Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3520. 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_endo.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; ------ daendo ------ 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 -1.64553 0.82173 -1.96998 C -0.63388 1.73225 -1.74495 C -1.27299 2.99357 -1.43266 C -2.63329 2.77008 -1.48762 O -2.88807 1.43839 -1.81716 O -1.49179 -0.46297 -2.62465 O -3.60369 3.88529 -1.41686 H 0.41824 1.54325 -1.79202 H -0.78549 3.9182 -1.20397 Add virtual bond connecting atoms H23 and H8 Dist= 1.71D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.63104 -0.31152 -0.69657 C 1.92549 0.75054 0.12422 C 1.77312 0.20056 1.56793 C 1.046 -1.17728 1.52173 C 0.71836 -1.53693 0.04755 C 2.0155 -1.47793 -0.73568 H 1.68092 -1.95082 1.93158 H 0.13775 -1.16018 2.11182 H 2.75838 0.0909 2. H 1.22977 0.90915 2.18119 H 2.44353 1.69794 0.12355 H 3.56177 -0.10438 -1.18488 H 2.38375 -2.33664 -1.25972 H 0.22954 -2.49755 -0.01714 C -0.17152 1.98566 -1.30129 C 0.51062 0.92269 -0.4921 C -0.13693 -0.46006 -0.49386 C -1.34453 -0.01144 -1.26228 O -1.37637 1.32262 -1.45802 O -0.07583 3.16219 -1.44679 O -2.28622 -0.73487 -1.33005 H 0.07688 1.67164 0.15543 H -0.90231 -0.15166 0.20431 Iteration 1 RMS(Cart)= 0.10184967 RMS(Int)= 0.70674336 Iteration 2 RMS(Cart)= 0.10127023 RMS(Int)= 0.69562296 Iteration 3 RMS(Cart)= 0.07614789 RMS(Int)= 0.69536582 Iteration 4 RMS(Cart)= 0.04956408 RMS(Int)= 0.69904716 Iteration 5 RMS(Cart)= 0.02439528 RMS(Int)= 0.70284368 Iteration 6 RMS(Cart)= 0.01213657 RMS(Int)= 0.70481699 Iteration 7 RMS(Cart)= 0.00615210 RMS(Int)= 0.70582780 Iteration 8 RMS(Cart)= 0.00296255 RMS(Int)= 0.70630610 Iteration 9 RMS(Cart)= 0.00138967 RMS(Int)= 0.70651254 Iteration 10 RMS(Cart)= 0.00063981 RMS(Int)= 0.70660294 Iteration 11 RMS(Cart)= 0.00029267 RMS(Int)= 0.70664304 Iteration 12 RMS(Cart)= 0.00013348 RMS(Int)= 0.70666098 Iteration 13 RMS(Cart)= 0.00006078 RMS(Int)= 0.70666906 Iteration 14 RMS(Cart)= 0.00002766 RMS(Int)= 0.70667271 Iteration 15 RMS(Cart)= 0.00001258 RMS(Int)= 0.70667436 Iteration 16 RMS(Cart)= 0.00000572 RMS(Int)= 0.70667511 Iteration 17 RMS(Cart)= 0.00000260 RMS(Int)= 0.70667545 Iteration 18 RMS(Cart)= 0.00000118 RMS(Int)= 0.70667561 Iteration 19 RMS(Cart)= 0.00000054 RMS(Int)= 0.70667568 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.70667571 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.70667573 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.70667573 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.70667574 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.70667574 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.70667574 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.70667574 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.70667574 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.70667574 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.6365 2.7287 0.1145 0.0922 0.8050 2 2.6357 2.5707 -0.0712 -0.0650 0.9134 3 2.0221 2.0232 0.0012 0.0012 4 2.6355 2.7750 0.1491 0.1395 0.9358 5 2.0220 2.0312 0.0092 0.0092 6 3.5445 3.2603 -0.3050 -0.2842 0.9318 7 2.6370 2.7854 0.1542 0.1484 0.9625 8 2.0220 2.0328 0.0108 0.0108 1.0000 9 2.0220 2.0345 0.0125 0.0125 1.0000 10 2.6358 2.8335 0.1489 0.1977 1.3276 11 2.0221 2.0328 0.0108 0.0108 1.0000 12 2.0220 2.0201 0.0125 -0.0018 -0.1440 13 2.6364 2.7770 0.1146 0.1406 1.2271 14 2.0221 2.0313 0.0092 0.0092 15 2.9698 2.9070 -0.0884 -0.0627 0.7095 16 2.0220 2.0232 0.0012 0.0012 17 1.7139 3.0589 1.4063 1.3450 0.9564 18 2.6069 2.7054 0.1138 0.0985 0.8651 19 2.6372 2.7001 -0.0108 0.0629 -5.8379 20 2.7402 2.4939 -0.2463 -0.2463 1.0000 21 2.7365 2.7327 0.0745 -0.0037 -0.0501 22 2.0220 2.0323 0.0103 0.0103 1.0000 23 2.6071 2.6861 0.1137 0.0790 0.6943 24 2.0220 2.0124 0.0103 -0.0096 -0.9298 25 2.6368 2.6460 -0.0440 0.0093 -0.2102 26 2.7968 2.5222 -0.2746 -0.2746 1.0000 27 2.0944 2.0590 -0.0461 -0.0354 0.7686 28 2.0944 2.0891 0.0090 -0.0053 29 2.0944 2.1320 0.0370 0.0376 1.0160 30 2.0945 2.0592 -0.1090 -0.0353 0.3237 31 2.0943 2.0792 -0.0609 -0.0151 0.2485 32 1.3772 1.5711 0.2422 0.1939 0.8004 33 2.0944 2.0546 -0.0784 -0.0397 0.5065 34 1.3828 1.6317 0.2563 0.2489 0.9711 35 1.9599 1.9040 -0.0213 -0.0559 2.6231 36 2.0943 2.0414 -0.0928 -0.0529 0.5699 37 1.8708 1.8601 0.0118 -0.0107 -0.9058 38 1.8708 1.8942 0.0256 0.0234 0.9143 39 1.8708 1.9397 0.0273 0.0689 2.5225 40 1.8708 1.8409 0.0347 -0.0300 -0.8641 41 1.8770 1.8824 -0.0023 0.0053 42 2.0943 2.0154 -0.0929 -0.0789 0.8502 43 1.8708 1.9633 0.0273 0.0924 3.3882 44 1.8708 1.8409 0.0347 -0.0299 -0.8629 45 1.8708 1.8720 0.0118 0.0012 0.0999 46 1.8708 1.9337 0.0256 0.0629 2.4585 47 1.8769 1.8305 -0.0022 -0.0464 48 2.0945 2.0118 -0.1090 -0.0827 0.7583 49 2.0943 2.0976 -0.0784 0.0033 -0.0427 50 1.3171 1.6051 0.2798 0.2881 1.0294 51 2.0944 2.0698 -0.0610 -0.0246 0.4028 52 1.3979 1.5913 0.2270 0.1934 0.8519 53 2.0077 1.9303 -0.0320 -0.0774 2.4168 54 2.0944 2.1039 -0.0461 0.0095 -0.2062 55 2.0945 2.1032 0.0370 0.0087 0.2351 56 2.0943 2.0738 0.0090 -0.0205 57 1.5015 1.5657 0.0031 0.0642 58 1.9214 1.7704 -0.1164 -0.1509 1.2965 59 2.1903 2.3034 0.0997 0.1131 1.1340 60 2.1357 2.1502 -0.0031 0.0145 61 1.6471 2.0688 0.3545 0.4218 1.1897 62 1.7418 1.8777 0.0598 0.1358 2.2733 63 1.3631 1.4762 0.2069 0.1131 0.5466 64 1.8613 1.9603 0.0872 0.0990 1.1362 65 2.2109 1.7996 -0.4990 -0.4113 0.8242 66 2.2109 2.2514 -0.0822 0.0404 -0.4920 67 2.2219 2.1153 -0.1121 -0.1066 0.9509 68 1.4142 2.0150 0.6074 0.6008 0.9892 69 1.1848 1.4555 0.3885 0.2708 0.6970 70 1.8603 1.8296 -0.1091 -0.0307 0.2813 71 2.2114 2.0457 -0.2997 -0.1657 0.5529 72 2.2114 1.9949 -0.4856 -0.2166 0.4460 73 1.9220 1.8759 0.0243 -0.0462 -1.9035 74 2.1206 2.1334 -0.0219 0.0128 -0.5848 75 2.2278 2.2479 -0.0224 0.0202 -0.8995 76 1.8598 1.9682 0.0815 0.1083 1.3289 77 2.2787 2.0976 -0.3105 -0.1811 0.5833 78 0.0006 0.5349 0.5071 0.5343 1.0537 79 -3.1410 -3.0597 0.0084 0.0813 80 -1.2305 -1.1050 0.1075 0.1255 1.1682 81 -3.1411 -2.6897 0.5134 0.4514 0.8792 82 0.0005 -0.0011 0.0147 -0.0017 -0.1125 83 1.9111 1.9536 0.1138 0.0426 0.3743 84 0.0002 0.0430 -0.0001 0.0428 85 -3.1413 3.1104 0.0063 6.2517 86 -3.1413 -3.0134 3.1349 0.1279 0.0408 87 0.0004 0.0540 -0.0002 0.0536 88 -0.0010 -0.5448 -0.4783 -0.5438 1.1371 89 2.1351 1.6368 -0.4956 -0.4984 1.0055 90 -2.1372 -2.6233 -0.4786 -0.4861 1.0158 91 3.1406 3.0434 -3.1318 -0.0972 0.0310 92 -1.0065 -1.0582 -0.0076 -0.0517 93 1.0044 0.9649 0.0095 -0.0395 94 1.2271 1.0587 -0.0883 -0.1684 1.9076 95 -2.9200 -3.0429 -0.1056 -0.1229 1.1638 96 -0.9091 -1.0198 -0.0886 -0.1107 1.2499 97 -0.7459 -1.1912 -0.5725 -0.4453 0.7778 98 1.1345 1.0557 -0.0828 -0.0788 0.9513 99 -2.9553 -2.9712 3.0392 -0.0159 -0.0052 100 -2.9064 3.0318 2.6405 5.9382 2.2489 101 -1.0259 -1.0045 -0.0114 0.0214 -1.8758 102 1.1674 1.2517 -0.0310 0.0843 -2.7235 103 1.3144 0.9208 -0.5309 -0.3936 0.7414 104 -3.0883 -3.1154 3.1004 -0.0271 -0.0087 105 -0.8950 -0.8592 -0.0608 0.0358 -0.5890 106 0.0006 -0.0010 -0.0003 -0.0015 107 2.1368 2.1556 -0.0272 0.0188 -0.6911 108 -2.1356 -2.1420 0.0049 -0.0064 109 -2.1356 -2.1419 0.0266 -0.0064 -0.2397 110 0.0007 0.0146 -0.0003 0.0140 111 2.0114 2.0002 0.0318 -0.0112 -0.3530 112 2.1367 2.1059 -0.0055 -0.0308 113 -2.0102 -2.0207 -0.0324 -0.0105 0.3243 114 0.0005 -0.0352 -0.0003 -0.0357 115 0.0002 0.5395 0.4786 0.5393 1.1267 116 -3.1414 -3.0825 3.1322 0.0589 0.0188 117 -1.2077 -1.0702 0.0888 0.1374 1.5478 118 -2.1360 -1.6644 0.4961 0.4716 0.9508 119 1.0055 0.9969 0.0081 -0.0087 120 2.9393 3.0091 -3.0354 0.0698 -0.0230 121 2.1365 2.6305 0.4789 0.4940 1.0315 122 -1.0052 -0.9915 -0.0091 0.0137 123 0.9286 1.0207 0.0891 0.0922 1.0348 124 1.9145 1.7002 -0.2383 -0.2143 0.8993 125 -0.3553 -0.4923 -0.1624 -0.1370 0.8437 126 -2.3620 -2.5067 -0.1884 -0.1447 0.7683 127 -0.0007 -0.5848 -0.5070 -0.5841 1.1521 128 3.1409 2.6298 -0.5133 -0.5111 0.9957 129 3.1410 3.0291 -0.0084 -0.1119 130 -0.0007 -0.0395 -0.0146 -0.0388 2.6540 131 1.1640 1.0337 -0.0873 -0.1303 1.4927 132 -1.9777 -2.0349 -0.0936 -0.0572 0.6117 133 1.1859 1.0803 -0.0635 -0.1056 1.6642 134 3.0022 -2.9639 -2.6701 -5.9661 2.2344 135 -0.9102 -0.9776 0.0799 -0.0674 -0.8441 136 -0.9911 -0.9327 0.0231 0.0584 2.5315 137 0.8252 1.3063 0.5581 0.4811 0.8621 138 -3.0872 -2.9906 0.1664 0.0966 0.5804 139 -3.0610 -3.0493 -0.0185 0.0117 -0.6314 140 -1.2447 -0.8103 0.5165 0.4344 0.8411 141 1.1261 1.1760 0.1248 0.0499 0.3996 142 -1.0772 -0.3716 0.6973 0.7056 1.0119 143 1.7733 2.3651 0.6673 0.5919 0.8869 144 0.0001 0.1572 0.1345 0.1571 1.1681 145 -3.1415 -2.3310 0.7360 0.8105 1.1011 146 -1.6489 -1.1434 0.5915 0.5055 0.8547 147 2.8611 2.9318 0.0586 0.0708 1.2077 148 -0.2805 0.4436 0.6602 0.7241 1.0969 149 -0.0001 -0.1940 -0.1714 -0.1938 1.1308 150 -2.8715 -3.0111 -0.1344 -0.1397 1.0392 151 -0.1104 -0.0586 0.0492 0.0518 1.0525 152 -1.7035 -2.3772 -0.6628 -0.6737 1.0165 153 1.4380 1.6731 0.2869 0.2350 0.8192 154 1.5931 2.2488 0.6573 0.6557 0.9975 155 0.0000 -0.0698 -0.0547 -0.0698 1.2771 156 3.1416 -2.3027 -2.2466 -5.4443 2.4234 157 -1.5485 -1.7588 -0.2198 -0.2103 0.9568 158 3.1416 2.2058 -0.9318 -0.9358 1.0043 159 0.0000 -0.0271 0.0179 -0.0271 -1.5184 160 -2.2059 -2.4272 -0.4065 -0.2213 0.5445 161 1.0945 0.9377 -0.3228 -0.1568 0.4856 162 0.0000 -0.0534 -0.0549 -0.0534 0.9724 163 -2.9829 -2.9717 0.0288 0.0112 0.3886 164 3.1415 2.2100 -0.8307 -0.9316 1.1214 165 0.1587 -0.7083 -0.7470 -0.8670 1.1606 166 -0.4201 -1.2262 -0.6727 -0.8061 1.1983 167 2.7215 2.9063 0.0821 0.1848 2.2522 168 0.0001 0.1624 0.1619 0.1623 1.0025 169 2.9706 3.0613 0.0727 0.0906 1.2466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.444 1.3952 1.5164 calculate D2E/DX2 analyti! ! R2 R(1,6) 1.3604 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) 1.4685 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) 1.7253 1.8757 1.5529 calculate D2E/DX2 analyti! ! R7 R(3,4) 1.474 1.3954 1.5586 calculate D2E/DX2 analyti! ! R8 R(3,9) 1.0757 1.07 1.0814 calculate D2E/DX2 analyti! ! R9 R(3,10) 1.0766 1.07 1.0832 calculate D2E/DX2 analyti! ! R10 R(4,5) 1.4994 1.3948 1.5524 calculate D2E/DX2 analyti! ! R11 R(4,7) 1.0757 1.07 1.0814 calculate D2E/DX2 analyti! ! R12 R(4,8) 1.069 1.07 1.0832 calculate D2E/DX2 analyti! ! R13 R(5,6) 1.4695 1.3951 1.5164 calculate D2E/DX2 analyti! ! R14 R(5,14) 1.0749 1.07 1.0798 calculate D2E/DX2 analyti! ! R15 R(5,17) 1.5383 1.5715 1.4779 calculate D2E/DX2 analyti! ! R16 R(6,13) 1.0706 1.07 1.0713 calculate D2E/DX2 analyti! ! R17 R(8,23) 1.6187 0.907 2.3953 calculate D2E/DX2 analyti! ! R18 R(15,16) 1.4316 1.3795 1.5 calculate D2E/DX2 analyti! ! R19 R(15,19) 1.4288 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) 1.4461 1.4481 1.5269 calculate D2E/DX2 analyti! ! R22 R(16,22) 1.0755 1.07 1.0809 calculate D2E/DX2 analyti! ! R23 R(17,18) 1.4214 1.3796 1.5 calculate D2E/DX2 analyti! ! R24 R(17,23) 1.0649 1.07 1.0809 calculate D2E/DX2 analyti! ! R25 R(18,19) 1.4002 1.3953 1.3487 calculate D2E/DX2 analyti! ! R26 R(18,21) 1.3347 1.48 1.1894 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 117.97 120.0007 114.7167 calculate D2E/DX2 analyti! ! A2 A(2,1,12) 119.6941 119.9986 121.0336 calculate D2E/DX2 analyti! ! A3 A(6,1,12) 122.157 120.0008 124.2454 calculate D2E/DX2 analyti! ! A4 A(1,2,3) 117.9857 120.0083 107.5127 calculate D2E/DX2 analyti! ! A5 A(1,2,11) 119.1267 119.9939 113.0138 calculate D2E/DX2 analyti! ! A6 A(1,2,16) 90.0147 78.9071 106.6635 calculate D2E/DX2 analyti! ! A7 A(3,2,11) 117.7213 119.9977 111.0087 calculate D2E/DX2 analyti! ! A8 A(3,2,16) 93.4886 79.2257 108.5994 calculate D2E/DX2 analyti! ! A9 A(11,2,16) 109.0925 112.2958 109.8534 calculate D2E/DX2 analyti! ! A10 A(2,3,4) 116.9611 119.9926 109.3544 calculate D2E/DX2 analyti! ! A11 A(2,3,9) 106.5756 107.1898 108.5462 calculate D2E/DX2 analyti! ! A12 A(2,3,10) 108.5285 107.1882 110.1199 calculate D2E/DX2 analyti! ! A13 A(4,3,9) 111.1358 107.1876 110.318 calculate D2E/DX2 analyti! ! A14 A(4,3,10) 105.473 107.1902 111.1646 calculate D2E/DX2 analyti! ! A15 A(9,3,10) 107.851 107.5465 107.2852 calculate D2E/DX2 analyti! ! A16 A(3,4,5) 115.4715 119.9949 109.3543 calculate D2E/DX2 analyti! ! A17 A(3,4,7) 112.487 107.1905 110.3169 calculate D2E/DX2 analyti! ! A18 A(3,4,8) 105.4749 107.1898 111.1644 calculate D2E/DX2 analyti! ! A19 A(5,4,7) 107.2584 107.1906 108.5478 calculate D2E/DX2 analyti! ! A20 A(5,4,8) 110.7921 107.1905 110.1203 calculate D2E/DX2 analyti! ! A21 A(7,4,8) 104.8775 107.5371 107.2846 calculate D2E/DX2 analyti! ! A22 A(4,5,6) 115.2691 120.0057 107.5136 calculate D2E/DX2 analyti! ! A23 A(4,5,14) 120.1863 119.9945 111.011 calculate D2E/DX2 analyti! ! A24 A(4,5,17) 91.9675 75.4629 107.5302 calculate D2E/DX2 analyti! ! A25 A(6,5,14) 118.5926 119.9998 113.0118 calculate D2E/DX2 analyti! ! A26 A(6,5,17) 91.1757 80.0941 106.109 calculate D2E/DX2 analyti! ! A27 A(14,5,17) 110.5992 115.0313 111.3636 calculate D2E/DX2 analyti! ! A28 A(1,6,5) 120.5422 119.9977 114.7176 calculate D2E/DX2 analyti! ! A29 A(1,6,13) 120.5045 120.006 124.2462 calculate D2E/DX2 analyti! ! A30 A(5,6,13) 118.8195 119.9963 121.0319 calculate D2E/DX2 analyti! ! A31 A(4,8,23) 89.7086 86.0317 86.3829 calculate D2E/DX2 analyti! ! A32 A(16,15,19) 101.439 110.0855 96.7467 calculate D2E/DX2 analyti! ! A33 A(16,15,20) 131.9741 125.4962 136.921 calculate D2E/DX2 analyti! ! A34 A(19,15,20) 123.1979 122.3655 122.0087 calculate D2E/DX2 analyti! ! A35 A(2,16,15) 118.5346 94.3695 134.9934 calculate D2E/DX2 analyti! ! A36 A(2,16,17) 107.5831 99.7997 106.6474 calculate D2E/DX2 analyti! ! A37 A(2,16,22) 84.578 78.0973 101.81 calculate D2E/DX2 analyti! ! A38 A(15,16,17) 112.3189 106.6442 116.6326 calculate D2E/DX2 analyti! ! A39 A(15,16,22) 103.1112 126.6779 69.4928 calculate D2E/DX2 analyti! ! A40 A(17,16,22) 128.9954 126.6779 117.2577 calculate D2E/DX2 analyti! ! A41 A(5,17,16) 121.1974 127.3077 114.4563 calculate D2E/DX2 analyti! ! A42 A(5,17,18) 115.4516 81.0256 150.6303 calculate D2E/DX2 analyti! ! A43 A(5,17,23) 83.3959 67.8817 112.3986 calculate D2E/DX2 analyti! ! A44 A(16,17,18) 104.8285 106.5872 94.0814 calculate D2E/DX2 analyti! ! A45 A(16,17,23) 117.2122 126.7064 92.36 calculate D2E/DX2 analyti! ! A46 A(18,17,23) 114.2987 126.7064 71.0648 calculate D2E/DX2 analyti! ! A47 A(17,18,19) 107.4783 110.1239 112.9037 calculate D2E/DX2 analyti! ! A48 A(17,18,21) 122.2363 121.502 118.9909 calculate D2E/DX2 analyti! ! A49 A(19,18,21) 128.7966 127.6419 125.0744 calculate D2E/DX2 analyti! ! A50 A(15,19,18) 112.7671 106.5591 115.9019 calculate D2E/DX2 analyti! ! A51 A(8,23,17) 120.1822 130.5593 94.9788 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) 30.649 0.0332 58.1427 calculate D2E/DX2 analyti! ! D2 D(6,1,2,11) -175.3088 -179.9668 -179.0054 calculate D2E/DX2 analyti! ! D3 D(6,1,2,16) -63.3101 -70.5023 -58.1886 calculate D2E/DX2 analyti! ! D4 D(12,1,2,3) -154.1059 -179.9691 -121.1382 calculate D2E/DX2 analyti! ! D5 D(12,1,2,11) -0.0638 0.0309 1.7137 calculate D2E/DX2 analyti! ! D6 D(12,1,2,16) 111.935 109.4954 122.5305 calculate D2E/DX2 analyti! ! D7 D(2,1,6,5) 2.4665 0.0142 -0.0016 calculate D2E/DX2 analyti! ! D8 D(2,1,6,13) 178.2129 -179.9814 -179.2544 calculate D2E/DX2 analyti! ! D9 D(12,1,6,5) -172.6542 -179.9835 179.253 calculate D2E/DX2 analyti! ! D10 D(12,1,6,13) 3.0923 0.0208 0.0002 calculate D2E/DX2 analyti! ! D11 D(1,2,3,4) -31.2146 -0.0569 -54.8612 calculate D2E/DX2 analyti! ! D12 D(1,2,3,9) 93.7795 122.3345 65.5387 calculate D2E/DX2 analyti! ! D13 D(1,2,3,10) -150.303 -122.4503 -177.2884 calculate D2E/DX2 analyti! ! D14 D(11,2,3,4) 174.3759 179.9431 -178.9395 calculate D2E/DX2 analyti! ! D15 D(11,2,3,9) -60.6299 -57.6655 -58.5395 calculate D2E/DX2 analyti! ! D16 D(11,2,3,10) 55.2875 57.5497 58.6334 calculate D2E/DX2 analyti! ! D17 D(16,2,3,4) 60.6585 70.3053 60.191 calculate D2E/DX2 analyti! ! D18 D(16,2,3,9) -174.3474 -167.3034 -179.409 calculate D2E/DX2 analyti! ! D19 D(16,2,3,10) -58.4299 -52.0881 -62.2361 calculate D2E/DX2 analyti! ! D20 D(1,2,16,15) -68.2486 -42.7363 -108.3403 calculate D2E/DX2 analyti! ! D21 D(1,2,16,17) 60.4896 65.0046 55.512 calculate D2E/DX2 analyti! ! D22 D(1,2,16,22) -170.2396 -169.3284 178.94 calculate D2E/DX2 analyti! ! D23 D(3,2,16,15) 173.7081 -166.5231 136.0559 calculate D2E/DX2 analyti! ! D24 D(3,2,16,17) -57.5537 -58.7821 -60.0919 calculate D2E/DX2 analyti! ! D25 D(3,2,16,22) 71.7171 66.8848 63.3362 calculate D2E/DX2 analyti! ! D26 D(11,2,16,15) 52.7598 75.3106 14.4765 calculate D2E/DX2 analyti! ! D27 D(11,2,16,17) -178.502 -176.9484 178.3288 calculate D2E/DX2 analyti! ! D28 D(11,2,16,22) -49.2312 -51.2815 -58.2432 calculate D2E/DX2 analyti! ! D29 D(2,3,4,5) -0.0549 0.0332 0.0002 calculate D2E/DX2 analyti! ! D30 D(2,3,4,7) 123.5083 122.4308 119.3124 calculate D2E/DX2 analyti! ! D31 D(2,3,4,8) -122.7298 -122.3637 -121.8002 calculate D2E/DX2 analyti! ! D32 D(9,3,4,5) -122.7246 -122.3592 -119.3107 calculate D2E/DX2 analyti! ! D33 D(9,3,4,7) 0.8386 0.0384 0.0015 calculate D2E/DX2 analyti! ! D34 D(9,3,4,8) 114.6005 115.2439 118.8889 calculate D2E/DX2 analyti! ! D35 D(10,3,4,5) 120.6583 122.4256 121.8003 calculate D2E/DX2 analyti! ! D36 D(10,3,4,7) -115.7784 -115.1768 -118.8875 calculate D2E/DX2 analyti! ! D37 D(10,3,4,8) -2.0165 0.0287 -0.0001 calculate D2E/DX2 analyti! ! D38 D(3,4,5,6) 30.9114 0.0143 54.8601 calculate D2E/DX2 analyti! ! D39 D(3,4,5,14) -176.612 -179.9889 178.9381 calculate D2E/DX2 analyti! ! D40 D(3,4,5,17) -61.3191 -69.1941 -59.0186 calculate D2E/DX2 analyti! ! D41 D(7,4,5,6) -95.3606 -122.3833 -65.5395 calculate D2E/DX2 analyti! ! D42 D(7,4,5,14) 57.1161 57.6136 58.5385 calculate D2E/DX2 analyti! ! D43 D(7,4,5,17) 172.4089 168.4084 -179.4181 calculate D2E/DX2 analyti! ! D44 D(8,4,5,6) 150.7138 122.4108 177.2872 calculate D2E/DX2 analyti! ! D45 D(8,4,5,14) -56.8095 -57.5924 -58.6349 calculate D2E/DX2 analyti! ! D46 D(8,4,5,17) 58.4833 53.2025 63.4085 calculate D2E/DX2 analyti! ! D47 D(3,4,8,23) 97.4158 109.6929 82.3892 calculate D2E/DX2 analyti! ! D48 D(5,4,8,23) -28.2072 -20.3585 -38.964 calculate D2E/DX2 analyti! ! D49 D(7,4,8,23) -143.6258 -135.333 -156.9198 calculate D2E/DX2 analyti! ! D50 D(4,5,6,1) -33.5073 -0.0379 -58.1409 calculate D2E/DX2 analyti! ! D51 D(4,5,6,13) 150.6755 179.9577 121.1383 calculate D2E/DX2 analyti! ! D52 D(14,5,6,1) 173.5529 179.9652 179.0048 calculate D2E/DX2 analyti! ! D53 D(14,5,6,13) -2.2643 -0.0391 -1.716 calculate D2E/DX2 analyti! ! D54 D(17,5,6,1) 59.2245 66.6906 56.687 calculate D2E/DX2 analyti! ! D55 D(17,5,6,13) -116.5927 -113.3138 -124.0338 calculate D2E/DX2 analyti! ! D56 D(4,5,17,16) 61.8964 67.9475 60.6753 calculate D2E/DX2 analyti! ! D57 D(4,5,17,18) -169.8193 172.0122 -133.9545 calculate D2E/DX2 analyti! ! D58 D(4,5,17,23) -56.0119 -52.1494 -42.9973 calculate D2E/DX2 analyti! ! D59 D(6,5,17,16) -53.439 -56.7838 -54.1412 calculate D2E/DX2 analyti! ! D60 D(6,5,17,18) 74.8452 47.281 111.229 calculate D2E/DX2 analyti! ! D61 D(6,5,17,23) -171.3473 -176.8807 -157.8138 calculate D2E/DX2 analyti! ! D62 D(14,5,17,16) -174.7101 -175.3797 -177.5006 calculate D2E/DX2 analyti! ! D63 D(14,5,17,18) -46.4258 -71.3149 -12.1304 calculate D2E/DX2 analyti! ! D64 D(14,5,17,23) 67.3816 64.5235 78.8268 calculate D2E/DX2 analyti! ! D65 D(4,8,23,17) -21.2908 -61.7205 18.1843 calculate D2E/DX2 analyti! ! D66 D(19,15,16,2) 135.5121 101.6012 178.0721 calculate D2E/DX2 analyti! ! D67 D(19,15,16,17) 9.0054 0.0053 15.4147 calculate D2E/DX2 analyti! ! D68 D(19,15,16,22) -133.5591 -179.9947 -95.652 calculate D2E/DX2 analyti! ! D69 D(20,15,16,2) -65.5123 -94.4778 -26.7014 calculate D2E/DX2 analyti! ! D70 D(20,15,16,17) 167.981 163.9262 170.6413 calculate D2E/DX2 analyti! ! D71 D(20,15,16,22) 25.4165 -16.0738 59.5746 calculate D2E/DX2 analyti! ! D72 D(16,15,19,18) -11.1132 -0.0069 -19.6499 calculate D2E/DX2 analyti! ! D73 D(20,15,19,18) -172.526 -164.5232 -179.9244 calculate D2E/DX2 analyti! ! D74 D(2,16,17,5) -3.3588 -6.3258 -0.6878 calculate D2E/DX2 analyti! ! D75 D(2,16,17,18) -136.2048 -97.6061 -173.5539 calculate D2E/DX2 analyti! ! D76 D(2,16,17,23) 95.8593 82.3939 115.2699 calculate D2E/DX2 analyti! ! D77 D(15,16,17,5) 128.8451 91.2787 166.6017 calculate D2E/DX2 analyti! ! D78 D(15,16,17,18) -4.0008 -0.0016 -6.2644 calculate D2E/DX2 analyti! ! D79 D(15,16,17,23) -131.9367 179.9984 -77.4406 calculate D2E/DX2 analyti! ! D80 D(22,16,17,5) -100.7727 -88.7213 -113.9137 calculate D2E/DX2 analyti! ! D81 D(22,16,17,18) 126.3813 179.9984 73.2201 calculate D2E/DX2 analyti! ! D82 D(22,16,17,23) -1.5546 -0.0016 2.0439 calculate D2E/DX2 analyti! ! D83 D(5,17,18,19) -139.0688 -126.3877 -172.9674 calculate D2E/DX2 analyti! ! D84 D(5,17,18,21) 53.7274 62.709 25.718 calculate D2E/DX2 analyti! ! D85 D(16,17,18,19) -3.0614 -0.0027 -6.2936 calculate D2E/DX2 analyti! ! D86 D(16,17,18,21) -170.2652 -170.906 -167.6082 calculate D2E/DX2 analyti! ! D87 D(23,17,18,19) 126.6223 179.9973 84.8045 calculate D2E/DX2 analyti! ! D88 D(23,17,18,21) -40.5815 9.094 -76.5101 calculate D2E/DX2 analyti! ! D89 D(16,17,23,8) -70.2577 -24.0713 -101.1601 calculate D2E/DX2 analyti! ! D90 D(18,17,23,8) 166.5188 155.9287 165.3329 calculate D2E/DX2 analyti! ! D91 D(17,18,19,15) 9.3065 0.0059 18.5598 calculate D2E/DX2 analyti! ! D92 D(21,18,19,15) 175.3977 170.2044 178.5362 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 -1.593932 1.111010 0.470767 2 6 0 -0.263060 1.122547 -0.089363 3 6 0 0.550244 2.331761 0.091545 4 6 0 -0.168685 3.616728 0.159234 5 6 0 -1.660093 3.528680 0.032081 6 6 0 -2.262162 2.293144 0.552193 7 1 0 0.043032 4.159495 1.063530 8 1 0 0.244191 4.216158 -0.623718 9 1 0 1.144406 2.172773 0.974060 10 1 0 1.220757 2.421556 -0.745985 11 1 0 0.252253 0.190226 -0.232943 12 1 0 -2.050365 0.179080 0.734355 13 1 0 -3.261765 2.327184 0.934149 14 1 0 -2.254984 4.423832 0.016414 15 6 0 -1.717901 0.746437 -2.353854 16 6 0 -0.903519 1.652022 -1.601333 17 6 0 -1.557181 2.922475 -1.378028 18 6 0 -2.781115 2.832883 -2.095238 19 8 0 -2.791659 1.598712 -2.756550 20 8 0 -1.446569 -0.402143 -2.944422 21 8 0 -3.575173 3.889115 -2.283095 22 1 0 0.086458 1.456442 -1.973211 23 1 0 -0.993367 3.802659 -1.581658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443987 0.000000 3 C 2.496303 1.468465 0.000000 4 C 2.899483 2.508315 1.473968 0.000000 5 C 2.458038 2.784947 2.514307 1.499406 0.000000 6 C 1.360368 2.403810 2.850143 2.507775 1.469541 7 H 3.510595 3.262807 2.131345 1.075719 2.088648 8 H 3.770747 3.180136 2.038681 1.069017 2.128144 9 H 2.979789 2.052999 1.075704 2.114983 3.254386 10 H 3.334740 2.078531 1.076619 2.044116 3.182831 11 H 2.179782 1.074888 2.186381 3.474464 3.856499 12 H 1.070656 2.182453 3.436627 3.960922 3.444608 13 H 2.115530 3.389832 3.904025 3.439558 2.196058 14 H 3.408550 3.857128 3.500244 2.241530 1.074913 15 C 2.850748 2.717709 3.692927 4.117554 3.665638 16 C 2.250102 1.725278 2.332660 2.738548 2.600441 17 C 2.588590 2.564206 2.636252 2.184738 1.538337 18 C 3.310382 3.645461 4.016353 3.538622 2.503259 19 O 3.476777 3.706000 4.451665 4.410689 3.575148 20 O 3.738297 3.446264 4.547371 5.236123 4.935233 21 O 4.384853 4.841121 5.008326 4.200396 3.026134 22 H 2.985978 1.944874 2.290087 3.046187 3.371322 23 H 3.437747 3.153300 2.710329 1.935297 1.767411 6 7 8 9 10 6 C 0.000000 7 H 3.009759 0.000000 8 H 3.370838 1.700141 0.000000 9 H 3.434700 2.273344 2.745670 0.000000 10 H 3.719204 2.771609 2.046761 1.739620 0.000000 11 H 3.370606 4.180874 4.044860 2.486621 2.485969 12 H 2.132442 4.509365 4.838114 3.773438 4.233243 13 H 1.070633 3.780977 4.276318 4.409056 4.787981 14 H 2.197030 2.539134 2.588198 4.188103 4.083031 15 C 3.336709 5.140852 4.345358 4.615436 3.745261 16 C 2.625761 3.779534 2.974519 3.331340 2.415854 17 C 2.149141 3.170505 2.342549 3.659637 2.892636 18 C 2.751276 4.439991 3.637484 5.026535 4.243189 19 O 3.422043 5.402415 4.540526 5.453403 4.562776 20 O 4.489552 6.252290 5.438109 5.357037 4.463298 21 O 3.508558 4.936032 4.177084 5.985760 5.245702 22 H 3.548768 4.065732 3.076043 3.212288 1.929809 23 H 2.905477 2.863298 1.618697 3.709218 2.740099 11 12 13 14 15 11 H 0.000000 12 H 2.497567 0.000000 13 H 4.275162 2.474219 0.000000 14 H 4.926646 4.309899 2.500356 0.000000 15 C 2.947735 3.157445 3.961469 4.407932 0.000000 16 C 2.311957 2.990025 3.527866 3.482312 1.431639 17 C 3.471377 3.497372 2.933622 2.164595 2.390232 18 C 4.433182 3.947564 3.108688 2.695739 2.355964 19 O 4.197360 3.840741 3.791165 3.994828 1.428808 20 O 3.254077 3.773034 5.078137 5.719276 1.319707 21 O 5.703867 5.019403 3.590058 2.704915 3.651149 22 H 2.158547 3.678122 4.519019 4.271576 1.976034 23 H 4.052194 4.428486 3.694853 2.128701 3.234460 16 17 18 19 20 16 C 0.000000 17 C 1.446096 0.000000 18 C 2.272387 1.421419 0.000000 19 O 2.214146 2.275216 1.400223 0.000000 20 O 2.513639 3.676807 3.601044 2.418261 0.000000 21 O 3.550651 2.413676 1.334707 2.466576 4.835618 22 H 1.075453 2.281457 3.183152 2.986204 2.597645 23 H 2.152604 1.064930 2.097683 3.077598 4.443296 21 22 23 21 O 0.000000 22 H 4.406979 0.000000 23 H 2.676791 2.612292 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826551 -0.815632 1.452489 2 6 0 1.099073 -1.516102 0.219537 3 6 0 2.083258 -0.933017 -0.701214 4 6 0 2.195251 0.536609 -0.716636 5 6 0 1.277791 1.263104 0.220748 6 6 0 0.940846 0.539924 1.454859 7 1 0 3.195317 0.875208 -0.510744 8 1 0 2.010398 0.826147 -1.728957 9 1 0 3.028574 -1.391658 -0.470639 10 1 0 1.817905 -1.211422 -1.706792 11 1 0 0.941095 -2.578400 0.175392 12 1 0 0.471192 -1.359028 2.303810 13 1 0 0.720663 1.102332 2.338868 14 1 0 1.257276 2.337759 0.232320 15 6 0 -1.557882 -1.038373 -0.094001 16 6 0 -0.232955 -0.715846 -0.530047 17 6 0 0.029466 0.705507 -0.484413 18 6 0 -1.205457 1.291082 -0.093903 19 8 0 -2.146907 0.259482 0.006578 20 8 0 -2.266060 -2.149396 -0.169762 21 8 0 -1.409940 2.609635 -0.126307 22 1 0 -0.065291 -1.409488 -1.334627 23 1 0 0.470476 1.147242 -1.347232 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2135094 0.9735977 0.6722586 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 477.8824261173 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) = 0.850479784278E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 1.0018 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=1.26D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.78D-03 Max=2.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.29D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.30D-04 Max=1.51D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.73D-05 Max=2.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.82D-06 Max=5.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.04D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.15D-07 Max=2.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.03D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.02D-09 Max=4.86D-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 -- -1.66014 -1.48324 -1.37919 -1.32570 -1.26145 Alpha occ. eigenvalues -- -1.23586 -1.19692 -1.00676 -0.91783 -0.90050 Alpha occ. eigenvalues -- -0.84079 -0.81513 -0.71578 -0.67665 -0.66672 Alpha occ. eigenvalues -- -0.64501 -0.63048 -0.59944 -0.58353 -0.57187 Alpha occ. eigenvalues -- -0.56292 -0.54901 -0.54087 -0.52343 -0.51675 Alpha occ. eigenvalues -- -0.50239 -0.47119 -0.46228 -0.45757 -0.44164 Alpha occ. eigenvalues -- -0.42750 -0.42179 -0.40544 -0.36818 Alpha virt. eigenvalues -- -0.02132 0.00246 0.01463 0.03109 0.05785 Alpha virt. eigenvalues -- 0.08156 0.08642 0.10048 0.10250 0.10688 Alpha virt. eigenvalues -- 0.11269 0.11773 0.12709 0.12809 0.13441 Alpha virt. eigenvalues -- 0.13690 0.14161 0.14542 0.15320 0.15390 Alpha virt. eigenvalues -- 0.15662 0.16049 0.17013 0.18208 0.18421 Alpha virt. eigenvalues -- 0.18863 0.20071 0.21105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.180519 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.019318 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152928 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154844 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.033897 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173007 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 0.906237 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.914378 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900736 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913743 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860168 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852075 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 0.856305 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840801 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.649577 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.240101 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.203304 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.658774 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 6.227460 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.286505 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.312830 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.833132 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829363 Mulliken charges: 1 1 C -0.180519 2 C -0.019318 3 C -0.152928 4 C -0.154844 5 C -0.033897 6 C -0.173007 7 H 0.093763 8 H 0.085622 9 H 0.099264 10 H 0.086257 11 H 0.139832 12 H 0.147925 13 H 0.143695 14 H 0.159199 15 C 0.350423 16 C -0.240101 17 C -0.203304 18 C 0.341226 19 O -0.227460 20 O -0.286505 21 O -0.312830 22 H 0.166868 23 H 0.170637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032594 2 C 0.120514 3 C 0.032594 4 C 0.024542 5 C 0.125302 6 C -0.029312 15 C 0.350423 16 C -0.073234 17 C -0.032666 18 C 0.341226 19 O -0.227460 20 O -0.286505 21 O -0.312830 APT charges: 1 1 C -0.180519 2 C -0.019318 3 C -0.152928 4 C -0.154844 5 C -0.033897 6 C -0.173007 7 H 0.093763 8 H 0.085622 9 H 0.099264 10 H 0.086257 11 H 0.139832 12 H 0.147925 13 H 0.143695 14 H 0.159199 15 C 0.350423 16 C -0.240101 17 C -0.203304 18 C 0.341226 19 O -0.227460 20 O -0.286505 21 O -0.312830 22 H 0.166868 23 H 0.170637 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.032594 2 C 0.120514 3 C 0.032594 4 C 0.024542 5 C 0.125302 6 C -0.029312 15 C 0.350423 16 C -0.073234 17 C -0.032666 18 C 0.341226 19 O -0.227460 20 O -0.286505 21 O -0.312830 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5809 Y= -1.2184 Z= -0.9475 Tot= 5.7904 N-N= 4.778824261173D+02 E-N=-8.566829201335D+02 KE=-4.738391701245D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 56.614 8.605 106.797 -1.216 0.999 40.611 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 -0.017824277 0.016655327 0.050239403 2 6 -0.060292033 0.013676182 -0.058394040 3 6 0.024394033 -0.009430038 0.037162884 4 6 0.005273529 0.027330338 0.071329606 5 6 -0.000968441 -0.070795583 -0.001446225 6 6 -0.002895044 -0.022307525 0.061876004 7 1 0.010479477 0.014171524 0.034526419 8 1 0.021358684 0.036444603 -0.025924510 9 1 0.022440788 -0.001002283 0.031941749 10 1 0.032989176 -0.000724129 -0.025445184 11 1 0.011993949 -0.020908219 0.003545898 12 1 -0.007900375 -0.017663302 0.006826076 13 1 -0.020170193 0.002693751 0.006979617 14 1 -0.011749772 0.023338005 0.010694049 15 6 -0.000829203 -0.107650430 -0.098109034 16 6 0.090380440 -0.070856527 0.052340681 17 6 -0.000956322 0.040567215 -0.033101547 18 6 -0.121895427 0.123784091 -0.065255721 19 8 -0.055926428 -0.023633276 -0.029392378 20 8 -0.054154714 0.146850662 0.075552017 21 8 0.081626528 -0.156579125 0.010333131 22 1 0.032131921 0.019567866 -0.041024129 23 1 0.022493705 0.036470873 -0.075254768 ------------------------------------------------------------------- Cartesian Forces: Max 0.156579125 RMS 0.052210428 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.173926635 RMS 0.029152507 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 --- 0.00318 0.00668 0.01131 0.01226 0.01480 Eigenvalues --- 0.01583 0.01775 0.01942 0.02168 0.02444 Eigenvalues --- 0.02756 0.03032 0.03395 0.03412 0.03658 Eigenvalues --- 0.03717 0.03895 0.04292 0.04319 0.04458 Eigenvalues --- 0.04727 0.05038 0.05817 0.06244 0.06849 Eigenvalues --- 0.09099 0.09428 0.09905 0.10873 0.10955 Eigenvalues --- 0.11398 0.11711 0.12649 0.14492 0.14694 Eigenvalues --- 0.15892 0.18247 0.19931 0.22429 0.27265 Eigenvalues --- 0.28539 0.31832 0.34754 0.35818 0.38737 Eigenvalues --- 0.39194 0.39322 0.39874 0.40070 0.40720 Eigenvalues --- 0.40972 0.41358 0.43782 0.44742 0.46225 Eigenvalues --- 0.49457 0.50581 0.50967 0.56574 0.58084 Eigenvalues --- 0.65853 0.69043 0.773311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D33 D34 D30 D32 D36 1 0.25166 0.23611 0.22861 0.22652 0.22633 D31 D12 D37 D29 D35 1 0.21306 -0.21276 0.21078 0.20346 0.20118 QST in optimization variable space. Eigenvectors 1 and 14 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02673 0.02673 0.08728 0.03412 2 R2 -0.01935 -0.01935 -0.01554 0.00668 3 R3 0.00029 0.00029 -0.00759 0.01131 4 R4 0.04084 0.04084 -0.00264 0.01226 5 R5 0.00236 0.00236 -0.00120 0.01480 6 R6 -0.07369 -0.07369 0.01096 0.01583 7 R7 0.04110 0.04110 0.01295 0.01775 8 R8 0.00275 0.00275 -0.00460 0.01942 9 R9 0.00319 0.00319 -0.00032 0.02168 10 R10 0.04214 0.04214 -0.01062 0.02444 11 R11 0.00274 0.00274 0.01297 0.02756 12 R12 -0.00083 -0.00083 0.00365 0.03032 13 R13 0.03027 0.03027 -0.00347 0.03395 14 R14 0.00234 0.00234 0.00583 0.00318 15 R15 -0.02152 -0.02152 -0.00205 0.03658 16 R16 0.00030 0.00030 0.00992 0.03717 17 R17 0.35109 0.35109 0.00387 0.03895 18 R18 0.02965 0.02965 0.00952 0.04292 19 R19 0.00389 0.00389 -0.00032 0.04319 20 R20 -0.06281 -0.06281 0.00000 0.04458 21 R21 0.01163 0.01163 -0.00209 0.04727 22 R22 0.00263 0.00263 0.00270 0.05038 23 R23 0.02440 0.02440 -0.00213 0.05817 24 R24 0.00266 0.00266 0.00018 0.06244 25 R25 -0.00758 -0.00758 -0.00298 0.06849 26 R26 -0.07000 -0.07000 0.00062 0.09099 27 A1 -0.01438 -0.01438 0.00121 0.09428 28 A2 0.00342 0.00342 0.00336 0.09905 29 A3 0.01089 0.01089 -0.00102 0.10873 30 A4 -0.02730 -0.02730 0.01053 0.10955 31 A5 -0.01020 -0.01020 0.00243 0.11398 32 A6 0.05946 0.05946 0.01536 0.11711 33 A7 -0.01552 -0.01552 0.00966 0.12649 34 A8 0.06583 0.06583 0.00244 0.14492 35 A9 -0.00803 -0.00803 0.03707 0.14694 36 A10 -0.02455 -0.02455 0.02205 0.15892 37 A11 0.00183 0.00183 -0.00305 0.18247 38 A12 0.00825 0.00825 -0.00513 0.19931 39 A13 0.00975 0.00975 0.01141 0.22429 40 A14 0.00665 0.00665 -0.01206 0.27265 41 A15 -0.00045 -0.00045 0.02303 0.28539 42 A16 -0.02723 -0.02723 -0.01336 0.31832 43 A17 0.01036 0.01036 0.00714 0.34754 44 A18 0.00807 0.00807 0.00696 0.35818 45 A19 0.00475 0.00475 0.01775 0.38737 46 A20 0.00925 0.00925 -0.00173 0.39194 47 A21 -0.00283 -0.00283 0.00799 0.39322 48 A22 -0.02920 -0.02920 0.00804 0.39874 49 A23 -0.01438 -0.01438 0.01240 0.40070 50 A24 0.07400 0.07400 -0.00704 0.40720 51 A25 -0.01298 -0.01298 -0.00112 0.40972 52 A26 0.05529 0.05529 -0.00239 0.41358 53 A27 -0.01129 -0.01129 0.00961 0.43782 54 A28 -0.01111 -0.01111 -0.03745 0.44742 55 A29 0.00896 0.00896 -0.01348 0.46225 56 A30 0.00201 0.00201 0.00424 0.49457 57 A31 -0.00270 -0.00270 -0.03616 0.50581 58 A32 -0.02920 -0.02920 0.02523 0.50967 59 A33 0.02406 0.02406 -0.10788 0.56574 60 A34 0.00037 0.00037 -0.08726 0.58084 61 A35 0.09776 0.09776 -0.04952 0.65853 62 A36 0.01655 0.01655 0.04707 0.69043 63 A37 0.04923 0.04923 0.03394 0.77331 64 A38 0.01677 0.01677 0.000001000.00000 65 A39 -0.12529 -0.12529 0.000001000.00000 66 A40 -0.02457 -0.02457 0.000001000.00000 67 A41 -0.02752 -0.02752 0.000001000.00000 68 A42 0.15574 0.15574 0.000001000.00000 69 A43 0.09506 0.09506 0.000001000.00000 70 A44 -0.01695 -0.01695 0.000001000.00000 71 A45 -0.07264 -0.07264 0.000001000.00000 72 A46 -0.13276 -0.13276 0.000001000.00000 73 A47 -0.00249 -0.00249 0.000001000.00000 74 A48 -0.00145 -0.00145 0.000001000.00000 75 A49 -0.00095 -0.00095 0.000001000.00000 76 A50 0.02190 0.02190 0.000001000.00000 77 A51 -0.07134 -0.07134 0.000001000.00000 78 D1 0.13199 0.13199 0.000001000.00000 79 D2 0.00268 0.00268 0.000001000.00000 80 D3 0.02674 0.02674 0.000001000.00000 81 D4 0.13160 0.13160 0.000001000.00000 82 D5 0.00229 0.00229 0.000001000.00000 83 D6 0.02635 0.02635 0.000001000.00000 84 D7 0.00139 0.00139 0.000001000.00000 85 D8 -0.00073 -0.00073 0.000001000.00000 86 D9 0.00220 0.00220 0.000001000.00000 87 D10 0.00009 0.00009 0.000001000.00000 88 D11 -0.12553 -0.12553 0.000001000.00000 89 D12 -0.12867 -0.12867 0.000001000.00000 90 D13 -0.12418 -0.12418 0.000001000.00000 91 D14 0.00050 0.00050 0.000001000.00000 92 D15 -0.00264 -0.00264 0.000001000.00000 93 D16 0.00185 0.00185 0.000001000.00000 94 D17 -0.02504 -0.02504 0.000001000.00000 95 D18 -0.02818 -0.02818 0.000001000.00000 96 D19 -0.02369 -0.02369 0.000001000.00000 97 D20 -0.14239 -0.14239 0.000001000.00000 98 D21 -0.02053 -0.02053 0.000001000.00000 99 D22 -0.02793 -0.02793 0.000001000.00000 100 D23 -0.12129 -0.12129 0.000001000.00000 101 D24 0.00056 0.00056 0.000001000.00000 102 D25 -0.00684 -0.00684 0.000001000.00000 103 D26 -0.13104 -0.13104 0.000001000.00000 104 D27 -0.00919 -0.00919 0.000001000.00000 105 D28 -0.01659 -0.01659 0.000001000.00000 106 D29 -0.00225 -0.00225 0.000001000.00000 107 D30 -0.00908 -0.00908 0.000001000.00000 108 D31 -0.00278 -0.00278 0.000001000.00000 109 D32 0.00621 0.00621 0.000001000.00000 110 D33 -0.00062 -0.00062 0.000001000.00000 111 D34 0.00568 0.00568 0.000001000.00000 112 D35 -0.00196 -0.00196 0.000001000.00000 113 D36 -0.00879 -0.00879 0.000001000.00000 114 D37 -0.00249 -0.00249 0.000001000.00000 115 D38 0.12170 0.12170 0.000001000.00000 116 D39 -0.00381 -0.00381 0.000001000.00000 117 D40 0.02697 0.02697 0.000001000.00000 118 D41 0.12404 0.12404 0.000001000.00000 119 D42 -0.00147 -0.00147 0.000001000.00000 120 D43 0.02931 0.02931 0.000001000.00000 121 D44 0.12005 0.12005 0.000001000.00000 122 D45 -0.00545 -0.00545 0.000001000.00000 123 D46 0.02533 0.02533 0.000001000.00000 124 D47 -0.06440 -0.06440 0.000001000.00000 125 D48 -0.04187 -0.04187 0.000001000.00000 126 D49 -0.05028 -0.05028 0.000001000.00000 127 D50 -0.13219 -0.13219 0.000001000.00000 128 D51 -0.13042 -0.13042 0.000001000.00000 129 D52 -0.00849 -0.00849 0.000001000.00000 130 D53 -0.00671 -0.00671 0.000001000.00000 131 D54 -0.02537 -0.02537 0.000001000.00000 132 D55 -0.02360 -0.02360 0.000001000.00000 133 D56 -0.01711 -0.01711 0.000001000.00000 134 D57 0.10469 0.10469 0.000001000.00000 135 D58 0.01483 0.01483 0.000001000.00000 136 D59 0.00662 0.00662 0.000001000.00000 137 D60 0.12841 0.12841 0.000001000.00000 138 D61 0.03856 0.03856 0.000001000.00000 139 D62 -0.00129 -0.00129 0.000001000.00000 140 D63 0.12050 0.12050 0.000001000.00000 141 D64 0.03065 0.03065 0.000001000.00000 142 D65 0.17696 0.17696 0.000001000.00000 143 D66 0.16665 0.16665 0.000001000.00000 144 D67 0.03679 0.03679 0.000001000.00000 145 D68 0.17897 0.17897 0.000001000.00000 146 D69 0.14912 0.14912 0.000001000.00000 147 D70 0.01926 0.01926 0.000001000.00000 148 D71 0.16144 0.16144 0.000001000.00000 149 D72 -0.04722 -0.04722 0.000001000.00000 150 D73 -0.03908 -0.03908 0.000001000.00000 151 D74 0.01279 0.01279 0.000001000.00000 152 D75 -0.17561 -0.17561 0.000001000.00000 153 D76 0.07088 0.07088 0.000001000.00000 154 D77 0.17161 0.17161 0.000001000.00000 155 D78 -0.01679 -0.01679 0.000001000.00000 156 D79 0.22970 0.22970 0.000001000.00000 157 D80 -0.05768 -0.05768 0.000001000.00000 158 D81 -0.24608 -0.24608 0.000001000.00000 159 D82 0.00042 0.00042 0.000001000.00000 160 D83 -0.09433 -0.09433 0.000001000.00000 161 D84 -0.07359 -0.07359 0.000001000.00000 162 D85 -0.01327 -0.01327 0.000001000.00000 163 D86 0.00747 0.00747 0.000001000.00000 164 D87 -0.21761 -0.21761 0.000001000.00000 165 D88 -0.19688 -0.19688 0.000001000.00000 166 D89 -0.17786 -0.17786 0.000001000.00000 167 D90 0.03083 0.03083 0.000001000.00000 168 D91 0.04247 0.04247 0.000001000.00000 169 D92 0.01982 0.01982 0.000001000.00000 RFO step: Lambda0=1.059933920D-01 Lambda=-7.24081586D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.05309266 RMS(Int)= 0.00305575 Iteration 2 RMS(Cart)= 0.00299683 RMS(Int)= 0.00171525 Iteration 3 RMS(Cart)= 0.00001080 RMS(Int)= 0.00171523 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00171523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72874 0.04690 0.00000 -0.00316 -0.00267 2.72607 R2 2.57072 -0.01017 0.00000 0.00235 0.00305 2.57378 R3 2.02325 0.02042 0.00000 0.00986 0.00986 2.03311 R4 2.77500 0.06018 0.00000 -0.00498 -0.00617 2.76883 R5 2.03124 0.02341 0.00000 0.00987 0.00987 2.04111 R6 3.26030 0.04142 0.00000 0.02843 0.02872 3.28903 R7 2.78540 0.04603 0.00000 -0.01041 -0.01245 2.77295 R8 2.03279 0.03875 0.00000 0.01432 0.01432 2.04711 R9 2.03451 0.04028 0.00000 0.01585 0.01585 2.05036 R10 2.83347 0.03831 0.00000 -0.01486 -0.01507 2.81840 R11 2.03281 0.03824 0.00000 0.01366 0.01366 2.04647 R12 2.02015 0.06070 0.00000 0.02661 0.02846 2.04861 R13 2.77703 0.03928 0.00000 -0.01171 -0.01152 2.76551 R14 2.03129 0.02578 0.00000 0.01052 0.01052 2.04181 R15 2.90704 0.08881 0.00000 0.04031 0.03934 2.94638 R16 2.02320 0.02141 0.00000 0.00985 0.00985 2.03305 R17 3.05889 0.04609 0.00000 -0.17155 -0.17091 2.88798 R18 2.70541 0.06106 0.00000 0.00762 0.00847 2.71388 R19 2.70006 0.00500 0.00000 -0.01340 -0.01717 2.68288 R20 2.49389 -0.17275 0.00000 -0.02234 -0.02234 2.47155 R21 2.73272 0.03880 0.00000 0.01553 0.02109 2.75382 R22 2.03231 0.04021 0.00000 0.01398 0.01398 2.04629 R23 2.68609 0.09717 0.00000 0.01307 0.01478 2.70087 R24 2.01243 0.07073 0.00000 0.02059 0.01978 2.03221 R25 2.64604 -0.00176 0.00000 0.00193 -0.00123 2.64480 R26 2.52223 -0.17393 0.00000 -0.02951 -0.02951 2.49272 A1 2.05896 0.00435 0.00000 0.00697 0.00625 2.06522 A2 2.08906 -0.00220 0.00000 -0.00394 -0.00360 2.08545 A3 2.13204 -0.00253 0.00000 -0.00358 -0.00317 2.12887 A4 2.05924 -0.00192 0.00000 0.01312 0.01306 2.07230 A5 2.07915 -0.00507 0.00000 0.00036 0.00061 2.07977 A6 1.57105 0.02584 0.00000 -0.00764 -0.00654 1.56451 A7 2.05463 -0.00364 0.00000 0.00256 0.00154 2.05617 A8 1.63168 0.00990 0.00000 -0.02576 -0.02526 1.60643 A9 1.90402 -0.01137 0.00000 -0.00114 -0.00223 1.90180 A10 2.04136 -0.01951 0.00000 0.00172 0.00179 2.04315 A11 1.86009 0.01266 0.00000 0.01065 0.01086 1.87095 A12 1.89418 0.00132 0.00000 -0.00734 -0.00759 1.88659 A13 1.93969 0.00211 0.00000 -0.00216 -0.00260 1.93708 A14 1.84085 0.00940 0.00000 0.00082 0.00116 1.84202 A15 1.88236 -0.00580 0.00000 -0.00485 -0.00483 1.87753 A16 2.01536 -0.00592 0.00000 0.00722 0.00705 2.02241 A17 1.96327 0.00031 0.00000 -0.00413 -0.00474 1.95853 A18 1.84088 0.00397 0.00000 -0.00457 -0.00433 1.83656 A19 1.87201 0.00389 0.00000 0.00522 0.00552 1.87753 A20 1.93369 -0.00705 0.00000 -0.01455 -0.01461 1.91907 A21 1.83046 0.00555 0.00000 0.01053 0.01086 1.84132 A22 2.01183 0.00600 0.00000 0.02120 0.02128 2.03311 A23 2.09765 -0.00847 0.00000 -0.00079 -0.00188 2.09576 A24 1.60514 0.00825 0.00000 -0.03156 -0.03144 1.57370 A25 2.06983 -0.00913 0.00000 -0.00257 -0.00229 2.06754 A26 1.59132 0.02894 0.00000 -0.00159 -0.00063 1.59069 A27 1.93032 -0.00979 0.00000 -0.00108 -0.00195 1.92837 A28 2.10386 -0.00691 0.00000 -0.00347 -0.00442 2.09944 A29 2.10320 0.00496 0.00000 0.00307 0.00357 2.10677 A30 2.07379 0.00144 0.00000 -0.00025 0.00020 2.07399 A31 1.56571 0.02574 0.00000 0.02689 0.02613 1.59184 A32 1.77044 0.04980 0.00000 0.04637 0.04827 1.81872 A33 2.30338 0.00032 0.00000 -0.00145 -0.00241 2.30097 A34 2.15021 -0.04457 0.00000 -0.03389 -0.03553 2.11468 A35 2.06882 0.02559 0.00000 -0.06616 -0.07113 1.99769 A36 1.87768 0.00255 0.00000 -0.00505 -0.00700 1.87068 A37 1.47616 0.00790 0.00000 -0.00070 0.00168 1.47784 A38 1.96033 -0.03671 0.00000 -0.03553 -0.03629 1.92405 A39 1.79963 0.01712 0.00000 0.10170 0.10158 1.90121 A40 2.25139 0.00080 0.00000 -0.00227 -0.00367 2.24773 A41 2.11529 -0.02801 0.00000 -0.00985 -0.01054 2.10475 A42 2.01501 0.02557 0.00000 -0.09903 -0.10029 1.91472 A43 1.45553 0.01360 0.00000 -0.03564 -0.03274 1.42279 A44 1.82960 -0.00992 0.00000 0.01007 0.00541 1.83502 A45 2.04574 0.00111 0.00000 0.04600 0.04205 2.08778 A46 1.99489 0.00348 0.00000 0.09260 0.08811 2.08300 A47 1.87585 0.02157 0.00000 0.01253 0.01613 1.89198 A48 2.13343 0.02980 0.00000 0.04316 0.04113 2.17456 A49 2.24792 -0.04759 0.00000 -0.04641 -0.04891 2.19901 A50 1.96816 -0.02280 0.00000 -0.02288 -0.02433 1.94383 A51 2.09757 -0.01217 0.00000 0.01674 0.01355 2.11113 D1 0.53493 0.02475 0.00000 -0.04530 -0.04585 0.48908 D2 -3.05972 -0.00129 0.00000 -0.00670 -0.00756 -3.06727 D3 -1.10497 -0.00016 0.00000 -0.01253 -0.01394 -1.11891 D4 -2.68966 0.01963 0.00000 -0.05275 -0.05262 -2.74227 D5 -0.00111 -0.00641 0.00000 -0.01415 -0.01433 -0.01544 D6 1.95363 -0.00528 0.00000 -0.01999 -0.02071 1.93293 D7 0.04305 0.00090 0.00000 -0.00025 -0.00018 0.04287 D8 3.11040 -0.00715 0.00000 -0.01043 -0.00983 3.10057 D9 -3.01338 0.00612 0.00000 0.00740 0.00677 -3.00661 D10 0.05397 -0.00193 0.00000 -0.00279 -0.00288 0.05109 D11 -0.54480 -0.02133 0.00000 0.04203 0.04220 -0.50260 D12 1.63676 -0.02205 0.00000 0.04922 0.04912 1.68588 D13 -2.62328 -0.02160 0.00000 0.04546 0.04531 -2.57797 D14 3.04343 0.00473 0.00000 0.00461 0.00472 3.04816 D15 -1.05819 0.00401 0.00000 0.01180 0.01165 -1.04655 D16 0.96495 0.00445 0.00000 0.00804 0.00784 0.97279 D17 1.05869 0.01314 0.00000 0.02065 0.02188 1.08057 D18 -3.04294 0.01242 0.00000 0.02783 0.02880 -3.01413 D19 -1.01979 0.01286 0.00000 0.02407 0.02499 -0.99480 D20 -1.19116 0.01535 0.00000 0.11471 0.11179 -1.07937 D21 1.05574 -0.01266 0.00000 0.00385 0.00429 1.06003 D22 -2.97124 -0.00884 0.00000 0.00053 0.00002 -2.97122 D23 3.03178 0.01516 0.00000 0.10293 0.09963 3.13141 D24 -1.00450 -0.01285 0.00000 -0.00792 -0.00787 -1.01238 D25 1.25170 -0.00903 0.00000 -0.01125 -0.01214 1.23956 D26 0.92083 0.01796 0.00000 0.11178 0.10938 1.03021 D27 -3.11545 -0.01006 0.00000 0.00092 0.00188 -3.11357 D28 -0.85925 -0.00624 0.00000 -0.00240 -0.00239 -0.86163 D29 -0.00096 0.00204 0.00000 0.00493 0.00520 0.00424 D30 2.15563 0.00283 0.00000 0.01447 0.01452 2.17014 D31 -2.14204 0.01183 0.00000 0.02233 0.02261 -2.11943 D32 -2.14195 -0.00178 0.00000 -0.00916 -0.00890 -2.15085 D33 0.01464 -0.00099 0.00000 0.00038 0.00042 0.01506 D34 2.00016 0.00802 0.00000 0.00824 0.00851 2.00867 D35 2.10588 -0.00134 0.00000 -0.00279 -0.00255 2.10334 D36 -2.02071 -0.00055 0.00000 0.00674 0.00678 -2.01394 D37 -0.03520 0.00845 0.00000 0.01460 0.01487 -0.02033 D38 0.53950 0.02223 0.00000 -0.04261 -0.04338 0.49612 D39 -3.08246 -0.00509 0.00000 -0.00467 -0.00492 -3.08738 D40 -1.07022 -0.01403 0.00000 -0.02702 -0.02813 -1.09835 D41 -1.66436 0.02299 0.00000 -0.04669 -0.04687 -1.71123 D42 0.99686 -0.00433 0.00000 -0.00875 -0.00840 0.98846 D43 3.00910 -0.01328 0.00000 -0.03111 -0.03161 2.97749 D44 2.63045 0.01785 0.00000 -0.05465 -0.05527 2.57518 D45 -0.99151 -0.00947 0.00000 -0.01670 -0.01681 -1.00832 D46 1.02073 -0.01841 0.00000 -0.03906 -0.04002 0.98071 D47 1.70023 -0.00895 0.00000 0.03327 0.03441 1.73463 D48 -0.49231 0.00003 0.00000 0.03633 0.03740 -0.45491 D49 -2.50674 -0.00421 0.00000 0.03137 0.03206 -2.47468 D50 -0.58481 -0.02719 0.00000 0.04457 0.04527 -0.53954 D51 2.62978 -0.01944 0.00000 0.05445 0.05459 2.68437 D52 3.02907 -0.00043 0.00000 0.00689 0.00747 3.03654 D53 -0.03952 0.00732 0.00000 0.01676 0.01679 -0.02273 D54 1.03366 -0.00410 0.00000 0.00981 0.01075 1.04441 D55 -2.03493 0.00366 0.00000 0.01968 0.02007 -2.01486 D56 1.08030 0.01324 0.00000 0.01903 0.01838 1.09868 D57 -2.96391 -0.00361 0.00000 -0.08920 -0.08646 -3.05036 D58 -0.97759 0.00876 0.00000 -0.01134 -0.00935 -0.98695 D59 -0.93269 0.00554 0.00000 -0.00089 -0.00191 -0.93459 D60 1.30630 -0.01132 0.00000 -0.10912 -0.10675 1.19955 D61 -2.99057 0.00105 0.00000 -0.03127 -0.02965 -3.02022 D62 -3.04927 0.00494 0.00000 0.00292 0.00138 -3.04788 D63 -0.81028 -0.01192 0.00000 -0.10531 -0.10346 -0.91374 D64 1.17603 0.00045 0.00000 -0.02745 -0.02636 1.14967 D65 -0.37159 0.01735 0.00000 -0.09664 -0.09618 -0.46777 D66 2.36513 -0.01591 0.00000 -0.14078 -0.13620 2.22894 D67 0.15717 -0.00699 0.00000 -0.03817 -0.03842 0.11876 D68 -2.33105 0.00885 0.00000 -0.10190 -0.10418 -2.43522 D69 -1.14341 -0.00658 0.00000 -0.11278 -0.10838 -1.25179 D70 2.93182 0.00233 0.00000 -0.01017 -0.01060 2.92122 D71 0.44360 0.01817 0.00000 -0.07390 -0.07636 0.36724 D72 -0.19396 0.00747 0.00000 0.04906 0.04937 -0.14459 D73 -3.01115 -0.01059 0.00000 0.01754 0.01883 -2.99232 D74 -0.05862 0.00103 0.00000 -0.00683 -0.00647 -0.06509 D75 -2.37722 -0.00058 0.00000 0.13897 0.14000 -2.23723 D76 1.67306 0.00244 0.00000 -0.02802 -0.02781 1.64526 D77 2.24877 0.00820 0.00000 -0.12848 -0.12934 2.11943 D78 -0.06983 0.00660 0.00000 0.01732 0.01713 -0.05270 D79 -2.30273 0.00962 0.00000 -0.14967 -0.15068 -2.45341 D80 -1.75882 -0.01221 0.00000 -0.00059 -0.00123 -1.76004 D81 2.20577 -0.01382 0.00000 0.14521 0.14523 2.35100 D82 -0.02713 -0.01079 0.00000 -0.02178 -0.02257 -0.04970 D83 -2.42721 0.02794 0.00000 0.10680 0.10221 -2.32500 D84 0.93772 0.01905 0.00000 0.07498 0.06969 1.00741 D85 -0.05343 0.00125 0.00000 0.01599 0.01597 -0.03746 D86 -2.97169 -0.00764 0.00000 -0.01583 -0.01655 -2.98823 D87 2.20998 -0.00279 0.00000 0.15099 0.15574 2.36572 D88 -0.70828 -0.01168 0.00000 0.11917 0.12322 -0.58506 D89 -1.22623 -0.00480 0.00000 0.10165 0.10259 -1.12363 D90 2.90630 0.00521 0.00000 -0.03733 -0.04414 2.86216 D91 0.16243 -0.00848 0.00000 -0.04572 -0.04513 0.11730 D92 3.06127 0.01534 0.00000 0.00495 0.00344 3.06471 Item Value Threshold Converged? Maximum Force 0.173927 0.000450 NO RMS Force 0.029153 0.000300 NO Maximum Displacement 0.265452 0.001800 NO RMS Displacement 0.054144 0.001200 NO Predicted change in Energy=-1.329892D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613715 1.109585 0.403159 2 6 0 -0.257262 1.122034 -0.087656 3 6 0 0.548985 2.330843 0.100911 4 6 0 -0.168425 3.609597 0.158494 5 6 0 -1.651551 3.530544 0.022644 6 6 0 -2.283896 2.292747 0.480544 7 1 0 0.047968 4.159997 1.065692 8 1 0 0.245694 4.204935 -0.647301 9 1 0 1.147200 2.181141 0.991548 10 1 0 1.229210 2.416774 -0.740009 11 1 0 0.263089 0.184863 -0.220249 12 1 0 -2.091314 0.169295 0.615910 13 1 0 -3.309101 2.323245 0.805298 14 1 0 -2.242687 4.434802 0.005029 15 6 0 -1.724722 0.761073 -2.296236 16 6 0 -0.833765 1.672738 -1.634792 17 6 0 -1.493469 2.953782 -1.417262 18 6 0 -2.779363 2.819637 -2.026527 19 8 0 -2.858955 1.552795 -2.616079 20 8 0 -1.519213 -0.392693 -2.876888 21 8 0 -3.633231 3.810128 -2.199272 22 1 0 0.178187 1.478815 -1.967830 23 1 0 -0.939854 3.866099 -1.550197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442574 0.000000 3 C 2.502019 1.465200 0.000000 4 C 2.898066 2.501290 1.467381 0.000000 5 C 2.450972 2.785162 2.507542 1.491431 0.000000 6 C 1.361985 2.408457 2.858459 2.512574 1.463446 7 H 3.536262 3.263832 2.127822 1.082947 2.091058 8 H 3.760594 3.173397 2.040596 1.084079 2.122067 9 H 3.019451 2.063711 1.083284 2.113133 3.254637 10 H 3.331336 2.076419 1.085005 2.045365 3.181337 11 H 2.183150 1.080109 2.188632 3.472529 3.862438 12 H 1.075876 2.183223 3.450898 3.967671 3.441417 13 H 2.123446 3.399117 3.921869 3.454983 2.194902 14 H 3.407518 3.863280 3.497038 2.237650 1.080479 15 C 2.724063 2.676108 3.657900 4.069625 3.612828 16 C 2.253599 1.740477 2.314685 2.722127 2.620555 17 C 2.594119 2.579023 2.620023 2.160750 1.559158 18 C 3.191612 3.605838 3.980303 3.495046 2.444678 19 O 3.295885 3.653393 4.427353 4.378087 3.511720 20 O 3.608945 3.415659 4.534575 5.201586 4.880224 21 O 4.259580 4.804367 4.997005 4.195731 2.990340 22 H 2.994801 1.962642 2.267847 3.030119 3.394042 23 H 3.445005 3.183528 2.701817 1.892227 1.758675 6 7 8 9 10 6 C 0.000000 7 H 3.044110 0.000000 8 H 3.365609 1.724953 0.000000 9 H 3.470734 2.264879 2.755772 0.000000 10 H 3.721161 2.773935 2.042895 1.749439 0.000000 11 H 3.379559 4.183493 4.042729 2.497044 2.486959 12 H 2.136460 4.550223 4.831532 3.831005 4.232677 13 H 1.075845 3.835541 4.276374 4.462455 4.795101 14 H 2.194587 2.539217 2.582714 4.188500 4.084309 15 C 3.220126 5.098792 4.296710 4.590648 3.726782 16 C 2.638548 3.775781 2.924448 3.328717 2.368563 17 C 2.159492 3.161652 2.276602 3.656838 2.856577 18 C 2.609311 4.399112 3.601706 4.993430 4.229194 19 O 3.235320 5.366856 4.533077 5.427620 4.580305 20 O 4.366769 6.223100 5.405936 5.357161 4.473609 21 O 3.362226 4.932912 4.196493 5.973897 5.264430 22 H 3.566353 4.050673 3.029866 3.192203 1.868679 23 H 2.899274 2.811592 1.528253 3.695314 2.731627 11 12 13 14 15 11 H 0.000000 12 H 2.498524 0.000000 13 H 4.287770 2.481607 0.000000 14 H 4.938790 4.311686 2.497267 0.000000 15 C 2.931405 2.994192 3.817088 4.365821 0.000000 16 C 2.327616 2.984532 3.536169 3.507573 1.436122 17 C 3.490738 3.499225 2.938345 2.185785 2.373615 18 C 4.411484 3.805285 2.923399 2.650283 2.328668 19 O 4.166342 3.598485 3.535824 3.944104 1.419722 20 O 3.250831 3.583681 4.913097 5.668647 1.307886 21 O 5.678063 4.853702 3.367985 2.680069 3.598409 22 H 2.176134 3.679836 4.534808 4.300077 2.060113 23 H 4.094794 4.436692 3.679958 2.107018 3.288431 16 17 18 19 20 16 C 0.000000 17 C 1.457258 0.000000 18 C 2.292200 1.429238 0.000000 19 O 2.253598 2.294445 1.399569 0.000000 20 O 2.505723 3.651036 3.553893 2.376522 0.000000 21 O 3.567083 2.433814 1.319093 2.422557 4.753098 22 H 1.082852 2.296320 3.247822 3.106434 2.685162 23 H 2.197553 1.075399 2.169277 3.189110 4.498118 21 22 23 21 O 0.000000 22 H 4.473869 0.000000 23 H 2.771048 2.669000 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692654 -0.775635 1.452978 2 6 0 1.100673 -1.504257 0.276691 3 6 0 2.125965 -0.921272 -0.592629 4 6 0 2.215093 0.542900 -0.630872 5 6 0 1.245513 1.276788 0.232662 6 6 0 0.789425 0.582821 1.437680 7 1 0 3.207525 0.899281 -0.384202 8 1 0 2.061180 0.810474 -1.670075 9 1 0 3.074526 -1.360413 -0.308216 10 1 0 1.916326 -1.226466 -1.612504 11 1 0 0.965037 -2.575423 0.247692 12 1 0 0.247255 -1.305851 2.276385 13 1 0 0.460806 1.166548 2.279531 14 1 0 1.217637 2.356817 0.218753 15 6 0 -1.501793 -1.039789 -0.139237 16 6 0 -0.181948 -0.747107 -0.623790 17 6 0 0.059681 0.689626 -0.591969 18 6 0 -1.169812 1.265087 -0.144852 19 8 0 -2.102140 0.235768 0.028531 20 8 0 -2.225881 -2.128052 -0.183361 21 8 0 -1.431449 2.557929 -0.134335 22 1 0 0.075122 -1.461225 -1.396137 23 1 0 0.597628 1.156129 -1.397867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2359986 0.9966119 0.6883135 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 480.0447121262 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 0.005473 0.017344 -0.004664 Ang= 2.15 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) = 0.721022911050E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021003609 0.013235784 0.051705173 2 6 -0.055053112 0.011336194 -0.060134790 3 6 0.034841521 -0.012166771 0.042294084 4 6 0.014188768 0.038927950 0.076819931 5 6 -0.001701370 -0.065096982 -0.006532927 6 6 -0.006210071 -0.026423041 0.063526216 7 1 0.009717829 0.012580649 0.028944029 8 1 0.022099697 0.032652163 -0.014883837 9 1 0.019073056 -0.000695907 0.027273316 10 1 0.031210901 -0.000431261 -0.019401098 11 1 0.009608747 -0.017269375 0.004208423 12 1 -0.006669881 -0.014579662 0.005346497 13 1 -0.016717281 0.002225443 0.005070540 14 1 -0.009906150 0.019621657 0.010453421 15 6 -0.004471880 -0.105991612 -0.097765517 16 6 0.075843455 -0.057459162 0.042069797 17 6 -0.005328042 0.038119676 -0.036379590 18 6 -0.120980733 0.108481341 -0.068430104 19 8 -0.045024956 -0.019590483 -0.015312741 20 8 -0.040759426 0.133059697 0.070688312 21 8 0.083723895 -0.136039763 0.012328129 22 1 0.020509086 0.015945990 -0.041577637 23 1 0.013009554 0.029557476 -0.080309630 ------------------------------------------------------------------- Cartesian Forces: Max 0.136039763 RMS 0.048888033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.157960878 RMS 0.027046761 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 --- 0.00320 0.00691 0.01136 0.01228 0.01477 Eigenvalues --- 0.01612 0.01827 0.01947 0.02167 0.02460 Eigenvalues --- 0.02769 0.03035 0.03384 0.03655 0.03731 Eigenvalues --- 0.03781 0.03884 0.04290 0.04317 0.04454 Eigenvalues --- 0.04721 0.05031 0.05807 0.06238 0.06837 Eigenvalues --- 0.09098 0.09405 0.09895 0.10856 0.10951 Eigenvalues --- 0.11395 0.11709 0.12609 0.14478 0.14674 Eigenvalues --- 0.15844 0.18222 0.19892 0.22456 0.27243 Eigenvalues --- 0.28496 0.31795 0.34724 0.35794 0.38726 Eigenvalues --- 0.39194 0.39317 0.39868 0.40064 0.40712 Eigenvalues --- 0.40964 0.41357 0.43774 0.44717 0.46210 Eigenvalues --- 0.49450 0.50556 0.50950 0.56586 0.58004 Eigenvalues --- 0.65840 0.69013 0.773191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D33 D34 D30 D36 D32 1 0.25194 0.23696 0.22846 0.22734 0.22637 D31 D37 D12 D29 D35 1 0.21349 0.21237 -0.21005 0.20289 0.20178 QST in optimization variable space. Eigenvectors 1 and 16 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02690 0.02690 0.10430 0.03781 2 R2 -0.02004 -0.02004 -0.01221 0.00691 3 R3 0.00124 0.00124 -0.00682 0.01136 4 R4 0.04331 0.04331 -0.00292 0.01228 5 R5 0.00344 0.00344 -0.00127 0.01477 6 R6 -0.07535 -0.07535 0.00500 0.01612 7 R7 0.04459 0.04459 0.01221 0.01827 8 R8 0.00427 0.00427 0.00575 0.01947 9 R9 0.00488 0.00488 -0.00070 0.02167 10 R10 0.04430 0.04430 0.01101 0.02460 11 R11 0.00420 0.00420 0.01309 0.02769 12 R12 -0.00216 -0.00216 0.00343 0.03035 13 R13 0.03268 0.03268 -0.00215 0.03384 14 R14 0.00348 0.00348 -0.00086 0.03655 15 R15 -0.01632 -0.01632 0.00972 0.03731 16 R16 0.00125 0.00125 0.00454 0.00320 17 R17 0.35557 0.35557 0.00325 0.03884 18 R18 0.03080 0.03080 0.00929 0.04290 19 R19 0.01044 0.01044 0.00204 0.04317 20 R20 -0.06900 -0.06900 0.00028 0.04454 21 R21 0.00352 0.00352 -0.00181 0.04721 22 R22 0.00411 0.00411 0.00336 0.05031 23 R23 0.02374 0.02374 -0.00080 0.05807 24 R24 0.00529 0.00529 0.00093 0.06238 25 R25 -0.00213 -0.00213 -0.00398 0.06837 26 R26 -0.07733 -0.07733 0.00007 0.09098 27 A1 -0.01351 -0.01351 0.00328 0.09405 28 A2 0.00192 0.00192 0.00526 0.09895 29 A3 0.01089 0.01089 -0.00067 0.10856 30 A4 -0.02577 -0.02577 0.01051 0.10951 31 A5 -0.00911 -0.00911 0.00295 0.11395 32 A6 0.05831 0.05831 0.01520 0.11709 33 A7 -0.01331 -0.01331 0.01254 0.12609 34 A8 0.06755 0.06755 0.00414 0.14478 35 A9 -0.01003 -0.01003 0.03225 0.14674 36 A10 -0.02447 -0.02447 0.02003 0.15844 37 A11 0.00192 0.00192 0.00280 0.18222 38 A12 0.00809 0.00809 0.00301 0.19892 39 A13 0.01337 0.01337 0.00410 0.22456 40 A14 0.00315 0.00315 -0.01617 0.27243 41 A15 -0.00062 -0.00062 0.02357 0.28496 42 A16 -0.02622 -0.02622 -0.01356 0.31795 43 A17 0.01538 0.01538 0.00633 0.34724 44 A18 0.00472 0.00472 0.00901 0.35794 45 A19 0.00417 0.00417 0.01227 0.38726 46 A20 0.00860 0.00860 -0.00140 0.39194 47 A21 -0.00490 -0.00490 0.00469 0.39317 48 A22 -0.03033 -0.03033 0.00609 0.39868 49 A23 -0.01013 -0.01013 0.00969 0.40064 50 A24 0.07671 0.07671 -0.00842 0.40712 51 A25 -0.01224 -0.01224 -0.00101 0.40964 52 A26 0.05637 0.05637 -0.00189 0.41357 53 A27 -0.01448 -0.01448 0.00667 0.43774 54 A28 -0.00845 -0.00845 -0.03296 0.44717 55 A29 0.00779 0.00779 -0.01427 0.46210 56 A30 0.00003 0.00003 0.00390 0.49450 57 A31 0.00434 0.00434 -0.03522 0.50556 58 A32 -0.03082 -0.03082 0.01980 0.50950 59 A33 0.02747 0.02747 -0.09714 0.56586 60 A34 -0.00042 -0.00042 -0.08064 0.58004 61 A35 0.10512 0.10512 -0.04305 0.65840 62 A36 0.02397 0.02397 0.04477 0.69013 63 A37 0.04489 0.04489 0.02991 0.77319 64 A38 0.01624 0.01624 0.000001000.00000 65 A39 -0.11980 -0.11980 0.000001000.00000 66 A40 -0.01814 -0.01814 0.000001000.00000 67 A41 -0.02993 -0.02993 0.000001000.00000 68 A42 0.15566 0.15566 0.000001000.00000 69 A43 0.08927 0.08927 0.000001000.00000 70 A44 -0.00773 -0.00773 0.000001000.00000 71 A45 -0.06173 -0.06173 0.000001000.00000 72 A46 -0.11093 -0.11093 0.000001000.00000 73 A47 -0.00909 -0.00909 0.000001000.00000 74 A48 0.00652 0.00652 0.000001000.00000 75 A49 -0.00088 -0.00088 0.000001000.00000 76 A50 0.02409 0.02409 0.000001000.00000 77 A51 -0.06500 -0.06500 0.000001000.00000 78 D1 0.13844 0.13844 0.000001000.00000 79 D2 0.00857 0.00857 0.000001000.00000 80 D3 0.02979 0.02979 0.000001000.00000 81 D4 0.13044 0.13044 0.000001000.00000 82 D5 0.00056 0.00056 0.000001000.00000 83 D6 0.02178 0.02178 0.000001000.00000 84 D7 0.00418 0.00418 0.000001000.00000 85 D8 -0.00477 -0.00477 0.000001000.00000 86 D9 0.01293 0.01293 0.000001000.00000 87 D10 0.00397 0.00397 0.000001000.00000 88 D11 -0.13335 -0.13335 0.000001000.00000 89 D12 -0.13190 -0.13190 0.000001000.00000 90 D13 -0.12758 -0.12758 0.000001000.00000 91 D14 -0.00628 -0.00628 0.000001000.00000 92 D15 -0.00483 -0.00483 0.000001000.00000 93 D16 -0.00052 -0.00052 0.000001000.00000 94 D17 -0.03083 -0.03083 0.000001000.00000 95 D18 -0.02938 -0.02938 0.000001000.00000 96 D19 -0.02506 -0.02506 0.000001000.00000 97 D20 -0.12826 -0.12826 0.000001000.00000 98 D21 -0.02067 -0.02067 0.000001000.00000 99 D22 -0.02220 -0.02220 0.000001000.00000 100 D23 -0.10548 -0.10548 0.000001000.00000 101 D24 0.00211 0.00211 0.000001000.00000 102 D25 0.00059 0.00059 0.000001000.00000 103 D26 -0.11692 -0.11692 0.000001000.00000 104 D27 -0.00933 -0.00933 0.000001000.00000 105 D28 -0.01086 -0.01086 0.000001000.00000 106 D29 -0.00234 -0.00234 0.000001000.00000 107 D30 -0.00485 -0.00485 0.000001000.00000 108 D31 -0.00054 -0.00054 0.000001000.00000 109 D32 0.00295 0.00295 0.000001000.00000 110 D33 0.00045 0.00045 0.000001000.00000 111 D34 0.00476 0.00476 0.000001000.00000 112 D35 -0.00477 -0.00477 0.000001000.00000 113 D36 -0.00728 -0.00728 0.000001000.00000 114 D37 -0.00297 -0.00297 0.000001000.00000 115 D38 0.13055 0.13055 0.000001000.00000 116 D39 0.00085 0.00085 0.000001000.00000 117 D40 0.02977 0.02977 0.000001000.00000 118 D41 0.12613 0.12613 0.000001000.00000 119 D42 -0.00357 -0.00357 0.000001000.00000 120 D43 0.02535 0.02535 0.000001000.00000 121 D44 0.12525 0.12525 0.000001000.00000 122 D45 -0.00445 -0.00445 0.000001000.00000 123 D46 0.02447 0.02447 0.000001000.00000 124 D47 -0.06561 -0.06561 0.000001000.00000 125 D48 -0.04180 -0.04180 0.000001000.00000 126 D49 -0.04819 -0.04819 0.000001000.00000 127 D50 -0.14228 -0.14228 0.000001000.00000 128 D51 -0.13387 -0.13387 0.000001000.00000 129 D52 -0.01541 -0.01541 0.000001000.00000 130 D53 -0.00700 -0.00700 0.000001000.00000 131 D54 -0.02925 -0.02925 0.000001000.00000 132 D55 -0.02084 -0.02084 0.000001000.00000 133 D56 -0.01758 -0.01758 0.000001000.00000 134 D57 0.09174 0.09174 0.000001000.00000 135 D58 0.00661 0.00661 0.000001000.00000 136 D59 0.01020 0.01020 0.000001000.00000 137 D60 0.11952 0.11952 0.000001000.00000 138 D61 0.03439 0.03439 0.000001000.00000 139 D62 0.00194 0.00194 0.000001000.00000 140 D63 0.11126 0.11126 0.000001000.00000 141 D64 0.02613 0.02613 0.000001000.00000 142 D65 0.17901 0.17901 0.000001000.00000 143 D66 0.15415 0.15415 0.000001000.00000 144 D67 0.03692 0.03692 0.000001000.00000 145 D68 0.18799 0.18799 0.000001000.00000 146 D69 0.13824 0.13824 0.000001000.00000 147 D70 0.02101 0.02101 0.000001000.00000 148 D71 0.17208 0.17208 0.000001000.00000 149 D72 -0.04721 -0.04721 0.000001000.00000 150 D73 -0.04109 -0.04109 0.000001000.00000 151 D74 0.01174 0.01174 0.000001000.00000 152 D75 -0.17320 -0.17320 0.000001000.00000 153 D76 0.06944 0.06944 0.000001000.00000 154 D77 0.16870 0.16870 0.000001000.00000 155 D78 -0.01624 -0.01624 0.000001000.00000 156 D79 0.22640 0.22640 0.000001000.00000 157 D80 -0.06160 -0.06160 0.000001000.00000 158 D81 -0.24655 -0.24655 0.000001000.00000 159 D82 -0.00391 -0.00391 0.000001000.00000 160 D83 -0.07467 -0.07467 0.000001000.00000 161 D84 -0.05585 -0.05585 0.000001000.00000 162 D85 -0.01333 -0.01333 0.000001000.00000 163 D86 0.00549 0.00549 0.000001000.00000 164 D87 -0.22995 -0.22995 0.000001000.00000 165 D88 -0.21113 -0.21113 0.000001000.00000 166 D89 -0.18559 -0.18559 0.000001000.00000 167 D90 0.04504 0.04504 0.000001000.00000 168 D91 0.04093 0.04093 0.000001000.00000 169 D92 0.02278 0.02278 0.000001000.00000 RFO step: Lambda0=1.249099800D-01 Lambda=-6.24429905D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.05593877 RMS(Int)= 0.00321854 Iteration 2 RMS(Cart)= 0.00302446 RMS(Int)= 0.00181309 Iteration 3 RMS(Cart)= 0.00001071 RMS(Int)= 0.00181308 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00181308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72607 0.04399 0.00000 -0.00587 -0.00540 2.72067 R2 2.57378 -0.01360 0.00000 0.00167 0.00253 2.57631 R3 2.03311 0.01676 0.00000 0.00810 0.00810 2.04121 R4 2.76883 0.06327 0.00000 -0.00704 -0.00816 2.76067 R5 2.04111 0.01910 0.00000 0.00771 0.00771 2.04882 R6 3.28903 0.04905 0.00000 0.04227 0.04257 3.33160 R7 2.77295 0.04723 0.00000 -0.01206 -0.01425 2.75870 R8 2.04711 0.03305 0.00000 0.01146 0.01146 2.05856 R9 2.05036 0.03457 0.00000 0.01286 0.01286 2.06322 R10 2.81840 0.04221 0.00000 -0.01369 -0.01382 2.80457 R11 2.04647 0.03258 0.00000 0.01053 0.01053 2.05700 R12 2.04861 0.05378 0.00000 0.02637 0.02855 2.07717 R13 2.76551 0.03987 0.00000 -0.01406 -0.01370 2.75181 R14 2.04181 0.02167 0.00000 0.00852 0.00852 2.05033 R15 2.94638 0.09131 0.00000 0.04336 0.04217 2.98855 R16 2.03305 0.01752 0.00000 0.00798 0.00798 2.04103 R17 2.88798 0.05525 0.00000 -0.17253 -0.17208 2.71590 R18 2.71388 0.05592 0.00000 0.00593 0.00684 2.72071 R19 2.68288 0.00353 0.00000 -0.01799 -0.02182 2.66107 R20 2.47155 -0.15517 0.00000 -0.01432 -0.01432 2.45723 R21 2.75382 0.03744 0.00000 0.02208 0.02780 2.78162 R22 2.04629 0.02910 0.00000 0.00799 0.00799 2.05428 R23 2.70087 0.08508 0.00000 0.01205 0.01365 2.71452 R24 2.03221 0.06164 0.00000 0.01424 0.01330 2.04551 R25 2.64480 -0.00234 0.00000 -0.00263 -0.00596 2.63885 R26 2.49272 -0.15796 0.00000 -0.02031 -0.02031 2.47242 A1 2.06522 0.00360 0.00000 0.00544 0.00444 2.06965 A2 2.08545 -0.00178 0.00000 -0.00247 -0.00198 2.08347 A3 2.12887 -0.00220 0.00000 -0.00315 -0.00258 2.12629 A4 2.07230 0.00172 0.00000 0.01756 0.01745 2.08975 A5 2.07977 -0.00572 0.00000 -0.00099 -0.00060 2.07916 A6 1.56451 0.02494 0.00000 -0.00835 -0.00711 1.55740 A7 2.05617 -0.00607 0.00000 -0.00135 -0.00251 2.05365 A8 1.60643 0.01287 0.00000 -0.02587 -0.02542 1.58101 A9 1.90180 -0.01213 0.00000 -0.00059 -0.00172 1.90007 A10 2.04315 -0.02156 0.00000 0.00092 0.00103 2.04418 A11 1.87095 0.01290 0.00000 0.01041 0.01060 1.88155 A12 1.88659 0.00267 0.00000 -0.00615 -0.00640 1.88020 A13 1.93708 0.00401 0.00000 -0.00281 -0.00323 1.93385 A14 1.84202 0.00886 0.00000 0.00222 0.00254 1.84456 A15 1.87753 -0.00658 0.00000 -0.00580 -0.00577 1.87176 A16 2.02241 -0.00787 0.00000 0.00435 0.00392 2.02633 A17 1.95853 0.00146 0.00000 -0.00596 -0.00651 1.95202 A18 1.83656 0.00433 0.00000 -0.00320 -0.00290 1.83366 A19 1.87753 0.00457 0.00000 0.00689 0.00731 1.88484 A20 1.91907 -0.00731 0.00000 -0.01468 -0.01466 1.90441 A21 1.84132 0.00566 0.00000 0.01275 0.01306 1.85437 A22 2.03311 0.00773 0.00000 0.02606 0.02609 2.05920 A23 2.09576 -0.00999 0.00000 -0.00610 -0.00726 2.08851 A24 1.57370 0.01136 0.00000 -0.03142 -0.03132 1.54238 A25 2.06754 -0.00856 0.00000 -0.00285 -0.00253 2.06500 A26 1.59069 0.02767 0.00000 -0.00221 -0.00121 1.58947 A27 1.92837 -0.01125 0.00000 -0.00109 -0.00202 1.92634 A28 2.09944 -0.00639 0.00000 -0.00537 -0.00641 2.09303 A29 2.10677 0.00427 0.00000 0.00377 0.00432 2.11109 A30 2.07399 0.00153 0.00000 0.00110 0.00160 2.07559 A31 1.59184 0.02662 0.00000 0.02570 0.02455 1.61639 A32 1.81872 0.03786 0.00000 0.04284 0.04508 1.86380 A33 2.30097 0.00230 0.00000 -0.00360 -0.00476 2.29621 A34 2.11468 -0.03625 0.00000 -0.03018 -0.03183 2.08285 A35 1.99769 0.02070 0.00000 -0.08078 -0.08457 1.91312 A36 1.87068 0.00045 0.00000 -0.01195 -0.01397 1.85670 A37 1.47784 0.00818 0.00000 0.00096 0.00348 1.48132 A38 1.92405 -0.02798 0.00000 -0.03095 -0.03227 1.89178 A39 1.90121 0.01059 0.00000 0.09965 0.09877 1.99997 A40 2.24773 0.00262 0.00000 -0.00278 -0.00470 2.24303 A41 2.10475 -0.02774 0.00000 -0.01092 -0.01153 2.09322 A42 1.91472 0.02593 0.00000 -0.10371 -0.10433 1.81039 A43 1.42279 0.01277 0.00000 -0.03408 -0.03108 1.39171 A44 1.83502 -0.01111 0.00000 0.00165 -0.00269 1.83232 A45 2.08778 0.00152 0.00000 0.04187 0.03767 2.12545 A46 2.08300 0.00390 0.00000 0.08360 0.07740 2.16039 A47 1.89198 0.01726 0.00000 0.01601 0.01954 1.91153 A48 2.17456 0.02472 0.00000 0.03456 0.03254 2.20709 A49 2.19901 -0.03935 0.00000 -0.04325 -0.04560 2.15342 A50 1.94383 -0.01481 0.00000 -0.02106 -0.02282 1.92101 A51 2.11113 -0.01074 0.00000 0.01369 0.01054 2.12167 D1 0.48908 0.02643 0.00000 -0.05129 -0.05190 0.43718 D2 -3.06727 -0.00150 0.00000 -0.01157 -0.01245 -3.07973 D3 -1.11891 -0.00195 0.00000 -0.01746 -0.01882 -1.13773 D4 -2.74227 0.02165 0.00000 -0.05362 -0.05354 -2.79582 D5 -0.01544 -0.00628 0.00000 -0.01390 -0.01410 -0.02953 D6 1.93293 -0.00673 0.00000 -0.01978 -0.02046 1.91247 D7 0.04287 0.00140 0.00000 -0.00097 -0.00088 0.04198 D8 3.10057 -0.00665 0.00000 -0.00797 -0.00740 3.09318 D9 -3.00661 0.00628 0.00000 0.00137 0.00075 -3.00586 D10 0.05109 -0.00177 0.00000 -0.00564 -0.00576 0.04534 D11 -0.50260 -0.02347 0.00000 0.04802 0.04818 -0.45441 D12 1.68588 -0.02316 0.00000 0.05373 0.05364 1.73953 D13 -2.57797 -0.02289 0.00000 0.04923 0.04909 -2.52888 D14 3.04816 0.00403 0.00000 0.00883 0.00894 3.05710 D15 -1.04655 0.00434 0.00000 0.01454 0.01440 -1.03214 D16 0.97279 0.00461 0.00000 0.01004 0.00985 0.98263 D17 1.08057 0.01213 0.00000 0.02504 0.02622 1.10679 D18 -3.01413 0.01244 0.00000 0.03076 0.03168 -2.98246 D19 -0.99480 0.01270 0.00000 0.02625 0.02712 -0.96768 D20 -1.07937 0.01125 0.00000 0.10820 0.10469 -0.97468 D21 1.06003 -0.01062 0.00000 0.00663 0.00718 1.06721 D22 -2.97122 -0.00516 0.00000 0.00245 0.00157 -2.96964 D23 3.13141 0.00845 0.00000 0.09126 0.08742 -3.06436 D24 -1.01238 -0.01342 0.00000 -0.01031 -0.01010 -1.02247 D25 1.23956 -0.00796 0.00000 -0.01449 -0.01570 1.22386 D26 1.03021 0.01259 0.00000 0.10371 0.10092 1.13113 D27 -3.11357 -0.00928 0.00000 0.00214 0.00340 -3.11017 D28 -0.86163 -0.00382 0.00000 -0.00204 -0.00220 -0.86383 D29 0.00424 0.00219 0.00000 0.00529 0.00557 0.00980 D30 2.17014 0.00330 0.00000 0.01325 0.01326 2.18340 D31 -2.11943 0.01317 0.00000 0.02364 0.02390 -2.09553 D32 -2.15085 -0.00185 0.00000 -0.00735 -0.00708 -2.15793 D33 0.01506 -0.00075 0.00000 0.00061 0.00062 0.01568 D34 2.00867 0.00912 0.00000 0.01100 0.01126 2.01993 D35 2.10334 -0.00108 0.00000 -0.00035 -0.00008 2.10326 D36 -2.01394 0.00003 0.00000 0.00761 0.00761 -2.00633 D37 -0.02033 0.00990 0.00000 0.01799 0.01825 -0.00207 D38 0.49612 0.02294 0.00000 -0.04984 -0.05076 0.44536 D39 -3.08738 -0.00505 0.00000 -0.00925 -0.00965 -3.09703 D40 -1.09835 -0.01375 0.00000 -0.03208 -0.03314 -1.13149 D41 -1.71123 0.02307 0.00000 -0.05088 -0.05113 -1.76236 D42 0.98846 -0.00491 0.00000 -0.01030 -0.01002 0.97844 D43 2.97749 -0.01362 0.00000 -0.03313 -0.03351 2.94398 D44 2.57518 0.01766 0.00000 -0.06215 -0.06290 2.51228 D45 -1.00832 -0.01032 0.00000 -0.02157 -0.02179 -1.03011 D46 0.98071 -0.01903 0.00000 -0.04440 -0.04528 0.93543 D47 1.73463 -0.01008 0.00000 0.03621 0.03726 1.77190 D48 -0.45491 0.00107 0.00000 0.04166 0.04287 -0.41203 D49 -2.47468 -0.00377 0.00000 0.03385 0.03454 -2.44014 D50 -0.53954 -0.02881 0.00000 0.05181 0.05254 -0.48700 D51 2.68437 -0.02105 0.00000 0.05855 0.05878 2.74315 D52 3.03654 -0.00083 0.00000 0.01293 0.01337 3.04991 D53 -0.02273 0.00693 0.00000 0.01967 0.01961 -0.00312 D54 1.04441 -0.00211 0.00000 0.01628 0.01712 1.06153 D55 -2.01486 0.00565 0.00000 0.02303 0.02336 -1.99150 D56 1.09868 0.01344 0.00000 0.02058 0.01992 1.11860 D57 -3.05036 -0.00033 0.00000 -0.08179 -0.07914 -3.12951 D58 -0.98695 0.00858 0.00000 -0.00649 -0.00434 -0.99129 D59 -0.93459 0.00507 0.00000 -0.00472 -0.00571 -0.94031 D60 1.19955 -0.00870 0.00000 -0.10709 -0.10478 1.09477 D61 -3.02022 0.00021 0.00000 -0.03178 -0.02998 -3.05020 D62 -3.04788 0.00485 0.00000 -0.00033 -0.00190 -3.04979 D63 -0.91374 -0.00892 0.00000 -0.10269 -0.10096 -1.01471 D64 1.14967 -0.00001 0.00000 -0.02739 -0.02617 1.12351 D65 -0.46777 0.01846 0.00000 -0.10344 -0.10292 -0.57070 D66 2.22894 -0.01161 0.00000 -0.13592 -0.13089 2.09805 D67 0.11876 -0.00573 0.00000 -0.04040 -0.04043 0.07833 D68 -2.43522 0.01042 0.00000 -0.11729 -0.12033 -2.55555 D69 -1.25179 -0.00408 0.00000 -0.10926 -0.10447 -1.35626 D70 2.92122 0.00180 0.00000 -0.01373 -0.01401 2.90720 D71 0.36724 0.01795 0.00000 -0.09063 -0.09391 0.27333 D72 -0.14459 0.00662 0.00000 0.05421 0.05443 -0.09016 D73 -2.99232 -0.00709 0.00000 0.02679 0.02779 -2.96452 D74 -0.06509 0.00132 0.00000 -0.00596 -0.00560 -0.07069 D75 -2.23723 -0.00392 0.00000 0.14307 0.14283 -2.09440 D76 1.64526 0.00118 0.00000 -0.03029 -0.02997 1.61528 D77 2.11943 0.00950 0.00000 -0.13404 -0.13405 1.98538 D78 -0.05270 0.00426 0.00000 0.01499 0.01438 -0.03833 D79 -2.45341 0.00935 0.00000 -0.15837 -0.15843 -2.61183 D80 -1.76004 -0.01116 0.00000 0.00403 0.00337 -1.75667 D81 2.35100 -0.01640 0.00000 0.15305 0.15180 2.50281 D82 -0.04970 -0.01131 0.00000 -0.02030 -0.02100 -0.07070 D83 -2.32500 0.02728 0.00000 0.10245 0.09756 -2.22744 D84 1.00741 0.01807 0.00000 0.06887 0.06335 1.07076 D85 -0.03746 0.00193 0.00000 0.02032 0.02072 -0.01673 D86 -2.98823 -0.00729 0.00000 -0.01326 -0.01349 -3.00172 D87 2.36572 -0.00434 0.00000 0.17170 0.17646 2.54217 D88 -0.58506 -0.01356 0.00000 0.13812 0.14225 -0.44281 D89 -1.12363 -0.00857 0.00000 0.10938 0.11000 -1.01364 D90 2.86216 0.00354 0.00000 -0.05146 -0.05869 2.80347 D91 0.11730 -0.00696 0.00000 -0.04997 -0.04967 0.06763 D92 3.06471 0.01140 0.00000 -0.00492 -0.00628 3.05842 Item Value Threshold Converged? Maximum Force 0.157961 0.000450 NO RMS Force 0.027047 0.000300 NO Maximum Displacement 0.309085 0.001800 NO RMS Displacement 0.056784 0.001200 NO Predicted change in Energy= 4.950461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636656 1.108427 0.328198 2 6 0 -0.257943 1.123394 -0.086181 3 6 0 0.543550 2.329459 0.106677 4 6 0 -0.169922 3.602190 0.154034 5 6 0 -1.645482 3.529190 0.012629 6 6 0 -2.308743 2.292345 0.400967 7 1 0 0.053692 4.158259 1.062689 8 1 0 0.242549 4.191937 -0.676798 9 1 0 1.145206 2.189618 1.003968 10 1 0 1.233000 2.408745 -0.736189 11 1 0 0.268212 0.182671 -0.203096 12 1 0 -2.131373 0.161750 0.488843 13 1 0 -3.355828 2.321520 0.664234 14 1 0 -2.229361 4.443556 -0.002209 15 6 0 -1.725955 0.776753 -2.233251 16 6 0 -0.766357 1.693532 -1.675093 17 6 0 -1.432573 2.988037 -1.458045 18 6 0 -2.769405 2.804975 -1.950780 19 8 0 -2.908464 1.509251 -2.452518 20 8 0 -1.581050 -0.384064 -2.800972 21 8 0 -3.678632 3.734516 -2.095789 22 1 0 0.263677 1.502553 -1.965431 23 1 0 -0.892332 3.924165 -1.516956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439717 0.000000 3 C 2.508643 1.460882 0.000000 4 C 2.898361 2.491963 1.459839 0.000000 5 C 2.441261 2.779007 2.498012 1.484116 0.000000 6 C 1.363326 2.410299 2.867676 2.520164 1.456196 7 H 3.563458 3.259973 2.120950 1.088518 2.094170 8 H 3.748262 3.164692 2.042856 1.099189 2.116413 9 H 3.060130 2.072217 1.089346 2.108864 3.250406 10 H 3.325459 2.073053 1.091811 2.045727 3.178331 11 H 2.183534 1.084191 2.186429 3.465922 3.861082 12 H 1.080162 2.182923 3.464135 3.974421 3.435480 13 H 2.130743 3.405219 3.939046 3.471372 2.192793 14 H 3.403462 3.862254 3.488595 2.230156 1.084988 15 C 2.584377 2.623953 3.610653 4.012912 3.553359 16 C 2.261182 1.763004 2.301080 2.710059 2.644033 17 C 2.601009 2.595892 2.605215 2.137819 1.581473 18 C 3.058617 3.551321 3.928730 3.438474 2.375429 19 O 3.083916 3.574031 4.374771 4.321356 3.428152 20 O 3.467323 3.375372 4.509053 5.158834 4.820172 21 O 4.116032 4.749483 4.965065 4.170163 2.936202 22 H 3.004552 1.986813 2.248496 3.014733 3.415387 23 H 3.447752 3.208408 2.690917 1.848717 1.750106 6 7 8 9 10 6 C 0.000000 7 H 3.082306 0.000000 8 H 3.358440 1.750034 0.000000 9 H 3.507695 2.251754 2.765690 0.000000 10 H 3.721642 2.772640 2.040660 1.756095 0.000000 11 H 3.384718 4.177742 4.037235 2.500792 2.484031 12 H 2.139771 4.590849 4.820439 3.887618 4.227139 13 H 1.080068 3.893226 4.271434 4.515764 4.798556 14 H 2.190105 2.535297 2.574630 4.180947 4.082539 15 C 3.094473 5.046281 4.238046 4.551850 3.695945 16 C 2.654724 3.773966 2.873415 3.328294 2.321745 17 C 2.169697 3.151588 2.205846 3.652933 2.821690 18 C 2.450655 4.345371 3.552261 4.943012 4.201366 19 O 3.019152 5.305497 4.503207 5.370515 4.572373 20 O 4.236168 6.183281 5.364458 5.341711 4.470122 21 O 3.192216 4.907727 4.195048 5.938401 5.265958 22 H 3.583428 4.033160 2.982249 3.172771 1.808813 23 H 2.889202 2.757596 1.437193 3.676312 2.724543 11 12 13 14 15 11 H 0.000000 12 H 2.497444 0.000000 13 H 4.296580 2.488907 0.000000 14 H 4.943012 4.310985 2.493213 0.000000 15 C 2.907089 2.819998 3.665816 4.321621 0.000000 16 C 2.349428 2.981987 3.545727 3.535754 1.439740 17 C 3.512498 3.502369 2.940616 2.207457 2.361524 18 C 4.376984 3.653147 2.723218 2.602600 2.298317 19 O 4.112296 3.327346 3.251777 3.882698 1.408175 20 O 3.238814 3.379889 4.741063 5.617766 1.300308 21 O 5.636973 4.673221 3.117449 2.643143 3.546858 22 H 2.201802 3.682048 4.548259 4.326543 2.134748 23 H 4.131812 4.440070 3.659901 2.086114 3.333798 16 17 18 19 20 16 C 0.000000 17 C 1.471970 0.000000 18 C 2.307273 1.436461 0.000000 19 O 2.286256 2.313880 1.396417 0.000000 20 O 2.499546 3.632708 3.507846 2.338395 0.000000 21 O 3.581053 2.451271 1.308346 2.381643 4.675451 22 H 1.087078 2.311140 3.300925 3.209326 2.767755 23 H 2.239777 1.082436 2.228046 3.282053 4.547952 21 22 23 21 O 0.000000 22 H 4.532158 0.000000 23 H 2.852101 2.720606 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.539262 -0.740260 1.440865 2 6 0 1.077658 -1.496452 0.340371 3 6 0 2.146993 -0.926782 -0.475826 4 6 0 2.230982 0.529189 -0.540821 5 6 0 1.219699 1.277341 0.246692 6 6 0 0.632668 0.619405 1.405581 7 1 0 3.216371 0.891252 -0.253090 8 1 0 2.111866 0.774908 -1.605551 9 1 0 3.089501 -1.353835 -0.135271 10 1 0 1.993615 -1.259802 -1.504235 11 1 0 0.956927 -2.573861 0.331232 12 1 0 0.001098 -1.254145 2.223841 13 1 0 0.202615 1.226341 2.188671 14 1 0 1.202774 2.361468 0.206934 15 6 0 -1.450380 -1.027472 -0.183277 16 6 0 -0.136595 -0.777749 -0.716624 17 6 0 0.103894 0.674323 -0.697980 18 6 0 -1.114099 1.246079 -0.194981 19 8 0 -2.038757 0.229704 0.053952 20 8 0 -2.200958 -2.089141 -0.200491 21 8 0 -1.412276 2.518960 -0.143657 22 1 0 0.203346 -1.510951 -1.443668 23 1 0 0.737317 1.156710 -1.431291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2600958 1.0272902 0.7082519 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 482.8727394636 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 0.005829 0.018530 0.000339 Ang= 2.23 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) = 0.785098352879E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023735581 0.009872543 0.054107298 2 6 -0.047914236 0.007433685 -0.060932671 3 6 0.044152276 -0.014998655 0.047365738 4 6 0.021515166 0.048768322 0.082098570 5 6 -0.000601760 -0.055750531 -0.008526388 6 6 -0.008835802 -0.031262335 0.068869106 7 1 0.009041916 0.011874071 0.024432299 8 1 0.023689541 0.029642956 -0.004261328 9 1 0.016566546 -0.000764372 0.023831553 10 1 0.030401817 0.000078516 -0.014292512 11 1 0.007583266 -0.014580941 0.004360830 12 1 -0.005719612 -0.012285255 0.004149746 13 1 -0.014116436 0.001856293 0.003881484 14 1 -0.008788949 0.016793036 0.010242368 15 6 -0.004775202 -0.110015396 -0.099614688 16 6 0.058981196 -0.041094156 0.036668084 17 6 -0.009608489 0.027682920 -0.039989827 18 6 -0.124809025 0.099586953 -0.074625535 19 8 -0.036447182 -0.015075675 -0.007090332 20 8 -0.029221354 0.121415794 0.066387017 21 8 0.084921067 -0.117526447 0.011965097 22 1 0.011697416 0.011985532 -0.042852742 23 1 0.006023420 0.026363142 -0.086173165 ------------------------------------------------------------------- Cartesian Forces: Max 0.124809025 RMS 0.047117704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.143840628 RMS 0.026068273 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 --- 0.00320 0.00723 0.01138 0.01229 0.01473 Eigenvalues --- 0.01631 0.01931 0.02072 0.02163 0.02559 Eigenvalues --- 0.02853 0.03093 0.03372 0.03643 0.03816 Eigenvalues --- 0.03857 0.04282 0.04340 0.04485 0.04703 Eigenvalues --- 0.05013 0.05087 0.05794 0.06226 0.06803 Eigenvalues --- 0.09093 0.09342 0.09872 0.10814 0.10938 Eigenvalues --- 0.11389 0.11680 0.12512 0.14426 0.14604 Eigenvalues --- 0.15721 0.18141 0.19785 0.22523 0.27153 Eigenvalues --- 0.28376 0.31716 0.34625 0.35713 0.38698 Eigenvalues --- 0.39193 0.39307 0.39851 0.40051 0.40692 Eigenvalues --- 0.40942 0.41355 0.43746 0.44658 0.46177 Eigenvalues --- 0.49429 0.50484 0.50892 0.56457 0.57797 Eigenvalues --- 0.65792 0.68918 0.774221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D33 D34 D36 D30 D32 1 0.25158 0.23741 0.22814 0.22770 0.22499 D37 D31 D12 D35 D29 1 0.21398 0.21354 -0.20570 0.20155 0.20111 QST in optimization variable space. Eigenvectors 1 and 22 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02868 0.02868 0.13469 0.05087 2 R2 -0.02234 -0.02234 -0.00780 0.00723 3 R3 0.00361 0.00361 0.00566 0.01138 4 R4 0.04766 0.04766 -0.00289 0.01229 5 R5 0.00608 0.00608 -0.00156 0.01473 6 R6 -0.07687 -0.07687 0.00230 0.01631 7 R7 0.04929 0.04929 0.00210 0.01931 8 R8 0.00804 0.00804 0.00349 0.02072 9 R9 0.00912 0.00912 -0.00108 0.02163 10 R10 0.04826 0.04826 0.00586 0.02559 11 R11 0.00775 0.00775 -0.01268 0.02853 12 R12 0.00083 0.00083 0.00626 0.03093 13 R13 0.03576 0.03576 -0.00070 0.03372 14 R14 0.00633 0.00633 0.00111 0.03643 15 R15 -0.00488 -0.00488 0.00877 0.03816 16 R16 0.00360 0.00360 0.00391 0.03857 17 R17 0.36591 0.36591 0.00758 0.04282 18 R18 0.03584 0.03584 -0.00646 0.04340 19 R19 0.01358 0.01358 0.00362 0.04485 20 R20 -0.08396 -0.08396 -0.00167 0.04703 21 R21 0.00195 0.00195 0.00409 0.05013 22 R22 0.00720 0.00720 0.00325 0.00320 23 R23 0.02829 0.02829 0.00035 0.05794 24 R24 0.01050 0.01050 0.00175 0.06226 25 R25 0.00161 0.00161 -0.00478 0.06803 26 R26 -0.09520 -0.09520 -0.00052 0.09093 27 A1 -0.01257 -0.01257 0.00596 0.09342 28 A2 -0.00009 -0.00009 0.00753 0.09872 29 A3 0.01122 0.01122 -0.00043 0.10814 30 A4 -0.02293 -0.02293 0.01089 0.10938 31 A5 -0.00907 -0.00907 0.00387 0.11389 32 A6 0.06108 0.06108 0.01516 0.11680 33 A7 -0.01289 -0.01289 0.01554 0.12512 34 A8 0.07142 0.07142 0.00951 0.14426 35 A9 -0.01345 -0.01345 0.02716 0.14604 36 A10 -0.02600 -0.02600 0.01769 0.15721 37 A11 0.00381 0.00381 0.00783 0.18141 38 A12 0.00742 0.00742 0.00158 0.19785 39 A13 0.01772 0.01772 -0.00344 0.22523 40 A14 0.00000 0.00000 -0.02056 0.27153 41 A15 -0.00172 -0.00172 0.02486 0.28376 42 A16 -0.02616 -0.02616 -0.01578 0.31716 43 A17 0.02079 0.02079 0.00561 0.34625 44 A18 0.00053 0.00053 0.01063 0.35713 45 A19 0.00483 0.00483 0.00896 0.38698 46 A20 0.00635 0.00635 -0.00149 0.39193 47 A21 -0.00528 -0.00528 0.00113 0.39307 48 A22 -0.02940 -0.02940 0.00379 0.39851 49 A23 -0.00797 -0.00797 0.00805 0.40051 50 A24 0.08142 0.08142 -0.01038 0.40692 51 A25 -0.01290 -0.01290 -0.00075 0.40942 52 A26 0.06230 0.06230 -0.00120 0.41355 53 A27 -0.01957 -0.01957 0.00389 0.43746 54 A28 -0.00716 -0.00716 -0.03001 0.44658 55 A29 0.00780 0.00780 -0.01630 0.46177 56 A30 -0.00201 -0.00201 0.00409 0.49429 57 A31 0.01765 0.01765 -0.03603 0.50484 58 A32 -0.02837 -0.02837 0.01643 0.50892 59 A33 0.03299 0.03299 -0.09644 0.56457 60 A34 -0.00671 -0.00671 0.06297 0.57797 61 A35 0.10517 0.10517 -0.03704 0.65792 62 A36 0.03155 0.03155 0.04138 0.68918 63 A37 0.04518 0.04518 0.02853 0.77422 64 A38 0.01319 0.01319 0.000001000.00000 65 A39 -0.10722 -0.10722 0.000001000.00000 66 A40 -0.01203 -0.01203 0.000001000.00000 67 A41 -0.03750 -0.03750 0.000001000.00000 68 A42 0.15119 0.15119 0.000001000.00000 69 A43 0.08696 0.08696 0.000001000.00000 70 A44 -0.00191 -0.00191 0.000001000.00000 71 A45 -0.05046 -0.05046 0.000001000.00000 72 A46 -0.08137 -0.08137 0.000001000.00000 73 A47 -0.01199 -0.01199 0.000001000.00000 74 A48 0.01962 0.01962 0.000001000.00000 75 A49 -0.00924 -0.00924 0.000001000.00000 76 A50 0.02505 0.02505 0.000001000.00000 77 A51 -0.06353 -0.06353 0.000001000.00000 78 D1 0.14948 0.14948 0.000001000.00000 79 D2 0.01335 0.01335 0.000001000.00000 80 D3 0.03209 0.03209 0.000001000.00000 81 D4 0.13256 0.13256 0.000001000.00000 82 D5 -0.00356 -0.00356 0.000001000.00000 83 D6 0.01517 0.01517 0.000001000.00000 84 D7 0.00747 0.00747 0.000001000.00000 85 D8 -0.01038 -0.01038 0.000001000.00000 86 D9 0.02549 0.02549 0.000001000.00000 87 D10 0.00764 0.00764 0.000001000.00000 88 D11 -0.14624 -0.14624 0.000001000.00000 89 D12 -0.13874 -0.13874 0.000001000.00000 90 D13 -0.13505 -0.13505 0.000001000.00000 91 D14 -0.01292 -0.01292 0.000001000.00000 92 D15 -0.00542 -0.00542 0.000001000.00000 93 D16 -0.00174 -0.00174 0.000001000.00000 94 D17 -0.03521 -0.03521 0.000001000.00000 95 D18 -0.02771 -0.02771 0.000001000.00000 96 D19 -0.02403 -0.02403 0.000001000.00000 97 D20 -0.10836 -0.10836 0.000001000.00000 98 D21 -0.02170 -0.02170 0.000001000.00000 99 D22 -0.01675 -0.01675 0.000001000.00000 100 D23 -0.08500 -0.08500 0.000001000.00000 101 D24 0.00166 0.00166 0.000001000.00000 102 D25 0.00662 0.00662 0.000001000.00000 103 D26 -0.09684 -0.09684 0.000001000.00000 104 D27 -0.01018 -0.01018 0.000001000.00000 105 D28 -0.00522 -0.00522 0.000001000.00000 106 D29 -0.00153 -0.00153 0.000001000.00000 107 D30 0.00171 0.00171 0.000001000.00000 108 D31 0.00580 0.00580 0.000001000.00000 109 D32 -0.00136 -0.00136 0.000001000.00000 110 D33 0.00188 0.00188 0.000001000.00000 111 D34 0.00597 0.00597 0.000001000.00000 112 D35 -0.00812 -0.00812 0.000001000.00000 113 D36 -0.00488 -0.00488 0.000001000.00000 114 D37 -0.00079 -0.00079 0.000001000.00000 115 D38 0.14405 0.14405 0.000001000.00000 116 D39 0.00476 0.00476 0.000001000.00000 117 D40 0.02950 0.02950 0.000001000.00000 118 D41 0.13189 0.13189 0.000001000.00000 119 D42 -0.00740 -0.00740 0.000001000.00000 120 D43 0.01734 0.01734 0.000001000.00000 121 D44 0.13222 0.13222 0.000001000.00000 122 D45 -0.00707 -0.00707 0.000001000.00000 123 D46 0.01767 0.01767 0.000001000.00000 124 D47 -0.06583 -0.06583 0.000001000.00000 125 D48 -0.03832 -0.03832 0.000001000.00000 126 D49 -0.04432 -0.04432 0.000001000.00000 127 D50 -0.15758 -0.15758 0.000001000.00000 128 D51 -0.14060 -0.14060 0.000001000.00000 129 D52 -0.02141 -0.02141 0.000001000.00000 130 D53 -0.00444 -0.00444 0.000001000.00000 131 D54 -0.03249 -0.03249 0.000001000.00000 132 D55 -0.01552 -0.01552 0.000001000.00000 133 D56 -0.01703 -0.01703 0.000001000.00000 134 D57 0.07532 0.07532 0.000001000.00000 135 D58 -0.00234 -0.00234 0.000001000.00000 136 D59 0.01328 0.01328 0.000001000.00000 137 D60 0.10563 0.10563 0.000001000.00000 138 D61 0.02797 0.02797 0.000001000.00000 139 D62 0.00452 0.00452 0.000001000.00000 140 D63 0.09687 0.09687 0.000001000.00000 141 D64 0.01921 0.01921 0.000001000.00000 142 D65 0.18123 0.18123 0.000001000.00000 143 D66 0.13524 0.13524 0.000001000.00000 144 D67 0.03347 0.03347 0.000001000.00000 145 D68 0.19712 0.19712 0.000001000.00000 146 D69 0.12327 0.12327 0.000001000.00000 147 D70 0.02149 0.02149 0.000001000.00000 148 D71 0.18515 0.18515 0.000001000.00000 149 D72 -0.04223 -0.04223 0.000001000.00000 150 D73 -0.04114 -0.04114 0.000001000.00000 151 D74 0.01131 0.01131 0.000001000.00000 152 D75 -0.16066 -0.16066 0.000001000.00000 153 D76 0.06949 0.06949 0.000001000.00000 154 D77 0.15777 0.15777 0.000001000.00000 155 D78 -0.01420 -0.01420 0.000001000.00000 156 D79 0.21595 0.21595 0.000001000.00000 157 D80 -0.07071 -0.07071 0.000001000.00000 158 D81 -0.24269 -0.24269 0.000001000.00000 159 D82 -0.01254 -0.01254 0.000001000.00000 160 D83 -0.04554 -0.04554 0.000001000.00000 161 D84 -0.03290 -0.03290 0.000001000.00000 162 D85 -0.01173 -0.01173 0.000001000.00000 163 D86 0.00091 0.00091 0.000001000.00000 164 D87 -0.23408 -0.23408 0.000001000.00000 165 D88 -0.22145 -0.22145 0.000001000.00000 166 D89 -0.19323 -0.19323 0.000001000.00000 167 D90 0.05249 0.05249 0.000001000.00000 168 D91 0.03530 0.03530 0.000001000.00000 169 D92 0.02627 0.02627 0.000001000.00000 RFO step: Lambda0=1.625108042D-01 Lambda=-5.40651877D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.05226150 RMS(Int)= 0.00278427 Iteration 2 RMS(Cart)= 0.00248871 RMS(Int)= 0.00154144 Iteration 3 RMS(Cart)= 0.00000835 RMS(Int)= 0.00154143 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00154143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72067 0.04202 0.00000 -0.01165 -0.01119 2.70948 R2 2.57631 -0.01513 0.00000 0.00313 0.00401 2.58032 R3 2.04121 0.01400 0.00000 0.00545 0.00545 2.04666 R4 2.76067 0.06700 0.00000 -0.01102 -0.01159 2.74908 R5 2.04882 0.01586 0.00000 0.00427 0.00427 2.05310 R6 3.33160 0.05985 0.00000 0.07044 0.07063 3.40223 R7 2.75870 0.04909 0.00000 -0.01418 -0.01571 2.74299 R8 2.05856 0.02888 0.00000 0.00735 0.00735 2.06591 R9 2.06322 0.03024 0.00000 0.00808 0.00808 2.07131 R10 2.80457 0.04573 0.00000 -0.01439 -0.01488 2.78969 R11 2.05700 0.02832 0.00000 0.00613 0.00613 2.06313 R12 2.07717 0.04850 0.00000 0.02295 0.02462 2.10179 R13 2.75181 0.04284 0.00000 -0.01705 -0.01667 2.73514 R14 2.05033 0.01874 0.00000 0.00523 0.00523 2.05556 R15 2.98855 0.10052 0.00000 0.04795 0.04695 3.03550 R16 2.04103 0.01468 0.00000 0.00525 0.00525 2.04628 R17 2.71590 0.06403 0.00000 -0.18966 -0.18923 2.52667 R18 2.72071 0.05296 0.00000 0.00007 0.00081 2.72153 R19 2.66107 0.00569 0.00000 -0.01657 -0.01951 2.64156 R20 2.45723 -0.14063 0.00000 0.00067 0.00067 2.45790 R21 2.78162 0.03640 0.00000 0.02020 0.02428 2.80590 R22 2.05428 0.02042 0.00000 0.00114 0.00114 2.05542 R23 2.71452 0.07943 0.00000 0.00794 0.00908 2.72359 R24 2.04551 0.05635 0.00000 0.00816 0.00746 2.05297 R25 2.63885 -0.00065 0.00000 -0.00414 -0.00679 2.63206 R26 2.47242 -0.14384 0.00000 -0.00219 -0.00219 2.47023 A1 2.06965 0.00286 0.00000 0.00455 0.00340 2.07305 A2 2.08347 -0.00139 0.00000 -0.00046 0.00009 2.08357 A3 2.12629 -0.00182 0.00000 -0.00366 -0.00305 2.12324 A4 2.08975 0.00504 0.00000 0.02217 0.02149 2.11124 A5 2.07916 -0.00610 0.00000 -0.00047 -0.00018 2.07899 A6 1.55740 0.02506 0.00000 -0.01519 -0.01405 1.54334 A7 2.05365 -0.00849 0.00000 -0.00411 -0.00512 2.04854 A8 1.58101 0.01525 0.00000 -0.03024 -0.02974 1.55127 A9 1.90007 -0.01308 0.00000 0.00131 0.00035 1.90042 A10 2.04418 -0.02329 0.00000 0.00185 0.00157 2.04575 A11 1.88155 0.01274 0.00000 0.00735 0.00763 1.88918 A12 1.88020 0.00431 0.00000 -0.00284 -0.00294 1.87726 A13 1.93385 0.00613 0.00000 -0.00371 -0.00394 1.92991 A14 1.84456 0.00788 0.00000 0.00277 0.00316 1.84772 A15 1.87176 -0.00738 0.00000 -0.00654 -0.00658 1.86517 A16 2.02633 -0.00924 0.00000 0.00298 0.00240 2.02873 A17 1.95202 0.00305 0.00000 -0.00757 -0.00789 1.94413 A18 1.83366 0.00405 0.00000 -0.00127 -0.00057 1.83308 A19 1.88484 0.00454 0.00000 0.00680 0.00719 1.89203 A20 1.90441 -0.00712 0.00000 -0.01311 -0.01344 1.89097 A21 1.85437 0.00554 0.00000 0.01256 0.01276 1.86714 A22 2.05920 0.00889 0.00000 0.02933 0.02898 2.08818 A23 2.08851 -0.01172 0.00000 -0.01114 -0.01229 2.07622 A24 1.54238 0.01412 0.00000 -0.03381 -0.03363 1.50874 A25 2.06500 -0.00742 0.00000 0.00005 0.00037 2.06537 A26 1.58947 0.02733 0.00000 -0.00737 -0.00642 1.58306 A27 1.92634 -0.01278 0.00000 0.00017 -0.00066 1.92568 A28 2.09303 -0.00605 0.00000 -0.00561 -0.00678 2.08626 A29 2.11109 0.00371 0.00000 0.00290 0.00351 2.11460 A30 2.07559 0.00168 0.00000 0.00248 0.00306 2.07865 A31 1.61639 0.02880 0.00000 0.01789 0.01637 1.63277 A32 1.86380 0.02779 0.00000 0.03472 0.03662 1.90043 A33 2.29621 0.00347 0.00000 -0.00781 -0.00882 2.28739 A34 2.08285 -0.02875 0.00000 -0.02088 -0.02199 2.06086 A35 1.91312 0.01984 0.00000 -0.07942 -0.08137 1.83176 A36 1.85670 -0.00043 0.00000 -0.01923 -0.02084 1.83586 A37 1.48132 0.00628 0.00000 -0.01199 -0.00973 1.47159 A38 1.89178 -0.02034 0.00000 -0.02296 -0.02446 1.86732 A39 1.99997 0.00379 0.00000 0.08784 0.08549 2.08547 A40 2.24303 0.00451 0.00000 -0.00003 -0.00269 2.24034 A41 2.09322 -0.02884 0.00000 -0.00802 -0.00843 2.08479 A42 1.81039 0.02914 0.00000 -0.09719 -0.09693 1.71345 A43 1.39171 0.01091 0.00000 -0.04120 -0.03822 1.35349 A44 1.83232 -0.01120 0.00000 -0.00280 -0.00579 1.82653 A45 2.12545 0.00177 0.00000 0.03681 0.03242 2.15787 A46 2.16039 0.00361 0.00000 0.06354 0.05603 2.21643 A47 1.91153 0.01247 0.00000 0.01496 0.01747 1.92899 A48 2.20709 0.02066 0.00000 0.02071 0.01926 2.22636 A49 2.15342 -0.03139 0.00000 -0.03111 -0.03268 2.12074 A50 1.92101 -0.00809 0.00000 -0.01849 -0.02025 1.90076 A51 2.12167 -0.00857 0.00000 0.02208 0.01881 2.14048 D1 0.43718 0.02831 0.00000 -0.06670 -0.06723 0.36994 D2 -3.07973 -0.00192 0.00000 -0.01537 -0.01595 -3.09567 D3 -1.13773 -0.00351 0.00000 -0.02294 -0.02386 -1.16158 D4 -2.79582 0.02381 0.00000 -0.06178 -0.06185 -2.85767 D5 -0.02953 -0.00641 0.00000 -0.01046 -0.01056 -0.04010 D6 1.91247 -0.00800 0.00000 -0.01803 -0.01847 1.89399 D7 0.04198 0.00231 0.00000 -0.00028 -0.00028 0.04170 D8 3.09318 -0.00620 0.00000 -0.00320 -0.00286 3.09032 D9 -3.00586 0.00689 0.00000 -0.00552 -0.00598 -3.01183 D10 0.04534 -0.00162 0.00000 -0.00844 -0.00855 0.03679 D11 -0.45441 -0.02636 0.00000 0.06351 0.06380 -0.39061 D12 1.73953 -0.02483 0.00000 0.06623 0.06625 1.80578 D13 -2.52888 -0.02479 0.00000 0.06088 0.06093 -2.46795 D14 3.05710 0.00298 0.00000 0.01227 0.01246 3.06956 D15 -1.03214 0.00451 0.00000 0.01498 0.01491 -1.01723 D16 0.98263 0.00455 0.00000 0.00964 0.00959 0.99222 D17 1.10679 0.01123 0.00000 0.02886 0.02965 1.13644 D18 -2.98246 0.01276 0.00000 0.03157 0.03210 -2.95036 D19 -0.96768 0.01280 0.00000 0.02622 0.02678 -0.94090 D20 -0.97468 0.00527 0.00000 0.08970 0.08700 -0.88768 D21 1.06721 -0.00879 0.00000 0.01146 0.01206 1.07927 D22 -2.96964 -0.00220 0.00000 0.00545 0.00431 -2.96534 D23 -3.06436 0.00027 0.00000 0.06730 0.06447 -2.99989 D24 -1.02247 -0.01379 0.00000 -0.01094 -0.01047 -1.03294 D25 1.22386 -0.00720 0.00000 -0.01695 -0.01822 1.20564 D26 1.13113 0.00603 0.00000 0.08353 0.08147 1.21260 D27 -3.11017 -0.00803 0.00000 0.00528 0.00653 -3.10364 D28 -0.86383 -0.00144 0.00000 -0.00072 -0.00123 -0.86506 D29 0.00980 0.00233 0.00000 0.00333 0.00346 0.01327 D30 2.18340 0.00366 0.00000 0.00861 0.00851 2.19192 D31 -2.09553 0.01396 0.00000 0.01907 0.01943 -2.07610 D32 -2.15793 -0.00188 0.00000 -0.00508 -0.00490 -2.16283 D33 0.01568 -0.00055 0.00000 0.00020 0.00015 0.01582 D34 2.01993 0.00975 0.00000 0.01065 0.01106 2.03099 D35 2.10326 -0.00062 0.00000 0.00293 0.00305 2.10631 D36 -2.00633 0.00071 0.00000 0.00820 0.00810 -1.99823 D37 -0.00207 0.01101 0.00000 0.01866 0.01901 0.01694 D38 0.44536 0.02459 0.00000 -0.06303 -0.06390 0.38146 D39 -3.09703 -0.00484 0.00000 -0.01342 -0.01391 -3.11094 D40 -1.13149 -0.01365 0.00000 -0.03598 -0.03662 -1.16811 D41 -1.76236 0.02369 0.00000 -0.06086 -0.06120 -1.82355 D42 0.97844 -0.00573 0.00000 -0.01124 -0.01121 0.96723 D43 2.94398 -0.01455 0.00000 -0.03380 -0.03392 2.91006 D44 2.51228 0.01844 0.00000 -0.07248 -0.07301 2.43927 D45 -1.03011 -0.01098 0.00000 -0.02286 -0.02303 -1.05314 D46 0.93543 -0.01980 0.00000 -0.04542 -0.04573 0.88970 D47 1.77190 -0.01177 0.00000 0.03967 0.03991 1.81180 D48 -0.41203 0.00095 0.00000 0.04437 0.04497 -0.36706 D49 -2.44014 -0.00377 0.00000 0.03627 0.03659 -2.40355 D50 -0.48700 -0.03134 0.00000 0.06554 0.06618 -0.42082 D51 2.74315 -0.02311 0.00000 0.06836 0.06867 2.81182 D52 3.04991 -0.00124 0.00000 0.01933 0.01952 3.06943 D53 -0.00312 0.00698 0.00000 0.02216 0.02200 0.01888 D54 1.06153 -0.00076 0.00000 0.02353 0.02402 1.08555 D55 -1.99150 0.00746 0.00000 0.02636 0.02650 -1.96499 D56 1.11860 0.01336 0.00000 0.02198 0.02156 1.14016 D57 -3.12951 0.00511 0.00000 -0.06059 -0.05879 3.09489 D58 -0.99129 0.00902 0.00000 0.00348 0.00584 -0.98545 D59 -0.94031 0.00499 0.00000 -0.00732 -0.00797 -0.94828 D60 1.09477 -0.00326 0.00000 -0.08989 -0.08832 1.00645 D61 -3.05020 0.00065 0.00000 -0.02582 -0.02369 -3.07389 D62 -3.04979 0.00409 0.00000 -0.00415 -0.00539 -3.05517 D63 -1.01471 -0.00415 0.00000 -0.08672 -0.08574 -1.10045 D64 1.12351 -0.00025 0.00000 -0.02265 -0.02111 1.10240 D65 -0.57070 0.01946 0.00000 -0.11573 -0.11546 -0.68616 D66 2.09805 -0.00564 0.00000 -0.11943 -0.11588 1.98216 D67 0.07833 -0.00455 0.00000 -0.04081 -0.04072 0.03761 D68 -2.55555 0.01263 0.00000 -0.13774 -0.14142 -2.69697 D69 -1.35626 -0.00041 0.00000 -0.09863 -0.09495 -1.45121 D70 2.90720 0.00068 0.00000 -0.02001 -0.01978 2.88742 D71 0.27333 0.01786 0.00000 -0.11694 -0.12049 0.15284 D72 -0.09016 0.00605 0.00000 0.05770 0.05772 -0.03243 D73 -2.96452 -0.00365 0.00000 0.03877 0.03889 -2.92564 D74 -0.07069 0.00186 0.00000 -0.00648 -0.00638 -0.07707 D75 -2.09440 -0.01044 0.00000 0.12573 0.12462 -1.96978 D76 1.61528 -0.00224 0.00000 -0.04345 -0.04320 1.57208 D77 1.98538 0.01450 0.00000 -0.12125 -0.12073 1.86465 D78 -0.03833 0.00220 0.00000 0.01097 0.01027 -0.02806 D79 -2.61183 0.01041 0.00000 -0.15821 -0.15755 -2.76938 D80 -1.75667 -0.00791 0.00000 0.02561 0.02473 -1.73194 D81 2.50281 -0.02021 0.00000 0.15782 0.15573 2.65854 D82 -0.07070 -0.01201 0.00000 -0.01136 -0.01209 -0.08279 D83 -2.22744 0.02660 0.00000 0.08606 0.08225 -2.14519 D84 1.07076 0.01758 0.00000 0.05733 0.05326 1.12402 D85 -0.01673 0.00277 0.00000 0.02531 0.02586 0.00912 D86 -3.00172 -0.00625 0.00000 -0.00341 -0.00313 -3.00485 D87 2.54217 -0.00657 0.00000 0.18700 0.19028 2.73245 D88 -0.44281 -0.01560 0.00000 0.15828 0.16129 -0.28152 D89 -1.01364 -0.01150 0.00000 0.12527 0.12638 -0.88726 D90 2.80347 0.00314 0.00000 -0.05245 -0.05759 2.74589 D91 0.06763 -0.00622 0.00000 -0.05376 -0.05353 0.01410 D92 3.05842 0.00792 0.00000 -0.02068 -0.02135 3.03708 Item Value Threshold Converged? Maximum Force 0.143841 0.000450 NO RMS Force 0.026068 0.000300 NO Maximum Displacement 0.309980 0.001800 NO RMS Displacement 0.052920 0.001200 NO Predicted change in Energy= 3.287657D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.657513 1.106278 0.256598 2 6 0 -0.262727 1.124587 -0.075072 3 6 0 0.533930 2.328287 0.105881 4 6 0 -0.175117 3.594328 0.142186 5 6 0 -1.643544 3.524051 0.007766 6 6 0 -2.333058 2.291062 0.322736 7 1 0 0.061643 4.157506 1.047019 8 1 0 0.227614 4.175141 -0.716586 9 1 0 1.143418 2.203358 1.004811 10 1 0 1.226488 2.396869 -0.740918 11 1 0 0.270141 0.182717 -0.171569 12 1 0 -2.164659 0.155857 0.368345 13 1 0 -3.396779 2.319031 0.523416 14 1 0 -2.216552 4.448610 0.000066 15 6 0 -1.721782 0.792929 -2.176162 16 6 0 -0.711662 1.711033 -1.716995 17 6 0 -1.381685 3.017150 -1.493810 18 6 0 -2.753052 2.793530 -1.876675 19 8 0 -2.936380 1.475666 -2.288484 20 8 0 -1.622060 -0.375625 -2.738537 21 8 0 -3.703981 3.683268 -1.989992 22 1 0 0.332777 1.519702 -1.952781 23 1 0 -0.855649 3.967440 -1.472313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433796 0.000000 3 C 2.513652 1.454750 0.000000 4 C 2.898445 2.480826 1.451526 0.000000 5 C 2.430585 2.769647 2.486136 1.476240 0.000000 6 C 1.365448 2.409395 2.875418 2.527412 1.447376 7 H 3.590300 3.250061 2.110648 1.091762 2.094987 8 H 3.730780 3.155606 2.044787 1.112217 2.109464 9 H 3.099778 2.075364 1.093233 2.101774 3.241217 10 H 3.313326 2.068771 1.096089 2.044084 3.173036 11 H 2.179941 1.086453 2.179457 3.454821 3.854720 12 H 1.083044 2.180001 3.474294 3.979009 3.427289 13 H 2.137056 3.406930 3.952834 3.485803 2.189018 14 H 3.398459 3.856450 3.474496 2.217533 1.087753 15 C 2.453699 2.579422 3.557145 3.951551 3.497813 16 C 2.270558 1.800381 2.292461 2.700229 2.670251 17 C 2.606039 2.616615 2.589039 2.113155 1.606316 18 C 2.932214 3.497551 3.866682 3.370879 2.305599 19 O 2.872175 3.488677 4.301511 4.245169 3.337675 20 O 3.341875 3.345515 4.477739 5.113975 4.769708 21 O 3.984480 4.696381 4.918185 4.123951 2.874333 22 H 3.002254 2.009112 2.220892 2.991808 3.430307 23 H 3.437786 3.222678 2.666168 1.791353 1.734361 6 7 8 9 10 6 C 0.000000 7 H 3.121344 0.000000 8 H 3.344696 1.771485 0.000000 9 H 3.543840 2.233990 2.773055 0.000000 10 H 3.716574 2.766482 2.039753 1.758385 0.000000 11 H 3.386163 4.162616 4.029678 2.495891 2.478150 12 H 2.142321 4.629278 4.801530 3.942173 4.213369 13 H 1.082847 3.951561 4.256639 4.567112 4.793663 14 H 2.184652 2.524088 2.561703 4.164141 4.075933 15 C 2.977004 4.988975 4.167717 4.507469 3.650322 16 C 2.669431 3.771339 2.820441 3.330456 2.275857 17 C 2.175351 3.136784 2.129522 3.644380 2.784629 18 C 2.294837 4.281462 3.484110 4.881981 4.157406 19 O 2.801310 5.225512 4.446222 5.293399 4.535752 20 O 4.121666 6.141218 5.312161 5.320872 4.448756 21 O 3.027603 4.860891 4.161843 5.886956 5.246383 22 H 3.588823 4.003788 2.930971 3.141954 1.742628 23 H 2.866214 2.687858 1.337057 3.639286 2.708677 11 12 13 14 15 11 H 0.000000 12 H 2.494089 0.000000 13 H 4.300366 2.494292 0.000000 14 H 4.940744 4.308835 2.490369 0.000000 15 C 2.891109 2.660172 3.524532 4.283080 0.000000 16 C 2.384959 2.979667 3.549500 3.564733 1.440171 17 C 3.537069 3.502523 2.935502 2.231087 2.351261 18 C 4.343205 3.513352 2.529816 2.559156 2.270598 19 O 4.053988 3.065320 2.971533 3.820211 1.397853 20 O 3.237514 3.198375 4.588152 5.579123 1.300664 21 O 5.599479 4.513745 2.876236 2.599717 3.509677 22 H 2.228042 3.672177 4.547534 4.346400 2.190733 23 H 4.157340 4.430542 3.627331 2.061912 3.364983 16 17 18 19 20 16 C 0.000000 17 C 1.484817 0.000000 18 C 2.316154 1.441263 0.000000 19 O 2.308975 2.329110 1.392825 0.000000 20 O 2.495298 3.621884 3.473542 2.314576 0.000000 21 O 3.594191 2.466368 1.307188 2.356230 4.622697 22 H 1.087683 2.322150 3.339277 3.286643 2.833913 23 H 2.274198 1.086383 2.267534 3.347315 4.588347 21 22 23 21 O 0.000000 22 H 4.580154 0.000000 23 H 2.908907 2.763083 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392342 -0.713235 1.417710 2 6 0 1.041313 -1.496071 0.406881 3 6 0 2.141484 -0.949117 -0.372068 4 6 0 2.235560 0.496448 -0.463832 5 6 0 1.206115 1.264946 0.263451 6 6 0 0.494595 0.647243 1.362123 7 1 0 3.218335 0.852339 -0.148494 8 1 0 2.140621 0.723347 -1.548512 9 1 0 3.074601 -1.371364 0.010238 10 1 0 2.028270 -1.307999 -1.401532 11 1 0 0.927860 -2.576493 0.420898 12 1 0 -0.229268 -1.206836 2.154556 13 1 0 -0.018667 1.277361 2.077715 14 1 0 1.217537 2.350856 0.201190 15 6 0 -1.411971 -1.003756 -0.219573 16 6 0 -0.106949 -0.805080 -0.795366 17 6 0 0.153308 0.656722 -0.786269 18 6 0 -1.044956 1.236936 -0.234224 19 8 0 -1.966176 0.242601 0.086111 20 8 0 -2.198990 -2.039280 -0.223853 21 8 0 -1.353040 2.504834 -0.155106 22 1 0 0.304990 -1.559952 -1.461348 23 1 0 0.876316 1.143290 -1.434913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2800375 1.0615578 0.7286564 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 485.9284064027 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 0.005391 0.016698 0.005626 Ang= 2.11 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) = 0.113533017185 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 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 -0.026109582 0.007182641 0.060097558 2 6 -0.039962040 0.000571389 -0.058721567 3 6 0.052654043 -0.017237184 0.052452676 4 6 0.028695645 0.056720135 0.088874468 5 6 0.000334611 -0.044126318 -0.006377593 6 6 -0.010344684 -0.037537708 0.081349597 7 1 0.008767798 0.012308566 0.021563847 8 1 0.027090372 0.028317814 0.004459598 9 1 0.015401573 -0.000985984 0.021982430 10 1 0.030966789 0.000849362 -0.010611594 11 1 0.006194891 -0.013139016 0.003911095 12 1 -0.005343134 -0.011086046 0.003307582 13 1 -0.012965831 0.001381601 0.004060281 14 1 -0.008758294 0.015146623 0.010009334 15 6 -0.003150285 -0.122597919 -0.108430538 16 6 0.042744989 -0.023754100 0.032849952 17 6 -0.013805396 0.013257192 -0.046009390 18 6 -0.136606228 0.101236117 -0.087483994 19 8 -0.031387720 -0.011400673 -0.005184233 20 8 -0.021471008 0.117742486 0.066005311 21 8 0.089128850 -0.108074791 0.010241621 22 1 0.006627142 0.007712728 -0.045185527 23 1 0.001297499 0.027513086 -0.093160914 ------------------------------------------------------------------- Cartesian Forces: Max 0.136606228 RMS 0.048565808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.139286783 RMS 0.027399413 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 --- 0.00316 0.00732 0.01111 0.01228 0.01467 Eigenvalues --- 0.01595 0.01920 0.02134 0.02156 0.02607 Eigenvalues --- 0.02905 0.03238 0.03390 0.03616 0.03818 Eigenvalues --- 0.03986 0.04249 0.04362 0.04662 0.04784 Eigenvalues --- 0.04989 0.05806 0.06198 0.06718 0.08211 Eigenvalues --- 0.09084 0.09206 0.09820 0.10762 0.10914 Eigenvalues --- 0.11379 0.11593 0.12350 0.14266 0.14486 Eigenvalues --- 0.15507 0.17989 0.19632 0.22474 0.26958 Eigenvalues --- 0.28155 0.31563 0.34445 0.35555 0.38646 Eigenvalues --- 0.39190 0.39286 0.39815 0.40027 0.40648 Eigenvalues --- 0.40910 0.41352 0.43693 0.44536 0.46103 Eigenvalues --- 0.49391 0.50335 0.50798 0.55773 0.57585 Eigenvalues --- 0.65695 0.68733 0.774211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D33 D34 D36 D30 D32 1 0.24999 0.23729 0.22796 0.22637 0.22165 D37 D31 D12 D35 D29 1 0.21526 0.21367 -0.20216 0.19962 0.19803 QST in optimization variable space. Eigenvectors 1 and 25 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03106 0.03106 0.18347 0.08211 2 R2 -0.02628 -0.02628 -0.00609 0.00732 3 R3 0.00749 0.00749 -0.00666 0.01111 4 R4 0.05327 0.05327 -0.00298 0.01228 5 R5 0.01023 0.01023 -0.00156 0.01467 6 R6 -0.07015 -0.07015 0.00575 0.01595 7 R7 0.05424 0.05424 0.00419 0.01920 8 R8 0.01423 0.01423 -0.00553 0.02134 9 R9 0.01602 0.01602 0.00039 0.02156 10 R10 0.05643 0.05643 0.00153 0.02607 11 R11 0.01337 0.01337 0.00690 0.02905 12 R12 0.01119 0.01119 -0.00278 0.03238 13 R13 0.03985 0.03985 0.00075 0.03390 14 R14 0.01094 0.01094 0.00288 0.03616 15 R15 0.01683 0.01683 0.00137 0.03818 16 R16 0.00741 0.00741 -0.00311 0.03986 17 R17 0.37925 0.37925 0.00708 0.04249 18 R18 0.04530 0.04530 -0.00461 0.04362 19 R19 0.01178 0.01178 0.00207 0.04662 20 R20 -0.10855 -0.10855 0.00379 0.04784 21 R21 0.01083 0.01083 -0.00519 0.04989 22 R22 0.01103 0.01103 0.00017 0.05806 23 R23 0.03967 0.03967 0.00307 0.06198 24 R24 0.01703 0.01703 -0.00569 0.06718 25 R25 0.00208 0.00208 0.00302 0.00316 26 R26 -0.12455 -0.12455 -0.00060 0.09084 27 A1 -0.01215 -0.01215 0.01149 0.09206 28 A2 -0.00219 -0.00219 0.01074 0.09820 29 A3 0.01223 0.01223 -0.00107 0.10762 30 A4 -0.01511 -0.01511 0.01212 0.10914 31 A5 -0.00962 -0.00962 0.00597 0.11379 32 A6 0.06804 0.06804 0.01610 0.11593 33 A7 -0.01612 -0.01612 0.01814 0.12350 34 A8 0.07694 0.07694 0.02175 0.14266 35 A9 -0.01903 -0.01903 0.01629 0.14486 36 A10 -0.02866 -0.02866 0.01497 0.15507 37 A11 0.00717 0.00717 0.01244 0.17989 38 A12 0.00670 0.00670 0.00141 0.19632 39 A13 0.02319 0.02319 -0.01052 0.22474 40 A14 -0.00328 -0.00328 -0.02800 0.26958 41 A15 -0.00431 -0.00431 0.02757 0.28155 42 A16 -0.02843 -0.02843 -0.02168 0.31563 43 A17 0.02685 0.02685 0.00521 0.34445 44 A18 -0.00552 -0.00552 0.01269 0.35555 45 A19 0.00767 0.00767 0.00867 0.38646 46 A20 0.00344 0.00344 -0.00234 0.39190 47 A21 -0.00356 -0.00356 -0.00280 0.39286 48 A22 -0.02371 -0.02371 0.00095 0.39815 49 A23 -0.00954 -0.00954 0.00740 0.40027 50 A24 0.08821 0.08821 -0.01373 0.40648 51 A25 -0.01460 -0.01460 -0.00089 0.40910 52 A26 0.07421 0.07421 -0.00032 0.41352 53 A27 -0.02782 -0.02782 0.00138 0.43693 54 A28 -0.00743 -0.00743 -0.03006 0.44536 55 A29 0.00912 0.00912 -0.02055 0.46103 56 A30 -0.00403 -0.00403 0.00486 0.49391 57 A31 0.03832 0.03832 0.04083 0.50335 58 A32 -0.02122 -0.02122 -0.01368 0.50798 59 A33 0.04019 0.04019 -0.10011 0.55773 60 A34 -0.01924 -0.01924 0.03877 0.57585 61 A35 0.09735 0.09735 -0.03220 0.65695 62 A36 0.03781 0.03781 0.03775 0.68733 63 A37 0.04804 0.04804 0.03007 0.77421 64 A38 0.00764 0.00764 0.000001000.00000 65 A39 -0.08700 -0.08700 0.000001000.00000 66 A40 -0.00448 -0.00448 0.000001000.00000 67 A41 -0.05198 -0.05198 0.000001000.00000 68 A42 0.14421 0.14421 0.000001000.00000 69 A43 0.08661 0.08661 0.000001000.00000 70 A44 -0.00230 -0.00230 0.000001000.00000 71 A45 -0.03897 -0.03897 0.000001000.00000 72 A46 -0.04561 -0.04561 0.000001000.00000 73 A47 -0.00946 -0.00946 0.000001000.00000 74 A48 0.03684 0.03684 0.000001000.00000 75 A49 -0.02718 -0.02718 0.000001000.00000 76 A50 0.02428 0.02428 0.000001000.00000 77 A51 -0.06520 -0.06520 0.000001000.00000 78 D1 0.16340 0.16340 0.000001000.00000 79 D2 0.01587 0.01587 0.000001000.00000 80 D3 0.03189 0.03189 0.000001000.00000 81 D4 0.13683 0.13683 0.000001000.00000 82 D5 -0.01070 -0.01070 0.000001000.00000 83 D6 0.00532 0.00532 0.000001000.00000 84 D7 0.01230 0.01230 0.000001000.00000 85 D8 -0.01732 -0.01732 0.000001000.00000 86 D9 0.04028 0.04028 0.000001000.00000 87 D10 0.01066 0.01066 0.000001000.00000 88 D11 -0.16352 -0.16352 0.000001000.00000 89 D12 -0.14785 -0.14785 0.000001000.00000 90 D13 -0.14584 -0.14584 0.000001000.00000 91 D14 -0.01963 -0.01963 0.000001000.00000 92 D15 -0.00396 -0.00396 0.000001000.00000 93 D16 -0.00195 -0.00195 0.000001000.00000 94 D17 -0.03714 -0.03714 0.000001000.00000 95 D18 -0.02147 -0.02147 0.000001000.00000 96 D19 -0.01946 -0.01946 0.000001000.00000 97 D20 -0.08590 -0.08590 0.000001000.00000 98 D21 -0.02265 -0.02265 0.000001000.00000 99 D22 -0.01117 -0.01117 0.000001000.00000 100 D23 -0.06473 -0.06473 0.000001000.00000 101 D24 -0.00148 -0.00148 0.000001000.00000 102 D25 0.01000 0.01000 0.000001000.00000 103 D26 -0.07352 -0.07352 0.000001000.00000 104 D27 -0.01027 -0.01027 0.000001000.00000 105 D28 0.00121 0.00121 0.000001000.00000 106 D29 0.00033 0.00033 0.000001000.00000 107 D30 0.01107 0.01107 0.000001000.00000 108 D31 0.01676 0.01676 0.000001000.00000 109 D32 -0.00686 -0.00686 0.000001000.00000 110 D33 0.00388 0.00388 0.000001000.00000 111 D34 0.00957 0.00957 0.000001000.00000 112 D35 -0.01141 -0.01141 0.000001000.00000 113 D36 -0.00067 -0.00067 0.000001000.00000 114 D37 0.00502 0.00502 0.000001000.00000 115 D38 0.16136 0.16136 0.000001000.00000 116 D39 0.00694 0.00694 0.000001000.00000 117 D40 0.02371 0.02371 0.000001000.00000 118 D41 0.14037 0.14037 0.000001000.00000 119 D42 -0.01405 -0.01405 0.000001000.00000 120 D43 0.00272 0.00272 0.000001000.00000 121 D44 0.13870 0.13870 0.000001000.00000 122 D45 -0.01572 -0.01572 0.000001000.00000 123 D46 0.00105 0.00105 0.000001000.00000 124 D47 -0.06229 -0.06229 0.000001000.00000 125 D48 -0.02705 -0.02705 0.000001000.00000 126 D49 -0.03590 -0.03590 0.000001000.00000 127 D50 -0.17784 -0.17784 0.000001000.00000 128 D51 -0.14954 -0.14954 0.000001000.00000 129 D52 -0.02540 -0.02540 0.000001000.00000 130 D53 0.00290 0.00290 0.000001000.00000 131 D54 -0.03348 -0.03348 0.000001000.00000 132 D55 -0.00518 -0.00518 0.000001000.00000 133 D56 -0.01516 -0.01516 0.000001000.00000 134 D57 0.05833 0.05833 0.000001000.00000 135 D58 -0.01126 -0.01126 0.000001000.00000 136 D59 0.01526 0.01526 0.000001000.00000 137 D60 0.08875 0.08875 0.000001000.00000 138 D61 0.01916 0.01916 0.000001000.00000 139 D62 0.00519 0.00519 0.000001000.00000 140 D63 0.07869 0.07869 0.000001000.00000 141 D64 0.00909 0.00909 0.000001000.00000 142 D65 0.18118 0.18118 0.000001000.00000 143 D66 0.11283 0.11283 0.000001000.00000 144 D67 0.02516 0.02516 0.000001000.00000 145 D68 0.20076 0.20076 0.000001000.00000 146 D69 0.10606 0.10606 0.000001000.00000 147 D70 0.01839 0.01839 0.000001000.00000 148 D71 0.19400 0.19400 0.000001000.00000 149 D72 -0.02899 -0.02899 0.000001000.00000 150 D73 -0.03476 -0.03476 0.000001000.00000 151 D74 0.01185 0.01185 0.000001000.00000 152 D75 -0.14108 -0.14108 0.000001000.00000 153 D76 0.06775 0.06775 0.000001000.00000 154 D77 0.14070 0.14070 0.000001000.00000 155 D78 -0.01223 -0.01223 0.000001000.00000 156 D79 0.19661 0.19661 0.000001000.00000 157 D80 -0.08093 -0.08093 0.000001000.00000 158 D81 -0.23386 -0.23386 0.000001000.00000 159 D82 -0.02502 -0.02502 0.000001000.00000 160 D83 -0.00664 -0.00664 0.000001000.00000 161 D84 -0.00579 -0.00579 0.000001000.00000 162 D85 -0.00521 -0.00521 0.000001000.00000 163 D86 -0.00437 -0.00437 0.000001000.00000 164 D87 -0.22085 -0.22085 0.000001000.00000 165 D88 -0.22001 -0.22001 0.000001000.00000 166 D89 -0.19962 -0.19962 0.000001000.00000 167 D90 0.04656 0.04656 0.000001000.00000 168 D91 0.02167 0.02167 0.000001000.00000 169 D92 0.02625 0.02625 0.000001000.00000 RFO step: Lambda0=2.290601065D-01 Lambda=-5.36818517D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.04190565 RMS(Int)= 0.00232048 Iteration 2 RMS(Cart)= 0.00191780 RMS(Int)= 0.00108316 Iteration 3 RMS(Cart)= 0.00000731 RMS(Int)= 0.00108314 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70948 0.04171 0.00000 -0.01879 -0.01831 2.69117 R2 2.58032 -0.01495 0.00000 0.00622 0.00682 2.58715 R3 2.04666 0.01257 0.00000 0.00203 0.00203 2.04869 R4 2.74908 0.07256 0.00000 -0.01507 -0.01495 2.73412 R5 2.05310 0.01408 0.00000 -0.00023 -0.00023 2.05286 R6 3.40223 0.07823 0.00000 0.10177 0.10189 3.50412 R7 2.74299 0.05231 0.00000 -0.01488 -0.01524 2.72774 R8 2.06591 0.02677 0.00000 0.00208 0.00208 2.06799 R9 2.07131 0.02782 0.00000 0.00159 0.00159 2.07289 R10 2.78969 0.05078 0.00000 -0.01728 -0.01862 2.77107 R11 2.06313 0.02612 0.00000 0.00090 0.00090 2.06403 R12 2.10179 0.04583 0.00000 0.01325 0.01321 2.11499 R13 2.73514 0.04925 0.00000 -0.02031 -0.02021 2.71494 R14 2.05556 0.01742 0.00000 0.00070 0.00070 2.05626 R15 3.03550 0.12146 0.00000 0.04716 0.04693 3.08243 R16 2.04628 0.01352 0.00000 0.00193 0.00193 2.04822 R17 2.52667 0.07246 0.00000 -0.21018 -0.20936 2.31731 R18 2.72153 0.05377 0.00000 -0.00932 -0.00883 2.71270 R19 2.64156 0.00955 0.00000 -0.00950 -0.01088 2.63068 R20 2.45790 -0.13597 0.00000 0.01930 0.01930 2.47720 R21 2.80590 0.03707 0.00000 0.00651 0.00796 2.81386 R22 2.05542 0.01480 0.00000 -0.00522 -0.00522 2.05020 R23 2.72359 0.08108 0.00000 -0.00111 -0.00067 2.72292 R24 2.05297 0.05567 0.00000 0.00335 0.00359 2.05656 R25 2.63206 0.00257 0.00000 -0.00154 -0.00296 2.62910 R26 2.47023 -0.13929 0.00000 0.02056 0.02056 2.49078 A1 2.07305 0.00235 0.00000 0.00489 0.00391 2.07697 A2 2.08357 -0.00105 0.00000 0.00168 0.00212 2.08568 A3 2.12324 -0.00164 0.00000 -0.00552 -0.00506 2.11818 A4 2.11124 0.00823 0.00000 0.02213 0.02039 2.13163 A5 2.07899 -0.00649 0.00000 0.00104 0.00097 2.07995 A6 1.54334 0.02823 0.00000 -0.02547 -0.02472 1.51862 A7 2.04854 -0.01072 0.00000 -0.00310 -0.00366 2.04487 A8 1.55127 0.01628 0.00000 -0.03801 -0.03718 1.51409 A9 1.90042 -0.01473 0.00000 0.00443 0.00374 1.90416 A10 2.04575 -0.02480 0.00000 0.00353 0.00242 2.04817 A11 1.88918 0.01214 0.00000 0.00187 0.00235 1.89153 A12 1.87726 0.00645 0.00000 0.00212 0.00229 1.87955 A13 1.92991 0.00837 0.00000 -0.00532 -0.00520 1.92470 A14 1.84772 0.00664 0.00000 0.00311 0.00364 1.85136 A15 1.86517 -0.00826 0.00000 -0.00605 -0.00621 1.85897 A16 2.02873 -0.01029 0.00000 0.00426 0.00395 2.03268 A17 1.94413 0.00506 0.00000 -0.00934 -0.00931 1.93482 A18 1.83308 0.00328 0.00000 0.00252 0.00360 1.83669 A19 1.89203 0.00388 0.00000 0.00388 0.00399 1.89601 A20 1.89097 -0.00611 0.00000 -0.00984 -0.01083 1.88015 A21 1.86714 0.00491 0.00000 0.00890 0.00905 1.87618 A22 2.08818 0.00940 0.00000 0.02662 0.02554 2.11372 A23 2.07622 -0.01347 0.00000 -0.01239 -0.01338 2.06283 A24 1.50874 0.01585 0.00000 -0.03824 -0.03770 1.47104 A25 2.06537 -0.00597 0.00000 0.00495 0.00522 2.07059 A26 1.58306 0.03020 0.00000 -0.01551 -0.01471 1.56835 A27 1.92568 -0.01489 0.00000 0.00312 0.00241 1.92809 A28 2.08626 -0.00590 0.00000 -0.00378 -0.00508 2.08118 A29 2.11460 0.00299 0.00000 -0.00012 0.00053 2.11513 A30 2.07865 0.00213 0.00000 0.00419 0.00484 2.08349 A31 1.63277 0.03352 0.00000 0.00228 0.00100 1.63376 A32 1.90043 0.02068 0.00000 0.02144 0.02253 1.92296 A33 2.28739 0.00431 0.00000 -0.01215 -0.01274 2.27465 A34 2.06086 -0.02366 0.00000 -0.00689 -0.00728 2.05358 A35 1.83176 0.02504 0.00000 -0.05625 -0.05694 1.77481 A36 1.83586 -0.00023 0.00000 -0.02462 -0.02557 1.81029 A37 1.47159 0.00161 0.00000 -0.03543 -0.03371 1.43788 A38 1.86732 -0.01447 0.00000 -0.01185 -0.01309 1.85423 A39 2.08547 -0.00298 0.00000 0.06178 0.05850 2.14396 A40 2.24034 0.00714 0.00000 0.00420 0.00078 2.24112 A41 2.08479 -0.03238 0.00000 0.00110 0.00076 2.08556 A42 1.71345 0.03815 0.00000 -0.07486 -0.07466 1.63880 A43 1.35349 0.00817 0.00000 -0.05100 -0.04822 1.30527 A44 1.82653 -0.01167 0.00000 -0.00173 -0.00274 1.82379 A45 2.15787 0.00181 0.00000 0.02795 0.02387 2.18174 A46 2.21643 0.00381 0.00000 0.03361 0.02748 2.24390 A47 1.92899 0.00875 0.00000 0.00873 0.00968 1.93868 A48 2.22636 0.01795 0.00000 0.00390 0.00336 2.22972 A49 2.12074 -0.02557 0.00000 -0.01101 -0.01156 2.10918 A50 1.90076 -0.00313 0.00000 -0.01512 -0.01626 1.88449 A51 2.14048 -0.00578 0.00000 0.03675 0.03342 2.17390 D1 0.36994 0.03130 0.00000 -0.08551 -0.08580 0.28414 D2 -3.09567 -0.00254 0.00000 -0.01511 -0.01521 -3.11089 D3 -1.16158 -0.00427 0.00000 -0.02469 -0.02508 -1.18666 D4 -2.85767 0.02681 0.00000 -0.07225 -0.07239 -2.93005 D5 -0.04010 -0.00703 0.00000 -0.00185 -0.00180 -0.04190 D6 1.89399 -0.00876 0.00000 -0.01143 -0.01166 1.88233 D7 0.04170 0.00381 0.00000 0.00085 0.00071 0.04241 D8 3.09032 -0.00588 0.00000 0.00467 0.00471 3.09503 D9 -3.01183 0.00837 0.00000 -0.01311 -0.01334 -3.02518 D10 0.03679 -0.00132 0.00000 -0.00929 -0.00934 0.02744 D11 -0.39061 -0.03082 0.00000 0.08394 0.08437 -0.30624 D12 1.80578 -0.02809 0.00000 0.08104 0.08118 1.88696 D13 -2.46795 -0.02831 0.00000 0.07601 0.07629 -2.39166 D14 3.06956 0.00177 0.00000 0.01409 0.01441 3.08397 D15 -1.01723 0.00450 0.00000 0.01120 0.01122 -1.00601 D16 0.99222 0.00428 0.00000 0.00616 0.00633 0.99855 D17 1.13644 0.01154 0.00000 0.03035 0.03062 1.16706 D18 -2.95036 0.01427 0.00000 0.02745 0.02744 -2.92292 D19 -0.94090 0.01405 0.00000 0.02241 0.02255 -0.91836 D20 -0.88768 -0.00209 0.00000 0.06127 0.06040 -0.82727 D21 1.07927 -0.00811 0.00000 0.01534 0.01595 1.09521 D22 -2.96534 -0.00027 0.00000 0.00809 0.00743 -2.95791 D23 -2.99989 -0.00851 0.00000 0.03645 0.03561 -2.96428 D24 -1.03294 -0.01452 0.00000 -0.00948 -0.00885 -1.04179 D25 1.20564 -0.00668 0.00000 -0.01673 -0.01737 1.18827 D26 1.21260 -0.00079 0.00000 0.05344 0.05275 1.26534 D27 -3.10364 -0.00680 0.00000 0.00751 0.00829 -3.09536 D28 -0.86506 0.00104 0.00000 0.00026 -0.00023 -0.86529 D29 0.01327 0.00230 0.00000 -0.00170 -0.00183 0.01144 D30 2.19192 0.00365 0.00000 -0.00098 -0.00122 2.19069 D31 -2.07610 0.01372 0.00000 0.00639 0.00691 -2.06919 D32 -2.16283 -0.00179 0.00000 -0.00245 -0.00243 -2.16526 D33 0.01582 -0.00045 0.00000 -0.00173 -0.00183 0.01399 D34 2.03099 0.00963 0.00000 0.00564 0.00630 2.03730 D35 2.10631 0.00015 0.00000 0.00558 0.00543 2.11173 D36 -1.99823 0.00149 0.00000 0.00629 0.00603 -1.99220 D37 0.01694 0.01157 0.00000 0.01367 0.01417 0.03110 D38 0.38146 0.02840 0.00000 -0.07656 -0.07706 0.30440 D39 -3.11094 -0.00462 0.00000 -0.01484 -0.01534 -3.12628 D40 -1.16811 -0.01476 0.00000 -0.03488 -0.03497 -1.20308 D41 -1.82355 0.02619 0.00000 -0.07050 -0.07088 -1.89443 D42 0.96723 -0.00683 0.00000 -0.00879 -0.00916 0.95807 D43 2.91006 -0.01697 0.00000 -0.02883 -0.02880 2.88127 D44 2.43927 0.02158 0.00000 -0.07784 -0.07788 2.36138 D45 -1.05314 -0.01144 0.00000 -0.01612 -0.01616 -1.06930 D46 0.88970 -0.02158 0.00000 -0.03616 -0.03580 0.85390 D47 1.81180 -0.01420 0.00000 0.03884 0.03768 1.84949 D48 -0.36706 -0.00045 0.00000 0.03777 0.03690 -0.33016 D49 -2.40355 -0.00446 0.00000 0.03356 0.03306 -2.37049 D50 -0.42082 -0.03600 0.00000 0.08081 0.08121 -0.33960 D51 2.81182 -0.02657 0.00000 0.07729 0.07751 2.88933 D52 3.06943 -0.00166 0.00000 0.02297 0.02291 3.09233 D53 0.01888 0.00777 0.00000 0.01945 0.01920 0.03808 D54 1.08555 -0.00079 0.00000 0.02732 0.02757 1.11313 D55 -1.96499 0.00864 0.00000 0.02380 0.02387 -1.94113 D56 1.14016 0.01350 0.00000 0.02201 0.02189 1.16206 D57 3.09489 0.01241 0.00000 -0.02958 -0.02917 3.06572 D58 -0.98545 0.01002 0.00000 0.01662 0.01909 -0.96636 D59 -0.94828 0.00636 0.00000 -0.00648 -0.00669 -0.95497 D60 1.00645 0.00528 0.00000 -0.05808 -0.05775 0.94870 D61 -3.07389 0.00289 0.00000 -0.01188 -0.00949 -3.08338 D62 -3.05517 0.00313 0.00000 -0.00582 -0.00652 -3.06170 D63 -1.10045 0.00205 0.00000 -0.05742 -0.05758 -1.15803 D64 1.10240 -0.00034 0.00000 -0.01122 -0.00933 1.09308 D65 -0.68616 0.02039 0.00000 -0.12412 -0.12441 -0.81057 D66 1.98216 0.00139 0.00000 -0.09080 -0.08986 1.89230 D67 0.03761 -0.00332 0.00000 -0.03401 -0.03399 0.00362 D68 -2.69697 0.01683 0.00000 -0.14740 -0.15065 -2.84762 D69 -1.45121 0.00346 0.00000 -0.08078 -0.07923 -1.53044 D70 2.88742 -0.00125 0.00000 -0.02399 -0.02336 2.86406 D71 0.15284 0.01890 0.00000 -0.13738 -0.14002 0.01282 D72 -0.03243 0.00555 0.00000 0.04983 0.04969 0.01725 D73 -2.92564 -0.00035 0.00000 0.04311 0.04244 -2.88319 D74 -0.07707 0.00267 0.00000 -0.00828 -0.00855 -0.08563 D75 -1.96978 -0.02159 0.00000 0.08510 0.08450 -1.88528 D76 1.57208 -0.00821 0.00000 -0.05911 -0.05884 1.51323 D77 1.86465 0.02477 0.00000 -0.08699 -0.08698 1.77767 D78 -0.02806 0.00050 0.00000 0.00639 0.00608 -0.02198 D79 -2.76938 0.01388 0.00000 -0.13783 -0.13727 -2.90665 D80 -1.73194 -0.00169 0.00000 0.05716 0.05602 -1.67592 D81 2.65854 -0.02596 0.00000 0.15055 0.14908 2.80761 D82 -0.08279 -0.01258 0.00000 0.00633 0.00573 -0.07706 D83 -2.14519 0.02734 0.00000 0.05427 0.05266 -2.09252 D84 1.12402 0.01934 0.00000 0.04060 0.03923 1.16326 D85 0.00912 0.00360 0.00000 0.02432 0.02457 0.03369 D86 -3.00485 -0.00439 0.00000 0.01065 0.01114 -2.99371 D87 2.73245 -0.01120 0.00000 0.17284 0.17339 2.90584 D88 -0.28152 -0.01919 0.00000 0.15917 0.15996 -0.12157 D89 -0.88726 -0.01327 0.00000 0.14010 0.14211 -0.74515 D90 2.74589 0.00684 0.00000 -0.02859 -0.02937 2.71652 D91 0.01410 -0.00590 0.00000 -0.04689 -0.04658 -0.03248 D92 3.03708 0.00504 0.00000 -0.03303 -0.03309 3.00399 Item Value Threshold Converged? Maximum Force 0.139287 0.000450 NO RMS Force 0.027399 0.000300 NO Maximum Displacement 0.241663 0.001800 NO RMS Displacement 0.042328 0.001200 NO Predicted change in Energy= 6.287421D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.669174 1.103337 0.203385 2 6 0 -0.267291 1.124053 -0.046362 3 6 0 0.522195 2.328017 0.096881 4 6 0 -0.185262 3.585983 0.121452 5 6 0 -1.645962 3.516468 0.012756 6 6 0 -2.351036 2.289199 0.259215 7 1 0 0.071306 4.159029 1.015195 8 1 0 0.195605 4.154925 -0.763911 9 1 0 1.146925 2.226736 0.989642 10 1 0 1.206969 2.381306 -0.758393 11 1 0 0.271422 0.183578 -0.119894 12 1 0 -2.184271 0.152274 0.277320 13 1 0 -3.424870 2.312902 0.404451 14 1 0 -2.206467 4.449126 0.013650 15 6 0 -1.714532 0.808133 -2.140017 16 6 0 -0.678321 1.722877 -1.752496 17 6 0 -1.346111 3.032554 -1.515826 18 6 0 -2.734302 2.788935 -1.815488 19 8 0 -2.945555 1.457817 -2.160601 20 8 0 -1.637059 -0.367296 -2.715132 21 8 0 -3.707767 3.673036 -1.905098 22 1 0 0.374985 1.523885 -1.919831 23 1 0 -0.831617 3.985900 -1.411966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424106 0.000000 3 C 2.512624 1.446836 0.000000 4 C 2.893481 2.469005 1.443460 0.000000 5 C 2.420760 2.761861 2.473943 1.466387 0.000000 6 C 1.369058 2.406851 2.878074 2.528082 1.436684 7 H 3.609094 3.233053 2.097429 1.092239 2.089683 8 H 3.704761 3.148862 2.045780 1.119207 2.098144 9 H 3.132194 2.071043 1.094334 2.091895 3.227682 10 H 3.290960 2.064247 1.096928 2.040510 3.165830 11 H 2.171722 1.086329 2.169907 3.441389 3.847351 12 H 1.084118 2.173462 3.477265 3.976265 3.417247 13 H 2.141482 3.403953 3.959059 3.492260 2.183234 14 H 3.393963 3.849690 3.457112 2.200434 1.088126 15 C 2.362358 2.564704 3.509517 3.894786 3.460377 16 C 2.278396 1.854300 2.286401 2.688113 2.696185 17 C 2.604215 2.639234 2.566664 2.081955 1.631149 18 C 2.837532 3.462338 3.804520 3.299186 2.248615 19 O 2.709841 3.428485 4.228329 4.166062 3.263506 20 O 3.268262 3.350034 4.453595 5.077631 4.746060 21 O 3.899348 4.667879 4.869248 4.064791 2.820235 22 H 2.977162 2.020463 2.176104 2.955158 3.433585 23 H 3.408816 3.220792 2.618779 1.711456 1.706856 6 7 8 9 10 6 C 0.000000 7 H 3.152064 0.000000 8 H 3.318599 1.783448 0.000000 9 H 3.573955 2.211643 2.774503 0.000000 10 H 3.701812 2.756021 2.041718 1.755883 0.000000 11 H 3.384471 4.139165 4.023941 2.484365 2.472435 12 H 2.143499 4.656842 4.771707 3.988441 4.188293 13 H 1.083871 4.000555 4.226814 4.609900 4.776067 14 H 2.178643 2.505095 2.541871 4.139664 4.064908 15 C 2.890502 4.936910 4.091858 4.471592 3.594291 16 C 2.676878 3.762565 2.766930 3.332374 2.230715 17 C 2.170995 3.111927 2.049874 3.625182 2.741541 18 C 2.168184 4.214423 3.399426 4.821695 4.100881 19 O 2.626815 5.146230 4.369442 5.221462 4.479116 20 O 4.051354 6.109131 5.255131 5.310831 4.412725 21 O 2.905164 4.800594 4.095222 5.834324 5.209427 22 H 3.572833 3.956082 2.879357 3.091104 1.666225 23 H 2.824937 2.595449 1.226267 3.574494 2.675390 11 12 13 14 15 11 H 0.000000 12 H 2.487807 0.000000 13 H 4.297851 2.494707 0.000000 14 H 4.934842 4.304992 2.490117 0.000000 15 C 2.900858 2.548396 3.415245 4.258768 0.000000 16 C 2.436564 2.975707 3.541763 3.589838 1.435500 17 C 3.561138 3.494839 2.920035 2.255257 2.339529 18 C 4.324037 3.410918 2.373105 2.525983 2.251405 19 O 4.017103 2.868354 2.745980 3.771147 1.392096 20 O 3.268184 3.086125 4.484588 5.564926 1.310876 21 O 5.585446 4.413587 2.695184 2.556915 3.497976 22 H 2.246536 3.641233 4.523686 4.354225 2.219654 23 H 4.164588 4.402277 3.580957 2.034004 3.377543 16 17 18 19 20 16 C 0.000000 17 C 1.489030 0.000000 18 C 2.316787 1.440910 0.000000 19 O 2.318870 2.335327 1.391260 0.000000 20 O 2.492924 3.616900 3.460505 2.313159 0.000000 21 O 3.606099 2.477735 1.318066 2.356574 4.611753 22 H 1.084920 2.324107 3.358407 3.329913 2.873568 23 H 2.293629 1.088283 2.283805 3.379407 4.614899 21 22 23 21 O 0.000000 22 H 4.613884 0.000000 23 H 2.934843 2.788428 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.283809 -0.698794 1.393906 2 6 0 1.005269 -1.507957 0.470418 3 6 0 2.109965 -0.989947 -0.307172 4 6 0 2.225910 0.444343 -0.420955 5 6 0 1.213107 1.239525 0.280619 6 6 0 0.405061 0.662834 1.319153 7 1 0 3.215326 0.780902 -0.103514 8 1 0 2.131672 0.661148 -1.514910 9 1 0 3.038263 -1.415461 0.086232 10 1 0 2.003061 -1.368221 -1.331248 11 1 0 0.888759 -2.587346 0.508590 12 1 0 -0.399129 -1.166875 2.093769 13 1 0 -0.160558 1.313601 1.975927 14 1 0 1.265304 2.323534 0.201769 15 6 0 -1.398885 -0.969229 -0.241985 16 6 0 -0.105468 -0.823999 -0.847495 17 6 0 0.195741 0.634235 -0.841539 18 6 0 -0.971213 1.241154 -0.253246 19 8 0 -1.901186 0.276934 0.122298 20 8 0 -2.231448 -1.981718 -0.252037 21 8 0 -1.256751 2.525067 -0.167603 22 1 0 0.357456 -1.605429 -1.440892 23 1 0 0.995160 1.108890 -1.407217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2900932 1.0913989 0.7444409 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 488.4945482594 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.004075 0.010921 0.011375 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) = 0.177968998603 A.U. after 14 cycles NFock= 13 Conv=0.90D-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 -0.027862771 0.004834136 0.068763498 2 6 -0.033795880 -0.009893243 -0.051494321 3 6 0.060578374 -0.017924236 0.057675228 4 6 0.038172521 0.062513622 0.100007774 5 6 -0.002530346 -0.033068384 0.000544359 6 6 -0.012069897 -0.044116527 0.097499882 7 1 0.009247416 0.013971142 0.020944672 8 1 0.033971693 0.030031641 0.009226520 9 1 0.015983677 -0.001143665 0.021963068 10 1 0.033328865 0.002056492 -0.008776658 11 1 0.005887760 -0.013168568 0.003093454 12 1 -0.005665581 -0.011202495 0.002914818 13 1 -0.013740726 0.000651056 0.006223864 14 1 -0.009983151 0.015075852 0.009764013 15 6 -0.002293540 -0.142755242 -0.123849787 16 6 0.030359194 -0.008026645 0.026034902 17 6 -0.016988128 -0.000261246 -0.058064818 18 6 -0.156153778 0.112773181 -0.102881345 19 8 -0.030004276 -0.009901458 -0.009293693 20 8 -0.018701294 0.125469757 0.072065526 21 8 0.098819744 -0.112028203 0.008165700 22 1 0.005729771 0.003188249 -0.048602233 23 1 -0.002289647 0.032924783 -0.101924424 ------------------------------------------------------------------- Cartesian Forces: Max 0.156153778 RMS 0.053567982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.152597871 RMS 0.031310453 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 --- -0.01663 0.00316 0.00749 0.01141 0.01234 Eigenvalues --- 0.01467 0.01695 0.01924 0.02145 0.02417 Eigenvalues --- 0.02701 0.02896 0.03250 0.03468 0.03617 Eigenvalues --- 0.03791 0.04061 0.04274 0.04370 0.04648 Eigenvalues --- 0.04940 0.05362 0.06015 0.06386 0.06931 Eigenvalues --- 0.09065 0.09431 0.10122 0.10731 0.10935 Eigenvalues --- 0.11393 0.11649 0.12615 0.14346 0.14485 Eigenvalues --- 0.15606 0.18307 0.19452 0.22586 0.27260 Eigenvalues --- 0.28751 0.32150 0.34215 0.35486 0.38606 Eigenvalues --- 0.39191 0.39278 0.39770 0.39999 0.40742 Eigenvalues --- 0.40888 0.41346 0.43625 0.44592 0.46297 Eigenvalues --- 0.49341 0.50430 0.50849 0.56827 0.58820 Eigenvalues --- 0.65860 0.69180 0.777501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R17 D71 D68 D80 1 0.35289 -0.26728 -0.26219 -0.23602 0.21948 D89 D65 D88 D81 A37 1 0.21721 -0.18911 0.18753 0.18571 -0.17551 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03143 -0.05420 -0.02286 -0.01663 2 R2 -0.03147 0.01312 0.00655 0.00316 3 R3 0.01286 0.00369 -0.01296 0.00749 4 R4 0.06049 -0.01724 -0.01286 0.01141 5 R5 0.01545 -0.00350 -0.00720 0.01234 6 R6 -0.03788 0.35289 -0.00306 0.01467 7 R7 0.06027 0.00746 0.01129 0.01695 8 R8 0.02283 0.00564 0.00875 0.01924 9 R9 0.02530 0.00059 -0.00244 0.02145 10 R10 0.07067 -0.00522 -0.01899 0.02417 11 R11 0.02090 -0.00023 0.01613 0.02701 12 R12 0.03129 0.00912 0.01598 0.02896 13 R13 0.04453 -0.02834 0.00014 0.03250 14 R14 0.01704 0.00054 -0.00507 0.03468 15 R15 0.05524 0.11228 0.01146 0.03617 16 R16 0.01268 0.00387 0.00400 0.03791 17 R17 0.38448 -0.26728 0.00062 0.04061 18 R18 0.05829 -0.02159 0.01388 0.04274 19 R19 0.00637 0.01404 -0.01166 0.04370 20 R20 -0.14285 0.00472 0.00758 0.04648 21 R21 0.02813 -0.04357 0.01027 0.04940 22 R22 0.01424 -0.01892 0.00162 0.05362 23 R23 0.05787 -0.00619 0.00561 0.06015 24 R24 0.02389 0.01774 0.00126 0.06386 25 R25 0.00016 0.01490 -0.01425 0.06931 26 R26 -0.16538 0.00275 0.00133 0.09065 27 A1 -0.01244 0.00595 0.01231 0.09431 28 A2 -0.00361 0.00697 0.02616 0.10122 29 A3 0.01371 -0.01146 -0.00253 0.10731 30 A4 0.00143 0.04458 0.02199 0.10935 31 A5 -0.01030 0.00683 0.00694 0.11393 32 A6 0.07791 -0.06337 0.02854 0.11649 33 A7 -0.02427 -0.01342 0.04555 0.12615 34 A8 0.08105 -0.06172 0.03128 0.14346 35 A9 -0.02688 -0.01784 0.04977 0.14485 36 A10 -0.03239 -0.00603 0.05175 0.15606 37 A11 0.01101 -0.00923 0.05074 0.18307 38 A12 0.00772 0.02970 0.00565 0.19452 39 A13 0.03013 0.00508 -0.03111 0.22586 40 A14 -0.00693 0.00058 -0.03824 0.27260 41 A15 -0.00922 -0.02102 -0.08555 0.28751 42 A16 -0.03453 -0.00233 0.09035 0.32150 43 A17 0.03402 0.01314 0.01334 0.34215 44 A18 -0.01280 -0.00314 0.03943 0.35486 45 A19 0.01313 0.00262 0.02189 0.38606 46 A20 0.00072 -0.01004 -0.00680 0.39191 47 A21 -0.00046 -0.00130 -0.01331 0.39278 48 A22 -0.01057 0.02457 -0.00442 0.39770 49 A23 -0.01695 -0.03143 0.01551 0.39999 50 A24 0.09552 -0.02416 -0.03737 0.40742 51 A25 -0.01604 0.01675 -0.00790 0.40888 52 A26 0.09308 0.00731 0.00136 0.41346 53 A27 -0.04010 -0.01398 -0.00135 0.43625 54 A28 -0.00922 -0.00554 -0.05878 0.44592 55 A29 0.01129 -0.00853 -0.05491 0.46297 56 A30 -0.00545 0.01306 0.00814 0.49341 57 A31 0.06450 -0.00248 0.05719 0.50430 58 A32 -0.01085 -0.00485 0.05696 0.50849 59 A33 0.04887 0.00353 -0.13402 0.56827 60 A34 -0.03675 -0.00453 -0.24012 0.58820 61 A35 0.08975 0.05163 -0.09087 0.65860 62 A36 0.04117 -0.03668 0.13811 0.69180 63 A37 0.04483 -0.17551 0.10793 0.77750 64 A38 0.00078 0.01406 0.000001000.00000 65 A39 -0.06405 -0.00857 0.000001000.00000 66 A40 0.00678 0.05247 0.000001000.00000 67 A41 -0.07368 -0.01301 0.000001000.00000 68 A42 0.14315 0.02782 0.000001000.00000 69 A43 0.08314 -0.08276 0.000001000.00000 70 A44 -0.00883 0.00799 0.000001000.00000 71 A45 -0.02820 0.00498 0.000001000.00000 72 A46 -0.01172 0.00940 0.000001000.00000 73 A47 -0.00264 -0.00917 0.000001000.00000 74 A48 0.05718 0.00872 0.000001000.00000 75 A49 -0.05270 -0.00358 0.000001000.00000 76 A50 0.02127 -0.01058 0.000001000.00000 77 A51 -0.06462 0.09264 0.000001000.00000 78 D1 0.17396 -0.16622 0.000001000.00000 79 D2 0.01611 0.00857 0.000001000.00000 80 D3 0.02837 -0.04750 0.000001000.00000 81 D4 0.13837 -0.14427 0.000001000.00000 82 D5 -0.01947 0.03052 0.000001000.00000 83 D6 -0.00722 -0.02555 0.000001000.00000 84 D7 0.02024 0.05342 0.000001000.00000 85 D8 -0.02424 0.04079 0.000001000.00000 86 D9 0.05729 0.03024 0.000001000.00000 87 D10 0.01281 0.01761 0.000001000.00000 88 D11 -0.17926 0.15636 0.000001000.00000 89 D12 -0.15362 0.15054 0.000001000.00000 90 D13 -0.15486 0.13657 0.000001000.00000 91 D14 -0.02625 -0.01767 0.000001000.00000 92 D15 -0.00060 -0.02349 0.000001000.00000 93 D16 -0.00184 -0.03747 0.000001000.00000 94 D17 -0.03537 0.03658 0.000001000.00000 95 D18 -0.00973 0.03076 0.000001000.00000 96 D19 -0.01096 0.01678 0.000001000.00000 97 D20 -0.06581 0.02052 0.000001000.00000 98 D21 -0.02205 0.04162 0.000001000.00000 99 D22 -0.00504 0.05887 0.000001000.00000 100 D23 -0.05148 -0.03675 0.000001000.00000 101 D24 -0.00772 -0.01565 0.000001000.00000 102 D25 0.00928 0.00160 0.000001000.00000 103 D26 -0.05176 0.00193 0.000001000.00000 104 D27 -0.00800 0.02302 0.000001000.00000 105 D28 0.00901 0.04028 0.000001000.00000 106 D29 0.00197 -0.03674 0.000001000.00000 107 D30 0.02176 -0.02355 0.000001000.00000 108 D31 0.03070 -0.02041 0.000001000.00000 109 D32 -0.01380 -0.02357 0.000001000.00000 110 D33 0.00599 -0.01038 0.000001000.00000 111 D34 0.01493 -0.00724 0.000001000.00000 112 D35 -0.01399 -0.00171 0.000001000.00000 113 D36 0.00580 0.01148 0.000001000.00000 114 D37 0.01474 0.01462 0.000001000.00000 115 D38 0.17929 -0.07274 0.000001000.00000 116 D39 0.00612 -0.03150 0.000001000.00000 117 D40 0.00999 -0.06317 0.000001000.00000 118 D41 0.14856 -0.09108 0.000001000.00000 119 D42 -0.02461 -0.04983 0.000001000.00000 120 D43 -0.02075 -0.08151 0.000001000.00000 121 D44 0.14187 -0.08556 0.000001000.00000 122 D45 -0.03130 -0.04432 0.000001000.00000 123 D46 -0.02744 -0.07599 0.000001000.00000 124 D47 -0.05292 0.05064 0.000001000.00000 125 D48 -0.00490 0.06079 0.000001000.00000 126 D49 -0.02039 0.06358 0.000001000.00000 127 D50 -0.20002 0.06630 0.000001000.00000 128 D51 -0.15724 0.07979 0.000001000.00000 129 D52 -0.02597 0.03264 0.000001000.00000 130 D53 0.01682 0.04613 0.000001000.00000 131 D54 -0.03087 0.04065 0.000001000.00000 132 D55 0.01192 0.05414 0.000001000.00000 133 D56 -0.01041 0.03913 0.000001000.00000 134 D57 0.04849 0.06237 0.000001000.00000 135 D58 -0.01695 0.07495 0.000001000.00000 136 D59 0.01736 0.01371 0.000001000.00000 137 D60 0.07626 0.03695 0.000001000.00000 138 D61 0.01082 0.04953 0.000001000.00000 139 D62 0.00333 -0.00465 0.000001000.00000 140 D63 0.06223 0.01859 0.000001000.00000 141 D64 -0.00322 0.03117 0.000001000.00000 142 D65 0.17229 -0.18911 0.000001000.00000 143 D66 0.09012 -0.05593 0.000001000.00000 144 D67 0.01146 -0.03979 0.000001000.00000 145 D68 0.18946 -0.23602 0.000001000.00000 146 D69 0.08751 -0.08210 0.000001000.00000 147 D70 0.00886 -0.06596 0.000001000.00000 148 D71 0.18686 -0.26219 0.000001000.00000 149 D72 -0.00521 0.07638 0.000001000.00000 150 D73 -0.01793 0.09734 0.000001000.00000 151 D74 0.01257 -0.02472 0.000001000.00000 152 D75 -0.12651 -0.05849 0.000001000.00000 153 D76 0.05585 -0.14318 0.000001000.00000 154 D77 0.12681 0.02286 0.000001000.00000 155 D78 -0.01228 -0.01091 0.000001000.00000 156 D79 0.17008 -0.09560 0.000001000.00000 157 D80 -0.08040 0.21948 0.000001000.00000 158 D81 -0.21949 0.18571 0.000001000.00000 159 D82 -0.03712 0.10102 0.000001000.00000 160 D83 0.04026 0.06046 0.000001000.00000 161 D84 0.02587 0.10185 0.000001000.00000 162 D85 0.00960 0.05823 0.000001000.00000 163 D86 -0.00478 0.09962 0.000001000.00000 164 D87 -0.18496 0.14614 0.000001000.00000 165 D88 -0.19935 0.18753 0.000001000.00000 166 D89 -0.19670 0.21721 0.000001000.00000 167 D90 0.03105 0.11216 0.000001000.00000 168 D91 -0.00326 -0.08423 0.000001000.00000 169 D92 0.01797 -0.12137 0.000001000.00000 RFO step: Lambda0=1.601157382D-02 Lambda=-2.35642488D-01. 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)= 0.05074157 RMS(Int)= 0.00087319 Iteration 2 RMS(Cart)= 0.00087432 RMS(Int)= 0.00042176 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00042176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69117 0.04249 0.00000 -0.01022 -0.01097 2.68020 R2 2.58715 -0.01294 0.00000 -0.01091 -0.01221 2.57493 R3 2.04869 0.01272 0.00000 0.00972 0.00972 2.05841 R4 2.73412 0.08095 0.00000 0.02760 0.02761 2.76173 R5 2.05286 0.01411 0.00000 0.00674 0.00674 2.05960 R6 3.50412 0.10444 0.00000 0.18284 0.18302 3.68714 R7 2.72774 0.05747 0.00000 0.03327 0.03351 2.76126 R8 2.06799 0.02715 0.00000 0.01696 0.01696 2.08495 R9 2.07289 0.02775 0.00000 0.01577 0.01577 2.08866 R10 2.77107 0.06056 0.00000 0.03042 0.03054 2.80161 R11 2.06403 0.02664 0.00000 0.01394 0.01394 2.07797 R12 2.11499 0.04844 0.00000 0.02894 0.02865 2.14364 R13 2.71494 0.05779 0.00000 0.00654 0.00605 2.72099 R14 2.05626 0.01807 0.00000 0.00960 0.00960 2.06586 R15 3.08243 0.15260 0.00000 0.11713 0.11827 3.20070 R16 2.04822 0.01446 0.00000 0.01000 0.01000 2.05822 R17 2.31731 0.08230 0.00000 -0.01395 -0.01414 2.30317 R18 2.71270 0.05841 0.00000 0.02250 0.02251 2.73521 R19 2.63068 0.01172 0.00000 0.00669 0.00722 2.63790 R20 2.47720 -0.14523 0.00000 -0.07426 -0.07426 2.40294 R21 2.81386 0.04014 0.00000 0.00175 0.00228 2.81614 R22 2.05020 0.01247 0.00000 -0.00224 -0.00224 2.04796 R23 2.72292 0.08844 0.00000 0.03525 0.03495 2.75787 R24 2.05656 0.06047 0.00000 0.02897 0.02868 2.08523 R25 2.62910 0.00574 0.00000 0.00559 0.00595 2.63505 R26 2.49078 -0.14868 0.00000 -0.08507 -0.08507 2.40571 A1 2.07697 0.00223 0.00000 0.00019 0.00001 2.07698 A2 2.08568 -0.00085 0.00000 0.00188 0.00196 2.08764 A3 2.11818 -0.00167 0.00000 -0.00194 -0.00187 2.11631 A4 2.13163 0.01276 0.00000 0.02805 0.02829 2.15991 A5 2.07995 -0.00754 0.00000 -0.00404 -0.00457 2.07539 A6 1.51862 0.03378 0.00000 0.00393 0.00369 1.52231 A7 2.04487 -0.01306 0.00000 -0.01837 -0.01837 2.02650 A8 1.51409 0.01665 0.00000 -0.00353 -0.00386 1.51023 A9 1.90416 -0.01702 0.00000 -0.01747 -0.01713 1.88703 A10 2.04817 -0.02675 0.00000 -0.02120 -0.02144 2.02673 A11 1.89153 0.01156 0.00000 0.00377 0.00391 1.89544 A12 1.87955 0.00914 0.00000 0.01803 0.01811 1.89766 A13 1.92470 0.01063 0.00000 0.01301 0.01328 1.93798 A14 1.85136 0.00548 0.00000 0.00159 0.00161 1.85297 A15 1.85897 -0.00938 0.00000 -0.01526 -0.01533 1.84364 A16 2.03268 -0.01175 0.00000 -0.01582 -0.01599 2.01670 A17 1.93482 0.00730 0.00000 0.01338 0.01364 1.94845 A18 1.83669 0.00207 0.00000 -0.00078 -0.00091 1.83577 A19 1.89601 0.00312 0.00000 0.00787 0.00801 1.90402 A20 1.88015 -0.00417 0.00000 -0.00778 -0.00796 1.87219 A21 1.87618 0.00414 0.00000 0.00335 0.00318 1.87936 A22 2.11372 0.01039 0.00000 0.01778 0.01763 2.13135 A23 2.06283 -0.01486 0.00000 -0.02612 -0.02607 2.03676 A24 1.47104 0.01680 0.00000 0.01553 0.01468 1.48573 A25 2.07059 -0.00511 0.00000 0.00042 0.00005 2.07065 A26 1.56835 0.03587 0.00000 0.03847 0.03837 1.60672 A27 1.92809 -0.01774 0.00000 -0.02380 -0.02336 1.90473 A28 2.08118 -0.00603 0.00000 -0.00864 -0.00866 2.07252 A29 2.11513 0.00211 0.00000 0.00189 0.00181 2.11693 A30 2.08349 0.00308 0.00000 0.00539 0.00534 2.08883 A31 1.63376 0.04038 0.00000 0.03002 0.02992 1.66369 A32 1.92296 0.01758 0.00000 0.00353 0.00319 1.92614 A33 2.27465 0.00536 0.00000 0.01672 0.01694 2.29160 A34 2.05358 -0.02258 0.00000 -0.02121 -0.02115 2.03243 A35 1.77481 0.03411 0.00000 0.04335 0.04315 1.81797 A36 1.81029 0.00053 0.00000 -0.00963 -0.00891 1.80138 A37 1.43788 -0.00433 0.00000 -0.06217 -0.06173 1.37615 A38 1.85423 -0.01085 0.00000 -0.00044 -0.00077 1.85346 A39 2.14396 -0.00801 0.00000 -0.01135 -0.01045 2.13352 A40 2.24112 0.01045 0.00000 0.02392 0.02244 2.26356 A41 2.08556 -0.03800 0.00000 -0.03978 -0.03937 2.04619 A42 1.63880 0.05131 0.00000 0.05001 0.05013 1.68892 A43 1.30527 0.00547 0.00000 -0.01704 -0.01735 1.28792 A44 1.82379 -0.01424 0.00000 -0.00278 -0.00233 1.82146 A45 2.18174 0.00144 0.00000 -0.00033 -0.00148 2.18026 A46 2.24390 0.00742 0.00000 0.00520 0.00580 2.24971 A47 1.93868 0.00803 0.00000 -0.00082 -0.00158 1.93710 A48 2.22972 0.01682 0.00000 0.02897 0.02936 2.25908 A49 2.10918 -0.02407 0.00000 -0.02849 -0.02813 2.08105 A50 1.88449 -0.00068 0.00000 -0.00079 -0.00080 1.88370 A51 2.17390 -0.00297 0.00000 0.02472 0.02459 2.19849 D1 0.28414 0.03524 0.00000 -0.02187 -0.02183 0.26231 D2 -3.11089 -0.00320 0.00000 0.00159 0.00199 -3.10889 D3 -1.18666 -0.00454 0.00000 -0.01694 -0.01631 -1.20297 D4 -2.93005 0.03065 0.00000 -0.02005 -0.02033 -2.95039 D5 -0.04190 -0.00780 0.00000 0.00341 0.00349 -0.03840 D6 1.88233 -0.00914 0.00000 -0.01512 -0.01481 1.86752 D7 0.04241 0.00567 0.00000 0.02628 0.02605 0.06846 D8 3.09503 -0.00523 0.00000 0.00874 0.00843 3.10346 D9 -3.02518 0.01032 0.00000 0.02426 0.02436 -3.00082 D10 0.02744 -0.00058 0.00000 0.00672 0.00674 0.03419 D11 -0.30624 -0.03637 0.00000 0.01735 0.01727 -0.28897 D12 1.88696 -0.03255 0.00000 0.02193 0.02210 1.90907 D13 -2.39166 -0.03298 0.00000 0.01528 0.01553 -2.37613 D14 3.08397 0.00068 0.00000 -0.00746 -0.00761 3.07636 D15 -1.00601 0.00450 0.00000 -0.00288 -0.00278 -1.00879 D16 0.99855 0.00407 0.00000 -0.00954 -0.00935 0.98920 D17 1.16706 0.01281 0.00000 0.01645 0.01567 1.18274 D18 -2.92292 0.01663 0.00000 0.02103 0.02051 -2.90241 D19 -0.91836 0.01620 0.00000 0.01437 0.01394 -0.90442 D20 -0.82727 -0.00825 0.00000 -0.00077 -0.00017 -0.82745 D21 1.09521 -0.00828 0.00000 0.01035 0.01074 1.10595 D22 -2.95791 0.00159 0.00000 0.02202 0.02325 -2.93466 D23 -2.96428 -0.01606 0.00000 -0.02894 -0.02865 -2.99293 D24 -1.04179 -0.01610 0.00000 -0.01783 -0.01774 -1.05953 D25 1.18827 -0.00622 0.00000 -0.00616 -0.00523 1.18305 D26 1.26534 -0.00617 0.00000 -0.00605 -0.00601 1.25933 D27 -3.09536 -0.00621 0.00000 0.00506 0.00490 -3.09045 D28 -0.86529 0.00367 0.00000 0.01673 0.01741 -0.84788 D29 0.01144 0.00224 0.00000 -0.01345 -0.01344 -0.00200 D30 2.19069 0.00338 0.00000 -0.00374 -0.00360 2.18710 D31 -2.06919 0.01295 0.00000 0.00629 0.00639 -2.06280 D32 -2.16526 -0.00159 0.00000 -0.01306 -0.01313 -2.17839 D33 0.01399 -0.00045 0.00000 -0.00336 -0.00329 0.01070 D34 2.03730 0.00913 0.00000 0.00668 0.00669 2.04399 D35 2.11173 0.00124 0.00000 -0.00240 -0.00251 2.10922 D36 -1.99220 0.00238 0.00000 0.00731 0.00733 -1.98486 D37 0.03110 0.01196 0.00000 0.01734 0.01732 0.04842 D38 0.30440 0.03393 0.00000 0.01510 0.01561 0.32001 D39 -3.12628 -0.00453 0.00000 -0.01602 -0.01568 3.14123 D40 -1.20308 -0.01709 0.00000 -0.03717 -0.03673 -1.23981 D41 -1.89443 0.03045 0.00000 0.00243 0.00271 -1.89173 D42 0.95807 -0.00801 0.00000 -0.02869 -0.02858 0.92949 D43 2.88127 -0.02056 0.00000 -0.04984 -0.04963 2.83164 D44 2.36138 0.02618 0.00000 -0.00148 -0.00093 2.36045 D45 -1.06930 -0.01228 0.00000 -0.03260 -0.03222 -1.10152 D46 0.85390 -0.02484 0.00000 -0.05375 -0.05327 0.80063 D47 1.84949 -0.01703 0.00000 0.00541 0.00547 1.85495 D48 -0.33016 -0.00196 0.00000 0.02896 0.02918 -0.30098 D49 -2.37049 -0.00560 0.00000 0.02203 0.02229 -2.34820 D50 -0.33960 -0.04219 0.00000 -0.02420 -0.02454 -0.36414 D51 2.88933 -0.03145 0.00000 -0.00682 -0.00704 2.88228 D52 3.09233 -0.00201 0.00000 0.01132 0.01145 3.10379 D53 0.03808 0.00873 0.00000 0.02870 0.02894 0.06702 D54 1.11313 -0.00149 0.00000 0.01604 0.01562 1.12875 D55 -1.94113 0.00925 0.00000 0.03343 0.03312 -1.90801 D56 1.16206 0.01393 0.00000 0.02271 0.02326 1.18532 D57 3.06572 0.01888 0.00000 0.03989 0.03947 3.10519 D58 -0.96636 0.01078 0.00000 0.03284 0.03304 -0.93331 D59 -0.95497 0.00879 0.00000 0.01035 0.00987 -0.94510 D60 0.94870 0.01374 0.00000 0.02754 0.02608 0.97477 D61 -3.08338 0.00564 0.00000 0.02048 0.01965 -3.06373 D62 -3.06170 0.00272 0.00000 -0.00155 -0.00118 -3.06288 D63 -1.15803 0.00767 0.00000 0.01563 0.01502 -1.14301 D64 1.09308 -0.00043 0.00000 0.00858 0.00860 1.10167 D65 -0.81057 0.02154 0.00000 -0.04523 -0.04547 -0.85604 D66 1.89230 0.00797 0.00000 -0.01424 -0.01355 1.87875 D67 0.00362 -0.00199 0.00000 -0.01988 -0.02005 -0.01644 D68 -2.84762 0.02306 0.00000 -0.06357 -0.06278 -2.91041 D69 -1.53044 0.00626 0.00000 -0.02228 -0.02189 -1.55233 D70 2.86406 -0.00370 0.00000 -0.02792 -0.02839 2.83567 D71 0.01282 0.02135 0.00000 -0.07161 -0.07112 -0.05830 D72 0.01725 0.00465 0.00000 0.03872 0.03912 0.05637 D73 -2.88319 0.00208 0.00000 0.03934 0.03986 -2.84334 D74 -0.08563 0.00365 0.00000 -0.00615 -0.00619 -0.09182 D75 -1.88528 -0.03450 0.00000 -0.04936 -0.04931 -1.93458 D76 1.51323 -0.01533 0.00000 -0.05791 -0.05774 1.45549 D77 1.77767 0.03753 0.00000 0.03761 0.03748 1.81515 D78 -0.02198 -0.00061 0.00000 -0.00561 -0.00564 -0.02762 D79 -2.90665 0.01855 0.00000 -0.01416 -0.01407 -2.92072 D80 -1.67592 0.00615 0.00000 0.07629 0.07670 -1.59922 D81 2.80761 -0.03200 0.00000 0.03307 0.03358 2.84119 D82 -0.07706 -0.01283 0.00000 0.02452 0.02515 -0.05191 D83 -2.09252 0.02980 0.00000 0.05528 0.05468 -2.03785 D84 1.16326 0.02365 0.00000 0.06105 0.06058 1.22384 D85 0.03369 0.00385 0.00000 0.02975 0.02998 0.06367 D86 -2.99371 -0.00230 0.00000 0.03553 0.03589 -2.95783 D87 2.90584 -0.01765 0.00000 0.03753 0.03732 2.94316 D88 -0.12157 -0.02380 0.00000 0.04331 0.04323 -0.07834 D89 -0.74515 -0.01478 0.00000 0.05699 0.05715 -0.68800 D90 2.71652 0.01259 0.00000 0.04782 0.04820 2.76472 D91 -0.03248 -0.00525 0.00000 -0.04288 -0.04316 -0.07564 D92 3.00399 0.00330 0.00000 -0.04403 -0.04428 2.95971 Item Value Threshold Converged? Maximum Force 0.152598 0.000450 NO RMS Force 0.031310 0.000300 NO Maximum Displacement 0.296799 0.001800 NO RMS Displacement 0.050599 0.001200 NO Predicted change in Energy=-8.313374D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655895 1.092958 0.272056 2 6 0 -0.261444 1.124207 0.014945 3 6 0 0.556817 2.330531 0.120091 4 6 0 -0.167492 3.599389 0.141658 5 6 0 -1.643550 3.494641 0.050928 6 6 0 -2.342790 2.268131 0.333793 7 1 0 0.096844 4.202247 1.022475 8 1 0 0.187518 4.159790 -0.778509 9 1 0 1.213779 2.234456 1.001263 10 1 0 1.233722 2.377356 -0.752395 11 1 0 0.280885 0.182190 -0.064782 12 1 0 -2.167586 0.134490 0.349541 13 1 0 -3.419957 2.286027 0.493991 14 1 0 -2.204371 4.432918 0.065774 15 6 0 -1.744861 0.815752 -2.218488 16 6 0 -0.703545 1.724338 -1.788212 17 6 0 -1.367793 3.038091 -1.556638 18 6 0 -2.764171 2.805194 -1.911240 19 8 0 -2.978720 1.468084 -2.243621 20 8 0 -1.686172 -0.308039 -2.810571 21 8 0 -3.710732 3.642989 -2.062158 22 1 0 0.349060 1.490640 -1.897255 23 1 0 -0.839735 3.996395 -1.413715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418300 0.000000 3 C 2.539837 1.461447 0.000000 4 C 2.917969 2.480204 1.461194 0.000000 5 C 2.411873 2.744170 2.490291 1.482549 0.000000 6 C 1.362596 2.396295 2.908141 2.557554 1.439887 7 H 3.647314 3.258500 2.128190 1.099614 2.115084 8 H 3.729251 3.169527 2.071244 1.134367 2.117356 9 H 3.173292 2.093265 1.103310 2.123645 3.264280 10 H 3.324013 2.096358 1.105271 2.063031 3.189412 11 H 2.166581 1.089896 2.173865 3.452667 3.832645 12 H 1.089263 2.173677 3.506796 4.006135 3.413854 13 H 2.141164 3.399340 3.994561 3.525278 2.193781 14 H 3.390974 3.837332 3.470899 2.202136 1.093208 15 C 2.507502 2.698869 3.614032 3.975804 3.512400 16 C 2.355911 1.951150 2.365925 2.743641 2.720297 17 C 2.685269 2.712349 2.648808 2.154063 1.693737 18 C 2.987777 3.577646 3.921808 3.404097 2.362463 19 O 2.866918 3.550066 4.339467 4.258524 3.339845 20 O 3.386192 3.473430 4.536720 5.127381 4.759240 21 O 4.021638 4.749338 4.969581 4.172919 2.959794 22 H 2.980588 2.040465 2.195054 2.978391 3.432481 23 H 3.455125 3.259595 2.660455 1.740319 1.744435 6 7 8 9 10 6 C 0.000000 7 H 3.188557 0.000000 8 H 3.349335 1.803765 0.000000 9 H 3.618816 2.262785 2.815618 0.000000 10 H 3.739408 2.787990 2.066953 1.759584 0.000000 11 H 3.375453 4.168556 4.042206 2.493700 2.489872 12 H 2.140881 4.703948 4.798130 4.033389 4.220617 13 H 1.089162 4.039688 4.259591 4.661705 4.818563 14 H 2.185702 2.502813 2.551185 4.170386 4.088425 15 C 2.996842 5.036275 4.121919 4.597071 3.668786 16 C 2.736008 3.831530 2.782969 3.423087 2.291801 17 C 2.262120 3.186258 2.069465 3.721988 2.802010 18 C 2.346523 4.329417 3.439546 4.963114 4.184390 19 O 2.772643 5.253773 4.406461 5.356645 4.560176 20 O 4.117623 6.181753 5.253712 5.422552 4.469140 21 O 3.082544 4.932075 4.136568 5.968192 5.269244 22 H 3.581637 3.992649 2.898628 3.114869 1.696937 23 H 2.880947 2.618125 1.218784 3.626771 2.712537 11 12 13 14 15 11 H 0.000000 12 H 2.483737 0.000000 13 H 4.293552 2.493674 0.000000 14 H 4.925670 4.307941 2.504028 0.000000 15 C 3.023822 2.690276 3.510725 4.302660 0.000000 16 C 2.513471 3.039906 3.592053 3.609175 1.447413 17 C 3.619385 3.564280 2.997008 2.297308 2.349259 18 C 4.422887 3.549607 2.546512 2.621344 2.256385 19 O 4.126245 3.026699 2.891062 3.837077 1.395915 20 O 3.413063 3.227058 4.544812 5.569431 1.271579 21 O 5.647978 4.528483 2.908572 2.724189 3.447080 22 H 2.252698 3.636034 4.533893 4.362395 2.223324 23 H 4.198044 4.448210 3.636241 2.059532 3.403440 16 17 18 19 20 16 C 0.000000 17 C 1.490235 0.000000 18 C 2.330143 1.459403 0.000000 19 O 2.334414 2.352011 1.394408 0.000000 20 O 2.478171 3.587520 3.415128 2.268640 0.000000 21 O 3.577631 2.472006 1.273049 2.301952 4.502176 22 H 1.083735 2.336281 3.379416 3.345833 2.865582 23 H 2.306738 1.103458 2.317314 3.414141 4.603892 21 22 23 21 O 0.000000 22 H 4.598011 0.000000 23 H 2.964456 2.815289 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467981 -0.711459 1.428502 2 6 0 1.206911 -1.432499 0.456053 3 6 0 2.226793 -0.830082 -0.399962 4 6 0 2.213254 0.628389 -0.488101 5 6 0 1.159939 1.307068 0.304282 6 6 0 0.473383 0.650474 1.386317 7 1 0 3.191407 1.059306 -0.229882 8 1 0 2.013228 0.858128 -1.580803 9 1 0 3.216596 -1.198417 -0.080725 10 1 0 2.089120 -1.202037 -1.431620 11 1 0 1.176699 -2.521854 0.472332 12 1 0 -0.143473 -1.252140 2.149808 13 1 0 -0.108886 1.240639 2.092674 14 1 0 1.132857 2.398702 0.252260 15 6 0 -1.375917 -1.062862 -0.234063 16 6 0 -0.094429 -0.808941 -0.857216 17 6 0 0.089005 0.669891 -0.842823 18 6 0 -1.136300 1.180763 -0.236609 19 8 0 -1.965049 0.136063 0.171005 20 8 0 -2.129965 -2.086572 -0.252581 21 8 0 -1.560430 2.378399 -0.156396 22 1 0 0.431713 -1.566146 -1.426686 23 1 0 0.860560 1.216249 -1.411870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2906193 1.0204617 0.7237956 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 483.8094229758 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999049 -0.007316 -0.015463 -0.040109 Ang= -5.00 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) = 0.102407143333 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 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 -0.015951618 0.000242901 0.047227411 2 6 -0.023622727 -0.006003896 -0.044616364 3 6 0.039712179 -0.014560361 0.044442119 4 6 0.028358178 0.045830561 0.080077925 5 6 -0.003534318 -0.037557196 -0.018170015 6 6 -0.007739979 -0.017621772 0.062955522 7 1 0.007006702 0.009227612 0.014493852 8 1 0.029792352 0.023163401 0.016584581 9 1 0.010153573 -0.000012804 0.016024668 10 1 0.024484593 0.000004480 -0.005844444 11 1 0.004356151 -0.010157007 0.001734006 12 1 -0.003143658 -0.007986384 0.002138928 13 1 -0.008238501 0.001885182 0.002536753 14 1 -0.007742521 0.009527935 0.007661718 15 6 0.002519837 -0.084948928 -0.085304678 16 6 0.011450497 0.001768002 0.031492408 17 6 -0.020535310 -0.012536878 -0.026485968 18 6 -0.089487391 0.075068814 -0.069484406 19 8 -0.020191022 -0.003769895 -0.002684598 20 8 -0.011553995 0.072163075 0.050465891 21 8 0.058258871 -0.068826743 0.012558483 22 1 0.005504323 0.003731840 -0.043797267 23 1 -0.009856216 0.021368061 -0.094006526 ------------------------------------------------------------------- Cartesian Forces: Max 0.094006526 RMS 0.036336234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091458973 RMS 0.019991214 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01996 0.00371 0.00996 0.01171 0.01230 Eigenvalues --- 0.01536 0.01756 0.01936 0.02153 0.02388 Eigenvalues --- 0.02699 0.02882 0.03259 0.03490 0.03671 Eigenvalues --- 0.03793 0.04069 0.04259 0.04351 0.04673 Eigenvalues --- 0.04928 0.05322 0.06097 0.06474 0.07132 Eigenvalues --- 0.09067 0.09462 0.10235 0.10745 0.11048 Eigenvalues --- 0.11384 0.12460 0.12758 0.14393 0.14893 Eigenvalues --- 0.16083 0.18368 0.19650 0.22659 0.27283 Eigenvalues --- 0.29054 0.33564 0.34203 0.36154 0.38653 Eigenvalues --- 0.39198 0.39453 0.39772 0.39991 0.40861 Eigenvalues --- 0.40939 0.41346 0.43664 0.44522 0.46485 Eigenvalues --- 0.49337 0.50313 0.51433 0.57307 0.62171 Eigenvalues --- 0.66736 0.69585 0.781451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 D68 D71 D81 D80 1 0.42829 -0.26769 -0.26074 0.23567 0.22372 D1 D11 D4 D12 D13 1 -0.21189 0.20377 -0.18998 0.18301 0.16871 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02349 -0.05295 -0.03642 -0.01996 2 R2 -0.03874 0.02555 -0.00389 0.00371 3 R3 0.01710 0.00347 -0.00877 0.00996 4 R4 0.07155 -0.03062 0.00930 0.01171 5 R5 0.01826 -0.00365 -0.00798 0.01230 6 R6 0.04881 0.42829 -0.00032 0.01536 7 R7 0.07517 0.00523 0.02581 0.01756 8 R8 0.03024 0.00935 -0.00056 0.01936 9 R9 0.03210 0.00220 0.00277 0.02153 10 R10 0.08464 -0.00287 -0.02103 0.02388 11 R11 0.02694 0.00209 0.01114 0.02699 12 R12 0.04397 0.01999 0.01402 0.02882 13 R13 0.04691 -0.02604 0.00469 0.03259 14 R14 0.02114 0.00122 0.00218 0.03490 15 R15 0.11054 0.10327 0.00300 0.03671 16 R16 0.01705 0.00158 0.00458 0.03793 17 R17 0.37198 -0.08873 0.00489 0.04069 18 R18 0.06808 -0.02087 0.01487 0.04259 19 R19 0.01144 0.02784 -0.00969 0.04351 20 R20 -0.17486 0.01369 -0.00146 0.04673 21 R21 0.02891 -0.05647 0.00826 0.04928 22 R22 0.01287 -0.02299 -0.00026 0.05322 23 R23 0.07202 -0.00712 0.01901 0.06097 24 R24 0.03538 0.01542 -0.01686 0.06474 25 R25 0.00354 0.00684 -0.01100 0.07132 26 R26 -0.20198 0.01868 -0.00421 0.09067 27 A1 -0.01276 0.00610 0.00040 0.09462 28 A2 -0.00230 0.00609 -0.00655 0.10235 29 A3 0.01285 -0.01078 0.00751 0.10745 30 A4 0.01564 0.04219 0.00360 0.11048 31 A5 -0.01117 0.00637 0.00700 0.11384 32 A6 0.07658 -0.10573 0.04908 0.12460 33 A7 -0.03114 -0.00225 0.00845 0.12758 34 A8 0.07618 -0.06180 -0.00410 0.14393 35 A9 -0.03353 -0.02961 -0.01110 0.14893 36 A10 -0.03997 0.00894 0.03080 0.16083 37 A11 0.01214 -0.01553 0.03642 0.18368 38 A12 0.01560 0.02378 -0.00015 0.19650 39 A13 0.03522 -0.01068 -0.04084 0.22659 40 A14 -0.00613 0.00854 -0.01513 0.27283 41 A15 -0.01602 -0.01578 -0.03835 0.29054 42 A16 -0.04116 -0.00321 0.03112 0.33564 43 A17 0.03896 0.00755 0.01207 0.34203 44 A18 -0.01395 -0.00091 0.02175 0.36154 45 A19 0.01773 0.00070 0.01319 0.38653 46 A20 -0.00360 0.00214 0.00227 0.39198 47 A21 0.00120 -0.00705 -0.00509 0.39453 48 A22 -0.00598 0.02174 -0.00738 0.39772 49 A23 -0.02833 -0.00743 0.01704 0.39991 50 A24 0.09878 -0.00357 -0.00931 0.40861 51 A25 -0.01729 0.00260 -0.01742 0.40939 52 A26 0.10832 -0.03461 0.00079 0.41346 53 A27 -0.04837 -0.01042 -0.00928 0.43664 54 A28 -0.01165 -0.00049 -0.05850 0.44522 55 A29 0.01074 -0.00589 -0.01821 0.46485 56 A30 -0.00389 0.00446 0.00273 0.49337 57 A31 0.07692 -0.01294 -0.05007 0.50313 58 A32 -0.00960 -0.00312 0.00789 0.51433 59 A33 0.05610 -0.00041 -0.00750 0.57307 60 A34 -0.04584 0.00499 -0.13148 0.62171 61 A35 0.10904 -0.01073 -0.07814 0.66736 62 A36 0.03774 -0.04830 0.12265 0.69585 63 A37 0.01419 -0.15574 0.08614 0.78145 64 A38 -0.00083 0.00479 0.000001000.00000 65 A39 -0.06369 -0.00731 0.000001000.00000 66 A40 0.02137 0.06721 0.000001000.00000 67 A41 -0.08951 0.01112 0.000001000.00000 68 A42 0.16624 -0.02495 0.000001000.00000 69 A43 0.07134 -0.05981 0.000001000.00000 70 A44 -0.00721 0.02206 0.000001000.00000 71 A45 -0.02650 0.00495 0.000001000.00000 72 A46 -0.01232 -0.00577 0.000001000.00000 73 A47 -0.00549 -0.01666 0.000001000.00000 74 A48 0.07070 -0.00263 0.000001000.00000 75 A49 -0.06363 0.01815 0.000001000.00000 76 A50 0.02128 -0.01255 0.000001000.00000 77 A51 -0.04884 0.04722 0.000001000.00000 78 D1 0.16230 -0.21189 0.000001000.00000 79 D2 0.01691 0.03266 0.000001000.00000 80 D3 0.02023 -0.06056 0.000001000.00000 81 D4 0.12797 -0.18998 0.000001000.00000 82 D5 -0.01742 0.05457 0.000001000.00000 83 D6 -0.01410 -0.03865 0.000001000.00000 84 D7 0.03224 0.05968 0.000001000.00000 85 D8 -0.02007 0.03913 0.000001000.00000 86 D9 0.06781 0.03667 0.000001000.00000 87 D10 0.01550 0.01612 0.000001000.00000 88 D11 -0.16870 0.20377 0.000001000.00000 89 D12 -0.14149 0.18301 0.000001000.00000 90 D13 -0.14583 0.16871 0.000001000.00000 91 D14 -0.02923 -0.03536 0.000001000.00000 92 D15 -0.00202 -0.05612 0.000001000.00000 93 D16 -0.00636 -0.07042 0.000001000.00000 94 D17 -0.02644 0.02865 0.000001000.00000 95 D18 0.00076 0.00789 0.000001000.00000 96 D19 -0.00357 -0.00641 0.000001000.00000 97 D20 -0.06588 0.06169 0.000001000.00000 98 D21 -0.01542 0.04584 0.000001000.00000 99 D22 0.00615 0.09586 0.000001000.00000 100 D23 -0.06592 0.00185 0.000001000.00000 101 D24 -0.01546 -0.01400 0.000001000.00000 102 D25 0.00611 0.03602 0.000001000.00000 103 D26 -0.05538 0.02773 0.000001000.00000 104 D27 -0.00492 0.01188 0.000001000.00000 105 D28 0.01665 0.06191 0.000001000.00000 106 D29 -0.00492 -0.05170 0.000001000.00000 107 D30 0.01941 -0.04682 0.000001000.00000 108 D31 0.03228 -0.05193 0.000001000.00000 109 D32 -0.01973 -0.02835 0.000001000.00000 110 D33 0.00459 -0.02347 0.000001000.00000 111 D34 0.01747 -0.02858 0.000001000.00000 112 D35 -0.01478 -0.00922 0.000001000.00000 113 D36 0.00954 -0.00434 0.000001000.00000 114 D37 0.02242 -0.00945 0.000001000.00000 115 D38 0.18332 -0.08912 0.000001000.00000 116 D39 -0.00061 -0.02978 0.000001000.00000 117 D40 -0.00761 -0.04388 0.000001000.00000 118 D41 0.14763 -0.09746 0.000001000.00000 119 D42 -0.03630 -0.03812 0.000001000.00000 120 D43 -0.04330 -0.05222 0.000001000.00000 121 D44 0.13897 -0.09068 0.000001000.00000 122 D45 -0.04496 -0.03134 0.000001000.00000 123 D46 -0.05196 -0.04544 0.000001000.00000 124 D47 -0.04619 0.03709 0.000001000.00000 125 D48 0.01176 0.04022 0.000001000.00000 126 D49 -0.00771 0.04191 0.000001000.00000 127 D50 -0.20917 0.08970 0.000001000.00000 128 D51 -0.15865 0.11056 0.000001000.00000 129 D52 -0.01994 0.03092 0.000001000.00000 130 D53 0.03058 0.05178 0.000001000.00000 131 D54 -0.02457 0.06351 0.000001000.00000 132 D55 0.02595 0.08437 0.000001000.00000 133 D56 0.00398 0.01390 0.000001000.00000 134 D57 0.06573 0.02839 0.000001000.00000 135 D58 0.00106 0.03408 0.000001000.00000 136 D59 0.01952 -0.01067 0.000001000.00000 137 D60 0.08128 0.00383 0.000001000.00000 138 D61 0.01661 0.00952 0.000001000.00000 139 D62 0.00423 0.00396 0.000001000.00000 140 D63 0.06598 0.01846 0.000001000.00000 141 D64 0.00131 0.02415 0.000001000.00000 142 D65 0.15226 -0.12965 0.000001000.00000 143 D66 0.08635 -0.07274 0.000001000.00000 144 D67 0.00236 -0.01700 0.000001000.00000 145 D68 0.15721 -0.26769 0.000001000.00000 146 D69 0.07909 -0.06579 0.000001000.00000 147 D70 -0.00490 -0.01005 0.000001000.00000 148 D71 0.14995 -0.26074 0.000001000.00000 149 D72 0.01344 0.05377 0.000001000.00000 150 D73 0.00167 0.04871 0.000001000.00000 151 D74 0.00887 -0.00785 0.000001000.00000 152 D75 -0.14909 0.00411 0.000001000.00000 153 D76 0.02822 -0.07655 0.000001000.00000 154 D77 0.14308 -0.03679 0.000001000.00000 155 D78 -0.01488 -0.02483 0.000001000.00000 156 D79 0.16243 -0.10549 0.000001000.00000 157 D80 -0.04448 0.22372 0.000001000.00000 158 D81 -0.20244 0.23567 0.000001000.00000 159 D82 -0.02513 0.15501 0.000001000.00000 160 D83 0.06060 0.05001 0.000001000.00000 161 D84 0.05034 0.06033 0.000001000.00000 162 D85 0.02354 0.05913 0.000001000.00000 163 D86 0.01327 0.06945 0.000001000.00000 164 D87 -0.16624 0.14659 0.000001000.00000 165 D88 -0.17650 0.15690 0.000001000.00000 166 D89 -0.16926 0.11350 0.000001000.00000 167 D90 0.05286 0.00796 0.000001000.00000 168 D91 -0.02381 -0.06991 0.000001000.00000 169 D92 -0.00474 -0.08034 0.000001000.00000 RFO step: Lambda0=2.778600605D-02 Lambda=-1.20872359D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.02969374 RMS(Int)= 0.00177747 Iteration 2 RMS(Cart)= 0.00276259 RMS(Int)= 0.00038732 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00038731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68020 0.02615 0.00000 -0.01507 -0.01507 2.66513 R2 2.57493 -0.00626 0.00000 0.00238 0.00214 2.57707 R3 2.05841 0.00866 0.00000 0.00799 0.00799 2.06640 R4 2.76173 0.05262 0.00000 0.00703 0.00667 2.76840 R5 2.05960 0.01082 0.00000 0.00603 0.00603 2.06563 R6 3.68714 0.06784 0.00000 0.22390 0.22351 3.91065 R7 2.76126 0.04023 0.00000 0.02695 0.02693 2.78818 R8 2.08495 0.01885 0.00000 0.01625 0.01625 2.10121 R9 2.08866 0.01961 0.00000 0.01409 0.01409 2.10275 R10 2.80161 0.04372 0.00000 0.02715 0.02693 2.82854 R11 2.07797 0.01835 0.00000 0.01103 0.01103 2.08900 R12 2.14364 0.03840 0.00000 0.03486 0.03461 2.17825 R13 2.72099 0.02938 0.00000 -0.00268 -0.00288 2.71811 R14 2.06586 0.01225 0.00000 0.00903 0.00903 2.07490 R15 3.20070 0.09146 0.00000 0.08422 0.08503 3.28573 R16 2.05822 0.00855 0.00000 0.00604 0.00604 2.06426 R17 2.30317 0.07184 0.00000 0.09956 0.09994 2.40311 R18 2.73521 0.03595 0.00000 0.01326 0.01338 2.74859 R19 2.63790 0.01039 0.00000 0.01805 0.01805 2.65595 R20 2.40294 -0.08781 0.00000 -0.04585 -0.04585 2.35709 R21 2.81614 0.02000 0.00000 -0.01791 -0.01750 2.79864 R22 2.04796 0.00895 0.00000 -0.00572 -0.00572 2.04224 R23 2.75787 0.04999 0.00000 0.01901 0.01891 2.77678 R24 2.08523 0.04049 0.00000 0.01985 0.01998 2.10521 R25 2.63505 0.00336 0.00000 0.00178 0.00171 2.63676 R26 2.40571 -0.09010 0.00000 -0.05069 -0.05069 2.35502 A1 2.07698 0.00075 0.00000 -0.00120 -0.00126 2.07572 A2 2.08764 -0.00092 0.00000 0.00149 0.00151 2.08915 A3 2.11631 -0.00007 0.00000 -0.00017 -0.00016 2.11616 A4 2.15991 0.00887 0.00000 0.02531 0.02471 2.18462 A5 2.07539 -0.00470 0.00000 -0.00231 -0.00354 2.07185 A6 1.52231 0.01512 0.00000 -0.03481 -0.03475 1.48756 A7 2.02650 -0.00890 0.00000 -0.00925 -0.00965 2.01685 A8 1.51023 0.01593 0.00000 -0.00141 -0.00129 1.50893 A9 1.88703 -0.00874 0.00000 -0.02000 -0.01985 1.86718 A10 2.02673 -0.01808 0.00000 -0.00604 -0.00638 2.02035 A11 1.89544 0.00856 0.00000 -0.00153 -0.00122 1.89422 A12 1.89766 0.00518 0.00000 0.01209 0.01198 1.90965 A13 1.93798 0.00809 0.00000 0.00292 0.00295 1.94093 A14 1.85297 0.00332 0.00000 0.00450 0.00466 1.85763 A15 1.84364 -0.00649 0.00000 -0.01228 -0.01232 1.83132 A16 2.01670 -0.00898 0.00000 -0.01781 -0.01757 1.99912 A17 1.94845 0.00548 0.00000 0.01252 0.01249 1.96094 A18 1.83577 0.00016 0.00000 -0.00433 -0.00430 1.83147 A19 1.90402 0.00375 0.00000 0.00955 0.00957 1.91359 A20 1.87219 -0.00460 0.00000 -0.00261 -0.00316 1.86903 A21 1.87936 0.00447 0.00000 0.00262 0.00271 1.88207 A22 2.13135 0.00726 0.00000 0.01473 0.01450 2.14586 A23 2.03676 -0.00956 0.00000 -0.01144 -0.01149 2.02527 A24 1.48573 0.01676 0.00000 0.03434 0.03412 1.51984 A25 2.07065 -0.00504 0.00000 -0.00948 -0.00947 2.06118 A26 1.60672 0.01859 0.00000 0.00603 0.00583 1.61254 A27 1.90473 -0.01134 0.00000 -0.01782 -0.01762 1.88711 A28 2.07252 -0.00342 0.00000 -0.00480 -0.00519 2.06733 A29 2.11693 0.00263 0.00000 0.00420 0.00423 2.12117 A30 2.08883 0.00004 0.00000 -0.00176 -0.00169 2.08714 A31 1.66369 0.02435 0.00000 0.01940 0.01916 1.68285 A32 1.92614 0.00836 0.00000 -0.00047 -0.00056 1.92558 A33 2.29160 0.00619 0.00000 0.01772 0.01778 2.30938 A34 2.03243 -0.01370 0.00000 -0.01299 -0.01318 2.01925 A35 1.81797 0.01681 0.00000 -0.00311 -0.00353 1.81444 A36 1.80138 0.00235 0.00000 -0.01407 -0.01368 1.78770 A37 1.37615 0.00178 0.00000 -0.05113 -0.05010 1.32605 A38 1.85346 -0.00694 0.00000 -0.00400 -0.00440 1.84905 A39 2.13352 -0.00480 0.00000 -0.00931 -0.01059 2.12293 A40 2.26356 0.00656 0.00000 0.03429 0.03253 2.29610 A41 2.04619 -0.02243 0.00000 -0.02033 -0.02013 2.02606 A42 1.68892 0.02703 0.00000 0.00760 0.00758 1.69651 A43 1.28792 0.00585 0.00000 -0.00335 -0.00343 1.28450 A44 1.82146 -0.00474 0.00000 0.01250 0.01240 1.83385 A45 2.18026 -0.00052 0.00000 -0.00064 -0.00080 2.17946 A46 2.24971 0.00196 0.00000 -0.00887 -0.00866 2.24105 A47 1.93710 0.00253 0.00000 -0.01051 -0.01083 1.92627 A48 2.25908 0.01366 0.00000 0.02502 0.02513 2.28420 A49 2.08105 -0.01537 0.00000 -0.01285 -0.01276 2.06829 A50 1.88370 0.00039 0.00000 -0.00130 -0.00164 1.88205 A51 2.19849 -0.00380 0.00000 -0.00548 -0.00517 2.19332 D1 0.26231 0.02555 0.00000 -0.05421 -0.05455 0.20776 D2 -3.10889 -0.00074 0.00000 0.01721 0.01752 -3.09137 D3 -1.20297 -0.00288 0.00000 -0.02590 -0.02498 -1.22795 D4 -2.95039 0.02170 0.00000 -0.05248 -0.05310 -3.00349 D5 -0.03840 -0.00459 0.00000 0.01894 0.01898 -0.01943 D6 1.86752 -0.00673 0.00000 -0.02417 -0.02353 1.84399 D7 0.06846 0.00377 0.00000 0.03382 0.03357 0.10203 D8 3.10346 -0.00439 0.00000 0.00809 0.00782 3.11128 D9 -3.00082 0.00772 0.00000 0.03198 0.03203 -2.96880 D10 0.03419 -0.00044 0.00000 0.00626 0.00627 0.04046 D11 -0.28897 -0.02597 0.00000 0.04942 0.04974 -0.23923 D12 1.90907 -0.02169 0.00000 0.04741 0.04781 1.95688 D13 -2.37613 -0.02212 0.00000 0.03846 0.03890 -2.33723 D14 3.07636 -0.00078 0.00000 -0.02085 -0.02088 3.05548 D15 -1.00879 0.00350 0.00000 -0.02286 -0.02281 -1.03160 D16 0.98920 0.00307 0.00000 -0.03181 -0.03172 0.95748 D17 1.18274 0.00198 0.00000 0.00313 0.00277 1.18550 D18 -2.90241 0.00626 0.00000 0.00112 0.00084 -2.90158 D19 -0.90442 0.00583 0.00000 -0.00782 -0.00808 -0.91250 D20 -0.82745 -0.00316 0.00000 0.02788 0.02803 -0.79942 D21 1.10595 -0.00403 0.00000 0.01739 0.01725 1.12320 D22 -2.93466 0.00283 0.00000 0.04628 0.04663 -2.88804 D23 -2.99293 -0.00889 0.00000 -0.00144 -0.00128 -2.99421 D24 -1.05953 -0.00976 0.00000 -0.01192 -0.01206 -1.07159 D25 1.18305 -0.00291 0.00000 0.01697 0.01732 1.20037 D26 1.25933 -0.00400 0.00000 0.01070 0.01100 1.27034 D27 -3.09045 -0.00487 0.00000 0.00021 0.00022 -3.09023 D28 -0.84788 0.00198 0.00000 0.02910 0.02960 -0.81828 D29 -0.00200 0.00160 0.00000 -0.02376 -0.02351 -0.02551 D30 2.18710 0.00411 0.00000 -0.01440 -0.01411 2.17299 D31 -2.06280 0.01225 0.00000 -0.00752 -0.00712 -2.06992 D32 -2.17839 -0.00256 0.00000 -0.01929 -0.01924 -2.19763 D33 0.01070 -0.00004 0.00000 -0.00993 -0.00984 0.00087 D34 2.04399 0.00810 0.00000 -0.00305 -0.00284 2.04115 D35 2.10922 -0.00073 0.00000 -0.00874 -0.00874 2.10049 D36 -1.98486 0.00179 0.00000 0.00062 0.00066 -1.98420 D37 0.04842 0.00993 0.00000 0.00750 0.00766 0.05608 D38 0.32001 0.02451 0.00000 0.00543 0.00577 0.32579 D39 3.14123 -0.00227 0.00000 -0.01825 -0.01816 3.12306 D40 -1.23981 -0.00737 0.00000 -0.02194 -0.02195 -1.26176 D41 -1.89173 0.02094 0.00000 -0.00572 -0.00540 -1.89713 D42 0.92949 -0.00584 0.00000 -0.02940 -0.02934 0.90015 D43 2.83164 -0.01094 0.00000 -0.03309 -0.03312 2.79851 D44 2.36045 0.01622 0.00000 -0.01235 -0.01185 2.34859 D45 -1.10152 -0.01057 0.00000 -0.03603 -0.03579 -1.13731 D46 0.80063 -0.01567 0.00000 -0.03973 -0.03957 0.76105 D47 1.85495 -0.01104 0.00000 0.00386 0.00423 1.85919 D48 -0.30098 0.00186 0.00000 0.02856 0.02874 -0.27225 D49 -2.34820 -0.00243 0.00000 0.01741 0.01780 -2.33040 D50 -0.36414 -0.03010 0.00000 -0.01169 -0.01184 -0.37598 D51 2.88228 -0.02225 0.00000 0.01323 0.01303 2.89531 D52 3.10379 -0.00208 0.00000 0.01266 0.01279 3.11658 D53 0.06702 0.00577 0.00000 0.03758 0.03766 0.10468 D54 1.12875 0.00125 0.00000 0.03245 0.03239 1.16114 D55 -1.90801 0.00910 0.00000 0.05737 0.05725 -1.85076 D56 1.18532 0.00736 0.00000 0.00499 0.00556 1.19088 D57 3.10519 0.01077 0.00000 0.01769 0.01801 3.12320 D58 -0.93331 0.00486 0.00000 0.00659 0.00712 -0.92619 D59 -0.94510 0.00171 0.00000 -0.00894 -0.00874 -0.95384 D60 0.97477 0.00512 0.00000 0.00376 0.00370 0.97847 D61 -3.06373 -0.00079 0.00000 -0.00734 -0.00718 -3.07092 D62 -3.06288 0.00211 0.00000 0.00331 0.00346 -3.05942 D63 -1.14301 0.00552 0.00000 0.01601 0.01590 -1.12711 D64 1.10167 -0.00039 0.00000 0.00491 0.00502 1.10669 D65 -0.85604 0.01955 0.00000 -0.01483 -0.01473 -0.87077 D66 1.87875 0.00457 0.00000 -0.03142 -0.03135 1.84740 D67 -0.01644 -0.00208 0.00000 -0.01323 -0.01337 -0.02981 D68 -2.91041 0.01603 0.00000 -0.09659 -0.09517 -3.00558 D69 -1.55233 0.00602 0.00000 -0.01601 -0.01616 -1.56849 D70 2.83567 -0.00063 0.00000 0.00219 0.00182 2.83749 D71 -0.05830 0.01748 0.00000 -0.08117 -0.07999 -0.13829 D72 0.05637 0.00480 0.00000 0.03845 0.03878 0.09515 D73 -2.84334 0.00058 0.00000 0.02025 0.02104 -2.82230 D74 -0.09182 0.00265 0.00000 0.00307 0.00312 -0.08870 D75 -1.93458 -0.01765 0.00000 -0.00527 -0.00496 -1.93955 D76 1.45549 -0.00528 0.00000 -0.01560 -0.01547 1.44002 D77 1.81515 0.01962 0.00000 -0.00723 -0.00747 1.80768 D78 -0.02762 -0.00069 0.00000 -0.01557 -0.01556 -0.04317 D79 -2.92072 0.01168 0.00000 -0.02591 -0.02606 -2.94678 D80 -1.59922 -0.00280 0.00000 0.07541 0.07638 -1.52284 D81 2.84119 -0.02311 0.00000 0.06707 0.06830 2.90949 D82 -0.05191 -0.01074 0.00000 0.05673 0.05779 0.00588 D83 -2.03785 0.01931 0.00000 0.05533 0.05525 -1.98259 D84 1.22384 0.01236 0.00000 0.04005 0.03986 1.26370 D85 0.06367 0.00382 0.00000 0.03993 0.04008 0.10376 D86 -2.95783 -0.00313 0.00000 0.02465 0.02469 -2.93313 D87 2.94316 -0.00978 0.00000 0.05266 0.05282 2.99598 D88 -0.07834 -0.01673 0.00000 0.03738 0.03743 -0.04091 D89 -0.68800 -0.01843 0.00000 -0.00704 -0.00686 -0.69486 D90 2.76472 -0.00186 0.00000 -0.02346 -0.02328 2.74144 D91 -0.07564 -0.00517 0.00000 -0.04863 -0.04849 -0.12413 D92 2.95971 0.00308 0.00000 -0.03217 -0.03230 2.92741 Item Value Threshold Converged? Maximum Force 0.091459 0.000450 NO RMS Force 0.019991 0.000300 NO Maximum Displacement 0.119610 0.001800 NO RMS Displacement 0.031220 0.001200 NO Predicted change in Energy=-3.425682D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636283 1.081435 0.283626 2 6 0 -0.242102 1.125639 0.075487 3 6 0 0.585300 2.331893 0.156204 4 6 0 -0.147491 3.612443 0.168012 5 6 0 -1.634423 3.478861 0.060301 6 6 0 -2.332137 2.252850 0.341343 7 1 0 0.107081 4.234442 1.045700 8 1 0 0.211780 4.169036 -0.775281 9 1 0 1.254232 2.243094 1.039940 10 1 0 1.270773 2.369511 -0.719507 11 1 0 0.304974 0.183913 -0.017776 12 1 0 -2.146823 0.115545 0.329710 13 1 0 -3.416462 2.267354 0.472787 14 1 0 -2.205625 4.416250 0.084916 15 6 0 -1.775158 0.822081 -2.250001 16 6 0 -0.721838 1.738395 -1.842043 17 6 0 -1.385379 3.040796 -1.603811 18 6 0 -2.796374 2.819598 -1.949240 19 8 0 -3.021040 1.472373 -2.234563 20 8 0 -1.749467 -0.283855 -2.826237 21 8 0 -3.732014 3.626305 -2.113183 22 1 0 0.322215 1.467065 -1.907342 23 1 0 -0.853931 4.007752 -1.450109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410325 0.000000 3 C 2.552511 1.464977 0.000000 4 C 2.938685 2.490323 1.475443 0.000000 5 C 2.407805 2.734309 2.500380 1.496801 0.000000 6 C 1.363729 2.389463 2.924374 2.578995 1.438364 7 H 3.682597 3.275347 2.153971 1.105452 2.138866 8 H 3.750986 3.192503 2.093389 1.152680 2.140795 9 H 3.205704 2.101878 1.111910 2.144808 3.291069 10 H 3.334125 2.113770 1.112726 2.084237 3.206075 11 H 2.159830 1.093086 2.173170 3.463245 3.824139 12 H 1.093489 2.170918 3.522328 4.031349 3.412774 13 H 2.147375 3.396752 4.014783 3.548003 2.193982 14 H 3.388898 3.831923 3.484091 2.211091 1.097988 15 C 2.550650 2.801839 3.693388 4.035122 3.523603 16 C 2.405467 2.069429 2.460455 2.807535 2.735131 17 C 2.732117 2.791944 2.735648 2.235733 1.738733 18 C 3.058220 3.673326 4.013287 3.482520 2.413092 19 O 2.900286 3.630296 4.411375 4.313879 3.348895 20 O 3.398245 3.560733 4.603067 5.168462 4.743771 21 O 4.075922 4.819034 5.046268 4.248864 3.024179 22 H 2.963910 2.089650 2.252856 3.021650 3.427444 23 H 3.490163 3.317884 2.731324 1.809320 1.780514 6 7 8 9 10 6 C 0.000000 7 H 3.220653 0.000000 8 H 3.374926 1.825161 0.000000 9 H 3.653789 2.298141 2.844465 0.000000 10 H 3.757655 2.819238 2.088747 1.764060 0.000000 11 H 3.371026 4.192485 4.057549 2.502016 2.490388 12 H 2.145355 4.749530 4.818174 4.074073 4.226249 13 H 1.092359 4.075907 4.282313 4.705064 4.837579 14 H 2.182215 2.510930 2.577770 4.195865 4.113585 15 C 3.012041 5.103790 4.162310 4.692568 3.743614 16 C 2.761322 3.905946 2.813829 3.530637 2.372529 17 C 2.302354 3.266823 2.123747 3.820116 2.878847 18 C 2.404889 4.404713 3.499736 5.067047 4.272764 19 O 2.778313 5.307945 4.455627 5.440067 4.638956 20 O 4.099748 6.233271 5.280260 5.509537 4.538779 21 O 3.141772 5.008694 4.199767 6.059546 5.343196 22 H 3.566458 4.052791 2.931621 3.187060 1.767802 23 H 2.911026 2.684025 1.271670 3.709273 2.780644 11 12 13 14 15 11 H 0.000000 12 H 2.477242 0.000000 13 H 4.293071 2.502545 0.000000 14 H 4.922025 4.308068 2.496863 0.000000 15 C 3.117216 2.700414 3.492316 4.307574 0.000000 16 C 2.607433 3.062799 3.591550 3.617417 1.454491 17 C 3.678937 3.588230 3.005956 2.327332 2.343541 18 C 4.505080 3.595474 2.560410 2.652560 2.263496 19 O 4.199600 3.029972 2.849228 3.835531 1.405468 20 O 3.510981 3.205840 4.491224 5.547421 1.247318 21 O 5.704214 4.561358 2.938292 2.790254 3.422232 22 H 2.284127 3.595436 4.503685 4.365405 2.220899 23 H 4.244571 4.470861 3.645967 2.085725 3.411303 16 17 18 19 20 16 C 0.000000 17 C 1.480976 0.000000 18 C 2.341835 1.469408 0.000000 19 O 2.347588 2.352272 1.395313 0.000000 20 O 2.472682 3.560926 3.390657 2.247513 0.000000 21 O 3.563549 2.471635 1.246224 2.271483 4.441654 22 H 1.080708 2.341930 3.399514 3.359234 2.863906 23 H 2.306738 1.114031 2.331079 3.426350 4.594955 21 22 23 21 O 0.000000 22 H 4.597984 0.000000 23 H 2.978008 2.836806 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536496 -0.733894 1.415869 2 6 0 1.338255 -1.390042 0.458963 3 6 0 2.312966 -0.735245 -0.417014 4 6 0 2.223020 0.735650 -0.489898 5 6 0 1.117414 1.331990 0.323997 6 6 0 0.469094 0.628048 1.397794 7 1 0 3.179246 1.228464 -0.235357 8 1 0 1.991171 0.964693 -1.595546 9 1 0 3.332761 -1.061495 -0.117141 10 1 0 2.186254 -1.110300 -1.456935 11 1 0 1.352356 -2.482964 0.446336 12 1 0 -0.067361 -1.322505 2.112010 13 1 0 -0.160250 1.178291 2.100935 14 1 0 1.039232 2.426968 0.301942 15 6 0 -1.357666 -1.109242 -0.250588 16 6 0 -0.098292 -0.788338 -0.903689 17 6 0 0.018539 0.687354 -0.859266 18 6 0 -1.224765 1.150231 -0.227524 19 8 0 -1.979624 0.062663 0.213250 20 8 0 -2.069712 -2.133330 -0.256653 21 8 0 -1.714047 2.292257 -0.130288 22 1 0 0.470800 -1.536819 -1.436456 23 1 0 0.772483 1.283864 -1.422124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2967535 0.9835035 0.7106535 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 481.2975531207 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999729 -0.007013 -0.004175 -0.021802 Ang= -2.67 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) = 0.680841031436E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005255445 -0.004048280 0.038521639 2 6 -0.017719945 -0.008787379 -0.034235052 3 6 0.027558839 -0.008938178 0.033469821 4 6 0.016572163 0.033777953 0.053440785 5 6 0.000117521 -0.033459043 -0.015803840 6 6 -0.005221251 -0.001883557 0.049830063 7 1 0.004565818 0.005158540 0.009433950 8 1 0.021602425 0.014671390 0.024489121 9 1 0.005546504 0.000638962 0.011313622 10 1 0.016540058 -0.001884662 -0.003790468 11 1 0.003397800 -0.007863552 0.001160592 12 1 -0.001882469 -0.005430143 0.002051919 13 1 -0.005744507 0.001551242 0.002073427 14 1 -0.004986599 0.006158493 0.006096378 15 6 -0.000678462 -0.044950983 -0.058837789 16 6 -0.002252765 0.011930192 0.026819416 17 6 -0.005814284 -0.011880647 -0.013257894 18 6 -0.048303156 0.043055094 -0.051410111 19 8 -0.011734994 -0.003874473 -0.002389114 20 8 -0.006031985 0.034860905 0.030975343 21 8 0.026901970 -0.035612301 0.009172333 22 1 0.006284249 0.004992872 -0.035401159 23 1 -0.013461484 0.011817555 -0.083722981 ------------------------------------------------------------------- Cartesian Forces: Max 0.083722981 RMS 0.024657011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070791419 RMS 0.013669742 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02998 0.00372 0.00976 0.01200 0.01240 Eigenvalues --- 0.01532 0.01821 0.01935 0.02144 0.02479 Eigenvalues --- 0.02726 0.02989 0.03245 0.03503 0.03661 Eigenvalues --- 0.03780 0.04059 0.04317 0.04383 0.04678 Eigenvalues --- 0.04899 0.05243 0.06161 0.06515 0.07178 Eigenvalues --- 0.09088 0.09502 0.10214 0.10717 0.11069 Eigenvalues --- 0.11378 0.12462 0.12871 0.14450 0.14882 Eigenvalues --- 0.16044 0.18156 0.19621 0.22394 0.27207 Eigenvalues --- 0.28866 0.33264 0.34192 0.35917 0.38614 Eigenvalues --- 0.39197 0.39427 0.39756 0.40027 0.40831 Eigenvalues --- 0.40884 0.41346 0.43712 0.44355 0.46392 Eigenvalues --- 0.49329 0.50414 0.51461 0.57357 0.62566 Eigenvalues --- 0.66935 0.69686 0.776571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 D68 D81 D80 D71 1 0.50990 -0.23662 0.23599 0.22502 -0.21663 D1 D11 D4 D12 D13 1 -0.20893 0.20496 -0.18280 0.18032 0.17277 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01412 -0.07137 -0.02111 -0.02998 2 R2 -0.03945 0.04089 -0.00374 0.00372 3 R3 0.02004 0.00457 -0.01219 0.00976 4 R4 0.07176 -0.02100 0.00030 0.01200 5 R5 0.02031 -0.00069 -0.00713 0.01240 6 R6 0.14667 0.50990 0.00686 0.01532 7 R7 0.08642 0.01554 0.02016 0.01821 8 R8 0.03644 0.00954 0.00080 0.01935 9 R9 0.03726 0.00403 0.00665 0.02144 10 R10 0.09390 -0.00816 -0.01418 0.02479 11 R11 0.03092 0.00496 -0.00782 0.02726 12 R12 0.05570 0.00497 0.01809 0.02989 13 R13 0.04398 -0.05160 -0.00425 0.03245 14 R14 0.02444 0.00094 0.00331 0.03503 15 R15 0.14697 0.16462 0.00382 0.03661 16 R16 0.01912 0.00407 0.00670 0.03780 17 R17 0.41042 -0.08220 0.00561 0.04059 18 R18 0.07133 -0.02081 -0.00008 0.04317 19 R19 0.02183 0.01837 -0.01399 0.04383 20 R20 -0.18999 0.04167 -0.00125 0.04678 21 R21 0.01852 -0.09226 0.00840 0.04899 22 R22 0.00984 -0.01817 -0.00223 0.05243 23 R23 0.07732 0.00100 0.01348 0.06161 24 R24 0.04320 -0.00177 -0.01580 0.06515 25 R25 0.00629 0.01520 -0.01042 0.07178 26 R26 -0.21839 0.05671 -0.00167 0.09088 27 A1 -0.01249 0.01162 0.00698 0.09502 28 A2 -0.00177 0.01106 -0.00588 0.10214 29 A3 0.01218 -0.02100 0.00488 0.10717 30 A4 0.03014 0.02914 -0.00377 0.11069 31 A5 -0.01171 0.01046 -0.00360 0.11378 32 A6 0.05714 -0.09578 0.03894 0.12462 33 A7 -0.03185 -0.00822 -0.01580 0.12871 34 A8 0.07247 -0.08361 -0.00071 0.14450 35 A9 -0.04044 -0.01640 -0.00846 0.14882 36 A10 -0.04156 0.00246 0.02728 0.16044 37 A11 0.01128 -0.01540 0.03193 0.18156 38 A12 0.02061 0.01470 0.00108 0.19621 39 A13 0.03521 -0.01012 -0.03534 0.22394 40 A14 -0.00328 0.01475 -0.01417 0.27207 41 A15 -0.02102 -0.00593 -0.03219 0.28866 42 A16 -0.04607 0.00526 0.03887 0.33264 43 A17 0.04268 -0.00641 0.00674 0.34192 44 A18 -0.01528 0.00950 0.01793 0.35917 45 A19 0.02177 -0.00293 0.01117 0.38614 46 A20 -0.00779 0.00614 -0.00105 0.39197 47 A21 0.00270 -0.01150 -0.01019 0.39427 48 A22 -0.00168 0.01528 -0.00236 0.39756 49 A23 -0.03275 -0.00933 -0.00797 0.40027 50 A24 0.10986 -0.02271 -0.01853 0.40831 51 A25 -0.02237 0.01642 0.00418 0.40884 52 A26 0.10653 -0.01174 0.00112 0.41346 53 A27 -0.05257 -0.03068 0.00983 0.43712 54 A28 -0.01230 0.00416 0.03967 0.44355 55 A29 0.01089 -0.01495 -0.01530 0.46392 56 A30 -0.00570 0.01059 -0.00471 0.49329 57 A31 0.08166 0.00959 -0.02480 0.50414 58 A32 -0.01255 -0.00820 -0.00019 0.51461 59 A33 0.06381 -0.00878 0.01165 0.57357 60 A34 -0.04919 0.02059 -0.07308 0.62566 61 A35 0.10484 0.00971 -0.04555 0.66935 62 A36 0.03301 -0.03404 0.08374 0.69686 63 A37 -0.00921 -0.16153 0.05505 0.77657 64 A38 -0.00086 0.02184 0.000001000.00000 65 A39 -0.06057 -0.01137 0.000001000.00000 66 A40 0.03904 0.02826 0.000001000.00000 67 A41 -0.09470 -0.00155 0.000001000.00000 68 A42 0.16613 -0.01533 0.000001000.00000 69 A43 0.06957 -0.05607 0.000001000.00000 70 A44 -0.00073 0.01351 0.000001000.00000 71 A45 -0.02710 0.02535 0.000001000.00000 72 A46 -0.01423 -0.01986 0.000001000.00000 73 A47 -0.01261 -0.01260 0.000001000.00000 74 A48 0.08038 -0.01779 0.000001000.00000 75 A49 -0.06599 0.02882 0.000001000.00000 76 A50 0.02109 -0.01959 0.000001000.00000 77 A51 -0.04899 0.02676 0.000001000.00000 78 D1 0.13478 -0.20893 0.000001000.00000 79 D2 0.02519 0.03920 0.000001000.00000 80 D3 0.00931 -0.03111 0.000001000.00000 81 D4 0.10177 -0.18280 0.000001000.00000 82 D5 -0.00782 0.06534 0.000001000.00000 83 D6 -0.02370 -0.00497 0.000001000.00000 84 D7 0.04581 0.05041 0.000001000.00000 85 D8 -0.01664 0.04954 0.000001000.00000 86 D9 0.07994 0.02250 0.000001000.00000 87 D10 0.01749 0.02163 0.000001000.00000 88 D11 -0.14236 0.20496 0.000001000.00000 89 D12 -0.11716 0.18032 0.000001000.00000 90 D13 -0.12519 0.17277 0.000001000.00000 91 D14 -0.03725 -0.03760 0.000001000.00000 92 D15 -0.01205 -0.06224 0.000001000.00000 93 D16 -0.02008 -0.06979 0.000001000.00000 94 D17 -0.02455 0.02155 0.000001000.00000 95 D18 0.00065 -0.00308 0.000001000.00000 96 D19 -0.00738 -0.01063 0.000001000.00000 97 D20 -0.05187 0.02563 0.000001000.00000 98 D21 -0.00721 0.04063 0.000001000.00000 99 D22 0.02778 0.06211 0.000001000.00000 100 D23 -0.06391 -0.02926 0.000001000.00000 101 D24 -0.01926 -0.01427 0.000001000.00000 102 D25 0.01573 0.00721 0.000001000.00000 103 D26 -0.04976 0.00647 0.000001000.00000 104 D27 -0.00510 0.02147 0.000001000.00000 105 D28 0.02989 0.04295 0.000001000.00000 106 D29 -0.01585 -0.04806 0.000001000.00000 107 D30 0.01240 -0.05322 0.000001000.00000 108 D31 0.02819 -0.06455 0.000001000.00000 109 D32 -0.02796 -0.02033 0.000001000.00000 110 D33 0.00029 -0.02550 0.000001000.00000 111 D34 0.01608 -0.03682 0.000001000.00000 112 D35 -0.01869 -0.01651 0.000001000.00000 113 D36 0.00956 -0.02167 0.000001000.00000 114 D37 0.02535 -0.03300 0.000001000.00000 115 D38 0.18204 -0.09593 0.000001000.00000 116 D39 -0.00847 -0.01993 0.000001000.00000 117 D40 -0.01616 -0.06662 0.000001000.00000 118 D41 0.14239 -0.08894 0.000001000.00000 119 D42 -0.04813 -0.01294 0.000001000.00000 120 D43 -0.05582 -0.05962 0.000001000.00000 121 D44 0.13210 -0.07720 0.000001000.00000 122 D45 -0.05842 -0.00119 0.000001000.00000 123 D46 -0.06611 -0.04788 0.000001000.00000 124 D47 -0.04192 0.04422 0.000001000.00000 125 D48 0.02372 0.02994 0.000001000.00000 126 D49 0.00092 0.03609 0.000001000.00000 127 D50 -0.20989 0.10093 0.000001000.00000 128 D51 -0.15000 0.10376 0.000001000.00000 129 D52 -0.01389 0.02820 0.000001000.00000 130 D53 0.04600 0.03103 0.000001000.00000 131 D54 -0.01006 0.06656 0.000001000.00000 132 D55 0.04984 0.06939 0.000001000.00000 133 D56 0.00940 0.02718 0.000001000.00000 134 D57 0.07311 0.03359 0.000001000.00000 135 D58 0.00776 0.02095 0.000001000.00000 136 D59 0.01283 0.01187 0.000001000.00000 137 D60 0.07654 0.01827 0.000001000.00000 138 D61 0.01119 0.00564 0.000001000.00000 139 D62 0.00657 0.00633 0.000001000.00000 140 D63 0.07028 0.01274 0.000001000.00000 141 D64 0.00492 0.00010 0.000001000.00000 142 D65 0.14424 -0.12545 0.000001000.00000 143 D66 0.07289 -0.04890 0.000001000.00000 144 D67 -0.00270 -0.02287 0.000001000.00000 145 D68 0.11359 -0.23662 0.000001000.00000 146 D69 0.07195 -0.02891 0.000001000.00000 147 D70 -0.00364 -0.00288 0.000001000.00000 148 D71 0.11265 -0.21663 0.000001000.00000 149 D72 0.02990 0.03835 0.000001000.00000 150 D73 0.01202 0.02625 0.000001000.00000 151 D74 0.00942 -0.01804 0.000001000.00000 152 D75 -0.14803 -0.00707 0.000001000.00000 153 D76 0.02348 -0.08047 0.000001000.00000 154 D77 0.13591 -0.01306 0.000001000.00000 155 D78 -0.02155 -0.00209 0.000001000.00000 156 D79 0.14996 -0.07550 0.000001000.00000 157 D80 -0.01070 0.22502 0.000001000.00000 158 D81 -0.16816 0.23599 0.000001000.00000 159 D82 0.00335 0.16259 0.000001000.00000 160 D83 0.07914 0.02946 0.000001000.00000 161 D84 0.06337 0.04613 0.000001000.00000 162 D85 0.04019 0.02598 0.000001000.00000 163 D86 0.02443 0.04265 0.000001000.00000 164 D87 -0.14181 0.11155 0.000001000.00000 165 D88 -0.15757 0.12822 0.000001000.00000 166 D89 -0.16716 0.11126 0.000001000.00000 167 D90 0.04410 0.01352 0.000001000.00000 168 D91 -0.04397 -0.03823 0.000001000.00000 169 D92 -0.02091 -0.05535 0.000001000.00000 RFO step: Lambda0=1.089997886D-02 Lambda=-7.82736462D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.02915903 RMS(Int)= 0.00156093 Iteration 2 RMS(Cart)= 0.00242397 RMS(Int)= 0.00026400 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00026400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66513 0.01330 0.00000 -0.02547 -0.02555 2.63958 R2 2.57707 0.00076 0.00000 0.01151 0.01128 2.58836 R3 2.06640 0.00576 0.00000 0.00664 0.00664 2.07304 R4 2.76840 0.03403 0.00000 0.00580 0.00563 2.77403 R5 2.06563 0.00838 0.00000 0.00666 0.00666 2.07229 R6 3.91065 0.05441 0.00000 0.22162 0.22155 4.13220 R7 2.78818 0.02661 0.00000 0.02555 0.02559 2.81377 R8 2.10121 0.01228 0.00000 0.01244 0.01244 2.11365 R9 2.10275 0.01311 0.00000 0.01159 0.01159 2.11434 R10 2.82854 0.02617 0.00000 0.01532 0.01465 2.84319 R11 2.08900 0.01144 0.00000 0.00894 0.00894 2.09794 R12 2.17825 0.02131 0.00000 0.01408 0.01339 2.19164 R13 2.71811 0.01615 0.00000 -0.01696 -0.01706 2.70105 R14 2.07490 0.00799 0.00000 0.00720 0.00720 2.08209 R15 3.28573 0.07079 0.00000 0.09047 0.09121 3.37694 R16 2.06426 0.00597 0.00000 0.00585 0.00585 2.07011 R17 2.40311 0.05625 0.00000 0.13426 0.13475 2.53785 R18 2.74859 0.02560 0.00000 0.01036 0.01038 2.75897 R19 2.65595 0.00500 0.00000 0.00701 0.00715 2.66310 R20 2.35709 -0.04534 0.00000 -0.01459 -0.01459 2.34250 R21 2.79864 0.00696 0.00000 -0.03582 -0.03574 2.76290 R22 2.04224 0.00696 0.00000 -0.00215 -0.00215 2.04009 R23 2.77678 0.03434 0.00000 0.01810 0.01801 2.79479 R24 2.10521 0.02183 0.00000 -0.00169 -0.00130 2.10391 R25 2.63676 0.00329 0.00000 0.00540 0.00548 2.64224 R26 2.35502 -0.04446 0.00000 -0.01274 -0.01274 2.34228 A1 2.07572 -0.00079 0.00000 0.00008 0.00014 2.07587 A2 2.08915 -0.00007 0.00000 0.00446 0.00442 2.09357 A3 2.11616 0.00065 0.00000 -0.00447 -0.00452 2.11164 A4 2.18462 0.00616 0.00000 0.01275 0.01232 2.19694 A5 2.07185 -0.00275 0.00000 0.00312 0.00259 2.07444 A6 1.48756 0.01311 0.00000 -0.01988 -0.01989 1.46767 A7 2.01685 -0.00590 0.00000 -0.00901 -0.00924 2.00761 A8 1.50893 0.00871 0.00000 -0.01124 -0.01110 1.49783 A9 1.86718 -0.00506 0.00000 -0.01085 -0.01079 1.85639 A10 2.02035 -0.01163 0.00000 -0.00457 -0.00479 2.01556 A11 1.89422 0.00536 0.00000 -0.00276 -0.00256 1.89166 A12 1.90965 0.00265 0.00000 0.00267 0.00260 1.91225 A13 1.94093 0.00562 0.00000 0.00112 0.00109 1.94203 A14 1.85763 0.00248 0.00000 0.00794 0.00808 1.86571 A15 1.83132 -0.00397 0.00000 -0.00416 -0.00419 1.82713 A16 1.99912 -0.00580 0.00000 -0.01220 -0.01184 1.98729 A17 1.96094 0.00383 0.00000 0.00437 0.00431 1.96525 A18 1.83147 -0.00079 0.00000 -0.00075 -0.00042 1.83105 A19 1.91359 0.00236 0.00000 0.00769 0.00768 1.92127 A20 1.86903 -0.00248 0.00000 0.00196 0.00122 1.87025 A21 1.88207 0.00290 0.00000 -0.00113 -0.00105 1.88101 A22 2.14586 0.00431 0.00000 0.00506 0.00467 2.15053 A23 2.02527 -0.00641 0.00000 -0.00969 -0.00975 2.01552 A24 1.51984 0.01054 0.00000 0.02526 0.02498 1.54483 A25 2.06118 -0.00417 0.00000 -0.00447 -0.00448 2.05670 A26 1.61254 0.01623 0.00000 0.02387 0.02387 1.63641 A27 1.88711 -0.00811 0.00000 -0.02259 -0.02234 1.86477 A28 2.06733 -0.00225 0.00000 -0.00073 -0.00079 2.06654 A29 2.12117 0.00172 0.00000 -0.00182 -0.00188 2.11929 A30 2.08714 -0.00024 0.00000 0.00035 0.00030 2.08744 A31 1.68285 0.02036 0.00000 0.03259 0.03226 1.71511 A32 1.92558 0.00493 0.00000 -0.00378 -0.00399 1.92159 A33 2.30938 0.00491 0.00000 0.01284 0.01282 2.32220 A34 2.01925 -0.00918 0.00000 -0.00296 -0.00307 2.01618 A35 1.81444 0.01124 0.00000 0.00146 0.00116 1.81559 A36 1.78770 0.00376 0.00000 -0.00016 0.00006 1.78776 A37 1.32605 0.00138 0.00000 -0.04007 -0.03985 1.28620 A38 1.84905 -0.00344 0.00000 0.00583 0.00571 1.85476 A39 2.12293 -0.00330 0.00000 -0.00784 -0.00815 2.11478 A40 2.29610 0.00391 0.00000 0.01016 0.00946 2.30556 A41 2.02606 -0.01674 0.00000 -0.02587 -0.02571 2.00035 A42 1.69651 0.02009 0.00000 0.01153 0.01128 1.70779 A43 1.28450 0.00546 0.00000 0.01279 0.01358 1.29808 A44 1.83385 -0.00283 0.00000 0.00576 0.00581 1.83967 A45 2.17946 0.00011 0.00000 0.01232 0.01206 2.19153 A46 2.24105 0.00000 0.00000 -0.02001 -0.01987 2.22118 A47 1.92627 0.00100 0.00000 -0.00756 -0.00784 1.91843 A48 2.28420 0.00974 0.00000 0.01532 0.01541 2.29961 A49 2.06829 -0.01020 0.00000 -0.00641 -0.00634 2.06195 A50 1.88205 -0.00020 0.00000 -0.00455 -0.00462 1.87743 A51 2.19332 -0.00575 0.00000 -0.03488 -0.03447 2.15884 D1 0.20776 0.01975 0.00000 -0.03350 -0.03354 0.17422 D2 -3.09137 -0.00055 0.00000 0.02008 0.02044 -3.07093 D3 -1.22795 0.00062 0.00000 -0.00295 -0.00257 -1.23052 D4 -3.00349 0.01638 0.00000 -0.03270 -0.03292 -3.03641 D5 -0.01943 -0.00392 0.00000 0.02087 0.02106 0.00163 D6 1.84399 -0.00275 0.00000 -0.00215 -0.00195 1.84204 D7 0.10203 0.00301 0.00000 0.02751 0.02740 0.12943 D8 3.11128 -0.00371 0.00000 0.00832 0.00822 3.11950 D9 -2.96880 0.00647 0.00000 0.02633 0.02640 -2.94239 D10 0.04046 -0.00026 0.00000 0.00714 0.00722 0.04768 D11 -0.23923 -0.02057 0.00000 0.03088 0.03108 -0.20815 D12 1.95688 -0.01737 0.00000 0.02660 0.02681 1.98368 D13 -2.33723 -0.01781 0.00000 0.02161 0.02184 -2.31539 D14 3.05548 -0.00105 0.00000 -0.02210 -0.02195 3.03353 D15 -1.03160 0.00215 0.00000 -0.02638 -0.02623 -1.05782 D16 0.95748 0.00171 0.00000 -0.03137 -0.03119 0.92629 D17 1.18550 0.00087 0.00000 -0.00389 -0.00409 1.18141 D18 -2.90158 0.00407 0.00000 -0.00817 -0.00836 -2.90994 D19 -0.91250 0.00363 0.00000 -0.01316 -0.01333 -0.92583 D20 -0.79942 -0.00452 0.00000 0.00318 0.00352 -0.79591 D21 1.12320 -0.00327 0.00000 0.00990 0.01009 1.13328 D22 -2.88804 0.00035 0.00000 0.01731 0.01756 -2.87048 D23 -2.99421 -0.00770 0.00000 -0.01410 -0.01386 -3.00807 D24 -1.07159 -0.00645 0.00000 -0.00738 -0.00729 -1.07888 D25 1.20037 -0.00282 0.00000 0.00003 0.00018 1.20054 D26 1.27034 -0.00381 0.00000 -0.00034 -0.00015 1.27019 D27 -3.09023 -0.00256 0.00000 0.00638 0.00642 -3.08381 D28 -0.81828 0.00106 0.00000 0.01379 0.01389 -0.80439 D29 -0.02551 0.00114 0.00000 -0.02038 -0.02040 -0.04591 D30 2.17299 0.00284 0.00000 -0.01621 -0.01604 2.15695 D31 -2.06992 0.00778 0.00000 -0.01578 -0.01536 -2.08528 D32 -2.19763 -0.00166 0.00000 -0.01390 -0.01402 -2.21165 D33 0.00087 0.00004 0.00000 -0.00973 -0.00965 -0.00879 D34 2.04115 0.00498 0.00000 -0.00930 -0.00898 2.03217 D35 2.10049 -0.00112 0.00000 -0.01394 -0.01410 2.08639 D36 -1.98420 0.00058 0.00000 -0.00977 -0.00973 -1.99393 D37 0.05608 0.00553 0.00000 -0.00934 -0.00906 0.04702 D38 0.32579 0.01973 0.00000 0.01671 0.01697 0.34275 D39 3.12306 -0.00173 0.00000 -0.01413 -0.01398 3.10909 D40 -1.26176 -0.00627 0.00000 -0.02790 -0.02771 -1.28947 D41 -1.89713 0.01715 0.00000 0.01399 0.01411 -1.88302 D42 0.90015 -0.00430 0.00000 -0.01686 -0.01684 0.88332 D43 2.79851 -0.00884 0.00000 -0.03062 -0.03057 2.76794 D44 2.34859 0.01386 0.00000 0.01021 0.01062 2.35922 D45 -1.13731 -0.00760 0.00000 -0.02064 -0.02032 -1.15763 D46 0.76105 -0.01214 0.00000 -0.03440 -0.03406 0.72699 D47 1.85919 -0.00805 0.00000 0.00635 0.00648 1.86566 D48 -0.27225 0.00037 0.00000 0.01993 0.01984 -0.25241 D49 -2.33040 -0.00259 0.00000 0.01047 0.01073 -2.31967 D50 -0.37598 -0.02378 0.00000 -0.02154 -0.02160 -0.39758 D51 2.89531 -0.01734 0.00000 -0.00256 -0.00262 2.89269 D52 3.11658 -0.00154 0.00000 0.01082 0.01094 3.12752 D53 0.10468 0.00489 0.00000 0.02979 0.02992 0.13460 D54 1.16114 -0.00063 0.00000 0.02411 0.02399 1.18514 D55 -1.85076 0.00580 0.00000 0.04309 0.04298 -1.80778 D56 1.19088 0.00538 0.00000 0.00909 0.00958 1.20046 D57 3.12320 0.00822 0.00000 0.01407 0.01429 3.13749 D58 -0.92619 0.00232 0.00000 -0.01090 -0.01005 -0.93624 D59 -0.95384 0.00143 0.00000 0.00440 0.00418 -0.94966 D60 0.97847 0.00427 0.00000 0.00938 0.00890 0.98737 D61 -3.07092 -0.00163 0.00000 -0.01558 -0.01545 -3.08636 D62 -3.05942 0.00132 0.00000 0.00504 0.00507 -3.05435 D63 -1.12711 0.00416 0.00000 0.01002 0.00979 -1.11732 D64 1.10669 -0.00174 0.00000 -0.01495 -0.01456 1.09214 D65 -0.87077 0.01564 0.00000 0.00875 0.00850 -0.86227 D66 1.84740 0.00540 0.00000 -0.01423 -0.01424 1.83316 D67 -0.02981 -0.00177 0.00000 -0.01665 -0.01677 -0.04657 D68 -3.00558 0.01309 0.00000 -0.06218 -0.06189 -3.06747 D69 -1.56849 0.00704 0.00000 0.01302 0.01304 -1.55546 D70 2.83749 -0.00013 0.00000 0.01060 0.01051 2.84799 D71 -0.13829 0.01474 0.00000 -0.03493 -0.03461 -0.17290 D72 0.09515 0.00397 0.00000 0.03145 0.03151 0.12666 D73 -2.82230 0.00061 0.00000 0.00638 0.00668 -2.81562 D74 -0.08870 0.00227 0.00000 -0.00110 -0.00114 -0.08984 D75 -1.93955 -0.01294 0.00000 -0.00732 -0.00700 -1.94654 D76 1.44002 -0.00190 0.00000 0.00373 0.00425 1.44427 D77 1.80768 0.01481 0.00000 0.00235 0.00203 1.80971 D78 -0.04317 -0.00040 0.00000 -0.00387 -0.00382 -0.04700 D79 -2.94678 0.01064 0.00000 0.00718 0.00742 -2.93936 D80 -1.52284 -0.00323 0.00000 0.05172 0.05166 -1.47119 D81 2.90949 -0.01843 0.00000 0.04550 0.04580 2.95530 D82 0.00588 -0.00740 0.00000 0.05655 0.05705 0.06293 D83 -1.98259 0.01419 0.00000 0.04510 0.04501 -1.93759 D84 1.26370 0.00858 0.00000 0.02996 0.02990 1.29360 D85 0.10376 0.00297 0.00000 0.02333 0.02334 0.12709 D86 -2.93313 -0.00265 0.00000 0.00820 0.00823 -2.92490 D87 2.99598 -0.00860 0.00000 0.01795 0.01785 3.01383 D88 -0.04091 -0.01421 0.00000 0.00282 0.00274 -0.03817 D89 -0.69486 -0.01696 0.00000 -0.03546 -0.03486 -0.72972 D90 2.74144 -0.00292 0.00000 -0.02691 -0.02615 2.71529 D91 -0.12413 -0.00403 0.00000 -0.03327 -0.03317 -0.15731 D92 2.92741 0.00205 0.00000 -0.01876 -0.01889 2.90852 Item Value Threshold Converged? Maximum Force 0.070791 0.000450 NO RMS Force 0.013670 0.000300 NO Maximum Displacement 0.111877 0.001800 NO RMS Displacement 0.030952 0.001200 NO Predicted change in Energy=-2.681268D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.610373 1.069971 0.318856 2 6 0 -0.226618 1.118581 0.134689 3 6 0 0.606505 2.326015 0.188555 4 6 0 -0.135569 3.616908 0.188402 5 6 0 -1.627321 3.461429 0.069304 6 6 0 -2.314028 2.244063 0.368393 7 1 0 0.112745 4.251874 1.064568 8 1 0 0.227889 4.169964 -0.764005 9 1 0 1.284249 2.247711 1.074874 10 1 0 1.294380 2.346231 -0.693637 11 1 0 0.326466 0.177696 0.027976 12 1 0 -2.124289 0.101504 0.356056 13 1 0 -3.402597 2.252835 0.490705 14 1 0 -2.205445 4.398907 0.098685 15 6 0 -1.799159 0.835005 -2.295787 16 6 0 -0.745868 1.760987 -1.889960 17 6 0 -1.399758 3.047226 -1.654070 18 6 0 -2.821796 2.834332 -2.000103 19 8 0 -3.051920 1.479234 -2.256515 20 8 0 -1.784314 -0.270085 -2.857174 21 8 0 -3.757524 3.628888 -2.171608 22 1 0 0.294013 1.472598 -1.920784 23 1 0 -0.879859 4.020901 -1.508488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396804 0.000000 3 C 2.551309 1.467955 0.000000 4 C 2.946006 2.500562 1.488986 0.000000 5 C 2.404503 2.730418 2.508658 1.504553 0.000000 6 C 1.369699 2.382983 2.927212 2.581236 1.429336 7 H 3.694554 3.285934 2.172586 1.110184 2.154804 8 H 3.763210 3.213279 2.109708 1.159764 2.153655 9 H 3.215194 2.107510 1.118494 2.162503 3.310819 10 H 3.330402 2.122895 1.118858 2.106506 3.219019 11 H 2.152235 1.096611 2.172438 3.473815 3.821243 12 H 1.097006 2.164395 3.526152 4.042422 3.408563 13 H 2.154243 3.391183 4.021138 3.553245 2.188580 14 H 3.388864 3.831134 3.494570 2.214488 1.101796 15 C 2.631959 2.908697 3.765938 4.083836 3.538544 16 C 2.470575 2.186667 2.543304 2.852454 2.739923 17 C 2.801131 2.880207 2.817891 2.305952 1.787000 18 C 3.155644 3.773075 4.099008 3.552154 2.470318 19 O 2.979612 3.718906 4.481014 4.364902 3.371649 20 O 3.451546 3.647747 4.661783 5.206016 4.744799 21 O 4.166621 4.907948 5.129581 4.323002 3.096369 22 H 2.967286 2.149734 2.296799 3.038301 3.406967 23 H 3.546947 3.398561 2.821679 1.896474 1.833341 6 7 8 9 10 6 C 0.000000 7 H 3.225708 0.000000 8 H 3.384193 1.834025 0.000000 9 H 3.666978 2.321465 2.862242 0.000000 10 H 3.762839 2.849390 2.113848 1.771282 0.000000 11 H 3.370158 4.209410 4.071260 2.509643 2.481961 12 H 2.150979 4.767796 4.831112 4.091581 4.222316 13 H 1.095454 4.084495 4.293030 4.723114 4.844892 14 H 2.174370 2.515661 2.591865 4.214090 4.134009 15 C 3.057514 5.159686 4.192521 4.781684 3.797457 16 C 2.791531 3.958658 2.831809 3.626088 2.436455 17 C 2.360364 3.336141 2.168407 3.910276 2.944861 18 C 2.493196 4.473608 3.551398 5.163257 4.346033 19 O 2.831888 5.360245 4.497194 5.521872 4.699425 20 O 4.123811 6.279093 5.305125 5.587162 4.583052 21 O 3.233115 5.083299 4.261177 6.153599 5.417688 22 H 3.554908 4.082837 2.935693 3.248897 1.808276 23 H 2.955788 2.767531 1.342974 3.808061 2.862834 11 12 13 14 15 11 H 0.000000 12 H 2.473791 0.000000 13 H 4.292579 2.506079 0.000000 14 H 4.922824 4.305868 2.488468 0.000000 15 C 3.217175 2.770560 3.513658 4.312768 0.000000 16 C 2.708356 3.114244 3.601067 3.611606 1.459987 17 C 3.747444 3.639070 3.040145 2.355488 2.337786 18 C 4.591555 3.675099 2.622898 2.689367 2.265067 19 O 4.280934 3.095830 2.875526 3.845514 1.409250 20 O 3.602775 3.252461 4.493580 5.542016 1.239596 21 O 5.781685 4.636700 3.017848 2.855891 3.414147 22 H 2.339977 3.593338 4.482072 4.346128 2.220027 23 H 4.311168 4.515175 3.672470 2.117327 3.408063 16 17 18 19 20 16 C 0.000000 17 C 1.462062 0.000000 18 C 2.339589 1.478937 0.000000 19 O 2.351940 2.356094 1.398211 0.000000 20 O 2.477726 3.549633 3.383541 2.242261 0.000000 21 O 3.555060 2.482989 1.239484 2.264089 4.423297 22 H 1.079570 2.327971 3.401306 3.362741 2.869357 23 H 2.295798 1.113343 2.328251 3.425999 4.587980 21 22 23 21 O 0.000000 22 H 4.596461 0.000000 23 H 2.978986 2.835809 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.637422 -0.755469 1.413333 2 6 0 1.455497 -1.357284 0.454358 3 6 0 2.374915 -0.659202 -0.452418 4 6 0 2.218168 0.820414 -0.509370 5 6 0 1.089804 1.345934 0.335795 6 6 0 0.509764 0.608268 1.413943 7 1 0 3.158459 1.358695 -0.267266 8 1 0 1.953305 1.050130 -1.614871 9 1 0 3.421830 -0.946241 -0.182961 10 1 0 2.235329 -1.041370 -1.494679 11 1 0 1.504307 -2.451994 0.412119 12 1 0 0.059370 -1.377162 2.108154 13 1 0 -0.136858 1.121086 2.134301 14 1 0 0.969893 2.441183 0.338495 15 6 0 -1.355222 -1.141109 -0.262334 16 6 0 -0.119624 -0.756661 -0.938394 17 6 0 -0.055435 0.702651 -0.875809 18 6 0 -1.308593 1.122926 -0.212319 19 8 0 -2.000745 0.000696 0.252999 20 8 0 -2.026181 -2.183385 -0.253833 21 8 0 -1.845927 2.233217 -0.090480 22 1 0 0.482939 -1.485980 -1.458473 23 1 0 0.654075 1.344628 -1.445013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2915966 0.9460928 0.6947678 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 478.2134098866 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 -0.006859 -0.008355 -0.017443 Ang= -2.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.402572136070E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002307720 -0.007887513 0.028103634 2 6 -0.011430493 -0.010535243 -0.024951716 3 6 0.019271524 -0.003868299 0.025392906 4 6 0.010242973 0.022352623 0.033184551 5 6 0.000082721 -0.025771991 -0.005661103 6 6 -0.004730632 0.011254877 0.033834671 7 1 0.002476550 0.002096394 0.006063345 8 1 0.016114397 0.009402475 0.027623344 9 1 0.002219280 0.001180520 0.007471649 10 1 0.011093195 -0.002184989 -0.001319947 11 1 0.002328449 -0.005739976 0.000703200 12 1 -0.001075018 -0.003310640 0.001949267 13 1 -0.003584084 0.001122874 0.001472451 14 1 -0.002958697 0.003764531 0.004382464 15 6 0.001337505 -0.030282524 -0.043266678 16 6 -0.009671875 0.015270904 0.018677278 17 6 -0.000923307 -0.016441839 -0.008753117 18 6 -0.033558882 0.031433588 -0.035927108 19 8 -0.007900464 -0.000309783 -0.002284091 20 8 -0.004206345 0.023307523 0.023623881 21 8 0.020759386 -0.026847667 0.008367449 22 1 0.005826459 0.004705104 -0.027258284 23 1 -0.014020362 0.007289052 -0.071428046 ------------------------------------------------------------------- Cartesian Forces: Max 0.071428046 RMS 0.018529433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054138206 RMS 0.009864305 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 --- -0.02421 0.00383 0.00988 0.01198 0.01267 Eigenvalues --- 0.01505 0.01815 0.01938 0.02156 0.02525 Eigenvalues --- 0.02777 0.03240 0.03243 0.03494 0.03709 Eigenvalues --- 0.03776 0.04058 0.04308 0.04457 0.04717 Eigenvalues --- 0.04903 0.05175 0.06162 0.06504 0.07151 Eigenvalues --- 0.09086 0.09431 0.10172 0.10637 0.10963 Eigenvalues --- 0.11371 0.11709 0.12972 0.14418 0.14905 Eigenvalues --- 0.16069 0.17964 0.19584 0.21671 0.27199 Eigenvalues --- 0.28696 0.32553 0.34196 0.35703 0.38588 Eigenvalues --- 0.39197 0.39398 0.39737 0.40033 0.40678 Eigenvalues --- 0.40875 0.41345 0.43646 0.44090 0.46371 Eigenvalues --- 0.49202 0.50332 0.51387 0.57354 0.62148 Eigenvalues --- 0.66831 0.68794 0.775821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 D80 D68 1 0.53767 0.23263 0.22106 0.21851 -0.20189 D71 D1 D11 D4 D12 1 -0.19496 -0.19310 0.18662 -0.16875 0.16682 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00182 -0.07508 -0.00969 -0.02421 2 R2 -0.03442 0.05971 -0.00183 0.00383 3 R3 0.02054 0.00372 -0.01219 0.00988 4 R4 0.06774 -0.01483 0.00190 0.01198 5 R5 0.02091 0.00091 0.00521 0.01267 6 R6 0.21621 0.53767 0.01056 0.01505 7 R7 0.09110 0.01697 0.01900 0.01815 8 R8 0.03763 0.00800 -0.00225 0.01938 9 R9 0.03804 0.00352 0.00563 0.02156 10 R10 0.08989 -0.01468 0.01045 0.02525 11 R11 0.03130 0.00597 -0.00248 0.02777 12 R12 0.05079 -0.00092 -0.00619 0.03240 13 R13 0.03370 -0.07384 0.02063 0.03243 14 R14 0.02480 -0.00095 0.00339 0.03494 15 R15 0.16957 0.23263 0.00285 0.03709 16 R16 0.01940 0.00484 0.01017 0.03776 17 R17 0.44188 -0.09803 0.00660 0.04058 18 R18 0.06883 -0.01587 0.00145 0.04308 19 R19 0.02594 0.02669 0.01607 0.04457 20 R20 -0.17886 0.02511 0.00366 0.04717 21 R21 0.00013 -0.11294 -0.01219 0.04903 22 R22 0.00806 -0.01537 -0.00019 0.05175 23 R23 0.07602 0.00013 0.01565 0.06162 24 R24 0.04004 -0.00040 0.01792 0.06504 25 R25 0.01008 0.01326 -0.01179 0.07151 26 R26 -0.20385 0.03168 -0.00204 0.09086 27 A1 -0.01131 0.01373 0.01070 0.09431 28 A2 0.00011 0.01492 -0.00867 0.10172 29 A3 0.00934 -0.02710 0.00937 0.10637 30 A4 0.03365 0.01750 -0.01540 0.10963 31 A5 -0.00977 0.00817 -0.00059 0.11371 32 A6 0.04429 -0.09617 -0.03410 0.11709 33 A7 -0.03050 -0.00794 -0.01043 0.12972 34 A8 0.06346 -0.07383 -0.00230 0.14418 35 A9 -0.03985 0.00275 -0.00418 0.14905 36 A10 -0.04137 0.00010 0.02138 0.16069 37 A11 0.00969 -0.01460 0.02612 0.17964 38 A12 0.02023 0.01445 0.00083 0.19584 39 A13 0.03257 -0.00587 0.02882 0.21671 40 A14 0.00120 0.01139 -0.00939 0.27199 41 A15 -0.02068 -0.00504 -0.02461 0.28696 42 A16 -0.04465 0.01357 0.03051 0.32553 43 A17 0.03996 -0.01272 0.00349 0.34196 44 A18 -0.01275 0.01363 0.01139 0.35703 45 A19 0.02262 -0.01177 0.00754 0.38588 46 A20 -0.00990 0.00777 -0.00042 0.39197 47 A21 0.00239 -0.00930 -0.00742 0.39398 48 A22 -0.00419 0.01792 -0.00234 0.39737 49 A23 -0.03393 -0.00569 -0.00494 0.40033 50 A24 0.11048 -0.02939 -0.01472 0.40678 51 A25 -0.02362 0.02608 -0.00125 0.40875 52 A26 0.10663 -0.02858 0.00086 0.41345 53 A27 -0.05403 -0.04576 0.01403 0.43646 54 A28 -0.01063 0.00742 0.02433 0.44090 55 A29 0.00816 -0.02096 -0.00855 0.46371 56 A30 -0.00587 0.01599 0.00854 0.49202 57 A31 0.08447 0.01512 -0.01515 0.50332 58 A32 -0.01699 -0.01037 -0.00243 0.51387 59 A33 0.06479 -0.00103 0.00226 0.57354 60 A34 -0.04441 0.01245 -0.05047 0.62148 61 A35 0.09912 0.01060 -0.03182 0.66831 62 A36 0.03277 -0.03231 0.04742 0.68794 63 A37 -0.02242 -0.15117 0.02985 0.77582 64 A38 0.00338 0.02087 0.000001000.00000 65 A39 -0.05759 -0.01282 0.000001000.00000 66 A40 0.04055 0.01835 0.000001000.00000 67 A41 -0.09494 0.00075 0.000001000.00000 68 A42 0.16009 -0.01348 0.000001000.00000 69 A43 0.07574 -0.07859 0.000001000.00000 70 A44 0.00361 0.02331 0.000001000.00000 71 A45 -0.02247 0.01965 0.000001000.00000 72 A46 -0.02415 -0.01799 0.000001000.00000 73 A47 -0.01793 -0.01597 0.000001000.00000 74 A48 0.07938 -0.00896 0.000001000.00000 75 A49 -0.05981 0.02359 0.000001000.00000 76 A50 0.01977 -0.01984 0.000001000.00000 77 A51 -0.05892 0.05062 0.000001000.00000 78 D1 0.11530 -0.19310 0.000001000.00000 79 D2 0.03195 0.02440 0.000001000.00000 80 D3 0.01004 -0.02432 0.000001000.00000 81 D4 0.08521 -0.16875 0.000001000.00000 82 D5 0.00187 0.04875 0.000001000.00000 83 D6 -0.02005 0.00003 0.000001000.00000 84 D7 0.05142 0.02974 0.000001000.00000 85 D8 -0.01243 0.04982 0.000001000.00000 86 D9 0.08222 0.00340 0.000001000.00000 87 D10 0.01837 0.02348 0.000001000.00000 88 D11 -0.12140 0.18662 0.000001000.00000 89 D12 -0.10086 0.16682 0.000001000.00000 90 D13 -0.10962 0.16057 0.000001000.00000 91 D14 -0.04176 -0.02436 0.000001000.00000 92 D15 -0.02122 -0.04416 0.000001000.00000 93 D16 -0.02998 -0.05041 0.000001000.00000 94 D17 -0.02542 0.00739 0.000001000.00000 95 D18 -0.00489 -0.01241 0.000001000.00000 96 D19 -0.01365 -0.01866 0.000001000.00000 97 D20 -0.05109 0.02103 0.000001000.00000 98 D21 -0.00338 0.03581 0.000001000.00000 99 D22 0.03158 0.05531 0.000001000.00000 100 D23 -0.06627 -0.02658 0.000001000.00000 101 D24 -0.01856 -0.01180 0.000001000.00000 102 D25 0.01639 0.00770 0.000001000.00000 103 D26 -0.05061 0.00295 0.000001000.00000 104 D27 -0.00290 0.01773 0.000001000.00000 105 D28 0.03206 0.03723 0.000001000.00000 106 D29 -0.02333 -0.02226 0.000001000.00000 107 D30 0.00444 -0.03794 0.000001000.00000 108 D31 0.02002 -0.04736 0.000001000.00000 109 D32 -0.03107 0.00246 0.000001000.00000 110 D33 -0.00329 -0.01321 0.000001000.00000 111 D34 0.01228 -0.02263 0.000001000.00000 112 D35 -0.02361 0.00503 0.000001000.00000 113 D36 0.00417 -0.01065 0.000001000.00000 114 D37 0.01974 -0.02007 0.000001000.00000 115 D38 0.17715 -0.12596 0.000001000.00000 116 D39 -0.01240 -0.00659 0.000001000.00000 117 D40 -0.02255 -0.07282 0.000001000.00000 118 D41 0.13978 -0.10972 0.000001000.00000 119 D42 -0.04977 0.00965 0.000001000.00000 120 D43 -0.05992 -0.05658 0.000001000.00000 121 D44 0.13051 -0.09680 0.000001000.00000 122 D45 -0.05904 0.02257 0.000001000.00000 123 D46 -0.06919 -0.04366 0.000001000.00000 124 D47 -0.03813 0.04183 0.000001000.00000 125 D48 0.02527 0.01507 0.000001000.00000 126 D49 0.00273 0.02963 0.000001000.00000 127 D50 -0.20413 0.13087 0.000001000.00000 128 D51 -0.14274 0.11445 0.000001000.00000 129 D52 -0.00850 0.01526 0.000001000.00000 130 D53 0.05290 -0.00116 0.000001000.00000 131 D54 -0.00223 0.07826 0.000001000.00000 132 D55 0.05916 0.06184 0.000001000.00000 133 D56 0.01548 0.02082 0.000001000.00000 134 D57 0.07593 0.04046 0.000001000.00000 135 D58 0.00873 0.02791 0.000001000.00000 136 D59 0.01161 0.00501 0.000001000.00000 137 D60 0.07206 0.02464 0.000001000.00000 138 D61 0.00486 0.01210 0.000001000.00000 139 D62 0.00917 -0.00021 0.000001000.00000 140 D63 0.06962 0.01943 0.000001000.00000 141 D64 0.00242 0.00688 0.000001000.00000 142 D65 0.14144 -0.13157 0.000001000.00000 143 D66 0.06860 -0.02821 0.000001000.00000 144 D67 -0.00694 -0.00416 0.000001000.00000 145 D68 0.09052 -0.20189 0.000001000.00000 146 D69 0.07719 -0.02127 0.000001000.00000 147 D70 0.00165 0.00278 0.000001000.00000 148 D71 0.09911 -0.19496 0.000001000.00000 149 D72 0.03675 0.00913 0.000001000.00000 150 D73 0.01336 0.00497 0.000001000.00000 151 D74 0.00737 -0.01280 0.000001000.00000 152 D75 -0.14319 -0.01025 0.000001000.00000 153 D76 0.03003 -0.10619 0.000001000.00000 154 D77 0.12945 -0.00666 0.000001000.00000 155 D78 -0.02111 -0.00411 0.000001000.00000 156 D79 0.15211 -0.10005 0.000001000.00000 157 D80 0.00676 0.21851 0.000001000.00000 158 D81 -0.14379 0.22106 0.000001000.00000 159 D82 0.02942 0.12512 0.000001000.00000 160 D83 0.08309 0.00794 0.000001000.00000 161 D84 0.06455 0.02553 0.000001000.00000 162 D85 0.04353 0.01064 0.000001000.00000 163 D86 0.02498 0.02823 0.000001000.00000 164 D87 -0.13318 0.11607 0.000001000.00000 165 D88 -0.15172 0.13366 0.000001000.00000 166 D89 -0.16922 0.12184 0.000001000.00000 167 D90 0.03780 -0.00248 0.000001000.00000 168 D91 -0.04974 -0.00952 0.000001000.00000 169 D92 -0.02626 -0.02595 0.000001000.00000 RFO step: Lambda0=3.399381534D-03 Lambda=-6.15589445D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.02933610 RMS(Int)= 0.00055691 Iteration 2 RMS(Cart)= 0.00045063 RMS(Int)= 0.00031496 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00031496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63958 0.00574 0.00000 -0.02625 -0.02617 2.61341 R2 2.58836 0.00722 0.00000 0.02494 0.02486 2.61322 R3 2.07304 0.00349 0.00000 0.00410 0.00410 2.07714 R4 2.77403 0.02230 0.00000 0.00385 0.00373 2.77777 R5 2.07229 0.00603 0.00000 0.00568 0.00568 2.07797 R6 4.13220 0.04194 0.00000 0.19861 0.19874 4.33094 R7 2.81377 0.01677 0.00000 0.01870 0.01874 2.83252 R8 2.11365 0.00718 0.00000 0.00755 0.00755 2.12119 R9 2.11434 0.00782 0.00000 0.00717 0.00717 2.12150 R10 2.84319 0.01497 0.00000 0.00254 0.00149 2.84468 R11 2.09794 0.00654 0.00000 0.00636 0.00636 2.10430 R12 2.19164 0.01126 0.00000 -0.00117 -0.00216 2.18948 R13 2.70105 0.00485 0.00000 -0.02959 -0.02971 2.67134 R14 2.08209 0.00487 0.00000 0.00407 0.00407 2.08616 R15 3.37694 0.05414 0.00000 0.10229 0.10290 3.47984 R16 2.07011 0.00373 0.00000 0.00443 0.00443 2.07454 R17 2.53785 0.04591 0.00000 0.16099 0.16162 2.69947 R18 2.75897 0.01636 0.00000 0.00930 0.00930 2.76827 R19 2.66310 0.00346 0.00000 0.00967 0.00984 2.67293 R20 2.34250 -0.03153 0.00000 -0.01963 -0.01963 2.32286 R21 2.76290 -0.00112 0.00000 -0.04557 -0.04571 2.71719 R22 2.04009 0.00513 0.00000 -0.00053 -0.00053 2.03956 R23 2.79479 0.02111 0.00000 0.01341 0.01333 2.80811 R24 2.10391 0.01310 0.00000 -0.00664 -0.00604 2.09788 R25 2.64224 0.00039 0.00000 0.00139 0.00149 2.64373 R26 2.34228 -0.03404 0.00000 -0.02530 -0.02530 2.31698 A1 2.07587 -0.00111 0.00000 0.00138 0.00149 2.07736 A2 2.09357 0.00029 0.00000 0.00686 0.00680 2.10038 A3 2.11164 0.00067 0.00000 -0.00826 -0.00832 2.10331 A4 2.19694 0.00338 0.00000 0.00052 0.00034 2.19728 A5 2.07444 -0.00122 0.00000 0.00597 0.00577 2.08021 A6 1.46767 0.00833 0.00000 -0.01772 -0.01783 1.44984 A7 2.00761 -0.00335 0.00000 -0.00416 -0.00410 2.00351 A8 1.49783 0.00633 0.00000 -0.00314 -0.00304 1.49479 A9 1.85639 -0.00270 0.00000 -0.00155 -0.00153 1.85486 A10 2.01556 -0.00783 0.00000 -0.00230 -0.00260 2.01296 A11 1.89166 0.00382 0.00000 -0.00282 -0.00259 1.88907 A12 1.91225 0.00142 0.00000 -0.00048 -0.00052 1.91172 A13 1.94203 0.00384 0.00000 0.00024 0.00022 1.94225 A14 1.86571 0.00170 0.00000 0.00683 0.00702 1.87273 A15 1.82713 -0.00258 0.00000 -0.00127 -0.00132 1.82581 A16 1.98729 -0.00234 0.00000 -0.00283 -0.00240 1.98489 A17 1.96525 0.00242 0.00000 -0.00082 -0.00090 1.96435 A18 1.83105 -0.00169 0.00000 0.00045 0.00093 1.83198 A19 1.92127 0.00055 0.00000 -0.00068 -0.00071 1.92056 A20 1.87025 -0.00153 0.00000 0.00509 0.00412 1.87437 A21 1.88101 0.00256 0.00000 -0.00068 -0.00056 1.88046 A22 2.15053 0.00231 0.00000 -0.00095 -0.00105 2.14948 A23 2.01552 -0.00398 0.00000 -0.00511 -0.00523 2.01029 A24 1.54483 0.00734 0.00000 0.02305 0.02297 1.56780 A25 2.05670 -0.00316 0.00000 0.00018 0.00024 2.05695 A26 1.63641 0.01069 0.00000 0.01367 0.01362 1.65003 A27 1.86477 -0.00497 0.00000 -0.02206 -0.02185 1.84292 A28 2.06654 -0.00152 0.00000 0.00226 0.00215 2.06869 A29 2.11929 0.00109 0.00000 -0.00729 -0.00724 2.11205 A30 2.08744 -0.00021 0.00000 0.00363 0.00366 2.09109 A31 1.71511 0.01584 0.00000 0.03264 0.03222 1.74733 A32 1.92159 0.00250 0.00000 -0.00576 -0.00594 1.91565 A33 2.32220 0.00425 0.00000 0.01676 0.01673 2.33894 A34 2.01618 -0.00624 0.00000 -0.00573 -0.00582 2.01036 A35 1.81559 0.00681 0.00000 -0.00482 -0.00520 1.81039 A36 1.78776 0.00362 0.00000 0.00362 0.00378 1.79154 A37 1.28620 0.00134 0.00000 -0.02496 -0.02483 1.26137 A38 1.85476 -0.00184 0.00000 0.00568 0.00566 1.86042 A39 2.11478 -0.00199 0.00000 -0.00440 -0.00456 2.11022 A40 2.30556 0.00230 0.00000 0.00253 0.00226 2.30782 A41 2.00035 -0.01085 0.00000 -0.01934 -0.01929 1.98105 A42 1.70779 0.01311 0.00000 0.00698 0.00649 1.71428 A43 1.29808 0.00442 0.00000 0.01441 0.01549 1.31357 A44 1.83967 -0.00090 0.00000 0.00973 0.00985 1.84952 A45 2.19153 0.00012 0.00000 0.01179 0.01127 2.20280 A46 2.22118 -0.00133 0.00000 -0.02452 -0.02425 2.19693 A47 1.91843 0.00053 0.00000 -0.00861 -0.00879 1.90964 A48 2.29961 0.00708 0.00000 0.01923 0.01928 2.31889 A49 2.06195 -0.00727 0.00000 -0.00949 -0.00947 2.05249 A50 1.87743 -0.00078 0.00000 -0.00426 -0.00420 1.87323 A51 2.15884 -0.00628 0.00000 -0.03986 -0.03948 2.11937 D1 0.17422 0.01447 0.00000 -0.01461 -0.01455 0.15967 D2 -3.07093 -0.00034 0.00000 0.01388 0.01409 -3.05684 D3 -1.23052 0.00104 0.00000 0.00275 0.00282 -1.22770 D4 -3.03641 0.01199 0.00000 -0.01528 -0.01529 -3.05170 D5 0.00163 -0.00282 0.00000 0.01321 0.01334 0.01497 D6 1.84204 -0.00143 0.00000 0.00208 0.00208 1.84412 D7 0.12943 0.00209 0.00000 0.01620 0.01615 0.14558 D8 3.11950 -0.00279 0.00000 0.00595 0.00595 3.12546 D9 -2.94239 0.00461 0.00000 0.01625 0.01627 -2.92612 D10 0.04768 -0.00027 0.00000 0.00600 0.00608 0.05376 D11 -0.20815 -0.01531 0.00000 0.01102 0.01114 -0.19701 D12 1.98368 -0.01289 0.00000 0.00730 0.00737 1.99106 D13 -2.31539 -0.01316 0.00000 0.00405 0.00416 -2.31123 D14 3.03353 -0.00109 0.00000 -0.01703 -0.01690 3.01663 D15 -1.05782 0.00133 0.00000 -0.02075 -0.02067 -1.07849 D16 0.92629 0.00106 0.00000 -0.02400 -0.02388 0.90241 D17 1.18141 -0.00085 0.00000 -0.01361 -0.01357 1.16784 D18 -2.90994 0.00157 0.00000 -0.01733 -0.01734 -2.92728 D19 -0.92583 0.00130 0.00000 -0.02059 -0.02055 -0.94638 D20 -0.79591 -0.00387 0.00000 -0.00210 -0.00178 -0.79769 D21 1.13328 -0.00235 0.00000 0.00371 0.00394 1.13722 D22 -2.87048 -0.00061 0.00000 0.00466 0.00474 -2.86574 D23 -3.00807 -0.00475 0.00000 -0.00620 -0.00590 -3.01396 D24 -1.07888 -0.00323 0.00000 -0.00038 -0.00018 -1.07906 D25 1.20054 -0.00149 0.00000 0.00057 0.00063 1.20117 D26 1.27019 -0.00294 0.00000 -0.00086 -0.00066 1.26953 D27 -3.08381 -0.00142 0.00000 0.00496 0.00506 -3.07875 D28 -0.80439 0.00032 0.00000 0.00590 0.00587 -0.79852 D29 -0.04591 0.00138 0.00000 -0.00664 -0.00679 -0.05270 D30 2.15695 0.00224 0.00000 -0.01066 -0.01054 2.14641 D31 -2.08528 0.00552 0.00000 -0.01162 -0.01111 -2.09639 D32 -2.21165 -0.00084 0.00000 -0.00119 -0.00139 -2.21304 D33 -0.00879 0.00002 0.00000 -0.00521 -0.00515 -0.01394 D34 2.03217 0.00330 0.00000 -0.00617 -0.00572 2.02645 D35 2.08639 -0.00066 0.00000 -0.00363 -0.00388 2.08251 D36 -1.99393 0.00020 0.00000 -0.00764 -0.00764 -2.00157 D37 0.04702 0.00347 0.00000 -0.00860 -0.00820 0.03882 D38 0.34275 0.01412 0.00000 0.00916 0.00933 0.35209 D39 3.10909 -0.00105 0.00000 -0.00836 -0.00820 3.10089 D40 -1.28947 -0.00349 0.00000 -0.02226 -0.02195 -1.31142 D41 -1.88302 0.01226 0.00000 0.01310 0.01307 -1.86995 D42 0.88332 -0.00292 0.00000 -0.00442 -0.00447 0.87885 D43 2.76794 -0.00536 0.00000 -0.01832 -0.01822 2.74972 D44 2.35922 0.00979 0.00000 0.01138 0.01177 2.37099 D45 -1.15763 -0.00539 0.00000 -0.00614 -0.00576 -1.16340 D46 0.72699 -0.00783 0.00000 -0.02003 -0.01952 0.70748 D47 1.86566 -0.00534 0.00000 0.00321 0.00312 1.86879 D48 -0.25241 -0.00098 0.00000 0.00371 0.00335 -0.24906 D49 -2.31967 -0.00216 0.00000 0.00216 0.00229 -2.31738 D50 -0.39758 -0.01692 0.00000 -0.01425 -0.01421 -0.41179 D51 2.89269 -0.01226 0.00000 -0.00321 -0.00318 2.88951 D52 3.12752 -0.00129 0.00000 0.00472 0.00486 3.13237 D53 0.13460 0.00338 0.00000 0.01575 0.01590 0.15050 D54 1.18514 -0.00096 0.00000 0.02225 0.02216 1.20730 D55 -1.80778 0.00371 0.00000 0.03329 0.03320 -1.77458 D56 1.20046 0.00275 0.00000 0.00077 0.00123 1.20169 D57 3.13749 0.00533 0.00000 0.00946 0.00968 -3.13601 D58 -0.93624 0.00057 0.00000 -0.01825 -0.01730 -0.95354 D59 -0.94966 -0.00014 0.00000 0.00013 0.00010 -0.94956 D60 0.98737 0.00244 0.00000 0.00882 0.00855 0.99592 D61 -3.08636 -0.00232 0.00000 -0.01888 -0.01843 -3.10479 D62 -3.05435 0.00035 0.00000 0.00023 0.00025 -3.05410 D63 -1.11732 0.00293 0.00000 0.00892 0.00870 -1.10862 D64 1.09214 -0.00183 0.00000 -0.01879 -0.01828 1.07386 D65 -0.86227 0.01258 0.00000 0.02492 0.02450 -0.83776 D66 1.83316 0.00483 0.00000 -0.00239 -0.00250 1.83066 D67 -0.04657 -0.00114 0.00000 -0.00653 -0.00664 -0.05321 D68 -3.06747 0.00999 0.00000 -0.03512 -0.03515 -3.10262 D69 -1.55546 0.00652 0.00000 0.02366 0.02371 -1.53175 D70 2.84799 0.00056 0.00000 0.01952 0.01957 2.86756 D71 -0.17290 0.01169 0.00000 -0.00907 -0.00895 -0.18185 D72 0.12666 0.00277 0.00000 0.01619 0.01621 0.14287 D73 -2.81562 0.00000 0.00000 -0.00839 -0.00813 -2.82375 D74 -0.08984 0.00171 0.00000 0.00222 0.00201 -0.08783 D75 -1.94654 -0.00865 0.00000 -0.00328 -0.00282 -1.94936 D76 1.44427 -0.00007 0.00000 0.01258 0.01332 1.45759 D77 1.80971 0.00993 0.00000 0.00022 -0.00032 1.80939 D78 -0.04700 -0.00043 0.00000 -0.00527 -0.00515 -0.05215 D79 -2.93936 0.00815 0.00000 0.01058 0.01098 -2.92838 D80 -1.47119 -0.00340 0.00000 0.03258 0.03211 -1.43907 D81 2.95530 -0.01375 0.00000 0.02709 0.02728 2.98258 D82 0.06293 -0.00517 0.00000 0.04294 0.04342 0.10634 D83 -1.93759 0.00924 0.00000 0.03087 0.03085 -1.90674 D84 1.29360 0.00485 0.00000 0.01582 0.01589 1.30949 D85 0.12709 0.00230 0.00000 0.01563 0.01553 0.14263 D86 -2.92490 -0.00208 0.00000 0.00058 0.00057 -2.92433 D87 3.01383 -0.00620 0.00000 0.00646 0.00619 3.02002 D88 -0.03817 -0.01059 0.00000 -0.00859 -0.00877 -0.04694 D89 -0.72972 -0.01577 0.00000 -0.05594 -0.05480 -0.78453 D90 2.71529 -0.00545 0.00000 -0.04311 -0.04181 2.67348 D91 -0.15731 -0.00283 0.00000 -0.01861 -0.01843 -0.17573 D92 2.90852 0.00165 0.00000 -0.00421 -0.00437 2.90415 Item Value Threshold Converged? Maximum Force 0.054138 0.000450 NO RMS Force 0.009864 0.000300 NO Maximum Displacement 0.129770 0.001800 NO RMS Displacement 0.029372 0.001200 NO Predicted change in Energy=-2.335963D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579920 1.061662 0.346548 2 6 0 -0.208042 1.109200 0.178436 3 6 0 0.624173 2.320059 0.222440 4 6 0 -0.128292 3.616329 0.208666 5 6 0 -1.618795 3.450100 0.078995 6 6 0 -2.292239 2.246220 0.387940 7 1 0 0.109128 4.257251 1.087782 8 1 0 0.242612 4.167506 -0.740566 9 1 0 1.298999 2.250168 1.116701 10 1 0 1.320716 2.329007 -0.657954 11 1 0 0.351132 0.169264 0.064411 12 1 0 -2.102099 0.095016 0.379872 13 1 0 -3.383782 2.246022 0.504970 14 1 0 -2.200209 4.388123 0.106794 15 6 0 -1.822414 0.844855 -2.334697 16 6 0 -0.769615 1.783376 -1.938784 17 6 0 -1.413068 3.048032 -1.706210 18 6 0 -2.845769 2.846228 -2.045046 19 8 0 -3.081381 1.487160 -2.278755 20 8 0 -1.823053 -0.261681 -2.869977 21 8 0 -3.780265 3.621902 -2.213425 22 1 0 0.268786 1.489425 -1.952051 23 1 0 -0.906793 4.027551 -1.577160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382957 0.000000 3 C 2.541061 1.469931 0.000000 4 C 2.941523 2.508580 1.498904 0.000000 5 C 2.403691 2.734945 2.515647 1.505339 0.000000 6 C 1.382855 2.383397 2.922037 2.567490 1.413612 7 H 3.689729 3.292071 2.183301 1.113550 2.157514 8 H 3.761609 3.225042 2.118025 1.158623 2.156662 9 H 3.208404 2.110290 1.122487 2.174416 3.321174 10 H 3.320974 2.127106 1.122651 2.123170 3.231202 11 H 2.145911 1.099616 2.173808 3.483233 3.826840 12 H 1.099176 2.157915 3.522522 4.040405 3.403042 13 H 2.163730 3.388851 4.018583 3.544538 2.178632 14 H 3.392282 3.837342 3.502485 2.213342 1.103948 15 C 2.700904 2.998652 3.834183 4.125507 3.557339 16 C 2.529863 2.291833 2.627083 2.895265 2.751456 17 C 2.861349 2.960245 2.898274 2.374945 1.841450 18 C 3.241415 3.862479 4.178378 3.613440 2.526197 19 O 3.054120 3.799568 4.547618 4.409236 3.398717 20 O 3.486601 3.712196 4.713527 5.233471 4.745047 21 O 4.236721 4.979503 5.198780 4.382176 3.155417 22 H 2.980646 2.216058 2.354711 3.057792 3.395932 23 H 3.598645 3.476657 2.915124 1.991065 1.892946 6 7 8 9 10 6 C 0.000000 7 H 3.209453 0.000000 8 H 3.374957 1.835409 0.000000 9 H 3.664437 2.333455 2.870815 0.000000 10 H 3.762205 2.869436 2.132888 1.776538 0.000000 11 H 3.377251 4.221077 4.079914 2.517127 2.475155 12 H 2.159606 4.766012 4.830966 4.093296 4.217044 13 H 1.097799 4.072485 4.288846 4.722571 4.846811 14 H 2.162235 2.512469 2.595008 4.223177 4.149904 15 C 3.097953 5.204676 4.224405 4.861098 3.859201 16 C 2.818910 4.006538 2.853841 3.719281 2.511518 17 C 2.408591 3.403775 2.219678 3.995088 3.014865 18 C 2.566286 4.531778 3.603546 5.247002 4.421666 19 O 2.882739 5.402437 4.538636 5.594554 4.765937 20 O 4.138083 6.310144 5.330953 5.652451 4.635514 21 O 3.297548 5.140916 4.318627 6.226582 5.487356 22 H 3.550654 4.114236 2.939473 3.325253 1.867121 23 H 2.992360 2.861253 1.428499 3.909155 2.948183 11 12 13 14 15 11 H 0.000000 12 H 2.474544 0.000000 13 H 4.296114 2.507028 0.000000 14 H 4.930507 4.302902 2.479513 0.000000 15 C 3.307029 2.830082 3.530559 4.319531 0.000000 16 C 2.806104 3.162632 3.608302 3.607727 1.464907 17 C 3.812453 3.680598 3.068591 2.387974 2.327347 18 C 4.672913 3.741983 2.674376 2.724812 2.266417 19 O 4.359979 3.156795 2.901111 3.857835 1.414455 20 O 3.677421 3.281252 4.484943 5.533903 1.229206 21 O 5.846168 4.688321 3.072444 2.909826 3.399982 22 H 2.411580 3.606014 4.466614 4.328652 2.221487 23 H 4.377614 4.552314 3.693858 2.153750 3.397319 16 17 18 19 20 16 C 0.000000 17 C 1.437872 0.000000 18 C 2.334815 1.485989 0.000000 19 O 2.355331 2.355291 1.399000 0.000000 20 O 2.481755 3.532228 3.374249 2.234139 0.000000 21 O 3.538307 2.488014 1.226093 2.247183 4.398176 22 H 1.079287 2.306150 3.398531 3.366060 2.878324 23 H 2.277260 1.110148 2.318204 3.416820 4.572573 21 22 23 21 O 0.000000 22 H 4.583731 0.000000 23 H 2.970897 2.822165 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724147 -0.775015 1.401638 2 6 0 1.546845 -1.337585 0.442862 3 6 0 2.427586 -0.602241 -0.475975 4 6 0 2.215638 0.881002 -0.518158 5 6 0 1.076995 1.354919 0.344941 6 6 0 0.551365 0.596927 1.416137 7 1 0 3.140829 1.451602 -0.276433 8 1 0 1.935661 1.112051 -1.618448 9 1 0 3.491071 -0.854742 -0.220591 10 1 0 2.287595 -0.989317 -1.520446 11 1 0 1.623275 -2.432590 0.377457 12 1 0 0.164992 -1.415294 2.098471 13 1 0 -0.105970 1.076449 2.153113 14 1 0 0.924963 2.448195 0.363288 15 6 0 -1.360034 -1.161993 -0.272077 16 6 0 -0.149215 -0.726443 -0.972196 17 6 0 -0.123169 0.709030 -0.893353 18 6 0 -1.376888 1.103210 -0.199829 19 8 0 -2.021112 -0.041182 0.282399 20 8 0 -1.995582 -2.213608 -0.238456 21 8 0 -1.943092 2.180147 -0.048419 22 1 0 0.474805 -1.435683 -1.494151 23 1 0 0.541436 1.385595 -1.470405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2922200 0.9155679 0.6811136 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.8348772958 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 -0.005566 -0.007283 -0.012460 Ang= -1.77 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) = 0.159380518221E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 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 0.006822751 -0.008901703 0.019991080 2 6 -0.008050219 -0.011647089 -0.015744698 3 6 0.014046917 -0.001083092 0.018242015 4 6 0.006884262 0.014228240 0.017977415 5 6 -0.002052768 -0.016863132 0.011693499 6 6 -0.004118676 0.016028758 0.022545379 7 1 0.001273374 0.000338469 0.004117514 8 1 0.011958065 0.006650320 0.026780343 9 1 0.000106007 0.001454207 0.005022297 10 1 0.007107565 -0.002258795 -0.000195574 11 1 0.001399251 -0.003815794 0.000447290 12 1 -0.000706081 -0.001814702 0.001715561 13 1 -0.002153610 0.000461019 0.001097909 14 1 -0.001596335 0.002520508 0.002439143 15 6 -0.000027465 -0.013469638 -0.028404587 16 6 -0.012635702 0.015721764 0.010548682 17 6 0.004742292 -0.017181947 -0.015215664 18 6 -0.012746140 0.012770904 -0.021822364 19 8 -0.003809063 -0.000738389 -0.002655174 20 8 -0.002035745 0.007026216 0.013934144 21 8 0.003463006 -0.007955371 0.004877671 22 1 0.005366915 0.004159540 -0.019181136 23 1 -0.013238600 0.004369710 -0.058210746 ------------------------------------------------------------------- Cartesian Forces: Max 0.058210746 RMS 0.012943082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048411145 RMS 0.007214554 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 --- -0.03677 0.00385 0.01067 0.01202 0.01270 Eigenvalues --- 0.01560 0.01900 0.01942 0.02162 0.02566 Eigenvalues --- 0.02786 0.03204 0.03337 0.03509 0.03715 Eigenvalues --- 0.03750 0.04072 0.04301 0.04505 0.04736 Eigenvalues --- 0.04902 0.05181 0.06157 0.06423 0.07087 Eigenvalues --- 0.09083 0.09402 0.10123 0.10489 0.10748 Eigenvalues --- 0.11352 0.11443 0.12976 0.14388 0.14939 Eigenvalues --- 0.16264 0.17846 0.19553 0.21119 0.27182 Eigenvalues --- 0.28383 0.31845 0.34212 0.35544 0.38556 Eigenvalues --- 0.39196 0.39351 0.39729 0.40041 0.40533 Eigenvalues --- 0.40871 0.41343 0.43572 0.43995 0.46278 Eigenvalues --- 0.49176 0.50344 0.51341 0.57245 0.62435 Eigenvalues --- 0.66907 0.68772 0.771201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 D80 D68 1 0.57063 0.31987 0.20844 0.19974 -0.18909 D1 D71 D11 D4 D12 1 -0.17548 -0.17132 0.16528 -0.15332 0.14465 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00705 -0.08736 0.01053 -0.03677 2 R2 -0.02506 0.07732 -0.00123 0.00385 3 R3 0.01945 0.00353 -0.00604 0.01067 4 R4 0.06310 -0.00982 -0.00086 0.01202 5 R5 0.02048 0.00249 -0.00511 0.01270 6 R6 0.25452 0.57063 0.00412 0.01560 7 R7 0.09097 0.02118 0.01830 0.01900 8 R8 0.03580 0.00706 0.00862 0.01942 9 R9 0.03606 0.00365 0.00732 0.02162 10 R10 0.07871 -0.01964 -0.01073 0.02566 11 R11 0.02984 0.00711 -0.00072 0.02786 12 R12 0.03880 -0.00852 -0.01441 0.03204 13 R13 0.02059 -0.09769 -0.01888 0.03337 14 R14 0.02331 -0.00199 -0.00495 0.03509 15 R15 0.18633 0.31987 -0.00373 0.03715 16 R16 0.01857 0.00596 0.01069 0.03750 17 R17 0.47120 -0.01206 0.00671 0.04072 18 R18 0.06486 -0.00900 -0.00186 0.04301 19 R19 0.03003 0.02353 -0.01649 0.04505 20 R20 -0.16808 0.03571 0.00487 0.04736 21 R21 -0.01876 -0.13026 -0.01395 0.04902 22 R22 0.00706 -0.00990 0.00665 0.05181 23 R23 0.07135 0.00176 0.01916 0.06157 24 R24 0.03548 -0.00845 -0.01599 0.06423 25 R25 0.01179 0.01573 -0.00899 0.07087 26 R26 -0.19247 0.05995 -0.00233 0.09083 27 A1 -0.00949 0.01346 0.01146 0.09402 28 A2 0.00227 0.01966 -0.01151 0.10123 29 A3 0.00552 -0.03168 0.01490 0.10489 30 A4 0.03012 0.00894 -0.01358 0.10748 31 A5 -0.00741 0.01216 0.00605 0.11352 32 A6 0.03514 -0.08795 -0.01811 0.11443 33 A7 -0.02686 -0.00985 -0.00729 0.12976 34 A8 0.05902 -0.06640 -0.00181 0.14388 35 A9 -0.03504 0.00743 0.00186 0.14939 36 A10 -0.04044 0.00009 0.01596 0.16264 37 A11 0.00855 -0.01262 0.02115 0.17846 38 A12 0.01844 0.00939 0.00102 0.19553 39 A13 0.02952 -0.00782 0.02006 0.21119 40 A14 0.00468 0.01343 -0.00755 0.27182 41 A15 -0.01891 -0.00200 -0.01949 0.28383 42 A16 -0.03912 0.01509 -0.02188 0.31845 43 A17 0.03501 -0.01502 0.00170 0.34212 44 A18 -0.00853 0.00963 0.00711 0.35544 45 A19 0.01967 -0.01680 0.00553 0.38556 46 A20 -0.01115 0.01628 -0.00025 0.39196 47 A21 0.00223 -0.00722 -0.00602 0.39351 48 A22 -0.00762 0.01644 -0.00170 0.39729 49 A23 -0.03254 -0.00385 -0.00293 0.40041 50 A24 0.10860 -0.03003 0.01095 0.40533 51 A25 -0.02208 0.02917 -0.00053 0.40871 52 A26 0.10126 -0.02482 0.00100 0.41343 53 A27 -0.05338 -0.05420 -0.01175 0.43572 54 A28 -0.00834 0.01142 0.01328 0.43995 55 A29 0.00439 -0.02960 -0.00659 0.46278 56 A30 -0.00442 0.02048 0.00550 0.49176 57 A31 0.08331 0.03639 -0.00733 0.50344 58 A32 -0.02178 -0.01342 -0.00298 0.51341 59 A33 0.06574 -0.00385 0.00686 0.57245 60 A34 -0.04005 0.01988 -0.02327 0.62435 61 A35 0.09158 0.00793 -0.01576 0.66907 62 A36 0.03338 -0.02252 0.02897 0.68772 63 A37 -0.02619 -0.14263 0.02283 0.77120 64 A38 0.00748 0.02477 0.000001000.00000 65 A39 -0.05465 -0.01254 0.000001000.00000 66 A40 0.03767 0.00591 0.000001000.00000 67 A41 -0.09054 -0.01177 0.000001000.00000 68 A42 0.15143 -0.01411 0.000001000.00000 69 A43 0.08214 -0.07215 0.000001000.00000 70 A44 0.00857 0.02387 0.000001000.00000 71 A45 -0.02045 0.03050 0.000001000.00000 72 A46 -0.03323 -0.02721 0.000001000.00000 73 A47 -0.02238 -0.01543 0.000001000.00000 74 A48 0.07782 -0.01860 0.000001000.00000 75 A49 -0.05411 0.03297 0.000001000.00000 76 A50 0.01942 -0.02167 0.000001000.00000 77 A51 -0.06808 0.03034 0.000001000.00000 78 D1 0.10634 -0.17548 0.000001000.00000 79 D2 0.03415 0.01650 0.000001000.00000 80 D3 0.01302 -0.02271 0.000001000.00000 81 D4 0.07891 -0.15332 0.000001000.00000 82 D5 0.00672 0.03866 0.000001000.00000 83 D6 -0.01442 -0.00055 0.000001000.00000 84 D7 0.05033 0.02672 0.000001000.00000 85 D8 -0.00930 0.04494 0.000001000.00000 86 D9 0.07795 0.00241 0.000001000.00000 87 D10 0.01832 0.02063 0.000001000.00000 88 D11 -0.11099 0.16528 0.000001000.00000 89 D12 -0.09466 0.14465 0.000001000.00000 90 D13 -0.10295 0.14043 0.000001000.00000 91 D14 -0.04218 -0.02012 0.000001000.00000 92 D15 -0.02585 -0.04075 0.000001000.00000 93 D16 -0.03414 -0.04497 0.000001000.00000 94 D17 -0.02919 0.00266 0.000001000.00000 95 D18 -0.01286 -0.01797 0.000001000.00000 96 D19 -0.02115 -0.02219 0.000001000.00000 97 D20 -0.05305 0.01145 0.000001000.00000 98 D21 -0.00286 0.03308 0.000001000.00000 99 D22 0.02851 0.04141 0.000001000.00000 100 D23 -0.06498 -0.02806 0.000001000.00000 101 D24 -0.01478 -0.00642 0.000001000.00000 102 D25 0.01658 0.00190 0.000001000.00000 103 D26 -0.05212 0.00085 0.000001000.00000 104 D27 -0.00192 0.02249 0.000001000.00000 105 D28 0.02944 0.03081 0.000001000.00000 106 D29 -0.02408 -0.01024 0.000001000.00000 107 D30 -0.00005 -0.03343 0.000001000.00000 108 D31 0.01536 -0.04396 0.000001000.00000 109 D32 -0.02842 0.01331 0.000001000.00000 110 D33 -0.00439 -0.00989 0.000001000.00000 111 D34 0.01101 -0.02041 0.000001000.00000 112 D35 -0.02372 0.01213 0.000001000.00000 113 D36 0.00031 -0.01106 0.000001000.00000 114 D37 0.01572 -0.02159 0.000001000.00000 115 D38 0.16836 -0.12501 0.000001000.00000 116 D39 -0.01277 -0.00090 0.000001000.00000 117 D40 -0.02352 -0.07659 0.000001000.00000 118 D41 0.13579 -0.10276 0.000001000.00000 119 D42 -0.04533 0.02135 0.000001000.00000 120 D43 -0.05608 -0.05433 0.000001000.00000 121 D44 0.12891 -0.09438 0.000001000.00000 122 D45 -0.05222 0.02973 0.000001000.00000 123 D46 -0.06297 -0.04595 0.000001000.00000 124 D47 -0.03727 0.03598 0.000001000.00000 125 D48 0.01835 0.00513 0.000001000.00000 126 D49 -0.00002 0.02002 0.000001000.00000 127 D50 -0.19363 0.12563 0.000001000.00000 128 D51 -0.13558 0.11239 0.000001000.00000 129 D52 -0.00593 0.00541 0.000001000.00000 130 D53 0.05212 -0.00783 0.000001000.00000 131 D54 0.00242 0.07511 0.000001000.00000 132 D55 0.06047 0.06187 0.000001000.00000 133 D56 0.01701 0.02174 0.000001000.00000 134 D57 0.07660 0.03767 0.000001000.00000 135 D58 0.00827 0.01322 0.000001000.00000 136 D59 0.00965 0.00923 0.000001000.00000 137 D60 0.06924 0.02516 0.000001000.00000 138 D61 0.00091 0.00071 0.000001000.00000 139 D62 0.00942 0.00118 0.000001000.00000 140 D63 0.06901 0.01711 0.000001000.00000 141 D64 0.00068 -0.00734 0.000001000.00000 142 D65 0.14397 -0.10928 0.000001000.00000 143 D66 0.06958 -0.02502 0.000001000.00000 144 D67 -0.00577 -0.01207 0.000001000.00000 145 D68 0.08373 -0.18909 0.000001000.00000 146 D69 0.08487 -0.00724 0.000001000.00000 147 D70 0.00952 0.00571 0.000001000.00000 148 D71 0.09902 -0.17132 0.000001000.00000 149 D72 0.03448 0.01230 0.000001000.00000 150 D73 0.00789 0.00061 0.000001000.00000 151 D74 0.00646 -0.01258 0.000001000.00000 152 D75 -0.13678 -0.00387 0.000001000.00000 153 D76 0.04002 -0.10270 0.000001000.00000 154 D77 0.12247 -0.00430 0.000001000.00000 155 D78 -0.02077 0.00440 0.000001000.00000 156 D79 0.15603 -0.09443 0.000001000.00000 157 D80 0.01144 0.19974 0.000001000.00000 158 D81 -0.13181 0.20844 0.000001000.00000 159 D82 0.04500 0.10961 0.000001000.00000 160 D83 0.07704 0.01500 0.000001000.00000 161 D84 0.05755 0.03168 0.000001000.00000 162 D85 0.04158 0.00404 0.000001000.00000 163 D86 0.02209 0.02073 0.000001000.00000 164 D87 -0.13196 0.11379 0.000001000.00000 165 D88 -0.15145 0.13047 0.000001000.00000 166 D89 -0.17405 0.09011 0.000001000.00000 167 D90 0.03028 -0.03764 0.000001000.00000 168 D91 -0.04642 -0.00703 0.000001000.00000 169 D92 -0.02410 -0.02295 0.000001000.00000 RFO step: Lambda0=2.802352264D-03 Lambda=-4.93580197D-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)= 0.02851722 RMS(Int)= 0.00385928 Iteration 2 RMS(Cart)= 0.00409109 RMS(Int)= 0.00092251 Iteration 3 RMS(Cart)= 0.00001340 RMS(Int)= 0.00092242 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00092242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61341 0.00096 0.00000 -0.00640 -0.00596 2.60745 R2 2.61322 0.01009 0.00000 0.01358 0.01362 2.62684 R3 2.07714 0.00198 0.00000 0.00194 0.00194 2.07908 R4 2.77777 0.01500 0.00000 0.01005 0.01026 2.78803 R5 2.07797 0.00393 0.00000 0.00507 0.00507 2.08304 R6 4.33094 0.03400 0.00000 0.01458 0.01480 4.34574 R7 2.83252 0.01055 0.00000 0.01206 0.01248 2.84500 R8 2.12119 0.00397 0.00000 0.00274 0.00274 2.12393 R9 2.12150 0.00455 0.00000 0.00434 0.00434 2.12584 R10 2.84468 0.00815 0.00000 -0.00017 -0.00275 2.84193 R11 2.10430 0.00372 0.00000 0.00392 0.00392 2.10823 R12 2.18948 0.00563 0.00000 -0.01122 -0.01342 2.17606 R13 2.67134 -0.00054 0.00000 -0.01546 -0.01582 2.65552 R14 2.08616 0.00304 0.00000 0.00296 0.00296 2.08912 R15 3.47984 0.04841 0.00000 0.05815 0.05901 3.53885 R16 2.07454 0.00226 0.00000 0.00256 0.00256 2.07710 R17 2.69947 0.03735 0.00000 0.25611 0.25749 2.95696 R18 2.76827 0.01167 0.00000 0.01690 0.01685 2.78512 R19 2.67293 0.00181 0.00000 -0.00250 -0.00215 2.67079 R20 2.32286 -0.01239 0.00000 -0.01694 -0.01694 2.30593 R21 2.71719 -0.00424 0.00000 -0.01409 -0.01498 2.70221 R22 2.03956 0.00427 0.00000 0.00764 0.00764 2.04720 R23 2.80811 0.01380 0.00000 0.01213 0.01198 2.82009 R24 2.09788 0.00836 0.00000 -0.01125 -0.00967 2.08821 R25 2.64373 0.00134 0.00000 -0.00189 -0.00164 2.64209 R26 2.31698 -0.00834 0.00000 -0.01266 -0.01266 2.30433 A1 2.07736 -0.00089 0.00000 -0.00338 -0.00342 2.07394 A2 2.10038 0.00046 0.00000 0.00429 0.00426 2.10464 A3 2.10331 0.00033 0.00000 -0.00151 -0.00150 2.10182 A4 2.19728 0.00150 0.00000 -0.01126 -0.01255 2.18473 A5 2.08021 -0.00024 0.00000 0.00746 0.00705 2.08726 A6 1.44984 0.00647 0.00000 0.02116 0.02111 1.47095 A7 2.00351 -0.00189 0.00000 0.00019 0.00037 2.00388 A8 1.49479 0.00402 0.00000 0.02708 0.02773 1.52252 A9 1.85486 -0.00200 0.00000 -0.00259 -0.00286 1.85200 A10 2.01296 -0.00507 0.00000 -0.00207 -0.00353 2.00943 A11 1.88907 0.00286 0.00000 0.00350 0.00418 1.89325 A12 1.91172 0.00032 0.00000 -0.00900 -0.00877 1.90295 A13 1.94225 0.00206 0.00000 -0.00051 -0.00022 1.94203 A14 1.87273 0.00155 0.00000 0.00528 0.00585 1.87858 A15 1.82581 -0.00146 0.00000 0.00303 0.00282 1.82862 A16 1.98489 -0.00047 0.00000 -0.00385 -0.00298 1.98191 A17 1.96435 0.00149 0.00000 0.00155 0.00162 1.96597 A18 1.83198 -0.00194 0.00000 -0.00477 -0.00338 1.82860 A19 1.92056 -0.00077 0.00000 -0.00176 -0.00210 1.91846 A20 1.87437 -0.00041 0.00000 0.00661 0.00427 1.87864 A21 1.88046 0.00213 0.00000 0.00284 0.00310 1.88355 A22 2.14948 0.00114 0.00000 -0.01145 -0.01236 2.13712 A23 2.01029 -0.00235 0.00000 -0.00216 -0.00313 2.00716 A24 1.56780 0.00376 0.00000 0.03310 0.03347 1.60127 A25 2.05695 -0.00205 0.00000 -0.00721 -0.00717 2.04977 A26 1.65003 0.00747 0.00000 0.02541 0.02563 1.67566 A27 1.84292 -0.00292 0.00000 -0.00643 -0.00629 1.83663 A28 2.06869 -0.00106 0.00000 0.00203 0.00119 2.06988 A29 2.11205 0.00035 0.00000 -0.00554 -0.00520 2.10685 A30 2.09109 0.00022 0.00000 0.00085 0.00121 2.09231 A31 1.74733 0.01329 0.00000 0.03520 0.03406 1.78139 A32 1.91565 0.00084 0.00000 -0.00411 -0.00450 1.91115 A33 2.33894 0.00266 0.00000 0.01426 0.01425 2.35318 A34 2.01036 -0.00315 0.00000 -0.00449 -0.00454 2.00582 A35 1.81039 0.00411 0.00000 -0.01297 -0.01357 1.79682 A36 1.79154 0.00335 0.00000 0.02002 0.01987 1.81141 A37 1.26137 0.00060 0.00000 0.03452 0.03543 1.29680 A38 1.86042 -0.00041 0.00000 0.00086 0.00107 1.86149 A39 2.11022 -0.00144 0.00000 0.00340 0.00338 2.11360 A40 2.30782 0.00101 0.00000 -0.00943 -0.01103 2.29679 A41 1.98105 -0.00793 0.00000 -0.02396 -0.02400 1.95705 A42 1.71428 0.00882 0.00000 0.00829 0.00666 1.72094 A43 1.31357 0.00359 0.00000 0.05438 0.05706 1.37063 A44 1.84952 -0.00001 0.00000 0.00137 0.00177 1.85129 A45 2.20280 0.00042 0.00000 0.01011 0.00791 2.21071 A46 2.19693 -0.00191 0.00000 -0.02555 -0.02535 2.17159 A47 1.90964 -0.00027 0.00000 -0.00274 -0.00315 1.90649 A48 2.31889 0.00381 0.00000 0.01498 0.01509 2.33398 A49 2.05249 -0.00335 0.00000 -0.01094 -0.01085 2.04164 A50 1.87323 -0.00046 0.00000 0.00226 0.00240 1.87563 A51 2.11937 -0.00632 0.00000 -0.07676 -0.07751 2.04186 D1 0.15967 0.01015 0.00000 0.06477 0.06479 0.22446 D2 -3.05684 -0.00066 0.00000 0.00293 0.00301 -3.05383 D3 -1.22770 0.00057 0.00000 0.01167 0.01167 -1.21603 D4 -3.05170 0.00862 0.00000 0.05485 0.05473 -2.99696 D5 0.01497 -0.00220 0.00000 -0.00699 -0.00705 0.00793 D6 1.84412 -0.00097 0.00000 0.00175 0.00162 1.84573 D7 0.14558 0.00142 0.00000 0.00428 0.00388 0.14946 D8 3.12546 -0.00202 0.00000 -0.01447 -0.01460 3.11086 D9 -2.92612 0.00295 0.00000 0.01398 0.01369 -2.91243 D10 0.05376 -0.00048 0.00000 -0.00477 -0.00479 0.04897 D11 -0.19701 -0.01112 0.00000 -0.06745 -0.06705 -0.26406 D12 1.99106 -0.00980 0.00000 -0.06681 -0.06656 1.92450 D13 -2.31123 -0.00984 0.00000 -0.06600 -0.06556 -2.37678 D14 3.01663 -0.00077 0.00000 -0.00828 -0.00816 3.00847 D15 -1.07849 0.00055 0.00000 -0.00764 -0.00767 -1.08616 D16 0.90241 0.00050 0.00000 -0.00684 -0.00667 0.89574 D17 1.16784 -0.00031 0.00000 -0.01786 -0.01788 1.14996 D18 -2.92728 0.00101 0.00000 -0.01721 -0.01739 -2.94467 D19 -0.94638 0.00096 0.00000 -0.01641 -0.01639 -0.96277 D20 -0.79769 -0.00401 0.00000 -0.01555 -0.01489 -0.81258 D21 1.13722 -0.00192 0.00000 -0.01199 -0.01155 1.12567 D22 -2.86574 -0.00160 0.00000 -0.02574 -0.02506 -2.89080 D23 -3.01396 -0.00349 0.00000 0.00562 0.00634 -3.00762 D24 -1.07906 -0.00140 0.00000 0.00918 0.00969 -1.06937 D25 1.20117 -0.00109 0.00000 -0.00457 -0.00383 1.19734 D26 1.26953 -0.00257 0.00000 -0.00220 -0.00194 1.26759 D27 -3.07875 -0.00048 0.00000 0.00136 0.00141 -3.07734 D28 -0.79852 -0.00017 0.00000 -0.01239 -0.01211 -0.81063 D29 -0.05270 0.00176 0.00000 0.00654 0.00618 -0.04652 D30 2.14641 0.00157 0.00000 0.00223 0.00220 2.14860 D31 -2.09639 0.00372 0.00000 0.00356 0.00470 -2.09169 D32 -2.21304 0.00015 0.00000 0.00385 0.00347 -2.20957 D33 -0.01394 -0.00004 0.00000 -0.00047 -0.00051 -0.01445 D34 2.02645 0.00211 0.00000 0.00086 0.00199 2.02844 D35 2.08251 -0.00005 0.00000 -0.00248 -0.00309 2.07942 D36 -2.00157 -0.00023 0.00000 -0.00679 -0.00707 -2.00864 D37 0.03882 0.00191 0.00000 -0.00547 -0.00458 0.03424 D38 0.35209 0.00917 0.00000 0.05628 0.05651 0.40860 D39 3.10089 -0.00056 0.00000 -0.00394 -0.00378 3.09711 D40 -1.31142 -0.00230 0.00000 0.00485 0.00526 -1.30616 D41 -1.86995 0.00817 0.00000 0.05871 0.05842 -1.81154 D42 0.87885 -0.00157 0.00000 -0.00151 -0.00188 0.87697 D43 2.74972 -0.00330 0.00000 0.00727 0.00716 2.75688 D44 2.37099 0.00628 0.00000 0.05250 0.05342 2.42441 D45 -1.16340 -0.00346 0.00000 -0.00772 -0.00688 -1.17028 D46 0.70748 -0.00520 0.00000 0.00107 0.00217 0.70964 D47 1.86879 -0.00431 0.00000 -0.01822 -0.02001 1.84878 D48 -0.24906 -0.00253 0.00000 -0.01454 -0.01690 -0.26595 D49 -2.31738 -0.00254 0.00000 -0.01752 -0.01837 -2.33575 D50 -0.41179 -0.01128 0.00000 -0.06537 -0.06525 -0.47705 D51 2.88951 -0.00790 0.00000 -0.04624 -0.04632 2.84320 D52 3.13237 -0.00127 0.00000 -0.00467 -0.00438 3.12799 D53 0.15050 0.00211 0.00000 0.01446 0.01455 0.16505 D54 1.20730 -0.00173 0.00000 -0.01022 -0.01015 1.19715 D55 -1.77458 0.00166 0.00000 0.00891 0.00879 -1.76579 D56 1.20169 0.00164 0.00000 -0.00718 -0.00651 1.19518 D57 -3.13601 0.00366 0.00000 -0.00909 -0.00888 3.13830 D58 -0.95354 -0.00028 0.00000 -0.03777 -0.03497 -0.98851 D59 -0.94956 -0.00022 0.00000 0.00000 -0.00001 -0.94957 D60 0.99592 0.00180 0.00000 -0.00190 -0.00237 0.99355 D61 -3.10479 -0.00214 0.00000 -0.03058 -0.02847 -3.13326 D62 -3.05410 -0.00005 0.00000 -0.00006 -0.00022 -3.05432 D63 -1.10862 0.00197 0.00000 -0.00197 -0.00259 -1.11120 D64 1.07386 -0.00197 0.00000 -0.03064 -0.02869 1.04517 D65 -0.83776 0.00969 0.00000 0.08842 0.08572 -0.75204 D66 1.83066 0.00437 0.00000 0.00958 0.00904 1.83970 D67 -0.05321 -0.00079 0.00000 -0.00770 -0.00786 -0.06107 D68 -3.10262 0.00721 0.00000 0.04316 0.04332 -3.05930 D69 -1.53175 0.00605 0.00000 0.04218 0.04186 -1.48989 D70 2.86756 0.00090 0.00000 0.02490 0.02497 2.89253 D71 -0.18185 0.00889 0.00000 0.07576 0.07614 -0.10570 D72 0.14287 0.00163 0.00000 0.01289 0.01285 0.15572 D73 -2.82375 -0.00042 0.00000 -0.01559 -0.01543 -2.83919 D74 -0.08783 0.00117 0.00000 0.00641 0.00564 -0.08219 D75 -1.94936 -0.00577 0.00000 0.00622 0.00715 -1.94221 D76 1.45759 0.00031 0.00000 0.06444 0.06617 1.52376 D77 1.80939 0.00685 0.00000 0.00030 -0.00110 1.80828 D78 -0.05215 -0.00009 0.00000 0.00011 0.00041 -0.05174 D79 -2.92838 0.00599 0.00000 0.05832 0.05943 -2.86895 D80 -1.43907 -0.00262 0.00000 -0.05758 -0.05856 -1.49763 D81 2.98258 -0.00955 0.00000 -0.05776 -0.05705 2.92553 D82 0.10634 -0.00348 0.00000 0.00045 0.00198 0.10833 D83 -1.90674 0.00627 0.00000 0.03006 0.03027 -1.87647 D84 1.30949 0.00310 0.00000 0.00852 0.00885 1.31834 D85 0.14263 0.00117 0.00000 0.00777 0.00740 0.15003 D86 -2.92433 -0.00201 0.00000 -0.01377 -0.01402 -2.93835 D87 3.02002 -0.00442 0.00000 -0.04318 -0.04353 2.97649 D88 -0.04694 -0.00760 0.00000 -0.06472 -0.06495 -0.11189 D89 -0.78453 -0.01292 0.00000 -0.12263 -0.11874 -0.90327 D90 2.67348 -0.00605 0.00000 -0.05868 -0.05477 2.61872 D91 -0.17573 -0.00149 0.00000 -0.01268 -0.01244 -0.18817 D92 2.90415 0.00146 0.00000 0.00633 0.00613 2.91028 Item Value Threshold Converged? Maximum Force 0.048411 0.000450 NO RMS Force 0.007215 0.000300 NO Maximum Displacement 0.202419 0.001800 NO RMS Displacement 0.030846 0.001200 NO Predicted change in Energy=-2.378780D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.567723 1.062043 0.362380 2 6 0 -0.204038 1.103463 0.156214 3 6 0 0.632918 2.315029 0.247313 4 6 0 -0.123394 3.616750 0.238759 5 6 0 -1.608631 3.447810 0.073811 6 6 0 -2.274467 2.257933 0.413746 7 1 0 0.090469 4.243620 1.136487 8 1 0 0.268856 4.178123 -0.686983 9 1 0 1.286175 2.229005 1.157856 10 1 0 1.349783 2.331681 -0.619482 11 1 0 0.356234 0.162578 0.030132 12 1 0 -2.097845 0.099121 0.409227 13 1 0 -3.365430 2.259984 0.547686 14 1 0 -2.192308 4.386044 0.108470 15 6 0 -1.833753 0.840493 -2.344709 16 6 0 -0.777061 1.793662 -1.961268 17 6 0 -1.419297 3.053172 -1.746994 18 6 0 -2.858763 2.845054 -2.081155 19 8 0 -3.091867 1.481602 -2.284720 20 8 0 -1.847971 -0.274746 -2.839719 21 8 0 -3.802701 3.598652 -2.248481 22 1 0 0.269774 1.520139 -2.015364 23 1 0 -0.929150 4.041563 -1.684275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379803 0.000000 3 C 2.534963 1.475360 0.000000 4 C 2.937328 2.515935 1.505509 0.000000 5 C 2.403504 2.734161 2.517506 1.503887 0.000000 6 C 1.390064 2.384492 2.912705 2.550317 1.405241 7 H 3.670324 3.302765 2.191881 1.115625 2.156278 8 H 3.766184 3.223065 2.115791 1.151520 2.153397 9 H 3.184229 2.119167 1.123936 2.181160 3.322731 10 H 3.329847 2.127107 1.124948 2.135002 3.237069 11 H 2.149659 1.102299 2.181001 3.493546 3.828230 12 H 1.100201 2.158523 3.520445 4.037478 3.400817 13 H 2.168214 3.388981 4.009993 3.528037 2.172978 14 H 3.391691 3.838078 3.505750 2.211152 1.105515 15 C 2.729137 2.996621 3.870052 4.160196 3.563428 16 C 2.561202 2.299665 2.671646 2.931048 2.751229 17 C 2.904495 2.983358 2.955284 2.437252 1.872676 18 C 3.288887 3.884137 4.230192 3.668754 2.563205 19 O 3.083210 3.800092 4.580373 4.442818 3.410078 20 O 3.481233 3.684778 4.731967 5.253088 4.733219 21 O 4.271547 4.995888 5.248942 4.441169 3.198396 22 H 3.039724 2.261386 2.425579 3.103454 3.407194 23 H 3.670710 3.541979 3.025229 2.127855 1.976133 6 7 8 9 10 6 C 0.000000 7 H 3.171472 0.000000 8 H 3.371532 1.833345 0.000000 9 H 3.637679 2.342828 2.870092 0.000000 10 H 3.769376 2.885275 2.140633 1.781438 0.000000 11 H 3.385005 4.236691 4.080011 2.531140 2.472680 12 H 2.166030 4.742837 4.841612 4.067978 4.234231 13 H 1.099156 4.027994 4.290885 4.691556 4.858051 14 H 2.151465 2.507623 2.594861 4.225384 4.158934 15 C 3.132481 5.234752 4.278878 4.891817 3.915987 16 C 2.845780 4.043635 2.898861 3.765023 2.571637 17 C 2.456118 3.465692 2.288886 4.054255 3.075653 18 C 2.628810 4.583358 3.674614 5.296340 4.484629 19 O 2.924474 5.427768 4.595481 5.619359 4.819119 20 O 4.145044 6.323243 5.379895 5.663237 4.684928 21 O 3.349698 5.199112 4.399049 6.275008 5.550401 22 H 3.594173 4.169372 2.971443 3.406595 1.942552 23 H 3.064785 3.006185 1.564755 4.033700 3.041548 11 12 13 14 15 11 H 0.000000 12 H 2.483997 0.000000 13 H 4.303226 2.509038 0.000000 14 H 4.933444 4.298499 2.467642 0.000000 15 C 3.300830 2.864182 3.567483 4.326382 0.000000 16 C 2.812555 3.199248 3.634826 3.606547 1.473824 17 C 3.829650 3.719696 3.111613 2.411812 2.329160 18 C 4.689287 3.784329 2.740405 2.759215 2.266798 19 O 4.357495 3.186955 2.950125 3.869412 1.413319 20 O 3.644972 3.279918 4.494669 5.525699 1.220244 21 O 5.856229 4.713456 3.130781 2.961177 3.390201 22 H 2.456523 3.674719 4.509025 4.334274 2.234997 23 H 4.431470 4.614266 3.753816 2.219948 3.391361 16 17 18 19 20 16 C 0.000000 17 C 1.429946 0.000000 18 C 2.335226 1.492326 0.000000 19 O 2.358036 2.357217 1.398134 0.000000 20 O 2.489345 3.528860 3.366047 2.222624 0.000000 21 O 3.534824 2.495927 1.219396 2.233495 4.378784 22 H 1.083330 2.296775 3.398157 3.372635 2.895862 23 H 2.270003 1.105031 2.304897 3.404597 4.561776 21 22 23 21 O 0.000000 22 H 4.578167 0.000000 23 H 2.961721 2.811515 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760691 -0.783351 1.394315 2 6 0 1.550226 -1.336859 0.407340 3 6 0 2.457332 -0.582324 -0.478393 4 6 0 2.235506 0.906562 -0.502263 5 6 0 1.075084 1.354925 0.342762 6 6 0 0.590223 0.595954 1.421453 7 1 0 3.150929 1.481639 -0.226753 8 1 0 1.982152 1.148098 -1.599292 9 1 0 3.516998 -0.832250 -0.199328 10 1 0 2.341017 -0.961142 -1.531234 11 1 0 1.627322 -2.433212 0.322895 12 1 0 0.214653 -1.426235 2.100704 13 1 0 -0.055061 1.067119 2.176275 14 1 0 0.917610 2.448608 0.377759 15 6 0 -1.362575 -1.169485 -0.276263 16 6 0 -0.161080 -0.707610 -0.994065 17 6 0 -0.159441 0.720101 -0.914165 18 6 0 -1.416065 1.095467 -0.202103 19 8 0 -2.027164 -0.060102 0.293878 20 8 0 -1.972487 -2.224263 -0.209585 21 8 0 -2.000994 2.150495 -0.024049 22 1 0 0.448230 -1.396599 -1.566464 23 1 0 0.441905 1.414649 -1.528233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2930328 0.9001785 0.6740400 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 474.4226531884 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.002935 -0.003316 -0.004917 Ang= -0.76 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) = -0.845443087258E-02 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001969126 -0.004171679 0.016893509 2 6 -0.002913487 -0.007956452 -0.012641831 3 6 0.010349105 -0.002009780 0.012762605 4 6 0.004446921 0.008945695 0.006753036 5 6 0.000505710 -0.008026641 0.012699163 6 6 -0.004373980 0.006141380 0.015514384 7 1 0.000914825 -0.000855416 0.002947910 8 1 0.006803080 0.005768025 0.022154246 9 1 -0.001239526 0.001149106 0.003642704 10 1 0.004704789 -0.001839708 0.000490033 11 1 0.000086463 -0.001752567 -0.000548346 12 1 -0.000399802 -0.000858363 0.001409474 13 1 -0.001258594 0.000056057 0.001037228 14 1 -0.000430341 0.001917408 0.000282025 15 6 0.002954296 0.002848194 -0.015691957 16 6 -0.009948482 0.008959474 0.007927513 17 6 0.003454135 -0.012211500 -0.008945360 18 6 -0.000476738 0.004155714 -0.012501949 19 8 -0.003486496 -0.001094294 -0.003382338 20 8 0.000220471 -0.008160885 0.005546771 21 8 -0.005056882 0.002563551 0.002733462 22 1 0.002378257 0.004485940 -0.014602268 23 1 -0.009202849 0.001946742 -0.044480016 ------------------------------------------------------------------- Cartesian Forces: Max 0.044480016 RMS 0.008931625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035397965 RMS 0.005081164 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 --- -0.03283 0.00386 0.01090 0.01203 0.01286 Eigenvalues --- 0.01567 0.01864 0.01941 0.02143 0.02562 Eigenvalues --- 0.02787 0.03233 0.03457 0.03545 0.03714 Eigenvalues --- 0.03760 0.04081 0.04305 0.04529 0.04755 Eigenvalues --- 0.04896 0.05240 0.06158 0.06404 0.07105 Eigenvalues --- 0.09088 0.09329 0.10061 0.10439 0.10626 Eigenvalues --- 0.11309 0.11345 0.12988 0.14406 0.15016 Eigenvalues --- 0.16227 0.17707 0.19627 0.20940 0.27209 Eigenvalues --- 0.28296 0.31658 0.34272 0.35505 0.38577 Eigenvalues --- 0.39196 0.39359 0.39751 0.40070 0.40518 Eigenvalues --- 0.40875 0.41345 0.43583 0.44079 0.46290 Eigenvalues --- 0.49218 0.50379 0.51402 0.57129 0.62414 Eigenvalues --- 0.66955 0.68780 0.768851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 D68 D80 1 0.57470 0.31536 0.21703 -0.20075 0.19841 D1 D71 D11 D4 A37 1 -0.17656 -0.17293 0.16651 -0.15131 -0.14703 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00432 -0.09358 0.00881 -0.03283 2 R2 -0.02027 0.08162 0.00237 0.00386 3 R3 0.01625 0.00339 -0.00310 0.01090 4 R4 0.06018 -0.01282 0.00018 0.01203 5 R5 0.01823 0.00310 -0.00354 0.01286 6 R6 0.20094 0.57470 0.00329 0.01567 7 R7 0.08546 0.01723 0.02137 0.01864 8 R8 0.02996 0.00677 0.00525 0.01941 9 R9 0.03068 0.00270 0.00516 0.02143 10 R10 0.06166 -0.02339 -0.00934 0.02562 11 R11 0.02549 0.00757 -0.00211 0.02787 12 R12 0.02070 -0.01376 -0.00863 0.03233 13 R13 0.01489 -0.10459 0.01298 0.03457 14 R14 0.01991 -0.00235 0.01170 0.03545 15 R15 0.16658 0.31536 -0.00422 0.03714 16 R16 0.01572 0.00615 0.01170 0.03760 17 R17 0.49946 0.04421 0.00660 0.04081 18 R18 0.05992 -0.00614 -0.00255 0.04305 19 R19 0.02919 0.01851 0.01661 0.04529 20 R20 -0.14813 0.02452 0.00531 0.04755 21 R21 -0.02569 -0.12871 -0.01166 0.04896 22 R22 0.00818 -0.00949 0.00331 0.05240 23 R23 0.06169 0.00504 0.01434 0.06158 24 R24 0.03055 -0.01426 -0.01097 0.06404 25 R25 0.01199 0.01083 0.00682 0.07105 26 R26 -0.16748 0.05140 -0.00192 0.09088 27 A1 -0.00965 0.01341 0.00925 0.09329 28 A2 0.00300 0.02301 -0.00902 0.10061 29 A3 0.00484 -0.03454 -0.00914 0.10439 30 A4 0.01532 0.01251 -0.00753 0.10626 31 A5 -0.00515 0.01706 0.00861 0.11309 32 A6 0.03983 -0.09230 -0.00330 0.11345 33 A7 -0.02000 -0.00881 -0.00404 0.12988 34 A8 0.06380 -0.06754 -0.00092 0.14406 35 A9 -0.02949 0.00997 0.00149 0.15016 36 A10 -0.04006 0.00466 0.00982 0.16227 37 A11 0.00961 -0.01488 0.01284 0.17707 38 A12 0.01433 0.00655 0.00066 0.19627 39 A13 0.02555 -0.01246 0.01219 0.20940 40 A14 0.00765 0.01600 -0.00444 0.27209 41 A15 -0.01509 0.00058 -0.01257 0.28296 42 A16 -0.03285 0.01677 -0.01409 0.31658 43 A17 0.02983 -0.01749 -0.00009 0.34272 44 A18 -0.00303 0.01095 0.00307 0.35505 45 A19 0.01536 -0.01939 0.00401 0.38577 46 A20 -0.01385 0.02224 -0.00014 0.39196 47 A21 0.00295 -0.01072 -0.00416 0.39359 48 A22 -0.01806 0.01685 -0.00126 0.39751 49 A23 -0.03102 -0.00116 -0.00085 0.40070 50 A24 0.10582 -0.02819 -0.00593 0.40518 51 A25 -0.02286 0.03106 -0.00161 0.40875 52 A26 0.09498 -0.02512 0.00094 0.41345 53 A27 -0.04329 -0.05288 -0.00474 0.43583 54 A28 -0.00830 0.01619 0.00595 0.44079 55 A29 0.00285 -0.03551 -0.00591 0.46290 56 A30 -0.00300 0.02143 0.00052 0.49218 57 A31 0.07304 0.03241 -0.00380 0.50379 58 A32 -0.02589 -0.01353 -0.00433 0.51402 59 A33 0.06167 0.00271 0.01388 0.57129 60 A34 -0.03209 0.01455 -0.01037 0.62414 61 A35 0.08351 0.00136 -0.00257 0.66955 62 A36 0.03547 -0.02000 0.01304 0.68780 63 A37 -0.00742 -0.14703 0.01867 0.76885 64 A38 0.01022 0.02472 0.000001000.00000 65 A39 -0.05445 -0.00679 0.000001000.00000 66 A40 0.02654 0.01137 0.000001000.00000 67 A41 -0.08113 -0.01191 0.000001000.00000 68 A42 0.13905 -0.02066 0.000001000.00000 69 A43 0.09915 -0.06056 0.000001000.00000 70 A44 0.01117 0.02028 0.000001000.00000 71 A45 -0.02348 0.04252 0.000001000.00000 72 A46 -0.04592 -0.03220 0.000001000.00000 73 A47 -0.02425 -0.01347 0.000001000.00000 74 A48 0.06930 -0.01438 0.000001000.00000 75 A49 -0.04422 0.02717 0.000001000.00000 76 A50 0.02190 -0.02053 0.000001000.00000 77 A51 -0.08413 0.01526 0.000001000.00000 78 D1 0.12238 -0.17656 0.000001000.00000 79 D2 0.02935 0.01578 0.000001000.00000 80 D3 0.01749 -0.02367 0.000001000.00000 81 D4 0.09675 -0.15131 0.000001000.00000 82 D5 0.00372 0.04104 0.000001000.00000 83 D6 -0.00814 0.00158 0.000001000.00000 84 D7 0.04120 0.03088 0.000001000.00000 85 D8 -0.01242 0.04656 0.000001000.00000 86 D9 0.06687 0.00296 0.000001000.00000 87 D10 0.01325 0.01864 0.000001000.00000 88 D11 -0.12356 0.16651 0.000001000.00000 89 D12 -0.11152 0.14129 0.000001000.00000 90 D13 -0.11688 0.13758 0.000001000.00000 91 D14 -0.03534 -0.01943 0.000001000.00000 92 D15 -0.02329 -0.04465 0.000001000.00000 93 D16 -0.02866 -0.04836 0.000001000.00000 94 D17 -0.03087 0.00192 0.000001000.00000 95 D18 -0.01882 -0.02331 0.000001000.00000 96 D19 -0.02418 -0.02702 0.000001000.00000 97 D20 -0.05981 0.01439 0.000001000.00000 98 D21 -0.00728 0.03486 0.000001000.00000 99 D22 0.01403 0.03745 0.000001000.00000 100 D23 -0.05999 -0.02114 0.000001000.00000 101 D24 -0.00746 -0.00066 0.000001000.00000 102 D25 0.01385 0.00193 0.000001000.00000 103 D26 -0.05560 0.00725 0.000001000.00000 104 D27 -0.00308 0.02773 0.000001000.00000 105 D28 0.01823 0.03032 0.000001000.00000 106 D29 -0.01991 -0.01338 0.000001000.00000 107 D30 -0.00108 -0.04070 0.000001000.00000 108 D31 0.01581 -0.05583 0.000001000.00000 109 D32 -0.02262 0.01344 0.000001000.00000 110 D33 -0.00379 -0.01389 0.000001000.00000 111 D34 0.01310 -0.02901 0.000001000.00000 112 D35 -0.02234 0.01015 0.000001000.00000 113 D36 -0.00352 -0.01717 0.000001000.00000 114 D37 0.01338 -0.03230 0.000001000.00000 115 D38 0.16725 -0.11987 0.000001000.00000 116 D39 -0.01094 -0.00036 0.000001000.00000 117 D40 -0.01213 -0.07378 0.000001000.00000 118 D41 0.14032 -0.09359 0.000001000.00000 119 D42 -0.03787 0.02592 0.000001000.00000 120 D43 -0.03905 -0.04750 0.000001000.00000 121 D44 0.13635 -0.08294 0.000001000.00000 122 D45 -0.04185 0.03657 0.000001000.00000 123 D46 -0.04303 -0.03685 0.000001000.00000 124 D47 -0.04793 0.03811 0.000001000.00000 125 D48 -0.00120 0.00168 0.000001000.00000 126 D49 -0.01343 0.01830 0.000001000.00000 127 D50 -0.19116 0.12010 0.000001000.00000 128 D51 -0.13862 0.11060 0.000001000.00000 129 D52 -0.00695 0.00576 0.000001000.00000 130 D53 0.04558 -0.00374 0.000001000.00000 131 D54 -0.00581 0.07290 0.000001000.00000 132 D55 0.04673 0.06340 0.000001000.00000 133 D56 0.01506 0.02257 0.000001000.00000 134 D57 0.07050 0.03135 0.000001000.00000 135 D58 0.00835 -0.00143 0.000001000.00000 136 D59 0.00806 0.01225 0.000001000.00000 137 D60 0.06350 0.02102 0.000001000.00000 138 D61 0.00135 -0.01175 0.000001000.00000 139 D62 0.00893 0.00336 0.000001000.00000 140 D63 0.06437 0.01214 0.000001000.00000 141 D64 0.00222 -0.02064 0.000001000.00000 142 D65 0.15717 -0.09039 0.000001000.00000 143 D66 0.07355 -0.02810 0.000001000.00000 144 D67 -0.00196 -0.01518 0.000001000.00000 145 D68 0.10594 -0.20075 0.000001000.00000 146 D69 0.09384 -0.00027 0.000001000.00000 147 D70 0.01833 0.01264 0.000001000.00000 148 D71 0.12623 -0.17293 0.000001000.00000 149 D72 0.02463 0.01553 0.000001000.00000 150 D73 -0.00239 -0.00547 0.000001000.00000 151 D74 0.00552 -0.01481 0.000001000.00000 152 D75 -0.12713 0.00382 0.000001000.00000 153 D76 0.06461 -0.08536 0.000001000.00000 154 D77 0.11537 -0.01240 0.000001000.00000 155 D78 -0.01727 0.00623 0.000001000.00000 156 D79 0.17446 -0.08295 0.000001000.00000 157 D80 -0.01793 0.19841 0.000001000.00000 158 D81 -0.15057 0.21703 0.000001000.00000 159 D82 0.04116 0.12786 0.000001000.00000 160 D83 0.06129 0.01916 0.000001000.00000 161 D84 0.04305 0.03502 0.000001000.00000 162 D85 0.03158 0.00435 0.000001000.00000 163 D86 0.01334 0.02021 0.000001000.00000 164 D87 -0.14974 0.10832 0.000001000.00000 165 D88 -0.16797 0.12418 0.000001000.00000 166 D89 -0.18350 0.06492 0.000001000.00000 167 D90 0.03063 -0.05229 0.000001000.00000 168 D91 -0.03438 -0.00943 0.000001000.00000 169 D92 -0.01577 -0.02348 0.000001000.00000 RFO step: Lambda0=2.215721601D-03 Lambda=-3.63531678D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.03089674 RMS(Int)= 0.00348517 Iteration 2 RMS(Cart)= 0.00368779 RMS(Int)= 0.00091644 Iteration 3 RMS(Cart)= 0.00001014 RMS(Int)= 0.00091639 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00091639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60745 0.00342 0.00000 0.00410 0.00457 2.61202 R2 2.62684 0.00474 0.00000 0.00436 0.00456 2.63140 R3 2.07908 0.00100 0.00000 0.00153 0.00153 2.08060 R4 2.78803 0.00900 0.00000 0.00990 0.01018 2.79820 R5 2.08304 0.00160 0.00000 0.00123 0.00123 2.08427 R6 4.34574 0.02385 0.00000 0.00853 0.00859 4.35433 R7 2.84500 0.00662 0.00000 0.01413 0.01466 2.85966 R8 2.12393 0.00214 0.00000 0.00165 0.00165 2.12558 R9 2.12584 0.00259 0.00000 0.00352 0.00352 2.12936 R10 2.84193 0.00388 0.00000 -0.00709 -0.00954 2.83239 R11 2.10823 0.00207 0.00000 0.00392 0.00392 2.11215 R12 2.17606 0.00175 0.00000 -0.02034 -0.02206 2.15400 R13 2.65552 0.00372 0.00000 -0.00109 -0.00132 2.65420 R14 2.08912 0.00186 0.00000 0.00223 0.00223 2.09135 R15 3.53885 0.03540 0.00000 0.06396 0.06446 3.60330 R16 2.07710 0.00138 0.00000 0.00177 0.00177 2.07887 R17 2.95696 0.02690 0.00000 0.25060 0.25198 3.20894 R18 2.78512 0.00520 0.00000 0.00679 0.00676 2.79188 R19 2.67079 0.00366 0.00000 0.00720 0.00744 2.67822 R20 2.30593 0.00521 0.00000 0.01425 0.01425 2.32018 R21 2.70221 -0.00304 0.00000 -0.01640 -0.01741 2.68480 R22 2.04720 0.00189 0.00000 0.00505 0.00505 2.05225 R23 2.82009 0.00759 0.00000 0.00541 0.00531 2.82540 R24 2.08821 0.00562 0.00000 -0.00517 -0.00386 2.08435 R25 2.64209 0.00357 0.00000 0.00902 0.00916 2.65126 R26 2.30433 0.00512 0.00000 0.01273 0.01273 2.31705 A1 2.07394 -0.00034 0.00000 0.00013 -0.00010 2.07384 A2 2.10464 0.00034 0.00000 -0.00011 -0.00011 2.10453 A3 2.10182 -0.00009 0.00000 -0.00139 -0.00134 2.10047 A4 2.18473 0.00031 0.00000 -0.01589 -0.01754 2.16719 A5 2.08726 0.00010 0.00000 0.00683 0.00655 2.09381 A6 1.47095 0.00565 0.00000 0.03000 0.03022 1.50118 A7 2.00388 -0.00125 0.00000 0.00224 0.00255 2.00643 A8 1.52252 0.00226 0.00000 0.02819 0.02887 1.55139 A9 1.85200 -0.00183 0.00000 -0.01192 -0.01227 1.83973 A10 2.00943 -0.00318 0.00000 -0.00652 -0.00803 2.00141 A11 1.89325 0.00175 0.00000 0.00424 0.00506 1.89830 A12 1.90295 0.00011 0.00000 -0.00582 -0.00569 1.89726 A13 1.94203 0.00124 0.00000 0.00139 0.00159 1.94362 A14 1.87858 0.00099 0.00000 0.00388 0.00455 1.88314 A15 1.82862 -0.00073 0.00000 0.00351 0.00328 1.83190 A16 1.98191 0.00016 0.00000 -0.00017 0.00053 1.98244 A17 1.96597 0.00061 0.00000 -0.00308 -0.00301 1.96296 A18 1.82860 -0.00088 0.00000 0.00273 0.00419 1.83279 A19 1.91846 -0.00094 0.00000 -0.00385 -0.00415 1.91431 A20 1.87864 -0.00016 0.00000 0.00270 0.00042 1.87905 A21 1.88355 0.00127 0.00000 0.00254 0.00279 1.88634 A22 2.13712 0.00029 0.00000 -0.01260 -0.01342 2.12371 A23 2.00716 -0.00169 0.00000 -0.00484 -0.00565 2.00151 A24 1.60127 0.00164 0.00000 0.02969 0.02979 1.63106 A25 2.04977 -0.00106 0.00000 -0.00382 -0.00368 2.04609 A26 1.67566 0.00575 0.00000 0.02736 0.02776 1.70342 A27 1.83663 -0.00204 0.00000 -0.01122 -0.01103 1.82560 A28 2.06988 -0.00144 0.00000 -0.00346 -0.00433 2.06555 A29 2.10685 0.00019 0.00000 -0.00120 -0.00083 2.10602 A30 2.09231 0.00089 0.00000 0.00196 0.00237 2.09467 A31 1.78139 0.00972 0.00000 0.03687 0.03549 1.81688 A32 1.91115 -0.00005 0.00000 -0.00508 -0.00539 1.90576 A33 2.35318 0.00008 0.00000 -0.00481 -0.00489 2.34829 A34 2.00582 0.00019 0.00000 0.01466 0.01465 2.02047 A35 1.79682 0.00227 0.00000 -0.01123 -0.01167 1.78515 A36 1.81141 0.00228 0.00000 0.01984 0.01943 1.83084 A37 1.29680 0.00101 0.00000 0.04210 0.04333 1.34013 A38 1.86149 0.00080 0.00000 0.00427 0.00448 1.86597 A39 2.11360 -0.00161 0.00000 0.00346 0.00311 2.11671 A40 2.29679 -0.00014 0.00000 -0.01737 -0.01929 2.27750 A41 1.95705 -0.00542 0.00000 -0.02288 -0.02268 1.93437 A42 1.72094 0.00549 0.00000 0.01204 0.01063 1.73157 A43 1.37063 0.00350 0.00000 0.06187 0.06417 1.43480 A44 1.85129 0.00081 0.00000 0.00528 0.00559 1.85689 A45 2.21071 -0.00013 0.00000 -0.00057 -0.00298 2.20773 A46 2.17159 -0.00213 0.00000 -0.02564 -0.02589 2.14570 A47 1.90649 -0.00110 0.00000 -0.00569 -0.00599 1.90050 A48 2.33398 0.00114 0.00000 0.00084 0.00095 2.33493 A49 2.04164 0.00004 0.00000 0.00540 0.00552 2.04716 A50 1.87563 -0.00058 0.00000 -0.00027 -0.00021 1.87542 A51 2.04186 -0.00562 0.00000 -0.07920 -0.08006 1.96180 D1 0.22446 0.00762 0.00000 0.07769 0.07755 0.30201 D2 -3.05383 -0.00028 0.00000 0.01451 0.01462 -3.03921 D3 -1.21603 0.00080 0.00000 0.01798 0.01815 -1.19788 D4 -2.99696 0.00622 0.00000 0.05810 0.05780 -2.93916 D5 0.00793 -0.00167 0.00000 -0.00508 -0.00512 0.00280 D6 1.84573 -0.00060 0.00000 -0.00161 -0.00160 1.84413 D7 0.14946 0.00046 0.00000 -0.00446 -0.00491 0.14455 D8 3.11086 -0.00170 0.00000 -0.02123 -0.02139 3.08947 D9 -2.91243 0.00183 0.00000 0.01504 0.01473 -2.89770 D10 0.04897 -0.00032 0.00000 -0.00173 -0.00175 0.04722 D11 -0.26406 -0.00840 0.00000 -0.08023 -0.07962 -0.34368 D12 1.92450 -0.00770 0.00000 -0.07976 -0.07938 1.84512 D13 -2.37678 -0.00759 0.00000 -0.07642 -0.07583 -2.45262 D14 3.00847 -0.00092 0.00000 -0.02012 -0.01991 2.98856 D15 -1.08616 -0.00022 0.00000 -0.01966 -0.01967 -1.10583 D16 0.89574 -0.00011 0.00000 -0.01631 -0.01612 0.87962 D17 1.14996 0.00015 0.00000 -0.02033 -0.02026 1.12970 D18 -2.94467 0.00085 0.00000 -0.01987 -0.02002 -2.96469 D19 -0.96277 0.00096 0.00000 -0.01652 -0.01648 -0.97924 D20 -0.81258 -0.00409 0.00000 -0.02686 -0.02626 -0.83884 D21 1.12567 -0.00164 0.00000 -0.01941 -0.01901 1.10666 D22 -2.89080 -0.00207 0.00000 -0.03714 -0.03632 -2.92711 D23 -3.00762 -0.00330 0.00000 -0.00234 -0.00183 -3.00945 D24 -1.06937 -0.00086 0.00000 0.00511 0.00542 -1.06395 D25 1.19734 -0.00129 0.00000 -0.01262 -0.01188 1.18546 D26 1.26759 -0.00252 0.00000 -0.01205 -0.01186 1.25573 D27 -3.07734 -0.00007 0.00000 -0.00461 -0.00461 -3.08195 D28 -0.81063 -0.00050 0.00000 -0.02233 -0.02191 -0.83254 D29 -0.04652 0.00159 0.00000 0.01425 0.01406 -0.03246 D30 2.14860 0.00095 0.00000 0.00625 0.00631 2.15492 D31 -2.09169 0.00225 0.00000 0.00936 0.01064 -2.08105 D32 -2.20957 0.00070 0.00000 0.01246 0.01219 -2.19737 D33 -0.01445 0.00006 0.00000 0.00446 0.00445 -0.01000 D34 2.02844 0.00135 0.00000 0.00758 0.00878 2.03722 D35 2.07942 0.00035 0.00000 0.00532 0.00481 2.08423 D36 -2.00864 -0.00029 0.00000 -0.00267 -0.00293 -2.01158 D37 0.03424 0.00101 0.00000 0.00044 0.00139 0.03564 D38 0.40860 0.00606 0.00000 0.05248 0.05265 0.46125 D39 3.09711 -0.00012 0.00000 0.00082 0.00103 3.09813 D40 -1.30616 -0.00189 0.00000 0.00222 0.00249 -1.30367 D41 -1.81154 0.00589 0.00000 0.05992 0.05967 -1.75187 D42 0.87697 -0.00029 0.00000 0.00826 0.00805 0.88501 D43 2.75688 -0.00206 0.00000 0.00966 0.00951 2.76639 D44 2.42441 0.00498 0.00000 0.05744 0.05836 2.48276 D45 -1.17028 -0.00120 0.00000 0.00578 0.00673 -1.16354 D46 0.70964 -0.00297 0.00000 0.00718 0.00820 0.71784 D47 1.84878 -0.00325 0.00000 -0.02282 -0.02449 1.82429 D48 -0.26595 -0.00289 0.00000 -0.02542 -0.02755 -0.29351 D49 -2.33575 -0.00238 0.00000 -0.02370 -0.02438 -2.36013 D50 -0.47705 -0.00746 0.00000 -0.06092 -0.06072 -0.53777 D51 2.84320 -0.00525 0.00000 -0.04397 -0.04402 2.79918 D52 3.12799 -0.00100 0.00000 -0.00775 -0.00729 3.12070 D53 0.16505 0.00121 0.00000 0.00920 0.00941 0.17446 D54 1.19715 -0.00171 0.00000 -0.00974 -0.00978 1.18737 D55 -1.76579 0.00050 0.00000 0.00721 0.00692 -1.75887 D56 1.19518 0.00097 0.00000 -0.01077 -0.00996 1.18523 D57 3.13830 0.00286 0.00000 -0.00622 -0.00586 3.13244 D58 -0.98851 0.00007 0.00000 -0.03122 -0.02836 -1.01687 D59 -0.94957 -0.00017 0.00000 -0.00520 -0.00505 -0.95462 D60 0.99355 0.00173 0.00000 -0.00064 -0.00095 0.99259 D61 -3.13326 -0.00106 0.00000 -0.02565 -0.02345 3.12647 D62 -3.05432 -0.00063 0.00000 -0.00828 -0.00838 -3.06270 D63 -1.11120 0.00127 0.00000 -0.00372 -0.00428 -1.11548 D64 1.04517 -0.00153 0.00000 -0.02873 -0.02678 1.01840 D65 -0.75204 0.00719 0.00000 0.09140 0.08896 -0.66308 D66 1.83970 0.00331 0.00000 0.01355 0.01276 1.85246 D67 -0.06107 -0.00037 0.00000 -0.00530 -0.00549 -0.06656 D68 -3.05930 0.00559 0.00000 0.05699 0.05737 -3.00193 D69 -1.48989 0.00487 0.00000 0.04919 0.04851 -1.44138 D70 2.89253 0.00120 0.00000 0.03034 0.03026 2.92278 D71 -0.10570 0.00715 0.00000 0.09263 0.09312 -0.01259 D72 0.15572 0.00060 0.00000 0.00780 0.00786 0.16358 D73 -2.83919 -0.00061 0.00000 -0.01816 -0.01852 -2.85771 D74 -0.08219 0.00081 0.00000 0.01050 0.00968 -0.07251 D75 -1.94221 -0.00368 0.00000 0.00350 0.00420 -1.93802 D76 1.52376 0.00126 0.00000 0.07453 0.07574 1.59950 D77 1.80828 0.00450 0.00000 0.00750 0.00621 1.81449 D78 -0.05174 0.00001 0.00000 0.00051 0.00072 -0.05102 D79 -2.86895 0.00496 0.00000 0.07154 0.07227 -2.79668 D80 -1.49763 -0.00248 0.00000 -0.06114 -0.06166 -1.55929 D81 2.92553 -0.00697 0.00000 -0.06814 -0.06715 2.85838 D82 0.10833 -0.00203 0.00000 0.00289 0.00439 0.11272 D83 -1.87647 0.00382 0.00000 0.02255 0.02260 -1.85387 D84 1.31834 0.00205 0.00000 0.00887 0.00903 1.32736 D85 0.15003 0.00035 0.00000 0.00410 0.00391 0.15394 D86 -2.93835 -0.00142 0.00000 -0.00959 -0.00966 -2.94801 D87 2.97649 -0.00400 0.00000 -0.05917 -0.05936 2.91713 D88 -0.11189 -0.00577 0.00000 -0.07286 -0.07293 -0.18482 D89 -0.90327 -0.00932 0.00000 -0.12211 -0.11767 -1.02094 D90 2.61872 -0.00412 0.00000 -0.04528 -0.04150 2.57721 D91 -0.18817 -0.00039 0.00000 -0.00699 -0.00690 -0.19507 D92 2.91028 0.00110 0.00000 0.00402 0.00404 2.91432 Item Value Threshold Converged? Maximum Force 0.035398 0.000450 NO RMS Force 0.005081 0.000300 NO Maximum Displacement 0.213755 0.001800 NO RMS Displacement 0.032603 0.001200 NO Predicted change in Energy=-1.826885D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560065 1.065665 0.391255 2 6 0 -0.202812 1.098364 0.131760 3 6 0 0.641533 2.306880 0.270249 4 6 0 -0.120733 3.614126 0.264048 5 6 0 -1.597867 3.446114 0.073371 6 6 0 -2.261090 2.267283 0.451826 7 1 0 0.073526 4.226229 1.178841 8 1 0 0.281335 4.186062 -0.636220 9 1 0 1.271186 2.204146 1.196629 10 1 0 1.378960 2.332015 -0.581379 11 1 0 0.352580 0.157049 -0.016444 12 1 0 -2.095274 0.105583 0.454600 13 1 0 -3.350051 2.274323 0.607751 14 1 0 -2.178429 4.387623 0.109173 15 6 0 -1.838080 0.835360 -2.357633 16 6 0 -0.787274 1.803766 -1.982526 17 6 0 -1.430014 3.055366 -1.785385 18 6 0 -2.872726 2.845683 -2.117120 19 8 0 -3.102129 1.473641 -2.299435 20 8 0 -1.835727 -0.303044 -2.817512 21 8 0 -3.823186 3.601846 -2.285165 22 1 0 0.266181 1.560327 -2.084364 23 1 0 -0.950032 4.048370 -1.797389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382224 0.000000 3 C 2.530275 1.480746 0.000000 4 C 2.929592 2.520575 1.513269 0.000000 5 C 2.401877 2.731577 2.520224 1.498836 0.000000 6 C 1.392476 2.388582 2.908567 2.535819 1.404541 7 H 3.643909 3.310027 2.198198 1.117700 2.150395 8 H 3.766077 3.218396 2.117252 1.139847 2.140664 9 H 3.156065 2.128231 1.124809 2.189792 3.321996 10 H 3.344776 2.128959 1.126810 2.146540 3.245213 11 H 2.156389 1.102950 2.188026 3.500583 3.824951 12 H 1.101009 2.161308 3.517074 4.030509 3.398808 13 H 2.170662 3.393311 4.005960 3.513076 2.174582 14 H 3.390774 3.837030 3.508223 2.203724 1.106695 15 C 2.772494 2.990042 3.901233 4.188560 3.575405 16 C 2.603236 2.304212 2.714702 2.961212 2.753376 17 C 2.951878 3.001887 3.012835 2.495317 1.906785 18 C 3.344171 3.903719 4.282506 3.719399 2.604617 19 O 3.127973 3.802312 4.616554 4.476812 3.432734 20 O 3.499363 3.650830 4.741602 5.270810 4.740249 21 O 4.326333 5.021559 5.304791 4.495198 3.246381 22 H 3.115856 2.311833 2.498487 3.143697 3.418579 23 H 3.749511 3.603122 3.137037 2.264030 2.069334 6 7 8 9 10 6 C 0.000000 7 H 3.133122 0.000000 8 H 3.365930 1.827361 0.000000 9 H 3.610498 2.350218 2.875262 0.000000 10 H 3.784398 2.896650 2.155290 1.785855 0.000000 11 H 3.391701 4.250271 4.077026 2.550684 2.470442 12 H 2.168052 4.712530 4.846490 4.035793 4.254475 13 H 1.100090 3.982080 4.288260 4.659135 4.876567 14 H 2.149439 2.498307 2.578115 4.224924 4.166222 15 C 3.181572 5.259171 4.322313 4.916695 3.967922 16 C 2.883236 4.074745 2.937651 3.808489 2.633406 17 C 2.513339 3.523945 2.351121 4.112598 3.140573 18 C 2.703354 4.631378 3.733333 5.344577 4.549636 19 O 2.984401 5.455266 4.644495 5.646413 4.875313 20 O 4.180441 6.334856 5.421444 5.661470 4.719962 21 O 3.422327 5.251053 4.461773 6.326854 5.619402 22 H 3.649541 4.218135 2.998639 3.491340 2.023053 23 H 3.154380 3.152341 1.698098 4.159221 3.138273 11 12 13 14 15 11 H 0.000000 12 H 2.493295 0.000000 13 H 4.310678 2.510251 0.000000 14 H 4.931485 4.296755 2.467248 0.000000 15 C 3.277234 2.916742 3.626317 4.338150 0.000000 16 C 2.806496 3.245655 3.674070 3.603725 1.477400 17 C 3.834975 3.763154 3.166018 2.434006 2.328607 18 C 4.695123 3.837489 2.824749 2.795712 2.273705 19 O 4.345166 3.235746 3.025605 3.891774 1.417254 20 O 3.584181 3.307727 4.546254 5.539430 1.227786 21 O 5.869475 4.766115 3.217939 3.009240 3.405781 22 H 2.500589 3.760198 4.564472 4.333743 2.242358 23 H 4.473359 4.682799 3.833018 2.293258 3.380227 16 17 18 19 20 16 C 0.000000 17 C 1.420733 0.000000 18 C 2.335126 1.495136 0.000000 19 O 2.359654 2.358404 1.402984 0.000000 20 O 2.497019 3.536779 3.388273 2.242495 0.000000 21 O 3.541391 2.505134 1.226131 2.247083 4.413791 22 H 1.086002 2.280703 3.392041 3.376282 2.903046 23 H 2.258099 1.102989 2.290291 3.393051 4.556304 21 22 23 21 O 0.000000 22 H 4.575046 0.000000 23 H 2.948274 2.784221 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809626 -0.778766 1.398149 2 6 0 1.550268 -1.332552 0.370863 3 6 0 2.480831 -0.567171 -0.489865 4 6 0 2.246086 0.927737 -0.501047 5 6 0 1.077774 1.357594 0.333688 6 6 0 0.640321 0.602901 1.434510 7 1 0 3.155155 1.505139 -0.201959 8 1 0 2.007418 1.180995 -1.586473 9 1 0 3.536578 -0.813892 -0.190325 10 1 0 2.383960 -0.940809 -1.548501 11 1 0 1.616086 -2.428718 0.267974 12 1 0 0.284086 -1.422806 2.120118 13 1 0 0.016476 1.071520 2.210018 14 1 0 0.915778 2.451654 0.373227 15 6 0 -1.365689 -1.181085 -0.273038 16 6 0 -0.181166 -0.691107 -1.007570 17 6 0 -0.203987 0.727296 -0.929500 18 6 0 -1.457541 1.089576 -0.199579 19 8 0 -2.039346 -0.080030 0.312173 20 8 0 -1.935831 -2.264728 -0.182966 21 8 0 -2.053286 2.144041 -0.008296 22 1 0 0.405412 -1.353330 -1.637480 23 1 0 0.327610 1.429457 -1.593547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2789634 0.8855676 0.6647804 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 472.3539262460 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.001174 -0.004893 -0.005110 Ang= -0.82 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) = -0.263517028591E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001894771 -0.002298276 0.012465461 2 6 -0.002566494 -0.003093100 -0.009881933 3 6 0.006065828 -0.001899146 0.007156551 4 6 0.004941705 0.002991280 0.001459900 5 6 -0.002260546 -0.004541665 0.012168374 6 6 -0.002522522 0.003184215 0.007906303 7 1 0.000913359 -0.001648851 0.002096250 8 1 0.004627550 0.006523252 0.014958247 9 1 -0.002424620 0.000984459 0.002463792 10 1 0.002717073 -0.001391258 0.001172160 11 1 -0.000747339 -0.000756182 -0.001322940 12 1 -0.000026542 -0.000277242 0.001327644 13 1 -0.000374365 -0.000017253 0.001024757 14 1 -0.000054210 0.001089332 -0.001433225 15 6 0.001635121 -0.008250424 -0.016074956 16 6 -0.004898327 0.000540049 0.006647426 17 6 0.000599575 -0.003255037 -0.002542464 18 6 -0.008482829 0.007412366 -0.008840100 19 8 0.000381895 -0.000135901 -0.005042959 20 8 -0.001796156 0.010098923 0.011170117 21 8 0.007652186 -0.008656803 0.004197217 22 1 0.000767056 0.003779568 -0.010278722 23 1 -0.006042171 -0.000382306 -0.030796899 ------------------------------------------------------------------- Cartesian Forces: Max 0.030796899 RMS 0.006723140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022379963 RMS 0.003467807 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 --- -0.03750 0.00393 0.01066 0.01196 0.01300 Eigenvalues --- 0.01499 0.01852 0.01998 0.02135 0.02598 Eigenvalues --- 0.02815 0.03248 0.03439 0.03609 0.03711 Eigenvalues --- 0.03909 0.04102 0.04320 0.04629 0.04837 Eigenvalues --- 0.05108 0.05432 0.06224 0.06403 0.07101 Eigenvalues --- 0.09092 0.09311 0.10038 0.10385 0.10606 Eigenvalues --- 0.11308 0.11323 0.13052 0.14432 0.15056 Eigenvalues --- 0.16249 0.17740 0.19697 0.20961 0.27222 Eigenvalues --- 0.28272 0.31648 0.34287 0.35458 0.38604 Eigenvalues --- 0.39196 0.39377 0.39770 0.40090 0.40513 Eigenvalues --- 0.40878 0.41345 0.43571 0.44135 0.46325 Eigenvalues --- 0.49242 0.50411 0.51473 0.57255 0.62452 Eigenvalues --- 0.67090 0.68882 0.770571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 D68 D80 1 0.55568 0.28755 0.21441 -0.21068 0.20009 D71 D1 D11 D4 A37 1 -0.18990 -0.18392 0.17293 -0.15640 -0.15396 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00157 -0.09169 -0.00183 -0.03750 2 R2 -0.01937 0.07914 0.00135 0.00393 3 R3 0.01320 0.00336 -0.00512 0.01066 4 R4 0.05808 -0.01386 0.00255 0.01196 5 R5 0.01501 0.00355 0.00020 0.01300 6 R6 0.14972 0.55568 0.00882 0.01499 7 R7 0.08135 0.01517 0.01085 0.01852 8 R8 0.02442 0.00692 0.00810 0.01998 9 R9 0.02547 0.00313 0.00224 0.02135 10 R10 0.04673 -0.02544 -0.00563 0.02598 11 R11 0.02140 0.00667 -0.00081 0.02815 12 R12 0.00542 -0.01281 0.00524 0.03248 13 R13 0.01510 -0.09913 0.00630 0.03439 14 R14 0.01656 -0.00191 0.00488 0.03609 15 R15 0.14426 0.28755 -0.00197 0.03711 16 R16 0.01284 0.00596 0.00735 0.03909 17 R17 0.50665 0.00268 0.00469 0.04102 18 R18 0.05233 -0.00657 0.00094 0.04320 19 R19 0.03091 0.02330 -0.00804 0.04629 20 R20 -0.12337 0.04273 0.00171 0.04837 21 R21 -0.03170 -0.12712 -0.01190 0.05108 22 R22 0.00799 -0.00909 0.00901 0.05432 23 R23 0.05102 0.00371 0.00980 0.06224 24 R24 0.02761 -0.01250 -0.00833 0.06403 25 R25 0.01463 0.01416 0.00342 0.07101 26 R26 -0.14008 0.06847 -0.00112 0.09092 27 A1 -0.00921 0.01373 -0.00561 0.09311 28 A2 0.00237 0.02182 -0.00518 0.10038 29 A3 0.00460 -0.03299 -0.00397 0.10385 30 A4 0.00072 0.02200 -0.00458 0.10606 31 A5 -0.00414 0.01892 0.00293 0.11308 32 A6 0.04613 -0.09955 -0.00379 0.11323 33 A7 -0.01359 -0.00974 0.00157 0.13052 34 A8 0.06707 -0.07010 -0.00199 0.14432 35 A9 -0.02695 0.01525 0.00138 0.15056 36 A10 -0.04092 0.00768 0.00452 0.16249 37 A11 0.01067 -0.01420 0.00660 0.17740 38 A12 0.01209 0.00523 0.00034 0.19697 39 A13 0.02247 -0.01067 0.00584 0.20961 40 A14 0.00981 0.01355 -0.00393 0.27222 41 A15 -0.01193 -0.00160 -0.00771 0.28272 42 A16 -0.02747 0.01746 -0.00701 0.31648 43 A17 0.02440 -0.01351 0.00052 0.34287 44 A18 0.00437 0.00507 0.00326 0.35458 45 A19 0.01147 -0.01626 0.00224 0.38604 46 A20 -0.01685 0.01766 -0.00004 0.39196 47 A21 0.00296 -0.00903 -0.00229 0.39377 48 A22 -0.02641 0.02184 -0.00101 0.39770 49 A23 -0.02987 -0.00185 -0.00023 0.40090 50 A24 0.10029 -0.02807 -0.00447 0.40513 51 A25 -0.02228 0.03002 -0.00048 0.40878 52 A26 0.08939 -0.03028 0.00067 0.41345 53 A27 -0.03501 -0.04299 -0.00259 0.43571 54 A28 -0.00990 0.01758 0.00456 0.44135 55 A29 0.00322 -0.03451 -0.00242 0.46325 56 A30 -0.00134 0.01862 0.00139 0.49242 57 A31 0.06025 0.03011 -0.00247 0.50411 58 A32 -0.02989 -0.01463 -0.00396 0.51473 59 A33 0.05318 -0.00895 0.00113 0.57255 60 A34 -0.02030 0.02572 -0.01312 0.62452 61 A35 0.08057 0.00377 -0.01086 0.67090 62 A36 0.03510 -0.01870 0.01776 0.68882 63 A37 0.00914 -0.15396 0.00001 0.77057 64 A38 0.01379 0.02407 0.000001000.00000 65 A39 -0.05761 -0.00354 0.000001000.00000 66 A40 0.01456 0.02192 0.000001000.00000 67 A41 -0.07041 -0.00736 0.000001000.00000 68 A42 0.13180 -0.01924 0.000001000.00000 69 A43 0.11086 -0.06815 0.000001000.00000 70 A44 0.01418 0.02245 0.000001000.00000 71 A45 -0.03080 0.04406 0.000001000.00000 72 A46 -0.05873 -0.02842 0.000001000.00000 73 A47 -0.02638 -0.01583 0.000001000.00000 74 A48 0.05762 -0.02154 0.000001000.00000 75 A49 -0.03080 0.03683 0.000001000.00000 76 A50 0.02392 -0.02116 0.000001000.00000 77 A51 -0.09332 0.02715 0.000001000.00000 78 D1 0.13561 -0.18392 0.000001000.00000 79 D2 0.02747 0.01038 0.000001000.00000 80 D3 0.02262 -0.02795 0.000001000.00000 81 D4 0.11028 -0.15640 0.000001000.00000 82 D5 0.00214 0.03790 0.000001000.00000 83 D6 -0.00271 -0.00043 0.000001000.00000 84 D7 0.03066 0.03620 0.000001000.00000 85 D8 -0.01558 0.04818 0.000001000.00000 86 D9 0.05606 0.00553 0.000001000.00000 87 D10 0.00982 0.01751 0.000001000.00000 88 D11 -0.13343 0.17293 0.000001000.00000 89 D12 -0.12542 0.15304 0.000001000.00000 90 D13 -0.12763 0.14650 0.000001000.00000 91 D14 -0.03104 -0.01538 0.000001000.00000 92 D15 -0.02303 -0.03528 0.000001000.00000 93 D16 -0.02524 -0.04182 0.000001000.00000 94 D17 -0.03172 0.00248 0.000001000.00000 95 D18 -0.02371 -0.01742 0.000001000.00000 96 D19 -0.02591 -0.02396 0.000001000.00000 97 D20 -0.06925 0.01654 0.000001000.00000 98 D21 -0.01243 0.03782 0.000001000.00000 99 D22 0.00102 0.03874 0.000001000.00000 100 D23 -0.06014 -0.01951 0.000001000.00000 101 D24 -0.00331 0.00177 0.000001000.00000 102 D25 0.01014 0.00269 0.000001000.00000 103 D26 -0.06285 0.00974 0.000001000.00000 104 D27 -0.00602 0.03102 0.000001000.00000 105 D28 0.00743 0.03194 0.000001000.00000 106 D29 -0.01476 -0.01795 0.000001000.00000 107 D30 -0.00134 -0.03705 0.000001000.00000 108 D31 0.01742 -0.05178 0.000001000.00000 109 D32 -0.01555 0.00395 0.000001000.00000 110 D33 -0.00213 -0.01515 0.000001000.00000 111 D34 0.01663 -0.02988 0.000001000.00000 112 D35 -0.01895 0.00374 0.000001000.00000 113 D36 -0.00553 -0.01536 0.000001000.00000 114 D37 0.01323 -0.03009 0.000001000.00000 115 D38 0.16267 -0.11762 0.000001000.00000 116 D39 -0.00787 -0.00497 0.000001000.00000 117 D40 -0.00307 -0.06762 0.000001000.00000 118 D41 0.14196 -0.09983 0.000001000.00000 119 D42 -0.02859 0.01281 0.000001000.00000 120 D43 -0.02378 -0.04983 0.000001000.00000 121 D44 0.14175 -0.09024 0.000001000.00000 122 D45 -0.02880 0.02241 0.000001000.00000 123 D46 -0.02399 -0.04024 0.000001000.00000 124 D47 -0.05790 0.04571 0.000001000.00000 125 D48 -0.01966 0.01366 0.000001000.00000 126 D49 -0.02565 0.02815 0.000001000.00000 127 D50 -0.18449 0.11745 0.000001000.00000 128 D51 -0.13910 0.11172 0.000001000.00000 129 D52 -0.00772 0.01081 0.000001000.00000 130 D53 0.03767 0.00508 0.000001000.00000 131 D54 -0.01280 0.06934 0.000001000.00000 132 D55 0.03259 0.06362 0.000001000.00000 133 D56 0.01317 0.02284 0.000001000.00000 134 D57 0.06853 0.03644 0.000001000.00000 135 D58 0.01278 0.00156 0.000001000.00000 136 D59 0.00635 0.01083 0.000001000.00000 137 D60 0.06171 0.02443 0.000001000.00000 138 D61 0.00596 -0.01046 0.000001000.00000 139 D62 0.00705 0.00336 0.000001000.00000 140 D63 0.06242 0.01696 0.000001000.00000 141 D64 0.00667 -0.01792 0.000001000.00000 142 D65 0.16455 -0.10045 0.000001000.00000 143 D66 0.07892 -0.03110 0.000001000.00000 144 D67 0.00317 -0.02029 0.000001000.00000 145 D68 0.12895 -0.21068 0.000001000.00000 146 D69 0.10113 -0.01032 0.000001000.00000 147 D70 0.02539 0.00050 0.000001000.00000 148 D71 0.15117 -0.18990 0.000001000.00000 149 D72 0.01316 0.02582 0.000001000.00000 150 D73 -0.01185 0.01201 0.000001000.00000 151 D74 0.00499 -0.01589 0.000001000.00000 152 D75 -0.12378 -0.00157 0.000001000.00000 153 D76 0.08275 -0.09181 0.000001000.00000 154 D77 0.11409 -0.01018 0.000001000.00000 155 D78 -0.01467 0.00414 0.000001000.00000 156 D79 0.19185 -0.08610 0.000001000.00000 157 D80 -0.03929 0.20009 0.000001000.00000 158 D81 -0.16806 0.21441 0.000001000.00000 159 D82 0.03847 0.12417 0.000001000.00000 160 D83 0.04096 0.02159 0.000001000.00000 161 D84 0.02796 0.03844 0.000001000.00000 162 D85 0.02152 0.01297 0.000001000.00000 163 D86 0.00853 0.02982 0.000001000.00000 164 D87 -0.16883 0.11908 0.000001000.00000 165 D88 -0.18183 0.13593 0.000001000.00000 166 D89 -0.18255 0.07364 0.000001000.00000 167 D90 0.03939 -0.04468 0.000001000.00000 168 D91 -0.02122 -0.02087 0.000001000.00000 169 D92 -0.00837 -0.03584 0.000001000.00000 RFO step: Lambda0=8.870751132D-05 Lambda=-2.08314434D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.629 Iteration 1 RMS(Cart)= 0.02815492 RMS(Int)= 0.00123940 Iteration 2 RMS(Cart)= 0.00129406 RMS(Int)= 0.00044680 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00044680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61202 0.00168 0.00000 -0.01600 -0.01592 2.59611 R2 2.63140 0.00187 0.00000 0.01606 0.01601 2.64741 R3 2.08060 0.00033 0.00000 0.00128 0.00128 2.08188 R4 2.79820 0.00441 0.00000 0.00278 0.00285 2.80105 R5 2.08427 0.00045 0.00000 -0.00006 -0.00006 2.08421 R6 4.35433 0.01330 0.00000 0.11804 0.11823 4.47256 R7 2.85966 0.00304 0.00000 0.00988 0.01003 2.86969 R8 2.12558 0.00058 0.00000 0.00142 0.00142 2.12701 R9 2.12936 0.00086 0.00000 0.00071 0.00071 2.13007 R10 2.83239 0.00329 0.00000 -0.00889 -0.01020 2.82220 R11 2.11215 0.00097 0.00000 0.00509 0.00509 2.11723 R12 2.15400 0.00164 0.00000 -0.01933 -0.02021 2.13379 R13 2.65420 0.00204 0.00000 -0.02394 -0.02406 2.63014 R14 2.09135 0.00091 0.00000 -0.00005 -0.00005 2.09130 R15 3.60330 0.02238 0.00000 0.11970 0.12009 3.72339 R16 2.07887 0.00052 0.00000 0.00200 0.00200 2.08087 R17 3.20894 0.01795 0.00000 0.21784 0.21845 3.42739 R18 2.79188 0.00113 0.00000 0.00247 0.00249 2.79437 R19 2.67822 -0.00169 0.00000 -0.00070 -0.00051 2.67772 R20 2.32018 -0.01355 0.00000 -0.01777 -0.01777 2.30241 R21 2.68480 -0.00073 0.00000 -0.02600 -0.02631 2.65849 R22 2.05225 0.00086 0.00000 -0.00004 -0.00004 2.05221 R23 2.82540 0.00286 0.00000 0.00537 0.00525 2.83065 R24 2.08435 0.00352 0.00000 -0.00692 -0.00637 2.07797 R25 2.65126 -0.00085 0.00000 0.00129 0.00137 2.65263 R26 2.31705 -0.01185 0.00000 -0.01304 -0.01304 2.30401 A1 2.07384 0.00006 0.00000 0.00336 0.00330 2.07714 A2 2.10453 0.00009 0.00000 0.00482 0.00480 2.10933 A3 2.10047 -0.00025 0.00000 -0.00922 -0.00921 2.09127 A4 2.16719 -0.00041 0.00000 -0.01075 -0.01091 2.15629 A5 2.09381 -0.00014 0.00000 0.00561 0.00560 2.09941 A6 1.50118 0.00451 0.00000 0.01185 0.01179 1.51297 A7 2.00643 -0.00028 0.00000 0.00429 0.00446 2.01088 A8 1.55139 0.00124 0.00000 0.00626 0.00645 1.55784 A9 1.83973 -0.00173 0.00000 -0.01686 -0.01693 1.82280 A10 2.00141 -0.00142 0.00000 -0.00490 -0.00541 1.99600 A11 1.89830 0.00080 0.00000 -0.00363 -0.00336 1.89495 A12 1.89726 -0.00006 0.00000 0.00082 0.00079 1.89805 A13 1.94362 0.00021 0.00000 -0.00663 -0.00668 1.93695 A14 1.88314 0.00066 0.00000 0.00836 0.00865 1.89179 A15 1.83190 -0.00010 0.00000 0.00742 0.00737 1.83927 A16 1.98244 -0.00023 0.00000 0.00454 0.00480 1.98724 A17 1.96296 0.00008 0.00000 -0.01510 -0.01518 1.94778 A18 1.83279 0.00037 0.00000 0.01699 0.01773 1.85052 A19 1.91431 -0.00060 0.00000 -0.01152 -0.01162 1.90269 A20 1.87905 -0.00003 0.00000 0.01180 0.01026 1.88931 A21 1.88634 0.00049 0.00000 -0.00451 -0.00428 1.88206 A22 2.12371 -0.00041 0.00000 -0.00520 -0.00496 2.11875 A23 2.00151 -0.00050 0.00000 0.00024 -0.00021 2.00130 A24 1.63106 0.00008 0.00000 0.00832 0.00816 1.63923 A25 2.04609 -0.00056 0.00000 0.00800 0.00818 2.05426 A26 1.70342 0.00402 0.00000 0.01551 0.01548 1.71890 A27 1.82560 -0.00129 0.00000 -0.03200 -0.03169 1.79391 A28 2.06555 -0.00079 0.00000 0.00122 0.00096 2.06652 A29 2.10602 -0.00013 0.00000 -0.00905 -0.00894 2.09708 A30 2.09467 0.00072 0.00000 0.00786 0.00803 2.10270 A31 1.81688 0.00536 0.00000 0.02280 0.02183 1.83871 A32 1.90576 0.00111 0.00000 -0.00317 -0.00343 1.90233 A33 2.34829 0.00157 0.00000 0.01528 0.01512 2.36341 A34 2.02047 -0.00250 0.00000 -0.00746 -0.00767 2.01280 A35 1.78515 0.00166 0.00000 -0.01305 -0.01333 1.77182 A36 1.83084 0.00108 0.00000 0.00723 0.00717 1.83801 A37 1.34013 0.00123 0.00000 0.00699 0.00731 1.34744 A38 1.86597 -0.00032 0.00000 0.00733 0.00747 1.87345 A39 2.11671 -0.00046 0.00000 0.00375 0.00384 2.12055 A40 2.27750 -0.00015 0.00000 -0.01215 -0.01237 2.26513 A41 1.93437 -0.00328 0.00000 -0.01945 -0.01917 1.91520 A42 1.73157 0.00349 0.00000 -0.00161 -0.00260 1.72898 A43 1.43480 0.00302 0.00000 0.04260 0.04362 1.47842 A44 1.85689 -0.00079 0.00000 0.00140 0.00148 1.85837 A45 2.20773 -0.00008 0.00000 0.00568 0.00472 2.21245 A46 2.14570 -0.00049 0.00000 -0.01861 -0.01828 2.12742 A47 1.90050 0.00042 0.00000 -0.00054 -0.00075 1.89975 A48 2.33493 0.00153 0.00000 0.00946 0.00955 2.34448 A49 2.04716 -0.00193 0.00000 -0.00879 -0.00869 2.03846 A50 1.87542 -0.00033 0.00000 -0.00083 -0.00079 1.87463 A51 1.96180 -0.00387 0.00000 -0.05788 -0.05794 1.90386 D1 0.30201 0.00540 0.00000 0.03046 0.03047 0.33248 D2 -3.03921 0.00015 0.00000 0.02563 0.02579 -3.01342 D3 -1.19788 0.00075 0.00000 0.01346 0.01355 -1.18433 D4 -2.93916 0.00429 0.00000 0.01803 0.01787 -2.92129 D5 0.00280 -0.00097 0.00000 0.01320 0.01319 0.01599 D6 1.84413 -0.00036 0.00000 0.00103 0.00095 1.84507 D7 0.14455 -0.00029 0.00000 -0.00874 -0.00899 0.13556 D8 3.08947 -0.00129 0.00000 -0.00760 -0.00777 3.08169 D9 -2.89770 0.00080 0.00000 0.00284 0.00267 -2.89504 D10 0.04722 -0.00020 0.00000 0.00397 0.00388 0.05110 D11 -0.34368 -0.00563 0.00000 -0.03138 -0.03115 -0.37483 D12 1.84512 -0.00575 0.00000 -0.04675 -0.04658 1.79854 D13 -2.45262 -0.00549 0.00000 -0.03947 -0.03925 -2.49186 D14 2.98856 -0.00063 0.00000 -0.02701 -0.02691 2.96165 D15 -1.10583 -0.00075 0.00000 -0.04238 -0.04234 -1.14817 D16 0.87962 -0.00049 0.00000 -0.03511 -0.03501 0.84461 D17 1.12970 0.00073 0.00000 -0.01182 -0.01175 1.11795 D18 -2.96469 0.00060 0.00000 -0.02719 -0.02718 -2.99187 D19 -0.97924 0.00087 0.00000 -0.01991 -0.01985 -0.99909 D20 -0.83884 -0.00214 0.00000 -0.01756 -0.01727 -0.85611 D21 1.10666 -0.00151 0.00000 -0.01198 -0.01173 1.09493 D22 -2.92711 -0.00157 0.00000 -0.02416 -0.02398 -2.95110 D23 -3.00945 -0.00129 0.00000 -0.00530 -0.00502 -3.01447 D24 -1.06395 -0.00065 0.00000 0.00028 0.00053 -1.06342 D25 1.18546 -0.00071 0.00000 -0.01190 -0.01173 1.17374 D26 1.25573 -0.00117 0.00000 -0.00976 -0.00964 1.24609 D27 -3.08195 -0.00054 0.00000 -0.00418 -0.00410 -3.08605 D28 -0.83254 -0.00060 0.00000 -0.01636 -0.01635 -0.84889 D29 -0.03246 0.00123 0.00000 0.01439 0.01430 -0.01816 D30 2.15492 0.00030 0.00000 -0.01010 -0.00993 2.14498 D31 -2.08105 0.00115 0.00000 -0.01303 -0.01236 -2.09341 D32 -2.19737 0.00109 0.00000 0.02855 0.02833 -2.16904 D33 -0.01000 0.00016 0.00000 0.00406 0.00410 -0.00589 D34 2.03722 0.00101 0.00000 0.00113 0.00168 2.03890 D35 2.08423 0.00071 0.00000 0.01836 0.01808 2.10232 D36 -2.01158 -0.00022 0.00000 -0.00613 -0.00615 -2.01772 D37 0.03564 0.00063 0.00000 -0.00906 -0.00857 0.02707 D38 0.46125 0.00340 0.00000 0.00424 0.00439 0.46564 D39 3.09813 0.00015 0.00000 0.01304 0.01316 3.11129 D40 -1.30367 -0.00136 0.00000 -0.01859 -0.01829 -1.32196 D41 -1.75187 0.00395 0.00000 0.03029 0.03020 -1.72167 D42 0.88501 0.00070 0.00000 0.03909 0.03897 0.92399 D43 2.76639 -0.00081 0.00000 0.00746 0.00752 2.77392 D44 2.48276 0.00371 0.00000 0.03523 0.03587 2.51864 D45 -1.16354 0.00046 0.00000 0.04403 0.04464 -1.11890 D46 0.71784 -0.00105 0.00000 0.01240 0.01319 0.73104 D47 1.82429 -0.00282 0.00000 -0.01579 -0.01613 1.80815 D48 -0.29351 -0.00274 0.00000 -0.03619 -0.03706 -0.33056 D49 -2.36013 -0.00228 0.00000 -0.02657 -0.02656 -2.38669 D50 -0.53777 -0.00412 0.00000 -0.00749 -0.00748 -0.54525 D51 2.79918 -0.00303 0.00000 -0.00666 -0.00673 2.79245 D52 3.12070 -0.00081 0.00000 -0.01427 -0.01408 3.10662 D53 0.17446 0.00028 0.00000 -0.01344 -0.01333 0.16113 D54 1.18737 -0.00152 0.00000 0.01128 0.01108 1.19845 D55 -1.75887 -0.00043 0.00000 0.01211 0.01183 -1.74703 D56 1.18523 0.00072 0.00000 -0.00351 -0.00304 1.18219 D57 3.13244 0.00042 0.00000 -0.00902 -0.00867 3.12377 D58 -1.01687 0.00003 0.00000 -0.02332 -0.02195 -1.03882 D59 -0.95462 0.00048 0.00000 -0.00228 -0.00225 -0.95687 D60 0.99259 0.00019 0.00000 -0.00779 -0.00788 0.98471 D61 3.12647 -0.00020 0.00000 -0.02209 -0.02117 3.10531 D62 -3.06270 -0.00004 0.00000 -0.00692 -0.00690 -3.06960 D63 -1.11548 -0.00034 0.00000 -0.01243 -0.01253 -1.12802 D64 1.01840 -0.00073 0.00000 -0.02672 -0.02582 0.99258 D65 -0.66308 0.00478 0.00000 0.05971 0.05848 -0.60460 D66 1.85246 0.00181 0.00000 0.01100 0.01073 1.86319 D67 -0.06656 0.00006 0.00000 0.00579 0.00573 -0.06083 D68 -3.00193 0.00418 0.00000 0.01213 0.01201 -2.98992 D69 -1.44138 0.00309 0.00000 0.05053 0.05051 -1.39087 D70 2.92278 0.00133 0.00000 0.04533 0.04551 2.96829 D71 -0.01259 0.00545 0.00000 0.05167 0.05179 0.03920 D72 0.16358 -0.00025 0.00000 -0.01651 -0.01654 0.14704 D73 -2.85771 -0.00159 0.00000 -0.04991 -0.04957 -2.90728 D74 -0.07251 0.00027 0.00000 0.00565 0.00517 -0.06734 D75 -1.93802 -0.00197 0.00000 0.01504 0.01545 -1.92257 D76 1.59950 0.00168 0.00000 0.04949 0.05014 1.64964 D77 1.81449 0.00245 0.00000 -0.00314 -0.00388 1.81061 D78 -0.05102 0.00020 0.00000 0.00626 0.00640 -0.04461 D79 -2.79668 0.00385 0.00000 0.04071 0.04109 -2.75559 D80 -1.55929 -0.00224 0.00000 -0.00731 -0.00789 -1.56718 D81 2.85838 -0.00449 0.00000 0.00208 0.00239 2.86078 D82 0.11272 -0.00083 0.00000 0.03654 0.03708 0.14980 D83 -1.85387 0.00206 0.00000 0.00488 0.00472 -1.84915 D84 1.32736 0.00138 0.00000 0.00093 0.00097 1.32833 D85 0.15394 -0.00036 0.00000 -0.01651 -0.01670 0.13724 D86 -2.94801 -0.00104 0.00000 -0.02046 -0.02046 -2.96847 D87 2.91713 -0.00373 0.00000 -0.04282 -0.04313 2.87400 D88 -0.18482 -0.00441 0.00000 -0.04677 -0.04689 -0.23171 D89 -1.02094 -0.00528 0.00000 -0.07769 -0.07559 -1.09653 D90 2.57721 -0.00103 0.00000 -0.04333 -0.04120 2.53601 D91 -0.19507 0.00042 0.00000 0.02047 0.02058 -0.17449 D92 2.91432 0.00106 0.00000 0.02412 0.02402 2.93835 Item Value Threshold Converged? Maximum Force 0.022380 0.000450 NO RMS Force 0.003468 0.000300 NO Maximum Displacement 0.181285 0.001800 NO RMS Displacement 0.028664 0.001200 NO Predicted change in Energy=-1.050005D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540951 1.067480 0.422062 2 6 0 -0.196079 1.090844 0.142593 3 6 0 0.650892 2.297968 0.292817 4 6 0 -0.117208 3.607886 0.278463 5 6 0 -1.589532 3.442841 0.090341 6 6 0 -2.244102 2.277826 0.479455 7 1 0 0.067359 4.204432 1.208701 8 1 0 0.287174 4.196825 -0.595958 9 1 0 1.256179 2.196064 1.236287 10 1 0 1.404499 2.318392 -0.545160 11 1 0 0.353197 0.149622 -0.027169 12 1 0 -2.086278 0.113058 0.495578 13 1 0 -3.332594 2.277808 0.645929 14 1 0 -2.166120 4.387273 0.107976 15 6 0 -1.843366 0.839360 -2.389018 16 6 0 -0.799205 1.821572 -2.026258 17 6 0 -1.437169 3.060989 -1.836622 18 6 0 -2.886040 2.845345 -2.149714 19 8 0 -3.110048 1.472334 -2.336960 20 8 0 -1.850537 -0.307957 -2.798985 21 8 0 -3.844802 3.583869 -2.297649 22 1 0 0.256925 1.593011 -2.134457 23 1 0 -0.972385 4.055934 -1.893321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373801 0.000000 3 C 2.516939 1.482254 0.000000 4 C 2.915704 2.521940 1.518574 0.000000 5 C 2.398904 2.734288 2.524129 1.493441 0.000000 6 C 1.400947 2.390983 2.901073 2.516572 1.391809 7 H 3.611915 3.301578 2.194073 1.120391 2.139167 8 H 3.764466 3.228948 2.127879 1.129153 2.135772 9 H 3.124196 2.127612 1.125563 2.190173 3.311452 10 H 3.343049 2.131133 1.127185 2.157948 3.260746 11 H 2.152225 1.102916 2.192352 3.503467 3.825350 12 H 1.101683 2.157201 3.508139 4.017237 3.390933 13 H 2.173705 3.391158 3.999156 3.498978 2.168928 14 H 3.392715 3.840404 3.512110 2.198761 1.106669 15 C 2.836489 3.030817 3.942221 4.214239 3.604133 16 C 2.667042 2.366778 2.776300 2.994624 2.780848 17 C 3.014383 3.055989 3.078427 2.552445 1.970333 18 C 3.403542 3.945736 4.333066 3.760843 2.656271 19 O 3.199715 3.845118 4.662839 4.511996 3.476587 20 O 3.516080 3.653321 4.754706 5.273418 4.741816 21 O 4.363115 5.048082 5.345588 4.531212 3.287647 22 H 3.169280 2.375361 2.558091 3.165734 3.432346 23 H 3.822974 3.679587 3.241091 2.376704 2.166026 6 7 8 9 10 6 C 0.000000 7 H 3.096201 0.000000 8 H 3.353569 1.818013 0.000000 9 H 3.582100 2.334008 2.880822 0.000000 10 H 3.789956 2.901916 2.186208 1.791791 0.000000 11 H 3.395863 4.248596 4.087509 2.568973 2.465180 12 H 2.170573 4.678251 4.847873 4.007441 4.258187 13 H 1.101149 3.948198 4.281078 4.627314 4.884709 14 H 2.143325 2.496688 2.559384 4.217418 4.178059 15 C 3.233870 5.283764 4.361977 4.958898 4.016962 16 C 2.928223 4.110220 2.977885 3.874151 2.701258 17 C 2.574625 3.584001 2.408886 4.176720 3.208490 18 C 2.765265 4.674252 3.782848 5.389299 4.610965 19 O 3.054648 5.489261 4.689888 5.688217 4.930263 20 O 4.193965 6.332576 5.451256 5.674964 4.751073 21 O 3.461256 5.290046 4.510509 6.358829 5.676954 22 H 3.681935 4.246429 3.024523 3.567085 2.090207 23 H 3.226298 3.275005 1.813695 4.268496 3.238236 11 12 13 14 15 11 H 0.000000 12 H 2.495124 0.000000 13 H 4.308978 2.502408 0.000000 14 H 4.931827 4.292496 2.469798 0.000000 15 C 3.298327 2.984529 3.673941 4.350499 0.000000 16 C 2.849527 3.306846 3.710363 3.606415 1.478719 17 C 3.867246 3.814550 3.220104 2.464114 2.325032 18 C 4.718556 3.886203 2.887408 2.827188 2.273414 19 O 4.367925 3.304392 3.097732 3.919896 1.416986 20 O 3.570544 3.329711 4.555229 5.531293 1.218384 21 O 5.879824 4.789681 3.260798 3.041457 3.398003 22 H 2.556032 3.820726 4.591747 4.325223 2.245889 23 H 4.527579 4.742770 3.896166 2.353716 3.369077 16 17 18 19 20 16 C 0.000000 17 C 1.406810 0.000000 18 C 2.327709 1.497917 0.000000 19 O 2.357647 2.360653 1.403709 0.000000 20 O 2.497459 3.528004 3.381883 2.229187 0.000000 21 O 3.529164 2.506520 1.219232 2.236065 4.401675 22 H 1.085983 2.261332 3.383312 3.375216 2.914906 23 H 2.245003 1.099616 2.278890 3.382515 4.542568 21 22 23 21 O 0.000000 22 H 4.562270 0.000000 23 H 2.938895 2.763212 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871686 -0.778005 1.396476 2 6 0 1.581168 -1.327629 0.356342 3 6 0 2.505114 -0.552150 -0.505072 4 6 0 2.247969 0.944480 -0.511459 5 6 0 1.091002 1.362285 0.335438 6 6 0 0.688777 0.610403 1.435447 7 1 0 3.156506 1.520397 -0.198162 8 1 0 2.018397 1.216779 -1.582970 9 1 0 3.562235 -0.778066 -0.191462 10 1 0 2.419304 -0.932261 -1.562757 11 1 0 1.636024 -2.422780 0.237780 12 1 0 0.361536 -1.418697 2.133339 13 1 0 0.075931 1.065516 2.229060 14 1 0 0.910201 2.453699 0.364432 15 6 0 -1.378780 -1.189323 -0.280393 16 6 0 -0.217314 -0.672675 -1.035828 17 6 0 -0.256348 0.731347 -0.956374 18 6 0 -1.496884 1.079313 -0.192342 19 8 0 -2.062716 -0.100697 0.315405 20 8 0 -1.911052 -2.276764 -0.143948 21 8 0 -2.094577 2.117452 0.034721 22 1 0 0.368298 -1.315868 -1.685997 23 1 0 0.219982 1.443072 -1.646093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2760140 0.8668012 0.6564919 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 470.6886429771 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.001456 -0.006001 -0.004737 Ang= -0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.373331113330E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003239768 -0.004927815 0.007275109 2 6 -0.000604463 -0.003094224 -0.003281710 3 6 0.003333807 -0.000724278 0.002501820 4 6 0.005615680 -0.000664210 0.000155929 5 6 -0.004811814 0.002371879 0.022878540 6 6 -0.004105562 0.004300502 0.003000515 7 1 0.000683864 -0.001568303 0.001396683 8 1 0.003913107 0.006568551 0.008116987 9 1 -0.002413733 0.000774944 0.001343078 10 1 0.001384877 -0.000733911 0.001484075 11 1 -0.000642609 -0.000273595 -0.001271060 12 1 0.000094102 0.000029747 0.000843718 13 1 0.000103094 -0.000066663 0.000578719 14 1 0.000095584 0.000737786 -0.002477733 15 6 -0.000190101 0.005276847 -0.004822349 16 6 -0.003716469 0.002903648 0.001527570 17 6 0.001115511 -0.006783495 -0.013885216 18 6 0.000807564 -0.001287375 -0.002922456 19 8 0.000828018 0.001256206 -0.004337962 20 8 0.000467881 -0.007063835 0.002625395 21 8 -0.002326097 0.001671954 0.002012776 22 1 0.000988589 0.002073803 -0.005387186 23 1 -0.003860600 -0.000778163 -0.017355244 ------------------------------------------------------------------- Cartesian Forces: Max 0.022878540 RMS 0.004926767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021806486 RMS 0.002536481 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 --- -0.04440 0.00402 0.01122 0.01215 0.01295 Eigenvalues --- 0.01558 0.01732 0.01978 0.02146 0.02617 Eigenvalues --- 0.02830 0.03208 0.03403 0.03599 0.03702 Eigenvalues --- 0.03954 0.04107 0.04318 0.04533 0.04825 Eigenvalues --- 0.05033 0.05395 0.06140 0.06362 0.07084 Eigenvalues --- 0.09088 0.09305 0.09991 0.10327 0.10529 Eigenvalues --- 0.11284 0.11317 0.13027 0.14412 0.15072 Eigenvalues --- 0.16316 0.17686 0.19698 0.20905 0.27208 Eigenvalues --- 0.28165 0.31592 0.34278 0.35508 0.38595 Eigenvalues --- 0.39196 0.39371 0.39778 0.40095 0.40498 Eigenvalues --- 0.40878 0.41343 0.43547 0.44127 0.46316 Eigenvalues --- 0.49249 0.50440 0.51462 0.57221 0.62490 Eigenvalues --- 0.67144 0.68909 0.770101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 D68 D80 1 0.59029 0.35725 0.20714 -0.19334 0.18732 D1 D71 D11 A37 D4 1 -0.15574 -0.14865 0.14458 -0.14325 -0.13813 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00130 -0.09643 0.01097 -0.04440 2 R2 -0.01770 0.08749 0.00038 0.00402 3 R3 0.01131 0.00329 0.00006 0.01122 4 R4 0.05608 -0.01280 0.00083 0.01215 5 R5 0.01285 0.00309 0.00206 0.01295 6 R6 0.13822 0.59029 0.00857 0.01558 7 R7 0.07886 0.01627 0.01117 0.01732 8 R8 0.02104 0.00679 0.00467 0.01978 9 R9 0.02185 0.00175 0.00256 0.02146 10 R10 0.03778 -0.02804 -0.00470 0.02617 11 R11 0.01921 0.00897 0.00150 0.02830 12 R12 -0.00381 -0.01957 -0.00520 0.03208 13 R13 0.01098 -0.10835 0.00433 0.03403 14 R14 0.01415 -0.00278 0.00318 0.03599 15 R15 0.14219 0.35725 0.00109 0.03702 16 R16 0.01114 0.00607 0.00521 0.03954 17 R17 0.51205 0.13392 0.00425 0.04107 18 R18 0.04695 -0.00406 0.00084 0.04318 19 R19 0.03134 0.02216 0.00631 0.04533 20 R20 -0.11480 0.04991 0.00145 0.04825 21 R21 -0.03756 -0.13419 -0.00709 0.05033 22 R22 0.00702 -0.00778 0.00428 0.05395 23 R23 0.04454 0.00401 0.00520 0.06140 24 R24 0.02475 -0.01692 -0.00230 0.06362 25 R25 0.01580 0.01491 0.00135 0.07084 26 R26 -0.12884 0.07180 -0.00087 0.09088 27 A1 -0.00790 0.01467 -0.00303 0.09305 28 A2 0.00268 0.02365 -0.00306 0.09991 29 A3 0.00282 -0.03637 -0.00149 0.10327 30 A4 -0.00533 0.01665 -0.00310 0.10529 31 A5 -0.00362 0.02070 0.00234 0.11284 32 A6 0.04752 -0.08539 -0.00090 0.11317 33 A7 -0.00872 -0.00716 -0.00107 0.13027 34 A8 0.06577 -0.06353 -0.00074 0.14412 35 A9 -0.02625 0.00038 -0.00011 0.15072 36 A10 -0.04113 0.00803 0.00051 0.16316 37 A11 0.00981 -0.01833 0.00434 0.17686 38 A12 0.01182 0.00693 0.00037 0.19698 39 A13 0.01885 -0.01779 0.00595 0.20905 40 A14 0.01217 0.01779 -0.00372 0.27208 41 A15 -0.00917 0.00380 -0.00703 0.28165 42 A16 -0.02332 0.01786 -0.00574 0.31592 43 A17 0.01870 -0.02281 0.00062 0.34278 44 A18 0.01241 0.01609 0.00147 0.35508 45 A19 0.00774 -0.02364 0.00335 0.38595 46 A20 -0.01705 0.02562 -0.00029 0.39196 47 A21 0.00142 -0.01167 -0.00237 0.39371 48 A22 -0.02727 0.02087 -0.00156 0.39778 49 A23 -0.02624 -0.00200 -0.00031 0.40095 50 A24 0.09275 -0.02624 -0.00433 0.40498 51 A25 -0.01847 0.03557 -0.00069 0.40878 52 A26 0.08440 -0.02534 0.00098 0.41343 53 A27 -0.03363 -0.06132 -0.00103 0.43547 54 A28 -0.00929 0.01788 0.00532 0.44127 55 A29 0.00194 -0.03861 -0.00375 0.46316 56 A30 0.00060 0.02243 0.00013 0.49249 57 A31 0.04889 0.03530 -0.00182 0.50440 58 A32 -0.03321 -0.01551 -0.00551 0.51462 59 A33 0.05233 -0.01176 0.00709 0.57221 60 A34 -0.01687 0.03082 -0.00227 0.62490 61 A35 0.07942 -0.00706 0.00367 0.67144 62 A36 0.03337 -0.01378 0.00577 0.68909 63 A37 0.01347 -0.14325 0.00721 0.77010 64 A38 0.01767 0.02617 0.000001000.00000 65 A39 -0.05812 -0.00089 0.000001000.00000 66 A40 0.00970 0.01617 0.000001000.00000 67 A41 -0.06284 -0.01587 0.000001000.00000 68 A42 0.12629 -0.02111 0.000001000.00000 69 A43 0.11558 -0.04398 0.000001000.00000 70 A44 0.01549 0.02347 0.000001000.00000 71 A45 -0.03415 0.04600 0.000001000.00000 72 A46 -0.06437 -0.03585 0.000001000.00000 73 A47 -0.02739 -0.01527 0.000001000.00000 74 A48 0.05247 -0.02069 0.000001000.00000 75 A49 -0.02482 0.03556 0.000001000.00000 76 A50 0.02607 -0.01969 0.000001000.00000 77 A51 -0.09569 0.00072 0.000001000.00000 78 D1 0.13770 -0.15574 0.000001000.00000 79 D2 0.02921 0.02713 0.000001000.00000 80 D3 0.02635 -0.02075 0.000001000.00000 81 D4 0.11320 -0.13813 0.000001000.00000 82 D5 0.00470 0.04474 0.000001000.00000 83 D6 0.00185 -0.00314 0.000001000.00000 84 D7 0.02320 0.02539 0.000001000.00000 85 D8 -0.01536 0.03776 0.000001000.00000 86 D9 0.04744 0.00407 0.000001000.00000 87 D10 0.00888 0.01644 0.000001000.00000 88 D11 -0.13294 0.14458 0.000001000.00000 89 D12 -0.13014 0.11268 0.000001000.00000 90 D13 -0.12965 0.11118 0.000001000.00000 91 D14 -0.02998 -0.03268 0.000001000.00000 92 D15 -0.02717 -0.06457 0.000001000.00000 93 D16 -0.02669 -0.06607 0.000001000.00000 94 D17 -0.03169 -0.00142 0.000001000.00000 95 D18 -0.02888 -0.03331 0.000001000.00000 96 D19 -0.02840 -0.03481 0.000001000.00000 97 D20 -0.07484 0.00611 0.000001000.00000 98 D21 -0.01476 0.02739 0.000001000.00000 99 D22 -0.00485 0.02091 0.000001000.00000 100 D23 -0.06178 -0.02018 0.000001000.00000 101 D24 -0.00170 0.00110 0.000001000.00000 102 D25 0.00821 -0.00538 0.000001000.00000 103 D26 -0.06823 0.00499 0.000001000.00000 104 D27 -0.00815 0.02627 0.000001000.00000 105 D28 0.00176 0.01979 0.000001000.00000 106 D29 -0.01127 -0.00595 0.000001000.00000 107 D30 -0.00401 -0.04204 0.000001000.00000 108 D31 0.01488 -0.05848 0.000001000.00000 109 D32 -0.00822 0.02652 0.000001000.00000 110 D33 -0.00095 -0.00957 0.000001000.00000 111 D34 0.01793 -0.02601 0.000001000.00000 112 D35 -0.01459 0.02137 0.000001000.00000 113 D36 -0.00733 -0.01471 0.000001000.00000 114 D37 0.01156 -0.03115 0.000001000.00000 115 D38 0.15396 -0.11456 0.000001000.00000 116 D39 -0.00338 0.01018 0.000001000.00000 117 D40 -0.00020 -0.07190 0.000001000.00000 118 D41 0.14038 -0.07905 0.000001000.00000 119 D42 -0.01696 0.04569 0.000001000.00000 120 D43 -0.01378 -0.03639 0.000001000.00000 121 D44 0.14392 -0.06647 0.000001000.00000 122 D45 -0.01341 0.05827 0.000001000.00000 123 D46 -0.01023 -0.02381 0.000001000.00000 124 D47 -0.06261 0.03018 0.000001000.00000 125 D48 -0.03263 -0.01441 0.000001000.00000 126 D49 -0.03339 0.00610 0.000001000.00000 127 D50 -0.17323 0.11322 0.000001000.00000 128 D51 -0.13469 0.10788 0.000001000.00000 129 D52 -0.00915 -0.00486 0.000001000.00000 130 D53 0.02939 -0.01020 0.000001000.00000 131 D54 -0.01452 0.07077 0.000001000.00000 132 D55 0.02402 0.06543 0.000001000.00000 133 D56 0.01370 0.01713 0.000001000.00000 134 D57 0.06776 0.02875 0.000001000.00000 135 D58 0.01626 -0.01306 0.000001000.00000 136 D59 0.00631 0.00598 0.000001000.00000 137 D60 0.06037 0.01759 0.000001000.00000 138 D61 0.00887 -0.02421 0.000001000.00000 139 D62 0.00662 -0.00408 0.000001000.00000 140 D63 0.06068 0.00753 0.000001000.00000 141 D64 0.00918 -0.03428 0.000001000.00000 142 D65 0.16631 -0.06004 0.000001000.00000 143 D66 0.08350 -0.02020 0.000001000.00000 144 D67 0.00856 -0.01087 0.000001000.00000 145 D68 0.13932 -0.19334 0.000001000.00000 146 D69 0.10790 0.02449 0.000001000.00000 147 D70 0.03295 0.03381 0.000001000.00000 148 D71 0.16372 -0.14865 0.000001000.00000 149 D72 0.00110 0.00753 0.000001000.00000 150 D73 -0.02314 -0.02476 0.000001000.00000 151 D74 0.00380 -0.00937 0.000001000.00000 152 D75 -0.12132 0.01045 0.000001000.00000 153 D76 0.09115 -0.05916 0.000001000.00000 154 D77 0.11313 -0.01285 0.000001000.00000 155 D78 -0.01199 0.00696 0.000001000.00000 156 D79 0.20049 -0.06265 0.000001000.00000 157 D80 -0.04326 0.18732 0.000001000.00000 158 D81 -0.16838 0.20714 0.000001000.00000 159 D82 0.04410 0.13753 0.000001000.00000 160 D83 0.02520 0.01709 0.000001000.00000 161 D84 0.01705 0.03103 0.000001000.00000 162 D85 0.01136 -0.00131 0.000001000.00000 163 D86 0.00321 0.01263 0.000001000.00000 164 D87 -0.18061 0.08790 0.000001000.00000 165 D88 -0.18876 0.10185 0.000001000.00000 166 D89 -0.17676 0.02809 0.000001000.00000 167 D90 0.04666 -0.06855 0.000001000.00000 168 D91 -0.00768 -0.00127 0.000001000.00000 169 D92 0.00068 -0.01354 0.000001000.00000 RFO step: Lambda0=2.561501853D-03 Lambda=-1.38059493D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.827 Iteration 1 RMS(Cart)= 0.03429244 RMS(Int)= 0.00275297 Iteration 2 RMS(Cart)= 0.00284429 RMS(Int)= 0.00067174 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00067172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59611 0.00116 0.00000 0.01485 0.01535 2.61146 R2 2.64741 0.00513 0.00000 -0.00139 -0.00105 2.64635 R3 2.08188 -0.00002 0.00000 -0.00112 -0.00112 2.08076 R4 2.80105 0.00279 0.00000 0.00761 0.00792 2.80897 R5 2.08421 0.00011 0.00000 -0.00114 -0.00114 2.08307 R6 4.47256 0.01046 0.00000 -0.07661 -0.07714 4.39542 R7 2.86969 0.00100 0.00000 0.00159 0.00224 2.87193 R8 2.12701 -0.00024 0.00000 -0.00161 -0.00161 2.12540 R9 2.13007 -0.00019 0.00000 -0.00283 -0.00283 2.12724 R10 2.82220 0.00356 0.00000 0.00451 0.00307 2.82526 R11 2.11723 0.00044 0.00000 0.00188 0.00188 2.11911 R12 2.13379 0.00376 0.00000 -0.00480 -0.00538 2.12841 R13 2.63014 0.00151 0.00000 0.00720 0.00707 2.63721 R14 2.09130 0.00054 0.00000 -0.00134 -0.00134 2.08996 R15 3.72339 0.02181 0.00000 0.07448 0.07492 3.79831 R16 2.08087 -0.00001 0.00000 -0.00120 -0.00120 2.07967 R17 3.42739 0.01238 0.00000 0.23841 0.23933 3.66671 R18 2.79437 0.00121 0.00000 0.00784 0.00786 2.80224 R19 2.67772 0.00028 0.00000 -0.00895 -0.00893 2.66878 R20 2.30241 0.00577 0.00000 0.00251 0.00251 2.30492 R21 2.65849 -0.00128 0.00000 0.01255 0.01159 2.67007 R22 2.05221 0.00106 0.00000 0.00591 0.00591 2.05812 R23 2.83065 0.00136 0.00000 -0.00155 -0.00156 2.82909 R24 2.07797 0.00296 0.00000 -0.00394 -0.00366 2.07431 R25 2.65263 0.00010 0.00000 -0.00070 -0.00073 2.65189 R26 2.30401 0.00260 0.00000 -0.01204 -0.01204 2.29198 A1 2.07714 -0.00008 0.00000 -0.00471 -0.00506 2.07208 A2 2.10933 0.00009 0.00000 -0.00119 -0.00119 2.10814 A3 2.09127 -0.00006 0.00000 0.00340 0.00344 2.09471 A4 2.15629 -0.00039 0.00000 -0.02123 -0.02390 2.13239 A5 2.09941 -0.00008 0.00000 0.00086 0.00058 2.09999 A6 1.51297 0.00353 0.00000 0.05477 0.05574 1.56871 A7 2.01088 -0.00002 0.00000 0.00683 0.00697 2.01786 A8 1.55784 0.00036 0.00000 0.03512 0.03577 1.59362 A9 1.82280 -0.00166 0.00000 -0.02723 -0.02768 1.79511 A10 1.99600 0.00009 0.00000 -0.00243 -0.00338 1.99262 A11 1.89495 0.00039 0.00000 -0.00224 -0.00162 1.89332 A12 1.89805 -0.00041 0.00000 0.00203 0.00191 1.89996 A13 1.93695 -0.00063 0.00000 -0.00959 -0.00974 1.92721 A14 1.89179 0.00038 0.00000 0.00584 0.00652 1.89831 A15 1.83927 0.00019 0.00000 0.00749 0.00737 1.84664 A16 1.98724 0.00001 0.00000 -0.00575 -0.00579 1.98146 A17 1.94778 0.00017 0.00000 -0.00878 -0.00905 1.93873 A18 1.85052 0.00003 0.00000 0.01629 0.01787 1.86838 A19 1.90269 -0.00097 0.00000 -0.00763 -0.00761 1.89508 A20 1.88931 0.00030 0.00000 0.00843 0.00678 1.89609 A21 1.88206 0.00054 0.00000 -0.00105 -0.00098 1.88108 A22 2.11875 -0.00002 0.00000 -0.01051 -0.01099 2.10775 A23 2.00130 0.00000 0.00000 0.00219 0.00194 2.00324 A24 1.63923 -0.00152 0.00000 0.01365 0.01356 1.65279 A25 2.05426 -0.00006 0.00000 0.00247 0.00297 2.05723 A26 1.71890 0.00194 0.00000 0.01864 0.01906 1.73796 A27 1.79391 -0.00034 0.00000 -0.02196 -0.02189 1.77201 A28 2.06652 -0.00102 0.00000 -0.00426 -0.00508 2.06144 A29 2.09708 0.00009 0.00000 0.00094 0.00136 2.09843 A30 2.10270 0.00084 0.00000 0.00206 0.00250 2.10520 A31 1.83871 0.00327 0.00000 0.00097 -0.00032 1.83839 A32 1.90233 -0.00036 0.00000 0.00137 0.00109 1.90342 A33 2.36341 -0.00052 0.00000 -0.00579 -0.00588 2.35753 A34 2.01280 0.00093 0.00000 0.00732 0.00725 2.02005 A35 1.77182 0.00068 0.00000 -0.01936 -0.01938 1.75244 A36 1.83801 0.00090 0.00000 0.01239 0.01166 1.84967 A37 1.34744 0.00029 0.00000 0.06733 0.06843 1.41587 A38 1.87345 0.00025 0.00000 -0.00334 -0.00323 1.87022 A39 2.12055 -0.00048 0.00000 0.00473 0.00414 2.12469 A40 2.26513 -0.00024 0.00000 -0.01765 -0.01993 2.24520 A41 1.91520 -0.00190 0.00000 -0.01574 -0.01550 1.89970 A42 1.72898 0.00169 0.00000 0.00335 0.00254 1.73152 A43 1.47842 0.00131 0.00000 0.05395 0.05483 1.53325 A44 1.85837 0.00028 0.00000 -0.00114 -0.00105 1.85732 A45 2.21245 -0.00025 0.00000 -0.01067 -0.01212 2.20033 A46 2.12742 -0.00056 0.00000 -0.00882 -0.00879 2.11863 A47 1.89975 -0.00037 0.00000 0.00240 0.00217 1.90192 A48 2.34448 -0.00020 0.00000 0.00754 0.00762 2.35210 A49 2.03846 0.00058 0.00000 -0.00954 -0.00947 2.02900 A50 1.87463 0.00037 0.00000 0.00647 0.00622 1.88085 A51 1.90386 -0.00152 0.00000 -0.05083 -0.05180 1.85206 D1 0.33248 0.00281 0.00000 0.09927 0.09859 0.43107 D2 -3.01342 -0.00015 0.00000 0.01777 0.01788 -2.99553 D3 -1.18433 -0.00001 0.00000 0.01847 0.01896 -1.16537 D4 -2.92129 0.00227 0.00000 0.07382 0.07305 -2.84824 D5 0.01599 -0.00069 0.00000 -0.00768 -0.00765 0.00834 D6 1.84507 -0.00055 0.00000 -0.00698 -0.00658 1.83850 D7 0.13556 -0.00057 0.00000 -0.02783 -0.02834 0.10722 D8 3.08169 -0.00098 0.00000 -0.03476 -0.03492 3.04678 D9 -2.89504 -0.00004 0.00000 -0.00235 -0.00270 -2.89774 D10 0.05110 -0.00045 0.00000 -0.00929 -0.00928 0.04182 D11 -0.37483 -0.00322 0.00000 -0.09538 -0.09453 -0.46936 D12 1.79854 -0.00367 0.00000 -0.11147 -0.11089 1.68765 D13 -2.49186 -0.00346 0.00000 -0.10276 -0.10206 -2.59392 D14 2.96165 -0.00039 0.00000 -0.01720 -0.01688 2.94476 D15 -1.14817 -0.00085 0.00000 -0.03329 -0.03325 -1.18142 D16 0.84461 -0.00063 0.00000 -0.02459 -0.02441 0.82020 D17 1.11795 0.00128 0.00000 -0.00479 -0.00461 1.11333 D18 -2.99187 0.00083 0.00000 -0.02088 -0.02098 -3.01285 D19 -0.99909 0.00104 0.00000 -0.01218 -0.01214 -1.01123 D20 -0.85611 -0.00166 0.00000 -0.01975 -0.01894 -0.87506 D21 1.09493 -0.00084 0.00000 -0.02659 -0.02605 1.06888 D22 -2.95110 -0.00110 0.00000 -0.03442 -0.03297 -2.98407 D23 -3.01447 -0.00106 0.00000 0.00726 0.00691 -3.00755 D24 -1.06342 -0.00023 0.00000 0.00042 -0.00019 -1.06361 D25 1.17374 -0.00049 0.00000 -0.00741 -0.00711 1.16663 D26 1.24609 -0.00095 0.00000 -0.00666 -0.00662 1.23947 D27 -3.08605 -0.00012 0.00000 -0.01350 -0.01372 -3.09977 D28 -0.84889 -0.00039 0.00000 -0.02133 -0.02064 -0.86953 D29 -0.01816 0.00133 0.00000 0.02441 0.02451 0.00635 D30 2.14498 0.00018 0.00000 0.00271 0.00295 2.14794 D31 -2.09341 0.00094 0.00000 0.00648 0.00752 -2.08589 D32 -2.16904 0.00124 0.00000 0.03684 0.03677 -2.13227 D33 -0.00589 0.00009 0.00000 0.01514 0.01521 0.00932 D34 2.03890 0.00085 0.00000 0.01891 0.01978 2.05867 D35 2.10232 0.00114 0.00000 0.02969 0.02950 2.13182 D36 -2.01772 -0.00002 0.00000 0.00799 0.00795 -2.00978 D37 0.02707 0.00075 0.00000 0.01176 0.01251 0.03958 D38 0.46564 0.00094 0.00000 0.04131 0.04139 0.50703 D39 3.11129 0.00075 0.00000 0.02990 0.02987 3.14116 D40 -1.32196 -0.00039 0.00000 0.01256 0.01252 -1.30944 D41 -1.72167 0.00147 0.00000 0.06311 0.06322 -1.65845 D42 0.92399 0.00127 0.00000 0.05171 0.05170 0.97569 D43 2.77392 0.00014 0.00000 0.03436 0.03435 2.80827 D44 2.51864 0.00118 0.00000 0.06385 0.06482 2.58345 D45 -1.11890 0.00099 0.00000 0.05244 0.05330 -1.06560 D46 0.73104 -0.00014 0.00000 0.03510 0.03595 0.76698 D47 1.80815 -0.00298 0.00000 -0.04790 -0.04809 1.76007 D48 -0.33056 -0.00317 0.00000 -0.05507 -0.05551 -0.38607 D49 -2.38669 -0.00247 0.00000 -0.05001 -0.04961 -2.43629 D50 -0.54525 -0.00116 0.00000 -0.04344 -0.04318 -0.58843 D51 2.79245 -0.00066 0.00000 -0.03636 -0.03643 2.75602 D52 3.10662 -0.00098 0.00000 -0.03148 -0.03088 3.07574 D53 0.16113 -0.00048 0.00000 -0.02439 -0.02413 0.13700 D54 1.19845 -0.00174 0.00000 -0.01775 -0.01767 1.18078 D55 -1.74703 -0.00124 0.00000 -0.01066 -0.01092 -1.75796 D56 1.18219 -0.00004 0.00000 -0.01290 -0.01237 1.16982 D57 3.12377 0.00044 0.00000 -0.01755 -0.01719 3.10659 D58 -1.03882 0.00002 0.00000 -0.01949 -0.01789 -1.05671 D59 -0.95687 -0.00003 0.00000 -0.00841 -0.00787 -0.96474 D60 0.98471 0.00045 0.00000 -0.01306 -0.01269 0.97203 D61 3.10531 0.00004 0.00000 -0.01500 -0.01339 3.09192 D62 -3.06960 -0.00054 0.00000 -0.01085 -0.01076 -3.08036 D63 -1.12802 -0.00006 0.00000 -0.01550 -0.01558 -1.14359 D64 0.99258 -0.00047 0.00000 -0.01744 -0.01628 0.97630 D65 -0.60460 0.00257 0.00000 0.08805 0.08666 -0.51794 D66 1.86319 0.00178 0.00000 0.02436 0.02359 1.88678 D67 -0.06083 0.00043 0.00000 0.01974 0.01967 -0.04117 D68 -2.98992 0.00247 0.00000 0.09287 0.09338 -2.89654 D69 -1.39087 0.00247 0.00000 0.05996 0.05923 -1.33165 D70 2.96829 0.00112 0.00000 0.05534 0.05530 3.02359 D71 0.03920 0.00316 0.00000 0.12847 0.12901 0.16822 D72 0.14704 -0.00085 0.00000 -0.03093 -0.03093 0.11612 D73 -2.90728 -0.00130 0.00000 -0.05769 -0.05799 -2.96527 D74 -0.06734 0.00023 0.00000 0.01367 0.01333 -0.05402 D75 -1.92257 -0.00105 0.00000 0.01688 0.01725 -1.90532 D76 1.64964 0.00032 0.00000 0.06791 0.06802 1.71766 D77 1.81061 0.00146 0.00000 -0.00410 -0.00478 1.80583 D78 -0.04461 0.00018 0.00000 -0.00089 -0.00085 -0.04547 D79 -2.75559 0.00154 0.00000 0.05014 0.04992 -2.70567 D80 -1.56718 -0.00084 0.00000 -0.08144 -0.08105 -1.64823 D81 2.86078 -0.00211 0.00000 -0.07823 -0.07712 2.78366 D82 0.14980 -0.00075 0.00000 -0.02720 -0.02635 0.12345 D83 -1.84915 0.00058 0.00000 -0.00244 -0.00236 -1.85151 D84 1.32833 0.00032 0.00000 -0.01671 -0.01661 1.31172 D85 0.13724 -0.00074 0.00000 -0.01857 -0.01851 0.11872 D86 -2.96847 -0.00099 0.00000 -0.03284 -0.03277 -3.00124 D87 2.87400 -0.00194 0.00000 -0.06725 -0.06751 2.80649 D88 -0.23171 -0.00219 0.00000 -0.08152 -0.08176 -0.31347 D89 -1.09653 -0.00222 0.00000 -0.08653 -0.08395 -1.18048 D90 2.53601 -0.00086 0.00000 -0.02989 -0.02773 2.50829 D91 -0.17449 0.00099 0.00000 0.02993 0.02999 -0.14450 D92 2.93835 0.00119 0.00000 0.04171 0.04162 2.97997 Item Value Threshold Converged? Maximum Force 0.021806 0.000450 NO RMS Force 0.002536 0.000300 NO Maximum Displacement 0.174269 0.001800 NO RMS Displacement 0.035532 0.001200 NO Predicted change in Energy=-7.013500D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545456 1.077487 0.442838 2 6 0 -0.209959 1.096531 0.088157 3 6 0 0.647952 2.292049 0.298494 4 6 0 -0.110186 3.609202 0.301591 5 6 0 -1.583086 3.450556 0.100058 6 6 0 -2.239731 2.291465 0.515851 7 1 0 0.061282 4.171043 1.256806 8 1 0 0.303672 4.230446 -0.541823 9 1 0 1.211360 2.161277 1.263091 10 1 0 1.429546 2.326005 -0.510906 11 1 0 0.326257 0.154373 -0.111613 12 1 0 -2.089662 0.125071 0.538492 13 1 0 -3.323305 2.299395 0.708028 14 1 0 -2.155373 4.396934 0.099174 15 6 0 -1.836978 0.829668 -2.389087 16 6 0 -0.791488 1.822899 -2.043579 17 6 0 -1.439542 3.066060 -1.867571 18 6 0 -2.886946 2.835650 -2.172876 19 8 0 -3.099572 1.461936 -2.365260 20 8 0 -1.836233 -0.338858 -2.738724 21 8 0 -3.857391 3.551824 -2.300790 22 1 0 0.265618 1.625406 -2.215879 23 1 0 -0.980967 4.056357 -1.985540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381925 0.000000 3 C 2.511381 1.486444 0.000000 4 C 2.913681 2.523693 1.519762 0.000000 5 C 2.397993 2.725262 2.521715 1.495065 0.000000 6 C 1.400390 2.393902 2.895852 2.513424 1.395549 7 H 3.579699 3.300294 2.189329 1.121384 2.135677 8 H 3.785497 3.237610 2.140572 1.126308 2.140116 9 H 3.073671 2.129390 1.124711 2.183449 3.289956 10 H 3.364382 2.135055 1.125687 2.162757 3.273200 11 H 2.159367 1.102314 2.200303 3.506717 3.815130 12 H 1.101093 2.163289 3.499703 4.014177 3.392299 13 H 2.173506 3.394708 3.992324 3.493554 2.173283 14 H 3.392467 3.831113 3.511254 2.200974 1.105960 15 C 2.857657 2.975760 3.941641 4.236435 3.623446 16 C 2.703031 2.325958 2.788798 3.025703 2.805543 17 C 3.050186 3.035752 3.106214 2.601434 2.009976 18 C 3.425302 3.911913 4.347261 3.798917 2.691540 19 O 3.232413 3.808234 4.672111 4.545249 3.511714 20 O 3.494699 3.563196 4.724144 5.273513 4.741563 21 O 4.358312 5.003928 5.351769 4.562591 3.308594 22 H 3.263278 2.411320 2.629195 3.227125 3.480293 23 H 3.884499 3.695300 3.314057 2.487806 2.253722 6 7 8 9 10 6 C 0.000000 7 H 3.062105 0.000000 8 H 3.368563 1.815860 0.000000 9 H 3.533461 2.315572 2.891897 0.000000 10 H 3.810383 2.898468 2.212565 1.794939 0.000000 11 H 3.397819 4.251638 4.098776 2.588607 2.468333 12 H 2.171704 4.638149 4.873318 3.945621 4.281375 13 H 1.100512 3.906361 4.294886 4.570597 4.906740 14 H 2.147961 2.510917 2.546664 4.205682 4.184805 15 C 3.276848 5.297237 4.422676 4.940036 4.054229 16 C 2.977859 4.139268 3.041534 3.880717 2.745031 17 C 2.630780 3.638021 2.480363 4.200828 3.258817 18 C 2.818560 4.715723 3.845235 5.390432 4.653384 19 O 3.119014 5.518119 4.750963 5.677865 4.969724 20 O 4.204007 6.316964 5.503100 5.617208 4.767596 21 O 3.484078 5.328783 4.568253 6.350363 5.714719 22 H 3.766001 4.310634 3.096796 3.644835 2.180023 23 H 3.310028 3.407675 1.940342 4.353301 3.313493 11 12 13 14 15 11 H 0.000000 12 H 2.502031 0.000000 13 H 4.311871 2.505654 0.000000 14 H 4.919578 4.294896 2.476780 0.000000 15 C 3.212864 3.021758 3.736494 4.360987 0.000000 16 C 2.786722 3.351859 3.769414 3.616245 1.482880 17 C 3.831365 3.855024 3.281775 2.480267 2.330533 18 C 4.665053 3.915918 2.962699 2.852195 2.274455 19 O 4.304062 3.352447 3.193195 3.947045 1.412258 20 O 3.438219 3.319578 4.588230 5.530212 1.219713 21 O 5.817051 4.788426 3.302546 3.061193 3.391165 22 H 2.568180 3.922360 4.678019 4.347647 2.254798 23 H 4.521716 4.801557 3.978538 2.416869 3.362607 16 17 18 19 20 16 C 0.000000 17 C 1.412941 0.000000 18 C 2.330949 1.497089 0.000000 19 O 2.358183 2.361484 1.403322 0.000000 20 O 2.499582 3.536911 3.391413 2.231224 0.000000 21 O 3.529179 2.503925 1.212861 2.223978 4.406164 22 H 1.089112 2.259286 3.377158 3.372468 2.923949 23 H 2.242232 1.097677 2.271117 3.371008 4.540559 21 22 23 21 O 0.000000 22 H 4.551648 0.000000 23 H 2.937303 2.741633 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881704 -0.767319 1.407197 2 6 0 1.521574 -1.333654 0.321128 3 6 0 2.498447 -0.576983 -0.505118 4 6 0 2.276981 0.926550 -0.509452 5 6 0 1.118214 1.361580 0.329134 6 6 0 0.730718 0.624284 1.448865 7 1 0 3.193917 1.470316 -0.161529 8 1 0 2.082307 1.228613 -1.576893 9 1 0 3.535234 -0.819889 -0.143115 10 1 0 2.447599 -0.953555 -1.564731 11 1 0 1.534723 -2.428250 0.191573 12 1 0 0.384360 -1.398154 2.160260 13 1 0 0.148206 1.094527 2.255511 14 1 0 0.938512 2.452777 0.341088 15 6 0 -1.389660 -1.182673 -0.276428 16 6 0 -0.234433 -0.671104 -1.052754 17 6 0 -0.274786 0.739357 -0.979451 18 6 0 -1.506073 1.087591 -0.202314 19 8 0 -2.078444 -0.091885 0.298229 20 8 0 -1.888545 -2.280398 -0.092548 21 8 0 -2.090865 2.118661 0.054482 22 1 0 0.304194 -1.300203 -1.760058 23 1 0 0.157668 1.437021 -1.708247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2687178 0.8626415 0.6551441 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 469.8435613908 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001793 -0.002377 0.002757 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.445173486150E-01 A.U. after 15 cycles NFock= 14 Conv=0.23D-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 0.003358548 -0.001266019 0.003432022 2 6 -0.002809279 0.000478640 -0.001465416 3 6 0.001556520 -0.001580813 -0.000702009 4 6 0.001456750 -0.001816906 -0.002171595 5 6 -0.002879718 0.002828162 0.016131467 6 6 -0.000201342 0.001182089 -0.000920569 7 1 0.000725425 -0.001157241 0.000903753 8 1 0.002007765 0.004837963 0.005253708 9 1 -0.001699510 0.000054504 0.001244192 10 1 0.001039204 -0.000480878 0.000937641 11 1 -0.000782252 0.000179557 -0.001893793 12 1 0.000091608 -0.000046123 0.000801216 13 1 0.000045735 0.000114100 0.000656170 14 1 0.000192866 0.000455640 -0.002496054 15 6 0.003063465 0.003202048 -0.002924704 16 6 -0.003907313 0.003800037 0.004205038 17 6 0.002799448 -0.009073424 -0.008287925 18 6 0.011912893 -0.007361508 0.001071019 19 8 0.000262292 -0.002140521 -0.004096833 20 8 0.000110993 -0.003863072 0.002226368 21 8 -0.013119471 0.011275771 0.000006589 22 1 -0.000861843 0.001487871 -0.002702607 23 1 -0.002362781 -0.001109876 -0.009207679 ------------------------------------------------------------------- Cartesian Forces: Max 0.016131467 RMS 0.004306343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017154731 RMS 0.001933760 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 --- -0.03928 0.00400 0.01121 0.01179 0.01218 Eigenvalues --- 0.01316 0.01635 0.01952 0.02139 0.02585 Eigenvalues --- 0.02824 0.03166 0.03400 0.03596 0.03708 Eigenvalues --- 0.03915 0.04089 0.04329 0.04514 0.04836 Eigenvalues --- 0.05048 0.05406 0.06182 0.06376 0.07104 Eigenvalues --- 0.09087 0.09288 0.09977 0.10284 0.10520 Eigenvalues --- 0.11270 0.11300 0.13016 0.14378 0.15088 Eigenvalues --- 0.16325 0.17687 0.19756 0.20876 0.27213 Eigenvalues --- 0.28133 0.31590 0.34293 0.35648 0.38604 Eigenvalues --- 0.39197 0.39382 0.39795 0.40102 0.40512 Eigenvalues --- 0.40882 0.41342 0.43533 0.44144 0.46334 Eigenvalues --- 0.49265 0.50506 0.51530 0.57202 0.62539 Eigenvalues --- 0.67154 0.68971 0.769911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 R17 D68 1 0.59700 0.37436 0.20047 0.18736 -0.18436 D80 D1 D82 A37 D11 1 0.17477 -0.14026 0.14007 -0.13675 0.12875 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.5818 Tangent TS vect // Eig F Eigenval 1 R1 0.00870 0.00719 0.01099 0.01179 2 R2 -0.01940 0.00472 0.00064 0.00400 3 R3 0.00844 -0.00056 -0.00029 0.01121 4 R4 0.05567 0.00851 0.00747 -0.03928 5 R5 0.01004 -0.00009 0.00150 0.01218 6 R6 0.07733 -0.06740 0.00274 0.01316 7 R7 0.07504 0.00619 -0.00186 0.01635 8 R8 0.01624 0.00314 -0.00106 0.01952 9 R9 0.01677 -0.00850 0.00057 0.02139 10 R10 0.03251 -0.00905 -0.00217 0.02585 11 R11 0.01534 0.00928 0.00063 0.02824 12 R12 -0.00812 -0.02264 -0.00258 0.03166 13 R13 0.01439 -0.00645 -0.00159 0.03400 14 R14 0.01099 0.00048 0.00134 0.03596 15 R15 0.11537 0.14689 0.00036 0.03708 16 R16 0.00831 0.00009 0.00241 0.03915 17 R17 0.49634 0.40457 0.00152 0.04089 18 R18 0.04151 0.00240 0.00016 0.04329 19 R19 0.03041 0.00040 0.00249 0.04514 20 R20 -0.09969 0.00380 0.00102 0.04836 21 R21 -0.03711 -0.01627 0.00257 0.05048 22 R22 0.00669 0.00377 0.00128 0.05406 23 R23 0.03548 -0.00433 0.00145 0.06182 24 R24 0.02130 -0.00265 -0.00093 0.06376 25 R25 0.01612 0.00177 0.00022 0.07104 26 R26 -0.11387 0.03540 -0.00085 0.09087 27 A1 -0.00910 -0.00236 0.00180 0.09288 28 A2 0.00201 0.00237 -0.00219 0.09977 29 A3 0.00426 0.00279 0.00096 0.10284 30 A4 -0.01902 -0.03985 -0.00054 0.10520 31 A5 -0.00525 0.01011 0.00084 0.11270 32 A6 0.05635 0.09349 -0.00055 0.11300 33 A7 -0.00401 0.02008 -0.00132 0.13016 34 A8 0.06861 0.03951 0.00080 0.14378 35 A9 -0.02507 -0.10739 -0.00112 0.15088 36 A10 -0.04037 -0.01171 -0.00063 0.16325 37 A11 0.00915 -0.03002 0.00309 0.17687 38 A12 0.01159 0.03242 0.00118 0.19756 39 A13 0.01459 -0.03710 0.00536 0.20876 40 A14 0.01399 0.02922 -0.00161 0.27213 41 A15 -0.00663 0.02074 -0.00437 0.28133 42 A16 -0.02300 0.00238 -0.00451 0.31590 43 A17 0.01451 -0.05755 -0.00056 0.34293 44 A18 0.02002 0.06208 -0.00095 0.35648 45 A19 0.00605 -0.02861 0.00180 0.38604 46 A20 -0.01737 0.02787 0.00000 0.39197 47 A21 0.00005 -0.00317 -0.00281 0.39382 48 A22 -0.03173 -0.01932 -0.00180 0.39795 49 A23 -0.02188 0.01557 -0.00085 0.40102 50 A24 0.08554 0.01211 -0.00092 0.40512 51 A25 -0.01631 0.04603 -0.00134 0.40882 52 A26 0.07819 0.01392 0.00105 0.41342 53 A27 -0.02744 -0.11534 -0.00152 0.43533 54 A28 -0.01065 -0.00412 0.00299 0.44144 55 A29 0.00344 0.00291 -0.00451 0.46334 56 A30 0.00169 0.00742 -0.00239 0.49265 57 A31 0.03015 -0.05450 0.00240 0.50506 58 A32 -0.03611 0.00032 -0.00124 0.51530 59 A33 0.04660 -0.00155 0.00730 0.57202 60 A34 -0.00920 0.00328 0.01085 0.62539 61 A35 0.08295 -0.02074 -0.00141 0.67154 62 A36 0.03051 0.00321 -0.00436 0.68971 63 A37 0.02726 0.04779 0.00663 0.76991 64 A38 0.01958 0.00083 0.000001000.00000 65 A39 -0.06654 -0.00731 0.000001000.00000 66 A40 0.00101 -0.00523 0.000001000.00000 67 A41 -0.05181 -0.00348 0.000001000.00000 68 A42 0.12499 -0.00354 0.000001000.00000 69 A43 0.11586 0.04408 0.000001000.00000 70 A44 0.01660 0.00596 0.000001000.00000 71 A45 -0.04156 -0.01605 0.000001000.00000 72 A46 -0.07171 -0.01064 0.000001000.00000 73 A47 -0.02807 0.00121 0.000001000.00000 74 A48 0.04441 -0.02004 0.000001000.00000 75 A49 -0.01628 0.01892 0.000001000.00000 76 A50 0.02924 -0.00092 0.000001000.00000 77 A51 -0.09246 -0.03701 0.000001000.00000 78 D1 0.14660 0.15155 0.000001000.00000 79 D2 0.02637 0.11403 0.000001000.00000 80 D3 0.03034 0.04660 0.000001000.00000 81 D4 0.12335 0.17505 0.000001000.00000 82 D5 0.00312 0.13752 0.000001000.00000 83 D6 0.00709 0.07010 0.000001000.00000 84 D7 0.01208 -0.07130 0.000001000.00000 85 D8 -0.01821 -0.03625 0.000001000.00000 86 D9 0.03532 -0.09457 0.000001000.00000 87 D10 0.00503 -0.05953 0.000001000.00000 88 D11 -0.13800 -0.12083 0.000001000.00000 89 D12 -0.14029 -0.20009 0.000001000.00000 90 D13 -0.13718 -0.17451 0.000001000.00000 91 D14 -0.02299 -0.08400 0.000001000.00000 92 D15 -0.02528 -0.16326 0.000001000.00000 93 D16 -0.02217 -0.13768 0.000001000.00000 94 D17 -0.02879 0.01332 0.000001000.00000 95 D18 -0.03108 -0.06594 0.000001000.00000 96 D19 -0.02797 -0.04036 0.000001000.00000 97 D20 -0.08057 -0.05199 0.000001000.00000 98 D21 -0.01842 -0.05798 0.000001000.00000 99 D22 -0.01005 -0.05181 0.000001000.00000 100 D23 -0.06381 -0.01500 0.000001000.00000 101 D24 -0.00166 -0.02098 0.000001000.00000 102 D25 0.00672 -0.01482 0.000001000.00000 103 D26 -0.07445 -0.03128 0.000001000.00000 104 D27 -0.01229 -0.03726 0.000001000.00000 105 D28 -0.00392 -0.03109 0.000001000.00000 106 D29 -0.00693 0.02112 0.000001000.00000 107 D30 -0.00483 -0.05881 0.000001000.00000 108 D31 0.01503 -0.05718 0.000001000.00000 109 D32 -0.00082 0.09770 0.000001000.00000 110 D33 0.00128 0.01777 0.000001000.00000 111 D34 0.02114 0.01940 0.000001000.00000 112 D35 -0.00902 0.07653 0.000001000.00000 113 D36 -0.00692 -0.00340 0.000001000.00000 114 D37 0.01294 -0.00177 0.000001000.00000 115 D38 0.14837 0.05373 0.000001000.00000 116 D39 0.00127 0.15403 0.000001000.00000 117 D40 0.00871 0.03404 0.000001000.00000 118 D41 0.14111 0.14819 0.000001000.00000 119 D42 -0.00598 0.24850 0.000001000.00000 120 D43 0.00145 0.12851 0.000001000.00000 121 D44 0.14726 0.15238 0.000001000.00000 122 D45 0.00016 0.25269 0.000001000.00000 123 D46 0.00760 0.13270 0.000001000.00000 124 D47 -0.07103 -0.09700 0.000001000.00000 125 D48 -0.04517 -0.15347 0.000001000.00000 126 D49 -0.04304 -0.13283 0.000001000.00000 127 D50 -0.16499 -0.03134 0.000001000.00000 128 D51 -0.13478 -0.06597 0.000001000.00000 129 D52 -0.01176 -0.12536 0.000001000.00000 130 D53 0.01844 -0.16000 0.000001000.00000 131 D54 -0.02148 -0.01352 0.000001000.00000 132 D55 0.00872 -0.04815 0.000001000.00000 133 D56 0.01156 -0.03531 0.000001000.00000 134 D57 0.06749 -0.03133 0.000001000.00000 135 D58 0.02099 -0.03496 0.000001000.00000 136 D59 0.00692 -0.02121 0.000001000.00000 137 D60 0.06285 -0.01723 0.000001000.00000 138 D61 0.01635 -0.02086 0.000001000.00000 139 D62 0.00653 -0.03818 0.000001000.00000 140 D63 0.06245 -0.03421 0.000001000.00000 141 D64 0.01595 -0.03783 0.000001000.00000 142 D65 0.16831 0.16468 0.000001000.00000 143 D66 0.08983 0.00861 0.000001000.00000 144 D67 0.01741 0.01310 0.000001000.00000 145 D68 0.16314 0.05158 0.000001000.00000 146 D69 0.11114 0.04482 0.000001000.00000 147 D70 0.03871 0.04932 0.000001000.00000 148 D71 0.18444 0.08780 0.000001000.00000 149 D72 -0.01465 -0.03856 0.000001000.00000 150 D73 -0.03442 -0.06673 0.000001000.00000 151 D74 0.00372 0.03431 0.000001000.00000 152 D75 -0.12403 0.03711 0.000001000.00000 153 D76 0.09542 0.08227 0.000001000.00000 154 D77 0.11645 0.01277 0.000001000.00000 155 D78 -0.01130 0.01557 0.000001000.00000 156 D79 0.20815 0.06073 0.000001000.00000 157 D80 -0.05707 -0.02958 0.000001000.00000 158 D81 -0.18483 -0.02678 0.000001000.00000 159 D82 0.03462 0.01838 0.000001000.00000 160 D83 0.00360 -0.03636 0.000001000.00000 161 D84 0.00080 -0.04182 0.000001000.00000 162 D85 0.00090 -0.03972 0.000001000.00000 163 D86 -0.00190 -0.04518 0.000001000.00000 164 D87 -0.19745 -0.08443 0.000001000.00000 165 D88 -0.20025 -0.08989 0.000001000.00000 166 D89 -0.16647 -0.12142 0.000001000.00000 167 D90 0.05983 -0.07378 0.000001000.00000 168 D91 0.00842 0.04845 0.000001000.00000 169 D92 0.01152 0.05227 0.000001000.00000 RFO step: Lambda0=1.836762001D-02 Lambda=-1.58199863D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.04321396 RMS(Int)= 0.00163320 Iteration 2 RMS(Cart)= 0.00178865 RMS(Int)= 0.00068771 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00068771 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61146 -0.00152 0.00000 -0.03010 -0.02961 2.58185 R2 2.64635 0.00140 0.00000 0.02112 0.02163 2.66798 R3 2.08076 0.00006 0.00000 0.00121 0.00121 2.08197 R4 2.80897 -0.00030 0.00000 -0.00766 -0.00745 2.80153 R5 2.08307 -0.00019 0.00000 0.00060 0.00060 2.08368 R6 4.39542 0.00289 0.00000 0.19040 0.18912 4.58455 R7 2.87193 -0.00005 0.00000 0.00159 0.00235 2.87429 R8 2.12540 0.00021 0.00000 -0.00003 -0.00003 2.12536 R9 2.12724 0.00003 0.00000 0.00540 0.00540 2.13264 R10 2.82526 0.00046 0.00000 -0.00330 -0.00413 2.82113 R11 2.11911 0.00030 0.00000 -0.00268 -0.00268 2.11642 R12 2.12841 0.00193 0.00000 0.00683 0.00727 2.13569 R13 2.63721 -0.00045 0.00000 -0.02587 -0.02577 2.61144 R14 2.08996 0.00029 0.00000 -0.00173 -0.00173 2.08823 R15 3.79831 0.01141 0.00000 0.03381 0.03449 3.83280 R16 2.07967 0.00007 0.00000 0.00168 0.00168 2.08134 R17 3.66671 0.00658 0.00000 -0.14662 -0.14557 3.52115 R18 2.80224 -0.00109 0.00000 -0.00233 -0.00230 2.79994 R19 2.66878 0.00053 0.00000 0.00722 0.00704 2.67582 R20 2.30492 0.00306 0.00000 0.01150 0.01150 2.31642 R21 2.67007 -0.00418 0.00000 -0.02972 -0.03066 2.63941 R22 2.05812 -0.00068 0.00000 -0.00366 -0.00366 2.05446 R23 2.82909 0.00046 0.00000 0.00236 0.00247 2.83155 R24 2.07431 0.00133 0.00000 -0.00471 -0.00550 2.06881 R25 2.65189 0.00264 0.00000 0.00521 0.00503 2.65692 R26 2.29198 0.01715 0.00000 0.00642 0.00642 2.29839 A1 2.07208 -0.00009 0.00000 0.00313 0.00232 2.07440 A2 2.10814 0.00009 0.00000 0.00543 0.00560 2.11374 A3 2.09471 -0.00004 0.00000 -0.01219 -0.01195 2.08276 A4 2.13239 0.00002 0.00000 0.02675 0.02380 2.15618 A5 2.09999 0.00011 0.00000 0.00036 0.00138 2.10137 A6 1.56871 0.00192 0.00000 -0.06984 -0.06831 1.50040 A7 2.01786 -0.00041 0.00000 -0.01364 -0.01308 2.00478 A8 1.59362 0.00030 0.00000 -0.03349 -0.03297 1.56065 A9 1.79511 -0.00128 0.00000 0.06037 0.05976 1.85487 A10 1.99262 -0.00007 0.00000 0.00888 0.00842 2.00104 A11 1.89332 -0.00015 0.00000 0.01197 0.01224 1.90556 A12 1.89996 -0.00004 0.00000 -0.01751 -0.01796 1.88200 A13 1.92721 -0.00011 0.00000 0.01750 0.01664 1.94385 A14 1.89831 0.00023 0.00000 -0.01235 -0.01160 1.88671 A15 1.84664 0.00016 0.00000 -0.01050 -0.01039 1.83625 A16 1.98146 -0.00013 0.00000 0.00173 0.00085 1.98231 A17 1.93873 0.00014 0.00000 0.02968 0.02889 1.96762 A18 1.86838 0.00001 0.00000 -0.03053 -0.02829 1.84009 A19 1.89508 -0.00059 0.00000 0.01146 0.01175 1.90683 A20 1.89609 0.00049 0.00000 -0.00861 -0.01034 1.88575 A21 1.88108 0.00012 0.00000 -0.00561 -0.00567 1.87541 A22 2.10775 -0.00015 0.00000 0.01816 0.01767 2.12542 A23 2.00324 0.00000 0.00000 -0.01117 -0.01143 1.99181 A24 1.65279 -0.00096 0.00000 -0.01250 -0.01276 1.64003 A25 2.05723 0.00047 0.00000 -0.01984 -0.01942 2.03781 A26 1.73796 0.00027 0.00000 -0.01467 -0.01416 1.72380 A27 1.77201 0.00001 0.00000 0.05549 0.05585 1.82786 A28 2.06144 -0.00029 0.00000 0.00780 0.00674 2.06818 A29 2.09843 0.00000 0.00000 -0.01373 -0.01327 2.08517 A30 2.10520 0.00029 0.00000 0.00121 0.00158 2.10678 A31 1.83839 0.00101 0.00000 0.04575 0.04469 1.88307 A32 1.90342 0.00008 0.00000 -0.00552 -0.00554 1.89788 A33 2.35753 -0.00037 0.00000 -0.00213 -0.00213 2.35539 A34 2.02005 0.00031 0.00000 0.00804 0.00806 2.02811 A35 1.75244 -0.00013 0.00000 0.00748 0.00767 1.76011 A36 1.84967 0.00084 0.00000 -0.00083 -0.00178 1.84789 A37 1.41587 0.00011 0.00000 -0.05166 -0.05122 1.36465 A38 1.87022 0.00112 0.00000 0.00768 0.00787 1.87808 A39 2.12469 -0.00111 0.00000 0.00541 0.00484 2.12953 A40 2.24520 -0.00035 0.00000 0.00271 0.00169 2.24689 A41 1.89970 -0.00084 0.00000 -0.00733 -0.00729 1.89241 A42 1.73152 0.00064 0.00000 0.00039 0.00067 1.73218 A43 1.53325 0.00046 0.00000 -0.02370 -0.02363 1.50962 A44 1.85732 0.00092 0.00000 0.00472 0.00459 1.86191 A45 2.20033 -0.00004 0.00000 0.02206 0.02115 2.22148 A46 2.11863 -0.00109 0.00000 -0.01171 -0.01126 2.10737 A47 1.90192 -0.00104 0.00000 -0.00583 -0.00575 1.89617 A48 2.35210 -0.00132 0.00000 0.00332 0.00326 2.35536 A49 2.02900 0.00236 0.00000 0.00238 0.00233 2.03132 A50 1.88085 -0.00093 0.00000 -0.00372 -0.00400 1.87685 A51 1.85206 -0.00068 0.00000 0.00390 0.00234 1.85440 D1 0.43107 0.00162 0.00000 -0.11363 -0.11433 0.31675 D2 -2.99553 0.00036 0.00000 -0.05887 -0.05869 -3.05423 D3 -1.16537 0.00005 0.00000 -0.03049 -0.02969 -1.19507 D4 -2.84824 0.00127 0.00000 -0.14462 -0.14552 -2.99377 D5 0.00834 0.00001 0.00000 -0.08985 -0.08989 -0.08155 D6 1.83850 -0.00030 0.00000 -0.06147 -0.06089 1.77761 D7 0.10722 -0.00058 0.00000 0.04357 0.04323 0.15045 D8 3.04678 -0.00057 0.00000 0.01775 0.01792 3.06470 D9 -2.89774 -0.00024 0.00000 0.07289 0.07246 -2.82527 D10 0.04182 -0.00023 0.00000 0.04707 0.04716 0.08898 D11 -0.46936 -0.00171 0.00000 0.08976 0.09084 -0.37852 D12 1.68765 -0.00202 0.00000 0.12782 0.12854 1.81619 D13 -2.59392 -0.00193 0.00000 0.11259 0.11325 -2.48067 D14 2.94476 -0.00058 0.00000 0.03564 0.03618 2.98094 D15 -1.18142 -0.00089 0.00000 0.07370 0.07389 -1.10753 D16 0.82020 -0.00080 0.00000 0.05847 0.05859 0.87879 D17 1.11333 0.00075 0.00000 -0.01305 -0.01231 1.10103 D18 -3.01285 0.00045 0.00000 0.02502 0.02540 -2.98745 D19 -1.01123 0.00054 0.00000 0.00978 0.01011 -1.00112 D20 -0.87506 -0.00187 0.00000 0.02562 0.02649 -0.84857 D21 1.06888 -0.00045 0.00000 0.03654 0.03741 1.10629 D22 -2.98407 -0.00076 0.00000 0.02688 0.02793 -2.95613 D23 -3.00755 -0.00194 0.00000 0.00105 0.00026 -3.00729 D24 -1.06361 -0.00052 0.00000 0.01196 0.01118 -1.05244 D25 1.16663 -0.00084 0.00000 0.00231 0.00170 1.16833 D26 1.23947 -0.00142 0.00000 0.01564 0.01548 1.25495 D27 -3.09977 0.00000 0.00000 0.02656 0.02639 -3.07338 D28 -0.86953 -0.00031 0.00000 0.01690 0.01692 -0.85262 D29 0.00635 0.00075 0.00000 -0.00370 -0.00335 0.00300 D30 2.14794 -0.00002 0.00000 0.03537 0.03600 2.18393 D31 -2.08589 0.00021 0.00000 0.02670 0.02758 -2.05831 D32 -2.13227 0.00108 0.00000 -0.03938 -0.03936 -2.17163 D33 0.00932 0.00032 0.00000 -0.00031 -0.00002 0.00930 D34 2.05867 0.00055 0.00000 -0.00899 -0.00843 2.05024 D35 2.13182 0.00082 0.00000 -0.02936 -0.02927 2.10255 D36 -2.00978 0.00005 0.00000 0.00971 0.01007 -1.99971 D37 0.03958 0.00028 0.00000 0.00103 0.00166 0.04123 D38 0.50703 0.00004 0.00000 -0.06216 -0.06235 0.44467 D39 3.14116 0.00083 0.00000 -0.09469 -0.09495 3.04622 D40 -1.30944 0.00037 0.00000 -0.04106 -0.04123 -1.35067 D41 -1.65845 0.00039 0.00000 -0.11047 -0.11007 -1.76852 D42 0.97569 0.00118 0.00000 -0.14300 -0.14266 0.83303 D43 2.80827 0.00072 0.00000 -0.08937 -0.08895 2.71932 D44 2.58345 0.00031 0.00000 -0.10537 -0.10402 2.47943 D45 -1.06560 0.00110 0.00000 -0.13790 -0.13662 -1.20221 D46 0.76698 0.00063 0.00000 -0.08427 -0.08290 0.68408 D47 1.76007 -0.00217 0.00000 0.06120 0.06288 1.82295 D48 -0.38607 -0.00230 0.00000 0.08249 0.08393 -0.30214 D49 -2.43629 -0.00193 0.00000 0.07661 0.07863 -2.35766 D50 -0.58843 -0.00012 0.00000 0.04476 0.04529 -0.54314 D51 2.75602 -0.00009 0.00000 0.07248 0.07270 2.82872 D52 3.07574 -0.00079 0.00000 0.07538 0.07608 -3.13136 D53 0.13700 -0.00077 0.00000 0.10310 0.10349 0.24050 D54 1.18078 -0.00114 0.00000 0.02565 0.02570 1.20648 D55 -1.75796 -0.00111 0.00000 0.05337 0.05310 -1.70485 D56 1.16982 -0.00025 0.00000 0.02240 0.02298 1.19280 D57 3.10659 0.00078 0.00000 0.02553 0.02608 3.13267 D58 -1.05671 -0.00022 0.00000 0.00971 0.01092 -1.04579 D59 -0.96474 0.00009 0.00000 0.00975 0.01056 -0.95418 D60 0.97203 0.00112 0.00000 0.01288 0.01367 0.98569 D61 3.09192 0.00013 0.00000 -0.00294 -0.00150 3.09042 D62 -3.08036 -0.00051 0.00000 0.01816 0.01839 -3.06197 D63 -1.14359 0.00052 0.00000 0.02129 0.02149 -1.12210 D64 0.97630 -0.00047 0.00000 0.00548 0.00633 0.98263 D65 -0.51794 0.00145 0.00000 -0.10530 -0.10613 -0.62407 D66 1.88678 0.00147 0.00000 0.00064 -0.00005 1.88673 D67 -0.04117 0.00026 0.00000 -0.00382 -0.00371 -0.04487 D68 -2.89654 0.00136 0.00000 -0.05523 -0.05546 -2.95200 D69 -1.33165 0.00190 0.00000 0.00773 0.00724 -1.32441 D70 3.02359 0.00069 0.00000 0.00326 0.00358 3.02718 D71 0.16822 0.00179 0.00000 -0.04814 -0.04817 0.12004 D72 0.11612 -0.00081 0.00000 0.01306 0.01298 0.12910 D73 -2.96527 -0.00112 0.00000 0.00788 0.00761 -2.95766 D74 -0.05402 0.00037 0.00000 -0.01820 -0.01804 -0.07205 D75 -1.90532 -0.00041 0.00000 -0.01775 -0.01783 -1.92314 D76 1.71766 0.00028 0.00000 -0.04480 -0.04540 1.67226 D77 1.80583 0.00100 0.00000 -0.00718 -0.00710 1.79874 D78 -0.04547 0.00022 0.00000 -0.00673 -0.00689 -0.05236 D79 -2.70567 0.00091 0.00000 -0.03378 -0.03447 -2.74014 D80 -1.64823 -0.00034 0.00000 0.04962 0.05006 -1.59817 D81 2.78366 -0.00112 0.00000 0.05007 0.05027 2.83393 D82 0.12345 -0.00043 0.00000 0.02303 0.02269 0.14615 D83 -1.85151 -0.00038 0.00000 0.02144 0.02147 -1.83003 D84 1.31172 -0.00022 0.00000 0.02937 0.02951 1.34123 D85 0.11872 -0.00077 0.00000 0.01506 0.01519 0.13391 D86 -3.00124 -0.00061 0.00000 0.02298 0.02323 -2.97801 D87 2.80649 -0.00111 0.00000 0.05164 0.05111 2.85759 D88 -0.31347 -0.00095 0.00000 0.05956 0.05915 -0.25432 D89 -1.18048 -0.00102 0.00000 0.06485 0.06450 -1.11597 D90 2.50829 -0.00078 0.00000 0.02810 0.02784 2.53612 D91 -0.14450 0.00109 0.00000 -0.01679 -0.01674 -0.16124 D92 2.97997 0.00092 0.00000 -0.02302 -0.02305 2.95692 Item Value Threshold Converged? Maximum Force 0.017155 0.000450 NO RMS Force 0.001934 0.000300 NO Maximum Displacement 0.263042 0.001800 NO RMS Displacement 0.043379 0.001200 NO Predicted change in Energy= 3.977961D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526173 1.055711 0.431806 2 6 0 -0.186146 1.082919 0.166762 3 6 0 0.655218 2.293570 0.322474 4 6 0 -0.111402 3.606931 0.293534 5 6 0 -1.583723 3.435166 0.116177 6 6 0 -2.232475 2.276368 0.498263 7 1 0 0.080329 4.240054 1.197255 8 1 0 0.286254 4.167498 -0.603621 9 1 0 1.269947 2.198325 1.259476 10 1 0 1.403264 2.305539 -0.522452 11 1 0 0.374287 0.143586 0.027582 12 1 0 -2.086384 0.107052 0.436304 13 1 0 -3.324824 2.263409 0.638574 14 1 0 -2.160085 4.375174 0.189055 15 6 0 -1.860728 0.844235 -2.396956 16 6 0 -0.814356 1.835096 -2.052527 17 6 0 -1.443572 3.069183 -1.873829 18 6 0 -2.894812 2.860771 -2.183106 19 8 0 -3.122902 1.485168 -2.363331 20 8 0 -1.859460 -0.330661 -2.746526 21 8 0 -3.855933 3.591704 -2.328922 22 1 0 0.244295 1.623468 -2.180657 23 1 0 -0.990807 4.062507 -1.956404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366258 0.000000 3 C 2.510521 1.482503 0.000000 4 C 2.920516 2.528298 1.521007 0.000000 5 C 2.400987 2.736576 2.521638 1.492879 0.000000 6 C 1.411836 2.392003 2.893091 2.512223 1.381913 7 H 3.647849 3.331730 2.210100 1.119963 2.141412 8 H 3.747028 3.214231 2.122591 1.130157 2.133363 9 H 3.131915 2.135032 1.124694 2.196665 3.313660 10 H 3.324797 2.120386 1.128545 2.157236 3.256685 11 H 2.146419 1.102634 2.188222 3.507332 3.830946 12 H 1.101731 2.153108 3.508590 4.021205 3.381049 13 H 2.176335 3.386364 3.992689 3.500026 2.162717 14 H 3.388157 3.838734 3.503828 2.190483 1.105043 15 C 2.856316 3.071456 3.978173 4.234544 3.620151 16 C 2.699265 2.426038 2.830279 3.022838 2.802754 17 C 3.062163 3.112937 3.135322 2.600252 2.028228 18 C 3.459650 4.002438 4.382050 3.799720 2.708429 19 O 3.247578 3.897141 4.705449 4.542019 3.509917 20 O 3.483518 3.644919 4.756990 5.272789 4.738413 21 O 4.413690 5.098017 5.391246 4.571544 3.341549 22 H 3.206535 2.447008 2.623654 3.190967 3.449543 23 H 3.876981 3.746099 3.321418 2.458277 2.245150 6 7 8 9 10 6 C 0.000000 7 H 3.113474 0.000000 8 H 3.336843 1.814063 0.000000 9 H 3.585038 2.363836 2.883821 0.000000 10 H 3.776415 2.906871 2.172830 1.790122 0.000000 11 H 3.400809 4.270316 4.074069 2.557679 2.456699 12 H 2.175112 4.728150 4.816439 4.039306 4.234407 13 H 1.101399 3.976721 4.267141 4.636989 4.868734 14 H 2.122696 2.460524 2.579931 4.201142 4.181757 15 C 3.251383 5.312028 4.343922 5.000418 4.037675 16 C 2.951662 4.140697 2.958171 3.930092 2.735011 17 C 2.622545 3.622812 2.410814 4.235467 3.242506 18 C 2.823111 4.709642 3.784375 5.443843 4.641068 19 O 3.099608 5.525201 4.681220 5.738505 4.954595 20 O 4.179042 6.340948 5.424903 5.677764 4.747780 21 O 3.515494 5.324325 4.523927 6.410363 5.707600 22 H 3.706384 4.275944 2.993475 3.635511 2.134964 23 H 3.279851 3.335329 1.863311 4.350640 3.297685 11 12 13 14 15 11 H 0.000000 12 H 2.494652 0.000000 13 H 4.307015 2.494899 0.000000 14 H 4.935124 4.275913 2.453209 0.000000 15 C 3.371140 2.936277 3.656785 4.386867 0.000000 16 C 2.932734 3.286102 3.705122 3.645227 1.481665 17 C 3.934347 3.811055 3.240455 2.544503 2.323375 18 C 4.791372 3.885592 2.916098 2.908675 2.276286 19 O 4.443718 3.288088 3.107710 3.974144 1.415983 20 O 3.593078 3.220791 4.509478 5.554539 1.225799 21 O 5.944526 4.787544 3.294310 3.135272 3.396183 22 H 2.661441 3.818386 4.593060 4.355281 2.255019 23 H 4.599742 4.750891 3.926614 2.463325 3.362755 16 17 18 19 20 16 C 0.000000 17 C 1.396717 0.000000 18 C 2.323222 1.498394 0.000000 19 O 2.355511 2.359843 1.405983 0.000000 20 O 2.502874 3.534615 3.402151 2.245075 0.000000 21 O 3.523245 2.509905 1.216256 2.230698 4.421001 22 H 1.087173 2.243464 3.374155 3.374983 2.926536 23 H 2.236457 1.094765 2.262919 3.369584 4.547393 21 22 23 21 O 0.000000 22 H 4.550583 0.000000 23 H 2.927349 2.743115 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.910458 -0.804336 1.375908 2 6 0 1.629281 -1.316211 0.332864 3 6 0 2.534605 -0.503974 -0.514766 4 6 0 2.243533 0.988887 -0.504697 5 6 0 1.092313 1.366945 0.367342 6 6 0 0.710823 0.591569 1.445739 7 1 0 3.137252 1.602261 -0.222992 8 1 0 1.975560 1.250182 -1.571079 9 1 0 3.600607 -0.715716 -0.225384 10 1 0 2.437229 -0.873028 -1.576807 11 1 0 1.731392 -2.406942 0.207646 12 1 0 0.358228 -1.463649 2.064500 13 1 0 0.072465 1.008571 2.240527 14 1 0 0.932214 2.456672 0.456691 15 6 0 -1.376049 -1.198324 -0.289986 16 6 0 -0.238920 -0.643705 -1.061132 17 6 0 -0.303878 0.748352 -0.967463 18 6 0 -1.542030 1.069569 -0.187088 19 8 0 -2.082482 -0.128747 0.311648 20 8 0 -1.845300 -2.318442 -0.123487 21 8 0 -2.156917 2.087390 0.068320 22 1 0 0.343320 -1.252891 -1.748035 23 1 0 0.128521 1.480294 -1.657246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2689011 0.8531073 0.6480138 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 469.1469086426 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 -0.008573 -0.001013 -0.011511 Ang= -1.65 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) = -0.410816497611E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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 0.002115650 -0.002947703 0.000327676 2 6 0.001289194 -0.003615655 0.005387059 3 6 0.003722828 0.000831362 -0.000880583 4 6 0.004799774 -0.003638069 -0.007695146 5 6 -0.004797614 0.006864908 0.037454126 6 6 -0.003616755 0.001172326 -0.003205396 7 1 0.000760750 -0.003158507 0.001933624 8 1 0.003024597 0.006698676 0.007588713 9 1 -0.003264365 0.000619153 0.001699149 10 1 0.001416739 -0.000199130 0.001712975 11 1 -0.000698983 -0.000442171 -0.003226216 12 1 0.000334985 -0.000149949 0.003144157 13 1 0.000209832 0.000156469 0.001726252 14 1 -0.000270134 0.002355513 -0.007088045 15 6 0.000413798 -0.008601193 -0.004341193 16 6 -0.003196680 0.005062773 -0.004572644 17 6 -0.000489481 -0.009625695 -0.023216795 18 6 0.004306155 -0.005931942 0.001513219 19 8 0.002439061 -0.002537694 -0.005381242 20 8 -0.001293289 0.010585662 0.005876431 21 8 -0.005715902 0.005582564 0.000937841 22 1 0.000290312 -0.000098770 -0.001015939 23 1 -0.001780474 0.001017072 -0.008678021 ------------------------------------------------------------------- Cartesian Forces: Max 0.037454126 RMS 0.006662697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021825959 RMS 0.002592109 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03700 0.00185 0.00474 0.01123 0.01241 Eigenvalues --- 0.01386 0.01706 0.01938 0.02135 0.02542 Eigenvalues --- 0.02850 0.03010 0.03348 0.03560 0.03702 Eigenvalues --- 0.03937 0.04081 0.04308 0.04430 0.04845 Eigenvalues --- 0.04994 0.05431 0.06059 0.06356 0.07058 Eigenvalues --- 0.09090 0.09258 0.09971 0.10292 0.10469 Eigenvalues --- 0.11218 0.11254 0.13005 0.14375 0.15071 Eigenvalues --- 0.16301 0.17664 0.19689 0.20825 0.27154 Eigenvalues --- 0.28038 0.31479 0.34178 0.35521 0.38571 Eigenvalues --- 0.39196 0.39360 0.39770 0.40091 0.40461 Eigenvalues --- 0.40871 0.41340 0.43516 0.44076 0.46286 Eigenvalues --- 0.49237 0.50482 0.51420 0.57175 0.62429 Eigenvalues --- 0.67202 0.68616 0.769831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 D68 R17 1 0.59398 0.38461 0.20191 -0.18793 0.17620 D80 D1 D71 A37 D11 1 0.17387 -0.14310 -0.14241 -0.13487 0.13202 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00023 -0.09201 0.01617 -0.03700 2 R2 -0.01571 0.09006 0.00515 0.00185 3 R3 0.01050 0.00281 -0.00445 0.00474 4 R4 0.05452 -0.01104 0.00105 0.01123 5 R5 0.01195 0.00336 0.00115 0.01241 6 R6 0.14321 0.59398 -0.01054 0.01386 7 R7 0.07769 0.01346 -0.00602 0.01706 8 R8 0.01936 0.00563 0.00255 0.01938 9 R9 0.02086 0.00035 0.00084 0.02135 10 R10 0.03549 -0.02783 -0.00517 0.02542 11 R11 0.01780 0.00924 -0.00058 0.02850 12 R12 -0.00614 -0.02233 -0.00573 0.03010 13 R13 0.00794 -0.10795 -0.00219 0.03348 14 R14 0.01271 -0.00161 -0.00168 0.03560 15 R15 0.15040 0.38461 0.00050 0.03702 16 R16 0.01041 0.00555 0.00288 0.03937 17 R17 0.51278 0.17620 0.00196 0.04081 18 R18 0.04574 0.00109 -0.00115 0.04308 19 R19 0.03155 0.01383 0.00322 0.04430 20 R20 -0.10779 0.03560 -0.00079 0.04845 21 R21 -0.04007 -0.12404 -0.00290 0.04994 22 R22 0.00705 -0.00615 0.00144 0.05431 23 R23 0.04151 0.00508 0.00289 0.06059 24 R24 0.02321 -0.01537 -0.00130 0.06356 25 R25 0.01709 0.00987 0.00131 0.07058 26 R26 -0.12463 0.05264 -0.00073 0.09090 27 A1 -0.00724 0.01604 0.00271 0.09258 28 A2 0.00203 0.02364 -0.00313 0.09971 29 A3 0.00035 -0.03485 -0.00231 0.10292 30 A4 -0.00559 0.01114 -0.00091 0.10469 31 A5 -0.00529 0.02217 0.00104 0.11218 32 A6 0.04488 -0.07791 -0.00109 0.11254 33 A7 -0.00975 -0.00171 0.00040 0.13005 34 A8 0.06460 -0.05847 -0.00180 0.14375 35 A9 -0.01829 -0.00315 -0.00225 0.15071 36 A10 -0.03996 0.00741 -0.00167 0.16301 37 A11 0.01173 -0.01849 0.00100 0.17664 38 A12 0.00877 0.00843 -0.00141 0.19689 39 A13 0.01996 -0.02314 0.00608 0.20825 40 A14 0.01075 0.02056 -0.00286 0.27154 41 A15 -0.00918 0.00706 -0.00554 0.28038 42 A16 -0.02170 0.01983 -0.00602 0.31479 43 A17 0.02125 -0.03136 -0.00063 0.34178 44 A18 0.01073 0.02291 0.00175 0.35521 45 A19 0.00775 -0.02842 0.00219 0.38571 46 A20 -0.01951 0.03010 0.00006 0.39196 47 A21 0.00060 -0.00951 -0.00269 0.39360 48 A22 -0.02575 0.01908 -0.00235 0.39770 49 A23 -0.02979 0.00330 -0.00132 0.40091 50 A24 0.08806 -0.02723 -0.00410 0.40461 51 A25 -0.02393 0.04364 0.00027 0.40871 52 A26 0.08170 -0.02321 0.00196 0.41340 53 A27 -0.02307 -0.07724 -0.00206 0.43516 54 A28 -0.00825 0.01541 0.00615 0.44076 55 A29 -0.00098 -0.03723 -0.00476 0.46286 56 A30 0.00070 0.02545 0.00002 0.49237 57 A31 0.05123 0.03315 0.00375 0.50482 58 A32 -0.03501 -0.01243 -0.00223 0.51420 59 A33 0.04916 -0.00824 0.00496 0.57175 60 A34 -0.01255 0.02299 0.00282 0.62429 61 A35 0.07807 -0.01604 -0.01095 0.67202 62 A36 0.03449 -0.01312 0.01084 0.68616 63 A37 0.01762 -0.13487 0.00257 0.76983 64 A38 0.01880 0.02183 0.000001000.00000 65 A39 -0.05858 0.00261 0.000001000.00000 66 A40 0.00485 0.02046 0.000001000.00000 67 A41 -0.06173 -0.01860 0.000001000.00000 68 A42 0.12578 -0.02607 0.000001000.00000 69 A43 0.12000 -0.03945 0.000001000.00000 70 A44 0.01690 0.02080 0.000001000.00000 71 A45 -0.03382 0.04396 0.000001000.00000 72 A46 -0.07074 -0.02792 0.000001000.00000 73 A47 -0.02873 -0.01235 0.000001000.00000 74 A48 0.05175 -0.01462 0.000001000.00000 75 A49 -0.02284 0.02677 0.000001000.00000 76 A50 0.02765 -0.01724 0.000001000.00000 77 A51 -0.09827 -0.00154 0.000001000.00000 78 D1 0.13364 -0.14310 0.000001000.00000 79 D2 0.02050 0.02811 0.000001000.00000 80 D3 0.02521 -0.01938 0.000001000.00000 81 D4 0.10049 -0.11357 0.000001000.00000 82 D5 -0.01264 0.05764 0.000001000.00000 83 D6 -0.00793 0.01015 0.000001000.00000 84 D7 0.02330 0.02110 0.000001000.00000 85 D8 -0.01801 0.04217 0.000001000.00000 86 D9 0.05566 -0.01356 0.000001000.00000 87 D10 0.01435 0.00751 0.000001000.00000 88 D11 -0.13135 0.13202 0.000001000.00000 89 D12 -0.12543 0.09163 0.000001000.00000 90 D13 -0.12569 0.09498 0.000001000.00000 91 D14 -0.02439 -0.03337 0.000001000.00000 92 D15 -0.01847 -0.07376 0.000001000.00000 93 D16 -0.01874 -0.07041 0.000001000.00000 94 D17 -0.03396 -0.00138 0.000001000.00000 95 D18 -0.02804 -0.04176 0.000001000.00000 96 D19 -0.02830 -0.03842 0.000001000.00000 97 D20 -0.07434 0.00992 0.000001000.00000 98 D21 -0.01279 0.02329 0.000001000.00000 99 D22 -0.00585 0.01845 0.000001000.00000 100 D23 -0.06015 -0.01123 0.000001000.00000 101 D24 0.00140 0.00214 0.000001000.00000 102 D25 0.00833 -0.00269 0.000001000.00000 103 D26 -0.06818 0.00965 0.000001000.00000 104 D27 -0.00663 0.02302 0.000001000.00000 105 D28 0.00031 0.01818 0.000001000.00000 106 D29 -0.00784 0.00064 0.000001000.00000 107 D30 0.00255 -0.04778 0.000001000.00000 108 D31 0.02092 -0.06163 0.000001000.00000 109 D32 -0.00861 0.03898 0.000001000.00000 110 D33 0.00178 -0.00944 0.000001000.00000 111 D34 0.02015 -0.02329 0.000001000.00000 112 D35 -0.01472 0.03105 0.000001000.00000 113 D36 -0.00434 -0.01738 0.000001000.00000 114 D37 0.01404 -0.03122 0.000001000.00000 115 D38 0.14720 -0.11346 0.000001000.00000 116 D39 -0.01352 0.02699 0.000001000.00000 117 D40 -0.00235 -0.07204 0.000001000.00000 118 D41 0.12921 -0.06392 0.000001000.00000 119 D42 -0.03151 0.07653 0.000001000.00000 120 D43 -0.02033 -0.02250 0.000001000.00000 121 D44 0.13512 -0.05396 0.000001000.00000 122 D45 -0.02560 0.08649 0.000001000.00000 123 D46 -0.01442 -0.01254 0.000001000.00000 124 D47 -0.06037 0.02422 0.000001000.00000 125 D48 -0.03052 -0.02764 0.000001000.00000 126 D49 -0.02968 -0.00500 0.000001000.00000 127 D50 -0.16845 0.11218 0.000001000.00000 128 D51 -0.12636 0.09931 0.000001000.00000 129 D52 -0.00205 -0.01987 0.000001000.00000 130 D53 0.04003 -0.03274 0.000001000.00000 131 D54 -0.01540 0.06919 0.000001000.00000 132 D55 0.02669 0.05632 0.000001000.00000 133 D56 0.01605 0.01389 0.000001000.00000 134 D57 0.06871 0.02010 0.000001000.00000 135 D58 0.01852 -0.01488 0.000001000.00000 136 D59 0.00741 0.00475 0.000001000.00000 137 D60 0.06008 0.01096 0.000001000.00000 138 D61 0.00989 -0.02402 0.000001000.00000 139 D62 0.00868 -0.00751 0.000001000.00000 140 D63 0.06134 -0.00129 0.000001000.00000 141 D64 0.01115 -0.03627 0.000001000.00000 142 D65 0.15791 -0.04302 0.000001000.00000 143 D66 0.08881 -0.01872 0.000001000.00000 144 D67 0.01270 -0.00479 0.000001000.00000 145 D68 0.15032 -0.18793 0.000001000.00000 146 D69 0.11810 0.02680 0.000001000.00000 147 D70 0.04199 0.04073 0.000001000.00000 148 D71 0.17961 -0.14241 0.000001000.00000 149 D72 -0.00510 -0.00029 0.000001000.00000 150 D73 -0.03122 -0.03509 0.000001000.00000 151 D74 0.00198 -0.00753 0.000001000.00000 152 D75 -0.12232 0.02051 0.000001000.00000 153 D76 0.09580 -0.05522 0.000001000.00000 154 D77 0.11146 -0.02240 0.000001000.00000 155 D78 -0.01284 0.00565 0.000001000.00000 156 D79 0.20528 -0.07008 0.000001000.00000 157 D80 -0.04949 0.17387 0.000001000.00000 158 D81 -0.17380 0.20191 0.000001000.00000 159 D82 0.04433 0.12618 0.000001000.00000 160 D83 0.02080 0.01901 0.000001000.00000 161 D84 0.01365 0.02760 0.000001000.00000 162 D85 0.00812 -0.00516 0.000001000.00000 163 D86 0.00097 0.00343 0.000001000.00000 164 D87 -0.18321 0.08603 0.000001000.00000 165 D88 -0.19037 0.09461 0.000001000.00000 166 D89 -0.17034 0.01619 0.000001000.00000 167 D90 0.05370 -0.08355 0.000001000.00000 168 D91 -0.00164 0.00568 0.000001000.00000 169 D92 0.00549 -0.00176 0.000001000.00000 RFO step: Lambda0=6.071044109D-03 Lambda=-1.25750269D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.03661599 RMS(Int)= 0.00129931 Iteration 2 RMS(Cart)= 0.00129897 RMS(Int)= 0.00063065 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00063065 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58185 0.00089 0.00000 0.02632 0.02688 2.60873 R2 2.66798 0.00406 0.00000 -0.01853 -0.01804 2.64995 R3 2.08197 -0.00003 0.00000 -0.00101 -0.00101 2.08096 R4 2.80153 0.00239 0.00000 0.00739 0.00763 2.80915 R5 2.08368 0.00043 0.00000 -0.00077 -0.00077 2.08291 R6 4.58455 0.00984 0.00000 -0.17885 -0.17974 4.40481 R7 2.87429 -0.00019 0.00000 -0.00149 -0.00083 2.87346 R8 2.12536 -0.00042 0.00000 -0.00074 -0.00074 2.12463 R9 2.13264 -0.00035 0.00000 -0.00351 -0.00351 2.12914 R10 2.82113 0.00290 0.00000 0.00626 0.00538 2.82651 R11 2.11642 -0.00010 0.00000 0.00136 0.00136 2.11779 R12 2.13569 0.00248 0.00000 -0.00253 -0.00258 2.13311 R13 2.61144 0.00133 0.00000 0.02246 0.02244 2.63387 R14 2.08823 0.00168 0.00000 0.00067 0.00067 2.08890 R15 3.83280 0.02183 0.00000 0.01083 0.01121 3.84400 R16 2.08134 0.00001 0.00000 -0.00130 -0.00130 2.08004 R17 3.52115 0.00936 0.00000 0.18254 0.18336 3.70450 R18 2.79994 -0.00038 0.00000 0.00148 0.00158 2.80152 R19 2.67582 -0.00255 0.00000 -0.00306 -0.00323 2.67259 R20 2.31642 -0.01182 0.00000 -0.01740 -0.01740 2.29902 R21 2.63941 -0.00196 0.00000 0.02125 0.02036 2.65977 R22 2.05446 0.00042 0.00000 0.00420 0.00420 2.05866 R23 2.83155 0.00088 0.00000 -0.00485 -0.00481 2.82675 R24 2.06881 0.00418 0.00000 0.00343 0.00330 2.07210 R25 2.65692 0.00084 0.00000 -0.00010 -0.00031 2.65661 R26 2.29839 0.00776 0.00000 0.01559 0.01559 2.31398 A1 2.07440 0.00054 0.00000 -0.00564 -0.00615 2.06825 A2 2.11374 -0.00009 0.00000 -0.00536 -0.00516 2.10859 A3 2.08276 -0.00032 0.00000 0.00907 0.00928 2.09204 A4 2.15618 -0.00041 0.00000 -0.01935 -0.02282 2.13336 A5 2.10137 -0.00011 0.00000 -0.00410 -0.00390 2.09747 A6 1.50040 0.00241 0.00000 0.06564 0.06688 1.56728 A7 2.00478 0.00033 0.00000 0.00787 0.00816 2.01294 A8 1.56065 0.00005 0.00000 0.03927 0.03993 1.60057 A9 1.85487 -0.00181 0.00000 -0.04143 -0.04194 1.81293 A10 2.00104 -0.00010 0.00000 -0.00678 -0.00753 1.99352 A11 1.90556 0.00006 0.00000 -0.00708 -0.00655 1.89901 A12 1.88200 0.00021 0.00000 0.01037 0.01019 1.89219 A13 1.94385 -0.00086 0.00000 -0.00663 -0.00704 1.93681 A14 1.88671 0.00042 0.00000 0.00472 0.00545 1.89216 A15 1.83625 0.00036 0.00000 0.00751 0.00744 1.84369 A16 1.98231 0.00103 0.00000 -0.00373 -0.00413 1.97818 A17 1.96762 -0.00084 0.00000 -0.01237 -0.01271 1.95492 A18 1.84009 0.00002 0.00000 0.01598 0.01754 1.85763 A19 1.90683 -0.00149 0.00000 -0.00481 -0.00462 1.90220 A20 1.88575 0.00088 0.00000 0.00820 0.00700 1.89275 A21 1.87541 0.00056 0.00000 -0.00143 -0.00149 1.87392 A22 2.12542 -0.00020 0.00000 -0.01346 -0.01409 2.11134 A23 1.99181 0.00073 0.00000 0.00636 0.00635 1.99815 A24 1.64003 -0.00237 0.00000 0.01222 0.01214 1.65216 A25 2.03781 0.00092 0.00000 0.00628 0.00681 2.04462 A26 1.72380 0.00034 0.00000 0.01102 0.01153 1.73533 A27 1.82786 -0.00083 0.00000 -0.02375 -0.02380 1.80406 A28 2.06818 -0.00081 0.00000 -0.00408 -0.00506 2.06312 A29 2.08517 0.00005 0.00000 0.00909 0.00964 2.09481 A30 2.10678 0.00089 0.00000 -0.00378 -0.00330 2.10348 A31 1.88307 0.00269 0.00000 -0.02069 -0.02153 1.86154 A32 1.89788 0.00125 0.00000 0.00304 0.00301 1.90089 A33 2.35539 0.00067 0.00000 0.00971 0.00968 2.36507 A34 2.02811 -0.00191 0.00000 -0.01194 -0.01196 2.01615 A35 1.76011 0.00062 0.00000 -0.00881 -0.00865 1.75145 A36 1.84789 0.00074 0.00000 0.01233 0.01145 1.85934 A37 1.36465 -0.00085 0.00000 0.07304 0.07394 1.43859 A38 1.87808 -0.00017 0.00000 -0.00517 -0.00519 1.87289 A39 2.12953 -0.00051 0.00000 -0.00551 -0.00695 2.12258 A40 2.24689 0.00058 0.00000 -0.01109 -0.01376 2.23313 A41 1.89241 -0.00121 0.00000 -0.00483 -0.00487 1.88754 A42 1.73218 0.00118 0.00000 0.00817 0.00813 1.74032 A43 1.50962 -0.00037 0.00000 0.03916 0.03958 1.54920 A44 1.86191 0.00004 0.00000 -0.00025 -0.00028 1.86163 A45 2.22148 -0.00004 0.00000 -0.01511 -0.01618 2.20530 A46 2.10737 0.00025 0.00000 -0.00547 -0.00561 2.10175 A47 1.89617 -0.00032 0.00000 0.00296 0.00288 1.89905 A48 2.35536 -0.00135 0.00000 -0.01120 -0.01117 2.34419 A49 2.03132 0.00167 0.00000 0.00834 0.00838 2.03970 A50 1.87685 -0.00051 0.00000 0.00492 0.00452 1.88137 A51 1.85440 -0.00066 0.00000 -0.02996 -0.03092 1.82348 D1 0.31675 0.00112 0.00000 0.11639 0.11563 0.43238 D2 -3.05423 0.00011 0.00000 0.03292 0.03310 -3.02112 D3 -1.19507 -0.00059 0.00000 0.02309 0.02366 -1.17141 D4 -2.99377 0.00197 0.00000 0.10409 0.10333 -2.89044 D5 -0.08155 0.00095 0.00000 0.02063 0.02080 -0.06075 D6 1.77761 0.00025 0.00000 0.01079 0.01136 1.78896 D7 0.15045 -0.00081 0.00000 -0.03873 -0.03903 0.11142 D8 3.06470 -0.00007 0.00000 -0.03323 -0.03317 3.03153 D9 -2.82527 -0.00165 0.00000 -0.02527 -0.02544 -2.85071 D10 0.08898 -0.00092 0.00000 -0.01976 -0.01958 0.06939 D11 -0.37852 -0.00153 0.00000 -0.10512 -0.10415 -0.48267 D12 1.81619 -0.00271 0.00000 -0.12490 -0.12429 1.69190 D13 -2.48067 -0.00216 0.00000 -0.11425 -0.11358 -2.59425 D14 2.98094 -0.00052 0.00000 -0.02464 -0.02412 2.95682 D15 -1.10753 -0.00170 0.00000 -0.04442 -0.04426 -1.15179 D16 0.87879 -0.00115 0.00000 -0.03377 -0.03354 0.84525 D17 1.10103 0.00142 0.00000 0.00132 0.00172 1.10275 D18 -2.98745 0.00024 0.00000 -0.01846 -0.01842 -3.00587 D19 -1.00112 0.00080 0.00000 -0.00781 -0.00770 -1.00882 D20 -0.84857 -0.00114 0.00000 -0.03006 -0.02902 -0.87758 D21 1.10629 -0.00085 0.00000 -0.03510 -0.03439 1.07190 D22 -2.95613 -0.00046 0.00000 -0.03274 -0.03125 -2.98738 D23 -3.00729 -0.00058 0.00000 -0.00315 -0.00382 -3.01111 D24 -1.05244 -0.00029 0.00000 -0.00819 -0.00919 -1.06162 D25 1.16833 0.00010 0.00000 -0.00582 -0.00605 1.16228 D26 1.25495 -0.00071 0.00000 -0.01857 -0.01851 1.23644 D27 -3.07338 -0.00042 0.00000 -0.02362 -0.02388 -3.09726 D28 -0.85262 -0.00002 0.00000 -0.02125 -0.02075 -0.87336 D29 0.00300 0.00154 0.00000 0.02049 0.02073 0.02373 D30 2.18393 -0.00035 0.00000 0.00069 0.00094 2.18487 D31 -2.05831 -0.00011 0.00000 0.00226 0.00306 -2.05525 D32 -2.17163 0.00225 0.00000 0.04094 0.04105 -2.13058 D33 0.00930 0.00037 0.00000 0.02113 0.02127 0.03057 D34 2.05024 0.00061 0.00000 0.02270 0.02339 2.07363 D35 2.10255 0.00205 0.00000 0.03275 0.03277 2.13532 D36 -1.99971 0.00016 0.00000 0.01294 0.01298 -1.98672 D37 0.04123 0.00040 0.00000 0.01451 0.01510 0.05634 D38 0.44467 -0.00123 0.00000 0.04920 0.04909 0.49376 D39 3.04622 0.00189 0.00000 0.05004 0.04986 3.09607 D40 -1.35067 -0.00005 0.00000 0.03093 0.03065 -1.32002 D41 -1.76852 0.00031 0.00000 0.07238 0.07260 -1.69591 D42 0.83303 0.00342 0.00000 0.07322 0.07337 0.90640 D43 2.71932 0.00149 0.00000 0.05411 0.05417 2.77349 D44 2.47943 -0.00004 0.00000 0.07213 0.07302 2.55245 D45 -1.20221 0.00307 0.00000 0.07298 0.07379 -1.12842 D46 0.68408 0.00114 0.00000 0.05386 0.05459 0.73867 D47 1.82295 -0.00202 0.00000 -0.05383 -0.05337 1.76958 D48 -0.30214 -0.00370 0.00000 -0.06262 -0.06223 -0.36437 D49 -2.35766 -0.00271 0.00000 -0.06052 -0.05967 -2.41733 D50 -0.54314 0.00123 0.00000 -0.04456 -0.04415 -0.58728 D51 2.82872 0.00060 0.00000 -0.05187 -0.05178 2.77694 D52 -3.13136 -0.00190 0.00000 -0.04523 -0.04458 3.10725 D53 0.24050 -0.00253 0.00000 -0.05254 -0.05221 0.18829 D54 1.20648 -0.00146 0.00000 -0.02619 -0.02596 1.18052 D55 -1.70485 -0.00209 0.00000 -0.03350 -0.03359 -1.73845 D56 1.19280 -0.00073 0.00000 -0.02247 -0.02211 1.17069 D57 3.13267 -0.00055 0.00000 -0.02078 -0.02050 3.11217 D58 -1.04579 -0.00032 0.00000 -0.02013 -0.01908 -1.06487 D59 -0.95418 -0.00004 0.00000 -0.01345 -0.01270 -0.96688 D60 0.98569 0.00013 0.00000 -0.01175 -0.01110 0.97460 D61 3.09042 0.00036 0.00000 -0.01111 -0.00967 3.08075 D62 -3.06197 -0.00090 0.00000 -0.01668 -0.01655 -3.07852 D63 -1.12210 -0.00073 0.00000 -0.01499 -0.01494 -1.13704 D64 0.98263 -0.00050 0.00000 -0.01434 -0.01352 0.96911 D65 -0.62407 0.00162 0.00000 0.08607 0.08509 -0.53897 D66 1.88673 0.00160 0.00000 0.02189 0.02111 1.90784 D67 -0.04487 0.00059 0.00000 0.01365 0.01375 -0.03112 D68 -2.95200 0.00091 0.00000 0.10246 0.10252 -2.84949 D69 -1.32441 0.00166 0.00000 0.03697 0.03637 -1.28804 D70 3.02718 0.00065 0.00000 0.02873 0.02901 3.05619 D71 0.12004 0.00097 0.00000 0.11754 0.11777 0.23782 D72 0.12910 -0.00138 0.00000 -0.02830 -0.02844 0.10066 D73 -2.95766 -0.00151 0.00000 -0.04103 -0.04112 -2.99878 D74 -0.07205 0.00023 0.00000 0.01976 0.01984 -0.05221 D75 -1.92314 -0.00062 0.00000 0.01260 0.01277 -1.91038 D76 1.67226 -0.00128 0.00000 0.06118 0.06100 1.73326 D77 1.79874 0.00117 0.00000 0.01301 0.01284 1.81158 D78 -0.05236 0.00031 0.00000 0.00586 0.00576 -0.04659 D79 -2.74014 -0.00034 0.00000 0.05444 0.05400 -2.68614 D80 -1.59817 0.00062 0.00000 -0.08261 -0.08197 -1.68014 D81 2.83393 -0.00023 0.00000 -0.08977 -0.08905 2.74488 D82 0.14615 -0.00089 0.00000 -0.04119 -0.04081 0.10533 D83 -1.83003 -0.00040 0.00000 -0.02162 -0.02148 -1.85152 D84 1.34123 -0.00014 0.00000 -0.02625 -0.02606 1.31517 D85 0.13391 -0.00124 0.00000 -0.02375 -0.02366 0.11025 D86 -2.97801 -0.00098 0.00000 -0.02837 -0.02824 -3.00625 D87 2.85759 -0.00072 0.00000 -0.07164 -0.07189 2.78571 D88 -0.25432 -0.00046 0.00000 -0.07626 -0.07647 -0.33079 D89 -1.11597 -0.00055 0.00000 -0.06526 -0.06412 -1.18010 D90 2.53612 -0.00122 0.00000 -0.01126 -0.01057 2.52555 D91 -0.16124 0.00168 0.00000 0.03159 0.03171 -0.12953 D92 2.95692 0.00142 0.00000 0.03488 0.03502 2.99194 Item Value Threshold Converged? Maximum Force 0.021826 0.000450 NO RMS Force 0.002592 0.000300 NO Maximum Displacement 0.223433 0.001800 NO RMS Displacement 0.036659 0.001200 NO Predicted change in Energy=-4.261973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542185 1.072129 0.446534 2 6 0 -0.208161 1.096244 0.092232 3 6 0 0.649207 2.290493 0.312438 4 6 0 -0.106399 3.610031 0.309190 5 6 0 -1.580708 3.448224 0.115743 6 6 0 -2.235123 2.288559 0.527517 7 1 0 0.076062 4.200768 1.243895 8 1 0 0.303355 4.210554 -0.554316 9 1 0 1.219115 2.155510 1.272149 10 1 0 1.428025 2.324375 -0.501027 11 1 0 0.333641 0.153955 -0.090653 12 1 0 -2.095700 0.121419 0.495548 13 1 0 -3.321361 2.292844 0.705380 14 1 0 -2.154351 4.392284 0.155563 15 6 0 -1.835792 0.826716 -2.387877 16 6 0 -0.796635 1.825850 -2.041913 17 6 0 -1.444803 3.064309 -1.877229 18 6 0 -2.889913 2.836997 -2.189566 19 8 0 -3.099786 1.461140 -2.387792 20 8 0 -1.839165 -0.348253 -2.703360 21 8 0 -3.862106 3.569711 -2.321423 22 1 0 0.259172 1.643210 -2.238635 23 1 0 -0.996579 4.055706 -2.013468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380482 0.000000 3 C 2.510894 1.486540 0.000000 4 C 2.919125 2.525183 1.520569 0.000000 5 C 2.399320 2.723279 2.520229 1.495725 0.000000 6 C 1.402292 2.391581 2.892339 2.515040 1.393787 7 H 3.611494 3.323428 2.201194 1.120685 2.141013 8 H 3.775901 3.221583 2.134833 1.128792 2.140052 9 H 3.078982 2.133393 1.124305 2.190869 3.293539 10 H 3.359783 2.130110 1.126691 2.159587 3.270461 11 H 2.156464 1.102227 2.197011 3.506846 3.815697 12 H 1.101195 2.162348 3.503273 4.020256 3.387787 13 H 2.173158 3.391137 3.989964 3.496845 2.170817 14 H 3.388635 3.828256 3.507431 2.197642 1.105396 15 C 2.860125 2.978719 3.950894 4.244032 3.633935 16 C 2.704868 2.330923 2.801664 3.031075 2.811112 17 C 3.062375 3.046529 3.127029 2.620986 2.034158 18 C 3.446760 3.927928 4.368531 3.819597 2.720674 19 O 3.257431 3.826900 4.694041 4.566379 3.538897 20 O 3.468071 3.544303 4.716992 5.267442 4.735756 21 O 4.391074 5.029421 5.378249 4.585530 3.340555 22 H 3.283467 2.439367 2.660654 3.239358 3.490893 23 H 3.905256 3.716717 3.351780 2.527012 2.289930 6 7 8 9 10 6 C 0.000000 7 H 3.084042 0.000000 8 H 3.362782 1.812546 0.000000 9 H 3.536092 2.343171 2.897896 0.000000 10 H 3.804976 2.897137 2.196678 1.793408 0.000000 11 H 3.396648 4.268964 4.083123 2.578278 2.465118 12 H 2.171855 4.681630 4.855791 3.965934 4.273501 13 H 1.100711 3.933529 4.289873 4.577773 4.900314 14 H 2.137881 2.489153 2.564619 4.198833 4.188170 15 C 3.285722 5.313113 4.403209 4.949135 4.056561 16 C 2.980825 4.147092 3.018234 3.892934 2.751721 17 C 2.647489 3.653216 2.473870 4.223856 3.270256 18 C 2.848170 4.737672 3.841570 5.415904 4.664605 19 O 3.151395 5.548038 4.743657 5.703528 4.980576 20 O 4.189048 6.320008 5.476450 5.605942 4.761066 21 O 3.522056 5.349662 4.569946 6.382204 5.731508 22 H 3.780156 4.324655 3.070852 3.675533 2.202154 23 H 3.333677 3.432494 1.960339 4.394920 3.341210 11 12 13 14 15 11 H 0.000000 12 H 2.499277 0.000000 13 H 4.309008 2.502271 0.000000 14 H 4.920788 4.284778 2.464115 0.000000 15 C 3.230523 2.979788 3.731579 4.391337 0.000000 16 C 2.807164 3.321350 3.760312 3.641275 1.482500 17 C 3.850308 3.835928 3.284281 2.529668 2.328187 18 C 4.689931 3.900638 2.977073 2.908539 2.278537 19 O 4.332897 3.334170 3.210691 3.994260 1.414276 20 O 3.435045 3.243365 4.559803 5.544860 1.216591 21 O 5.852180 4.790222 3.329313 3.119056 3.410921 22 H 2.614814 3.916252 4.680754 4.372034 2.253400 23 H 4.548665 4.793938 3.988035 2.481615 3.357206 16 17 18 19 20 16 C 0.000000 17 C 1.407489 0.000000 18 C 2.329386 1.495851 0.000000 19 O 2.357362 2.360042 1.405818 0.000000 20 O 2.500221 3.533213 3.393210 2.227701 0.000000 21 O 3.537837 2.509201 1.224505 2.243125 4.425901 22 H 1.089396 2.248036 3.368126 3.367195 2.930003 23 H 2.238983 1.096509 2.258534 3.360859 4.536601 21 22 23 21 O 0.000000 22 H 4.550076 0.000000 23 H 2.922716 2.729056 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.895517 -0.780046 1.398064 2 6 0 1.536726 -1.325165 0.303795 3 6 0 2.511243 -0.552359 -0.510385 4 6 0 2.275310 0.949788 -0.505916 5 6 0 1.120008 1.365675 0.348196 6 6 0 0.740579 0.612380 1.457800 7 1 0 3.187534 1.517237 -0.186878 8 1 0 2.053379 1.241382 -1.573572 9 1 0 3.551092 -0.797402 -0.160060 10 1 0 2.455213 -0.918230 -1.574543 11 1 0 1.574053 -2.418789 0.171506 12 1 0 0.366446 -1.422105 2.119503 13 1 0 0.144146 1.066079 2.264020 14 1 0 0.959345 2.458043 0.401294 15 6 0 -1.380554 -1.194290 -0.283666 16 6 0 -0.234692 -0.657806 -1.056318 17 6 0 -0.295303 0.746021 -0.974953 18 6 0 -1.529696 1.077742 -0.197906 19 8 0 -2.093720 -0.114893 0.287710 20 8 0 -1.849605 -2.298319 -0.080674 21 8 0 -2.122526 2.116808 0.063453 22 1 0 0.291371 -1.264090 -1.792839 23 1 0 0.109397 1.457463 -1.704611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2643903 0.8576857 0.6511118 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 469.1491553843 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.005145 -0.000116 0.007012 Ang= 1.00 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) = -0.449749348884E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003342574 -0.000799437 -0.000710284 2 6 -0.002052213 -0.000397844 0.002781860 3 6 0.001941113 -0.000661173 -0.002123274 4 6 0.001334200 -0.002538772 -0.006698392 5 6 -0.002685243 0.003501775 0.022088087 6 6 -0.000431465 0.001608031 -0.003565710 7 1 0.000593990 -0.002459144 0.001462389 8 1 0.001217733 0.004781889 0.005816701 9 1 -0.002448180 0.000318564 0.001489814 10 1 0.001158306 -0.000455183 0.001213012 11 1 -0.000833049 0.000077998 -0.003258718 12 1 0.000431883 -0.000196626 0.002551582 13 1 0.000113571 0.000217319 0.001377342 14 1 0.000196250 0.001100643 -0.005409619 15 6 0.000845093 0.008561168 0.000606276 16 6 -0.001370492 0.002753779 0.000391532 17 6 0.000557778 -0.005941709 -0.009748206 18 6 -0.006794062 0.003090094 -0.000572692 19 8 -0.001045261 0.003214031 -0.003467212 20 8 0.000690116 -0.009389268 -0.000199772 21 8 0.006970507 -0.006234808 0.002280021 22 1 -0.000435561 0.000435919 -0.000543604 23 1 -0.001297588 -0.000587245 -0.005761134 ------------------------------------------------------------------- Cartesian Forces: Max 0.022088087 RMS 0.004254579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010305680 RMS 0.001605658 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03690 -0.00158 0.00480 0.00957 0.01127 Eigenvalues --- 0.01245 0.01662 0.01925 0.02132 0.02518 Eigenvalues --- 0.02844 0.02984 0.03358 0.03590 0.03708 Eigenvalues --- 0.03939 0.04083 0.04319 0.04460 0.04854 Eigenvalues --- 0.05086 0.05456 0.06124 0.06368 0.07089 Eigenvalues --- 0.09089 0.09289 0.09996 0.10352 0.10595 Eigenvalues --- 0.11210 0.11271 0.13041 0.14494 0.15116 Eigenvalues --- 0.16332 0.17677 0.19766 0.20787 0.27170 Eigenvalues --- 0.28062 0.31508 0.34240 0.35677 0.38591 Eigenvalues --- 0.39197 0.39382 0.39797 0.40100 0.40481 Eigenvalues --- 0.40882 0.41340 0.43528 0.44117 0.46366 Eigenvalues --- 0.49300 0.50874 0.51721 0.57328 0.63204 Eigenvalues --- 0.67985 0.68663 0.770671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 D68 D80 1 0.60073 0.36916 0.20340 -0.19565 0.17193 R17 D71 D1 A37 D11 1 0.17022 -0.15483 -0.14137 -0.13834 0.13126 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.5675 Tangent TS vect // Eig F Eigenval 1 R1 0.00888 -0.00723 0.00952 0.00957 2 R2 -0.01947 0.00699 -0.00018 -0.00158 3 R3 0.00806 0.00095 -0.00486 0.00480 4 R4 0.05474 -0.00207 0.00611 -0.03690 5 R5 0.00963 -0.00038 0.00156 0.01127 6 R6 0.07185 -0.01233 0.00155 0.01245 7 R7 0.07398 0.00152 -0.00137 0.01662 8 R8 0.01546 0.00190 0.00074 0.01925 9 R9 0.01634 -0.00387 0.00022 0.02132 10 R10 0.03222 -0.00909 -0.00217 0.02518 11 R11 0.01453 0.00607 -0.00031 0.02844 12 R12 -0.00870 -0.01983 -0.00239 0.02984 13 R13 0.01413 -0.01536 -0.00082 0.03358 14 R14 0.01041 -0.00052 0.00059 0.03590 15 R15 0.11518 0.16577 0.00024 0.03708 16 R16 0.00796 0.00068 0.00104 0.03939 17 R17 0.49268 0.37578 0.00069 0.04083 18 R18 0.04059 0.00451 -0.00061 0.04319 19 R19 0.03083 -0.00323 0.00116 0.04460 20 R20 -0.09832 0.03059 -0.00028 0.04854 21 R21 -0.03743 -0.00972 -0.00102 0.05086 22 R22 0.00655 -0.00040 0.00041 0.05456 23 R23 0.03363 -0.00364 -0.00094 0.06124 24 R24 0.02117 -0.00510 -0.00065 0.06368 25 R25 0.01650 0.00239 0.00054 0.07089 26 R26 -0.10839 -0.01256 -0.00038 0.09089 27 A1 -0.00917 -0.00428 -0.00081 0.09289 28 A2 0.00131 -0.00202 -0.00102 0.09996 29 A3 0.00331 -0.00720 -0.00014 0.10352 30 A4 -0.01968 0.00201 -0.00213 0.10595 31 A5 -0.00689 -0.00378 0.00037 0.11210 32 A6 0.05575 0.05254 0.00000 0.11271 33 A7 -0.00531 0.00475 0.00060 0.13041 34 A8 0.06871 0.01228 -0.00238 0.14494 35 A9 -0.02131 -0.07798 -0.00071 0.15116 36 A10 -0.03989 -0.01590 0.00099 0.16332 37 A11 0.00992 -0.00862 0.00117 0.17677 38 A12 0.01041 0.02564 -0.00015 0.19766 39 A13 0.01597 -0.01199 0.00383 0.20787 40 A14 0.01272 0.01308 -0.00180 0.27170 41 A15 -0.00681 0.00016 -0.00237 0.28062 42 A16 -0.02231 0.00355 -0.00348 0.31508 43 A17 0.01647 -0.02914 -0.00049 0.34240 44 A18 0.01780 0.02777 0.00015 0.35677 45 A19 0.00668 -0.02057 0.00129 0.38591 46 A20 -0.01809 0.02460 -0.00006 0.39197 47 A21 -0.00065 -0.00334 -0.00088 0.39382 48 A22 -0.03108 -0.00303 -0.00065 0.39797 49 A23 -0.02409 -0.00048 -0.00060 0.40100 50 A24 0.08333 0.00679 -0.00085 0.40481 51 A25 -0.01990 0.03384 0.00024 0.40882 52 A26 0.07615 0.00232 0.00086 0.41340 53 A27 -0.02094 -0.06971 -0.00027 0.43528 54 A28 -0.01003 -0.00768 0.00140 0.44117 55 A29 0.00251 -0.00316 -0.00052 0.46366 56 A30 0.00118 0.00637 0.00137 0.49300 57 A31 0.03138 -0.03449 -0.00395 0.50874 58 A32 -0.03645 0.00121 0.00700 0.51721 59 A33 0.04660 -0.02985 -0.00114 0.57328 60 A34 -0.00919 0.03293 -0.00685 0.63204 61 A35 0.08386 -0.01251 0.00892 0.67985 62 A36 0.03152 -0.00056 0.00210 0.68663 63 A37 0.03089 0.05278 -0.00143 0.77067 64 A38 0.01936 0.00748 0.000001000.00000 65 A39 -0.07042 -0.02923 0.000001000.00000 66 A40 -0.00269 0.00455 0.000001000.00000 67 A41 -0.05134 -0.01347 0.000001000.00000 68 A42 0.12691 0.01098 0.000001000.00000 69 A43 0.11760 0.04316 0.000001000.00000 70 A44 0.01765 -0.00118 0.000001000.00000 71 A45 -0.04151 0.01132 0.000001000.00000 72 A46 -0.07721 -0.03374 0.000001000.00000 73 A47 -0.02866 0.01165 0.000001000.00000 74 A48 0.04194 0.00701 0.000001000.00000 75 A49 -0.01325 -0.01807 0.000001000.00000 76 A50 0.02959 0.00524 0.000001000.00000 77 A51 -0.09260 -0.04880 0.000001000.00000 78 D1 0.14566 0.05477 0.000001000.00000 79 D2 0.02195 0.06707 0.000001000.00000 80 D3 0.02960 0.00708 0.000001000.00000 81 D4 0.11746 -0.03068 0.000001000.00000 82 D5 -0.00625 -0.01838 0.000001000.00000 83 D6 0.00140 -0.07837 0.000001000.00000 84 D7 0.01172 -0.03819 0.000001000.00000 85 D8 -0.01992 -0.05973 0.000001000.00000 86 D9 0.03984 0.04589 0.000001000.00000 87 D10 0.00819 0.02434 0.000001000.00000 88 D11 -0.13835 -0.01288 0.000001000.00000 89 D12 -0.13849 -0.04689 0.000001000.00000 90 D13 -0.13589 -0.03772 0.000001000.00000 91 D14 -0.02009 -0.02323 0.000001000.00000 92 D15 -0.02023 -0.05724 0.000001000.00000 93 D16 -0.01763 -0.04807 0.000001000.00000 94 D17 -0.02982 0.05709 0.000001000.00000 95 D18 -0.02997 0.02308 0.000001000.00000 96 D19 -0.02736 0.03225 0.000001000.00000 97 D20 -0.08179 -0.02434 0.000001000.00000 98 D21 -0.01790 -0.02127 0.000001000.00000 99 D22 -0.01042 -0.00220 0.000001000.00000 100 D23 -0.06495 -0.02826 0.000001000.00000 101 D24 -0.00105 -0.02520 0.000001000.00000 102 D25 0.00642 -0.00612 0.000001000.00000 103 D26 -0.07608 -0.02454 0.000001000.00000 104 D27 -0.01219 -0.02147 0.000001000.00000 105 D28 -0.00471 -0.00239 0.000001000.00000 106 D29 -0.00491 -0.03604 0.000001000.00000 107 D30 -0.00027 -0.08381 0.000001000.00000 108 D31 0.01857 -0.08671 0.000001000.00000 109 D32 -0.00060 -0.00303 0.000001000.00000 110 D33 0.00404 -0.05080 0.000001000.00000 111 D34 0.02287 -0.05370 0.000001000.00000 112 D35 -0.00865 -0.00423 0.000001000.00000 113 D36 -0.00401 -0.05201 0.000001000.00000 114 D37 0.01483 -0.05490 0.000001000.00000 115 D38 0.14477 0.05236 0.000001000.00000 116 D39 -0.00462 0.12086 0.000001000.00000 117 D40 0.00824 0.04597 0.000001000.00000 118 D41 0.13429 0.10390 0.000001000.00000 119 D42 -0.01511 0.17240 0.000001000.00000 120 D43 -0.00224 0.09752 0.000001000.00000 121 D44 0.14140 0.10551 0.000001000.00000 122 D45 -0.00800 0.17401 0.000001000.00000 123 D46 0.00486 0.09913 0.000001000.00000 124 D47 -0.06981 -0.08768 0.000001000.00000 125 D48 -0.04340 -0.12181 0.000001000.00000 126 D49 -0.04138 -0.10874 0.000001000.00000 127 D50 -0.16260 -0.01311 0.000001000.00000 128 D51 -0.13096 0.00981 0.000001000.00000 129 D52 -0.00806 -0.07291 0.000001000.00000 130 D53 0.02358 -0.04999 0.000001000.00000 131 D54 -0.02234 -0.00434 0.000001000.00000 132 D55 0.00931 0.01858 0.000001000.00000 133 D56 0.01128 -0.01602 0.000001000.00000 134 D57 0.06776 -0.01691 0.000001000.00000 135 D58 0.02079 -0.04236 0.000001000.00000 136 D59 0.00727 -0.01504 0.000001000.00000 137 D60 0.06375 -0.01594 0.000001000.00000 138 D61 0.01678 -0.04139 0.000001000.00000 139 D62 0.00714 -0.02907 0.000001000.00000 140 D63 0.06361 -0.02996 0.000001000.00000 141 D64 0.01665 -0.05541 0.000001000.00000 142 D65 0.16288 0.12093 0.000001000.00000 143 D66 0.09396 0.11049 0.000001000.00000 144 D67 0.01944 0.11379 0.000001000.00000 145 D68 0.17061 0.16087 0.000001000.00000 146 D69 0.11683 0.21915 0.000001000.00000 147 D70 0.04231 0.22246 0.000001000.00000 148 D71 0.19348 0.26953 0.000001000.00000 149 D72 -0.01819 -0.18355 0.000001000.00000 150 D73 -0.03813 -0.26594 0.000001000.00000 151 D74 0.00344 0.01541 0.000001000.00000 152 D75 -0.12644 0.00903 0.000001000.00000 153 D76 0.09775 0.06763 0.000001000.00000 154 D77 0.11849 0.00417 0.000001000.00000 155 D78 -0.01139 -0.00222 0.000001000.00000 156 D79 0.21280 0.05638 0.000001000.00000 157 D80 -0.06137 -0.05502 0.000001000.00000 158 D81 -0.19125 -0.06140 0.000001000.00000 159 D82 0.03294 -0.00281 0.000001000.00000 160 D83 -0.00082 -0.09985 0.000001000.00000 161 D84 -0.00208 -0.13039 0.000001000.00000 162 D85 -0.00122 -0.11054 0.000001000.00000 163 D86 -0.00248 -0.14109 0.000001000.00000 164 D87 -0.19924 -0.15009 0.000001000.00000 165 D88 -0.20051 -0.18063 0.000001000.00000 166 D89 -0.16206 -0.09554 0.000001000.00000 167 D90 0.06427 -0.04032 0.000001000.00000 168 D91 0.01208 0.18122 0.000001000.00000 169 D92 0.01405 0.20603 0.000001000.00000 RFO step: Lambda0=1.544182264D-02 Lambda=-3.34556731D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.05734057 RMS(Int)= 0.00309143 Iteration 2 RMS(Cart)= 0.00332584 RMS(Int)= 0.00113850 Iteration 3 RMS(Cart)= 0.00001133 RMS(Int)= 0.00113846 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60873 -0.00207 0.00000 -0.02254 -0.02182 2.58691 R2 2.64995 0.00173 0.00000 0.02262 0.02288 2.67283 R3 2.08096 0.00007 0.00000 0.00026 0.00026 2.08121 R4 2.80915 -0.00014 0.00000 0.00054 0.00164 2.81080 R5 2.08291 0.00006 0.00000 0.00164 0.00164 2.08455 R6 4.40481 0.00261 0.00000 0.15521 0.15411 4.55891 R7 2.87346 -0.00021 0.00000 0.00083 0.00197 2.87543 R8 2.12463 -0.00001 0.00000 0.00027 0.00027 2.12490 R9 2.12914 -0.00009 0.00000 0.00185 0.00185 2.13098 R10 2.82651 0.00005 0.00000 -0.00117 -0.00293 2.82358 R11 2.11779 0.00002 0.00000 -0.00164 -0.00164 2.11614 R12 2.13311 0.00050 0.00000 0.01308 0.01361 2.14671 R13 2.63387 -0.00146 0.00000 -0.02144 -0.02177 2.61211 R14 2.08890 0.00064 0.00000 -0.00069 -0.00069 2.08821 R15 3.84400 0.01031 0.00000 0.04111 0.04182 3.88582 R16 2.08004 0.00011 0.00000 0.00162 0.00162 2.08167 R17 3.70450 0.00512 0.00000 -0.18668 -0.18534 3.51917 R18 2.80152 -0.00029 0.00000 -0.00078 -0.00090 2.80062 R19 2.67259 0.00091 0.00000 0.00325 0.00319 2.67578 R20 2.29902 0.00912 0.00000 -0.00266 -0.00266 2.29636 R21 2.65977 -0.00221 0.00000 -0.02998 -0.03136 2.62841 R22 2.05866 -0.00040 0.00000 -0.00086 -0.00086 2.05780 R23 2.82675 0.00033 0.00000 0.00144 0.00159 2.82834 R24 2.07210 0.00153 0.00000 -0.00404 -0.00552 2.06658 R25 2.65661 -0.00207 0.00000 0.00231 0.00231 2.65892 R26 2.31398 -0.00951 0.00000 0.00008 0.00008 2.31406 A1 2.06825 0.00040 0.00000 0.00328 0.00288 2.07112 A2 2.10859 -0.00009 0.00000 0.01055 0.01011 2.11870 A3 2.09204 -0.00022 0.00000 -0.00509 -0.00557 2.08647 A4 2.13336 -0.00036 0.00000 -0.00932 -0.01016 2.12320 A5 2.09747 0.00016 0.00000 0.01184 0.01225 2.10972 A6 1.56728 0.00140 0.00000 -0.04807 -0.04689 1.52039 A7 2.01294 0.00011 0.00000 -0.00297 -0.00243 2.01051 A8 1.60057 0.00021 0.00000 -0.00557 -0.00739 1.59318 A9 1.81293 -0.00140 0.00000 0.05679 0.05646 1.86939 A10 1.99352 -0.00012 0.00000 0.01709 0.01556 2.00907 A11 1.89901 -0.00023 0.00000 -0.00989 -0.00869 1.89031 A12 1.89219 0.00022 0.00000 -0.01683 -0.01710 1.87508 A13 1.93681 -0.00049 0.00000 -0.00026 -0.00059 1.93622 A14 1.89216 0.00039 0.00000 -0.00275 -0.00138 1.89077 A15 1.84369 0.00028 0.00000 0.01201 0.01169 1.85538 A16 1.97818 0.00044 0.00000 -0.00019 -0.00308 1.97510 A17 1.95492 -0.00055 0.00000 0.01455 0.01442 1.96933 A18 1.85763 0.00019 0.00000 -0.00933 -0.00509 1.85254 A19 1.90220 -0.00088 0.00000 0.01543 0.01704 1.91925 A20 1.89275 0.00066 0.00000 -0.00540 -0.00767 1.88508 A21 1.87392 0.00020 0.00000 -0.01763 -0.01853 1.85539 A22 2.11134 -0.00032 0.00000 0.01640 0.01555 2.12688 A23 1.99815 0.00049 0.00000 0.00154 0.00218 2.00033 A24 1.65216 -0.00119 0.00000 -0.02353 -0.02505 1.62711 A25 2.04462 0.00083 0.00000 -0.01789 -0.01766 2.02696 A26 1.73533 -0.00018 0.00000 -0.01891 -0.01805 1.71728 A27 1.80406 -0.00058 0.00000 0.04540 0.04643 1.85049 A28 2.06312 -0.00012 0.00000 0.01512 0.01426 2.07738 A29 2.09481 -0.00011 0.00000 -0.01141 -0.01099 2.08382 A30 2.10348 0.00034 0.00000 0.00095 0.00122 2.10470 A31 1.86154 0.00081 0.00000 0.05602 0.05239 1.91393 A32 1.90089 0.00004 0.00000 -0.00263 -0.00521 1.89567 A33 2.36507 -0.00106 0.00000 0.01057 0.01150 2.37657 A34 2.01615 0.00102 0.00000 -0.00959 -0.00855 2.00759 A35 1.75145 0.00022 0.00000 -0.00796 -0.00670 1.74475 A36 1.85934 0.00043 0.00000 0.01164 0.01097 1.87031 A37 1.43859 -0.00037 0.00000 -0.04919 -0.04922 1.38937 A38 1.87289 0.00020 0.00000 -0.00237 -0.00307 1.86982 A39 2.12258 -0.00054 0.00000 0.02865 0.02846 2.15104 A40 2.23313 0.00024 0.00000 -0.00788 -0.00850 2.22463 A41 1.88754 -0.00054 0.00000 -0.00965 -0.00972 1.87782 A42 1.74032 0.00070 0.00000 -0.00215 -0.00130 1.73901 A43 1.54920 -0.00024 0.00000 -0.02785 -0.02781 1.52139 A44 1.86163 -0.00015 0.00000 0.01054 0.00988 1.87151 A45 2.20530 0.00015 0.00000 0.00447 0.00235 2.20765 A46 2.10175 0.00008 0.00000 0.00610 0.00766 2.10941 A47 1.89905 0.00082 0.00000 -0.01289 -0.01491 1.88414 A48 2.34419 0.00019 0.00000 0.00552 0.00633 2.35052 A49 2.03970 -0.00101 0.00000 0.00677 0.00761 2.04731 A50 1.88137 -0.00074 0.00000 -0.00841 -0.01143 1.86995 A51 1.82348 -0.00042 0.00000 -0.00810 -0.01203 1.81145 D1 0.43238 0.00091 0.00000 -0.04679 -0.04750 0.38487 D2 -3.02112 0.00055 0.00000 -0.04897 -0.04920 -3.07033 D3 -1.17141 -0.00021 0.00000 -0.00973 -0.00974 -1.18115 D4 -2.89044 0.00146 0.00000 0.00749 0.00719 -2.88325 D5 -0.06075 0.00110 0.00000 0.00531 0.00549 -0.05526 D6 1.78896 0.00033 0.00000 0.04456 0.04495 1.83392 D7 0.11142 -0.00065 0.00000 0.02918 0.02895 0.14037 D8 3.03153 -0.00004 0.00000 0.05272 0.05298 3.08451 D9 -2.85071 -0.00120 0.00000 -0.02624 -0.02637 -2.87709 D10 0.06939 -0.00060 0.00000 -0.00270 -0.00234 0.06706 D11 -0.48267 -0.00093 0.00000 -0.03152 -0.03056 -0.51324 D12 1.69190 -0.00184 0.00000 -0.02721 -0.02692 1.66498 D13 -2.59425 -0.00151 0.00000 -0.02705 -0.02647 -2.62072 D14 2.95682 -0.00060 0.00000 -0.03199 -0.03152 2.92530 D15 -1.15179 -0.00151 0.00000 -0.02768 -0.02788 -1.17967 D16 0.84525 -0.00118 0.00000 -0.02752 -0.02743 0.81782 D17 1.10275 0.00085 0.00000 -0.09226 -0.09060 1.01214 D18 -3.00587 -0.00006 0.00000 -0.08795 -0.08696 -3.09283 D19 -1.00882 0.00026 0.00000 -0.08779 -0.08651 -1.09534 D20 -0.87758 -0.00114 0.00000 -0.00112 0.00012 -0.87747 D21 1.07190 -0.00070 0.00000 -0.00316 -0.00246 1.06944 D22 -2.98738 -0.00053 0.00000 -0.02408 -0.02382 -3.01121 D23 -3.01111 -0.00082 0.00000 0.00987 0.01083 -3.00028 D24 -1.06162 -0.00038 0.00000 0.00784 0.00825 -1.05337 D25 1.16228 -0.00021 0.00000 -0.01309 -0.01311 1.14917 D26 1.23644 -0.00077 0.00000 0.00566 0.00623 1.24267 D27 -3.09726 -0.00034 0.00000 0.00363 0.00366 -3.09361 D28 -0.87336 -0.00016 0.00000 -0.01730 -0.01771 -0.89107 D29 0.02373 0.00082 0.00000 0.11210 0.11229 0.13602 D30 2.18487 -0.00044 0.00000 0.14408 0.14452 2.32939 D31 -2.05525 -0.00038 0.00000 0.12501 0.12676 -1.92849 D32 -2.13058 0.00161 0.00000 0.11255 0.11255 -2.01803 D33 0.03057 0.00034 0.00000 0.14453 0.14477 0.17534 D34 2.07363 0.00041 0.00000 0.12546 0.12702 2.20065 D35 2.13532 0.00131 0.00000 0.09983 0.09958 2.23490 D36 -1.98672 0.00005 0.00000 0.13181 0.13181 -1.85491 D37 0.05634 0.00011 0.00000 0.11274 0.11406 0.17039 D38 0.49376 -0.00073 0.00000 -0.13310 -0.13316 0.36060 D39 3.09607 0.00145 0.00000 -0.13887 -0.13881 2.95727 D40 -1.32002 0.00031 0.00000 -0.09940 -0.09885 -1.41887 D41 -1.69591 0.00034 0.00000 -0.16399 -0.16346 -1.85937 D42 0.90640 0.00252 0.00000 -0.16976 -0.16910 0.73730 D43 2.77349 0.00138 0.00000 -0.13029 -0.12915 2.64434 D44 2.55245 0.00022 0.00000 -0.14844 -0.14635 2.40610 D45 -1.12842 0.00240 0.00000 -0.15422 -0.15199 -1.28042 D46 0.73867 0.00126 0.00000 -0.11475 -0.11204 0.62663 D47 1.76958 -0.00152 0.00000 0.11207 0.11320 1.88278 D48 -0.36437 -0.00253 0.00000 0.12074 0.12398 -0.24039 D49 -2.41733 -0.00195 0.00000 0.11493 0.11780 -2.29953 D50 -0.58728 0.00076 0.00000 0.05929 0.06092 -0.52637 D51 2.77694 0.00021 0.00000 0.03724 0.03816 2.81510 D52 3.10725 -0.00136 0.00000 0.05915 0.06062 -3.11532 D53 0.18829 -0.00191 0.00000 0.03711 0.03786 0.22615 D54 1.18052 -0.00087 0.00000 0.02355 0.02326 1.20378 D55 -1.73845 -0.00143 0.00000 0.00151 0.00051 -1.73793 D56 1.17069 -0.00051 0.00000 -0.00660 -0.00650 1.16419 D57 3.11217 -0.00054 0.00000 0.00107 0.00078 3.11295 D58 -1.06487 -0.00045 0.00000 0.00193 0.00356 -1.06131 D59 -0.96688 0.00016 0.00000 -0.01387 -0.01343 -0.98031 D60 0.97460 0.00012 0.00000 -0.00620 -0.00615 0.96845 D61 3.08075 0.00021 0.00000 -0.00534 -0.00337 3.07738 D62 -3.07852 -0.00048 0.00000 -0.00267 -0.00273 -3.08125 D63 -1.13704 -0.00052 0.00000 0.00500 0.00455 -1.13249 D64 0.96911 -0.00043 0.00000 0.00586 0.00733 0.97644 D65 -0.53897 0.00116 0.00000 -0.15691 -0.15882 -0.69779 D66 1.90784 0.00106 0.00000 -0.07827 -0.07872 1.82913 D67 -0.03112 0.00044 0.00000 -0.08704 -0.08704 -0.11816 D68 -2.84949 0.00067 0.00000 -0.13693 -0.13782 -2.98731 D69 -1.28804 0.00122 0.00000 -0.12029 -0.12053 -1.40857 D70 3.05619 0.00060 0.00000 -0.12906 -0.12885 2.92733 D71 0.23782 0.00083 0.00000 -0.17895 -0.17964 0.05818 D72 0.10066 -0.00101 0.00000 0.12709 0.12695 0.22761 D73 -2.99878 -0.00107 0.00000 0.15906 0.15820 -2.84058 D74 -0.05221 0.00032 0.00000 0.01676 0.01635 -0.03586 D75 -1.91038 -0.00019 0.00000 0.01860 0.01762 -1.89276 D76 1.73326 -0.00037 0.00000 -0.02621 -0.02744 1.70583 D77 1.81158 0.00082 0.00000 0.01171 0.01210 1.82368 D78 -0.04659 0.00031 0.00000 0.01355 0.01337 -0.03322 D79 -2.68614 0.00014 0.00000 -0.03127 -0.03168 -2.71782 D80 -1.68014 0.00038 0.00000 0.07478 0.07477 -1.60537 D81 2.74488 -0.00013 0.00000 0.07662 0.07604 2.82091 D82 0.10533 -0.00030 0.00000 0.03180 0.03098 0.13632 D83 -1.85152 -0.00048 0.00000 0.07230 0.07241 -1.77910 D84 1.31517 -0.00032 0.00000 0.10335 0.10375 1.41892 D85 0.11025 -0.00083 0.00000 0.06420 0.06435 0.17460 D86 -3.00625 -0.00067 0.00000 0.09525 0.09568 -2.91056 D87 2.78571 -0.00064 0.00000 0.10513 0.10445 2.89016 D88 -0.33079 -0.00048 0.00000 0.13618 0.13578 -0.19501 D89 -1.18010 -0.00048 0.00000 0.10018 0.09902 -1.08108 D90 2.52555 -0.00062 0.00000 0.04881 0.04816 2.57371 D91 -0.12953 0.00118 0.00000 -0.11730 -0.11664 -0.24617 D92 2.99194 0.00107 0.00000 -0.14216 -0.14166 2.85028 Item Value Threshold Converged? Maximum Force 0.010306 0.000450 NO RMS Force 0.001606 0.000300 NO Maximum Displacement 0.257851 0.001800 NO RMS Displacement 0.057296 0.001200 NO Predicted change in Energy= 5.334445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523517 1.050003 0.427632 2 6 0 -0.187593 1.069647 0.129463 3 6 0 0.646543 2.278799 0.363043 4 6 0 -0.094903 3.603821 0.263695 5 6 0 -1.574112 3.441022 0.129575 6 6 0 -2.217983 2.279268 0.512232 7 1 0 0.138140 4.296863 1.111853 8 1 0 0.289334 4.110976 -0.677385 9 1 0 1.148880 2.173471 1.363517 10 1 0 1.470445 2.274775 -0.406895 11 1 0 0.374860 0.131239 -0.011469 12 1 0 -2.084784 0.104127 0.484443 13 1 0 -3.303815 2.275164 0.697733 14 1 0 -2.151876 4.376562 0.239355 15 6 0 -1.844291 0.852906 -2.412665 16 6 0 -0.813083 1.858260 -2.062998 17 6 0 -1.467380 3.073508 -1.890786 18 6 0 -2.917348 2.841252 -2.180175 19 8 0 -3.120774 1.453341 -2.290116 20 8 0 -1.850173 -0.284714 -2.839809 21 8 0 -3.882986 3.567875 -2.377876 22 1 0 0.253544 1.695268 -2.209724 23 1 0 -1.027318 4.069342 -1.993711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368935 0.000000 3 C 2.494649 1.487410 0.000000 4 C 2.930836 2.539419 1.521610 0.000000 5 C 2.410056 2.746972 2.517256 1.494172 0.000000 6 C 1.414402 2.394196 2.868408 2.514692 1.382269 7 H 3.710978 3.389116 2.211735 1.119815 2.151543 8 H 3.725191 3.182475 2.137046 1.135991 2.138330 9 H 3.046271 2.127787 1.124448 2.191462 3.247150 10 H 3.340705 2.118750 1.127668 2.160179 3.304128 11 H 2.154245 1.103098 2.196834 3.514999 3.843572 12 H 1.101331 2.158142 3.493434 4.031900 3.394346 13 H 2.177942 3.389253 3.964512 3.500119 2.161920 14 H 3.390617 3.847879 3.499580 2.197466 1.105033 15 C 2.865140 3.042045 3.992741 4.217913 3.637901 16 C 2.713159 2.412474 2.862348 2.996042 2.809213 17 C 3.077789 3.120051 3.190608 2.608968 2.056287 18 C 3.457166 3.990560 4.414253 3.810539 2.738422 19 O 3.178060 3.821666 4.681165 4.505819 3.492555 20 O 3.544622 3.662655 4.802442 5.275739 4.772270 21 O 4.447207 5.117012 5.448943 4.618307 3.410909 22 H 3.244990 2.461259 2.667224 3.143532 3.443879 23 H 3.901990 3.769771 3.400316 2.486361 2.280814 6 7 8 9 10 6 C 0.000000 7 H 3.159358 0.000000 8 H 3.325203 1.805211 0.000000 9 H 3.474427 2.365105 2.942452 0.000000 10 H 3.801225 2.858403 2.199960 1.802227 0.000000 11 H 3.407510 4.320915 4.035971 2.580776 2.439552 12 H 2.179393 4.786864 4.800117 3.938470 4.259795 13 H 1.101571 4.013204 4.262848 4.503343 4.900383 14 H 2.116004 2.451893 2.621155 4.124602 4.237495 15 C 3.275541 5.311600 4.263634 4.996250 4.127021 16 C 2.963578 4.114764 2.865306 3.961017 2.851432 17 C 2.639832 3.618028 2.373758 4.271460 3.386846 18 C 2.837956 4.721468 3.762099 5.434878 4.766356 19 O 3.057832 5.502683 4.614408 5.665471 5.029967 20 O 4.236209 6.368663 5.345621 5.718824 4.847325 21 O 3.575677 5.373926 4.538158 6.423555 5.849453 22 H 3.722706 4.220721 2.860942 3.714613 2.250970 23 H 3.301787 3.324844 1.862262 4.427318 3.460820 11 12 13 14 15 11 H 0.000000 12 H 2.509285 0.000000 13 H 4.316483 2.498986 0.000000 14 H 4.946724 4.279985 2.439866 0.000000 15 C 3.348309 3.001956 3.718548 4.420856 0.000000 16 C 2.933015 3.344198 3.741549 3.665384 1.482023 17 C 3.947483 3.852288 3.272655 2.589205 2.312032 18 C 4.783940 3.909630 2.958406 2.966016 2.271347 19 O 4.377172 3.254509 3.104213 3.985248 1.415962 20 O 3.622609 3.355129 4.602201 5.594620 1.215182 21 O 5.961509 4.839829 3.386135 3.240465 3.395370 22 H 2.700597 3.906155 4.630808 4.355843 2.269730 23 H 4.626450 4.793998 3.955425 2.519048 3.344910 16 17 18 19 20 16 C 0.000000 17 C 1.390895 0.000000 18 C 2.325497 1.496695 0.000000 19 O 2.353928 2.349067 1.407041 0.000000 20 O 2.504262 3.510674 3.368329 2.222032 0.000000 21 O 3.527922 2.513326 1.224550 2.249427 4.380428 22 H 1.088939 2.227745 3.371752 3.383935 2.956850 23 H 2.222517 1.093588 2.261678 3.363610 4.511184 21 22 23 21 O 0.000000 22 H 4.543766 0.000000 23 H 2.924704 2.706196 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.925258 -0.790251 1.381243 2 6 0 1.610093 -1.323300 0.322544 3 6 0 2.558941 -0.508887 -0.482942 4 6 0 2.233384 0.975595 -0.557931 5 6 0 1.115434 1.378649 0.347765 6 6 0 0.745896 0.611635 1.436708 7 1 0 3.126499 1.626099 -0.375786 8 1 0 1.907345 1.173787 -1.627929 9 1 0 3.595724 -0.673018 -0.079797 10 1 0 2.556980 -0.925819 -1.530701 11 1 0 1.713780 -2.415473 0.207505 12 1 0 0.416401 -1.432412 2.117194 13 1 0 0.150567 1.048622 2.254073 14 1 0 0.978558 2.470182 0.452257 15 6 0 -1.368057 -1.203031 -0.285895 16 6 0 -0.240992 -0.636238 -1.063624 17 6 0 -0.333003 0.748361 -0.968701 18 6 0 -1.555722 1.057194 -0.162675 19 8 0 -2.025618 -0.147725 0.391519 20 8 0 -1.887693 -2.294736 -0.164131 21 8 0 -2.212009 2.068267 0.053058 22 1 0 0.338704 -1.213806 -1.782065 23 1 0 0.070602 1.477037 -1.677269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2734849 0.8436521 0.6461816 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 468.6272546044 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.002733 -0.003326 -0.007793 Ang= -1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.404104784892E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-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 0.002980835 -0.001461574 0.000531384 2 6 -0.001539276 0.000276137 0.011292519 3 6 0.004191754 -0.000219918 -0.004792781 4 6 0.003530970 -0.003862749 -0.011854843 5 6 -0.003861822 0.004604577 0.038980548 6 6 -0.001415720 0.000645543 -0.002571541 7 1 -0.000119261 -0.003953219 0.002851961 8 1 0.002814419 0.003852028 0.009348208 9 1 -0.002028421 0.000498446 0.000798740 10 1 0.001520514 0.000914487 0.002322492 11 1 -0.001421523 0.000808150 -0.004383352 12 1 -0.000016067 0.000330268 0.000529667 13 1 0.000322405 -0.000170357 0.000726038 14 1 0.000508872 0.002712472 -0.008638384 15 6 0.000431625 0.006759513 0.002843603 16 6 0.000080733 0.001473214 -0.007249964 17 6 -0.002011653 -0.001969640 -0.021879579 18 6 -0.007842173 0.002733150 0.000262746 19 8 -0.003576431 0.005049389 -0.008038799 20 8 0.002404018 -0.012143992 0.000068005 21 8 0.008239198 -0.007392423 0.004727476 22 1 -0.000666536 -0.001873914 0.000205972 23 1 -0.002526460 0.002390413 -0.006080114 ------------------------------------------------------------------- Cartesian Forces: Max 0.038980548 RMS 0.006900493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019984871 RMS 0.002624696 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03694 -0.00406 0.00474 0.00926 0.01130 Eigenvalues --- 0.01249 0.01663 0.01922 0.02130 0.02515 Eigenvalues --- 0.02847 0.02976 0.03344 0.03574 0.03706 Eigenvalues --- 0.03942 0.04082 0.04303 0.04454 0.04851 Eigenvalues --- 0.05057 0.05444 0.06075 0.06354 0.07049 Eigenvalues --- 0.09088 0.09282 0.09978 0.10332 0.10679 Eigenvalues --- 0.11264 0.11318 0.13024 0.14557 0.15087 Eigenvalues --- 0.16255 0.17600 0.19684 0.20741 0.27004 Eigenvalues --- 0.27950 0.31307 0.34037 0.34996 0.38535 Eigenvalues --- 0.39194 0.39343 0.39743 0.40082 0.40408 Eigenvalues --- 0.40864 0.41337 0.43493 0.44062 0.46300 Eigenvalues --- 0.49215 0.50699 0.51504 0.57271 0.63140 Eigenvalues --- 0.67874 0.68608 0.770351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 D68 R17 1 0.59888 0.37927 0.19966 -0.19589 0.17407 D80 D71 D1 A37 D11 1 0.16722 -0.15681 -0.13962 -0.13584 0.12893 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00050 -0.08758 0.01492 -0.03694 2 R2 -0.01475 0.08860 -0.00160 -0.00406 3 R3 0.01010 0.00214 -0.00393 0.00474 4 R4 0.05512 -0.00904 -0.01351 0.00926 5 R5 0.01183 0.00273 0.00402 0.01130 6 R6 0.13280 0.59888 0.00401 0.01249 7 R7 0.07640 0.01175 -0.00377 0.01663 8 R8 0.01883 0.00510 0.00073 0.01922 9 R9 0.02010 -0.00005 0.00118 0.02130 10 R10 0.03539 -0.02686 -0.00246 0.02515 11 R11 0.01735 0.00879 -0.00246 0.02847 12 R12 -0.00698 -0.02234 -0.00338 0.02976 13 R13 0.00922 -0.10308 -0.00063 0.03344 14 R14 0.01242 -0.00122 0.00019 0.03574 15 R15 0.15651 0.37927 -0.00049 0.03706 16 R16 0.01020 0.00483 0.00119 0.03942 17 R17 0.50754 0.17407 -0.00044 0.04082 18 R18 0.04555 0.00285 0.00018 0.04303 19 R19 0.03185 0.01489 0.00202 0.04454 20 R20 -0.10975 0.01277 -0.00216 0.04851 21 R21 -0.04162 -0.11643 -0.00136 0.05057 22 R22 0.00748 -0.00540 0.00035 0.05444 23 R23 0.03966 0.00458 -0.00332 0.06075 24 R24 0.02407 -0.01506 -0.00173 0.06354 25 R25 0.01702 0.01018 0.00291 0.07049 26 R26 -0.12030 0.07688 0.00004 0.09088 27 A1 -0.00929 0.01525 -0.00175 0.09282 28 A2 0.00392 0.02255 -0.00094 0.09978 29 A3 0.00253 -0.03409 0.00141 0.10332 30 A4 -0.01734 0.01829 -0.00363 0.10679 31 A5 -0.00531 0.02382 0.00022 0.11264 32 A6 0.04981 -0.07966 -0.00016 0.11318 33 A7 -0.01000 0.00060 -0.00057 0.13024 34 A8 0.07179 -0.05708 -0.00403 0.14557 35 A9 -0.01595 -0.00125 0.00239 0.15087 36 A10 -0.04083 0.00887 -0.00097 0.16255 37 A11 0.00871 -0.01769 0.00319 0.17600 38 A12 0.00941 0.00860 -0.00350 0.19684 39 A13 0.01887 -0.02415 0.00669 0.20741 40 A14 0.01193 0.01960 -0.00138 0.27004 41 A15 -0.00612 0.00600 -0.00547 0.27950 42 A16 -0.02146 0.01804 -0.00635 0.31307 43 A17 0.02051 -0.03056 -0.00215 0.34037 44 A18 0.01288 0.02220 0.00424 0.34996 45 A19 0.00980 -0.02835 0.00240 0.38535 46 A20 -0.02008 0.03023 -0.00042 0.39194 47 A21 -0.00254 -0.00792 0.00003 0.39343 48 A22 -0.02422 0.01893 -0.00116 0.39743 49 A23 -0.02858 0.00364 -0.00047 0.40082 50 A24 0.08425 -0.02588 -0.00182 0.40408 51 A25 -0.02612 0.04194 -0.00138 0.40864 52 A26 0.08005 -0.01965 0.00251 0.41337 53 A27 -0.01871 -0.07888 0.00442 0.43493 54 A28 -0.00664 0.01434 0.00186 0.44062 55 A29 -0.00068 -0.03625 -0.00248 0.46300 56 A30 0.00099 0.02448 0.00159 0.49215 57 A31 0.05735 0.03508 -0.00502 0.50699 58 A32 -0.03526 -0.01316 -0.00719 0.51504 59 A33 0.05235 0.00418 0.00176 0.57271 60 A34 -0.01535 0.01168 -0.01282 0.63140 61 A35 0.07584 -0.01752 0.01134 0.67874 62 A36 0.03774 -0.01399 0.00025 0.68608 63 A37 0.02191 -0.13584 0.00244 0.77035 64 A38 0.01649 0.02009 0.000001000.00000 65 A39 -0.05776 0.00616 0.000001000.00000 66 A40 -0.00056 0.02631 0.000001000.00000 67 A41 -0.06309 -0.02025 0.000001000.00000 68 A42 0.12571 -0.02896 0.000001000.00000 69 A43 0.12186 -0.03735 0.000001000.00000 70 A44 0.01970 0.02059 0.000001000.00000 71 A45 -0.03494 0.04226 0.000001000.00000 72 A46 -0.07378 -0.02432 0.000001000.00000 73 A47 -0.03126 -0.01240 0.000001000.00000 74 A48 0.05024 -0.02675 0.000001000.00000 75 A49 -0.01888 0.03873 0.000001000.00000 76 A50 0.02655 -0.01593 0.000001000.00000 77 A51 -0.09919 -0.00267 0.000001000.00000 78 D1 0.14440 -0.13962 0.000001000.00000 79 D2 0.01731 0.02448 0.000001000.00000 80 D3 0.02835 -0.02239 0.000001000.00000 81 D4 0.11854 -0.10823 0.000001000.00000 82 D5 -0.00855 0.05587 0.000001000.00000 83 D6 0.00249 0.00900 0.000001000.00000 84 D7 0.01973 0.02365 0.000001000.00000 85 D8 -0.01588 0.04093 0.000001000.00000 86 D9 0.04498 -0.01127 0.000001000.00000 87 D10 0.00937 0.00601 0.000001000.00000 88 D11 -0.15205 0.12893 0.000001000.00000 89 D12 -0.14986 0.08928 0.000001000.00000 90 D13 -0.14789 0.09185 0.000001000.00000 91 D14 -0.03261 -0.03017 0.000001000.00000 92 D15 -0.03041 -0.06983 0.000001000.00000 93 D16 -0.02845 -0.06725 0.000001000.00000 94 D17 -0.04922 0.00008 0.000001000.00000 95 D18 -0.04703 -0.03957 0.000001000.00000 96 D19 -0.04507 -0.03700 0.000001000.00000 97 D20 -0.07980 0.01499 0.000001000.00000 98 D21 -0.01962 0.02554 0.000001000.00000 99 D22 -0.01481 0.01935 0.000001000.00000 100 D23 -0.05894 -0.00629 0.000001000.00000 101 D24 0.00124 0.00426 0.000001000.00000 102 D25 0.00605 -0.00194 0.000001000.00000 103 D26 -0.07103 0.01365 0.000001000.00000 104 D27 -0.01085 0.02420 0.000001000.00000 105 D28 -0.00604 0.01801 0.000001000.00000 106 D29 0.01270 0.00088 0.000001000.00000 107 D30 0.02537 -0.04828 0.000001000.00000 108 D31 0.04099 -0.06042 0.000001000.00000 109 D32 0.01696 0.03751 0.000001000.00000 110 D33 0.02963 -0.01164 0.000001000.00000 111 D34 0.04525 -0.02379 0.000001000.00000 112 D35 0.00675 0.03219 0.000001000.00000 113 D36 0.01941 -0.01697 0.000001000.00000 114 D37 0.03503 -0.02911 0.000001000.00000 115 D38 0.13155 -0.11051 0.000001000.00000 116 D39 -0.02913 0.02682 0.000001000.00000 117 D40 -0.01386 -0.07392 0.000001000.00000 118 D41 0.11288 -0.06063 0.000001000.00000 119 D42 -0.04780 0.07670 0.000001000.00000 120 D43 -0.03253 -0.02404 0.000001000.00000 121 D44 0.12189 -0.05294 0.000001000.00000 122 D45 -0.03879 0.08439 0.000001000.00000 123 D46 -0.02352 -0.01634 0.000001000.00000 124 D47 -0.05065 0.02845 0.000001000.00000 125 D48 -0.02165 -0.02165 0.000001000.00000 126 D49 -0.02162 0.00032 0.000001000.00000 127 D50 -0.16483 0.10863 0.000001000.00000 128 D51 -0.12858 0.09820 0.000001000.00000 129 D52 -0.00116 -0.01945 0.000001000.00000 130 D53 0.03509 -0.02988 0.000001000.00000 131 D54 -0.01718 0.06937 0.000001000.00000 132 D55 0.01907 0.05894 0.000001000.00000 133 D56 0.01040 0.01465 0.000001000.00000 134 D57 0.06383 0.01908 0.000001000.00000 135 D58 0.01493 -0.01316 0.000001000.00000 136 D59 0.00432 0.00395 0.000001000.00000 137 D60 0.05775 0.00838 0.000001000.00000 138 D61 0.00885 -0.02387 0.000001000.00000 139 D62 0.00568 -0.00695 0.000001000.00000 140 D63 0.05911 -0.00251 0.000001000.00000 141 D64 0.01021 -0.03476 0.000001000.00000 142 D65 0.14243 -0.04433 0.000001000.00000 143 D66 0.07899 -0.02224 0.000001000.00000 144 D67 0.00226 -0.00618 0.000001000.00000 145 D68 0.14763 -0.19589 0.000001000.00000 146 D69 0.10157 0.01684 0.000001000.00000 147 D70 0.02484 0.03289 0.000001000.00000 148 D71 0.17022 -0.15681 0.000001000.00000 149 D72 0.00992 0.00259 0.000001000.00000 150 D73 -0.01185 -0.02713 0.000001000.00000 151 D74 0.00660 -0.01158 0.000001000.00000 152 D75 -0.11732 0.02086 0.000001000.00000 153 D76 0.10126 -0.05829 0.000001000.00000 154 D77 0.11436 -0.02876 0.000001000.00000 155 D78 -0.00956 0.00368 0.000001000.00000 156 D79 0.20902 -0.07548 0.000001000.00000 157 D80 -0.05054 0.16722 0.000001000.00000 158 D81 -0.17446 0.19966 0.000001000.00000 159 D82 0.04411 0.12050 0.000001000.00000 160 D83 0.02612 0.02737 0.000001000.00000 161 D84 0.02520 0.03572 0.000001000.00000 162 D85 0.01396 -0.00005 0.000001000.00000 163 D86 0.01304 0.00830 0.000001000.00000 164 D87 -0.17950 0.09379 0.000001000.00000 165 D88 -0.18042 0.10214 0.000001000.00000 166 D89 -0.15948 0.01262 0.000001000.00000 167 D90 0.06274 -0.08989 0.000001000.00000 168 D91 -0.01506 0.00084 0.000001000.00000 169 D92 -0.01165 -0.00794 0.000001000.00000 RFO step: Lambda0=5.270996080D-03 Lambda=-1.35964992D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.682 Iteration 1 RMS(Cart)= 0.05107640 RMS(Int)= 0.00296635 Iteration 2 RMS(Cart)= 0.00247096 RMS(Int)= 0.00063495 Iteration 3 RMS(Cart)= 0.00001290 RMS(Int)= 0.00063484 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58691 -0.00134 0.00000 0.00788 0.00851 2.59542 R2 2.67283 0.00116 0.00000 -0.00957 -0.00903 2.66380 R3 2.08121 -0.00025 0.00000 0.00005 0.00005 2.08127 R4 2.81080 0.00104 0.00000 -0.00166 -0.00179 2.80901 R5 2.08455 -0.00085 0.00000 -0.00038 -0.00038 2.08417 R6 4.55891 0.00781 0.00000 -0.13106 -0.13124 4.42768 R7 2.87543 -0.00140 0.00000 -0.00919 -0.00935 2.86608 R8 2.12490 -0.00024 0.00000 -0.00113 -0.00113 2.12377 R9 2.13098 -0.00048 0.00000 -0.00193 -0.00193 2.12905 R10 2.82358 0.00128 0.00000 0.00449 0.00420 2.82777 R11 2.11614 -0.00031 0.00000 -0.00097 -0.00097 2.11517 R12 2.14671 -0.00081 0.00000 0.00465 0.00429 2.15100 R13 2.61211 -0.00068 0.00000 0.00517 0.00507 2.61718 R14 2.08821 0.00117 0.00000 -0.00037 -0.00037 2.08784 R15 3.88582 0.01998 0.00000 0.09306 0.09300 3.97882 R16 2.08167 -0.00019 0.00000 -0.00011 -0.00011 2.08156 R17 3.51917 0.00851 0.00000 0.13849 0.13860 3.65777 R18 2.80062 0.00129 0.00000 0.00726 0.00752 2.80814 R19 2.67578 0.00350 0.00000 -0.00945 -0.00948 2.66630 R20 2.29636 0.01133 0.00000 0.03197 0.03197 2.32833 R21 2.62841 0.00283 0.00000 0.02839 0.02821 2.65662 R22 2.05780 -0.00040 0.00000 0.00101 0.00101 2.05881 R23 2.82834 0.00092 0.00000 -0.00419 -0.00434 2.82400 R24 2.06658 0.00386 0.00000 -0.00349 -0.00289 2.06369 R25 2.65892 -0.00102 0.00000 -0.00129 -0.00157 2.65736 R26 2.31406 -0.01165 0.00000 -0.07513 -0.07513 2.23893 A1 2.07112 0.00082 0.00000 -0.01154 -0.01176 2.05937 A2 2.11870 -0.00018 0.00000 -0.00075 -0.00202 2.11667 A3 2.08647 -0.00061 0.00000 0.00355 0.00220 2.08867 A4 2.12320 0.00058 0.00000 -0.00737 -0.00959 2.11361 A5 2.10972 -0.00042 0.00000 -0.01194 -0.01262 2.09709 A6 1.52039 0.00217 0.00000 0.04161 0.04222 1.56261 A7 2.01051 -0.00010 0.00000 -0.00274 -0.00301 2.00750 A8 1.59318 0.00106 0.00000 0.04068 0.04046 1.63364 A9 1.86939 -0.00345 0.00000 -0.01062 -0.01048 1.85891 A10 2.00907 -0.00156 0.00000 -0.01131 -0.01272 1.99635 A11 1.89031 0.00023 0.00000 -0.00543 -0.00500 1.88531 A12 1.87508 0.00184 0.00000 0.00978 0.01021 1.88529 A13 1.93622 -0.00055 0.00000 0.00670 0.00706 1.94328 A14 1.89077 0.00056 0.00000 -0.00283 -0.00240 1.88838 A15 1.85538 -0.00037 0.00000 0.00447 0.00427 1.85965 A16 1.97510 0.00171 0.00000 -0.00637 -0.00710 1.96800 A17 1.96933 -0.00143 0.00000 0.00556 0.00573 1.97506 A18 1.85254 -0.00018 0.00000 -0.00200 -0.00173 1.85082 A19 1.91925 -0.00182 0.00000 0.00999 0.01037 1.92961 A20 1.88508 0.00108 0.00000 0.00932 0.00916 1.89424 A21 1.85539 0.00079 0.00000 -0.01762 -0.01750 1.83788 A22 2.12688 -0.00031 0.00000 0.00779 0.00710 2.13399 A23 2.00033 0.00072 0.00000 -0.00313 -0.00264 1.99770 A24 1.62711 -0.00214 0.00000 -0.01426 -0.01453 1.61258 A25 2.02696 0.00138 0.00000 -0.00509 -0.00487 2.02209 A26 1.71728 0.00027 0.00000 -0.00760 -0.00721 1.71007 A27 1.85049 -0.00166 0.00000 0.02440 0.02426 1.87475 A28 2.07738 -0.00079 0.00000 -0.00248 -0.00259 2.07479 A29 2.08382 0.00000 0.00000 0.00157 0.00154 2.08536 A30 2.10470 0.00085 0.00000 -0.00238 -0.00242 2.10228 A31 1.91393 0.00322 0.00000 0.02345 0.02254 1.93647 A32 1.89567 -0.00076 0.00000 0.00853 0.00711 1.90278 A33 2.37657 -0.00250 0.00000 -0.03555 -0.03553 2.34105 A34 2.00759 0.00324 0.00000 0.03123 0.03133 2.03892 A35 1.74475 0.00097 0.00000 -0.02222 -0.02153 1.72322 A36 1.87031 -0.00090 0.00000 0.02338 0.02319 1.89349 A37 1.38937 -0.00113 0.00000 0.08758 0.08825 1.47762 A38 1.86982 0.00074 0.00000 -0.00039 -0.00132 1.86851 A39 2.15104 -0.00170 0.00000 -0.01533 -0.01650 2.13454 A40 2.22463 0.00125 0.00000 -0.01377 -0.01764 2.20699 A41 1.87782 -0.00151 0.00000 -0.03166 -0.03214 1.84568 A42 1.73901 0.00145 0.00000 0.02463 0.02529 1.76430 A43 1.52139 -0.00078 0.00000 0.03833 0.03863 1.56001 A44 1.87151 -0.00114 0.00000 -0.00701 -0.00739 1.86412 A45 2.20765 0.00068 0.00000 0.00867 0.00910 2.21675 A46 2.10941 0.00101 0.00000 -0.01725 -0.01797 2.09145 A47 1.88414 0.00180 0.00000 0.01720 0.01549 1.89963 A48 2.35052 -0.00029 0.00000 0.03536 0.03619 2.38671 A49 2.04731 -0.00152 0.00000 -0.05221 -0.05135 1.99596 A50 1.86995 0.00024 0.00000 0.01105 0.00897 1.87892 A51 1.81145 -0.00115 0.00000 -0.08240 -0.08145 1.73000 D1 0.38487 0.00040 0.00000 0.06661 0.06621 0.45108 D2 -3.07033 0.00062 0.00000 -0.01860 -0.01846 -3.08879 D3 -1.18115 -0.00216 0.00000 -0.00728 -0.00702 -1.18817 D4 -2.88325 0.00065 0.00000 -0.01304 -0.01331 -2.89655 D5 -0.05526 0.00087 0.00000 -0.09825 -0.09798 -0.15324 D6 1.83392 -0.00191 0.00000 -0.08693 -0.08654 1.74738 D7 0.14037 -0.00061 0.00000 -0.01417 -0.01409 0.12628 D8 3.08451 -0.00019 0.00000 -0.03306 -0.03306 3.05146 D9 -2.87709 -0.00089 0.00000 0.06427 0.06440 -2.81269 D10 0.06706 -0.00046 0.00000 0.04538 0.04543 0.11249 D11 -0.51324 -0.00029 0.00000 -0.11067 -0.11060 -0.62384 D12 1.66498 -0.00197 0.00000 -0.11439 -0.11440 1.55058 D13 -2.62072 -0.00136 0.00000 -0.10693 -0.10674 -2.72746 D14 2.92530 -0.00043 0.00000 -0.02848 -0.02845 2.89685 D15 -1.17967 -0.00212 0.00000 -0.03221 -0.03225 -1.21192 D16 0.81782 -0.00150 0.00000 -0.02474 -0.02460 0.79323 D17 1.01214 0.00292 0.00000 -0.03669 -0.03680 0.97534 D18 -3.09283 0.00123 0.00000 -0.04041 -0.04060 -3.13342 D19 -1.09534 0.00185 0.00000 -0.03295 -0.03295 -1.12828 D20 -0.87747 -0.00121 0.00000 -0.02798 -0.02720 -0.90467 D21 1.06944 -0.00030 0.00000 -0.03006 -0.03045 1.03900 D22 -3.01121 0.00073 0.00000 -0.02275 -0.02124 -3.03245 D23 -3.00028 -0.00174 0.00000 -0.01855 -0.01862 -3.01889 D24 -1.05337 -0.00082 0.00000 -0.02063 -0.02186 -1.07523 D25 1.14917 0.00020 0.00000 -0.01332 -0.01265 1.13652 D26 1.24267 -0.00139 0.00000 -0.02822 -0.02791 1.21476 D27 -3.09361 -0.00047 0.00000 -0.03029 -0.03115 -3.12476 D28 -0.89107 0.00055 0.00000 -0.02298 -0.02194 -0.91301 D29 0.13602 0.00088 0.00000 0.09414 0.09390 0.22992 D30 2.32939 -0.00138 0.00000 0.10713 0.10694 2.43633 D31 -1.92849 -0.00128 0.00000 0.08758 0.08778 -1.84070 D32 -2.01803 0.00222 0.00000 0.10467 0.10463 -1.91340 D33 0.17534 -0.00004 0.00000 0.11767 0.11767 0.29302 D34 2.20065 0.00006 0.00000 0.09812 0.09851 2.29916 D35 2.23490 0.00264 0.00000 0.09719 0.09693 2.33183 D36 -1.85491 0.00038 0.00000 0.11019 0.10997 -1.74494 D37 0.17039 0.00048 0.00000 0.09064 0.09081 0.26121 D38 0.36060 -0.00159 0.00000 -0.05091 -0.05108 0.30952 D39 2.95727 0.00233 0.00000 -0.05357 -0.05361 2.90366 D40 -1.41887 -0.00046 0.00000 -0.03409 -0.03430 -1.45317 D41 -1.85937 0.00047 0.00000 -0.06150 -0.06163 -1.92100 D42 0.73730 0.00439 0.00000 -0.06416 -0.06416 0.67314 D43 2.64434 0.00160 0.00000 -0.04468 -0.04485 2.59949 D44 2.40610 -0.00011 0.00000 -0.05107 -0.05148 2.35462 D45 -1.28042 0.00381 0.00000 -0.05373 -0.05401 -1.33443 D46 0.62663 0.00102 0.00000 -0.03425 -0.03470 0.59193 D47 1.88278 -0.00055 0.00000 0.03166 0.03101 1.91378 D48 -0.24039 -0.00306 0.00000 0.03527 0.03544 -0.20495 D49 -2.29953 -0.00190 0.00000 0.02815 0.02801 -2.27152 D50 -0.52637 0.00178 0.00000 0.00730 0.00747 -0.51890 D51 2.81510 0.00145 0.00000 0.02597 0.02616 2.84126 D52 -3.11532 -0.00199 0.00000 0.00935 0.00932 -3.10600 D53 0.22615 -0.00232 0.00000 0.02802 0.02801 0.25416 D54 1.20378 -0.00070 0.00000 -0.01288 -0.01305 1.19074 D55 -1.73793 -0.00103 0.00000 0.00578 0.00565 -1.73229 D56 1.16419 -0.00034 0.00000 -0.02895 -0.02904 1.13515 D57 3.11295 -0.00146 0.00000 -0.03632 -0.03724 3.07571 D58 -1.06131 -0.00051 0.00000 -0.04631 -0.04620 -1.10751 D59 -0.98031 0.00039 0.00000 -0.03267 -0.03225 -1.01256 D60 0.96845 -0.00073 0.00000 -0.04004 -0.04045 0.92800 D61 3.07738 0.00023 0.00000 -0.05003 -0.04940 3.02797 D62 -3.08125 -0.00067 0.00000 -0.03219 -0.03210 -3.11335 D63 -1.13249 -0.00179 0.00000 -0.03956 -0.04030 -1.17278 D64 0.97644 -0.00084 0.00000 -0.04955 -0.04925 0.92719 D65 -0.69779 0.00091 0.00000 -0.04688 -0.04661 -0.74440 D66 1.82913 0.00168 0.00000 0.07410 0.07383 1.90296 D67 -0.11816 0.00205 0.00000 0.05762 0.05756 -0.06059 D68 -2.98731 0.00077 0.00000 0.16335 0.16363 -2.82368 D69 -1.40857 0.00168 0.00000 0.13694 0.13616 -1.27241 D70 2.92733 0.00205 0.00000 0.12045 0.11988 3.04722 D71 0.05818 0.00077 0.00000 0.22618 0.22595 0.28413 D72 0.22761 -0.00327 0.00000 -0.10178 -0.10163 0.12597 D73 -2.84058 -0.00297 0.00000 -0.14591 -0.14787 -2.98845 D74 -0.03586 -0.00039 0.00000 0.03490 0.03511 -0.00075 D75 -1.89276 -0.00092 0.00000 0.02324 0.02291 -1.86985 D76 1.70583 -0.00234 0.00000 0.06399 0.06412 1.76995 D77 1.82368 0.00063 0.00000 0.01940 0.01982 1.84350 D78 -0.03322 0.00010 0.00000 0.00774 0.00762 -0.02560 D79 -2.71782 -0.00132 0.00000 0.04849 0.04883 -2.66899 D80 -1.60537 0.00138 0.00000 -0.09234 -0.09153 -1.69690 D81 2.82091 0.00085 0.00000 -0.10400 -0.10373 2.71719 D82 0.13632 -0.00057 0.00000 -0.06325 -0.06252 0.07380 D83 -1.77910 -0.00043 0.00000 -0.04392 -0.04311 -1.82221 D84 1.41892 -0.00035 0.00000 -0.05007 -0.04979 1.36913 D85 0.17460 -0.00185 0.00000 -0.07071 -0.07045 0.10415 D86 -2.91056 -0.00176 0.00000 -0.07686 -0.07712 -2.98769 D87 2.89016 -0.00059 0.00000 -0.10073 -0.09985 2.79031 D88 -0.19501 -0.00050 0.00000 -0.10688 -0.10652 -0.30153 D89 -1.08108 -0.00019 0.00000 0.01376 0.01370 -1.06738 D90 2.57371 -0.00128 0.00000 0.05588 0.05593 2.62964 D91 -0.24617 0.00299 0.00000 0.10405 0.10451 -0.14166 D92 2.85028 0.00294 0.00000 0.11176 0.11224 2.96252 Item Value Threshold Converged? Maximum Force 0.019985 0.000450 NO RMS Force 0.002625 0.000300 NO Maximum Displacement 0.225467 0.001800 NO RMS Displacement 0.051264 0.001200 NO Predicted change in Energy=-6.365374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545546 1.064817 0.421246 2 6 0 -0.216917 1.086039 0.073927 3 6 0 0.637704 2.263429 0.378807 4 6 0 -0.071890 3.598876 0.263354 5 6 0 -1.558932 3.458344 0.173110 6 6 0 -2.216095 2.298257 0.547846 7 1 0 0.206488 4.317020 1.075519 8 1 0 0.305755 4.073544 -0.699826 9 1 0 1.074587 2.119718 1.404244 10 1 0 1.503543 2.261615 -0.342061 11 1 0 0.329681 0.141177 -0.083693 12 1 0 -2.124660 0.128074 0.409769 13 1 0 -3.300497 2.308458 0.740982 14 1 0 -2.117459 4.399305 0.325781 15 6 0 -1.820271 0.850495 -2.401760 16 6 0 -0.805005 1.877514 -2.051511 17 6 0 -1.487499 3.097176 -1.899953 18 6 0 -2.927342 2.826078 -2.194204 19 8 0 -3.100681 1.442728 -2.377858 20 8 0 -1.763467 -0.338304 -2.720497 21 8 0 -3.912498 3.466470 -2.346186 22 1 0 0.252930 1.751722 -2.279330 23 1 0 -1.082120 4.100224 -2.048776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373440 0.000000 3 C 2.490995 1.486464 0.000000 4 C 2.935652 2.524137 1.516665 0.000000 5 C 2.406392 2.727394 2.509053 1.496392 0.000000 6 C 1.409624 2.385537 2.859014 2.523918 1.384952 7 H 3.751603 3.409061 2.211016 1.119302 2.160643 8 H 3.706286 3.130026 2.133110 1.138262 2.148848 9 H 2.990686 2.122785 1.123850 2.191791 3.200474 10 H 3.363318 2.124855 1.126646 2.153320 3.328111 11 H 2.150477 1.102895 2.193795 3.498197 3.825756 12 H 1.101359 2.161012 3.491613 4.035068 3.386260 13 H 2.174564 3.383450 3.955076 3.509588 2.162814 14 H 3.384525 3.827952 3.486503 2.197484 1.104838 15 C 2.844427 2.958927 3.971093 4.208713 3.674116 16 C 2.706178 2.343025 2.852505 2.976432 2.831319 17 C 3.085744 3.091157 3.225581 2.633544 2.105501 18 C 3.442670 3.939360 4.432439 3.845831 2.806507 19 O 3.224321 3.801917 4.716809 4.560544 3.598213 20 O 3.447722 3.497053 4.705351 5.221704 4.778005 21 O 4.362233 5.018039 5.438496 4.645159 3.447636 22 H 3.316544 2.490323 2.734153 3.159546 3.494262 23 H 3.940745 3.786787 3.496394 2.572521 2.361385 6 7 8 9 10 6 C 0.000000 7 H 3.197304 0.000000 8 H 3.326869 1.794710 0.000000 9 H 3.404979 2.385328 2.972481 0.000000 10 H 3.824786 2.813641 2.201313 1.803807 0.000000 11 H 3.396000 4.335506 3.980415 2.585240 2.437409 12 H 2.176493 4.839912 4.764961 3.897539 4.275641 13 H 1.101514 4.055266 4.265737 4.429097 4.924833 14 H 2.115051 2.443278 2.651406 4.068016 4.257627 15 C 3.309511 5.311875 4.219551 4.947403 4.157086 16 C 2.987449 4.092997 2.807737 3.941290 2.898129 17 C 2.675975 3.634700 2.368409 4.293882 3.474410 18 C 2.881545 4.768112 3.773892 5.428002 4.835473 19 O 3.173983 5.578955 4.619610 5.674106 5.100385 20 O 4.223552 6.321590 5.275339 5.577626 4.805194 21 O 3.552172 5.421951 4.568665 6.383610 5.899296 22 H 3.793114 4.223497 2.808645 3.791999 2.361575 23 H 3.357891 3.386552 1.935608 4.527376 3.602640 11 12 13 14 15 11 H 0.000000 12 H 2.503491 0.000000 13 H 4.307597 2.499274 0.000000 14 H 4.928267 4.272063 2.437952 0.000000 15 C 3.240195 2.918773 3.767433 4.485738 0.000000 16 C 2.859141 3.295441 3.769775 3.705871 1.486004 17 C 3.916488 3.815279 3.299026 2.654483 2.325966 18 C 4.719232 3.834606 3.003746 3.079168 2.274118 19 O 4.327195 3.232924 3.242928 4.125257 1.410943 20 O 3.400575 3.185363 4.620568 5.643586 1.232098 21 O 5.845728 4.683646 3.353528 3.351382 3.350197 22 H 2.724072 3.939597 4.696710 4.406251 2.263926 23 H 4.639913 4.786368 3.989282 2.607662 3.351149 16 17 18 19 20 16 C 0.000000 17 C 1.405824 0.000000 18 C 2.329045 1.494398 0.000000 19 O 2.359167 2.359650 1.406213 0.000000 20 O 2.505203 3.542876 3.412463 2.253357 0.000000 21 O 3.502588 2.493215 1.184792 2.180729 4.385743 22 H 1.089474 2.232323 3.357919 3.369257 2.937463 23 H 2.239920 1.092056 2.247097 3.353382 4.540482 21 22 23 21 O 0.000000 22 H 4.505066 0.000000 23 H 2.915671 2.711268 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886035 -0.755737 1.394100 2 6 0 1.528314 -1.312329 0.315203 3 6 0 2.550133 -0.548696 -0.447901 4 6 0 2.256780 0.933726 -0.576896 5 6 0 1.171144 1.391405 0.345663 6 6 0 0.772351 0.648399 1.444297 7 1 0 3.167217 1.574422 -0.460920 8 1 0 1.911386 1.093887 -1.649600 9 1 0 3.549486 -0.727437 0.034162 10 1 0 2.610701 -0.986822 -1.484101 11 1 0 1.593876 -2.408663 0.214546 12 1 0 0.306252 -1.375129 2.096380 13 1 0 0.188732 1.116478 2.252766 14 1 0 1.093295 2.488369 0.451852 15 6 0 -1.365691 -1.189481 -0.288862 16 6 0 -0.233684 -0.621146 -1.065883 17 6 0 -0.340153 0.778362 -0.985989 18 6 0 -1.566427 1.073353 -0.184455 19 8 0 -2.086866 -0.135455 0.310885 20 8 0 -1.790992 -2.330726 -0.102468 21 8 0 -2.207137 2.030906 0.091798 22 1 0 0.284568 -1.187820 -1.838702 23 1 0 0.021636 1.507775 -1.713761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2729101 0.8474356 0.6486178 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 468.7742014824 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004867 0.001541 0.001377 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.396624092557E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000559258 -0.000314273 -0.005523973 2 6 0.000682668 -0.003744385 0.012691563 3 6 0.005778574 -0.000416022 -0.004897408 4 6 0.000296330 -0.001046863 -0.014328456 5 6 -0.001200631 0.005310054 0.032980609 6 6 -0.001515026 0.002380990 -0.004805582 7 1 -0.000886297 -0.004281713 0.004073074 8 1 0.000448070 0.002951011 0.008621470 9 1 -0.001451809 0.000938941 0.001107659 10 1 0.001557955 0.000111941 0.002055718 11 1 -0.001118494 0.000618215 -0.006298718 12 1 0.000528201 -0.000238744 0.003216491 13 1 0.000479056 0.000177339 0.001707140 14 1 0.000311108 0.002788426 -0.010113839 15 6 0.002075615 -0.021385007 -0.002618467 16 6 -0.007020416 0.011945916 -0.008562405 17 6 0.002469472 -0.014969949 -0.016636871 18 6 0.059411892 -0.039399218 0.010915893 19 8 0.009181930 -0.016150862 -0.005649950 20 8 -0.003061067 0.022695427 0.007104818 21 8 -0.067188730 0.052545118 -0.007302844 22 1 0.000250974 -0.002022875 0.003335449 23 1 -0.000588632 0.001506533 -0.001071369 ------------------------------------------------------------------- Cartesian Forces: Max 0.067188730 RMS 0.015536679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085205442 RMS 0.007204105 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03267 -0.01428 0.00450 0.00873 0.01118 Eigenvalues --- 0.01242 0.01695 0.01915 0.02131 0.02565 Eigenvalues --- 0.02831 0.02991 0.03357 0.03563 0.03706 Eigenvalues --- 0.03936 0.04083 0.04302 0.04455 0.04851 Eigenvalues --- 0.05067 0.05467 0.06113 0.06351 0.07039 Eigenvalues --- 0.09086 0.09298 0.09984 0.10323 0.10720 Eigenvalues --- 0.11166 0.11286 0.13017 0.14646 0.15135 Eigenvalues --- 0.16208 0.17630 0.19700 0.20711 0.26994 Eigenvalues --- 0.27986 0.31266 0.33944 0.35504 0.38517 Eigenvalues --- 0.39195 0.39357 0.39777 0.40073 0.40449 Eigenvalues --- 0.40864 0.41336 0.43502 0.44060 0.46362 Eigenvalues --- 0.49155 0.50926 0.52001 0.57417 0.64841 Eigenvalues --- 0.68637 0.70205 0.775621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 R17 D81 D38 1 0.58193 0.42630 0.21701 0.16552 -0.14820 D68 D80 D4 D1 D50 1 -0.13945 0.13711 -0.13012 -0.12566 0.12180 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00588 -0.09032 0.01689 -0.03267 2 R2 -0.01848 0.08841 -0.01504 -0.01428 3 R3 0.00799 0.00236 0.01131 0.00450 4 R4 0.05209 -0.00951 -0.00294 0.00873 5 R5 0.00969 0.00288 0.00147 0.01118 6 R6 0.07296 0.58193 0.00209 0.01242 7 R7 0.07017 0.00708 0.00011 0.01695 8 R8 0.01516 0.00471 0.00070 0.01915 9 R9 0.01613 -0.00036 0.00037 0.02131 10 R10 0.03345 -0.02727 0.00072 0.02565 11 R11 0.01401 0.00846 -0.00217 0.02831 12 R12 -0.01223 -0.01859 -0.00067 0.02991 13 R13 0.01268 -0.10447 0.00065 0.03357 14 R14 0.01015 -0.00166 0.00012 0.03563 15 R15 0.13443 0.42630 -0.00082 0.03706 16 R16 0.00805 0.00516 -0.00021 0.03936 17 R17 0.48415 0.21701 -0.00087 0.04083 18 R18 0.04193 0.00617 -0.00014 0.04302 19 R19 0.03090 0.01072 0.00105 0.04455 20 R20 -0.09397 0.02367 -0.00156 0.04851 21 R21 -0.03547 -0.10907 -0.00038 0.05067 22 R22 0.00651 -0.00538 0.00050 0.05467 23 R23 0.03196 0.00299 -0.00293 0.06113 24 R24 0.02339 -0.01897 -0.00127 0.06351 25 R25 0.01651 0.01001 0.00113 0.07039 26 R26 -0.11775 0.04346 -0.00015 0.09086 27 A1 -0.01043 0.00923 -0.00178 0.09298 28 A2 0.00185 0.02433 -0.00256 0.09984 29 A3 0.00273 -0.03363 -0.00046 0.10323 30 A4 -0.02629 0.02272 0.00548 0.10720 31 A5 -0.00989 0.02346 0.00055 0.11166 32 A6 0.05510 -0.07292 -0.00111 0.11286 33 A7 -0.00921 -0.00013 -0.00352 0.13017 34 A8 0.07503 -0.04694 0.00423 0.14646 35 A9 -0.01424 0.00271 0.00807 0.15135 36 A10 -0.04178 0.00746 -0.00287 0.16208 37 A11 0.00716 -0.02103 0.00063 0.17630 38 A12 0.01187 0.00947 -0.00287 0.19700 39 A13 0.01817 -0.02152 0.00904 0.20711 40 A14 0.01163 0.01792 -0.00027 0.26994 41 A15 -0.00496 0.00905 -0.00550 0.27986 42 A16 -0.02004 0.01160 -0.00941 0.31266 43 A17 0.01884 -0.02563 -0.00403 0.33944 44 A18 0.01264 0.02266 0.00127 0.35504 45 A19 0.00936 -0.02035 -0.00138 0.38517 46 A20 -0.01725 0.03449 0.00020 0.39195 47 A21 -0.00414 -0.01973 -0.00332 0.39357 48 A22 -0.02324 0.02584 -0.00234 0.39777 49 A23 -0.02524 0.00234 -0.00087 0.40073 50 A24 0.07547 -0.03594 0.00264 0.40449 51 A25 -0.02543 0.03728 -0.00097 0.40864 52 A26 0.07122 -0.02502 0.00238 0.41336 53 A27 -0.01056 -0.06357 -0.00325 0.43502 54 A28 -0.00663 0.01560 0.00373 0.44060 55 A29 0.00009 -0.03840 -0.00844 0.46362 56 A30 0.00046 0.02387 -0.00291 0.49155 57 A31 0.04702 0.04725 -0.00900 0.50926 58 A32 -0.03542 -0.01146 0.01796 0.52001 59 A33 0.04263 -0.00941 0.01556 0.57417 60 A34 -0.00657 0.02263 0.03747 0.64841 61 A35 0.07970 -0.02692 0.00106 0.68637 62 A36 0.03767 -0.00281 -0.06353 0.70205 63 A37 0.03623 -0.11089 0.03868 0.77562 64 A38 0.01630 0.01972 0.000001000.00000 65 A39 -0.07249 0.01130 0.000001000.00000 66 A40 -0.00936 0.02936 0.000001000.00000 67 A41 -0.05661 -0.03457 0.000001000.00000 68 A42 0.12967 -0.01954 0.000001000.00000 69 A43 0.12068 -0.02309 0.000001000.00000 70 A44 0.02065 0.01879 0.000001000.00000 71 A45 -0.03500 0.04993 0.000001000.00000 72 A46 -0.08469 -0.03166 0.000001000.00000 73 A47 -0.02997 -0.00860 0.000001000.00000 74 A48 0.04780 -0.00892 0.000001000.00000 75 A49 -0.01786 0.01724 0.000001000.00000 76 A50 0.03033 -0.01254 0.000001000.00000 77 A51 -0.09195 -0.03899 0.000001000.00000 78 D1 0.14818 -0.12566 0.000001000.00000 79 D2 0.01300 0.00941 0.000001000.00000 80 D3 0.02811 -0.02752 0.000001000.00000 81 D4 0.11629 -0.13012 0.000001000.00000 82 D5 -0.01889 0.00495 0.000001000.00000 83 D6 -0.00378 -0.03198 0.000001000.00000 84 D7 0.01241 0.02312 0.000001000.00000 85 D8 -0.01879 0.03165 0.000001000.00000 86 D9 0.04384 0.02053 0.000001000.00000 87 D10 0.01265 0.02906 0.000001000.00000 88 D11 -0.15658 0.08937 0.000001000.00000 89 D12 -0.15687 0.05025 0.000001000.00000 90 D13 -0.15297 0.05494 0.000001000.00000 91 D14 -0.02802 -0.04397 0.000001000.00000 92 D15 -0.02830 -0.08308 0.000001000.00000 93 D16 -0.02440 -0.07840 0.000001000.00000 94 D17 -0.04877 -0.02258 0.000001000.00000 95 D18 -0.04906 -0.06170 0.000001000.00000 96 D19 -0.04516 -0.05701 0.000001000.00000 97 D20 -0.08549 0.00448 0.000001000.00000 98 D21 -0.02309 0.01397 0.000001000.00000 99 D22 -0.01544 0.00627 0.000001000.00000 100 D23 -0.06505 -0.01196 0.000001000.00000 101 D24 -0.00265 -0.00247 0.000001000.00000 102 D25 0.00501 -0.01017 0.000001000.00000 103 D26 -0.07952 0.00478 0.000001000.00000 104 D27 -0.01712 0.01426 0.000001000.00000 105 D28 -0.00947 0.00657 0.000001000.00000 106 D29 0.01942 0.04715 0.000001000.00000 107 D30 0.03118 0.00753 0.000001000.00000 108 D31 0.04358 -0.01573 0.000001000.00000 109 D32 0.02713 0.08657 0.000001000.00000 110 D33 0.03888 0.04695 0.000001000.00000 111 D34 0.05128 0.02368 0.000001000.00000 112 D35 0.01586 0.07693 0.000001000.00000 113 D36 0.02762 0.03731 0.000001000.00000 114 D37 0.04002 0.01405 0.000001000.00000 115 D38 0.12108 -0.14820 0.000001000.00000 116 D39 -0.02987 -0.01055 0.000001000.00000 117 D40 -0.00928 -0.09919 0.000001000.00000 118 D41 0.10403 -0.10621 0.000001000.00000 119 D42 -0.04691 0.03144 0.000001000.00000 120 D43 -0.02633 -0.05720 0.000001000.00000 121 D44 0.11373 -0.09114 0.000001000.00000 122 D45 -0.03722 0.04651 0.000001000.00000 123 D46 -0.01663 -0.04212 0.000001000.00000 124 D47 -0.05088 0.05392 0.000001000.00000 125 D48 -0.02497 0.00862 0.000001000.00000 126 D49 -0.02518 0.02576 0.000001000.00000 127 D50 -0.15467 0.12180 0.000001000.00000 128 D51 -0.12310 0.12112 0.000001000.00000 129 D52 -0.00185 -0.00751 0.000001000.00000 130 D53 0.02972 -0.00819 0.000001000.00000 131 D54 -0.02229 0.06800 0.000001000.00000 132 D55 0.00928 0.06732 0.000001000.00000 133 D56 0.00436 0.00347 0.000001000.00000 134 D57 0.05779 0.00546 0.000001000.00000 135 D58 0.01093 -0.03406 0.000001000.00000 136 D59 0.00333 -0.01235 0.000001000.00000 137 D60 0.05676 -0.01036 0.000001000.00000 138 D61 0.00990 -0.04988 0.000001000.00000 139 D62 0.00332 -0.02034 0.000001000.00000 140 D63 0.05675 -0.01835 0.000001000.00000 141 D64 0.00989 -0.05787 0.000001000.00000 142 D65 0.13094 -0.08375 0.000001000.00000 143 D66 0.09346 0.00805 0.000001000.00000 144 D67 0.01621 0.01597 0.000001000.00000 145 D68 0.17638 -0.13945 0.000001000.00000 146 D69 0.11801 0.07690 0.000001000.00000 147 D70 0.04076 0.08482 0.000001000.00000 148 D71 0.20093 -0.07060 0.000001000.00000 149 D72 -0.01569 -0.03533 0.000001000.00000 150 D73 -0.03665 -0.09013 0.000001000.00000 151 D74 0.00866 0.00165 0.000001000.00000 152 D75 -0.12105 0.03007 0.000001000.00000 153 D76 0.10667 -0.03557 0.000001000.00000 154 D77 0.12151 -0.02144 0.000001000.00000 155 D78 -0.00820 0.00697 0.000001000.00000 156 D79 0.21952 -0.05866 0.000001000.00000 157 D80 -0.06461 0.13711 0.000001000.00000 158 D81 -0.19432 0.16552 0.000001000.00000 159 D82 0.03340 0.09989 0.000001000.00000 160 D83 0.00143 0.01150 0.000001000.00000 161 D84 0.00361 0.01893 0.000001000.00000 162 D85 -0.00259 -0.02797 0.000001000.00000 163 D86 -0.00041 -0.02053 0.000001000.00000 164 D87 -0.19676 0.05846 0.000001000.00000 165 D88 -0.19458 0.06590 0.000001000.00000 166 D89 -0.14459 0.02440 0.000001000.00000 167 D90 0.08120 -0.06528 0.000001000.00000 168 D91 0.01101 0.04019 0.000001000.00000 169 D92 0.01157 0.03396 0.000001000.00000 RFO step: Lambda0=7.164528109D-03 Lambda=-3.06551400D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.03478061 RMS(Int)= 0.00130188 Iteration 2 RMS(Cart)= 0.00141283 RMS(Int)= 0.00039260 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00039259 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59542 0.00034 0.00000 0.02755 0.02796 2.62338 R2 2.66380 0.00291 0.00000 -0.02160 -0.02117 2.64263 R3 2.08127 -0.00011 0.00000 -0.00024 -0.00024 2.08103 R4 2.80901 0.00187 0.00000 0.00505 0.00500 2.81401 R5 2.08417 -0.00018 0.00000 -0.00057 -0.00057 2.08360 R6 4.42768 0.00488 0.00000 -0.20932 -0.20981 4.21787 R7 2.86608 0.00032 0.00000 0.00101 0.00127 2.86735 R8 2.12377 0.00033 0.00000 0.00121 0.00121 2.12498 R9 2.12905 -0.00012 0.00000 -0.00302 -0.00302 2.12604 R10 2.82777 -0.00080 0.00000 0.00313 0.00299 2.83076 R11 2.11517 -0.00001 0.00000 0.00113 0.00113 2.11630 R12 2.15100 -0.00301 0.00000 -0.00766 -0.00758 2.14343 R13 2.61718 -0.00178 0.00000 0.02606 0.02609 2.64327 R14 2.08784 0.00082 0.00000 0.00154 0.00154 2.08938 R15 3.97882 0.01231 0.00000 -0.05093 -0.05091 3.92791 R16 2.08156 -0.00017 0.00000 -0.00097 -0.00097 2.08059 R17 3.65777 0.00483 0.00000 0.08711 0.08752 3.74529 R18 2.80814 -0.00126 0.00000 -0.00124 -0.00119 2.80695 R19 2.66630 -0.00581 0.00000 -0.00207 -0.00231 2.66398 R20 2.32833 -0.02388 0.00000 -0.02855 -0.02855 2.29978 R21 2.65662 -0.00550 0.00000 0.01402 0.01356 2.67018 R22 2.05881 -0.00022 0.00000 0.00204 0.00204 2.06084 R23 2.82400 0.00284 0.00000 -0.00741 -0.00730 2.81670 R24 2.06369 0.00261 0.00000 0.00813 0.00797 2.07166 R25 2.65736 0.01210 0.00000 0.00483 0.00461 2.66197 R26 2.23893 0.08521 0.00000 0.10657 0.10657 2.34550 A1 2.05937 0.00062 0.00000 -0.00543 -0.00586 2.05351 A2 2.11667 -0.00002 0.00000 -0.00687 -0.00669 2.10998 A3 2.08867 -0.00039 0.00000 0.00980 0.00995 2.09862 A4 2.11361 0.00012 0.00000 -0.02048 -0.02281 2.09081 A5 2.09709 0.00076 0.00000 -0.00237 -0.00173 2.09537 A6 1.56261 -0.00033 0.00000 0.05489 0.05570 1.61830 A7 2.00750 -0.00029 0.00000 0.00606 0.00657 2.01406 A8 1.63364 0.00092 0.00000 0.03632 0.03688 1.67052 A9 1.85891 -0.00213 0.00000 -0.05132 -0.05164 1.80728 A10 1.99635 -0.00218 0.00000 -0.01541 -0.01605 1.98031 A11 1.88531 0.00067 0.00000 -0.00445 -0.00421 1.88110 A12 1.88529 0.00165 0.00000 0.01745 0.01748 1.90277 A13 1.94328 -0.00011 0.00000 -0.00311 -0.00341 1.93987 A14 1.88838 0.00065 0.00000 0.00634 0.00692 1.89530 A15 1.85965 -0.00053 0.00000 0.00096 0.00088 1.86053 A16 1.96800 0.00261 0.00000 0.00009 -0.00039 1.96761 A17 1.97506 -0.00139 0.00000 -0.00908 -0.00916 1.96590 A18 1.85082 -0.00102 0.00000 0.00484 0.00551 1.85633 A19 1.92961 -0.00225 0.00000 -0.00449 -0.00433 1.92528 A20 1.89424 0.00079 0.00000 0.00337 0.00315 1.89739 A21 1.83788 0.00135 0.00000 0.00681 0.00670 1.84459 A22 2.13399 -0.00007 0.00000 -0.01218 -0.01272 2.12126 A23 1.99770 0.00020 0.00000 0.00038 0.00048 1.99818 A24 1.61258 -0.00105 0.00000 0.01153 0.01159 1.62417 A25 2.02209 0.00193 0.00000 0.01257 0.01296 2.03505 A26 1.71007 -0.00144 0.00000 0.00448 0.00473 1.71480 A27 1.87475 -0.00151 0.00000 -0.02003 -0.02014 1.85461 A28 2.07479 -0.00063 0.00000 -0.00703 -0.00775 2.06704 A29 2.08536 0.00010 0.00000 0.01131 0.01172 2.09708 A30 2.10228 0.00063 0.00000 -0.00465 -0.00431 2.09797 A31 1.93647 0.00194 0.00000 -0.02213 -0.02218 1.91429 A32 1.90278 0.00166 0.00000 0.00468 0.00445 1.90724 A33 2.34105 0.00134 0.00000 0.01278 0.01285 2.35389 A34 2.03892 -0.00301 0.00000 -0.01706 -0.01699 2.02193 A35 1.72322 -0.00109 0.00000 -0.00529 -0.00521 1.71801 A36 1.89349 0.00059 0.00000 0.00883 0.00821 1.90171 A37 1.47762 -0.00184 0.00000 0.05652 0.05710 1.53472 A38 1.86851 0.00198 0.00000 -0.00549 -0.00550 1.86300 A39 2.13454 -0.00198 0.00000 -0.01768 -0.01856 2.11599 A40 2.20699 0.00084 0.00000 -0.00407 -0.00570 2.20129 A41 1.84568 0.00023 0.00000 0.00351 0.00320 1.84888 A42 1.76430 0.00007 0.00000 0.02148 0.02184 1.78614 A43 1.56001 -0.00179 0.00000 0.01808 0.01824 1.57825 A44 1.86412 0.00164 0.00000 0.00432 0.00399 1.86811 A45 2.21675 -0.00045 0.00000 -0.01817 -0.01845 2.19830 A46 2.09145 -0.00043 0.00000 -0.00777 -0.00826 2.08318 A47 1.89963 -0.00484 0.00000 -0.00004 -0.00015 1.89949 A48 2.38671 -0.00648 0.00000 -0.04452 -0.04448 2.34222 A49 1.99596 0.01132 0.00000 0.04487 0.04493 2.04089 A50 1.87892 -0.00020 0.00000 0.00391 0.00329 1.88221 A51 1.73000 0.00011 0.00000 -0.01707 -0.01722 1.71278 D1 0.45108 -0.00012 0.00000 0.09008 0.08962 0.54070 D2 -3.08879 0.00155 0.00000 0.04222 0.04222 -3.04657 D3 -1.18817 -0.00100 0.00000 0.01517 0.01552 -1.17265 D4 -2.89655 0.00099 0.00000 0.07746 0.07706 -2.81949 D5 -0.15324 0.00266 0.00000 0.02959 0.02966 -0.12357 D6 1.74738 0.00011 0.00000 0.00254 0.00296 1.75034 D7 0.12628 -0.00023 0.00000 -0.02082 -0.02091 0.10537 D8 3.05146 0.00034 0.00000 -0.02330 -0.02323 3.02823 D9 -2.81269 -0.00137 0.00000 -0.00641 -0.00642 -2.81911 D10 0.11249 -0.00079 0.00000 -0.00888 -0.00874 0.10375 D11 -0.62384 0.00044 0.00000 -0.09098 -0.09033 -0.71416 D12 1.55058 -0.00074 0.00000 -0.10939 -0.10898 1.44160 D13 -2.72746 -0.00017 0.00000 -0.10165 -0.10117 -2.82863 D14 2.89685 -0.00137 0.00000 -0.04399 -0.04365 2.85320 D15 -1.21192 -0.00255 0.00000 -0.06240 -0.06230 -1.27422 D16 0.79323 -0.00199 0.00000 -0.05466 -0.05449 0.73874 D17 0.97534 0.00062 0.00000 -0.00639 -0.00618 0.96916 D18 -3.13342 -0.00055 0.00000 -0.02480 -0.02484 3.12492 D19 -1.12828 0.00001 0.00000 -0.01705 -0.01702 -1.14531 D20 -0.90467 -0.00244 0.00000 -0.03430 -0.03348 -0.93815 D21 1.03900 -0.00055 0.00000 -0.03992 -0.03930 0.99970 D22 -3.03245 -0.00022 0.00000 -0.02343 -0.02246 -3.05490 D23 -3.01889 -0.00256 0.00000 -0.01857 -0.01907 -3.03797 D24 -1.07523 -0.00067 0.00000 -0.02419 -0.02489 -1.10012 D25 1.13652 -0.00034 0.00000 -0.00770 -0.00806 1.12846 D26 1.21476 -0.00211 0.00000 -0.02682 -0.02679 1.18797 D27 -3.12476 -0.00022 0.00000 -0.03243 -0.03261 3.12582 D28 -0.91301 0.00011 0.00000 -0.01595 -0.01577 -0.92878 D29 0.22992 0.00076 0.00000 0.02528 0.02546 0.25538 D30 2.43633 -0.00129 0.00000 0.01160 0.01167 2.44800 D31 -1.84070 -0.00100 0.00000 0.01804 0.01831 -1.82240 D32 -1.91340 0.00161 0.00000 0.04533 0.04551 -1.86789 D33 0.29302 -0.00044 0.00000 0.03166 0.03172 0.32474 D34 2.29916 -0.00015 0.00000 0.03810 0.03836 2.33752 D35 2.33183 0.00193 0.00000 0.04210 0.04221 2.37403 D36 -1.74494 -0.00012 0.00000 0.02842 0.02842 -1.71652 D37 0.26121 0.00016 0.00000 0.03487 0.03506 0.29626 D38 0.30952 -0.00140 0.00000 0.03828 0.03814 0.34766 D39 2.90366 0.00319 0.00000 0.04400 0.04387 2.94753 D40 -1.45317 0.00102 0.00000 0.02744 0.02723 -1.42594 D41 -1.92100 0.00024 0.00000 0.05413 0.05424 -1.86676 D42 0.67314 0.00482 0.00000 0.05985 0.05997 0.73311 D43 2.59949 0.00265 0.00000 0.04329 0.04333 2.64282 D44 2.35462 -0.00061 0.00000 0.04649 0.04677 2.40139 D45 -1.33443 0.00398 0.00000 0.05220 0.05250 -1.28192 D46 0.59193 0.00181 0.00000 0.03564 0.03586 0.62779 D47 1.91378 0.00005 0.00000 -0.02714 -0.02696 1.88682 D48 -0.20495 -0.00289 0.00000 -0.03182 -0.03139 -0.23634 D49 -2.27152 -0.00138 0.00000 -0.03186 -0.03147 -2.30299 D50 -0.51890 0.00144 0.00000 -0.04502 -0.04476 -0.56366 D51 2.84126 0.00093 0.00000 -0.04455 -0.04448 2.79678 D52 -3.10600 -0.00270 0.00000 -0.04716 -0.04680 3.13039 D53 0.25416 -0.00321 0.00000 -0.04669 -0.04652 0.20764 D54 1.19074 -0.00079 0.00000 -0.03099 -0.03075 1.15998 D55 -1.73229 -0.00130 0.00000 -0.03052 -0.03048 -1.76276 D56 1.13515 -0.00137 0.00000 -0.03306 -0.03292 1.10223 D57 3.07571 0.00051 0.00000 -0.01912 -0.01903 3.05668 D58 -1.10751 -0.00031 0.00000 -0.02090 -0.02057 -1.12807 D59 -1.01256 -0.00090 0.00000 -0.02351 -0.02295 -1.03552 D60 0.92800 0.00099 0.00000 -0.00957 -0.00907 0.91893 D61 3.02797 0.00016 0.00000 -0.01135 -0.01060 3.01737 D62 -3.11335 -0.00186 0.00000 -0.03245 -0.03233 3.13751 D63 -1.17278 0.00003 0.00000 -0.01851 -0.01844 -1.19123 D64 0.92719 -0.00080 0.00000 -0.02029 -0.01998 0.90721 D65 -0.74440 0.00085 0.00000 0.04070 0.04064 -0.70376 D66 1.90296 0.00199 0.00000 0.03433 0.03383 1.93679 D67 -0.06059 0.00120 0.00000 0.02843 0.02856 -0.03204 D68 -2.82368 -0.00117 0.00000 0.09581 0.09539 -2.72829 D69 -1.27241 0.00158 0.00000 0.04921 0.04893 -1.22347 D70 3.04722 0.00079 0.00000 0.04331 0.04367 3.09089 D71 0.28413 -0.00159 0.00000 0.11069 0.11050 0.39463 D72 0.12597 -0.00171 0.00000 -0.04675 -0.04695 0.07902 D73 -2.98845 -0.00145 0.00000 -0.05928 -0.05941 -3.04787 D74 -0.00075 0.00024 0.00000 0.03212 0.03259 0.03184 D75 -1.86985 -0.00057 0.00000 0.00510 0.00528 -1.86457 D76 1.76995 -0.00215 0.00000 0.05101 0.05105 1.82100 D77 1.84350 0.00011 0.00000 0.02740 0.02765 1.87115 D78 -0.02560 -0.00070 0.00000 0.00038 0.00034 -0.02526 D79 -2.66899 -0.00227 0.00000 0.04629 0.04612 -2.62287 D80 -1.69690 0.00184 0.00000 -0.04744 -0.04701 -1.74392 D81 2.71719 0.00103 0.00000 -0.07446 -0.07432 2.64286 D82 0.07380 -0.00055 0.00000 -0.02854 -0.02855 0.04524 D83 -1.82221 -0.00163 0.00000 -0.04326 -0.04317 -1.86538 D84 1.36913 -0.00178 0.00000 -0.05385 -0.05367 1.31546 D85 0.10415 -0.00083 0.00000 -0.02955 -0.02949 0.07467 D86 -2.98769 -0.00098 0.00000 -0.04015 -0.03999 -3.02767 D87 2.79031 0.00055 0.00000 -0.07542 -0.07548 2.71483 D88 -0.30153 0.00039 0.00000 -0.08601 -0.08598 -0.38751 D89 -1.06738 -0.00082 0.00000 -0.02277 -0.02232 -1.08970 D90 2.62964 -0.00308 0.00000 0.02603 0.02602 2.65566 D91 -0.14166 0.00171 0.00000 0.04715 0.04721 -0.09445 D92 2.96252 0.00137 0.00000 0.05259 0.05306 3.01558 Item Value Threshold Converged? Maximum Force 0.085205 0.000450 NO RMS Force 0.007204 0.000300 NO Maximum Displacement 0.240176 0.001800 NO RMS Displacement 0.035210 0.001200 NO Predicted change in Energy=-1.192275D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562130 1.081817 0.423541 2 6 0 -0.239259 1.105569 0.003252 3 6 0 0.632017 2.257192 0.366698 4 6 0 -0.067403 3.599823 0.264390 5 6 0 -1.556366 3.470733 0.163162 6 6 0 -2.219203 2.307684 0.568739 7 1 0 0.206744 4.293440 1.099800 8 1 0 0.320439 4.090826 -0.681668 9 1 0 1.019251 2.079772 1.407395 10 1 0 1.528802 2.267212 -0.312578 11 1 0 0.289192 0.161832 -0.210788 12 1 0 -2.134055 0.140855 0.437814 13 1 0 -3.296273 2.334417 0.795469 14 1 0 -2.107901 4.421678 0.281378 15 6 0 -1.781811 0.830760 -2.385422 16 6 0 -0.785019 1.870118 -2.021453 17 6 0 -1.495552 3.083024 -1.878015 18 6 0 -2.923785 2.791900 -2.189607 19 8 0 -3.067205 1.408845 -2.415205 20 8 0 -1.725378 -0.352106 -2.665981 21 8 0 -3.941433 3.490899 -2.317415 22 1 0 0.264688 1.768909 -2.299259 23 1 0 -1.098547 4.087577 -2.065315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388235 0.000000 3 C 2.489783 1.489111 0.000000 4 C 2.932557 2.513769 1.517338 0.000000 5 C 2.403071 2.711890 2.510603 1.497973 0.000000 6 C 1.398419 2.384331 2.858816 2.528339 1.398760 7 H 3.728372 3.400568 2.205585 1.119898 2.159326 8 H 3.717484 3.113541 2.135033 1.134253 2.149569 9 H 2.937245 2.122389 1.124491 2.190396 3.180674 10 H 3.391297 2.138973 1.125051 2.157919 3.345602 11 H 2.162439 1.102593 2.200352 3.488945 3.807197 12 H 1.101233 2.170201 3.483547 4.033063 3.390760 13 H 2.171311 3.388660 3.952376 3.508405 2.172166 14 H 3.387145 3.816512 3.492769 2.199856 1.105650 15 C 2.828704 2.856703 3.928796 4.198620 3.676353 16 C 2.683900 2.231999 2.803762 2.954984 2.815935 17 C 3.050643 3.004624 3.201138 2.626136 2.078563 18 C 3.406909 3.854740 4.411841 3.851463 2.804670 19 O 3.229656 3.733389 4.705627 4.580331 3.630702 20 O 3.409975 3.384991 4.643585 5.191695 4.758856 21 O 4.356329 4.978091 5.444533 4.656790 3.441252 22 H 3.350075 2.448579 2.735082 3.167779 3.503706 23 H 3.929874 3.729573 3.501407 2.593971 2.357161 6 7 8 9 10 6 C 0.000000 7 H 3.179697 0.000000 8 H 3.345578 1.796554 0.000000 9 H 3.353039 2.378048 2.982761 0.000000 10 H 3.850442 2.801473 2.218544 1.803631 0.000000 11 H 3.391812 4.335276 3.957233 2.613426 2.445325 12 H 2.172450 4.812643 4.783310 3.826594 4.301280 13 H 1.101000 4.025111 4.283400 4.366125 4.951125 14 H 2.136337 2.458422 2.633202 4.065897 4.268503 15 C 3.331619 5.300120 4.236775 4.877647 4.161759 16 C 2.992899 4.074102 2.819327 3.880251 2.903740 17 C 2.666727 3.637348 2.396817 4.257307 3.501836 18 C 2.887798 4.782785 3.806058 5.384523 4.860460 19 O 3.229697 5.603114 4.655567 5.635738 5.126511 20 O 4.216842 6.284528 5.278494 5.480822 4.794686 21 O 3.563139 5.434041 4.604251 6.361908 5.953171 22 H 3.832154 4.234408 2.830372 3.795429 2.406904 23 H 3.370776 3.429886 1.981921 4.536085 3.645377 11 12 13 14 15 11 H 0.000000 12 H 2.508636 0.000000 13 H 4.311409 2.508064 0.000000 14 H 4.912695 4.283761 2.456253 0.000000 15 C 3.076614 2.927578 3.830490 4.484736 0.000000 16 C 2.711214 3.295186 3.802240 3.682867 1.485373 17 C 3.807666 3.798304 3.309159 2.613417 2.326392 18 C 4.599587 3.815109 3.042815 3.070442 2.277832 19 O 4.204747 3.258572 3.349267 4.155598 1.409719 20 O 3.217234 3.169159 4.654756 5.623368 1.216992 21 O 5.780895 4.699011 3.382859 3.313898 3.427087 22 H 2.635338 3.986991 4.751588 4.396140 2.252933 23 H 4.558131 4.786914 4.010942 2.576313 3.343078 16 17 18 19 20 16 C 0.000000 17 C 1.413001 0.000000 18 C 2.335011 1.490535 0.000000 19 O 2.361395 2.358293 1.408653 0.000000 20 O 2.497593 3.531830 3.398217 2.228079 0.000000 21 O 3.560544 2.518287 1.241185 2.260262 4.449840 22 H 1.090552 2.236691 3.350357 3.353297 2.931476 23 H 2.239943 1.096275 2.241812 3.342700 4.523770 21 22 23 21 O 0.000000 22 H 4.545000 0.000000 23 H 2.915747 2.699881 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862208 -0.717310 1.413051 2 6 0 1.450139 -1.298269 0.297695 3 6 0 2.529636 -0.575868 -0.430505 4 6 0 2.266431 0.910847 -0.581230 5 6 0 1.172913 1.399333 0.318504 6 6 0 0.780169 0.678188 1.450861 7 1 0 3.190052 1.528494 -0.441205 8 1 0 1.950329 1.071722 -1.658600 9 1 0 3.495810 -0.763703 0.113282 10 1 0 2.644956 -1.025448 -1.455355 11 1 0 1.455273 -2.395007 0.184333 12 1 0 0.296218 -1.325964 2.135484 13 1 0 0.228425 1.177989 2.262020 14 1 0 1.085330 2.499928 0.377513 15 6 0 -1.344893 -1.210392 -0.286108 16 6 0 -0.204359 -0.641136 -1.048646 17 6 0 -0.326037 0.764639 -0.974065 18 6 0 -1.562858 1.055139 -0.194590 19 8 0 -2.105407 -0.160141 0.266970 20 8 0 -1.751942 -2.335232 -0.062240 21 8 0 -2.189680 2.090757 0.079509 22 1 0 0.277217 -1.203192 -1.849571 23 1 0 0.012522 1.481092 -1.731621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2623952 0.8590781 0.6515184 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 468.9770409331 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006593 0.002090 0.001775 Ang= 0.82 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) = -0.441280734099E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-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 -0.004510001 0.003360665 -0.002987416 2 6 0.001404637 -0.000352156 0.001526441 3 6 0.004063631 -0.000661371 -0.002462680 4 6 0.000159301 -0.000544946 -0.009753798 5 6 0.000475425 0.003317771 0.013539144 6 6 0.000513723 -0.002284365 -0.003754266 7 1 -0.000655016 -0.003788889 0.003376463 8 1 0.000129556 0.003333193 0.006497552 9 1 -0.001073070 0.001138890 0.000734960 10 1 0.000781037 -0.000390786 0.001316978 11 1 -0.001327980 0.000548531 -0.004647974 12 1 0.000847340 -0.000245024 0.003586130 13 1 0.000491161 0.000318506 0.001680026 14 1 0.000247114 0.000817109 -0.008020729 15 6 0.002593658 0.005638443 0.002058636 16 6 -0.000044797 -0.001192029 0.000357842 17 6 -0.002385558 0.001577736 0.000515969 18 6 -0.032248857 0.018357105 -0.004575819 19 8 -0.004075275 0.007464368 -0.002174239 20 8 0.000399698 -0.009042626 -0.001393095 21 8 0.034653818 -0.026427435 0.005690434 22 1 0.000569395 -0.000416765 0.001236850 23 1 -0.001008940 -0.000525928 -0.002347409 ------------------------------------------------------------------- Cartesian Forces: Max 0.034653818 RMS 0.007727444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043881768 RMS 0.003634383 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 --- -0.07630 0.00167 0.00526 0.01059 0.01157 Eigenvalues --- 0.01249 0.01715 0.01919 0.02135 0.02571 Eigenvalues --- 0.02835 0.03006 0.03370 0.03573 0.03715 Eigenvalues --- 0.03948 0.04085 0.04320 0.04476 0.04857 Eigenvalues --- 0.05107 0.05481 0.06165 0.06364 0.07069 Eigenvalues --- 0.09083 0.09310 0.10007 0.10335 0.10734 Eigenvalues --- 0.11148 0.11283 0.13039 0.14797 0.15271 Eigenvalues --- 0.16210 0.17641 0.19726 0.20738 0.27030 Eigenvalues --- 0.28121 0.31355 0.34000 0.35719 0.38524 Eigenvalues --- 0.39196 0.39399 0.39808 0.40080 0.40483 Eigenvalues --- 0.40872 0.41339 0.43515 0.44104 0.46494 Eigenvalues --- 0.49152 0.51049 0.52412 0.57611 0.65899 Eigenvalues --- 0.68673 0.74481 0.829591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D68 D81 D1 1 0.59229 0.36672 -0.16455 0.16280 -0.15980 D4 D38 D71 D11 D12 1 -0.15974 -0.13202 -0.13193 0.13126 0.12659 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01265 -0.09459 -0.00952 -0.07630 2 R2 -0.02101 0.08478 -0.00431 0.00167 3 R3 0.00637 0.00246 0.00906 0.00526 4 R4 0.05175 -0.01210 0.00091 0.01059 5 R5 0.00808 0.00317 0.00175 0.01157 6 R6 0.02096 0.59229 0.00190 0.01249 7 R7 0.06822 0.00328 0.00001 0.01715 8 R8 0.01269 0.00261 -0.00056 0.01919 9 R9 0.01310 0.00333 0.00024 0.02135 10 R10 0.03270 -0.02003 0.00092 0.02571 11 R11 0.01177 0.00426 -0.00129 0.02835 12 R12 -0.01520 -0.00497 0.00002 0.03006 13 R13 0.01838 -0.09686 0.00092 0.03370 14 R14 0.00867 0.00042 -0.00055 0.03573 15 R15 0.09894 0.36672 -0.00009 0.03715 16 R16 0.00635 0.00449 -0.00075 0.03948 17 R17 0.46140 0.07569 -0.00058 0.04085 18 R18 0.03817 0.00611 -0.00002 0.04320 19 R19 0.03024 0.00313 -0.00028 0.04476 20 R20 -0.08959 -0.00513 -0.00114 0.04857 21 R21 -0.03456 -0.09799 0.00131 0.05107 22 R22 0.00589 -0.00679 -0.00064 0.05481 23 R23 0.02671 0.00010 -0.00048 0.06165 24 R24 0.02289 -0.01552 -0.00054 0.06364 25 R25 0.01624 0.01663 0.00042 0.07069 26 R26 -0.09570 0.12179 0.00028 0.09083 27 A1 -0.01225 0.01145 -0.00122 0.09310 28 A2 0.00149 0.02134 -0.00071 0.10007 29 A3 0.00533 -0.03198 0.00063 0.10335 30 A4 -0.03702 0.04441 0.00021 0.10734 31 A5 -0.01002 0.01486 0.00002 0.11148 32 A6 0.06168 -0.09752 0.00010 0.11283 33 A7 -0.00586 -0.01077 -0.00019 0.13039 34 A8 0.07776 -0.06155 -0.00434 0.14797 35 A9 -0.01833 0.05030 -0.00049 0.15271 36 A10 -0.04258 0.01699 -0.00117 0.16210 37 A11 0.00620 -0.01071 -0.00123 0.17641 38 A12 0.01417 -0.00657 -0.00211 0.19726 39 A13 0.01545 -0.00643 0.00353 0.20738 40 A14 0.01347 0.00256 0.00052 0.27030 41 A15 -0.00457 0.00332 0.00239 0.28121 42 A16 -0.02063 0.00974 -0.00124 0.31355 43 A17 0.01601 -0.00465 -0.00109 0.34000 44 A18 0.01491 0.00259 0.00040 0.35719 45 A19 0.00788 -0.00945 -0.00160 0.38524 46 A20 -0.01489 0.01909 0.00005 0.39196 47 A21 -0.00322 -0.01750 0.00193 0.39399 48 A22 -0.02875 0.03143 -0.00010 0.39808 49 A23 -0.02121 -0.00449 0.00053 0.40080 50 A24 0.07463 -0.03550 -0.00023 0.40483 51 A25 -0.02116 0.01120 0.00052 0.40872 52 A26 0.06808 -0.01853 0.00014 0.41339 53 A27 -0.01134 -0.01642 0.00099 0.43515 54 A28 -0.00875 0.01625 -0.00146 0.44104 55 A29 0.00300 -0.03625 0.00354 0.46494 56 A30 0.00079 0.01961 0.00237 0.49152 57 A31 0.03332 0.06274 0.00287 0.51049 58 A32 -0.03650 -0.00976 -0.00445 0.52412 59 A33 0.04196 -0.00672 -0.00259 0.57611 60 A34 -0.00518 0.01693 -0.00966 0.65899 61 A35 0.08644 -0.01600 -0.00187 0.68673 62 A36 0.03436 -0.00443 0.01712 0.74481 63 A37 0.04249 -0.12136 -0.03900 0.82959 64 A38 0.01677 0.01645 0.000001000.00000 65 A39 -0.08444 0.02367 0.000001000.00000 66 A40 -0.01394 0.03290 0.000001000.00000 67 A41 -0.04886 -0.03168 0.000001000.00000 68 A42 0.13435 -0.03169 0.000001000.00000 69 A43 0.11680 -0.02994 0.000001000.00000 70 A44 0.02101 0.01713 0.000001000.00000 71 A45 -0.04102 0.04667 0.000001000.00000 72 A46 -0.09237 -0.01405 0.000001000.00000 73 A47 -0.03006 -0.01111 0.000001000.00000 74 A48 0.03634 -0.01460 0.000001000.00000 75 A49 -0.00641 0.02533 0.000001000.00000 76 A50 0.03107 -0.01395 0.000001000.00000 77 A51 -0.08356 -0.01435 0.000001000.00000 78 D1 0.15193 -0.15980 0.000001000.00000 79 D2 0.01607 -0.03924 0.000001000.00000 80 D3 0.03047 -0.03712 0.000001000.00000 81 D4 0.12474 -0.15974 0.000001000.00000 82 D5 -0.01112 -0.03918 0.000001000.00000 83 D6 0.00328 -0.03706 0.000001000.00000 84 D7 0.00656 0.03847 0.000001000.00000 85 D8 -0.01868 0.03910 0.000001000.00000 86 D9 0.03404 0.03148 0.000001000.00000 87 D10 0.00880 0.03211 0.000001000.00000 88 D11 -0.15506 0.13126 0.000001000.00000 89 D12 -0.15934 0.12659 0.000001000.00000 90 D13 -0.15408 0.12139 0.000001000.00000 91 D14 -0.02472 0.01060 0.000001000.00000 92 D15 -0.02900 0.00593 0.000001000.00000 93 D16 -0.02374 0.00073 0.000001000.00000 94 D17 -0.04368 -0.01108 0.000001000.00000 95 D18 -0.04797 -0.01575 0.000001000.00000 96 D19 -0.04271 -0.02095 0.000001000.00000 97 D20 -0.09113 0.03273 0.000001000.00000 98 D21 -0.02600 0.04268 0.000001000.00000 99 D22 -0.01625 0.02793 0.000001000.00000 100 D23 -0.07139 0.00881 0.000001000.00000 101 D24 -0.00626 0.01876 0.000001000.00000 102 D25 0.00349 0.00402 0.000001000.00000 103 D26 -0.08609 0.02812 0.000001000.00000 104 D27 -0.02097 0.03807 0.000001000.00000 105 D28 -0.01122 0.02332 0.000001000.00000 106 D29 0.01611 0.01289 0.000001000.00000 107 D30 0.02305 0.00422 0.000001000.00000 108 D31 0.03649 -0.01769 0.000001000.00000 109 D32 0.02718 0.01944 0.000001000.00000 110 D33 0.03412 0.01077 0.000001000.00000 111 D34 0.04756 -0.01114 0.000001000.00000 112 D35 0.01572 0.01755 0.000001000.00000 113 D36 0.02266 0.00888 0.000001000.00000 114 D37 0.03610 -0.01303 0.000001000.00000 115 D38 0.12357 -0.13202 0.000001000.00000 116 D39 -0.01976 -0.05590 0.000001000.00000 117 D40 0.00037 -0.09308 0.000001000.00000 118 D41 0.11193 -0.12582 0.000001000.00000 119 D42 -0.03140 -0.04970 0.000001000.00000 120 D43 -0.01127 -0.08688 0.000001000.00000 121 D44 0.11995 -0.11052 0.000001000.00000 122 D45 -0.02338 -0.03440 0.000001000.00000 123 D46 -0.00325 -0.07157 0.000001000.00000 124 D47 -0.05870 0.06249 0.000001000.00000 125 D48 -0.03449 0.03881 0.000001000.00000 126 D49 -0.03449 0.04966 0.000001000.00000 127 D50 -0.15305 0.11522 0.000001000.00000 128 D51 -0.12808 0.12181 0.000001000.00000 129 D52 -0.00679 0.04196 0.000001000.00000 130 D53 0.01818 0.04855 0.000001000.00000 131 D54 -0.02680 0.06836 0.000001000.00000 132 D55 -0.00183 0.07496 0.000001000.00000 133 D56 0.00030 0.03047 0.000001000.00000 134 D57 0.05943 0.02559 0.000001000.00000 135 D58 0.01241 -0.00094 0.000001000.00000 136 D59 0.00373 0.00853 0.000001000.00000 137 D60 0.06286 0.00365 0.000001000.00000 138 D61 0.01584 -0.02288 0.000001000.00000 139 D62 0.00179 0.00979 0.000001000.00000 140 D63 0.06092 0.00491 0.000001000.00000 141 D64 0.01390 -0.02162 0.000001000.00000 142 D65 0.13701 -0.09881 0.000001000.00000 143 D66 0.09935 -0.01536 0.000001000.00000 144 D67 0.02372 -0.00906 0.000001000.00000 145 D68 0.18773 -0.16455 0.000001000.00000 146 D69 0.11881 0.01726 0.000001000.00000 147 D70 0.04318 0.02356 0.000001000.00000 148 D71 0.20720 -0.13193 0.000001000.00000 149 D72 -0.02774 0.01253 0.000001000.00000 150 D73 -0.04371 -0.01294 0.000001000.00000 151 D74 0.01020 -0.02835 0.000001000.00000 152 D75 -0.12847 0.01356 0.000001000.00000 153 D76 0.10590 -0.07214 0.000001000.00000 154 D77 0.12944 -0.04106 0.000001000.00000 155 D78 -0.00922 0.00085 0.000001000.00000 156 D79 0.22515 -0.08485 0.000001000.00000 157 D80 -0.06763 0.12089 0.000001000.00000 158 D81 -0.20629 0.16280 0.000001000.00000 159 D82 0.02808 0.07710 0.000001000.00000 160 D83 -0.01759 0.04913 0.000001000.00000 161 D84 -0.01267 0.06126 0.000001000.00000 162 D85 -0.00859 0.00710 0.000001000.00000 163 D86 -0.00367 0.01924 0.000001000.00000 164 D87 -0.20882 0.10766 0.000001000.00000 165 D88 -0.20390 0.11979 0.000001000.00000 166 D89 -0.13938 0.03791 0.000001000.00000 167 D90 0.08759 -0.06888 0.000001000.00000 168 D91 0.02235 -0.01125 0.000001000.00000 169 D92 0.01962 -0.02186 0.000001000.00000 RFO step: Lambda0=1.169195928D-03 Lambda=-1.01632340D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.741 Iteration 1 RMS(Cart)= 0.03028391 RMS(Int)= 0.00102279 Iteration 2 RMS(Cart)= 0.00086596 RMS(Int)= 0.00045642 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00045642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62338 0.00247 0.00000 -0.01639 -0.01659 2.60680 R2 2.64263 -0.00240 0.00000 0.01960 0.01940 2.66203 R3 2.08103 -0.00018 0.00000 0.00019 0.00019 2.08122 R4 2.81401 0.00168 0.00000 0.00226 0.00210 2.81611 R5 2.08360 -0.00020 0.00000 -0.00010 -0.00010 2.08349 R6 4.21787 -0.00257 0.00000 0.13031 0.13002 4.34788 R7 2.86735 0.00090 0.00000 0.00734 0.00772 2.87507 R8 2.12498 0.00013 0.00000 0.00332 0.00332 2.12830 R9 2.12604 -0.00018 0.00000 -0.00369 -0.00369 2.12235 R10 2.83076 -0.00054 0.00000 -0.01325 -0.01343 2.81733 R11 2.11630 0.00001 0.00000 0.00731 0.00731 2.12361 R12 2.14343 -0.00293 0.00000 -0.02161 -0.02166 2.12176 R13 2.64327 -0.00059 0.00000 -0.02697 -0.02698 2.61629 R14 2.08938 -0.00028 0.00000 -0.00234 -0.00234 2.08704 R15 3.92791 0.00099 0.00000 0.11080 0.11150 4.03942 R16 2.08059 -0.00013 0.00000 0.00137 0.00137 2.08195 R17 3.74529 0.00248 0.00000 0.17622 0.17644 3.92173 R18 2.80695 0.00077 0.00000 -0.00230 -0.00219 2.80476 R19 2.66398 0.00315 0.00000 0.00941 0.00947 2.67346 R20 2.29978 0.00913 0.00000 0.02963 0.02963 2.32941 R21 2.67018 0.00177 0.00000 -0.03742 -0.03752 2.63266 R22 2.06084 0.00027 0.00000 0.00044 0.00044 2.06128 R23 2.81670 -0.00032 0.00000 0.00382 0.00371 2.82041 R24 2.07166 0.00049 0.00000 -0.00459 -0.00510 2.06656 R25 2.66197 -0.00503 0.00000 0.00262 0.00254 2.66451 R26 2.34550 -0.04388 0.00000 -0.04205 -0.04205 2.30345 A1 2.05351 0.00045 0.00000 0.00559 0.00556 2.05907 A2 2.10998 0.00003 0.00000 0.00684 0.00668 2.11666 A3 2.09862 -0.00029 0.00000 -0.00783 -0.00793 2.09069 A4 2.09081 -0.00069 0.00000 -0.00380 -0.00397 2.08683 A5 2.09537 0.00054 0.00000 0.01476 0.01399 2.10935 A6 1.61830 -0.00016 0.00000 0.00314 0.00321 1.62152 A7 2.01406 0.00041 0.00000 0.01466 0.01371 2.02778 A8 1.67052 0.00121 0.00000 -0.00933 -0.00954 1.66098 A9 1.80728 -0.00169 0.00000 -0.05485 -0.05454 1.75274 A10 1.98031 -0.00146 0.00000 -0.00270 -0.00243 1.97787 A11 1.88110 0.00054 0.00000 -0.01491 -0.01542 1.86568 A12 1.90277 0.00101 0.00000 0.01798 0.01766 1.92044 A13 1.93987 -0.00044 0.00000 -0.02381 -0.02426 1.91561 A14 1.89530 0.00073 0.00000 0.01806 0.01783 1.91313 A15 1.86053 -0.00029 0.00000 0.00658 0.00692 1.86744 A16 1.96761 0.00128 0.00000 0.01148 0.01116 1.97877 A17 1.96590 -0.00112 0.00000 -0.03586 -0.03661 1.92929 A18 1.85633 0.00012 0.00000 0.02999 0.03059 1.88692 A19 1.92528 -0.00109 0.00000 -0.02587 -0.02577 1.89951 A20 1.89739 0.00019 0.00000 0.02215 0.02011 1.91750 A21 1.84459 0.00070 0.00000 0.00227 0.00271 1.84730 A22 2.12126 -0.00033 0.00000 -0.00174 -0.00176 2.11950 A23 1.99818 0.00052 0.00000 0.01150 0.00936 2.00754 A24 1.62417 0.00007 0.00000 0.00018 -0.00010 1.62407 A25 2.03505 0.00095 0.00000 0.03667 0.03477 2.06982 A26 1.71480 -0.00091 0.00000 -0.00858 -0.00873 1.70607 A27 1.85461 -0.00139 0.00000 -0.08327 -0.08217 1.77244 A28 2.06704 0.00064 0.00000 0.00489 0.00504 2.07208 A29 2.09708 -0.00040 0.00000 -0.00921 -0.00948 2.08760 A30 2.09797 -0.00010 0.00000 0.00839 0.00831 2.10628 A31 1.91429 -0.00006 0.00000 -0.02631 -0.02695 1.88734 A32 1.90724 -0.00105 0.00000 -0.00761 -0.00761 1.89962 A33 2.35389 0.00045 0.00000 -0.00781 -0.00795 2.34594 A34 2.02193 0.00060 0.00000 0.01580 0.01566 2.03759 A35 1.71801 0.00055 0.00000 -0.00136 -0.00127 1.71673 A36 1.90171 -0.00041 0.00000 -0.00911 -0.00906 1.89264 A37 1.53472 -0.00062 0.00000 -0.04404 -0.04386 1.49086 A38 1.86300 0.00005 0.00000 0.01210 0.01191 1.87491 A39 2.11599 -0.00040 0.00000 -0.00007 -0.00084 2.11514 A40 2.20129 0.00060 0.00000 0.01543 0.01446 2.21575 A41 1.84888 0.00039 0.00000 0.00515 0.00522 1.85409 A42 1.78614 0.00062 0.00000 -0.00677 -0.00704 1.77910 A43 1.57825 -0.00084 0.00000 -0.00479 -0.00460 1.57365 A44 1.86811 -0.00137 0.00000 0.00385 0.00395 1.87206 A45 2.19830 0.00046 0.00000 0.01215 0.01161 2.20991 A46 2.08318 0.00096 0.00000 -0.01314 -0.01278 2.07040 A47 1.89949 0.00255 0.00000 -0.00262 -0.00287 1.89662 A48 2.34222 0.00093 0.00000 0.00924 0.00937 2.35159 A49 2.04089 -0.00347 0.00000 -0.00653 -0.00641 2.03448 A50 1.88221 -0.00009 0.00000 -0.00278 -0.00292 1.87929 A51 1.71278 0.00000 0.00000 0.00210 0.00165 1.71443 D1 0.54070 0.00066 0.00000 0.00389 0.00376 0.54446 D2 -3.04657 0.00141 0.00000 0.07262 0.07278 -2.97379 D3 -1.17265 -0.00056 0.00000 0.01336 0.01345 -1.15920 D4 -2.81949 0.00161 0.00000 0.02643 0.02618 -2.79331 D5 -0.12357 0.00236 0.00000 0.09516 0.09520 -0.02838 D6 1.75034 0.00039 0.00000 0.03590 0.03587 1.78621 D7 0.10537 -0.00051 0.00000 -0.02246 -0.02284 0.08253 D8 3.02823 0.00017 0.00000 -0.00053 -0.00108 3.02715 D9 -2.81911 -0.00149 0.00000 -0.04675 -0.04680 -2.86591 D10 0.10375 -0.00081 0.00000 -0.02482 -0.02504 0.07871 D11 -0.71416 0.00019 0.00000 0.01892 0.01909 -0.69507 D12 1.44160 -0.00096 0.00000 -0.02432 -0.02410 1.41750 D13 -2.82863 -0.00049 0.00000 -0.01521 -0.01519 -2.84382 D14 2.85320 -0.00058 0.00000 -0.04704 -0.04713 2.80607 D15 -1.27422 -0.00174 0.00000 -0.09028 -0.09032 -1.36454 D16 0.73874 -0.00126 0.00000 -0.08117 -0.08141 0.65732 D17 0.96916 0.00059 0.00000 0.01647 0.01662 0.98578 D18 3.12492 -0.00056 0.00000 -0.02676 -0.02657 3.09835 D19 -1.14531 -0.00008 0.00000 -0.01766 -0.01767 -1.16297 D20 -0.93815 -0.00089 0.00000 -0.02621 -0.02612 -0.96427 D21 0.99970 -0.00073 0.00000 -0.01617 -0.01625 0.98345 D22 -3.05490 -0.00042 0.00000 -0.01940 -0.01922 -3.07412 D23 -3.03797 -0.00031 0.00000 -0.02177 -0.02148 -3.05945 D24 -1.10012 -0.00014 0.00000 -0.01172 -0.01161 -1.11173 D25 1.12846 0.00017 0.00000 -0.01495 -0.01458 1.11388 D26 1.18797 -0.00072 0.00000 -0.02102 -0.02106 1.16692 D27 3.12582 -0.00056 0.00000 -0.01097 -0.01118 3.11463 D28 -0.92878 -0.00025 0.00000 -0.01420 -0.01415 -0.94294 D29 0.25538 0.00013 0.00000 -0.01374 -0.01400 0.24138 D30 2.44800 -0.00122 0.00000 -0.06866 -0.06834 2.37966 D31 -1.82240 -0.00090 0.00000 -0.06665 -0.06663 -1.88903 D32 -1.86789 0.00081 0.00000 0.02552 0.02508 -1.84281 D33 0.32474 -0.00054 0.00000 -0.02940 -0.02926 0.29547 D34 2.33752 -0.00022 0.00000 -0.02738 -0.02756 2.30997 D35 2.37403 0.00097 0.00000 0.02027 0.02012 2.39415 D36 -1.71652 -0.00038 0.00000 -0.03465 -0.03423 -1.75075 D37 0.29626 -0.00006 0.00000 -0.03264 -0.03252 0.26374 D38 0.34766 -0.00029 0.00000 -0.00352 -0.00361 0.34405 D39 2.94753 0.00222 0.00000 0.09755 0.09724 3.04477 D40 -1.42594 0.00081 0.00000 0.00687 0.00712 -1.41882 D41 -1.86676 0.00109 0.00000 0.05612 0.05611 -1.81065 D42 0.73311 0.00359 0.00000 0.15718 0.15696 0.89007 D43 2.64282 0.00218 0.00000 0.06651 0.06684 2.70966 D44 2.40139 0.00075 0.00000 0.05501 0.05595 2.45734 D45 -1.28192 0.00326 0.00000 0.15607 0.15680 -1.12513 D46 0.62779 0.00185 0.00000 0.06539 0.06667 0.69447 D47 1.88682 -0.00009 0.00000 -0.03813 -0.03652 1.85031 D48 -0.23634 -0.00178 0.00000 -0.08144 -0.08098 -0.31732 D49 -2.30299 -0.00097 0.00000 -0.06355 -0.06236 -2.36535 D50 -0.56366 0.00034 0.00000 0.02402 0.02425 -0.53941 D51 2.79678 -0.00030 0.00000 0.00435 0.00455 2.80133 D52 3.13039 -0.00208 0.00000 -0.07142 -0.07219 3.05820 D53 0.20764 -0.00272 0.00000 -0.09109 -0.09188 0.11576 D54 1.15998 -0.00024 0.00000 0.01830 0.01812 1.17810 D55 -1.76276 -0.00088 0.00000 -0.00136 -0.00157 -1.76434 D56 1.10223 -0.00042 0.00000 -0.01262 -0.01245 1.08977 D57 3.05668 -0.00154 0.00000 -0.00927 -0.00910 3.04757 D58 -1.12807 -0.00069 0.00000 -0.02500 -0.02434 -1.15242 D59 -1.03552 0.00004 0.00000 -0.00955 -0.00930 -1.04482 D60 0.91893 -0.00108 0.00000 -0.00620 -0.00595 0.91298 D61 3.01737 -0.00023 0.00000 -0.02193 -0.02119 2.99618 D62 3.13751 -0.00013 0.00000 -0.01750 -0.01771 3.11979 D63 -1.19123 -0.00125 0.00000 -0.01415 -0.01436 -1.20559 D64 0.90721 -0.00040 0.00000 -0.02988 -0.02961 0.87760 D65 -0.70376 0.00100 0.00000 0.05674 0.05603 -0.64773 D66 1.93679 0.00036 0.00000 -0.00285 -0.00281 1.93398 D67 -0.03204 0.00057 0.00000 0.00407 0.00410 -0.02794 D68 -2.72829 -0.00011 0.00000 -0.05579 -0.05549 -2.78378 D69 -1.22347 0.00026 0.00000 0.02479 0.02467 -1.19880 D70 3.09089 0.00047 0.00000 0.03172 0.03158 3.12247 D71 0.39463 -0.00021 0.00000 -0.02814 -0.02800 0.36663 D72 0.07902 -0.00093 0.00000 -0.02135 -0.02128 0.05774 D73 -3.04787 -0.00085 0.00000 -0.04289 -0.04304 -3.09090 D74 0.03184 -0.00006 0.00000 0.00966 0.00945 0.04129 D75 -1.86457 -0.00036 0.00000 0.01354 0.01355 -1.85102 D76 1.82100 -0.00064 0.00000 0.01302 0.01296 1.83396 D77 1.87115 0.00042 0.00000 0.00973 0.00946 1.88061 D78 -0.02526 0.00012 0.00000 0.01361 0.01356 -0.01170 D79 -2.62287 -0.00017 0.00000 0.01309 0.01297 -2.60990 D80 -1.74392 0.00080 0.00000 0.06819 0.06838 -1.67554 D81 2.64286 0.00050 0.00000 0.07207 0.07248 2.71534 D82 0.04524 0.00021 0.00000 0.07155 0.07189 0.11713 D83 -1.86538 -0.00071 0.00000 -0.03125 -0.03115 -1.89653 D84 1.31546 -0.00083 0.00000 -0.03427 -0.03418 1.28128 D85 0.07467 -0.00051 0.00000 -0.02700 -0.02693 0.04774 D86 -3.02767 -0.00063 0.00000 -0.03002 -0.02996 -3.05763 D87 2.71483 -0.00037 0.00000 -0.01765 -0.01793 2.69690 D88 -0.38751 -0.00048 0.00000 -0.02067 -0.02097 -0.40848 D89 -1.08970 -0.00065 0.00000 -0.03914 -0.03908 -1.12878 D90 2.65566 -0.00032 0.00000 -0.04565 -0.04544 2.61023 D91 -0.09445 0.00083 0.00000 0.02986 0.02967 -0.06478 D92 3.01558 0.00101 0.00000 0.03268 0.03247 3.04805 Item Value Threshold Converged? Maximum Force 0.043882 0.000450 NO RMS Force 0.003634 0.000300 NO Maximum Displacement 0.136492 0.001800 NO RMS Displacement 0.030247 0.001200 NO Predicted change in Energy=-5.592732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.549103 1.092152 0.451595 2 6 0 -0.238010 1.098311 0.022762 3 6 0 0.642276 2.250937 0.365268 4 6 0 -0.063214 3.595781 0.273594 5 6 0 -1.546955 3.480527 0.184623 6 6 0 -2.207134 2.330721 0.583250 7 1 0 0.198353 4.239273 1.156967 8 1 0 0.332158 4.136657 -0.627400 9 1 0 1.006630 2.083137 1.417655 10 1 0 1.547814 2.254178 -0.299067 11 1 0 0.272930 0.159476 -0.247644 12 1 0 -2.127171 0.156545 0.510043 13 1 0 -3.283304 2.353137 0.818088 14 1 0 -2.092640 4.440275 0.213545 15 6 0 -1.784948 0.831699 -2.431960 16 6 0 -0.802054 1.881781 -2.065710 17 6 0 -1.504039 3.075511 -1.913785 18 6 0 -2.939426 2.784881 -2.201452 19 8 0 -3.077781 1.405554 -2.459157 20 8 0 -1.705942 -0.370293 -2.693580 21 8 0 -3.951021 3.459568 -2.286730 22 1 0 0.257718 1.769301 -2.298173 23 1 0 -1.125327 4.083668 -2.103801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379457 0.000000 3 C 2.480398 1.490222 0.000000 4 C 2.916797 2.516113 1.521422 0.000000 5 C 2.403250 2.722956 2.517390 1.490868 0.000000 6 C 1.408684 2.389651 2.858849 2.508516 1.384483 7 H 3.668177 3.367859 2.185711 1.123765 2.137112 8 H 3.737965 3.159010 2.153485 1.122789 2.149640 9 H 2.906389 2.112993 1.126246 2.177507 3.161307 10 H 3.391857 2.151458 1.123099 2.173304 3.363849 11 H 2.163013 1.102538 2.210495 3.491830 3.811589 12 H 1.101335 2.166401 3.475237 4.017981 3.389898 13 H 2.175282 3.388355 3.952931 3.494226 2.164993 14 H 3.400298 3.826849 3.506563 2.198942 1.104412 15 C 2.904884 2.913719 3.966123 4.233738 3.730875 16 C 2.741974 2.300801 2.851669 2.992661 2.859172 17 C 3.087194 3.043413 3.237386 2.670446 2.137567 18 C 3.440492 3.884494 4.438663 3.880207 2.848903 19 O 3.302659 3.783995 4.746670 4.620891 3.693036 20 O 3.472099 3.419084 4.662781 5.218469 4.810212 21 O 4.344225 4.969481 5.439876 4.657130 3.447834 22 H 3.359220 2.466315 2.733820 3.170648 3.514173 23 H 3.957121 3.771201 3.546776 2.649174 2.403837 6 7 8 9 10 6 C 0.000000 7 H 3.123794 0.000000 8 H 3.342914 1.792316 0.000000 9 H 3.329536 2.317368 2.975585 0.000000 10 H 3.857975 2.807433 2.264806 1.808112 0.000000 11 H 3.399325 4.315465 3.995709 2.648020 2.452703 12 H 2.176878 4.742915 4.814910 3.788961 4.308159 13 H 1.101723 3.974202 4.282749 4.340036 4.959589 14 H 2.144763 2.485779 2.584379 4.075716 4.277230 15 C 3.393641 5.331551 4.319875 4.917168 4.204757 16 C 3.031961 4.116337 2.905106 3.930104 2.963374 17 C 2.698932 3.698919 2.480411 4.287978 3.549043 18 C 2.914975 4.820777 3.874041 5.400161 4.902656 19 O 3.296999 5.642639 4.737293 5.671967 5.175160 20 O 4.276013 6.300885 5.360555 5.502692 4.817517 21 O 3.542912 5.448329 4.643000 6.339979 5.970004 22 H 3.833182 4.247620 2.898516 3.803517 2.428142 23 H 3.385760 3.522634 2.075291 4.576901 3.708070 11 12 13 14 15 11 H 0.000000 12 H 2.516859 0.000000 13 H 4.312161 2.501310 0.000000 14 H 4.912622 4.294118 2.477761 0.000000 15 C 3.075383 3.037817 3.888786 4.484996 0.000000 16 C 2.725305 3.371480 3.833414 3.661490 1.484214 17 C 3.799592 3.844944 3.339271 2.595104 2.319936 18 C 4.585777 3.862656 3.069572 3.047882 2.280542 19 O 4.203661 3.358547 3.417673 4.162135 1.414732 20 O 3.190484 3.273865 4.715607 5.634046 1.232669 21 O 5.735001 4.696630 3.363024 3.265998 3.408615 22 H 2.606997 4.021785 4.752976 4.355113 2.251551 23 H 4.560672 4.822672 4.023560 2.536327 3.334380 16 17 18 19 20 16 C 0.000000 17 C 1.393146 0.000000 18 C 2.324301 1.492499 0.000000 19 O 2.358077 2.358569 1.409999 0.000000 20 O 2.506606 3.538702 3.423273 2.256220 0.000000 21 O 3.529059 2.504857 1.218934 2.238582 4.457998 22 H 1.090783 2.226595 3.355963 3.359134 2.930900 23 H 2.225818 1.093577 2.233235 3.333264 4.530202 21 22 23 21 O 0.000000 22 H 4.535484 0.000000 23 H 2.899570 2.703126 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901127 -0.696313 1.426038 2 6 0 1.453587 -1.313750 0.323105 3 6 0 2.526690 -0.622588 -0.445989 4 6 0 2.285631 0.870925 -0.607338 5 6 0 1.222053 1.399189 0.294008 6 6 0 0.829875 0.710564 1.429255 7 1 0 3.234088 1.445377 -0.424902 8 1 0 2.010065 1.066348 -1.678099 9 1 0 3.490746 -0.794697 0.110254 10 1 0 2.641913 -1.097297 -1.457288 11 1 0 1.392245 -2.407372 0.197337 12 1 0 0.362933 -1.273160 2.194500 13 1 0 0.297610 1.226805 2.244106 14 1 0 1.090497 2.495451 0.268970 15 6 0 -1.394138 -1.197476 -0.282454 16 6 0 -0.258481 -0.639179 -1.058004 17 6 0 -0.353571 0.749337 -0.996067 18 6 0 -1.566656 1.074641 -0.189745 19 8 0 -2.139800 -0.129154 0.269037 20 8 0 -1.789295 -2.337694 -0.031005 21 8 0 -2.147948 2.103659 0.108619 22 1 0 0.245405 -1.228363 -1.825317 23 1 0 -0.025856 1.460316 -1.759627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2549987 0.8453407 0.6436071 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5469270023 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.005618 -0.005098 0.006350 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) = -0.490827003394E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002144718 -0.000915002 -0.005471027 2 6 0.000781721 -0.002442750 0.009444220 3 6 -0.000558890 -0.000813137 -0.003431017 4 6 0.002974334 -0.001525807 -0.002468669 5 6 -0.002432023 0.004408173 0.019943332 6 6 -0.001672756 0.002477110 -0.002370340 7 1 -0.000486304 -0.002169371 0.001657976 8 1 0.000746937 0.003102328 0.000323938 9 1 0.000306192 0.000493123 -0.000269041 10 1 -0.000301352 0.000079235 0.000618148 11 1 -0.001208700 0.001090816 -0.002222813 12 1 0.000429138 0.000282468 0.001197157 13 1 0.000598611 0.000077199 0.000530896 14 1 0.000049453 -0.000019286 -0.004611749 15 6 -0.001658360 -0.023751423 0.000307119 16 6 0.001620002 -0.000093337 -0.008464662 17 6 -0.001729429 -0.000062651 -0.014794633 18 6 0.000037400 -0.004479397 0.001093041 19 8 0.004112350 -0.002476613 -0.002935607 20 8 -0.003878954 0.026032159 0.004505659 21 8 -0.001442523 0.000266658 0.000863482 22 1 0.000733883 -0.000892571 0.003261533 23 1 0.000834554 0.001332077 0.003293056 ------------------------------------------------------------------- Cartesian Forces: Max 0.026032159 RMS 0.005781190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026589205 RMS 0.002403210 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 --- -0.08561 0.00130 0.00710 0.01146 0.01173 Eigenvalues --- 0.01269 0.01718 0.01917 0.02138 0.02575 Eigenvalues --- 0.02829 0.03003 0.03382 0.03584 0.03709 Eigenvalues --- 0.03947 0.04087 0.04324 0.04480 0.04848 Eigenvalues --- 0.05111 0.05501 0.06150 0.06371 0.07117 Eigenvalues --- 0.09073 0.09304 0.10009 0.10351 0.10668 Eigenvalues --- 0.11194 0.11320 0.13031 0.14777 0.15277 Eigenvalues --- 0.16248 0.17644 0.19688 0.20740 0.27054 Eigenvalues --- 0.28148 0.31414 0.34084 0.35816 0.38525 Eigenvalues --- 0.39196 0.39401 0.39818 0.40081 0.40517 Eigenvalues --- 0.40876 0.41341 0.43509 0.44147 0.46508 Eigenvalues --- 0.49177 0.51055 0.52514 0.57658 0.65928 Eigenvalues --- 0.68885 0.74879 0.836261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 D68 D1 1 0.60661 0.39449 0.18332 -0.17208 -0.15109 D4 D80 R17 D71 D11 1 -0.14216 0.13831 0.13518 -0.13447 0.13234 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01186 -0.09912 0.00851 -0.08561 2 R2 -0.02021 0.08904 -0.00357 0.00130 3 R3 0.00578 0.00212 0.00592 0.00710 4 R4 0.05207 -0.01298 0.00095 0.01146 5 R5 0.00749 0.00217 -0.00121 0.01173 6 R6 0.02367 0.60661 -0.00184 0.01269 7 R7 0.06857 0.00407 -0.00007 0.01718 8 R8 0.01199 0.00352 -0.00033 0.01917 9 R9 0.01175 0.00139 0.00014 0.02138 10 R10 0.03012 -0.02088 0.00073 0.02575 11 R11 0.01154 0.00617 -0.00099 0.02829 12 R12 -0.01754 -0.00820 0.00004 0.03003 13 R13 0.01631 -0.10341 0.00016 0.03382 14 R14 0.00780 -0.00084 -0.00025 0.03584 15 R15 0.09919 0.39449 -0.00014 0.03709 16 R16 0.00587 0.00415 -0.00092 0.03947 17 R17 0.46569 0.13518 -0.00083 0.04087 18 R18 0.03573 0.00829 0.00045 0.04324 19 R19 0.03188 -0.00022 0.00041 0.04480 20 R20 -0.08387 -0.02065 -0.00115 0.04848 21 R21 -0.03901 -0.10019 0.00038 0.05111 22 R22 0.00559 -0.00690 -0.00182 0.05501 23 R23 0.02511 0.00127 -0.00082 0.06150 24 R24 0.02018 -0.01526 -0.00127 0.06371 25 R25 0.01732 0.01478 0.00251 0.07117 26 R26 -0.09682 0.12086 0.00026 0.09073 27 A1 -0.01165 0.01421 -0.00017 0.09304 28 A2 0.00243 0.02188 -0.00101 0.10009 29 A3 0.00518 -0.03388 -0.00174 0.10351 30 A4 -0.03526 0.03953 0.00172 0.10668 31 A5 -0.00621 0.01435 0.00029 0.11194 32 A6 0.06100 -0.08927 -0.00012 0.11320 33 A7 -0.00044 -0.00739 -0.00048 0.13031 34 A8 0.07543 -0.06200 -0.00441 0.14777 35 A9 -0.02278 0.02625 -0.00107 0.15277 36 A10 -0.04170 0.01713 -0.00343 0.16248 37 A11 0.00418 -0.01566 -0.00197 0.17644 38 A12 0.01552 -0.00047 -0.00205 0.19688 39 A13 0.01135 -0.01549 0.00192 0.20740 40 A14 0.01588 0.00802 -0.00224 0.27054 41 A15 -0.00359 0.00517 -0.00205 0.28148 42 A16 -0.01982 0.01152 -0.00148 0.31414 43 A17 0.01122 -0.01677 -0.00025 0.34084 44 A18 0.02149 0.01220 0.00419 0.35816 45 A19 0.00553 -0.01817 -0.00052 0.38525 46 A20 -0.01397 0.02384 -0.00018 0.39196 47 A21 -0.00358 -0.01377 -0.00081 0.39401 48 A22 -0.02624 0.02811 -0.00118 0.39818 49 A23 -0.01445 -0.00391 -0.00040 0.40081 50 A24 0.07275 -0.03384 -0.00379 0.40517 51 A25 -0.01293 0.01930 0.00074 0.40876 52 A26 0.06515 -0.02101 0.00088 0.41341 53 A27 -0.01799 -0.04491 -0.00116 0.43509 54 A28 -0.00797 0.01629 0.00418 0.44147 55 A29 0.00274 -0.03730 -0.00138 0.46508 56 A30 0.00158 0.02182 0.00047 0.49177 57 A31 0.02340 0.04977 -0.00089 0.51055 58 A32 -0.03947 -0.00965 0.00440 0.52514 59 A33 0.04106 -0.00271 -0.00712 0.57658 60 A34 -0.00171 0.01210 -0.01311 0.65928 61 A35 0.08823 -0.01859 -0.01665 0.68885 62 A36 0.03208 -0.00812 -0.01189 0.74879 63 A37 0.03615 -0.12658 0.00720 0.83626 64 A38 0.02029 0.01686 0.000001000.00000 65 A39 -0.08055 0.02032 0.000001000.00000 66 A40 -0.00824 0.03129 0.000001000.00000 67 A41 -0.04471 -0.02826 0.000001000.00000 68 A42 0.13340 -0.03525 0.000001000.00000 69 A43 0.11482 -0.03200 0.000001000.00000 70 A44 0.02073 0.01617 0.000001000.00000 71 A45 -0.04233 0.04943 0.000001000.00000 72 A46 -0.08962 -0.01543 0.000001000.00000 73 A47 -0.03108 -0.01009 0.000001000.00000 74 A48 0.03543 -0.01191 0.000001000.00000 75 A49 -0.00450 0.02177 0.000001000.00000 76 A50 0.03153 -0.01304 0.000001000.00000 77 A51 -0.08084 -0.00794 0.000001000.00000 78 D1 0.15028 -0.15109 0.000001000.00000 79 D2 0.02203 -0.01052 0.000001000.00000 80 D3 0.03218 -0.03270 0.000001000.00000 81 D4 0.12739 -0.14216 0.000001000.00000 82 D5 -0.00087 -0.00159 0.000001000.00000 83 D6 0.00928 -0.02377 0.000001000.00000 84 D7 0.00321 0.02808 0.000001000.00000 85 D8 -0.01719 0.03524 0.000001000.00000 86 D9 0.02604 0.01290 0.000001000.00000 87 D10 0.00563 0.02006 0.000001000.00000 88 D11 -0.14891 0.13234 0.000001000.00000 89 D12 -0.15746 0.11275 0.000001000.00000 90 D13 -0.15141 0.10997 0.000001000.00000 91 D14 -0.02571 -0.00584 0.000001000.00000 92 D15 -0.03427 -0.02543 0.000001000.00000 93 D16 -0.02822 -0.02821 0.000001000.00000 94 D17 -0.03976 -0.00114 0.000001000.00000 95 D18 -0.04831 -0.02073 0.000001000.00000 96 D19 -0.04227 -0.02352 0.000001000.00000 97 D20 -0.09454 0.02447 0.000001000.00000 98 D21 -0.02628 0.03280 0.000001000.00000 99 D22 -0.01711 0.01945 0.000001000.00000 100 D23 -0.07545 0.00336 0.000001000.00000 101 D24 -0.00719 0.01170 0.000001000.00000 102 D25 0.00198 -0.00166 0.000001000.00000 103 D26 -0.08975 0.02164 0.000001000.00000 104 D27 -0.02149 0.02998 0.000001000.00000 105 D28 -0.01232 0.01662 0.000001000.00000 106 D29 0.01256 0.00516 0.000001000.00000 107 D30 0.01395 -0.02287 0.000001000.00000 108 D31 0.02799 -0.04145 0.000001000.00000 109 D32 0.02667 0.02465 0.000001000.00000 110 D33 0.02806 -0.00339 0.000001000.00000 111 D34 0.04209 -0.02197 0.000001000.00000 112 D35 0.01505 0.02274 0.000001000.00000 113 D36 0.01643 -0.00530 0.000001000.00000 114 D37 0.03047 -0.02388 0.000001000.00000 115 D38 0.12358 -0.12504 0.000001000.00000 116 D39 -0.00854 -0.01598 0.000001000.00000 117 D40 0.00488 -0.08359 0.000001000.00000 118 D41 0.11873 -0.09786 0.000001000.00000 119 D42 -0.01338 0.01119 0.000001000.00000 120 D43 0.00003 -0.05642 0.000001000.00000 121 D44 0.12758 -0.08427 0.000001000.00000 122 D45 -0.00453 0.02478 0.000001000.00000 123 D46 0.00888 -0.04283 0.000001000.00000 124 D47 -0.06170 0.03995 0.000001000.00000 125 D48 -0.04230 0.00232 0.000001000.00000 126 D49 -0.03977 0.01927 0.000001000.00000 127 D50 -0.14853 0.11735 0.000001000.00000 128 D51 -0.12802 0.11701 0.000001000.00000 129 D52 -0.01134 0.01004 0.000001000.00000 130 D53 0.00916 0.00969 0.000001000.00000 131 D54 -0.02608 0.06995 0.000001000.00000 132 D55 -0.00558 0.06961 0.000001000.00000 133 D56 0.00094 0.02339 0.000001000.00000 134 D57 0.06162 0.01722 0.000001000.00000 135 D58 0.01369 -0.01078 0.000001000.00000 136 D59 0.00383 0.00444 0.000001000.00000 137 D60 0.06451 -0.00173 0.000001000.00000 138 D61 0.01658 -0.02973 0.000001000.00000 139 D62 0.00163 0.00353 0.000001000.00000 140 D63 0.06231 -0.00264 0.000001000.00000 141 D64 0.01438 -0.03064 0.000001000.00000 142 D65 0.14304 -0.07210 0.000001000.00000 143 D66 0.10124 -0.01468 0.000001000.00000 144 D67 0.02521 -0.00328 0.000001000.00000 145 D68 0.18557 -0.17208 0.000001000.00000 146 D69 0.11978 0.02293 0.000001000.00000 147 D70 0.04375 0.03433 0.000001000.00000 148 D71 0.20411 -0.13447 0.000001000.00000 149 D72 -0.03162 -0.00133 0.000001000.00000 150 D73 -0.04616 -0.03147 0.000001000.00000 151 D74 0.00942 -0.02248 0.000001000.00000 152 D75 -0.13014 0.02252 0.000001000.00000 153 D76 0.10543 -0.06539 0.000001000.00000 154 D77 0.13160 -0.03965 0.000001000.00000 155 D78 -0.00796 0.00535 0.000001000.00000 156 D79 0.22761 -0.08256 0.000001000.00000 157 D80 -0.06090 0.13831 0.000001000.00000 158 D81 -0.20046 0.18332 0.000001000.00000 159 D82 0.03511 0.09541 0.000001000.00000 160 D83 -0.02542 0.03419 0.000001000.00000 161 D84 -0.01946 0.04240 0.000001000.00000 162 D85 -0.01197 -0.00604 0.000001000.00000 163 D86 -0.00600 0.00216 0.000001000.00000 164 D87 -0.21185 0.09627 0.000001000.00000 165 D88 -0.20588 0.10447 0.000001000.00000 166 D89 -0.13984 0.02707 0.000001000.00000 167 D90 0.08783 -0.08109 0.000001000.00000 168 D91 0.02676 0.00488 0.000001000.00000 169 D92 0.02310 -0.00228 0.000001000.00000 RFO step: Lambda0=8.374684726D-04 Lambda=-6.38903482D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04519413 RMS(Int)= 0.00203116 Iteration 2 RMS(Cart)= 0.00201473 RMS(Int)= 0.00071967 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00071967 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60680 -0.00206 0.00000 -0.00219 -0.00205 2.60475 R2 2.66203 0.00230 0.00000 -0.00361 -0.00354 2.65849 R3 2.08122 -0.00040 0.00000 -0.00120 -0.00120 2.08003 R4 2.81611 -0.00011 0.00000 -0.00490 -0.00489 2.81123 R5 2.08349 -0.00094 0.00000 -0.00399 -0.00399 2.07950 R6 4.34788 0.00276 0.00000 -0.05516 -0.05602 4.29186 R7 2.87507 0.00058 0.00000 -0.00097 -0.00022 2.87485 R8 2.12830 -0.00023 0.00000 0.00214 0.00214 2.13043 R9 2.12235 -0.00061 0.00000 -0.00515 -0.00515 2.11720 R10 2.81733 0.00167 0.00000 0.00363 0.00284 2.82018 R11 2.12361 -0.00005 0.00000 0.00311 0.00311 2.12672 R12 2.12176 0.00185 0.00000 -0.00078 -0.00047 2.12130 R13 2.61629 -0.00175 0.00000 -0.00295 -0.00301 2.61328 R14 2.08704 -0.00016 0.00000 -0.00404 -0.00404 2.08299 R15 4.03942 0.00876 0.00000 0.02802 0.02883 4.06825 R16 2.08195 -0.00047 0.00000 -0.00191 -0.00191 2.08004 R17 3.92173 0.00175 0.00000 0.14871 0.14953 4.07126 R18 2.80476 0.00087 0.00000 0.00740 0.00740 2.81216 R19 2.67346 -0.00505 0.00000 -0.01447 -0.01458 2.65888 R20 2.32941 -0.02659 0.00000 -0.06196 -0.06196 2.26745 R21 2.63266 0.00197 0.00000 0.02490 0.02424 2.65690 R22 2.06128 0.00011 0.00000 -0.00206 -0.00206 2.05922 R23 2.82041 0.00187 0.00000 0.00632 0.00638 2.82679 R24 2.06656 0.00191 0.00000 -0.00387 -0.00482 2.06174 R25 2.66451 -0.00053 0.00000 -0.01605 -0.01612 2.64839 R26 2.30345 0.00128 0.00000 -0.02815 -0.02815 2.27530 A1 2.05907 0.00104 0.00000 0.00448 0.00442 2.06349 A2 2.11666 -0.00040 0.00000 -0.00091 -0.00104 2.11562 A3 2.09069 -0.00047 0.00000 0.00026 0.00021 2.09090 A4 2.08683 -0.00011 0.00000 -0.00358 -0.00386 2.08297 A5 2.10935 0.00006 0.00000 0.00227 0.00234 2.11169 A6 1.62152 0.00019 0.00000 0.03445 0.03539 1.65691 A7 2.02778 0.00048 0.00000 0.01604 0.01546 2.04324 A8 1.66098 0.00018 0.00000 -0.00087 -0.00195 1.65903 A9 1.75274 -0.00156 0.00000 -0.07530 -0.07527 1.67747 A10 1.97787 0.00040 0.00000 0.00400 0.00381 1.98169 A11 1.86568 0.00022 0.00000 -0.00533 -0.00506 1.86061 A12 1.92044 -0.00002 0.00000 0.01688 0.01634 1.93678 A13 1.91561 -0.00089 0.00000 -0.02311 -0.02362 1.89198 A14 1.91313 0.00036 0.00000 0.01212 0.01238 1.92551 A15 1.86744 -0.00012 0.00000 -0.00593 -0.00583 1.86162 A16 1.97877 0.00007 0.00000 0.00098 -0.00001 1.97876 A17 1.92929 -0.00034 0.00000 -0.03040 -0.03159 1.89770 A18 1.88692 0.00038 0.00000 0.02697 0.02966 1.91658 A19 1.89951 -0.00059 0.00000 -0.01897 -0.01815 1.88136 A20 1.91750 -0.00004 0.00000 0.00626 0.00392 1.92142 A21 1.84730 0.00056 0.00000 0.01676 0.01673 1.86403 A22 2.11950 -0.00012 0.00000 -0.00993 -0.00998 2.10952 A23 2.00754 0.00080 0.00000 0.01224 0.01152 2.01906 A24 1.62407 -0.00111 0.00000 0.01312 0.01210 1.63617 A25 2.06982 0.00032 0.00000 0.02398 0.02292 2.09273 A26 1.70607 -0.00080 0.00000 -0.00047 -0.00021 1.70586 A27 1.77244 -0.00038 0.00000 -0.07555 -0.07443 1.69801 A28 2.07208 -0.00018 0.00000 -0.00453 -0.00470 2.06738 A29 2.08760 0.00003 0.00000 0.00229 0.00234 2.08993 A30 2.10628 0.00020 0.00000 0.00399 0.00410 2.11038 A31 1.88734 0.00066 0.00000 -0.05336 -0.05477 1.83257 A32 1.89962 0.00153 0.00000 0.00351 0.00227 1.90190 A33 2.34594 0.00193 0.00000 0.03899 0.03961 2.38555 A34 2.03759 -0.00345 0.00000 -0.04252 -0.04190 1.99569 A35 1.71673 0.00014 0.00000 -0.01851 -0.01821 1.69853 A36 1.89264 -0.00039 0.00000 -0.01663 -0.01683 1.87581 A37 1.49086 -0.00112 0.00000 0.01574 0.01565 1.50651 A38 1.87491 -0.00073 0.00000 -0.00202 -0.00258 1.87233 A39 2.11514 0.00056 0.00000 0.00717 0.00751 2.12266 A40 2.21575 0.00083 0.00000 0.00224 0.00226 2.21801 A41 1.85409 -0.00025 0.00000 0.01183 0.01182 1.86592 A42 1.77910 0.00059 0.00000 -0.01367 -0.01320 1.76589 A43 1.57365 -0.00143 0.00000 -0.01345 -0.01331 1.56033 A44 1.87206 -0.00167 0.00000 -0.01371 -0.01407 1.85799 A45 2.20991 0.00071 0.00000 0.00481 0.00399 2.21390 A46 2.07040 0.00175 0.00000 0.01796 0.01883 2.08924 A47 1.89662 0.00042 0.00000 0.01197 0.01064 1.90726 A48 2.35159 0.00019 0.00000 0.00840 0.00882 2.36042 A49 2.03448 -0.00061 0.00000 -0.01940 -0.01897 2.01551 A50 1.87929 0.00055 0.00000 0.00720 0.00522 1.88451 A51 1.71443 0.00082 0.00000 0.02982 0.02872 1.74315 D1 0.54446 -0.00107 0.00000 0.02062 0.02021 0.56467 D2 -2.97379 0.00033 0.00000 0.06903 0.06886 -2.90494 D3 -1.15920 -0.00137 0.00000 0.00213 0.00251 -1.15669 D4 -2.79331 -0.00012 0.00000 0.04282 0.04235 -2.75096 D5 -0.02838 0.00128 0.00000 0.09123 0.09100 0.06262 D6 1.78621 -0.00043 0.00000 0.02433 0.02465 1.81086 D7 0.08253 -0.00003 0.00000 -0.01843 -0.01876 0.06377 D8 3.02715 0.00033 0.00000 -0.00811 -0.00827 3.01888 D9 -2.86591 -0.00097 0.00000 -0.04014 -0.04043 -2.90633 D10 0.07871 -0.00061 0.00000 -0.02982 -0.02994 0.04878 D11 -0.69507 0.00119 0.00000 0.02360 0.02439 -0.67068 D12 1.41750 0.00048 0.00000 -0.00649 -0.00614 1.41137 D13 -2.84382 0.00045 0.00000 -0.00776 -0.00746 -2.85128 D14 2.80607 -0.00007 0.00000 -0.01995 -0.01982 2.78626 D15 -1.36454 -0.00078 0.00000 -0.05004 -0.05034 -1.41488 D16 0.65732 -0.00081 0.00000 -0.05131 -0.05167 0.60566 D17 0.98578 0.00150 0.00000 0.06250 0.06368 1.04945 D18 3.09835 0.00079 0.00000 0.03241 0.03315 3.13150 D19 -1.16297 0.00076 0.00000 0.03114 0.03182 -1.13115 D20 -0.96427 0.00044 0.00000 -0.00785 -0.00742 -0.97169 D21 0.98345 -0.00041 0.00000 -0.02260 -0.02212 0.96132 D22 -3.07412 0.00001 0.00000 -0.01714 -0.01686 -3.09098 D23 -3.05945 0.00050 0.00000 -0.00875 -0.00832 -3.06777 D24 -1.11173 -0.00035 0.00000 -0.02350 -0.02302 -1.13475 D25 1.11388 0.00007 0.00000 -0.01804 -0.01776 1.09613 D26 1.16692 0.00027 0.00000 -0.01013 -0.01037 1.15655 D27 3.11463 -0.00058 0.00000 -0.02488 -0.02507 3.08956 D28 -0.94294 -0.00016 0.00000 -0.01942 -0.01981 -0.96274 D29 0.24138 0.00015 0.00000 -0.06096 -0.06127 0.18011 D30 2.37966 -0.00082 0.00000 -0.10787 -0.10737 2.27229 D31 -1.88903 -0.00012 0.00000 -0.08885 -0.08815 -1.97717 D32 -1.84281 0.00023 0.00000 -0.04069 -0.04112 -1.88392 D33 0.29547 -0.00075 0.00000 -0.08760 -0.08722 0.20826 D34 2.30997 -0.00004 0.00000 -0.06858 -0.06799 2.24197 D35 2.39415 0.00068 0.00000 -0.02708 -0.02740 2.36675 D36 -1.75075 -0.00029 0.00000 -0.07399 -0.07350 -1.82425 D37 0.26374 0.00042 0.00000 -0.05497 -0.05428 0.20946 D38 0.34405 -0.00119 0.00000 0.06784 0.06752 0.41157 D39 3.04477 0.00131 0.00000 0.13759 0.13734 -3.10108 D40 -1.41882 0.00048 0.00000 0.06181 0.06197 -1.35685 D41 -1.81065 -0.00036 0.00000 0.12054 0.12075 -1.68990 D42 0.89007 0.00214 0.00000 0.19028 0.19057 1.08064 D43 2.70966 0.00131 0.00000 0.11451 0.11520 2.82487 D44 2.45734 -0.00068 0.00000 0.10771 0.10887 2.56621 D45 -1.12513 0.00182 0.00000 0.17745 0.17869 -0.94644 D46 0.69447 0.00099 0.00000 0.10168 0.10332 0.79779 D47 1.85031 -0.00128 0.00000 -0.08208 -0.07952 1.77078 D48 -0.31732 -0.00160 0.00000 -0.10509 -0.10238 -0.41969 D49 -2.36535 -0.00119 0.00000 -0.09519 -0.09227 -2.45762 D50 -0.53941 0.00138 0.00000 -0.02663 -0.02596 -0.56537 D51 2.80133 0.00104 0.00000 -0.03685 -0.03636 2.76497 D52 3.05820 -0.00131 0.00000 -0.09552 -0.09546 2.96274 D53 0.11576 -0.00165 0.00000 -0.10574 -0.10586 0.00990 D54 1.17810 -0.00048 0.00000 -0.01353 -0.01399 1.16412 D55 -1.76434 -0.00082 0.00000 -0.02375 -0.02439 -1.78872 D56 1.08977 -0.00029 0.00000 -0.01604 -0.01577 1.07400 D57 3.04757 -0.00198 0.00000 -0.03246 -0.03250 3.01507 D58 -1.15242 -0.00045 0.00000 -0.01892 -0.01776 -1.17018 D59 -1.04482 0.00017 0.00000 -0.00840 -0.00794 -1.05276 D60 0.91298 -0.00152 0.00000 -0.02482 -0.02467 0.88831 D61 2.99618 0.00001 0.00000 -0.01128 -0.00993 2.98625 D62 3.11979 0.00019 0.00000 -0.01219 -0.01243 3.10736 D63 -1.20559 -0.00149 0.00000 -0.02861 -0.02917 -1.23476 D64 0.87760 0.00003 0.00000 -0.01507 -0.01442 0.86318 D65 -0.64773 -0.00025 0.00000 0.09021 0.08945 -0.55828 D66 1.93398 0.00046 0.00000 0.03299 0.03283 1.96680 D67 -0.02794 0.00103 0.00000 0.05906 0.05887 0.03093 D68 -2.78378 -0.00070 0.00000 0.04137 0.04121 -2.74257 D69 -1.19880 -0.00046 0.00000 0.03523 0.03524 -1.16356 D70 3.12247 0.00011 0.00000 0.06130 0.06128 -3.09944 D71 0.36663 -0.00162 0.00000 0.04361 0.04362 0.41025 D72 0.05774 -0.00142 0.00000 -0.09646 -0.09644 -0.03871 D73 -3.09090 -0.00066 0.00000 -0.09784 -0.09785 3.09443 D74 0.04129 -0.00005 0.00000 0.01383 0.01355 0.05484 D75 -1.85102 0.00009 0.00000 0.02981 0.02926 -1.82176 D76 1.83396 -0.00183 0.00000 0.00796 0.00750 1.84145 D77 1.88061 -0.00037 0.00000 -0.01497 -0.01490 1.86572 D78 -0.01170 -0.00023 0.00000 0.00101 0.00081 -0.01089 D79 -2.60990 -0.00215 0.00000 -0.02084 -0.02095 -2.63086 D80 -1.67554 0.00139 0.00000 0.00537 0.00543 -1.67011 D81 2.71534 0.00152 0.00000 0.02134 0.02113 2.73647 D82 0.11713 -0.00040 0.00000 -0.00050 -0.00063 0.11651 D83 -1.89653 -0.00008 0.00000 -0.06320 -0.06315 -1.95968 D84 1.28128 -0.00028 0.00000 -0.09818 -0.09819 1.18309 D85 0.04774 -0.00070 0.00000 -0.06062 -0.06030 -0.01256 D86 -3.05763 -0.00089 0.00000 -0.09560 -0.09534 3.13022 D87 2.69690 0.00078 0.00000 -0.04456 -0.04482 2.65208 D88 -0.40848 0.00058 0.00000 -0.07954 -0.07986 -0.48833 D89 -1.12878 0.00122 0.00000 -0.03595 -0.03693 -1.16571 D90 2.61023 0.00006 0.00000 -0.05099 -0.05177 2.55846 D91 -0.06478 0.00128 0.00000 0.09638 0.09675 0.03197 D92 3.04805 0.00145 0.00000 0.12467 0.12459 -3.11054 Item Value Threshold Converged? Maximum Force 0.026589 0.000450 NO RMS Force 0.002403 0.000300 NO Maximum Displacement 0.186682 0.001800 NO RMS Displacement 0.045137 0.001200 NO Predicted change in Energy=-4.152733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559902 1.117927 0.451712 2 6 0 -0.259040 1.111658 -0.003950 3 6 0 0.636587 2.251006 0.331907 4 6 0 -0.061449 3.602350 0.300627 5 6 0 -1.545519 3.499547 0.181704 6 6 0 -2.212184 2.357194 0.585393 7 1 0 0.169866 4.150782 1.255755 8 1 0 0.350456 4.224015 -0.538401 9 1 0 1.011473 2.068228 1.379301 10 1 0 1.537349 2.262803 -0.334224 11 1 0 0.220676 0.178477 -0.335579 12 1 0 -2.133924 0.184063 0.551427 13 1 0 -3.283904 2.386135 0.834676 14 1 0 -2.086964 4.457388 0.115481 15 6 0 -1.764165 0.811925 -2.428513 16 6 0 -0.776178 1.869316 -2.081610 17 6 0 -1.488300 3.071755 -1.927413 18 6 0 -2.924304 2.751381 -2.197392 19 8 0 -3.042677 1.392408 -2.518785 20 8 0 -1.742090 -0.370173 -2.633149 21 8 0 -3.953715 3.375888 -2.200219 22 1 0 0.283577 1.757902 -2.309498 23 1 0 -1.115859 4.080799 -2.110322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378372 0.000000 3 C 2.474427 1.487636 0.000000 4 C 2.905262 2.517013 1.521303 0.000000 5 C 2.396920 2.718733 2.518532 1.492373 0.000000 6 C 1.406813 2.390283 2.861997 2.501433 1.382887 7 H 3.582847 3.317693 2.163440 1.125412 2.126085 8 H 3.778568 3.216192 2.175333 1.122543 2.153631 9 H 2.894039 2.107750 1.127377 2.160608 3.165615 10 H 3.394319 2.158988 1.120376 2.180270 3.361517 11 H 2.161678 1.100424 2.216731 3.493889 3.796911 12 H 1.100703 2.164271 3.463550 4.005340 3.387529 13 H 2.174211 3.387829 3.954907 3.485485 2.165188 14 H 3.397476 3.814377 3.511793 2.206372 1.102273 15 C 2.903629 2.869451 3.931220 4.258394 3.752912 16 C 2.756180 2.271156 2.822527 3.031385 2.893463 17 C 3.079417 3.008782 3.208318 2.698444 2.152825 18 C 3.398164 3.821455 4.396326 3.893609 2.849719 19 O 3.331338 3.761895 4.732930 4.660542 3.738203 20 O 3.429870 3.362729 4.617385 5.216564 4.789235 21 O 4.226283 4.858081 5.361706 4.631981 3.389433 22 H 3.381164 2.455121 2.710128 3.214621 3.547536 23 H 3.942056 3.739885 3.519047 2.674579 2.403299 6 7 8 9 10 6 C 0.000000 7 H 3.056224 0.000000 8 H 3.363786 1.804709 0.000000 9 H 3.332530 2.249577 2.960058 0.000000 10 H 3.861813 2.821791 2.301468 1.802934 0.000000 11 H 3.393200 4.279502 4.052698 2.671578 2.465370 12 H 2.174805 4.640947 4.866322 3.758853 4.310892 13 H 1.100711 3.901258 4.297874 4.341422 4.962461 14 H 2.155762 2.547059 2.534372 4.111646 4.260760 15 C 3.416461 5.335004 4.436947 4.876670 4.170263 16 C 3.068068 4.151877 3.032392 3.900405 2.925850 17 C 2.710867 3.747849 2.576447 4.265007 3.513859 18 C 2.899378 4.843185 3.955370 5.361881 4.859676 19 O 3.355063 5.672408 4.842858 5.664621 5.148450 20 O 4.244824 6.262442 5.465645 5.443130 4.792947 21 O 3.439520 5.435819 4.691145 6.259075 5.905309 22 H 3.868898 4.295327 3.036934 3.772714 2.393445 23 H 3.382251 3.603950 2.154420 4.555595 3.674119 11 12 13 14 15 11 H 0.000000 12 H 2.516138 0.000000 13 H 4.304107 2.500361 0.000000 14 H 4.882390 4.295761 2.497998 0.000000 15 C 2.953172 3.067732 3.928886 4.457073 0.000000 16 C 2.627029 3.408290 3.880788 3.639159 1.488132 17 C 3.718278 3.860084 3.365027 2.540038 2.331101 18 C 4.469574 3.843415 3.075087 2.993490 2.271746 19 O 4.109683 3.422299 3.505907 4.152932 1.407019 20 O 3.071204 3.256108 4.690441 5.565901 1.199883 21 O 5.579055 4.590310 3.261724 3.164944 3.379371 22 H 2.528814 4.062780 4.796606 4.334422 2.258824 23 H 4.490452 4.827621 4.030548 2.457451 3.347698 16 17 18 19 20 16 C 0.000000 17 C 1.405971 0.000000 18 C 2.325057 1.495873 0.000000 19 O 2.357028 2.363475 1.401468 0.000000 20 O 2.500499 3.522689 3.366247 2.193467 0.000000 21 O 3.518603 2.499038 1.204036 2.205826 4.371691 22 H 1.089691 2.238693 3.360070 3.352813 2.955804 23 H 2.237602 1.091026 2.246199 3.332705 4.525115 21 22 23 21 O 0.000000 22 H 4.537010 0.000000 23 H 2.925476 2.719181 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861563 -0.669272 1.437822 2 6 0 1.372964 -1.332984 0.343352 3 6 0 2.477665 -0.711584 -0.435467 4 6 0 2.339498 0.795570 -0.589614 5 6 0 1.268221 1.382675 0.267621 6 6 0 0.844063 0.737243 1.414741 7 1 0 3.314063 1.279145 -0.301635 8 1 0 2.155569 1.052581 -1.666748 9 1 0 3.429857 -0.925828 0.128811 10 1 0 2.583009 -1.197401 -1.439522 11 1 0 1.212212 -2.413384 0.209826 12 1 0 0.330004 -1.209927 2.235747 13 1 0 0.337729 1.290376 2.220492 14 1 0 1.108338 2.467610 0.156448 15 6 0 -1.423158 -1.174546 -0.281424 16 6 0 -0.271122 -0.666790 -1.074856 17 6 0 -0.321694 0.737637 -1.032667 18 6 0 -1.524868 1.094048 -0.218431 19 8 0 -2.170961 -0.080302 0.190935 20 8 0 -1.850257 -2.245638 0.050340 21 8 0 -2.037550 2.121010 0.145174 22 1 0 0.222395 -1.284252 -1.824928 23 1 0 0.038179 1.428533 -1.796535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2713205 0.8506911 0.6519864 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 468.8640720648 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 0.008293 0.002179 0.015373 Ang= 2.02 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) = -0.491304830779E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-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 -0.000915196 -0.002537270 -0.001074564 2 6 0.002798027 -0.001655643 0.003382223 3 6 0.000517560 -0.000275096 -0.000485808 4 6 -0.000697206 -0.000342486 -0.000407505 5 6 0.000924173 0.005059198 0.011420202 6 6 -0.002044735 0.001579673 -0.000792290 7 1 -0.000245890 0.000504219 -0.000183363 8 1 0.000351442 0.000797088 0.000786870 9 1 0.001151040 -0.000603226 -0.000235956 10 1 -0.000349025 0.000007147 -0.001168164 11 1 0.000470965 -0.000495870 0.000619286 12 1 -0.000237786 -0.000060798 -0.000072262 13 1 -0.000220604 0.000024495 -0.000199627 14 1 -0.000292177 0.000505647 -0.000256487 15 6 0.000698306 0.038645675 0.008626389 16 6 -0.006460631 0.010701944 -0.003219004 17 6 0.003433559 -0.015643799 -0.014768308 18 6 0.026394232 -0.013028978 0.001942709 19 8 -0.003390091 0.000678716 0.000265507 20 8 0.007714729 -0.048534035 -0.008804200 21 8 -0.031330962 0.023735726 0.000118070 22 1 0.000584235 -0.000448072 0.002009859 23 1 0.001146031 0.001385745 0.002496422 ------------------------------------------------------------------- Cartesian Forces: Max 0.048534035 RMS 0.010318019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049458118 RMS 0.005176388 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 --- -0.08318 -0.00805 0.00561 0.01141 0.01165 Eigenvalues --- 0.01254 0.01739 0.01921 0.02137 0.02585 Eigenvalues --- 0.02840 0.03012 0.03390 0.03595 0.03705 Eigenvalues --- 0.03941 0.04089 0.04320 0.04474 0.04864 Eigenvalues --- 0.05133 0.05551 0.06143 0.06378 0.07150 Eigenvalues --- 0.09071 0.09307 0.10009 0.10386 0.10825 Eigenvalues --- 0.11229 0.11335 0.13035 0.14830 0.15277 Eigenvalues --- 0.16276 0.17706 0.19689 0.20807 0.27130 Eigenvalues --- 0.28180 0.31526 0.34222 0.36190 0.38557 Eigenvalues --- 0.39197 0.39407 0.39840 0.40083 0.40578 Eigenvalues --- 0.40895 0.41342 0.43517 0.44162 0.46517 Eigenvalues --- 0.49260 0.51071 0.52686 0.58014 0.66791 Eigenvalues --- 0.70404 0.75507 0.840251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 R17 D68 1 0.60212 0.40286 0.19097 0.17747 -0.16345 D1 D80 D11 D4 A37 1 -0.14692 0.14085 0.13998 -0.13301 -0.12434 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01441 -0.10177 0.01125 -0.08318 2 R2 -0.02229 0.08741 0.00604 -0.00805 3 R3 0.00455 0.00203 0.00133 0.00561 4 R4 0.05266 -0.01517 -0.00039 0.01141 5 R5 0.00612 0.00153 -0.00051 0.01165 6 R6 -0.00185 0.60212 -0.00057 0.01254 7 R7 0.06956 0.00319 -0.00084 0.01739 8 R8 0.01022 0.00422 -0.00059 0.01921 9 R9 0.00958 0.00033 0.00004 0.02137 10 R10 0.02934 -0.02086 -0.00051 0.02585 11 R11 0.00993 0.00721 0.00037 0.02840 12 R12 -0.01745 -0.01050 -0.00097 0.03012 13 R13 0.01741 -0.10425 -0.00070 0.03390 14 R14 0.00636 -0.00160 0.00043 0.03595 15 R15 0.07986 0.40286 0.00031 0.03705 16 R16 0.00457 0.00394 0.00019 0.03941 17 R17 0.45216 0.17747 0.00036 0.04089 18 R18 0.03322 0.00958 -0.00013 0.04320 19 R19 0.03230 -0.00207 0.00064 0.04474 20 R20 -0.08393 -0.02843 -0.00113 0.04864 21 R21 -0.04011 -0.09442 -0.00140 0.05133 22 R22 0.00481 -0.00752 0.00205 0.05551 23 R23 0.02249 0.00227 -0.00067 0.06143 24 R24 0.01673 -0.01587 0.00027 0.06378 25 R25 0.01779 0.01110 -0.00082 0.07150 26 R26 -0.09314 0.11481 -0.00080 0.09071 27 A1 -0.01065 0.01509 0.00009 0.09307 28 A2 0.00213 0.02183 -0.00073 0.10009 29 A3 0.00575 -0.03427 0.00122 0.10386 30 A4 -0.03615 0.04060 -0.00665 0.10825 31 A5 -0.00455 0.01132 0.00090 0.11229 32 A6 0.06243 -0.08249 -0.00040 0.11335 33 A7 0.00542 -0.00746 -0.00251 0.13035 34 A8 0.07263 -0.06409 0.00355 0.14830 35 A9 -0.02491 0.00829 0.00432 0.15277 36 A10 -0.03915 0.01767 -0.00184 0.16276 37 A11 0.00370 -0.01810 0.00485 0.17706 38 A12 0.01531 0.00414 0.00131 0.19689 39 A13 0.00781 -0.02024 0.00759 0.20807 40 A14 0.01717 0.00989 0.00071 0.27130 41 A15 -0.00350 0.00402 -0.00166 0.28180 42 A16 -0.02151 0.01321 -0.00421 0.31526 43 A17 0.00746 -0.02524 -0.00156 0.34222 44 A18 0.02783 0.01788 -0.00566 0.36190 45 A19 0.00483 -0.02410 0.00315 0.38557 46 A20 -0.01461 0.02415 -0.00014 0.39197 47 A21 -0.00323 -0.00888 -0.00076 0.39407 48 A22 -0.02837 0.02703 -0.00160 0.39840 49 A23 -0.00773 -0.00592 -0.00092 0.40083 50 A24 0.07241 -0.03017 -0.00155 0.40578 51 A25 -0.00729 0.02140 -0.00224 0.40895 52 A26 0.06214 -0.02072 0.00081 0.41342 53 A27 -0.01973 -0.06455 0.00132 0.43517 54 A28 -0.00892 0.01699 0.00012 0.44162 55 A29 0.00416 -0.03825 -0.00259 0.46517 56 A30 0.00214 0.02229 -0.00360 0.49260 57 A31 0.00963 0.03467 -0.00048 0.51071 58 A32 -0.04322 -0.00930 -0.00783 0.52686 59 A33 0.04423 0.00530 0.01512 0.58014 60 A34 -0.00112 0.00368 0.02230 0.66791 61 A35 0.09343 -0.02286 0.04010 0.70404 62 A36 0.02907 -0.01196 0.02876 0.75507 63 A37 0.03581 -0.12434 0.02928 0.84025 64 A38 0.02280 0.01572 0.000001000.00000 65 A39 -0.08191 0.02089 0.000001000.00000 66 A40 -0.00657 0.03114 0.000001000.00000 67 A41 -0.03826 -0.02429 0.000001000.00000 68 A42 0.13367 -0.04088 0.000001000.00000 69 A43 0.10844 -0.03407 0.000001000.00000 70 A44 0.01936 0.01351 0.000001000.00000 71 A45 -0.04463 0.05023 0.000001000.00000 72 A46 -0.08303 -0.01342 0.000001000.00000 73 A47 -0.03236 -0.00849 0.000001000.00000 74 A48 0.03309 -0.00972 0.000001000.00000 75 A49 -0.00074 0.01821 0.000001000.00000 76 A50 0.03168 -0.01251 0.000001000.00000 77 A51 -0.07427 0.00042 0.000001000.00000 78 D1 0.14786 -0.14692 0.000001000.00000 79 D2 0.02482 0.00802 0.000001000.00000 80 D3 0.03352 -0.03158 0.000001000.00000 81 D4 0.13026 -0.13301 0.000001000.00000 82 D5 0.00722 0.02193 0.000001000.00000 83 D6 0.01592 -0.01767 0.000001000.00000 84 D7 0.00001 0.02313 0.000001000.00000 85 D8 -0.01539 0.03180 0.000001000.00000 86 D9 0.01769 0.00374 0.000001000.00000 87 D10 0.00229 0.01241 0.000001000.00000 88 D11 -0.13948 0.13998 0.000001000.00000 89 D12 -0.15029 0.11320 0.000001000.00000 90 D13 -0.14444 0.10981 0.000001000.00000 91 D14 -0.01973 -0.01201 0.000001000.00000 92 D15 -0.03054 -0.03879 0.000001000.00000 93 D16 -0.02469 -0.04218 0.000001000.00000 94 D17 -0.03107 0.01403 0.000001000.00000 95 D18 -0.04188 -0.01274 0.000001000.00000 96 D19 -0.03603 -0.01614 0.000001000.00000 97 D20 -0.09413 0.02113 0.000001000.00000 98 D21 -0.02606 0.02622 0.000001000.00000 99 D22 -0.01582 0.01396 0.000001000.00000 100 D23 -0.07791 0.00215 0.000001000.00000 101 D24 -0.00984 0.00725 0.000001000.00000 102 D25 0.00040 -0.00501 0.000001000.00000 103 D26 -0.09173 0.01923 0.000001000.00000 104 D27 -0.02366 0.02432 0.000001000.00000 105 D28 -0.01342 0.01206 0.000001000.00000 106 D29 0.00423 -0.01385 0.000001000.00000 107 D30 0.00175 -0.05334 0.000001000.00000 108 D31 0.01769 -0.06845 0.000001000.00000 109 D32 0.01830 0.01161 0.000001000.00000 110 D33 0.01581 -0.02789 0.000001000.00000 111 D34 0.03175 -0.04299 0.000001000.00000 112 D35 0.00844 0.01300 0.000001000.00000 113 D36 0.00595 -0.02649 0.000001000.00000 114 D37 0.02189 -0.04160 0.000001000.00000 115 D38 0.12883 -0.10601 0.000001000.00000 116 D39 0.00279 0.02042 0.000001000.00000 117 D40 0.01572 -0.06783 0.000001000.00000 118 D41 0.12960 -0.06595 0.000001000.00000 119 D42 0.00356 0.06048 0.000001000.00000 120 D43 0.01648 -0.02777 0.000001000.00000 121 D44 0.13856 -0.05472 0.000001000.00000 122 D45 0.01252 0.07172 0.000001000.00000 123 D46 0.02545 -0.01653 0.000001000.00000 124 D47 -0.06734 0.01804 0.000001000.00000 125 D48 -0.04927 -0.02844 0.000001000.00000 126 D49 -0.04555 -0.00749 0.000001000.00000 127 D50 -0.14701 0.10957 0.000001000.00000 128 D51 -0.13162 0.10752 0.000001000.00000 129 D52 -0.01536 -0.01652 0.000001000.00000 130 D53 0.00003 -0.01857 0.000001000.00000 131 D54 -0.02863 0.06704 0.000001000.00000 132 D55 -0.01324 0.06499 0.000001000.00000 133 D56 0.00153 0.02035 0.000001000.00000 134 D57 0.06397 0.01067 0.000001000.00000 135 D58 0.01679 -0.01487 0.000001000.00000 136 D59 0.00596 0.00212 0.000001000.00000 137 D60 0.06840 -0.00756 0.000001000.00000 138 D61 0.02122 -0.03310 0.000001000.00000 139 D62 0.00368 0.00019 0.000001000.00000 140 D63 0.06612 -0.00949 0.000001000.00000 141 D64 0.01894 -0.03503 0.000001000.00000 142 D65 0.15180 -0.04734 0.000001000.00000 143 D66 0.10400 -0.00518 0.000001000.00000 144 D67 0.03112 0.01242 0.000001000.00000 145 D68 0.19320 -0.16345 0.000001000.00000 146 D69 0.11761 0.03511 0.000001000.00000 147 D70 0.04473 0.05271 0.000001000.00000 148 D71 0.20681 -0.12316 0.000001000.00000 149 D72 -0.04241 -0.02571 0.000001000.00000 150 D73 -0.05226 -0.05601 0.000001000.00000 151 D74 0.00840 -0.02033 0.000001000.00000 152 D75 -0.13391 0.02979 0.000001000.00000 153 D76 0.10027 -0.06225 0.000001000.00000 154 D77 0.13383 -0.04442 0.000001000.00000 155 D78 -0.00849 0.00570 0.000001000.00000 156 D79 0.22569 -0.08633 0.000001000.00000 157 D80 -0.05991 0.14085 0.000001000.00000 158 D81 -0.20223 0.19097 0.000001000.00000 159 D82 0.03195 0.09893 0.000001000.00000 160 D83 -0.03492 0.01614 0.000001000.00000 161 D84 -0.02942 0.01568 0.000001000.00000 162 D85 -0.01749 -0.02215 0.000001000.00000 163 D86 -0.01199 -0.02261 0.000001000.00000 164 D87 -0.22086 0.08401 0.000001000.00000 165 D88 -0.21536 0.08355 0.000001000.00000 166 D89 -0.14132 0.01873 0.000001000.00000 167 D90 0.09216 -0.09445 0.000001000.00000 168 D91 0.03777 0.02969 0.000001000.00000 169 D92 0.03351 0.03003 0.000001000.00000 RFO step: Lambda0=1.493464001D-03 Lambda=-1.36726143D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.826 Iteration 1 RMS(Cart)= 0.04713424 RMS(Int)= 0.00200435 Iteration 2 RMS(Cart)= 0.00200030 RMS(Int)= 0.00086171 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00086170 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60475 0.00247 0.00000 0.02145 0.02201 2.62675 R2 2.65849 0.00387 0.00000 -0.00423 -0.00377 2.65472 R3 2.08003 0.00017 0.00000 -0.00029 -0.00029 2.07974 R4 2.81123 -0.00014 0.00000 0.00299 0.00343 2.81465 R5 2.07950 0.00044 0.00000 0.00025 0.00025 2.07975 R6 4.29186 0.00343 0.00000 -0.11584 -0.11695 4.17491 R7 2.87485 0.00037 0.00000 0.01097 0.01178 2.88662 R8 2.13043 0.00026 0.00000 0.00206 0.00206 2.13250 R9 2.11720 0.00041 0.00000 -0.00001 -0.00001 2.11719 R10 2.82018 -0.00034 0.00000 -0.00663 -0.00804 2.81214 R11 2.12672 0.00004 0.00000 0.00223 0.00223 2.12895 R12 2.12130 0.00067 0.00000 -0.00626 -0.00588 2.11541 R13 2.61328 0.00134 0.00000 0.01662 0.01651 2.62979 R14 2.08299 0.00060 0.00000 -0.00089 -0.00089 2.08211 R15 4.06825 0.00766 0.00000 0.00610 0.00705 4.07530 R16 2.08004 0.00017 0.00000 -0.00046 -0.00046 2.07958 R17 4.07126 0.00113 0.00000 0.18043 0.18122 4.25248 R18 2.81216 0.00011 0.00000 -0.00560 -0.00558 2.80658 R19 2.65888 0.00840 0.00000 0.01638 0.01628 2.67516 R20 2.26745 0.04946 0.00000 0.10558 0.10558 2.37303 R21 2.65690 -0.00611 0.00000 -0.02263 -0.02376 2.63314 R22 2.05922 0.00019 0.00000 0.00512 0.00512 2.06434 R23 2.82679 0.00108 0.00000 -0.00414 -0.00408 2.82271 R24 2.06174 0.00180 0.00000 0.00450 0.00349 2.06523 R25 2.64839 0.00629 0.00000 0.01708 0.01700 2.66539 R26 2.27530 0.03910 0.00000 0.04122 0.04122 2.31652 A1 2.06349 -0.00086 0.00000 -0.00358 -0.00387 2.05962 A2 2.11562 0.00052 0.00000 -0.00339 -0.00328 2.11234 A3 2.09090 0.00037 0.00000 0.00678 0.00698 2.09788 A4 2.08297 0.00070 0.00000 -0.00956 -0.01015 2.07283 A5 2.11169 0.00046 0.00000 0.00327 0.00384 2.11553 A6 1.65691 -0.00048 0.00000 0.04301 0.04422 1.70112 A7 2.04324 -0.00100 0.00000 0.00741 0.00760 2.05084 A8 1.65903 -0.00026 0.00000 0.00927 0.00806 1.66709 A9 1.67747 0.00027 0.00000 -0.05663 -0.05691 1.62056 A10 1.98169 0.00016 0.00000 -0.00194 -0.00268 1.97901 A11 1.86061 -0.00002 0.00000 0.00173 0.00243 1.86304 A12 1.93678 -0.00048 0.00000 0.00644 0.00614 1.94292 A13 1.89198 0.00043 0.00000 -0.00441 -0.00492 1.88706 A14 1.92551 -0.00006 0.00000 0.00703 0.00794 1.93345 A15 1.86162 -0.00002 0.00000 -0.01001 -0.01011 1.85151 A16 1.97876 0.00065 0.00000 0.00000 -0.00185 1.97690 A17 1.89770 0.00060 0.00000 -0.00928 -0.01010 1.88760 A18 1.91658 -0.00112 0.00000 0.01775 0.02126 1.93783 A19 1.88136 -0.00062 0.00000 -0.00657 -0.00489 1.87647 A20 1.92142 0.00037 0.00000 -0.00589 -0.00804 1.91339 A21 1.86403 0.00012 0.00000 0.00363 0.00315 1.86718 A22 2.10952 0.00073 0.00000 -0.01649 -0.01712 2.09240 A23 2.01906 -0.00045 0.00000 0.00492 0.00539 2.02445 A24 1.63617 -0.00072 0.00000 0.03064 0.02937 1.66554 A25 2.09273 0.00016 0.00000 0.01327 0.01351 2.10624 A26 1.70586 -0.00110 0.00000 0.00227 0.00313 1.70899 A27 1.69801 0.00069 0.00000 -0.03814 -0.03755 1.66046 A28 2.06738 -0.00060 0.00000 -0.00801 -0.00891 2.05847 A29 2.08993 0.00035 0.00000 0.00850 0.00901 2.09894 A30 2.11038 0.00026 0.00000 -0.00111 -0.00065 2.10973 A31 1.83257 0.00083 0.00000 -0.05365 -0.05584 1.77673 A32 1.90190 -0.00293 0.00000 -0.00744 -0.00766 1.89424 A33 2.38555 -0.00609 0.00000 -0.06738 -0.06727 2.31828 A34 1.99569 0.00902 0.00000 0.07479 0.07489 2.07058 A35 1.69853 -0.00161 0.00000 0.00191 0.00243 1.70096 A36 1.87581 0.00122 0.00000 -0.00040 -0.00091 1.87490 A37 1.50651 -0.00087 0.00000 0.03232 0.03241 1.53893 A38 1.87233 0.00299 0.00000 0.01014 0.01025 1.88258 A39 2.12266 -0.00184 0.00000 -0.01216 -0.01254 2.11012 A40 2.21801 -0.00082 0.00000 -0.01330 -0.01377 2.20423 A41 1.86592 0.00008 0.00000 0.01156 0.01156 1.87748 A42 1.76589 -0.00102 0.00000 0.00742 0.00743 1.77332 A43 1.56033 -0.00092 0.00000 -0.00127 -0.00113 1.55920 A44 1.85799 0.00333 0.00000 0.00662 0.00663 1.86462 A45 2.21390 -0.00097 0.00000 -0.01678 -0.01799 2.19591 A46 2.08924 -0.00155 0.00000 0.00122 0.00219 2.09143 A47 1.90726 -0.00302 0.00000 -0.00607 -0.00631 1.90095 A48 2.36042 -0.00300 0.00000 -0.01655 -0.01655 2.34387 A49 2.01551 0.00602 0.00000 0.02265 0.02265 2.03816 A50 1.88451 -0.00037 0.00000 -0.00473 -0.00519 1.87932 A51 1.74315 0.00065 0.00000 0.02724 0.02455 1.76769 D1 0.56467 -0.00080 0.00000 0.04835 0.04748 0.61215 D2 -2.90494 -0.00045 0.00000 0.05364 0.05337 -2.85156 D3 -1.15669 -0.00034 0.00000 0.01422 0.01445 -1.14225 D4 -2.75096 -0.00055 0.00000 0.04778 0.04706 -2.70389 D5 0.06262 -0.00021 0.00000 0.05308 0.05296 0.11558 D6 1.81086 -0.00009 0.00000 0.01365 0.01403 1.82490 D7 0.06377 -0.00004 0.00000 -0.02418 -0.02450 0.03927 D8 3.01888 -0.00001 0.00000 -0.02797 -0.02782 2.99106 D9 -2.90633 -0.00030 0.00000 -0.02259 -0.02304 -2.92938 D10 0.04878 -0.00027 0.00000 -0.02639 -0.02637 0.02241 D11 -0.67068 0.00043 0.00000 0.00968 0.01069 -0.66000 D12 1.41137 0.00105 0.00000 0.00424 0.00465 1.41602 D13 -2.85128 0.00077 0.00000 -0.00335 -0.00282 -2.85410 D14 2.78626 -0.00016 0.00000 0.00520 0.00555 2.79180 D15 -1.41488 0.00046 0.00000 -0.00024 -0.00049 -1.41537 D16 0.60566 0.00019 0.00000 -0.00783 -0.00796 0.59770 D17 1.04945 -0.00015 0.00000 0.06332 0.06471 1.11416 D18 3.13150 0.00047 0.00000 0.05788 0.05867 -3.09301 D19 -1.13115 0.00019 0.00000 0.05029 0.05121 -1.07994 D20 -0.97169 -0.00244 0.00000 -0.03051 -0.03010 -1.00179 D21 0.96132 0.00049 0.00000 -0.01893 -0.01833 0.94300 D22 -3.09098 -0.00048 0.00000 -0.02185 -0.02147 -3.11245 D23 -3.06777 -0.00303 0.00000 -0.02876 -0.02870 -3.09646 D24 -1.13475 -0.00011 0.00000 -0.01718 -0.01692 -1.15168 D25 1.09613 -0.00108 0.00000 -0.02010 -0.02007 1.07606 D26 1.15655 -0.00201 0.00000 -0.02897 -0.02918 1.12737 D27 3.08956 0.00091 0.00000 -0.01740 -0.01741 3.07216 D28 -0.96274 -0.00006 0.00000 -0.02031 -0.02055 -0.98329 D29 0.18011 0.00021 0.00000 -0.08072 -0.08087 0.09924 D30 2.27229 0.00026 0.00000 -0.09546 -0.09508 2.17721 D31 -1.97717 0.00011 0.00000 -0.08649 -0.08525 -2.06243 D32 -1.88392 -0.00016 0.00000 -0.07873 -0.07899 -1.96291 D33 0.20826 -0.00011 0.00000 -0.09347 -0.09319 0.11506 D34 2.24197 -0.00026 0.00000 -0.08450 -0.08337 2.15861 D35 2.36675 -0.00036 0.00000 -0.06805 -0.06837 2.29838 D36 -1.82425 -0.00031 0.00000 -0.08278 -0.08257 -1.90683 D37 0.20946 -0.00046 0.00000 -0.07381 -0.07275 0.13672 D38 0.41157 -0.00061 0.00000 0.11091 0.11037 0.52195 D39 -3.10108 0.00066 0.00000 0.11890 0.11862 -2.98246 D40 -1.35685 0.00100 0.00000 0.09223 0.09211 -1.26473 D41 -1.68990 -0.00133 0.00000 0.12711 0.12747 -1.56243 D42 1.08064 -0.00006 0.00000 0.13509 0.13571 1.21635 D43 2.82487 0.00028 0.00000 0.10843 0.10921 2.93408 D44 2.56621 -0.00132 0.00000 0.12966 0.13072 2.69692 D45 -0.94644 -0.00005 0.00000 0.13764 0.13896 -0.80748 D46 0.79779 0.00029 0.00000 0.11098 0.11246 0.91024 D47 1.77078 -0.00086 0.00000 -0.09856 -0.09598 1.67480 D48 -0.41969 -0.00116 0.00000 -0.10696 -0.10297 -0.52267 D49 -2.45762 -0.00068 0.00000 -0.09812 -0.09476 -2.55238 D50 -0.56537 0.00097 0.00000 -0.05832 -0.05715 -0.62253 D51 2.76497 0.00093 0.00000 -0.05553 -0.05487 2.71010 D52 2.96274 -0.00023 0.00000 -0.06453 -0.06367 2.89907 D53 0.00990 -0.00027 0.00000 -0.06174 -0.06139 -0.05149 D54 1.16412 -0.00041 0.00000 -0.02434 -0.02459 1.13953 D55 -1.78872 -0.00045 0.00000 -0.02155 -0.02231 -1.81103 D56 1.07400 -0.00088 0.00000 -0.01748 -0.01753 1.05648 D57 3.01507 0.00239 0.00000 -0.00342 -0.00323 3.01184 D58 -1.17018 0.00049 0.00000 -0.00170 -0.00046 -1.17064 D59 -1.05276 -0.00130 0.00000 -0.00714 -0.00672 -1.05948 D60 0.88831 0.00197 0.00000 0.00692 0.00758 0.89588 D61 2.98625 0.00007 0.00000 0.00864 0.01035 2.99659 D62 3.10736 -0.00137 0.00000 -0.01232 -0.01272 3.09465 D63 -1.23476 0.00190 0.00000 0.00174 0.00158 -1.23318 D64 0.86318 0.00000 0.00000 0.00346 0.00435 0.86753 D65 -0.55828 0.00014 0.00000 0.12314 0.12246 -0.43582 D66 1.96680 0.00129 0.00000 0.02328 0.02317 1.98998 D67 0.03093 -0.00018 0.00000 0.02038 0.02054 0.05147 D68 -2.74257 -0.00097 0.00000 0.06106 0.06107 -2.68150 D69 -1.16356 0.00067 0.00000 0.02638 0.02623 -1.13733 D70 -3.09944 -0.00079 0.00000 0.02349 0.02360 -3.07584 D71 0.41025 -0.00159 0.00000 0.06417 0.06413 0.47437 D72 -0.03871 0.00029 0.00000 -0.03590 -0.03574 -0.07444 D73 3.09443 0.00067 0.00000 -0.03913 -0.03922 3.05521 D74 0.05484 0.00038 0.00000 0.01232 0.01195 0.06679 D75 -1.82176 0.00012 0.00000 -0.00341 -0.00402 -1.82579 D76 1.84145 -0.00124 0.00000 0.01228 0.01132 1.85277 D77 1.86572 0.00026 0.00000 0.01836 0.01844 1.88415 D78 -0.01089 0.00000 0.00000 0.00263 0.00247 -0.00842 D79 -2.63086 -0.00136 0.00000 0.01832 0.01781 -2.61305 D80 -1.67011 0.00090 0.00000 -0.02445 -0.02409 -1.69420 D81 2.73647 0.00064 0.00000 -0.04018 -0.04007 2.69641 D82 0.11651 -0.00072 0.00000 -0.02449 -0.02472 0.09178 D83 -1.95968 -0.00068 0.00000 -0.04288 -0.04292 -2.00260 D84 1.18309 -0.00060 0.00000 -0.06780 -0.06767 1.11542 D85 -0.01256 0.00011 0.00000 -0.02513 -0.02498 -0.03754 D86 3.13022 0.00018 0.00000 -0.05005 -0.04974 3.08048 D87 2.65208 0.00141 0.00000 -0.04609 -0.04657 2.60551 D88 -0.48833 0.00149 0.00000 -0.07101 -0.07133 -0.55966 D89 -1.16571 0.00011 0.00000 -0.06512 -0.06597 -1.23168 D90 2.55846 -0.00269 0.00000 -0.04796 -0.04885 2.50961 D91 0.03197 -0.00026 0.00000 0.03779 0.03754 0.06951 D92 -3.11054 -0.00032 0.00000 0.05721 0.05736 -3.05318 Item Value Threshold Converged? Maximum Force 0.049458 0.000450 NO RMS Force 0.005176 0.000300 NO Maximum Displacement 0.208457 0.001800 NO RMS Displacement 0.047339 0.001200 NO Predicted change in Energy=-8.152073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579220 1.142316 0.471297 2 6 0 -0.288169 1.127545 -0.043600 3 6 0 0.630240 2.251066 0.292090 4 6 0 -0.066136 3.609776 0.340374 5 6 0 -1.542330 3.519959 0.175192 6 6 0 -2.220703 2.384613 0.608107 7 1 0 0.134770 4.071515 1.348163 8 1 0 0.356615 4.305380 -0.428091 9 1 0 1.048001 2.034145 1.317693 10 1 0 1.509574 2.279556 -0.401586 11 1 0 0.162884 0.199175 -0.425581 12 1 0 -2.145121 0.208743 0.610599 13 1 0 -3.287057 2.431605 0.875898 14 1 0 -2.072924 4.476972 0.046480 15 6 0 -1.753266 0.789731 -2.426408 16 6 0 -0.779513 1.853502 -2.071514 17 6 0 -1.483884 3.047173 -1.928087 18 6 0 -2.918651 2.739001 -2.206746 19 8 0 -3.033941 1.378160 -2.559211 20 8 0 -1.639019 -0.448671 -2.600274 21 8 0 -3.956681 3.390087 -2.170918 22 1 0 0.278174 1.753368 -2.325709 23 1 0 -1.093834 4.048058 -2.129237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390018 0.000000 3 C 2.478538 1.489450 0.000000 4 C 2.897399 2.521548 1.527535 0.000000 5 C 2.396294 2.710062 2.518694 1.488120 0.000000 6 C 1.404820 2.395753 2.871511 2.492963 1.391623 7 H 3.505262 3.283724 2.162132 1.126590 2.119609 8 H 3.815930 3.265304 2.194023 1.119429 2.141689 9 H 2.900696 2.111965 1.128468 2.163115 3.197306 10 H 3.405273 2.164985 1.120369 2.191541 3.344457 11 H 2.174588 1.100558 2.223450 3.503047 3.781044 12 H 1.100550 2.172659 3.460514 3.995276 3.393684 13 H 2.177768 3.396967 3.964674 3.471196 2.172458 14 H 3.397667 3.796331 3.510282 2.205811 1.101803 15 C 2.924261 2.817516 3.899593 4.295829 3.777163 16 C 2.758841 2.209268 2.780663 3.067672 2.899424 17 C 3.065063 2.943806 3.167411 2.733578 2.156554 18 C 3.393434 3.767682 4.367710 3.922105 2.859682 19 O 3.369839 3.732341 4.724204 4.711217 3.780101 20 O 3.459677 3.293301 4.561128 5.252844 4.843819 21 O 4.205484 4.806513 5.329505 4.635860 3.369005 22 H 3.412702 2.433191 2.687848 3.266925 3.562244 23 H 3.929594 3.678094 3.473391 2.710579 2.406332 6 7 8 9 10 6 C 0.000000 7 H 2.990247 0.000000 8 H 3.377221 1.805266 0.000000 9 H 3.363149 2.232889 2.946911 0.000000 10 H 3.865939 2.857066 2.331089 1.796997 0.000000 11 H 3.395017 4.259340 4.110773 2.681334 2.478332 12 H 2.177184 4.545648 4.911211 3.745411 4.320831 13 H 1.100468 3.823773 4.299740 4.375601 4.966160 14 H 2.171458 2.594742 2.481395 4.162158 4.226546 15 C 3.459830 5.346230 4.561212 4.838797 4.118932 16 C 3.088604 4.177282 3.162804 3.854759 2.865326 17 C 2.722897 3.795146 2.687101 4.239311 3.446771 18 C 2.921664 4.871997 4.042836 5.352833 4.804046 19 O 3.421433 5.706353 4.960460 5.667711 5.109930 20 O 4.319671 6.258480 5.594813 5.360496 4.710742 21 O 3.427474 5.439509 4.741280 6.249467 5.851817 22 H 3.905142 4.346459 3.181175 3.734414 2.344241 23 H 3.395576 3.688134 2.250315 4.530412 3.590280 11 12 13 14 15 11 H 0.000000 12 H 2.529951 0.000000 13 H 4.310416 2.513070 0.000000 14 H 4.849869 4.305953 2.519044 0.000000 15 C 2.832613 3.116811 3.994182 4.451191 0.000000 16 C 2.516745 3.429847 3.912700 3.611289 1.485178 17 C 3.616692 3.865081 3.390087 2.508029 2.327431 18 C 4.372542 3.864970 3.119761 2.968640 2.281672 19 O 4.020208 3.493599 3.601914 4.161228 1.415633 20 O 2.897559 3.316330 4.805808 5.608524 1.255755 21 O 5.495356 4.597776 3.263460 3.105917 3.417918 22 H 2.457497 4.108544 4.839541 4.309636 2.250663 23 H 4.392686 4.832417 4.056351 2.424114 3.337642 16 17 18 19 20 16 C 0.000000 17 C 1.393399 0.000000 18 C 2.319118 1.493712 0.000000 19 O 2.355047 2.363598 1.410465 0.000000 20 O 2.513631 3.563261 3.457394 2.298871 0.000000 21 O 3.530634 2.508243 1.225848 2.247236 4.504660 22 H 1.092402 2.221910 3.347434 3.341468 2.932574 23 H 2.217703 1.092873 2.247130 3.328250 4.554083 21 22 23 21 O 0.000000 22 H 4.542775 0.000000 23 H 2.937781 2.680785 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850769 -0.631969 1.461210 2 6 0 1.286283 -1.338042 0.345889 3 6 0 2.416872 -0.789094 -0.453414 4 6 0 2.385516 0.732642 -0.582637 5 6 0 1.310615 1.369256 0.225951 6 6 0 0.886407 0.771422 1.408853 7 1 0 3.370794 1.136494 -0.214759 8 1 0 2.284341 1.042867 -1.653453 9 1 0 3.365734 -1.076069 0.085795 10 1 0 2.474908 -1.272554 -1.462436 11 1 0 1.038580 -2.401963 0.211938 12 1 0 0.339450 -1.142165 2.291548 13 1 0 0.421817 1.368173 2.208275 14 1 0 1.145051 2.443978 0.048378 15 6 0 -1.460593 -1.152263 -0.252908 16 6 0 -0.297554 -0.680256 -1.046823 17 6 0 -0.310069 0.713048 -1.036388 18 6 0 -1.501147 1.128991 -0.236701 19 8 0 -2.202852 -0.024231 0.172077 20 8 0 -1.854343 -2.294970 0.087834 21 8 0 -1.950818 2.208450 0.131087 22 1 0 0.156885 -1.317121 -1.809207 23 1 0 0.063951 1.361954 -1.832254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2417989 0.8574238 0.6478430 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.6508727058 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.008806 -0.001500 0.012069 Ang= 1.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.469348815076E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-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 0.000266833 0.001883453 -0.001330106 2 6 -0.000871370 0.001446024 0.000781998 3 6 -0.000236284 0.001544529 0.001101344 4 6 0.001331253 -0.003508257 0.000390664 5 6 -0.002758687 0.000506968 0.004744036 6 6 0.001874584 -0.001322550 -0.003072960 7 1 -0.000044547 0.000975880 -0.000711472 8 1 0.002119107 -0.000071911 -0.000819207 9 1 0.000415500 -0.000456859 -0.000717643 10 1 -0.001401492 0.000390673 -0.001757463 11 1 0.000820109 -0.001633399 0.003452864 12 1 -0.000116627 0.000244471 -0.000336316 13 1 0.000081756 -0.000250331 -0.000341652 14 1 -0.001144974 0.000295430 0.002142917 15 6 0.003143903 -0.058022600 -0.008097846 16 6 0.005785555 -0.007497638 -0.002148625 17 6 -0.005917840 0.005671839 -0.007005431 18 6 -0.008379337 0.006094926 0.003024722 19 8 0.006691251 -0.009397995 0.002417800 20 8 -0.012891277 0.070686897 0.007306118 21 8 0.010592303 -0.008319474 -0.002802003 22 1 0.000518497 -0.000757478 0.001358914 23 1 0.000121783 0.001497402 0.002419347 ------------------------------------------------------------------- Cartesian Forces: Max 0.070686897 RMS 0.011690785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071894476 RMS 0.005860491 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 --- -0.08469 -0.01452 0.00776 0.01149 0.01166 Eigenvalues --- 0.01270 0.01748 0.01935 0.02139 0.02592 Eigenvalues --- 0.02844 0.03009 0.03393 0.03602 0.03707 Eigenvalues --- 0.03942 0.04095 0.04327 0.04480 0.04866 Eigenvalues --- 0.05172 0.05602 0.06160 0.06390 0.07182 Eigenvalues --- 0.09068 0.09307 0.10011 0.10433 0.11053 Eigenvalues --- 0.11231 0.11326 0.13052 0.14903 0.15269 Eigenvalues --- 0.16292 0.17837 0.19699 0.20884 0.27168 Eigenvalues --- 0.28198 0.31600 0.34322 0.36347 0.38580 Eigenvalues --- 0.39197 0.39409 0.39845 0.40082 0.40600 Eigenvalues --- 0.40916 0.41342 0.43527 0.44171 0.46510 Eigenvalues --- 0.49309 0.51082 0.52895 0.58308 0.67134 Eigenvalues --- 0.72511 0.80787 0.845781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 D68 R17 1 0.60868 0.39960 0.19107 -0.16606 0.15929 D1 D80 D4 D11 A37 1 -0.14683 0.14070 -0.13393 0.13187 -0.12824 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01971 -0.10325 0.00089 -0.08469 2 R2 -0.02370 0.08725 0.00496 -0.01452 3 R3 0.00307 0.00217 -0.00212 0.00776 4 R4 0.05373 -0.01618 0.00031 0.01149 5 R5 0.00484 0.00129 -0.00078 0.01166 6 R6 -0.03400 0.60868 0.00074 0.01270 7 R7 0.07067 0.00279 -0.00151 0.01748 8 R8 0.00775 0.00438 -0.00172 0.01935 9 R9 0.00738 0.00039 -0.00004 0.02139 10 R10 0.02704 -0.02142 -0.00153 0.02592 11 R11 0.00757 0.00705 0.00019 0.02844 12 R12 -0.01619 -0.01183 -0.00099 0.03009 13 R13 0.02068 -0.10269 -0.00086 0.03393 14 R14 0.00494 -0.00147 -0.00042 0.03602 15 R15 0.04966 0.39960 0.00037 0.03707 16 R16 0.00308 0.00402 -0.00070 0.03942 17 R17 0.42653 0.15929 0.00100 0.04095 18 R18 0.02931 0.00778 -0.00033 0.04327 19 R19 0.03358 0.00325 -0.00032 0.04480 20 R20 -0.07144 -0.00315 -0.00084 0.04866 21 R21 -0.04314 -0.09690 0.00156 0.05172 22 R22 0.00431 -0.00769 -0.00194 0.05602 23 R23 0.01793 0.00238 0.00027 0.06160 24 R24 0.01342 -0.01438 -0.00074 0.06390 25 R25 0.01868 0.01200 0.00053 0.07182 26 R26 -0.08309 0.11990 -0.00057 0.09068 27 A1 -0.01117 0.01528 -0.00024 0.09307 28 A2 0.00186 0.02172 -0.00056 0.10011 29 A3 0.00722 -0.03447 -0.00211 0.10433 30 A4 -0.03926 0.04359 0.00446 0.11053 31 A5 -0.00439 0.01025 0.00041 0.11231 32 A6 0.06386 -0.08664 0.00040 0.11326 33 A7 0.00874 -0.01027 0.00158 0.13052 34 A8 0.06958 -0.06301 -0.00450 0.14903 35 A9 -0.02159 0.01082 -0.00222 0.15269 36 A10 -0.03730 0.01735 0.00075 0.16292 37 A11 0.00506 -0.01884 -0.00505 0.17837 38 A12 0.01314 0.00512 -0.00003 0.19699 39 A13 0.00618 -0.01818 -0.00128 0.20884 40 A14 0.01787 0.00765 -0.00074 0.27168 41 A15 -0.00350 0.00400 -0.00060 0.28198 42 A16 -0.02411 0.01548 0.00182 0.31600 43 A17 0.00604 -0.02370 -0.00024 0.34322 44 A18 0.03324 0.01413 0.00490 0.36347 45 A19 0.00620 -0.02387 -0.00040 0.38580 46 A20 -0.01658 0.02146 0.00026 0.39197 47 A21 -0.00426 -0.00698 0.00012 0.39409 48 A22 -0.03318 0.03169 -0.00060 0.39845 49 A23 -0.00473 -0.00918 -0.00115 0.40082 50 A24 0.07176 -0.03192 0.00149 0.40600 51 A25 -0.00523 0.01850 0.00204 0.40916 52 A26 0.05991 -0.02091 0.00071 0.41342 53 A27 -0.01464 -0.06019 -0.00040 0.43527 54 A28 -0.01085 0.01922 0.00280 0.44171 55 A29 0.00637 -0.03961 0.00056 0.46510 56 A30 0.00273 0.02105 0.00072 0.49309 57 A31 -0.00442 0.04025 -0.00191 0.51082 58 A32 -0.04662 -0.01114 0.00910 0.52895 59 A33 0.03919 -0.00028 -0.00820 0.58308 60 A34 0.00737 0.01098 -0.00711 0.67134 61 A35 0.10225 -0.02453 0.02035 0.72511 62 A36 0.02618 -0.01051 -0.06570 0.80787 63 A37 0.03708 -0.12824 -0.02631 0.84578 64 A38 0.02538 0.01762 0.000001000.00000 65 A39 -0.09177 0.02373 0.000001000.00000 66 A40 -0.00906 0.03489 0.000001000.00000 67 A41 -0.03097 -0.02399 0.000001000.00000 68 A42 0.13809 -0.04094 0.000001000.00000 69 A43 0.10316 -0.03328 0.000001000.00000 70 A44 0.01975 0.01412 0.000001000.00000 71 A45 -0.05123 0.05073 0.000001000.00000 72 A46 -0.08424 -0.01338 0.000001000.00000 73 A47 -0.03405 -0.00937 0.000001000.00000 74 A48 0.02734 -0.01131 0.000001000.00000 75 A49 0.00689 0.02070 0.000001000.00000 76 A50 0.03178 -0.01331 0.000001000.00000 77 A51 -0.06998 -0.00002 0.000001000.00000 78 D1 0.14414 -0.14683 0.000001000.00000 79 D2 0.02151 0.00629 0.000001000.00000 80 D3 0.03512 -0.03321 0.000001000.00000 81 D4 0.13129 -0.13393 0.000001000.00000 82 D5 0.00866 0.01918 0.000001000.00000 83 D6 0.02227 -0.02031 0.000001000.00000 84 D7 -0.00334 0.02644 0.000001000.00000 85 D8 -0.01325 0.03284 0.000001000.00000 86 D9 0.00994 0.00787 0.000001000.00000 87 D10 0.00002 0.01427 0.000001000.00000 88 D11 -0.12947 0.13187 0.000001000.00000 89 D12 -0.14024 0.10707 0.000001000.00000 90 D13 -0.13470 0.10367 0.000001000.00000 91 D14 -0.00937 -0.01890 0.000001000.00000 92 D15 -0.02014 -0.04370 0.000001000.00000 93 D16 -0.01460 -0.04710 0.000001000.00000 94 D17 -0.02331 0.00400 0.000001000.00000 95 D18 -0.03407 -0.02080 0.000001000.00000 96 D19 -0.02853 -0.02420 0.000001000.00000 97 D20 -0.09771 0.01960 0.000001000.00000 98 D21 -0.02365 0.02634 0.000001000.00000 99 D22 -0.01425 0.01378 0.000001000.00000 100 D23 -0.08381 0.00417 0.000001000.00000 101 D24 -0.00976 0.01091 0.000001000.00000 102 D25 -0.00036 -0.00165 0.000001000.00000 103 D26 -0.09721 0.01986 0.000001000.00000 104 D27 -0.02315 0.02660 0.000001000.00000 105 D28 -0.01375 0.01405 0.000001000.00000 106 D29 -0.00302 -0.00554 0.000001000.00000 107 D30 -0.00600 -0.04185 0.000001000.00000 108 D31 0.01124 -0.05652 0.000001000.00000 109 D32 0.00904 0.01956 0.000001000.00000 110 D33 0.00606 -0.01674 0.000001000.00000 111 D34 0.02330 -0.03142 0.000001000.00000 112 D35 -0.00013 0.02112 0.000001000.00000 113 D36 -0.00311 -0.01519 0.000001000.00000 114 D37 0.01413 -0.02986 0.000001000.00000 115 D38 0.13220 -0.11228 0.000001000.00000 116 D39 0.00640 0.01010 0.000001000.00000 117 D40 0.02552 -0.07535 0.000001000.00000 118 D41 0.13510 -0.07609 0.000001000.00000 119 D42 0.00929 0.04629 0.000001000.00000 120 D43 0.02841 -0.03916 0.000001000.00000 121 D44 0.14543 -0.06595 0.000001000.00000 122 D45 0.01962 0.05643 0.000001000.00000 123 D46 0.03874 -0.02902 0.000001000.00000 124 D47 -0.07005 0.02583 0.000001000.00000 125 D48 -0.05068 -0.02003 0.000001000.00000 126 D49 -0.04710 0.00089 0.000001000.00000 127 D50 -0.14414 0.10820 0.000001000.00000 128 D51 -0.13457 0.10867 0.000001000.00000 129 D52 -0.01209 -0.01439 0.000001000.00000 130 D53 -0.00252 -0.01392 0.000001000.00000 131 D54 -0.03111 0.06572 0.000001000.00000 132 D55 -0.02154 0.06619 0.000001000.00000 133 D56 0.00298 0.02261 0.000001000.00000 134 D57 0.07264 0.01245 0.000001000.00000 135 D58 0.02477 -0.01335 0.000001000.00000 136 D59 0.00958 0.00114 0.000001000.00000 137 D60 0.07924 -0.00902 0.000001000.00000 138 D61 0.03137 -0.03482 0.000001000.00000 139 D62 0.00662 -0.00059 0.000001000.00000 140 D63 0.07628 -0.01075 0.000001000.00000 141 D64 0.02841 -0.03655 0.000001000.00000 142 D65 0.15893 -0.05824 0.000001000.00000 143 D66 0.10960 -0.00415 0.000001000.00000 144 D67 0.03405 0.01229 0.000001000.00000 145 D68 0.20072 -0.16606 0.000001000.00000 146 D69 0.11493 0.03385 0.000001000.00000 147 D70 0.03938 0.05029 0.000001000.00000 148 D71 0.20606 -0.12807 0.000001000.00000 149 D72 -0.04617 -0.02306 0.000001000.00000 150 D73 -0.05024 -0.05488 0.000001000.00000 151 D74 0.00579 -0.02145 0.000001000.00000 152 D75 -0.14591 0.02892 0.000001000.00000 153 D76 0.09266 -0.06044 0.000001000.00000 154 D77 0.14196 -0.04626 0.000001000.00000 155 D78 -0.00975 0.00410 0.000001000.00000 156 D79 0.22883 -0.08526 0.000001000.00000 157 D80 -0.06028 0.14070 0.000001000.00000 158 D81 -0.21198 0.19107 0.000001000.00000 159 D82 0.02659 0.10170 0.000001000.00000 160 D83 -0.04841 0.01918 0.000001000.00000 161 D84 -0.03848 0.01992 0.000001000.00000 162 D85 -0.01858 -0.01924 0.000001000.00000 163 D86 -0.00865 -0.01849 0.000001000.00000 164 D87 -0.23059 0.08660 0.000001000.00000 165 D88 -0.22066 0.08734 0.000001000.00000 166 D89 -0.13959 0.02660 0.000001000.00000 167 D90 0.09728 -0.08420 0.000001000.00000 168 D91 0.04110 0.02603 0.000001000.00000 169 D92 0.03271 0.02584 0.000001000.00000 RFO step: Lambda0=9.363234807D-06 Lambda=-1.72276452D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05272105 RMS(Int)= 0.00278472 Iteration 2 RMS(Cart)= 0.00308297 RMS(Int)= 0.00108024 Iteration 3 RMS(Cart)= 0.00000806 RMS(Int)= 0.00108022 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62675 -0.00150 0.00000 0.00381 0.00400 2.63075 R2 2.65472 -0.00191 0.00000 -0.00708 -0.00683 2.64789 R3 2.07974 -0.00019 0.00000 -0.00076 -0.00076 2.07898 R4 2.81465 -0.00038 0.00000 0.00100 0.00096 2.81561 R5 2.07975 0.00052 0.00000 0.00141 0.00141 2.08116 R6 4.17491 0.00076 0.00000 -0.04419 -0.04532 4.12959 R7 2.88662 -0.00051 0.00000 0.00134 0.00213 2.88876 R8 2.13250 -0.00041 0.00000 -0.00173 -0.00173 2.13077 R9 2.11719 0.00000 0.00000 0.00087 0.00087 2.11806 R10 2.81214 0.00240 0.00000 -0.00315 -0.00452 2.80762 R11 2.12895 -0.00024 0.00000 0.00272 0.00272 2.13167 R12 2.11541 0.00103 0.00000 -0.00315 -0.00274 2.11268 R13 2.62979 -0.00175 0.00000 -0.00542 -0.00538 2.62441 R14 2.08211 0.00056 0.00000 -0.00136 -0.00136 2.08074 R15 4.07530 0.00232 0.00000 0.01980 0.02098 4.09628 R16 2.07958 -0.00017 0.00000 -0.00030 -0.00030 2.07928 R17 4.25248 0.00028 0.00000 0.17593 0.17683 4.42931 R18 2.80658 -0.00105 0.00000 0.00820 0.00812 2.81470 R19 2.67516 -0.01112 0.00000 -0.02343 -0.02328 2.65188 R20 2.37303 -0.07189 0.00000 -0.14052 -0.14052 2.23251 R21 2.63314 0.00533 0.00000 0.01813 0.01688 2.65002 R22 2.06434 0.00026 0.00000 0.00144 0.00144 2.06578 R23 2.82271 -0.00092 0.00000 -0.00378 -0.00382 2.81889 R24 2.06523 0.00097 0.00000 -0.00118 -0.00205 2.06318 R25 2.66539 -0.00033 0.00000 0.00014 0.00032 2.66571 R26 2.31652 -0.01347 0.00000 -0.01592 -0.01592 2.30060 A1 2.05962 0.00101 0.00000 0.00533 0.00466 2.06428 A2 2.11234 -0.00043 0.00000 -0.00439 -0.00412 2.10823 A3 2.09788 -0.00050 0.00000 -0.00105 -0.00063 2.09725 A4 2.07283 -0.00006 0.00000 0.01231 0.01188 2.08470 A5 2.11553 -0.00050 0.00000 -0.01542 -0.01559 2.09994 A6 1.70112 0.00018 0.00000 0.02068 0.02229 1.72341 A7 2.05084 0.00047 0.00000 0.00362 0.00445 2.05529 A8 1.66709 -0.00053 0.00000 -0.02757 -0.02968 1.63741 A9 1.62056 0.00064 0.00000 0.00409 0.00411 1.62467 A10 1.97901 0.00043 0.00000 0.00164 -0.00114 1.97788 A11 1.86304 -0.00021 0.00000 0.00613 0.00746 1.87051 A12 1.94292 -0.00060 0.00000 -0.00780 -0.00744 1.93547 A13 1.88706 -0.00066 0.00000 -0.00379 -0.00368 1.88339 A14 1.93345 0.00053 0.00000 0.00413 0.00566 1.93911 A15 1.85151 0.00049 0.00000 -0.00027 -0.00068 1.85083 A16 1.97690 -0.00022 0.00000 0.00518 0.00273 1.97963 A17 1.88760 -0.00020 0.00000 -0.01416 -0.01491 1.87269 A18 1.93783 0.00046 0.00000 0.02508 0.02909 1.96693 A19 1.87647 0.00011 0.00000 -0.00959 -0.00748 1.86899 A20 1.91339 0.00025 0.00000 0.00336 0.00039 1.91378 A21 1.86718 -0.00043 0.00000 -0.01248 -0.01285 1.85433 A22 2.09240 -0.00045 0.00000 -0.00876 -0.00870 2.08370 A23 2.02445 0.00090 0.00000 0.01493 0.01492 2.03936 A24 1.66554 -0.00095 0.00000 0.01452 0.01219 1.67774 A25 2.10624 -0.00028 0.00000 0.00152 0.00137 2.10761 A26 1.70899 -0.00005 0.00000 -0.01029 -0.00935 1.69964 A27 1.66046 0.00056 0.00000 -0.02439 -0.02344 1.63701 A28 2.05847 0.00082 0.00000 -0.00065 -0.00149 2.05698 A29 2.09894 -0.00048 0.00000 0.00214 0.00253 2.10147 A30 2.10973 -0.00022 0.00000 0.00133 0.00173 2.11145 A31 1.77673 0.00011 0.00000 -0.07852 -0.08093 1.69580 A32 1.89424 0.00425 0.00000 0.00461 0.00429 1.89853 A33 2.31828 0.00588 0.00000 0.04791 0.04804 2.36632 A34 2.07058 -0.01013 0.00000 -0.05263 -0.05249 2.01810 A35 1.70096 0.00195 0.00000 0.02103 0.02150 1.72247 A36 1.87490 -0.00057 0.00000 -0.01191 -0.01242 1.86247 A37 1.53893 -0.00055 0.00000 0.02291 0.02274 1.56167 A38 1.88258 -0.00325 0.00000 -0.01004 -0.00969 1.87288 A39 2.11012 0.00174 0.00000 0.00646 0.00598 2.11610 A40 2.20423 0.00136 0.00000 -0.01006 -0.01044 2.19379 A41 1.87748 -0.00080 0.00000 0.01045 0.01056 1.88804 A42 1.77332 0.00072 0.00000 -0.01558 -0.01536 1.75797 A43 1.55920 -0.00016 0.00000 -0.00887 -0.00879 1.55041 A44 1.86462 -0.00171 0.00000 0.00032 0.00043 1.86505 A45 2.19591 0.00061 0.00000 -0.00539 -0.00712 2.18879 A46 2.09143 0.00138 0.00000 0.01285 0.01429 2.10572 A47 1.90095 0.00032 0.00000 -0.00319 -0.00346 1.89749 A48 2.34387 0.00221 0.00000 0.01310 0.01322 2.35709 A49 2.03816 -0.00253 0.00000 -0.01006 -0.00994 2.02822 A50 1.87932 0.00043 0.00000 0.00765 0.00758 1.88689 A51 1.76769 0.00007 0.00000 0.04012 0.03653 1.80422 D1 0.61215 -0.00098 0.00000 -0.00085 -0.00204 0.61011 D2 -2.85156 -0.00121 0.00000 0.00177 0.00150 -2.85006 D3 -1.14225 -0.00044 0.00000 0.01632 0.01664 -1.12560 D4 -2.70389 -0.00053 0.00000 -0.00163 -0.00268 -2.70658 D5 0.11558 -0.00076 0.00000 0.00098 0.00086 0.11644 D6 1.82490 0.00001 0.00000 0.01554 0.01600 1.84090 D7 0.03927 -0.00026 0.00000 -0.04578 -0.04623 -0.00696 D8 2.99106 0.00046 0.00000 -0.02913 -0.02907 2.96198 D9 -2.92938 -0.00071 0.00000 -0.04464 -0.04523 -2.97460 D10 0.02241 0.00001 0.00000 -0.02799 -0.02807 -0.00566 D11 -0.66000 0.00154 0.00000 0.09756 0.09848 -0.56151 D12 1.41602 0.00083 0.00000 0.09789 0.09821 1.51422 D13 -2.85410 0.00098 0.00000 0.09705 0.09780 -2.75631 D14 2.79180 0.00195 0.00000 0.09865 0.09879 2.89059 D15 -1.41537 0.00124 0.00000 0.09898 0.09851 -1.31686 D16 0.59770 0.00139 0.00000 0.09813 0.09810 0.69580 D17 1.11416 0.00143 0.00000 0.10816 0.10938 1.22354 D18 -3.09301 0.00072 0.00000 0.10849 0.10910 -2.98391 D19 -1.07994 0.00087 0.00000 0.10765 0.10869 -0.97125 D20 -1.00179 0.00220 0.00000 0.00652 0.00662 -0.99517 D21 0.94300 -0.00071 0.00000 0.00070 0.00104 0.94403 D22 -3.11245 0.00043 0.00000 -0.00393 -0.00426 -3.11672 D23 -3.09646 0.00234 0.00000 -0.00427 -0.00322 -3.09968 D24 -1.15168 -0.00057 0.00000 -0.01009 -0.00880 -1.16047 D25 1.07606 0.00057 0.00000 -0.01471 -0.01410 1.06196 D26 1.12737 0.00183 0.00000 -0.00552 -0.00517 1.12220 D27 3.07216 -0.00107 0.00000 -0.01133 -0.01075 3.06141 D28 -0.98329 0.00006 0.00000 -0.01596 -0.01605 -0.99934 D29 0.09924 -0.00015 0.00000 -0.13125 -0.13149 -0.03225 D30 2.17721 -0.00029 0.00000 -0.14960 -0.14907 2.02814 D31 -2.06243 -0.00067 0.00000 -0.15904 -0.15747 -2.21990 D32 -1.96291 0.00029 0.00000 -0.13734 -0.13765 -2.10056 D33 0.11506 0.00016 0.00000 -0.15570 -0.15523 -0.04017 D34 2.15861 -0.00023 0.00000 -0.16513 -0.16363 1.99498 D35 2.29838 -0.00020 0.00000 -0.13708 -0.13779 2.16060 D36 -1.90683 -0.00033 0.00000 -0.15543 -0.15537 -2.06220 D37 0.13672 -0.00072 0.00000 -0.16487 -0.16377 -0.02705 D38 0.52195 -0.00152 0.00000 0.09208 0.09160 0.61355 D39 -2.98246 -0.00108 0.00000 0.11485 0.11482 -2.86764 D40 -1.26473 -0.00078 0.00000 0.09728 0.09717 -1.16756 D41 -1.56243 -0.00121 0.00000 0.11303 0.11344 -1.44899 D42 1.21635 -0.00077 0.00000 0.13580 0.13665 1.35301 D43 2.93408 -0.00047 0.00000 0.11823 0.11901 3.05309 D44 2.69692 -0.00089 0.00000 0.13132 0.13245 2.82938 D45 -0.80748 -0.00045 0.00000 0.15409 0.15567 -0.65181 D46 0.91024 -0.00015 0.00000 0.13652 0.13803 1.04827 D47 1.67480 0.00025 0.00000 -0.09507 -0.09196 1.58284 D48 -0.52267 0.00002 0.00000 -0.12224 -0.11746 -0.64012 D49 -2.55238 0.00000 0.00000 -0.10581 -0.10191 -2.65429 D50 -0.62253 0.00169 0.00000 0.00230 0.00363 -0.61890 D51 2.71010 0.00099 0.00000 -0.01455 -0.01372 2.69638 D52 2.89907 0.00098 0.00000 -0.02421 -0.02323 2.87584 D53 -0.05149 0.00029 0.00000 -0.04106 -0.04058 -0.09207 D54 1.13953 0.00042 0.00000 0.01092 0.01015 1.14968 D55 -1.81103 -0.00028 0.00000 -0.00592 -0.00720 -1.81823 D56 1.05648 0.00021 0.00000 0.00102 0.00093 1.05740 D57 3.01184 -0.00166 0.00000 -0.00159 -0.00154 3.01030 D58 -1.17064 -0.00020 0.00000 0.00788 0.00965 -1.16099 D59 -1.05948 0.00090 0.00000 0.00885 0.00908 -1.05040 D60 0.89588 -0.00098 0.00000 0.00624 0.00661 0.90249 D61 2.99659 0.00048 0.00000 0.01571 0.01780 3.01440 D62 3.09465 0.00107 0.00000 0.01464 0.01416 3.10881 D63 -1.23318 -0.00080 0.00000 0.01202 0.01170 -1.22148 D64 0.86753 0.00066 0.00000 0.02149 0.02289 0.89042 D65 -0.43582 -0.00072 0.00000 0.13561 0.13376 -0.30205 D66 1.98998 -0.00146 0.00000 -0.01530 -0.01558 1.97440 D67 0.05147 -0.00075 0.00000 -0.00807 -0.00792 0.04355 D68 -2.68150 -0.00066 0.00000 0.02535 0.02553 -2.65597 D69 -1.13733 -0.00120 0.00000 -0.00421 -0.00436 -1.14170 D70 -3.07584 -0.00049 0.00000 0.00302 0.00329 -3.07255 D71 0.47437 -0.00039 0.00000 0.03645 0.03674 0.51112 D72 -0.07444 0.00056 0.00000 -0.00489 -0.00492 -0.07936 D73 3.05521 0.00047 0.00000 -0.01328 -0.01277 3.04244 D74 0.06679 -0.00022 0.00000 -0.01110 -0.01143 0.05536 D75 -1.82579 0.00005 0.00000 0.00196 0.00130 -1.82448 D76 1.85277 -0.00078 0.00000 -0.01700 -0.01802 1.83475 D77 1.88415 0.00042 0.00000 0.00362 0.00378 1.88793 D78 -0.00842 0.00069 0.00000 0.01668 0.01651 0.00809 D79 -2.61305 -0.00014 0.00000 -0.00228 -0.00281 -2.61586 D80 -1.69420 0.00034 0.00000 -0.02716 -0.02665 -1.72085 D81 2.69641 0.00061 0.00000 -0.01410 -0.01392 2.68249 D82 0.09178 -0.00022 0.00000 -0.03306 -0.03324 0.05854 D83 -2.00260 0.00104 0.00000 -0.02472 -0.02484 -2.02744 D84 1.11542 0.00147 0.00000 -0.03360 -0.03364 1.08178 D85 -0.03754 -0.00014 0.00000 -0.01953 -0.01939 -0.05693 D86 3.08048 0.00029 0.00000 -0.02842 -0.02819 3.05229 D87 2.60551 0.00043 0.00000 -0.00833 -0.00877 2.59673 D88 -0.55966 0.00087 0.00000 -0.01721 -0.01757 -0.57723 D89 -1.23168 0.00176 0.00000 -0.06244 -0.06319 -1.29487 D90 2.50961 0.00170 0.00000 -0.07924 -0.07996 2.42964 D91 0.06951 -0.00028 0.00000 0.01492 0.01492 0.08443 D92 -3.05318 -0.00069 0.00000 0.02171 0.02151 -3.03167 Item Value Threshold Converged? Maximum Force 0.071894 0.000450 NO RMS Force 0.005860 0.000300 NO Maximum Displacement 0.269188 0.001800 NO RMS Displacement 0.052964 0.001200 NO Predicted change in Energy=-1.212745D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583797 1.162099 0.492742 2 6 0 -0.296540 1.137133 -0.036766 3 6 0 0.630950 2.270150 0.238929 4 6 0 -0.081822 3.614999 0.380899 5 6 0 -1.550414 3.530005 0.172560 6 6 0 -2.234632 2.398568 0.597301 7 1 0 0.082799 3.971872 1.438251 8 1 0 0.347478 4.403228 -0.285642 9 1 0 1.148047 2.046949 1.215745 10 1 0 1.439944 2.321923 -0.535093 11 1 0 0.141160 0.190161 -0.389660 12 1 0 -2.139087 0.228597 0.667527 13 1 0 -3.304715 2.445095 0.849170 14 1 0 -2.083310 4.477303 -0.003592 15 6 0 -1.748925 0.767367 -2.430807 16 6 0 -0.757259 1.815841 -2.062244 17 6 0 -1.456496 3.024544 -1.933247 18 6 0 -2.891330 2.726104 -2.211330 19 8 0 -3.009315 1.367754 -2.573071 20 8 0 -1.717609 -0.401399 -2.600210 21 8 0 -3.928126 3.362649 -2.166770 22 1 0 0.298914 1.714929 -2.325532 23 1 0 -1.046103 4.016905 -2.130228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392133 0.000000 3 C 2.489439 1.489957 0.000000 4 C 2.878395 2.521977 1.528665 0.000000 5 C 2.389688 2.709586 2.519917 1.485729 0.000000 6 C 1.401205 2.397804 2.890757 2.482161 1.388779 7 H 3.400935 3.217968 2.152835 1.128030 2.112961 8 H 3.852354 3.338275 2.214848 1.117981 2.138799 9 H 2.961193 2.117399 1.127554 2.160631 3.251058 10 H 3.397742 2.160425 1.120831 2.197011 3.301890 11 H 2.167665 1.101304 2.227414 3.517527 3.785772 12 H 1.100147 2.171739 3.467671 3.972683 3.389812 13 H 2.175932 3.397759 3.986535 3.460490 2.170807 14 H 3.389165 3.788190 3.506785 2.212997 1.101082 15 C 2.954694 2.824461 3.879388 4.335196 3.801197 16 C 2.763783 2.185285 2.725604 3.108397 2.926056 17 C 3.061099 2.916241 3.105622 2.755655 2.167656 18 C 3.386408 3.739852 4.314872 3.924681 2.850833 19 O 3.387270 3.720910 4.687556 4.727183 3.787111 20 O 3.468254 3.310251 4.551221 5.262534 4.813746 21 O 4.172685 4.762170 5.269356 4.620428 3.339759 22 H 3.434078 2.434515 2.644802 3.328662 3.599302 23 H 3.913950 3.638340 3.387708 2.719766 2.407122 6 7 8 9 10 6 C 0.000000 7 H 2.924545 0.000000 8 H 3.386081 1.796645 0.000000 9 H 3.456678 2.211241 2.906394 0.000000 10 H 3.845868 2.908309 2.363798 1.796177 0.000000 11 H 3.390507 4.200714 4.219398 2.653075 2.500480 12 H 2.173209 4.420736 4.951675 3.796340 4.317149 13 H 1.100310 3.762089 4.296580 4.485531 4.944001 14 H 2.169126 2.650736 2.448218 4.223158 4.164310 15 C 3.473639 5.347305 4.713398 4.829816 4.022345 16 C 3.097641 4.196145 3.327361 3.798528 2.723236 17 C 2.720480 3.825422 2.805297 4.201843 3.292093 18 C 2.902919 4.869992 4.124427 5.340661 4.661874 19 O 3.422568 5.695024 5.070946 5.665694 4.985950 20 O 4.281496 6.219014 5.718938 5.363572 4.653100 21 O 3.381932 5.427232 4.785628 6.240193 5.706283 22 H 3.927998 4.393923 3.374976 3.656762 2.208181 23 H 3.386891 3.743059 2.343888 4.459883 3.405562 11 12 13 14 15 11 H 0.000000 12 H 2.513692 0.000000 13 H 4.300405 2.510886 0.000000 14 H 4.845296 4.301745 2.519703 0.000000 15 C 2.841103 3.168939 3.999188 4.445988 0.000000 16 C 2.499506 3.446802 3.919417 3.616606 1.489475 17 C 3.601235 3.879082 3.390209 2.495390 2.329792 18 C 4.352641 3.884743 3.101051 2.931502 2.278137 19 O 4.009925 3.543507 3.599953 4.138720 1.403312 20 O 2.948135 3.354496 4.745489 5.538763 1.181394 21 O 5.457279 4.588701 3.213478 3.053709 3.399136 22 H 2.469293 4.136597 4.857779 4.324015 2.258894 23 H 4.368426 4.834597 4.055703 2.410466 3.338234 16 17 18 19 20 16 C 0.000000 17 C 1.402332 0.000000 18 C 2.324879 1.491692 0.000000 19 O 2.352335 2.359147 1.410635 0.000000 20 O 2.475446 3.500016 3.363053 2.190694 0.000000 21 O 3.529580 2.505555 1.217424 2.233585 4.386606 22 H 1.093163 2.224959 3.348607 3.335593 2.936096 23 H 2.220976 1.091789 2.253355 3.326907 4.493686 21 22 23 21 O 0.000000 22 H 4.539609 0.000000 23 H 2.955578 2.673258 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854998 -0.620781 1.474640 2 6 0 1.258396 -1.351886 0.360733 3 6 0 2.366283 -0.836363 -0.491789 4 6 0 2.424148 0.690044 -0.551356 5 6 0 1.338707 1.352683 0.216834 6 6 0 0.892064 0.777921 1.399571 7 1 0 3.401213 1.007091 -0.085224 8 1 0 2.435994 1.080733 -1.598783 9 1 0 3.332194 -1.202607 -0.039838 10 1 0 2.318202 -1.278829 -1.520466 11 1 0 0.993676 -2.416970 0.269134 12 1 0 0.364242 -1.115874 2.325736 13 1 0 0.427124 1.390365 2.186606 14 1 0 1.159219 2.418328 0.005728 15 6 0 -1.493009 -1.141340 -0.241781 16 6 0 -0.302621 -0.722368 -1.032968 17 6 0 -0.285866 0.679752 -1.050706 18 6 0 -1.463994 1.136555 -0.257932 19 8 0 -2.199951 0.005124 0.152094 20 8 0 -1.940725 -2.170049 0.128354 21 8 0 -1.885859 2.216191 0.114274 22 1 0 0.129401 -1.375112 -1.796045 23 1 0 0.116374 1.297439 -1.856107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2662549 0.8565555 0.6545605 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 469.0975254706 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.005674 0.000203 0.011535 Ang= 1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.460084644074E-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 0.001236678 -0.000223391 -0.001166338 2 6 -0.001628815 0.001541276 -0.001287872 3 6 -0.000080182 0.001848135 0.001256701 4 6 0.001675120 -0.002576791 0.003076699 5 6 -0.002220517 0.002085058 -0.001040534 6 6 -0.000302740 -0.003061939 -0.000188033 7 1 -0.000357567 0.001631778 -0.000332826 8 1 0.003302652 -0.001974538 -0.002754335 9 1 0.000393590 -0.000638967 -0.000478878 10 1 -0.001174011 0.000968891 -0.001012322 11 1 0.001894819 -0.000712762 0.003835875 12 1 -0.000299117 -0.000125194 -0.000490808 13 1 -0.000204654 -0.000360401 -0.000499670 14 1 -0.000831285 0.001194990 0.003365641 15 6 0.003080319 0.080371088 0.013752379 16 6 0.001505131 0.002826105 -0.000456754 17 6 -0.000282848 0.000021978 -0.005062029 18 6 0.003910503 -0.004737646 0.000867295 19 8 -0.011160466 0.010995859 0.002377864 20 8 0.006841518 -0.093799420 -0.014886187 21 8 -0.004684731 0.004264845 -0.001837778 22 1 -0.000485459 -0.001230092 0.000978729 23 1 -0.000127938 0.001691140 0.001983183 ------------------------------------------------------------------- Cartesian Forces: Max 0.093799420 RMS 0.015331849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095112703 RMS 0.007483688 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08458 -0.01388 0.00885 0.01153 0.01162 Eigenvalues --- 0.01276 0.01740 0.01928 0.02139 0.02583 Eigenvalues --- 0.02860 0.03003 0.03388 0.03603 0.03712 Eigenvalues --- 0.03932 0.04092 0.04323 0.04479 0.04862 Eigenvalues --- 0.05170 0.05593 0.06170 0.06392 0.07202 Eigenvalues --- 0.09063 0.09310 0.09991 0.10448 0.10982 Eigenvalues --- 0.11230 0.11354 0.13045 0.14882 0.15241 Eigenvalues --- 0.16297 0.17829 0.19724 0.20883 0.27203 Eigenvalues --- 0.28227 0.31645 0.34411 0.36392 0.38606 Eigenvalues --- 0.39198 0.39409 0.39843 0.40071 0.40605 Eigenvalues --- 0.40925 0.41343 0.43573 0.44137 0.46523 Eigenvalues --- 0.49312 0.51113 0.53029 0.58413 0.67148 Eigenvalues --- 0.72696 0.84100 0.893341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 R17 D68 1 0.60765 0.39998 0.18994 0.16821 -0.16521 D1 D80 D11 D4 A37 1 -0.14763 0.13844 0.13554 -0.13473 -0.12729 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02231 -0.10376 0.00229 -0.08458 2 R2 -0.02505 0.08669 -0.00628 -0.01388 3 R3 0.00225 0.00216 -0.00427 0.00885 4 R4 0.05543 -0.01799 0.00085 0.01153 5 R5 0.00418 0.00133 -0.00114 0.01162 6 R6 -0.04870 0.60765 0.00174 0.01276 7 R7 0.07193 0.00250 -0.00130 0.01740 8 R8 0.00626 0.00435 -0.00215 0.01928 9 R9 0.00622 0.00041 0.00012 0.02139 10 R10 0.02394 -0.02113 -0.00154 0.02583 11 R11 0.00629 0.00718 -0.00169 0.02860 12 R12 -0.01285 -0.01344 -0.00091 0.03003 13 R13 0.02086 -0.10233 -0.00055 0.03388 14 R14 0.00415 -0.00152 -0.00089 0.03603 15 R15 0.03419 0.39998 -0.00096 0.03712 16 R16 0.00227 0.00401 -0.00022 0.03932 17 R17 0.41225 0.16821 0.00100 0.04092 18 R18 0.02803 0.00762 0.00011 0.04323 19 R19 0.03371 0.00320 0.00054 0.04479 20 R20 -0.07413 -0.00418 0.00061 0.04862 21 R21 -0.04406 -0.09626 0.00095 0.05170 22 R22 0.00389 -0.00765 -0.00155 0.05593 23 R23 0.01545 0.00230 0.00115 0.06170 24 R24 0.01052 -0.01299 -0.00119 0.06392 25 R25 0.01932 0.01241 -0.00092 0.07202 26 R26 -0.08018 0.11987 -0.00064 0.09063 27 A1 -0.00977 0.01486 0.00139 0.09310 28 A2 0.00113 0.02163 -0.00043 0.09991 29 A3 0.00685 -0.03396 0.00077 0.10448 30 A4 -0.03657 0.04249 0.00022 0.10982 31 A5 -0.00682 0.01008 -0.00021 0.11230 32 A6 0.06259 -0.08512 0.00013 0.11354 33 A7 0.00881 -0.00951 -0.00030 0.13045 34 A8 0.06456 -0.06330 -0.00128 0.14882 35 A9 -0.01592 0.01031 0.00063 0.15241 36 A10 -0.03500 0.01459 -0.00052 0.16297 37 A11 0.00690 -0.01867 -0.00082 0.17829 38 A12 0.00981 0.00671 -0.00047 0.19724 39 A13 0.00507 -0.01654 -0.00263 0.20883 40 A14 0.01770 0.00781 -0.00382 0.27203 41 A15 -0.00295 0.00345 -0.00460 0.28227 42 A16 -0.02566 0.01706 -0.00066 0.31645 43 A17 0.00467 -0.02440 -0.00216 0.34411 44 A18 0.03874 0.01420 -0.00062 0.36392 45 A19 0.00731 -0.02446 0.00254 0.38606 46 A20 -0.01911 0.01888 -0.00057 0.39198 47 A21 -0.00541 -0.00646 -0.00022 0.39409 48 A22 -0.03356 0.03214 0.00086 0.39843 49 A23 -0.00299 -0.01033 -0.00055 0.40071 50 A24 0.07029 -0.03051 0.00051 0.40605 51 A25 -0.00386 0.01668 -0.00134 0.40925 52 A26 0.05786 -0.02175 0.00090 0.41343 53 A27 -0.01040 -0.06085 0.00379 0.43573 54 A28 -0.01098 0.01948 0.00077 0.44137 55 A29 0.00723 -0.03988 -0.00383 0.46523 56 A30 0.00272 0.02110 -0.00147 0.49312 57 A31 -0.01492 0.03587 0.00216 0.51113 58 A32 -0.04837 -0.01175 -0.00936 0.53029 59 A33 0.04113 0.00114 0.00801 0.58413 60 A34 0.00722 0.00989 0.00305 0.67148 61 A35 0.10925 -0.02438 -0.00856 0.72696 62 A36 0.02499 -0.01145 -0.01977 0.84100 63 A37 0.03728 -0.12729 0.09299 0.89334 64 A38 0.02611 0.01810 0.000001000.00000 65 A39 -0.09909 0.02848 0.000001000.00000 66 A40 -0.01037 0.03547 0.000001000.00000 67 A41 -0.02648 -0.02277 0.000001000.00000 68 A42 0.13893 -0.04225 0.000001000.00000 69 A43 0.09921 -0.03342 0.000001000.00000 70 A44 0.02049 0.01372 0.000001000.00000 71 A45 -0.05507 0.05008 0.000001000.00000 72 A46 -0.07913 -0.01382 0.000001000.00000 73 A47 -0.03521 -0.00962 0.000001000.00000 74 A48 0.02551 -0.01096 0.000001000.00000 75 A49 0.01001 0.02059 0.000001000.00000 76 A50 0.03278 -0.01298 0.000001000.00000 77 A51 -0.07104 0.00449 0.000001000.00000 78 D1 0.14144 -0.14763 0.000001000.00000 79 D2 0.01929 0.00473 0.000001000.00000 80 D3 0.03728 -0.03297 0.000001000.00000 81 D4 0.13054 -0.13473 0.000001000.00000 82 D5 0.00839 0.01764 0.000001000.00000 83 D6 0.02638 -0.02006 0.000001000.00000 84 D7 -0.00549 0.02326 0.000001000.00000 85 D8 -0.01193 0.03008 0.000001000.00000 86 D9 0.00591 0.00470 0.000001000.00000 87 D10 -0.00052 0.01152 0.000001000.00000 88 D11 -0.12227 0.13554 0.000001000.00000 89 D12 -0.13211 0.11128 0.000001000.00000 90 D13 -0.12658 0.10828 0.000001000.00000 91 D14 -0.00066 -0.01621 0.000001000.00000 92 D15 -0.01050 -0.04047 0.000001000.00000 93 D16 -0.00496 -0.04347 0.000001000.00000 94 D17 -0.01816 0.00708 0.000001000.00000 95 D18 -0.02800 -0.01718 0.000001000.00000 96 D19 -0.02246 -0.02017 0.000001000.00000 97 D20 -0.09852 0.01948 0.000001000.00000 98 D21 -0.02170 0.02656 0.000001000.00000 99 D22 -0.01350 0.01472 0.000001000.00000 100 D23 -0.08563 0.00403 0.000001000.00000 101 D24 -0.00880 0.01111 0.000001000.00000 102 D25 -0.00061 -0.00073 0.000001000.00000 103 D26 -0.09909 0.01866 0.000001000.00000 104 D27 -0.02226 0.02574 0.000001000.00000 105 D28 -0.01407 0.01390 0.000001000.00000 106 D29 -0.00682 -0.01310 0.000001000.00000 107 D30 -0.00969 -0.04941 0.000001000.00000 108 D31 0.00823 -0.06459 0.000001000.00000 109 D32 0.00229 0.01238 0.000001000.00000 110 D33 -0.00058 -0.02393 0.000001000.00000 111 D34 0.01734 -0.03911 0.000001000.00000 112 D35 -0.00680 0.01365 0.000001000.00000 113 D36 -0.00968 -0.02266 0.000001000.00000 114 D37 0.00824 -0.03784 0.000001000.00000 115 D38 0.13404 -0.10750 0.000001000.00000 116 D39 0.00740 0.01565 0.000001000.00000 117 D40 0.03194 -0.07117 0.000001000.00000 118 D41 0.13839 -0.07123 0.000001000.00000 119 D42 0.01174 0.05192 0.000001000.00000 120 D43 0.03629 -0.03489 0.000001000.00000 121 D44 0.15047 -0.06004 0.000001000.00000 122 D45 0.02383 0.06311 0.000001000.00000 123 D46 0.04837 -0.02371 0.000001000.00000 124 D47 -0.06790 0.02056 0.000001000.00000 125 D48 -0.04830 -0.02810 0.000001000.00000 126 D49 -0.04457 -0.00532 0.000001000.00000 127 D50 -0.14059 0.10691 0.000001000.00000 128 D51 -0.13458 0.10637 0.000001000.00000 129 D52 -0.00875 -0.01599 0.000001000.00000 130 D53 -0.00274 -0.01653 0.000001000.00000 131 D54 -0.03159 0.06592 0.000001000.00000 132 D55 -0.02557 0.06538 0.000001000.00000 133 D56 0.00480 0.02385 0.000001000.00000 134 D57 0.07828 0.01319 0.000001000.00000 135 D58 0.03064 -0.01171 0.000001000.00000 136 D59 0.01254 0.00174 0.000001000.00000 137 D60 0.08601 -0.00892 0.000001000.00000 138 D61 0.03838 -0.03382 0.000001000.00000 139 D62 0.00935 -0.00009 0.000001000.00000 140 D63 0.08283 -0.01074 0.000001000.00000 141 D64 0.03519 -0.03565 0.000001000.00000 142 D65 0.16276 -0.05133 0.000001000.00000 143 D66 0.11197 -0.00473 0.000001000.00000 144 D67 0.03487 0.01213 0.000001000.00000 145 D68 0.20396 -0.16521 0.000001000.00000 146 D69 0.11319 0.03389 0.000001000.00000 147 D70 0.03610 0.05075 0.000001000.00000 148 D71 0.20518 -0.12659 0.000001000.00000 149 D72 -0.04773 -0.02389 0.000001000.00000 150 D73 -0.04792 -0.05393 0.000001000.00000 151 D74 0.00322 -0.02164 0.000001000.00000 152 D75 -0.15222 0.02985 0.000001000.00000 153 D76 0.08629 -0.05954 0.000001000.00000 154 D77 0.14587 -0.04641 0.000001000.00000 155 D78 -0.00957 0.00509 0.000001000.00000 156 D79 0.22894 -0.08430 0.000001000.00000 157 D80 -0.06090 0.13844 0.000001000.00000 158 D81 -0.21634 0.18994 0.000001000.00000 159 D82 0.02217 0.10055 0.000001000.00000 160 D83 -0.05328 0.01724 0.000001000.00000 161 D84 -0.04029 0.01803 0.000001000.00000 162 D85 -0.01867 -0.02043 0.000001000.00000 163 D86 -0.00568 -0.01965 0.000001000.00000 164 D87 -0.23686 0.08612 0.000001000.00000 165 D88 -0.22387 0.08691 0.000001000.00000 166 D89 -0.14018 0.02726 0.000001000.00000 167 D90 0.10097 -0.08438 0.000001000.00000 168 D91 0.04211 0.02703 0.000001000.00000 169 D92 0.03136 0.02695 0.000001000.00000 RFO step: Lambda0=6.207154236D-05 Lambda=-1.92367426D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05735776 RMS(Int)= 0.00245956 Iteration 2 RMS(Cart)= 0.00290176 RMS(Int)= 0.00066352 Iteration 3 RMS(Cart)= 0.00000423 RMS(Int)= 0.00066351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63075 -0.00087 0.00000 0.00193 0.00196 2.63271 R2 2.64789 0.00040 0.00000 -0.01392 -0.01373 2.63417 R3 2.07898 0.00018 0.00000 0.00152 0.00152 2.08050 R4 2.81561 -0.00031 0.00000 -0.00196 -0.00175 2.81386 R5 2.08116 0.00014 0.00000 0.00236 0.00236 2.08353 R6 4.12959 0.00077 0.00000 -0.04425 -0.04452 4.08507 R7 2.88876 -0.00261 0.00000 -0.00698 -0.00674 2.88202 R8 2.13077 -0.00011 0.00000 -0.00201 -0.00201 2.12876 R9 2.11806 -0.00010 0.00000 0.00304 0.00304 2.12110 R10 2.80762 0.00257 0.00000 0.01137 0.01074 2.81836 R11 2.13167 0.00015 0.00000 0.00052 0.00052 2.13219 R12 2.11268 0.00150 0.00000 0.00519 0.00557 2.11824 R13 2.62441 0.00257 0.00000 0.01398 0.01411 2.63853 R14 2.08074 0.00089 0.00000 0.00208 0.00208 2.08282 R15 4.09628 0.00122 0.00000 -0.04328 -0.04333 4.05295 R16 2.07928 0.00007 0.00000 0.00014 0.00014 2.07942 R17 4.42931 0.00077 0.00000 0.10381 0.10422 4.53352 R18 2.81470 0.00353 0.00000 -0.00775 -0.00782 2.80688 R19 2.65188 0.01383 0.00000 0.01347 0.01375 2.66562 R20 2.23251 0.09511 0.00000 0.16031 0.16031 2.39282 R21 2.65002 0.00196 0.00000 0.03087 0.03013 2.68015 R22 2.06578 -0.00059 0.00000 -0.00066 -0.00066 2.06512 R23 2.81889 0.00062 0.00000 -0.00198 -0.00211 2.81679 R24 2.06318 0.00113 0.00000 -0.00051 -0.00087 2.06231 R25 2.66571 -0.00181 0.00000 -0.00829 -0.00803 2.65768 R26 2.30060 0.00615 0.00000 0.01229 0.01229 2.31289 A1 2.06428 0.00048 0.00000 0.00246 0.00173 2.06601 A2 2.10823 -0.00024 0.00000 -0.00542 -0.00507 2.10316 A3 2.09725 -0.00016 0.00000 0.00315 0.00353 2.10077 A4 2.08470 0.00062 0.00000 0.02648 0.02564 2.11034 A5 2.09994 -0.00006 0.00000 -0.02137 -0.02212 2.07782 A6 1.72341 -0.00033 0.00000 0.00678 0.00763 1.73105 A7 2.05529 -0.00077 0.00000 -0.01615 -0.01494 2.04035 A8 1.63741 0.00003 0.00000 -0.03206 -0.03298 1.60443 A9 1.62467 0.00097 0.00000 0.05945 0.05975 1.68442 A10 1.97788 0.00068 0.00000 -0.00561 -0.00924 1.96864 A11 1.87051 -0.00040 0.00000 0.01275 0.01420 1.88471 A12 1.93547 -0.00013 0.00000 -0.00943 -0.00886 1.92662 A13 1.88339 -0.00009 0.00000 0.01315 0.01388 1.89727 A14 1.93911 -0.00047 0.00000 -0.00783 -0.00659 1.93252 A15 1.85083 0.00040 0.00000 -0.00108 -0.00154 1.84930 A16 1.97963 0.00034 0.00000 -0.00258 -0.00541 1.97422 A17 1.87269 0.00022 0.00000 0.01015 0.01069 1.88338 A18 1.96693 -0.00129 0.00000 -0.01228 -0.01035 1.95658 A19 1.86899 -0.00012 0.00000 -0.00436 -0.00355 1.86544 A20 1.91378 0.00061 0.00000 0.01359 0.01383 1.92761 A21 1.85433 0.00030 0.00000 -0.00452 -0.00504 1.84930 A22 2.08370 -0.00063 0.00000 -0.01184 -0.01270 2.07101 A23 2.03936 0.00004 0.00000 0.00371 0.00379 2.04315 A24 1.67774 -0.00039 0.00000 0.01596 0.01472 1.69246 A25 2.10761 0.00059 0.00000 -0.00608 -0.00626 2.10135 A26 1.69964 -0.00038 0.00000 0.00667 0.00753 1.70717 A27 1.63701 0.00081 0.00000 0.01921 0.01957 1.65658 A28 2.05698 -0.00060 0.00000 -0.00762 -0.00827 2.04871 A29 2.10147 0.00014 0.00000 0.00740 0.00774 2.10921 A30 2.11145 0.00052 0.00000 0.00187 0.00216 2.11362 A31 1.69580 0.00008 0.00000 -0.07123 -0.07171 1.62409 A32 1.89853 -0.00432 0.00000 0.00564 0.00522 1.90375 A33 2.36632 -0.00228 0.00000 0.00697 0.00695 2.37327 A34 2.01810 0.00660 0.00000 -0.01195 -0.01196 2.00613 A35 1.72247 -0.00012 0.00000 0.02792 0.02853 1.75099 A36 1.86247 0.00002 0.00000 -0.00823 -0.00900 1.85347 A37 1.56167 -0.00032 0.00000 0.01208 0.01229 1.57396 A38 1.87288 0.00120 0.00000 -0.00571 -0.00544 1.86745 A39 2.11610 -0.00074 0.00000 -0.00817 -0.00847 2.10763 A40 2.19379 -0.00031 0.00000 -0.00091 -0.00139 2.19241 A41 1.88804 -0.00042 0.00000 0.00422 0.00387 1.89192 A42 1.75797 -0.00058 0.00000 -0.01144 -0.01108 1.74688 A43 1.55041 0.00023 0.00000 -0.00328 -0.00320 1.54721 A44 1.86505 0.00157 0.00000 -0.00421 -0.00401 1.86104 A45 2.18879 -0.00070 0.00000 -0.00301 -0.00399 2.18481 A46 2.10572 -0.00057 0.00000 0.01318 0.01392 2.11964 A47 1.89749 0.00101 0.00000 0.00824 0.00788 1.90536 A48 2.35709 -0.00110 0.00000 -0.00258 -0.00243 2.35466 A49 2.02822 0.00011 0.00000 -0.00534 -0.00519 2.02303 A50 1.88689 0.00059 0.00000 -0.00186 -0.00182 1.88507 A51 1.80422 0.00006 0.00000 0.03531 0.03303 1.83726 D1 0.61011 -0.00064 0.00000 -0.01498 -0.01569 0.59441 D2 -2.85006 -0.00157 0.00000 -0.05729 -0.05704 -2.90711 D3 -1.12560 -0.00064 0.00000 0.01202 0.01230 -1.11331 D4 -2.70658 -0.00015 0.00000 -0.01341 -0.01410 -2.72068 D5 0.11644 -0.00107 0.00000 -0.05572 -0.05545 0.06099 D6 1.84090 -0.00014 0.00000 0.01360 0.01389 1.85479 D7 -0.00696 0.00006 0.00000 -0.03214 -0.03230 -0.03925 D8 2.96198 0.00052 0.00000 -0.02140 -0.02129 2.94069 D9 -2.97460 -0.00042 0.00000 -0.03282 -0.03299 -3.00759 D10 -0.00566 0.00003 0.00000 -0.02208 -0.02198 -0.02765 D11 -0.56151 0.00052 0.00000 0.11147 0.11198 -0.44953 D12 1.51422 0.00054 0.00000 0.13291 0.13316 1.64738 D13 -2.75631 0.00072 0.00000 0.13394 0.13469 -2.62162 D14 2.89059 0.00130 0.00000 0.15392 0.15399 3.04458 D15 -1.31686 0.00132 0.00000 0.17536 0.17517 -1.14169 D16 0.69580 0.00150 0.00000 0.17640 0.17670 0.87250 D17 1.22354 0.00027 0.00000 0.10543 0.10545 1.32899 D18 -2.98391 0.00029 0.00000 0.12687 0.12663 -2.85728 D19 -0.97125 0.00047 0.00000 0.12791 0.12816 -0.84309 D20 -0.99517 -0.00025 0.00000 0.03242 0.03235 -0.96282 D21 0.94403 0.00100 0.00000 0.03458 0.03470 0.97874 D22 -3.11672 0.00056 0.00000 0.03629 0.03577 -3.08095 D23 -3.09968 -0.00084 0.00000 0.01111 0.01200 -3.08767 D24 -1.16047 0.00042 0.00000 0.01327 0.01435 -1.14612 D25 1.06196 -0.00003 0.00000 0.01498 0.01541 1.07738 D26 1.12220 -0.00016 0.00000 0.02426 0.02505 1.14725 D27 3.06141 0.00109 0.00000 0.02642 0.02740 3.08881 D28 -0.99934 0.00065 0.00000 0.02813 0.02846 -0.97088 D29 -0.03225 -0.00015 0.00000 -0.14730 -0.14671 -0.17897 D30 2.02814 0.00003 0.00000 -0.14754 -0.14728 1.88086 D31 -2.21990 -0.00018 0.00000 -0.15357 -0.15259 -2.37249 D32 -2.10056 -0.00001 0.00000 -0.16855 -0.16809 -2.26865 D33 -0.04017 0.00018 0.00000 -0.16878 -0.16865 -0.20882 D34 1.99498 -0.00004 0.00000 -0.17481 -0.17397 1.82101 D35 2.16060 -0.00017 0.00000 -0.17068 -0.17072 1.98988 D36 -2.06220 0.00001 0.00000 -0.17091 -0.17128 -2.23348 D37 -0.02705 -0.00020 0.00000 -0.17694 -0.17660 -0.20365 D38 0.61355 -0.00094 0.00000 0.10431 0.10418 0.71772 D39 -2.86764 -0.00084 0.00000 0.05886 0.05888 -2.80876 D40 -1.16756 -0.00012 0.00000 0.08966 0.08968 -1.07788 D41 -1.44899 -0.00132 0.00000 0.09613 0.09645 -1.35254 D42 1.35301 -0.00122 0.00000 0.05069 0.05116 1.40417 D43 3.05309 -0.00050 0.00000 0.08149 0.08196 3.13505 D44 2.82938 -0.00191 0.00000 0.09694 0.09733 2.92671 D45 -0.65181 -0.00181 0.00000 0.05149 0.05203 -0.59978 D46 1.04827 -0.00110 0.00000 0.08229 0.08284 1.13111 D47 1.58284 0.00091 0.00000 -0.05835 -0.05892 1.52392 D48 -0.64012 0.00098 0.00000 -0.05634 -0.05474 -0.69486 D49 -2.65429 0.00066 0.00000 -0.05551 -0.05467 -2.70896 D50 -0.61890 0.00123 0.00000 -0.00666 -0.00574 -0.62464 D51 2.69638 0.00082 0.00000 -0.01804 -0.01736 2.67903 D52 2.87584 0.00125 0.00000 0.03873 0.03918 2.91502 D53 -0.09207 0.00083 0.00000 0.02735 0.02756 -0.06450 D54 1.14968 0.00040 0.00000 0.01318 0.01277 1.16245 D55 -1.81823 -0.00002 0.00000 0.00180 0.00116 -1.81707 D56 1.05740 -0.00042 0.00000 0.02557 0.02466 1.08206 D57 3.01030 0.00093 0.00000 0.01742 0.01676 3.02705 D58 -1.16099 0.00034 0.00000 0.02916 0.02937 -1.13162 D59 -1.05040 0.00039 0.00000 0.03297 0.03288 -1.01752 D60 0.90249 0.00174 0.00000 0.02482 0.02497 0.92747 D61 3.01440 0.00115 0.00000 0.03656 0.03758 3.05198 D62 3.10881 -0.00030 0.00000 0.03441 0.03400 -3.14038 D63 -1.22148 0.00104 0.00000 0.02626 0.02610 -1.19538 D64 0.89042 0.00045 0.00000 0.03801 0.03871 0.92912 D65 -0.30205 -0.00104 0.00000 0.08709 0.08558 -0.21648 D66 1.97440 -0.00026 0.00000 -0.01158 -0.01203 1.96237 D67 0.04355 -0.00058 0.00000 -0.01195 -0.01184 0.03171 D68 -2.65597 -0.00086 0.00000 0.01844 0.01835 -2.63762 D69 -1.14170 -0.00056 0.00000 -0.04662 -0.04703 -1.18873 D70 -3.07255 -0.00087 0.00000 -0.04699 -0.04684 -3.11939 D71 0.51112 -0.00116 0.00000 -0.01660 -0.01665 0.49447 D72 -0.07936 0.00070 0.00000 0.02127 0.02123 -0.05813 D73 3.04244 0.00082 0.00000 0.04872 0.04830 3.09075 D74 0.05536 -0.00045 0.00000 -0.04079 -0.04093 0.01443 D75 -1.82448 -0.00031 0.00000 -0.02774 -0.02823 -1.85271 D76 1.83475 -0.00082 0.00000 -0.04323 -0.04402 1.79073 D77 1.88793 -0.00010 0.00000 -0.01512 -0.01481 1.87312 D78 0.00809 0.00004 0.00000 -0.00206 -0.00210 0.00599 D79 -2.61586 -0.00047 0.00000 -0.01755 -0.01790 -2.63376 D80 -1.72085 0.00009 0.00000 -0.04968 -0.04926 -1.77011 D81 2.68249 0.00023 0.00000 -0.03662 -0.03655 2.64594 D82 0.05854 -0.00028 0.00000 -0.05211 -0.05235 0.00619 D83 -2.02744 0.00032 0.00000 0.01634 0.01651 -2.01093 D84 1.08178 0.00098 0.00000 0.02973 0.02987 1.11165 D85 -0.05693 0.00015 0.00000 0.01488 0.01496 -0.04197 D86 3.05229 0.00081 0.00000 0.02827 0.02832 3.08061 D87 2.59673 0.00054 0.00000 0.02404 0.02392 2.62065 D88 -0.57723 0.00120 0.00000 0.03743 0.03727 -0.53996 D89 -1.29487 0.00129 0.00000 -0.03909 -0.03884 -1.33370 D90 2.42964 0.00016 0.00000 -0.05103 -0.05098 2.37866 D91 0.08443 -0.00051 0.00000 -0.02251 -0.02250 0.06193 D92 -3.03167 -0.00100 0.00000 -0.03305 -0.03301 -3.06469 Item Value Threshold Converged? Maximum Force 0.095113 0.000450 NO RMS Force 0.007484 0.000300 NO Maximum Displacement 0.279050 0.001800 NO RMS Displacement 0.057654 0.001200 NO Predicted change in Energy=-1.499467D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584082 1.169757 0.511487 2 6 0 -0.296554 1.152451 -0.020389 3 6 0 0.630778 2.299513 0.183360 4 6 0 -0.101284 3.616520 0.418966 5 6 0 -1.566654 3.526966 0.156320 6 6 0 -2.255098 2.389491 0.582587 7 1 0 0.020474 3.891452 1.506467 8 1 0 0.350232 4.460334 -0.164631 9 1 0 1.269227 2.074947 1.083881 10 1 0 1.339177 2.388243 -0.682760 11 1 0 0.158317 0.184999 -0.290124 12 1 0 -2.117766 0.228325 0.713932 13 1 0 -3.329794 2.429524 0.815547 14 1 0 -2.104693 4.474003 -0.012333 15 6 0 -1.762958 0.764010 -2.413925 16 6 0 -0.748514 1.781924 -2.038448 17 6 0 -1.427929 3.021545 -1.923381 18 6 0 -2.862867 2.750914 -2.222607 19 8 0 -3.016142 1.394546 -2.561271 20 8 0 -1.763869 -0.483322 -2.631854 21 8 0 -3.887374 3.420527 -2.219757 22 1 0 0.300559 1.654632 -2.316806 23 1 0 -0.983376 4.001475 -2.105331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393170 0.000000 3 C 2.507912 1.489030 0.000000 4 C 2.862498 2.510537 1.525101 0.000000 5 C 2.383880 2.698648 2.517157 1.491412 0.000000 6 C 1.393940 2.393689 2.914749 2.484207 1.396248 7 H 3.312433 3.151813 2.158090 1.128305 2.115354 8 H 3.876416 3.373607 2.206570 1.120926 2.156069 9 H 3.047684 2.126519 1.126493 2.167224 3.318275 10 H 3.384727 2.154421 1.122437 2.190295 3.231810 11 H 2.155988 1.102555 2.217787 3.513622 3.787292 12 H 1.100952 2.170265 3.482215 3.953867 3.390529 13 H 2.174161 3.395622 4.012816 3.462587 2.178904 14 H 3.385773 3.781817 3.499929 2.221473 1.102183 15 C 2.958828 2.833768 3.851446 4.350086 3.778707 16 C 2.752289 2.161728 2.665854 3.134251 2.920879 17 C 3.063020 2.897396 3.032815 2.756914 2.144727 18 C 3.407436 3.740429 4.265911 3.918357 2.818106 19 O 3.397524 3.729725 4.653170 4.723915 3.746136 20 O 3.556063 3.412992 4.626439 5.374048 4.888274 21 O 4.222655 4.782821 5.238830 4.619064 3.323073 22 H 3.433106 2.425336 2.603026 3.390417 3.620563 23 H 3.902206 3.596615 3.277235 2.701546 2.383367 6 7 8 9 10 6 C 0.000000 7 H 2.878832 0.000000 8 H 3.410934 1.795811 0.000000 9 H 3.573668 2.244472 2.844891 0.000000 10 H 3.810501 2.965018 2.353727 1.795569 0.000000 11 H 3.383191 4.121230 4.281480 2.587260 2.530391 12 H 2.169504 4.314937 4.977227 3.875383 4.308880 13 H 1.100383 3.720067 4.315962 4.620468 4.903663 14 H 2.172956 2.676276 2.459683 4.282580 4.081679 15 C 3.444340 5.322688 4.815362 4.811170 3.906188 16 C 3.083628 4.196174 3.448523 3.729086 2.562024 17 C 2.713592 3.823411 2.885337 4.149015 3.097917 18 C 2.892943 4.849791 4.181074 5.335166 4.489970 19 O 3.384220 5.657038 5.145426 5.666963 4.846137 20 O 4.339008 6.280783 5.915771 5.436092 4.655507 21 O 3.403012 5.420129 4.823074 6.270179 5.544800 22 H 3.934194 4.438382 3.536423 3.560851 2.070512 23 H 3.382406 3.750321 2.399037 4.353941 3.165513 11 12 13 14 15 11 H 0.000000 12 H 2.488083 0.000000 13 H 4.292705 2.514878 0.000000 14 H 4.857359 4.307366 2.523123 0.000000 15 C 2.921829 3.193170 3.957070 4.432660 0.000000 16 C 2.535578 3.444433 3.902266 3.632031 1.485338 17 C 3.637266 3.902996 3.386636 2.493942 2.334383 18 C 4.409758 3.942320 3.090581 2.903303 2.279077 19 O 4.086356 3.590836 3.545766 4.100107 1.410587 20 O 3.102442 3.438890 4.777171 5.617217 1.266227 21 O 5.528087 4.682755 3.241304 3.026629 3.407041 22 H 2.507488 4.131346 4.857114 4.364022 2.249609 23 H 4.377663 4.844764 4.063032 2.421007 3.344272 16 17 18 19 20 16 C 0.000000 17 C 1.418275 0.000000 18 C 2.333098 1.490578 0.000000 19 O 2.359140 2.361451 1.406386 0.000000 20 O 2.552336 3.591502 3.440286 2.258221 0.000000 21 O 3.545467 2.509162 1.223930 2.231653 4.463087 22 H 1.092813 2.238505 3.349324 3.335853 2.988639 23 H 2.232944 1.091327 2.260562 3.337079 4.582554 21 22 23 21 O 0.000000 22 H 4.546052 0.000000 23 H 2.963748 2.683446 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862947 -0.661843 1.472785 2 6 0 1.251775 -1.371110 0.338468 3 6 0 2.320555 -0.852258 -0.559146 4 6 0 2.456407 0.665635 -0.500178 5 6 0 1.345705 1.324317 0.246003 6 6 0 0.885516 0.731031 1.423181 7 1 0 3.410439 0.907438 0.051571 8 1 0 2.566419 1.119174 -1.519332 9 1 0 3.297072 -1.315004 -0.240923 10 1 0 2.145931 -1.194766 -1.613689 11 1 0 1.030946 -2.449722 0.279661 12 1 0 0.394158 -1.180940 2.323004 13 1 0 0.414727 1.331576 2.215990 14 1 0 1.189288 2.400336 0.065652 15 6 0 -1.509418 -1.102851 -0.239541 16 6 0 -0.302274 -0.728355 -1.019790 17 6 0 -0.246512 0.688639 -1.042645 18 6 0 -1.421648 1.174394 -0.264879 19 8 0 -2.183335 0.070607 0.158689 20 8 0 -2.056394 -2.183843 0.128705 21 8 0 -1.834643 2.273473 0.080758 22 1 0 0.092677 -1.393319 -1.791850 23 1 0 0.195009 1.287728 -1.840860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2493684 0.8539534 0.6493475 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8567272612 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.005139 0.000775 0.010547 Ang= -1.35 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) = -0.458124912778E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003892540 -0.000469343 0.000786676 2 6 0.003021441 -0.001726937 -0.007777534 3 6 0.000895646 0.002591977 0.003299547 4 6 -0.000783487 0.000013297 0.002746809 5 6 0.000268348 0.002284068 -0.006224856 6 6 0.000246483 -0.001536772 -0.000001455 7 1 -0.000264535 0.000966496 -0.000328993 8 1 0.000999453 -0.002873570 -0.002222198 9 1 -0.000319961 -0.000095116 0.000069261 10 1 0.000132346 0.000933989 0.000611664 11 1 0.001743593 -0.000006912 0.001179365 12 1 -0.000004343 -0.000079750 -0.000153301 13 1 0.000172921 0.000023987 -0.000078079 14 1 -0.000107626 0.000522331 0.002879187 15 6 -0.006009761 -0.076585839 -0.016929691 16 6 -0.005400090 -0.001120816 0.003449214 17 6 0.001243856 -0.006058828 0.003057059 18 6 -0.004134505 0.005879983 0.000368124 19 8 0.004791684 -0.006901113 0.002675657 20 8 0.001931328 0.086684669 0.015370113 21 8 0.006149169 -0.002651416 -0.001204148 22 1 -0.000475108 -0.000951806 -0.000704536 23 1 -0.000204310 0.001157422 -0.000867886 ------------------------------------------------------------------- Cartesian Forces: Max 0.086684669 RMS 0.014447919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088037854 RMS 0.006888182 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 --- -0.08511 -0.01009 0.00816 0.01149 0.01158 Eigenvalues --- 0.01268 0.01736 0.01916 0.02141 0.02576 Eigenvalues --- 0.02853 0.03001 0.03388 0.03603 0.03722 Eigenvalues --- 0.03939 0.04095 0.04333 0.04481 0.04871 Eigenvalues --- 0.05178 0.05620 0.06182 0.06400 0.07235 Eigenvalues --- 0.09061 0.09310 0.09972 0.10457 0.11158 Eigenvalues --- 0.11231 0.11369 0.13051 0.14874 0.15278 Eigenvalues --- 0.16281 0.17855 0.19771 0.20931 0.27340 Eigenvalues --- 0.28283 0.31680 0.34427 0.36386 0.38611 Eigenvalues --- 0.39198 0.39410 0.39842 0.40055 0.40599 Eigenvalues --- 0.40922 0.41343 0.43612 0.44086 0.46527 Eigenvalues --- 0.49232 0.51130 0.53112 0.58397 0.67156 Eigenvalues --- 0.72744 0.84234 0.969111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 D68 R17 1 0.60844 0.40300 0.19268 -0.16438 0.15952 D1 D80 D4 A37 D11 1 -0.14696 0.14259 -0.13421 -0.12632 0.12559 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02359 -0.10459 -0.00404 -0.08511 2 R2 -0.02543 0.08695 -0.00455 -0.01009 3 R3 0.00220 0.00213 -0.00433 0.00816 4 R4 0.05666 -0.02061 0.00072 0.01149 5 R5 0.00417 0.00116 -0.00030 0.01158 6 R6 -0.05090 0.60844 0.00069 0.01268 7 R7 0.07292 0.00259 -0.00062 0.01736 8 R8 0.00602 0.00460 -0.00095 0.01916 9 R9 0.00617 0.00016 -0.00039 0.02141 10 R10 0.02171 -0.02005 -0.00137 0.02576 11 R11 0.00613 0.00715 -0.00107 0.02853 12 R12 -0.00917 -0.01447 -0.00076 0.03001 13 R13 0.02050 -0.10300 0.00019 0.03388 14 R14 0.00413 -0.00155 0.00024 0.03603 15 R15 0.02938 0.40300 0.00066 0.03722 16 R16 0.00218 0.00406 0.00114 0.03939 17 R17 0.41290 0.15952 0.00069 0.04095 18 R18 0.02802 0.00722 -0.00104 0.04333 19 R19 0.03442 0.00284 -0.00043 0.04481 20 R20 -0.06829 -0.00054 0.00129 0.04871 21 R21 -0.04361 -0.09637 -0.00043 0.05178 22 R22 0.00380 -0.00774 0.00170 0.05620 23 R23 0.01504 0.00281 -0.00026 0.06182 24 R24 0.00938 -0.01203 0.00070 0.06400 25 R25 0.01877 0.01278 -0.00333 0.07235 26 R26 -0.07932 0.11960 -0.00085 0.09061 27 A1 -0.00848 0.01397 -0.00053 0.09310 28 A2 0.00051 0.02212 -0.00139 0.09972 29 A3 0.00624 -0.03361 0.00139 0.10457 30 A4 -0.03411 0.03926 -0.00558 0.11158 31 A5 -0.01063 0.01468 0.00035 0.11231 32 A6 0.06181 -0.08294 -0.00026 0.11369 33 A7 0.00556 -0.00474 -0.00025 0.13051 34 A8 0.06083 -0.05999 0.00008 0.14874 35 A9 -0.01197 0.00402 0.00348 0.15278 36 A10 -0.03339 0.01193 -0.00319 0.16281 37 A11 0.00877 -0.01949 0.00156 0.17855 38 A12 0.00714 0.00946 -0.00160 0.19771 39 A13 0.00515 -0.01647 0.00562 0.20931 40 A14 0.01687 0.00967 0.00856 0.27340 41 A15 -0.00283 0.00298 0.00462 0.28283 42 A16 -0.02766 0.01908 0.00460 0.31680 43 A17 0.00492 -0.02585 0.00134 0.34427 44 A18 0.04049 0.01519 -0.00255 0.36386 45 A19 0.00817 -0.02405 -0.00023 0.38611 46 A20 -0.01965 0.01646 -0.00030 0.39198 47 A21 -0.00565 -0.00604 0.00040 0.39410 48 A22 -0.03598 0.03526 -0.00243 0.39842 49 A23 -0.00521 -0.00910 -0.00013 0.40055 50 A24 0.07103 -0.03135 -0.00226 0.40599 51 A25 -0.00558 0.01888 -0.00040 0.40922 52 A26 0.05825 -0.02261 0.00000 0.41343 53 A27 -0.00856 -0.06272 -0.00083 0.43612 54 A28 -0.01159 0.01941 0.00205 0.44086 55 A29 0.00792 -0.04009 0.00231 0.46527 56 A30 0.00279 0.02130 0.00380 0.49232 57 A31 -0.02036 0.04104 -0.00247 0.51130 58 A32 -0.04799 -0.01228 0.00682 0.53112 59 A33 0.04099 0.00333 -0.00310 0.58397 60 A34 0.00700 0.00923 -0.00116 0.67156 61 A35 0.11163 -0.02831 0.00519 0.72744 62 A36 0.02448 -0.01177 0.00684 0.84234 63 A37 0.03862 -0.12632 -0.08686 0.96911 64 A38 0.02568 0.01927 0.000001000.00000 65 A39 -0.10336 0.03333 0.000001000.00000 66 A40 -0.01245 0.03663 0.000001000.00000 67 A41 -0.02517 -0.02340 0.000001000.00000 68 A42 0.13827 -0.04066 0.000001000.00000 69 A43 0.09701 -0.03301 0.000001000.00000 70 A44 0.02126 0.01283 0.000001000.00000 71 A45 -0.05668 0.05019 0.000001000.00000 72 A46 -0.07528 -0.01495 0.000001000.00000 73 A47 -0.03523 -0.00931 0.000001000.00000 74 A48 0.02510 -0.01068 0.000001000.00000 75 A49 0.01034 0.01999 0.000001000.00000 76 A50 0.03326 -0.01256 0.000001000.00000 77 A51 -0.07453 0.00402 0.000001000.00000 78 D1 0.14095 -0.14696 0.000001000.00000 79 D2 0.01789 0.00808 0.000001000.00000 80 D3 0.03813 -0.03317 0.000001000.00000 81 D4 0.13039 -0.13421 0.000001000.00000 82 D5 0.00733 0.02083 0.000001000.00000 83 D6 0.02757 -0.02042 0.000001000.00000 84 D7 -0.00576 0.02429 0.000001000.00000 85 D8 -0.01162 0.03079 0.000001000.00000 86 D9 0.00537 0.00583 0.000001000.00000 87 D10 -0.00049 0.01234 0.000001000.00000 88 D11 -0.11912 0.12559 0.000001000.00000 89 D12 -0.12746 0.09925 0.000001000.00000 90 D13 -0.12205 0.09685 0.000001000.00000 91 D14 0.00439 -0.02987 0.000001000.00000 92 D15 -0.00395 -0.05620 0.000001000.00000 93 D16 0.00146 -0.05860 0.000001000.00000 94 D17 -0.01422 -0.00283 0.000001000.00000 95 D18 -0.02256 -0.02917 0.000001000.00000 96 D19 -0.01715 -0.03157 0.000001000.00000 97 D20 -0.09834 0.01797 0.000001000.00000 98 D21 -0.02021 0.02444 0.000001000.00000 99 D22 -0.01373 0.01432 0.000001000.00000 100 D23 -0.08492 0.00204 0.000001000.00000 101 D24 -0.00679 0.00852 0.000001000.00000 102 D25 -0.00031 -0.00161 0.000001000.00000 103 D26 -0.09825 0.01519 0.000001000.00000 104 D27 -0.02013 0.02167 0.000001000.00000 105 D28 -0.01365 0.01155 0.000001000.00000 106 D29 -0.00948 -0.00129 0.000001000.00000 107 D30 -0.01253 -0.03671 0.000001000.00000 108 D31 0.00634 -0.05138 0.000001000.00000 109 D32 -0.00293 0.02680 0.000001000.00000 110 D33 -0.00599 -0.00862 0.000001000.00000 111 D34 0.01288 -0.02328 0.000001000.00000 112 D35 -0.01200 0.02744 0.000001000.00000 113 D36 -0.01506 -0.00798 0.000001000.00000 114 D37 0.00381 -0.02265 0.000001000.00000 115 D38 0.13695 -0.11560 0.000001000.00000 116 D39 0.00886 0.01074 0.000001000.00000 117 D40 0.03617 -0.07959 0.000001000.00000 118 D41 0.14156 -0.07912 0.000001000.00000 119 D42 0.01347 0.04722 0.000001000.00000 120 D43 0.04078 -0.04311 0.000001000.00000 121 D44 0.15368 -0.06706 0.000001000.00000 122 D45 0.02559 0.05928 0.000001000.00000 123 D46 0.05291 -0.03106 0.000001000.00000 124 D47 -0.06677 0.02555 0.000001000.00000 125 D48 -0.04585 -0.02461 0.000001000.00000 126 D49 -0.04267 -0.00114 0.000001000.00000 127 D50 -0.13940 0.10610 0.000001000.00000 128 D51 -0.13402 0.10559 0.000001000.00000 129 D52 -0.00669 -0.01843 0.000001000.00000 130 D53 -0.00131 -0.01894 0.000001000.00000 131 D54 -0.03138 0.06531 0.000001000.00000 132 D55 -0.02600 0.06480 0.000001000.00000 133 D56 0.00589 0.02333 0.000001000.00000 134 D57 0.08030 0.01257 0.000001000.00000 135 D58 0.03384 -0.01243 0.000001000.00000 136 D59 0.01379 -0.00087 0.000001000.00000 137 D60 0.08820 -0.01163 0.000001000.00000 138 D61 0.04174 -0.03663 0.000001000.00000 139 D62 0.01055 -0.00262 0.000001000.00000 140 D63 0.08495 -0.01338 0.000001000.00000 141 D64 0.03849 -0.03838 0.000001000.00000 142 D65 0.16446 -0.05782 0.000001000.00000 143 D66 0.11314 -0.00482 0.000001000.00000 144 D67 0.03438 0.01324 0.000001000.00000 145 D68 0.20237 -0.16438 0.000001000.00000 146 D69 0.11272 0.03581 0.000001000.00000 147 D70 0.03396 0.05386 0.000001000.00000 148 D71 0.20195 -0.12375 0.000001000.00000 149 D72 -0.04719 -0.02658 0.000001000.00000 150 D73 -0.04715 -0.05771 0.000001000.00000 151 D74 0.00150 -0.01577 0.000001000.00000 152 D75 -0.15397 0.03431 0.000001000.00000 153 D76 0.08178 -0.05328 0.000001000.00000 154 D77 0.14623 -0.04458 0.000001000.00000 155 D78 -0.00924 0.00550 0.000001000.00000 156 D79 0.22651 -0.08210 0.000001000.00000 157 D80 -0.06297 0.14259 0.000001000.00000 158 D81 -0.21845 0.19268 0.000001000.00000 159 D82 0.01731 0.10508 0.000001000.00000 160 D83 -0.05338 0.01520 0.000001000.00000 161 D84 -0.03850 0.01510 0.000001000.00000 162 D85 -0.01892 -0.02246 0.000001000.00000 163 D86 -0.00403 -0.02256 0.000001000.00000 164 D87 -0.23889 0.08356 0.000001000.00000 165 D88 -0.22400 0.08347 0.000001000.00000 166 D89 -0.14229 0.03405 0.000001000.00000 167 D90 0.09994 -0.07678 0.000001000.00000 168 D91 0.04157 0.03006 0.000001000.00000 169 D92 0.02955 0.03044 0.000001000.00000 RFO step: Lambda0=1.917540126D-04 Lambda=-1.47046779D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06093892 RMS(Int)= 0.00258484 Iteration 2 RMS(Cart)= 0.00298465 RMS(Int)= 0.00051222 Iteration 3 RMS(Cart)= 0.00000542 RMS(Int)= 0.00051219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63271 0.00344 0.00000 0.01109 0.01127 2.64398 R2 2.63417 -0.00001 0.00000 0.01089 0.01110 2.64526 R3 2.08050 0.00004 0.00000 -0.00044 -0.00044 2.08006 R4 2.81386 0.00229 0.00000 0.00676 0.00695 2.82081 R5 2.08353 0.00044 0.00000 0.00129 0.00129 2.08481 R6 4.08507 -0.00245 0.00000 0.04568 0.04593 4.13100 R7 2.88202 -0.00119 0.00000 -0.00074 -0.00079 2.88123 R8 2.12876 -0.00011 0.00000 -0.00427 -0.00427 2.12449 R9 2.12110 -0.00031 0.00000 0.00437 0.00437 2.12547 R10 2.81836 -0.00009 0.00000 -0.00406 -0.00426 2.81410 R11 2.13219 -0.00011 0.00000 -0.00158 -0.00158 2.13061 R12 2.11824 -0.00048 0.00000 -0.00446 -0.00431 2.11394 R13 2.63853 0.00140 0.00000 0.00607 0.00610 2.64463 R14 2.08282 0.00006 0.00000 -0.00043 -0.00043 2.08239 R15 4.05295 -0.00219 0.00000 -0.01672 -0.01725 4.03569 R16 2.07942 -0.00018 0.00000 -0.00071 -0.00071 2.07872 R17 4.53352 0.00041 0.00000 0.05215 0.05228 4.58580 R18 2.80688 -0.00456 0.00000 0.00376 0.00386 2.81074 R19 2.66562 -0.00670 0.00000 0.00771 0.00788 2.67350 R20 2.39282 -0.08804 0.00000 -0.13762 -0.13762 2.25520 R21 2.68015 -0.00463 0.00000 -0.03687 -0.03720 2.64296 R22 2.06512 -0.00017 0.00000 0.00231 0.00231 2.06742 R23 2.81679 -0.00184 0.00000 -0.00114 -0.00130 2.81549 R24 2.06231 0.00102 0.00000 0.00590 0.00579 2.06810 R25 2.65768 0.00212 0.00000 0.01175 0.01176 2.66944 R26 2.31289 -0.00660 0.00000 0.00131 0.00131 2.31420 A1 2.06601 -0.00047 0.00000 0.00431 0.00393 2.06994 A2 2.10316 0.00016 0.00000 -0.00256 -0.00237 2.10079 A3 2.10077 0.00031 0.00000 -0.00191 -0.00169 2.09908 A4 2.11034 -0.00076 0.00000 0.00851 0.00698 2.11732 A5 2.07782 0.00044 0.00000 0.00343 0.00404 2.08186 A6 1.73105 -0.00176 0.00000 -0.04145 -0.04100 1.69005 A7 2.04035 0.00015 0.00000 -0.02042 -0.01985 2.02050 A8 1.60443 0.00123 0.00000 -0.02078 -0.02133 1.58311 A9 1.68442 0.00106 0.00000 0.08797 0.08849 1.77291 A10 1.96864 -0.00016 0.00000 -0.00024 -0.00281 1.96583 A11 1.88471 0.00020 0.00000 0.02258 0.02285 1.90756 A12 1.92662 0.00049 0.00000 -0.01949 -0.01904 1.90758 A13 1.89727 0.00058 0.00000 0.02438 0.02519 1.92246 A14 1.93252 -0.00105 0.00000 -0.02184 -0.02189 1.91063 A15 1.84930 -0.00003 0.00000 -0.00345 -0.00341 1.84588 A16 1.97422 0.00102 0.00000 0.00345 0.00139 1.97561 A17 1.88338 0.00041 0.00000 0.02137 0.02220 1.90558 A18 1.95658 -0.00194 0.00000 -0.03772 -0.03692 1.91966 A19 1.86544 -0.00046 0.00000 -0.00858 -0.00822 1.85722 A20 1.92761 0.00026 0.00000 0.01106 0.01132 1.93893 A21 1.84930 0.00076 0.00000 0.01291 0.01281 1.86211 A22 2.07101 -0.00024 0.00000 -0.01945 -0.01986 2.05115 A23 2.04315 -0.00013 0.00000 -0.00423 -0.00476 2.03839 A24 1.69246 0.00067 0.00000 0.01536 0.01484 1.70730 A25 2.10135 0.00014 0.00000 0.00423 0.00381 2.10516 A26 1.70717 -0.00133 0.00000 -0.00457 -0.00469 1.70247 A27 1.65658 0.00126 0.00000 0.03990 0.04028 1.69686 A28 2.04871 0.00028 0.00000 0.00377 0.00322 2.05193 A29 2.10921 -0.00010 0.00000 -0.00386 -0.00358 2.10563 A30 2.11362 -0.00020 0.00000 0.00026 0.00053 2.11415 A31 1.62409 -0.00014 0.00000 -0.03717 -0.03753 1.58656 A32 1.90375 0.00279 0.00000 -0.00888 -0.00957 1.89418 A33 2.37327 -0.00363 0.00000 -0.05481 -0.05448 2.31879 A34 2.00613 0.00085 0.00000 0.06376 0.06409 2.07022 A35 1.75099 0.00019 0.00000 0.03879 0.03956 1.79056 A36 1.85347 0.00105 0.00000 0.00493 0.00324 1.85671 A37 1.57396 -0.00052 0.00000 -0.03282 -0.03242 1.54154 A38 1.86745 -0.00014 0.00000 0.01284 0.01234 1.87979 A39 2.10763 0.00015 0.00000 -0.01310 -0.01263 2.09500 A40 2.19241 -0.00032 0.00000 -0.00312 -0.00311 2.18930 A41 1.89192 0.00097 0.00000 0.01311 0.01232 1.90424 A42 1.74688 -0.00040 0.00000 -0.02097 -0.02069 1.72619 A43 1.54721 -0.00003 0.00000 -0.00486 -0.00466 1.54255 A44 1.86104 0.00018 0.00000 0.00575 0.00577 1.86681 A45 2.18481 -0.00052 0.00000 0.00670 0.00656 2.19136 A46 2.11964 0.00006 0.00000 -0.00694 -0.00681 2.11283 A47 1.90536 -0.00103 0.00000 -0.00311 -0.00424 1.90112 A48 2.35466 -0.00038 0.00000 -0.00966 -0.00918 2.34548 A49 2.02303 0.00141 0.00000 0.01307 0.01355 2.03658 A50 1.88507 -0.00171 0.00000 -0.00123 -0.00235 1.88273 A51 1.83726 -0.00042 0.00000 0.02593 0.02460 1.86185 D1 0.59441 0.00013 0.00000 -0.04515 -0.04563 0.54878 D2 -2.90711 -0.00036 0.00000 -0.07622 -0.07684 -2.98395 D3 -1.11331 -0.00005 0.00000 0.00350 0.00378 -1.10953 D4 -2.72068 0.00018 0.00000 -0.04636 -0.04663 -2.76730 D5 0.06099 -0.00030 0.00000 -0.07744 -0.07783 -0.01684 D6 1.85479 0.00000 0.00000 0.00229 0.00279 1.85757 D7 -0.03925 0.00021 0.00000 -0.01341 -0.01324 -0.05250 D8 2.94069 0.00006 0.00000 -0.01218 -0.01204 2.92865 D9 -3.00759 0.00017 0.00000 -0.01213 -0.01218 -3.01978 D10 -0.02765 0.00002 0.00000 -0.01090 -0.01098 -0.03863 D11 -0.44953 -0.00065 0.00000 0.11657 0.11602 -0.33352 D12 1.64738 0.00012 0.00000 0.16210 0.16198 1.80936 D13 -2.62162 0.00046 0.00000 0.16031 0.16032 -2.46130 D14 3.04458 -0.00024 0.00000 0.14244 0.14168 -3.09692 D15 -1.14169 0.00053 0.00000 0.18797 0.18765 -0.95405 D16 0.87250 0.00088 0.00000 0.18618 0.18599 1.05848 D17 1.32899 -0.00208 0.00000 0.05630 0.05557 1.38456 D18 -2.85728 -0.00131 0.00000 0.10183 0.10153 -2.75574 D19 -0.84309 -0.00097 0.00000 0.10004 0.09987 -0.74322 D20 -0.96282 0.00053 0.00000 0.03427 0.03441 -0.92841 D21 0.97874 0.00077 0.00000 0.06456 0.06476 1.04350 D22 -3.08095 0.00047 0.00000 0.05028 0.05058 -3.03037 D23 -3.08767 0.00129 0.00000 0.03573 0.03581 -3.05186 D24 -1.14612 0.00153 0.00000 0.06603 0.06616 -1.07996 D25 1.07738 0.00123 0.00000 0.05174 0.05198 1.12935 D26 1.14725 0.00085 0.00000 0.05088 0.05066 1.19791 D27 3.08881 0.00109 0.00000 0.08118 0.08101 -3.11336 D28 -0.97088 0.00079 0.00000 0.06690 0.06683 -0.90405 D29 -0.17897 0.00047 0.00000 -0.12671 -0.12668 -0.30565 D30 1.88086 0.00078 0.00000 -0.12129 -0.12133 1.75953 D31 -2.37249 0.00087 0.00000 -0.11365 -0.11346 -2.48595 D32 -2.26865 -0.00008 0.00000 -0.17140 -0.17151 -2.44015 D33 -0.20882 0.00023 0.00000 -0.16598 -0.16615 -0.37498 D34 1.82101 0.00032 0.00000 -0.15834 -0.15829 1.66272 D35 1.98988 0.00020 0.00000 -0.16927 -0.16948 1.82040 D36 -2.23348 0.00051 0.00000 -0.16384 -0.16412 -2.39760 D37 -0.20365 0.00060 0.00000 -0.15621 -0.15626 -0.35991 D38 0.71772 0.00019 0.00000 0.07780 0.07746 0.79519 D39 -2.80876 -0.00038 0.00000 0.02603 0.02636 -2.78240 D40 -1.07788 0.00140 0.00000 0.07896 0.07941 -0.99846 D41 -1.35254 -0.00061 0.00000 0.05508 0.05467 -1.29786 D42 1.40417 -0.00117 0.00000 0.00331 0.00357 1.40774 D43 3.13505 0.00061 0.00000 0.05624 0.05662 -3.09151 D44 2.92671 -0.00139 0.00000 0.03894 0.03833 2.96504 D45 -0.59978 -0.00196 0.00000 -0.01282 -0.01277 -0.61255 D46 1.13111 -0.00018 0.00000 0.04011 0.04028 1.17139 D47 1.52392 0.00097 0.00000 -0.04391 -0.04540 1.47852 D48 -0.69486 0.00090 0.00000 -0.02802 -0.02783 -0.72270 D49 -2.70896 0.00089 0.00000 -0.03047 -0.03100 -2.73996 D50 -0.62464 -0.00029 0.00000 -0.00019 0.00018 -0.62446 D51 2.67903 -0.00015 0.00000 -0.00103 -0.00063 2.67840 D52 2.91502 0.00036 0.00000 0.05550 0.05553 2.97055 D53 -0.06450 0.00049 0.00000 0.05466 0.05473 -0.00977 D54 1.16245 -0.00035 0.00000 0.01000 0.00959 1.17204 D55 -1.81707 -0.00021 0.00000 0.00916 0.00879 -1.80828 D56 1.08206 -0.00052 0.00000 0.04252 0.04202 1.12408 D57 3.02705 -0.00018 0.00000 0.04411 0.04332 3.07038 D58 -1.13162 -0.00016 0.00000 0.03437 0.03407 -1.09755 D59 -1.01752 -0.00013 0.00000 0.06010 0.06021 -0.95731 D60 0.92747 0.00020 0.00000 0.06169 0.06151 0.98898 D61 3.05198 0.00022 0.00000 0.05195 0.05226 3.10424 D62 -3.14038 -0.00030 0.00000 0.04806 0.04819 -3.09219 D63 -1.19538 0.00003 0.00000 0.04966 0.04950 -1.14589 D64 0.92912 0.00005 0.00000 0.03991 0.04024 0.96937 D65 -0.21648 -0.00054 0.00000 0.05600 0.05570 -0.16078 D66 1.96237 0.00043 0.00000 -0.01590 -0.01654 1.94583 D67 0.03171 -0.00074 0.00000 -0.04058 -0.04070 -0.00899 D68 -2.63762 -0.00004 0.00000 -0.03422 -0.03428 -2.67190 D69 -1.18873 0.00074 0.00000 -0.00607 -0.00671 -1.19544 D70 -3.11939 -0.00043 0.00000 -0.03075 -0.03087 3.13292 D71 0.49447 0.00028 0.00000 -0.02439 -0.02445 0.47001 D72 -0.05813 0.00128 0.00000 0.07420 0.07386 0.01573 D73 3.09075 0.00107 0.00000 0.06730 0.06631 -3.12613 D74 0.01443 -0.00048 0.00000 -0.07329 -0.07377 -0.05934 D75 -1.85271 -0.00051 0.00000 -0.05750 -0.05797 -1.91068 D76 1.79073 -0.00001 0.00000 -0.06609 -0.06685 1.72388 D77 1.87312 0.00010 0.00000 -0.02291 -0.02287 1.85025 D78 0.00599 0.00007 0.00000 -0.00712 -0.00707 -0.00109 D79 -2.63376 0.00057 0.00000 -0.01571 -0.01595 -2.64971 D80 -1.77011 -0.00048 0.00000 -0.03279 -0.03266 -1.80277 D81 2.64594 -0.00051 0.00000 -0.01700 -0.01686 2.62908 D82 0.00619 -0.00001 0.00000 -0.02559 -0.02574 -0.01955 D83 -2.01093 -0.00017 0.00000 0.04506 0.04587 -1.96506 D84 1.11165 0.00000 0.00000 0.06608 0.06664 1.17828 D85 -0.04197 0.00079 0.00000 0.05284 0.05282 0.01086 D86 3.08061 0.00096 0.00000 0.07386 0.07359 -3.12898 D87 2.62065 0.00011 0.00000 0.06562 0.06567 2.68632 D88 -0.53996 0.00027 0.00000 0.08664 0.08644 -0.45352 D89 -1.33370 -0.00083 0.00000 -0.04749 -0.04672 -1.38042 D90 2.37866 -0.00026 0.00000 -0.06136 -0.06077 2.31789 D91 0.06193 -0.00135 0.00000 -0.07857 -0.07840 -0.01646 D92 -3.06469 -0.00146 0.00000 -0.09488 -0.09477 3.12373 Item Value Threshold Converged? Maximum Force 0.088038 0.000450 NO RMS Force 0.006888 0.000300 NO Maximum Displacement 0.238879 0.001800 NO RMS Displacement 0.061010 0.001200 NO Predicted change in Energy=-1.169929D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.566228 1.152976 0.521618 2 6 0 -0.263661 1.143387 0.010931 3 6 0 0.634035 2.327515 0.152928 4 6 0 -0.131423 3.611450 0.453331 5 6 0 -1.583645 3.515948 0.137866 6 6 0 -2.262576 2.366738 0.558469 7 1 0 -0.059066 3.836571 1.555726 8 1 0 0.341073 4.472508 -0.082113 9 1 0 1.387591 2.127404 0.962869 10 1 0 1.229125 2.458280 -0.792498 11 1 0 0.240357 0.177677 -0.163715 12 1 0 -2.088466 0.207113 0.731849 13 1 0 -3.343516 2.387043 0.761391 14 1 0 -2.123851 4.465357 -0.007411 15 6 0 -1.820134 0.751624 -2.404138 16 6 0 -0.778796 1.744349 -2.026768 17 6 0 -1.399258 2.993611 -1.924642 18 6 0 -2.840926 2.789990 -2.240726 19 8 0 -3.061585 1.421419 -2.512356 20 8 0 -1.784121 -0.422697 -2.613620 21 8 0 -3.815376 3.528497 -2.309703 22 1 0 0.265420 1.575653 -2.306166 23 1 0 -0.915166 3.960358 -2.094190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399133 0.000000 3 C 2.521235 1.492709 0.000000 4 C 2.847354 2.510885 1.524683 0.000000 5 C 2.393993 2.717999 2.516089 1.489157 0.000000 6 C 1.399813 2.406667 2.925125 2.470258 1.399477 7 H 3.246936 3.111510 2.173818 1.127471 2.106530 8 H 3.875768 3.384879 2.177629 1.118648 2.160541 9 H 3.141537 2.145019 1.124231 2.183901 3.381853 10 H 3.353314 2.145426 1.124750 2.175541 3.145777 11 H 2.164402 1.103236 2.208404 3.508527 3.816017 12 H 1.100721 2.173993 3.499037 3.936636 3.399418 13 H 2.176963 3.405199 4.024262 3.451321 2.181824 14 H 3.400394 3.807378 3.493137 2.216125 1.101955 15 C 2.964051 2.899766 3.878783 4.381264 3.762871 16 C 2.732040 2.186032 2.662188 3.171128 2.910668 17 C 3.065943 2.908497 2.982325 2.764758 2.135597 18 C 3.454738 3.797835 4.244857 3.908215 2.786659 19 O 3.393104 3.777917 4.645681 4.709287 3.687145 20 O 3.515671 3.413603 4.589654 5.330285 4.808720 21 O 4.326447 4.867111 5.225338 4.605729 3.312306 22 H 3.395578 2.415723 2.597752 3.452068 3.627268 23 H 3.892008 3.576495 3.180525 2.688095 2.372012 6 7 8 9 10 6 C 0.000000 7 H 2.830262 0.000000 8 H 3.409340 1.801956 0.000000 9 H 3.680290 2.316365 2.772490 0.000000 10 H 3.745059 3.012189 2.313092 1.793294 0.000000 11 H 3.402677 4.053842 4.296787 2.527206 2.564017 12 H 2.173558 4.239127 4.975820 3.977921 4.289265 13 H 1.100010 3.676916 4.317043 4.742508 4.829979 14 H 2.177995 2.664977 2.466066 4.328705 3.985871 15 C 3.403144 5.319660 4.889539 4.849639 3.848121 16 C 3.045065 4.210661 3.532512 3.711858 2.462695 17 C 2.702615 3.823567 2.934417 4.105431 2.911482 18 C 2.889485 4.821527 4.197093 5.346250 4.332748 19 O 3.310893 5.603336 5.176225 5.689531 4.737423 20 O 4.251119 6.204887 5.906607 5.417937 4.549303 21 O 3.462265 5.398732 4.809301 6.304256 5.375338 22 H 3.901629 4.486786 3.652931 3.500040 1.999737 23 H 3.375165 3.751016 2.426703 4.243586 2.923803 11 12 13 14 15 11 H 0.000000 12 H 2.495259 0.000000 13 H 4.310599 2.515575 0.000000 14 H 4.898786 4.322082 2.529432 0.000000 15 C 3.097504 3.194199 3.875031 4.430390 0.000000 16 C 2.638959 3.418815 3.842483 3.645663 1.487379 17 C 3.703875 3.911077 3.370881 2.523261 2.330999 18 C 4.542297 4.009196 3.070451 2.882489 2.285532 19 O 4.238612 3.598106 3.424812 4.052117 1.414757 20 O 3.234346 3.417813 4.660156 5.549848 1.193402 21 O 5.681745 4.823365 3.310164 3.006578 3.420663 22 H 2.558332 4.079609 4.805484 4.398099 2.244584 23 H 4.401209 4.842518 4.065286 2.463858 3.348285 16 17 18 19 20 16 C 0.000000 17 C 1.398592 0.000000 18 C 2.321965 1.489891 0.000000 19 O 2.356099 2.362313 1.412608 0.000000 20 O 2.459911 3.506275 3.402535 2.245647 0.000000 21 O 3.533278 2.504396 1.224624 2.247009 4.453122 22 H 1.094033 2.219757 3.335908 3.336954 2.878984 23 H 2.221224 1.094391 2.258270 3.350849 4.498451 21 22 23 21 O 0.000000 22 H 4.523993 0.000000 23 H 2.940097 2.669370 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.909220 -0.713835 1.449870 2 6 0 1.338934 -1.370613 0.291612 3 6 0 2.329286 -0.744403 -0.633182 4 6 0 2.433134 0.765276 -0.446796 5 6 0 1.275198 1.346635 0.287231 6 6 0 0.842951 0.684386 1.441841 7 1 0 3.349601 1.000674 0.166283 8 1 0 2.572916 1.264246 -1.438191 9 1 0 3.334777 -1.223525 -0.480452 10 1 0 2.040727 -0.971956 -1.696204 11 1 0 1.254030 -2.468910 0.231079 12 1 0 0.476355 -1.285006 2.285320 13 1 0 0.327719 1.225910 2.248879 14 1 0 1.098386 2.426892 0.160402 15 6 0 -1.506780 -1.136961 -0.214313 16 6 0 -0.308039 -0.731539 -0.995945 17 6 0 -0.269499 0.666294 -1.021136 18 6 0 -1.451472 1.147585 -0.252323 19 8 0 -2.168820 0.031076 0.231702 20 8 0 -1.965361 -2.199887 0.075690 21 8 0 -1.900130 2.252483 0.026263 22 1 0 0.086977 -1.391137 -1.774277 23 1 0 0.175401 1.276484 -1.813238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2527899 0.8587251 0.6515147 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 468.6390210722 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 -0.010663 -0.001997 -0.013962 Ang= -2.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.471377509403E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-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 0.005035858 0.003049803 -0.003623363 2 6 -0.005654818 0.000859124 0.003852299 3 6 -0.002058801 0.001517688 0.000011935 4 6 0.003614185 -0.001352565 0.001043712 5 6 -0.003870167 -0.004065774 0.002687779 6 6 0.003997041 -0.000455718 -0.002450821 7 1 0.001240066 0.000146043 -0.000269536 8 1 0.000193236 0.000630059 -0.001739116 9 1 -0.002187371 0.000309265 0.001455332 10 1 0.002313881 0.000942995 0.002083899 11 1 -0.000899920 0.001030338 -0.002460256 12 1 0.000236412 0.000304960 0.000006158 13 1 0.000273710 -0.000007956 -0.000103763 14 1 -0.000549211 -0.000366260 0.000546605 15 6 0.000304930 0.057398590 0.013030708 16 6 0.007844358 -0.005682793 -0.000968215 17 6 -0.004330751 0.009846953 0.000970795 18 6 -0.006905053 0.001363501 -0.000691031 19 8 0.000430476 0.002228268 -0.000240327 20 8 -0.004540572 -0.058950659 -0.012255095 21 8 0.006776029 -0.006989044 -0.000086478 22 1 -0.000492680 -0.001905042 -0.000468932 23 1 -0.000770838 0.000148222 -0.000332290 ------------------------------------------------------------------- Cartesian Forces: Max 0.058950659 RMS 0.010554944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060022248 RMS 0.004944681 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 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 --- -0.08499 -0.00366 0.00740 0.01156 0.01161 Eigenvalues --- 0.01285 0.01740 0.01956 0.02142 0.02571 Eigenvalues --- 0.02850 0.02999 0.03388 0.03609 0.03747 Eigenvalues --- 0.03944 0.04098 0.04346 0.04488 0.04891 Eigenvalues --- 0.05183 0.05625 0.06187 0.06409 0.07268 Eigenvalues --- 0.09071 0.09302 0.09948 0.10462 0.11228 Eigenvalues --- 0.11353 0.11373 0.13061 0.14883 0.15330 Eigenvalues --- 0.16230 0.17966 0.19772 0.21066 0.27552 Eigenvalues --- 0.28351 0.31682 0.34385 0.36278 0.38595 Eigenvalues --- 0.39198 0.39406 0.39842 0.40050 0.40579 Eigenvalues --- 0.40910 0.41345 0.43641 0.44041 0.46528 Eigenvalues --- 0.49089 0.51169 0.53097 0.58331 0.67179 Eigenvalues --- 0.72744 0.84480 1.012691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 D68 R17 1 0.60701 0.40309 0.19399 -0.16325 0.16077 D1 D80 D4 D11 A37 1 -0.14809 0.14480 -0.13506 0.12502 -0.12398 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02403 -0.10326 -0.00108 -0.08499 2 R2 -0.02508 0.08853 -0.00020 -0.00366 3 R3 0.00249 0.00215 -0.00197 0.00740 4 R4 0.05745 -0.02316 -0.00031 0.01156 5 R5 0.00450 0.00108 0.00021 0.01161 6 R6 -0.04318 0.60701 -0.00075 0.01285 7 R7 0.07296 0.00307 0.00023 0.01740 8 R8 0.00637 0.00460 0.00165 0.01956 9 R9 0.00680 0.00004 -0.00023 0.02142 10 R10 0.01941 -0.01914 -0.00060 0.02571 11 R11 0.00660 0.00714 -0.00110 0.02850 12 R12 -0.00632 -0.01561 -0.00037 0.02999 13 R13 0.01902 -0.10390 0.00094 0.03388 14 R14 0.00439 -0.00155 -0.00114 0.03609 15 R15 0.03269 0.40309 -0.00174 0.03747 16 R16 0.00245 0.00407 0.00007 0.03944 17 R17 0.42361 0.16077 0.00005 0.04098 18 R18 0.02885 0.00676 0.00048 0.04346 19 R19 0.03386 0.00171 0.00118 0.04488 20 R20 -0.07421 0.00377 -0.00101 0.04891 21 R21 -0.04245 -0.09775 0.00022 0.05183 22 R22 0.00407 -0.00788 0.00011 0.05625 23 R23 0.01571 0.00320 0.00027 0.06187 24 R24 0.00934 -0.01078 -0.00119 0.06409 25 R25 0.01775 0.01292 0.00124 0.07268 26 R26 -0.08047 0.11883 -0.00031 0.09071 27 A1 -0.00738 0.01510 0.00061 0.09302 28 A2 -0.00002 0.02161 -0.00248 0.09948 29 A3 0.00559 -0.03416 -0.00083 0.10462 30 A4 -0.02973 0.03444 0.00032 0.11228 31 A5 -0.01391 0.01853 0.00677 0.11353 32 A6 0.06161 -0.08083 0.00130 0.11373 33 A7 0.00130 0.00033 -0.00069 0.13061 34 A8 0.05776 -0.05955 0.00303 0.14883 35 A9 -0.00946 0.00202 -0.00283 0.15330 36 A10 -0.03266 0.00951 0.00246 0.16230 37 A11 0.01130 -0.01822 -0.00724 0.17966 38 A12 0.00446 0.01100 -0.00219 0.19772 39 A13 0.00653 -0.01652 -0.00811 0.21066 40 A14 0.01534 0.01184 -0.01043 0.27552 41 A15 -0.00305 0.00211 -0.00560 0.28351 42 A16 -0.02990 0.02239 -0.00311 0.31682 43 A17 0.00613 -0.02745 -0.00061 0.34385 44 A18 0.04017 0.01551 0.00625 0.36278 45 A19 0.00877 -0.02444 -0.00175 0.38595 46 A20 -0.01967 0.01542 -0.00044 0.39198 47 A21 -0.00503 -0.00556 0.00078 0.39406 48 A22 -0.03714 0.03610 0.00300 0.39842 49 A23 -0.00928 -0.00696 -0.00093 0.40050 50 A24 0.07227 -0.03000 0.00353 0.40579 51 A25 -0.00808 0.02292 0.00050 0.40910 52 A26 0.05987 -0.02403 0.00051 0.41345 53 A27 -0.00822 -0.06350 0.00285 0.43641 54 A28 -0.01227 0.01792 0.00168 0.44041 55 A29 0.00813 -0.03932 -0.00307 0.46528 56 A30 0.00317 0.02209 0.00151 0.49089 57 A31 -0.02373 0.04112 0.00751 0.51169 58 A32 -0.04595 -0.01213 -0.00350 0.53097 59 A33 0.03830 0.00561 -0.00093 0.58331 60 A34 0.00765 0.00650 -0.00435 0.67179 61 A35 0.11067 -0.03082 -0.00076 0.72744 62 A36 0.02308 -0.01316 -0.01406 0.84480 63 A37 0.03895 -0.12398 0.05817 1.01269 64 A38 0.02492 0.02093 0.000001000.00000 65 A39 -0.10292 0.03470 0.000001000.00000 66 A40 -0.01295 0.03480 0.000001000.00000 67 A41 -0.02470 -0.02499 0.000001000.00000 68 A42 0.13544 -0.03875 0.000001000.00000 69 A43 0.09641 -0.03365 0.000001000.00000 70 A44 0.02154 0.01186 0.000001000.00000 71 A45 -0.05834 0.05143 0.000001000.00000 72 A46 -0.06949 -0.01646 0.000001000.00000 73 A47 -0.03401 -0.00828 0.000001000.00000 74 A48 0.02505 -0.01069 0.000001000.00000 75 A49 0.00894 0.01897 0.000001000.00000 76 A50 0.03427 -0.01182 0.000001000.00000 77 A51 -0.07930 0.00669 0.000001000.00000 78 D1 0.13964 -0.14809 0.000001000.00000 79 D2 0.01507 0.00917 0.000001000.00000 80 D3 0.03819 -0.03339 0.000001000.00000 81 D4 0.12856 -0.13506 0.000001000.00000 82 D5 0.00399 0.02220 0.000001000.00000 83 D6 0.02710 -0.02036 0.000001000.00000 84 D7 -0.00618 0.02422 0.000001000.00000 85 D8 -0.01260 0.03126 0.000001000.00000 86 D9 0.00547 0.00546 0.000001000.00000 87 D10 -0.00095 0.01250 0.000001000.00000 88 D11 -0.11550 0.12502 0.000001000.00000 89 D12 -0.12135 0.09721 0.000001000.00000 90 D13 -0.11628 0.09574 0.000001000.00000 91 D14 0.00786 -0.03055 0.000001000.00000 92 D15 0.00202 -0.05836 0.000001000.00000 93 D16 0.00709 -0.05983 0.000001000.00000 94 D17 -0.01054 -0.00315 0.000001000.00000 95 D18 -0.01638 -0.03096 0.000001000.00000 96 D19 -0.01131 -0.03243 0.000001000.00000 97 D20 -0.09944 0.02075 0.000001000.00000 98 D21 -0.01760 0.02628 0.000001000.00000 99 D22 -0.01370 0.01801 0.000001000.00000 100 D23 -0.08340 0.00191 0.000001000.00000 101 D24 -0.00156 0.00744 0.000001000.00000 102 D25 0.00234 -0.00082 0.000001000.00000 103 D26 -0.09721 0.01534 0.000001000.00000 104 D27 -0.01538 0.02087 0.000001000.00000 105 D28 -0.01147 0.01260 0.000001000.00000 106 D29 -0.01345 0.00051 0.000001000.00000 107 D30 -0.01703 -0.03466 0.000001000.00000 108 D31 0.00347 -0.04848 0.000001000.00000 109 D32 -0.00996 0.02934 0.000001000.00000 110 D33 -0.01355 -0.00583 0.000001000.00000 111 D34 0.00696 -0.01966 0.000001000.00000 112 D35 -0.01890 0.02937 0.000001000.00000 113 D36 -0.02249 -0.00580 0.000001000.00000 114 D37 -0.00198 -0.01963 0.000001000.00000 115 D38 0.14096 -0.11681 0.000001000.00000 116 D39 0.01271 0.00962 0.000001000.00000 117 D40 0.04045 -0.08139 0.000001000.00000 118 D41 0.14510 -0.07979 0.000001000.00000 119 D42 0.01685 0.04664 0.000001000.00000 120 D43 0.04459 -0.04437 0.000001000.00000 121 D44 0.15617 -0.06716 0.000001000.00000 122 D45 0.02792 0.05927 0.000001000.00000 123 D46 0.05566 -0.03174 0.000001000.00000 124 D47 -0.06866 0.02768 0.000001000.00000 125 D48 -0.04531 -0.02419 0.000001000.00000 126 D49 -0.04270 0.00010 0.000001000.00000 127 D50 -0.13897 0.10586 0.000001000.00000 128 D51 -0.13299 0.10474 0.000001000.00000 129 D52 -0.00488 -0.01805 0.000001000.00000 130 D53 0.00110 -0.01917 0.000001000.00000 131 D54 -0.03107 0.06682 0.000001000.00000 132 D55 -0.02509 0.06571 0.000001000.00000 133 D56 0.00694 0.02602 0.000001000.00000 134 D57 0.08193 0.01465 0.000001000.00000 135 D58 0.03584 -0.01003 0.000001000.00000 136 D59 0.01498 0.00108 0.000001000.00000 137 D60 0.08996 -0.01029 0.000001000.00000 138 D61 0.04388 -0.03497 0.000001000.00000 139 D62 0.01130 -0.00199 0.000001000.00000 140 D63 0.08628 -0.01337 0.000001000.00000 141 D64 0.04020 -0.03804 0.000001000.00000 142 D65 0.16649 -0.05615 0.000001000.00000 143 D66 0.11533 -0.00705 0.000001000.00000 144 D67 0.03234 0.01324 0.000001000.00000 145 D68 0.19950 -0.16325 0.000001000.00000 146 D69 0.11596 0.03317 0.000001000.00000 147 D70 0.03297 0.05346 0.000001000.00000 148 D71 0.20013 -0.12303 0.000001000.00000 149 D72 -0.04336 -0.02782 0.000001000.00000 150 D73 -0.04387 -0.06141 0.000001000.00000 151 D74 -0.00096 -0.01161 0.000001000.00000 152 D75 -0.15438 0.03759 0.000001000.00000 153 D76 0.07771 -0.05035 0.000001000.00000 154 D77 0.14511 -0.04344 0.000001000.00000 155 D78 -0.00831 0.00575 0.000001000.00000 156 D79 0.22379 -0.08219 0.000001000.00000 157 D80 -0.06390 0.14480 0.000001000.00000 158 D81 -0.21732 0.19399 0.000001000.00000 159 D82 0.01477 0.10605 0.000001000.00000 160 D83 -0.05206 0.01605 0.000001000.00000 161 D84 -0.03603 0.01571 0.000001000.00000 162 D85 -0.01840 -0.02303 0.000001000.00000 163 D86 -0.00237 -0.02337 0.000001000.00000 164 D87 -0.23569 0.08281 0.000001000.00000 165 D88 -0.21965 0.08246 0.000001000.00000 166 D89 -0.14546 0.03758 0.000001000.00000 167 D90 0.09330 -0.07272 0.000001000.00000 168 D91 0.03834 0.03147 0.000001000.00000 169 D92 0.02554 0.03171 0.000001000.00000 RFO step: Lambda0=1.380342093D-05 Lambda=-6.38990731D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07476948 RMS(Int)= 0.00307972 Iteration 2 RMS(Cart)= 0.00376701 RMS(Int)= 0.00070663 Iteration 3 RMS(Cart)= 0.00001172 RMS(Int)= 0.00070653 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00070653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64398 -0.00700 0.00000 -0.01801 -0.01763 2.62635 R2 2.64526 -0.00332 0.00000 -0.00772 -0.00694 2.63832 R3 2.08006 -0.00037 0.00000 0.00073 0.00073 2.08079 R4 2.82081 0.00141 0.00000 0.00039 0.00040 2.82121 R5 2.08481 -0.00092 0.00000 -0.00043 -0.00043 2.08439 R6 4.13100 -0.00102 0.00000 0.02111 0.02101 4.15201 R7 2.88123 -0.00217 0.00000 -0.01000 -0.01003 2.87121 R8 2.12449 -0.00047 0.00000 -0.00306 -0.00306 2.12143 R9 2.12547 -0.00042 0.00000 0.00113 0.00113 2.12660 R10 2.81410 0.00153 0.00000 0.00627 0.00586 2.81996 R11 2.13061 -0.00015 0.00000 -0.00069 -0.00069 2.12992 R12 2.11394 0.00133 0.00000 0.00347 0.00371 2.11765 R13 2.64463 -0.00479 0.00000 -0.01514 -0.01478 2.62985 R14 2.08239 -0.00012 0.00000 -0.00045 -0.00045 2.08194 R15 4.03569 -0.00068 0.00000 -0.01475 -0.01543 4.02026 R16 2.07872 -0.00029 0.00000 0.00050 0.00050 2.07922 R17 4.58580 0.00191 0.00000 0.06073 0.06117 4.64697 R18 2.81074 0.00477 0.00000 0.00191 0.00191 2.81265 R19 2.67350 -0.00108 0.00000 -0.02986 -0.02948 2.64403 R20 2.25520 0.06002 0.00000 0.08635 0.08635 2.34155 R21 2.64296 0.00787 0.00000 0.03617 0.03503 2.67799 R22 2.06742 -0.00006 0.00000 -0.00199 -0.00199 2.06543 R23 2.81549 0.00042 0.00000 0.00182 0.00164 2.81712 R24 2.06810 0.00038 0.00000 -0.00590 -0.00602 2.06208 R25 2.66944 -0.00382 0.00000 -0.01099 -0.01077 2.65868 R26 2.31420 -0.00960 0.00000 -0.01070 -0.01070 2.30350 A1 2.06994 0.00215 0.00000 0.00520 0.00457 2.07451 A2 2.10079 -0.00111 0.00000 -0.00103 -0.00074 2.10005 A3 2.09908 -0.00096 0.00000 -0.00474 -0.00445 2.09463 A4 2.11732 -0.00086 0.00000 0.00723 0.00626 2.12358 A5 2.08186 0.00000 0.00000 0.00159 0.00206 2.08391 A6 1.69005 -0.00059 0.00000 -0.02335 -0.02363 1.66641 A7 2.02050 0.00096 0.00000 -0.01214 -0.01156 2.00894 A8 1.58311 0.00207 0.00000 -0.01002 -0.01050 1.57260 A9 1.77291 -0.00176 0.00000 0.04361 0.04424 1.81715 A10 1.96583 -0.00037 0.00000 -0.00267 -0.00503 1.96080 A11 1.90756 0.00054 0.00000 0.01249 0.01339 1.92095 A12 1.90758 0.00088 0.00000 -0.00205 -0.00167 1.90591 A13 1.92246 -0.00096 0.00000 0.00372 0.00454 1.92700 A14 1.91063 0.00008 0.00000 -0.01260 -0.01209 1.89854 A15 1.84588 -0.00014 0.00000 0.00135 0.00100 1.84688 A16 1.97561 -0.00023 0.00000 -0.01559 -0.01728 1.95833 A17 1.90558 -0.00098 0.00000 0.00025 0.00069 1.90627 A18 1.91966 0.00102 0.00000 -0.00329 -0.00236 1.91730 A19 1.85722 0.00033 0.00000 -0.00233 -0.00207 1.85514 A20 1.93893 -0.00065 0.00000 0.01469 0.01481 1.95373 A21 1.86211 0.00051 0.00000 0.00749 0.00733 1.86944 A22 2.05115 -0.00054 0.00000 -0.01243 -0.01288 2.03828 A23 2.03839 0.00028 0.00000 0.00315 0.00288 2.04127 A24 1.70730 0.00092 0.00000 0.00811 0.00704 1.71434 A25 2.10516 0.00034 0.00000 -0.00928 -0.00943 2.09573 A26 1.70247 -0.00072 0.00000 0.00831 0.00856 1.71103 A27 1.69686 -0.00033 0.00000 0.02540 0.02598 1.72284 A28 2.05193 0.00046 0.00000 0.00103 0.00046 2.05238 A29 2.10563 -0.00016 0.00000 -0.00232 -0.00211 2.10352 A30 2.11415 -0.00024 0.00000 0.00247 0.00277 2.11692 A31 1.58656 -0.00003 0.00000 -0.05224 -0.05311 1.53345 A32 1.89418 -0.00075 0.00000 0.01674 0.01606 1.91023 A33 2.31879 0.00777 0.00000 0.08033 0.08010 2.39889 A34 2.07022 -0.00702 0.00000 -0.09705 -0.09702 1.97319 A35 1.79056 0.00172 0.00000 0.02902 0.02987 1.82043 A36 1.85671 -0.00199 0.00000 -0.01802 -0.01966 1.83705 A37 1.54154 0.00035 0.00000 -0.01049 -0.00932 1.53221 A38 1.87979 -0.00199 0.00000 -0.02074 -0.02045 1.85934 A39 2.09500 0.00062 0.00000 -0.00542 -0.00544 2.08956 A40 2.18930 0.00148 0.00000 0.02808 0.02788 2.21718 A41 1.90424 -0.00063 0.00000 0.00223 0.00061 1.90484 A42 1.72619 0.00086 0.00000 -0.02604 -0.02479 1.70141 A43 1.54255 -0.00002 0.00000 0.00311 0.00320 1.54575 A44 1.86681 -0.00147 0.00000 -0.00234 -0.00277 1.86403 A45 2.19136 0.00078 0.00000 0.01251 0.01249 2.20386 A46 2.11283 0.00069 0.00000 -0.00103 -0.00065 2.11218 A47 1.90112 0.00162 0.00000 0.00022 -0.00072 1.90040 A48 2.34548 0.00102 0.00000 0.00585 0.00615 2.35164 A49 2.03658 -0.00265 0.00000 -0.00612 -0.00580 2.03078 A50 1.88273 0.00260 0.00000 0.00539 0.00517 1.88789 A51 1.86185 0.00021 0.00000 0.03605 0.03380 1.89566 D1 0.54878 -0.00003 0.00000 -0.03203 -0.03225 0.51653 D2 -2.98395 0.00049 0.00000 -0.04450 -0.04432 -3.02826 D3 -1.10953 -0.00197 0.00000 -0.00693 -0.00608 -1.11561 D4 -2.76730 0.00042 0.00000 -0.03617 -0.03667 -2.80398 D5 -0.01684 0.00093 0.00000 -0.04865 -0.04874 -0.06559 D6 1.85757 -0.00152 0.00000 -0.01107 -0.01050 1.84707 D7 -0.05250 0.00000 0.00000 -0.02108 -0.02125 -0.07375 D8 2.92865 0.00037 0.00000 -0.01265 -0.01302 2.91563 D9 -3.01978 -0.00043 0.00000 -0.01732 -0.01721 -3.03699 D10 -0.03863 -0.00006 0.00000 -0.00889 -0.00899 -0.04762 D11 -0.33352 0.00020 0.00000 0.10425 0.10436 -0.22916 D12 1.80936 -0.00089 0.00000 0.11619 0.11645 1.92581 D13 -2.46130 -0.00027 0.00000 0.12357 0.12418 -2.33711 D14 -3.09692 -0.00011 0.00000 0.11359 0.11326 -2.98366 D15 -0.95405 -0.00120 0.00000 0.12553 0.12535 -0.82869 D16 1.05848 -0.00059 0.00000 0.13291 0.13309 1.19157 D17 1.38456 0.00070 0.00000 0.07138 0.07062 1.45518 D18 -2.75574 -0.00039 0.00000 0.08332 0.08271 -2.67304 D19 -0.74322 0.00023 0.00000 0.09070 0.09044 -0.65278 D20 -0.92841 0.00199 0.00000 0.09721 0.09729 -0.83112 D21 1.04350 -0.00022 0.00000 0.07968 0.07940 1.12290 D22 -3.03037 0.00110 0.00000 0.10250 0.10231 -2.92806 D23 -3.05186 0.00260 0.00000 0.09344 0.09413 -2.95774 D24 -1.07996 0.00038 0.00000 0.07592 0.07624 -1.00371 D25 1.12935 0.00171 0.00000 0.09874 0.09915 1.22851 D26 1.19791 0.00133 0.00000 0.10321 0.10346 1.30137 D27 -3.11336 -0.00088 0.00000 0.08568 0.08557 -3.02780 D28 -0.90405 0.00045 0.00000 0.10851 0.10848 -0.79558 D29 -0.30565 0.00089 0.00000 -0.11605 -0.11570 -0.42134 D30 1.75953 0.00050 0.00000 -0.12857 -0.12848 1.63106 D31 -2.48595 0.00113 0.00000 -0.12127 -0.12057 -2.60652 D32 -2.44015 0.00115 0.00000 -0.13297 -0.13277 -2.57293 D33 -0.37498 0.00076 0.00000 -0.14550 -0.14555 -0.52053 D34 1.66272 0.00138 0.00000 -0.13819 -0.13765 1.52508 D35 1.82040 0.00182 0.00000 -0.12942 -0.12955 1.69085 D36 -2.39760 0.00143 0.00000 -0.14194 -0.14233 -2.53993 D37 -0.35991 0.00205 0.00000 -0.13463 -0.13442 -0.49433 D38 0.79519 -0.00134 0.00000 0.07228 0.07200 0.86718 D39 -2.78240 -0.00108 0.00000 0.02694 0.02700 -2.75540 D40 -0.99846 -0.00089 0.00000 0.06131 0.06158 -0.93689 D41 -1.29786 -0.00021 0.00000 0.08267 0.08243 -1.21543 D42 1.40774 0.00005 0.00000 0.03732 0.03743 1.44517 D43 -3.09151 0.00024 0.00000 0.07169 0.07201 -3.01950 D44 2.96504 -0.00067 0.00000 0.06756 0.06718 3.03221 D45 -0.61255 -0.00041 0.00000 0.02222 0.02218 -0.59037 D46 1.17139 -0.00022 0.00000 0.05659 0.05676 1.22815 D47 1.47852 0.00070 0.00000 -0.06230 -0.06346 1.41506 D48 -0.72270 0.00071 0.00000 -0.05037 -0.05006 -0.77276 D49 -2.73996 0.00036 0.00000 -0.05947 -0.05969 -2.79965 D50 -0.62446 0.00041 0.00000 0.00045 0.00077 -0.62369 D51 2.67840 0.00003 0.00000 -0.00757 -0.00704 2.67136 D52 2.97055 0.00016 0.00000 0.04442 0.04409 3.01464 D53 -0.00977 -0.00021 0.00000 0.03641 0.03627 0.02650 D54 1.17204 0.00092 0.00000 0.01134 0.01032 1.18236 D55 -1.80828 0.00055 0.00000 0.00332 0.00250 -1.80578 D56 1.12408 0.00067 0.00000 0.07112 0.07101 1.19509 D57 3.07038 -0.00077 0.00000 0.05791 0.05755 3.12793 D58 -1.09755 -0.00002 0.00000 0.05577 0.05599 -1.04156 D59 -0.95731 0.00119 0.00000 0.08021 0.08069 -0.87663 D60 0.98898 -0.00026 0.00000 0.06700 0.06723 1.05621 D61 3.10424 0.00049 0.00000 0.06486 0.06567 -3.11328 D62 -3.09219 0.00108 0.00000 0.08185 0.08184 -3.01035 D63 -1.14589 -0.00036 0.00000 0.06865 0.06837 -1.07751 D64 0.96937 0.00039 0.00000 0.06651 0.06682 1.03618 D65 -0.16078 0.00028 0.00000 0.09146 0.09110 -0.06968 D66 1.94583 -0.00152 0.00000 0.00207 0.00032 1.94614 D67 -0.00899 0.00069 0.00000 0.01719 0.01722 0.00823 D68 -2.67190 0.00011 0.00000 0.00556 0.00554 -2.66636 D69 -1.19544 -0.00172 0.00000 -0.04762 -0.04991 -1.24535 D70 3.13292 0.00048 0.00000 -0.03250 -0.03300 3.09993 D71 0.47001 -0.00010 0.00000 -0.04413 -0.04468 0.42533 D72 0.01573 -0.00073 0.00000 0.02175 0.02178 0.03751 D73 -3.12613 -0.00055 0.00000 0.06328 0.05872 -3.06742 D74 -0.05934 -0.00050 0.00000 -0.09257 -0.09243 -0.15177 D75 -1.91068 -0.00055 0.00000 -0.06282 -0.06333 -1.97401 D76 1.72388 -0.00063 0.00000 -0.08027 -0.08121 1.64267 D77 1.85025 -0.00027 0.00000 -0.07647 -0.07572 1.77453 D78 -0.00109 -0.00032 0.00000 -0.04673 -0.04662 -0.04770 D79 -2.64971 -0.00041 0.00000 -0.06417 -0.06450 -2.71421 D80 -1.80277 -0.00004 0.00000 -0.07687 -0.07613 -1.87890 D81 2.62908 -0.00009 0.00000 -0.04712 -0.04703 2.58205 D82 -0.01955 -0.00017 0.00000 -0.06457 -0.06491 -0.08445 D83 -1.96506 0.00066 0.00000 0.07010 0.07143 -1.89363 D84 1.17828 0.00074 0.00000 0.10053 0.10133 1.27961 D85 0.01086 -0.00013 0.00000 0.06143 0.06162 0.07247 D86 -3.12898 -0.00005 0.00000 0.09186 0.09152 -3.03747 D87 2.68632 0.00002 0.00000 0.08258 0.08290 2.76922 D88 -0.45352 0.00010 0.00000 0.11301 0.11280 -0.34072 D89 -1.38042 0.00048 0.00000 -0.05863 -0.05765 -1.43808 D90 2.31789 0.00092 0.00000 -0.07878 -0.07807 2.23982 D91 -0.01646 0.00051 0.00000 -0.05059 -0.05095 -0.06742 D92 3.12373 0.00046 0.00000 -0.07492 -0.07464 3.04909 Item Value Threshold Converged? Maximum Force 0.060022 0.000450 NO RMS Force 0.004945 0.000300 NO Maximum Displacement 0.446402 0.001800 NO RMS Displacement 0.075280 0.001200 NO Predicted change in Energy=-4.453805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518547 1.139486 0.524726 2 6 0 -0.217926 1.157490 0.035225 3 6 0 0.636386 2.378551 0.124499 4 6 0 -0.163096 3.617335 0.491581 5 6 0 -1.603509 3.488455 0.123560 6 6 0 -2.253108 2.326751 0.529972 7 1 0 -0.133861 3.760133 1.609221 8 1 0 0.307247 4.524163 0.030914 9 1 0 1.465978 2.214988 0.862929 10 1 0 1.138523 2.552265 -0.867513 11 1 0 0.332762 0.208028 -0.073833 12 1 0 -2.017184 0.182338 0.743055 13 1 0 -3.338932 2.311291 0.707023 14 1 0 -2.172171 4.423511 -0.003221 15 6 0 -1.885011 0.759430 -2.356624 16 6 0 -0.775259 1.692942 -2.021507 17 6 0 -1.349638 2.985060 -1.927807 18 6 0 -2.792849 2.841106 -2.272442 19 8 0 -3.080255 1.478002 -2.469275 20 8 0 -2.020346 -0.448380 -2.597940 21 8 0 -3.717142 3.618401 -2.437863 22 1 0 0.247719 1.447160 -2.317664 23 1 0 -0.829971 3.934268 -2.068085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389802 0.000000 3 C 2.517776 1.492919 0.000000 4 C 2.824550 2.502420 1.519377 0.000000 5 C 2.384492 2.713123 2.499803 1.492259 0.000000 6 C 1.396139 2.398731 2.918264 2.456670 1.391655 7 H 3.156149 3.042742 2.169435 1.127105 2.107335 8 H 3.877295 3.407391 2.172727 1.120613 2.175377 9 H 3.190372 2.153817 1.122611 2.181367 3.404428 10 H 3.315764 2.144827 1.125347 2.162342 3.062256 11 H 2.157135 1.103009 2.200612 3.491267 3.814355 12 H 1.101109 2.165474 3.499628 3.911533 3.388998 13 H 2.172593 3.394591 4.018335 3.440654 2.176658 14 H 3.389804 3.806238 3.476516 2.220614 1.101717 15 C 2.929320 2.942544 3.890369 4.386899 3.698396 16 C 2.709630 2.197152 2.658598 3.223918 2.917392 17 C 3.074019 2.911061 2.919607 2.767867 2.127431 18 C 3.513333 3.845792 4.209387 3.893322 2.752166 19 O 3.393754 3.816828 4.620830 4.674744 3.597984 20 O 3.538950 3.572268 4.739350 5.433651 4.804059 21 O 4.444747 4.941331 5.201551 4.605744 3.323435 22 H 3.360586 2.415951 2.642482 3.573554 3.681508 23 H 3.873966 3.536808 3.062333 2.664031 2.366521 6 7 8 9 10 6 C 0.000000 7 H 2.776791 0.000000 8 H 3.410733 1.808141 0.000000 9 H 3.735633 2.346041 2.714258 0.000000 10 H 3.675184 3.035147 2.320899 1.793157 0.000000 11 H 3.397100 3.958264 4.317481 2.487889 2.602811 12 H 2.167850 4.134945 4.976101 4.034657 4.262508 13 H 1.100273 3.631197 4.318398 4.808404 4.752351 14 H 2.165005 2.682303 2.481695 4.343261 3.899905 15 C 3.305212 5.272445 4.967852 4.869631 3.817521 16 C 3.015924 4.226921 3.660610 3.689939 2.394306 17 C 2.700057 3.819610 2.991771 4.038430 2.739065 18 C 2.899898 4.793969 4.212924 5.325428 4.184847 19 O 3.224907 5.524807 5.196654 5.684626 4.638725 20 O 4.188003 6.242645 6.087262 5.587988 4.687932 21 O 3.552435 5.407299 4.807387 6.303137 5.213456 22 H 3.890610 4.573387 3.871344 3.491402 2.029218 23 H 3.370360 3.746662 2.459073 4.100994 2.688173 11 12 13 14 15 11 H 0.000000 12 H 2.488014 0.000000 13 H 4.302881 2.506144 0.000000 14 H 4.904077 4.309118 2.515403 0.000000 15 C 3.230124 3.155712 3.729355 4.364225 0.000000 16 C 2.688144 3.386312 3.794688 3.671628 1.488388 17 C 3.738930 3.928661 3.369509 2.539633 2.328935 18 C 4.640736 4.094378 3.075081 2.835245 2.272583 19 O 4.358860 3.623249 3.293956 3.947412 1.399159 20 O 3.512707 3.400009 4.503025 5.521861 1.239094 21 O 5.798362 4.981428 3.426643 2.993764 3.396619 22 H 2.564656 4.012177 4.770694 4.480087 2.241212 23 H 4.383361 4.836214 4.078010 2.510881 3.357970 16 17 18 19 20 16 C 0.000000 17 C 1.417131 0.000000 18 C 2.334934 1.490756 0.000000 19 O 2.357902 2.357848 1.406911 0.000000 20 O 2.543183 3.561944 3.394618 2.202479 0.000000 21 O 3.540540 2.503269 1.218962 2.233365 4.409473 22 H 1.092978 2.251371 3.345173 3.331569 2.969133 23 H 2.242478 1.091205 2.256026 3.355291 4.572237 21 22 23 21 O 0.000000 22 H 4.522041 0.000000 23 H 2.927843 2.722023 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.945904 -0.853463 1.372292 2 6 0 1.406890 -1.391984 0.176869 3 6 0 2.337961 -0.638923 -0.714654 4 6 0 2.441881 0.828340 -0.334068 5 6 0 1.236269 1.306213 0.404154 6 6 0 0.811894 0.532055 1.479928 7 1 0 3.316180 0.969846 0.363029 8 1 0 2.645280 1.444932 -1.247424 9 1 0 3.352835 -1.118708 -0.704918 10 1 0 1.973934 -0.712725 -1.776936 11 1 0 1.414379 -2.486873 0.043483 12 1 0 0.533942 -1.509125 2.155130 13 1 0 0.257556 0.976258 2.320163 14 1 0 1.041166 2.390462 0.393187 15 6 0 -1.493519 -1.107266 -0.229493 16 6 0 -0.300760 -0.716893 -1.029639 17 6 0 -0.241399 0.698697 -1.000618 18 6 0 -1.435750 1.164559 -0.239794 19 8 0 -2.129163 0.042957 0.250702 20 8 0 -2.082174 -2.152469 0.080976 21 8 0 -1.924472 2.253568 0.007348 22 1 0 0.056312 -1.374558 -1.826243 23 1 0 0.238648 1.340031 -1.741546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2667704 0.8481379 0.6485504 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 468.5058384423 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999696 -0.024625 0.001050 0.000209 Ang= -2.82 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) = -0.459184700577E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001548374 -0.003275542 -0.001079744 2 6 0.003815859 -0.000005841 0.002348513 3 6 0.000320987 0.001467752 -0.001745314 4 6 0.002553263 0.001065653 0.000393106 5 6 0.000218183 0.005714196 0.003118167 6 6 -0.003944214 -0.003308569 0.000796152 7 1 0.001500752 0.001078698 -0.000171869 8 1 -0.001472207 -0.000221646 -0.000960340 9 1 -0.002014267 -0.000418112 0.002282349 10 1 0.003767239 0.000554361 0.002057562 11 1 -0.001320489 0.000135628 -0.004447768 12 1 0.000114969 -0.000216567 0.000390732 13 1 -0.000105178 -0.000010325 -0.000050936 14 1 0.000170337 0.000464177 -0.001301569 15 6 -0.003626757 -0.037865832 -0.009653479 16 6 -0.005702162 -0.000090752 -0.000326722 17 6 0.001509677 -0.007172003 0.000029940 18 6 0.003178666 -0.000147764 0.000363679 19 8 -0.007221125 0.007360357 -0.000885172 20 8 0.011820015 0.031923740 0.009536745 21 8 -0.002671672 0.002510276 0.000916082 22 1 -0.000531526 0.000020132 0.000266781 23 1 0.001188023 0.000437981 -0.001876894 ------------------------------------------------------------------- Cartesian Forces: Max 0.037865832 RMS 0.006798261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034266038 RMS 0.003138571 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 --- -0.08494 -0.00325 0.00768 0.01154 0.01170 Eigenvalues --- 0.01293 0.01745 0.01966 0.02141 0.02569 Eigenvalues --- 0.02850 0.02995 0.03376 0.03593 0.03742 Eigenvalues --- 0.03939 0.04097 0.04341 0.04475 0.04879 Eigenvalues --- 0.05181 0.05621 0.06183 0.06398 0.07265 Eigenvalues --- 0.09067 0.09284 0.09899 0.10441 0.11218 Eigenvalues --- 0.11383 0.11713 0.13043 0.14843 0.15376 Eigenvalues --- 0.16181 0.18111 0.19691 0.21152 0.27928 Eigenvalues --- 0.28370 0.31757 0.34285 0.36280 0.38545 Eigenvalues --- 0.39196 0.39383 0.39830 0.40034 0.40589 Eigenvalues --- 0.40909 0.41344 0.43627 0.43961 0.46480 Eigenvalues --- 0.48868 0.51059 0.53033 0.58228 0.67157 Eigenvalues --- 0.72751 0.84545 1.029371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 R17 D68 1 0.60604 0.40356 0.19591 0.16334 -0.16057 D1 D80 D4 D11 D71 1 -0.14996 0.14670 -0.13701 0.12759 -0.12074 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02370 -0.10150 0.00122 -0.08494 2 R2 -0.02548 0.08887 0.00130 -0.00325 3 R3 0.00269 0.00216 0.00028 0.00768 4 R4 0.05896 -0.02644 -0.00025 0.01154 5 R5 0.00465 0.00107 0.00121 0.01170 6 R6 -0.03892 0.60604 -0.00183 0.01293 7 R7 0.07417 0.00288 0.00083 0.01745 8 R8 0.00653 0.00454 -0.00357 0.01966 9 R9 0.00713 0.00008 -0.00079 0.02141 10 R10 0.01719 -0.01760 0.00039 0.02569 11 R11 0.00687 0.00711 0.00055 0.02850 12 R12 -0.00195 -0.01671 -0.00079 0.02995 13 R13 0.01706 -0.10496 0.00046 0.03376 14 R14 0.00453 -0.00155 0.00043 0.03593 15 R15 0.03344 0.40356 0.00078 0.03742 16 R16 0.00264 0.00406 0.00081 0.03939 17 R17 0.43186 0.16334 -0.00012 0.04097 18 R18 0.02929 0.00609 -0.00017 0.04341 19 R19 0.03328 0.00153 -0.00020 0.04475 20 R20 -0.07153 0.00338 -0.00035 0.04879 21 R21 -0.04277 -0.09733 0.00045 0.05181 22 R22 0.00410 -0.00792 0.00181 0.05621 23 R23 0.01674 0.00403 -0.00069 0.06183 24 R24 0.00861 -0.00976 0.00058 0.06398 25 R25 0.01841 0.01294 -0.00095 0.07265 26 R26 -0.08175 0.11876 -0.00050 0.09067 27 A1 -0.00617 0.01612 0.00158 0.09284 28 A2 -0.00056 0.02117 -0.00152 0.09899 29 A3 0.00476 -0.03467 0.00030 0.10441 30 A4 -0.02715 0.03209 0.00031 0.11218 31 A5 -0.01605 0.01964 -0.00024 0.11383 32 A6 0.06223 -0.08055 -0.00755 0.11713 33 A7 0.00000 0.00295 -0.00212 0.13043 34 A8 0.05358 -0.06055 -0.00057 0.14843 35 A9 -0.00705 0.00341 0.00167 0.15376 36 A10 -0.03240 0.00614 -0.00427 0.16181 37 A11 0.01342 -0.01653 0.00679 0.18111 38 A12 0.00236 0.01198 -0.00386 0.19691 39 A13 0.00664 -0.01517 0.00657 0.21152 40 A14 0.01482 0.01263 0.01256 0.27928 41 A15 -0.00301 0.00139 0.00584 0.28370 42 A16 -0.03250 0.02468 0.00887 0.31757 43 A17 0.00567 -0.02801 -0.00094 0.34285 44 A18 0.04210 0.01423 -0.00629 0.36280 45 A19 0.00944 -0.02529 0.00097 0.38545 46 A20 -0.02011 0.01480 0.00030 0.39196 47 A21 -0.00420 -0.00454 0.00057 0.39383 48 A22 -0.03872 0.03735 -0.00229 0.39830 49 A23 -0.01203 -0.00621 0.00042 0.40034 50 A24 0.07236 -0.02866 -0.00390 0.40589 51 A25 -0.01058 0.02608 -0.00284 0.40909 52 A26 0.06183 -0.02548 0.00053 0.41344 53 A27 -0.00724 -0.06290 0.00243 0.43627 54 A28 -0.01268 0.01589 0.00132 0.43961 55 A29 0.00821 -0.03827 -0.00111 0.46480 56 A30 0.00351 0.02307 0.00218 0.48868 57 A31 -0.02900 0.03959 -0.00042 0.51059 58 A32 -0.04597 -0.01255 0.00245 0.53033 59 A33 0.04200 0.00711 0.00153 0.58228 60 A34 0.00402 0.00682 0.00199 0.67157 61 A35 0.11375 -0.03387 0.00372 0.72751 62 A36 0.02161 -0.01372 0.00605 0.84545 63 A37 0.03935 -0.12011 -0.03201 1.02937 64 A38 0.02468 0.02230 0.000001000.00000 65 A39 -0.10237 0.03494 0.000001000.00000 66 A40 -0.01239 0.03259 0.000001000.00000 67 A41 -0.02393 -0.02540 0.000001000.00000 68 A42 0.13426 -0.03855 0.000001000.00000 69 A43 0.09527 -0.03466 0.000001000.00000 70 A44 0.02176 0.01057 0.000001000.00000 71 A45 -0.05999 0.05280 0.000001000.00000 72 A46 -0.06234 -0.01811 0.000001000.00000 73 A47 -0.03359 -0.00673 0.000001000.00000 74 A48 0.02543 -0.01143 0.000001000.00000 75 A49 0.00773 0.01813 0.000001000.00000 76 A50 0.03506 -0.01154 0.000001000.00000 77 A51 -0.08550 0.01082 0.000001000.00000 78 D1 0.13823 -0.14996 0.000001000.00000 79 D2 0.01355 0.00854 0.000001000.00000 80 D3 0.03967 -0.03239 0.000001000.00000 81 D4 0.12623 -0.13701 0.000001000.00000 82 D5 0.00155 0.02149 0.000001000.00000 83 D6 0.02767 -0.01945 0.000001000.00000 84 D7 -0.00721 0.02384 0.000001000.00000 85 D8 -0.01392 0.03112 0.000001000.00000 86 D9 0.00530 0.00509 0.000001000.00000 87 D10 -0.00140 0.01237 0.000001000.00000 88 D11 -0.11125 0.12759 0.000001000.00000 89 D12 -0.11580 0.10020 0.000001000.00000 90 D13 -0.11051 0.09944 0.000001000.00000 91 D14 0.01159 -0.02783 0.000001000.00000 92 D15 0.00704 -0.05522 0.000001000.00000 93 D16 0.01233 -0.05598 0.000001000.00000 94 D17 -0.00667 -0.00253 0.000001000.00000 95 D18 -0.01122 -0.02992 0.000001000.00000 96 D19 -0.00593 -0.03068 0.000001000.00000 97 D20 -0.09467 0.02430 0.000001000.00000 98 D21 -0.01392 0.03024 0.000001000.00000 99 D22 -0.01098 0.02429 0.000001000.00000 100 D23 -0.07729 0.00388 0.000001000.00000 101 D24 0.00345 0.00981 0.000001000.00000 102 D25 0.00640 0.00386 0.000001000.00000 103 D26 -0.09145 0.01737 0.000001000.00000 104 D27 -0.01070 0.02331 0.000001000.00000 105 D28 -0.00776 0.01736 0.000001000.00000 106 D29 -0.01722 -0.00255 0.000001000.00000 107 D30 -0.02160 -0.03691 0.000001000.00000 108 D31 0.00095 -0.05058 0.000001000.00000 109 D32 -0.01634 0.02564 0.000001000.00000 110 D33 -0.02072 -0.00872 0.000001000.00000 111 D34 0.00183 -0.02239 0.000001000.00000 112 D35 -0.02496 0.02513 0.000001000.00000 113 D36 -0.02934 -0.00924 0.000001000.00000 114 D37 -0.00679 -0.02291 0.000001000.00000 115 D38 0.14453 -0.11389 0.000001000.00000 116 D39 0.01479 0.01180 0.000001000.00000 117 D40 0.04368 -0.07871 0.000001000.00000 118 D41 0.14999 -0.07769 0.000001000.00000 119 D42 0.02026 0.04800 0.000001000.00000 120 D43 0.04915 -0.04251 0.000001000.00000 121 D44 0.16004 -0.06496 0.000001000.00000 122 D45 0.03030 0.06072 0.000001000.00000 123 D46 0.05919 -0.02978 0.000001000.00000 124 D47 -0.07015 0.02737 0.000001000.00000 125 D48 -0.04480 -0.02619 0.000001000.00000 126 D49 -0.04280 -0.00096 0.000001000.00000 127 D50 -0.13874 0.10510 0.000001000.00000 128 D51 -0.13239 0.10341 0.000001000.00000 129 D52 -0.00398 -0.01555 0.000001000.00000 130 D53 0.00237 -0.01724 0.000001000.00000 131 D54 -0.03155 0.06795 0.000001000.00000 132 D55 -0.02520 0.06627 0.000001000.00000 133 D56 0.00982 0.03086 0.000001000.00000 134 D57 0.08359 0.01928 0.000001000.00000 135 D58 0.04053 -0.00572 0.000001000.00000 136 D59 0.01770 0.00512 0.000001000.00000 137 D60 0.09147 -0.00646 0.000001000.00000 138 D61 0.04841 -0.03147 0.000001000.00000 139 D62 0.01395 0.00132 0.000001000.00000 140 D63 0.08773 -0.01026 0.000001000.00000 141 D64 0.04467 -0.03527 0.000001000.00000 142 D65 0.16941 -0.05066 0.000001000.00000 143 D66 0.11318 -0.00788 0.000001000.00000 144 D67 0.03225 0.01283 0.000001000.00000 145 D68 0.19623 -0.16057 0.000001000.00000 146 D69 0.11380 0.03194 0.000001000.00000 147 D70 0.03287 0.05266 0.000001000.00000 148 D71 0.19684 -0.12074 0.000001000.00000 149 D72 -0.04219 -0.02690 0.000001000.00000 150 D73 -0.04426 -0.05633 0.000001000.00000 151 D74 -0.00398 -0.00927 0.000001000.00000 152 D75 -0.15584 0.03994 0.000001000.00000 153 D76 0.07300 -0.04944 0.000001000.00000 154 D77 0.14208 -0.04391 0.000001000.00000 155 D78 -0.00978 0.00530 0.000001000.00000 156 D79 0.21905 -0.08408 0.000001000.00000 157 D80 -0.06821 0.14670 0.000001000.00000 158 D81 -0.22006 0.19591 0.000001000.00000 159 D82 0.00877 0.10653 0.000001000.00000 160 D83 -0.04869 0.01719 0.000001000.00000 161 D84 -0.03052 0.01807 0.000001000.00000 162 D85 -0.01737 -0.02209 0.000001000.00000 163 D86 0.00079 -0.02121 0.000001000.00000 164 D87 -0.23256 0.08440 0.000001000.00000 165 D88 -0.21440 0.08528 0.000001000.00000 166 D89 -0.14923 0.03912 0.000001000.00000 167 D90 0.08903 -0.07253 0.000001000.00000 168 D91 0.03723 0.03118 0.000001000.00000 169 D92 0.02338 0.02997 0.000001000.00000 RFO step: Lambda0=1.748186141D-05 Lambda=-5.24429705D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06627349 RMS(Int)= 0.00264557 Iteration 2 RMS(Cart)= 0.00318356 RMS(Int)= 0.00065914 Iteration 3 RMS(Cart)= 0.00000552 RMS(Int)= 0.00065913 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62635 0.00258 0.00000 0.00398 0.00431 2.63065 R2 2.63832 0.00212 0.00000 0.00197 0.00244 2.64076 R3 2.08079 0.00021 0.00000 -0.00042 -0.00042 2.08037 R4 2.82121 0.00268 0.00000 -0.00240 -0.00223 2.81898 R5 2.08439 -0.00034 0.00000 -0.00064 -0.00064 2.08375 R6 4.15201 0.00002 0.00000 -0.00850 -0.00862 4.14339 R7 2.87121 -0.00026 0.00000 0.00438 0.00451 2.87571 R8 2.12143 0.00007 0.00000 0.00304 0.00304 2.12447 R9 2.12660 -0.00005 0.00000 -0.00231 -0.00231 2.12429 R10 2.81996 0.00194 0.00000 0.00070 0.00002 2.81998 R11 2.12992 0.00001 0.00000 0.00007 0.00007 2.12999 R12 2.11765 -0.00043 0.00000 -0.00169 -0.00136 2.11629 R13 2.62985 0.00550 0.00000 0.00406 0.00418 2.63403 R14 2.08194 0.00046 0.00000 0.00029 0.00029 2.08223 R15 4.02026 0.00087 0.00000 0.01544 0.01501 4.03528 R16 2.07922 0.00010 0.00000 -0.00004 -0.00004 2.07918 R17 4.64697 0.00183 0.00000 -0.09940 -0.09889 4.54808 R18 2.81265 -0.00269 0.00000 -0.00098 -0.00106 2.81158 R19 2.64403 0.00971 0.00000 0.01275 0.01308 2.65710 R20 2.34155 -0.03427 0.00000 -0.02270 -0.02270 2.31885 R21 2.67799 -0.00300 0.00000 -0.00965 -0.01063 2.66736 R22 2.06543 -0.00057 0.00000 0.00023 0.00023 2.06566 R23 2.81712 0.00001 0.00000 0.00044 0.00031 2.81743 R24 2.06208 0.00179 0.00000 0.00295 0.00270 2.06477 R25 2.65868 0.00109 0.00000 0.00208 0.00238 2.66105 R26 2.30350 0.00350 0.00000 0.00308 0.00308 2.30659 A1 2.07451 -0.00031 0.00000 -0.00251 -0.00312 2.07139 A2 2.10005 0.00008 0.00000 0.00152 0.00179 2.10184 A3 2.09463 0.00026 0.00000 0.00129 0.00162 2.09625 A4 2.12358 0.00068 0.00000 -0.00742 -0.00858 2.11500 A5 2.08391 -0.00031 0.00000 0.00271 0.00275 2.08666 A6 1.66641 -0.00134 0.00000 0.01462 0.01501 1.68142 A7 2.00894 0.00004 0.00000 0.00945 0.01061 2.01955 A8 1.57260 0.00143 0.00000 0.02434 0.02339 1.59599 A9 1.81715 -0.00102 0.00000 -0.05295 -0.05260 1.76455 A10 1.96080 0.00038 0.00000 0.01483 0.01141 1.97221 A11 1.92095 -0.00014 0.00000 -0.02016 -0.01882 1.90213 A12 1.90591 0.00067 0.00000 0.00642 0.00691 1.91282 A13 1.92700 0.00005 0.00000 -0.01283 -0.01174 1.91526 A14 1.89854 -0.00072 0.00000 0.00879 0.00955 1.90809 A15 1.84688 -0.00027 0.00000 0.00283 0.00240 1.84929 A16 1.95833 0.00020 0.00000 0.01594 0.01342 1.97175 A17 1.90627 0.00023 0.00000 -0.00621 -0.00569 1.90058 A18 1.91730 -0.00051 0.00000 0.00194 0.00363 1.92093 A19 1.85514 -0.00007 0.00000 0.00312 0.00384 1.85898 A20 1.95373 -0.00023 0.00000 -0.01135 -0.01137 1.94236 A21 1.86944 0.00043 0.00000 -0.00440 -0.00478 1.86466 A22 2.03828 0.00075 0.00000 0.01780 0.01721 2.05549 A23 2.04127 -0.00056 0.00000 -0.00265 -0.00268 2.03859 A24 1.71434 0.00045 0.00000 -0.00985 -0.01100 1.70334 A25 2.09573 0.00039 0.00000 0.00295 0.00287 2.09860 A26 1.71103 -0.00182 0.00000 -0.00549 -0.00503 1.70600 A27 1.72284 0.00021 0.00000 -0.02163 -0.02115 1.70169 A28 2.05238 -0.00115 0.00000 0.00320 0.00237 2.05475 A29 2.10352 0.00055 0.00000 -0.00077 -0.00037 2.10315 A30 2.11692 0.00054 0.00000 -0.00358 -0.00317 2.11375 A31 1.53345 0.00012 0.00000 0.06490 0.06402 1.59747 A32 1.91023 -0.00146 0.00000 -0.00534 -0.00590 1.90434 A33 2.39889 -0.00921 0.00000 -0.03245 -0.03233 2.36657 A34 1.97319 0.01069 0.00000 0.03879 0.03894 2.01214 A35 1.82043 -0.00075 0.00000 -0.03473 -0.03386 1.78657 A36 1.83705 0.00014 0.00000 0.01600 0.01452 1.85157 A37 1.53221 -0.00015 0.00000 0.00708 0.00771 1.53993 A38 1.85934 0.00210 0.00000 0.00766 0.00802 1.86735 A39 2.08956 -0.00091 0.00000 0.00702 0.00707 2.09663 A40 2.21718 -0.00095 0.00000 -0.01078 -0.01109 2.20609 A41 1.90484 0.00120 0.00000 -0.00445 -0.00528 1.89956 A42 1.70141 -0.00115 0.00000 0.01969 0.02032 1.72173 A43 1.54575 -0.00044 0.00000 0.00090 0.00103 1.54678 A44 1.86403 0.00130 0.00000 0.00010 0.00006 1.86409 A45 2.20386 -0.00066 0.00000 -0.00331 -0.00395 2.19990 A46 2.11218 -0.00053 0.00000 -0.00397 -0.00332 2.10887 A47 1.90040 0.00020 0.00000 0.00273 0.00212 1.90252 A48 2.35164 -0.00064 0.00000 -0.00149 -0.00126 2.35038 A49 2.03078 0.00045 0.00000 -0.00078 -0.00055 2.03023 A50 1.88789 -0.00213 0.00000 -0.00179 -0.00194 1.88595 A51 1.89566 0.00019 0.00000 -0.02627 -0.02897 1.86669 D1 0.51653 -0.00014 0.00000 0.03220 0.03150 0.54803 D2 -3.02826 0.00107 0.00000 0.04807 0.04796 -2.98031 D3 -1.11561 -0.00108 0.00000 -0.00471 -0.00416 -1.11977 D4 -2.80398 0.00015 0.00000 0.03418 0.03347 -2.77051 D5 -0.06559 0.00135 0.00000 0.05005 0.04993 -0.01566 D6 1.84707 -0.00080 0.00000 -0.00273 -0.00219 1.84488 D7 -0.07375 0.00047 0.00000 0.02659 0.02642 -0.04733 D8 2.91563 0.00008 0.00000 0.01786 0.01778 2.93341 D9 -3.03699 0.00021 0.00000 0.02459 0.02443 -3.01256 D10 -0.04762 -0.00018 0.00000 0.01586 0.01579 -0.03183 D11 -0.22916 -0.00088 0.00000 -0.11759 -0.11749 -0.34664 D12 1.92581 -0.00064 0.00000 -0.13846 -0.13837 1.78744 D13 -2.33711 -0.00067 0.00000 -0.14272 -0.14216 -2.47927 D14 -2.98366 -0.00195 0.00000 -0.13158 -0.13186 -3.11552 D15 -0.82869 -0.00172 0.00000 -0.15244 -0.15274 -0.98143 D16 1.19157 -0.00174 0.00000 -0.15670 -0.15653 1.03504 D17 1.45518 -0.00152 0.00000 -0.08580 -0.08619 1.36899 D18 -2.67304 -0.00129 0.00000 -0.10667 -0.10707 -2.78010 D19 -0.65278 -0.00131 0.00000 -0.11092 -0.11086 -0.76363 D20 -0.83112 -0.00027 0.00000 -0.06164 -0.06148 -0.89260 D21 1.12290 0.00181 0.00000 -0.06079 -0.06078 1.06213 D22 -2.92806 0.00079 0.00000 -0.06725 -0.06741 -2.99548 D23 -2.95774 -0.00104 0.00000 -0.05785 -0.05707 -3.01481 D24 -1.00371 0.00104 0.00000 -0.05700 -0.05636 -1.06008 D25 1.22851 0.00003 0.00000 -0.06347 -0.06300 1.16550 D26 1.30137 -0.00136 0.00000 -0.06790 -0.06742 1.23395 D27 -3.02780 0.00072 0.00000 -0.06705 -0.06671 -3.09451 D28 -0.79558 -0.00029 0.00000 -0.07351 -0.07335 -0.86893 D29 -0.42134 0.00105 0.00000 0.13839 0.13876 -0.28258 D30 1.63106 0.00124 0.00000 0.14793 0.14802 1.77907 D31 -2.60652 0.00159 0.00000 0.14008 0.14100 -2.46553 D32 -2.57293 0.00093 0.00000 0.16336 0.16362 -2.40931 D33 -0.52053 0.00111 0.00000 0.17289 0.17288 -0.34765 D34 1.52508 0.00146 0.00000 0.16505 0.16586 1.69093 D35 1.69085 0.00164 0.00000 0.16202 0.16184 1.85269 D36 -2.53993 0.00183 0.00000 0.17156 0.17109 -2.36884 D37 -0.49433 0.00218 0.00000 0.16372 0.16407 -0.33025 D38 0.86718 -0.00063 0.00000 -0.09206 -0.09232 0.77486 D39 -2.75540 0.00068 0.00000 -0.05380 -0.05370 -2.80910 D40 -0.93689 0.00102 0.00000 -0.08506 -0.08485 -1.02174 D41 -1.21543 -0.00098 0.00000 -0.09545 -0.09551 -1.31094 D42 1.44517 0.00033 0.00000 -0.05720 -0.05688 1.38829 D43 -3.01950 0.00067 0.00000 -0.08846 -0.08804 -3.10754 D44 3.03221 -0.00133 0.00000 -0.08602 -0.08607 2.94614 D45 -0.59037 -0.00002 0.00000 -0.04777 -0.04745 -0.63782 D46 1.22815 0.00032 0.00000 -0.07903 -0.07861 1.14954 D47 1.41506 -0.00017 0.00000 0.07218 0.07115 1.48621 D48 -0.77276 0.00012 0.00000 0.05825 0.05930 -0.71346 D49 -2.79965 0.00007 0.00000 0.06327 0.06357 -2.73608 D50 -0.62369 0.00010 0.00000 0.00143 0.00213 -0.62156 D51 2.67136 0.00049 0.00000 0.00996 0.01056 2.68192 D52 3.01464 -0.00099 0.00000 -0.03665 -0.03647 2.97817 D53 0.02650 -0.00060 0.00000 -0.02812 -0.02803 -0.00154 D54 1.18236 -0.00020 0.00000 -0.00821 -0.00888 1.17348 D55 -1.80578 0.00020 0.00000 0.00032 -0.00045 -1.80623 D56 1.19509 -0.00026 0.00000 -0.04765 -0.04813 1.14697 D57 3.12793 0.00101 0.00000 -0.04046 -0.04097 3.08696 D58 -1.04156 0.00036 0.00000 -0.04336 -0.04302 -1.08457 D59 -0.87663 -0.00070 0.00000 -0.06244 -0.06219 -0.93882 D60 1.05621 0.00057 0.00000 -0.05526 -0.05503 1.00118 D61 -3.11328 -0.00009 0.00000 -0.05815 -0.05708 3.11283 D62 -3.01035 -0.00067 0.00000 -0.05834 -0.05854 -3.06889 D63 -1.07751 0.00059 0.00000 -0.05116 -0.05138 -1.12889 D64 1.03618 -0.00006 0.00000 -0.05405 -0.05343 0.98276 D65 -0.06968 0.00053 0.00000 -0.09533 -0.09639 -0.16607 D66 1.94614 0.00064 0.00000 0.00749 0.00631 1.95245 D67 0.00823 -0.00001 0.00000 0.00117 0.00129 0.00953 D68 -2.66636 -0.00027 0.00000 -0.00267 -0.00279 -2.66915 D69 -1.24535 0.00138 0.00000 0.03757 0.03645 -1.20890 D70 3.09993 0.00072 0.00000 0.03125 0.03143 3.13136 D71 0.42533 0.00047 0.00000 0.02741 0.02735 0.45268 D72 0.03751 -0.00006 0.00000 -0.02709 -0.02719 0.01032 D73 -3.06742 -0.00007 0.00000 -0.04728 -0.04856 -3.11598 D74 -0.15177 -0.00031 0.00000 0.07313 0.07297 -0.07880 D75 -1.97401 -0.00006 0.00000 0.05259 0.05207 -1.92194 D76 1.64267 -0.00026 0.00000 0.06891 0.06794 1.71062 D77 1.77453 -0.00025 0.00000 0.04408 0.04438 1.81891 D78 -0.04770 0.00001 0.00000 0.02354 0.02348 -0.02423 D79 -2.71421 -0.00019 0.00000 0.03986 0.03935 -2.67486 D80 -1.87890 0.00014 0.00000 0.05519 0.05572 -1.82318 D81 2.58205 0.00040 0.00000 0.03464 0.03483 2.61687 D82 -0.08445 0.00020 0.00000 0.05097 0.05070 -0.03376 D83 -1.89363 -0.00121 0.00000 -0.04369 -0.04317 -1.93680 D84 1.27961 -0.00148 0.00000 -0.06287 -0.06242 1.21719 D85 0.07247 -0.00001 0.00000 -0.04094 -0.04101 0.03146 D86 -3.03747 -0.00027 0.00000 -0.06011 -0.06026 -3.09773 D87 2.76922 0.00010 0.00000 -0.05609 -0.05616 2.71307 D88 -0.34072 -0.00017 0.00000 -0.07526 -0.07541 -0.41613 D89 -1.43808 -0.00122 0.00000 0.05819 0.05918 -1.37890 D90 2.23982 -0.00187 0.00000 0.07562 0.07630 2.31612 D91 -0.06742 0.00014 0.00000 0.04181 0.04192 -0.02550 D92 3.04909 0.00033 0.00000 0.05698 0.05717 3.10625 Item Value Threshold Converged? Maximum Force 0.034266 0.000450 NO RMS Force 0.003139 0.000300 NO Maximum Displacement 0.258484 0.001800 NO RMS Displacement 0.065880 0.001200 NO Predicted change in Energy=-4.216459D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546733 1.144779 0.509956 2 6 0 -0.247028 1.147183 0.011308 3 6 0 0.638058 2.337728 0.167866 4 6 0 -0.132990 3.618636 0.451627 5 6 0 -1.587478 3.504507 0.138090 6 6 0 -2.252015 2.350514 0.549861 7 1 0 -0.059836 3.852602 1.551788 8 1 0 0.334499 4.477387 -0.094416 9 1 0 1.369516 2.142875 0.999054 10 1 0 1.255497 2.473351 -0.761667 11 1 0 0.267623 0.189061 -0.170415 12 1 0 -2.065848 0.194547 0.708772 13 1 0 -3.333899 2.358286 0.749921 14 1 0 -2.142547 4.447036 0.005217 15 6 0 -1.838774 0.760363 -2.383407 16 6 0 -0.773365 1.738155 -2.033483 17 6 0 -1.392192 3.002399 -1.928206 18 6 0 -2.834841 2.804129 -2.248039 19 8 0 -3.066010 1.437348 -2.495844 20 8 0 -1.883563 -0.446011 -2.603383 21 8 0 -3.801612 3.542895 -2.345130 22 1 0 0.263775 1.545454 -2.319962 23 1 0 -0.910428 3.969551 -2.090577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392081 0.000000 3 C 2.512660 1.491738 0.000000 4 C 2.849918 2.512959 1.521762 0.000000 5 C 2.389197 2.714748 2.513020 1.492268 0.000000 6 C 1.397431 2.399587 2.915236 2.471446 1.393867 7 H 3.260151 3.118880 2.167289 1.127141 2.110308 8 H 3.874348 3.382249 2.176943 1.119894 2.166691 9 H 3.120884 2.140154 1.124221 2.176022 3.367360 10 H 3.351808 2.147974 1.124125 2.170635 3.155211 11 H 2.160599 1.102673 2.206451 3.508477 3.811661 12 H 1.100886 2.168428 3.492407 3.940361 3.392691 13 H 2.173510 3.397219 4.014430 3.453010 2.176728 14 H 3.393325 3.805529 3.493909 2.218974 1.101870 15 C 2.933362 2.901370 3.889957 4.372280 3.735161 16 C 2.723834 2.192589 2.682822 3.181518 2.915221 17 C 3.069083 2.918037 2.992861 2.762054 2.135376 18 C 3.466872 3.814039 4.256190 3.905331 2.782096 19 O 3.380626 3.783737 4.650393 4.695552 3.660166 20 O 3.512399 3.471761 4.667718 5.377633 4.817669 21 O 4.357402 4.891554 5.241969 4.613715 3.327198 22 H 3.383329 2.419578 2.637626 3.483849 3.647883 23 H 3.891914 3.581031 3.187667 2.681483 2.375210 6 7 8 9 10 6 C 0.000000 7 H 2.840031 0.000000 8 H 3.410093 1.804396 0.000000 9 H 3.655184 2.296024 2.777928 0.000000 10 H 3.746710 2.997418 2.304262 1.795092 0.000000 11 H 3.396948 4.061373 4.289521 2.529668 2.558018 12 H 2.169817 4.256305 4.974887 3.960047 4.287945 13 H 1.100253 3.687202 4.319796 4.714932 4.833290 14 H 2.168876 2.661375 2.479235 4.316417 4.003779 15 C 3.362055 5.311528 4.876358 4.862665 3.890871 16 C 3.038924 4.223053 3.534223 3.735240 2.504857 17 C 2.702789 3.822091 2.918876 4.115175 2.941251 18 C 2.893734 4.820647 4.181220 5.353269 4.364582 19 O 3.282192 5.590516 5.154819 5.690868 4.770335 20 O 4.230752 6.250560 5.954373 5.501128 4.665649 21 O 3.493422 5.411357 4.800667 6.315393 5.406074 22 H 3.900411 4.518640 3.681614 3.549006 2.067072 23 H 3.375360 3.742193 2.406740 4.252142 2.948873 11 12 13 14 15 11 H 0.000000 12 H 2.493609 0.000000 13 H 4.303896 2.508269 0.000000 14 H 4.895928 4.310978 2.517295 0.000000 15 C 3.108155 3.151711 3.821845 4.403335 0.000000 16 C 2.637114 3.401941 3.832524 3.656363 1.487824 17 C 3.709405 3.910435 3.370085 2.527476 2.330959 18 C 4.558551 4.017959 3.071742 2.873252 2.277598 19 O 4.251935 3.579726 3.384506 4.020735 1.406079 20 O 3.309116 3.378448 4.605671 5.551016 1.227084 21 O 5.704056 4.852899 3.346848 3.015643 3.405390 22 H 2.541726 4.052817 4.798764 4.428997 2.245241 23 H 4.400788 4.839629 4.066671 2.477592 3.353575 16 17 18 19 20 16 C 0.000000 17 C 1.411504 0.000000 18 C 2.330669 1.490919 0.000000 19 O 2.358068 2.360777 1.408168 0.000000 20 O 2.515533 3.548076 3.405086 2.226384 0.000000 21 O 3.538996 2.504250 1.220593 2.235431 4.433619 22 H 1.093098 2.240175 3.345274 3.336179 2.942333 23 H 2.236331 1.092632 2.255298 3.350049 4.550511 21 22 23 21 O 0.000000 22 H 4.529655 0.000000 23 H 2.933561 2.703261 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908272 -0.767913 1.416597 2 6 0 1.358185 -1.378978 0.249521 3 6 0 2.355632 -0.711712 -0.636559 4 6 0 2.434952 0.791887 -0.415971 5 6 0 1.264848 1.332793 0.335788 6 6 0 0.830038 0.626763 1.456202 7 1 0 3.347988 1.022267 0.203494 8 1 0 2.566822 1.317498 -1.396026 9 1 0 3.365524 -1.174532 -0.463960 10 1 0 2.101359 -0.917015 -1.712130 11 1 0 1.282284 -2.474041 0.144814 12 1 0 0.465501 -1.369023 2.225652 13 1 0 0.301389 1.133335 2.277465 14 1 0 1.081671 2.416485 0.257202 15 6 0 -1.491367 -1.123124 -0.232698 16 6 0 -0.298979 -0.717185 -1.024560 17 6 0 -0.259251 0.693737 -1.016455 18 6 0 -1.449838 1.154055 -0.246098 19 8 0 -2.153604 0.029368 0.225844 20 8 0 -2.013839 -2.187950 0.081790 21 8 0 -1.920852 2.244447 0.035041 22 1 0 0.087445 -1.372487 -1.809492 23 1 0 0.191426 1.328643 -1.783024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2589081 0.8526247 0.6489951 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 468.3425402123 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.014771 0.000722 -0.000671 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) = -0.497248486516E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023039 -0.000871424 -0.001306736 2 6 0.000573525 0.000629471 0.000974505 3 6 0.000036543 0.000866045 -0.000923511 4 6 0.000350027 -0.000404361 0.000736296 5 6 0.000405898 0.002001866 0.001891927 6 6 -0.000656589 -0.001703827 -0.000335389 7 1 0.000780984 0.000845897 -0.000221431 8 1 -0.000637246 0.000061274 -0.001217178 9 1 -0.001361280 -0.000167075 0.001191065 10 1 0.001771577 0.000003128 0.001129335 11 1 -0.000574037 0.000468926 -0.002276737 12 1 0.000067559 -0.000102153 0.000189684 13 1 -0.000020045 -0.000012391 -0.000042522 14 1 -0.000049409 0.000256305 0.000024130 15 6 -0.000232818 -0.013577080 -0.002860045 16 6 -0.001525346 -0.000304101 0.000415521 17 6 0.000480318 -0.002951885 -0.000254190 18 6 0.000379727 0.000497840 0.000284400 19 8 -0.002506687 0.002323605 -0.000193102 20 8 0.002708816 0.012514878 0.003034505 21 8 0.000077658 -0.000069943 0.000276902 22 1 -0.000504622 -0.000403370 0.000246123 23 1 0.000458486 0.000098373 -0.000763552 ------------------------------------------------------------------- Cartesian Forces: Max 0.013577080 RMS 0.002483302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012946524 RMS 0.001147252 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08515 -0.01245 0.00235 0.01153 0.01168 Eigenvalues --- 0.01256 0.01728 0.01788 0.02139 0.02566 Eigenvalues --- 0.02853 0.02996 0.03362 0.03600 0.03719 Eigenvalues --- 0.03945 0.04098 0.04342 0.04474 0.04878 Eigenvalues --- 0.05182 0.05630 0.06189 0.06412 0.07279 Eigenvalues --- 0.09069 0.09296 0.09890 0.10452 0.11222 Eigenvalues --- 0.11372 0.11835 0.13079 0.14870 0.15389 Eigenvalues --- 0.16380 0.18241 0.19749 0.21455 0.28234 Eigenvalues --- 0.28818 0.32051 0.34396 0.36533 0.38605 Eigenvalues --- 0.39199 0.39410 0.39875 0.40055 0.40666 Eigenvalues --- 0.40953 0.41345 0.43630 0.44053 0.46522 Eigenvalues --- 0.49133 0.51158 0.53121 0.58344 0.67188 Eigenvalues --- 0.72770 0.84575 1.068131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 D68 R17 1 0.60617 0.40306 0.19247 -0.16198 0.16051 D1 D80 D4 D11 D71 1 -0.14909 0.14199 -0.13613 0.12747 -0.12364 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02273 -0.10275 0.00004 -0.08515 2 R2 -0.02519 0.08855 -0.00197 -0.01245 3 R3 0.00280 0.00219 0.00214 0.00235 4 R4 0.05762 -0.02323 -0.00040 0.01153 5 R5 0.00474 0.00099 0.00044 0.01168 6 R6 -0.03847 0.60617 -0.00080 0.01256 7 R7 0.07329 0.00272 0.00089 0.01728 8 R8 0.00686 0.00459 -0.00112 0.01788 9 R9 0.00724 0.00006 -0.00013 0.02139 10 R10 0.02007 -0.01891 0.00002 0.02566 11 R11 0.00709 0.00708 0.00020 0.02853 12 R12 -0.00594 -0.01525 -0.00041 0.02996 13 R13 0.01815 -0.10352 0.00021 0.03362 14 R14 0.00466 -0.00151 0.00006 0.03600 15 R15 0.03844 0.40306 -0.00008 0.03719 16 R16 0.00276 0.00405 0.00030 0.03945 17 R17 0.43155 0.16051 -0.00003 0.04098 18 R18 0.02952 0.00666 0.00000 0.04342 19 R19 0.03323 0.00401 -0.00011 0.04474 20 R20 -0.07290 0.00030 -0.00011 0.04878 21 R21 -0.04224 -0.09760 0.00022 0.05182 22 R22 0.00419 -0.00808 0.00069 0.05630 23 R23 0.01694 0.00344 -0.00017 0.06189 24 R24 0.00952 -0.01109 0.00014 0.06412 25 R25 0.01809 0.01203 -0.00029 0.07279 26 R26 -0.08214 0.11877 -0.00038 0.09069 27 A1 -0.00735 0.01516 0.00086 0.09296 28 A2 -0.00001 0.02168 -0.00070 0.09890 29 A3 0.00535 -0.03426 -0.00029 0.10452 30 A4 -0.02980 0.03529 0.00022 0.11222 31 A5 -0.01330 0.01807 -0.00005 0.11372 32 A6 0.06228 -0.08306 -0.00145 0.11835 33 A7 0.00140 -0.00040 -0.00127 0.13079 34 A8 0.05795 -0.05862 0.00052 0.14870 35 A9 -0.01063 0.00253 0.00028 0.15389 36 A10 -0.03317 0.00956 -0.00128 0.16380 37 A11 0.01105 -0.01803 0.00099 0.18241 38 A12 0.00510 0.01092 -0.00141 0.19749 39 A13 0.00644 -0.01685 0.00194 0.21455 40 A14 0.01557 0.01151 0.00173 0.28234 41 A15 -0.00308 0.00236 -0.00364 0.28818 42 A16 -0.02952 0.02117 0.00317 0.32051 43 A17 0.00571 -0.02709 0.00019 0.34396 44 A18 0.04019 0.01505 -0.00222 0.36533 45 A19 0.00841 -0.02441 0.00012 0.38605 46 A20 -0.01967 0.01638 -0.00016 0.39199 47 A21 -0.00462 -0.00524 -0.00015 0.39410 48 A22 -0.03687 0.03627 -0.00069 0.39875 49 A23 -0.00977 -0.00721 -0.00024 0.40055 50 A24 0.07265 -0.02971 0.00123 0.40666 51 A25 -0.00858 0.02305 -0.00141 0.40953 52 A26 0.06070 -0.02465 0.00039 0.41345 53 A27 -0.00937 -0.06210 0.00059 0.43630 54 A28 -0.01199 0.01705 0.00085 0.44053 55 A29 0.00773 -0.03878 -0.00098 0.46522 56 A30 0.00314 0.02240 0.00082 0.49133 57 A31 -0.02289 0.04019 0.00051 0.51158 58 A32 -0.04561 -0.01245 0.00069 0.53121 59 A33 0.04069 0.00495 -0.00023 0.58344 60 A34 0.00496 0.00805 -0.00043 0.67188 61 A35 0.11016 -0.03107 0.00064 0.72770 62 A36 0.02347 -0.01350 0.00041 0.84575 63 A37 0.03892 -0.12317 -0.01250 1.06813 64 A38 0.02446 0.02091 0.000001000.00000 65 A39 -0.10047 0.03247 0.000001000.00000 66 A40 -0.01218 0.03514 0.000001000.00000 67 A41 -0.02606 -0.02462 0.000001000.00000 68 A42 0.13494 -0.04031 0.000001000.00000 69 A43 0.09737 -0.03354 0.000001000.00000 70 A44 0.02126 0.01198 0.000001000.00000 71 A45 -0.05747 0.05217 0.000001000.00000 72 A46 -0.06836 -0.01734 0.000001000.00000 73 A47 -0.03355 -0.00748 0.000001000.00000 74 A48 0.02606 -0.01104 0.000001000.00000 75 A49 0.00734 0.01851 0.000001000.00000 76 A50 0.03406 -0.01230 0.000001000.00000 77 A51 -0.08058 0.00821 0.000001000.00000 78 D1 0.14028 -0.14909 0.000001000.00000 79 D2 0.01583 0.00930 0.000001000.00000 80 D3 0.03836 -0.03446 0.000001000.00000 81 D4 0.12799 -0.13613 0.000001000.00000 82 D5 0.00353 0.02226 0.000001000.00000 83 D6 0.02607 -0.02150 0.000001000.00000 84 D7 -0.00640 0.02451 0.000001000.00000 85 D8 -0.01387 0.03141 0.000001000.00000 86 D9 0.00640 0.00578 0.000001000.00000 87 D10 -0.00107 0.01269 0.000001000.00000 88 D11 -0.11552 0.12747 0.000001000.00000 89 D12 -0.12173 0.09941 0.000001000.00000 90 D13 -0.11642 0.09818 0.000001000.00000 91 D14 0.00717 -0.02868 0.000001000.00000 92 D15 0.00096 -0.05674 0.000001000.00000 93 D16 0.00627 -0.05797 0.000001000.00000 94 D17 -0.01012 -0.00213 0.000001000.00000 95 D18 -0.01633 -0.03020 0.000001000.00000 96 D19 -0.01102 -0.03143 0.000001000.00000 97 D20 -0.09583 0.02586 0.000001000.00000 98 D21 -0.01665 0.03167 0.000001000.00000 99 D22 -0.01201 0.02447 0.000001000.00000 100 D23 -0.08026 0.00687 0.000001000.00000 101 D24 -0.00109 0.01268 0.000001000.00000 102 D25 0.00355 0.00548 0.000001000.00000 103 D26 -0.09380 0.02056 0.000001000.00000 104 D27 -0.01462 0.02637 0.000001000.00000 105 D28 -0.00998 0.01917 0.000001000.00000 106 D29 -0.01440 -0.00155 0.000001000.00000 107 D30 -0.01825 -0.03698 0.000001000.00000 108 D31 0.00233 -0.05052 0.000001000.00000 109 D32 -0.01048 0.02723 0.000001000.00000 110 D33 -0.01434 -0.00820 0.000001000.00000 111 D34 0.00624 -0.02174 0.000001000.00000 112 D35 -0.01925 0.02734 0.000001000.00000 113 D36 -0.02311 -0.00809 0.000001000.00000 114 D37 -0.00253 -0.02163 0.000001000.00000 115 D38 0.14203 -0.11523 0.000001000.00000 116 D39 0.01316 0.01025 0.000001000.00000 117 D40 0.03969 -0.07904 0.000001000.00000 118 D41 0.14663 -0.07817 0.000001000.00000 119 D42 0.01775 0.04731 0.000001000.00000 120 D43 0.04429 -0.04198 0.000001000.00000 121 D44 0.15750 -0.06632 0.000001000.00000 122 D45 0.02863 0.05916 0.000001000.00000 123 D46 0.05517 -0.03013 0.000001000.00000 124 D47 -0.07002 0.02512 0.000001000.00000 125 D48 -0.04721 -0.02571 0.000001000.00000 126 D49 -0.04426 -0.00211 0.000001000.00000 127 D50 -0.14019 0.10604 0.000001000.00000 128 D51 -0.13311 0.10504 0.000001000.00000 129 D52 -0.00606 -0.01616 0.000001000.00000 130 D53 0.00102 -0.01717 0.000001000.00000 131 D54 -0.03085 0.06693 0.000001000.00000 132 D55 -0.02377 0.06592 0.000001000.00000 133 D56 0.00789 0.03053 0.000001000.00000 134 D57 0.08082 0.01929 0.000001000.00000 135 D58 0.03595 -0.00630 0.000001000.00000 136 D59 0.01525 0.00555 0.000001000.00000 137 D60 0.08818 -0.00569 0.000001000.00000 138 D61 0.04331 -0.03128 0.000001000.00000 139 D62 0.01183 0.00265 0.000001000.00000 140 D63 0.08476 -0.00859 0.000001000.00000 141 D64 0.03990 -0.03418 0.000001000.00000 142 D65 0.16836 -0.05133 0.000001000.00000 143 D66 0.11250 -0.00580 0.000001000.00000 144 D67 0.03235 0.01454 0.000001000.00000 145 D68 0.19771 -0.16198 0.000001000.00000 146 D69 0.11464 0.03255 0.000001000.00000 147 D70 0.03449 0.05289 0.000001000.00000 148 D71 0.19985 -0.12364 0.000001000.00000 149 D72 -0.04299 -0.02677 0.000001000.00000 150 D73 -0.04524 -0.05647 0.000001000.00000 151 D74 -0.00121 -0.01558 0.000001000.00000 152 D75 -0.15275 0.03489 0.000001000.00000 153 D76 0.07832 -0.05402 0.000001000.00000 154 D77 0.14229 -0.04760 0.000001000.00000 155 D78 -0.00925 0.00288 0.000001000.00000 156 D79 0.22182 -0.08603 0.000001000.00000 157 D80 -0.06589 0.14199 0.000001000.00000 158 D81 -0.21744 0.19247 0.000001000.00000 159 D82 0.01364 0.10356 0.000001000.00000 160 D83 -0.04841 0.01941 0.000001000.00000 161 D84 -0.03289 0.02095 0.000001000.00000 162 D85 -0.01766 -0.01957 0.000001000.00000 163 D86 -0.00214 -0.01803 0.000001000.00000 164 D87 -0.23231 0.08676 0.000001000.00000 165 D88 -0.21679 0.08830 0.000001000.00000 166 D89 -0.14773 0.03421 0.000001000.00000 167 D90 0.09013 -0.07716 0.000001000.00000 168 D91 0.03792 0.02915 0.000001000.00000 169 D92 0.02583 0.02773 0.000001000.00000 RFO step: Lambda0=1.999602173D-08 Lambda=-1.27719479D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07331846 RMS(Int)= 0.00259585 Iteration 2 RMS(Cart)= 0.00324639 RMS(Int)= 0.00070117 Iteration 3 RMS(Cart)= 0.00000915 RMS(Int)= 0.00070114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63065 -0.00022 0.00000 0.00217 0.00188 2.63253 R2 2.64076 0.00004 0.00000 0.00326 0.00272 2.64348 R3 2.08037 0.00009 0.00000 -0.00037 -0.00037 2.08000 R4 2.81898 0.00089 0.00000 -0.00402 -0.00400 2.81498 R5 2.08375 -0.00030 0.00000 -0.00064 -0.00064 2.08311 R6 4.14339 -0.00103 0.00000 0.00683 0.00677 4.15016 R7 2.87571 -0.00031 0.00000 0.00006 0.00039 2.87611 R8 2.12447 0.00002 0.00000 0.00298 0.00298 2.12745 R9 2.12429 0.00004 0.00000 -0.00170 -0.00170 2.12258 R10 2.81998 0.00009 0.00000 0.00284 0.00327 2.82325 R11 2.12999 0.00001 0.00000 -0.00172 -0.00172 2.12827 R12 2.11629 0.00043 0.00000 0.00452 0.00448 2.12077 R13 2.63403 0.00146 0.00000 0.00944 0.00921 2.64324 R14 2.08223 0.00024 0.00000 0.00088 0.00088 2.08311 R15 4.03528 0.00035 0.00000 -0.03019 -0.03021 4.00506 R16 2.07918 0.00001 0.00000 0.00038 0.00038 2.07956 R17 4.54808 0.00071 0.00000 -0.18896 -0.18892 4.35916 R18 2.81158 -0.00097 0.00000 0.00099 0.00094 2.81252 R19 2.65710 0.00288 0.00000 0.03443 0.03532 2.69243 R20 2.31885 -0.01295 0.00000 -0.04292 -0.04292 2.27593 R21 2.66736 -0.00137 0.00000 -0.01196 -0.01264 2.65472 R22 2.06566 -0.00047 0.00000 -0.00257 -0.00257 2.06308 R23 2.81743 -0.00025 0.00000 0.00258 0.00205 2.81948 R24 2.06477 0.00064 0.00000 -0.00371 -0.00361 2.06117 R25 2.66105 -0.00012 0.00000 -0.00926 -0.00863 2.65242 R26 2.30659 -0.00013 0.00000 -0.00333 -0.00333 2.30326 A1 2.07139 0.00008 0.00000 -0.01161 -0.01191 2.05949 A2 2.10184 -0.00009 0.00000 0.00704 0.00722 2.10906 A3 2.09625 0.00004 0.00000 0.00287 0.00284 2.09909 A4 2.11500 0.00031 0.00000 -0.00080 -0.00020 2.11480 A5 2.08666 -0.00019 0.00000 0.02942 0.02807 2.11473 A6 1.68142 -0.00072 0.00000 -0.04437 -0.04438 1.63704 A7 2.01955 0.00009 0.00000 -0.01730 -0.01687 2.00268 A8 1.59599 0.00088 0.00000 0.04174 0.04019 1.63619 A9 1.76455 -0.00066 0.00000 -0.02753 -0.02563 1.73893 A10 1.97221 -0.00007 0.00000 0.02166 0.02089 1.99310 A11 1.90213 0.00003 0.00000 -0.02517 -0.02485 1.87728 A12 1.91282 0.00022 0.00000 0.00136 0.00126 1.91408 A13 1.91526 -0.00003 0.00000 -0.02191 -0.02112 1.89414 A14 1.90809 -0.00006 0.00000 0.00699 0.00654 1.91463 A15 1.84929 -0.00008 0.00000 0.01669 0.01667 1.86595 A16 1.97175 0.00009 0.00000 -0.01491 -0.01561 1.95615 A17 1.90058 0.00014 0.00000 0.00387 0.00465 1.90524 A18 1.92093 -0.00023 0.00000 -0.00258 -0.00320 1.91773 A19 1.85898 -0.00004 0.00000 0.01374 0.01379 1.87277 A20 1.94236 -0.00017 0.00000 0.00534 0.00585 1.94821 A21 1.86466 0.00023 0.00000 -0.00437 -0.00439 1.86027 A22 2.05549 0.00031 0.00000 0.01538 0.01560 2.07109 A23 2.03859 -0.00028 0.00000 -0.00381 -0.00338 2.03520 A24 1.70334 0.00033 0.00000 -0.01453 -0.01571 1.68763 A25 2.09860 0.00021 0.00000 -0.02010 -0.02069 2.07791 A26 1.70600 -0.00110 0.00000 0.00734 0.00728 1.71327 A27 1.70169 0.00027 0.00000 0.02580 0.02683 1.72852 A28 2.05475 -0.00037 0.00000 0.00716 0.00699 2.06174 A29 2.10315 0.00017 0.00000 -0.00298 -0.00298 2.10017 A30 2.11375 0.00018 0.00000 -0.00541 -0.00538 2.10837 A31 1.59747 0.00000 0.00000 0.03382 0.03303 1.63051 A32 1.90434 -0.00028 0.00000 -0.00628 -0.00744 1.89690 A33 2.36657 -0.00256 0.00000 -0.02495 -0.02459 2.34198 A34 2.01214 0.00284 0.00000 0.03073 0.03109 2.04322 A35 1.78657 -0.00016 0.00000 -0.01191 -0.01038 1.77619 A36 1.85157 0.00006 0.00000 0.00108 -0.00117 1.85040 A37 1.53993 -0.00012 0.00000 -0.01444 -0.01367 1.52625 A38 1.86735 0.00047 0.00000 0.00405 0.00344 1.87080 A39 2.09663 -0.00023 0.00000 -0.01288 -0.01296 2.08367 A40 2.20609 -0.00016 0.00000 0.02120 0.02155 2.22764 A41 1.89956 0.00032 0.00000 -0.00299 -0.00496 1.89460 A42 1.72173 -0.00040 0.00000 -0.02432 -0.02263 1.69910 A43 1.54678 -0.00010 0.00000 0.01928 0.01925 1.56603 A44 1.86409 0.00048 0.00000 0.00155 0.00040 1.86449 A45 2.19990 -0.00020 0.00000 0.01313 0.01382 2.21372 A46 2.10887 -0.00023 0.00000 -0.01339 -0.01282 2.09605 A47 1.90252 0.00021 0.00000 0.00550 0.00351 1.90604 A48 2.35038 -0.00017 0.00000 -0.00196 -0.00135 2.34903 A49 2.03023 -0.00005 0.00000 -0.00395 -0.00327 2.02696 A50 1.88595 -0.00089 0.00000 -0.00815 -0.00863 1.87733 A51 1.86669 0.00010 0.00000 0.03437 0.03386 1.90055 D1 0.54803 -0.00016 0.00000 -0.00365 -0.00377 0.54426 D2 -2.98031 0.00047 0.00000 0.02660 0.02767 -2.95264 D3 -1.11977 -0.00081 0.00000 -0.02535 -0.02370 -1.14347 D4 -2.77051 0.00007 0.00000 -0.01425 -0.01493 -2.78543 D5 -0.01566 0.00071 0.00000 0.01599 0.01651 0.00086 D6 1.84488 -0.00058 0.00000 -0.03596 -0.03486 1.81002 D7 -0.04733 0.00019 0.00000 0.01424 0.01455 -0.03278 D8 2.93341 0.00009 0.00000 0.00522 0.00488 2.93829 D9 -3.01256 -0.00003 0.00000 0.02437 0.02517 -2.98739 D10 -0.03183 -0.00013 0.00000 0.01535 0.01551 -0.01632 D11 -0.34664 -0.00033 0.00000 -0.03392 -0.03444 -0.38108 D12 1.78744 -0.00040 0.00000 -0.06544 -0.06539 1.72206 D13 -2.47927 -0.00036 0.00000 -0.05880 -0.05866 -2.53793 D14 -3.11552 -0.00088 0.00000 -0.07274 -0.07322 3.09444 D15 -0.98143 -0.00094 0.00000 -0.10425 -0.10417 -1.08560 D16 1.03504 -0.00091 0.00000 -0.09761 -0.09744 0.93760 D17 1.36899 -0.00059 0.00000 -0.06045 -0.06187 1.30713 D18 -2.78010 -0.00066 0.00000 -0.09196 -0.09281 -2.87292 D19 -0.76363 -0.00062 0.00000 -0.08532 -0.08609 -0.84972 D20 -0.89260 0.00035 0.00000 0.10518 0.10543 -0.78717 D21 1.06213 0.00083 0.00000 0.10525 0.10468 1.16681 D22 -2.99548 0.00063 0.00000 0.12294 0.12263 -2.87285 D23 -3.01481 -0.00002 0.00000 0.10424 0.10511 -2.90969 D24 -1.06008 0.00046 0.00000 0.10432 0.10437 -0.95571 D25 1.16550 0.00026 0.00000 0.12201 0.12231 1.28782 D26 1.23395 -0.00023 0.00000 0.11580 0.11694 1.35088 D27 -3.09451 0.00024 0.00000 0.11587 0.11619 -2.97832 D28 -0.86893 0.00004 0.00000 0.13356 0.13413 -0.73479 D29 -0.28258 0.00055 0.00000 0.05171 0.05191 -0.23067 D30 1.77907 0.00065 0.00000 0.06226 0.06253 1.84160 D31 -2.46553 0.00089 0.00000 0.05777 0.05811 -2.40741 D32 -2.40931 0.00059 0.00000 0.08503 0.08492 -2.32439 D33 -0.34765 0.00069 0.00000 0.09558 0.09553 -0.25212 D34 1.69093 0.00092 0.00000 0.09109 0.09112 1.78205 D35 1.85269 0.00074 0.00000 0.07333 0.07319 1.92588 D36 -2.36884 0.00084 0.00000 0.08388 0.08380 -2.28504 D37 -0.33025 0.00107 0.00000 0.07939 0.07939 -0.25086 D38 0.77486 -0.00054 0.00000 -0.04245 -0.04218 0.73268 D39 -2.80910 0.00005 0.00000 -0.06733 -0.06682 -2.87592 D40 -1.02174 0.00047 0.00000 -0.04662 -0.04547 -1.06721 D41 -1.31094 -0.00074 0.00000 -0.04756 -0.04773 -1.35866 D42 1.38829 -0.00016 0.00000 -0.07244 -0.07237 1.31592 D43 -3.10754 0.00026 0.00000 -0.05173 -0.05102 3.12463 D44 2.94614 -0.00090 0.00000 -0.05307 -0.05369 2.89245 D45 -0.63782 -0.00032 0.00000 -0.07796 -0.07834 -0.71616 D46 1.14954 0.00010 0.00000 -0.05725 -0.05698 1.09255 D47 1.48621 -0.00018 0.00000 -0.01430 -0.01514 1.47107 D48 -0.71346 0.00000 0.00000 0.00311 0.00322 -0.71024 D49 -2.73608 0.00000 0.00000 -0.01358 -0.01382 -2.74990 D50 -0.62156 0.00014 0.00000 0.00061 0.00056 -0.62100 D51 2.68192 0.00024 0.00000 0.00944 0.01004 2.69196 D52 2.97817 -0.00033 0.00000 0.02169 0.02097 2.99914 D53 -0.00154 -0.00024 0.00000 0.03052 0.03045 0.02891 D54 1.17348 -0.00002 0.00000 -0.00806 -0.00941 1.16406 D55 -1.80623 0.00007 0.00000 0.00077 0.00006 -1.80617 D56 1.14697 -0.00004 0.00000 0.10269 0.10253 1.24950 D57 3.08696 0.00041 0.00000 0.09318 0.09217 -3.10405 D58 -1.08457 0.00014 0.00000 0.08122 0.08067 -1.00390 D59 -0.93882 -0.00018 0.00000 0.08845 0.08842 -0.85040 D60 1.00118 0.00027 0.00000 0.07894 0.07806 1.07924 D61 3.11283 0.00000 0.00000 0.06698 0.06656 -3.10379 D62 -3.06889 -0.00020 0.00000 0.10128 0.10130 -2.96759 D63 -1.12889 0.00026 0.00000 0.09177 0.09095 -1.03795 D64 0.98276 -0.00002 0.00000 0.07980 0.07945 1.06220 D65 -0.16607 0.00032 0.00000 0.04022 0.04088 -0.12519 D66 1.95245 0.00014 0.00000 0.03994 0.03810 1.99055 D67 0.00953 -0.00003 0.00000 0.04224 0.04248 0.05200 D68 -2.66915 -0.00016 0.00000 0.01209 0.01247 -2.65667 D69 -1.20890 0.00032 0.00000 0.00603 0.00462 -1.20428 D70 3.13136 0.00015 0.00000 0.00832 0.00900 3.14035 D71 0.45268 0.00003 0.00000 -0.02183 -0.02101 0.43168 D72 0.01032 0.00001 0.00000 0.02187 0.02130 0.03161 D73 -3.11598 -0.00007 0.00000 0.04873 0.04887 -3.06711 D74 -0.07880 -0.00013 0.00000 -0.10185 -0.10153 -0.18033 D75 -1.92194 -0.00002 0.00000 -0.07375 -0.07415 -1.99608 D76 1.71062 -0.00011 0.00000 -0.07180 -0.07249 1.63812 D77 1.81891 -0.00009 0.00000 -0.11311 -0.11228 1.70663 D78 -0.02423 0.00002 0.00000 -0.08502 -0.08489 -0.10912 D79 -2.67486 -0.00007 0.00000 -0.08306 -0.08324 -2.75810 D80 -1.82318 0.00004 0.00000 -0.09271 -0.09157 -1.91475 D81 2.61687 0.00016 0.00000 -0.06462 -0.06419 2.55269 D82 -0.03376 0.00007 0.00000 -0.06266 -0.06253 -0.09629 D83 -1.93680 -0.00034 0.00000 0.11411 0.11564 -1.82116 D84 1.21719 -0.00038 0.00000 0.15767 0.15896 1.37615 D85 0.03146 -0.00001 0.00000 0.10180 0.10169 0.13315 D86 -3.09773 -0.00005 0.00000 0.14536 0.14501 -2.95272 D87 2.71307 0.00007 0.00000 0.10868 0.10889 2.82195 D88 -0.41613 0.00003 0.00000 0.15224 0.15220 -0.26393 D89 -1.37890 -0.00056 0.00000 -0.04262 -0.04295 -1.42185 D90 2.31612 -0.00083 0.00000 -0.04558 -0.04577 2.27035 D91 -0.02550 0.00001 0.00000 -0.07514 -0.07424 -0.09974 D92 3.10625 0.00004 0.00000 -0.10970 -0.10859 2.99766 Item Value Threshold Converged? Maximum Force 0.012947 0.000450 NO RMS Force 0.001147 0.000300 NO Maximum Displacement 0.278293 0.001800 NO RMS Displacement 0.072736 0.001200 NO Predicted change in Energy=-5.525801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500231 1.089012 0.474275 2 6 0 -0.192891 1.148372 -0.003223 3 6 0 0.643873 2.365560 0.189785 4 6 0 -0.153591 3.637591 0.439552 5 6 0 -1.604102 3.461292 0.128157 6 6 0 -2.236121 2.277671 0.523218 7 1 0 -0.076039 3.914726 1.528394 8 1 0 0.293443 4.488235 -0.140139 9 1 0 1.311275 2.181657 1.077580 10 1 0 1.314995 2.507894 -0.699578 11 1 0 0.373422 0.230499 -0.231135 12 1 0 -1.998473 0.120967 0.636008 13 1 0 -3.320589 2.252657 0.708423 14 1 0 -2.203421 4.381272 0.030207 15 6 0 -1.927486 0.771526 -2.288104 16 6 0 -0.805609 1.716036 -2.034354 17 6 0 -1.361591 3.001635 -1.926522 18 6 0 -2.808985 2.876148 -2.266203 19 8 0 -3.136325 1.517613 -2.397815 20 8 0 -2.000957 -0.418804 -2.456117 21 8 0 -3.707045 3.669002 -2.490747 22 1 0 0.202099 1.450692 -2.359940 23 1 0 -0.845841 3.951521 -2.072792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393077 0.000000 3 C 2.511511 1.489622 0.000000 4 C 2.882689 2.528598 1.521971 0.000000 5 C 2.399645 2.712633 2.501563 1.493998 0.000000 6 C 1.398871 2.393166 2.900563 2.488637 1.398742 7 H 3.335287 3.164209 2.170267 1.126230 2.121613 8 H 3.892234 3.377862 2.176557 1.122264 2.174230 9 H 3.076104 2.120927 1.125800 2.161633 3.322393 10 H 3.364023 2.146376 1.123223 2.174989 3.180447 11 H 2.178353 1.102336 2.192898 3.512241 3.804959 12 H 1.100689 2.173546 3.495612 3.976032 3.401648 13 H 2.173154 3.392400 3.999836 3.467018 2.178034 14 H 3.395681 3.807229 3.492226 2.218655 1.102335 15 C 2.813198 2.893356 3.910596 4.336028 3.630115 16 C 2.677476 2.196169 2.733071 3.199643 2.891361 17 C 3.072650 2.915394 2.984164 2.731669 2.119388 18 C 3.523764 3.866553 4.267881 3.866785 2.743555 19 O 3.333077 3.812376 4.658818 4.630514 3.536401 20 O 3.333382 3.426635 4.663540 5.315261 4.678794 21 O 4.507520 4.989051 5.273965 4.605939 3.365141 22 H 3.325885 2.408636 2.744676 3.570182 3.673622 23 H 3.887124 3.545011 3.139072 2.624811 2.378963 6 7 8 9 10 6 C 0.000000 7 H 2.890723 0.000000 8 H 3.424227 1.802618 0.000000 9 H 3.591734 2.265259 2.799843 0.000000 10 H 3.762799 2.979598 2.297453 1.806857 0.000000 11 H 3.401423 4.107491 4.259459 2.529688 2.508491 12 H 2.172688 4.345654 4.992827 3.923756 4.296543 13 H 1.100453 3.736567 4.333485 4.647094 4.851417 14 H 2.160849 2.643480 2.504953 4.276492 4.052331 15 C 3.204257 5.279508 4.833240 4.879125 4.006503 16 C 2.983786 4.249669 3.532854 3.792378 2.627856 17 C 2.700029 3.797739 2.853119 4.103804 2.985513 18 C 2.909848 4.790261 4.091947 5.351611 4.426865 19 O 3.149681 5.525089 5.068038 5.683350 4.866098 20 O 4.025260 6.193635 5.891270 5.497298 4.758837 21 O 3.630896 5.421999 4.711731 6.334721 5.456862 22 H 3.865412 4.611720 3.763314 3.685257 2.261198 23 H 3.387318 3.682728 2.306768 4.208374 2.939215 11 12 13 14 15 11 H 0.000000 12 H 2.527810 0.000000 13 H 4.314813 2.509449 0.000000 14 H 4.892580 4.308039 2.497808 0.000000 15 C 3.133370 2.996448 3.621278 4.298950 0.000000 16 C 2.616970 3.331367 3.759776 3.649628 1.488319 17 C 3.682907 3.907740 3.367726 2.537886 2.329026 18 C 4.611797 4.082987 3.082025 2.811691 2.281875 19 O 4.320820 3.528372 3.197335 3.868610 1.424771 20 O 3.318104 3.138885 4.346543 5.409578 1.204372 21 O 5.794770 5.028357 3.519953 3.020501 3.406356 22 H 2.459680 3.947960 4.739971 4.481923 2.236416 23 H 4.327159 4.831077 4.092148 2.539747 3.365810 16 17 18 19 20 16 C 0.000000 17 C 1.404817 0.000000 18 C 2.326614 1.492005 0.000000 19 O 2.367216 2.360957 1.403599 0.000000 20 O 2.482797 3.519753 3.397894 2.245477 0.000000 21 O 3.527139 2.502975 1.218831 2.227742 4.429684 22 H 1.091736 2.244639 3.332767 3.339309 2.890972 23 H 2.236178 1.090723 2.246724 3.357955 4.536625 21 22 23 21 O 0.000000 22 H 4.496601 0.000000 23 H 2.905339 2.726679 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931497 -0.917433 1.310578 2 6 0 1.464554 -1.338938 0.094499 3 6 0 2.424442 -0.488055 -0.662855 4 6 0 2.358676 0.991258 -0.311137 5 6 0 1.138824 1.325764 0.483909 6 6 0 0.743739 0.455098 1.504854 7 1 0 3.252951 1.261836 0.317713 8 1 0 2.425501 1.609016 -1.245688 9 1 0 3.461723 -0.863427 -0.437980 10 1 0 2.260224 -0.622672 -1.765825 11 1 0 1.471750 -2.404864 -0.186386 12 1 0 0.504815 -1.641819 2.021015 13 1 0 0.155483 0.819920 2.360341 14 1 0 0.876329 2.393709 0.559615 15 6 0 -1.404156 -1.162094 -0.238275 16 6 0 -0.272767 -0.664443 -1.067367 17 6 0 -0.278079 0.737541 -0.978344 18 6 0 -1.504951 1.117473 -0.219058 19 8 0 -2.115798 -0.042717 0.281857 20 8 0 -1.836414 -2.255586 0.022381 21 8 0 -2.083606 2.167149 0.002052 22 1 0 0.099845 -1.278823 -1.889307 23 1 0 0.167248 1.439329 -1.684640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2644169 0.8630602 0.6539724 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 469.3873036212 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999040 -0.033113 0.004123 -0.028378 Ang= -5.02 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) = -0.484801041298E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-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 0.001193227 0.001962018 -0.001922016 2 6 -0.001826714 0.001472375 -0.001310882 3 6 0.002156687 0.000768570 0.002040757 4 6 -0.002310934 -0.002792850 -0.001661068 5 6 -0.001541757 -0.000079621 0.005725769 6 6 0.002621875 0.000871230 0.000282986 7 1 -0.000057427 0.000431095 -0.000235756 8 1 -0.001965051 -0.000701030 -0.000425184 9 1 0.000811257 -0.000259257 -0.000315103 10 1 0.000524637 -0.000367814 0.000469964 11 1 -0.002292676 -0.001036505 -0.000168990 12 1 0.000515313 0.000052515 0.000606837 13 1 0.000233054 0.000079060 0.000147317 14 1 0.000670403 0.000738740 -0.001302100 15 6 -0.002709083 0.035971720 -0.000999589 16 6 0.002587989 -0.002685226 0.003901205 17 6 -0.003633608 0.002326997 -0.001897042 18 6 0.002880978 -0.002712699 0.000315416 19 8 0.008305620 -0.008190591 -0.000403879 20 8 -0.005515637 -0.032578324 -0.003519851 21 8 -0.003825958 0.004381197 0.001687029 22 1 0.001164756 0.001395040 0.000989006 23 1 0.002013050 0.000953362 -0.002004828 ------------------------------------------------------------------- Cartesian Forces: Max 0.035971720 RMS 0.006324691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033025990 RMS 0.002821040 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08515 0.00166 0.00531 0.01155 0.01169 Eigenvalues --- 0.01256 0.01727 0.01785 0.02136 0.02564 Eigenvalues --- 0.02857 0.03002 0.03379 0.03611 0.03752 Eigenvalues --- 0.03956 0.04101 0.04346 0.04485 0.04882 Eigenvalues --- 0.05188 0.05631 0.06181 0.06407 0.07278 Eigenvalues --- 0.09073 0.09301 0.09902 0.10443 0.11205 Eigenvalues --- 0.11361 0.11926 0.13083 0.14912 0.15480 Eigenvalues --- 0.16442 0.18311 0.19720 0.21473 0.28192 Eigenvalues --- 0.28951 0.32226 0.34401 0.36488 0.38615 Eigenvalues --- 0.39200 0.39414 0.39866 0.40074 0.40671 Eigenvalues --- 0.40947 0.41346 0.43571 0.44077 0.46538 Eigenvalues --- 0.49240 0.51187 0.53060 0.58373 0.67186 Eigenvalues --- 0.72799 0.84574 1.084541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 D68 R17 1 0.60482 0.40299 0.19382 -0.16024 0.15758 D1 D80 D4 D11 D71 1 -0.14913 0.14450 -0.13679 0.12789 -0.12205 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02124 -0.09962 0.00094 -0.08515 2 R2 -0.02493 0.08934 0.00182 0.00166 3 R3 0.00360 0.00218 0.00279 0.00531 4 R4 0.05844 -0.02444 0.00009 0.01155 5 R5 0.00549 0.00097 0.00008 0.01169 6 R6 -0.02520 0.60482 -0.00015 0.01256 7 R7 0.07491 0.00360 0.00099 0.01727 8 R8 0.00838 0.00463 -0.00100 0.01785 9 R9 0.00846 0.00003 0.00002 0.02136 10 R10 0.02138 -0.01851 -0.00018 0.02564 11 R11 0.00842 0.00705 0.00082 0.02857 12 R12 -0.00275 -0.01476 -0.00139 0.03002 13 R13 0.01696 -0.10558 -0.00157 0.03379 14 R14 0.00547 -0.00150 0.00106 0.03611 15 R15 0.05088 0.40299 0.00219 0.03752 16 R16 0.00359 0.00405 0.00164 0.03956 17 R17 0.44574 0.15758 -0.00119 0.04101 18 R18 0.03100 0.00604 -0.00039 0.04346 19 R19 0.03452 0.00382 -0.00133 0.04485 20 R20 -0.07858 -0.00015 -0.00102 0.04882 21 R21 -0.04345 -0.09880 -0.00089 0.05188 22 R22 0.00454 -0.00813 0.00142 0.05631 23 R23 0.01984 0.00420 0.00022 0.06181 24 R24 0.00966 -0.01171 0.00092 0.06407 25 R25 0.01721 0.01222 0.00001 0.07278 26 R26 -0.08618 0.11865 -0.00061 0.09073 27 A1 -0.00807 0.01744 -0.00083 0.09301 28 A2 0.00011 0.02096 0.00022 0.09902 29 A3 0.00532 -0.03568 -0.00146 0.10443 30 A4 -0.02886 0.03480 0.00078 0.11205 31 A5 -0.01011 0.01490 0.00012 0.11361 32 A6 0.06381 -0.08345 0.00036 0.11926 33 A7 0.00190 -0.00136 0.00086 0.13083 34 A8 0.05857 -0.05906 0.00179 0.14912 35 A9 -0.01549 0.00311 0.00274 0.15480 36 A10 -0.03500 0.00908 0.00230 0.16442 37 A11 0.00989 -0.01700 -0.00514 0.18311 38 A12 0.00672 0.00939 -0.00081 0.19720 39 A13 0.00559 -0.01824 0.00024 0.21473 40 A14 0.01706 0.01266 -0.00360 0.28192 41 A15 -0.00265 0.00275 0.00659 0.28951 42 A16 -0.02960 0.02203 -0.00860 0.32226 43 A17 0.00584 -0.02717 -0.00054 0.34401 44 A18 0.04025 0.01411 0.00499 0.36488 45 A19 0.00842 -0.02517 -0.00170 0.38615 46 A20 -0.02002 0.01771 0.00054 0.39200 47 A21 -0.00406 -0.00520 -0.00064 0.39414 48 A22 -0.03465 0.03605 0.00168 0.39866 49 A23 -0.01273 -0.00747 -0.00038 0.40074 50 A24 0.07228 -0.02913 -0.00348 0.40671 51 A25 -0.01081 0.02564 0.00204 0.40947 52 A26 0.06336 -0.02518 0.00070 0.41346 53 A27 -0.01143 -0.06198 -0.00066 0.43571 54 A28 -0.01209 0.01434 -0.00046 0.44077 55 A29 0.00714 -0.03716 -0.00204 0.46538 56 A30 0.00335 0.02346 -0.00061 0.49240 57 A31 -0.02153 0.04243 0.00252 0.51187 58 A32 -0.04461 -0.01282 0.00015 0.53060 59 A33 0.04012 0.00547 0.00148 0.58373 60 A34 0.00476 0.00890 0.00106 0.67186 61 A35 0.10653 -0.03464 -0.00472 0.72799 62 A36 0.02263 -0.01374 0.00323 0.84574 63 A37 0.03964 -0.11942 0.03217 1.08454 64 A38 0.02416 0.02246 0.000001000.00000 65 A39 -0.09487 0.02866 0.000001000.00000 66 A40 -0.01098 0.03246 0.000001000.00000 67 A41 -0.02858 -0.02660 0.000001000.00000 68 A42 0.13296 -0.03853 0.000001000.00000 69 A43 0.09941 -0.03465 0.000001000.00000 70 A44 0.02057 0.01093 0.000001000.00000 71 A45 -0.05676 0.05423 0.000001000.00000 72 A46 -0.06534 -0.01827 0.000001000.00000 73 A47 -0.03200 -0.00602 0.000001000.00000 74 A48 0.02801 -0.01176 0.000001000.00000 75 A49 0.00327 0.01765 0.000001000.00000 76 A50 0.03323 -0.01215 0.000001000.00000 77 A51 -0.08695 0.00844 0.000001000.00000 78 D1 0.14146 -0.14913 0.000001000.00000 79 D2 0.01699 0.01343 0.000001000.00000 80 D3 0.03715 -0.03295 0.000001000.00000 81 D4 0.12621 -0.13679 0.000001000.00000 82 D5 0.00174 0.02577 0.000001000.00000 83 D6 0.02190 -0.02061 0.000001000.00000 84 D7 -0.00730 0.02694 0.000001000.00000 85 D8 -0.01751 0.03357 0.000001000.00000 86 D9 0.00843 0.00837 0.000001000.00000 87 D10 -0.00178 0.01499 0.000001000.00000 88 D11 -0.11664 0.12789 0.000001000.00000 89 D12 -0.12469 0.09851 0.000001000.00000 90 D13 -0.11884 0.09734 0.000001000.00000 91 D14 0.00216 -0.02745 0.000001000.00000 92 D15 -0.00589 -0.05683 0.000001000.00000 93 D16 -0.00004 -0.05800 0.000001000.00000 94 D17 -0.00939 -0.00196 0.000001000.00000 95 D18 -0.01744 -0.03135 0.000001000.00000 96 D19 -0.01159 -0.03252 0.000001000.00000 97 D20 -0.08533 0.02879 0.000001000.00000 98 D21 -0.00926 0.03506 0.000001000.00000 99 D22 -0.00380 0.02734 0.000001000.00000 100 D23 -0.07064 0.01048 0.000001000.00000 101 D24 0.00543 0.01675 0.000001000.00000 102 D25 0.01088 0.00903 0.000001000.00000 103 D26 -0.08311 0.02441 0.000001000.00000 104 D27 -0.00703 0.03069 0.000001000.00000 105 D28 -0.00158 0.02296 0.000001000.00000 106 D29 -0.01615 0.00095 0.000001000.00000 107 D30 -0.02017 -0.03448 0.000001000.00000 108 D31 0.00121 -0.04841 0.000001000.00000 109 D32 -0.01011 0.02971 0.000001000.00000 110 D33 -0.01413 -0.00572 0.000001000.00000 111 D34 0.00726 -0.01966 0.000001000.00000 112 D35 -0.01953 0.02975 0.000001000.00000 113 D36 -0.02355 -0.00568 0.000001000.00000 114 D37 -0.00216 -0.01961 0.000001000.00000 115 D38 0.14455 -0.11574 0.000001000.00000 116 D39 0.01355 0.01043 0.000001000.00000 117 D40 0.03670 -0.07816 0.000001000.00000 118 D41 0.14943 -0.07907 0.000001000.00000 119 D42 0.01843 0.04710 0.000001000.00000 120 D43 0.04158 -0.04149 0.000001000.00000 121 D44 0.16021 -0.06741 0.000001000.00000 122 D45 0.02921 0.05876 0.000001000.00000 123 D46 0.05235 -0.02983 0.000001000.00000 124 D47 -0.07657 0.02723 0.000001000.00000 125 D48 -0.05356 -0.02439 0.000001000.00000 126 D49 -0.05055 -0.00052 0.000001000.00000 127 D50 -0.14326 0.10665 0.000001000.00000 128 D51 -0.13338 0.10618 0.000001000.00000 129 D52 -0.00829 -0.01383 0.000001000.00000 130 D53 0.00159 -0.01430 0.000001000.00000 131 D54 -0.03046 0.06727 0.000001000.00000 132 D55 -0.02058 0.06679 0.000001000.00000 133 D56 0.01432 0.03429 0.000001000.00000 134 D57 0.08325 0.02349 0.000001000.00000 135 D58 0.04109 -0.00276 0.000001000.00000 136 D59 0.01925 0.00939 0.000001000.00000 137 D60 0.08818 -0.00141 0.000001000.00000 138 D61 0.04602 -0.02766 0.000001000.00000 139 D62 0.01627 0.00585 0.000001000.00000 140 D63 0.08520 -0.00495 0.000001000.00000 141 D64 0.04304 -0.03120 0.000001000.00000 142 D65 0.17634 -0.04668 0.000001000.00000 143 D66 0.10920 -0.00710 0.000001000.00000 144 D67 0.03214 0.01461 0.000001000.00000 145 D68 0.19399 -0.16024 0.000001000.00000 146 D69 0.11516 0.03109 0.000001000.00000 147 D70 0.03810 0.05279 0.000001000.00000 148 D71 0.19995 -0.12205 0.000001000.00000 149 D72 -0.03848 -0.02532 0.000001000.00000 150 D73 -0.04485 -0.05608 0.000001000.00000 151 D74 -0.00552 -0.01217 0.000001000.00000 152 D75 -0.15267 0.03716 0.000001000.00000 153 D76 0.07471 -0.05304 0.000001000.00000 154 D77 0.13321 -0.04773 0.000001000.00000 155 D78 -0.01394 0.00160 0.000001000.00000 156 D79 0.21344 -0.08860 0.000001000.00000 157 D80 -0.07240 0.14450 0.000001000.00000 158 D81 -0.21955 0.19382 0.000001000.00000 159 D82 0.00782 0.10362 0.000001000.00000 160 D83 -0.03834 0.02195 0.000001000.00000 161 D84 -0.02070 0.02453 0.000001000.00000 162 D85 -0.01346 -0.01841 0.000001000.00000 163 D86 0.00418 -0.01583 0.000001000.00000 164 D87 -0.22182 0.08826 0.000001000.00000 165 D88 -0.20417 0.09084 0.000001000.00000 166 D89 -0.15584 0.03571 0.000001000.00000 167 D90 0.07717 -0.07599 0.000001000.00000 168 D91 0.03349 0.02910 0.000001000.00000 169 D92 0.02066 0.02616 0.000001000.00000 RFO step: Lambda0=1.032664984D-05 Lambda=-3.89370525D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04520714 RMS(Int)= 0.00108500 Iteration 2 RMS(Cart)= 0.00133726 RMS(Int)= 0.00024331 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00024331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63253 -0.00231 0.00000 -0.00204 -0.00191 2.63062 R2 2.64348 -0.00115 0.00000 -0.00295 -0.00269 2.64079 R3 2.08000 -0.00019 0.00000 0.00015 0.00015 2.08015 R4 2.81498 0.00083 0.00000 0.00142 0.00145 2.81643 R5 2.08311 -0.00028 0.00000 -0.00014 -0.00014 2.08297 R6 4.15016 -0.00054 0.00000 -0.01089 -0.01093 4.13923 R7 2.87611 0.00061 0.00000 0.00238 0.00235 2.87846 R8 2.12745 0.00027 0.00000 0.00043 0.00043 2.12788 R9 2.12258 -0.00011 0.00000 -0.00039 -0.00039 2.12219 R10 2.82325 -0.00203 0.00000 -0.00953 -0.00965 2.81360 R11 2.12827 -0.00013 0.00000 0.00080 0.00080 2.12907 R12 2.12077 -0.00058 0.00000 -0.00039 -0.00033 2.12044 R13 2.64324 -0.00286 0.00000 -0.00961 -0.00948 2.63375 R14 2.08311 0.00037 0.00000 0.00037 0.00037 2.08348 R15 4.00506 0.00258 0.00000 0.02975 0.02949 4.03455 R16 2.07956 -0.00021 0.00000 0.00016 0.00016 2.07971 R17 4.35916 -0.00088 0.00000 -0.00388 -0.00372 4.35544 R18 2.81252 0.00295 0.00000 -0.00017 -0.00012 2.81240 R19 2.69243 -0.00853 0.00000 -0.03718 -0.03681 2.65561 R20 2.27593 0.03303 0.00000 0.03319 0.03319 2.30913 R21 2.65472 0.00252 0.00000 0.00605 0.00548 2.66020 R22 2.06308 0.00044 0.00000 0.00161 0.00161 2.06469 R23 2.81948 -0.00067 0.00000 -0.00021 -0.00047 2.81901 R24 2.06117 0.00125 0.00000 0.00265 0.00266 2.06383 R25 2.65242 0.00256 0.00000 0.01272 0.01291 2.66533 R26 2.30326 0.00536 0.00000 0.00354 0.00354 2.30680 A1 2.05949 0.00107 0.00000 0.00435 0.00412 2.06361 A2 2.10906 -0.00075 0.00000 -0.00313 -0.00302 2.10604 A3 2.09909 -0.00024 0.00000 0.00011 0.00016 2.09925 A4 2.11480 -0.00038 0.00000 -0.00468 -0.00494 2.10986 A5 2.11473 -0.00053 0.00000 -0.01525 -0.01505 2.09968 A6 1.63704 0.00038 0.00000 0.02072 0.02067 1.65771 A7 2.00268 0.00077 0.00000 0.01842 0.01850 2.02118 A8 1.63619 0.00077 0.00000 0.00273 0.00255 1.63874 A9 1.73893 -0.00076 0.00000 -0.02004 -0.01974 1.71918 A10 1.99310 -0.00201 0.00000 -0.01149 -0.01202 1.98108 A11 1.87728 0.00080 0.00000 0.00356 0.00379 1.88106 A12 1.91408 0.00026 0.00000 0.00049 0.00065 1.91473 A13 1.89414 0.00080 0.00000 0.00759 0.00771 1.90185 A14 1.91463 0.00094 0.00000 0.00774 0.00793 1.92256 A15 1.86595 -0.00073 0.00000 -0.00784 -0.00795 1.85801 A16 1.95615 0.00173 0.00000 0.01724 0.01687 1.97302 A17 1.90524 -0.00022 0.00000 0.00076 0.00082 1.90606 A18 1.91773 -0.00044 0.00000 0.00508 0.00531 1.92304 A19 1.87277 -0.00072 0.00000 -0.00029 -0.00038 1.87239 A20 1.94821 -0.00060 0.00000 -0.01677 -0.01672 1.93150 A21 1.86027 0.00017 0.00000 -0.00711 -0.00718 1.85309 A22 2.07109 -0.00074 0.00000 0.00107 0.00094 2.07203 A23 2.03520 0.00013 0.00000 -0.00188 -0.00200 2.03321 A24 1.68763 -0.00031 0.00000 -0.00439 -0.00459 1.68304 A25 2.07791 0.00072 0.00000 0.01151 0.01152 2.08943 A26 1.71327 0.00040 0.00000 0.00038 0.00029 1.71356 A27 1.72852 -0.00037 0.00000 -0.01919 -0.01901 1.70951 A28 2.06174 0.00019 0.00000 -0.00161 -0.00181 2.05994 A29 2.10017 -0.00010 0.00000 -0.00038 -0.00032 2.09985 A30 2.10837 -0.00012 0.00000 0.00131 0.00140 2.10977 A31 1.63051 0.00136 0.00000 0.03636 0.03623 1.66674 A32 1.89690 0.00061 0.00000 0.00780 0.00728 1.90419 A33 2.34198 0.00353 0.00000 0.01376 0.01369 2.35567 A34 2.04322 -0.00407 0.00000 -0.01986 -0.01994 2.02328 A35 1.77619 0.00146 0.00000 -0.00192 -0.00128 1.77491 A36 1.85040 -0.00020 0.00000 0.01177 0.01096 1.86135 A37 1.52625 -0.00031 0.00000 0.00215 0.00244 1.52869 A38 1.87080 -0.00106 0.00000 -0.00104 -0.00139 1.86941 A39 2.08367 0.00054 0.00000 0.00874 0.00879 2.09246 A40 2.22764 0.00019 0.00000 -0.01339 -0.01315 2.21449 A41 1.89460 -0.00078 0.00000 -0.00716 -0.00770 1.88690 A42 1.69910 0.00021 0.00000 0.00644 0.00688 1.70598 A43 1.56603 0.00027 0.00000 0.00806 0.00802 1.57405 A44 1.86449 -0.00050 0.00000 -0.00056 -0.00101 1.86348 A45 2.21372 0.00005 0.00000 -0.01425 -0.01399 2.19973 A46 2.09605 0.00064 0.00000 0.01207 0.01229 2.10834 A47 1.90604 -0.00114 0.00000 -0.00365 -0.00448 1.90156 A48 2.34903 -0.00075 0.00000 -0.00089 -0.00060 2.34842 A49 2.02696 0.00189 0.00000 0.00559 0.00590 2.03286 A50 1.87733 0.00228 0.00000 0.00677 0.00655 1.88387 A51 1.90055 -0.00104 0.00000 -0.03478 -0.03518 1.86537 D1 0.54426 0.00035 0.00000 0.01469 0.01481 0.55907 D2 -2.95264 0.00004 0.00000 0.01321 0.01351 -2.93913 D3 -1.14347 -0.00074 0.00000 -0.00065 -0.00016 -1.14364 D4 -2.78543 0.00081 0.00000 0.02267 0.02257 -2.76286 D5 0.00086 0.00050 0.00000 0.02119 0.02127 0.02212 D6 1.81002 -0.00028 0.00000 0.00733 0.00760 1.81762 D7 -0.03278 0.00033 0.00000 0.01310 0.01316 -0.01962 D8 2.93829 0.00011 0.00000 0.00880 0.00862 2.94691 D9 -2.98739 -0.00007 0.00000 0.00554 0.00579 -2.98160 D10 -0.01632 -0.00028 0.00000 0.00124 0.00125 -0.01507 D11 -0.38108 -0.00053 0.00000 -0.04991 -0.04975 -0.43083 D12 1.72206 -0.00021 0.00000 -0.04505 -0.04495 1.67711 D13 -2.53793 -0.00050 0.00000 -0.05212 -0.05194 -2.58987 D14 3.09444 0.00000 0.00000 -0.04238 -0.04231 3.05213 D15 -1.08560 0.00032 0.00000 -0.03752 -0.03751 -1.12311 D16 0.93760 0.00003 0.00000 -0.04459 -0.04450 0.89309 D17 1.30713 0.00034 0.00000 -0.02449 -0.02460 1.28253 D18 -2.87292 0.00065 0.00000 -0.01963 -0.01979 -2.89271 D19 -0.84972 0.00036 0.00000 -0.02670 -0.02679 -0.87651 D20 -0.78717 -0.00019 0.00000 -0.06004 -0.05990 -0.84707 D21 1.16681 -0.00085 0.00000 -0.05792 -0.05818 1.10863 D22 -2.87285 -0.00078 0.00000 -0.06931 -0.06932 -2.94217 D23 -2.90969 0.00005 0.00000 -0.05807 -0.05783 -2.96752 D24 -0.95571 -0.00060 0.00000 -0.05596 -0.05611 -1.01182 D25 1.28782 -0.00053 0.00000 -0.06735 -0.06726 1.22056 D26 1.35088 -0.00079 0.00000 -0.07446 -0.07428 1.27660 D27 -2.97832 -0.00144 0.00000 -0.07235 -0.07256 -3.05088 D28 -0.73479 -0.00138 0.00000 -0.08374 -0.08371 -0.81850 D29 -0.23067 0.00050 0.00000 0.05627 0.05637 -0.17430 D30 1.84160 0.00052 0.00000 0.06707 0.06704 1.90864 D31 -2.40741 0.00036 0.00000 0.06182 0.06188 -2.34553 D32 -2.32439 0.00020 0.00000 0.05376 0.05389 -2.27050 D33 -0.25212 0.00023 0.00000 0.06456 0.06457 -0.18756 D34 1.78205 0.00006 0.00000 0.05931 0.05940 1.84146 D35 1.92588 0.00011 0.00000 0.05456 0.05458 1.98046 D36 -2.28504 0.00013 0.00000 0.06536 0.06526 -2.21978 D37 -0.25086 -0.00004 0.00000 0.06012 0.06009 -0.19077 D38 0.73268 -0.00009 0.00000 -0.03377 -0.03396 0.69872 D39 -2.87592 0.00037 0.00000 -0.00709 -0.00718 -2.88310 D40 -1.06721 -0.00019 0.00000 -0.03190 -0.03183 -1.09904 D41 -1.35866 -0.00037 0.00000 -0.04472 -0.04487 -1.40353 D42 1.31592 0.00009 0.00000 -0.01804 -0.01808 1.29783 D43 3.12463 -0.00047 0.00000 -0.04284 -0.04273 3.08190 D44 2.89245 0.00018 0.00000 -0.02684 -0.02712 2.86533 D45 -0.71616 0.00064 0.00000 -0.00015 -0.00034 -0.71649 D46 1.09255 0.00008 0.00000 -0.02496 -0.02499 1.06757 D47 1.47107 0.00055 0.00000 0.03395 0.03359 1.50466 D48 -0.71024 -0.00094 0.00000 0.01995 0.01995 -0.69029 D49 -2.74990 0.00015 0.00000 0.03350 0.03327 -2.71663 D50 -0.62100 -0.00019 0.00000 0.00006 -0.00005 -0.62105 D51 2.69196 0.00003 0.00000 0.00455 0.00469 2.69665 D52 2.99914 -0.00049 0.00000 -0.02359 -0.02396 2.97519 D53 0.02891 -0.00027 0.00000 -0.01910 -0.01921 0.00970 D54 1.16406 -0.00051 0.00000 -0.00458 -0.00501 1.15906 D55 -1.80617 -0.00030 0.00000 -0.00008 -0.00026 -1.80643 D56 1.24950 -0.00025 0.00000 -0.05231 -0.05223 1.19727 D57 -3.10405 -0.00092 0.00000 -0.05218 -0.05260 3.12653 D58 -1.00390 -0.00022 0.00000 -0.03835 -0.03840 -1.04230 D59 -0.85040 0.00050 0.00000 -0.05246 -0.05219 -0.90259 D60 1.07924 -0.00017 0.00000 -0.05234 -0.05256 1.02668 D61 -3.10379 0.00054 0.00000 -0.03850 -0.03836 3.14103 D62 -2.96759 -0.00027 0.00000 -0.05954 -0.05935 -3.02694 D63 -1.03795 -0.00094 0.00000 -0.05941 -0.05973 -1.09767 D64 1.06220 -0.00023 0.00000 -0.04557 -0.04552 1.01668 D65 -0.12519 0.00070 0.00000 -0.04175 -0.04169 -0.16688 D66 1.99055 -0.00106 0.00000 -0.02196 -0.02266 1.96789 D67 0.05200 -0.00108 0.00000 -0.03378 -0.03373 0.01827 D68 -2.65667 -0.00045 0.00000 -0.01841 -0.01838 -2.67505 D69 -1.20428 0.00035 0.00000 0.01922 0.01881 -1.18548 D70 3.14035 0.00033 0.00000 0.00741 0.00774 -3.13509 D71 0.43168 0.00096 0.00000 0.02278 0.02309 0.45477 D72 0.03161 0.00025 0.00000 -0.00800 -0.00826 0.02335 D73 -3.06711 -0.00112 0.00000 -0.04216 -0.04187 -3.10898 D74 -0.18033 0.00001 0.00000 0.06107 0.06097 -0.11936 D75 -1.99608 0.00030 0.00000 0.05688 0.05670 -1.93938 D76 1.63812 -0.00026 0.00000 0.05825 0.05792 1.69604 D77 1.70663 0.00114 0.00000 0.06344 0.06358 1.77021 D78 -0.10912 0.00142 0.00000 0.05925 0.05931 -0.04981 D79 -2.75810 0.00086 0.00000 0.06062 0.06053 -2.69757 D80 -1.91475 0.00051 0.00000 0.05407 0.05434 -1.86041 D81 2.55269 0.00080 0.00000 0.04988 0.05007 2.60276 D82 -0.09629 0.00024 0.00000 0.05125 0.05129 -0.04500 D83 -1.82116 -0.00055 0.00000 -0.06178 -0.06124 -1.88240 D84 1.37615 -0.00074 0.00000 -0.08695 -0.08646 1.28968 D85 0.13315 -0.00144 0.00000 -0.06720 -0.06720 0.06595 D86 -2.95272 -0.00163 0.00000 -0.09237 -0.09243 -3.04515 D87 2.82195 -0.00109 0.00000 -0.07705 -0.07697 2.74498 D88 -0.26393 -0.00129 0.00000 -0.10221 -0.10219 -0.36612 D89 -1.42185 0.00002 0.00000 0.03056 0.03067 -1.39118 D90 2.27035 -0.00030 0.00000 0.03653 0.03673 2.30708 D91 -0.09974 0.00056 0.00000 0.04484 0.04526 -0.05448 D92 2.99766 0.00064 0.00000 0.06463 0.06518 3.06284 Item Value Threshold Converged? Maximum Force 0.033026 0.000450 NO RMS Force 0.002821 0.000300 NO Maximum Displacement 0.205963 0.001800 NO RMS Displacement 0.045269 0.001200 NO Predicted change in Energy=-2.369956D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525006 1.112372 0.478016 2 6 0 -0.220900 1.146726 -0.007751 3 6 0 0.645104 2.340151 0.209120 4 6 0 -0.138563 3.628528 0.423897 5 6 0 -1.592728 3.480323 0.140637 6 6 0 -2.237900 2.312510 0.543664 7 1 0 -0.038041 3.948627 1.499436 8 1 0 0.302317 4.456940 -0.191283 9 1 0 1.281142 2.142943 1.117140 10 1 0 1.352312 2.456967 -0.655389 11 1 0 0.305601 0.210259 -0.254336 12 1 0 -2.038207 0.152342 0.641304 13 1 0 -3.319846 2.305591 0.744975 14 1 0 -2.169838 4.413203 0.029970 15 6 0 -1.876288 0.772697 -2.343138 16 6 0 -0.789650 1.742555 -2.037357 17 6 0 -1.386166 3.013307 -1.932384 18 6 0 -2.834248 2.836066 -2.243802 19 8 0 -3.095646 1.464278 -2.441746 20 8 0 -1.930057 -0.434002 -2.527849 21 8 0 -3.779820 3.595663 -2.381756 22 1 0 0.237033 1.523096 -2.339855 23 1 0 -0.890796 3.971634 -2.102583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392064 0.000000 3 C 2.507813 1.490389 0.000000 4 C 2.873360 2.520405 1.523213 0.000000 5 C 2.392824 2.711016 2.512485 1.488892 0.000000 6 C 1.397448 2.394034 2.902481 2.480617 1.393723 7 H 3.361355 3.186801 2.172279 1.126655 2.117238 8 H 3.869522 3.356330 2.181426 1.122090 2.157579 9 H 3.056963 2.124608 1.126026 2.168666 3.316817 10 H 3.372165 2.147361 1.123016 2.181770 3.217791 11 H 2.168241 1.102261 2.206013 3.513096 3.801708 12 H 1.100770 2.170870 3.489047 3.967339 3.394786 13 H 2.171748 3.393086 4.001146 3.460321 2.174432 14 H 3.392940 3.803900 3.500506 2.212911 1.102528 15 C 2.863160 2.886908 3.915144 4.339578 3.685212 16 C 2.695363 2.190385 2.731721 3.168372 2.899730 17 C 3.072923 2.923384 3.027414 2.736251 2.134991 18 C 3.477576 3.831890 4.285867 3.874447 2.764415 19 O 3.334030 3.780123 4.667703 4.651906 3.604428 20 O 3.404492 3.430862 4.671015 5.331642 4.749374 21 O 4.407859 4.929412 5.279101 4.596903 3.340530 22 H 3.348712 2.406255 2.707651 3.494601 3.651247 23 H 3.903472 3.580110 3.219425 2.658322 2.401277 6 7 8 9 10 6 C 0.000000 7 H 2.903404 0.000000 8 H 3.404618 1.797986 0.000000 9 H 3.569493 2.268676 2.832782 0.000000 10 H 3.787903 2.966715 2.306030 1.801537 0.000000 11 H 3.394946 4.143574 4.247150 2.562790 2.510805 12 H 2.171575 4.375938 4.969991 3.899614 4.299804 13 H 1.100538 3.746869 4.315663 4.618881 4.879856 14 H 2.163660 2.630537 2.482422 4.271451 4.086823 15 C 3.291719 5.313290 4.790662 4.880621 4.013616 16 C 3.013958 4.235631 3.459518 3.794646 2.647304 17 C 2.710604 3.803899 2.822496 4.143870 3.072375 18 C 2.898225 4.802958 4.083884 5.358432 4.493780 19 O 3.219922 5.572598 5.056358 5.681771 4.894980 20 O 4.131862 6.245493 5.862111 5.498944 4.757915 21 O 3.547123 5.402698 4.712092 6.321867 5.533150 22 H 3.881127 4.549617 3.637040 3.664039 2.225620 23 H 3.401470 3.701656 2.304801 4.292790 3.069221 11 12 13 14 15 11 H 0.000000 12 H 2.509773 0.000000 13 H 4.304986 2.507953 0.000000 14 H 4.886039 4.306506 2.505151 0.000000 15 C 3.072469 3.052531 3.737655 4.355582 0.000000 16 C 2.593582 3.356023 3.802667 3.648441 1.488257 17 C 3.678994 3.903094 3.377607 2.534696 2.330079 18 C 4.550988 4.019937 3.074085 2.845847 2.277070 19 O 4.233887 3.513481 3.303522 3.957608 1.405290 20 O 3.253014 3.224752 4.488681 5.485921 1.221938 21 O 5.716427 4.901894 3.413548 3.012778 3.405006 22 H 2.465285 3.992867 4.772826 4.445427 2.242596 23 H 4.358363 4.840708 4.096897 2.525611 3.355929 16 17 18 19 20 16 C 0.000000 17 C 1.407715 0.000000 18 C 2.327825 1.491757 0.000000 19 O 2.357665 2.362469 1.410430 0.000000 20 O 2.505696 3.540386 3.404642 2.229232 0.000000 21 O 3.534648 2.504127 1.220707 2.239307 4.436346 22 H 1.092586 2.240878 3.341540 3.334755 2.926065 23 H 2.232326 1.092131 2.255319 3.356074 4.546487 21 22 23 21 O 0.000000 22 H 4.520221 0.000000 23 H 2.926730 2.706222 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.898839 -0.836147 1.366611 2 6 0 1.400498 -1.360096 0.178479 3 6 0 2.415261 -0.614113 -0.618406 4 6 0 2.385690 0.890625 -0.383740 5 6 0 1.204295 1.334185 0.406424 6 6 0 0.785475 0.551971 1.481223 7 1 0 3.305897 1.194311 0.191018 8 1 0 2.434621 1.436192 -1.363050 9 1 0 3.431554 -1.008598 -0.336515 10 1 0 2.278673 -0.838199 -1.710328 11 1 0 1.328914 -2.440696 -0.026849 12 1 0 0.444546 -1.494429 2.122902 13 1 0 0.229307 0.996450 2.320448 14 1 0 0.984791 2.414613 0.398512 15 6 0 -1.446449 -1.141124 -0.247174 16 6 0 -0.280891 -0.684557 -1.052116 17 6 0 -0.273005 0.722455 -1.008341 18 6 0 -1.478026 1.135677 -0.232124 19 8 0 -2.132865 -0.018412 0.245971 20 8 0 -1.916212 -2.228635 0.052447 21 8 0 -1.998769 2.206909 0.035110 22 1 0 0.109989 -1.317907 -1.852006 23 1 0 0.164353 1.386112 -1.757359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2604754 0.8597071 0.6520905 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 468.9028918715 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999742 0.017904 -0.000913 0.013931 Ang= 2.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.507108348253E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000744167 -0.000223360 -0.000791263 2 6 -0.000667912 0.000488449 -0.001453717 3 6 0.000008542 0.000017964 0.000999600 4 6 0.002457865 0.000256989 -0.000946658 5 6 -0.001705030 0.002486098 0.002813121 6 6 -0.001195158 -0.001319469 -0.000000575 7 1 0.000088081 -0.000241786 0.000002734 8 1 -0.000253432 -0.000716016 -0.000781419 9 1 -0.000117164 -0.000011020 -0.000098742 10 1 0.000084275 0.000354898 0.000317283 11 1 -0.000584046 -0.000235630 0.000159382 12 1 0.000165980 -0.000028318 0.000331363 13 1 0.000041826 0.000022368 0.000205727 14 1 0.000124117 0.000348950 -0.000505864 15 6 0.001264026 -0.003976142 -0.000445589 16 6 0.002168008 -0.001524430 0.000789831 17 6 -0.002006218 -0.001664163 -0.001196358 18 6 0.000433041 0.000270109 -0.000499505 19 8 -0.002787714 0.003796141 -0.000950110 20 8 0.000894852 0.001779844 0.000401372 21 8 0.000298005 -0.001201397 0.001216397 22 1 0.000352226 0.000763314 0.000696263 23 1 0.000191662 0.000556606 -0.000263272 ------------------------------------------------------------------- Cartesian Forces: Max 0.003976142 RMS 0.001207066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003425519 RMS 0.000497898 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08525 0.00164 0.00387 0.01156 0.01169 Eigenvalues --- 0.01257 0.01718 0.01782 0.02140 0.02566 Eigenvalues --- 0.02860 0.03010 0.03399 0.03620 0.03735 Eigenvalues --- 0.03955 0.04104 0.04344 0.04487 0.04876 Eigenvalues --- 0.05190 0.05640 0.06189 0.06413 0.07275 Eigenvalues --- 0.09068 0.09304 0.09917 0.10449 0.11218 Eigenvalues --- 0.11352 0.11835 0.13091 0.14911 0.15462 Eigenvalues --- 0.16472 0.18311 0.19756 0.21487 0.28325 Eigenvalues --- 0.28997 0.32312 0.34415 0.36547 0.38632 Eigenvalues --- 0.39200 0.39422 0.39882 0.40077 0.40686 Eigenvalues --- 0.40960 0.41346 0.43615 0.44111 0.46556 Eigenvalues --- 0.49290 0.51227 0.53113 0.58406 0.67201 Eigenvalues --- 0.72833 0.84594 1.085031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 D68 R17 1 0.60582 0.40216 0.19110 -0.16103 0.15682 D1 D80 D4 D11 D71 1 -0.14869 0.14096 -0.13625 0.12818 -0.12367 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02117 -0.10102 -0.00033 -0.08525 2 R2 -0.02487 0.08863 0.00169 0.00164 3 R3 0.00343 0.00217 0.00118 0.00387 4 R4 0.05803 -0.02299 0.00011 0.01156 5 R5 0.00531 0.00098 -0.00003 0.01169 6 R6 -0.02869 0.60582 0.00001 0.01257 7 R7 0.07419 0.00314 0.00035 0.01718 8 R8 0.00810 0.00464 -0.00022 0.01782 9 R9 0.00815 0.00004 -0.00027 0.02140 10 R10 0.02089 -0.01894 0.00005 0.02566 11 R11 0.00816 0.00705 0.00001 0.02860 12 R12 -0.00548 -0.01395 0.00002 0.03010 13 R13 0.01740 -0.10492 0.00020 0.03399 14 R14 0.00532 -0.00150 -0.00013 0.03620 15 R15 0.05021 0.40216 0.00045 0.03735 16 R16 0.00342 0.00406 0.00015 0.03955 17 R17 0.44045 0.15682 -0.00001 0.04104 18 R18 0.03099 0.00650 -0.00030 0.04344 19 R19 0.03265 0.00368 -0.00010 0.04487 20 R20 -0.07593 -0.00004 -0.00036 0.04876 21 R21 -0.04292 -0.09783 0.00010 0.05190 22 R22 0.00453 -0.00811 -0.00028 0.05640 23 R23 0.01881 0.00392 -0.00044 0.06189 24 R24 0.01059 -0.01241 -0.00003 0.06413 25 R25 0.01816 0.01206 0.00008 0.07275 26 R26 -0.08514 0.11877 -0.00016 0.09068 27 A1 -0.00828 0.01633 -0.00037 0.09304 28 A2 0.00029 0.02137 -0.00064 0.09917 29 A3 0.00561 -0.03512 -0.00045 0.10449 30 A4 -0.03097 0.03682 0.00004 0.11218 31 A5 -0.01003 0.01486 0.00013 0.11352 32 A6 0.06364 -0.08443 -0.00025 0.11835 33 A7 0.00311 -0.00267 0.00049 0.13091 34 A8 0.06089 -0.05884 0.00088 0.14911 35 A9 -0.01623 0.00321 -0.00054 0.15462 36 A10 -0.03532 0.01059 -0.00020 0.16472 37 A11 0.00964 -0.01806 -0.00022 0.18311 38 A12 0.00723 0.00943 -0.00043 0.19756 39 A13 0.00591 -0.01836 0.00094 0.21487 40 A14 0.01737 0.01188 -0.00285 0.28325 41 A15 -0.00312 0.00310 0.00214 0.28997 42 A16 -0.02782 0.02007 0.00252 0.32312 43 A17 0.00635 -0.02649 -0.00093 0.34415 44 A18 0.04003 0.01458 -0.00046 0.36547 45 A19 0.00802 -0.02428 0.00071 0.38632 46 A20 -0.02102 0.01827 0.00008 0.39200 47 A21 -0.00481 -0.00575 -0.00005 0.39422 48 A22 -0.03425 0.03547 -0.00044 0.39882 49 A23 -0.01099 -0.00799 0.00010 0.40077 50 A24 0.07190 -0.02988 0.00026 0.40686 51 A25 -0.00908 0.02354 -0.00034 0.40960 52 A26 0.06243 -0.02419 0.00045 0.41346 53 A27 -0.01187 -0.06162 0.00078 0.43615 54 A28 -0.01195 0.01561 0.00076 0.44111 55 A29 0.00708 -0.03783 -0.00148 0.46556 56 A30 0.00323 0.02289 0.00036 0.49290 57 A31 -0.01904 0.04213 -0.00092 0.51227 58 A32 -0.04421 -0.01254 0.00001 0.53113 59 A33 0.04063 0.00457 0.00036 0.58406 60 A34 0.00364 0.00829 0.00058 0.67201 61 A35 0.10634 -0.03237 0.00203 0.72833 62 A36 0.02361 -0.01341 -0.00098 0.84594 63 A37 0.03946 -0.12208 -0.00142 1.08503 64 A38 0.02339 0.02176 0.000001000.00000 65 A39 -0.09613 0.02956 0.000001000.00000 66 A40 -0.01189 0.03473 0.000001000.00000 67 A41 -0.02855 -0.02560 0.000001000.00000 68 A42 0.13250 -0.03971 0.000001000.00000 69 A43 0.10005 -0.03414 0.000001000.00000 70 A44 0.02159 0.01103 0.000001000.00000 71 A45 -0.05601 0.05366 0.000001000.00000 72 A46 -0.06916 -0.01725 0.000001000.00000 73 A47 -0.03308 -0.00668 0.000001000.00000 74 A48 0.02795 -0.01160 0.000001000.00000 75 A49 0.00478 0.01821 0.000001000.00000 76 A50 0.03353 -0.01233 0.000001000.00000 77 A51 -0.08379 0.00756 0.000001000.00000 78 D1 0.14223 -0.14869 0.000001000.00000 79 D2 0.01856 0.01153 0.000001000.00000 80 D3 0.03659 -0.03367 0.000001000.00000 81 D4 0.12787 -0.13625 0.000001000.00000 82 D5 0.00420 0.02397 0.000001000.00000 83 D6 0.02224 -0.02123 0.000001000.00000 84 D7 -0.00609 0.02622 0.000001000.00000 85 D8 -0.01619 0.03295 0.000001000.00000 86 D9 0.00877 0.00781 0.000001000.00000 87 D10 -0.00133 0.01453 0.000001000.00000 88 D11 -0.11920 0.12818 0.000001000.00000 89 D12 -0.12736 0.09914 0.000001000.00000 90 D13 -0.12195 0.09784 0.000001000.00000 91 D14 0.00136 -0.02817 0.000001000.00000 92 D15 -0.00680 -0.05721 0.000001000.00000 93 D16 -0.00139 -0.05851 0.000001000.00000 94 D17 -0.01179 -0.00150 0.000001000.00000 95 D18 -0.01996 -0.03054 0.000001000.00000 96 D19 -0.01455 -0.03184 0.000001000.00000 97 D20 -0.08987 0.02855 0.000001000.00000 98 D21 -0.01280 0.03469 0.000001000.00000 99 D22 -0.00750 0.02681 0.000001000.00000 100 D23 -0.07575 0.01097 0.000001000.00000 101 D24 0.00132 0.01712 0.000001000.00000 102 D25 0.00662 0.00923 0.000001000.00000 103 D26 -0.08875 0.02510 0.000001000.00000 104 D27 -0.01169 0.03124 0.000001000.00000 105 D28 -0.00638 0.02336 0.000001000.00000 106 D29 -0.01306 -0.00027 0.000001000.00000 107 D30 -0.01638 -0.03617 0.000001000.00000 108 D31 0.00432 -0.05022 0.000001000.00000 109 D32 -0.00651 0.02867 0.000001000.00000 110 D33 -0.00982 -0.00723 0.000001000.00000 111 D34 0.01088 -0.02128 0.000001000.00000 112 D35 -0.01601 0.02887 0.000001000.00000 113 D36 -0.01932 -0.00703 0.000001000.00000 114 D37 0.00138 -0.02109 0.000001000.00000 115 D38 0.14186 -0.11532 0.000001000.00000 116 D39 0.01263 0.00983 0.000001000.00000 117 D40 0.03507 -0.07813 0.000001000.00000 118 D41 0.14551 -0.07813 0.000001000.00000 119 D42 0.01627 0.04702 0.000001000.00000 120 D43 0.03872 -0.04094 0.000001000.00000 121 D44 0.15770 -0.06712 0.000001000.00000 122 D45 0.02847 0.05803 0.000001000.00000 123 D46 0.05092 -0.02993 0.000001000.00000 124 D47 -0.07545 0.02565 0.000001000.00000 125 D48 -0.05350 -0.02414 0.000001000.00000 126 D49 -0.04961 -0.00145 0.000001000.00000 127 D50 -0.14302 0.10682 0.000001000.00000 128 D51 -0.13326 0.10643 0.000001000.00000 129 D52 -0.00878 -0.01453 0.000001000.00000 130 D53 0.00098 -0.01492 0.000001000.00000 131 D54 -0.03102 0.06690 0.000001000.00000 132 D55 -0.02126 0.06651 0.000001000.00000 133 D56 0.01160 0.03320 0.000001000.00000 134 D57 0.08042 0.02243 0.000001000.00000 135 D58 0.03786 -0.00395 0.000001000.00000 136 D59 0.01686 0.00870 0.000001000.00000 137 D60 0.08569 -0.00206 0.000001000.00000 138 D61 0.04313 -0.02844 0.000001000.00000 139 D62 0.01356 0.00603 0.000001000.00000 140 D63 0.08238 -0.00474 0.000001000.00000 141 D64 0.03982 -0.03112 0.000001000.00000 142 D65 0.17285 -0.04796 0.000001000.00000 143 D66 0.10930 -0.00521 0.000001000.00000 144 D67 0.03121 0.01545 0.000001000.00000 145 D68 0.19486 -0.16103 0.000001000.00000 146 D69 0.11613 0.03214 0.000001000.00000 147 D70 0.03804 0.05280 0.000001000.00000 148 D71 0.20169 -0.12367 0.000001000.00000 149 D72 -0.04033 -0.02584 0.000001000.00000 150 D73 -0.04606 -0.05523 0.000001000.00000 151 D74 -0.00291 -0.01642 0.000001000.00000 152 D75 -0.14947 0.03372 0.000001000.00000 153 D76 0.07847 -0.05565 0.000001000.00000 154 D77 0.13656 -0.04948 0.000001000.00000 155 D78 -0.01000 0.00066 0.000001000.00000 156 D79 0.21795 -0.08872 0.000001000.00000 157 D80 -0.06917 0.14096 0.000001000.00000 158 D81 -0.21573 0.19110 0.000001000.00000 159 D82 0.01221 0.10172 0.000001000.00000 160 D83 -0.04127 0.02281 0.000001000.00000 161 D84 -0.02608 0.02543 0.000001000.00000 162 D85 -0.01620 -0.01685 0.000001000.00000 163 D86 -0.00101 -0.01424 0.000001000.00000 164 D87 -0.22709 0.09052 0.000001000.00000 165 D88 -0.21190 0.09314 0.000001000.00000 166 D89 -0.15038 0.03245 0.000001000.00000 167 D90 0.08343 -0.07934 0.000001000.00000 168 D91 0.03563 0.02742 0.000001000.00000 169 D92 0.02415 0.02484 0.000001000.00000 RFO step: Lambda0=1.263550477D-06 Lambda=-1.35955761D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06049326 RMS(Int)= 0.00191065 Iteration 2 RMS(Cart)= 0.00239727 RMS(Int)= 0.00054114 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00054113 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63062 -0.00019 0.00000 -0.00543 -0.00526 2.62536 R2 2.64079 0.00067 0.00000 0.00218 0.00239 2.64318 R3 2.08015 0.00000 0.00000 0.00023 0.00023 2.08039 R4 2.81643 0.00040 0.00000 0.00091 0.00105 2.81748 R5 2.08297 -0.00011 0.00000 -0.00023 -0.00023 2.08274 R6 4.13923 -0.00075 0.00000 -0.00243 -0.00243 4.13679 R7 2.87846 -0.00059 0.00000 -0.00100 -0.00099 2.87746 R8 2.12788 -0.00014 0.00000 -0.00067 -0.00067 2.12721 R9 2.12219 -0.00015 0.00000 -0.00011 -0.00011 2.12208 R10 2.81360 0.00154 0.00000 0.00583 0.00557 2.81916 R11 2.12907 -0.00006 0.00000 0.00031 0.00031 2.12938 R12 2.12044 -0.00018 0.00000 -0.00275 -0.00244 2.11801 R13 2.63375 0.00151 0.00000 0.00460 0.00462 2.63838 R14 2.08348 0.00028 0.00000 -0.00023 -0.00023 2.08325 R15 4.03455 0.00115 0.00000 0.02303 0.02227 4.05682 R16 2.07971 0.00000 0.00000 -0.00043 -0.00043 2.07928 R17 4.35544 -0.00016 0.00000 -0.00548 -0.00494 4.35050 R18 2.81240 0.00037 0.00000 0.00032 0.00034 2.81273 R19 2.65561 0.00343 0.00000 0.02482 0.02505 2.68066 R20 2.30913 -0.00186 0.00000 -0.00798 -0.00798 2.30115 R21 2.66020 0.00085 0.00000 0.00073 0.00028 2.66048 R22 2.06469 -0.00002 0.00000 -0.00117 -0.00117 2.06352 R23 2.81901 -0.00065 0.00000 -0.00624 -0.00639 2.81262 R24 2.06383 0.00052 0.00000 0.00241 0.00237 2.06620 R25 2.66533 -0.00136 0.00000 -0.01209 -0.01195 2.65337 R26 2.30680 -0.00112 0.00000 0.00103 0.00103 2.30783 A1 2.06361 0.00048 0.00000 0.00267 0.00240 2.06601 A2 2.10604 -0.00029 0.00000 -0.00002 0.00008 2.10612 A3 2.09925 -0.00014 0.00000 -0.00046 -0.00043 2.09882 A4 2.10986 0.00008 0.00000 -0.00263 -0.00276 2.10709 A5 2.09968 -0.00025 0.00000 -0.00863 -0.00865 2.09103 A6 1.65771 0.00036 0.00000 0.02697 0.02709 1.68479 A7 2.02118 0.00011 0.00000 0.00675 0.00691 2.02809 A8 1.63874 0.00000 0.00000 -0.00365 -0.00479 1.63395 A9 1.71918 -0.00019 0.00000 -0.01116 -0.01032 1.70887 A10 1.98108 0.00023 0.00000 0.00058 -0.00072 1.98036 A11 1.88106 0.00012 0.00000 0.00219 0.00267 1.88373 A12 1.91473 0.00000 0.00000 0.00227 0.00257 1.91730 A13 1.90185 -0.00010 0.00000 0.00379 0.00437 1.90621 A14 1.92256 -0.00025 0.00000 -0.00450 -0.00430 1.91826 A15 1.85801 -0.00001 0.00000 -0.00450 -0.00470 1.85331 A16 1.97302 0.00016 0.00000 0.00697 0.00611 1.97913 A17 1.90606 -0.00019 0.00000 -0.01002 -0.00959 1.89647 A18 1.92304 -0.00009 0.00000 0.00485 0.00492 1.92796 A19 1.87239 -0.00018 0.00000 -0.00724 -0.00706 1.86533 A20 1.93150 0.00002 0.00000 -0.00334 -0.00328 1.92822 A21 1.85309 0.00027 0.00000 0.00837 0.00854 1.86163 A22 2.07203 -0.00013 0.00000 0.01142 0.01118 2.08321 A23 2.03321 0.00008 0.00000 -0.00124 -0.00140 2.03181 A24 1.68304 -0.00061 0.00000 -0.00768 -0.00883 1.67421 A25 2.08943 0.00030 0.00000 0.00857 0.00810 2.09753 A26 1.71356 -0.00011 0.00000 -0.01657 -0.01625 1.69731 A27 1.70951 0.00017 0.00000 -0.01804 -0.01745 1.69206 A28 2.05994 -0.00057 0.00000 -0.00231 -0.00270 2.05723 A29 2.09985 0.00026 0.00000 0.00179 0.00192 2.10177 A30 2.10977 0.00031 0.00000 0.00035 0.00055 2.11032 A31 1.66674 0.00028 0.00000 0.02804 0.02670 1.69344 A32 1.90419 -0.00061 0.00000 -0.00327 -0.00377 1.90042 A33 2.35567 -0.00064 0.00000 -0.00192 -0.00168 2.35399 A34 2.02328 0.00126 0.00000 0.00524 0.00548 2.02876 A35 1.77491 0.00028 0.00000 -0.01725 -0.01603 1.75888 A36 1.86135 0.00002 0.00000 -0.00064 -0.00282 1.85853 A37 1.52869 -0.00009 0.00000 0.00231 0.00295 1.53164 A38 1.86941 -0.00040 0.00000 -0.00512 -0.00516 1.86425 A39 2.09246 0.00040 0.00000 0.01753 0.01751 2.10997 A40 2.21449 -0.00007 0.00000 -0.00476 -0.00464 2.20985 A41 1.88690 0.00004 0.00000 0.00873 0.00695 1.89384 A42 1.70598 -0.00023 0.00000 0.02504 0.02607 1.73204 A43 1.57405 -0.00008 0.00000 -0.01320 -0.01316 1.56089 A44 1.86348 0.00067 0.00000 0.01103 0.01053 1.87401 A45 2.19973 -0.00032 0.00000 -0.01152 -0.01123 2.18850 A46 2.10834 -0.00024 0.00000 -0.00853 -0.00822 2.10011 A47 1.90156 0.00050 0.00000 0.00126 0.00037 1.90193 A48 2.34842 0.00036 0.00000 0.00807 0.00827 2.35669 A49 2.03286 -0.00086 0.00000 -0.00850 -0.00830 2.02456 A50 1.88387 -0.00013 0.00000 0.00076 0.00019 1.88406 A51 1.86537 0.00001 0.00000 -0.03083 -0.03331 1.83206 D1 0.55907 0.00000 0.00000 0.00881 0.00868 0.56775 D2 -2.93913 -0.00018 0.00000 -0.00465 -0.00434 -2.94347 D3 -1.14364 -0.00024 0.00000 -0.00303 -0.00184 -1.14548 D4 -2.76286 0.00027 0.00000 0.02250 0.02203 -2.74084 D5 0.02212 0.00009 0.00000 0.00903 0.00901 0.03113 D6 1.81762 0.00003 0.00000 0.01065 0.01150 1.82912 D7 -0.01962 0.00007 0.00000 0.01544 0.01550 -0.00412 D8 2.94691 0.00012 0.00000 0.01440 0.01405 2.96096 D9 -2.98160 -0.00018 0.00000 0.00177 0.00216 -2.97944 D10 -0.01507 -0.00013 0.00000 0.00073 0.00071 -0.01436 D11 -0.43083 -0.00027 0.00000 -0.06053 -0.06065 -0.49148 D12 1.67711 -0.00016 0.00000 -0.05386 -0.05373 1.62339 D13 -2.58987 -0.00010 0.00000 -0.05680 -0.05647 -2.64634 D14 3.05213 -0.00003 0.00000 -0.04474 -0.04512 3.00701 D15 -1.12311 0.00008 0.00000 -0.03807 -0.03820 -1.16131 D16 0.89309 0.00014 0.00000 -0.04101 -0.04094 0.85215 D17 1.28253 0.00017 0.00000 -0.03148 -0.03220 1.25033 D18 -2.89271 0.00028 0.00000 -0.02481 -0.02528 -2.91799 D19 -0.87651 0.00033 0.00000 -0.02775 -0.02802 -0.90453 D20 -0.84707 0.00014 0.00000 -0.07449 -0.07439 -0.92146 D21 1.10863 -0.00017 0.00000 -0.08734 -0.08738 1.02125 D22 -2.94217 -0.00027 0.00000 -0.09170 -0.09178 -3.03395 D23 -2.96752 0.00001 0.00000 -0.07489 -0.07459 -3.04211 D24 -1.01182 -0.00030 0.00000 -0.08774 -0.08758 -1.09940 D25 1.22056 -0.00040 0.00000 -0.09210 -0.09197 1.12858 D26 1.27660 -0.00007 0.00000 -0.07936 -0.07919 1.19741 D27 -3.05088 -0.00038 0.00000 -0.09221 -0.09218 3.14012 D28 -0.81850 -0.00048 0.00000 -0.09657 -0.09658 -0.91508 D29 -0.17430 0.00046 0.00000 0.08303 0.08318 -0.09112 D30 1.90864 0.00021 0.00000 0.07151 0.07163 1.98027 D31 -2.34553 0.00037 0.00000 0.07856 0.07913 -2.26640 D32 -2.27050 0.00022 0.00000 0.07721 0.07718 -2.19332 D33 -0.18756 -0.00003 0.00000 0.06569 0.06563 -0.12193 D34 1.84146 0.00014 0.00000 0.07274 0.07313 1.91459 D35 1.98046 0.00043 0.00000 0.08299 0.08275 2.06321 D36 -2.21978 0.00018 0.00000 0.07147 0.07120 -2.14858 D37 -0.19077 0.00035 0.00000 0.07851 0.07871 -0.11206 D38 0.69872 -0.00056 0.00000 -0.06516 -0.06536 0.63336 D39 -2.88310 0.00008 0.00000 -0.01915 -0.01896 -2.90206 D40 -1.09904 -0.00004 0.00000 -0.04409 -0.04377 -1.14281 D41 -1.40353 -0.00030 0.00000 -0.05203 -0.05237 -1.45590 D42 1.29783 0.00034 0.00000 -0.00602 -0.00596 1.29187 D43 3.08190 0.00022 0.00000 -0.03096 -0.03077 3.05112 D44 2.86533 -0.00054 0.00000 -0.05615 -0.05683 2.80849 D45 -0.71649 0.00010 0.00000 -0.01014 -0.01043 -0.72692 D46 1.06757 -0.00002 0.00000 -0.03508 -0.03524 1.03233 D47 1.50466 0.00004 0.00000 0.05964 0.05859 1.56325 D48 -0.69029 -0.00013 0.00000 0.04952 0.04946 -0.64083 D49 -2.71663 -0.00008 0.00000 0.05507 0.05470 -2.66193 D50 -0.62105 0.00040 0.00000 0.01330 0.01349 -0.60756 D51 2.69665 0.00036 0.00000 0.01420 0.01481 2.71145 D52 2.97519 -0.00020 0.00000 -0.03175 -0.03231 2.94288 D53 0.00970 -0.00024 0.00000 -0.03085 -0.03099 -0.02129 D54 1.15906 -0.00041 0.00000 -0.00247 -0.00369 1.15536 D55 -1.80643 -0.00046 0.00000 -0.00157 -0.00237 -1.80881 D56 1.19727 -0.00046 0.00000 -0.07969 -0.07989 1.11738 D57 3.12653 0.00018 0.00000 -0.05536 -0.05562 3.07092 D58 -1.04230 -0.00009 0.00000 -0.06396 -0.06400 -1.10630 D59 -0.90259 -0.00016 0.00000 -0.08615 -0.08612 -0.98871 D60 1.02668 0.00049 0.00000 -0.06181 -0.06185 0.96483 D61 3.14103 0.00021 0.00000 -0.07042 -0.07023 3.07080 D62 -3.02694 -0.00048 0.00000 -0.08628 -0.08647 -3.11341 D63 -1.09767 0.00016 0.00000 -0.06194 -0.06220 -1.15987 D64 1.01668 -0.00011 0.00000 -0.07055 -0.07058 0.94610 D65 -0.16688 -0.00026 0.00000 -0.10254 -0.10215 -0.26903 D66 1.96789 -0.00015 0.00000 -0.01426 -0.01553 1.95236 D67 0.01827 -0.00016 0.00000 -0.00465 -0.00421 0.01406 D68 -2.67505 0.00000 0.00000 -0.01738 -0.01749 -2.69254 D69 -1.18548 -0.00010 0.00000 -0.00840 -0.00950 -1.19498 D70 -3.13509 -0.00010 0.00000 0.00121 0.00181 -3.13328 D71 0.45477 0.00006 0.00000 -0.01152 -0.01146 0.44331 D72 0.02335 -0.00015 0.00000 -0.03758 -0.03799 -0.01464 D73 -3.10898 -0.00018 0.00000 -0.04215 -0.04272 3.13149 D74 -0.11936 0.00024 0.00000 0.10013 0.10004 -0.01932 D75 -1.93938 0.00020 0.00000 0.06399 0.06324 -1.87614 D76 1.69604 0.00000 0.00000 0.08372 0.08241 1.77845 D77 1.77021 0.00040 0.00000 0.07831 0.07876 1.84897 D78 -0.04981 0.00037 0.00000 0.04216 0.04196 -0.00785 D79 -2.69757 0.00017 0.00000 0.06189 0.06112 -2.63644 D80 -1.86041 0.00037 0.00000 0.09965 0.10043 -1.75998 D81 2.60276 0.00034 0.00000 0.06351 0.06363 2.66639 D82 -0.04500 0.00014 0.00000 0.08324 0.08279 0.03779 D83 -1.88240 -0.00057 0.00000 -0.08831 -0.08764 -1.97004 D84 1.28968 -0.00068 0.00000 -0.12426 -0.12376 1.16593 D85 0.06595 -0.00043 0.00000 -0.06650 -0.06685 -0.00090 D86 -3.04515 -0.00055 0.00000 -0.10245 -0.10297 3.13507 D87 2.74498 -0.00029 0.00000 -0.08642 -0.08627 2.65872 D88 -0.36612 -0.00041 0.00000 -0.12237 -0.12238 -0.48850 D89 -1.39118 0.00054 0.00000 0.06380 0.06410 -1.32709 D90 2.30708 0.00009 0.00000 0.08138 0.08103 2.38811 D91 -0.05448 0.00037 0.00000 0.06405 0.06422 0.00974 D92 3.06284 0.00048 0.00000 0.09296 0.09291 -3.12743 Item Value Threshold Converged? Maximum Force 0.003426 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.247130 0.001800 NO RMS Displacement 0.060537 0.001200 NO Predicted change in Energy=-9.292253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563353 1.137206 0.479447 2 6 0 -0.263737 1.141825 -0.011556 3 6 0 0.637574 2.304774 0.229505 4 6 0 -0.105281 3.623722 0.394190 5 6 0 -1.574067 3.509713 0.159137 6 6 0 -2.245049 2.355388 0.567306 7 1 0 0.029509 3.983587 1.453462 8 1 0 0.338482 4.409100 -0.270978 9 1 0 1.231762 2.095191 1.162324 10 1 0 1.384209 2.388058 -0.605142 11 1 0 0.228494 0.189584 -0.267784 12 1 0 -2.098345 0.189132 0.643470 13 1 0 -3.322922 2.376072 0.787405 14 1 0 -2.125453 4.455966 0.033106 15 6 0 -1.804477 0.770204 -2.401964 16 6 0 -0.768004 1.777007 -2.044880 17 6 0 -1.427283 3.015150 -1.924734 18 6 0 -2.867899 2.781742 -2.216987 19 8 0 -3.060112 1.421658 -2.508080 20 8 0 -1.800186 -0.428638 -2.615491 21 8 0 -3.867233 3.482910 -2.250981 22 1 0 0.280151 1.620069 -2.307826 23 1 0 -0.976971 3.993355 -2.114017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389283 0.000000 3 C 2.503950 1.490946 0.000000 4 C 2.883748 2.519831 1.522688 0.000000 5 C 2.394056 2.711640 2.519560 1.491837 0.000000 6 C 1.398713 2.394455 2.902789 2.493441 1.396168 7 H 3.404086 3.210588 2.164770 1.126822 2.114542 8 H 3.858161 3.332424 2.183604 1.120800 2.156789 9 H 3.032610 2.126832 1.125672 2.171203 3.298474 10 H 3.380693 2.149690 1.122959 2.178099 3.254785 11 H 2.160337 1.102138 2.211034 3.513249 3.801939 12 H 1.100893 2.168519 3.483183 3.978801 3.396426 13 H 2.173870 3.394159 4.000233 3.473393 2.176777 14 H 3.395489 3.801514 3.507209 2.214522 1.102409 15 C 2.914679 2.868106 3.904247 4.341464 3.757291 16 C 2.722894 2.189097 2.725254 3.130275 2.917139 17 C 3.053731 2.919493 3.067412 2.737784 2.146778 18 C 3.417176 3.786148 4.301297 3.893486 2.801768 19 O 3.353583 3.759076 4.684778 4.690766 3.698966 20 O 3.476578 3.406980 4.637695 5.324707 4.822893 21 O 4.273807 4.845708 5.275803 4.600982 3.326860 22 H 3.376470 2.407776 2.652286 3.385864 3.618671 23 H 3.902241 3.613899 3.309102 2.680965 2.399512 6 7 8 9 10 6 C 0.000000 7 H 2.934266 0.000000 8 H 3.405156 1.802837 0.000000 9 H 3.536943 2.257479 2.864695 0.000000 10 H 3.814081 2.935775 2.299961 1.798041 0.000000 11 H 3.392123 4.170940 4.220950 2.585168 2.506547 12 H 2.172554 4.425126 4.958072 3.871936 4.303777 13 H 1.100310 3.777106 4.319637 4.578712 4.908810 14 H 2.170737 2.623817 2.483071 4.256676 4.123267 15 C 3.394624 5.343561 4.730215 4.866054 4.001717 16 C 3.056092 4.212294 3.361392 3.792949 2.660498 17 C 2.704494 3.804251 2.792120 4.176934 3.168447 18 C 2.884788 4.828208 4.088535 5.357081 4.564367 19 O 3.315747 5.639419 5.047759 5.687327 4.930222 20 O 4.251929 6.274703 5.785703 5.462079 4.702729 21 O 3.441733 5.399830 4.739861 6.290959 5.611161 22 H 3.896628 4.449307 3.454106 3.629497 2.169766 23 H 3.388281 3.706751 2.302184 4.383599 3.229373 11 12 13 14 15 11 H 0.000000 12 H 2.498913 0.000000 13 H 4.301943 2.510580 0.000000 14 H 4.881969 4.310354 2.515722 0.000000 15 C 3.004132 3.114269 3.880278 4.429157 0.000000 16 C 2.582825 3.393874 3.861130 3.652057 1.488434 17 C 3.670273 3.877161 3.370099 2.529136 2.325899 18 C 4.484008 3.936503 3.065613 2.901235 2.282842 19 O 4.165557 3.518008 3.440958 4.066723 1.418546 20 O 3.163775 3.330370 4.665278 5.565988 1.217717 21 O 5.617298 4.728190 3.279200 3.032768 3.411236 22 H 2.492132 4.051539 4.809795 4.394224 2.253176 23 H 4.396634 4.830458 4.066613 2.478539 3.340117 16 17 18 19 20 16 C 0.000000 17 C 1.407865 0.000000 18 C 2.334239 1.488376 0.000000 19 O 2.365288 2.354917 1.404105 0.000000 20 O 2.501173 3.532121 3.406664 2.241104 0.000000 21 O 3.543699 2.505711 1.221253 2.228520 4.439117 22 H 1.091970 2.237932 3.356777 3.352137 2.935926 23 H 2.227251 1.093387 2.248158 3.332924 4.525835 21 22 23 21 O 0.000000 22 H 4.546889 0.000000 23 H 2.938184 2.692658 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862494 -0.713032 1.436842 2 6 0 1.326628 -1.362163 0.299601 3 6 0 2.392631 -0.751014 -0.544826 4 6 0 2.410681 0.770628 -0.491337 5 6 0 1.283113 1.349126 0.295751 6 6 0 0.835361 0.685414 1.439556 7 1 0 3.363694 1.102466 0.010040 8 1 0 2.426353 1.198972 -1.526938 9 1 0 3.385093 -1.146055 -0.189723 10 1 0 2.281054 -1.094964 -1.607974 11 1 0 1.186244 -2.450220 0.194094 12 1 0 0.380749 -1.278724 2.249171 13 1 0 0.321555 1.231155 2.245071 14 1 0 1.107398 2.431087 0.178317 15 6 0 -1.480657 -1.138415 -0.243649 16 6 0 -0.288781 -0.719552 -1.030682 17 6 0 -0.272831 0.688219 -1.027465 18 6 0 -1.457318 1.144299 -0.250134 19 8 0 -2.167621 0.020286 0.201058 20 8 0 -1.966079 -2.208270 0.076682 21 8 0 -1.916680 2.230561 0.066851 22 1 0 0.137351 -1.373971 -1.793929 23 1 0 0.145623 1.318577 -1.816794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567844 0.8571242 0.6507883 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 468.5058267014 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999605 0.024915 -0.001000 0.013002 Ang= 3.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.511180230351E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001373543 0.000578119 0.001001814 2 6 0.002160023 -0.000294973 -0.000535315 3 6 -0.000226283 -0.000251077 -0.001082793 4 6 -0.001677543 -0.000966920 0.001591022 5 6 -0.001027426 -0.001646775 0.001585374 6 6 0.002077809 0.002326694 -0.001990503 7 1 0.000325170 0.000767913 -0.000222188 8 1 0.000081223 -0.000373542 -0.000759096 9 1 -0.000555838 -0.000153925 0.000275136 10 1 0.000294997 0.000081915 0.000212545 11 1 0.000372918 -0.000014429 -0.000067095 12 1 -0.000103301 0.000109762 -0.000086025 13 1 0.000099790 0.000129998 0.000054374 14 1 -0.000163940 -0.000070690 0.000910103 15 6 -0.003577393 0.006754984 0.000658083 16 6 -0.003672107 0.000559690 0.000912410 17 6 0.003011875 0.001576822 -0.002405912 18 6 -0.001419707 -0.000226611 0.000541234 19 8 0.005307424 -0.006282718 0.000377389 20 8 -0.000755494 -0.004061560 -0.001230790 21 8 0.000922528 0.001077002 -0.000367255 22 1 -0.000186799 -0.000202163 -0.000421606 23 1 0.000085617 0.000582481 0.001049094 ------------------------------------------------------------------- Cartesian Forces: Max 0.006754984 RMS 0.001794888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005940307 RMS 0.000765073 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 23 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 --- -0.08449 0.00122 0.00598 0.01159 0.01179 Eigenvalues --- 0.01255 0.01723 0.01785 0.02161 0.02565 Eigenvalues --- 0.02870 0.03021 0.03415 0.03651 0.03737 Eigenvalues --- 0.03957 0.04100 0.04336 0.04489 0.04874 Eigenvalues --- 0.05189 0.05646 0.06182 0.06418 0.07260 Eigenvalues --- 0.09070 0.09313 0.09925 0.10459 0.11238 Eigenvalues --- 0.11348 0.11789 0.13097 0.14889 0.15422 Eigenvalues --- 0.16477 0.18329 0.19767 0.21436 0.28404 Eigenvalues --- 0.29031 0.32434 0.34443 0.36647 0.38642 Eigenvalues --- 0.39201 0.39429 0.39891 0.40081 0.40710 Eigenvalues --- 0.40981 0.41344 0.43623 0.44128 0.46590 Eigenvalues --- 0.49338 0.51236 0.53165 0.58429 0.67201 Eigenvalues --- 0.72836 0.84503 1.082021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 R17 D68 1 0.60394 0.40577 0.19088 0.17071 -0.16001 D1 D80 D4 D11 D71 1 -0.14671 0.14109 -0.13366 0.13075 -0.12258 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02071 -0.10330 0.00072 -0.08449 2 R2 -0.02432 0.08800 0.00067 0.00122 3 R3 0.00332 0.00218 -0.00083 0.00598 4 R4 0.05658 -0.02044 -0.00001 0.01159 5 R5 0.00518 0.00105 -0.00010 0.01179 6 R6 -0.03181 0.60394 -0.00006 0.01255 7 R7 0.07232 0.00272 -0.00062 0.01723 8 R8 0.00786 0.00462 0.00004 0.01785 9 R9 0.00796 -0.00008 0.00073 0.02161 10 R10 0.02266 -0.01918 -0.00066 0.02565 11 R11 0.00796 0.00727 -0.00059 0.02870 12 R12 -0.00943 -0.01324 -0.00053 0.03021 13 R13 0.01877 -0.10370 -0.00070 0.03415 14 R14 0.00519 -0.00157 0.00091 0.03651 15 R15 0.05112 0.40577 0.00008 0.03737 16 R16 0.00328 0.00402 0.00044 0.03957 17 R17 0.43728 0.17071 -0.00010 0.04100 18 R18 0.03059 0.00730 0.00042 0.04336 19 R19 0.03363 0.00504 0.00023 0.04489 20 R20 -0.07581 -0.00036 0.00034 0.04874 21 R21 -0.04191 -0.09703 -0.00031 0.05189 22 R22 0.00439 -0.00811 0.00029 0.05646 23 R23 0.01808 0.00291 0.00011 0.06182 24 R24 0.01137 -0.01329 0.00003 0.06418 25 R25 0.01749 0.01101 -0.00020 0.07260 26 R26 -0.08447 0.11800 0.00001 0.09070 27 A1 -0.00842 0.01459 0.00029 0.09313 28 A2 0.00053 0.02211 -0.00011 0.09925 29 A3 0.00585 -0.03427 0.00064 0.10459 30 A4 -0.03282 0.03857 -0.00007 0.11238 31 A5 -0.00998 0.01551 -0.00002 0.11348 32 A6 0.06302 -0.08210 -0.00039 0.11789 33 A7 0.00287 -0.00287 -0.00037 0.13097 34 A8 0.06312 -0.05997 0.00014 0.14889 35 A9 -0.01612 0.00086 0.00093 0.15422 36 A10 -0.03466 0.01243 -0.00154 0.16477 37 A11 0.00851 -0.01911 -0.00029 0.18329 38 A12 0.00824 0.00995 0.00013 0.19767 39 A13 0.00664 -0.01966 0.00099 0.21436 40 A14 0.01632 0.01155 0.00350 0.28404 41 A15 -0.00325 0.00341 -0.00415 0.29031 42 A16 -0.02604 0.01713 -0.00554 0.32434 43 A17 0.00586 -0.02726 0.00013 0.34443 44 A18 0.03772 0.01725 0.00180 0.36647 45 A19 0.00688 -0.02415 -0.00067 0.38642 46 A20 -0.01944 0.01951 -0.00015 0.39201 47 A21 -0.00448 -0.00651 0.00031 0.39429 48 A22 -0.03241 0.03305 -0.00039 0.39891 49 A23 -0.00826 -0.00764 -0.00056 0.40081 50 A24 0.07196 -0.03012 -0.00060 0.40710 51 A25 -0.00671 0.02115 0.00085 0.40981 52 A26 0.05998 -0.02347 0.00007 0.41344 53 A27 -0.01302 -0.06423 -0.00073 0.43623 54 A28 -0.01137 0.01706 0.00069 0.44128 55 A29 0.00688 -0.03847 0.00223 0.46590 56 A30 0.00287 0.02234 -0.00006 0.49338 57 A31 -0.01371 0.03689 0.00055 0.51236 58 A32 -0.04502 -0.01232 0.00019 0.53165 59 A33 0.04064 0.00388 -0.00041 0.58429 60 A34 0.00441 0.00860 -0.00027 0.67201 61 A35 0.10534 -0.02952 -0.00188 0.72836 62 A36 0.02523 -0.01316 -0.00005 0.84503 63 A37 0.03775 -0.12248 0.00350 1.08202 64 A38 0.02399 0.01951 0.000001000.00000 65 A39 -0.09490 0.02938 0.000001000.00000 66 A40 -0.01033 0.03337 0.000001000.00000 67 A41 -0.02950 -0.02403 0.000001000.00000 68 A42 0.13402 -0.03978 0.000001000.00000 69 A43 0.10164 -0.03539 0.000001000.00000 70 A44 0.02070 0.01277 0.000001000.00000 71 A45 -0.05520 0.05208 0.000001000.00000 72 A46 -0.07465 -0.01537 0.000001000.00000 73 A47 -0.03301 -0.00748 0.000001000.00000 74 A48 0.02818 -0.01084 0.000001000.00000 75 A49 0.00487 0.01832 0.000001000.00000 76 A50 0.03268 -0.01290 0.000001000.00000 77 A51 -0.07851 0.00538 0.000001000.00000 78 D1 0.14261 -0.14671 0.000001000.00000 79 D2 0.01859 0.01254 0.000001000.00000 80 D3 0.03581 -0.03301 0.000001000.00000 81 D4 0.12931 -0.13366 0.000001000.00000 82 D5 0.00530 0.02559 0.000001000.00000 83 D6 0.02251 -0.01996 0.000001000.00000 84 D7 -0.00503 0.02317 0.000001000.00000 85 D8 -0.01492 0.03152 0.000001000.00000 86 D9 0.00873 0.00462 0.000001000.00000 87 D10 -0.00116 0.01297 0.000001000.00000 88 D11 -0.12243 0.13075 0.000001000.00000 89 D12 -0.13026 0.10042 0.000001000.00000 90 D13 -0.12506 0.09917 0.000001000.00000 91 D14 -0.00043 -0.02635 0.000001000.00000 92 D15 -0.00825 -0.05668 0.000001000.00000 93 D16 -0.00305 -0.05793 0.000001000.00000 94 D17 -0.01509 0.00387 0.000001000.00000 95 D18 -0.02291 -0.02646 0.000001000.00000 96 D19 -0.01771 -0.02771 0.000001000.00000 97 D20 -0.09425 0.02208 0.000001000.00000 98 D21 -0.01873 0.02759 0.000001000.00000 99 D22 -0.01217 0.01846 0.000001000.00000 100 D23 -0.08089 0.00509 0.000001000.00000 101 D24 -0.00537 0.01060 0.000001000.00000 102 D25 0.00118 0.00146 0.000001000.00000 103 D26 -0.09343 0.01919 0.000001000.00000 104 D27 -0.01791 0.02470 0.000001000.00000 105 D28 -0.01135 0.01557 0.000001000.00000 106 D29 -0.00961 -0.00504 0.000001000.00000 107 D30 -0.01320 -0.04317 0.000001000.00000 108 D31 0.00616 -0.05728 0.000001000.00000 109 D32 -0.00230 0.02503 0.000001000.00000 110 D33 -0.00589 -0.01309 0.000001000.00000 111 D34 0.01347 -0.02721 0.000001000.00000 112 D35 -0.01143 0.02568 0.000001000.00000 113 D36 -0.01502 -0.01244 0.000001000.00000 114 D37 0.00434 -0.02656 0.000001000.00000 115 D38 0.13842 -0.11269 0.000001000.00000 116 D39 0.01125 0.01555 0.000001000.00000 117 D40 0.03264 -0.07467 0.000001000.00000 118 D41 0.14206 -0.07284 0.000001000.00000 119 D42 0.01488 0.05540 0.000001000.00000 120 D43 0.03627 -0.03482 0.000001000.00000 121 D44 0.15354 -0.06166 0.000001000.00000 122 D45 0.02637 0.06657 0.000001000.00000 123 D46 0.04776 -0.02365 0.000001000.00000 124 D47 -0.07255 0.02232 0.000001000.00000 125 D48 -0.05225 -0.02701 0.000001000.00000 126 D49 -0.04792 -0.00477 0.000001000.00000 127 D50 -0.14283 0.10823 0.000001000.00000 128 D51 -0.13330 0.10629 0.000001000.00000 129 D52 -0.01014 -0.01850 0.000001000.00000 130 D53 -0.00061 -0.02045 0.000001000.00000 131 D54 -0.03038 0.06680 0.000001000.00000 132 D55 -0.02085 0.06485 0.000001000.00000 133 D56 0.00632 0.02547 0.000001000.00000 134 D57 0.07707 0.01510 0.000001000.00000 135 D58 0.03117 -0.01040 0.000001000.00000 136 D59 0.01277 0.00244 0.000001000.00000 137 D60 0.08352 -0.00793 0.000001000.00000 138 D61 0.03763 -0.03342 0.000001000.00000 139 D62 0.00931 0.00026 0.000001000.00000 140 D63 0.08006 -0.01011 0.000001000.00000 141 D64 0.03417 -0.03560 0.000001000.00000 142 D65 0.16771 -0.05108 0.000001000.00000 143 D66 0.10919 -0.00320 0.000001000.00000 144 D67 0.03211 0.01664 0.000001000.00000 145 D68 0.19662 -0.16001 0.000001000.00000 146 D69 0.11461 0.03422 0.000001000.00000 147 D70 0.03754 0.05407 0.000001000.00000 148 D71 0.20204 -0.12258 0.000001000.00000 149 D72 -0.04302 -0.02979 0.000001000.00000 150 D73 -0.04747 -0.05935 0.000001000.00000 151 D74 0.00185 -0.01657 0.000001000.00000 152 D75 -0.14711 0.03322 0.000001000.00000 153 D76 0.08498 -0.05649 0.000001000.00000 154 D77 0.13969 -0.04712 0.000001000.00000 155 D78 -0.00927 0.00268 0.000001000.00000 156 D79 0.22281 -0.08704 0.000001000.00000 157 D80 -0.06375 0.14109 0.000001000.00000 158 D81 -0.21271 0.19088 0.000001000.00000 159 D82 0.01938 0.10116 0.000001000.00000 160 D83 -0.04599 0.01712 0.000001000.00000 161 D84 -0.03454 0.01775 0.000001000.00000 162 D85 -0.01716 -0.02141 0.000001000.00000 163 D86 -0.00572 -0.02078 0.000001000.00000 164 D87 -0.23036 0.08597 0.000001000.00000 165 D88 -0.21892 0.08659 0.000001000.00000 166 D89 -0.14580 0.03010 0.000001000.00000 167 D90 0.08799 -0.08119 0.000001000.00000 168 D91 0.03754 0.03167 0.000001000.00000 169 D92 0.02843 0.03126 0.000001000.00000 RFO step: Lambda0=6.182881482D-06 Lambda=-7.42195574D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02514553 RMS(Int)= 0.00054898 Iteration 2 RMS(Cart)= 0.00061867 RMS(Int)= 0.00016961 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00016961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62536 0.00102 0.00000 0.00478 0.00481 2.63017 R2 2.64318 -0.00024 0.00000 0.00100 0.00106 2.64425 R3 2.08039 -0.00006 0.00000 -0.00038 -0.00038 2.08000 R4 2.81748 -0.00071 0.00000 -0.00365 -0.00364 2.81384 R5 2.08274 0.00019 0.00000 -0.00009 -0.00009 2.08265 R6 4.13679 0.00010 0.00000 -0.00879 -0.00896 4.12784 R7 2.87746 0.00025 0.00000 0.00206 0.00217 2.87963 R8 2.12721 -0.00004 0.00000 0.00111 0.00111 2.12833 R9 2.12208 0.00004 0.00000 -0.00101 -0.00101 2.12108 R10 2.81916 -0.00090 0.00000 -0.00202 -0.00212 2.81705 R11 2.12938 0.00008 0.00000 -0.00045 -0.00045 2.12893 R12 2.11801 0.00024 0.00000 0.00324 0.00341 2.12142 R13 2.63838 -0.00319 0.00000 -0.01401 -0.01398 2.62439 R14 2.08325 -0.00008 0.00000 -0.00015 -0.00015 2.08310 R15 4.05682 0.00103 0.00000 0.02459 0.02471 4.08153 R16 2.07928 -0.00008 0.00000 0.00100 0.00100 2.08028 R17 4.35050 -0.00011 0.00000 -0.06686 -0.06676 4.28373 R18 2.81273 0.00010 0.00000 -0.00091 -0.00094 2.81179 R19 2.68066 -0.00594 0.00000 -0.02422 -0.02424 2.65643 R20 2.30115 0.00421 0.00000 0.00442 0.00442 2.30557 R21 2.66048 -0.00101 0.00000 -0.00658 -0.00676 2.65372 R22 2.06352 -0.00005 0.00000 0.00171 0.00171 2.06524 R23 2.81262 0.00040 0.00000 0.00420 0.00423 2.81685 R24 2.06620 0.00032 0.00000 -0.00188 -0.00211 2.06410 R25 2.65337 0.00276 0.00000 0.01432 0.01434 2.66772 R26 2.30783 -0.00013 0.00000 -0.00589 -0.00589 2.30194 A1 2.06601 -0.00040 0.00000 -0.00185 -0.00199 2.06403 A2 2.10612 0.00029 0.00000 0.00170 0.00173 2.10785 A3 2.09882 0.00009 0.00000 -0.00163 -0.00158 2.09724 A4 2.10709 -0.00064 0.00000 -0.01023 -0.01035 2.09674 A5 2.09103 0.00055 0.00000 0.00456 0.00451 2.09554 A6 1.68479 -0.00043 0.00000 -0.00480 -0.00453 1.68026 A7 2.02809 0.00009 0.00000 0.00549 0.00571 2.03380 A8 1.63395 0.00041 0.00000 0.01618 0.01593 1.64987 A9 1.70887 0.00000 0.00000 -0.01093 -0.01101 1.69786 A10 1.98036 -0.00005 0.00000 -0.00022 -0.00081 1.97955 A11 1.88373 -0.00011 0.00000 -0.00998 -0.00975 1.87399 A12 1.91730 0.00010 0.00000 0.00460 0.00466 1.92196 A13 1.90621 -0.00010 0.00000 -0.00578 -0.00582 1.90039 A14 1.91826 0.00010 0.00000 0.00531 0.00562 1.92387 A15 1.85331 0.00007 0.00000 0.00613 0.00608 1.85939 A16 1.97913 0.00018 0.00000 0.00575 0.00516 1.98429 A17 1.89647 0.00026 0.00000 0.00615 0.00602 1.90248 A18 1.92796 -0.00038 0.00000 -0.00757 -0.00695 1.92102 A19 1.86533 -0.00005 0.00000 0.00751 0.00773 1.87306 A20 1.92822 0.00005 0.00000 -0.00526 -0.00539 1.92282 A21 1.86163 -0.00006 0.00000 -0.00656 -0.00667 1.85496 A22 2.08321 0.00001 0.00000 0.00576 0.00564 2.08885 A23 2.03181 0.00019 0.00000 -0.00398 -0.00389 2.02792 A24 1.67421 -0.00004 0.00000 -0.01252 -0.01277 1.66144 A25 2.09753 -0.00026 0.00000 0.00025 0.00027 2.09781 A26 1.69731 -0.00018 0.00000 -0.00197 -0.00180 1.69550 A27 1.69206 0.00039 0.00000 0.00922 0.00931 1.70137 A28 2.05723 0.00091 0.00000 0.00622 0.00609 2.06333 A29 2.10177 -0.00033 0.00000 -0.00317 -0.00312 2.09865 A30 2.11032 -0.00054 0.00000 -0.00197 -0.00191 2.10841 A31 1.69344 0.00011 0.00000 0.04071 0.04062 1.73406 A32 1.90042 0.00077 0.00000 -0.00042 -0.00058 1.89984 A33 2.35399 0.00058 0.00000 -0.00233 -0.00228 2.35171 A34 2.02876 -0.00136 0.00000 0.00280 0.00285 2.03162 A35 1.75888 0.00006 0.00000 -0.00011 -0.00026 1.75862 A36 1.85853 0.00000 0.00000 0.01773 0.01775 1.87628 A37 1.53164 -0.00009 0.00000 -0.00091 -0.00078 1.53086 A38 1.86425 0.00079 0.00000 0.01150 0.01145 1.87570 A39 2.10997 -0.00052 0.00000 -0.00145 -0.00146 2.10851 A40 2.20985 -0.00030 0.00000 -0.01830 -0.01841 2.19144 A41 1.89384 0.00015 0.00000 -0.01575 -0.01576 1.87809 A42 1.73204 0.00022 0.00000 -0.00357 -0.00363 1.72842 A43 1.56089 -0.00023 0.00000 0.00594 0.00595 1.56684 A44 1.87401 -0.00133 0.00000 -0.01217 -0.01229 1.86171 A45 2.18850 0.00057 0.00000 0.01564 0.01545 2.20395 A46 2.10011 0.00078 0.00000 0.00339 0.00359 2.10370 A47 1.90193 -0.00042 0.00000 0.00127 0.00121 1.90314 A48 2.35669 -0.00126 0.00000 -0.00671 -0.00669 2.35000 A49 2.02456 0.00168 0.00000 0.00547 0.00549 2.03005 A50 1.88406 0.00019 0.00000 0.00025 0.00012 1.88418 A51 1.83206 -0.00005 0.00000 -0.01859 -0.01926 1.81280 D1 0.56775 0.00003 0.00000 0.01773 0.01759 0.58534 D2 -2.94347 0.00006 0.00000 0.01835 0.01838 -2.92509 D3 -1.14548 -0.00006 0.00000 0.00364 0.00370 -1.14177 D4 -2.74084 -0.00009 0.00000 0.00557 0.00541 -2.73542 D5 0.03113 -0.00007 0.00000 0.00619 0.00620 0.03733 D6 1.82912 -0.00019 0.00000 -0.00852 -0.00848 1.82065 D7 -0.00412 -0.00024 0.00000 -0.00260 -0.00267 -0.00679 D8 2.96096 -0.00008 0.00000 0.00399 0.00398 2.96494 D9 -2.97944 -0.00014 0.00000 0.00918 0.00910 -2.97033 D10 -0.01436 0.00002 0.00000 0.01577 0.01575 0.00140 D11 -0.49148 0.00030 0.00000 -0.04768 -0.04746 -0.53894 D12 1.62339 0.00006 0.00000 -0.06215 -0.06205 1.56133 D13 -2.64634 0.00013 0.00000 -0.05795 -0.05779 -2.70413 D14 3.00701 0.00017 0.00000 -0.04824 -0.04813 2.95888 D15 -1.16131 -0.00007 0.00000 -0.06271 -0.06272 -1.22403 D16 0.85215 0.00001 0.00000 -0.05851 -0.05846 0.79369 D17 1.25033 -0.00006 0.00000 -0.04510 -0.04489 1.20544 D18 -2.91799 -0.00030 0.00000 -0.05956 -0.05948 -2.97748 D19 -0.90453 -0.00022 0.00000 -0.05536 -0.05522 -0.95975 D20 -0.92146 -0.00087 0.00000 -0.02009 -0.02010 -0.94156 D21 1.02125 0.00001 0.00000 -0.00192 -0.00185 1.01940 D22 -3.03395 -0.00033 0.00000 -0.01842 -0.01844 -3.05239 D23 -3.04211 -0.00023 0.00000 -0.01179 -0.01165 -3.05376 D24 -1.09940 0.00065 0.00000 0.00638 0.00660 -1.09280 D25 1.12858 0.00031 0.00000 -0.01012 -0.00999 1.11859 D26 1.19741 -0.00040 0.00000 -0.01889 -0.01881 1.17860 D27 3.14012 0.00049 0.00000 -0.00071 -0.00056 3.13956 D28 -0.91508 0.00014 0.00000 -0.01722 -0.01715 -0.93223 D29 -0.09112 -0.00004 0.00000 0.06067 0.06072 -0.03040 D30 1.98027 0.00018 0.00000 0.07783 0.07790 2.05817 D31 -2.26640 0.00005 0.00000 0.06925 0.06943 -2.19697 D32 -2.19332 0.00020 0.00000 0.07763 0.07768 -2.11564 D33 -0.12193 0.00043 0.00000 0.09479 0.09486 -0.02707 D34 1.91459 0.00030 0.00000 0.08620 0.08639 2.00097 D35 2.06321 0.00011 0.00000 0.07055 0.07054 2.13375 D36 -2.14858 0.00034 0.00000 0.08771 0.08772 -2.06086 D37 -0.11206 0.00021 0.00000 0.07913 0.07924 -0.03282 D38 0.63336 0.00011 0.00000 -0.04916 -0.04924 0.58411 D39 -2.90206 -0.00011 0.00000 -0.04377 -0.04383 -2.94590 D40 -1.14281 0.00035 0.00000 -0.04068 -0.04071 -1.18352 D41 -1.45590 -0.00029 0.00000 -0.06526 -0.06518 -1.52108 D42 1.29187 -0.00051 0.00000 -0.05987 -0.05977 1.23210 D43 3.05112 -0.00005 0.00000 -0.05679 -0.05665 2.99447 D44 2.80849 -0.00022 0.00000 -0.05898 -0.05879 2.74971 D45 -0.72692 -0.00044 0.00000 -0.05358 -0.05338 -0.78030 D46 1.03233 0.00001 0.00000 -0.05050 -0.05026 0.98207 D47 1.56325 -0.00010 0.00000 0.03123 0.03158 1.59482 D48 -0.64083 -0.00009 0.00000 0.03323 0.03391 -0.60691 D49 -2.66193 -0.00003 0.00000 0.03071 0.03123 -2.63071 D50 -0.60756 0.00010 0.00000 0.01845 0.01862 -0.58894 D51 2.71145 -0.00009 0.00000 0.01195 0.01205 2.72350 D52 2.94288 0.00023 0.00000 0.01375 0.01387 2.95675 D53 -0.02129 0.00004 0.00000 0.00725 0.00730 -0.01399 D54 1.15536 -0.00005 0.00000 0.00398 0.00388 1.15924 D55 -1.80881 -0.00024 0.00000 -0.00252 -0.00269 -1.81150 D56 1.11738 0.00034 0.00000 0.00314 0.00301 1.12039 D57 3.07092 -0.00098 0.00000 -0.01665 -0.01666 3.05426 D58 -1.10630 -0.00022 0.00000 -0.01241 -0.01224 -1.11853 D59 -0.98871 0.00038 0.00000 0.00023 0.00019 -0.98852 D60 0.96483 -0.00094 0.00000 -0.01956 -0.01948 0.94535 D61 3.07080 -0.00018 0.00000 -0.01532 -0.01506 3.05574 D62 -3.11341 0.00059 0.00000 -0.00167 -0.00180 -3.11521 D63 -1.15987 -0.00073 0.00000 -0.02145 -0.02147 -1.18134 D64 0.94610 0.00004 0.00000 -0.01722 -0.01705 0.92905 D65 -0.26903 -0.00031 0.00000 -0.04895 -0.04917 -0.31820 D66 1.95236 0.00017 0.00000 -0.00789 -0.00796 1.94440 D67 0.01406 -0.00010 0.00000 -0.03091 -0.03106 -0.01700 D68 -2.69254 -0.00002 0.00000 -0.00937 -0.00938 -2.70192 D69 -1.19498 0.00003 0.00000 0.00418 0.00415 -1.19083 D70 -3.13328 -0.00024 0.00000 -0.01884 -0.01896 3.13095 D71 0.44331 -0.00016 0.00000 0.00270 0.00272 0.44603 D72 -0.01464 0.00017 0.00000 0.02198 0.02188 0.00723 D73 3.13149 0.00027 0.00000 0.01246 0.01229 -3.13940 D74 -0.01932 -0.00062 0.00000 -0.00078 -0.00078 -0.02010 D75 -1.87614 -0.00035 0.00000 0.01533 0.01504 -1.86110 D76 1.77845 -0.00052 0.00000 0.00235 0.00204 1.78049 D77 1.84897 -0.00023 0.00000 0.01093 0.01113 1.86011 D78 -0.00785 0.00003 0.00000 0.02705 0.02696 0.01911 D79 -2.63644 -0.00014 0.00000 0.01406 0.01395 -2.62249 D80 -1.75998 -0.00037 0.00000 -0.00603 -0.00577 -1.76576 D81 2.66639 -0.00010 0.00000 0.01009 0.01005 2.67643 D82 0.03779 -0.00027 0.00000 -0.00290 -0.00296 0.03483 D83 -1.97004 0.00024 0.00000 0.00789 0.00784 -1.96220 D84 1.16593 0.00038 0.00000 0.01342 0.01337 1.17929 D85 -0.00090 0.00008 0.00000 -0.01451 -0.01440 -0.01530 D86 3.13507 0.00022 0.00000 -0.00898 -0.00888 3.12619 D87 2.65872 0.00022 0.00000 0.00232 0.00225 2.66097 D88 -0.48850 0.00036 0.00000 0.00786 0.00777 -0.48073 D89 -1.32709 -0.00017 0.00000 0.03347 0.03330 -1.29379 D90 2.38811 0.00019 0.00000 0.02232 0.02208 2.41019 D91 0.00974 -0.00015 0.00000 -0.00505 -0.00507 0.00466 D92 -3.12743 -0.00025 0.00000 -0.00936 -0.00941 -3.13685 Item Value Threshold Converged? Maximum Force 0.005940 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.110782 0.001800 NO RMS Displacement 0.025087 0.001200 NO Predicted change in Energy=-4.194414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564264 1.137512 0.474411 2 6 0 -0.263448 1.138825 -0.020627 3 6 0 0.637971 2.292830 0.249371 4 6 0 -0.099415 3.620106 0.378487 5 6 0 -1.571247 3.510493 0.168895 6 6 0 -2.238871 2.359877 0.567690 7 1 0 0.062072 4.030151 1.415295 8 1 0 0.337328 4.373836 -0.329602 9 1 0 1.176914 2.079791 1.215092 10 1 0 1.425515 2.362268 -0.547369 11 1 0 0.222173 0.189592 -0.299439 12 1 0 -2.108187 0.192671 0.625871 13 1 0 -3.315918 2.382904 0.794150 14 1 0 -2.119574 4.460781 0.062022 15 6 0 -1.799354 0.773517 -2.409487 16 6 0 -0.777679 1.790574 -2.041074 17 6 0 -1.434145 3.027147 -1.931710 18 6 0 -2.876506 2.771376 -2.207580 19 8 0 -3.054453 1.400773 -2.495094 20 8 0 -1.775558 -0.425412 -2.634296 21 8 0 -3.878684 3.463306 -2.234543 22 1 0 0.273096 1.650121 -2.306638 23 1 0 -0.997956 4.009734 -2.124895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391828 0.000000 3 C 2.497047 1.489021 0.000000 4 C 2.884139 2.518523 1.523834 0.000000 5 C 2.392578 2.714971 2.523851 1.490716 0.000000 6 C 1.399275 2.395700 2.895176 2.490231 1.388768 7 H 3.449289 3.244627 2.170098 1.126582 2.119267 8 H 3.838786 3.304799 2.180867 1.122605 2.153258 9 H 2.991748 2.118269 1.126261 2.168293 3.270142 10 H 3.388634 2.151016 1.122427 2.182837 3.288167 11 H 2.165353 1.102092 2.213073 3.511613 3.803167 12 H 1.100690 2.171688 3.477615 3.980412 3.391914 13 H 2.172907 3.395462 3.992259 3.471216 2.169395 14 H 3.394488 3.806235 3.512714 2.210865 1.102329 15 C 2.916269 2.863409 3.913871 4.331935 3.767111 16 C 2.715303 2.184357 2.739062 3.108296 2.910642 17 C 3.062200 2.930620 3.096772 2.733151 2.159852 18 C 3.403610 3.778367 4.314761 3.888486 2.810272 19 O 3.332856 3.739159 4.686347 4.681363 3.707783 20 O 3.485891 3.400674 4.639989 5.315311 4.836422 21 O 4.254914 4.834726 5.285832 4.597324 3.332118 22 H 3.372372 2.403155 2.660712 3.351045 3.604283 23 H 3.914940 3.634497 3.355764 2.688142 2.416480 6 7 8 9 10 6 C 0.000000 7 H 2.966916 0.000000 8 H 3.390865 1.799597 0.000000 9 H 3.487860 2.255407 2.890265 0.000000 10 H 3.830286 2.914251 2.297386 1.802184 0.000000 11 H 3.393934 4.209019 4.185937 2.603495 2.496002 12 H 2.171922 4.478780 4.937167 3.834096 4.309373 13 H 1.100838 3.809208 4.309621 4.522677 4.927604 14 H 2.164193 2.603146 2.489436 4.226762 4.164465 15 C 3.401954 5.357194 4.674787 4.868480 4.048629 16 C 3.043819 4.203258 3.293269 3.808766 2.722508 17 C 2.709212 3.800938 2.741977 4.197318 3.245939 18 C 2.877157 4.831665 4.052581 5.350065 4.629369 19 O 3.311449 5.649557 5.003263 5.668422 4.978777 20 O 4.269099 6.295087 5.727887 5.459938 4.730042 21 O 3.429148 5.401129 4.715148 6.274805 5.673920 22 H 3.882717 4.422879 3.366218 3.661159 2.220416 23 H 3.392921 3.695541 2.266855 4.428347 3.328054 11 12 13 14 15 11 H 0.000000 12 H 2.507346 0.000000 13 H 4.304026 2.506801 0.000000 14 H 4.884413 4.305209 2.506955 0.000000 15 C 2.979906 3.105826 3.892734 4.450485 0.000000 16 C 2.568295 3.381737 3.851234 3.654272 1.487936 17 C 3.668708 3.876830 3.374378 2.549527 2.332488 18 C 4.461886 3.907490 3.058492 2.928845 2.278698 19 O 4.126032 3.477837 3.442683 4.095911 1.405721 20 O 3.133803 3.334870 4.691864 5.591365 1.220055 21 O 5.592751 4.691875 3.264499 3.060007 3.404290 22 H 2.482859 4.048986 4.799258 4.385799 2.252568 23 H 4.406188 4.834181 4.066982 2.498815 3.346093 16 17 18 19 20 16 C 0.000000 17 C 1.404287 0.000000 18 C 2.322665 1.490614 0.000000 19 O 2.354098 2.363872 1.411694 0.000000 20 O 2.501653 3.539824 3.407877 2.233809 0.000000 21 O 3.528697 2.501543 1.218136 2.236356 4.439040 22 H 1.092877 2.225184 3.344701 3.342196 2.934652 23 H 2.231641 1.092273 2.251515 3.342590 4.531521 21 22 23 21 O 0.000000 22 H 4.531018 0.000000 23 H 2.934144 2.686332 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854195 -0.701224 1.439545 2 6 0 1.313471 -1.365449 0.305942 3 6 0 2.400851 -0.771073 -0.519591 4 6 0 2.404659 0.752725 -0.509904 5 6 0 1.296583 1.349418 0.289071 6 6 0 0.841946 0.697952 1.428182 7 1 0 3.373240 1.114328 -0.062378 8 1 0 2.378176 1.144656 -1.561536 9 1 0 3.379726 -1.140705 -0.102889 10 1 0 2.337936 -1.152347 -1.573400 11 1 0 1.149335 -2.449780 0.196888 12 1 0 0.355975 -1.252084 2.251856 13 1 0 0.335503 1.254552 2.231647 14 1 0 1.142010 2.434564 0.172050 15 6 0 -1.486659 -1.132312 -0.245445 16 6 0 -0.290903 -0.707657 -1.022482 17 6 0 -0.276086 0.696448 -1.039577 18 6 0 -1.454840 1.146163 -0.245710 19 8 0 -2.161100 0.012927 0.212387 20 8 0 -1.972293 -2.207934 0.063963 21 8 0 -1.909556 2.230655 0.072043 22 1 0 0.137609 -1.357173 -1.789871 23 1 0 0.134789 1.328862 -1.829700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578341 0.8578585 0.6509914 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 468.6158783933 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001844 -0.000013 0.001457 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513316411956E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001616159 -0.000756860 -0.001638409 2 6 -0.002246928 -0.001101154 0.001257162 3 6 -0.000688410 0.000588585 0.000281311 4 6 0.000915583 0.000627865 -0.000558016 5 6 0.001869312 0.003265600 0.001758852 6 6 -0.001584881 -0.001700112 0.000926723 7 1 -0.000045954 -0.000137465 -0.000109329 8 1 -0.000119284 -0.000477607 -0.000222378 9 1 0.000287877 -0.000044762 -0.000147212 10 1 -0.000150277 0.000332993 0.000144631 11 1 0.000270181 -0.000039078 0.000614920 12 1 0.000098475 -0.000008458 0.000050282 13 1 -0.000000346 -0.000151839 -0.000052730 14 1 -0.000177660 0.000063254 0.000055939 15 6 0.001330745 0.000335147 0.003064600 16 6 0.004345254 0.000742549 -0.002984457 17 6 -0.002592586 -0.002105622 -0.002254278 18 6 0.002722077 -0.002562346 -0.000075829 19 8 -0.002272737 0.002598625 -0.000103419 20 8 0.000113599 -0.001283864 -0.000971485 21 8 -0.004000148 0.002262917 -0.000747137 22 1 0.000115250 -0.001001885 0.000139771 23 1 0.000194699 0.000553517 0.001570490 ------------------------------------------------------------------- Cartesian Forces: Max 0.004345254 RMS 0.001477740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004592907 RMS 0.000616823 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 22 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 --- -0.08441 -0.00044 0.00190 0.01026 0.01174 Eigenvalues --- 0.01222 0.01649 0.01784 0.02226 0.02542 Eigenvalues --- 0.02847 0.03034 0.03423 0.03703 0.03796 Eigenvalues --- 0.04037 0.04102 0.04340 0.04502 0.04869 Eigenvalues --- 0.05192 0.05628 0.06187 0.06421 0.07287 Eigenvalues --- 0.09063 0.09315 0.09935 0.10473 0.11225 Eigenvalues --- 0.11360 0.11807 0.13100 0.14867 0.15456 Eigenvalues --- 0.16471 0.18320 0.19754 0.21421 0.28448 Eigenvalues --- 0.29090 0.32461 0.34420 0.36622 0.38633 Eigenvalues --- 0.39201 0.39433 0.39896 0.40088 0.40708 Eigenvalues --- 0.40980 0.41341 0.43622 0.44150 0.46644 Eigenvalues --- 0.49357 0.51220 0.53164 0.58449 0.67186 Eigenvalues --- 0.72834 0.84604 1.088401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 D68 R17 1 0.60315 0.40766 0.19117 -0.16280 0.15920 D1 D80 D4 A37 D71 1 -0.14400 0.13974 -0.13262 -0.12419 -0.12344 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01999 -0.10245 0.00185 -0.08441 2 R2 -0.02406 0.08826 -0.00050 -0.00044 3 R3 0.00360 0.00216 -0.00067 0.00190 4 R4 0.05584 -0.01999 -0.00016 0.01026 5 R5 0.00546 0.00099 0.00019 0.01174 6 R6 -0.02741 0.60315 0.00010 0.01222 7 R7 0.07207 0.00288 0.00037 0.01649 8 R8 0.00843 0.00477 0.00029 0.01784 9 R9 0.00837 -0.00023 -0.00073 0.02226 10 R10 0.02368 -0.01945 0.00030 0.02542 11 R11 0.00846 0.00717 -0.00002 0.02847 12 R12 -0.01115 -0.01191 0.00031 0.03034 13 R13 0.01781 -0.10531 0.00020 0.03423 14 R14 0.00547 -0.00158 -0.00037 0.03703 15 R15 0.05903 0.40766 0.00108 0.03796 16 R16 0.00363 0.00414 -0.00136 0.04037 17 R17 0.44153 0.15920 0.00069 0.04102 18 R18 0.03171 0.00719 -0.00029 0.04340 19 R19 0.03238 0.00354 0.00077 0.04502 20 R20 -0.07686 -0.00029 -0.00039 0.04869 21 R21 -0.04135 -0.09777 0.00026 0.05192 22 R22 0.00467 -0.00788 -0.00018 0.05628 23 R23 0.01865 0.00336 0.00066 0.06187 24 R24 0.01249 -0.01436 -0.00077 0.06421 25 R25 0.01782 0.01192 0.00091 0.07287 26 R26 -0.08627 0.11729 -0.00010 0.09063 27 A1 -0.00925 0.01496 0.00008 0.09315 28 A2 0.00090 0.02207 -0.00074 0.09935 29 A3 0.00589 -0.03466 -0.00071 0.10473 30 A4 -0.03441 0.03851 0.00029 0.11225 31 A5 -0.00898 0.01530 -0.00014 0.11360 32 A6 0.06348 -0.08280 0.00052 0.11807 33 A7 0.00324 -0.00250 0.00013 0.13100 34 A8 0.06620 -0.05843 0.00048 0.14867 35 A9 -0.01866 -0.00056 -0.00064 0.15456 36 A10 -0.03585 0.01308 -0.00020 0.16471 37 A11 0.00753 -0.02069 -0.00047 0.18320 38 A12 0.00956 0.00997 -0.00024 0.19754 39 A13 0.00631 -0.02084 -0.00085 0.21421 40 A14 0.01714 0.01203 -0.00205 0.28448 41 A15 -0.00313 0.00454 0.00223 0.29090 42 A16 -0.02486 0.01691 0.00170 0.32461 43 A17 0.00687 -0.02619 -0.00031 0.34420 44 A18 0.03599 0.01664 -0.00035 0.36622 45 A19 0.00656 -0.02260 0.00052 0.38633 46 A20 -0.01917 0.01961 0.00033 0.39201 47 A21 -0.00471 -0.00785 -0.00091 0.39433 48 A22 -0.03101 0.03322 0.00080 0.39896 49 A23 -0.00859 -0.00843 0.00040 0.40088 50 A24 0.07173 -0.03224 -0.00056 0.40708 51 A25 -0.00688 0.02144 0.00027 0.40980 52 A26 0.06029 -0.02352 0.00003 0.41341 53 A27 -0.01400 -0.06289 0.00056 0.43622 54 A28 -0.01081 0.01722 -0.00063 0.44150 55 A29 0.00648 -0.03858 -0.00272 0.46644 56 A30 0.00270 0.02235 -0.00001 0.49357 57 A31 -0.00957 0.04371 -0.00021 0.51220 58 A32 -0.04330 -0.01263 -0.00127 0.53164 59 A33 0.04012 0.00292 0.00106 0.58449 60 A34 0.00314 0.00953 0.00085 0.67186 61 A35 0.10254 -0.02929 0.00063 0.72834 62 A36 0.02617 -0.01049 0.00443 0.84604 63 A37 0.03916 -0.12419 0.00181 1.08840 64 A38 0.02245 0.02176 0.000001000.00000 65 A39 -0.09501 0.03037 0.000001000.00000 66 A40 -0.01246 0.03237 0.000001000.00000 67 A41 -0.03145 -0.02673 0.000001000.00000 68 A42 0.13240 -0.04019 0.000001000.00000 69 A43 0.10283 -0.03389 0.000001000.00000 70 A44 0.02167 0.01050 0.000001000.00000 71 A45 -0.05174 0.05411 0.000001000.00000 72 A46 -0.07474 -0.01564 0.000001000.00000 73 A47 -0.03344 -0.00681 0.000001000.00000 74 A48 0.02917 -0.01135 0.000001000.00000 75 A49 0.00427 0.01816 0.000001000.00000 76 A50 0.03282 -0.01292 0.000001000.00000 77 A51 -0.07737 0.00080 0.000001000.00000 78 D1 0.14482 -0.14400 0.000001000.00000 79 D2 0.02072 0.01491 0.000001000.00000 80 D3 0.03568 -0.03313 0.000001000.00000 81 D4 0.12985 -0.13262 0.000001000.00000 82 D5 0.00575 0.02628 0.000001000.00000 83 D6 0.02071 -0.02175 0.000001000.00000 84 D7 -0.00532 0.02346 0.000001000.00000 85 D8 -0.01584 0.03234 0.000001000.00000 86 D9 0.01008 0.00616 0.000001000.00000 87 D10 -0.00045 0.01504 0.000001000.00000 88 D11 -0.12546 0.12296 0.000001000.00000 89 D12 -0.13448 0.09077 0.000001000.00000 90 D13 -0.12900 0.08986 0.000001000.00000 91 D14 -0.00345 -0.03377 0.000001000.00000 92 D15 -0.01247 -0.06597 0.000001000.00000 93 D16 -0.00700 -0.06688 0.000001000.00000 94 D17 -0.01748 -0.00219 0.000001000.00000 95 D18 -0.02651 -0.03439 0.000001000.00000 96 D19 -0.02103 -0.03530 0.000001000.00000 97 D20 -0.09473 0.01929 0.000001000.00000 98 D21 -0.01827 0.02745 0.000001000.00000 99 D22 -0.01245 0.01483 0.000001000.00000 100 D23 -0.08140 0.00348 0.000001000.00000 101 D24 -0.00493 0.01164 0.000001000.00000 102 D25 0.00088 -0.00099 0.000001000.00000 103 D26 -0.09406 0.01695 0.000001000.00000 104 D27 -0.01760 0.02511 0.000001000.00000 105 D28 -0.01178 0.01248 0.000001000.00000 106 D29 -0.00718 0.00491 0.000001000.00000 107 D30 -0.01011 -0.03120 0.000001000.00000 108 D31 0.00847 -0.04638 0.000001000.00000 109 D32 0.00182 0.03709 0.000001000.00000 110 D33 -0.00111 0.00098 0.000001000.00000 111 D34 0.01747 -0.01420 0.000001000.00000 112 D35 -0.00780 0.03694 0.000001000.00000 113 D36 -0.01072 0.00083 0.000001000.00000 114 D37 0.00785 -0.01435 0.000001000.00000 115 D38 0.13723 -0.12120 0.000001000.00000 116 D39 0.01037 0.00816 0.000001000.00000 117 D40 0.03014 -0.08122 0.000001000.00000 118 D41 0.13950 -0.08311 0.000001000.00000 119 D42 0.01264 0.04625 0.000001000.00000 120 D43 0.03241 -0.04313 0.000001000.00000 121 D44 0.15139 -0.07146 0.000001000.00000 122 D45 0.02453 0.05790 0.000001000.00000 123 D46 0.04430 -0.03149 0.000001000.00000 124 D47 -0.07347 0.02743 0.000001000.00000 125 D48 -0.05365 -0.02046 0.000001000.00000 126 D49 -0.04913 0.00061 0.000001000.00000 127 D50 -0.14323 0.11155 0.000001000.00000 128 D51 -0.13301 0.10880 0.000001000.00000 129 D52 -0.01056 -0.01652 0.000001000.00000 130 D53 -0.00035 -0.01927 0.000001000.00000 131 D54 -0.02989 0.06718 0.000001000.00000 132 D55 -0.01968 0.06443 0.000001000.00000 133 D56 0.00642 0.02548 0.000001000.00000 134 D57 0.07381 0.01308 0.000001000.00000 135 D58 0.02863 -0.01266 0.000001000.00000 136 D59 0.01291 0.00218 0.000001000.00000 137 D60 0.08031 -0.01022 0.000001000.00000 138 D61 0.03513 -0.03596 0.000001000.00000 139 D62 0.00922 -0.00012 0.000001000.00000 140 D63 0.07662 -0.01252 0.000001000.00000 141 D64 0.03144 -0.03826 0.000001000.00000 142 D65 0.16587 -0.05864 0.000001000.00000 143 D66 0.10901 -0.00452 0.000001000.00000 144 D67 0.02976 0.01199 0.000001000.00000 145 D68 0.19621 -0.16280 0.000001000.00000 146 D69 0.11622 0.03484 0.000001000.00000 147 D70 0.03697 0.05136 0.000001000.00000 148 D71 0.20342 -0.12344 0.000001000.00000 149 D72 -0.04132 -0.02676 0.000001000.00000 150 D73 -0.04685 -0.05798 0.000001000.00000 151 D74 0.00164 -0.01643 0.000001000.00000 152 D75 -0.14335 0.03500 0.000001000.00000 153 D76 0.08729 -0.05693 0.000001000.00000 154 D77 0.13888 -0.04477 0.000001000.00000 155 D78 -0.00611 0.00666 0.000001000.00000 156 D79 0.22452 -0.08527 0.000001000.00000 157 D80 -0.06446 0.13974 0.000001000.00000 158 D81 -0.20945 0.19117 0.000001000.00000 159 D82 0.02118 0.09923 0.000001000.00000 160 D83 -0.04163 0.01830 0.000001000.00000 161 D84 -0.03166 0.01964 0.000001000.00000 162 D85 -0.01850 -0.02307 0.000001000.00000 163 D86 -0.00853 -0.02173 0.000001000.00000 164 D87 -0.22741 0.08600 0.000001000.00000 165 D88 -0.21744 0.08733 0.000001000.00000 166 D89 -0.14575 0.03407 0.000001000.00000 167 D90 0.08848 -0.07979 0.000001000.00000 168 D91 0.03695 0.03047 0.000001000.00000 169 D92 0.02904 0.02941 0.000001000.00000 RFO step: Lambda0=4.041643009D-05 Lambda=-9.59007219D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.817 Iteration 1 RMS(Cart)= 0.05585302 RMS(Int)= 0.00526642 Iteration 2 RMS(Cart)= 0.00594356 RMS(Int)= 0.00102529 Iteration 3 RMS(Cart)= 0.00001921 RMS(Int)= 0.00102516 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00102516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63017 -0.00149 0.00000 -0.01134 -0.01098 2.61919 R2 2.64425 0.00074 0.00000 -0.00153 -0.00129 2.64296 R3 2.08000 -0.00003 0.00000 0.00031 0.00031 2.08032 R4 2.81384 0.00084 0.00000 0.00437 0.00464 2.81848 R5 2.08265 0.00000 0.00000 -0.00026 -0.00026 2.08239 R6 4.12784 0.00088 0.00000 -0.02636 -0.02717 4.10067 R7 2.87963 -0.00013 0.00000 -0.00547 -0.00501 2.87461 R8 2.12833 0.00002 0.00000 0.00061 0.00061 2.12893 R9 2.12108 -0.00019 0.00000 -0.00080 -0.00080 2.12028 R10 2.81705 -0.00007 0.00000 -0.00632 -0.00769 2.80936 R11 2.12893 -0.00016 0.00000 -0.00290 -0.00290 2.12603 R12 2.12142 -0.00028 0.00000 0.00289 0.00363 2.12505 R13 2.62439 0.00258 0.00000 0.01623 0.01612 2.64052 R14 2.08310 0.00014 0.00000 0.00101 0.00101 2.08411 R15 4.08153 0.00143 0.00000 -0.00670 -0.00582 4.07571 R16 2.08028 -0.00001 0.00000 -0.00028 -0.00028 2.08000 R17 4.28373 0.00008 0.00000 -0.25268 -0.25188 4.03186 R18 2.81179 -0.00001 0.00000 0.00664 0.00671 2.81850 R19 2.65643 0.00275 0.00000 0.01870 0.01887 2.67530 R20 2.30557 0.00144 0.00000 -0.00602 -0.00602 2.29955 R21 2.65372 0.00149 0.00000 0.01016 0.00936 2.66308 R22 2.06524 0.00021 0.00000 -0.00341 -0.00341 2.06183 R23 2.81685 0.00104 0.00000 -0.00791 -0.00805 2.80880 R24 2.06410 0.00035 0.00000 0.00482 0.00348 2.06758 R25 2.66772 -0.00132 0.00000 -0.01581 -0.01577 2.65194 R26 2.30194 0.00459 0.00000 0.00463 0.00463 2.30658 A1 2.06403 0.00039 0.00000 -0.00480 -0.00554 2.05848 A2 2.10785 -0.00027 0.00000 0.00376 0.00401 2.11186 A3 2.09724 -0.00006 0.00000 0.00392 0.00431 2.10155 A4 2.09674 0.00007 0.00000 -0.00975 -0.01058 2.08616 A5 2.09554 -0.00021 0.00000 0.00709 0.00690 2.10244 A6 1.68026 0.00051 0.00000 -0.00705 -0.00584 1.67442 A7 2.03380 0.00012 0.00000 -0.00810 -0.00741 2.02639 A8 1.64987 -0.00051 0.00000 0.03175 0.03016 1.68004 A9 1.69786 0.00005 0.00000 0.00571 0.00576 1.70362 A10 1.97955 0.00055 0.00000 0.00932 0.00547 1.98501 A11 1.87399 -0.00007 0.00000 -0.00885 -0.00744 1.86655 A12 1.92196 -0.00005 0.00000 -0.00152 -0.00060 1.92136 A13 1.90039 -0.00017 0.00000 0.00259 0.00339 1.90378 A14 1.92387 -0.00030 0.00000 -0.00572 -0.00423 1.91965 A15 1.85939 0.00001 0.00000 0.00392 0.00333 1.86272 A16 1.98429 -0.00016 0.00000 -0.00372 -0.00759 1.97670 A17 1.90248 -0.00013 0.00000 0.01140 0.01164 1.91412 A18 1.92102 0.00022 0.00000 -0.00799 -0.00408 1.91694 A19 1.87306 0.00000 0.00000 0.01624 0.01838 1.89144 A20 1.92282 -0.00002 0.00000 -0.01067 -0.01225 1.91057 A21 1.85496 0.00010 0.00000 -0.00435 -0.00537 1.84959 A22 2.08885 -0.00012 0.00000 0.02180 0.02095 2.10980 A23 2.02792 0.00009 0.00000 -0.00339 -0.00282 2.02510 A24 1.66144 -0.00002 0.00000 -0.02683 -0.02848 1.63296 A25 2.09781 0.00013 0.00000 -0.01550 -0.01514 2.08267 A26 1.69550 -0.00031 0.00000 -0.02090 -0.02008 1.67542 A27 1.70137 0.00006 0.00000 0.04110 0.04223 1.74360 A28 2.06333 -0.00042 0.00000 0.00538 0.00428 2.06761 A29 2.09865 0.00006 0.00000 -0.00237 -0.00177 2.09688 A30 2.10841 0.00035 0.00000 -0.00499 -0.00446 2.10394 A31 1.73406 0.00021 0.00000 0.08814 0.08707 1.82113 A32 1.89984 0.00006 0.00000 0.00868 0.00839 1.90823 A33 2.35171 0.00001 0.00000 0.00030 0.00029 2.35200 A34 2.03162 -0.00007 0.00000 -0.00885 -0.00885 2.02277 A35 1.75862 -0.00026 0.00000 -0.02819 -0.02795 1.73066 A36 1.87628 -0.00012 0.00000 -0.00292 -0.00409 1.87219 A37 1.53086 0.00005 0.00000 0.00346 0.00368 1.53454 A38 1.87570 -0.00077 0.00000 -0.02528 -0.02519 1.85051 A39 2.10851 0.00022 0.00000 0.01501 0.01500 2.12351 A40 2.19144 0.00074 0.00000 0.02424 0.02379 2.21523 A41 1.87809 -0.00012 0.00000 0.00407 0.00392 1.88201 A42 1.72842 0.00046 0.00000 0.01857 0.01848 1.74690 A43 1.56684 -0.00049 0.00000 -0.00583 -0.00562 1.56122 A44 1.86171 0.00068 0.00000 0.02242 0.02241 1.88412 A45 2.20395 -0.00031 0.00000 -0.01287 -0.01459 2.18936 A46 2.10370 -0.00028 0.00000 -0.01812 -0.01663 2.08708 A47 1.90314 -0.00020 0.00000 -0.00461 -0.00514 1.89800 A48 2.35000 0.00073 0.00000 0.00849 0.00869 2.35869 A49 2.03005 -0.00054 0.00000 -0.00387 -0.00367 2.02638 A50 1.88418 0.00024 0.00000 -0.00059 -0.00090 1.88328 A51 1.81280 0.00026 0.00000 -0.01582 -0.01941 1.79339 D1 0.58534 -0.00050 0.00000 -0.00300 -0.00428 0.58106 D2 -2.92509 -0.00054 0.00000 -0.03811 -0.03873 -2.96382 D3 -1.14177 -0.00021 0.00000 -0.03403 -0.03391 -1.17568 D4 -2.73542 -0.00014 0.00000 0.01556 0.01464 -2.72078 D5 0.03733 -0.00018 0.00000 -0.01955 -0.01981 0.01752 D6 1.82065 0.00014 0.00000 -0.01547 -0.01499 1.80566 D7 -0.00679 0.00015 0.00000 0.03994 0.03963 0.03285 D8 2.96494 0.00016 0.00000 0.02645 0.02677 2.99171 D9 -2.97033 -0.00017 0.00000 0.02150 0.02086 -2.94948 D10 0.00140 -0.00017 0.00000 0.00801 0.00799 0.00939 D11 -0.53894 0.00000 0.00000 -0.10909 -0.10854 -0.64748 D12 1.56133 0.00008 0.00000 -0.10618 -0.10605 1.45528 D13 -2.70413 0.00003 0.00000 -0.10725 -0.10654 -2.81067 D14 2.95888 0.00010 0.00000 -0.07833 -0.07853 2.88034 D15 -1.22403 0.00018 0.00000 -0.07542 -0.07605 -1.30008 D16 0.79369 0.00013 0.00000 -0.07649 -0.07653 0.71716 D17 1.20544 0.00030 0.00000 -0.09997 -0.09939 1.10605 D18 -2.97748 0.00037 0.00000 -0.09706 -0.09690 -3.07438 D19 -0.95975 0.00033 0.00000 -0.09813 -0.09739 -1.05714 D20 -0.94156 0.00070 0.00000 0.01807 0.01802 -0.92354 D21 1.01940 -0.00031 0.00000 -0.02255 -0.02207 0.99733 D22 -3.05239 0.00048 0.00000 0.00397 0.00383 -3.04856 D23 -3.05376 0.00063 0.00000 0.02353 0.02437 -3.02939 D24 -1.09280 -0.00037 0.00000 -0.01709 -0.01572 -1.10852 D25 1.11859 0.00041 0.00000 0.00943 0.01019 1.12878 D26 1.17860 0.00060 0.00000 0.02502 0.02503 1.20363 D27 3.13956 -0.00040 0.00000 -0.01560 -0.01506 3.12450 D28 -0.93223 0.00038 0.00000 0.01093 0.01085 -0.92139 D29 -0.03040 0.00014 0.00000 0.16157 0.16126 0.13086 D30 2.05817 -0.00005 0.00000 0.18777 0.18794 2.24611 D31 -2.19697 0.00011 0.00000 0.18460 0.18585 -2.01112 D32 -2.11564 -0.00001 0.00000 0.16502 0.16481 -1.95083 D33 -0.02707 -0.00020 0.00000 0.19122 0.19149 0.16442 D34 2.00097 -0.00004 0.00000 0.18805 0.18940 2.19038 D35 2.13375 0.00025 0.00000 0.16202 0.16123 2.29498 D36 -2.06086 0.00006 0.00000 0.18822 0.18790 -1.87296 D37 -0.03282 0.00022 0.00000 0.18505 0.18582 0.15300 D38 0.58411 -0.00056 0.00000 -0.13347 -0.13367 0.45045 D39 -2.94590 -0.00025 0.00000 -0.12935 -0.12907 -3.07497 D40 -1.18352 -0.00017 0.00000 -0.09745 -0.09666 -1.28018 D41 -1.52108 -0.00030 0.00000 -0.15676 -0.15645 -1.67753 D42 1.23210 0.00002 0.00000 -0.15264 -0.15186 1.08023 D43 2.99447 0.00010 0.00000 -0.12074 -0.11945 2.87502 D44 2.74971 -0.00040 0.00000 -0.15507 -0.15376 2.59595 D45 -0.78030 -0.00008 0.00000 -0.15095 -0.14917 -0.92947 D46 0.98207 -0.00001 0.00000 -0.11905 -0.11675 0.86532 D47 1.59482 -0.00012 0.00000 0.07216 0.07322 1.66804 D48 -0.60691 -0.00006 0.00000 0.09040 0.09437 -0.51254 D49 -2.63071 -0.00011 0.00000 0.07904 0.08184 -2.54887 D50 -0.58894 0.00021 0.00000 0.02257 0.02427 -0.56467 D51 2.72350 0.00023 0.00000 0.03587 0.03691 2.76042 D52 2.95675 -0.00011 0.00000 0.01512 0.01642 2.97317 D53 -0.01399 -0.00009 0.00000 0.02842 0.02906 0.01507 D54 1.15924 -0.00003 0.00000 -0.01648 -0.01711 1.14214 D55 -1.81150 0.00000 0.00000 -0.00318 -0.00447 -1.81596 D56 1.12039 -0.00052 0.00000 -0.02160 -0.02182 1.09858 D57 3.05426 0.00037 0.00000 0.01142 0.01152 3.06577 D58 -1.11853 0.00004 0.00000 -0.00639 -0.00480 -1.12334 D59 -0.98852 -0.00034 0.00000 -0.03478 -0.03482 -1.02333 D60 0.94535 0.00055 0.00000 -0.00176 -0.00148 0.94387 D61 3.05574 0.00022 0.00000 -0.01956 -0.01780 3.03794 D62 -3.11521 -0.00042 0.00000 -0.02331 -0.02376 -3.13897 D63 -1.18134 0.00047 0.00000 0.00971 0.00957 -1.17177 D64 0.92905 0.00014 0.00000 -0.00809 -0.00675 0.92230 D65 -0.31820 -0.00024 0.00000 -0.11588 -0.11792 -0.43612 D66 1.94440 0.00010 0.00000 -0.01468 -0.01464 1.92976 D67 -0.01700 0.00060 0.00000 0.00880 0.00861 -0.00840 D68 -2.70192 0.00005 0.00000 -0.02433 -0.02436 -2.72628 D69 -1.19083 -0.00052 0.00000 -0.04308 -0.04299 -1.23382 D70 3.13095 -0.00002 0.00000 -0.01960 -0.01974 3.11120 D71 0.44603 -0.00056 0.00000 -0.05273 -0.05271 0.39332 D72 0.00723 -0.00038 0.00000 0.01950 0.01961 0.02684 D73 -3.13940 0.00011 0.00000 0.04205 0.04201 -3.09739 D74 -0.02010 0.00089 0.00000 0.04441 0.04412 0.02402 D75 -1.86110 0.00014 0.00000 0.01271 0.01207 -1.84902 D76 1.78049 -0.00002 0.00000 0.03358 0.03267 1.81315 D77 1.86011 0.00021 0.00000 0.00029 0.00057 1.86067 D78 0.01911 -0.00054 0.00000 -0.03142 -0.03148 -0.01237 D79 -2.62249 -0.00070 0.00000 -0.01054 -0.01089 -2.63338 D80 -1.76576 0.00058 0.00000 0.03135 0.03178 -1.73397 D81 2.67643 -0.00017 0.00000 -0.00035 -0.00027 2.67616 D82 0.03483 -0.00033 0.00000 0.02052 0.02032 0.05515 D83 -1.96220 0.00008 0.00000 0.02620 0.02605 -1.93615 D84 1.17929 0.00010 0.00000 0.04384 0.04375 1.22305 D85 -0.01530 0.00032 0.00000 0.04423 0.04472 0.02942 D86 3.12619 0.00034 0.00000 0.06188 0.06242 -3.09457 D87 2.66097 0.00044 0.00000 0.02567 0.02532 2.68629 D88 -0.48073 0.00046 0.00000 0.04332 0.04303 -0.43770 D89 -1.29379 0.00060 0.00000 0.06014 0.05993 -1.23386 D90 2.41019 0.00017 0.00000 0.07326 0.07284 2.48303 D91 0.00466 0.00005 0.00000 -0.03909 -0.03898 -0.03432 D92 -3.13685 0.00003 0.00000 -0.05310 -0.05289 3.09345 Item Value Threshold Converged? Maximum Force 0.004593 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.287358 0.001800 NO RMS Displacement 0.055399 0.001200 NO Predicted change in Energy=-7.836471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565815 1.117981 0.431314 2 6 0 -0.263792 1.134494 -0.043557 3 6 0 0.628741 2.279593 0.297963 4 6 0 -0.084104 3.623022 0.330213 5 6 0 -1.559612 3.508146 0.189491 6 6 0 -2.227864 2.341958 0.571453 7 1 0 0.139839 4.147392 1.300066 8 1 0 0.319127 4.288471 -0.481665 9 1 0 1.060218 2.067125 1.316723 10 1 0 1.492891 2.321009 -0.416477 11 1 0 0.238867 0.196168 -0.328486 12 1 0 -2.114774 0.170941 0.548123 13 1 0 -3.302441 2.365120 0.808656 14 1 0 -2.116649 4.458772 0.141179 15 6 0 -1.790740 0.788595 -2.391439 16 6 0 -0.762945 1.811956 -2.043735 17 6 0 -1.457121 3.031201 -1.911385 18 6 0 -2.894061 2.772864 -2.190164 19 8 0 -3.064357 1.404094 -2.448725 20 8 0 -1.763867 -0.401629 -2.643265 21 8 0 -3.900251 3.460814 -2.254508 22 1 0 0.287699 1.681154 -2.307318 23 1 0 -1.039178 4.023532 -2.105526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386015 0.000000 3 C 2.486604 1.491477 0.000000 4 C 2.912202 2.522849 1.521180 0.000000 5 C 2.402375 2.714348 2.511971 1.486648 0.000000 6 C 1.398595 2.386165 2.870344 2.508989 1.397301 7 H 3.583478 3.323522 2.175295 1.125047 2.128414 8 H 3.799809 3.237176 2.176986 1.124528 2.142199 9 H 2.929313 2.114987 1.126582 2.168754 3.195419 10 H 3.394365 2.152400 1.122005 2.177085 3.330806 11 H 2.164235 1.101956 2.210227 3.504501 3.804212 12 H 1.100856 2.169021 3.469275 4.010981 3.402022 13 H 2.171086 3.387344 3.965137 3.488398 2.174242 14 H 3.398305 3.810253 3.508642 2.205776 1.102866 15 C 2.850793 2.822014 3.912780 4.284153 3.756405 16 C 2.692967 2.169982 2.763879 3.062093 2.915312 17 C 3.026626 2.917244 3.130008 2.694473 2.156772 18 C 3.372687 3.769680 4.340993 3.869227 2.825624 19 O 3.259158 3.701442 4.685057 4.639832 3.694790 20 O 3.435328 3.371702 4.643743 5.278351 4.832450 21 O 4.260528 4.850144 5.331243 4.611948 3.384370 22 H 3.354517 2.393239 2.694797 3.296310 3.603404 23 H 3.892959 3.633109 3.405882 2.646771 2.409062 6 7 8 9 10 6 C 0.000000 7 H 3.065369 0.000000 8 H 3.374186 1.796278 0.000000 9 H 3.382668 2.274837 2.952591 0.000000 10 H 3.849735 2.848323 2.291916 1.804340 0.000000 11 H 3.391027 4.274828 4.095955 2.623321 2.468860 12 H 2.174085 4.632586 4.892687 3.777147 4.309117 13 H 1.100690 3.907335 4.298833 4.402242 4.949557 14 H 2.162962 2.555722 2.519909 4.146609 4.231996 15 C 3.373832 5.351249 4.510866 4.849027 4.126863 16 C 3.044026 4.177354 3.121550 3.831673 2.827703 17 C 2.689532 3.756272 2.603821 4.205606 3.382558 18 C 2.873329 4.824477 3.942158 5.332227 4.753471 19 O 3.271205 5.643225 4.861781 5.624085 5.073389 20 O 4.251702 6.314075 5.568520 5.454513 4.793518 21 O 3.469117 5.424824 4.650929 6.269156 5.810636 22 H 3.879696 4.372347 3.183096 3.725512 2.331777 23 H 3.377407 3.606034 2.133567 4.466182 3.487527 11 12 13 14 15 11 H 0.000000 12 H 2.511714 0.000000 13 H 4.305614 2.508556 0.000000 14 H 4.892733 4.307098 2.496999 0.000000 15 C 2.953988 3.021178 3.874440 4.471082 0.000000 16 C 2.560562 3.352327 3.858908 3.689445 1.491485 17 C 3.663244 3.829200 3.353729 2.585721 2.317550 18 C 4.463232 3.856877 3.053842 2.980237 2.279288 19 O 4.106797 3.376902 3.404525 4.115435 1.415705 20 O 3.118735 3.261277 4.683789 5.612582 1.216869 21 O 5.612466 4.676102 3.307703 3.149043 3.407278 22 H 2.474539 4.025688 4.802730 4.414883 2.263547 23 H 4.409080 4.800126 4.045386 2.529439 3.333378 16 17 18 19 20 16 C 0.000000 17 C 1.409240 0.000000 18 C 2.342315 1.486355 0.000000 19 O 2.372101 2.349344 1.403348 0.000000 20 O 2.502246 3.523360 3.400006 2.233776 0.000000 21 O 3.550471 2.504233 1.220588 2.228573 4.430997 22 H 1.091072 2.241381 3.365880 3.366457 2.942748 23 H 2.229617 1.094115 2.238733 3.328752 4.516236 21 22 23 21 O 0.000000 22 H 4.550703 0.000000 23 H 2.919689 2.699641 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820262 -0.708102 1.421799 2 6 0 1.317388 -1.348811 0.297790 3 6 0 2.441842 -0.731527 -0.463176 4 6 0 2.368207 0.785872 -0.541063 5 6 0 1.290679 1.365400 0.303450 6 6 0 0.824790 0.690426 1.434735 7 1 0 3.349952 1.229792 -0.217270 8 1 0 2.220808 1.106381 -1.608823 9 1 0 3.394333 -1.027579 0.060562 10 1 0 2.492699 -1.166560 -1.496160 11 1 0 1.183093 -2.434899 0.168627 12 1 0 0.298775 -1.270979 2.211169 13 1 0 0.313056 1.237356 2.241280 14 1 0 1.153680 2.457343 0.231309 15 6 0 -1.442902 -1.149919 -0.254480 16 6 0 -0.259942 -0.702507 -1.045021 17 6 0 -0.282872 0.706248 -1.016064 18 6 0 -1.473447 1.129064 -0.233115 19 8 0 -2.135337 -0.016351 0.235193 20 8 0 -1.925761 -2.230595 0.027935 21 8 0 -1.980179 2.199948 0.060595 22 1 0 0.188636 -1.335113 -1.812501 23 1 0 0.111160 1.363372 -1.797099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2620316 0.8620401 0.6532038 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 469.1312992482 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.002314 0.002520 -0.008454 Ang= -1.05 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) = -0.506179133205E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005465144 0.000854920 0.003102304 2 6 0.006671824 -0.000417917 -0.000985143 3 6 0.000984316 -0.000937360 -0.000461956 4 6 0.002226286 0.000698228 -0.000912736 5 6 -0.005908302 -0.004697554 0.003272114 6 6 0.001597315 0.004275195 -0.001420382 7 1 -0.000246151 -0.000993724 0.000763560 8 1 0.000819224 0.000154042 0.000942487 9 1 0.000443712 0.000126126 -0.000204777 10 1 -0.000126563 0.000197274 -0.000128148 11 1 -0.000079089 -0.000496789 0.000100913 12 1 -0.000199406 0.000189226 -0.000046841 13 1 0.000175109 0.000284033 0.000367310 14 1 0.000071610 -0.000128093 -0.001349465 15 6 -0.000898716 0.006346485 -0.000062732 16 6 -0.008753364 0.001290812 0.001521244 17 6 0.004959187 0.005072193 -0.003168803 18 6 -0.000082895 -0.000895984 0.000166867 19 8 0.004069309 -0.005490873 -0.001071749 20 8 0.000143101 -0.007359262 -0.001020835 21 8 -0.000336532 0.001582558 0.000656850 22 1 -0.000104672 0.000064977 -0.000909941 23 1 0.000039842 0.000281489 0.000849859 ------------------------------------------------------------------- Cartesian Forces: Max 0.008753364 RMS 0.002641317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007412535 RMS 0.001149223 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 20 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 --- -0.07476 -0.00012 0.00422 0.01010 0.01158 Eigenvalues --- 0.01219 0.01649 0.01767 0.02207 0.02533 Eigenvalues --- 0.02850 0.02992 0.03413 0.03707 0.03814 Eigenvalues --- 0.04069 0.04163 0.04334 0.04519 0.04889 Eigenvalues --- 0.05188 0.05635 0.06174 0.06405 0.07148 Eigenvalues --- 0.09030 0.09234 0.09834 0.10196 0.11226 Eigenvalues --- 0.11340 0.11871 0.13098 0.14485 0.15507 Eigenvalues --- 0.16239 0.18271 0.19719 0.20552 0.28199 Eigenvalues --- 0.28998 0.32420 0.34332 0.36581 0.38584 Eigenvalues --- 0.39201 0.39386 0.39884 0.40096 0.40693 Eigenvalues --- 0.40969 0.41311 0.43586 0.44147 0.46546 Eigenvalues --- 0.49285 0.51104 0.53110 0.58430 0.67144 Eigenvalues --- 0.72822 0.84061 1.088601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 D68 D1 1 0.60850 0.38831 0.18404 -0.17397 -0.14576 D71 R17 D4 D80 D11 1 -0.14385 0.14098 -0.13415 0.13110 0.12762 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01695 -0.10350 0.00122 -0.07476 2 R2 -0.02223 0.08677 -0.00005 -0.00012 3 R3 0.00482 0.00216 0.00160 0.00422 4 R4 0.05544 -0.01428 0.00036 0.01010 5 R5 0.00656 0.00140 -0.00017 0.01158 6 R6 -0.01299 0.60850 -0.00024 0.01219 7 R7 0.07115 0.00211 0.00067 0.01649 8 R8 0.01054 0.00448 -0.00024 0.01767 9 R9 0.01019 0.00014 0.00099 0.02207 10 R10 0.02475 -0.02484 -0.00066 0.02533 11 R11 0.01030 0.00735 -0.00097 0.02850 12 R12 -0.01257 -0.01103 0.00071 0.02992 13 R13 0.01794 -0.10171 -0.00038 0.03413 14 R14 0.00668 -0.00243 -0.00013 0.03707 15 R15 0.08383 0.38831 -0.00141 0.03814 16 R16 0.00481 0.00442 0.00095 0.04069 17 R17 0.45549 0.14098 -0.00236 0.04163 18 R18 0.03486 0.00764 0.00100 0.04334 19 R19 0.03214 0.00515 -0.00110 0.04519 20 R20 -0.08255 -0.00268 0.00163 0.04889 21 R21 -0.03971 -0.09734 0.00036 0.05188 22 R22 0.00514 -0.00807 -0.00014 0.05635 23 R23 0.02205 0.00231 -0.00013 0.06174 24 R24 0.01561 -0.01724 -0.00005 0.06405 25 R25 0.01649 0.01101 -0.00019 0.07148 26 R26 -0.09193 0.11100 0.00125 0.09030 27 A1 -0.01019 0.01064 -0.00144 0.09234 28 A2 0.00146 0.02488 0.00121 0.09834 29 A3 0.00622 -0.03343 0.00164 0.10196 30 A4 -0.03775 0.04295 -0.00034 0.11226 31 A5 -0.00801 0.01793 0.00019 0.11340 32 A6 0.06589 -0.09179 -0.00090 0.11871 33 A7 0.00065 -0.00892 -0.00027 0.13098 34 A8 0.07212 -0.05499 0.00045 0.14485 35 A9 -0.02324 0.01540 -0.00034 0.15507 36 A10 -0.03816 0.01661 -0.00147 0.16239 37 A11 0.00571 -0.02298 0.00249 0.18271 38 A12 0.01242 0.00866 0.00023 0.19719 39 A13 0.00810 -0.01743 0.00297 0.20552 40 A14 0.01693 0.00732 0.00315 0.28199 41 A15 -0.00344 0.00604 0.00437 0.28998 42 A16 -0.02316 0.01064 -0.00544 0.32420 43 A17 0.00838 -0.02205 -0.00134 0.34332 44 A18 0.03175 0.02055 0.00191 0.36581 45 A19 0.00652 -0.01498 -0.00078 0.38584 46 A20 -0.01830 0.02105 -0.00023 0.39201 47 A21 -0.00436 -0.01762 0.00247 0.39386 48 A22 -0.02624 0.03324 -0.00244 0.39884 49 A23 -0.01067 -0.00705 -0.00045 0.40096 50 A24 0.07195 -0.02886 0.00027 0.40693 51 A25 -0.00801 0.01592 0.00016 0.40969 52 A26 0.06090 -0.02307 0.00023 0.41311 53 A27 -0.01751 -0.05783 0.00039 0.43586 54 A28 -0.01053 0.01789 0.00162 0.44147 55 A29 0.00541 -0.03894 0.00590 0.46546 56 A30 0.00258 0.02146 0.00020 0.49285 57 A31 0.00646 0.04550 -0.00045 0.51104 58 A32 -0.04092 -0.00933 0.00130 0.53110 59 A33 0.04132 0.00258 0.00283 0.58430 60 A34 -0.00021 0.00724 0.00145 0.67144 61 A35 0.09572 -0.02231 -0.00030 0.72822 62 A36 0.02874 -0.01462 0.00156 0.84061 63 A37 0.03916 -0.12567 0.00680 1.08860 64 A38 0.02024 0.01399 0.000001000.00000 65 A39 -0.08739 0.02920 0.000001000.00000 66 A40 -0.01024 0.03692 0.000001000.00000 67 A41 -0.03809 -0.02258 0.000001000.00000 68 A42 0.13102 -0.04494 0.000001000.00000 69 A43 0.10876 -0.02751 0.000001000.00000 70 A44 0.02135 0.01864 0.000001000.00000 71 A45 -0.04978 0.04651 0.000001000.00000 72 A46 -0.07939 -0.01798 0.000001000.00000 73 A47 -0.03123 -0.01069 0.000001000.00000 74 A48 0.03296 -0.00905 0.000001000.00000 75 A49 -0.00182 0.01961 0.000001000.00000 76 A50 0.03164 -0.01258 0.000001000.00000 77 A51 -0.08074 0.00445 0.000001000.00000 78 D1 0.14807 -0.14576 0.000001000.00000 79 D2 0.02075 -0.00099 0.000001000.00000 80 D3 0.03253 -0.03591 0.000001000.00000 81 D4 0.13091 -0.13415 0.000001000.00000 82 D5 0.00359 0.01062 0.000001000.00000 83 D6 0.01538 -0.02430 0.000001000.00000 84 D7 -0.00301 0.02421 0.000001000.00000 85 D8 -0.01836 0.02918 0.000001000.00000 86 D9 0.01448 0.00712 0.000001000.00000 87 D10 -0.00086 0.01209 0.000001000.00000 88 D11 -0.13780 0.12762 0.000001000.00000 89 D12 -0.14709 0.10012 0.000001000.00000 90 D13 -0.14164 0.09903 0.000001000.00000 91 D14 -0.01441 -0.01642 0.000001000.00000 92 D15 -0.02370 -0.04392 0.000001000.00000 93 D16 -0.01825 -0.04502 0.000001000.00000 94 D17 -0.02591 -0.00322 0.000001000.00000 95 D18 -0.03520 -0.03073 0.000001000.00000 96 D19 -0.02975 -0.03182 0.000001000.00000 97 D20 -0.08923 0.03979 0.000001000.00000 98 D21 -0.02175 0.04212 0.000001000.00000 99 D22 -0.01259 0.03245 0.000001000.00000 100 D23 -0.07647 0.02344 0.000001000.00000 101 D24 -0.00899 0.02576 0.000001000.00000 102 D25 0.00017 0.01610 0.000001000.00000 103 D26 -0.08762 0.04104 0.000001000.00000 104 D27 -0.02014 0.04336 0.000001000.00000 105 D28 -0.01098 0.03370 0.000001000.00000 106 D29 0.00265 0.00152 0.000001000.00000 107 D30 0.00133 -0.02634 0.000001000.00000 108 D31 0.01913 -0.04854 0.000001000.00000 109 D32 0.01430 0.03213 0.000001000.00000 110 D33 0.01298 0.00428 0.000001000.00000 111 D34 0.03078 -0.01792 0.000001000.00000 112 D35 0.00408 0.03080 0.000001000.00000 113 D36 0.00276 0.00295 0.000001000.00000 114 D37 0.02056 -0.01925 0.000001000.00000 115 D38 0.13122 -0.12003 0.000001000.00000 116 D39 0.00402 0.00083 0.000001000.00000 117 D40 0.01948 -0.08042 0.000001000.00000 118 D41 0.13118 -0.08829 0.000001000.00000 119 D42 0.00397 0.03257 0.000001000.00000 120 D43 0.01943 -0.04868 0.000001000.00000 121 D44 0.14254 -0.07040 0.000001000.00000 122 D45 0.01534 0.05045 0.000001000.00000 123 D46 0.03080 -0.03080 0.000001000.00000 124 D47 -0.07490 0.01859 0.000001000.00000 125 D48 -0.05475 -0.02335 0.000001000.00000 126 D49 -0.05093 -0.00677 0.000001000.00000 127 D50 -0.14695 0.11336 0.000001000.00000 128 D51 -0.13184 0.11491 0.000001000.00000 129 D52 -0.01488 -0.00666 0.000001000.00000 130 D53 0.00024 -0.00511 0.000001000.00000 131 D54 -0.02933 0.07127 0.000001000.00000 132 D55 -0.01422 0.07283 0.000001000.00000 133 D56 0.00238 0.03674 0.000001000.00000 134 D57 0.06885 0.03083 0.000001000.00000 135 D58 0.02163 0.00288 0.000001000.00000 136 D59 0.00900 0.01083 0.000001000.00000 137 D60 0.07547 0.00493 0.000001000.00000 138 D61 0.02825 -0.02302 0.000001000.00000 139 D62 0.00504 0.01367 0.000001000.00000 140 D63 0.07151 0.00776 0.000001000.00000 141 D64 0.02429 -0.02019 0.000001000.00000 142 D65 0.16304 -0.03781 0.000001000.00000 143 D66 0.10115 -0.01602 0.000001000.00000 144 D67 0.02902 0.00403 0.000001000.00000 145 D68 0.19066 -0.17397 0.000001000.00000 146 D69 0.11313 0.01410 0.000001000.00000 147 D70 0.04100 0.03415 0.000001000.00000 148 D71 0.20264 -0.14385 0.000001000.00000 149 D72 -0.03720 -0.00342 0.000001000.00000 150 D73 -0.04737 -0.02718 0.000001000.00000 151 D74 0.00657 -0.03144 0.000001000.00000 152 D75 -0.13524 0.02150 0.000001000.00000 153 D76 0.09546 -0.06318 0.000001000.00000 154 D77 0.13238 -0.05630 0.000001000.00000 155 D78 -0.00943 -0.00335 0.000001000.00000 156 D79 0.22127 -0.08804 0.000001000.00000 157 D80 -0.06459 0.13110 0.000001000.00000 158 D81 -0.20640 0.18404 0.000001000.00000 159 D82 0.02431 0.09936 0.000001000.00000 160 D83 -0.03427 0.03936 0.000001000.00000 161 D84 -0.02678 0.04799 0.000001000.00000 162 D85 -0.01350 0.00149 0.000001000.00000 163 D86 -0.00601 0.01013 0.000001000.00000 164 D87 -0.22034 0.10209 0.000001000.00000 165 D88 -0.21285 0.11072 0.000001000.00000 166 D89 -0.14487 0.00828 0.000001000.00000 167 D90 0.08236 -0.09804 0.000001000.00000 168 D91 0.03128 0.00166 0.000001000.00000 169 D92 0.02586 -0.00538 0.000001000.00000 RFO step: Lambda0=1.976015255D-05 Lambda=-1.47787903D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05727316 RMS(Int)= 0.00295750 Iteration 2 RMS(Cart)= 0.00332909 RMS(Int)= 0.00098869 Iteration 3 RMS(Cart)= 0.00000868 RMS(Int)= 0.00098866 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61919 0.00578 0.00000 0.01060 0.01094 2.63013 R2 2.64296 0.00005 0.00000 -0.00406 -0.00369 2.63927 R3 2.08032 -0.00007 0.00000 -0.00015 -0.00015 2.08016 R4 2.81848 -0.00026 0.00000 -0.00305 -0.00274 2.81575 R5 2.08239 0.00036 0.00000 0.00086 0.00086 2.08326 R6 4.10067 0.00171 0.00000 -0.01954 -0.02027 4.08040 R7 2.87461 0.00017 0.00000 0.00107 0.00152 2.87613 R8 2.12893 -0.00004 0.00000 -0.00109 -0.00109 2.12784 R9 2.12028 -0.00001 0.00000 0.00141 0.00141 2.12169 R10 2.80936 0.00296 0.00000 0.00867 0.00732 2.81668 R11 2.12603 0.00015 0.00000 0.00184 0.00184 2.12787 R12 2.12505 -0.00026 0.00000 -0.00356 -0.00294 2.12211 R13 2.64052 -0.00430 0.00000 -0.00670 -0.00668 2.63383 R14 2.08411 -0.00009 0.00000 -0.00043 -0.00043 2.08369 R15 4.07571 0.00147 0.00000 0.00493 0.00549 4.08120 R16 2.08000 -0.00009 0.00000 0.00010 0.00010 2.08010 R17 4.03186 0.00046 0.00000 0.18409 0.18482 4.21668 R18 2.81850 -0.00016 0.00000 -0.00253 -0.00259 2.81591 R19 2.67530 -0.00401 0.00000 -0.01309 -0.01296 2.66233 R20 2.29955 0.00741 0.00000 0.00228 0.00228 2.30183 R21 2.66308 -0.00079 0.00000 0.00335 0.00236 2.66544 R22 2.06183 0.00011 0.00000 0.00264 0.00264 2.06447 R23 2.80880 0.00076 0.00000 0.00336 0.00333 2.81213 R24 2.06758 0.00020 0.00000 -0.00125 -0.00214 2.06544 R25 2.65194 0.00414 0.00000 0.00865 0.00878 2.66073 R26 2.30658 0.00113 0.00000 0.00062 0.00062 2.30719 A1 2.05848 -0.00072 0.00000 0.00505 0.00433 2.06281 A2 2.11186 0.00060 0.00000 -0.00490 -0.00459 2.10727 A3 2.10155 0.00006 0.00000 -0.00138 -0.00099 2.10057 A4 2.08616 -0.00050 0.00000 0.01316 0.01234 2.09851 A5 2.10244 0.00074 0.00000 -0.00820 -0.00824 2.09420 A6 1.67442 -0.00054 0.00000 0.00223 0.00345 1.67788 A7 2.02639 -0.00026 0.00000 -0.00306 -0.00201 2.02437 A8 1.68004 0.00054 0.00000 -0.01982 -0.02145 1.65859 A9 1.70362 0.00007 0.00000 0.01255 0.01252 1.71614 A10 1.98501 -0.00052 0.00000 0.00284 -0.00085 1.98417 A11 1.86655 0.00022 0.00000 0.00805 0.00955 1.87610 A12 1.92136 0.00032 0.00000 -0.00533 -0.00460 1.91676 A13 1.90378 0.00002 0.00000 -0.00011 0.00048 1.90426 A14 1.91965 0.00014 0.00000 -0.00257 -0.00103 1.91861 A15 1.86272 -0.00015 0.00000 -0.00289 -0.00343 1.85929 A16 1.97670 0.00039 0.00000 0.00756 0.00410 1.98080 A17 1.91412 -0.00023 0.00000 -0.00705 -0.00702 1.90710 A18 1.91694 -0.00029 0.00000 -0.00295 0.00072 1.91766 A19 1.89144 -0.00022 0.00000 -0.01658 -0.01458 1.87686 A20 1.91057 0.00017 0.00000 0.01217 0.01064 1.92121 A21 1.84959 0.00017 0.00000 0.00666 0.00594 1.85553 A22 2.10980 0.00039 0.00000 -0.01689 -0.01744 2.09235 A23 2.02510 0.00020 0.00000 0.00367 0.00410 2.02921 A24 1.63296 -0.00086 0.00000 0.02132 0.01928 1.65224 A25 2.08267 -0.00057 0.00000 0.00812 0.00829 2.09096 A26 1.67542 0.00102 0.00000 0.01040 0.01133 1.68676 A27 1.74360 -0.00024 0.00000 -0.01959 -0.01862 1.72497 A28 2.06761 0.00080 0.00000 -0.00187 -0.00291 2.06470 A29 2.09688 -0.00018 0.00000 0.00159 0.00214 2.09901 A30 2.10394 -0.00060 0.00000 0.00211 0.00261 2.10655 A31 1.82113 0.00011 0.00000 -0.07759 -0.07935 1.74178 A32 1.90823 -0.00039 0.00000 -0.00276 -0.00301 1.90523 A33 2.35200 0.00014 0.00000 0.00373 0.00385 2.35585 A34 2.02277 0.00025 0.00000 -0.00088 -0.00076 2.02200 A35 1.73066 0.00005 0.00000 0.02777 0.02844 1.75910 A36 1.87219 -0.00015 0.00000 0.00065 -0.00062 1.87157 A37 1.53454 -0.00022 0.00000 0.00188 0.00216 1.53669 A38 1.85051 0.00245 0.00000 0.01176 0.01201 1.86252 A39 2.12351 -0.00173 0.00000 -0.01563 -0.01577 2.10774 A40 2.21523 -0.00070 0.00000 -0.00998 -0.01046 2.20477 A41 1.88201 0.00036 0.00000 0.00168 0.00116 1.88317 A42 1.74690 -0.00014 0.00000 -0.02527 -0.02499 1.72190 A43 1.56122 -0.00006 0.00000 0.00167 0.00187 1.56310 A44 1.88412 -0.00208 0.00000 -0.01403 -0.01386 1.87026 A45 2.18936 0.00067 0.00000 0.01298 0.01131 2.20067 A46 2.08708 0.00144 0.00000 0.01229 0.01354 2.10062 A47 1.89800 -0.00021 0.00000 0.00476 0.00454 1.90254 A48 2.35869 -0.00133 0.00000 -0.00556 -0.00545 2.35323 A49 2.02638 0.00154 0.00000 0.00087 0.00098 2.02736 A50 1.88328 0.00023 0.00000 0.00078 0.00069 1.88398 A51 1.79339 0.00016 0.00000 0.03965 0.03566 1.82905 D1 0.58106 0.00050 0.00000 -0.00241 -0.00350 0.57757 D2 -2.96382 0.00038 0.00000 0.00231 0.00202 -2.96180 D3 -1.17568 0.00030 0.00000 0.01663 0.01698 -1.15870 D4 -2.72078 0.00011 0.00000 -0.01124 -0.01213 -2.73291 D5 0.01752 -0.00001 0.00000 -0.00651 -0.00661 0.01091 D6 1.80566 -0.00009 0.00000 0.00780 0.00835 1.81400 D7 0.03285 -0.00027 0.00000 -0.03611 -0.03636 -0.00351 D8 2.99171 -0.00017 0.00000 -0.02468 -0.02451 2.96721 D9 -2.94948 0.00006 0.00000 -0.02700 -0.02741 -2.97689 D10 0.00939 0.00017 0.00000 -0.01557 -0.01556 -0.00617 D11 -0.64748 0.00042 0.00000 0.10856 0.10917 -0.53831 D12 1.45528 0.00029 0.00000 0.11570 0.11588 1.57116 D13 -2.81067 0.00039 0.00000 0.11399 0.11470 -2.69597 D14 2.88034 0.00031 0.00000 0.10541 0.10545 2.98579 D15 -1.30008 0.00017 0.00000 0.11255 0.11215 -1.18793 D16 0.71716 0.00027 0.00000 0.11084 0.11097 0.82813 D17 1.10605 0.00000 0.00000 0.10220 0.10283 1.20888 D18 -3.07438 -0.00014 0.00000 0.10934 0.10954 -2.96483 D19 -1.05714 -0.00004 0.00000 0.10763 0.10836 -0.94878 D20 -0.92354 -0.00259 0.00000 0.01672 0.01664 -0.90690 D21 0.99733 0.00005 0.00000 0.04049 0.04089 1.03822 D22 -3.04856 -0.00080 0.00000 0.03068 0.03042 -3.01814 D23 -3.02939 -0.00208 0.00000 0.00653 0.00733 -3.02206 D24 -1.10852 0.00056 0.00000 0.03030 0.03158 -1.07694 D25 1.12878 -0.00029 0.00000 0.02048 0.02110 1.14988 D26 1.20363 -0.00194 0.00000 0.01136 0.01157 1.21520 D27 3.12450 0.00071 0.00000 0.03513 0.03582 -3.12286 D28 -0.92139 -0.00015 0.00000 0.02531 0.02535 -0.89604 D29 0.13086 -0.00006 0.00000 -0.15459 -0.15472 -0.02386 D30 2.24611 -0.00024 0.00000 -0.17580 -0.17560 2.07051 D31 -2.01112 -0.00033 0.00000 -0.17351 -0.17206 -2.18318 D32 -1.95083 -0.00002 0.00000 -0.16654 -0.16664 -2.11746 D33 0.16442 -0.00020 0.00000 -0.18774 -0.18751 -0.02309 D34 2.19038 -0.00029 0.00000 -0.18545 -0.18397 2.00641 D35 2.29498 0.00008 0.00000 -0.16152 -0.16218 2.13279 D36 -1.87296 -0.00011 0.00000 -0.18272 -0.18306 -2.05602 D37 0.15300 -0.00019 0.00000 -0.18043 -0.17952 -0.02652 D38 0.45045 0.00069 0.00000 0.12344 0.12296 0.57340 D39 -3.07497 0.00063 0.00000 0.11122 0.11127 -2.96370 D40 -1.28018 -0.00004 0.00000 0.10077 0.10100 -1.17918 D41 -1.67753 0.00088 0.00000 0.13925 0.13947 -1.53806 D42 1.08023 0.00082 0.00000 0.12703 0.12778 1.20802 D43 2.87502 0.00015 0.00000 0.11659 0.11751 2.99254 D44 2.59595 0.00071 0.00000 0.13393 0.13483 2.73078 D45 -0.92947 0.00065 0.00000 0.12171 0.12314 -0.80633 D46 0.86532 -0.00003 0.00000 0.11126 0.11287 0.97819 D47 1.66804 0.00034 0.00000 -0.09005 -0.08896 1.57908 D48 -0.51254 -0.00007 0.00000 -0.10594 -0.10209 -0.61463 D49 -2.54887 0.00001 0.00000 -0.09616 -0.09354 -2.64241 D50 -0.56467 0.00002 0.00000 -0.02141 -0.01994 -0.58461 D51 2.76042 -0.00013 0.00000 -0.03283 -0.03179 2.72863 D52 2.97317 -0.00009 0.00000 -0.00759 -0.00666 2.96650 D53 0.01507 -0.00024 0.00000 -0.01901 -0.01851 -0.00345 D54 1.14214 -0.00029 0.00000 0.00701 0.00616 1.14830 D55 -1.81596 -0.00044 0.00000 -0.00441 -0.00569 -1.82165 D56 1.09858 0.00080 0.00000 0.03704 0.03658 1.13515 D57 3.06577 -0.00142 0.00000 0.01147 0.01140 3.07718 D58 -1.12334 0.00002 0.00000 0.02202 0.02337 -1.09997 D59 -1.02333 0.00040 0.00000 0.04931 0.04928 -0.97406 D60 0.94387 -0.00182 0.00000 0.02373 0.02410 0.96797 D61 3.03794 -0.00038 0.00000 0.03429 0.03606 3.07401 D62 -3.13897 0.00078 0.00000 0.04256 0.04199 -3.09698 D63 -1.17177 -0.00144 0.00000 0.01698 0.01682 -1.15495 D64 0.92230 0.00000 0.00000 0.02753 0.02878 0.95109 D65 -0.43612 -0.00032 0.00000 0.13222 0.13019 -0.30593 D66 1.92976 0.00046 0.00000 0.01062 0.01033 1.94009 D67 -0.00840 -0.00009 0.00000 -0.00368 -0.00360 -0.01200 D68 -2.72628 -0.00011 0.00000 0.02720 0.02708 -2.69919 D69 -1.23382 0.00060 0.00000 0.01568 0.01548 -1.21834 D70 3.11120 0.00004 0.00000 0.00138 0.00155 3.11275 D71 0.39332 0.00003 0.00000 0.03226 0.03224 0.42556 D72 0.02684 -0.00011 0.00000 -0.00614 -0.00617 0.02067 D73 -3.09739 -0.00022 0.00000 -0.01021 -0.01029 -3.10768 D74 0.02402 -0.00167 0.00000 -0.05864 -0.05899 -0.03496 D75 -1.84902 -0.00076 0.00000 -0.02445 -0.02522 -1.87424 D76 1.81315 -0.00113 0.00000 -0.04876 -0.04997 1.76318 D77 1.86067 -0.00068 0.00000 -0.02272 -0.02247 1.83820 D78 -0.01237 0.00022 0.00000 0.01146 0.01130 -0.00108 D79 -2.63338 -0.00015 0.00000 -0.01284 -0.01346 -2.64684 D80 -1.73397 -0.00094 0.00000 -0.05710 -0.05658 -1.79055 D81 2.67616 -0.00003 0.00000 -0.02291 -0.02281 2.65335 D82 0.05515 -0.00040 0.00000 -0.04722 -0.04757 0.00759 D83 -1.93615 0.00000 0.00000 -0.00232 -0.00238 -1.93852 D84 1.22305 -0.00001 0.00000 -0.00808 -0.00807 1.21498 D85 0.02942 -0.00034 0.00000 -0.01581 -0.01560 0.01382 D86 -3.09457 -0.00036 0.00000 -0.02157 -0.02129 -3.11586 D87 2.68629 -0.00018 0.00000 0.00771 0.00733 2.69362 D88 -0.43770 -0.00020 0.00000 0.00195 0.00164 -0.43606 D89 -1.23386 0.00005 0.00000 -0.06694 -0.06717 -1.30102 D90 2.48303 0.00060 0.00000 -0.08696 -0.08762 2.39542 D91 -0.03432 0.00023 0.00000 0.01300 0.01301 -0.02131 D92 3.09345 0.00021 0.00000 0.01744 0.01742 3.11087 Item Value Threshold Converged? Maximum Force 0.007413 0.000450 NO RMS Force 0.001149 0.000300 NO Maximum Displacement 0.276810 0.001800 NO RMS Displacement 0.057465 0.001200 NO Predicted change in Energy=-8.668241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560458 1.128346 0.455931 2 6 0 -0.257448 1.144024 -0.032979 3 6 0 0.634592 2.304538 0.245693 4 6 0 -0.106600 3.627096 0.379531 5 6 0 -1.577912 3.507139 0.173356 6 6 0 -2.240728 2.343662 0.560105 7 1 0 0.058413 4.042616 1.412991 8 1 0 0.322758 4.379364 -0.335183 9 1 0 1.180210 2.088918 1.206783 10 1 0 1.417458 2.383929 -0.555171 11 1 0 0.246800 0.197461 -0.288055 12 1 0 -2.095068 0.177301 0.602256 13 1 0 -3.318410 2.358800 0.783728 14 1 0 -2.137214 4.453427 0.086559 15 6 0 -1.814471 0.771980 -2.383444 16 6 0 -0.769224 1.774746 -2.033644 17 6 0 -1.422182 3.020262 -1.924955 18 6 0 -2.864209 2.786158 -2.208220 19 8 0 -3.064924 1.416069 -2.463215 20 8 0 -1.816706 -0.423238 -2.618295 21 8 0 -3.855070 3.496529 -2.273036 22 1 0 0.274990 1.613568 -2.311365 23 1 0 -0.974786 4.000079 -2.110439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391802 0.000000 3 C 2.499174 1.490029 0.000000 4 C 2.891935 2.521620 1.521985 0.000000 5 C 2.395581 2.714868 2.519257 1.490522 0.000000 6 C 1.396643 2.392547 2.892724 2.496861 1.393764 7 H 3.468382 3.254601 2.171515 1.126022 2.121553 8 H 3.839463 3.300816 2.177053 1.122974 2.152193 9 H 2.999622 2.120541 1.126003 2.169382 3.269030 10 H 3.386266 2.148339 1.122749 2.177587 3.280944 11 H 2.164773 1.102412 2.207950 3.511831 3.807419 12 H 1.100775 2.171388 3.478983 3.988069 3.396943 13 H 2.170683 3.392961 3.989819 3.476733 2.172687 14 H 3.394886 3.807881 3.510834 2.211798 1.102640 15 C 2.872903 2.843839 3.906278 4.324643 3.751570 16 C 2.691072 2.159255 2.728875 3.113468 2.919933 17 C 3.044188 2.907996 3.074783 2.722068 2.159678 18 C 3.397912 3.771403 4.300611 3.874021 2.801121 19 O 3.296607 3.723167 4.670544 4.660636 3.679033 20 O 3.453106 3.401684 4.653177 5.321337 4.826821 21 O 4.280280 4.847166 5.284118 4.593929 3.342214 22 H 3.355926 2.386421 2.673070 3.382430 3.632175 23 H 3.895653 3.603812 3.319083 2.663233 2.412980 6 7 8 9 10 6 C 0.000000 7 H 2.983271 0.000000 8 H 3.393683 1.799830 0.000000 9 H 3.490831 2.262274 2.891197 0.000000 10 H 3.824630 2.910654 2.286596 1.802165 0.000000 11 H 3.393133 4.208831 4.182858 2.585228 2.494481 12 H 2.171661 4.498381 4.937814 3.840205 4.306586 13 H 1.100743 3.825460 4.311931 4.526521 4.921558 14 H 2.164734 2.597877 2.496961 4.225057 4.162972 15 C 3.363979 5.349548 4.666512 4.857177 4.048003 16 C 3.035873 4.208028 3.295637 3.794649 2.708979 17 C 2.702467 3.791998 2.723848 4.177035 3.216331 18 C 2.871960 4.820122 4.025336 5.339074 4.607281 19 O 3.268056 5.628406 4.978557 5.651793 4.966803 20 O 4.235299 6.301681 5.731918 5.470252 4.753576 21 O 3.458597 5.403735 4.689234 6.280490 5.655837 22 H 3.886801 4.451742 3.399589 3.663707 2.232243 23 H 3.387939 3.672038 2.231370 4.393234 3.279273 11 12 13 14 15 11 H 0.000000 12 H 2.505475 0.000000 13 H 4.304745 2.507676 0.000000 14 H 4.892556 4.307317 2.503744 0.000000 15 C 2.994923 3.057250 3.848481 4.445012 0.000000 16 C 2.562657 3.355243 3.844093 3.679944 1.490114 17 C 3.665126 3.862900 3.371969 2.571268 2.327848 18 C 4.479594 3.911072 3.056254 2.928194 2.278061 19 O 4.145340 3.445617 3.390521 4.072781 1.408845 20 O 3.173853 3.287869 4.644202 5.585770 1.218075 21 O 5.625774 4.730981 3.305486 3.071543 3.405789 22 H 2.469805 4.021097 4.800781 4.430979 2.253733 23 H 4.390132 4.819479 4.069714 2.526572 3.346673 16 17 18 19 20 16 C 0.000000 17 C 1.410489 0.000000 18 C 2.332894 1.488115 0.000000 19 O 2.362926 2.358339 1.407996 0.000000 20 O 2.504030 3.534694 3.400830 2.228261 0.000000 21 O 3.541792 2.503385 1.220915 2.233565 4.431557 22 H 1.092470 2.237967 3.352637 3.349192 2.935638 23 H 2.236126 1.092981 2.247907 3.342190 4.531278 21 22 23 21 O 0.000000 22 H 4.539208 0.000000 23 H 2.928487 2.701434 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837887 -0.735985 1.418991 2 6 0 1.314879 -1.366591 0.273596 3 6 0 2.404789 -0.742270 -0.527969 4 6 0 2.400689 0.779104 -0.485069 5 6 0 1.286337 1.347635 0.325270 6 6 0 0.821063 0.660315 1.444953 7 1 0 3.366981 1.140732 -0.034037 8 1 0 2.366679 1.190371 -1.529471 9 1 0 3.383943 -1.119851 -0.119834 10 1 0 2.344890 -1.095264 -1.592099 11 1 0 1.186237 -2.454401 0.149367 12 1 0 0.339562 -1.313148 2.212881 13 1 0 0.303951 1.193886 2.257069 14 1 0 1.133289 2.436872 0.248111 15 6 0 -1.471649 -1.131162 -0.243371 16 6 0 -0.277343 -0.712497 -1.030005 17 6 0 -0.265182 0.697939 -1.029311 18 6 0 -1.448455 1.146779 -0.246436 19 8 0 -2.141764 0.015908 0.225694 20 8 0 -1.975908 -2.199487 0.053464 21 8 0 -1.924835 2.231772 0.047648 22 1 0 0.138791 -1.362855 -1.802893 23 1 0 0.157653 1.338510 -1.807442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2605472 0.8615798 0.6531093 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 469.0179427534 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.003132 -0.000581 0.007113 Ang= -0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513869946175E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001147574 -0.000072700 0.000934620 2 6 0.000955596 -0.000678098 -0.000794551 3 6 0.000543905 -0.000110956 0.000143776 4 6 -0.000065707 0.000698288 -0.000319569 5 6 0.000194762 -0.000328130 0.000214603 6 6 -0.000408963 0.000466516 0.000277966 7 1 -0.000028652 -0.000241814 0.000123413 8 1 -0.000156894 -0.000107292 0.000132208 9 1 0.000073081 0.000027580 -0.000000069 10 1 0.000197855 0.000146344 0.000227011 11 1 -0.000114055 -0.000210937 -0.000093706 12 1 0.000016699 0.000040075 0.000067254 13 1 0.000043018 0.000107471 0.000177949 14 1 0.000175512 -0.000141113 -0.000670551 15 6 0.000436111 0.004035404 0.000529967 16 6 -0.001813369 0.001397994 0.000724499 17 6 0.000724983 -0.000066721 -0.000046369 18 6 -0.000785243 0.000223015 -0.000572072 19 8 -0.000173973 0.000492028 -0.000288313 20 8 0.000920342 -0.005786293 -0.000672859 21 8 0.000274900 0.000099305 0.000262485 22 1 -0.000074409 0.000088875 -0.000834116 23 1 0.000212076 -0.000078840 0.000476425 ------------------------------------------------------------------- Cartesian Forces: Max 0.005786293 RMS 0.000985167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005805757 RMS 0.000527782 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 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07499 0.00110 0.00425 0.01059 0.01159 Eigenvalues --- 0.01244 0.01639 0.01769 0.02217 0.02534 Eigenvalues --- 0.02850 0.02990 0.03414 0.03711 0.03828 Eigenvalues --- 0.04075 0.04205 0.04349 0.04526 0.04909 Eigenvalues --- 0.05195 0.05637 0.06174 0.06411 0.07171 Eigenvalues --- 0.09035 0.09259 0.09818 0.10215 0.11217 Eigenvalues --- 0.11358 0.11890 0.13105 0.14496 0.15497 Eigenvalues --- 0.16241 0.18330 0.19761 0.20610 0.28300 Eigenvalues --- 0.29121 0.32479 0.34419 0.36647 0.38611 Eigenvalues --- 0.39202 0.39403 0.39888 0.40091 0.40700 Eigenvalues --- 0.40978 0.41312 0.43616 0.44131 0.46628 Eigenvalues --- 0.49331 0.51135 0.53136 0.58454 0.67148 Eigenvalues --- 0.72820 0.84070 1.091741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 D68 R17 1 0.60953 0.38730 0.18700 -0.17343 0.14715 D1 D71 D4 D80 D11 1 -0.14585 -0.14165 -0.13565 0.13347 0.12699 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01979 -0.10403 -0.00026 -0.07499 2 R2 -0.02376 0.08684 0.00008 0.00110 3 R3 0.00404 0.00224 0.00041 0.00425 4 R4 0.05661 -0.01776 0.00047 0.01059 5 R5 0.00590 0.00131 -0.00011 0.01159 6 R6 -0.02448 0.60953 -0.00041 0.01244 7 R7 0.07246 0.00168 0.00023 0.01639 8 R8 0.00913 0.00452 -0.00010 0.01769 9 R9 0.00908 0.00005 0.00000 0.02217 10 R10 0.02284 -0.02363 0.00014 0.02534 11 R11 0.00912 0.00735 -0.00004 0.02850 12 R12 -0.00978 -0.01225 0.00006 0.02990 13 R13 0.01731 -0.10232 0.00002 0.03414 14 R14 0.00591 -0.00234 0.00015 0.03711 15 R15 0.06735 0.38730 -0.00029 0.03828 16 R16 0.00405 0.00445 -0.00001 0.04075 17 R17 0.44903 0.14715 0.00032 0.04205 18 R18 0.03301 0.00724 0.00001 0.04349 19 R19 0.03214 0.00410 0.00007 0.04526 20 R20 -0.07892 -0.00545 0.00028 0.04909 21 R21 -0.04071 -0.09644 -0.00001 0.05195 22 R22 0.00488 -0.00820 0.00015 0.05637 23 R23 0.01983 0.00261 0.00022 0.06174 24 R24 0.01278 -0.01566 -0.00015 0.06411 25 R25 0.01727 0.01088 0.00014 0.07171 26 R26 -0.08802 0.11102 0.00033 0.09035 27 A1 -0.00883 0.01170 -0.00064 0.09259 28 A2 0.00064 0.02427 -0.00007 0.09818 29 A3 0.00577 -0.03394 0.00038 0.10215 30 A4 -0.03453 0.04116 -0.00004 0.11217 31 A5 -0.01018 0.01761 -0.00004 0.11358 32 A6 0.06470 -0.09043 -0.00084 0.11890 33 A7 0.00094 -0.00699 -0.00006 0.13105 34 A8 0.06644 -0.05548 -0.00047 0.14496 35 A9 -0.01877 0.01352 0.00006 0.15497 36 A10 -0.03587 0.01346 -0.00039 0.16241 37 A11 0.00797 -0.02281 0.00130 0.18330 38 A12 0.00916 0.01000 0.00014 0.19761 39 A13 0.00681 -0.01671 0.00161 0.20610 40 A14 0.01685 0.00863 0.00105 0.28300 41 A15 -0.00325 0.00603 -0.00049 0.29121 42 A16 -0.02501 0.01458 -0.00042 0.32479 43 A17 0.00708 -0.02295 0.00013 0.34419 44 A18 0.03611 0.01878 -0.00065 0.36647 45 A19 0.00676 -0.01603 0.00006 0.38611 46 A20 -0.01983 0.01890 -0.00001 0.39202 47 A21 -0.00440 -0.01670 0.00032 0.39403 48 A22 -0.02962 0.03511 -0.00035 0.39888 49 A23 -0.01008 -0.00851 0.00022 0.40091 50 A24 0.07177 -0.02763 0.00034 0.40700 51 A25 -0.00752 0.01717 -0.00030 0.40978 52 A26 0.06075 -0.02451 -0.00021 0.41312 53 A27 -0.01462 -0.05802 0.00024 0.43616 54 A28 -0.01119 0.01778 -0.00034 0.44131 55 A29 0.00646 -0.03916 0.00101 0.46628 56 A30 0.00288 0.02187 0.00046 0.49331 57 A31 -0.00780 0.04396 -0.00023 0.51135 58 A32 -0.04223 -0.00967 -0.00041 0.53136 59 A33 0.04075 0.00515 0.00134 0.58454 60 A34 0.00159 0.00492 0.00071 0.67148 61 A35 0.10144 -0.02342 0.00035 0.72820 62 A36 0.02672 -0.01451 0.00013 0.84070 63 A37 0.03986 -0.12556 0.00577 1.09174 64 A38 0.02138 0.01556 0.000001000.00000 65 A39 -0.09374 0.03376 0.000001000.00000 66 A40 -0.01247 0.03619 0.000001000.00000 67 A41 -0.03320 -0.02394 0.000001000.00000 68 A42 0.13080 -0.04493 0.000001000.00000 69 A43 0.10394 -0.02667 0.000001000.00000 70 A44 0.02175 0.01649 0.000001000.00000 71 A45 -0.05193 0.04797 0.000001000.00000 72 A46 -0.07261 -0.01942 0.000001000.00000 73 A47 -0.03248 -0.00988 0.000001000.00000 74 A48 0.03041 -0.00897 0.000001000.00000 75 A49 0.00198 0.01877 0.000001000.00000 76 A50 0.03247 -0.01241 0.000001000.00000 77 A51 -0.08035 0.00465 0.000001000.00000 78 D1 0.14525 -0.14585 0.000001000.00000 79 D2 0.01953 0.00157 0.000001000.00000 80 D3 0.03487 -0.03405 0.000001000.00000 81 D4 0.12959 -0.13565 0.000001000.00000 82 D5 0.00387 0.01177 0.000001000.00000 83 D6 0.01921 -0.02385 0.000001000.00000 84 D7 -0.00544 0.02218 0.000001000.00000 85 D8 -0.01730 0.02770 0.000001000.00000 86 D9 0.01067 0.00619 0.000001000.00000 87 D10 -0.00120 0.01171 0.000001000.00000 88 D11 -0.12654 0.12699 0.000001000.00000 89 D12 -0.13496 0.09845 0.000001000.00000 90 D13 -0.12966 0.09827 0.000001000.00000 91 D14 -0.00362 -0.01962 0.000001000.00000 92 D15 -0.01204 -0.04817 0.000001000.00000 93 D16 -0.00673 -0.04835 0.000001000.00000 94 D17 -0.01692 -0.00489 0.000001000.00000 95 D18 -0.02534 -0.03344 0.000001000.00000 96 D19 -0.02003 -0.03362 0.000001000.00000 97 D20 -0.09064 0.03928 0.000001000.00000 98 D21 -0.01706 0.04204 0.000001000.00000 99 D22 -0.01055 0.03190 0.000001000.00000 100 D23 -0.07818 0.02243 0.000001000.00000 101 D24 -0.00460 0.02519 0.000001000.00000 102 D25 0.00190 0.01505 0.000001000.00000 103 D26 -0.08982 0.03889 0.000001000.00000 104 D27 -0.01624 0.04165 0.000001000.00000 105 D28 -0.00974 0.03151 0.000001000.00000 106 D29 -0.00687 0.00064 0.000001000.00000 107 D30 -0.00966 -0.02635 0.000001000.00000 108 D31 0.00964 -0.04902 0.000001000.00000 109 D32 0.00160 0.03266 0.000001000.00000 110 D33 -0.00119 0.00568 0.000001000.00000 111 D34 0.01811 -0.01700 0.000001000.00000 112 D35 -0.00797 0.03014 0.000001000.00000 113 D36 -0.01076 0.00316 0.000001000.00000 114 D37 0.00854 -0.01952 0.000001000.00000 115 D38 0.13787 -0.11967 0.000001000.00000 116 D39 0.01041 0.00061 0.000001000.00000 117 D40 0.02945 -0.08109 0.000001000.00000 118 D41 0.13999 -0.08879 0.000001000.00000 119 D42 0.01253 0.03149 0.000001000.00000 120 D43 0.03157 -0.05021 0.000001000.00000 121 D44 0.15184 -0.06998 0.000001000.00000 122 D45 0.02437 0.05030 0.000001000.00000 123 D46 0.04342 -0.03140 0.000001000.00000 124 D47 -0.07600 0.02045 0.000001000.00000 125 D48 -0.05562 -0.02489 0.000001000.00000 126 D49 -0.05113 -0.00636 0.000001000.00000 127 D50 -0.14448 0.11256 0.000001000.00000 128 D51 -0.13291 0.11322 0.000001000.00000 129 D52 -0.01167 -0.00640 0.000001000.00000 130 D53 -0.00011 -0.00573 0.000001000.00000 131 D54 -0.03007 0.07286 0.000001000.00000 132 D55 -0.01851 0.07352 0.000001000.00000 133 D56 0.00659 0.03793 0.000001000.00000 134 D57 0.07379 0.03075 0.000001000.00000 135 D58 0.02867 0.00279 0.000001000.00000 136 D59 0.01357 0.01124 0.000001000.00000 137 D60 0.08077 0.00406 0.000001000.00000 138 D61 0.03565 -0.02390 0.000001000.00000 139 D62 0.00934 0.01314 0.000001000.00000 140 D63 0.07653 0.00596 0.000001000.00000 141 D64 0.03141 -0.02199 0.000001000.00000 142 D65 0.16898 -0.03721 0.000001000.00000 143 D66 0.10617 -0.01798 0.000001000.00000 144 D67 0.02941 0.00219 0.000001000.00000 145 D68 0.19346 -0.17343 0.000001000.00000 146 D69 0.11474 0.01380 0.000001000.00000 147 D70 0.03798 0.03397 0.000001000.00000 148 D71 0.20203 -0.14165 0.000001000.00000 149 D72 -0.03949 -0.00387 0.000001000.00000 150 D73 -0.04676 -0.02888 0.000001000.00000 151 D74 0.00143 -0.02773 0.000001000.00000 152 D75 -0.14162 0.02580 0.000001000.00000 153 D76 0.08687 -0.05904 0.000001000.00000 154 D77 0.13548 -0.05353 0.000001000.00000 155 D78 -0.00757 0.00000 0.000001000.00000 156 D79 0.22092 -0.08485 0.000001000.00000 157 D80 -0.06712 0.13347 0.000001000.00000 158 D81 -0.21017 0.18700 0.000001000.00000 159 D82 0.01832 0.10216 0.000001000.00000 160 D83 -0.03826 0.03670 0.000001000.00000 161 D84 -0.02830 0.04513 0.000001000.00000 162 D85 -0.01652 -0.00222 0.000001000.00000 163 D86 -0.00657 0.00621 0.000001000.00000 164 D87 -0.22443 0.09890 0.000001000.00000 165 D88 -0.21448 0.10733 0.000001000.00000 166 D89 -0.14805 0.01421 0.000001000.00000 167 D90 0.08325 -0.09321 0.000001000.00000 168 D91 0.03461 0.00388 0.000001000.00000 169 D92 0.02702 -0.00295 0.000001000.00000 RFO step: Lambda0=9.030206927D-07 Lambda=-1.74244666D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01211462 RMS(Int)= 0.00008273 Iteration 2 RMS(Cart)= 0.00010196 RMS(Int)= 0.00002393 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63013 0.00142 0.00000 0.00023 0.00022 2.63035 R2 2.63927 0.00027 0.00000 0.00233 0.00235 2.64162 R3 2.08016 -0.00003 0.00000 -0.00011 -0.00011 2.08005 R4 2.81575 0.00058 0.00000 0.00036 0.00036 2.81611 R5 2.08326 0.00015 0.00000 -0.00038 -0.00038 2.08287 R6 4.08040 0.00059 0.00000 0.02104 0.02104 4.10144 R7 2.87613 0.00016 0.00000 0.00140 0.00139 2.87753 R8 2.12784 0.00003 0.00000 0.00038 0.00038 2.12821 R9 2.12169 -0.00001 0.00000 -0.00051 -0.00051 2.12118 R10 2.81668 -0.00001 0.00000 0.00005 0.00006 2.81674 R11 2.12787 0.00002 0.00000 0.00042 0.00042 2.12829 R12 2.12211 -0.00027 0.00000 -0.00151 -0.00151 2.12061 R13 2.63383 0.00006 0.00000 -0.00101 -0.00099 2.63284 R14 2.08369 -0.00016 0.00000 -0.00032 -0.00032 2.08336 R15 4.08120 0.00015 0.00000 -0.00270 -0.00274 4.07846 R16 2.08010 0.00000 0.00000 -0.00014 -0.00014 2.07996 R17 4.21668 -0.00012 0.00000 0.02830 0.02831 4.24499 R18 2.81591 -0.00020 0.00000 -0.00164 -0.00164 2.81427 R19 2.66233 0.00083 0.00000 0.00156 0.00156 2.66389 R20 2.30183 0.00581 0.00000 0.00516 0.00516 2.30699 R21 2.66544 -0.00058 0.00000 -0.00459 -0.00459 2.66084 R22 2.06447 0.00013 0.00000 0.00027 0.00027 2.06474 R23 2.81213 0.00045 0.00000 0.00184 0.00184 2.81397 R24 2.06544 -0.00007 0.00000 0.00032 0.00033 2.06577 R25 2.66073 0.00059 0.00000 0.00138 0.00137 2.66210 R26 2.30719 -0.00018 0.00000 -0.00139 -0.00139 2.30581 A1 2.06281 -0.00028 0.00000 0.00068 0.00065 2.06346 A2 2.10727 0.00017 0.00000 0.00007 0.00008 2.10735 A3 2.10057 0.00010 0.00000 -0.00115 -0.00114 2.09942 A4 2.09851 -0.00016 0.00000 -0.00306 -0.00306 2.09544 A5 2.09420 0.00016 0.00000 0.00113 0.00114 2.09534 A6 1.67788 0.00005 0.00000 0.00386 0.00384 1.68172 A7 2.02437 -0.00005 0.00000 0.00485 0.00482 2.02920 A8 1.65859 0.00001 0.00000 -0.00297 -0.00298 1.65561 A9 1.71614 0.00006 0.00000 -0.00881 -0.00877 1.70737 A10 1.98417 -0.00014 0.00000 -0.00112 -0.00113 1.98304 A11 1.87610 0.00006 0.00000 -0.00106 -0.00106 1.87504 A12 1.91676 0.00021 0.00000 0.00374 0.00374 1.92051 A13 1.90426 0.00014 0.00000 -0.00141 -0.00139 1.90287 A14 1.91861 -0.00015 0.00000 0.00110 0.00108 1.91970 A15 1.85929 -0.00011 0.00000 -0.00139 -0.00139 1.85790 A16 1.98080 0.00012 0.00000 0.00090 0.00089 1.98169 A17 1.90710 0.00000 0.00000 -0.00342 -0.00341 1.90370 A18 1.91766 -0.00012 0.00000 0.00224 0.00219 1.91985 A19 1.87686 -0.00008 0.00000 -0.00181 -0.00182 1.87504 A20 1.92121 0.00002 0.00000 0.00122 0.00124 1.92245 A21 1.85553 0.00006 0.00000 0.00072 0.00075 1.85627 A22 2.09235 0.00018 0.00000 -0.00156 -0.00159 2.09077 A23 2.02921 -0.00008 0.00000 0.00024 0.00026 2.02947 A24 1.65224 0.00003 0.00000 0.00558 0.00555 1.65779 A25 2.09096 -0.00011 0.00000 0.00289 0.00288 2.09385 A26 1.68676 0.00022 0.00000 0.00329 0.00331 1.69007 A27 1.72497 -0.00021 0.00000 -0.01300 -0.01299 1.71199 A28 2.06470 0.00001 0.00000 -0.00119 -0.00119 2.06351 A29 2.09901 0.00005 0.00000 0.00019 0.00018 2.09919 A30 2.10655 -0.00007 0.00000 0.00077 0.00077 2.10732 A31 1.74178 0.00002 0.00000 -0.00282 -0.00288 1.73890 A32 1.90523 -0.00056 0.00000 -0.00237 -0.00239 1.90284 A33 2.35585 -0.00086 0.00000 -0.00480 -0.00481 2.35104 A34 2.02200 0.00141 0.00000 0.00730 0.00729 2.02929 A35 1.75910 -0.00027 0.00000 -0.00860 -0.00854 1.75056 A36 1.87157 0.00001 0.00000 0.00115 0.00108 1.87266 A37 1.53669 0.00019 0.00000 0.00307 0.00309 1.53978 A38 1.86252 0.00081 0.00000 0.00419 0.00419 1.86671 A39 2.10774 -0.00063 0.00000 0.00024 0.00023 2.10797 A40 2.20477 -0.00022 0.00000 -0.00285 -0.00284 2.20193 A41 1.88317 0.00018 0.00000 -0.00070 -0.00077 1.88240 A42 1.72190 0.00012 0.00000 0.01036 0.01041 1.73232 A43 1.56310 -0.00017 0.00000 -0.00276 -0.00276 1.56034 A44 1.87026 -0.00015 0.00000 -0.00147 -0.00148 1.86878 A45 2.20067 -0.00005 0.00000 -0.00079 -0.00077 2.19990 A46 2.10062 0.00015 0.00000 -0.00062 -0.00064 2.09998 A47 1.90254 -0.00019 0.00000 -0.00034 -0.00036 1.90218 A48 2.35323 -0.00024 0.00000 -0.00050 -0.00050 2.35274 A49 2.02736 0.00043 0.00000 0.00088 0.00089 2.02825 A50 1.88398 0.00008 0.00000 0.00027 0.00025 1.88422 A51 1.82905 0.00017 0.00000 -0.00828 -0.00834 1.82071 D1 0.57757 0.00022 0.00000 0.00474 0.00474 0.58231 D2 -2.96180 0.00007 0.00000 0.01425 0.01425 -2.94755 D3 -1.15870 0.00021 0.00000 0.00651 0.00655 -1.15215 D4 -2.73291 0.00011 0.00000 0.00192 0.00192 -2.73100 D5 0.01091 -0.00004 0.00000 0.01143 0.01142 0.02233 D6 1.81400 0.00010 0.00000 0.00370 0.00372 1.81772 D7 -0.00351 -0.00003 0.00000 0.00336 0.00337 -0.00014 D8 2.96721 -0.00009 0.00000 0.00190 0.00189 2.96909 D9 -2.97689 0.00007 0.00000 0.00604 0.00606 -2.97083 D10 -0.00617 0.00001 0.00000 0.00458 0.00458 -0.00159 D11 -0.53831 -0.00023 0.00000 -0.01002 -0.01002 -0.54833 D12 1.57116 -0.00010 0.00000 -0.01323 -0.01322 1.55794 D13 -2.69597 -0.00009 0.00000 -0.01351 -0.01350 -2.70947 D14 2.98579 -0.00014 0.00000 -0.01843 -0.01846 2.96733 D15 -1.18793 -0.00001 0.00000 -0.02165 -0.02166 -1.20958 D16 0.82813 0.00001 0.00000 -0.02192 -0.02193 0.80619 D17 1.20888 -0.00019 0.00000 -0.00788 -0.00791 1.20097 D18 -2.96483 -0.00007 0.00000 -0.01110 -0.01111 -2.97595 D19 -0.94878 -0.00005 0.00000 -0.01137 -0.01139 -0.96017 D20 -0.90690 -0.00086 0.00000 -0.01977 -0.01979 -0.92669 D21 1.03822 -0.00008 0.00000 -0.01830 -0.01832 1.01990 D22 -3.01814 -0.00024 0.00000 -0.01999 -0.02000 -3.03814 D23 -3.02206 -0.00071 0.00000 -0.01677 -0.01677 -3.03883 D24 -1.07694 0.00007 0.00000 -0.01530 -0.01531 -1.09225 D25 1.14988 -0.00009 0.00000 -0.01699 -0.01698 1.13290 D26 1.21520 -0.00067 0.00000 -0.01959 -0.01960 1.19560 D27 -3.12286 0.00011 0.00000 -0.01812 -0.01814 -3.14100 D28 -0.89604 -0.00005 0.00000 -0.01981 -0.01982 -0.91586 D29 -0.02386 0.00007 0.00000 0.00767 0.00767 -0.01619 D30 2.07051 0.00004 0.00000 0.00354 0.00354 2.07405 D31 -2.18318 0.00004 0.00000 0.00372 0.00372 -2.17946 D32 -2.11746 -0.00002 0.00000 0.01073 0.01073 -2.10673 D33 -0.02309 -0.00004 0.00000 0.00661 0.00660 -0.01649 D34 2.00641 -0.00004 0.00000 0.00678 0.00678 2.01319 D35 2.13279 0.00013 0.00000 0.01260 0.01259 2.14539 D36 -2.05602 0.00010 0.00000 0.00847 0.00846 -2.04756 D37 -0.02652 0.00010 0.00000 0.00864 0.00864 -0.01788 D38 0.57340 0.00033 0.00000 -0.00007 -0.00007 0.57333 D39 -2.96370 0.00027 0.00000 0.00477 0.00478 -2.95892 D40 -1.17918 0.00003 0.00000 -0.00697 -0.00696 -1.18615 D41 -1.53806 0.00032 0.00000 0.00494 0.00492 -1.53314 D42 1.20802 0.00025 0.00000 0.00978 0.00978 1.21779 D43 2.99254 0.00001 0.00000 -0.00196 -0.00197 2.99057 D44 2.73078 0.00028 0.00000 0.00445 0.00440 2.73518 D45 -0.80633 0.00021 0.00000 0.00929 0.00926 -0.79707 D46 0.97819 -0.00002 0.00000 -0.00245 -0.00249 0.97570 D47 1.57908 0.00010 0.00000 0.01534 0.01529 1.59436 D48 -0.61463 0.00002 0.00000 0.01174 0.01171 -0.60293 D49 -2.64241 0.00007 0.00000 0.01286 0.01282 -2.62959 D50 -0.58461 -0.00028 0.00000 -0.00566 -0.00566 -0.59027 D51 2.72863 -0.00023 0.00000 -0.00413 -0.00411 2.72451 D52 2.96650 -0.00022 0.00000 -0.01003 -0.01005 2.95645 D53 -0.00345 -0.00017 0.00000 -0.00850 -0.00851 -0.01195 D54 1.14830 -0.00008 0.00000 0.00253 0.00250 1.15079 D55 -1.82165 -0.00003 0.00000 0.00406 0.00404 -1.81761 D56 1.13515 0.00004 0.00000 -0.01593 -0.01594 1.11921 D57 3.07718 -0.00002 0.00000 -0.01354 -0.01354 3.06364 D58 -1.09997 0.00011 0.00000 -0.01380 -0.01382 -1.11379 D59 -0.97406 -0.00019 0.00000 -0.01591 -0.01592 -0.98998 D60 0.96797 -0.00025 0.00000 -0.01351 -0.01352 0.95444 D61 3.07401 -0.00011 0.00000 -0.01377 -0.01380 3.06021 D62 -3.09698 -0.00008 0.00000 -0.01672 -0.01674 -3.11372 D63 -1.15495 -0.00014 0.00000 -0.01433 -0.01434 -1.16929 D64 0.95109 0.00000 0.00000 -0.01459 -0.01461 0.93647 D65 -0.30593 -0.00004 0.00000 -0.01869 -0.01864 -0.32457 D66 1.94009 0.00030 0.00000 0.00597 0.00590 1.94599 D67 -0.01200 0.00014 0.00000 0.00678 0.00679 -0.00521 D68 -2.69919 0.00021 0.00000 0.00442 0.00441 -2.69479 D69 -1.21834 0.00024 0.00000 0.01676 0.01670 -1.20164 D70 3.11275 0.00008 0.00000 0.01757 0.01759 3.13034 D71 0.42556 0.00015 0.00000 0.01521 0.01520 0.44076 D72 0.02067 -0.00009 0.00000 -0.01127 -0.01128 0.00939 D73 -3.10768 -0.00002 0.00000 -0.01965 -0.01973 -3.12741 D74 -0.03496 -0.00002 0.00000 0.01844 0.01842 -0.01654 D75 -1.87424 -0.00017 0.00000 0.00766 0.00762 -1.86662 D76 1.76318 -0.00012 0.00000 0.01378 0.01372 1.77690 D77 1.83820 0.00002 0.00000 0.01100 0.01101 1.84922 D78 -0.00108 -0.00013 0.00000 0.00022 0.00021 -0.00087 D79 -2.64684 -0.00008 0.00000 0.00634 0.00632 -2.64053 D80 -1.79055 -0.00017 0.00000 0.01474 0.01476 -1.77579 D81 2.65335 -0.00032 0.00000 0.00396 0.00396 2.65731 D82 0.00759 -0.00028 0.00000 0.01008 0.01007 0.01765 D83 -1.93852 -0.00011 0.00000 -0.01004 -0.00999 -1.94851 D84 1.21498 -0.00019 0.00000 -0.01460 -0.01456 1.20042 D85 0.01382 0.00008 0.00000 -0.00714 -0.00714 0.00667 D86 -3.11586 0.00001 0.00000 -0.01170 -0.01172 -3.12758 D87 2.69362 -0.00002 0.00000 -0.01288 -0.01285 2.68077 D88 -0.43606 -0.00009 0.00000 -0.01744 -0.01743 -0.45349 D89 -1.30102 -0.00011 0.00000 0.01226 0.01224 -1.28879 D90 2.39542 0.00003 0.00000 0.01933 0.01929 2.41471 D91 -0.02131 0.00000 0.00000 0.01137 0.01138 -0.00993 D92 3.11087 0.00006 0.00000 0.01496 0.01499 3.12586 Item Value Threshold Converged? Maximum Force 0.005806 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.057814 0.001800 NO RMS Displacement 0.012116 0.001200 NO Predicted change in Energy=-8.809900D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564514 1.132812 0.462034 2 6 0 -0.262975 1.140463 -0.031299 3 6 0 0.635192 2.295827 0.250097 4 6 0 -0.099873 3.623366 0.376613 5 6 0 -1.572058 3.510577 0.172407 6 6 0 -2.238963 2.352721 0.567034 7 1 0 0.066531 4.039179 1.409972 8 1 0 0.333378 4.371649 -0.338684 9 1 0 1.170821 2.079156 1.216786 10 1 0 1.426790 2.369499 -0.542310 11 1 0 0.231246 0.192498 -0.299576 12 1 0 -2.104922 0.185239 0.609138 13 1 0 -3.315333 2.373771 0.796055 14 1 0 -2.125552 4.459132 0.075836 15 6 0 -1.802786 0.773325 -2.393185 16 6 0 -0.771113 1.787509 -2.039710 17 6 0 -1.433648 3.024728 -1.925863 18 6 0 -2.874256 2.776961 -2.209836 19 8 0 -3.059220 1.406677 -2.479291 20 8 0 -1.786112 -0.426661 -2.617058 21 8 0 -3.873011 3.475991 -2.261658 22 1 0 0.275729 1.639746 -2.315553 23 1 0 -0.995541 4.008611 -2.113020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391920 0.000000 3 C 2.497244 1.490220 0.000000 4 C 2.890558 2.521468 1.522723 0.000000 5 C 2.395351 2.715259 2.520636 1.490554 0.000000 6 C 1.397886 2.394181 2.892137 2.495297 1.393241 7 H 3.464947 3.253981 2.169783 1.126243 2.120368 8 H 3.838386 3.300104 2.178713 1.122178 2.152520 9 H 2.991200 2.120055 1.126203 2.169134 3.265438 10 H 3.389100 2.151038 1.122481 2.178830 3.287243 11 H 2.165409 1.102209 2.211178 3.512510 3.805827 12 H 1.100716 2.171493 3.477315 3.986854 3.395960 13 H 2.171846 3.394474 3.988834 3.475141 2.172619 14 H 3.395337 3.807129 3.511689 2.211865 1.102469 15 C 2.887608 2.843292 3.904957 4.323705 3.758729 16 C 2.704965 2.170389 2.734831 3.107981 2.916151 17 C 3.049348 2.917242 3.089693 2.727401 2.158227 18 C 3.399638 3.773981 4.312655 3.886299 2.812293 19 O 3.310670 3.725925 4.678550 4.672005 3.697235 20 O 3.458594 3.385553 4.636296 5.311137 4.829987 21 O 4.270614 4.843712 5.293921 4.606383 3.349665 22 H 3.370233 2.399438 2.672493 3.365053 3.619982 23 H 3.901904 3.618907 3.343238 2.673743 2.409063 6 7 8 9 10 6 C 0.000000 7 H 2.978252 0.000000 8 H 3.393130 1.799873 0.000000 9 H 3.481903 2.257979 2.894188 0.000000 10 H 3.829970 2.906810 2.290332 1.801177 0.000000 11 H 3.394040 4.212676 4.180582 2.596466 2.495512 12 H 2.172031 4.495486 4.936568 3.832317 4.309271 13 H 1.100666 3.819355 4.311872 4.515462 4.927369 14 H 2.165895 2.600289 2.495158 4.222811 4.167469 15 C 3.383436 5.350154 4.661770 4.855865 4.050144 16 C 3.044530 4.203804 3.284991 3.802754 2.722443 17 C 2.704563 3.795713 2.730515 4.189703 3.244326 18 C 2.880032 4.831607 4.041429 5.347086 4.630946 19 O 3.293617 5.641520 4.988284 5.657426 4.980282 20 O 4.250703 6.292295 5.719003 5.451691 4.737703 21 O 3.454467 5.414613 4.711023 6.284184 5.680526 22 H 3.891185 4.436280 3.372629 3.670381 2.236486 23 H 3.386851 3.679728 2.246350 4.416280 3.319865 11 12 13 14 15 11 H 0.000000 12 H 2.506691 0.000000 13 H 4.305413 2.507928 0.000000 14 H 4.888721 4.307086 2.506596 0.000000 15 C 2.976213 3.074260 3.875626 4.448080 0.000000 16 C 2.564538 3.370863 3.854650 3.667098 1.489249 17 C 3.665817 3.865170 3.372436 2.557937 2.328835 18 C 4.469081 3.905831 3.064717 2.935056 2.279523 19 O 4.129474 3.455573 3.424727 4.088752 1.409672 20 O 3.134297 3.299152 4.672289 5.589085 1.220804 21 O 5.610350 4.711333 3.297803 3.079620 3.406984 22 H 2.482070 4.041895 4.807975 4.408381 2.253206 23 H 4.399580 4.822763 4.064094 2.504193 3.346224 16 17 18 19 20 16 C 0.000000 17 C 1.408057 0.000000 18 C 2.330487 1.489087 0.000000 19 O 2.360868 2.359419 1.408722 0.000000 20 O 2.503218 3.537523 3.407797 2.236271 0.000000 21 O 3.538644 2.503375 1.220180 2.234207 4.439837 22 H 1.092613 2.234280 3.350648 3.347091 2.934643 23 H 2.233615 1.093157 2.248535 3.341106 4.533288 21 22 23 21 O 0.000000 22 H 4.537262 0.000000 23 H 2.930122 2.696047 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844023 -0.715294 1.428654 2 6 0 1.312885 -1.361881 0.288682 3 6 0 2.405501 -0.750989 -0.519869 4 6 0 2.400776 0.771602 -0.500333 5 6 0 1.290489 1.353229 0.306341 6 6 0 0.832189 0.682509 1.438250 7 1 0 3.368603 1.136966 -0.055088 8 1 0 2.365654 1.168780 -1.549284 9 1 0 3.382985 -1.120521 -0.099986 10 1 0 2.353903 -1.121339 -1.578237 11 1 0 1.168223 -2.448238 0.171357 12 1 0 0.345232 -1.280202 2.230939 13 1 0 0.322671 1.227570 2.247426 14 1 0 1.134064 2.440217 0.209251 15 6 0 -1.470671 -1.136644 -0.245543 16 6 0 -0.280715 -0.707299 -1.031374 17 6 0 -0.273807 0.700741 -1.029766 18 6 0 -1.459284 1.142850 -0.244551 19 8 0 -2.151795 0.006920 0.218685 20 8 0 -1.955356 -2.214967 0.058862 21 8 0 -1.934364 2.224820 0.059554 22 1 0 0.141070 -1.353203 -1.805136 23 1 0 0.141401 1.342838 -1.810987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579520 0.8599685 0.6518660 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 468.7537336584 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002578 -0.000901 -0.001299 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514768026688E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334350 0.000157228 0.000074369 2 6 0.000108737 -0.000129593 -0.000132185 3 6 0.000135166 -0.000151478 -0.000009519 4 6 -0.000037161 0.000172055 0.000017043 5 6 0.000073161 -0.000152337 0.000777283 6 6 0.000040147 0.000174045 -0.000170467 7 1 -0.000033971 -0.000046741 0.000023665 8 1 -0.000021129 -0.000038767 -0.000239943 9 1 0.000051448 -0.000027968 -0.000042114 10 1 -0.000016967 0.000062789 0.000002510 11 1 0.000049412 -0.000102904 0.000174525 12 1 0.000014874 0.000026668 0.000060636 13 1 0.000034512 0.000038584 0.000081646 14 1 0.000028528 -0.000065477 -0.000120426 15 6 0.000063298 -0.000439697 0.000450223 16 6 -0.000437228 0.000573820 -0.000039054 17 6 0.000120491 0.000298116 -0.001060264 18 6 0.000411508 -0.000776962 -0.000041855 19 8 0.000571279 -0.000686672 -0.000194846 20 8 -0.000209323 0.000681397 -0.000099120 21 8 -0.000705396 0.000620034 -0.000110222 22 1 -0.000053354 -0.000216126 -0.000169350 23 1 0.000146318 0.000029985 0.000767464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060264 RMS 0.000317740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000937281 RMS 0.000146002 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 29 30 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 --- -0.07457 0.00027 0.00479 0.01091 0.01154 Eigenvalues --- 0.01255 0.01560 0.01766 0.02231 0.02530 Eigenvalues --- 0.02840 0.02990 0.03416 0.03718 0.03828 Eigenvalues --- 0.04069 0.04210 0.04364 0.04530 0.04917 Eigenvalues --- 0.05195 0.05645 0.06142 0.06391 0.07156 Eigenvalues --- 0.09032 0.09235 0.09828 0.10218 0.11214 Eigenvalues --- 0.11354 0.11888 0.13104 0.14487 0.15491 Eigenvalues --- 0.16228 0.18306 0.19757 0.20589 0.28332 Eigenvalues --- 0.29215 0.32572 0.34415 0.36680 0.38616 Eigenvalues --- 0.39202 0.39406 0.39892 0.40088 0.40705 Eigenvalues --- 0.40983 0.41311 0.43611 0.44129 0.46676 Eigenvalues --- 0.49329 0.51133 0.53148 0.58438 0.67148 Eigenvalues --- 0.72827 0.84058 1.092751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 D68 D1 1 0.61027 0.38779 0.18643 -0.17270 -0.14402 R17 D71 D80 D4 D38 1 0.14213 -0.13820 0.13590 -0.13417 -0.12680 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01987 -0.10518 0.00034 -0.07457 2 R2 -0.02383 0.08705 -0.00017 0.00027 3 R3 0.00383 0.00230 0.00001 0.00479 4 R4 0.05611 -0.01728 0.00001 0.01091 5 R5 0.00568 0.00112 0.00003 0.01154 6 R6 -0.02620 0.61027 -0.00002 0.01255 7 R7 0.07209 0.00151 0.00020 0.01560 8 R8 0.00880 0.00470 0.00005 0.01766 9 R9 0.00872 -0.00011 0.00002 0.02231 10 R10 0.02352 -0.02409 0.00002 0.02530 11 R11 0.00880 0.00733 -0.00013 0.02840 12 R12 -0.01083 -0.01246 0.00004 0.02990 13 R13 0.01787 -0.10148 -0.00004 0.03416 14 R14 0.00569 -0.00226 -0.00005 0.03718 15 R15 0.06335 0.38779 -0.00006 0.03828 16 R16 0.00383 0.00444 -0.00008 0.04069 17 R17 0.44532 0.14213 -0.00002 0.04210 18 R18 0.03229 0.00790 0.00002 0.04364 19 R19 0.03240 0.00544 -0.00002 0.04530 20 R20 -0.07769 -0.00501 0.00002 0.04917 21 R21 -0.04098 -0.09637 0.00014 0.05195 22 R22 0.00477 -0.00837 -0.00013 0.05645 23 R23 0.01937 0.00194 -0.00024 0.06142 24 R24 0.01273 -0.01531 -0.00021 0.06391 25 R25 0.01748 0.01012 0.00023 0.07156 26 R26 -0.08709 0.11024 0.00013 0.09032 27 A1 -0.00911 0.01172 -0.00029 0.09235 28 A2 0.00079 0.02436 -0.00008 0.09828 29 A3 0.00592 -0.03406 0.00010 0.10218 30 A4 -0.03497 0.03977 0.00001 0.11214 31 A5 -0.00962 0.01749 -0.00005 0.11354 32 A6 0.06428 -0.08979 0.00017 0.11888 33 A7 0.00195 -0.00672 -0.00014 0.13104 34 A8 0.06660 -0.05388 0.00010 0.14487 35 A9 -0.01873 0.01121 -0.00022 0.15491 36 A10 -0.03585 0.01442 -0.00013 0.16228 37 A11 0.00760 -0.02406 0.00020 0.18306 38 A12 0.00963 0.01059 0.00008 0.19757 39 A13 0.00672 -0.01744 0.00028 0.20589 40 A14 0.01686 0.00865 -0.00003 0.28332 41 A15 -0.00328 0.00621 0.00038 0.29215 42 A16 -0.02492 0.01447 -0.00086 0.32572 43 A17 0.00683 -0.02320 0.00006 0.34415 44 A18 0.03579 0.01892 0.00032 0.36680 45 A19 0.00664 -0.01545 -0.00011 0.38616 46 A20 -0.01915 0.01865 -0.00001 0.39202 47 A21 -0.00449 -0.01703 -0.00002 0.39406 48 A22 -0.03050 0.03566 -0.00003 0.39892 49 A23 -0.00909 -0.00867 0.00002 0.40088 50 A24 0.07204 -0.02842 -0.00021 0.40705 51 A25 -0.00707 0.01694 0.00019 0.40983 52 A26 0.06049 -0.02506 -0.00008 0.41311 53 A27 -0.01466 -0.05850 -0.00014 0.43611 54 A28 -0.01107 0.01846 -0.00003 0.44129 55 A29 0.00647 -0.03969 0.00026 0.46676 56 A30 0.00281 0.02166 -0.00004 0.49329 57 A31 -0.00796 0.04748 -0.00001 0.51133 58 A32 -0.04294 -0.00945 -0.00012 0.53148 59 A33 0.04036 0.00335 0.00035 0.58438 60 A34 0.00262 0.00625 0.00002 0.67148 61 A35 0.10165 -0.02632 -0.00020 0.72827 62 A36 0.02665 -0.01366 0.00094 0.84058 63 A37 0.03958 -0.12423 -0.00075 1.09275 64 A38 0.02208 0.01426 0.000001000.00000 65 A39 -0.09409 0.03487 0.000001000.00000 66 A40 -0.01226 0.03598 0.000001000.00000 67 A41 -0.03262 -0.02414 0.000001000.00000 68 A42 0.13225 -0.04270 0.000001000.00000 69 A43 0.10340 -0.02721 0.000001000.00000 70 A44 0.02147 0.01794 0.000001000.00000 71 A45 -0.05186 0.04776 0.000001000.00000 72 A46 -0.07447 -0.02072 0.000001000.00000 73 A47 -0.03275 -0.01031 0.000001000.00000 74 A48 0.02974 -0.00829 0.000001000.00000 75 A49 0.00295 0.01855 0.000001000.00000 76 A50 0.03256 -0.01241 0.000001000.00000 77 A51 -0.07836 0.00120 0.000001000.00000 78 D1 0.14499 -0.14402 0.000001000.00000 79 D2 0.01990 0.00329 0.000001000.00000 80 D3 0.03520 -0.03473 0.000001000.00000 81 D4 0.12979 -0.13417 0.000001000.00000 82 D5 0.00470 0.01314 0.000001000.00000 83 D6 0.01999 -0.02488 0.000001000.00000 84 D7 -0.00512 0.02435 0.000001000.00000 85 D8 -0.01647 0.02939 0.000001000.00000 86 D9 0.01052 0.00862 0.000001000.00000 87 D10 -0.00082 0.01366 0.000001000.00000 88 D11 -0.12656 0.11829 0.000001000.00000 89 D12 -0.13523 0.08865 0.000001000.00000 90 D13 -0.12989 0.08821 0.000001000.00000 91 D14 -0.00395 -0.02836 0.000001000.00000 92 D15 -0.01261 -0.05800 0.000001000.00000 93 D16 -0.00728 -0.05844 0.000001000.00000 94 D17 -0.01776 -0.01178 0.000001000.00000 95 D18 -0.02643 -0.04142 0.000001000.00000 96 D19 -0.02109 -0.04186 0.000001000.00000 97 D20 -0.09257 0.03640 0.000001000.00000 98 D21 -0.01861 0.03697 0.000001000.00000 99 D22 -0.01176 0.02681 0.000001000.00000 100 D23 -0.07965 0.02052 0.000001000.00000 101 D24 -0.00568 0.02109 0.000001000.00000 102 D25 0.00116 0.01093 0.000001000.00000 103 D26 -0.09175 0.03624 0.000001000.00000 104 D27 -0.01779 0.03680 0.000001000.00000 105 D28 -0.01094 0.02664 0.000001000.00000 106 D29 -0.00656 0.01097 0.000001000.00000 107 D30 -0.00950 -0.01549 0.000001000.00000 108 D31 0.00927 -0.03870 0.000001000.00000 109 D32 0.00231 0.04439 0.000001000.00000 110 D33 -0.00063 0.01793 0.000001000.00000 111 D34 0.01813 -0.00528 0.000001000.00000 112 D35 -0.00714 0.04209 0.000001000.00000 113 D36 -0.01008 0.01563 0.000001000.00000 114 D37 0.00868 -0.00758 0.000001000.00000 115 D38 0.13719 -0.12680 0.000001000.00000 116 D39 0.01004 -0.00486 0.000001000.00000 117 D40 0.02932 -0.08753 0.000001000.00000 118 D41 0.13955 -0.09596 0.000001000.00000 119 D42 0.01240 0.02597 0.000001000.00000 120 D43 0.03168 -0.05669 0.000001000.00000 121 D44 0.15120 -0.07691 0.000001000.00000 122 D45 0.02404 0.04502 0.000001000.00000 123 D46 0.04332 -0.03764 0.000001000.00000 124 D47 -0.07422 0.02754 0.000001000.00000 125 D48 -0.05420 -0.01791 0.000001000.00000 126 D49 -0.04985 0.00027 0.000001000.00000 127 D50 -0.14420 0.11272 0.000001000.00000 128 D51 -0.13316 0.11397 0.000001000.00000 129 D52 -0.01161 -0.00823 0.000001000.00000 130 D53 -0.00057 -0.00698 0.000001000.00000 131 D54 -0.03001 0.07216 0.000001000.00000 132 D55 -0.01897 0.07340 0.000001000.00000 133 D56 0.00570 0.03283 0.000001000.00000 134 D57 0.07354 0.02766 0.000001000.00000 135 D58 0.02793 -0.00199 0.000001000.00000 136 D59 0.01258 0.00617 0.000001000.00000 137 D60 0.08042 0.00100 0.000001000.00000 138 D61 0.03481 -0.02865 0.000001000.00000 139 D62 0.00867 0.00803 0.000001000.00000 140 D63 0.07651 0.00287 0.000001000.00000 141 D64 0.03090 -0.02678 0.000001000.00000 142 D65 0.16694 -0.04858 0.000001000.00000 143 D66 0.10711 -0.01720 0.000001000.00000 144 D67 0.03021 0.00374 0.000001000.00000 145 D68 0.19489 -0.17270 0.000001000.00000 146 D69 0.11524 0.01729 0.000001000.00000 147 D70 0.03834 0.03824 0.000001000.00000 148 D71 0.20302 -0.13820 0.000001000.00000 149 D72 -0.04068 -0.00471 0.000001000.00000 150 D73 -0.04731 -0.03205 0.000001000.00000 151 D74 0.00237 -0.02265 0.000001000.00000 152 D75 -0.14252 0.02789 0.000001000.00000 153 D76 0.08772 -0.05503 0.000001000.00000 154 D77 0.13706 -0.05197 0.000001000.00000 155 D78 -0.00783 -0.00143 0.000001000.00000 156 D79 0.22241 -0.08434 0.000001000.00000 157 D80 -0.06570 0.13590 0.000001000.00000 158 D81 -0.21059 0.18643 0.000001000.00000 159 D82 0.01965 0.10352 0.000001000.00000 160 D83 -0.04044 0.03650 0.000001000.00000 161 D84 -0.03024 0.04550 0.000001000.00000 162 D85 -0.01697 -0.00135 0.000001000.00000 163 D86 -0.00677 0.00765 0.000001000.00000 164 D87 -0.22582 0.09858 0.000001000.00000 165 D88 -0.21562 0.10758 0.000001000.00000 166 D89 -0.14647 0.02026 0.000001000.00000 167 D90 0.08609 -0.08595 0.000001000.00000 168 D91 0.03575 0.00384 0.000001000.00000 169 D92 0.02785 -0.00338 0.000001000.00000 RFO step: Lambda0=1.560021213D-06 Lambda=-9.45834185D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04023291 RMS(Int)= 0.00118338 Iteration 2 RMS(Cart)= 0.00140687 RMS(Int)= 0.00037891 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00037891 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63035 0.00026 0.00000 0.00261 0.00286 2.63321 R2 2.64162 -0.00008 0.00000 -0.00188 -0.00150 2.64012 R3 2.08005 -0.00002 0.00000 -0.00026 -0.00026 2.07979 R4 2.81611 0.00007 0.00000 0.00000 0.00002 2.81613 R5 2.08287 0.00007 0.00000 -0.00026 -0.00026 2.08261 R6 4.10144 0.00025 0.00000 -0.00046 -0.00066 4.10078 R7 2.87753 0.00010 0.00000 -0.00062 -0.00063 2.87690 R8 2.12821 -0.00001 0.00000 0.00023 0.00023 2.12844 R9 2.12118 -0.00001 0.00000 -0.00080 -0.00080 2.12039 R10 2.81674 -0.00004 0.00000 0.00263 0.00209 2.81882 R11 2.12829 0.00000 0.00000 -0.00092 -0.00092 2.12737 R12 2.12061 0.00003 0.00000 0.00160 0.00184 2.12245 R13 2.63284 -0.00023 0.00000 -0.00089 -0.00079 2.63206 R14 2.08336 -0.00006 0.00000 -0.00015 -0.00015 2.08321 R15 4.07846 0.00045 0.00000 -0.01388 -0.01421 4.06425 R16 2.07996 -0.00002 0.00000 -0.00012 -0.00012 2.07983 R17 4.24499 -0.00016 0.00000 -0.05776 -0.05718 4.18780 R18 2.81427 -0.00019 0.00000 -0.00255 -0.00257 2.81170 R19 2.66389 -0.00064 0.00000 -0.00376 -0.00373 2.66017 R20 2.30699 -0.00065 0.00000 -0.00406 -0.00406 2.30292 R21 2.66084 -0.00009 0.00000 0.00347 0.00306 2.66390 R22 2.06474 0.00002 0.00000 0.00060 0.00060 2.06534 R23 2.81397 0.00034 0.00000 0.00357 0.00356 2.81753 R24 2.06577 -0.00005 0.00000 -0.00034 -0.00047 2.06530 R25 2.66210 0.00026 0.00000 -0.00060 -0.00056 2.66154 R26 2.30581 0.00094 0.00000 0.00260 0.00260 2.30840 A1 2.06346 -0.00005 0.00000 -0.00071 -0.00095 2.06251 A2 2.10735 0.00004 0.00000 0.00029 0.00040 2.10776 A3 2.09942 0.00001 0.00000 0.00053 0.00065 2.10007 A4 2.09544 -0.00004 0.00000 -0.00848 -0.00867 2.08677 A5 2.09534 0.00006 0.00000 -0.00146 -0.00146 2.09388 A6 1.68172 0.00007 0.00000 0.00615 0.00656 1.68828 A7 2.02920 -0.00004 0.00000 0.00424 0.00440 2.03360 A8 1.65561 -0.00004 0.00000 0.00557 0.00477 1.66038 A9 1.70737 0.00004 0.00000 0.00328 0.00344 1.71081 A10 1.98304 -0.00003 0.00000 -0.00223 -0.00339 1.97965 A11 1.87504 0.00002 0.00000 -0.00268 -0.00212 1.87292 A12 1.92051 0.00003 0.00000 0.00569 0.00585 1.92635 A13 1.90287 0.00001 0.00000 0.00211 0.00230 1.90517 A14 1.91970 0.00000 0.00000 -0.00203 -0.00153 1.91817 A15 1.85790 -0.00002 0.00000 -0.00083 -0.00100 1.85690 A16 1.98169 -0.00002 0.00000 0.00162 0.00094 1.98263 A17 1.90370 0.00001 0.00000 0.00122 0.00121 1.90491 A18 1.91985 0.00001 0.00000 -0.00598 -0.00507 1.91478 A19 1.87504 -0.00003 0.00000 0.00184 0.00226 1.87730 A20 1.92245 0.00002 0.00000 -0.00056 -0.00128 1.92118 A21 1.85627 0.00002 0.00000 0.00216 0.00225 1.85853 A22 2.09077 0.00008 0.00000 0.00754 0.00752 2.09829 A23 2.02947 0.00001 0.00000 -0.00437 -0.00437 2.02510 A24 1.65779 -0.00006 0.00000 -0.00232 -0.00326 1.65454 A25 2.09385 -0.00008 0.00000 -0.00159 -0.00148 2.09236 A26 1.69007 0.00006 0.00000 -0.00237 -0.00201 1.68806 A27 1.71199 -0.00003 0.00000 0.00081 0.00112 1.71311 A28 2.06351 0.00007 0.00000 -0.00005 -0.00044 2.06307 A29 2.09919 -0.00001 0.00000 0.00140 0.00159 2.10078 A30 2.10732 -0.00005 0.00000 -0.00144 -0.00124 2.10607 A31 1.73890 0.00003 0.00000 0.02977 0.02808 1.76698 A32 1.90284 0.00015 0.00000 -0.00001 -0.00011 1.90273 A33 2.35104 0.00019 0.00000 0.00883 0.00887 2.35991 A34 2.02929 -0.00034 0.00000 -0.00886 -0.00882 2.02048 A35 1.75056 -0.00004 0.00000 -0.02387 -0.02326 1.72731 A36 1.87266 0.00000 0.00000 0.00972 0.00887 1.88152 A37 1.53978 -0.00002 0.00000 0.01064 0.01068 1.55045 A38 1.86671 0.00016 0.00000 0.00357 0.00369 1.87040 A39 2.10797 -0.00023 0.00000 -0.00530 -0.00531 2.10265 A40 2.20193 0.00009 0.00000 0.00180 0.00176 2.20369 A41 1.88240 -0.00004 0.00000 -0.00958 -0.00997 1.87243 A42 1.73232 0.00022 0.00000 0.02832 0.02878 1.76109 A43 1.56034 -0.00015 0.00000 -0.01423 -0.01438 1.54596 A44 1.86878 -0.00025 0.00000 -0.00615 -0.00613 1.86265 A45 2.19990 0.00006 0.00000 0.00553 0.00513 2.20503 A46 2.09998 0.00020 0.00000 0.00023 0.00073 2.10071 A47 1.90218 -0.00008 0.00000 0.00245 0.00239 1.90456 A48 2.35274 -0.00006 0.00000 -0.00268 -0.00265 2.35009 A49 2.02825 0.00014 0.00000 0.00021 0.00025 2.02849 A50 1.88422 0.00001 0.00000 0.00023 0.00018 1.88440 A51 1.82071 0.00016 0.00000 -0.02394 -0.02614 1.79457 D1 0.58231 0.00000 0.00000 0.01294 0.01260 0.59491 D2 -2.94755 -0.00008 0.00000 -0.00288 -0.00285 -2.95040 D3 -1.15215 0.00002 0.00000 0.00445 0.00492 -1.14723 D4 -2.73100 0.00003 0.00000 0.01372 0.01332 -2.71768 D5 0.02233 -0.00005 0.00000 -0.00210 -0.00213 0.02020 D6 1.81772 0.00005 0.00000 0.00523 0.00564 1.82336 D7 -0.00014 -0.00002 0.00000 0.01533 0.01528 0.01513 D8 2.96909 0.00001 0.00000 0.01457 0.01450 2.98360 D9 -2.97083 -0.00005 0.00000 0.01458 0.01459 -2.95624 D10 -0.00159 -0.00002 0.00000 0.01382 0.01381 0.01222 D11 -0.54833 0.00002 0.00000 -0.06282 -0.06259 -0.61093 D12 1.55794 0.00001 0.00000 -0.06342 -0.06328 1.49466 D13 -2.70947 0.00002 0.00000 -0.06291 -0.06260 -2.77207 D14 2.96733 0.00007 0.00000 -0.04649 -0.04653 2.92081 D15 -1.20958 0.00007 0.00000 -0.04708 -0.04721 -1.25680 D16 0.80619 0.00007 0.00000 -0.04657 -0.04653 0.75967 D17 1.20097 0.00006 0.00000 -0.05387 -0.05376 1.14721 D18 -2.97595 0.00006 0.00000 -0.05447 -0.05444 -3.03039 D19 -0.96017 0.00006 0.00000 -0.05396 -0.05376 -1.01393 D20 -0.92669 -0.00026 0.00000 -0.04671 -0.04685 -0.97354 D21 1.01990 -0.00011 0.00000 -0.04941 -0.04955 0.97034 D22 -3.03814 -0.00002 0.00000 -0.04163 -0.04174 -3.07988 D23 -3.03883 -0.00022 0.00000 -0.04010 -0.04000 -3.07884 D24 -1.09225 -0.00006 0.00000 -0.04280 -0.04270 -1.13495 D25 1.13290 0.00002 0.00000 -0.03502 -0.03488 1.09801 D26 1.19560 -0.00018 0.00000 -0.04609 -0.04606 1.14953 D27 -3.14100 -0.00002 0.00000 -0.04879 -0.04876 3.09342 D28 -0.91586 0.00007 0.00000 -0.04101 -0.04094 -0.95680 D29 -0.01619 0.00003 0.00000 0.07974 0.07975 0.06356 D30 2.07405 -0.00002 0.00000 0.08397 0.08409 2.15814 D31 -2.17946 0.00001 0.00000 0.08390 0.08463 -2.09483 D32 -2.10673 0.00003 0.00000 0.08310 0.08303 -2.02371 D33 -0.01649 -0.00002 0.00000 0.08733 0.08737 0.07088 D34 2.01319 0.00001 0.00000 0.08726 0.08791 2.10109 D35 2.14539 0.00004 0.00000 0.08403 0.08377 2.22916 D36 -2.04756 0.00000 0.00000 0.08826 0.08811 -1.95944 D37 -0.01788 0.00003 0.00000 0.08819 0.08865 0.07077 D38 0.57333 0.00001 0.00000 -0.05631 -0.05655 0.51678 D39 -2.95892 0.00002 0.00000 -0.05251 -0.05246 -3.01138 D40 -1.18615 -0.00005 0.00000 -0.05364 -0.05370 -1.23985 D41 -1.53314 0.00003 0.00000 -0.06012 -0.06024 -1.59338 D42 1.21779 0.00005 0.00000 -0.05633 -0.05615 1.16164 D43 2.99057 -0.00002 0.00000 -0.05745 -0.05740 2.93317 D44 2.73518 0.00002 0.00000 -0.06341 -0.06350 2.67168 D45 -0.79707 0.00003 0.00000 -0.05962 -0.05941 -0.85648 D46 0.97570 -0.00004 0.00000 -0.06074 -0.06066 0.91505 D47 1.59436 -0.00004 0.00000 0.07045 0.07036 1.66472 D48 -0.60293 -0.00003 0.00000 0.07306 0.07367 -0.52925 D49 -2.62959 -0.00001 0.00000 0.06998 0.07041 -2.55918 D50 -0.59027 -0.00001 0.00000 0.00596 0.00632 -0.58395 D51 2.72451 -0.00005 0.00000 0.00643 0.00681 2.73132 D52 2.95645 -0.00005 0.00000 0.00254 0.00261 2.95906 D53 -0.01195 -0.00008 0.00000 0.00300 0.00310 -0.00885 D54 1.15079 -0.00002 0.00000 0.00347 0.00292 1.15372 D55 -1.81761 -0.00006 0.00000 0.00393 0.00341 -1.81420 D56 1.11921 0.00004 0.00000 -0.04254 -0.04240 1.07681 D57 3.06364 -0.00015 0.00000 -0.04053 -0.04046 3.02318 D58 -1.11379 0.00004 0.00000 -0.04052 -0.04010 -1.15388 D59 -0.98998 -0.00004 0.00000 -0.04939 -0.04912 -1.03910 D60 0.95444 -0.00024 0.00000 -0.04739 -0.04718 0.90727 D61 3.06021 -0.00004 0.00000 -0.04737 -0.04681 3.01339 D62 -3.11372 0.00003 0.00000 -0.04735 -0.04735 3.12212 D63 -1.16929 -0.00016 0.00000 -0.04535 -0.04541 -1.21470 D64 0.93647 0.00003 0.00000 -0.04534 -0.04505 0.89142 D65 -0.32457 -0.00009 0.00000 -0.10818 -0.10839 -0.43296 D66 1.94599 0.00014 0.00000 -0.00030 -0.00085 1.94515 D67 -0.00521 0.00011 0.00000 -0.00249 -0.00237 -0.00758 D68 -2.69479 0.00004 0.00000 -0.00345 -0.00344 -2.69823 D69 -1.20164 -0.00004 0.00000 -0.00836 -0.00884 -1.21048 D70 3.13034 -0.00008 0.00000 -0.01055 -0.01036 3.11998 D71 0.44076 -0.00014 0.00000 -0.01151 -0.01143 0.42933 D72 0.00939 -0.00010 0.00000 -0.00551 -0.00565 0.00374 D73 -3.12741 0.00005 0.00000 0.00081 0.00054 -3.12687 D74 -0.01654 0.00003 0.00000 0.05578 0.05566 0.03912 D75 -1.86662 -0.00009 0.00000 0.03037 0.02992 -1.83670 D76 1.77690 -0.00017 0.00000 0.03171 0.03088 1.80778 D77 1.84922 0.00005 0.00000 0.03441 0.03465 1.88387 D78 -0.00087 -0.00007 0.00000 0.00900 0.00892 0.00805 D79 -2.64053 -0.00015 0.00000 0.01035 0.00987 -2.63065 D80 -1.77579 0.00001 0.00000 0.03310 0.03349 -1.74230 D81 2.65731 -0.00011 0.00000 0.00769 0.00775 2.66506 D82 0.01765 -0.00019 0.00000 0.00903 0.00871 0.02636 D83 -1.94851 0.00005 0.00000 -0.01171 -0.01141 -1.95992 D84 1.20042 0.00007 0.00000 -0.00921 -0.00899 1.19142 D85 0.00667 0.00002 0.00000 -0.01273 -0.01273 -0.00605 D86 -3.12758 0.00004 0.00000 -0.01023 -0.01031 -3.13789 D87 2.68077 0.00005 0.00000 -0.01200 -0.01193 2.66884 D88 -0.45349 0.00007 0.00000 -0.00950 -0.00951 -0.46300 D89 -1.28879 0.00016 0.00000 0.07755 0.07738 -1.21141 D90 2.41471 0.00020 0.00000 0.08036 0.07992 2.49463 D91 -0.00993 0.00005 0.00000 0.01111 0.01123 0.00130 D92 3.12586 0.00003 0.00000 0.00912 0.00930 3.13516 Item Value Threshold Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.147939 0.001800 NO RMS Displacement 0.040176 0.001200 NO Predicted change in Energy=-5.629829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.581915 1.141407 0.457027 2 6 0 -0.280104 1.134575 -0.039860 3 6 0 0.632620 2.270032 0.273916 4 6 0 -0.077516 3.614579 0.348569 5 6 0 -1.556375 3.519018 0.178611 6 6 0 -2.235245 2.370362 0.578220 7 1 0 0.119402 4.080755 1.354170 8 1 0 0.354136 4.313934 -0.416970 9 1 0 1.112088 2.049495 1.268944 10 1 0 1.466402 2.319501 -0.475336 11 1 0 0.197999 0.181381 -0.318065 12 1 0 -2.136994 0.201051 0.594455 13 1 0 -3.307514 2.408643 0.823365 14 1 0 -2.096908 4.476390 0.097843 15 6 0 -1.762918 0.781404 -2.407555 16 6 0 -0.767282 1.823856 -2.039017 17 6 0 -1.466202 3.041928 -1.916575 18 6 0 -2.899447 2.744508 -2.200028 19 8 0 -3.037168 1.373630 -2.492248 20 8 0 -1.715900 -0.411532 -2.652118 21 8 0 -3.923112 3.409993 -2.237909 22 1 0 0.284601 1.706685 -2.311620 23 1 0 -1.062835 4.041183 -2.098888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393433 0.000000 3 C 2.492286 1.490230 0.000000 4 C 2.896819 2.518401 1.522391 0.000000 5 C 2.393993 2.713331 2.522052 1.491657 0.000000 6 C 1.397089 2.394112 2.885709 2.501322 1.392825 7 H 3.512707 3.283733 2.170037 1.125757 2.122667 8 H 3.817996 3.263862 2.175411 1.123152 2.153291 9 H 2.956600 2.118548 1.126324 2.170653 3.235586 10 H 3.398448 2.154988 1.122060 2.177092 3.317178 11 H 2.165759 1.102070 2.214001 3.508156 3.803201 12 H 1.100577 2.172985 3.471915 3.994257 3.393958 13 H 2.172046 3.396118 3.980674 3.480316 2.171435 14 H 3.393574 3.806240 3.514162 2.209870 1.102388 15 C 2.892784 2.815927 3.891645 4.296939 3.771663 16 C 2.712859 2.170041 2.740157 3.063174 2.900710 17 C 3.042920 2.926924 3.130356 2.717951 2.150709 18 C 3.371315 3.757548 4.338321 3.900727 2.839301 19 O 3.296956 3.697669 4.682152 4.674574 3.732148 20 O 3.477982 3.357953 4.611725 5.281856 4.846411 21 O 4.229701 4.824982 5.325737 4.639002 3.384214 22 H 3.386567 2.409792 2.668984 3.293599 3.588174 23 H 3.900109 3.647003 3.412000 2.672619 2.388146 6 7 8 9 10 6 C 0.000000 7 H 3.011960 0.000000 8 H 3.387148 1.801780 0.000000 9 H 3.432884 2.262456 2.923094 0.000000 10 H 3.848995 2.874633 2.284361 1.800265 0.000000 11 H 3.393471 4.243544 4.136684 2.616105 2.491012 12 H 2.171596 4.551988 4.913707 3.798449 4.314714 13 H 1.100601 3.849866 4.310017 4.456502 4.948217 14 H 2.164544 2.578160 2.509789 4.190340 4.204507 15 C 3.415074 5.345972 4.574179 4.836358 4.065431 16 C 3.050166 4.170554 3.176335 3.811240 2.771301 17 C 2.695632 3.780354 2.679635 4.216637 3.346526 18 C 2.880939 4.850910 4.028424 5.348759 4.713368 19 O 3.326309 5.664574 4.945009 5.640894 5.024416 20 O 4.294618 6.292799 5.622363 5.424841 4.724826 21 O 3.443880 5.449300 4.735798 6.285079 5.774314 22 H 3.891178 4.370528 3.223706 3.690893 2.268069 23 H 3.366466 3.650050 2.216089 4.476539 3.463691 11 12 13 14 15 11 H 0.000000 12 H 2.507045 0.000000 13 H 4.307225 2.509180 0.000000 14 H 4.887400 4.304272 2.503503 0.000000 15 C 2.927660 3.080391 3.933514 4.476772 0.000000 16 C 2.567327 3.383014 3.871432 3.656503 1.487890 17 C 3.675259 3.850432 3.361362 2.552127 2.332182 18 C 4.439096 3.854821 3.069239 2.987256 2.277837 19 O 4.076130 3.422425 3.483911 4.149673 1.407700 20 O 3.076095 3.330588 4.750327 5.621320 1.218655 21 O 5.576136 4.637867 3.279186 3.150868 3.406567 22 H 2.511636 4.071405 4.819146 4.375884 2.248930 23 H 4.433859 4.811915 4.030302 2.466646 3.348365 16 17 18 19 20 16 C 0.000000 17 C 1.409674 0.000000 18 C 2.328015 1.490972 0.000000 19 O 2.358072 2.362743 1.408426 0.000000 20 O 2.504542 3.539741 3.400847 2.226682 0.000000 21 O 3.537606 2.505022 1.221554 2.235253 4.432540 22 H 1.092932 2.237017 3.350775 3.343308 2.933393 23 H 2.237739 1.092910 2.250498 3.341939 4.534229 21 22 23 21 O 0.000000 22 H 4.539994 0.000000 23 H 2.932390 2.703834 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832424 -0.655450 1.451470 2 6 0 1.292981 -1.347282 0.333028 3 6 0 2.413136 -0.782290 -0.471224 4 6 0 2.393948 0.737862 -0.551499 5 6 0 1.310561 1.365001 0.259679 6 6 0 0.850521 0.741093 1.416859 7 1 0 3.375927 1.139837 -0.175383 8 1 0 2.307767 1.059455 -1.624169 9 1 0 3.374248 -1.114775 0.012846 10 1 0 2.411301 -1.219425 -1.504630 11 1 0 1.127594 -2.433787 0.251092 12 1 0 0.318979 -1.184453 2.268660 13 1 0 0.361534 1.323733 2.212312 14 1 0 1.177975 2.451899 0.131881 15 6 0 -1.454872 -1.148681 -0.249470 16 6 0 -0.268699 -0.699774 -1.027475 17 6 0 -0.281520 0.709841 -1.029351 18 6 0 -1.474548 1.129049 -0.239449 19 8 0 -2.155459 -0.018240 0.211941 20 8 0 -1.935005 -2.228043 0.049812 21 8 0 -1.962604 2.204350 0.073163 22 1 0 0.165538 -1.343324 -1.796749 23 1 0 0.120093 1.360093 -1.810588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2599622 0.8586402 0.6516549 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 468.7598598651 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.008290 -0.000112 -0.001575 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513796736999E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182741 0.000060272 -0.000168416 2 6 -0.000290897 0.000234308 -0.000374546 3 6 0.000029419 -0.000278991 -0.000170587 4 6 -0.000268052 0.000290858 0.000100792 5 6 0.000961455 0.001144482 -0.000340343 6 6 -0.000163776 -0.001039132 0.000175900 7 1 0.000030043 -0.000055669 0.000047536 8 1 -0.000356937 0.000170733 0.000408170 9 1 0.000033728 0.000051306 0.000023765 10 1 -0.000192226 -0.000237271 -0.000354924 11 1 0.000175973 0.000050358 -0.000110780 12 1 0.000045203 -0.000030822 0.000142473 13 1 -0.000037285 -0.000034566 0.000119804 14 1 -0.000129236 0.000125746 0.000015475 15 6 -0.000008082 0.003296297 0.000058453 16 6 0.001083774 -0.000120827 0.000857371 17 6 -0.000557274 -0.001825075 0.000052378 18 6 -0.001785204 0.001709480 -0.000343270 19 8 -0.001779305 0.002172476 0.000603712 20 8 0.001538179 -0.004867320 -0.000605881 21 8 0.001760960 -0.001094476 -0.000037913 22 1 -0.000104102 0.000318017 0.000228405 23 1 0.000196382 -0.000040182 -0.000327574 ------------------------------------------------------------------- Cartesian Forces: Max 0.004867320 RMS 0.000983409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004945537 RMS 0.000518240 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 21 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07285 0.00105 0.00448 0.00991 0.01164 Eigenvalues --- 0.01185 0.01310 0.01758 0.02241 0.02535 Eigenvalues --- 0.02844 0.02989 0.03404 0.03715 0.03808 Eigenvalues --- 0.04070 0.04209 0.04376 0.04537 0.04919 Eigenvalues --- 0.05149 0.05619 0.06076 0.06358 0.07094 Eigenvalues --- 0.09028 0.09177 0.09840 0.10239 0.11216 Eigenvalues --- 0.11352 0.11927 0.13092 0.14464 0.15490 Eigenvalues --- 0.16194 0.18312 0.19731 0.20437 0.28326 Eigenvalues --- 0.29231 0.32456 0.34375 0.36687 0.38609 Eigenvalues --- 0.39202 0.39399 0.39895 0.40089 0.40708 Eigenvalues --- 0.40985 0.41309 0.43587 0.44140 0.46691 Eigenvalues --- 0.49304 0.51115 0.53133 0.58397 0.67133 Eigenvalues --- 0.72835 0.83851 1.093401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 D68 R17 1 0.61355 0.38398 0.18668 -0.17208 0.16397 D1 D71 D4 D80 D11 1 -0.14351 -0.13691 -0.13632 0.13453 0.12484 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01895 -0.10594 -0.00075 -0.07285 2 R2 -0.02344 0.08726 -0.00037 0.00105 3 R3 0.00406 0.00241 -0.00011 0.00448 4 R4 0.05461 -0.01537 0.00021 0.00991 5 R5 0.00589 0.00071 0.00001 0.01164 6 R6 -0.02319 0.61355 -0.00009 0.01185 7 R7 0.07078 0.00039 -0.00013 0.01310 8 R8 0.00924 0.00436 0.00004 0.01758 9 R9 0.00906 0.00012 -0.00017 0.02241 10 R10 0.02611 -0.02280 -0.00003 0.02535 11 R11 0.00916 0.00748 0.00033 0.02844 12 R12 -0.01401 -0.01216 -0.00009 0.02989 13 R13 0.01840 -0.10208 -0.00001 0.03404 14 R14 0.00592 -0.00217 -0.00010 0.03715 15 R15 0.06898 0.38398 -0.00008 0.03808 16 R16 0.00407 0.00439 0.00019 0.04070 17 R17 0.44804 0.16397 0.00000 0.04209 18 R18 0.03285 0.00823 -0.00030 0.04376 19 R19 0.03202 0.00413 0.00003 0.04537 20 R20 -0.07902 -0.00677 -0.00042 0.04919 21 R21 -0.03977 -0.09440 0.00026 0.05149 22 R22 0.00496 -0.00795 0.00028 0.05619 23 R23 0.02020 0.00165 0.00029 0.06076 24 R24 0.01411 -0.01580 0.00014 0.06358 25 R25 0.01734 0.00983 -0.00013 0.07094 26 R26 -0.08814 0.10844 -0.00012 0.09028 27 A1 -0.01008 0.01246 -0.00016 0.09177 28 A2 0.00128 0.02374 -0.00011 0.09840 29 A3 0.00630 -0.03458 -0.00056 0.10239 30 A4 -0.03734 0.04241 0.00016 0.11216 31 A5 -0.00933 0.01432 0.00009 0.11352 32 A6 0.06430 -0.09006 -0.00105 0.11927 33 A7 0.00137 -0.00535 -0.00031 0.13092 34 A8 0.07013 -0.05741 -0.00006 0.14464 35 A9 -0.01980 0.01809 0.00051 0.15490 36 A10 -0.03677 0.01487 -0.00043 0.16194 37 A11 0.00639 -0.02267 0.00016 0.18312 38 A12 0.01149 0.01067 0.00071 0.19731 39 A13 0.00749 -0.01576 0.00096 0.20437 40 A14 0.01658 0.00590 0.00019 0.28326 41 A15 -0.00351 0.00533 -0.00171 0.29231 42 A16 -0.02387 0.01422 0.00161 0.32456 43 A17 0.00741 -0.02306 -0.00010 0.34375 44 A18 0.03239 0.01713 -0.00104 0.36687 45 A19 0.00600 -0.01755 0.00053 0.38609 46 A20 -0.01681 0.02264 -0.00002 0.39202 47 A21 -0.00442 -0.01676 -0.00032 0.39399 48 A22 -0.03041 0.03333 0.00000 0.39895 49 A23 -0.00854 -0.00873 0.00000 0.40089 50 A24 0.07330 -0.02686 0.00077 0.40708 51 A25 -0.00704 0.01796 -0.00062 0.40985 52 A26 0.06018 -0.02345 0.00011 0.41309 53 A27 -0.01623 -0.05966 0.00037 0.43587 54 A28 -0.01056 0.01817 -0.00053 0.44140 55 A29 0.00615 -0.03962 -0.00050 0.46691 56 A30 0.00247 0.02203 -0.00058 0.49304 57 A31 -0.00127 0.03984 -0.00049 0.51115 58 A32 -0.04214 -0.00918 -0.00081 0.53133 59 A33 0.04096 0.00708 0.00028 0.58397 60 A34 0.00127 0.00246 -0.00009 0.67133 61 A35 0.09836 -0.02313 0.00087 0.72835 62 A36 0.02827 -0.01223 -0.00186 0.83851 63 A37 0.04044 -0.12356 0.00512 1.09340 64 A38 0.02140 0.01418 0.000001000.00000 65 A39 -0.09281 0.03304 0.000001000.00000 66 A40 -0.01256 0.03530 0.000001000.00000 67 A41 -0.03549 -0.02524 0.000001000.00000 68 A42 0.13364 -0.04337 0.000001000.00000 69 A43 0.10414 -0.02849 0.000001000.00000 70 A44 0.02122 0.01686 0.000001000.00000 71 A45 -0.04793 0.05062 0.000001000.00000 72 A46 -0.07828 -0.02038 0.000001000.00000 73 A47 -0.03260 -0.00963 0.000001000.00000 74 A48 0.03049 -0.00845 0.000001000.00000 75 A49 0.00204 0.01801 0.000001000.00000 76 A50 0.03224 -0.01225 0.000001000.00000 77 A51 -0.07454 -0.00389 0.000001000.00000 78 D1 0.14704 -0.14351 0.000001000.00000 79 D2 0.02072 -0.00110 0.000001000.00000 80 D3 0.03479 -0.03190 0.000001000.00000 81 D4 0.13114 -0.13632 0.000001000.00000 82 D5 0.00483 0.00609 0.000001000.00000 83 D6 0.01890 -0.02471 0.000001000.00000 84 D7 -0.00401 0.02183 0.000001000.00000 85 D8 -0.01633 0.02794 0.000001000.00000 86 D9 0.01232 0.00876 0.000001000.00000 87 D10 0.00000 0.01487 0.000001000.00000 88 D11 -0.13155 0.12484 0.000001000.00000 89 D12 -0.14052 0.09869 0.000001000.00000 90 D13 -0.13511 0.09790 0.000001000.00000 91 D14 -0.00746 -0.01674 0.000001000.00000 92 D15 -0.01643 -0.04289 0.000001000.00000 93 D16 -0.01102 -0.04369 0.000001000.00000 94 D17 -0.02228 -0.00592 0.000001000.00000 95 D18 -0.03125 -0.03207 0.000001000.00000 96 D19 -0.02584 -0.03286 0.000001000.00000 97 D20 -0.09483 0.03037 0.000001000.00000 98 D21 -0.02315 0.03282 0.000001000.00000 99 D22 -0.01447 0.01964 0.000001000.00000 100 D23 -0.08123 0.01365 0.000001000.00000 101 D24 -0.00954 0.01609 0.000001000.00000 102 D25 -0.00086 0.00291 0.000001000.00000 103 D26 -0.09363 0.02781 0.000001000.00000 104 D27 -0.02195 0.03026 0.000001000.00000 105 D28 -0.01327 0.01707 0.000001000.00000 106 D29 -0.00259 0.00217 0.000001000.00000 107 D30 -0.00532 -0.02712 0.000001000.00000 108 D31 0.01189 -0.05079 0.000001000.00000 109 D32 0.00784 0.03224 0.000001000.00000 110 D33 0.00511 0.00296 0.000001000.00000 111 D34 0.02232 -0.02072 0.000001000.00000 112 D35 -0.00163 0.03155 0.000001000.00000 113 D36 -0.00437 0.00226 0.000001000.00000 114 D37 0.01284 -0.02141 0.000001000.00000 115 D38 0.13480 -0.12104 0.000001000.00000 116 D39 0.00761 -0.00091 0.000001000.00000 117 D40 0.02550 -0.08368 0.000001000.00000 118 D41 0.13631 -0.08869 0.000001000.00000 119 D42 0.00913 0.03144 0.000001000.00000 120 D43 0.02701 -0.05132 0.000001000.00000 121 D44 0.14706 -0.07092 0.000001000.00000 122 D45 0.01987 0.04921 0.000001000.00000 123 D46 0.03776 -0.03355 0.000001000.00000 124 D47 -0.07132 0.03203 0.000001000.00000 125 D48 -0.05195 -0.01419 0.000001000.00000 126 D49 -0.04800 0.00426 0.000001000.00000 127 D50 -0.14541 0.11394 0.000001000.00000 128 D51 -0.13342 0.11418 0.000001000.00000 129 D52 -0.01272 -0.00513 0.000001000.00000 130 D53 -0.00074 -0.00489 0.000001000.00000 131 D54 -0.02896 0.07526 0.000001000.00000 132 D55 -0.01698 0.07549 0.000001000.00000 133 D56 0.00206 0.02681 0.000001000.00000 134 D57 0.06850 0.01920 0.000001000.00000 135 D58 0.02170 -0.01129 0.000001000.00000 136 D59 0.00907 0.00181 0.000001000.00000 137 D60 0.07551 -0.00580 0.000001000.00000 138 D61 0.02871 -0.03629 0.000001000.00000 139 D62 0.00555 0.00236 0.000001000.00000 140 D63 0.07199 -0.00525 0.000001000.00000 141 D64 0.02519 -0.03574 0.000001000.00000 142 D65 0.16078 -0.05771 0.000001000.00000 143 D66 0.10579 -0.01930 0.000001000.00000 144 D67 0.02979 -0.00101 0.000001000.00000 145 D68 0.19403 -0.17208 0.000001000.00000 146 D69 0.11471 0.01587 0.000001000.00000 147 D70 0.03870 0.03416 0.000001000.00000 148 D71 0.20295 -0.13691 0.000001000.00000 149 D72 -0.04064 -0.00279 0.000001000.00000 150 D73 -0.04807 -0.03037 0.000001000.00000 151 D74 0.00603 -0.02290 0.000001000.00000 152 D75 -0.13869 0.02925 0.000001000.00000 153 D76 0.09295 -0.05765 0.000001000.00000 154 D77 0.13758 -0.04806 0.000001000.00000 155 D78 -0.00714 0.00409 0.000001000.00000 156 D79 0.22451 -0.08281 0.000001000.00000 157 D80 -0.06489 0.13453 0.000001000.00000 158 D81 -0.20961 0.18668 0.000001000.00000 159 D82 0.02204 0.09979 0.000001000.00000 160 D83 -0.03914 0.03363 0.000001000.00000 161 D84 -0.03017 0.04338 0.000001000.00000 162 D85 -0.01735 -0.00586 0.000001000.00000 163 D86 -0.00838 0.00388 0.000001000.00000 164 D87 -0.22419 0.09850 0.000001000.00000 165 D88 -0.21522 0.10825 0.000001000.00000 166 D89 -0.14387 0.02448 0.000001000.00000 167 D90 0.08970 -0.08631 0.000001000.00000 168 D91 0.03594 0.00515 0.000001000.00000 169 D92 0.02905 -0.00271 0.000001000.00000 RFO step: Lambda0=7.661423238D-06 Lambda=-2.15422954D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02443437 RMS(Int)= 0.00045414 Iteration 2 RMS(Cart)= 0.00054167 RMS(Int)= 0.00014647 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00014647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63321 0.00005 0.00000 -0.00174 -0.00165 2.63155 R2 2.64012 -0.00009 0.00000 0.00060 0.00074 2.64085 R3 2.07979 0.00002 0.00000 0.00015 0.00015 2.07994 R4 2.81613 -0.00030 0.00000 0.00027 0.00028 2.81641 R5 2.08261 0.00006 0.00000 0.00038 0.00038 2.08300 R6 4.10078 -0.00068 0.00000 -0.00009 -0.00018 4.10060 R7 2.87690 0.00020 0.00000 0.00072 0.00074 2.87764 R8 2.12844 0.00003 0.00000 -0.00022 -0.00022 2.12823 R9 2.12039 0.00008 0.00000 0.00059 0.00059 2.12098 R10 2.81882 -0.00039 0.00000 -0.00182 -0.00202 2.81680 R11 2.12737 0.00002 0.00000 0.00073 0.00073 2.12811 R12 2.12245 -0.00024 0.00000 -0.00164 -0.00156 2.12089 R13 2.63206 0.00105 0.00000 0.00062 0.00066 2.63272 R14 2.08321 0.00017 0.00000 0.00009 0.00009 2.08330 R15 4.06425 0.00013 0.00000 0.01120 0.01112 4.07537 R16 2.07983 0.00006 0.00000 0.00011 0.00011 2.07994 R17 4.18780 -0.00002 0.00000 0.04100 0.04120 4.22901 R18 2.81170 0.00013 0.00000 0.00168 0.00168 2.81338 R19 2.66017 0.00237 0.00000 0.00316 0.00317 2.66334 R20 2.30292 0.00495 0.00000 0.00391 0.00391 2.30684 R21 2.66390 -0.00014 0.00000 -0.00246 -0.00263 2.66127 R22 2.06534 -0.00019 0.00000 -0.00040 -0.00040 2.06494 R23 2.81753 -0.00021 0.00000 -0.00246 -0.00247 2.81506 R24 2.06530 0.00012 0.00000 0.00035 0.00030 2.06560 R25 2.66154 -0.00048 0.00000 0.00066 0.00068 2.66222 R26 2.30840 -0.00207 0.00000 -0.00161 -0.00161 2.30680 A1 2.06251 -0.00006 0.00000 0.00079 0.00069 2.06320 A2 2.10776 0.00002 0.00000 -0.00028 -0.00023 2.10753 A3 2.10007 0.00005 0.00000 -0.00039 -0.00034 2.09973 A4 2.08677 0.00010 0.00000 0.00564 0.00554 2.09231 A5 2.09388 0.00005 0.00000 0.00073 0.00075 2.09463 A6 1.68828 0.00016 0.00000 -0.00315 -0.00296 1.68532 A7 2.03360 -0.00014 0.00000 -0.00373 -0.00364 2.02996 A8 1.66038 -0.00016 0.00000 -0.00399 -0.00430 1.65608 A9 1.71081 -0.00002 0.00000 0.00046 0.00049 1.71131 A10 1.97965 0.00018 0.00000 0.00267 0.00220 1.98185 A11 1.87292 -0.00004 0.00000 0.00131 0.00153 1.87445 A12 1.92635 -0.00027 0.00000 -0.00420 -0.00414 1.92222 A13 1.90517 -0.00007 0.00000 -0.00142 -0.00135 1.90381 A14 1.91817 0.00008 0.00000 0.00053 0.00074 1.91891 A15 1.85690 0.00011 0.00000 0.00106 0.00099 1.85789 A16 1.98263 -0.00009 0.00000 0.00011 -0.00020 1.98243 A17 1.90491 0.00008 0.00000 -0.00117 -0.00120 1.90372 A18 1.91478 0.00001 0.00000 0.00301 0.00341 1.91819 A19 1.87730 0.00007 0.00000 -0.00179 -0.00158 1.87572 A20 1.92118 -0.00002 0.00000 0.00126 0.00096 1.92214 A21 1.85853 -0.00004 0.00000 -0.00167 -0.00166 1.85687 A22 2.09829 -0.00006 0.00000 -0.00463 -0.00465 2.09364 A23 2.02510 -0.00006 0.00000 0.00280 0.00282 2.02791 A24 1.65454 0.00002 0.00000 0.00364 0.00328 1.65781 A25 2.09236 0.00012 0.00000 0.00121 0.00125 2.09361 A26 1.68806 -0.00013 0.00000 -0.00026 -0.00011 1.68795 A27 1.71311 0.00011 0.00000 -0.00182 -0.00170 1.71140 A28 2.06307 -0.00006 0.00000 0.00054 0.00039 2.06346 A29 2.10078 -0.00003 0.00000 -0.00097 -0.00090 2.09988 A30 2.10607 0.00009 0.00000 0.00082 0.00089 2.10697 A31 1.76698 0.00011 0.00000 -0.01888 -0.01951 1.74747 A32 1.90273 -0.00054 0.00000 -0.00016 -0.00021 1.90252 A33 2.35991 -0.00133 0.00000 -0.00825 -0.00823 2.35168 A34 2.02048 0.00187 0.00000 0.00847 0.00849 2.02897 A35 1.72731 -0.00011 0.00000 0.01287 0.01308 1.74039 A36 1.88152 0.00026 0.00000 -0.00449 -0.00477 1.87675 A37 1.55045 -0.00007 0.00000 -0.00507 -0.00506 1.54539 A38 1.87040 -0.00005 0.00000 -0.00237 -0.00233 1.86807 A39 2.10265 0.00014 0.00000 0.00321 0.00320 2.10586 A40 2.20369 -0.00012 0.00000 -0.00151 -0.00152 2.20217 A41 1.87243 -0.00015 0.00000 0.00598 0.00588 1.87831 A42 1.76109 -0.00002 0.00000 -0.01563 -0.01548 1.74561 A43 1.54596 0.00005 0.00000 0.00579 0.00572 1.55168 A44 1.86265 0.00066 0.00000 0.00450 0.00451 1.86715 A45 2.20503 -0.00018 0.00000 -0.00255 -0.00271 2.20231 A46 2.10071 -0.00046 0.00000 -0.00104 -0.00086 2.09985 A47 1.90456 -0.00005 0.00000 -0.00187 -0.00191 1.90265 A48 2.35009 0.00001 0.00000 0.00163 0.00165 2.35174 A49 2.02849 0.00004 0.00000 0.00024 0.00026 2.02876 A50 1.88440 -0.00002 0.00000 -0.00006 -0.00009 1.88432 A51 1.79457 -0.00009 0.00000 0.01879 0.01800 1.81257 D1 0.59491 -0.00005 0.00000 -0.00738 -0.00753 0.58738 D2 -2.95040 -0.00005 0.00000 -0.00084 -0.00085 -2.95125 D3 -1.14723 0.00003 0.00000 -0.00207 -0.00191 -1.14915 D4 -2.71768 0.00003 0.00000 -0.00666 -0.00682 -2.72449 D5 0.02020 0.00002 0.00000 -0.00012 -0.00013 0.02006 D6 1.82336 0.00011 0.00000 -0.00134 -0.00120 1.82216 D7 0.01513 0.00000 0.00000 -0.01085 -0.01087 0.00426 D8 2.98360 0.00004 0.00000 -0.00823 -0.00825 2.97535 D9 -2.95624 -0.00007 0.00000 -0.01158 -0.01159 -2.96784 D10 0.01222 -0.00003 0.00000 -0.00896 -0.00896 0.00326 D11 -0.61093 -0.00002 0.00000 0.04039 0.04048 -0.57044 D12 1.49466 -0.00002 0.00000 0.04116 0.04121 1.53586 D13 -2.77207 -0.00005 0.00000 0.04096 0.04108 -2.73099 D14 2.92081 -0.00005 0.00000 0.03315 0.03315 2.95395 D15 -1.25680 -0.00005 0.00000 0.03392 0.03387 -1.22292 D16 0.75967 -0.00008 0.00000 0.03372 0.03374 0.79341 D17 1.14721 0.00009 0.00000 0.03546 0.03554 1.18275 D18 -3.03039 0.00009 0.00000 0.03624 0.03627 -2.99412 D19 -1.01393 0.00006 0.00000 0.03604 0.03614 -0.97779 D20 -0.97354 0.00001 0.00000 0.02595 0.02590 -0.94764 D21 0.97034 -0.00001 0.00000 0.02727 0.02724 0.99758 D22 -3.07988 -0.00011 0.00000 0.02266 0.02262 -3.05726 D23 -3.07884 -0.00009 0.00000 0.02149 0.02155 -3.05728 D24 -1.13495 -0.00011 0.00000 0.02282 0.02289 -1.11206 D25 1.09801 -0.00021 0.00000 0.01821 0.01827 1.11628 D26 1.14953 0.00010 0.00000 0.02606 0.02608 1.17561 D27 3.09342 0.00008 0.00000 0.02739 0.02742 3.12084 D28 -0.95680 -0.00002 0.00000 0.02278 0.02279 -0.93401 D29 0.06356 -0.00011 0.00000 -0.05173 -0.05173 0.01183 D30 2.15814 -0.00002 0.00000 -0.05476 -0.05472 2.10343 D31 -2.09483 -0.00002 0.00000 -0.05574 -0.05547 -2.15030 D32 -2.02371 -0.00013 0.00000 -0.05412 -0.05415 -2.07786 D33 0.07088 -0.00004 0.00000 -0.05716 -0.05714 0.01374 D34 2.10109 -0.00004 0.00000 -0.05814 -0.05789 2.04321 D35 2.22916 -0.00027 0.00000 -0.05489 -0.05499 2.17417 D36 -1.95944 -0.00018 0.00000 -0.05792 -0.05797 -2.01741 D37 0.07077 -0.00018 0.00000 -0.05890 -0.05872 0.01205 D38 0.51678 0.00003 0.00000 0.03654 0.03643 0.55321 D39 -3.01138 0.00006 0.00000 0.03518 0.03519 -2.97620 D40 -1.23985 0.00018 0.00000 0.03553 0.03549 -1.20436 D41 -1.59338 -0.00006 0.00000 0.03919 0.03917 -1.55421 D42 1.16164 -0.00003 0.00000 0.03784 0.03792 1.19956 D43 2.93317 0.00009 0.00000 0.03819 0.03822 2.97139 D44 2.67168 -0.00004 0.00000 0.04152 0.04151 2.71319 D45 -0.85648 -0.00001 0.00000 0.04017 0.04026 -0.81622 D46 0.91505 0.00011 0.00000 0.04051 0.04056 0.95561 D47 1.66472 -0.00030 0.00000 -0.04380 -0.04375 1.62097 D48 -0.52925 -0.00018 0.00000 -0.04695 -0.04661 -0.57586 D49 -2.55918 -0.00023 0.00000 -0.04455 -0.04431 -2.60349 D50 -0.58395 -0.00001 0.00000 -0.00353 -0.00338 -0.58732 D51 2.73132 -0.00004 0.00000 -0.00598 -0.00583 2.72549 D52 2.95906 0.00000 0.00000 -0.00241 -0.00236 2.95670 D53 -0.00885 -0.00003 0.00000 -0.00485 -0.00481 -0.01367 D54 1.15372 -0.00008 0.00000 -0.00041 -0.00060 1.15312 D55 -1.81420 -0.00011 0.00000 -0.00285 -0.00305 -1.81725 D56 1.07681 -0.00016 0.00000 0.02280 0.02282 1.09964 D57 3.02318 0.00050 0.00000 0.02330 0.02330 3.04648 D58 -1.15388 0.00004 0.00000 0.02211 0.02228 -1.13160 D59 -1.03910 -0.00008 0.00000 0.02689 0.02697 -1.01213 D60 0.90727 0.00058 0.00000 0.02738 0.02745 0.93471 D61 3.01339 0.00012 0.00000 0.02619 0.02642 3.03982 D62 3.12212 -0.00020 0.00000 0.02611 0.02609 -3.13498 D63 -1.21470 0.00047 0.00000 0.02661 0.02657 -1.18813 D64 0.89142 0.00001 0.00000 0.02542 0.02555 0.91697 D65 -0.43296 0.00024 0.00000 0.06561 0.06550 -0.36747 D66 1.94515 0.00011 0.00000 -0.00131 -0.00149 1.94366 D67 -0.00758 -0.00012 0.00000 -0.00083 -0.00079 -0.00837 D68 -2.69823 -0.00001 0.00000 0.00109 0.00110 -2.69713 D69 -1.21048 0.00024 0.00000 0.00442 0.00426 -1.20623 D70 3.11998 0.00001 0.00000 0.00490 0.00495 3.12493 D71 0.42933 0.00012 0.00000 0.00682 0.00684 0.43617 D72 0.00374 0.00018 0.00000 0.00750 0.00746 0.01120 D73 -3.12687 0.00011 0.00000 0.00316 0.00305 -3.12383 D74 0.03912 0.00024 0.00000 -0.03065 -0.03070 0.00842 D75 -1.83670 0.00005 0.00000 -0.01742 -0.01759 -1.85429 D76 1.80778 0.00010 0.00000 -0.01931 -0.01961 1.78818 D77 1.88387 0.00021 0.00000 -0.01898 -0.01890 1.86497 D78 0.00805 0.00002 0.00000 -0.00575 -0.00578 0.00227 D79 -2.63065 0.00007 0.00000 -0.00764 -0.00780 -2.63845 D80 -1.74230 0.00018 0.00000 -0.01950 -0.01936 -1.76167 D81 2.66506 -0.00001 0.00000 -0.00626 -0.00625 2.65882 D82 0.02636 0.00004 0.00000 -0.00815 -0.00826 0.01809 D83 -1.95992 0.00006 0.00000 0.00882 0.00892 -1.95100 D84 1.19142 -0.00001 0.00000 0.00904 0.00912 1.20054 D85 -0.00605 0.00010 0.00000 0.01057 0.01058 0.00453 D86 -3.13789 0.00003 0.00000 0.01079 0.01078 -3.12711 D87 2.66884 0.00012 0.00000 0.01166 0.01168 2.68053 D88 -0.46300 0.00006 0.00000 0.01189 0.01188 -0.45112 D89 -1.21141 -0.00001 0.00000 -0.04404 -0.04411 -1.25552 D90 2.49463 -0.00025 0.00000 -0.04746 -0.04761 2.44701 D91 0.00130 -0.00018 0.00000 -0.01112 -0.01108 -0.00978 D92 3.13516 -0.00013 0.00000 -0.01128 -0.01122 3.12394 Item Value Threshold Converged? Maximum Force 0.004946 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.096979 0.001800 NO RMS Displacement 0.024465 0.001200 NO Predicted change in Energy=-1.132445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572635 1.137191 0.460679 2 6 0 -0.271258 1.137783 -0.034936 3 6 0 0.634207 2.284824 0.257740 4 6 0 -0.090512 3.619631 0.366990 5 6 0 -1.565073 3.515074 0.175713 6 6 0 -2.237853 2.361164 0.571684 7 1 0 0.087694 4.052410 1.391269 8 1 0 0.343126 4.350938 -0.365651 9 1 0 1.150843 2.065413 1.234108 10 1 0 1.440094 2.349311 -0.520789 11 1 0 0.216514 0.186766 -0.304478 12 1 0 -2.119084 0.192883 0.606016 13 1 0 -3.312398 2.390001 0.808270 14 1 0 -2.112612 4.467545 0.084284 15 6 0 -1.785880 0.775773 -2.399358 16 6 0 -0.769649 1.802539 -2.039523 17 6 0 -1.448029 3.031113 -1.922615 18 6 0 -2.885483 2.763159 -2.207279 19 8 0 -3.050943 1.391452 -2.482451 20 8 0 -1.752028 -0.422073 -2.632139 21 8 0 -3.893887 3.449223 -2.257841 22 1 0 0.279343 1.668621 -2.314690 23 1 0 -1.024687 4.022034 -2.106075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392558 0.000000 3 C 2.495676 1.490379 0.000000 4 C 2.892745 2.520671 1.522781 0.000000 5 C 2.394909 2.714745 2.521324 1.490586 0.000000 6 C 1.397479 2.394190 2.890176 2.497341 1.393174 7 H 3.481551 3.264653 2.169775 1.126146 2.120836 8 H 3.831597 3.288040 2.177653 1.122326 2.152433 9 H 2.979449 2.119750 1.126210 2.169896 3.255443 10 H 3.392499 2.152342 1.122372 2.178215 3.297748 11 H 2.165600 1.102274 2.211878 3.511366 3.805557 12 H 1.100657 2.172123 3.475360 3.989340 3.395444 13 H 2.171895 3.395228 3.986206 3.476674 2.172340 14 H 3.394777 3.806851 3.512744 2.210829 1.102434 15 C 2.890659 2.831188 3.897977 4.314450 3.766101 16 C 2.708964 2.169945 2.735110 3.091011 2.910798 17 C 3.046730 2.921100 3.105898 2.726077 2.156594 18 C 3.389003 3.767638 4.323580 3.895159 2.826219 19 O 3.303340 3.712321 4.678364 4.674210 3.712602 20 O 3.468286 3.372135 4.623074 5.300073 4.839433 21 O 4.257236 4.838130 5.309201 4.624331 3.368962 22 H 3.378597 2.404627 2.668901 3.336861 3.607404 23 H 3.900102 3.629900 3.370081 2.674072 2.399080 6 7 8 9 10 6 C 0.000000 7 H 2.990017 0.000000 8 H 3.391055 1.800315 0.000000 9 H 3.465477 2.259013 2.904352 0.000000 10 H 3.836786 2.895772 2.287776 1.801090 0.000000 11 H 3.394051 4.223193 4.166546 2.601832 2.494101 12 H 2.171803 4.514692 4.929101 3.820116 4.311336 13 H 1.100659 3.829376 4.311174 4.495243 4.935000 14 H 2.165660 2.592661 2.499337 4.212181 4.180281 15 C 3.397769 5.349344 4.631462 4.846606 4.051167 16 C 3.047308 4.191335 3.245682 3.804477 2.736508 17 C 2.700774 3.792535 2.715569 4.201382 3.281955 18 C 2.881607 4.842675 4.041850 5.349946 4.661131 19 O 3.305933 5.651322 4.975852 5.649958 4.993498 20 O 4.271640 6.292328 5.684037 5.437105 4.725252 21 O 3.454350 5.434412 4.727130 6.289510 5.716512 22 H 3.891921 4.410591 3.316270 3.675721 2.242490 23 H 3.376485 3.670113 2.237893 4.440509 3.374356 11 12 13 14 15 11 H 0.000000 12 H 2.506801 0.000000 13 H 4.306468 2.508432 0.000000 14 H 4.888868 4.306388 2.505960 0.000000 15 C 2.957200 3.079457 3.901905 4.461436 0.000000 16 C 2.567805 3.377994 3.862720 3.662835 1.488777 17 C 3.671428 3.860031 3.368179 2.555905 2.329804 18 C 4.458793 3.886941 3.068393 2.958635 2.279413 19 O 4.107445 3.441447 3.448812 4.114722 1.409378 20 O 3.108673 3.316406 4.709451 5.605117 1.220725 21 O 5.599522 4.685654 3.295622 3.113756 3.407500 22 H 2.498158 4.057188 4.813925 4.394372 2.251554 23 H 4.415384 4.818251 4.048526 2.485907 3.347184 16 17 18 19 20 16 C 0.000000 17 C 1.408283 0.000000 18 C 2.329740 1.489667 0.000000 19 O 2.359974 2.360346 1.408785 0.000000 20 O 2.503031 3.538408 3.407482 2.235724 0.000000 21 O 3.538375 2.503880 1.220704 2.235045 4.440112 22 H 1.092719 2.234709 3.350474 3.346008 2.932276 23 H 2.235091 1.093069 2.248905 3.341756 4.533857 21 22 23 21 O 0.000000 22 H 4.537579 0.000000 23 H 2.929753 2.698623 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.840421 -0.689109 1.438918 2 6 0 1.304215 -1.355369 0.307454 3 6 0 2.407033 -0.764383 -0.502334 4 6 0 2.399394 0.758260 -0.521362 5 6 0 1.300289 1.359292 0.286458 6 6 0 0.840824 0.708337 1.429298 7 1 0 3.373429 1.136459 -0.101332 8 1 0 2.346657 1.126894 -1.580108 9 1 0 3.378855 -1.122165 -0.059726 10 1 0 2.370846 -1.160579 -1.551828 11 1 0 1.152902 -2.442580 0.207042 12 1 0 0.337722 -1.238804 2.249211 13 1 0 0.341115 1.269576 2.233507 14 1 0 1.153074 2.446185 0.175316 15 6 0 -1.464120 -1.142273 -0.246205 16 6 0 -0.276174 -0.703865 -1.029175 17 6 0 -0.278538 0.704416 -1.028586 18 6 0 -1.467207 1.137134 -0.241866 19 8 0 -2.152298 -0.004016 0.219765 20 8 0 -1.944265 -2.223827 0.053577 21 8 0 -1.950117 2.216272 0.062068 22 1 0 0.150253 -1.347807 -1.802177 23 1 0 0.131761 1.350745 -1.808787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579340 0.8592015 0.6514284 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 468.6959025229 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004758 -0.000111 0.000701 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514929435386E-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 -0.000076545 0.000022121 -0.000045767 2 6 0.000044905 0.000035179 0.000019954 3 6 -0.000044855 -0.000151046 -0.000179228 4 6 0.000099539 0.000085010 0.000160885 5 6 0.000003810 0.000094066 0.000357837 6 6 -0.000012925 0.000025520 0.000045932 7 1 -0.000030136 -0.000040647 0.000020397 8 1 -0.000102732 0.000083670 -0.000120121 9 1 0.000039506 0.000004517 -0.000029290 10 1 -0.000055655 -0.000047439 -0.000060921 11 1 0.000004243 0.000030188 -0.000068498 12 1 0.000014043 0.000003595 0.000033887 13 1 0.000013285 0.000011092 0.000022681 14 1 -0.000048974 -0.000005314 -0.000011988 15 6 0.000014032 -0.000199128 0.000220843 16 6 0.000071649 0.000137964 0.000117735 17 6 -0.000073019 -0.000020081 -0.000548313 18 6 -0.000286311 -0.000011928 -0.000116518 19 8 0.000143190 -0.000151982 -0.000117424 20 8 -0.000151265 0.000366651 -0.000014204 21 8 0.000255650 -0.000195224 -0.000006307 22 1 -0.000029951 -0.000070769 0.000039926 23 1 0.000208517 -0.000006014 0.000278502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548313 RMS 0.000136437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361266 RMS 0.000072180 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 29 30 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 --- -0.07256 0.00093 0.00420 0.00958 0.01149 Eigenvalues --- 0.01182 0.01310 0.01756 0.02244 0.02530 Eigenvalues --- 0.02838 0.02985 0.03404 0.03714 0.03808 Eigenvalues --- 0.04068 0.04207 0.04379 0.04530 0.04920 Eigenvalues --- 0.05151 0.05617 0.06067 0.06348 0.07078 Eigenvalues --- 0.09028 0.09179 0.09817 0.10235 0.11215 Eigenvalues --- 0.11356 0.11922 0.13092 0.14446 0.15482 Eigenvalues --- 0.16192 0.18314 0.19739 0.20424 0.28335 Eigenvalues --- 0.29276 0.32473 0.34406 0.36683 0.38617 Eigenvalues --- 0.39202 0.39401 0.39894 0.40089 0.40703 Eigenvalues --- 0.40980 0.41310 0.43601 0.44137 0.46709 Eigenvalues --- 0.49314 0.51121 0.53119 0.58394 0.67139 Eigenvalues --- 0.72831 0.83846 1.093671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 D68 R17 1 0.61137 0.38439 0.18669 -0.17305 0.15877 D1 D71 D4 D80 D11 1 -0.14409 -0.13760 -0.13720 0.13279 0.12435 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01951 -0.10585 -0.00002 -0.07256 2 R2 -0.02367 0.08739 -0.00009 0.00093 3 R3 0.00393 0.00247 -0.00002 0.00420 4 R4 0.05550 -0.01675 0.00001 0.00958 5 R5 0.00579 0.00067 0.00001 0.01149 6 R6 -0.02496 0.61137 -0.00003 0.01182 7 R7 0.07158 -0.00008 -0.00001 0.01310 8 R8 0.00899 0.00439 0.00000 0.01756 9 R9 0.00888 0.00013 0.00003 0.02244 10 R10 0.02448 -0.02244 0.00001 0.02530 11 R11 0.00897 0.00743 0.00000 0.02838 12 R12 -0.01209 -0.01261 -0.00001 0.02985 13 R13 0.01804 -0.10188 -0.00001 0.03404 14 R14 0.00579 -0.00210 0.00004 0.03714 15 R15 0.06610 0.38439 -0.00002 0.03808 16 R16 0.00394 0.00443 -0.00004 0.04068 17 R17 0.44714 0.15877 -0.00003 0.04207 18 R18 0.03256 0.00845 0.00002 0.04379 19 R19 0.03228 0.00481 0.00000 0.04530 20 R20 -0.07816 -0.00683 -0.00004 0.04920 21 R21 -0.04046 -0.09417 -0.00001 0.05151 22 R22 0.00485 -0.00801 -0.00001 0.05617 23 R23 0.01969 0.00131 -0.00007 0.06067 24 R24 0.01318 -0.01517 -0.00003 0.06348 25 R25 0.01739 0.00968 0.00009 0.07078 26 R26 -0.08756 0.10841 0.00001 0.09028 27 A1 -0.00947 0.01260 -0.00006 0.09179 28 A2 0.00099 0.02365 -0.00004 0.09817 29 A3 0.00606 -0.03469 -0.00004 0.10235 30 A4 -0.03581 0.04163 0.00004 0.11215 31 A5 -0.00966 0.01393 -0.00001 0.11356 32 A6 0.06429 -0.09080 0.00010 0.11922 33 A7 0.00146 -0.00553 -0.00016 0.13092 34 A8 0.06793 -0.05608 0.00018 0.14446 35 A9 -0.01899 0.01885 -0.00017 0.15482 36 A10 -0.03612 0.01383 -0.00008 0.16192 37 A11 0.00714 -0.02262 -0.00009 0.18314 38 A12 0.01027 0.01080 0.00018 0.19739 39 A13 0.00701 -0.01524 0.00014 0.20424 40 A14 0.01670 0.00630 -0.00015 0.28335 41 A15 -0.00334 0.00540 0.00015 0.29276 42 A16 -0.02453 0.01553 -0.00036 0.32473 43 A17 0.00699 -0.02270 -0.00004 0.34406 44 A18 0.03457 0.01611 0.00013 0.36683 45 A19 0.00642 -0.01735 -0.00001 0.38617 46 A20 -0.01822 0.02176 -0.00002 0.39202 47 A21 -0.00452 -0.01698 -0.00011 0.39401 48 A22 -0.03049 0.03408 -0.00007 0.39894 49 A23 -0.00882 -0.00956 0.00000 0.40089 50 A24 0.07273 -0.02730 -0.00010 0.40703 51 A25 -0.00692 0.01813 0.00010 0.40980 52 A26 0.06027 -0.02456 0.00002 0.41310 53 A27 -0.01542 -0.05773 -0.00019 0.43601 54 A28 -0.01087 0.01795 0.00007 0.44137 55 A29 0.00638 -0.03960 0.00001 0.46709 56 A30 0.00269 0.02222 -0.00016 0.49314 57 A31 -0.00544 0.04169 -0.00015 0.51121 58 A32 -0.04254 -0.00940 -0.00023 0.53119 59 A33 0.04037 0.00679 0.00002 0.58394 60 A34 0.00222 0.00283 -0.00008 0.67139 61 A35 0.10019 -0.02329 0.00025 0.72831 62 A36 0.02744 -0.01237 -0.00026 0.83846 63 A37 0.03998 -0.12279 -0.00041 1.09367 64 A38 0.02174 0.01408 0.000001000.00000 65 A39 -0.09363 0.03468 0.000001000.00000 66 A40 -0.01249 0.03381 0.000001000.00000 67 A41 -0.03391 -0.02531 0.000001000.00000 68 A42 0.13282 -0.04488 0.000001000.00000 69 A43 0.10356 -0.02807 0.000001000.00000 70 A44 0.02146 0.01704 0.000001000.00000 71 A45 -0.05020 0.05151 0.000001000.00000 72 A46 -0.07575 -0.02145 0.000001000.00000 73 A47 -0.03266 -0.00939 0.000001000.00000 74 A48 0.03005 -0.00824 0.000001000.00000 75 A49 0.00254 0.01755 0.000001000.00000 76 A50 0.03249 -0.01231 0.000001000.00000 77 A51 -0.07671 -0.00218 0.000001000.00000 78 D1 0.14583 -0.14409 0.000001000.00000 79 D2 0.02011 -0.00203 0.000001000.00000 80 D3 0.03509 -0.03254 0.000001000.00000 81 D4 0.13039 -0.13720 0.000001000.00000 82 D5 0.00467 0.00486 0.000001000.00000 83 D6 0.01965 -0.02565 0.000001000.00000 84 D7 -0.00480 0.02164 0.000001000.00000 85 D8 -0.01640 0.02765 0.000001000.00000 86 D9 0.01107 0.00890 0.000001000.00000 87 D10 -0.00053 0.01491 0.000001000.00000 88 D11 -0.12832 0.12435 0.000001000.00000 89 D12 -0.13707 0.09815 0.000001000.00000 90 D13 -0.13170 0.09762 0.000001000.00000 91 D14 -0.00505 -0.01642 0.000001000.00000 92 D15 -0.01379 -0.04261 0.000001000.00000 93 D16 -0.00843 -0.04315 0.000001000.00000 94 D17 -0.01929 -0.00744 0.000001000.00000 95 D18 -0.02804 -0.03363 0.000001000.00000 96 D19 -0.02267 -0.03417 0.000001000.00000 97 D20 -0.09354 0.03390 0.000001000.00000 98 D21 -0.02058 0.03600 0.000001000.00000 99 D22 -0.01296 0.02296 0.000001000.00000 100 D23 -0.08039 0.01709 0.000001000.00000 101 D24 -0.00743 0.01919 0.000001000.00000 102 D25 0.00019 0.00614 0.000001000.00000 103 D26 -0.09251 0.03098 0.000001000.00000 104 D27 -0.01955 0.03308 0.000001000.00000 105 D28 -0.01193 0.02003 0.000001000.00000 106 D29 -0.00526 0.00350 0.000001000.00000 107 D30 -0.00812 -0.02437 0.000001000.00000 108 D31 0.00996 -0.04877 0.000001000.00000 109 D32 0.00416 0.03390 0.000001000.00000 110 D33 0.00130 0.00602 0.000001000.00000 111 D34 0.01938 -0.01838 0.000001000.00000 112 D35 -0.00531 0.03262 0.000001000.00000 113 D36 -0.00817 0.00474 0.000001000.00000 114 D37 0.00991 -0.01966 0.000001000.00000 115 D38 0.13650 -0.12268 0.000001000.00000 116 D39 0.00938 -0.00293 0.000001000.00000 117 D40 0.02809 -0.08419 0.000001000.00000 118 D41 0.13859 -0.09178 0.000001000.00000 119 D42 0.01148 0.02796 0.000001000.00000 120 D43 0.03018 -0.05329 0.000001000.00000 121 D44 0.14992 -0.07337 0.000001000.00000 122 D45 0.02281 0.04637 0.000001000.00000 123 D46 0.04151 -0.03488 0.000001000.00000 124 D47 -0.07299 0.03179 0.000001000.00000 125 D48 -0.05328 -0.01510 0.000001000.00000 126 D49 -0.04911 0.00371 0.000001000.00000 127 D50 -0.14467 0.11473 0.000001000.00000 128 D51 -0.13340 0.11498 0.000001000.00000 129 D52 -0.01207 -0.00359 0.000001000.00000 130 D53 -0.00079 -0.00334 0.000001000.00000 131 D54 -0.02943 0.07524 0.000001000.00000 132 D55 -0.01816 0.07549 0.000001000.00000 133 D56 0.00409 0.03022 0.000001000.00000 134 D57 0.07152 0.02246 0.000001000.00000 135 D58 0.02536 -0.00853 0.000001000.00000 136 D59 0.01104 0.00482 0.000001000.00000 137 D60 0.07847 -0.00294 0.000001000.00000 138 D61 0.03231 -0.03392 0.000001000.00000 139 D62 0.00729 0.00494 0.000001000.00000 140 D63 0.07472 -0.00282 0.000001000.00000 141 D64 0.02856 -0.03381 0.000001000.00000 142 D65 0.16480 -0.05551 0.000001000.00000 143 D66 0.10649 -0.02120 0.000001000.00000 144 D67 0.02995 -0.00276 0.000001000.00000 145 D68 0.19446 -0.17305 0.000001000.00000 146 D69 0.11500 0.01425 0.000001000.00000 147 D70 0.03846 0.03269 0.000001000.00000 148 D71 0.20298 -0.13760 0.000001000.00000 149 D72 -0.04038 -0.00038 0.000001000.00000 150 D73 -0.04738 -0.02849 0.000001000.00000 151 D74 0.00393 -0.02404 0.000001000.00000 152 D75 -0.14093 0.02986 0.000001000.00000 153 D76 0.08980 -0.05724 0.000001000.00000 154 D77 0.13724 -0.04948 0.000001000.00000 155 D78 -0.00762 0.00442 0.000001000.00000 156 D79 0.22311 -0.08268 0.000001000.00000 157 D80 -0.06540 0.13279 0.000001000.00000 158 D81 -0.21026 0.18669 0.000001000.00000 159 D82 0.02047 0.09959 0.000001000.00000 160 D83 -0.03989 0.03556 0.000001000.00000 161 D84 -0.03003 0.04641 0.000001000.00000 162 D85 -0.01692 -0.00471 0.000001000.00000 163 D86 -0.00706 0.00614 0.000001000.00000 164 D87 -0.22488 0.10046 0.000001000.00000 165 D88 -0.21502 0.11131 0.000001000.00000 166 D89 -0.14560 0.02491 0.000001000.00000 167 D90 0.08726 -0.08620 0.000001000.00000 168 D91 0.03548 0.00308 0.000001000.00000 169 D92 0.02790 -0.00565 0.000001000.00000 RFO step: Lambda0=8.344933744D-09 Lambda=-1.13926327D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00794392 RMS(Int)= 0.00004476 Iteration 2 RMS(Cart)= 0.00005460 RMS(Int)= 0.00001429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63155 0.00006 0.00000 0.00001 0.00002 2.63157 R2 2.64085 0.00002 0.00000 0.00001 0.00003 2.64088 R3 2.07994 -0.00001 0.00000 0.00002 0.00002 2.07996 R4 2.81641 -0.00011 0.00000 -0.00024 -0.00024 2.81617 R5 2.08300 -0.00001 0.00000 0.00008 0.00008 2.08308 R6 4.10060 -0.00012 0.00000 -0.00200 -0.00201 4.09859 R7 2.87764 0.00011 0.00000 0.00023 0.00023 2.87787 R8 2.12823 -0.00001 0.00000 -0.00006 -0.00006 2.12817 R9 2.12098 0.00000 0.00000 0.00015 0.00015 2.12113 R10 2.81680 0.00003 0.00000 0.00009 0.00007 2.81687 R11 2.12811 0.00000 0.00000 0.00010 0.00010 2.12820 R12 2.12089 0.00005 0.00000 0.00010 0.00011 2.12100 R13 2.63272 0.00000 0.00000 -0.00036 -0.00035 2.63236 R14 2.08330 0.00002 0.00000 -0.00003 -0.00003 2.08327 R15 4.07537 0.00036 0.00000 0.00292 0.00291 4.07828 R16 2.07994 -0.00001 0.00000 -0.00001 -0.00001 2.07993 R17 4.22901 -0.00012 0.00000 0.01163 0.01165 4.24066 R18 2.81338 -0.00002 0.00000 0.00029 0.00029 2.81367 R19 2.66334 -0.00025 0.00000 -0.00078 -0.00078 2.66256 R20 2.30684 -0.00036 0.00000 -0.00056 -0.00056 2.30628 R21 2.66127 -0.00005 0.00000 -0.00013 -0.00015 2.66112 R22 2.06494 -0.00003 0.00000 0.00003 0.00003 2.06497 R23 2.81506 0.00011 0.00000 -0.00018 -0.00018 2.81488 R24 2.06560 0.00003 0.00000 -0.00034 -0.00034 2.06526 R25 2.66222 -0.00006 0.00000 0.00011 0.00011 2.66233 R26 2.30680 -0.00032 0.00000 -0.00032 -0.00032 2.30647 A1 2.06320 0.00000 0.00000 0.00024 0.00023 2.06342 A2 2.10753 0.00000 0.00000 -0.00024 -0.00023 2.10729 A3 2.09973 0.00000 0.00000 -0.00008 -0.00008 2.09965 A4 2.09231 0.00000 0.00000 0.00181 0.00180 2.09412 A5 2.09463 0.00002 0.00000 0.00009 0.00009 2.09472 A6 1.68532 0.00010 0.00000 -0.00082 -0.00080 1.68452 A7 2.02996 -0.00002 0.00000 -0.00077 -0.00076 2.02919 A8 1.65608 -0.00007 0.00000 -0.00160 -0.00163 1.65444 A9 1.71131 -0.00006 0.00000 -0.00051 -0.00050 1.71080 A10 1.98185 0.00004 0.00000 0.00053 0.00047 1.98232 A11 1.87445 -0.00001 0.00000 0.00063 0.00066 1.87511 A12 1.92222 -0.00006 0.00000 -0.00110 -0.00109 1.92112 A13 1.90381 -0.00003 0.00000 -0.00038 -0.00037 1.90344 A14 1.91891 0.00004 0.00000 0.00044 0.00046 1.91937 A15 1.85789 0.00001 0.00000 -0.00015 -0.00016 1.85773 A16 1.98243 -0.00006 0.00000 -0.00040 -0.00044 1.98200 A17 1.90372 0.00005 0.00000 0.00004 0.00003 1.90375 A18 1.91819 0.00001 0.00000 0.00075 0.00079 1.91898 A19 1.87572 -0.00001 0.00000 -0.00068 -0.00066 1.87505 A20 1.92214 0.00001 0.00000 0.00035 0.00032 1.92246 A21 1.85687 0.00000 0.00000 -0.00007 -0.00007 1.85680 A22 2.09364 0.00002 0.00000 -0.00144 -0.00145 2.09219 A23 2.02791 0.00002 0.00000 0.00087 0.00087 2.02878 A24 1.65781 -0.00009 0.00000 0.00089 0.00086 1.65867 A25 2.09361 -0.00004 0.00000 0.00004 0.00004 2.09365 A26 1.68795 0.00004 0.00000 0.00070 0.00072 1.68866 A27 1.71140 0.00004 0.00000 -0.00023 -0.00022 1.71118 A28 2.06346 0.00000 0.00000 -0.00007 -0.00008 2.06338 A29 2.09988 0.00000 0.00000 -0.00019 -0.00018 2.09970 A30 2.10697 0.00000 0.00000 0.00021 0.00022 2.10719 A31 1.74747 0.00005 0.00000 -0.00662 -0.00668 1.74079 A32 1.90252 0.00011 0.00000 0.00026 0.00025 1.90277 A33 2.35168 0.00012 0.00000 0.00145 0.00146 2.35313 A34 2.02897 -0.00023 0.00000 -0.00172 -0.00172 2.02725 A35 1.74039 0.00000 0.00000 0.00333 0.00335 1.74374 A36 1.87675 0.00007 0.00000 -0.00090 -0.00093 1.87582 A37 1.54539 -0.00008 0.00000 -0.00117 -0.00116 1.54423 A38 1.86807 -0.00002 0.00000 -0.00021 -0.00020 1.86787 A39 2.10586 -0.00003 0.00000 -0.00083 -0.00083 2.10502 A40 2.20217 0.00006 0.00000 0.00056 0.00056 2.20273 A41 1.87831 -0.00006 0.00000 0.00099 0.00098 1.87929 A42 1.74561 0.00012 0.00000 -0.00449 -0.00447 1.74114 A43 1.55168 -0.00004 0.00000 0.00127 0.00127 1.55295 A44 1.86715 -0.00008 0.00000 -0.00003 -0.00003 1.86713 A45 2.20231 0.00001 0.00000 -0.00033 -0.00034 2.20197 A46 2.09985 0.00007 0.00000 0.00130 0.00131 2.10116 A47 1.90265 0.00003 0.00000 0.00010 0.00010 1.90275 A48 2.35174 0.00001 0.00000 0.00013 0.00013 2.35187 A49 2.02876 -0.00004 0.00000 -0.00024 -0.00024 2.02852 A50 1.88432 -0.00004 0.00000 -0.00012 -0.00012 1.88419 A51 1.81257 0.00006 0.00000 0.00627 0.00620 1.81877 D1 0.58738 -0.00001 0.00000 -0.00239 -0.00240 0.58498 D2 -2.95125 0.00001 0.00000 0.00068 0.00068 -2.95057 D3 -1.14915 0.00000 0.00000 -0.00040 -0.00039 -1.14953 D4 -2.72449 0.00000 0.00000 -0.00293 -0.00295 -2.72744 D5 0.02006 0.00002 0.00000 0.00013 0.00013 0.02020 D6 1.82216 0.00001 0.00000 -0.00095 -0.00093 1.82123 D7 0.00426 0.00000 0.00000 -0.00335 -0.00335 0.00091 D8 2.97535 -0.00001 0.00000 -0.00360 -0.00360 2.97175 D9 -2.96784 -0.00001 0.00000 -0.00279 -0.00279 -2.97063 D10 0.00326 -0.00002 0.00000 -0.00304 -0.00304 0.00022 D11 -0.57044 0.00003 0.00000 0.01327 0.01328 -0.55717 D12 1.53586 0.00001 0.00000 0.01355 0.01356 1.54942 D13 -2.73099 -0.00001 0.00000 0.01315 0.01316 -2.71782 D14 2.95395 0.00000 0.00000 0.01015 0.01015 2.96410 D15 -1.22292 -0.00002 0.00000 0.01043 0.01043 -1.21250 D16 0.79341 -0.00004 0.00000 0.01003 0.01003 0.80344 D17 1.18275 0.00011 0.00000 0.01170 0.01171 1.19446 D18 -2.99412 0.00009 0.00000 0.01199 0.01199 -2.98213 D19 -0.97779 0.00007 0.00000 0.01158 0.01159 -0.96620 D20 -0.94764 -0.00005 0.00000 0.00794 0.00793 -0.93971 D21 0.99758 -0.00005 0.00000 0.00879 0.00879 1.00637 D22 -3.05726 0.00000 0.00000 0.00875 0.00875 -3.04851 D23 -3.05728 -0.00006 0.00000 0.00652 0.00653 -3.05075 D24 -1.11206 -0.00006 0.00000 0.00737 0.00738 -1.10467 D25 1.11628 -0.00001 0.00000 0.00734 0.00735 1.12363 D26 1.17561 -0.00001 0.00000 0.00772 0.00773 1.18334 D27 3.12084 -0.00002 0.00000 0.00858 0.00858 3.12942 D28 -0.93401 0.00003 0.00000 0.00854 0.00854 -0.92547 D29 0.01183 -0.00002 0.00000 -0.01706 -0.01706 -0.00523 D30 2.10343 -0.00004 0.00000 -0.01816 -0.01816 2.08527 D31 -2.15030 0.00000 0.00000 -0.01780 -0.01777 -2.16807 D32 -2.07786 -0.00002 0.00000 -0.01793 -0.01794 -2.09579 D33 0.01374 -0.00003 0.00000 -0.01904 -0.01903 -0.00529 D34 2.04321 0.00000 0.00000 -0.01867 -0.01865 2.02456 D35 2.17417 -0.00004 0.00000 -0.01778 -0.01779 2.15638 D36 -2.01741 -0.00005 0.00000 -0.01888 -0.01889 -2.03630 D37 0.01205 -0.00002 0.00000 -0.01852 -0.01850 -0.00645 D38 0.55321 0.00002 0.00000 0.01241 0.01240 0.56561 D39 -2.97620 0.00002 0.00000 0.01097 0.01097 -2.96522 D40 -1.20436 0.00003 0.00000 0.01134 0.01133 -1.19303 D41 -1.55421 0.00000 0.00000 0.01309 0.01309 -1.54113 D42 1.19956 0.00001 0.00000 0.01165 0.01166 1.21123 D43 2.97139 0.00001 0.00000 0.01202 0.01202 2.98341 D44 2.71319 0.00000 0.00000 0.01337 0.01337 2.72655 D45 -0.81622 0.00000 0.00000 0.01193 0.01194 -0.80428 D46 0.95561 0.00001 0.00000 0.01230 0.01230 0.96791 D47 1.62097 -0.00015 0.00000 -0.01368 -0.01367 1.60730 D48 -0.57586 -0.00009 0.00000 -0.01394 -0.01391 -0.58977 D49 -2.60349 -0.00008 0.00000 -0.01328 -0.01326 -2.61675 D50 -0.58732 -0.00001 0.00000 -0.00153 -0.00152 -0.58884 D51 2.72549 0.00001 0.00000 -0.00124 -0.00123 2.72426 D52 2.95670 -0.00002 0.00000 -0.00021 -0.00021 2.95650 D53 -0.01367 -0.00001 0.00000 0.00008 0.00008 -0.01359 D54 1.15312 -0.00009 0.00000 -0.00038 -0.00040 1.15272 D55 -1.81725 -0.00008 0.00000 -0.00009 -0.00011 -1.81736 D56 1.09964 0.00002 0.00000 0.00774 0.00774 1.10737 D57 3.04648 -0.00004 0.00000 0.00618 0.00618 3.05266 D58 -1.13160 0.00003 0.00000 0.00738 0.00739 -1.12421 D59 -1.01213 0.00001 0.00000 0.00893 0.00893 -1.00320 D60 0.93471 -0.00005 0.00000 0.00737 0.00737 0.94209 D61 3.03982 0.00002 0.00000 0.00856 0.00859 3.04840 D62 -3.13498 0.00003 0.00000 0.00877 0.00876 -3.12621 D63 -1.18813 -0.00003 0.00000 0.00721 0.00721 -1.18093 D64 0.91697 0.00004 0.00000 0.00841 0.00842 0.92539 D65 -0.36747 0.00001 0.00000 0.01984 0.01983 -0.34763 D66 1.94366 0.00012 0.00000 0.00223 0.00221 1.94587 D67 -0.00837 0.00005 0.00000 0.00194 0.00195 -0.00642 D68 -2.69713 0.00002 0.00000 0.00269 0.00269 -2.69444 D69 -1.20623 0.00003 0.00000 0.00147 0.00146 -1.20477 D70 3.12493 -0.00004 0.00000 0.00118 0.00119 3.12612 D71 0.43617 -0.00007 0.00000 0.00194 0.00194 0.43811 D72 0.01120 -0.00005 0.00000 -0.00069 -0.00069 0.01050 D73 -3.12383 0.00002 0.00000 -0.00010 -0.00011 -3.12394 D74 0.00842 0.00002 0.00000 -0.01028 -0.01029 -0.00187 D75 -1.85429 -0.00005 0.00000 -0.00562 -0.00564 -1.85993 D76 1.78818 -0.00008 0.00000 -0.00794 -0.00797 1.78021 D77 1.86497 0.00004 0.00000 -0.00699 -0.00698 1.85800 D78 0.00227 -0.00003 0.00000 -0.00233 -0.00233 -0.00006 D79 -2.63845 -0.00006 0.00000 -0.00464 -0.00466 -2.64311 D80 -1.76167 0.00004 0.00000 -0.00828 -0.00826 -1.76993 D81 2.65882 -0.00003 0.00000 -0.00362 -0.00361 2.65520 D82 0.01809 -0.00005 0.00000 -0.00593 -0.00594 0.01215 D83 -1.95100 0.00005 0.00000 0.00271 0.00272 -1.94828 D84 1.20054 0.00005 0.00000 0.00301 0.00301 1.20355 D85 0.00453 0.00000 0.00000 0.00199 0.00199 0.00652 D86 -3.12711 0.00000 0.00000 0.00228 0.00228 -3.12483 D87 2.68053 0.00001 0.00000 0.00361 0.00362 2.68415 D88 -0.45112 0.00001 0.00000 0.00391 0.00391 -0.44721 D89 -1.25552 0.00010 0.00000 -0.01207 -0.01207 -1.26760 D90 2.44701 0.00011 0.00000 -0.01425 -0.01426 2.43275 D91 -0.00978 0.00003 0.00000 -0.00076 -0.00076 -0.01054 D92 3.12394 0.00003 0.00000 -0.00100 -0.00099 3.12295 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.031173 0.001800 NO RMS Displacement 0.007946 0.001200 NO Predicted change in Energy=-5.743336D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569761 1.136184 0.461911 2 6 0 -0.268354 1.139208 -0.033647 3 6 0 0.634721 2.289711 0.252109 4 6 0 -0.094541 3.621169 0.373049 5 6 0 -1.568009 3.513617 0.174845 6 6 0 -2.238731 2.358403 0.569842 7 1 0 0.077447 4.042817 1.403075 8 1 0 0.339610 4.362573 -0.349155 9 1 0 1.163687 2.070722 1.221913 10 1 0 1.431322 2.359071 -0.535617 11 1 0 0.222013 0.188958 -0.301354 12 1 0 -2.113511 0.190594 0.609092 13 1 0 -3.314094 2.384241 0.803000 14 1 0 -2.117852 4.464476 0.080702 15 6 0 -1.792294 0.774090 -2.395149 16 6 0 -0.770048 1.796308 -2.038784 17 6 0 -1.441847 3.028630 -1.924303 18 6 0 -2.880324 2.768061 -2.210164 19 8 0 -3.053456 1.396399 -2.481100 20 8 0 -1.767087 -0.424381 -2.624234 21 8 0 -3.884577 3.459579 -2.264729 22 1 0 0.277619 1.655556 -2.315643 23 1 0 -1.012121 4.016790 -2.106728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392569 0.000000 3 C 2.496875 1.490254 0.000000 4 C 2.891249 2.521060 1.522902 0.000000 5 C 2.394702 2.714846 2.521097 1.490624 0.000000 6 C 1.397493 2.394373 2.891781 2.496168 1.392986 7 H 3.470965 3.258020 2.169944 1.126197 2.120407 8 H 3.835767 3.295337 2.178386 1.122383 2.152745 9 H 2.987090 2.120116 1.126180 2.169700 3.261972 10 H 3.390725 2.151496 1.122451 2.178721 3.291462 11 H 2.165702 1.102316 2.211292 3.512136 3.805824 12 H 1.100667 2.172001 3.476565 3.987581 3.395383 13 H 2.171793 3.395088 3.988177 3.475683 2.172299 14 H 3.394591 3.806721 3.512213 2.211429 1.102417 15 C 2.888498 2.834148 3.898138 4.318697 3.763001 16 C 2.707172 2.168882 2.732217 3.098930 2.913081 17 C 3.048234 2.919175 3.097564 2.728399 2.158135 18 C 3.394198 3.769983 4.318234 3.893760 2.822462 19 O 3.306112 3.716580 4.676654 4.674500 3.707183 20 O 3.463899 3.376708 4.626914 5.305431 4.835525 21 O 4.265102 4.841376 5.303500 4.620428 3.364659 22 H 3.375998 2.402541 2.668899 3.351298 3.614036 23 H 3.899584 3.623718 3.355444 2.673530 2.401618 6 7 8 9 10 6 C 0.000000 7 H 2.982651 0.000000 8 H 3.392506 1.800356 0.000000 9 H 3.476264 2.258738 2.898265 0.000000 10 H 3.832927 2.902845 2.289241 1.801024 0.000000 11 H 3.394221 4.216421 4.175544 2.597716 2.495334 12 H 2.171777 4.502258 4.933705 3.827592 4.310277 13 H 1.100653 3.822763 4.311706 4.508250 4.930670 14 H 2.165505 2.597269 2.496854 4.219114 4.172436 15 C 3.391242 5.348552 4.648474 4.847909 4.044962 16 C 3.045966 4.196599 3.266788 3.800892 2.724379 17 C 2.702774 3.795823 2.726552 4.195840 3.260653 18 C 2.882342 4.840342 4.046455 5.349716 4.643454 19 O 3.301133 5.647380 4.985607 5.652550 4.982457 20 O 4.262448 6.291056 5.703428 5.441308 4.726494 21 O 3.457773 5.430524 4.725312 6.290515 5.697344 22 H 3.892561 4.423567 3.346469 3.670393 2.234827 23 H 3.379179 3.675126 2.244060 4.427322 3.344673 11 12 13 14 15 11 H 0.000000 12 H 2.506708 0.000000 13 H 4.306149 2.508204 0.000000 14 H 4.888863 4.306423 2.506010 0.000000 15 C 2.963746 3.077192 3.890581 4.455869 0.000000 16 C 2.566403 3.375568 3.859219 3.664412 1.488930 17 C 3.669623 3.863117 3.370270 2.557084 2.329691 18 C 4.463163 3.896093 3.068327 2.950806 2.279023 19 O 4.115569 3.447716 3.439342 4.105031 1.408966 20 O 3.119051 3.309472 4.693349 5.598271 1.220430 21 O 5.604987 4.699126 3.300418 3.103576 3.406832 22 H 2.492260 4.051875 4.812205 4.401225 2.251187 23 H 4.408487 4.819597 4.053494 2.491569 3.347679 16 17 18 19 20 16 C 0.000000 17 C 1.408204 0.000000 18 C 2.329579 1.489573 0.000000 19 O 2.359984 2.360400 1.408843 0.000000 20 O 2.503657 3.538216 3.406235 2.233937 0.000000 21 O 3.538052 2.503704 1.220532 2.234791 4.438260 22 H 1.092734 2.234960 3.349835 3.345236 2.932949 23 H 2.234671 1.092888 2.249490 3.342702 4.534511 21 22 23 21 O 0.000000 22 H 4.536625 0.000000 23 H 2.930265 2.698611 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842571 -0.700126 1.434598 2 6 0 1.307367 -1.357915 0.298584 3 6 0 2.404718 -0.758710 -0.512360 4 6 0 2.401589 0.764188 -0.510798 5 6 0 1.297127 1.356910 0.295926 6 6 0 0.837756 0.697358 1.433634 7 1 0 3.372643 1.133822 -0.076351 8 1 0 2.359686 1.148134 -1.564636 9 1 0 3.379659 -1.124893 -0.083777 10 1 0 2.357591 -1.141106 -1.566613 11 1 0 1.159360 -2.444985 0.191465 12 1 0 0.342465 -1.256634 2.241853 13 1 0 0.334018 1.251556 2.240201 14 1 0 1.145957 2.443860 0.190994 15 6 0 -1.465530 -1.140051 -0.245450 16 6 0 -0.277462 -0.704305 -1.030009 17 6 0 -0.276517 0.703898 -1.028750 18 6 0 -1.464827 1.138970 -0.242965 19 8 0 -2.151662 -0.000759 0.219760 20 8 0 -1.948587 -2.219431 0.056285 21 8 0 -1.946653 2.218827 0.059446 22 1 0 0.145205 -1.349378 -1.804155 23 1 0 0.137873 1.349221 -1.807367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583033 0.8592670 0.6515884 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 468.7226567236 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001628 0.000060 0.000288 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) = -0.514977997449E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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 0.000095758 -0.000066871 -0.000068961 2 6 -0.000122358 -0.000050803 0.000037127 3 6 0.000030086 -0.000021445 -0.000021665 4 6 0.000047570 0.000076154 -0.000010712 5 6 0.000120359 0.000201295 0.000467966 6 6 -0.000105261 -0.000001919 0.000024055 7 1 -0.000014611 -0.000036950 0.000004202 8 1 -0.000111504 -0.000049436 -0.000120752 9 1 0.000026426 -0.000001367 -0.000020314 10 1 -0.000021243 0.000030637 -0.000003854 11 1 -0.000022372 0.000000612 0.000009286 12 1 0.000018107 0.000000246 0.000036294 13 1 0.000006241 0.000013233 0.000046208 14 1 -0.000004072 0.000002509 -0.000050366 15 6 0.000040179 0.000137227 0.000200941 16 6 0.000047289 0.000121202 0.000002304 17 6 -0.000121339 -0.000209044 -0.000588263 18 6 -0.000082527 -0.000103263 -0.000119019 19 8 -0.000109251 0.000230210 -0.000066658 20 8 0.000175526 -0.000388361 -0.000094549 21 8 -0.000069053 0.000072221 0.000010823 22 1 -0.000011454 -0.000037841 0.000004736 23 1 0.000187503 0.000081754 0.000321170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588263 RMS 0.000137483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402747 RMS 0.000063393 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 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 --- -0.07210 0.00107 0.00440 0.00893 0.01097 Eigenvalues --- 0.01173 0.01309 0.01755 0.02245 0.02519 Eigenvalues --- 0.02833 0.02983 0.03402 0.03712 0.03808 Eigenvalues --- 0.04056 0.04203 0.04379 0.04518 0.04912 Eigenvalues --- 0.05153 0.05616 0.06030 0.06331 0.07030 Eigenvalues --- 0.09028 0.09173 0.09791 0.10227 0.11211 Eigenvalues --- 0.11355 0.11936 0.13068 0.14407 0.15461 Eigenvalues --- 0.16177 0.18314 0.19714 0.20381 0.28321 Eigenvalues --- 0.29316 0.32458 0.34413 0.36686 0.38619 Eigenvalues --- 0.39202 0.39393 0.39894 0.40089 0.40696 Eigenvalues --- 0.40978 0.41309 0.43600 0.44136 0.46724 Eigenvalues --- 0.49308 0.51105 0.53069 0.58382 0.67141 Eigenvalues --- 0.72800 0.83844 1.094371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 D68 R17 1 0.60828 0.38472 0.18401 -0.17245 0.15667 D1 D4 D71 D80 D11 1 -0.14514 -0.13814 -0.13660 0.12823 0.12663 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01972 -0.10598 0.00015 -0.07210 2 R2 -0.02377 0.08725 0.00000 0.00107 3 R3 0.00388 0.00254 0.00000 0.00440 4 R4 0.05576 -0.01716 0.00008 0.00893 5 R5 0.00575 0.00065 0.00004 0.01097 6 R6 -0.02569 0.60828 -0.00001 0.01173 7 R7 0.07185 -0.00061 0.00000 0.01309 8 R8 0.00890 0.00441 0.00001 0.01755 9 R9 0.00881 0.00021 -0.00001 0.02245 10 R10 0.02404 -0.02234 0.00001 0.02519 11 R11 0.00889 0.00745 0.00000 0.02833 12 R12 -0.01150 -0.01274 -0.00001 0.02983 13 R13 0.01790 -0.10141 -0.00002 0.03402 14 R14 0.00574 -0.00203 0.00000 0.03712 15 R15 0.06505 0.38472 -0.00005 0.03808 16 R16 0.00389 0.00447 -0.00002 0.04056 17 R17 0.44656 0.15667 0.00000 0.04203 18 R18 0.03246 0.00915 -0.00003 0.04379 19 R19 0.03231 0.00545 -0.00002 0.04518 20 R20 -0.07799 -0.00692 -0.00004 0.04912 21 R21 -0.04069 -0.09365 -0.00001 0.05153 22 R22 0.00482 -0.00812 -0.00002 0.05616 23 R23 0.01954 0.00050 -0.00007 0.06030 24 R24 0.01288 -0.01491 -0.00006 0.06331 25 R25 0.01744 0.00939 0.00010 0.07030 26 R26 -0.08734 0.10856 0.00001 0.09028 27 A1 -0.00928 0.01264 -0.00005 0.09173 28 A2 0.00088 0.02359 -0.00010 0.09791 29 A3 0.00599 -0.03465 -0.00004 0.10227 30 A4 -0.03534 0.04173 0.00002 0.11211 31 A5 -0.00974 0.01366 0.00000 0.11355 32 A6 0.06427 -0.09178 -0.00011 0.11936 33 A7 0.00159 -0.00632 -0.00007 0.13068 34 A8 0.06724 -0.05509 0.00006 0.14407 35 A9 -0.01876 0.02045 -0.00002 0.15461 36 A10 -0.03594 0.01385 -0.00010 0.16177 37 A11 0.00739 -0.02267 0.00012 0.18314 38 A12 0.00990 0.01053 0.00011 0.19714 39 A13 0.00686 -0.01487 0.00035 0.20381 40 A14 0.01676 0.00624 -0.00013 0.28321 41 A15 -0.00332 0.00541 -0.00024 0.29316 42 A16 -0.02479 0.01587 -0.00005 0.32458 43 A17 0.00690 -0.02246 -0.00002 0.34413 44 A18 0.03518 0.01577 0.00002 0.36686 45 A19 0.00655 -0.01707 0.00010 0.38619 46 A20 -0.01861 0.02172 0.00001 0.39202 47 A21 -0.00454 -0.01752 -0.00008 0.39393 48 A22 -0.03059 0.03407 -0.00001 0.39894 49 A23 -0.00890 -0.00959 0.00002 0.40089 50 A24 0.07254 -0.02772 -0.00004 0.40696 51 A25 -0.00695 0.01821 -0.00003 0.40978 52 A26 0.06032 -0.02538 0.00003 0.41309 53 A27 -0.01509 -0.05616 0.00006 0.43600 54 A28 -0.01098 0.01802 -0.00003 0.44136 55 A29 0.00644 -0.03978 -0.00016 0.46724 56 A30 0.00275 0.02231 0.00002 0.49308 57 A31 -0.00678 0.04101 -0.00012 0.51105 58 A32 -0.04267 -0.00917 -0.00023 0.53069 59 A33 0.04045 0.00628 0.00010 0.58382 60 A34 0.00227 0.00314 0.00005 0.67141 61 A35 0.10075 -0.02287 0.00018 0.72800 62 A36 0.02720 -0.01295 0.00014 0.83844 63 A37 0.03992 -0.12187 0.00041 1.09437 64 A38 0.02180 0.01306 0.000001000.00000 65 A39 -0.09394 0.03564 0.000001000.00000 66 A40 -0.01251 0.03369 0.000001000.00000 67 A41 -0.03342 -0.02469 0.000001000.00000 68 A42 0.13262 -0.04714 0.000001000.00000 69 A43 0.10320 -0.02771 0.000001000.00000 70 A44 0.02154 0.01792 0.000001000.00000 71 A45 -0.05072 0.05181 0.000001000.00000 72 A46 -0.07483 -0.02239 0.000001000.00000 73 A47 -0.03275 -0.00941 0.000001000.00000 74 A48 0.02991 -0.00786 0.000001000.00000 75 A49 0.00275 0.01717 0.000001000.00000 76 A50 0.03253 -0.01242 0.000001000.00000 77 A51 -0.07726 0.00026 0.000001000.00000 78 D1 0.14547 -0.14514 0.000001000.00000 79 D2 0.01999 -0.00459 0.000001000.00000 80 D3 0.03521 -0.03389 0.000001000.00000 81 D4 0.13013 -0.13814 0.000001000.00000 82 D5 0.00465 0.00241 0.000001000.00000 83 D6 0.01988 -0.02689 0.000001000.00000 84 D7 -0.00503 0.02111 0.000001000.00000 85 D8 -0.01647 0.02707 0.000001000.00000 86 D9 0.01075 0.00826 0.000001000.00000 87 D10 -0.00069 0.01422 0.000001000.00000 88 D11 -0.12731 0.12663 0.000001000.00000 89 D12 -0.13599 0.10085 0.000001000.00000 90 D13 -0.13065 0.10020 0.000001000.00000 91 D14 -0.00429 -0.01268 0.000001000.00000 92 D15 -0.01297 -0.03846 0.000001000.00000 93 D16 -0.00764 -0.03912 0.000001000.00000 94 D17 -0.01837 -0.00596 0.000001000.00000 95 D18 -0.02705 -0.03174 0.000001000.00000 96 D19 -0.02171 -0.03240 0.000001000.00000 97 D20 -0.09314 0.03959 0.000001000.00000 98 D21 -0.01978 0.04053 0.000001000.00000 99 D22 -0.01240 0.02786 0.000001000.00000 100 D23 -0.08011 0.02239 0.000001000.00000 101 D24 -0.00675 0.02333 0.000001000.00000 102 D25 0.00063 0.01066 0.000001000.00000 103 D26 -0.09219 0.03658 0.000001000.00000 104 D27 -0.01883 0.03752 0.000001000.00000 105 D28 -0.01145 0.02484 0.000001000.00000 106 D29 -0.00608 0.00113 0.000001000.00000 107 D30 -0.00900 -0.02599 0.000001000.00000 108 D31 0.00939 -0.05112 0.000001000.00000 109 D32 0.00301 0.03134 0.000001000.00000 110 D33 0.00010 0.00423 0.000001000.00000 111 D34 0.01849 -0.02091 0.000001000.00000 112 D35 -0.00643 0.02987 0.000001000.00000 113 D36 -0.00935 0.00275 0.000001000.00000 114 D37 0.00904 -0.02238 0.000001000.00000 115 D38 0.13707 -0.12156 0.000001000.00000 116 D39 0.00989 -0.00218 0.000001000.00000 117 D40 0.02892 -0.08197 0.000001000.00000 118 D41 0.13932 -0.09139 0.000001000.00000 119 D42 0.01214 0.02800 0.000001000.00000 120 D43 0.03118 -0.05179 0.000001000.00000 121 D44 0.15079 -0.07246 0.000001000.00000 122 D45 0.02361 0.04693 0.000001000.00000 123 D46 0.04265 -0.03286 0.000001000.00000 124 D47 -0.07345 0.02850 0.000001000.00000 125 D48 -0.05357 -0.01862 0.000001000.00000 126 D49 -0.04934 0.00020 0.000001000.00000 127 D50 -0.14446 0.11502 0.000001000.00000 128 D51 -0.13334 0.11535 0.000001000.00000 129 D52 -0.01183 -0.00283 0.000001000.00000 130 D53 -0.00072 -0.00250 0.000001000.00000 131 D54 -0.02962 0.07464 0.000001000.00000 132 D55 -0.01850 0.07497 0.000001000.00000 133 D56 0.00474 0.03402 0.000001000.00000 134 D57 0.07233 0.02664 0.000001000.00000 135 D58 0.02649 -0.00523 0.000001000.00000 136 D59 0.01168 0.00890 0.000001000.00000 137 D60 0.07927 0.00152 0.000001000.00000 138 D61 0.03343 -0.03035 0.000001000.00000 139 D62 0.00788 0.00882 0.000001000.00000 140 D63 0.07547 0.00145 0.000001000.00000 141 D64 0.02963 -0.03043 0.000001000.00000 142 D65 0.16591 -0.05010 0.000001000.00000 143 D66 0.10680 -0.02230 0.000001000.00000 144 D67 0.03005 -0.00308 0.000001000.00000 145 D68 0.19456 -0.17245 0.000001000.00000 146 D69 0.11511 0.01356 0.000001000.00000 147 D70 0.03836 0.03278 0.000001000.00000 148 D71 0.20286 -0.13660 0.000001000.00000 149 D72 -0.04049 0.00252 0.000001000.00000 150 D73 -0.04733 -0.02585 0.000001000.00000 151 D74 0.00325 -0.02793 0.000001000.00000 152 D75 -0.14162 0.02785 0.000001000.00000 153 D76 0.08869 -0.05991 0.000001000.00000 154 D77 0.13716 -0.05357 0.000001000.00000 155 D78 -0.00771 0.00221 0.000001000.00000 156 D79 0.22260 -0.08555 0.000001000.00000 157 D80 -0.06579 0.12823 0.000001000.00000 158 D81 -0.21066 0.18401 0.000001000.00000 159 D82 0.01965 0.09625 0.000001000.00000 160 D83 -0.04006 0.03953 0.000001000.00000 161 D84 -0.02986 0.05252 0.000001000.00000 162 D85 -0.01695 -0.00066 0.000001000.00000 163 D86 -0.00675 0.01233 0.000001000.00000 164 D87 -0.22524 0.10552 0.000001000.00000 165 D88 -0.21504 0.11851 0.000001000.00000 166 D89 -0.14613 0.02184 0.000001000.00000 167 D90 0.08682 -0.09058 0.000001000.00000 168 D91 0.03561 -0.00114 0.000001000.00000 169 D92 0.02777 -0.01155 0.000001000.00000 RFO step: Lambda0=3.037169982D-07 Lambda=-3.12926218D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097150 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63157 -0.00005 0.00000 0.00012 0.00012 2.63169 R2 2.64088 0.00011 0.00000 -0.00010 -0.00010 2.64078 R3 2.07996 0.00000 0.00000 0.00000 0.00000 2.07995 R4 2.81617 0.00005 0.00000 0.00014 0.00014 2.81631 R5 2.08308 -0.00001 0.00000 0.00002 0.00002 2.08310 R6 4.09859 0.00007 0.00000 -0.00203 -0.00203 4.09656 R7 2.87787 -0.00001 0.00000 -0.00001 -0.00001 2.87786 R8 2.12817 0.00000 0.00000 -0.00003 -0.00003 2.12814 R9 2.12113 -0.00001 0.00000 0.00001 0.00001 2.12114 R10 2.81687 -0.00005 0.00000 -0.00016 -0.00016 2.81672 R11 2.12820 -0.00001 0.00000 -0.00002 -0.00002 2.12818 R12 2.12100 -0.00002 0.00000 -0.00002 -0.00002 2.12098 R13 2.63236 0.00009 0.00000 0.00008 0.00008 2.63245 R14 2.08327 0.00001 0.00000 -0.00001 -0.00001 2.08326 R15 4.07828 0.00037 0.00000 0.00098 0.00098 4.07926 R16 2.07993 0.00000 0.00000 0.00000 0.00000 2.07993 R17 4.24066 -0.00011 0.00000 -0.00150 -0.00150 4.23916 R18 2.81367 -0.00003 0.00000 0.00005 0.00005 2.81371 R19 2.66256 0.00023 0.00000 0.00042 0.00042 2.66298 R20 2.30628 0.00040 0.00000 0.00040 0.00040 2.30668 R21 2.66112 0.00002 0.00000 0.00004 0.00004 2.66116 R22 2.06497 -0.00001 0.00000 0.00004 0.00004 2.06501 R23 2.81488 0.00013 0.00000 -0.00006 -0.00006 2.81482 R24 2.06526 0.00007 0.00000 0.00007 0.00007 2.06533 R25 2.66233 -0.00003 0.00000 0.00003 0.00003 2.66236 R26 2.30647 0.00010 0.00000 -0.00003 -0.00003 2.30644 A1 2.06342 0.00000 0.00000 0.00003 0.00003 2.06345 A2 2.10729 0.00000 0.00000 -0.00005 -0.00005 2.10725 A3 2.09965 0.00001 0.00000 0.00007 0.00007 2.09972 A4 2.09412 0.00000 0.00000 -0.00019 -0.00019 2.09393 A5 2.09472 0.00000 0.00000 -0.00022 -0.00022 2.09450 A6 1.68452 0.00010 0.00000 0.00062 0.00062 1.68514 A7 2.02919 -0.00001 0.00000 -0.00015 -0.00016 2.02904 A8 1.65444 -0.00005 0.00000 -0.00005 -0.00005 1.65439 A9 1.71080 -0.00003 0.00000 0.00090 0.00090 1.71170 A10 1.98232 0.00002 0.00000 -0.00006 -0.00006 1.98226 A11 1.87511 0.00000 0.00000 0.00016 0.00016 1.87526 A12 1.92112 0.00000 0.00000 0.00007 0.00007 1.92120 A13 1.90344 -0.00001 0.00000 0.00025 0.00025 1.90369 A14 1.91937 -0.00002 0.00000 -0.00031 -0.00031 1.91906 A15 1.85773 0.00000 0.00000 -0.00010 -0.00010 1.85763 A16 1.98200 0.00001 0.00000 0.00002 0.00002 1.98202 A17 1.90375 0.00000 0.00000 -0.00001 -0.00001 1.90374 A18 1.91898 -0.00001 0.00000 -0.00006 -0.00006 1.91892 A19 1.87505 -0.00002 0.00000 0.00010 0.00010 1.87515 A20 1.92246 0.00000 0.00000 -0.00022 -0.00022 1.92224 A21 1.85680 0.00002 0.00000 0.00019 0.00019 1.85699 A22 2.09219 0.00001 0.00000 0.00011 0.00011 2.09231 A23 2.02878 0.00000 0.00000 -0.00005 -0.00005 2.02873 A24 1.65867 -0.00005 0.00000 0.00005 0.00005 1.65872 A25 2.09365 0.00000 0.00000 0.00002 0.00002 2.09367 A26 1.68866 0.00002 0.00000 -0.00037 -0.00037 1.68829 A27 1.71118 0.00001 0.00000 0.00012 0.00012 1.71131 A28 2.06338 -0.00003 0.00000 -0.00008 -0.00008 2.06330 A29 2.09970 0.00002 0.00000 0.00016 0.00016 2.09986 A30 2.10719 0.00001 0.00000 0.00000 0.00000 2.10719 A31 1.74079 0.00007 0.00000 0.00004 0.00004 1.74083 A32 1.90277 -0.00005 0.00000 -0.00020 -0.00020 1.90257 A33 2.35313 -0.00016 0.00000 -0.00113 -0.00113 2.35200 A34 2.02725 0.00021 0.00000 0.00133 0.00133 2.02858 A35 1.74374 0.00000 0.00000 -0.00092 -0.00092 1.74282 A36 1.87582 0.00002 0.00000 0.00046 0.00046 1.87629 A37 1.54423 -0.00004 0.00000 0.00110 0.00110 1.54533 A38 1.86787 0.00004 0.00000 0.00009 0.00009 1.86795 A39 2.10502 -0.00006 0.00000 -0.00050 -0.00050 2.10453 A40 2.20273 0.00002 0.00000 -0.00001 -0.00001 2.20272 A41 1.87929 -0.00005 0.00000 -0.00042 -0.00042 1.87887 A42 1.74114 0.00010 0.00000 0.00124 0.00124 1.74238 A43 1.55295 -0.00007 0.00000 -0.00159 -0.00159 1.55135 A44 1.86713 0.00001 0.00000 0.00007 0.00007 1.86720 A45 2.20197 -0.00001 0.00000 0.00012 0.00012 2.20209 A46 2.10116 0.00002 0.00000 0.00032 0.00032 2.10148 A47 1.90275 -0.00003 0.00000 -0.00004 -0.00004 1.90271 A48 2.35187 -0.00001 0.00000 -0.00003 -0.00003 2.35185 A49 2.02852 0.00004 0.00000 0.00006 0.00006 2.02858 A50 1.88419 0.00002 0.00000 0.00006 0.00006 1.88426 A51 1.81877 0.00005 0.00000 0.00089 0.00088 1.81965 D1 0.58498 -0.00001 0.00000 0.00040 0.00040 0.58539 D2 -2.95057 -0.00003 0.00000 -0.00126 -0.00126 -2.95183 D3 -1.14953 -0.00001 0.00000 0.00013 0.00013 -1.14940 D4 -2.72744 0.00002 0.00000 0.00074 0.00074 -2.72670 D5 0.02020 0.00000 0.00000 -0.00093 -0.00093 0.01927 D6 1.82123 0.00002 0.00000 0.00046 0.00046 1.82169 D7 0.00091 0.00000 0.00000 -0.00019 -0.00019 0.00072 D8 2.97175 0.00001 0.00000 0.00033 0.00033 2.97209 D9 -2.97063 -0.00003 0.00000 -0.00051 -0.00051 -2.97114 D10 0.00022 -0.00002 0.00000 0.00001 0.00001 0.00023 D11 -0.55717 -0.00002 0.00000 -0.00058 -0.00058 -0.55775 D12 1.54942 -0.00001 0.00000 -0.00020 -0.00020 1.54922 D13 -2.71782 -0.00001 0.00000 -0.00019 -0.00019 -2.71802 D14 2.96410 0.00000 0.00000 0.00104 0.00104 2.96514 D15 -1.21250 0.00000 0.00000 0.00142 0.00142 -1.21107 D16 0.80344 0.00000 0.00000 0.00143 0.00143 0.80487 D17 1.19446 0.00007 0.00000 0.00008 0.00008 1.19454 D18 -2.98213 0.00007 0.00000 0.00046 0.00046 -2.98167 D19 -0.96620 0.00007 0.00000 0.00047 0.00047 -0.96573 D20 -0.93971 -0.00008 0.00000 -0.00117 -0.00117 -0.94088 D21 1.00637 -0.00003 0.00000 -0.00131 -0.00131 1.00506 D22 -3.04851 -0.00001 0.00000 -0.00081 -0.00081 -3.04932 D23 -3.05075 -0.00009 0.00000 -0.00108 -0.00108 -3.05183 D24 -1.10467 -0.00003 0.00000 -0.00121 -0.00121 -1.10589 D25 1.12363 -0.00002 0.00000 -0.00071 -0.00071 1.12292 D26 1.18334 -0.00006 0.00000 -0.00106 -0.00106 1.18228 D27 3.12942 -0.00001 0.00000 -0.00119 -0.00119 3.12823 D28 -0.92547 0.00001 0.00000 -0.00069 -0.00069 -0.92616 D29 -0.00523 0.00001 0.00000 0.00053 0.00053 -0.00470 D30 2.08527 -0.00001 0.00000 0.00066 0.00066 2.08593 D31 -2.16807 0.00001 0.00000 0.00086 0.00086 -2.16721 D32 -2.09579 0.00000 0.00000 0.00020 0.00020 -2.09559 D33 -0.00529 -0.00002 0.00000 0.00033 0.00033 -0.00496 D34 2.02456 0.00000 0.00000 0.00052 0.00052 2.02508 D35 2.15638 0.00001 0.00000 0.00035 0.00035 2.15673 D36 -2.03630 -0.00001 0.00000 0.00048 0.00048 -2.03582 D37 -0.00645 0.00001 0.00000 0.00067 0.00067 -0.00578 D38 0.56561 -0.00001 0.00000 -0.00028 -0.00028 0.56533 D39 -2.96522 0.00002 0.00000 -0.00005 -0.00005 -2.96527 D40 -1.19303 -0.00001 0.00000 0.00011 0.00011 -1.19292 D41 -1.54113 0.00000 0.00000 -0.00035 -0.00035 -1.54147 D42 1.21123 0.00002 0.00000 -0.00011 -0.00011 1.21111 D43 2.98341 0.00000 0.00000 0.00004 0.00004 2.98346 D44 2.72655 -0.00002 0.00000 -0.00051 -0.00051 2.72604 D45 -0.80428 0.00001 0.00000 -0.00028 -0.00028 -0.80456 D46 0.96791 -0.00001 0.00000 -0.00012 -0.00012 0.96779 D47 1.60730 -0.00005 0.00000 0.00038 0.00038 1.60768 D48 -0.58977 -0.00005 0.00000 0.00055 0.00055 -0.58922 D49 -2.61675 -0.00004 0.00000 0.00044 0.00044 -2.61631 D50 -0.58884 0.00000 0.00000 0.00009 0.00009 -0.58876 D51 2.72426 -0.00001 0.00000 -0.00045 -0.00045 2.72381 D52 2.95650 -0.00002 0.00000 -0.00014 -0.00014 2.95636 D53 -0.01359 -0.00003 0.00000 -0.00068 -0.00068 -0.01427 D54 1.15272 -0.00005 0.00000 -0.00006 -0.00006 1.15266 D55 -1.81736 -0.00005 0.00000 -0.00060 -0.00060 -1.81796 D56 1.10737 -0.00001 0.00000 -0.00118 -0.00118 1.10619 D57 3.05266 0.00002 0.00000 -0.00072 -0.00072 3.05194 D58 -1.12421 0.00004 0.00000 -0.00060 -0.00060 -1.12481 D59 -1.00320 -0.00002 0.00000 -0.00124 -0.00124 -1.00444 D60 0.94209 0.00002 0.00000 -0.00078 -0.00078 0.94130 D61 3.04840 0.00003 0.00000 -0.00066 -0.00066 3.04774 D62 -3.12621 -0.00003 0.00000 -0.00120 -0.00120 -3.12741 D63 -1.18093 0.00001 0.00000 -0.00074 -0.00074 -1.18167 D64 0.92539 0.00002 0.00000 -0.00062 -0.00062 0.92477 D65 -0.34763 -0.00001 0.00000 -0.00169 -0.00170 -0.34933 D66 1.94587 0.00008 0.00000 -0.00010 -0.00010 1.94578 D67 -0.00642 0.00004 0.00000 -0.00026 -0.00026 -0.00668 D68 -2.69444 0.00002 0.00000 0.00054 0.00054 -2.69390 D69 -1.20477 0.00001 0.00000 -0.00018 -0.00018 -1.20495 D70 3.12612 -0.00003 0.00000 -0.00035 -0.00035 3.12577 D71 0.43811 -0.00005 0.00000 0.00045 0.00045 0.43856 D72 0.01050 -0.00004 0.00000 0.00111 0.00111 0.01162 D73 -3.12394 0.00001 0.00000 0.00120 0.00120 -3.12274 D74 -0.00187 0.00005 0.00000 0.00142 0.00141 -0.00046 D75 -1.85993 -0.00005 0.00000 0.00016 0.00016 -1.85977 D76 1.78021 -0.00009 0.00000 -0.00099 -0.00099 1.77922 D77 1.85800 0.00007 0.00000 0.00061 0.00061 1.85860 D78 -0.00006 -0.00002 0.00000 -0.00065 -0.00065 -0.00071 D79 -2.64311 -0.00006 0.00000 -0.00180 -0.00180 -2.64491 D80 -1.76993 0.00007 0.00000 -0.00041 -0.00041 -1.77034 D81 2.65520 -0.00003 0.00000 -0.00167 -0.00167 2.65354 D82 0.01215 -0.00007 0.00000 -0.00282 -0.00282 0.00933 D83 -1.94828 0.00001 0.00000 0.00130 0.00130 -1.94698 D84 1.20355 0.00000 0.00000 0.00185 0.00185 1.20540 D85 0.00652 0.00000 0.00000 0.00136 0.00136 0.00788 D86 -3.12483 -0.00001 0.00000 0.00191 0.00191 -3.12292 D87 2.68415 0.00003 0.00000 0.00236 0.00236 2.68651 D88 -0.44721 0.00002 0.00000 0.00292 0.00292 -0.44429 D89 -1.26760 0.00009 0.00000 0.00262 0.00262 -1.26498 D90 2.43275 0.00005 0.00000 0.00140 0.00141 2.43416 D91 -0.01054 0.00003 0.00000 -0.00152 -0.00152 -0.01206 D92 3.12295 0.00003 0.00000 -0.00196 -0.00196 3.12099 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.005981 0.001800 NO RMS Displacement 0.000971 0.001200 YES Predicted change in Energy=-1.412742D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570394 1.136545 0.461713 2 6 0 -0.269169 1.139194 -0.034504 3 6 0 0.634508 2.289203 0.251727 4 6 0 -0.094175 3.620932 0.373104 5 6 0 -1.567689 3.514018 0.175513 6 6 0 -2.238834 2.358933 0.570326 7 1 0 0.078521 4.042458 1.403048 8 1 0 0.339786 4.362085 -0.349454 9 1 0 1.163706 2.069567 1.221242 10 1 0 1.430974 2.358769 -0.536130 11 1 0 0.220921 0.188597 -0.301533 12 1 0 -2.114289 0.191084 0.609168 13 1 0 -3.314000 2.385283 0.804323 14 1 0 -2.117134 4.465139 0.081749 15 6 0 -1.791469 0.773873 -2.394713 16 6 0 -0.770004 1.796952 -2.038479 17 6 0 -1.442661 3.028849 -1.924193 18 6 0 -2.880794 2.767527 -2.210911 19 8 0 -3.053242 1.395477 -2.480416 20 8 0 -1.763922 -0.424778 -2.623725 21 8 0 -3.885099 3.458774 -2.267535 22 1 0 0.277549 1.656834 -2.316173 23 1 0 -1.013279 4.017460 -2.105215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392632 0.000000 3 C 2.496860 1.490330 0.000000 4 C 2.891237 2.521069 1.522897 0.000000 5 C 2.394639 2.714783 2.521042 1.490542 0.000000 6 C 1.397441 2.394402 2.891793 2.496217 1.393031 7 H 3.471219 3.258279 2.169923 1.126185 2.120400 8 H 3.835477 3.295002 2.178329 1.122372 2.152502 9 H 2.987092 2.120289 1.126166 2.169870 3.261979 10 H 3.390830 2.151622 1.122459 2.178495 3.291354 11 H 2.165631 1.102328 2.211266 3.512171 3.805933 12 H 1.100665 2.172026 3.476458 3.987536 3.395397 13 H 2.171841 3.395197 3.988147 3.475637 2.172337 14 H 3.394530 3.806625 3.512140 2.211320 1.102412 15 C 2.887831 2.832214 3.896823 4.318259 3.763580 16 C 2.706976 2.167809 2.731302 3.098287 2.913139 17 C 3.047897 2.918698 3.097795 2.728836 2.158654 18 C 3.394137 3.769456 4.318649 3.894956 2.824273 19 O 3.304845 3.714731 4.675773 4.674537 3.707970 20 O 3.463396 3.374072 4.624542 5.304414 4.836151 21 O 4.266076 4.841676 5.304849 4.622810 3.367778 22 H 3.376720 2.402678 2.668599 3.350831 3.614212 23 H 3.898611 3.622976 3.355183 2.672836 2.400530 6 7 8 9 10 6 C 0.000000 7 H 2.982921 0.000000 8 H 3.392328 1.800467 0.000000 9 H 3.476306 2.258977 2.898545 0.000000 10 H 3.832980 2.902472 2.288845 1.800951 0.000000 11 H 3.394244 4.216410 4.175455 2.597255 2.495778 12 H 2.171772 4.502416 4.933426 3.827347 4.310389 13 H 1.100650 3.822814 4.311507 4.508143 4.930750 14 H 2.165553 2.597189 2.496600 4.219137 4.172246 15 C 3.391756 5.348223 4.647644 4.846340 4.043558 16 C 3.046170 4.195998 3.265631 3.799912 2.723416 17 C 2.702833 3.796304 2.726616 4.196085 3.260905 18 C 2.883460 4.841869 4.047194 5.350215 4.643632 19 O 3.301293 5.647631 4.985419 5.651488 4.981603 20 O 4.263397 6.290127 5.701925 5.438431 4.723722 21 O 3.460245 5.433613 4.727014 6.292209 5.698105 22 H 3.893200 4.423055 3.345181 3.670003 2.234201 23 H 3.378050 3.674311 2.243268 4.427061 3.344796 11 12 13 14 15 11 H 0.000000 12 H 2.506510 0.000000 13 H 4.306277 2.508367 0.000000 14 H 4.888990 4.306475 2.506073 0.000000 15 C 2.962037 3.076875 3.892117 4.456946 0.000000 16 C 2.566266 3.375789 3.859997 3.664608 1.488954 17 C 3.669818 3.862889 3.370592 2.557665 2.329801 18 C 4.462874 3.895951 3.070084 2.953194 2.279269 19 O 4.113908 3.446407 3.440526 4.106557 1.409187 20 O 3.115832 3.309629 4.695818 5.599611 1.220644 21 O 5.605232 4.699893 3.303763 3.107669 3.407074 22 H 2.493532 4.053016 4.813248 4.401263 2.250917 23 H 4.408709 4.818844 4.052497 2.490327 3.348170 16 17 18 19 20 16 C 0.000000 17 C 1.408225 0.000000 18 C 2.329632 1.489539 0.000000 19 O 2.360014 2.360352 1.408862 0.000000 20 O 2.503292 3.538375 3.407144 2.235221 0.000000 21 O 3.538069 2.503642 1.220515 2.234837 4.439396 22 H 1.092755 2.234993 3.349605 3.345064 2.931775 23 H 2.234792 1.092927 2.249693 3.343205 4.534953 21 22 23 21 O 0.000000 22 H 4.536187 0.000000 23 H 2.930158 2.698758 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842536 -0.699007 1.434774 2 6 0 1.306539 -1.357175 0.298579 3 6 0 2.404238 -0.758591 -0.512492 4 6 0 2.401623 0.764303 -0.511304 5 6 0 1.297803 1.357593 0.295728 6 6 0 0.838374 0.698428 1.433692 7 1 0 3.373051 1.133701 -0.077523 8 1 0 2.359026 1.147936 -1.565216 9 1 0 3.379070 -1.125259 -0.084115 10 1 0 2.356861 -1.140908 -1.566771 11 1 0 1.158905 -2.444401 0.192409 12 1 0 0.342804 -1.255276 2.242422 13 1 0 0.335565 1.253080 2.240522 14 1 0 1.147040 2.444574 0.190583 15 6 0 -1.464573 -1.140685 -0.245029 16 6 0 -0.277064 -0.703745 -1.029814 17 6 0 -0.277144 0.704480 -1.028195 18 6 0 -1.465996 1.138582 -0.242759 19 8 0 -2.151206 -0.001742 0.220965 20 8 0 -1.945923 -2.221367 0.055635 21 8 0 -1.949537 2.218027 0.058313 22 1 0 0.145069 -1.348317 -1.804698 23 1 0 0.137928 1.350431 -1.805982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580300 0.8593132 0.6515436 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 468.7138739961 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000066 -0.000047 -0.000223 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514995835890E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038052 -0.000058434 -0.000027731 2 6 -0.000034409 -0.000006618 0.000062156 3 6 0.000037738 -0.000021370 -0.000049577 4 6 0.000078073 0.000054969 -0.000007927 5 6 0.000015122 0.000154267 0.000416858 6 6 -0.000078207 0.000006196 0.000033940 7 1 -0.000015340 -0.000026260 0.000003665 8 1 -0.000087858 -0.000029872 -0.000111189 9 1 0.000005291 0.000004601 -0.000012158 10 1 -0.000014432 0.000005128 -0.000004027 11 1 -0.000028294 0.000009031 -0.000038932 12 1 0.000013452 0.000000336 0.000027771 13 1 0.000008441 0.000006227 0.000031302 14 1 -0.000009836 0.000001024 -0.000047228 15 6 -0.000010322 -0.000105434 0.000117553 16 6 0.000037566 0.000066506 0.000014855 17 6 -0.000078186 -0.000105206 -0.000480047 18 6 0.000035040 -0.000140341 -0.000076135 19 8 0.000086242 -0.000063279 -0.000139018 20 8 -0.000061441 0.000164502 -0.000012668 21 8 -0.000099930 0.000060679 0.000034940 22 1 0.000004664 -0.000018018 0.000030932 23 1 0.000158575 0.000041365 0.000232663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480047 RMS 0.000102354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328838 RMS 0.000044756 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 29 30 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 --- -0.06951 0.00068 0.00454 0.00684 0.01055 Eigenvalues --- 0.01169 0.01307 0.01761 0.02252 0.02508 Eigenvalues --- 0.02831 0.02984 0.03392 0.03712 0.03760 Eigenvalues --- 0.04044 0.04199 0.04380 0.04512 0.04893 Eigenvalues --- 0.05152 0.05613 0.05944 0.06297 0.06929 Eigenvalues --- 0.09031 0.09143 0.09708 0.10214 0.11207 Eigenvalues --- 0.11355 0.12025 0.13026 0.14367 0.15450 Eigenvalues --- 0.16167 0.18348 0.19600 0.20072 0.28262 Eigenvalues --- 0.29358 0.32507 0.34413 0.36693 0.38615 Eigenvalues --- 0.39203 0.39371 0.39894 0.40087 0.40688 Eigenvalues --- 0.40987 0.41308 0.43624 0.44141 0.46693 Eigenvalues --- 0.49305 0.51058 0.52984 0.58354 0.67137 Eigenvalues --- 0.72744 0.83802 1.095731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D68 D88 D81 1 0.59219 0.39244 -0.16912 0.16532 0.16530 R17 D1 D87 D4 D71 1 0.15032 -0.14284 0.14090 -0.13320 -0.12886 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01972 -0.10435 0.00012 -0.06951 2 R2 -0.02376 0.08564 -0.00003 0.00068 3 R3 0.00389 0.00267 -0.00001 0.00454 4 R4 0.05574 -0.01690 0.00009 0.00684 5 R5 0.00576 0.00108 0.00001 0.01055 6 R6 -0.02566 0.59219 0.00000 0.01169 7 R7 0.07184 -0.00099 0.00000 0.01307 8 R8 0.00892 0.00431 0.00000 0.01761 9 R9 0.00883 0.00054 0.00000 0.02252 10 R10 0.02405 -0.02319 0.00001 0.02508 11 R11 0.00891 0.00762 0.00000 0.02831 12 R12 -0.01154 -0.01257 0.00000 0.02984 13 R13 0.01789 -0.10233 -0.00001 0.03392 14 R14 0.00575 -0.00197 0.00002 0.03712 15 R15 0.06543 0.39244 -0.00004 0.03760 16 R16 0.00390 0.00461 -0.00002 0.04044 17 R17 0.44680 0.15032 0.00000 0.04199 18 R18 0.03250 0.01092 0.00000 0.04380 19 R19 0.03233 0.00614 -0.00001 0.04512 20 R20 -0.07802 -0.00547 0.00002 0.04893 21 R21 -0.04066 -0.09319 -0.00002 0.05152 22 R22 0.00483 -0.00795 0.00003 0.05613 23 R23 0.01956 -0.00166 0.00005 0.05944 24 R24 0.01289 -0.01543 -0.00004 0.06297 25 R25 0.01742 0.01074 0.00006 0.06929 26 R26 -0.08740 0.10807 0.00000 0.09031 27 A1 -0.00929 0.01322 -0.00005 0.09143 28 A2 0.00089 0.02335 -0.00009 0.09708 29 A3 0.00599 -0.03459 -0.00004 0.10214 30 A4 -0.03540 0.04045 0.00002 0.11207 31 A5 -0.00981 0.01051 0.00000 0.11355 32 A6 0.06432 -0.08878 0.00004 0.12025 33 A7 0.00149 -0.00784 -0.00005 0.13026 34 A8 0.06730 -0.05562 0.00009 0.14367 35 A9 -0.01874 0.03405 -0.00006 0.15450 36 A10 -0.03594 0.01326 -0.00001 0.16167 37 A11 0.00740 -0.02192 -0.00002 0.18348 38 A12 0.00990 0.01141 -0.00012 0.19600 39 A13 0.00689 -0.01209 -0.00013 0.20072 40 A14 0.01674 0.00352 -0.00016 0.28262 41 A15 -0.00333 0.00442 0.00000 0.29358 42 A16 -0.02480 0.01672 -0.00023 0.32507 43 A17 0.00690 -0.02315 -0.00003 0.34413 44 A18 0.03515 0.01513 0.00010 0.36693 45 A19 0.00656 -0.01600 0.00002 0.38615 46 A20 -0.01858 0.02107 0.00000 0.39203 47 A21 -0.00453 -0.01747 -0.00008 0.39371 48 A22 -0.03060 0.03506 -0.00002 0.39894 49 A23 -0.00890 -0.01048 0.00003 0.40087 50 A24 0.07261 -0.02637 -0.00011 0.40688 51 A25 -0.00693 0.01958 0.00006 0.40987 52 A26 0.06032 -0.03054 0.00001 0.41308 53 A27 -0.01516 -0.05603 -0.00009 0.43624 54 A28 -0.01099 0.01800 0.00003 0.44141 55 A29 0.00646 -0.03928 -0.00010 0.46693 56 A30 0.00276 0.02278 -0.00001 0.49305 57 A31 -0.00666 0.03746 -0.00014 0.51058 58 A32 -0.04262 -0.01001 -0.00010 0.52984 59 A33 0.04037 -0.00173 0.00009 0.58354 60 A34 0.00231 0.01201 0.00003 0.67137 61 A35 0.10060 -0.03507 0.00013 0.72744 62 A36 0.02728 -0.00811 0.00013 0.83802 63 A37 0.04002 -0.10786 -0.00018 1.09573 64 A38 0.02174 0.01259 0.000001000.00000 65 A39 -0.09396 0.03349 0.000001000.00000 66 A40 -0.01260 0.03208 0.000001000.00000 67 A41 -0.03355 -0.02896 0.000001000.00000 68 A42 0.13265 -0.03713 0.000001000.00000 69 A43 0.10311 -0.04510 0.000001000.00000 70 A44 0.02159 0.01899 0.000001000.00000 71 A45 -0.05057 0.05635 0.000001000.00000 72 A46 -0.07474 -0.02112 0.000001000.00000 73 A47 -0.03274 -0.00968 0.000001000.00000 74 A48 0.02995 -0.00748 0.000001000.00000 75 A49 0.00271 0.01696 0.000001000.00000 76 A50 0.03255 -0.01222 0.000001000.00000 77 A51 -0.07716 0.00881 0.000001000.00000 78 D1 0.14554 -0.14284 0.000001000.00000 79 D2 0.01997 -0.02039 0.000001000.00000 80 D3 0.03522 -0.03254 0.000001000.00000 81 D4 0.13018 -0.13320 0.000001000.00000 82 D5 0.00461 -0.01076 0.000001000.00000 83 D6 0.01986 -0.02290 0.000001000.00000 84 D7 -0.00505 0.01862 0.000001000.00000 85 D8 -0.01648 0.03087 0.000001000.00000 86 D9 0.01075 0.00318 0.000001000.00000 87 D10 -0.00068 0.01543 0.000001000.00000 88 D11 -0.12737 0.12389 0.000001000.00000 89 D12 -0.13603 0.10175 0.000001000.00000 90 D13 -0.13070 0.10079 0.000001000.00000 91 D14 -0.00427 0.00237 0.000001000.00000 92 D15 -0.01293 -0.01977 0.000001000.00000 93 D16 -0.00759 -0.02073 0.000001000.00000 94 D17 -0.01837 -0.00574 0.000001000.00000 95 D18 -0.02703 -0.02787 0.000001000.00000 96 D19 -0.02170 -0.02883 0.000001000.00000 97 D20 -0.09314 0.03143 0.000001000.00000 98 D21 -0.01990 0.02840 0.000001000.00000 99 D22 -0.01244 0.02013 0.000001000.00000 100 D23 -0.08013 0.01519 0.000001000.00000 101 D24 -0.00689 0.01215 0.000001000.00000 102 D25 0.00057 0.00389 0.000001000.00000 103 D26 -0.09219 0.02880 0.000001000.00000 104 D27 -0.01894 0.02576 0.000001000.00000 105 D28 -0.01149 0.01749 0.000001000.00000 106 D29 -0.00605 0.00494 0.000001000.00000 107 D30 -0.00896 -0.02074 0.000001000.00000 108 D31 0.00942 -0.04657 0.000001000.00000 109 D32 0.00304 0.03264 0.000001000.00000 110 D33 0.00012 0.00695 0.000001000.00000 111 D34 0.01850 -0.01887 0.000001000.00000 112 D35 -0.00640 0.03229 0.000001000.00000 113 D36 -0.00931 0.00660 0.000001000.00000 114 D37 0.00907 -0.01922 0.000001000.00000 115 D38 0.13710 -0.12531 0.000001000.00000 116 D39 0.00993 -0.00155 0.000001000.00000 117 D40 0.02892 -0.08067 0.000001000.00000 118 D41 0.13936 -0.09554 0.000001000.00000 119 D42 0.01218 0.02821 0.000001000.00000 120 D43 0.03118 -0.05090 0.000001000.00000 121 D44 0.15081 -0.07694 0.000001000.00000 122 D45 0.02363 0.04681 0.000001000.00000 123 D46 0.04262 -0.03230 0.000001000.00000 124 D47 -0.07342 0.03541 0.000001000.00000 125 D48 -0.05351 -0.01185 0.000001000.00000 126 D49 -0.04931 0.00598 0.000001000.00000 127 D50 -0.14451 0.11825 0.000001000.00000 128 D51 -0.13340 0.11225 0.000001000.00000 129 D52 -0.01188 -0.00362 0.000001000.00000 130 D53 -0.00076 -0.00963 0.000001000.00000 131 D54 -0.02958 0.07654 0.000001000.00000 132 D55 -0.01846 0.07053 0.000001000.00000 133 D56 0.00462 0.02206 0.000001000.00000 134 D57 0.07221 0.01859 0.000001000.00000 135 D58 0.02636 -0.01446 0.000001000.00000 136 D59 0.01160 -0.00345 0.000001000.00000 137 D60 0.07919 -0.00691 0.000001000.00000 138 D61 0.03333 -0.03997 0.000001000.00000 139 D62 0.00778 -0.00377 0.000001000.00000 140 D63 0.07537 -0.00723 0.000001000.00000 141 D64 0.02951 -0.04029 0.000001000.00000 142 D65 0.16592 -0.07075 0.000001000.00000 143 D66 0.10672 -0.02771 0.000001000.00000 144 D67 0.03001 -0.00876 0.000001000.00000 145 D68 0.19448 -0.16912 0.000001000.00000 146 D69 0.11512 0.01254 0.000001000.00000 147 D70 0.03841 0.03150 0.000001000.00000 148 D71 0.20288 -0.12886 0.000001000.00000 149 D72 -0.04038 0.02123 0.000001000.00000 150 D73 -0.04731 -0.01058 0.000001000.00000 151 D74 0.00334 -0.01496 0.000001000.00000 152 D75 -0.14151 0.03085 0.000001000.00000 153 D76 0.08871 -0.07141 0.000001000.00000 154 D77 0.13711 -0.05254 0.000001000.00000 155 D78 -0.00775 -0.00673 0.000001000.00000 156 D79 0.22247 -0.10900 0.000001000.00000 157 D80 -0.06588 0.11949 0.000001000.00000 158 D81 -0.21074 0.16530 0.000001000.00000 159 D82 0.01948 0.06304 0.000001000.00000 160 D83 -0.03997 0.06065 0.000001000.00000 161 D84 -0.02972 0.08507 0.000001000.00000 162 D85 -0.01688 0.02013 0.000001000.00000 163 D86 -0.00664 0.04455 0.000001000.00000 164 D87 -0.22510 0.14090 0.000001000.00000 165 D88 -0.21486 0.16532 0.000001000.00000 166 D89 -0.14614 0.05087 0.000001000.00000 167 D90 0.08681 -0.07792 0.000001000.00000 168 D91 0.03550 -0.02543 0.000001000.00000 169 D92 0.02764 -0.04489 0.000001000.00000 RFO step: Lambda0=2.058558684D-07 Lambda=-4.08406216D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00411417 RMS(Int)= 0.00001325 Iteration 2 RMS(Cart)= 0.00001437 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63169 0.00000 0.00000 0.00056 0.00056 2.63226 R2 2.64078 0.00007 0.00000 -0.00024 -0.00024 2.64054 R3 2.07995 0.00000 0.00000 -0.00004 -0.00004 2.07992 R4 2.81631 0.00002 0.00000 0.00022 0.00022 2.81653 R5 2.08310 -0.00001 0.00000 0.00004 0.00004 2.08314 R6 4.09656 0.00004 0.00000 -0.00449 -0.00449 4.09207 R7 2.87786 0.00001 0.00000 0.00005 0.00005 2.87790 R8 2.12814 -0.00001 0.00000 -0.00002 -0.00002 2.12812 R9 2.12114 -0.00001 0.00000 -0.00006 -0.00006 2.12108 R10 2.81672 0.00001 0.00000 0.00021 0.00021 2.81692 R11 2.12818 -0.00001 0.00000 -0.00013 -0.00013 2.12805 R12 2.12098 -0.00001 0.00000 0.00013 0.00013 2.12111 R13 2.63245 0.00006 0.00000 0.00005 0.00005 2.63249 R14 2.08326 0.00001 0.00000 -0.00003 -0.00003 2.08323 R15 4.07926 0.00033 0.00000 0.00235 0.00234 4.08161 R16 2.07993 0.00000 0.00000 -0.00003 -0.00003 2.07990 R17 4.23916 -0.00011 0.00000 -0.00993 -0.00993 4.22923 R18 2.81371 0.00001 0.00000 0.00013 0.00013 2.81384 R19 2.66298 -0.00010 0.00000 -0.00069 -0.00069 2.66229 R20 2.30668 -0.00016 0.00000 -0.00034 -0.00034 2.30635 R21 2.66116 -0.00001 0.00000 0.00020 0.00020 2.66136 R22 2.06501 0.00000 0.00000 0.00010 0.00010 2.06511 R23 2.81482 0.00008 0.00000 -0.00012 -0.00012 2.81470 R24 2.06533 0.00004 0.00000 -0.00006 -0.00006 2.06527 R25 2.66236 -0.00001 0.00000 0.00007 0.00007 2.66243 R26 2.30644 0.00011 0.00000 0.00025 0.00025 2.30668 A1 2.06345 0.00000 0.00000 -0.00012 -0.00013 2.06332 A2 2.10725 0.00000 0.00000 -0.00001 -0.00001 2.10723 A3 2.09972 0.00000 0.00000 0.00016 0.00016 2.09988 A4 2.09393 0.00000 0.00000 -0.00099 -0.00100 2.09293 A5 2.09450 0.00000 0.00000 -0.00037 -0.00037 2.09412 A6 1.68514 0.00009 0.00000 0.00162 0.00163 1.68677 A7 2.02904 0.00000 0.00000 0.00023 0.00023 2.02926 A8 1.65439 -0.00005 0.00000 0.00078 0.00077 1.65517 A9 1.71170 -0.00004 0.00000 0.00053 0.00053 1.71223 A10 1.98226 0.00001 0.00000 -0.00028 -0.00029 1.98197 A11 1.87526 0.00000 0.00000 -0.00016 -0.00015 1.87511 A12 1.92120 -0.00001 0.00000 0.00036 0.00036 1.92156 A13 1.90369 -0.00001 0.00000 0.00019 0.00019 1.90388 A14 1.91906 0.00000 0.00000 -0.00019 -0.00019 1.91887 A15 1.85763 0.00000 0.00000 0.00011 0.00011 1.85774 A16 1.98202 0.00000 0.00000 0.00011 0.00010 1.98212 A17 1.90374 0.00001 0.00000 0.00023 0.00024 1.90398 A18 1.91892 -0.00001 0.00000 -0.00048 -0.00047 1.91845 A19 1.87515 -0.00002 0.00000 0.00041 0.00042 1.87557 A20 1.92224 0.00001 0.00000 -0.00051 -0.00052 1.92172 A21 1.85699 0.00001 0.00000 0.00028 0.00028 1.85728 A22 2.09231 0.00001 0.00000 0.00107 0.00107 2.09337 A23 2.02873 0.00000 0.00000 -0.00036 -0.00036 2.02837 A24 1.65872 -0.00007 0.00000 -0.00094 -0.00095 1.65777 A25 2.09367 0.00000 0.00000 -0.00002 -0.00002 2.09365 A26 1.68829 0.00004 0.00000 -0.00104 -0.00104 1.68725 A27 1.71131 0.00001 0.00000 0.00025 0.00026 1.71156 A28 2.06330 -0.00003 0.00000 -0.00001 -0.00002 2.06329 A29 2.09986 0.00001 0.00000 0.00013 0.00013 2.09999 A30 2.10719 0.00002 0.00000 -0.00005 -0.00005 2.10714 A31 1.74083 0.00006 0.00000 0.00319 0.00318 1.74400 A32 1.90257 0.00005 0.00000 0.00027 0.00026 1.90284 A33 2.35200 0.00005 0.00000 0.00104 0.00104 2.35304 A34 2.02858 -0.00010 0.00000 -0.00131 -0.00131 2.02727 A35 1.74282 0.00004 0.00000 -0.00294 -0.00293 1.73990 A36 1.87629 0.00002 0.00000 0.00174 0.00173 1.87801 A37 1.54533 -0.00005 0.00000 0.00280 0.00281 1.54813 A38 1.86795 -0.00002 0.00000 -0.00026 -0.00026 1.86770 A39 2.10453 -0.00001 0.00000 -0.00056 -0.00056 2.10396 A40 2.20272 0.00003 0.00000 -0.00021 -0.00022 2.20250 A41 1.87887 -0.00004 0.00000 -0.00169 -0.00170 1.87717 A42 1.74238 0.00009 0.00000 0.00418 0.00418 1.74656 A43 1.55135 -0.00005 0.00000 -0.00405 -0.00405 1.54731 A44 1.86720 -0.00003 0.00000 -0.00002 -0.00002 1.86718 A45 2.20209 0.00000 0.00000 0.00079 0.00078 2.20287 A46 2.10148 0.00004 0.00000 0.00036 0.00037 2.10186 A47 1.90271 0.00000 0.00000 0.00002 0.00002 1.90273 A48 2.35185 0.00000 0.00000 0.00004 0.00004 2.35188 A49 2.02858 0.00000 0.00000 -0.00007 -0.00007 2.02851 A50 1.88426 -0.00001 0.00000 -0.00003 -0.00003 1.88423 A51 1.81965 0.00005 0.00000 0.00002 -0.00001 1.81964 D1 0.58539 0.00000 0.00000 0.00188 0.00188 0.58727 D2 -2.95183 0.00000 0.00000 -0.00134 -0.00134 -2.95317 D3 -1.14940 0.00000 0.00000 0.00020 0.00020 -1.14920 D4 -2.72670 0.00001 0.00000 0.00204 0.00203 -2.72467 D5 0.01927 0.00001 0.00000 -0.00119 -0.00119 0.01808 D6 1.82169 0.00001 0.00000 0.00035 0.00035 1.82205 D7 0.00072 0.00000 0.00000 0.00080 0.00080 0.00152 D8 2.97209 0.00000 0.00000 0.00122 0.00122 2.97331 D9 -2.97114 -0.00001 0.00000 0.00067 0.00067 -2.97047 D10 0.00023 -0.00001 0.00000 0.00108 0.00108 0.00132 D11 -0.55775 -0.00001 0.00000 -0.00682 -0.00682 -0.56457 D12 1.54922 -0.00002 0.00000 -0.00688 -0.00687 1.54235 D13 -2.71802 -0.00002 0.00000 -0.00664 -0.00664 -2.72465 D14 2.96514 -0.00001 0.00000 -0.00360 -0.00360 2.96154 D15 -1.21107 -0.00002 0.00000 -0.00365 -0.00365 -1.21473 D16 0.80487 -0.00001 0.00000 -0.00342 -0.00342 0.80146 D17 1.19454 0.00007 0.00000 -0.00464 -0.00464 1.18990 D18 -2.98167 0.00006 0.00000 -0.00469 -0.00470 -2.98637 D19 -0.96573 0.00006 0.00000 -0.00446 -0.00446 -0.97019 D20 -0.94088 -0.00003 0.00000 -0.00470 -0.00470 -0.94559 D21 1.00506 -0.00003 0.00000 -0.00564 -0.00564 0.99942 D22 -3.04932 -0.00001 0.00000 -0.00444 -0.00443 -3.05376 D23 -3.05183 -0.00004 0.00000 -0.00410 -0.00410 -3.05593 D24 -1.10589 -0.00003 0.00000 -0.00504 -0.00504 -1.11093 D25 1.12292 -0.00002 0.00000 -0.00384 -0.00383 1.11908 D26 1.18228 -0.00002 0.00000 -0.00458 -0.00458 1.17770 D27 3.12823 -0.00002 0.00000 -0.00552 -0.00552 3.12270 D28 -0.92616 0.00000 0.00000 -0.00432 -0.00431 -0.93047 D29 -0.00470 0.00001 0.00000 0.00857 0.00857 0.00388 D30 2.08593 -0.00001 0.00000 0.00933 0.00933 2.09526 D31 -2.16721 0.00000 0.00000 0.00953 0.00954 -2.15767 D32 -2.09559 0.00001 0.00000 0.00883 0.00883 -2.08677 D33 -0.00496 -0.00001 0.00000 0.00959 0.00959 0.00462 D34 2.02508 0.00000 0.00000 0.00979 0.00979 2.03487 D35 2.15673 0.00001 0.00000 0.00869 0.00869 2.16542 D36 -2.03582 -0.00001 0.00000 0.00945 0.00945 -2.02637 D37 -0.00578 0.00000 0.00000 0.00965 0.00966 0.00388 D38 0.56533 0.00000 0.00000 -0.00630 -0.00630 0.55903 D39 -2.96527 0.00002 0.00000 -0.00445 -0.00445 -2.96972 D40 -1.19292 -0.00001 0.00000 -0.00473 -0.00472 -1.19765 D41 -1.54147 0.00000 0.00000 -0.00695 -0.00695 -1.54842 D42 1.21111 0.00002 0.00000 -0.00510 -0.00510 1.20601 D43 2.98346 -0.00001 0.00000 -0.00537 -0.00537 2.97808 D44 2.72604 -0.00001 0.00000 -0.00725 -0.00725 2.71880 D45 -0.80456 0.00001 0.00000 -0.00540 -0.00540 -0.80996 D46 0.96779 -0.00001 0.00000 -0.00567 -0.00567 0.96212 D47 1.60768 -0.00005 0.00000 0.00599 0.00599 1.61367 D48 -0.58922 -0.00005 0.00000 0.00656 0.00657 -0.58265 D49 -2.61631 -0.00004 0.00000 0.00618 0.00618 -2.61013 D50 -0.58876 0.00000 0.00000 0.00132 0.00133 -0.58743 D51 2.72381 0.00000 0.00000 0.00088 0.00089 2.72470 D52 2.95636 -0.00002 0.00000 -0.00053 -0.00053 2.95583 D53 -0.01427 -0.00002 0.00000 -0.00097 -0.00097 -0.01523 D54 1.15266 -0.00006 0.00000 -0.00018 -0.00018 1.15248 D55 -1.81796 -0.00006 0.00000 -0.00061 -0.00062 -1.81858 D56 1.10619 0.00001 0.00000 -0.00479 -0.00479 1.10141 D57 3.05194 0.00000 0.00000 -0.00363 -0.00363 3.04831 D58 -1.12481 0.00003 0.00000 -0.00369 -0.00369 -1.12850 D59 -1.00444 0.00000 0.00000 -0.00552 -0.00552 -1.00996 D60 0.94130 -0.00001 0.00000 -0.00436 -0.00436 0.93695 D61 3.04774 0.00003 0.00000 -0.00442 -0.00442 3.04332 D62 -3.12741 -0.00001 0.00000 -0.00531 -0.00531 -3.13272 D63 -1.18167 -0.00001 0.00000 -0.00415 -0.00414 -1.18582 D64 0.92477 0.00002 0.00000 -0.00421 -0.00421 0.92056 D65 -0.34933 -0.00002 0.00000 -0.01166 -0.01167 -0.36100 D66 1.94578 0.00007 0.00000 0.00001 0.00000 1.94578 D67 -0.00668 0.00003 0.00000 -0.00064 -0.00063 -0.00732 D68 -2.69390 0.00002 0.00000 0.00142 0.00142 -2.69247 D69 -1.20495 0.00001 0.00000 -0.00074 -0.00075 -1.20570 D70 3.12577 -0.00003 0.00000 -0.00139 -0.00138 3.12439 D71 0.43856 -0.00003 0.00000 0.00067 0.00067 0.43923 D72 0.01162 -0.00005 0.00000 0.00143 0.00143 0.01305 D73 -3.12274 0.00000 0.00000 0.00201 0.00201 -3.12073 D74 -0.00046 0.00002 0.00000 0.00633 0.00633 0.00587 D75 -1.85977 -0.00005 0.00000 0.00233 0.00232 -1.85745 D76 1.77922 -0.00008 0.00000 -0.00005 -0.00006 1.77916 D77 1.85860 0.00007 0.00000 0.00363 0.00363 1.86224 D78 -0.00071 0.00000 0.00000 -0.00037 -0.00037 -0.00108 D79 -2.64491 -0.00003 0.00000 -0.00275 -0.00275 -2.64766 D80 -1.77034 0.00006 0.00000 0.00130 0.00131 -1.76903 D81 2.65354 -0.00001 0.00000 -0.00270 -0.00270 2.65084 D82 0.00933 -0.00004 0.00000 -0.00507 -0.00508 0.00426 D83 -1.94698 -0.00001 0.00000 0.00145 0.00145 -1.94554 D84 1.20540 -0.00001 0.00000 0.00347 0.00348 1.20888 D85 0.00788 -0.00002 0.00000 0.00126 0.00126 0.00914 D86 -3.12292 -0.00002 0.00000 0.00329 0.00329 -3.11963 D87 2.68651 -0.00001 0.00000 0.00363 0.00363 2.69013 D88 -0.44429 -0.00001 0.00000 0.00565 0.00565 -0.43864 D89 -1.26498 0.00008 0.00000 0.01109 0.01109 -1.25388 D90 2.43416 0.00007 0.00000 0.00850 0.00850 2.44266 D91 -0.01206 0.00004 0.00000 -0.00166 -0.00166 -0.01372 D92 3.12099 0.00004 0.00000 -0.00326 -0.00326 3.11772 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.014449 0.001800 NO RMS Displacement 0.004113 0.001200 NO Predicted change in Energy=-1.942907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572351 1.137464 0.460988 2 6 0 -0.271374 1.138921 -0.036721 3 6 0 0.634195 2.286620 0.253375 4 6 0 -0.091778 3.620204 0.370881 5 6 0 -1.566151 3.515204 0.177913 6 6 0 -2.238530 2.360691 0.572387 7 1 0 0.085071 4.046554 1.398056 8 1 0 0.341167 4.356736 -0.357100 9 1 0 1.158145 2.065716 1.225434 10 1 0 1.434520 2.354183 -0.530688 11 1 0 0.217047 0.187694 -0.304643 12 1 0 -2.117519 0.192612 0.607494 13 1 0 -3.313136 2.388646 0.808687 14 1 0 -2.114297 4.467228 0.085894 15 6 0 -1.787343 0.774321 -2.394787 16 6 0 -0.769295 1.800557 -2.037574 17 6 0 -1.446274 3.030215 -1.923408 18 6 0 -2.883161 2.764148 -2.211683 19 8 0 -3.050979 1.391322 -2.480343 20 8 0 -1.756945 -0.423759 -2.625472 21 8 0 -3.889409 3.452496 -2.271810 22 1 0 0.278456 1.664200 -2.316601 23 1 0 -1.020250 4.020802 -2.101348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392930 0.000000 3 C 2.496499 1.490445 0.000000 4 C 2.892094 2.520944 1.522921 0.000000 5 C 2.394539 2.714634 2.521237 1.490650 0.000000 6 C 1.397314 2.394459 2.891332 2.497103 1.393056 7 H 3.476772 3.261896 2.170069 1.126117 2.120758 8 H 3.833344 3.291228 2.178055 1.122442 2.152273 9 H 2.983561 2.120262 1.126153 2.170023 3.258850 10 H 3.391917 2.151963 1.122426 2.178353 3.294558 11 H 2.165687 1.102348 2.211535 3.511955 3.805914 12 H 1.100645 2.172271 3.475946 3.988483 3.395316 13 H 2.171793 3.395415 3.987506 3.476429 2.172318 14 H 3.394367 3.806446 3.512450 2.211165 1.102398 15 C 2.886787 2.826936 3.894054 4.315427 3.765654 16 C 2.706917 2.165433 2.730291 3.093671 2.912624 17 C 3.046924 2.918385 3.101560 2.728829 2.159893 18 C 3.392269 3.767393 4.321613 3.897985 2.829978 19 O 3.301850 3.709609 4.674963 4.674854 3.712401 20 O 3.463774 3.369054 4.620765 5.301372 4.838471 21 O 4.265713 4.841325 5.310256 4.629681 3.376774 22 H 3.379043 2.403349 2.668096 3.344485 3.612671 23 H 3.896667 3.623360 3.359955 2.671040 2.397638 6 7 8 9 10 6 C 0.000000 7 H 2.987136 0.000000 8 H 3.391604 1.800659 0.000000 9 H 3.471438 2.259426 2.901833 0.000000 10 H 3.835116 2.899170 2.288181 1.800989 0.000000 11 H 3.394253 4.219881 4.171219 2.598801 2.495398 12 H 2.171737 4.508798 4.931076 3.823656 4.311013 13 H 1.100636 3.826725 4.311192 4.502257 4.933088 14 H 2.165551 2.595372 2.497550 4.216003 4.176031 15 C 3.394739 5.347812 4.638579 4.842478 4.043666 16 C 3.047014 4.192612 3.254408 3.799020 2.726538 17 C 2.702762 3.796062 2.721751 4.198626 3.270423 18 C 2.886065 4.846152 4.046247 5.351050 4.651471 19 O 3.304377 5.650402 4.980813 5.648390 4.984773 20 O 4.267480 6.290111 5.692163 5.433665 4.721285 21 O 3.465096 5.442179 4.730914 6.295369 5.708066 22 H 3.894427 4.417203 3.330665 3.671659 2.236526 23 H 3.374764 3.669908 2.238015 4.431167 3.357155 11 12 13 14 15 11 H 0.000000 12 H 2.506435 0.000000 13 H 4.306494 2.508495 0.000000 14 H 4.888977 4.306324 2.506023 0.000000 15 C 2.954728 3.075889 3.898248 4.460744 0.000000 16 C 2.564615 3.376326 3.862406 3.664599 1.489020 17 C 3.669737 3.861091 3.370627 2.559015 2.329717 18 C 4.459395 3.891885 3.073844 2.961503 2.278980 19 O 4.106384 3.441365 3.446898 4.113897 1.408824 20 O 3.107535 3.310890 4.703701 5.603656 1.220465 21 O 5.602826 4.696470 3.309581 3.120813 3.406820 22 H 2.496361 4.056673 4.815785 4.399343 2.250671 23 H 4.410416 4.816312 4.048402 2.486013 3.348757 16 17 18 19 20 16 C 0.000000 17 C 1.408331 0.000000 18 C 2.329646 1.489475 0.000000 19 O 2.360000 2.360344 1.408897 0.000000 20 O 2.503729 3.538269 3.406219 2.233854 0.000000 21 O 3.538203 2.503719 1.220645 2.234925 4.438223 22 H 1.092809 2.235015 3.349136 3.344609 2.932206 23 H 2.235293 1.092896 2.249842 3.343899 4.535587 21 22 23 21 O 0.000000 22 H 4.535538 0.000000 23 H 2.929864 2.699360 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841769 -0.694014 1.436276 2 6 0 1.304001 -1.355128 0.300703 3 6 0 2.404728 -0.760383 -0.509299 4 6 0 2.401285 0.762521 -0.515807 5 6 0 1.300922 1.359494 0.293429 6 6 0 0.841051 0.703296 1.432958 7 1 0 3.374730 1.134843 -0.089285 8 1 0 2.352484 1.140312 -1.571633 9 1 0 3.377911 -1.124536 -0.075104 10 1 0 2.361752 -1.147829 -1.561857 11 1 0 1.154643 -2.442388 0.197124 12 1 0 0.341030 -1.247896 2.244913 13 1 0 0.340838 1.260593 2.239559 14 1 0 1.152284 2.446577 0.186476 15 6 0 -1.461546 -1.142265 -0.245198 16 6 0 -0.274900 -0.702021 -1.029568 17 6 0 -0.278654 0.706303 -1.026956 18 6 0 -1.469018 1.136700 -0.241890 19 8 0 -2.150589 -0.005750 0.222069 20 8 0 -1.941884 -2.223502 0.054367 21 8 0 -1.957224 2.214694 0.057374 22 1 0 0.147330 -1.344785 -1.805974 23 1 0 0.136753 1.354552 -1.802604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582972 0.8589372 0.6514156 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 468.7030406207 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000535 -0.000064 -0.000455 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514998570374E-01 A.U. after 13 cycles NFock= 12 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 0.000082928 -0.000051435 -0.000040178 2 6 -0.000034262 0.000061959 0.000096124 3 6 -0.000019277 -0.000030179 -0.000052474 4 6 -0.000011022 0.000003186 -0.000046976 5 6 0.000013353 0.000109550 0.000280104 6 6 -0.000002565 0.000016308 0.000046314 7 1 -0.000018594 -0.000034540 0.000009626 8 1 -0.000082860 0.000008280 -0.000045121 9 1 0.000010378 0.000011030 -0.000008120 10 1 -0.000024375 -0.000017707 -0.000015763 11 1 -0.000019458 0.000027918 -0.000069052 12 1 0.000013683 -0.000005784 0.000028493 13 1 0.000001175 0.000007532 0.000026265 14 1 -0.000015881 0.000002532 -0.000027843 15 6 0.000024234 0.000077247 0.000026293 16 6 0.000008075 -0.000113014 0.000003156 17 6 -0.000023385 -0.000004970 -0.000177134 18 6 -0.000184768 0.000073032 -0.000119999 19 8 -0.000199325 0.000310045 -0.000131264 20 8 0.000178514 -0.000361915 -0.000027074 21 8 0.000135845 -0.000109881 0.000134163 22 1 0.000019660 0.000009809 0.000101920 23 1 0.000147926 0.000010993 0.000008541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361915 RMS 0.000097034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364840 RMS 0.000057621 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 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 --- -0.06975 0.00104 0.00420 0.00859 0.01038 Eigenvalues --- 0.01166 0.01305 0.01758 0.02246 0.02503 Eigenvalues --- 0.02829 0.02984 0.03387 0.03702 0.03737 Eigenvalues --- 0.04047 0.04206 0.04381 0.04518 0.04901 Eigenvalues --- 0.05149 0.05606 0.05927 0.06291 0.06903 Eigenvalues --- 0.09032 0.09121 0.09687 0.10211 0.11205 Eigenvalues --- 0.11356 0.12040 0.13007 0.14340 0.15446 Eigenvalues --- 0.16159 0.18355 0.19493 0.19993 0.28231 Eigenvalues --- 0.29376 0.32462 0.34411 0.36680 0.38615 Eigenvalues --- 0.39203 0.39363 0.39893 0.40087 0.40679 Eigenvalues --- 0.40988 0.41308 0.43621 0.44143 0.46701 Eigenvalues --- 0.49303 0.51021 0.52962 0.58349 0.67137 Eigenvalues --- 0.72708 0.83814 1.096081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D88 D68 D81 1 0.58995 0.39726 0.17227 -0.16389 0.15983 R17 D87 D1 D4 D11 1 0.15922 0.14615 -0.14043 -0.13228 0.12514 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01963 -0.10441 0.00002 -0.06975 2 R2 -0.02367 0.08586 -0.00003 0.00104 3 R3 0.00394 0.00267 0.00001 0.00420 4 R4 0.05560 -0.01652 -0.00004 0.00859 5 R5 0.00581 0.00110 0.00000 0.01038 6 R6 -0.02531 0.58995 -0.00002 0.01166 7 R7 0.07172 -0.00052 -0.00001 0.01305 8 R8 0.00901 0.00430 0.00000 0.01758 9 R9 0.00891 0.00045 0.00000 0.02246 10 R10 0.02428 -0.02315 -0.00001 0.02503 11 R11 0.00899 0.00768 0.00001 0.02829 12 R12 -0.01184 -0.01249 0.00000 0.02984 13 R13 0.01789 -0.10263 -0.00002 0.03387 14 R14 0.00580 -0.00210 0.00003 0.03702 15 R15 0.06687 0.39726 -0.00005 0.03737 16 R16 0.00395 0.00453 0.00001 0.04047 17 R17 0.44750 0.15922 0.00005 0.04206 18 R18 0.03268 0.01089 0.00001 0.04381 19 R19 0.03225 0.00520 0.00005 0.04518 20 R20 -0.07826 -0.00598 -0.00001 0.04901 21 R21 -0.04051 -0.09387 -0.00001 0.05149 22 R22 0.00487 -0.00769 0.00002 0.05606 23 R23 0.01968 -0.00169 0.00000 0.05927 24 R24 0.01302 -0.01581 -0.00003 0.06291 25 R25 0.01737 0.01094 0.00005 0.06903 26 R26 -0.08764 0.10829 -0.00001 0.09032 27 A1 -0.00939 0.01355 0.00001 0.09121 28 A2 0.00094 0.02311 -0.00006 0.09687 29 A3 0.00603 -0.03490 -0.00006 0.10211 30 A4 -0.03570 0.04047 0.00001 0.11205 31 A5 -0.00984 0.00984 0.00002 0.11356 32 A6 0.06444 -0.08574 -0.00012 0.12040 33 A7 0.00132 -0.00642 -0.00004 0.13007 34 A8 0.06772 -0.05794 0.00007 0.14340 35 A9 -0.01892 0.03214 -0.00001 0.15446 36 A10 -0.03603 0.01270 -0.00009 0.16159 37 A11 0.00729 -0.02178 0.00010 0.18355 38 A12 0.01007 0.01198 0.00023 0.19493 39 A13 0.00696 -0.01261 -0.00020 0.19993 40 A14 0.01672 0.00399 -0.00016 0.28231 41 A15 -0.00334 0.00432 -0.00025 0.29376 42 A16 -0.02471 0.01683 0.00007 0.32462 43 A17 0.00695 -0.02385 0.00000 0.34411 44 A18 0.03481 0.01597 0.00003 0.36680 45 A19 0.00652 -0.01662 0.00012 0.38615 46 A20 -0.01835 0.02097 0.00002 0.39203 47 A21 -0.00452 -0.01699 -0.00004 0.39363 48 A22 -0.03050 0.03446 -0.00002 0.39893 49 A23 -0.00882 -0.01035 -0.00001 0.40087 50 A24 0.07277 -0.02465 0.00001 0.40679 51 A25 -0.00683 0.02083 -0.00006 0.40988 52 A26 0.06028 -0.03070 0.00004 0.41308 53 A27 -0.01546 -0.06014 0.00011 0.43621 54 A28 -0.01098 0.01744 -0.00004 0.44143 55 A29 0.00644 -0.03911 -0.00010 0.46701 56 A30 0.00275 0.02333 -0.00005 0.49303 57 A31 -0.00583 0.03343 -0.00013 0.51021 58 A32 -0.04241 -0.01018 -0.00011 0.52962 59 A33 0.04043 -0.00035 -0.00003 0.58349 60 A34 0.00204 0.01085 -0.00002 0.67137 61 A35 0.10008 -0.03766 0.00023 0.72708 62 A36 0.02761 -0.00572 -0.00013 0.83814 63 A37 0.04028 -0.10375 0.00040 1.09608 64 A38 0.02149 0.01307 0.000001000.00000 65 A39 -0.09391 0.03253 0.000001000.00000 66 A40 -0.01283 0.03068 0.000001000.00000 67 A41 -0.03410 -0.03142 0.000001000.00000 68 A42 0.13277 -0.03208 0.000001000.00000 69 A43 0.10303 -0.05130 0.000001000.00000 70 A44 0.02170 0.01856 0.000001000.00000 71 A45 -0.04996 0.05705 0.000001000.00000 72 A46 -0.07479 -0.01922 0.000001000.00000 73 A47 -0.03272 -0.00961 0.000001000.00000 74 A48 0.03013 -0.00726 0.000001000.00000 75 A49 0.00249 0.01662 0.000001000.00000 76 A50 0.03251 -0.01221 0.000001000.00000 77 A51 -0.07671 0.01177 0.000001000.00000 78 D1 0.14584 -0.14043 0.000001000.00000 79 D2 0.02008 -0.01674 0.000001000.00000 80 D3 0.03517 -0.02942 0.000001000.00000 81 D4 0.13033 -0.13228 0.000001000.00000 82 D5 0.00457 -0.00860 0.000001000.00000 83 D6 0.01967 -0.02128 0.000001000.00000 84 D7 -0.00500 0.01605 0.000001000.00000 85 D8 -0.01656 0.02940 0.000001000.00000 86 D9 0.01095 0.00209 0.000001000.00000 87 D10 -0.00062 0.01545 0.000001000.00000 88 D11 -0.12795 0.12514 0.000001000.00000 89 D12 -0.13665 0.10211 0.000001000.00000 90 D13 -0.13130 0.10141 0.000001000.00000 91 D14 -0.00464 0.00280 0.000001000.00000 92 D15 -0.01333 -0.02023 0.000001000.00000 93 D16 -0.00798 -0.02093 0.000001000.00000 94 D17 -0.01876 -0.00216 0.000001000.00000 95 D18 -0.02745 -0.02519 0.000001000.00000 96 D19 -0.02211 -0.02590 0.000001000.00000 97 D20 -0.09323 0.02473 0.000001000.00000 98 D21 -0.02040 0.02189 0.000001000.00000 99 D22 -0.01270 0.01370 0.000001000.00000 100 D23 -0.08027 0.00866 0.000001000.00000 101 D24 -0.00744 0.00582 0.000001000.00000 102 D25 0.00027 -0.00238 0.000001000.00000 103 D26 -0.09225 0.02163 0.000001000.00000 104 D27 -0.01942 0.01880 0.000001000.00000 105 D28 -0.01172 0.01060 0.000001000.00000 106 D29 -0.00561 0.00119 0.000001000.00000 107 D30 -0.00849 -0.02571 0.000001000.00000 108 D31 0.00974 -0.05086 0.000001000.00000 109 D32 0.00362 0.02943 0.000001000.00000 110 D33 0.00074 0.00253 0.000001000.00000 111 D34 0.01897 -0.02263 0.000001000.00000 112 D35 -0.00583 0.02923 0.000001000.00000 113 D36 -0.00871 0.00233 0.000001000.00000 114 D37 0.00953 -0.02282 0.000001000.00000 115 D38 0.13693 -0.12167 0.000001000.00000 116 D39 0.00982 0.00512 0.000001000.00000 117 D40 0.02853 -0.07767 0.000001000.00000 118 D41 0.13911 -0.09066 0.000001000.00000 119 D42 0.01200 0.03613 0.000001000.00000 120 D43 0.03071 -0.04666 0.000001000.00000 121 D44 0.15046 -0.07224 0.000001000.00000 122 D45 0.02335 0.05455 0.000001000.00000 123 D46 0.04206 -0.02824 0.000001000.00000 124 D47 -0.07320 0.03563 0.000001000.00000 125 D48 -0.05332 -0.01224 0.000001000.00000 126 D49 -0.04919 0.00610 0.000001000.00000 127 D50 -0.14469 0.11810 0.000001000.00000 128 D51 -0.13344 0.11101 0.000001000.00000 129 D52 -0.01210 -0.00672 0.000001000.00000 130 D53 -0.00085 -0.01381 0.000001000.00000 131 D54 -0.02944 0.07807 0.000001000.00000 132 D55 -0.01819 0.07098 0.000001000.00000 133 D56 0.00416 0.01628 0.000001000.00000 134 D57 0.07162 0.01352 0.000001000.00000 135 D58 0.02564 -0.01844 0.000001000.00000 136 D59 0.01121 -0.00898 0.000001000.00000 137 D60 0.07867 -0.01174 0.000001000.00000 138 D61 0.03269 -0.04370 0.000001000.00000 139 D62 0.00737 -0.00970 0.000001000.00000 140 D63 0.07483 -0.01246 0.000001000.00000 141 D64 0.02885 -0.04442 0.000001000.00000 142 D65 0.16552 -0.07501 0.000001000.00000 143 D66 0.10647 -0.02560 0.000001000.00000 144 D67 0.02990 -0.00838 0.000001000.00000 145 D68 0.19434 -0.16389 0.000001000.00000 146 D69 0.11513 0.01714 0.000001000.00000 147 D70 0.03856 0.03437 0.000001000.00000 148 D71 0.20300 -0.12115 0.000001000.00000 149 D72 -0.04017 0.02113 0.000001000.00000 150 D73 -0.04732 -0.01261 0.000001000.00000 151 D74 0.00379 -0.00928 0.000001000.00000 152 D75 -0.14097 0.03207 0.000001000.00000 153 D76 0.08914 -0.07588 0.000001000.00000 154 D77 0.13700 -0.04859 0.000001000.00000 155 D78 -0.00775 -0.00724 0.000001000.00000 156 D79 0.22236 -0.11519 0.000001000.00000 157 D80 -0.06601 0.11848 0.000001000.00000 158 D81 -0.21077 0.15983 0.000001000.00000 159 D82 0.01934 0.05188 0.000001000.00000 160 D83 -0.03961 0.06193 0.000001000.00000 161 D84 -0.02937 0.08805 0.000001000.00000 162 D85 -0.01676 0.02060 0.000001000.00000 163 D86 -0.00652 0.04671 0.000001000.00000 164 D87 -0.22462 0.14615 0.000001000.00000 165 D88 -0.21438 0.17227 0.000001000.00000 166 D89 -0.14597 0.06076 0.000001000.00000 167 D90 0.08693 -0.07371 0.000001000.00000 168 D91 0.03529 -0.02564 0.000001000.00000 169 D92 0.02748 -0.04647 0.000001000.00000 RFO step: Lambda0=7.472897051D-09 Lambda=-2.73593349D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00196728 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63226 -0.00005 0.00000 -0.00027 -0.00027 2.63199 R2 2.64054 0.00007 0.00000 0.00010 0.00010 2.64064 R3 2.07992 0.00000 0.00000 0.00002 0.00002 2.07993 R4 2.81653 -0.00006 0.00000 -0.00010 -0.00010 2.81644 R5 2.08314 -0.00002 0.00000 0.00000 0.00000 2.08313 R6 4.09207 0.00000 0.00000 0.00072 0.00072 4.09279 R7 2.87790 -0.00002 0.00000 0.00001 0.00001 2.87792 R8 2.12812 0.00000 0.00000 -0.00001 -0.00001 2.12811 R9 2.12108 -0.00001 0.00000 0.00003 0.00003 2.12110 R10 2.81692 -0.00006 0.00000 -0.00017 -0.00017 2.81675 R11 2.12805 -0.00001 0.00000 0.00005 0.00005 2.12810 R12 2.12111 0.00000 0.00000 -0.00004 -0.00004 2.12107 R13 2.63249 0.00002 0.00000 -0.00005 -0.00005 2.63244 R14 2.08323 0.00001 0.00000 -0.00001 -0.00001 2.08322 R15 4.08161 0.00024 0.00000 0.00005 0.00005 4.08165 R16 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 R17 4.22923 -0.00009 0.00000 0.00483 0.00483 4.23406 R18 2.81384 0.00004 0.00000 -0.00001 -0.00001 2.81383 R19 2.66229 0.00031 0.00000 0.00056 0.00056 2.66285 R20 2.30635 0.00036 0.00000 0.00025 0.00025 2.30660 R21 2.66136 0.00008 0.00000 0.00000 0.00000 2.66136 R22 2.06511 -0.00001 0.00000 0.00000 0.00000 2.06511 R23 2.81470 0.00004 0.00000 -0.00001 -0.00001 2.81469 R24 2.06527 0.00004 0.00000 0.00002 0.00002 2.06529 R25 2.66243 -0.00004 0.00000 -0.00008 -0.00008 2.66235 R26 2.30668 -0.00018 0.00000 -0.00024 -0.00024 2.30644 A1 2.06332 0.00000 0.00000 0.00007 0.00006 2.06339 A2 2.10723 -0.00001 0.00000 -0.00003 -0.00003 2.10720 A3 2.09988 0.00001 0.00000 -0.00004 -0.00004 2.09984 A4 2.09293 0.00000 0.00000 0.00047 0.00047 2.09340 A5 2.09412 0.00001 0.00000 0.00009 0.00008 2.09421 A6 1.68677 0.00008 0.00000 -0.00004 -0.00004 1.68673 A7 2.02926 0.00000 0.00000 -0.00007 -0.00007 2.02919 A8 1.65517 -0.00003 0.00000 -0.00065 -0.00065 1.65452 A9 1.71223 -0.00006 0.00000 -0.00057 -0.00057 1.71166 A10 1.98197 0.00002 0.00000 0.00005 0.00005 1.98202 A11 1.87511 0.00000 0.00000 0.00020 0.00020 1.87531 A12 1.92156 -0.00002 0.00000 -0.00019 -0.00019 1.92137 A13 1.90388 -0.00002 0.00000 -0.00011 -0.00011 1.90377 A14 1.91887 0.00001 0.00000 0.00012 0.00012 1.91899 A15 1.85774 0.00001 0.00000 -0.00007 -0.00007 1.85767 A16 1.98212 0.00001 0.00000 -0.00004 -0.00004 1.98208 A17 1.90398 0.00000 0.00000 -0.00015 -0.00015 1.90383 A18 1.91845 -0.00001 0.00000 0.00032 0.00032 1.91877 A19 1.87557 -0.00002 0.00000 -0.00021 -0.00021 1.87536 A20 1.92172 0.00001 0.00000 0.00008 0.00008 1.92180 A21 1.85728 0.00001 0.00000 -0.00002 -0.00002 1.85726 A22 2.09337 -0.00001 0.00000 -0.00056 -0.00056 2.09281 A23 2.02837 0.00000 0.00000 0.00025 0.00025 2.02863 A24 1.65777 -0.00006 0.00000 0.00053 0.00052 1.65829 A25 2.09365 0.00001 0.00000 0.00009 0.00009 2.09374 A26 1.68725 0.00005 0.00000 0.00044 0.00044 1.68769 A27 1.71156 0.00001 0.00000 -0.00042 -0.00042 1.71114 A28 2.06329 -0.00002 0.00000 -0.00008 -0.00009 2.06320 A29 2.09999 0.00001 0.00000 0.00002 0.00002 2.10000 A30 2.10714 0.00001 0.00000 0.00007 0.00007 2.10721 A31 1.74400 0.00006 0.00000 -0.00192 -0.00193 1.74208 A32 1.90284 -0.00007 0.00000 -0.00023 -0.00023 1.90260 A33 2.35304 -0.00016 0.00000 -0.00089 -0.00089 2.35216 A34 2.02727 0.00024 0.00000 0.00112 0.00112 2.02839 A35 1.73990 0.00005 0.00000 0.00137 0.00138 1.74127 A36 1.87801 0.00001 0.00000 -0.00052 -0.00052 1.87749 A37 1.54813 -0.00006 0.00000 -0.00093 -0.00093 1.54721 A38 1.86770 0.00002 0.00000 0.00017 0.00017 1.86786 A39 2.10396 -0.00001 0.00000 0.00000 0.00000 2.10396 A40 2.20250 0.00000 0.00000 -0.00004 -0.00004 2.20246 A41 1.87717 -0.00004 0.00000 0.00045 0.00045 1.87761 A42 1.74656 0.00003 0.00000 -0.00134 -0.00134 1.74522 A43 1.54731 0.00000 0.00000 0.00091 0.00091 1.54822 A44 1.86718 0.00002 0.00000 0.00000 0.00000 1.86718 A45 2.20287 0.00000 0.00000 -0.00036 -0.00036 2.20251 A46 2.10186 -0.00001 0.00000 0.00027 0.00027 2.10213 A47 1.90273 0.00002 0.00000 0.00005 0.00005 1.90278 A48 2.35188 -0.00003 0.00000 -0.00001 -0.00001 2.35188 A49 2.02851 0.00001 0.00000 -0.00003 -0.00003 2.02848 A50 1.88423 0.00001 0.00000 0.00003 0.00003 1.88426 A51 1.81964 0.00000 0.00000 0.00096 0.00096 1.82060 D1 0.58727 0.00000 0.00000 -0.00042 -0.00042 0.58684 D2 -2.95317 0.00000 0.00000 0.00095 0.00095 -2.95222 D3 -1.14920 -0.00001 0.00000 0.00026 0.00026 -1.14894 D4 -2.72467 0.00002 0.00000 -0.00045 -0.00046 -2.72513 D5 0.01808 0.00002 0.00000 0.00092 0.00091 0.01899 D6 1.82205 0.00000 0.00000 0.00023 0.00023 1.82228 D7 0.00152 0.00000 0.00000 -0.00097 -0.00097 0.00055 D8 2.97331 0.00000 0.00000 -0.00093 -0.00093 2.97238 D9 -2.97047 -0.00001 0.00000 -0.00094 -0.00094 -2.97141 D10 0.00132 -0.00001 0.00000 -0.00090 -0.00090 0.00042 D11 -0.56457 -0.00001 0.00000 0.00355 0.00355 -0.56102 D12 1.54235 -0.00002 0.00000 0.00358 0.00358 1.54593 D13 -2.72465 -0.00002 0.00000 0.00351 0.00351 -2.72115 D14 2.96154 -0.00001 0.00000 0.00220 0.00220 2.96374 D15 -1.21473 -0.00002 0.00000 0.00223 0.00223 -1.21249 D16 0.80146 -0.00003 0.00000 0.00216 0.00216 0.80361 D17 1.18990 0.00007 0.00000 0.00320 0.00320 1.19310 D18 -2.98637 0.00006 0.00000 0.00323 0.00323 -2.98313 D19 -0.97019 0.00005 0.00000 0.00316 0.00316 -0.96703 D20 -0.94559 -0.00004 0.00000 0.00146 0.00146 -0.94412 D21 0.99942 0.00000 0.00000 0.00204 0.00204 1.00146 D22 -3.05376 -0.00002 0.00000 0.00153 0.00153 -3.05222 D23 -3.05593 -0.00004 0.00000 0.00111 0.00111 -3.05482 D24 -1.11093 0.00000 0.00000 0.00169 0.00169 -1.10924 D25 1.11908 -0.00002 0.00000 0.00118 0.00118 1.12026 D26 1.17770 -0.00003 0.00000 0.00141 0.00141 1.17911 D27 3.12270 0.00002 0.00000 0.00199 0.00199 3.12469 D28 -0.93047 -0.00001 0.00000 0.00148 0.00148 -0.92899 D29 0.00388 0.00000 0.00000 -0.00490 -0.00490 -0.00103 D30 2.09526 -0.00002 0.00000 -0.00529 -0.00529 2.08997 D31 -2.15767 -0.00002 0.00000 -0.00522 -0.00522 -2.16289 D32 -2.08677 0.00000 0.00000 -0.00511 -0.00511 -2.09188 D33 0.00462 -0.00002 0.00000 -0.00550 -0.00550 -0.00088 D34 2.03487 -0.00002 0.00000 -0.00543 -0.00543 2.02944 D35 2.16542 0.00000 0.00000 -0.00503 -0.00503 2.16040 D36 -2.02637 -0.00002 0.00000 -0.00542 -0.00542 -2.03179 D37 0.00388 -0.00002 0.00000 -0.00535 -0.00535 -0.00147 D38 0.55903 0.00001 0.00000 0.00376 0.00376 0.56279 D39 -2.96972 0.00001 0.00000 0.00319 0.00319 -2.96653 D40 -1.19765 -0.00001 0.00000 0.00304 0.00304 -1.19461 D41 -1.54842 0.00001 0.00000 0.00412 0.00412 -1.54431 D42 1.20601 0.00002 0.00000 0.00355 0.00355 1.20956 D43 2.97808 -0.00001 0.00000 0.00339 0.00339 2.98148 D44 2.71880 0.00001 0.00000 0.00421 0.00421 2.72301 D45 -0.80996 0.00001 0.00000 0.00364 0.00364 -0.80631 D46 0.96212 -0.00001 0.00000 0.00349 0.00349 0.96561 D47 1.61367 -0.00004 0.00000 -0.00350 -0.00350 1.61017 D48 -0.58265 -0.00006 0.00000 -0.00373 -0.00373 -0.58638 D49 -2.61013 -0.00004 0.00000 -0.00352 -0.00352 -2.61364 D50 -0.58743 0.00000 0.00000 -0.00064 -0.00064 -0.58807 D51 2.72470 0.00000 0.00000 -0.00068 -0.00068 2.72402 D52 2.95583 0.00000 0.00000 -0.00008 -0.00008 2.95575 D53 -0.01523 -0.00001 0.00000 -0.00012 -0.00011 -0.01535 D54 1.15248 -0.00005 0.00000 0.00012 0.00012 1.15260 D55 -1.81858 -0.00005 0.00000 0.00009 0.00009 -1.81850 D56 1.10141 0.00001 0.00000 0.00177 0.00177 1.10317 D57 3.04831 0.00004 0.00000 0.00136 0.00136 3.04967 D58 -1.12850 0.00003 0.00000 0.00170 0.00171 -1.12679 D59 -1.00996 0.00003 0.00000 0.00217 0.00217 -1.00779 D60 0.93695 0.00005 0.00000 0.00175 0.00176 0.93870 D61 3.04332 0.00004 0.00000 0.00210 0.00210 3.04543 D62 -3.13272 0.00000 0.00000 0.00206 0.00206 -3.13066 D63 -1.18582 0.00003 0.00000 0.00165 0.00165 -1.18416 D64 0.92056 0.00002 0.00000 0.00200 0.00200 0.92256 D65 -0.36100 0.00002 0.00000 0.00568 0.00568 -0.35532 D66 1.94578 0.00004 0.00000 0.00033 0.00033 1.94611 D67 -0.00732 0.00001 0.00000 0.00030 0.00030 -0.00702 D68 -2.69247 0.00000 0.00000 0.00007 0.00007 -2.69241 D69 -1.20570 0.00003 0.00000 0.00080 0.00079 -1.20491 D70 3.12439 -0.00001 0.00000 0.00076 0.00076 3.12515 D71 0.43923 -0.00001 0.00000 0.00053 0.00053 0.43976 D72 0.01305 -0.00004 0.00000 -0.00078 -0.00078 0.01226 D73 -3.12073 -0.00003 0.00000 -0.00114 -0.00114 -3.12187 D74 0.00587 -0.00001 0.00000 -0.00245 -0.00245 0.00342 D75 -1.85745 -0.00004 0.00000 -0.00112 -0.00112 -1.85857 D76 1.77916 -0.00005 0.00000 -0.00104 -0.00105 1.77811 D77 1.86224 0.00006 0.00000 -0.00105 -0.00105 1.86119 D78 -0.00108 0.00003 0.00000 0.00028 0.00028 -0.00080 D79 -2.64766 0.00002 0.00000 0.00036 0.00036 -2.64730 D80 -1.76903 0.00006 0.00000 -0.00078 -0.00078 -1.76982 D81 2.65084 0.00003 0.00000 0.00055 0.00055 2.65138 D82 0.00426 0.00002 0.00000 0.00063 0.00062 0.00488 D83 -1.94554 -0.00002 0.00000 -0.00072 -0.00072 -1.94626 D84 1.20888 -0.00004 0.00000 -0.00174 -0.00174 1.20714 D85 0.00914 -0.00005 0.00000 -0.00077 -0.00077 0.00837 D86 -3.11963 -0.00006 0.00000 -0.00179 -0.00179 -3.12142 D87 2.69013 -0.00004 0.00000 -0.00105 -0.00105 2.68908 D88 -0.43864 -0.00005 0.00000 -0.00207 -0.00207 -0.44071 D89 -1.25388 0.00003 0.00000 -0.00408 -0.00408 -1.25796 D90 2.44266 0.00001 0.00000 -0.00389 -0.00389 2.43876 D91 -0.01372 0.00005 0.00000 0.00096 0.00096 -0.01276 D92 3.11772 0.00006 0.00000 0.00176 0.00176 3.11948 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008369 0.001800 NO RMS Displacement 0.001968 0.001200 NO Predicted change in Energy=-1.364129D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571704 1.137401 0.461827 2 6 0 -0.270905 1.139178 -0.035944 3 6 0 0.634218 2.287718 0.251950 4 6 0 -0.092838 3.620462 0.372322 5 6 0 -1.566801 3.514922 0.177221 6 6 0 -2.238800 2.360305 0.571943 7 1 0 0.082188 4.043707 1.401122 8 1 0 0.340477 4.359689 -0.352671 9 1 0 1.161501 2.067113 1.222268 10 1 0 1.432035 2.356364 -0.534592 11 1 0 0.217892 0.188100 -0.303704 12 1 0 -2.116208 0.192321 0.609406 13 1 0 -3.313597 2.387723 0.807449 14 1 0 -2.115357 4.466589 0.084046 15 6 0 -1.788822 0.773861 -2.394886 16 6 0 -0.769560 1.798881 -2.037662 17 6 0 -1.444798 3.029535 -1.923911 18 6 0 -2.882062 2.765396 -2.212063 19 8 0 -3.051716 1.392942 -2.481239 20 8 0 -1.758916 -0.424575 -2.624494 21 8 0 -3.887487 3.454832 -2.270893 22 1 0 0.278121 1.661017 -2.316203 23 1 0 -1.017049 4.019296 -2.102359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392788 0.000000 3 C 2.496672 1.490394 0.000000 4 C 2.891479 2.520945 1.522928 0.000000 5 C 2.394501 2.714581 2.521131 1.490560 0.000000 6 C 1.397368 2.394429 2.891695 2.496598 1.393029 7 H 3.473362 3.259773 2.169984 1.126143 2.120545 8 H 3.834447 3.293296 2.178283 1.122423 2.152237 9 H 2.985472 2.120365 1.126149 2.169947 3.260660 10 H 3.391338 2.151789 1.122440 2.178457 3.292712 11 H 2.165610 1.102346 2.211442 3.512076 3.805807 12 H 1.100654 2.172132 3.476105 3.987780 3.395336 13 H 2.171854 3.395313 3.987960 3.475956 2.172340 14 H 3.394374 3.806320 3.512241 2.211248 1.102391 15 C 2.887925 2.828805 3.894692 4.317052 3.765428 16 C 2.707109 2.165812 2.729813 3.095825 2.913091 17 C 3.047626 2.918201 3.099512 2.729410 2.159917 18 C 3.393684 3.768053 4.320158 3.897429 2.828494 19 O 3.304145 3.711708 4.675154 4.675427 3.711493 20 O 3.464130 3.370474 4.621424 5.302740 4.837991 21 O 4.266275 4.841170 5.307798 4.627460 3.373790 22 H 3.378384 2.402774 2.667390 3.347417 3.613567 23 H 3.897180 3.622414 3.356757 2.671569 2.398563 6 7 8 9 10 6 C 0.000000 7 H 2.984689 0.000000 8 H 3.391920 1.800652 0.000000 9 H 3.474324 2.259165 2.900073 0.000000 10 H 3.833988 2.901069 2.288648 1.800948 0.000000 11 H 3.394196 4.217884 4.173678 2.598014 2.495761 12 H 2.171770 4.504767 4.932327 3.825417 4.310666 13 H 1.100637 3.824406 4.311239 4.505703 4.931844 14 H 2.165575 2.596676 2.496652 4.217918 4.173698 15 C 3.394312 5.348106 4.643568 4.843626 4.042145 16 C 3.046950 4.194037 3.260232 3.798432 2.723422 17 C 2.703257 3.796851 2.724943 4.197320 3.264895 18 C 2.885927 4.845200 4.047699 5.350946 4.646789 19 O 3.304322 5.649835 4.983911 5.649926 4.982133 20 O 4.266504 6.289737 5.697177 5.434605 4.720539 21 O 3.463795 5.439558 4.730119 6.294460 5.702517 22 H 3.894263 4.419740 3.337990 3.669612 2.233644 23 H 3.375918 3.671961 2.240570 4.428346 3.349814 11 12 13 14 15 11 H 0.000000 12 H 2.506354 0.000000 13 H 4.306323 2.508535 0.000000 14 H 4.888750 4.306433 2.506148 0.000000 15 C 2.956867 3.077521 3.896721 4.459593 0.000000 16 C 2.564428 3.376606 3.861802 3.664626 1.489017 17 C 3.669246 3.862417 3.371151 2.558646 2.329857 18 C 4.460270 3.894603 3.073485 2.958718 2.279212 19 O 4.108972 3.445105 3.445814 4.111540 1.409120 20 O 3.109536 3.311545 4.701519 5.602386 1.220600 21 O 5.603170 4.698673 3.308211 3.116061 3.406960 22 H 2.494647 4.055744 4.815157 4.400133 2.250664 23 H 4.408890 4.817422 4.050080 2.487312 3.348739 16 17 18 19 20 16 C 0.000000 17 C 1.408330 0.000000 18 C 2.329642 1.489472 0.000000 19 O 2.360040 2.360346 1.408853 0.000000 20 O 2.503389 3.538412 3.406974 2.235000 0.000000 21 O 3.538085 2.503598 1.220518 2.234759 4.439104 22 H 1.092807 2.234991 3.349217 3.344685 2.931597 23 H 2.235102 1.092905 2.250016 3.343824 4.535525 21 22 23 21 O 0.000000 22 H 4.535650 0.000000 23 H 2.930263 2.699014 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842655 -0.695700 1.435957 2 6 0 1.304506 -1.355855 0.299847 3 6 0 2.403687 -0.760143 -0.511451 4 6 0 2.401857 0.762782 -0.514009 5 6 0 1.300320 1.358717 0.294227 6 6 0 0.840758 0.701664 1.433356 7 1 0 3.374618 1.132821 -0.083885 8 1 0 2.356208 1.143697 -1.568832 9 1 0 3.377734 -1.126340 -0.080936 10 1 0 2.357412 -1.144947 -1.564853 11 1 0 1.155208 -2.443038 0.195399 12 1 0 0.342964 -1.250386 2.244704 13 1 0 0.339949 1.258143 2.240155 14 1 0 1.150801 2.445703 0.187597 15 6 0 -1.463096 -1.141577 -0.244762 16 6 0 -0.275960 -0.702819 -1.029218 17 6 0 -0.278216 0.705508 -1.027432 18 6 0 -1.467985 1.137629 -0.242417 19 8 0 -2.151282 -0.003758 0.221489 20 8 0 -1.943358 -2.222853 0.055329 21 8 0 -1.954077 2.216238 0.057551 22 1 0 0.145888 -1.346452 -1.805110 23 1 0 0.137799 1.352550 -1.803775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580520 0.8590086 0.6514094 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 468.6962890043 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000157 -0.000045 0.000247 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515015247492E-01 A.U. after 12 cycles NFock= 11 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 0.000001147 -0.000057671 -0.000023128 2 6 0.000021705 0.000016414 0.000058628 3 6 0.000013432 -0.000003531 -0.000030292 4 6 0.000043790 0.000032749 -0.000059462 5 6 -0.000033005 0.000122422 0.000315915 6 6 -0.000023439 0.000003072 0.000042389 7 1 -0.000015376 -0.000022369 0.000005356 8 1 -0.000069522 -0.000020513 -0.000064595 9 1 0.000004872 0.000005042 -0.000006979 10 1 -0.000011911 -0.000001558 -0.000004316 11 1 -0.000012924 0.000013674 -0.000037190 12 1 0.000008107 -0.000001387 0.000019466 13 1 0.000004749 0.000003391 0.000024715 14 1 -0.000015173 0.000006063 -0.000026215 15 6 -0.000041648 -0.000029145 0.000057066 16 6 -0.000016352 0.000006412 -0.000036077 17 6 0.000005070 -0.000098632 -0.000236914 18 6 0.000057186 -0.000070071 -0.000068689 19 8 0.000055491 -0.000032050 -0.000142230 20 8 -0.000021484 0.000048952 -0.000005612 21 8 -0.000097911 0.000062328 0.000077679 22 1 0.000015009 0.000000231 0.000069633 23 1 0.000128187 0.000016180 0.000070850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315915 RMS 0.000066800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249864 RMS 0.000032765 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 29 30 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 --- -0.07003 0.00092 0.00484 0.00874 0.01032 Eigenvalues --- 0.01159 0.01307 0.01758 0.02235 0.02500 Eigenvalues --- 0.02826 0.02984 0.03376 0.03648 0.03716 Eigenvalues --- 0.04050 0.04194 0.04382 0.04506 0.04911 Eigenvalues --- 0.05144 0.05597 0.05921 0.06280 0.06877 Eigenvalues --- 0.09033 0.09096 0.09648 0.10200 0.11203 Eigenvalues --- 0.11356 0.12053 0.12988 0.14297 0.15439 Eigenvalues --- 0.16150 0.18357 0.19227 0.19901 0.28167 Eigenvalues --- 0.29373 0.32401 0.34411 0.36664 0.38610 Eigenvalues --- 0.39203 0.39353 0.39890 0.40087 0.40669 Eigenvalues --- 0.40989 0.41306 0.43622 0.44142 0.46700 Eigenvalues --- 0.49301 0.50956 0.52946 0.58338 0.67135 Eigenvalues --- 0.72662 0.83799 1.096321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 R17 D88 D68 1 0.58602 0.40520 0.17428 0.17423 -0.15815 D81 D87 D1 D11 D4 1 0.15572 0.14945 -0.13715 0.13176 -0.13048 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01969 -0.10480 0.00009 -0.07003 2 R2 -0.02371 0.08631 0.00002 0.00092 3 R3 0.00391 0.00270 0.00002 0.00484 4 R4 0.05566 -0.01660 -0.00002 0.00874 5 R5 0.00578 0.00114 0.00001 0.01032 6 R6 -0.02563 0.58602 0.00000 0.01159 7 R7 0.07177 0.00010 -0.00001 0.01307 8 R8 0.00896 0.00423 -0.00001 0.01758 9 R9 0.00887 0.00038 0.00000 0.02235 10 R10 0.02416 -0.02334 0.00000 0.02500 11 R11 0.00895 0.00776 0.00000 0.02826 12 R12 -0.01170 -0.01248 0.00001 0.02984 13 R13 0.01789 -0.10327 -0.00001 0.03376 14 R14 0.00577 -0.00231 0.00003 0.03648 15 R15 0.06620 0.40520 0.00001 0.03716 16 R16 0.00393 0.00444 0.00000 0.04050 17 R17 0.44704 0.17428 0.00002 0.04194 18 R18 0.03260 0.01082 0.00000 0.04382 19 R19 0.03232 0.00520 0.00001 0.04506 20 R20 -0.07812 -0.00604 0.00000 0.04911 21 R21 -0.04057 -0.09449 -0.00002 0.05144 22 R22 0.00485 -0.00729 -0.00002 0.05597 23 R23 0.01959 -0.00173 0.00001 0.05921 24 R24 0.01294 -0.01614 -0.00003 0.06280 25 R25 0.01738 0.01107 0.00004 0.06877 26 R26 -0.08751 0.10806 -0.00001 0.09033 27 A1 -0.00935 0.01409 0.00004 0.09096 28 A2 0.00092 0.02275 -0.00009 0.09648 29 A3 0.00602 -0.03531 -0.00004 0.10200 30 A4 -0.03558 0.04080 0.00002 0.11203 31 A5 -0.00983 0.00887 0.00001 0.11356 32 A6 0.06441 -0.08100 0.00001 0.12053 33 A7 0.00140 -0.00486 -0.00002 0.12988 34 A8 0.06750 -0.06176 0.00008 0.14297 35 A9 -0.01883 0.02827 -0.00002 0.15439 36 A10 -0.03597 0.01161 -0.00001 0.16150 37 A11 0.00736 -0.02108 -0.00001 0.18357 38 A12 0.00997 0.01241 0.00016 0.19227 39 A13 0.00691 -0.01327 -0.00007 0.19901 40 A14 0.01673 0.00477 -0.00013 0.28167 41 A15 -0.00333 0.00418 -0.00003 0.29373 42 A16 -0.02477 0.01730 -0.00016 0.32401 43 A17 0.00692 -0.02480 -0.00002 0.34411 44 A18 0.03498 0.01734 0.00007 0.36664 45 A19 0.00655 -0.01735 0.00003 0.38610 46 A20 -0.01846 0.02008 0.00000 0.39203 47 A21 -0.00453 -0.01632 -0.00005 0.39353 48 A22 -0.03057 0.03320 -0.00003 0.39890 49 A23 -0.00882 -0.00984 0.00002 0.40087 50 A24 0.07271 -0.02205 -0.00006 0.40669 51 A25 -0.00684 0.02249 0.00003 0.40989 52 A26 0.06028 -0.03044 0.00002 0.41306 53 A27 -0.01532 -0.06525 -0.00005 0.43622 54 A28 -0.01100 0.01646 0.00002 0.44142 55 A29 0.00647 -0.03863 -0.00006 0.46700 56 A30 0.00276 0.02415 -0.00002 0.49301 57 A31 -0.00627 0.02674 -0.00013 0.50956 58 A32 -0.04250 -0.01101 -0.00004 0.52946 59 A33 0.04036 -0.00148 0.00008 0.58338 60 A34 0.00220 0.01282 0.00003 0.67135 61 A35 0.10033 -0.03752 0.00008 0.72662 62 A36 0.02749 -0.00325 0.00012 0.83799 63 A37 0.04019 -0.10077 -0.00006 1.09632 64 A38 0.02157 0.01426 0.000001000.00000 65 A39 -0.09401 0.03111 0.000001000.00000 66 A40 -0.01278 0.02790 0.000001000.00000 67 A41 -0.03386 -0.03433 0.000001000.00000 68 A42 0.13275 -0.02799 0.000001000.00000 69 A43 0.10294 -0.05799 0.000001000.00000 70 A44 0.02169 0.01773 0.000001000.00000 71 A45 -0.05018 0.05753 0.000001000.00000 72 A46 -0.07466 -0.01551 0.000001000.00000 73 A47 -0.03275 -0.00923 0.000001000.00000 74 A48 0.03004 -0.00701 0.000001000.00000 75 A49 0.00262 0.01602 0.000001000.00000 76 A50 0.03253 -0.01207 0.000001000.00000 77 A51 -0.07683 0.01824 0.000001000.00000 78 D1 0.14571 -0.13715 0.000001000.00000 79 D2 0.02005 -0.00995 0.000001000.00000 80 D3 0.03523 -0.02451 0.000001000.00000 81 D4 0.13028 -0.13048 0.000001000.00000 82 D5 0.00462 -0.00328 0.000001000.00000 83 D6 0.01980 -0.01785 0.000001000.00000 84 D7 -0.00506 0.01019 0.000001000.00000 85 D8 -0.01653 0.02572 0.000001000.00000 86 D9 0.01080 -0.00230 0.000001000.00000 87 D10 -0.00067 0.01323 0.000001000.00000 88 D11 -0.12763 0.13176 0.000001000.00000 89 D12 -0.13631 0.10770 0.000001000.00000 90 D13 -0.13097 0.10745 0.000001000.00000 91 D14 -0.00441 0.00660 0.000001000.00000 92 D15 -0.01309 -0.01746 0.000001000.00000 93 D16 -0.00774 -0.01771 0.000001000.00000 94 D17 -0.01852 0.00769 0.000001000.00000 95 D18 -0.02719 -0.01637 0.000001000.00000 96 D19 -0.02185 -0.01662 0.000001000.00000 97 D20 -0.09324 0.01787 0.000001000.00000 98 D21 -0.02020 0.01715 0.000001000.00000 99 D22 -0.01260 0.00781 0.000001000.00000 100 D23 -0.08028 0.00130 0.000001000.00000 101 D24 -0.00724 0.00058 0.000001000.00000 102 D25 0.00035 -0.00877 0.000001000.00000 103 D26 -0.09228 0.01408 0.000001000.00000 104 D27 -0.01924 0.01336 0.000001000.00000 105 D28 -0.01164 0.00402 0.000001000.00000 106 D29 -0.00585 -0.01097 0.000001000.00000 107 D30 -0.00875 -0.03914 0.000001000.00000 108 D31 0.00956 -0.06328 0.000001000.00000 109 D32 0.00328 0.01755 0.000001000.00000 110 D33 0.00039 -0.01062 0.000001000.00000 111 D34 0.01870 -0.03476 0.000001000.00000 112 D35 -0.00615 0.01746 0.000001000.00000 113 D36 -0.00905 -0.01072 0.000001000.00000 114 D37 0.00926 -0.03485 0.000001000.00000 115 D38 0.13705 -0.11136 0.000001000.00000 116 D39 0.00992 0.01812 0.000001000.00000 117 D40 0.02878 -0.06903 0.000001000.00000 118 D41 0.13928 -0.07895 0.000001000.00000 119 D42 0.01215 0.05053 0.000001000.00000 120 D43 0.03101 -0.03662 0.000001000.00000 121 D44 0.15067 -0.06046 0.000001000.00000 122 D45 0.02354 0.06902 0.000001000.00000 123 D46 0.04240 -0.01812 0.000001000.00000 124 D47 -0.07329 0.02964 0.000001000.00000 125 D48 -0.05338 -0.01921 0.000001000.00000 126 D49 -0.04923 0.00008 0.000001000.00000 127 D50 -0.14459 0.11747 0.000001000.00000 128 D51 -0.13344 0.10823 0.000001000.00000 129 D52 -0.01199 -0.00983 0.000001000.00000 130 D53 -0.00084 -0.01906 0.000001000.00000 131 D54 -0.02949 0.08043 0.000001000.00000 132 D55 -0.01834 0.07119 0.000001000.00000 133 D56 0.00435 0.01238 0.000001000.00000 134 D57 0.07189 0.00952 0.000001000.00000 135 D58 0.02598 -0.01957 0.000001000.00000 136 D59 0.01139 -0.01210 0.000001000.00000 137 D60 0.07893 -0.01496 0.000001000.00000 138 D61 0.03302 -0.04406 0.000001000.00000 139 D62 0.00755 -0.01344 0.000001000.00000 140 D63 0.07510 -0.01630 0.000001000.00000 141 D64 0.02919 -0.04540 0.000001000.00000 142 D65 0.16576 -0.07033 0.000001000.00000 143 D66 0.10663 -0.02317 0.000001000.00000 144 D67 0.02995 -0.00905 0.000001000.00000 145 D68 0.19442 -0.15815 0.000001000.00000 146 D69 0.11516 0.02336 0.000001000.00000 147 D70 0.03848 0.03748 0.000001000.00000 148 D71 0.20295 -0.11162 0.000001000.00000 149 D72 -0.04028 0.01987 0.000001000.00000 150 D73 -0.04732 -0.01689 0.000001000.00000 151 D74 0.00359 -0.00566 0.000001000.00000 152 D75 -0.14125 0.03261 0.000001000.00000 153 D76 0.08885 -0.08320 0.000001000.00000 154 D77 0.13710 -0.04329 0.000001000.00000 155 D78 -0.00774 -0.00502 0.000001000.00000 156 D79 0.22236 -0.12083 0.000001000.00000 157 D80 -0.06598 0.11744 0.000001000.00000 158 D81 -0.21082 0.15572 0.000001000.00000 159 D82 0.01927 0.03991 0.000001000.00000 160 D83 -0.03983 0.06064 0.000001000.00000 161 D84 -0.02956 0.08542 0.000001000.00000 162 D85 -0.01683 0.01752 0.000001000.00000 163 D86 -0.00656 0.04230 0.000001000.00000 164 D87 -0.22488 0.14945 0.000001000.00000 165 D88 -0.21461 0.17423 0.000001000.00000 166 D89 -0.14605 0.06724 0.000001000.00000 167 D90 0.08693 -0.07479 0.000001000.00000 168 D91 0.03541 -0.02301 0.000001000.00000 169 D92 0.02754 -0.04276 0.000001000.00000 RFO step: Lambda0=1.229641231D-07 Lambda=-1.33083837D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180593 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63199 0.00003 0.00000 0.00024 0.00025 2.63223 R2 2.64064 0.00006 0.00000 -0.00008 -0.00008 2.64056 R3 2.07993 0.00000 0.00000 -0.00001 -0.00001 2.07993 R4 2.81644 0.00000 0.00000 0.00009 0.00009 2.81652 R5 2.08313 -0.00001 0.00000 0.00000 0.00000 2.08313 R6 4.09279 0.00004 0.00000 -0.00185 -0.00186 4.09094 R7 2.87792 -0.00001 0.00000 0.00009 0.00009 2.87801 R8 2.12811 0.00000 0.00000 -0.00005 -0.00005 2.12807 R9 2.12110 -0.00001 0.00000 0.00004 0.00004 2.12115 R10 2.81675 0.00000 0.00000 0.00002 0.00002 2.81677 R11 2.12810 -0.00001 0.00000 0.00001 0.00001 2.12811 R12 2.12107 -0.00001 0.00000 -0.00007 -0.00007 2.12101 R13 2.63244 0.00004 0.00000 0.00013 0.00013 2.63257 R14 2.08322 0.00002 0.00000 -0.00002 -0.00002 2.08320 R15 4.08165 0.00025 0.00000 0.00088 0.00088 4.08253 R16 2.07990 0.00000 0.00000 -0.00002 -0.00002 2.07989 R17 4.23406 -0.00009 0.00000 0.00302 0.00302 4.23708 R18 2.81383 0.00003 0.00000 0.00008 0.00008 2.81391 R19 2.66285 -0.00005 0.00000 -0.00028 -0.00028 2.66257 R20 2.30660 -0.00005 0.00000 -0.00005 -0.00005 2.30655 R21 2.66136 -0.00001 0.00000 -0.00005 -0.00005 2.66131 R22 2.06511 0.00000 0.00000 0.00004 0.00004 2.06515 R23 2.81469 0.00004 0.00000 -0.00012 -0.00012 2.81457 R24 2.06529 0.00003 0.00000 0.00002 0.00002 2.06531 R25 2.66235 0.00001 0.00000 0.00013 0.00013 2.66248 R26 2.30644 0.00011 0.00000 0.00000 0.00000 2.30644 A1 2.06339 0.00000 0.00000 0.00004 0.00004 2.06343 A2 2.10720 0.00000 0.00000 -0.00012 -0.00012 2.10709 A3 2.09984 0.00000 0.00000 0.00007 0.00007 2.09991 A4 2.09340 0.00000 0.00000 0.00034 0.00034 2.09375 A5 2.09421 0.00000 0.00000 -0.00017 -0.00017 2.09404 A6 1.68673 0.00007 0.00000 0.00050 0.00051 1.68723 A7 2.02919 0.00000 0.00000 -0.00009 -0.00009 2.02911 A8 1.65452 -0.00003 0.00000 -0.00055 -0.00055 1.65397 A9 1.71166 -0.00004 0.00000 -0.00018 -0.00018 1.71148 A10 1.98202 0.00001 0.00000 0.00000 0.00000 1.98202 A11 1.87531 0.00000 0.00000 0.00035 0.00035 1.87566 A12 1.92137 -0.00001 0.00000 -0.00022 -0.00022 1.92115 A13 1.90377 -0.00001 0.00000 0.00006 0.00006 1.90383 A14 1.91899 0.00000 0.00000 -0.00006 -0.00006 1.91893 A15 1.85767 0.00000 0.00000 -0.00013 -0.00013 1.85754 A16 1.98208 0.00001 0.00000 -0.00010 -0.00010 1.98197 A17 1.90383 0.00001 0.00000 -0.00003 -0.00003 1.90380 A18 1.91877 -0.00002 0.00000 0.00015 0.00015 1.91892 A19 1.87536 -0.00003 0.00000 -0.00025 -0.00025 1.87511 A20 1.92180 0.00002 0.00000 0.00003 0.00002 1.92183 A21 1.85726 0.00001 0.00000 0.00022 0.00022 1.85747 A22 2.09281 0.00000 0.00000 -0.00044 -0.00044 2.09237 A23 2.02863 0.00000 0.00000 0.00025 0.00025 2.02887 A24 1.65829 -0.00007 0.00000 0.00026 0.00025 1.65855 A25 2.09374 0.00000 0.00000 0.00012 0.00012 2.09386 A26 1.68769 0.00004 0.00000 0.00020 0.00020 1.68789 A27 1.71114 0.00001 0.00000 -0.00027 -0.00027 1.71087 A28 2.06320 -0.00002 0.00000 -0.00013 -0.00013 2.06307 A29 2.10000 0.00001 0.00000 0.00008 0.00008 2.10008 A30 2.10721 0.00001 0.00000 0.00005 0.00005 2.10726 A31 1.74208 0.00005 0.00000 -0.00185 -0.00185 1.74023 A32 1.90260 0.00003 0.00000 0.00011 0.00011 1.90271 A33 2.35216 0.00001 0.00000 0.00022 0.00022 2.35238 A34 2.02839 -0.00004 0.00000 -0.00033 -0.00033 2.02806 A35 1.74127 0.00005 0.00000 0.00129 0.00129 1.74256 A36 1.87749 0.00001 0.00000 -0.00019 -0.00019 1.87730 A37 1.54721 -0.00005 0.00000 -0.00004 -0.00004 1.54717 A38 1.86786 -0.00002 0.00000 -0.00015 -0.00015 1.86771 A39 2.10396 0.00000 0.00000 -0.00029 -0.00029 2.10367 A40 2.20246 0.00001 0.00000 -0.00003 -0.00003 2.20243 A41 1.87761 -0.00002 0.00000 0.00026 0.00026 1.87787 A42 1.74522 0.00004 0.00000 -0.00035 -0.00035 1.74487 A43 1.54822 -0.00002 0.00000 -0.00019 -0.00019 1.54803 A44 1.86718 0.00000 0.00000 0.00014 0.00014 1.86733 A45 2.20251 0.00000 0.00000 -0.00037 -0.00037 2.20214 A46 2.10213 0.00001 0.00000 0.00037 0.00037 2.10250 A47 1.90278 0.00000 0.00000 -0.00010 -0.00010 1.90268 A48 2.35188 -0.00002 0.00000 0.00001 0.00001 2.35189 A49 2.02848 0.00002 0.00000 0.00009 0.00009 2.02857 A50 1.88426 -0.00001 0.00000 0.00002 0.00002 1.88428 A51 1.82060 0.00002 0.00000 0.00173 0.00172 1.82233 D1 0.58684 0.00000 0.00000 -0.00022 -0.00023 0.58662 D2 -2.95222 0.00000 0.00000 -0.00001 -0.00001 -2.95223 D3 -1.14894 0.00000 0.00000 0.00004 0.00004 -1.14889 D4 -2.72513 0.00001 0.00000 -0.00029 -0.00029 -2.72542 D5 0.01899 0.00001 0.00000 -0.00008 -0.00008 0.01892 D6 1.82228 0.00001 0.00000 -0.00002 -0.00002 1.82226 D7 0.00055 0.00000 0.00000 -0.00083 -0.00083 -0.00028 D8 2.97238 0.00000 0.00000 -0.00082 -0.00082 2.97155 D9 -2.97141 -0.00001 0.00000 -0.00075 -0.00075 -2.97216 D10 0.00042 -0.00001 0.00000 -0.00074 -0.00074 -0.00032 D11 -0.56102 -0.00001 0.00000 0.00296 0.00296 -0.55806 D12 1.54593 -0.00002 0.00000 0.00328 0.00328 1.54921 D13 -2.72115 -0.00002 0.00000 0.00320 0.00320 -2.71795 D14 2.96374 -0.00001 0.00000 0.00278 0.00278 2.96652 D15 -1.21249 -0.00001 0.00000 0.00310 0.00310 -1.20939 D16 0.80361 -0.00001 0.00000 0.00302 0.00302 0.80663 D17 1.19310 0.00005 0.00000 0.00328 0.00329 1.19638 D18 -2.98313 0.00004 0.00000 0.00360 0.00361 -2.97953 D19 -0.96703 0.00004 0.00000 0.00353 0.00353 -0.96350 D20 -0.94412 -0.00001 0.00000 0.00092 0.00092 -0.94321 D21 1.00146 0.00000 0.00000 0.00121 0.00121 1.00268 D22 -3.05222 -0.00001 0.00000 0.00112 0.00112 -3.05110 D23 -3.05482 -0.00002 0.00000 0.00059 0.00059 -3.05424 D24 -1.10924 -0.00001 0.00000 0.00088 0.00088 -1.10836 D25 1.12026 -0.00001 0.00000 0.00079 0.00079 1.12105 D26 1.17911 -0.00001 0.00000 0.00082 0.00082 1.17993 D27 3.12469 0.00000 0.00000 0.00111 0.00111 3.12581 D28 -0.92899 0.00000 0.00000 0.00102 0.00102 -0.92797 D29 -0.00103 0.00001 0.00000 -0.00426 -0.00426 -0.00528 D30 2.08997 -0.00001 0.00000 -0.00466 -0.00466 2.08531 D31 -2.16289 -0.00001 0.00000 -0.00433 -0.00433 -2.16722 D32 -2.09188 0.00001 0.00000 -0.00475 -0.00475 -2.09663 D33 -0.00088 -0.00001 0.00000 -0.00515 -0.00515 -0.00603 D34 2.02944 -0.00001 0.00000 -0.00482 -0.00482 2.02462 D35 2.16040 0.00001 0.00000 -0.00459 -0.00459 2.15581 D36 -2.03179 -0.00001 0.00000 -0.00499 -0.00499 -2.03678 D37 -0.00147 -0.00001 0.00000 -0.00466 -0.00466 -0.00613 D38 0.56279 0.00000 0.00000 0.00348 0.00348 0.56627 D39 -2.96653 0.00001 0.00000 0.00331 0.00331 -2.96322 D40 -1.19461 -0.00001 0.00000 0.00318 0.00318 -1.19143 D41 -1.54431 0.00000 0.00000 0.00375 0.00375 -1.54055 D42 1.20956 0.00002 0.00000 0.00358 0.00358 1.21314 D43 2.98148 0.00000 0.00000 0.00345 0.00345 2.98493 D44 2.72301 -0.00001 0.00000 0.00362 0.00362 2.72663 D45 -0.80631 0.00001 0.00000 0.00345 0.00345 -0.80287 D46 0.96561 -0.00001 0.00000 0.00332 0.00332 0.96892 D47 1.61017 -0.00003 0.00000 -0.00343 -0.00343 1.60673 D48 -0.58638 -0.00005 0.00000 -0.00343 -0.00342 -0.58981 D49 -2.61364 -0.00003 0.00000 -0.00327 -0.00326 -2.61691 D50 -0.58807 0.00000 0.00000 -0.00077 -0.00077 -0.58884 D51 2.72402 0.00001 0.00000 -0.00078 -0.00078 2.72324 D52 2.95575 -0.00001 0.00000 -0.00061 -0.00061 2.95514 D53 -0.01535 -0.00001 0.00000 -0.00062 -0.00062 -0.01597 D54 1.15260 -0.00006 0.00000 -0.00045 -0.00045 1.15215 D55 -1.81850 -0.00005 0.00000 -0.00045 -0.00045 -1.81895 D56 1.10317 0.00001 0.00000 0.00109 0.00109 1.10426 D57 3.04967 0.00002 0.00000 0.00118 0.00118 3.05085 D58 -1.12679 0.00003 0.00000 0.00150 0.00150 -1.12529 D59 -1.00779 0.00002 0.00000 0.00146 0.00146 -1.00634 D60 0.93870 0.00003 0.00000 0.00155 0.00155 0.94025 D61 3.04543 0.00003 0.00000 0.00187 0.00187 3.04729 D62 -3.13066 0.00000 0.00000 0.00134 0.00134 -3.12931 D63 -1.18416 0.00001 0.00000 0.00144 0.00144 -1.18272 D64 0.92256 0.00001 0.00000 0.00175 0.00176 0.92432 D65 -0.35532 0.00000 0.00000 0.00451 0.00451 -0.35081 D66 1.94611 0.00004 0.00000 0.00089 0.00089 1.94700 D67 -0.00702 0.00001 0.00000 0.00063 0.00063 -0.00639 D68 -2.69241 0.00001 0.00000 0.00155 0.00155 -2.69085 D69 -1.20491 0.00001 0.00000 0.00077 0.00077 -1.20414 D70 3.12515 -0.00002 0.00000 0.00051 0.00051 3.12567 D71 0.43976 -0.00002 0.00000 0.00143 0.00143 0.44120 D72 0.01226 -0.00004 0.00000 -0.00098 -0.00098 0.01128 D73 -3.12187 -0.00001 0.00000 -0.00089 -0.00089 -3.12276 D74 0.00342 -0.00001 0.00000 -0.00158 -0.00158 0.00184 D75 -1.85857 -0.00004 0.00000 -0.00135 -0.00135 -1.85992 D76 1.77811 -0.00005 0.00000 -0.00179 -0.00180 1.77632 D77 1.86119 0.00005 0.00000 -0.00028 -0.00028 1.86091 D78 -0.00080 0.00001 0.00000 -0.00005 -0.00005 -0.00084 D79 -2.64730 0.00001 0.00000 -0.00049 -0.00049 -2.64779 D80 -1.76982 0.00005 0.00000 -0.00135 -0.00135 -1.77117 D81 2.65138 0.00001 0.00000 -0.00112 -0.00112 2.65026 D82 0.00488 0.00001 0.00000 -0.00157 -0.00157 0.00331 D83 -1.94626 -0.00003 0.00000 -0.00074 -0.00074 -1.94700 D84 1.20714 -0.00003 0.00000 -0.00132 -0.00132 1.20582 D85 0.00837 -0.00004 0.00000 -0.00056 -0.00056 0.00781 D86 -3.12142 -0.00004 0.00000 -0.00114 -0.00114 -3.12255 D87 2.68908 -0.00004 0.00000 -0.00039 -0.00039 2.68869 D88 -0.44071 -0.00003 0.00000 -0.00097 -0.00097 -0.44168 D89 -1.25796 0.00003 0.00000 -0.00229 -0.00229 -1.26025 D90 2.43876 0.00003 0.00000 -0.00269 -0.00269 2.43608 D91 -0.01276 0.00005 0.00000 0.00095 0.00095 -0.01181 D92 3.11948 0.00004 0.00000 0.00141 0.00141 3.12090 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.007959 0.001800 NO RMS Displacement 0.001806 0.001200 NO Predicted change in Energy=-6.039477D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571482 1.137575 0.462669 2 6 0 -0.270814 1.139610 -0.035805 3 6 0 0.634213 2.288733 0.250298 4 6 0 -0.093629 3.620815 0.373815 5 6 0 -1.567383 3.514929 0.177240 6 6 0 -2.239128 2.360177 0.572248 7 1 0 0.080049 4.041052 1.404079 8 1 0 0.339810 4.362389 -0.348648 9 1 0 1.164969 2.068042 1.218672 10 1 0 1.429425 2.358600 -0.538803 11 1 0 0.218150 0.188473 -0.303056 12 1 0 -2.115378 0.192284 0.611109 13 1 0 -3.313976 2.387272 0.807513 14 1 0 -2.116232 4.466312 0.082997 15 6 0 -1.789659 0.773348 -2.394762 16 6 0 -0.769495 1.797375 -2.037092 17 6 0 -1.443659 3.028652 -1.924065 18 6 0 -2.880948 2.766006 -2.213121 19 8 0 -3.051631 1.393723 -2.482878 20 8 0 -1.761231 -0.425223 -2.623716 21 8 0 -3.885770 3.456332 -2.271796 22 1 0 0.278015 1.658459 -2.315839 23 1 0 -1.014406 4.017841 -2.102130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392918 0.000000 3 C 2.497070 1.490440 0.000000 4 C 2.891094 2.521024 1.522975 0.000000 5 C 2.394430 2.714520 2.521094 1.490571 0.000000 6 C 1.397324 2.394530 2.892204 2.496347 1.393099 7 H 3.470445 3.258027 2.170008 1.126148 2.120370 8 H 3.835453 3.295002 2.178408 1.122388 2.152239 9 H 2.987553 2.120653 1.126124 2.170013 3.262484 10 H 3.391061 2.151687 1.122464 2.178475 3.290999 11 H 2.165620 1.102347 2.211425 3.512311 3.805800 12 H 1.100651 2.172175 3.476426 3.987305 3.395366 13 H 2.171853 3.395391 3.988533 3.475680 2.172427 14 H 3.394318 3.806131 3.512091 2.211416 1.102383 15 C 2.888801 2.829437 3.894597 4.318518 3.765749 16 C 2.706903 2.164830 2.728366 3.097451 2.913741 17 C 3.047787 2.917117 3.097238 2.730108 2.160383 18 C 3.395046 3.768112 4.318863 3.897702 2.828456 19 O 3.306463 3.712908 4.675119 4.676580 3.711972 20 O 3.464696 3.371547 4.622085 5.304386 4.838154 21 O 4.267302 4.840947 5.306081 4.626731 3.372852 22 H 3.378175 2.401869 2.666305 3.350104 3.614888 23 H 3.896724 3.620337 3.352861 2.671284 2.398798 6 7 8 9 10 6 C 0.000000 7 H 2.982594 0.000000 8 H 3.392318 1.800774 0.000000 9 H 3.477223 2.259247 2.898519 0.000000 10 H 3.833108 2.902801 2.288797 1.800856 0.000000 11 H 3.394211 4.216130 4.175938 2.597095 2.496441 12 H 2.171770 4.501302 4.933443 3.827307 4.310552 13 H 1.100628 3.822340 4.311374 4.509091 4.930846 14 H 2.165704 2.598029 2.495848 4.219921 4.171423 15 C 3.394583 5.348354 4.647842 4.843858 4.039815 16 C 3.047167 4.194935 3.265073 3.796764 2.719392 17 C 2.703925 3.797787 2.727921 4.195772 3.259222 18 C 2.887024 4.845346 4.049441 5.351056 4.642051 19 O 3.305751 5.650151 4.986961 5.651185 4.978983 20 O 4.266266 6.289759 5.701889 5.435344 4.719833 21 O 3.464329 5.438904 4.730218 6.294496 5.697331 22 H 3.894800 4.421960 3.344383 3.667044 2.230201 23 H 3.376402 3.673128 2.242166 4.424829 3.342062 11 12 13 14 15 11 H 0.000000 12 H 2.506205 0.000000 13 H 4.306273 2.508622 0.000000 14 H 4.888587 4.306533 2.506376 0.000000 15 C 2.957804 3.078797 3.896519 4.459139 0.000000 16 C 2.563375 3.376491 3.861883 3.664929 1.489058 17 C 3.668228 3.863069 3.372087 2.558812 2.329736 18 C 4.460541 3.896976 3.074928 2.957700 2.279165 19 O 4.110440 3.448591 3.447120 4.110899 1.408972 20 O 3.111276 3.312224 4.700477 5.601735 1.220574 21 O 5.603303 4.701005 3.309378 3.113900 3.406936 22 H 2.493139 4.055247 4.815485 4.401235 2.250540 23 H 4.406804 4.817540 4.051271 2.487956 3.348639 16 17 18 19 20 16 C 0.000000 17 C 1.408302 0.000000 18 C 2.329692 1.489408 0.000000 19 O 2.360043 2.360262 1.408922 0.000000 20 O 2.503520 3.538307 3.406801 2.234621 0.000000 21 O 3.538135 2.503544 1.220517 2.234883 4.438917 22 H 1.092829 2.234967 3.349068 3.344328 2.931732 23 H 2.234878 1.092913 2.250197 3.343837 4.535484 21 22 23 21 O 0.000000 22 H 4.535570 0.000000 23 H 2.930667 2.698649 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.843426 -0.697051 1.435804 2 6 0 1.304133 -1.356538 0.298683 3 6 0 2.402287 -0.760545 -0.513882 4 6 0 2.402929 0.762429 -0.512603 5 6 0 1.300878 1.357978 0.295238 6 6 0 0.841512 0.700270 1.434153 7 1 0 3.375368 1.129774 -0.079440 8 1 0 2.359835 1.146219 -1.566454 9 1 0 3.376977 -1.129459 -0.087224 10 1 0 2.352407 -1.142565 -1.568158 11 1 0 1.154645 -2.443661 0.193867 12 1 0 0.344539 -1.252356 2.244619 13 1 0 0.340900 1.256262 2.241397 14 1 0 1.150924 2.444922 0.188870 15 6 0 -1.464322 -1.140717 -0.244266 16 6 0 -0.276487 -0.703423 -1.028558 17 6 0 -0.277604 0.704879 -1.027303 18 6 0 -1.467211 1.138445 -0.242961 19 8 0 -2.152087 -0.002241 0.220550 20 8 0 -1.945638 -2.221261 0.056665 21 8 0 -1.951877 2.217652 0.057162 22 1 0 0.144276 -1.347673 -1.804559 23 1 0 0.139684 1.350972 -1.803765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580584 0.8588594 0.6513515 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 468.6869919147 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000115 -0.000063 0.000320 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515021912335E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-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 0.000041591 -0.000027631 -0.000027304 2 6 -0.000030377 0.000042976 0.000019913 3 6 0.000008022 0.000011080 0.000001520 4 6 0.000010085 -0.000007359 -0.000073102 5 6 -0.000028317 0.000079719 0.000244169 6 6 0.000005373 -0.000016108 0.000000383 7 1 -0.000000948 -0.000008647 -0.000001254 8 1 -0.000056294 -0.000027964 -0.000070921 9 1 -0.000015479 0.000003650 0.000002809 10 1 0.000001980 0.000003427 0.000011116 11 1 -0.000003304 0.000004536 -0.000016108 12 1 0.000009692 -0.000000284 0.000022875 13 1 0.000004256 0.000004292 0.000028136 14 1 -0.000010592 0.000001860 -0.000014082 15 6 -0.000013101 -0.000052112 0.000028341 16 6 0.000012354 -0.000112678 -0.000012798 17 6 0.000000999 0.000060249 -0.000133169 18 6 0.000059720 -0.000081775 -0.000048646 19 8 -0.000058519 0.000094953 -0.000097474 20 8 0.000041264 -0.000040828 -0.000013225 21 8 -0.000092782 0.000045448 0.000048886 22 1 0.000016319 0.000004663 0.000035361 23 1 0.000098059 0.000018532 0.000064572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244169 RMS 0.000053239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161397 RMS 0.000026720 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 29 30 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 --- -0.06841 0.00114 0.00516 0.00874 0.01029 Eigenvalues --- 0.01152 0.01308 0.01755 0.02224 0.02500 Eigenvalues --- 0.02822 0.02982 0.03352 0.03577 0.03716 Eigenvalues --- 0.04055 0.04189 0.04381 0.04499 0.04922 Eigenvalues --- 0.05143 0.05588 0.05939 0.06267 0.06846 Eigenvalues --- 0.09034 0.09039 0.09564 0.10190 0.11198 Eigenvalues --- 0.11357 0.12070 0.12972 0.14216 0.15432 Eigenvalues --- 0.16143 0.18363 0.18886 0.19865 0.28084 Eigenvalues --- 0.29389 0.32215 0.34411 0.36630 0.38609 Eigenvalues --- 0.39203 0.39340 0.39886 0.40086 0.40646 Eigenvalues --- 0.40986 0.41304 0.43616 0.44139 0.46694 Eigenvalues --- 0.49299 0.50875 0.52939 0.58317 0.67132 Eigenvalues --- 0.72620 0.83743 1.096581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D88 R17 D87 1 0.55942 0.42477 0.19725 0.17182 0.16923 D68 D79 D81 D11 D1 1 -0.14264 -0.14084 0.13703 0.13291 -0.12946 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01979 -0.10304 0.00005 -0.06841 2 R2 -0.02373 0.08532 0.00000 0.00114 3 R3 0.00389 0.00268 -0.00002 0.00516 4 R4 0.05572 -0.01621 -0.00006 0.00874 5 R5 0.00576 0.00145 0.00000 0.01029 6 R6 -0.02611 0.55942 -0.00001 0.01152 7 R7 0.07180 0.00111 -0.00001 0.01308 8 R8 0.00891 0.00400 0.00000 0.01755 9 R9 0.00883 0.00037 0.00000 0.02224 10 R10 0.02404 -0.02365 0.00000 0.02500 11 R11 0.00890 0.00756 0.00000 0.02822 12 R12 -0.01159 -0.01190 0.00001 0.02982 13 R13 0.01791 -0.10414 -0.00002 0.03352 14 R14 0.00575 -0.00272 0.00003 0.03577 15 R15 0.06566 0.42477 0.00001 0.03716 16 R16 0.00390 0.00437 0.00001 0.04055 17 R17 0.44653 0.17182 0.00002 0.04189 18 R18 0.03255 0.01140 0.00000 0.04381 19 R19 0.03231 0.00449 0.00001 0.04499 20 R20 -0.07801 -0.00581 -0.00001 0.04922 21 R21 -0.04062 -0.09429 -0.00003 0.05143 22 R22 0.00484 -0.00631 -0.00003 0.05588 23 R23 0.01951 -0.00302 -0.00001 0.05939 24 R24 0.01285 -0.01729 -0.00003 0.06267 25 R25 0.01739 0.01209 0.00002 0.06846 26 R26 -0.08738 0.10680 0.00001 0.09034 27 A1 -0.00931 0.01430 -0.00003 0.09039 28 A2 0.00089 0.02206 -0.00005 0.09564 29 A3 0.00601 -0.03519 -0.00002 0.10190 30 A4 -0.03551 0.04009 0.00000 0.11198 31 A5 -0.00987 0.00578 0.00001 0.11357 32 A6 0.06441 -0.07099 -0.00003 0.12070 33 A7 0.00143 -0.00348 0.00000 0.12972 34 A8 0.06732 -0.06515 0.00007 0.14216 35 A9 -0.01872 0.02761 -0.00002 0.15432 36 A10 -0.03590 0.00979 -0.00002 0.16143 37 A11 0.00743 -0.01991 0.00005 0.18363 38 A12 0.00987 0.01317 0.00011 0.18886 39 A13 0.00688 -0.01285 -0.00007 0.19865 40 A14 0.01672 0.00452 -0.00016 0.28084 41 A15 -0.00333 0.00405 -0.00009 0.29389 42 A16 -0.02484 0.01765 -0.00002 0.32215 43 A17 0.00689 -0.02490 -0.00001 0.34411 44 A18 0.03510 0.01809 0.00008 0.36630 45 A19 0.00658 -0.01650 0.00005 0.38609 46 A20 -0.01853 0.01711 0.00001 0.39203 47 A21 -0.00452 -0.01508 -0.00002 0.39340 48 A22 -0.03064 0.03365 0.00001 0.39886 49 A23 -0.00880 -0.00954 0.00000 0.40086 50 A24 0.07265 -0.02070 -0.00003 0.40646 51 A25 -0.00683 0.02452 0.00001 0.40986 52 A26 0.06026 -0.03378 0.00001 0.41304 53 A27 -0.01520 -0.07028 0.00005 0.43616 54 A28 -0.01104 0.01534 -0.00001 0.44139 55 A29 0.00650 -0.03777 -0.00008 0.46694 56 A30 0.00278 0.02508 -0.00001 0.49299 57 A31 -0.00662 0.02139 -0.00006 0.50875 58 A32 -0.04254 -0.01193 -0.00002 0.52939 59 A33 0.04036 -0.00224 0.00002 0.58317 60 A34 0.00225 0.01452 0.00000 0.67132 61 A35 0.10056 -0.04143 0.00009 0.72620 62 A36 0.02742 0.00469 0.00011 0.83743 63 A37 0.04018 -0.08812 0.00006 1.09658 64 A38 0.02157 0.01496 0.000001000.00000 65 A39 -0.09422 0.02641 0.000001000.00000 66 A40 -0.01282 0.02293 0.000001000.00000 67 A41 -0.03370 -0.04246 0.000001000.00000 68 A42 0.13279 -0.01510 0.000001000.00000 69 A43 0.10278 -0.07845 0.000001000.00000 70 A44 0.02173 0.01737 0.000001000.00000 71 A45 -0.05033 0.06032 0.000001000.00000 72 A46 -0.07450 -0.00850 0.000001000.00000 73 A47 -0.03279 -0.00912 0.000001000.00000 74 A48 0.02996 -0.00635 0.000001000.00000 75 A49 0.00274 0.01523 0.000001000.00000 76 A50 0.03254 -0.01163 0.000001000.00000 77 A51 -0.07686 0.03358 0.000001000.00000 78 D1 0.14558 -0.12946 0.000001000.00000 79 D2 0.01997 -0.00878 0.000001000.00000 80 D3 0.03527 -0.01870 0.000001000.00000 81 D4 0.13023 -0.12518 0.000001000.00000 82 D5 0.00462 -0.00450 0.000001000.00000 83 D6 0.01992 -0.01441 0.000001000.00000 84 D7 -0.00511 0.00114 0.000001000.00000 85 D8 -0.01649 0.02127 0.000001000.00000 86 D9 0.01068 -0.00890 0.000001000.00000 87 D10 -0.00070 0.01123 0.000001000.00000 88 D11 -0.12735 0.13291 0.000001000.00000 89 D12 -0.13599 0.10905 0.000001000.00000 90 D13 -0.13065 0.10969 0.000001000.00000 91 D14 -0.00416 0.01500 0.000001000.00000 92 D15 -0.01280 -0.00886 0.000001000.00000 93 D16 -0.00746 -0.00822 0.000001000.00000 94 D17 -0.01828 0.01832 0.000001000.00000 95 D18 -0.02692 -0.00554 0.000001000.00000 96 D19 -0.02158 -0.00489 0.000001000.00000 97 D20 -0.09326 0.00244 0.000001000.00000 98 D21 -0.02005 0.00335 0.000001000.00000 99 D22 -0.01254 -0.00474 0.000001000.00000 100 D23 -0.08034 -0.01445 0.000001000.00000 101 D24 -0.00714 -0.01354 0.000001000.00000 102 D25 0.00038 -0.02163 0.000001000.00000 103 D26 -0.09232 -0.00230 0.000001000.00000 104 D27 -0.01912 -0.00139 0.000001000.00000 105 D28 -0.01160 -0.00948 0.000001000.00000 106 D29 -0.00605 -0.01763 0.000001000.00000 107 D30 -0.00897 -0.04457 0.000001000.00000 108 D31 0.00942 -0.06687 0.000001000.00000 109 D32 0.00298 0.01030 0.000001000.00000 110 D33 0.00007 -0.01665 0.000001000.00000 111 D34 0.01845 -0.03894 0.000001000.00000 112 D35 -0.00644 0.01026 0.000001000.00000 113 D36 -0.00935 -0.01669 0.000001000.00000 114 D37 0.00903 -0.03898 0.000001000.00000 115 D38 0.13717 -0.10523 0.000001000.00000 116 D39 0.01003 0.03217 0.000001000.00000 117 D40 0.02902 -0.05992 0.000001000.00000 118 D41 0.13944 -0.07350 0.000001000.00000 119 D42 0.01231 0.06390 0.000001000.00000 120 D43 0.03130 -0.02819 0.000001000.00000 121 D44 0.15083 -0.05538 0.000001000.00000 122 D45 0.02370 0.08202 0.000001000.00000 123 D46 0.04269 -0.01007 0.000001000.00000 124 D47 -0.07335 0.02559 0.000001000.00000 125 D48 -0.05338 -0.02212 0.000001000.00000 126 D49 -0.04924 -0.00301 0.000001000.00000 127 D50 -0.14451 0.11982 0.000001000.00000 128 D51 -0.13345 0.10597 0.000001000.00000 129 D52 -0.01191 -0.01527 0.000001000.00000 130 D53 -0.00085 -0.02912 0.000001000.00000 131 D54 -0.02956 0.08249 0.000001000.00000 132 D55 -0.01850 0.06864 0.000001000.00000 133 D56 0.00445 0.00065 0.000001000.00000 134 D57 0.07213 0.00014 0.000001000.00000 135 D58 0.02626 -0.02468 0.000001000.00000 136 D59 0.01153 -0.02395 0.000001000.00000 137 D60 0.07921 -0.02446 0.000001000.00000 138 D61 0.03334 -0.04929 0.000001000.00000 139 D62 0.00767 -0.02547 0.000001000.00000 140 D63 0.07535 -0.02598 0.000001000.00000 141 D64 0.02948 -0.05080 0.000001000.00000 142 D65 0.16599 -0.08003 0.000001000.00000 143 D66 0.10681 -0.01926 0.000001000.00000 144 D67 0.03002 -0.01247 0.000001000.00000 145 D68 0.19451 -0.14264 0.000001000.00000 146 D69 0.11521 0.03068 0.000001000.00000 147 D70 0.03842 0.03748 0.000001000.00000 148 D71 0.20291 -0.09269 0.000001000.00000 149 D72 -0.04040 0.02398 0.000001000.00000 150 D73 -0.04734 -0.01546 0.000001000.00000 151 D74 0.00346 0.00755 0.000001000.00000 152 D75 -0.14152 0.03482 0.000001000.00000 153 D76 0.08855 -0.10237 0.000001000.00000 154 D77 0.13723 -0.03091 0.000001000.00000 155 D78 -0.00775 -0.00365 0.000001000.00000 156 D79 0.22232 -0.14084 0.000001000.00000 157 D80 -0.06602 0.10977 0.000001000.00000 158 D81 -0.21100 0.13703 0.000001000.00000 159 D82 0.01907 -0.00016 0.000001000.00000 160 D83 -0.04009 0.06557 0.000001000.00000 161 D84 -0.02974 0.09359 0.000001000.00000 162 D85 -0.01688 0.01861 0.000001000.00000 163 D86 -0.00653 0.04664 0.000001000.00000 164 D87 -0.22511 0.16923 0.000001000.00000 165 D88 -0.21476 0.19725 0.000001000.00000 166 D89 -0.14611 0.09816 0.000001000.00000 167 D90 0.08693 -0.06584 0.000001000.00000 168 D91 0.03552 -0.02626 0.000001000.00000 169 D92 0.02758 -0.04857 0.000001000.00000 RFO step: Lambda0=3.621610806D-08 Lambda=-9.55694855D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062628 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63223 -0.00003 0.00000 0.00013 0.00013 2.63236 R2 2.64056 0.00003 0.00000 -0.00017 -0.00017 2.64038 R3 2.07993 0.00000 0.00000 0.00000 0.00000 2.07993 R4 2.81652 0.00000 0.00000 0.00000 0.00000 2.81653 R5 2.08313 0.00000 0.00000 0.00003 0.00003 2.08317 R6 4.09094 0.00003 0.00000 -0.00273 -0.00273 4.08821 R7 2.87801 -0.00003 0.00000 -0.00005 -0.00005 2.87796 R8 2.12807 -0.00001 0.00000 -0.00002 -0.00002 2.12805 R9 2.12115 -0.00001 0.00000 -0.00001 -0.00001 2.12114 R10 2.81677 -0.00002 0.00000 -0.00001 -0.00001 2.81677 R11 2.12811 0.00000 0.00000 0.00000 0.00000 2.12811 R12 2.12101 -0.00001 0.00000 0.00007 0.00007 2.12107 R13 2.63257 0.00002 0.00000 -0.00010 -0.00010 2.63248 R14 2.08320 0.00001 0.00000 -0.00001 -0.00001 2.08319 R15 4.08253 0.00016 0.00000 0.00192 0.00192 4.08445 R16 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R17 4.23708 -0.00008 0.00000 -0.00209 -0.00209 4.23499 R18 2.81391 0.00004 0.00000 0.00015 0.00015 2.81406 R19 2.66257 0.00009 0.00000 0.00019 0.00019 2.66276 R20 2.30655 0.00004 0.00000 0.00003 0.00003 2.30658 R21 2.66131 0.00008 0.00000 0.00040 0.00040 2.66171 R22 2.06515 0.00001 0.00000 0.00008 0.00008 2.06523 R23 2.81457 0.00004 0.00000 -0.00017 -0.00017 2.81441 R24 2.06531 0.00002 0.00000 -0.00009 -0.00009 2.06521 R25 2.66248 -0.00001 0.00000 -0.00006 -0.00006 2.66242 R26 2.30644 0.00010 0.00000 0.00022 0.00022 2.30666 A1 2.06343 0.00001 0.00000 0.00000 0.00000 2.06342 A2 2.10709 -0.00001 0.00000 -0.00004 -0.00004 2.10705 A3 2.09991 0.00000 0.00000 0.00008 0.00008 2.09999 A4 2.09375 -0.00001 0.00000 -0.00007 -0.00007 2.09368 A5 2.09404 0.00000 0.00000 -0.00026 -0.00026 2.09377 A6 1.68723 0.00005 0.00000 0.00078 0.00078 1.68801 A7 2.02911 0.00000 0.00000 -0.00001 -0.00001 2.02909 A8 1.65397 -0.00001 0.00000 0.00006 0.00006 1.65403 A9 1.71148 -0.00003 0.00000 0.00004 0.00004 1.71151 A10 1.98202 0.00000 0.00000 -0.00010 -0.00010 1.98192 A11 1.87566 0.00000 0.00000 0.00007 0.00007 1.87574 A12 1.92115 0.00000 0.00000 0.00004 0.00004 1.92119 A13 1.90383 -0.00001 0.00000 0.00001 0.00001 1.90384 A14 1.91893 0.00000 0.00000 -0.00004 -0.00004 1.91890 A15 1.85754 0.00000 0.00000 0.00002 0.00002 1.85755 A16 1.98197 0.00002 0.00000 0.00001 0.00001 1.98198 A17 1.90380 -0.00001 0.00000 -0.00008 -0.00008 1.90372 A18 1.91892 -0.00001 0.00000 0.00005 0.00005 1.91897 A19 1.87511 -0.00002 0.00000 0.00000 0.00000 1.87511 A20 1.92183 0.00001 0.00000 -0.00006 -0.00006 1.92177 A21 1.85747 0.00001 0.00000 0.00008 0.00008 1.85756 A22 2.09237 -0.00001 0.00000 0.00011 0.00011 2.09248 A23 2.02887 0.00000 0.00000 0.00003 0.00003 2.02890 A24 1.65855 -0.00005 0.00000 -0.00049 -0.00049 1.65806 A25 2.09386 0.00001 0.00000 0.00016 0.00016 2.09402 A26 1.68789 0.00003 0.00000 -0.00011 -0.00011 1.68778 A27 1.71087 0.00000 0.00000 -0.00016 -0.00016 1.71071 A28 2.06307 -0.00001 0.00000 -0.00004 -0.00004 2.06303 A29 2.10008 0.00001 0.00000 0.00009 0.00009 2.10017 A30 2.10726 0.00001 0.00000 0.00003 0.00003 2.10730 A31 1.74023 0.00004 0.00000 -0.00008 -0.00008 1.74015 A32 1.90271 -0.00001 0.00000 -0.00011 -0.00011 1.90260 A33 2.35238 -0.00004 0.00000 -0.00041 -0.00041 2.35197 A34 2.02806 0.00005 0.00000 0.00051 0.00051 2.02857 A35 1.74256 0.00005 0.00000 0.00039 0.00039 1.74295 A36 1.87730 -0.00001 0.00000 0.00041 0.00041 1.87771 A37 1.54717 -0.00003 0.00000 0.00054 0.00054 1.54771 A38 1.86771 0.00000 0.00000 0.00001 0.00001 1.86772 A39 2.10367 0.00000 0.00000 -0.00023 -0.00023 2.10344 A40 2.20243 0.00000 0.00000 -0.00046 -0.00046 2.20197 A41 1.87787 -0.00002 0.00000 -0.00052 -0.00052 1.87735 A42 1.74487 0.00004 0.00000 0.00054 0.00054 1.74541 A43 1.54803 -0.00001 0.00000 -0.00123 -0.00123 1.54680 A44 1.86733 -0.00001 0.00000 -0.00011 -0.00011 1.86722 A45 2.20214 0.00001 0.00000 0.00029 0.00029 2.20243 A46 2.10250 0.00001 0.00000 0.00051 0.00051 2.10301 A47 1.90268 0.00002 0.00000 0.00018 0.00018 1.90285 A48 2.35189 -0.00001 0.00000 0.00005 0.00005 2.35194 A49 2.02857 -0.00001 0.00000 -0.00023 -0.00023 2.02834 A50 1.88428 0.00001 0.00000 0.00002 0.00002 1.88430 A51 1.82233 0.00001 0.00000 0.00137 0.00137 1.82370 D1 0.58662 0.00000 0.00000 0.00053 0.00053 0.58715 D2 -2.95223 -0.00001 0.00000 -0.00045 -0.00045 -2.95269 D3 -1.14889 -0.00001 0.00000 0.00000 0.00000 -1.14889 D4 -2.72542 0.00002 0.00000 0.00081 0.00081 -2.72461 D5 0.01892 0.00000 0.00000 -0.00018 -0.00018 0.01874 D6 1.82226 0.00000 0.00000 0.00027 0.00027 1.82253 D7 -0.00028 0.00000 0.00000 -0.00059 -0.00059 -0.00087 D8 2.97155 0.00001 0.00000 -0.00007 -0.00007 2.97149 D9 -2.97216 -0.00002 0.00000 -0.00085 -0.00085 -2.97301 D10 -0.00032 -0.00001 0.00000 -0.00032 -0.00032 -0.00065 D11 -0.55806 -0.00001 0.00000 -0.00018 -0.00018 -0.55824 D12 1.54921 -0.00002 0.00000 -0.00017 -0.00017 1.54904 D13 -2.71795 -0.00002 0.00000 -0.00009 -0.00009 -2.71804 D14 2.96652 0.00000 0.00000 0.00083 0.00083 2.96735 D15 -1.20939 -0.00001 0.00000 0.00083 0.00083 -1.20856 D16 0.80663 -0.00001 0.00000 0.00092 0.00092 0.80755 D17 1.19638 0.00004 0.00000 0.00076 0.00076 1.19714 D18 -2.97953 0.00003 0.00000 0.00076 0.00076 -2.97877 D19 -0.96350 0.00003 0.00000 0.00084 0.00084 -0.96266 D20 -0.94321 -0.00001 0.00000 -0.00048 -0.00048 -0.94369 D21 1.00268 0.00000 0.00000 -0.00018 -0.00018 1.00249 D22 -3.05110 -0.00001 0.00000 -0.00038 -0.00038 -3.05148 D23 -3.05424 -0.00001 0.00000 -0.00056 -0.00056 -3.05480 D24 -1.10836 0.00001 0.00000 -0.00026 -0.00026 -1.10861 D25 1.12105 -0.00001 0.00000 -0.00046 -0.00046 1.12060 D26 1.17993 -0.00001 0.00000 -0.00056 -0.00056 1.17936 D27 3.12581 0.00001 0.00000 -0.00026 -0.00026 3.12555 D28 -0.92797 0.00000 0.00000 -0.00046 -0.00046 -0.92843 D29 -0.00528 0.00002 0.00000 -0.00002 -0.00002 -0.00530 D30 2.08531 0.00000 0.00000 -0.00007 -0.00007 2.08524 D31 -2.16722 -0.00001 0.00000 0.00002 0.00002 -2.16720 D32 -2.09663 0.00002 0.00000 -0.00006 -0.00006 -2.09668 D33 -0.00603 0.00000 0.00000 -0.00011 -0.00011 -0.00614 D34 2.02462 0.00000 0.00000 -0.00002 -0.00002 2.02460 D35 2.15581 0.00002 0.00000 -0.00006 -0.00006 2.15574 D36 -2.03678 0.00000 0.00000 -0.00012 -0.00012 -2.03690 D37 -0.00613 0.00000 0.00000 -0.00003 -0.00003 -0.00616 D38 0.56627 -0.00001 0.00000 -0.00001 -0.00001 0.56627 D39 -2.96322 0.00000 0.00000 0.00083 0.00083 -2.96239 D40 -1.19143 -0.00002 0.00000 0.00040 0.00040 -1.19104 D41 -1.54055 0.00000 0.00000 0.00009 0.00009 -1.54047 D42 1.21314 0.00001 0.00000 0.00092 0.00092 1.21406 D43 2.98493 -0.00001 0.00000 0.00049 0.00049 2.98542 D44 2.72663 -0.00001 0.00000 0.00002 0.00002 2.72665 D45 -0.80287 0.00001 0.00000 0.00086 0.00086 -0.80201 D46 0.96892 -0.00001 0.00000 0.00042 0.00042 0.96935 D47 1.60673 -0.00001 0.00000 -0.00065 -0.00065 1.60608 D48 -0.58981 -0.00003 0.00000 -0.00066 -0.00066 -0.59046 D49 -2.61691 -0.00002 0.00000 -0.00067 -0.00067 -2.61758 D50 -0.58884 0.00001 0.00000 0.00034 0.00034 -0.58850 D51 2.72324 0.00000 0.00000 -0.00019 -0.00019 2.72305 D52 2.95514 0.00000 0.00000 -0.00050 -0.00050 2.95464 D53 -0.01597 -0.00001 0.00000 -0.00103 -0.00103 -0.01700 D54 1.15215 -0.00003 0.00000 -0.00027 -0.00027 1.15188 D55 -1.81895 -0.00004 0.00000 -0.00081 -0.00081 -1.81976 D56 1.10426 0.00002 0.00000 0.00003 0.00003 1.10429 D57 3.05085 0.00001 0.00000 -0.00002 -0.00002 3.05083 D58 -1.12529 0.00002 0.00000 0.00031 0.00031 -1.12499 D59 -1.00634 0.00003 0.00000 0.00003 0.00003 -1.00631 D60 0.94025 0.00003 0.00000 -0.00003 -0.00003 0.94023 D61 3.04729 0.00003 0.00000 0.00030 0.00030 3.04760 D62 -3.12931 0.00001 0.00000 -0.00007 -0.00007 -3.12938 D63 -1.18272 0.00001 0.00000 -0.00012 -0.00012 -1.18285 D64 0.92432 0.00001 0.00000 0.00021 0.00021 0.92452 D65 -0.35081 0.00000 0.00000 -0.00014 -0.00014 -0.35095 D66 1.94700 0.00002 0.00000 0.00036 0.00036 1.94736 D67 -0.00639 0.00001 0.00000 -0.00024 -0.00024 -0.00663 D68 -2.69085 0.00001 0.00000 0.00119 0.00119 -2.68967 D69 -1.20414 -0.00001 0.00000 0.00046 0.00046 -1.20368 D70 3.12567 -0.00001 0.00000 -0.00014 -0.00014 3.12552 D71 0.44120 -0.00001 0.00000 0.00128 0.00128 0.44248 D72 0.01128 -0.00003 0.00000 0.00007 0.00007 0.01136 D73 -3.12276 -0.00001 0.00000 0.00000 0.00000 -3.12276 D74 0.00184 -0.00001 0.00000 0.00004 0.00004 0.00188 D75 -1.85992 -0.00004 0.00000 -0.00031 -0.00031 -1.86024 D76 1.77632 -0.00004 0.00000 -0.00188 -0.00188 1.77444 D77 1.86091 0.00004 0.00000 0.00066 0.00066 1.86157 D78 -0.00084 0.00001 0.00000 0.00030 0.00030 -0.00054 D79 -2.64779 0.00001 0.00000 -0.00126 -0.00126 -2.64905 D80 -1.77117 0.00003 0.00000 -0.00079 -0.00079 -1.77195 D81 2.65026 0.00001 0.00000 -0.00114 -0.00114 2.64912 D82 0.00331 0.00001 0.00000 -0.00270 -0.00270 0.00061 D83 -1.94700 -0.00002 0.00000 0.00011 0.00011 -1.94689 D84 1.20582 -0.00002 0.00000 0.00025 0.00025 1.20607 D85 0.00781 -0.00003 0.00000 -0.00027 -0.00027 0.00754 D86 -3.12255 -0.00003 0.00000 -0.00013 -0.00013 -3.12268 D87 2.68869 -0.00003 0.00000 0.00113 0.00113 2.68981 D88 -0.44168 -0.00003 0.00000 0.00127 0.00127 -0.44041 D89 -1.26025 0.00003 0.00000 0.00169 0.00169 -1.25856 D90 2.43608 0.00003 0.00000 0.00010 0.00010 2.43618 D91 -0.01181 0.00004 0.00000 0.00011 0.00011 -0.01169 D92 3.12090 0.00003 0.00000 0.00000 0.00000 3.12090 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003096 0.001800 NO RMS Displacement 0.000626 0.001200 YES Predicted change in Energy=-4.597222D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571734 1.137874 0.462971 2 6 0 -0.271340 1.139884 -0.036414 3 6 0 0.634029 2.288751 0.249642 4 6 0 -0.093637 3.620823 0.373985 5 6 0 -1.567492 3.515136 0.178088 6 6 0 -2.239256 2.360403 0.572935 7 1 0 0.080575 4.040584 1.404354 8 1 0 0.339467 4.362674 -0.348450 9 1 0 1.165284 2.067690 1.217647 10 1 0 1.428808 2.358857 -0.539869 11 1 0 0.217363 0.188539 -0.303472 12 1 0 -2.115402 0.192554 0.612052 13 1 0 -3.313957 2.387611 0.808865 14 1 0 -2.116215 4.466563 0.083634 15 6 0 -1.789403 0.772998 -2.394889 16 6 0 -0.769421 1.797063 -2.036483 17 6 0 -1.443682 3.028599 -1.924196 18 6 0 -2.880698 2.765812 -2.214024 19 8 0 -3.051335 1.393565 -2.483835 20 8 0 -1.760354 -0.425602 -2.623687 21 8 0 -3.885664 3.456074 -2.273434 22 1 0 0.278076 1.658443 -2.315596 23 1 0 -1.014200 4.017880 -2.100894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392987 0.000000 3 C 2.497082 1.490442 0.000000 4 C 2.890973 2.520925 1.522950 0.000000 5 C 2.394274 2.714377 2.521079 1.490568 0.000000 6 C 1.397231 2.394507 2.892304 2.496381 1.393046 7 H 3.470166 3.257870 2.169929 1.126148 2.120365 8 H 3.835417 3.294970 2.178449 1.122423 2.152221 9 H 2.987534 2.120704 1.126114 2.169993 3.262491 10 H 3.391127 2.151713 1.122460 2.178423 3.290936 11 H 2.165535 1.102365 2.211432 3.512299 3.805766 12 H 1.100650 2.172212 3.476313 3.987134 3.395302 13 H 2.171826 3.395414 3.988622 3.475686 2.172403 14 H 3.394190 3.805886 3.512018 2.211425 1.102375 15 C 2.889270 2.828697 3.894108 4.318842 3.766799 16 C 2.706567 2.163387 2.727232 3.097279 2.914278 17 C 3.047918 2.916394 3.096745 2.730382 2.161398 18 C 3.395567 3.767543 4.318628 3.898274 2.829876 19 O 3.307304 3.712492 4.674951 4.677156 3.713312 20 O 3.465183 3.370740 4.621342 5.304482 4.839065 21 O 4.268048 4.840696 5.306240 4.627682 3.374518 22 H 3.378346 2.401132 2.665415 3.350068 3.615507 23 H 3.895983 3.618947 3.351353 2.670228 2.398467 6 7 8 9 10 6 C 0.000000 7 H 2.982596 0.000000 8 H 3.392322 1.800857 0.000000 9 H 3.477388 2.259151 2.898549 0.000000 10 H 3.833148 2.902747 2.288796 1.800857 0.000000 11 H 3.394121 4.215878 4.176162 2.596838 2.496750 12 H 2.171736 4.500821 4.933441 3.826981 4.310594 13 H 1.100630 3.822274 4.311353 4.509219 4.930896 14 H 2.165747 2.598393 2.495569 4.220049 4.171135 15 C 3.395615 5.348662 4.648201 4.843225 4.038927 16 C 3.047430 4.194667 3.265187 3.795482 2.718028 17 C 2.704641 3.798251 2.728067 4.195382 3.258238 18 C 2.888416 4.846322 4.049666 5.351048 4.641148 19 O 3.307279 5.650981 4.987286 5.651132 4.978200 20 O 4.267266 6.289749 5.702064 5.434309 4.718714 21 O 3.465974 5.440480 4.730668 6.295025 5.696731 22 H 3.895295 4.421723 3.344593 3.665847 2.228895 23 H 3.375997 3.672303 2.241062 4.423359 3.340276 11 12 13 14 15 11 H 0.000000 12 H 2.505992 0.000000 13 H 4.306209 2.508693 0.000000 14 H 4.888448 4.306550 2.506509 0.000000 15 C 2.956811 3.079754 3.898113 4.460079 0.000000 16 C 2.562112 3.376515 3.862566 3.665375 1.489137 17 C 3.667664 3.863536 3.373191 2.559574 2.329981 18 C 4.459880 3.897954 3.077111 2.959091 2.279242 19 O 4.109800 3.450060 3.449489 4.112136 1.409073 20 O 3.109973 3.313334 4.702155 5.602633 1.220588 21 O 5.602889 4.702172 3.311953 3.115735 3.407045 22 H 2.492578 4.055699 4.816290 4.401644 2.250504 23 H 4.405828 4.817244 4.051341 2.487553 3.349123 16 17 18 19 20 16 C 0.000000 17 C 1.408516 0.000000 18 C 2.329697 1.489319 0.000000 19 O 2.360099 2.360314 1.408893 0.000000 20 O 2.503397 3.538513 3.407069 2.235074 0.000000 21 O 3.538281 2.503593 1.220634 2.234797 4.439260 22 H 1.092872 2.234944 3.348796 3.344165 2.931443 23 H 2.235194 1.092865 2.250397 3.344188 4.535921 21 22 23 21 O 0.000000 22 H 4.535415 0.000000 23 H 2.930990 2.698706 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.843858 -0.696749 1.435986 2 6 0 1.303238 -1.356367 0.298318 3 6 0 2.401457 -0.761103 -0.514697 4 6 0 2.403238 0.761845 -0.513004 5 6 0 1.302051 1.358009 0.295556 6 6 0 0.842677 0.700481 1.434508 7 1 0 3.376175 1.128264 -0.080176 8 1 0 2.359860 1.146018 -1.566742 9 1 0 3.376099 -1.130871 -0.088696 10 1 0 2.350686 -1.142758 -1.569058 11 1 0 1.153330 -2.443493 0.193949 12 1 0 0.345627 -1.251969 2.245261 13 1 0 0.343042 1.256721 2.242188 14 1 0 1.152317 2.444953 0.188955 15 6 0 -1.464631 -1.140658 -0.243808 16 6 0 -0.276449 -0.703547 -1.027827 17 6 0 -0.277692 0.704969 -1.027166 18 6 0 -1.467395 1.138582 -0.243164 19 8 0 -2.152472 -0.001890 0.220486 20 8 0 -1.945676 -2.221366 0.057024 21 8 0 -1.952316 2.217889 0.056663 22 1 0 0.143733 -1.347705 -1.804278 23 1 0 0.140734 1.350999 -1.803000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579358 0.8587209 0.6512664 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 468.6722376201 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 -0.000077 0.000077 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) = -0.515027090098E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003713 -0.000066473 0.000003669 2 6 0.000007789 0.000006028 -0.000022487 3 6 0.000027368 0.000023069 0.000025423 4 6 -0.000005676 0.000017282 -0.000069217 5 6 -0.000003851 0.000120788 0.000113417 6 6 -0.000027497 -0.000020543 0.000037985 7 1 -0.000002490 0.000003294 -0.000004295 8 1 -0.000057286 -0.000040612 -0.000049122 9 1 -0.000013812 0.000002843 0.000005688 10 1 0.000010972 -0.000000399 0.000014754 11 1 0.000008157 0.000004029 -0.000014744 12 1 0.000005943 -0.000001297 0.000010650 13 1 0.000003367 0.000002617 0.000017838 14 1 -0.000013030 -0.000001980 -0.000000164 15 6 -0.000040864 0.000019091 0.000037074 16 6 -0.000043291 0.000026015 -0.000038597 17 6 0.000030763 -0.000118481 0.000018108 18 6 -0.000108160 0.000082274 -0.000063208 19 8 0.000059746 -0.000047466 -0.000099861 20 8 -0.000037462 0.000047299 -0.000009340 21 8 0.000095703 -0.000067497 0.000068865 22 1 0.000011877 0.000000177 0.000024051 23 1 0.000088018 0.000009942 -0.000006485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120788 RMS 0.000045510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120314 RMS 0.000022854 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 32 33 34 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06858 0.00112 0.00485 0.00803 0.01034 Eigenvalues --- 0.01167 0.01306 0.01763 0.02218 0.02498 Eigenvalues --- 0.02816 0.02959 0.03224 0.03476 0.03718 Eigenvalues --- 0.04052 0.04156 0.04386 0.04479 0.04919 Eigenvalues --- 0.05121 0.05563 0.05944 0.06250 0.06825 Eigenvalues --- 0.09022 0.09036 0.09505 0.10177 0.11196 Eigenvalues --- 0.11355 0.12104 0.12990 0.14074 0.15435 Eigenvalues --- 0.16148 0.18361 0.18489 0.19825 0.27900 Eigenvalues --- 0.29395 0.32120 0.34410 0.36563 0.38605 Eigenvalues --- 0.39203 0.39332 0.39884 0.40087 0.40621 Eigenvalues --- 0.40986 0.41302 0.43645 0.44138 0.46681 Eigenvalues --- 0.49302 0.50785 0.52937 0.58302 0.67131 Eigenvalues --- 0.72555 0.83738 1.097031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D88 R17 D87 1 0.56693 0.41916 0.18424 0.18184 0.16095 D68 D81 D11 D79 D4 1 -0.14715 0.14595 0.13311 -0.13291 -0.12840 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01981 -0.10428 -0.00002 -0.06858 2 R2 -0.02372 0.08509 0.00001 0.00112 3 R3 0.00389 0.00276 -0.00001 0.00485 4 R4 0.05571 -0.01750 0.00003 0.00803 5 R5 0.00576 0.00124 0.00000 0.01034 6 R6 -0.02625 0.56693 -0.00001 0.01167 7 R7 0.07179 0.00145 -0.00001 0.01306 8 R8 0.00891 0.00432 -0.00001 0.01763 9 R9 0.00883 0.00012 0.00001 0.02218 10 R10 0.02402 -0.02297 0.00000 0.02498 11 R11 0.00891 0.00745 0.00001 0.02816 12 R12 -0.01159 -0.01070 -0.00001 0.02959 13 R13 0.01789 -0.10563 -0.00002 0.03224 14 R14 0.00575 -0.00267 0.00002 0.03476 15 R15 0.06587 0.41916 0.00001 0.03718 16 R16 0.00390 0.00455 0.00001 0.04052 17 R17 0.44645 0.18184 0.00000 0.04156 18 R18 0.03260 0.00980 0.00000 0.04386 19 R19 0.03234 0.00580 0.00000 0.04479 20 R20 -0.07802 -0.00559 0.00000 0.04919 21 R21 -0.04058 -0.09317 0.00001 0.05121 22 R22 0.00485 -0.00618 -0.00001 0.05563 23 R23 0.01948 -0.00184 -0.00001 0.05944 24 R24 0.01284 -0.01863 -0.00001 0.06250 25 R25 0.01736 0.01156 0.00001 0.06825 26 R26 -0.08738 0.10820 0.00007 0.09022 27 A1 -0.00931 0.01405 -0.00002 0.09036 28 A2 0.00089 0.02232 -0.00007 0.09505 29 A3 0.00602 -0.03594 -0.00002 0.10177 30 A4 -0.03556 0.04070 0.00001 0.11196 31 A5 -0.00992 0.00632 0.00000 0.11355 32 A6 0.06446 -0.07329 0.00002 0.12104 33 A7 0.00138 -0.00101 0.00004 0.12990 34 A8 0.06734 -0.06557 -0.00004 0.14074 35 A9 -0.01871 0.02126 0.00001 0.15435 36 A10 -0.03589 0.00949 0.00002 0.16148 37 A11 0.00744 -0.02174 0.00002 0.18361 38 A12 0.00985 0.01416 0.00010 0.18489 39 A13 0.00688 -0.01456 -0.00004 0.19825 40 A14 0.01672 0.00625 -0.00003 0.27900 41 A15 -0.00332 0.00515 -0.00001 0.29395 42 A16 -0.02486 0.01726 -0.00012 0.32120 43 A17 0.00689 -0.02445 0.00000 0.34410 44 A18 0.03510 0.01909 0.00001 0.36563 45 A19 0.00659 -0.01483 0.00001 0.38605 46 A20 -0.01852 0.01590 0.00000 0.39203 47 A21 -0.00451 -0.01668 -0.00004 0.39332 48 A22 -0.03061 0.03387 -0.00001 0.39884 49 A23 -0.00877 -0.01033 0.00002 0.40087 50 A24 0.07264 -0.01857 0.00003 0.40621 51 A25 -0.00678 0.02437 0.00003 0.40986 52 A26 0.06024 -0.03235 0.00000 0.41302 53 A27 -0.01524 -0.07229 -0.00007 0.43645 54 A28 -0.01106 0.01553 0.00001 0.44138 55 A29 0.00652 -0.03812 -0.00003 0.46681 56 A30 0.00279 0.02518 0.00003 0.49302 57 A31 -0.00661 0.02318 -0.00009 0.50785 58 A32 -0.04250 -0.01379 -0.00002 0.52937 59 A33 0.04031 -0.00270 0.00004 0.58302 60 A34 0.00225 0.01688 0.00002 0.67131 61 A35 0.10054 -0.04043 0.00010 0.72555 62 A36 0.02748 0.00654 -0.00010 0.83738 63 A37 0.04026 -0.09070 -0.00006 1.09703 64 A38 0.02149 0.01822 0.000001000.00000 65 A39 -0.09433 0.02714 0.000001000.00000 66 A40 -0.01293 0.01910 0.000001000.00000 67 A41 -0.03378 -0.04511 0.000001000.00000 68 A42 0.13280 -0.01946 0.000001000.00000 69 A43 0.10265 -0.07205 0.000001000.00000 70 A44 0.02179 0.01422 0.000001000.00000 71 A45 -0.05020 0.06146 0.000001000.00000 72 A46 -0.07432 -0.00664 0.000001000.00000 73 A47 -0.03281 -0.00771 0.000001000.00000 74 A48 0.02999 -0.00610 0.000001000.00000 75 A49 0.00273 0.01361 0.000001000.00000 76 A50 0.03253 -0.01123 0.000001000.00000 77 A51 -0.07676 0.02722 0.000001000.00000 78 D1 0.14561 -0.12768 0.000001000.00000 79 D2 0.01997 0.00352 0.000001000.00000 80 D3 0.03528 -0.01519 0.000001000.00000 81 D4 0.13027 -0.12840 0.000001000.00000 82 D5 0.00463 0.00280 0.000001000.00000 83 D6 0.01993 -0.01590 0.000001000.00000 84 D7 -0.00515 -0.00125 0.000001000.00000 85 D8 -0.01650 0.01846 0.000001000.00000 86 D9 0.01064 -0.00641 0.000001000.00000 87 D10 -0.00071 0.01331 0.000001000.00000 88 D11 -0.12736 0.13311 0.000001000.00000 89 D12 -0.13599 0.10564 0.000001000.00000 90 D13 -0.13065 0.10708 0.000001000.00000 91 D14 -0.00411 0.00544 0.000001000.00000 92 D15 -0.01275 -0.02203 0.000001000.00000 93 D16 -0.00741 -0.02059 0.000001000.00000 94 D17 -0.01824 0.01571 0.000001000.00000 95 D18 -0.02688 -0.01176 0.000001000.00000 96 D19 -0.02154 -0.01032 0.000001000.00000 97 D20 -0.09327 -0.00035 0.000001000.00000 98 D21 -0.02004 0.00508 0.000001000.00000 99 D22 -0.01255 -0.00777 0.000001000.00000 100 D23 -0.08041 -0.01731 0.000001000.00000 101 D24 -0.00718 -0.01187 0.000001000.00000 102 D25 0.00031 -0.02473 0.000001000.00000 103 D26 -0.09235 -0.00653 0.000001000.00000 104 D27 -0.01913 -0.00109 0.000001000.00000 105 D28 -0.01163 -0.01395 0.000001000.00000 106 D29 -0.00603 -0.01871 0.000001000.00000 107 D30 -0.00896 -0.04346 0.000001000.00000 108 D31 0.00943 -0.06685 0.000001000.00000 109 D32 0.00299 0.01294 0.000001000.00000 110 D33 0.00007 -0.01182 0.000001000.00000 111 D34 0.01845 -0.03521 0.000001000.00000 112 D35 -0.00643 0.01159 0.000001000.00000 113 D36 -0.00935 -0.01317 0.000001000.00000 114 D37 0.00903 -0.03655 0.000001000.00000 115 D38 0.13719 -0.10510 0.000001000.00000 116 D39 0.01010 0.03062 0.000001000.00000 117 D40 0.02905 -0.06277 0.000001000.00000 118 D41 0.13948 -0.07486 0.000001000.00000 119 D42 0.01239 0.06087 0.000001000.00000 120 D43 0.03134 -0.03252 0.000001000.00000 121 D44 0.15085 -0.05514 0.000001000.00000 122 D45 0.02376 0.08058 0.000001000.00000 123 D46 0.04271 -0.01280 0.000001000.00000 124 D47 -0.07336 0.02736 0.000001000.00000 125 D48 -0.05338 -0.01972 0.000001000.00000 126 D49 -0.04925 -0.00107 0.000001000.00000 127 D50 -0.14450 0.12150 0.000001000.00000 128 D51 -0.13347 0.10810 0.000001000.00000 129 D52 -0.01194 -0.01174 0.000001000.00000 130 D53 -0.00091 -0.02515 0.000001000.00000 131 D54 -0.02956 0.08756 0.000001000.00000 132 D55 -0.01853 0.07416 0.000001000.00000 133 D56 0.00443 0.00255 0.000001000.00000 134 D57 0.07210 -0.00405 0.000001000.00000 135 D58 0.02625 -0.02607 0.000001000.00000 136 D59 0.01155 -0.02296 0.000001000.00000 137 D60 0.07922 -0.02956 0.000001000.00000 138 D61 0.03337 -0.05158 0.000001000.00000 139 D62 0.00766 -0.02423 0.000001000.00000 140 D63 0.07533 -0.03083 0.000001000.00000 141 D64 0.02948 -0.05285 0.000001000.00000 142 D65 0.16607 -0.07842 0.000001000.00000 143 D66 0.10686 -0.02152 0.000001000.00000 144 D67 0.02998 -0.01814 0.000001000.00000 145 D68 0.19452 -0.14715 0.000001000.00000 146 D69 0.11529 0.03371 0.000001000.00000 147 D70 0.03842 0.03708 0.000001000.00000 148 D71 0.20296 -0.09193 0.000001000.00000 149 D72 -0.04037 0.02422 0.000001000.00000 150 D73 -0.04734 -0.01941 0.000001000.00000 151 D74 0.00346 0.00540 0.000001000.00000 152 D75 -0.14150 0.04001 0.000001000.00000 153 D76 0.08845 -0.09771 0.000001000.00000 154 D77 0.13725 -0.02981 0.000001000.00000 155 D78 -0.00771 0.00481 0.000001000.00000 156 D79 0.22223 -0.13291 0.000001000.00000 157 D80 -0.06610 0.11134 0.000001000.00000 158 D81 -0.21106 0.14595 0.000001000.00000 159 D82 0.01889 0.00823 0.000001000.00000 160 D83 -0.04006 0.06259 0.000001000.00000 161 D84 -0.02970 0.08588 0.000001000.00000 162 D85 -0.01691 0.01001 0.000001000.00000 163 D86 -0.00654 0.03330 0.000001000.00000 164 D87 -0.22508 0.16095 0.000001000.00000 165 D88 -0.21471 0.18424 0.000001000.00000 166 D89 -0.14616 0.09497 0.000001000.00000 167 D90 0.08692 -0.06837 0.000001000.00000 168 D91 0.03552 -0.02126 0.000001000.00000 169 D92 0.02757 -0.03981 0.000001000.00000 RFO step: Lambda0=3.584586419D-09 Lambda=-5.79779292D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064605 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63236 0.00002 0.00000 0.00006 0.00006 2.63243 R2 2.64038 0.00005 0.00000 0.00013 0.00013 2.64052 R3 2.07993 0.00000 0.00000 0.00000 0.00000 2.07992 R4 2.81653 0.00003 0.00000 0.00010 0.00010 2.81663 R5 2.08317 0.00000 0.00000 0.00002 0.00002 2.08319 R6 4.08821 0.00004 0.00000 -0.00101 -0.00101 4.08720 R7 2.87796 -0.00001 0.00000 0.00007 0.00007 2.87803 R8 2.12805 0.00000 0.00000 -0.00002 -0.00002 2.12803 R9 2.12114 0.00000 0.00000 0.00001 0.00001 2.12115 R10 2.81677 -0.00001 0.00000 -0.00012 -0.00012 2.81664 R11 2.12811 0.00000 0.00000 0.00003 0.00003 2.12814 R12 2.12107 -0.00002 0.00000 -0.00010 -0.00010 2.12097 R13 2.63248 0.00006 0.00000 -0.00006 -0.00006 2.63241 R14 2.08319 0.00000 0.00000 -0.00003 -0.00003 2.08316 R15 4.08445 0.00010 0.00000 0.00224 0.00224 4.08669 R16 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R17 4.23499 -0.00007 0.00000 -0.00119 -0.00119 4.23381 R18 2.81406 0.00002 0.00000 0.00013 0.00013 2.81420 R19 2.66276 -0.00007 0.00000 -0.00027 -0.00027 2.66249 R20 2.30658 -0.00005 0.00000 -0.00003 -0.00003 2.30655 R21 2.66171 -0.00005 0.00000 -0.00043 -0.00043 2.66128 R22 2.06523 0.00001 0.00000 0.00006 0.00006 2.06529 R23 2.81441 0.00001 0.00000 -0.00018 -0.00018 2.81423 R24 2.06521 0.00002 0.00000 0.00002 0.00002 2.06524 R25 2.66242 0.00000 0.00000 0.00026 0.00026 2.66268 R26 2.30666 -0.00012 0.00000 -0.00020 -0.00020 2.30646 A1 2.06342 0.00000 0.00000 0.00005 0.00005 2.06347 A2 2.10705 0.00000 0.00000 -0.00002 -0.00002 2.10703 A3 2.09999 0.00000 0.00000 -0.00005 -0.00005 2.09995 A4 2.09368 0.00000 0.00000 -0.00004 -0.00004 2.09364 A5 2.09377 0.00000 0.00000 -0.00012 -0.00012 2.09365 A6 1.68801 0.00003 0.00000 0.00027 0.00027 1.68828 A7 2.02909 0.00000 0.00000 -0.00001 -0.00001 2.02908 A8 1.65403 -0.00001 0.00000 0.00006 0.00006 1.65409 A9 1.71151 -0.00001 0.00000 0.00013 0.00013 1.71165 A10 1.98192 0.00000 0.00000 -0.00001 -0.00001 1.98192 A11 1.87574 0.00000 0.00000 0.00009 0.00009 1.87583 A12 1.92119 0.00000 0.00000 -0.00004 -0.00004 1.92114 A13 1.90384 0.00000 0.00000 0.00004 0.00004 1.90388 A14 1.91890 0.00000 0.00000 -0.00005 -0.00005 1.91884 A15 1.85755 0.00000 0.00000 -0.00002 -0.00002 1.85753 A16 1.98198 0.00002 0.00000 0.00010 0.00010 1.98209 A17 1.90372 0.00000 0.00000 -0.00006 -0.00006 1.90366 A18 1.91897 -0.00002 0.00000 0.00000 0.00000 1.91897 A19 1.87511 -0.00002 0.00000 -0.00012 -0.00012 1.87499 A20 1.92177 0.00001 0.00000 0.00002 0.00002 1.92178 A21 1.85756 0.00001 0.00000 0.00005 0.00005 1.85760 A22 2.09248 0.00000 0.00000 -0.00001 -0.00001 2.09247 A23 2.02890 0.00000 0.00000 0.00011 0.00011 2.02902 A24 1.65806 -0.00004 0.00000 -0.00044 -0.00044 1.65761 A25 2.09402 0.00001 0.00000 0.00025 0.00025 2.09427 A26 1.68778 0.00002 0.00000 -0.00023 -0.00023 1.68755 A27 1.71071 0.00001 0.00000 -0.00026 -0.00026 1.71045 A28 2.06303 -0.00002 0.00000 0.00003 0.00003 2.06306 A29 2.10017 0.00001 0.00000 -0.00006 -0.00006 2.10011 A30 2.10730 0.00001 0.00000 0.00005 0.00005 2.10735 A31 1.74015 0.00003 0.00000 -0.00017 -0.00017 1.73998 A32 1.90260 0.00003 0.00000 0.00009 0.00009 1.90270 A33 2.35197 0.00003 0.00000 0.00024 0.00024 2.35221 A34 2.02857 -0.00006 0.00000 -0.00033 -0.00033 2.02825 A35 1.74295 0.00004 0.00000 0.00079 0.00079 1.74374 A36 1.87771 0.00000 0.00000 0.00017 0.00017 1.87787 A37 1.54771 -0.00002 0.00000 0.00020 0.00020 1.54791 A38 1.86772 -0.00002 0.00000 -0.00019 -0.00019 1.86753 A39 2.10344 0.00001 0.00000 -0.00006 -0.00006 2.10338 A40 2.20197 0.00000 0.00000 -0.00029 -0.00029 2.20168 A41 1.87735 0.00001 0.00000 -0.00007 -0.00007 1.87729 A42 1.74541 0.00002 0.00000 0.00018 0.00018 1.74559 A43 1.54680 -0.00001 0.00000 -0.00087 -0.00087 1.54593 A44 1.86722 0.00001 0.00000 0.00036 0.00036 1.86757 A45 2.20243 -0.00001 0.00000 0.00003 0.00003 2.20246 A46 2.10301 -0.00001 0.00000 0.00003 0.00003 2.10304 A47 1.90285 0.00000 0.00000 -0.00025 -0.00025 1.90260 A48 2.35194 -0.00001 0.00000 0.00006 0.00006 2.35200 A49 2.02834 0.00002 0.00000 0.00019 0.00019 2.02854 A50 1.88430 -0.00002 0.00000 0.00000 0.00000 1.88431 A51 1.82370 0.00000 0.00000 0.00132 0.00132 1.82502 D1 0.58715 0.00001 0.00000 0.00002 0.00002 0.58717 D2 -2.95269 -0.00001 0.00000 -0.00049 -0.00049 -2.95317 D3 -1.14889 0.00000 0.00000 -0.00020 -0.00020 -1.14909 D4 -2.72461 0.00001 0.00000 -0.00006 -0.00007 -2.72468 D5 0.01874 0.00000 0.00000 -0.00058 -0.00058 0.01816 D6 1.82253 0.00001 0.00000 -0.00028 -0.00028 1.82225 D7 -0.00087 0.00001 0.00000 -0.00039 -0.00039 -0.00126 D8 2.97149 0.00000 0.00000 -0.00024 -0.00024 2.97124 D9 -2.97301 0.00000 0.00000 -0.00030 -0.00030 -2.97331 D10 -0.00065 0.00000 0.00000 -0.00016 -0.00016 -0.00081 D11 -0.55824 -0.00002 0.00000 0.00042 0.00042 -0.55782 D12 1.54904 -0.00002 0.00000 0.00053 0.00053 1.54957 D13 -2.71804 -0.00002 0.00000 0.00053 0.00053 -2.71750 D14 2.96735 -0.00001 0.00000 0.00094 0.00094 2.96829 D15 -1.20856 -0.00001 0.00000 0.00105 0.00105 -1.20751 D16 0.80755 -0.00001 0.00000 0.00105 0.00105 0.80860 D17 1.19714 0.00000 0.00000 0.00076 0.00076 1.19790 D18 -2.97877 0.00001 0.00000 0.00087 0.00087 -2.97789 D19 -0.96266 0.00001 0.00000 0.00087 0.00087 -0.96178 D20 -0.94369 0.00001 0.00000 0.00024 0.00024 -0.94345 D21 1.00249 0.00001 0.00000 0.00040 0.00040 1.00289 D22 -3.05148 0.00000 0.00000 0.00020 0.00020 -3.05128 D23 -3.05480 0.00001 0.00000 0.00023 0.00023 -3.05457 D24 -1.10861 0.00001 0.00000 0.00039 0.00039 -1.10822 D25 1.12060 0.00000 0.00000 0.00019 0.00019 1.12079 D26 1.17936 0.00001 0.00000 0.00020 0.00020 1.17957 D27 3.12555 0.00001 0.00000 0.00037 0.00037 3.12592 D28 -0.92843 0.00000 0.00000 0.00017 0.00017 -0.92826 D29 -0.00530 0.00002 0.00000 -0.00046 -0.00046 -0.00576 D30 2.08524 0.00001 0.00000 -0.00058 -0.00058 2.08466 D31 -2.16720 0.00000 0.00000 -0.00056 -0.00056 -2.16776 D32 -2.09668 0.00001 0.00000 -0.00060 -0.00060 -2.09728 D33 -0.00614 0.00000 0.00000 -0.00072 -0.00072 -0.00686 D34 2.02460 0.00000 0.00000 -0.00070 -0.00070 2.02390 D35 2.15574 0.00002 0.00000 -0.00056 -0.00056 2.15518 D36 -2.03690 0.00001 0.00000 -0.00069 -0.00069 -2.03758 D37 -0.00616 0.00000 0.00000 -0.00066 -0.00066 -0.00682 D38 0.56627 0.00000 0.00000 0.00017 0.00017 0.56643 D39 -2.96239 0.00000 0.00000 0.00121 0.00121 -2.96118 D40 -1.19104 0.00000 0.00000 0.00070 0.00070 -1.19033 D41 -1.54047 0.00000 0.00000 0.00026 0.00026 -1.54021 D42 1.21406 0.00000 0.00000 0.00130 0.00130 1.21536 D43 2.98542 0.00000 0.00000 0.00080 0.00080 2.98621 D44 2.72665 -0.00001 0.00000 0.00026 0.00026 2.72691 D45 -0.80201 0.00000 0.00000 0.00130 0.00130 -0.80071 D46 0.96935 -0.00001 0.00000 0.00080 0.00080 0.97014 D47 1.60608 0.00000 0.00000 -0.00109 -0.00109 1.60499 D48 -0.59046 -0.00002 0.00000 -0.00124 -0.00124 -0.59171 D49 -2.61758 -0.00001 0.00000 -0.00114 -0.00114 -2.61871 D50 -0.58850 0.00000 0.00000 0.00030 0.00030 -0.58820 D51 2.72305 0.00000 0.00000 0.00016 0.00016 2.72321 D52 2.95464 -0.00001 0.00000 -0.00075 -0.00075 2.95389 D53 -0.01700 0.00000 0.00000 -0.00088 -0.00088 -0.01788 D54 1.15188 -0.00004 0.00000 -0.00036 -0.00036 1.15151 D55 -1.81976 -0.00003 0.00000 -0.00050 -0.00050 -1.82026 D56 1.10429 0.00001 0.00000 0.00041 0.00041 1.10470 D57 3.05083 0.00002 0.00000 0.00085 0.00085 3.05168 D58 -1.12499 0.00002 0.00000 0.00072 0.00072 -1.12426 D59 -1.00631 0.00001 0.00000 0.00054 0.00054 -1.00577 D60 0.94023 0.00003 0.00000 0.00098 0.00098 0.94120 D61 3.04760 0.00002 0.00000 0.00085 0.00085 3.04845 D62 -3.12938 0.00000 0.00000 0.00039 0.00039 -3.12899 D63 -1.18285 0.00002 0.00000 0.00083 0.00083 -1.18202 D64 0.92452 0.00001 0.00000 0.00071 0.00071 0.92523 D65 -0.35095 0.00000 0.00000 0.00089 0.00089 -0.35006 D66 1.94736 0.00002 0.00000 0.00056 0.00056 1.94792 D67 -0.00663 0.00001 0.00000 0.00013 0.00013 -0.00650 D68 -2.68967 0.00002 0.00000 0.00127 0.00127 -2.68840 D69 -1.20368 0.00000 0.00000 0.00076 0.00076 -1.20292 D70 3.12552 -0.00002 0.00000 0.00032 0.00032 3.12584 D71 0.44248 0.00000 0.00000 0.00146 0.00146 0.44394 D72 0.01136 -0.00002 0.00000 -0.00023 -0.00023 0.01113 D73 -3.12276 0.00000 0.00000 -0.00039 -0.00039 -3.12315 D74 0.00188 -0.00001 0.00000 -0.00054 -0.00054 0.00134 D75 -1.86024 -0.00003 0.00000 -0.00086 -0.00086 -1.86109 D76 1.77444 -0.00001 0.00000 -0.00173 -0.00173 1.77271 D77 1.86157 0.00003 0.00000 0.00034 0.00034 1.86191 D78 -0.00054 0.00001 0.00000 0.00002 0.00002 -0.00052 D79 -2.64905 0.00003 0.00000 -0.00085 -0.00085 -2.64990 D80 -1.77195 0.00002 0.00000 -0.00080 -0.00080 -1.77275 D81 2.64912 0.00000 0.00000 -0.00112 -0.00112 2.64800 D82 0.00061 0.00002 0.00000 -0.00199 -0.00199 -0.00138 D83 -1.94689 -0.00004 0.00000 -0.00027 -0.00027 -1.94715 D84 1.20607 -0.00004 0.00000 -0.00031 -0.00031 1.20576 D85 0.00754 -0.00002 0.00000 -0.00016 -0.00016 0.00738 D86 -3.12268 -0.00001 0.00000 -0.00020 -0.00020 -3.12288 D87 2.68981 -0.00004 0.00000 0.00064 0.00064 2.69046 D88 -0.44041 -0.00003 0.00000 0.00060 0.00060 -0.43981 D89 -1.25856 -0.00001 0.00000 0.00028 0.00028 -1.25828 D90 2.43618 0.00001 0.00000 -0.00078 -0.00078 2.43540 D91 -0.01169 0.00003 0.00000 0.00024 0.00024 -0.01145 D92 3.12090 0.00002 0.00000 0.00027 0.00027 3.12117 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002586 0.001800 NO RMS Displacement 0.000646 0.001200 YES Predicted change in Energy=-2.881066D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571482 1.137862 0.463390 2 6 0 -0.271243 1.140052 -0.036490 3 6 0 0.634045 2.289135 0.249231 4 6 0 -0.093922 3.621013 0.374383 5 6 0 -1.567754 3.515222 0.178880 6 6 0 -2.239250 2.360318 0.573562 7 1 0 0.080411 4.040235 1.404967 8 1 0 0.338851 4.363293 -0.347726 9 1 0 1.166147 2.068028 1.216750 10 1 0 1.428186 2.359671 -0.540893 11 1 0 0.217573 0.188658 -0.303208 12 1 0 -2.114959 0.192461 0.612643 13 1 0 -3.313917 2.387245 0.809672 14 1 0 -2.116575 4.466515 0.083837 15 6 0 -1.789833 0.772793 -2.395135 16 6 0 -0.769532 1.796454 -2.036183 17 6 0 -1.443414 3.027989 -1.924431 18 6 0 -2.880347 2.766098 -2.214993 19 8 0 -3.051325 1.393795 -2.485026 20 8 0 -1.761540 -0.425869 -2.623619 21 8 0 -3.884833 3.456833 -2.274803 22 1 0 0.277897 1.657774 -2.315652 23 1 0 -1.013375 4.017201 -2.100225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393021 0.000000 3 C 2.497127 1.490495 0.000000 4 C 2.890873 2.520997 1.522989 0.000000 5 C 2.394327 2.714546 2.521143 1.490502 0.000000 6 C 1.397301 2.394632 2.892418 2.496288 1.393012 7 H 3.469739 3.257686 2.169928 1.126163 2.120231 8 H 3.835451 3.295203 2.178446 1.122370 2.152134 9 H 2.987871 2.120812 1.126106 2.170050 3.262785 10 H 3.391078 2.151732 1.122466 2.178422 3.290749 11 H 2.165498 1.102375 2.211479 3.512438 3.806026 12 H 1.100648 2.172231 3.476367 3.987019 3.395339 13 H 2.171853 3.395489 3.988749 3.475634 2.172398 14 H 3.394277 3.805928 3.512015 2.211429 1.102359 15 C 2.890003 2.829169 3.894502 4.319572 3.767730 16 C 2.706424 2.162851 2.726881 3.097788 2.915103 17 C 3.048060 2.915923 3.096215 2.730816 2.162585 18 C 3.396765 3.767933 4.318662 3.898707 2.831027 19 O 3.308865 3.713296 4.675440 4.677922 3.714543 20 O 3.465689 3.371399 4.622049 5.305301 4.839810 21 O 4.269299 4.841027 5.306083 4.627759 3.375325 22 H 3.378400 2.400868 2.665348 3.350946 3.616522 23 H 3.895408 3.617699 3.349649 2.669466 2.398675 6 7 8 9 10 6 C 0.000000 7 H 2.982311 0.000000 8 H 3.392238 1.800858 0.000000 9 H 3.477909 2.259170 2.898318 0.000000 10 H 3.833027 2.902957 2.288769 1.800841 0.000000 11 H 3.394233 4.215605 4.176633 2.596555 2.497073 12 H 2.171769 4.500310 4.933490 3.827316 4.310605 13 H 1.100628 3.822070 4.311269 4.509832 4.930753 14 H 2.165859 2.598817 2.495199 4.220486 4.170661 15 C 3.396377 5.349277 4.649178 4.843673 4.038817 16 C 3.047751 4.195053 3.266199 3.795020 2.717180 17 C 2.705385 3.798891 2.728644 4.195039 3.256825 18 C 2.889931 4.847022 4.049808 5.351474 4.640178 19 O 3.308866 5.651854 4.987910 5.651974 4.977809 20 O 4.267671 6.290340 5.703279 5.435008 4.719251 21 O 3.467488 5.440977 4.730200 6.295405 5.695470 22 H 3.895786 4.422456 3.346083 3.665400 2.228361 23 H 3.375969 3.671958 2.240434 4.421756 3.337686 11 12 13 14 15 11 H 0.000000 12 H 2.505894 0.000000 13 H 4.306241 2.508664 0.000000 14 H 4.888570 4.306643 2.506756 0.000000 15 C 2.957541 3.080458 3.898727 4.460453 0.000000 16 C 2.561754 3.376276 3.862877 3.665820 1.489208 17 C 3.667293 3.863668 3.374115 2.560400 2.329694 18 C 4.460406 3.899352 3.078978 2.959626 2.279240 19 O 4.110763 3.451889 3.451221 4.112715 1.408931 20 O 3.111083 3.313703 4.702231 5.602838 1.220573 21 O 5.603382 4.703820 3.314203 3.115987 3.406989 22 H 2.492362 4.055590 4.816731 4.402280 2.250559 23 H 4.404798 4.816822 4.051759 2.487783 3.349036 16 17 18 19 20 16 C 0.000000 17 C 1.408291 0.000000 18 C 2.329748 1.489225 0.000000 19 O 2.360121 2.360134 1.409030 0.000000 20 O 2.503573 3.538248 3.406957 2.234711 0.000000 21 O 3.538206 2.503437 1.220526 2.234962 4.439079 22 H 1.092905 2.234603 3.348584 3.343963 2.931845 23 H 2.235012 1.092876 2.250337 3.344184 4.535919 21 22 23 21 O 0.000000 22 H 4.535041 0.000000 23 H 2.930830 2.698275 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844669 -0.697615 1.435729 2 6 0 1.303192 -1.356705 0.297368 3 6 0 2.401091 -0.761172 -0.515977 4 6 0 2.403553 0.761813 -0.512886 5 6 0 1.302985 1.357840 0.296496 6 6 0 0.843773 0.699686 1.435109 7 1 0 3.376769 1.127339 -0.079892 8 1 0 2.360123 1.146959 -1.566209 9 1 0 3.375935 -1.131803 -0.091212 10 1 0 2.349226 -1.141780 -1.570671 11 1 0 1.153320 -2.443828 0.192806 12 1 0 0.346756 -1.253184 2.244957 13 1 0 0.344551 1.255479 2.243350 14 1 0 1.152938 2.444741 0.190061 15 6 0 -1.465333 -1.140264 -0.243578 16 6 0 -0.276781 -0.703578 -1.027409 17 6 0 -0.277861 0.704713 -1.026805 18 6 0 -1.467487 1.138975 -0.243225 19 8 0 -2.153083 -0.001427 0.220248 20 8 0 -1.946804 -2.220649 0.057670 21 8 0 -1.951944 2.218426 0.056391 22 1 0 0.142733 -1.347579 -1.804398 23 1 0 0.141487 1.350695 -1.802197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579355 0.8584380 0.6511205 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 468.6519461413 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000094 -0.000090 0.000122 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) = -0.515030322379E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075090 -0.000053968 -0.000036846 2 6 -0.000038055 -0.000001362 0.000114400 3 6 -0.000002049 0.000021841 0.000002402 4 6 0.000016498 -0.000014902 -0.000044749 5 6 -0.000064125 0.000017478 0.000152285 6 6 0.000016387 0.000056659 -0.000002525 7 1 0.000002165 0.000006912 -0.000007665 8 1 -0.000038326 -0.000019531 -0.000066783 9 1 -0.000023823 0.000002764 0.000006092 10 1 0.000012126 -0.000001051 0.000019586 11 1 0.000009488 0.000015536 -0.000025533 12 1 0.000005588 0.000000198 0.000007802 13 1 0.000003889 0.000002208 0.000010439 14 1 -0.000017708 -0.000009016 0.000012517 15 6 -0.000028933 -0.000045227 0.000068394 16 6 -0.000018374 -0.000053658 -0.000181908 17 6 0.000037440 0.000091858 0.000008644 18 6 0.000051188 -0.000101236 -0.000029127 19 8 -0.000045675 0.000101854 -0.000087020 20 8 0.000028786 -0.000010728 -0.000021398 21 8 -0.000073053 0.000017109 0.000047378 22 1 0.000015636 -0.000029011 0.000054786 23 1 0.000075839 0.000005272 -0.000001172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181908 RMS 0.000050292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099966 RMS 0.000021432 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 32 33 34 35 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06909 0.00051 0.00425 0.00882 0.01096 Eigenvalues --- 0.01162 0.01300 0.01722 0.02199 0.02489 Eigenvalues --- 0.02735 0.02913 0.03113 0.03429 0.03710 Eigenvalues --- 0.04049 0.04146 0.04393 0.04469 0.04918 Eigenvalues --- 0.05119 0.05575 0.05938 0.06241 0.06815 Eigenvalues --- 0.08738 0.09035 0.09382 0.10165 0.11194 Eigenvalues --- 0.11357 0.12127 0.12967 0.13919 0.15451 Eigenvalues --- 0.16147 0.17962 0.18452 0.19802 0.27825 Eigenvalues --- 0.29403 0.31834 0.34409 0.36535 0.38603 Eigenvalues --- 0.39203 0.39311 0.39880 0.40084 0.40593 Eigenvalues --- 0.40977 0.41301 0.43625 0.44138 0.46664 Eigenvalues --- 0.49292 0.50631 0.52933 0.58278 0.67126 Eigenvalues --- 0.72413 0.83753 1.097181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D88 D87 D79 1 0.53694 0.45620 0.19663 0.17394 -0.14955 R17 D11 D76 D50 D81 1 0.14828 0.13736 -0.13125 0.12854 0.12665 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01984 -0.10390 0.00007 -0.06909 2 R2 -0.02371 0.08572 0.00002 0.00051 3 R3 0.00389 0.00272 -0.00001 0.00425 4 R4 0.05572 -0.01672 0.00002 0.00882 5 R5 0.00576 0.00160 0.00000 0.01096 6 R6 -0.02635 0.53694 -0.00001 0.01162 7 R7 0.07179 0.00194 -0.00001 0.01300 8 R8 0.00891 0.00401 -0.00001 0.01722 9 R9 0.00883 0.00012 0.00002 0.02199 10 R10 0.02397 -0.02371 -0.00001 0.02489 11 R11 0.00890 0.00749 0.00003 0.02735 12 R12 -0.01157 -0.01022 -0.00003 0.02913 13 R13 0.01787 -0.10855 0.00005 0.03113 14 R14 0.00574 -0.00322 0.00001 0.03429 15 R15 0.06597 0.45620 0.00000 0.03710 16 R16 0.00390 0.00456 0.00000 0.04049 17 R17 0.44630 0.14828 -0.00002 0.04146 18 R18 0.03261 0.01218 0.00001 0.04393 19 R19 0.03231 0.00467 -0.00001 0.04469 20 R20 -0.07801 -0.00578 0.00002 0.04918 21 R21 -0.04059 -0.09411 0.00003 0.05119 22 R22 0.00485 -0.00485 -0.00004 0.05575 23 R23 0.01946 -0.00451 0.00001 0.05938 24 R24 0.01281 -0.01947 -0.00002 0.06241 25 R25 0.01736 0.01271 0.00003 0.06815 26 R26 -0.08738 0.10740 0.00003 0.08738 27 A1 -0.00929 0.01457 0.00000 0.09035 28 A2 0.00088 0.02182 -0.00003 0.09382 29 A3 0.00601 -0.03623 0.00002 0.10165 30 A4 -0.03556 0.03982 0.00000 0.11194 31 A5 -0.00995 0.00351 0.00001 0.11357 32 A6 0.06448 -0.06624 -0.00002 0.12127 33 A7 0.00135 -0.00069 0.00002 0.12967 34 A8 0.06731 -0.06342 -0.00006 0.13919 35 A9 -0.01868 0.02080 -0.00004 0.15451 36 A10 -0.03587 0.00884 -0.00001 0.16147 37 A11 0.00746 -0.02086 0.00007 0.17962 38 A12 0.00982 0.01381 0.00006 0.18452 39 A13 0.00687 -0.01460 -0.00005 0.19802 40 A14 0.01671 0.00601 0.00014 0.27825 41 A15 -0.00332 0.00565 -0.00005 0.29403 42 A16 -0.02487 0.01836 0.00001 0.31834 43 A17 0.00687 -0.02456 0.00000 0.34409 44 A18 0.03512 0.01923 0.00006 0.36535 45 A19 0.00659 -0.01497 0.00002 0.38603 46 A20 -0.01853 0.01429 0.00001 0.39203 47 A21 -0.00450 -0.01607 0.00000 0.39311 48 A22 -0.03055 0.03443 0.00000 0.39880 49 A23 -0.00873 -0.00876 0.00000 0.40084 50 A24 0.07259 -0.02753 0.00004 0.40593 51 A25 -0.00671 0.02746 0.00002 0.40977 52 A26 0.06023 -0.03526 0.00000 0.41301 53 A27 -0.01525 -0.07429 0.00003 0.43625 54 A28 -0.01107 0.01600 0.00001 0.44138 55 A29 0.00653 -0.03848 -0.00004 0.46664 56 A30 0.00280 0.02578 0.00002 0.49292 57 A31 -0.00664 0.02332 -0.00001 0.50631 58 A32 -0.04247 -0.01396 -0.00002 0.52933 59 A33 0.04031 -0.00286 -0.00003 0.58278 60 A34 0.00222 0.01722 0.00000 0.67126 61 A35 0.10059 -0.02664 0.00006 0.72413 62 A36 0.02750 0.01110 0.00007 0.83753 63 A37 0.04029 -0.08526 0.00003 1.09718 64 A38 0.02143 0.01694 0.000001000.00000 65 A39 -0.09445 0.02419 0.000001000.00000 66 A40 -0.01300 0.01192 0.000001000.00000 67 A41 -0.03379 -0.04950 0.000001000.00000 68 A42 0.13281 -0.01785 0.000001000.00000 69 A43 0.10255 -0.08710 0.000001000.00000 70 A44 0.02185 0.01596 0.000001000.00000 71 A45 -0.05018 0.06366 0.000001000.00000 72 A46 -0.07417 -0.00101 0.000001000.00000 73 A47 -0.03283 -0.00810 0.000001000.00000 74 A48 0.02999 -0.00456 0.000001000.00000 75 A49 0.00276 0.01247 0.000001000.00000 76 A50 0.03253 -0.01110 0.000001000.00000 77 A51 -0.07673 0.05138 0.000001000.00000 78 D1 0.14558 -0.12300 0.000001000.00000 79 D2 0.01994 -0.00152 0.000001000.00000 80 D3 0.03528 -0.01711 0.000001000.00000 81 D4 0.13024 -0.12549 0.000001000.00000 82 D5 0.00460 -0.00401 0.000001000.00000 83 D6 0.01993 -0.01960 0.000001000.00000 84 D7 -0.00518 -0.01134 0.000001000.00000 85 D8 -0.01651 0.01318 0.000001000.00000 86 D9 0.01061 -0.01470 0.000001000.00000 87 D10 -0.00072 0.00981 0.000001000.00000 88 D11 -0.12731 0.13736 0.000001000.00000 89 D12 -0.13593 0.11004 0.000001000.00000 90 D13 -0.13059 0.11239 0.000001000.00000 91 D14 -0.00405 0.01973 0.000001000.00000 92 D15 -0.01267 -0.00759 0.000001000.00000 93 D16 -0.00733 -0.00524 0.000001000.00000 94 D17 -0.01820 0.02934 0.000001000.00000 95 D18 -0.02682 0.00202 0.000001000.00000 96 D19 -0.02148 0.00437 0.000001000.00000 97 D20 -0.09327 0.00186 0.000001000.00000 98 D21 -0.01999 0.01297 0.000001000.00000 99 D22 -0.01253 -0.00453 0.000001000.00000 100 D23 -0.08044 -0.01575 0.000001000.00000 101 D24 -0.00717 -0.00464 0.000001000.00000 102 D25 0.00029 -0.02214 0.000001000.00000 103 D26 -0.09236 -0.00566 0.000001000.00000 104 D27 -0.01908 0.00545 0.000001000.00000 105 D28 -0.01162 -0.01204 0.000001000.00000 106 D29 -0.00604 -0.02498 0.000001000.00000 107 D30 -0.00897 -0.04928 0.000001000.00000 108 D31 0.00943 -0.07192 0.000001000.00000 109 D32 0.00295 0.00600 0.000001000.00000 110 D33 0.00002 -0.01830 0.000001000.00000 111 D34 0.01842 -0.04095 0.000001000.00000 112 D35 -0.00646 0.00420 0.000001000.00000 113 D36 -0.00939 -0.02010 0.000001000.00000 114 D37 0.00901 -0.04274 0.000001000.00000 115 D38 0.13719 -0.10328 0.000001000.00000 116 D39 0.01017 0.04777 0.000001000.00000 117 D40 0.02908 -0.05224 0.000001000.00000 118 D41 0.13950 -0.07349 0.000001000.00000 119 D42 0.01247 0.07756 0.000001000.00000 120 D43 0.03139 -0.02244 0.000001000.00000 121 D44 0.15086 -0.05357 0.000001000.00000 122 D45 0.02383 0.09748 0.000001000.00000 123 D46 0.04275 -0.00253 0.000001000.00000 124 D47 -0.07338 0.00795 0.000001000.00000 125 D48 -0.05340 -0.03949 0.000001000.00000 126 D49 -0.04927 -0.02020 0.000001000.00000 127 D50 -0.14447 0.12854 0.000001000.00000 128 D51 -0.13346 0.11041 0.000001000.00000 129 D52 -0.01196 -0.02027 0.000001000.00000 130 D53 -0.00095 -0.03840 0.000001000.00000 131 D54 -0.02958 0.08243 0.000001000.00000 132 D55 -0.01857 0.06430 0.000001000.00000 133 D56 0.00444 0.01186 0.000001000.00000 134 D57 0.07218 0.00644 0.000001000.00000 135 D58 0.02631 -0.01255 0.000001000.00000 136 D59 0.01160 -0.01205 0.000001000.00000 137 D60 0.07934 -0.01747 0.000001000.00000 138 D61 0.03347 -0.03647 0.000001000.00000 139 D62 0.00767 -0.01541 0.000001000.00000 140 D63 0.07541 -0.02084 0.000001000.00000 141 D64 0.02954 -0.03983 0.000001000.00000 142 D65 0.16619 -0.06449 0.000001000.00000 143 D66 0.10694 -0.01394 0.000001000.00000 144 D67 0.02999 -0.02068 0.000001000.00000 145 D68 0.19456 -0.12545 0.000001000.00000 146 D69 0.11538 0.04352 0.000001000.00000 147 D70 0.03843 0.03679 0.000001000.00000 148 D71 0.20300 -0.06799 0.000001000.00000 149 D72 -0.04038 0.02289 0.000001000.00000 150 D73 -0.04735 -0.02250 0.000001000.00000 151 D74 0.00343 -0.00566 0.000001000.00000 152 D75 -0.14157 0.02824 0.000001000.00000 153 D76 0.08832 -0.13125 0.000001000.00000 154 D77 0.13729 -0.02395 0.000001000.00000 155 D78 -0.00771 0.00995 0.000001000.00000 156 D79 0.22217 -0.14955 0.000001000.00000 157 D80 -0.06615 0.09275 0.000001000.00000 158 D81 -0.21115 0.12665 0.000001000.00000 159 D82 0.01874 -0.03284 0.000001000.00000 160 D83 -0.04014 0.06004 0.000001000.00000 161 D84 -0.02976 0.08273 0.000001000.00000 162 D85 -0.01690 0.00384 0.000001000.00000 163 D86 -0.00652 0.02654 0.000001000.00000 164 D87 -0.22508 0.17394 0.000001000.00000 165 D88 -0.21469 0.19663 0.000001000.00000 166 D89 -0.14620 0.10497 0.000001000.00000 167 D90 0.08685 -0.08162 0.000001000.00000 168 D91 0.03552 -0.01671 0.000001000.00000 169 D92 0.02756 -0.03476 0.000001000.00000 RFO step: Lambda0=8.099206902D-08 Lambda=-1.71407710D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00440961 RMS(Int)= 0.00001288 Iteration 2 RMS(Cart)= 0.00001609 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63243 -0.00006 0.00000 -0.00015 -0.00015 2.63228 R2 2.64052 0.00005 0.00000 -0.00023 -0.00022 2.64030 R3 2.07992 0.00000 0.00000 0.00001 0.00001 2.07994 R4 2.81663 0.00000 0.00000 -0.00010 -0.00010 2.81653 R5 2.08319 0.00000 0.00000 0.00003 0.00003 2.08322 R6 4.08720 0.00008 0.00000 -0.00512 -0.00512 4.08208 R7 2.87803 -0.00002 0.00000 -0.00024 -0.00024 2.87779 R8 2.12803 -0.00001 0.00000 -0.00002 -0.00002 2.12801 R9 2.12115 -0.00001 0.00000 0.00000 0.00000 2.12115 R10 2.81664 0.00000 0.00000 0.00027 0.00026 2.81690 R11 2.12814 0.00000 0.00000 0.00001 0.00001 2.12814 R12 2.12097 0.00001 0.00000 0.00042 0.00042 2.12139 R13 2.63241 -0.00004 0.00000 -0.00057 -0.00057 2.63185 R14 2.08316 0.00000 0.00000 -0.00005 -0.00005 2.08311 R15 4.08669 0.00010 0.00000 0.00366 0.00365 4.09035 R16 2.07989 0.00000 0.00000 0.00001 0.00001 2.07990 R17 4.23381 -0.00006 0.00000 -0.00703 -0.00702 4.22678 R18 2.81420 0.00003 0.00000 0.00058 0.00058 2.81477 R19 2.66249 0.00006 0.00000 0.00030 0.00030 2.66280 R20 2.30655 0.00002 0.00000 -0.00005 -0.00005 2.30650 R21 2.66128 0.00006 0.00000 0.00106 0.00106 2.66234 R22 2.06529 0.00000 0.00000 0.00010 0.00010 2.06540 R23 2.81423 0.00004 0.00000 -0.00042 -0.00042 2.81381 R24 2.06524 0.00002 0.00000 -0.00027 -0.00027 2.06496 R25 2.66268 -0.00004 0.00000 -0.00048 -0.00048 2.66220 R26 2.30646 0.00007 0.00000 0.00010 0.00010 2.30656 A1 2.06347 0.00001 0.00000 0.00008 0.00008 2.06355 A2 2.10703 -0.00001 0.00000 -0.00009 -0.00009 2.10694 A3 2.09995 0.00000 0.00000 0.00009 0.00009 2.10004 A4 2.09364 -0.00001 0.00000 0.00029 0.00030 2.09393 A5 2.09365 0.00000 0.00000 -0.00018 -0.00018 2.09347 A6 1.68828 0.00003 0.00000 -0.00004 -0.00004 1.68824 A7 2.02908 0.00000 0.00000 -0.00038 -0.00038 2.02871 A8 1.65409 -0.00001 0.00000 0.00109 0.00108 1.65516 A9 1.71165 -0.00002 0.00000 -0.00034 -0.00034 1.71131 A10 1.98192 0.00000 0.00000 0.00027 0.00026 1.98218 A11 1.87583 0.00000 0.00000 0.00000 0.00000 1.87583 A12 1.92114 0.00000 0.00000 -0.00017 -0.00017 1.92098 A13 1.90388 -0.00001 0.00000 -0.00020 -0.00020 1.90368 A14 1.91884 0.00000 0.00000 0.00006 0.00006 1.91890 A15 1.85753 0.00000 0.00000 0.00003 0.00003 1.85756 A16 1.98209 0.00001 0.00000 -0.00024 -0.00024 1.98185 A17 1.90366 -0.00001 0.00000 -0.00005 -0.00004 1.90362 A18 1.91897 0.00000 0.00000 0.00013 0.00012 1.91910 A19 1.87499 -0.00001 0.00000 -0.00004 -0.00004 1.87495 A20 1.92178 0.00001 0.00000 0.00015 0.00015 1.92194 A21 1.85760 0.00000 0.00000 0.00005 0.00006 1.85766 A22 2.09247 -0.00001 0.00000 -0.00040 -0.00040 2.09208 A23 2.02902 0.00001 0.00000 0.00072 0.00072 2.02973 A24 1.65761 -0.00003 0.00000 -0.00193 -0.00194 1.65567 A25 2.09427 0.00000 0.00000 0.00006 0.00006 2.09433 A26 1.68755 0.00002 0.00000 0.00069 0.00070 1.68825 A27 1.71045 0.00000 0.00000 0.00021 0.00021 1.71066 A28 2.06306 0.00000 0.00000 0.00014 0.00014 2.06319 A29 2.10011 0.00000 0.00000 -0.00002 -0.00002 2.10009 A30 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A31 1.73998 0.00003 0.00000 -0.00094 -0.00096 1.73902 A32 1.90270 -0.00001 0.00000 -0.00009 -0.00009 1.90260 A33 2.35221 -0.00003 0.00000 -0.00099 -0.00099 2.35122 A34 2.02825 0.00003 0.00000 0.00108 0.00108 2.02933 A35 1.74374 0.00004 0.00000 0.00381 0.00382 1.74756 A36 1.87787 -0.00003 0.00000 -0.00067 -0.00069 1.87719 A37 1.54791 -0.00002 0.00000 -0.00027 -0.00027 1.54764 A38 1.86753 0.00000 0.00000 -0.00019 -0.00019 1.86734 A39 2.10338 0.00000 0.00000 -0.00067 -0.00068 2.10270 A40 2.20168 0.00001 0.00000 -0.00043 -0.00042 2.20125 A41 1.87729 0.00000 0.00000 0.00051 0.00049 1.87778 A42 1.74559 0.00001 0.00000 -0.00332 -0.00331 1.74228 A43 1.54593 0.00000 0.00000 0.00025 0.00025 1.54618 A44 1.86757 -0.00002 0.00000 -0.00029 -0.00029 1.86728 A45 2.20246 0.00000 0.00000 -0.00012 -0.00011 2.20235 A46 2.10304 0.00001 0.00000 0.00162 0.00161 2.10465 A47 1.90260 0.00003 0.00000 0.00063 0.00063 1.90323 A48 2.35200 0.00000 0.00000 0.00042 0.00042 2.35242 A49 2.02854 -0.00003 0.00000 -0.00104 -0.00104 2.02749 A50 1.88431 0.00000 0.00000 -0.00003 -0.00003 1.88428 A51 1.82502 0.00001 0.00000 0.00541 0.00539 1.83041 D1 0.58717 0.00000 0.00000 -0.00028 -0.00028 0.58689 D2 -2.95317 -0.00001 0.00000 -0.00112 -0.00112 -2.95429 D3 -1.14909 -0.00001 0.00000 -0.00160 -0.00159 -1.15068 D4 -2.72468 0.00001 0.00000 0.00028 0.00027 -2.72440 D5 0.01816 0.00000 0.00000 -0.00056 -0.00056 0.01760 D6 1.82225 0.00000 0.00000 -0.00104 -0.00103 1.82122 D7 -0.00126 0.00000 0.00000 -0.00153 -0.00153 -0.00279 D8 2.97124 0.00001 0.00000 -0.00073 -0.00074 2.97051 D9 -2.97331 -0.00001 0.00000 -0.00207 -0.00207 -2.97538 D10 -0.00081 0.00000 0.00000 -0.00127 -0.00127 -0.00208 D11 -0.55782 -0.00001 0.00000 0.00365 0.00364 -0.55417 D12 1.54957 -0.00002 0.00000 0.00356 0.00356 1.55313 D13 -2.71750 -0.00001 0.00000 0.00350 0.00350 -2.71400 D14 2.96829 0.00000 0.00000 0.00442 0.00441 2.97270 D15 -1.20751 -0.00001 0.00000 0.00433 0.00433 -1.20318 D16 0.80860 -0.00001 0.00000 0.00427 0.00427 0.81287 D17 1.19790 0.00002 0.00000 0.00431 0.00430 1.20221 D18 -2.97789 0.00001 0.00000 0.00422 0.00422 -2.97368 D19 -0.96178 0.00001 0.00000 0.00416 0.00416 -0.95762 D20 -0.94345 0.00001 0.00000 0.00589 0.00588 -0.93757 D21 1.00289 0.00001 0.00000 0.00703 0.00703 1.00992 D22 -3.05128 0.00001 0.00000 0.00633 0.00633 -3.04495 D23 -3.05457 0.00001 0.00000 0.00539 0.00539 -3.04918 D24 -1.10822 0.00001 0.00000 0.00654 0.00653 -1.10169 D25 1.12079 0.00001 0.00000 0.00583 0.00583 1.12662 D26 1.17957 0.00001 0.00000 0.00561 0.00561 1.18518 D27 3.12592 0.00001 0.00000 0.00676 0.00676 3.13267 D28 -0.92826 0.00001 0.00000 0.00605 0.00605 -0.92221 D29 -0.00576 0.00001 0.00000 -0.00474 -0.00474 -0.01050 D30 2.08466 0.00000 0.00000 -0.00498 -0.00498 2.07968 D31 -2.16776 0.00000 0.00000 -0.00487 -0.00487 -2.17263 D32 -2.09728 0.00002 0.00000 -0.00477 -0.00477 -2.10205 D33 -0.00686 0.00001 0.00000 -0.00501 -0.00501 -0.01187 D34 2.02390 0.00000 0.00000 -0.00490 -0.00490 2.01901 D35 2.15518 0.00002 0.00000 -0.00472 -0.00472 2.15046 D36 -2.03758 0.00001 0.00000 -0.00496 -0.00496 -2.04254 D37 -0.00682 0.00001 0.00000 -0.00485 -0.00485 -0.01167 D38 0.56643 -0.00002 0.00000 0.00327 0.00327 0.56970 D39 -2.96118 -0.00001 0.00000 0.00433 0.00433 -2.95685 D40 -1.19033 -0.00002 0.00000 0.00369 0.00369 -1.18664 D41 -1.54021 -0.00001 0.00000 0.00350 0.00350 -1.53671 D42 1.21536 0.00000 0.00000 0.00456 0.00457 1.21993 D43 2.98621 -0.00001 0.00000 0.00393 0.00393 2.99014 D44 2.72691 -0.00001 0.00000 0.00338 0.00337 2.73028 D45 -0.80071 0.00000 0.00000 0.00444 0.00444 -0.79627 D46 0.97014 -0.00001 0.00000 0.00381 0.00380 0.97394 D47 1.60499 0.00000 0.00000 -0.00737 -0.00738 1.59761 D48 -0.59171 -0.00001 0.00000 -0.00727 -0.00727 -0.59898 D49 -2.61871 -0.00001 0.00000 -0.00733 -0.00733 -2.62605 D50 -0.58820 0.00001 0.00000 0.00005 0.00005 -0.58815 D51 2.72321 0.00001 0.00000 -0.00075 -0.00074 2.72247 D52 2.95389 0.00000 0.00000 -0.00119 -0.00119 2.95270 D53 -0.01788 0.00000 0.00000 -0.00199 -0.00199 -0.01987 D54 1.15151 -0.00002 0.00000 -0.00188 -0.00189 1.14962 D55 -1.82026 -0.00002 0.00000 -0.00268 -0.00269 -1.82295 D56 1.10470 0.00002 0.00000 0.00685 0.00685 1.11156 D57 3.05168 0.00000 0.00000 0.00533 0.00533 3.05701 D58 -1.12426 0.00001 0.00000 0.00677 0.00677 -1.11749 D59 -1.00577 0.00003 0.00000 0.00750 0.00751 -0.99826 D60 0.94120 0.00001 0.00000 0.00598 0.00598 0.94719 D61 3.04845 0.00002 0.00000 0.00743 0.00743 3.05588 D62 -3.12899 0.00002 0.00000 0.00723 0.00723 -3.12176 D63 -1.18202 0.00000 0.00000 0.00571 0.00571 -1.17631 D64 0.92523 0.00001 0.00000 0.00715 0.00715 0.93238 D65 -0.35006 0.00000 0.00000 0.01030 0.01031 -0.33974 D66 1.94792 0.00000 0.00000 0.00257 0.00256 1.95049 D67 -0.00650 0.00002 0.00000 0.00184 0.00184 -0.00466 D68 -2.68840 0.00000 0.00000 0.00441 0.00441 -2.68399 D69 -1.20292 -0.00002 0.00000 0.00262 0.00262 -1.20030 D70 3.12584 0.00000 0.00000 0.00189 0.00189 3.12774 D71 0.44394 -0.00002 0.00000 0.00446 0.00446 0.44841 D72 0.01113 -0.00003 0.00000 -0.00239 -0.00239 0.00873 D73 -3.12315 -0.00001 0.00000 -0.00242 -0.00242 -3.12557 D74 0.00134 -0.00002 0.00000 -0.00816 -0.00816 -0.00682 D75 -1.86109 -0.00003 0.00000 -0.00451 -0.00451 -1.86560 D76 1.77271 -0.00002 0.00000 -0.00748 -0.00749 1.76523 D77 1.86191 0.00001 0.00000 -0.00422 -0.00421 1.85770 D78 -0.00052 0.00000 0.00000 -0.00056 -0.00056 -0.00109 D79 -2.64990 0.00001 0.00000 -0.00353 -0.00354 -2.65344 D80 -1.77275 0.00002 0.00000 -0.00706 -0.00705 -1.77981 D81 2.64800 0.00002 0.00000 -0.00340 -0.00340 2.64460 D82 -0.00138 0.00003 0.00000 -0.00637 -0.00638 -0.00776 D83 -1.94715 -0.00002 0.00000 -0.00001 -0.00001 -1.94716 D84 1.20576 -0.00002 0.00000 -0.00101 -0.00100 1.20476 D85 0.00738 -0.00002 0.00000 -0.00088 -0.00088 0.00650 D86 -3.12288 -0.00002 0.00000 -0.00188 -0.00188 -3.12476 D87 2.69046 -0.00003 0.00000 0.00134 0.00135 2.69181 D88 -0.43981 -0.00003 0.00000 0.00035 0.00035 -0.43946 D89 -1.25828 0.00000 0.00000 -0.00581 -0.00582 -1.26410 D90 2.43540 0.00002 0.00000 -0.00858 -0.00860 2.42680 D91 -0.01145 0.00003 0.00000 0.00203 0.00204 -0.00942 D92 3.12117 0.00003 0.00000 0.00283 0.00283 3.12401 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.018074 0.001800 NO RMS Displacement 0.004409 0.001200 NO Predicted change in Energy=-8.165989D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569273 1.136790 0.463456 2 6 0 -0.269391 1.141369 -0.037115 3 6 0 0.633858 2.292408 0.246903 4 6 0 -0.096730 3.622292 0.376368 5 6 0 -1.570340 3.513960 0.179520 6 6 0 -2.239524 2.357779 0.573330 7 1 0 0.075986 4.038003 1.408648 8 1 0 0.335103 4.368276 -0.342824 9 1 0 1.169847 2.071503 1.212310 10 1 0 1.425057 2.365789 -0.545906 11 1 0 0.221459 0.190635 -0.302514 12 1 0 -2.110459 0.190273 0.614010 13 1 0 -3.314271 2.382505 0.809348 14 1 0 -2.121274 4.463871 0.083176 15 6 0 -1.794824 0.771742 -2.393576 16 6 0 -0.769956 1.791533 -2.035350 17 6 0 -1.438953 3.026520 -1.925303 18 6 0 -2.876423 2.770097 -2.216945 19 8 0 -3.053234 1.398804 -2.487029 20 8 0 -1.770771 -0.427592 -2.618871 21 8 0 -3.878699 3.464111 -2.276923 22 1 0 0.276432 1.648413 -2.316686 23 1 0 -1.003811 4.013694 -2.099094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392941 0.000000 3 C 2.497225 1.490442 0.000000 4 C 2.890275 2.521063 1.522863 0.000000 5 C 2.394068 2.714514 2.520957 1.490642 0.000000 6 C 1.397184 2.394519 2.892603 2.495867 1.392713 7 H 3.466598 3.255765 2.169787 1.126165 2.120323 8 H 3.836565 3.297241 2.178591 1.122590 2.152536 9 H 2.989523 2.120759 1.126097 2.169784 3.264348 10 H 3.390466 2.151564 1.122464 2.178353 3.288912 11 H 2.165327 1.102391 2.211194 3.512605 3.806231 12 H 1.100656 2.172113 3.476351 3.986268 3.395203 13 H 2.171743 3.395322 3.989009 3.475215 2.172135 14 H 3.393933 3.805648 3.511810 2.212012 1.102334 15 C 2.889077 2.831338 3.896543 4.322239 3.767091 16 C 2.704002 2.160143 2.725848 3.101822 2.917708 17 C 3.048645 2.913232 3.090946 2.730238 2.164518 18 C 3.400130 3.768425 4.315184 3.895922 2.828821 19 O 3.313029 3.717275 4.676277 4.678019 3.712593 20 O 3.462460 3.373610 4.625289 5.308053 4.838078 21 O 4.273120 4.841381 5.301486 4.622582 3.371219 22 H 3.376029 2.398220 2.667297 3.359760 3.622413 23 H 3.893968 3.611285 3.338935 2.665315 2.400577 6 7 8 9 10 6 C 0.000000 7 H 2.980351 0.000000 8 H 3.392659 1.801077 0.000000 9 H 3.480526 2.258806 2.896619 0.000000 10 H 3.831697 2.904578 2.288928 1.800850 0.000000 11 H 3.394121 4.213250 4.179380 2.594570 2.497835 12 H 2.171726 4.496333 4.934775 3.828498 4.310237 13 H 1.100635 3.820167 4.311464 4.512917 4.929323 14 H 2.165607 2.601191 2.494875 4.222540 4.168231 15 C 3.393494 5.350261 4.655880 4.845726 4.040111 16 C 3.047208 4.198020 3.274966 3.793219 2.714092 17 C 2.707636 3.799127 2.729803 4.190765 3.246822 18 C 2.891588 4.844505 4.047272 5.349778 4.632339 19 O 3.308710 5.650991 4.989610 5.654383 4.975752 20 O 4.262414 6.290704 5.710993 5.437891 4.723714 21 O 3.469122 5.436205 4.723810 6.293006 5.686172 22 H 3.896849 4.430399 3.361135 3.664834 2.229266 23 H 3.378001 3.670260 2.236717 4.411609 3.320750 11 12 13 14 15 11 H 0.000000 12 H 2.505566 0.000000 13 H 4.306033 2.508625 0.000000 14 H 4.888527 4.306453 2.506522 0.000000 15 C 2.962368 3.079497 3.893841 4.457879 0.000000 16 C 2.559003 3.373438 3.862007 3.668188 1.489514 17 C 3.665059 3.865660 3.377853 2.562328 2.330225 18 C 4.462683 3.905956 3.082270 2.954603 2.279139 19 O 4.117693 3.459164 3.449915 4.107206 1.409091 20 O 3.117162 3.308876 4.693796 5.599135 1.220548 21 O 5.605821 4.711919 3.318662 3.107753 3.406610 22 H 2.486971 4.051222 4.817067 4.408530 2.250459 23 H 4.398268 4.817068 4.056851 2.492726 3.350026 16 17 18 19 20 16 C 0.000000 17 C 1.408852 0.000000 18 C 2.329757 1.489002 0.000000 19 O 2.360426 2.360276 1.408777 0.000000 20 O 2.503326 3.538648 3.407231 2.235579 0.000000 21 O 3.538383 2.503493 1.220577 2.234061 4.439103 22 H 1.092960 2.234929 3.347928 3.343352 2.931238 23 H 2.235342 1.092732 2.251022 3.344889 4.536895 21 22 23 21 O 0.000000 22 H 4.534694 0.000000 23 H 2.932345 2.698319 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845802 -0.705245 1.432524 2 6 0 1.303984 -1.358494 0.290763 3 6 0 2.399973 -0.758009 -0.521422 4 6 0 2.403727 0.764790 -0.507980 5 6 0 1.301846 1.355990 0.303411 6 6 0 0.843059 0.691924 1.438391 7 1 0 3.376308 1.126475 -0.070353 8 1 0 2.362838 1.157322 -1.558911 9 1 0 3.375746 -1.132110 -0.101887 10 1 0 2.344898 -1.131451 -1.578509 11 1 0 1.156256 -2.445519 0.182041 12 1 0 0.349909 -1.265314 2.239900 13 1 0 0.343327 1.243285 2.249357 14 1 0 1.149396 2.442965 0.201511 15 6 0 -1.467934 -1.138245 -0.242559 16 6 0 -0.278081 -0.704898 -1.026849 17 6 0 -0.276006 0.703952 -1.027140 18 6 0 -1.465042 1.140892 -0.244576 19 8 0 -2.154306 0.002799 0.218363 20 8 0 -1.950192 -2.217819 0.060236 21 8 0 -1.947017 2.221280 0.055873 22 1 0 0.137949 -1.349986 -1.804887 23 1 0 0.147522 1.348314 -1.801404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579098 0.8585419 0.6511852 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 468.6579583481 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000984 -0.000018 0.000427 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515012924552E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152278 -0.000134430 0.000122586 2 6 0.000115178 -0.000111003 -0.000059256 3 6 0.000116183 0.000030143 0.000072787 4 6 -0.000085928 0.000143583 -0.000114826 5 6 0.000281647 0.000235559 -0.000106513 6 6 -0.000185687 -0.000127256 0.000117632 7 1 -0.000004965 0.000027699 -0.000017529 8 1 -0.000092453 -0.000114958 0.000040215 9 1 -0.000005683 -0.000002088 0.000012434 10 1 0.000023850 0.000003726 0.000011696 11 1 0.000022471 -0.000019638 0.000003464 12 1 -0.000006001 -0.000002203 -0.000009629 13 1 -0.000012071 -0.000007836 -0.000002803 14 1 0.000026414 0.000007955 0.000003571 15 6 0.000018556 0.000161872 0.000066219 16 6 -0.000220486 0.000396231 -0.000138395 17 6 0.000064288 -0.000492014 0.000130540 18 6 -0.000040173 0.000182971 -0.000036442 19 8 0.000277697 -0.000427452 -0.000037036 20 8 -0.000126258 0.000065874 -0.000054272 21 8 -0.000052458 0.000164426 0.000035031 22 1 0.000021278 -0.000008112 0.000022079 23 1 0.000016878 0.000026951 -0.000061552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492014 RMS 0.000135185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288869 RMS 0.000060536 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 32 33 34 35 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06928 0.00102 0.00435 0.00909 0.00998 Eigenvalues --- 0.01154 0.01302 0.01634 0.02064 0.02396 Eigenvalues --- 0.02539 0.02857 0.03031 0.03423 0.03707 Eigenvalues --- 0.04051 0.04128 0.04391 0.04454 0.04893 Eigenvalues --- 0.05118 0.05551 0.05936 0.06235 0.06806 Eigenvalues --- 0.08614 0.09032 0.09336 0.10155 0.11192 Eigenvalues --- 0.11353 0.12130 0.12964 0.13759 0.15446 Eigenvalues --- 0.16145 0.17678 0.18409 0.19764 0.27539 Eigenvalues --- 0.29402 0.31819 0.34411 0.36476 0.38599 Eigenvalues --- 0.39204 0.39305 0.39879 0.40086 0.40567 Eigenvalues --- 0.40973 0.41300 0.43628 0.44134 0.46652 Eigenvalues --- 0.49286 0.50576 0.52931 0.58280 0.67129 Eigenvalues --- 0.72302 0.83740 1.097301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D88 D87 D79 1 0.54169 0.46082 0.18707 0.16835 -0.14343 R17 D11 D81 D76 D50 1 0.14078 0.13531 0.13355 -0.13318 0.13274 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01995 -0.10517 0.00003 -0.06928 2 R2 -0.02374 0.08645 -0.00004 0.00102 3 R3 0.00388 0.00279 0.00003 0.00435 4 R4 0.05589 -0.01790 -0.00004 0.00909 5 R5 0.00575 0.00143 0.00000 0.00998 6 R6 -0.02676 0.54169 0.00001 0.01154 7 R7 0.07191 0.00221 0.00002 0.01302 8 R8 0.00889 0.00437 -0.00002 0.01634 9 R9 0.00881 -0.00020 0.00002 0.02064 10 R10 0.02372 -0.02339 0.00001 0.02396 11 R11 0.00889 0.00744 0.00000 0.02539 12 R12 -0.01123 -0.00944 0.00003 0.02857 13 R13 0.01775 -0.11060 0.00001 0.03031 14 R14 0.00573 -0.00326 0.00003 0.03423 15 R15 0.06582 0.46082 -0.00001 0.03707 16 R16 0.00389 0.00475 -0.00001 0.04051 17 R17 0.44555 0.14078 0.00003 0.04128 18 R18 0.03265 0.01155 -0.00004 0.04391 19 R19 0.03236 0.00434 0.00001 0.04454 20 R20 -0.07796 -0.00586 -0.00002 0.04893 21 R21 -0.04064 -0.09473 0.00002 0.05118 22 R22 0.00485 -0.00451 0.00000 0.05551 23 R23 0.01938 -0.00398 0.00000 0.05936 24 R24 0.01270 -0.02051 -0.00001 0.06235 25 R25 0.01733 0.01313 0.00003 0.06806 26 R26 -0.08732 0.10775 0.00019 0.08614 27 A1 -0.00920 0.01451 0.00004 0.09032 28 A2 0.00083 0.02219 0.00001 0.09336 29 A3 0.00598 -0.03717 0.00000 0.10155 30 A4 -0.03552 0.03960 0.00002 0.11192 31 A5 -0.01005 0.00425 -0.00005 0.11353 32 A6 0.06459 -0.06939 0.00016 0.12130 33 A7 0.00133 0.00156 0.00008 0.12964 34 A8 0.06711 -0.06079 0.00009 0.13759 35 A9 -0.01862 0.01448 0.00012 0.15446 36 A10 -0.03580 0.00860 0.00006 0.16145 37 A11 0.00757 -0.02308 0.00010 0.17678 38 A12 0.00967 0.01482 -0.00012 0.18409 39 A13 0.00678 -0.01650 0.00003 0.19764 40 A14 0.01676 0.00792 -0.00028 0.27539 41 A15 -0.00331 0.00708 -0.00002 0.29402 42 A16 -0.02497 0.01882 -0.00036 0.31819 43 A17 0.00685 -0.02393 0.00000 0.34411 44 A18 0.03535 0.01940 -0.00015 0.36476 45 A19 0.00663 -0.01335 -0.00003 0.38599 46 A20 -0.01870 0.01321 -0.00003 0.39204 47 A21 -0.00446 -0.01801 -0.00010 0.39305 48 A22 -0.03044 0.03507 -0.00002 0.39879 49 A23 -0.00872 -0.00946 0.00007 0.40086 50 A24 0.07234 -0.03017 0.00000 0.40567 51 A25 -0.00667 0.02796 0.00001 0.40973 52 A26 0.06030 -0.03417 -0.00005 0.41300 53 A27 -0.01517 -0.07429 -0.00019 0.43628 54 A28 -0.01115 0.01668 -0.00010 0.44134 55 A29 0.00658 -0.03928 -0.00003 0.46652 56 A30 0.00285 0.02593 0.00006 0.49286 57 A31 -0.00709 0.02962 -0.00019 0.50576 58 A32 -0.04249 -0.01514 0.00003 0.52931 59 A33 0.04023 -0.00305 0.00027 0.58280 60 A34 0.00231 0.01862 0.00018 0.67129 61 A35 0.10093 -0.02107 -0.00006 0.72302 62 A36 0.02736 0.01292 0.00016 0.83740 63 A37 0.04042 -0.08941 -0.00012 1.09730 64 A38 0.02134 0.01930 0.000001000.00000 65 A39 -0.09480 0.02596 0.000001000.00000 66 A40 -0.01318 0.00686 0.000001000.00000 67 A41 -0.03358 -0.05174 0.000001000.00000 68 A42 0.13261 -0.02576 0.000001000.00000 69 A43 0.10225 -0.08024 0.000001000.00000 70 A44 0.02193 0.01395 0.000001000.00000 71 A45 -0.05037 0.06542 0.000001000.00000 72 A46 -0.07340 -0.00006 0.000001000.00000 73 A47 -0.03288 -0.00728 0.000001000.00000 74 A48 0.03002 -0.00421 0.000001000.00000 75 A49 0.00278 0.01135 0.000001000.00000 76 A50 0.03248 -0.01099 0.000001000.00000 77 A51 -0.07701 0.04888 0.000001000.00000 78 D1 0.14547 -0.12144 0.000001000.00000 79 D2 0.01984 0.00816 0.000001000.00000 80 D3 0.03528 -0.01665 0.000001000.00000 81 D4 0.13017 -0.12825 0.000001000.00000 82 D5 0.00455 0.00134 0.000001000.00000 83 D6 0.01999 -0.02347 0.000001000.00000 84 D7 -0.00530 -0.01379 0.000001000.00000 85 D8 -0.01655 0.01107 0.000001000.00000 86 D9 0.01044 -0.01296 0.000001000.00000 87 D10 -0.00081 0.01189 0.000001000.00000 88 D11 -0.12700 0.13531 0.000001000.00000 89 D12 -0.13561 0.10390 0.000001000.00000 90 D13 -0.13028 0.10724 0.000001000.00000 91 D14 -0.00375 0.01018 0.000001000.00000 92 D15 -0.01236 -0.02123 0.000001000.00000 93 D16 -0.00703 -0.01789 0.000001000.00000 94 D17 -0.01784 0.02514 0.000001000.00000 95 D18 -0.02646 -0.00628 0.000001000.00000 96 D19 -0.02112 -0.00294 0.000001000.00000 97 D20 -0.09287 0.00585 0.000001000.00000 98 D21 -0.01934 0.02244 0.000001000.00000 99 D22 -0.01213 -0.00158 0.000001000.00000 100 D23 -0.08020 -0.01137 0.000001000.00000 101 D24 -0.00666 0.00522 0.000001000.00000 102 D25 0.00054 -0.01879 0.000001000.00000 103 D26 -0.09205 -0.00305 0.000001000.00000 104 D27 -0.01852 0.01353 0.000001000.00000 105 D28 -0.01131 -0.01048 0.000001000.00000 106 D29 -0.00620 -0.02164 0.000001000.00000 107 D30 -0.00917 -0.04313 0.000001000.00000 108 D31 0.00940 -0.06764 0.000001000.00000 109 D32 0.00267 0.01366 0.000001000.00000 110 D33 -0.00030 -0.00783 0.000001000.00000 111 D34 0.01827 -0.03235 0.000001000.00000 112 D35 -0.00673 0.01016 0.000001000.00000 113 D36 -0.00970 -0.01133 0.000001000.00000 114 D37 0.00887 -0.03585 0.000001000.00000 115 D38 0.13732 -0.10792 0.000001000.00000 116 D39 0.01036 0.04484 0.000001000.00000 117 D40 0.02929 -0.05667 0.000001000.00000 118 D41 0.13970 -0.08035 0.000001000.00000 119 D42 0.01274 0.07241 0.000001000.00000 120 D43 0.03167 -0.02909 0.000001000.00000 121 D44 0.15108 -0.05847 0.000001000.00000 122 D45 0.02412 0.09429 0.000001000.00000 123 D46 0.04305 -0.00722 0.000001000.00000 124 D47 -0.07381 0.00593 0.000001000.00000 125 D48 -0.05373 -0.04147 0.000001000.00000 126 D49 -0.04958 -0.02248 0.000001000.00000 127 D50 -0.14439 0.13274 0.000001000.00000 128 D51 -0.13347 0.11433 0.000001000.00000 129 D52 -0.01200 -0.01755 0.000001000.00000 130 D53 -0.00107 -0.03596 0.000001000.00000 131 D54 -0.02978 0.08435 0.000001000.00000 132 D55 -0.01886 0.06594 0.000001000.00000 133 D56 0.00490 0.02122 0.000001000.00000 134 D57 0.07266 0.00986 0.000001000.00000 135 D58 0.02699 -0.00712 0.000001000.00000 136 D59 0.01212 -0.00311 0.000001000.00000 137 D60 0.07988 -0.01446 0.000001000.00000 138 D61 0.03421 -0.03145 0.000001000.00000 139 D62 0.00809 -0.00715 0.000001000.00000 140 D63 0.07585 -0.01850 0.000001000.00000 141 D64 0.03017 -0.03549 0.000001000.00000 142 D65 0.16696 -0.05730 0.000001000.00000 143 D66 0.10720 -0.01513 0.000001000.00000 144 D67 0.03000 -0.02688 0.000001000.00000 145 D68 0.19462 -0.12769 0.000001000.00000 146 D69 0.11568 0.04775 0.000001000.00000 147 D70 0.03848 0.03600 0.000001000.00000 148 D71 0.20310 -0.06481 0.000001000.00000 149 D72 -0.04050 0.02389 0.000001000.00000 150 D73 -0.04751 -0.02585 0.000001000.00000 151 D74 0.00297 -0.01574 0.000001000.00000 152 D75 -0.14189 0.02878 0.000001000.00000 153 D76 0.08751 -0.13318 0.000001000.00000 154 D77 0.13719 -0.02598 0.000001000.00000 155 D78 -0.00767 0.01853 0.000001000.00000 156 D79 0.22172 -0.14343 0.000001000.00000 157 D80 -0.06653 0.08903 0.000001000.00000 158 D81 -0.21139 0.13355 0.000001000.00000 159 D82 0.01801 -0.02842 0.000001000.00000 160 D83 -0.04012 0.05791 0.000001000.00000 161 D84 -0.02970 0.07664 0.000001000.00000 162 D85 -0.01703 -0.00447 0.000001000.00000 163 D86 -0.00661 0.01425 0.000001000.00000 164 D87 -0.22530 0.16835 0.000001000.00000 165 D88 -0.21488 0.18707 0.000001000.00000 166 D89 -0.14667 0.09789 0.000001000.00000 167 D90 0.08643 -0.09096 0.000001000.00000 168 D91 0.03571 -0.01233 0.000001000.00000 169 D92 0.02770 -0.02722 0.000001000.00000 RFO step: Lambda0=9.931917420D-09 Lambda=-4.40328931D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00373057 RMS(Int)= 0.00000877 Iteration 2 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63228 0.00021 0.00000 0.00008 0.00008 2.63236 R2 2.64030 0.00007 0.00000 0.00019 0.00019 2.64049 R3 2.07994 0.00000 0.00000 -0.00001 -0.00001 2.07993 R4 2.81653 0.00012 0.00000 0.00005 0.00005 2.81658 R5 2.08322 0.00003 0.00000 -0.00003 -0.00003 2.08318 R6 4.08208 0.00014 0.00000 0.00417 0.00417 4.08625 R7 2.87779 0.00005 0.00000 0.00019 0.00019 2.87799 R8 2.12801 0.00001 0.00000 0.00004 0.00004 2.12806 R9 2.12115 0.00001 0.00000 -0.00003 -0.00003 2.12112 R10 2.81690 -0.00009 0.00000 -0.00021 -0.00022 2.81669 R11 2.12814 -0.00001 0.00000 -0.00001 -0.00001 2.12813 R12 2.12139 -0.00013 0.00000 -0.00029 -0.00028 2.12110 R13 2.63185 0.00029 0.00000 0.00043 0.00043 2.63227 R14 2.08311 -0.00001 0.00000 0.00004 0.00004 2.08314 R15 4.09035 0.00002 0.00000 -0.00288 -0.00289 4.08746 R16 2.07990 0.00001 0.00000 0.00000 0.00000 2.07990 R17 4.22678 -0.00005 0.00000 0.00383 0.00383 4.23062 R18 2.81477 -0.00007 0.00000 -0.00049 -0.00049 2.81428 R19 2.66280 -0.00026 0.00000 -0.00019 -0.00019 2.66261 R20 2.30650 -0.00006 0.00000 0.00004 0.00004 2.30655 R21 2.66234 -0.00028 0.00000 -0.00083 -0.00083 2.66152 R22 2.06540 0.00002 0.00000 -0.00006 -0.00006 2.06533 R23 2.81381 -0.00001 0.00000 0.00035 0.00035 2.81415 R24 2.06496 0.00002 0.00000 0.00017 0.00018 2.06514 R25 2.66220 0.00021 0.00000 0.00037 0.00037 2.66257 R26 2.30656 0.00013 0.00000 -0.00007 -0.00007 2.30648 A1 2.06355 -0.00006 0.00000 -0.00011 -0.00011 2.06344 A2 2.10694 0.00003 0.00000 0.00010 0.00011 2.10705 A3 2.10004 0.00003 0.00000 -0.00009 -0.00009 2.09995 A4 2.09393 0.00002 0.00000 -0.00035 -0.00035 2.09358 A5 2.09347 -0.00001 0.00000 0.00023 0.00023 2.09369 A6 1.68824 0.00000 0.00000 -0.00006 -0.00006 1.68817 A7 2.02871 -0.00001 0.00000 0.00043 0.00043 2.02913 A8 1.65516 -0.00004 0.00000 -0.00054 -0.00054 1.65462 A9 1.71131 0.00005 0.00000 -0.00019 -0.00019 1.71112 A10 1.98218 -0.00002 0.00000 -0.00021 -0.00021 1.98197 A11 1.87583 0.00000 0.00000 -0.00019 -0.00019 1.87563 A12 1.92098 0.00001 0.00000 0.00025 0.00025 1.92122 A13 1.90368 0.00003 0.00000 0.00003 0.00004 1.90372 A14 1.91890 -0.00003 0.00000 0.00006 0.00006 1.91896 A15 1.85756 -0.00001 0.00000 0.00007 0.00007 1.85763 A16 1.98185 0.00003 0.00000 0.00020 0.00020 1.98205 A17 1.90362 0.00001 0.00000 0.00004 0.00004 1.90366 A18 1.91910 -0.00003 0.00000 -0.00005 -0.00005 1.91905 A19 1.87495 -0.00002 0.00000 0.00018 0.00018 1.87513 A20 1.92194 0.00000 0.00000 -0.00020 -0.00020 1.92174 A21 1.85766 0.00000 0.00000 -0.00018 -0.00018 1.85748 A22 2.09208 0.00003 0.00000 0.00047 0.00047 2.09255 A23 2.02973 -0.00003 0.00000 -0.00059 -0.00059 2.02914 A24 1.65567 0.00001 0.00000 0.00128 0.00128 1.65695 A25 2.09433 -0.00001 0.00000 -0.00008 -0.00008 2.09425 A26 1.68825 0.00000 0.00000 -0.00055 -0.00054 1.68771 A27 1.71066 0.00000 0.00000 -0.00018 -0.00018 1.71048 A28 2.06319 -0.00003 0.00000 -0.00006 -0.00006 2.06314 A29 2.10009 0.00001 0.00000 -0.00002 -0.00001 2.10008 A30 2.10735 0.00002 0.00000 -0.00003 -0.00003 2.10731 A31 1.73902 0.00004 0.00000 0.00150 0.00149 1.74050 A32 1.90260 0.00007 0.00000 0.00002 0.00002 1.90262 A33 2.35122 0.00012 0.00000 0.00078 0.00078 2.35200 A34 2.02933 -0.00019 0.00000 -0.00080 -0.00080 2.02853 A35 1.74756 -0.00002 0.00000 -0.00280 -0.00279 1.74477 A36 1.87719 0.00004 0.00000 0.00065 0.00064 1.87783 A37 1.54764 -0.00001 0.00000 0.00011 0.00012 1.54776 A38 1.86734 0.00001 0.00000 0.00022 0.00022 1.86756 A39 2.10270 -0.00001 0.00000 0.00059 0.00059 2.10329 A40 2.20125 -0.00001 0.00000 0.00010 0.00011 2.20136 A41 1.87778 0.00004 0.00000 -0.00049 -0.00050 1.87728 A42 1.74228 0.00000 0.00000 0.00239 0.00240 1.74468 A43 1.54618 -0.00002 0.00000 0.00010 0.00010 1.54628 A44 1.86728 0.00007 0.00000 0.00018 0.00018 1.86746 A45 2.20235 -0.00003 0.00000 0.00007 0.00007 2.20241 A46 2.10465 -0.00005 0.00000 -0.00120 -0.00120 2.10345 A47 1.90323 -0.00013 0.00000 -0.00048 -0.00048 1.90275 A48 2.35242 -0.00006 0.00000 -0.00030 -0.00030 2.35212 A49 2.02749 0.00019 0.00000 0.00077 0.00077 2.02827 A50 1.88428 -0.00002 0.00000 0.00004 0.00004 1.88432 A51 1.83041 -0.00001 0.00000 -0.00449 -0.00450 1.82591 D1 0.58689 0.00001 0.00000 0.00054 0.00054 0.58743 D2 -2.95429 0.00000 0.00000 0.00149 0.00149 -2.95280 D3 -1.15068 0.00005 0.00000 0.00129 0.00129 -1.14939 D4 -2.72440 -0.00001 0.00000 -0.00011 -0.00012 -2.72452 D5 0.01760 -0.00002 0.00000 0.00084 0.00084 0.01844 D6 1.82122 0.00003 0.00000 0.00063 0.00064 1.82185 D7 -0.00279 0.00001 0.00000 0.00117 0.00117 -0.00162 D8 2.97051 -0.00001 0.00000 0.00047 0.00047 2.97098 D9 -2.97538 0.00002 0.00000 0.00180 0.00180 -2.97358 D10 -0.00208 0.00000 0.00000 0.00110 0.00110 -0.00098 D11 -0.55417 -0.00005 0.00000 -0.00382 -0.00382 -0.55799 D12 1.55313 -0.00001 0.00000 -0.00404 -0.00404 1.54909 D13 -2.71400 -0.00001 0.00000 -0.00393 -0.00393 -2.71793 D14 2.97270 -0.00004 0.00000 -0.00470 -0.00470 2.96800 D15 -1.20318 -0.00001 0.00000 -0.00492 -0.00492 -1.20810 D16 0.81287 0.00000 0.00000 -0.00481 -0.00481 0.80806 D17 1.20221 -0.00007 0.00000 -0.00428 -0.00429 1.19792 D18 -2.97368 -0.00003 0.00000 -0.00450 -0.00451 -2.97818 D19 -0.95762 -0.00003 0.00000 -0.00440 -0.00440 -0.96202 D20 -0.93757 0.00000 0.00000 -0.00469 -0.00469 -0.94226 D21 1.00992 0.00001 0.00000 -0.00539 -0.00539 1.00454 D22 -3.04495 0.00001 0.00000 -0.00509 -0.00509 -3.05005 D23 -3.04918 -0.00002 0.00000 -0.00422 -0.00422 -3.05340 D24 -1.10169 0.00000 0.00000 -0.00492 -0.00492 -1.10661 D25 1.12662 -0.00001 0.00000 -0.00462 -0.00462 1.12200 D26 1.18518 -0.00001 0.00000 -0.00451 -0.00451 1.18066 D27 3.13267 0.00001 0.00000 -0.00521 -0.00521 3.12746 D28 -0.92221 0.00001 0.00000 -0.00492 -0.00492 -0.92712 D29 -0.01050 0.00001 0.00000 0.00494 0.00494 -0.00556 D30 2.07968 0.00002 0.00000 0.00532 0.00532 2.08500 D31 -2.17263 0.00001 0.00000 0.00509 0.00510 -2.16753 D32 -2.10205 0.00000 0.00000 0.00529 0.00529 -2.09676 D33 -0.01187 0.00000 0.00000 0.00568 0.00568 -0.00619 D34 2.01901 -0.00001 0.00000 0.00545 0.00545 2.02446 D35 2.15046 0.00000 0.00000 0.00515 0.00515 2.15561 D36 -2.04254 0.00001 0.00000 0.00553 0.00553 -2.03701 D37 -0.01167 0.00000 0.00000 0.00531 0.00531 -0.00636 D38 0.56970 0.00002 0.00000 -0.00357 -0.00357 0.56612 D39 -2.95685 0.00001 0.00000 -0.00415 -0.00415 -2.96100 D40 -1.18664 0.00001 0.00000 -0.00380 -0.00380 -1.19044 D41 -1.53671 0.00000 0.00000 -0.00387 -0.00387 -1.54058 D42 1.21993 -0.00001 0.00000 -0.00445 -0.00445 1.21548 D43 2.99014 -0.00001 0.00000 -0.00409 -0.00410 2.98604 D44 2.73028 0.00000 0.00000 -0.00365 -0.00365 2.72663 D45 -0.79627 -0.00001 0.00000 -0.00423 -0.00423 -0.80050 D46 0.97394 0.00000 0.00000 -0.00387 -0.00387 0.97007 D47 1.59761 0.00002 0.00000 0.00630 0.00629 1.60390 D48 -0.59898 0.00000 0.00000 0.00622 0.00622 -0.59276 D49 -2.62605 0.00002 0.00000 0.00621 0.00621 -2.61984 D50 -0.58815 -0.00003 0.00000 0.00033 0.00033 -0.58782 D51 2.72247 -0.00001 0.00000 0.00103 0.00103 2.72350 D52 2.95270 -0.00001 0.00000 0.00104 0.00104 2.95373 D53 -0.01987 0.00001 0.00000 0.00174 0.00174 -0.01814 D54 1.14962 -0.00001 0.00000 0.00161 0.00160 1.15122 D55 -1.82295 0.00001 0.00000 0.00231 0.00231 -1.82065 D56 1.11156 -0.00002 0.00000 -0.00518 -0.00518 1.10637 D57 3.05701 0.00007 0.00000 -0.00416 -0.00416 3.05285 D58 -1.11749 0.00001 0.00000 -0.00519 -0.00519 -1.12268 D59 -0.99826 -0.00006 0.00000 -0.00581 -0.00581 -1.00407 D60 0.94719 0.00003 0.00000 -0.00479 -0.00479 0.94240 D61 3.05588 -0.00002 0.00000 -0.00581 -0.00581 3.05006 D62 -3.12176 -0.00005 0.00000 -0.00556 -0.00556 -3.12732 D63 -1.17631 0.00004 0.00000 -0.00454 -0.00454 -1.18085 D64 0.93238 -0.00002 0.00000 -0.00556 -0.00556 0.92681 D65 -0.33974 0.00000 0.00000 -0.00857 -0.00856 -0.34831 D66 1.95049 0.00004 0.00000 -0.00201 -0.00202 1.94847 D67 -0.00466 -0.00001 0.00000 -0.00167 -0.00167 -0.00633 D68 -2.68399 0.00001 0.00000 -0.00343 -0.00343 -2.68743 D69 -1.20030 0.00001 0.00000 -0.00187 -0.00188 -1.20218 D70 3.12774 -0.00004 0.00000 -0.00153 -0.00153 3.12621 D71 0.44841 -0.00002 0.00000 -0.00329 -0.00329 0.44511 D72 0.00873 0.00001 0.00000 0.00171 0.00171 0.01044 D73 -3.12557 0.00003 0.00000 0.00159 0.00159 -3.12398 D74 -0.00682 0.00004 0.00000 0.00631 0.00631 -0.00052 D75 -1.86560 -0.00001 0.00000 0.00374 0.00373 -1.86187 D76 1.76523 0.00003 0.00000 0.00607 0.00606 1.77129 D77 1.85770 0.00005 0.00000 0.00352 0.00352 1.86122 D78 -0.00109 0.00000 0.00000 0.00095 0.00095 -0.00014 D79 -2.65344 0.00003 0.00000 0.00328 0.00327 -2.65017 D80 -1.77981 0.00003 0.00000 0.00558 0.00558 -1.77423 D81 2.64460 -0.00002 0.00000 0.00301 0.00301 2.64760 D82 -0.00776 0.00002 0.00000 0.00534 0.00533 -0.00243 D83 -1.94716 -0.00005 0.00000 -0.00041 -0.00040 -1.94756 D84 1.20476 -0.00005 0.00000 -0.00002 -0.00002 1.20474 D85 0.00650 0.00001 0.00000 0.00007 0.00006 0.00656 D86 -3.12476 0.00002 0.00000 0.00045 0.00045 -3.12431 D87 2.69181 -0.00002 0.00000 -0.00171 -0.00170 2.69010 D88 -0.43946 -0.00001 0.00000 -0.00132 -0.00132 -0.44078 D89 -1.26410 -0.00005 0.00000 0.00469 0.00469 -1.25941 D90 2.42680 -0.00004 0.00000 0.00690 0.00689 2.43370 D91 -0.00942 -0.00001 0.00000 -0.00112 -0.00111 -0.01053 D92 3.12401 -0.00002 0.00000 -0.00143 -0.00142 3.12258 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.014360 0.001800 NO RMS Displacement 0.003731 0.001200 NO Predicted change in Energy=-2.196778D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570910 1.137521 0.463384 2 6 0 -0.270752 1.140299 -0.036601 3 6 0 0.634017 2.289732 0.249215 4 6 0 -0.094440 3.621314 0.374374 5 6 0 -1.568272 3.514882 0.179026 6 6 0 -2.239230 2.359667 0.573456 7 1 0 0.079974 4.040729 1.404862 8 1 0 0.337914 4.363812 -0.347871 9 1 0 1.165806 2.068775 1.216955 10 1 0 1.428361 2.360540 -0.540656 11 1 0 0.218425 0.189170 -0.303595 12 1 0 -2.113953 0.191883 0.612719 13 1 0 -3.313949 2.386080 0.809410 14 1 0 -2.117599 4.465856 0.083792 15 6 0 -1.790905 0.772670 -2.395089 16 6 0 -0.769720 1.795460 -2.035987 17 6 0 -1.442491 3.027781 -1.924645 18 6 0 -2.879608 2.766991 -2.215090 19 8 0 -3.051757 1.395005 -2.485686 20 8 0 -1.763469 -0.426120 -2.623007 21 8 0 -3.883817 3.458230 -2.273978 22 1 0 0.277535 1.656012 -2.315807 23 1 0 -1.011349 4.016490 -2.100253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392983 0.000000 3 C 2.497031 1.490468 0.000000 4 C 2.890867 2.520996 1.522965 0.000000 5 C 2.394308 2.714535 2.521110 1.490527 0.000000 6 C 1.397286 2.394563 2.892330 2.496299 1.392939 7 H 3.469931 3.257810 2.169902 1.126160 2.120356 8 H 3.835452 3.295209 2.178530 1.122440 2.152173 9 H 2.987426 2.120653 1.126118 2.169917 3.262469 10 H 3.391091 2.151755 1.122449 2.178474 3.290936 11 H 2.165490 1.102373 2.211488 3.512426 3.805991 12 H 1.100649 2.172210 3.476269 3.987009 3.395317 13 H 2.171824 3.395402 3.988676 3.475673 2.172318 14 H 3.394226 3.805873 3.512018 2.211529 1.102352 15 C 2.890049 2.829927 3.895391 4.320034 3.767673 16 C 2.705854 2.162349 2.727074 3.098320 2.915541 17 C 3.048320 2.915522 3.095524 2.730387 2.162989 18 C 3.397364 3.768033 4.318117 3.897737 2.830323 19 O 3.310018 3.714416 4.676019 4.677833 3.714202 20 O 3.465236 3.372146 4.623143 5.305815 4.839523 21 O 4.269470 4.840754 5.304971 4.625986 3.373749 22 H 3.377793 2.400283 2.666086 3.352290 3.617540 23 H 3.895357 3.616575 3.347972 2.668457 2.399351 6 7 8 9 10 6 C 0.000000 7 H 2.982602 0.000000 8 H 3.392213 1.800830 0.000000 9 H 3.477496 2.258970 2.898496 0.000000 10 H 3.833076 2.902796 2.288960 1.800905 0.000000 11 H 3.394163 4.215745 4.176586 2.596636 2.496997 12 H 2.171756 4.500492 4.933495 3.826832 4.310608 13 H 1.100633 3.822453 4.311244 4.509432 4.930805 14 H 2.165778 2.599093 2.495253 4.220284 4.170865 15 C 3.395853 5.349770 4.649653 4.844470 4.040289 16 C 3.047455 4.195552 3.266958 3.795075 2.717884 17 C 2.705860 3.798629 2.727826 4.194348 3.256136 18 C 2.889980 4.846193 4.048307 5.350870 4.639777 19 O 3.308947 5.651900 4.987378 5.652553 4.978641 20 O 4.266654 6.290847 5.703990 5.436033 4.721170 21 O 3.466899 5.439192 4.727894 6.294115 5.694608 22 H 3.895777 4.423719 3.347924 3.666034 2.229781 23 H 3.376607 3.671158 2.238746 4.420120 3.335670 11 12 13 14 15 11 H 0.000000 12 H 2.505918 0.000000 13 H 4.306142 2.508621 0.000000 14 H 4.888468 4.306579 2.506640 0.000000 15 C 2.958417 3.080355 3.897637 4.459956 0.000000 16 C 2.560817 3.375510 3.862411 3.666231 1.489253 17 C 3.666627 3.864117 3.374788 2.560791 2.329858 18 C 4.460581 3.900502 3.079179 2.958320 2.279252 19 O 4.112135 3.453563 3.450889 4.111569 1.408991 20 O 3.112259 3.312807 4.700419 5.602106 1.220572 21 O 5.603352 4.704728 3.313840 3.113506 3.406931 22 H 2.490806 4.054523 4.816507 4.403404 2.250561 23 H 4.403260 4.817009 4.052942 2.489130 3.349180 16 17 18 19 20 16 C 0.000000 17 C 1.408414 0.000000 18 C 2.329716 1.489186 0.000000 19 O 2.360146 2.360183 1.408973 0.000000 20 O 2.503507 3.538385 3.407069 2.234958 0.000000 21 O 3.538226 2.503477 1.220539 2.234735 4.439129 22 H 1.092927 2.234557 3.348428 3.343826 2.931782 23 H 2.235058 1.092825 2.250517 3.344251 4.536049 21 22 23 21 O 0.000000 22 H 4.535041 0.000000 23 H 2.931366 2.698063 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844800 -0.699138 1.435165 2 6 0 1.303331 -1.357165 0.296238 3 6 0 2.401147 -0.760769 -0.516539 4 6 0 2.403362 0.762189 -0.512274 5 6 0 1.302760 1.357369 0.297730 6 6 0 0.843525 0.698147 1.435626 7 1 0 3.376635 1.127535 -0.079264 8 1 0 2.359697 1.148240 -1.565331 9 1 0 3.375949 -1.131401 -0.091645 10 1 0 2.349665 -1.140690 -1.571480 11 1 0 1.153463 -2.444184 0.190620 12 1 0 0.347079 -1.255469 2.243990 13 1 0 0.344042 1.253150 2.244256 14 1 0 1.152269 2.444283 0.192132 15 6 0 -1.466134 -1.139767 -0.243470 16 6 0 -0.277096 -0.703975 -1.027146 17 6 0 -0.277423 0.704439 -1.027119 18 6 0 -1.466756 1.139485 -0.243602 19 8 0 -2.153530 -0.000291 0.219495 20 8 0 -1.947879 -2.219914 0.058193 21 8 0 -1.950140 2.219214 0.056795 22 1 0 0.141804 -1.348249 -1.804270 23 1 0 0.142697 1.349813 -1.802528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579301 0.8584817 0.6511408 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 468.6542631850 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000820 0.000027 -0.000289 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515036491352E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002454 -0.000070588 -0.000021472 2 6 -0.000004727 -0.000032663 0.000049457 3 6 0.000016151 0.000021535 0.000034030 4 6 0.000004561 0.000035218 -0.000063100 5 6 0.000015174 0.000066463 0.000092862 6 6 -0.000023487 0.000023972 0.000040274 7 1 -0.000007687 0.000003229 -0.000005607 8 1 -0.000047729 -0.000048811 -0.000039268 9 1 -0.000004967 0.000001766 -0.000000421 10 1 0.000006560 0.000002466 0.000011013 11 1 0.000019510 0.000003631 0.000003970 12 1 0.000004543 -0.000001022 0.000006918 13 1 0.000002219 0.000001104 0.000013198 14 1 -0.000009741 -0.000003168 0.000009460 15 6 -0.000038535 0.000003859 0.000095877 16 6 -0.000013582 0.000079984 -0.000209227 17 6 0.000010914 -0.000084361 0.000037121 18 6 0.000024975 -0.000039599 -0.000026366 19 8 0.000041988 -0.000034315 -0.000073173 20 8 -0.000010717 0.000026452 -0.000033530 21 8 -0.000064434 0.000056592 0.000027901 22 1 0.000015364 -0.000034403 0.000053486 23 1 0.000061191 0.000022661 -0.000003402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209227 RMS 0.000044875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093635 RMS 0.000018747 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 32 33 34 35 36 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06921 0.00107 0.00302 0.00900 0.01001 Eigenvalues --- 0.01166 0.01303 0.01446 0.01956 0.02345 Eigenvalues --- 0.02528 0.02855 0.03026 0.03419 0.03707 Eigenvalues --- 0.04057 0.04129 0.04398 0.04451 0.04884 Eigenvalues --- 0.05117 0.05541 0.05942 0.06235 0.06805 Eigenvalues --- 0.08483 0.09029 0.09327 0.10154 0.11191 Eigenvalues --- 0.11353 0.12158 0.12922 0.13708 0.15454 Eigenvalues --- 0.16149 0.17505 0.18424 0.19740 0.27479 Eigenvalues --- 0.29393 0.31737 0.34405 0.36463 0.38601 Eigenvalues --- 0.39204 0.39302 0.39880 0.40084 0.40551 Eigenvalues --- 0.40968 0.41299 0.43627 0.44136 0.46656 Eigenvalues --- 0.49273 0.50538 0.52932 0.58273 0.67120 Eigenvalues --- 0.72272 0.83699 1.097591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D88 D87 D76 1 0.53388 0.47840 0.17797 0.16530 -0.14495 D79 D50 D81 D4 D11 1 -0.14443 0.14120 0.13102 -0.12658 0.12331 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01985 -0.10607 0.00008 -0.06921 2 R2 -0.02371 0.08723 -0.00002 0.00107 3 R3 0.00389 0.00280 -0.00003 0.00302 4 R4 0.05575 -0.01817 0.00001 0.00900 5 R5 0.00576 0.00140 -0.00002 0.01001 6 R6 -0.02640 0.53388 -0.00001 0.01166 7 R7 0.07181 0.00259 -0.00001 0.01303 8 R8 0.00891 0.00476 -0.00003 0.01446 9 R9 0.00883 -0.00070 0.00002 0.01956 10 R10 0.02393 -0.02378 0.00002 0.02345 11 R11 0.00890 0.00740 0.00001 0.02528 12 R12 -0.01151 -0.00839 -0.00001 0.02855 13 R13 0.01785 -0.11298 -0.00001 0.03026 14 R14 0.00574 -0.00350 0.00001 0.03419 15 R15 0.06597 0.47840 0.00000 0.03707 16 R16 0.00390 0.00492 0.00000 0.04057 17 R17 0.44607 0.10632 0.00000 0.04129 18 R18 0.03263 0.01188 0.00000 0.04398 19 R19 0.03233 0.00441 -0.00001 0.04451 20 R20 -0.07801 -0.00577 -0.00001 0.04884 21 R21 -0.04059 -0.09539 0.00002 0.05117 22 R22 0.00485 -0.00371 0.00003 0.05541 23 R23 0.01944 -0.00469 -0.00001 0.05942 24 R24 0.01280 -0.02189 -0.00002 0.06235 25 R25 0.01735 0.01361 0.00003 0.06805 26 R26 -0.08738 0.10783 0.00008 0.08483 27 A1 -0.00929 0.01408 0.00001 0.09029 28 A2 0.00088 0.02266 -0.00002 0.09327 29 A3 0.00601 -0.03787 0.00001 0.10154 30 A4 -0.03558 0.03738 0.00001 0.11191 31 A5 -0.00994 0.00433 0.00000 0.11353 32 A6 0.06450 -0.06829 0.00002 0.12158 33 A7 0.00138 0.00402 0.00004 0.12922 34 A8 0.06731 -0.05573 -0.00003 0.13708 35 A9 -0.01872 0.00716 0.00000 0.15454 36 A10 -0.03587 0.00865 0.00000 0.16149 37 A11 0.00746 -0.02600 0.00008 0.17505 38 A12 0.00981 0.01666 0.00000 0.18424 39 A13 0.00684 -0.01870 -0.00002 0.19740 40 A14 0.01674 0.00951 0.00005 0.27479 41 A15 -0.00332 0.00866 -0.00004 0.29393 42 A16 -0.02487 0.01921 -0.00008 0.31737 43 A17 0.00688 -0.02397 -0.00001 0.34405 44 A18 0.03514 0.02028 0.00001 0.36463 45 A19 0.00660 -0.01114 0.00000 0.38601 46 A20 -0.01856 0.01155 0.00000 0.39204 47 A21 -0.00450 -0.01988 -0.00002 0.39302 48 A22 -0.03049 0.03754 0.00000 0.39880 49 A23 -0.00872 -0.00911 0.00002 0.40084 50 A24 0.07252 -0.03718 0.00003 0.40551 51 A25 -0.00670 0.02920 0.00002 0.40968 52 A26 0.06024 -0.03522 -0.00001 0.41299 53 A27 -0.01525 -0.07662 -0.00003 0.43627 54 A28 -0.01108 0.01787 -0.00001 0.44136 55 A29 0.00653 -0.04019 0.00002 0.46656 56 A30 0.00280 0.02589 0.00003 0.49273 57 A31 -0.00667 0.04021 -0.00005 0.50538 58 A32 -0.04247 -0.01621 -0.00001 0.52932 59 A33 0.04029 -0.00348 0.00004 0.58273 60 A34 0.00224 0.02016 0.00005 0.67120 61 A35 0.10066 -0.01350 0.00003 0.72272 62 A36 0.02748 0.01731 0.00009 0.83699 63 A37 0.04033 -0.08853 -0.00003 1.09759 64 A38 0.02140 0.02032 0.000001000.00000 65 A39 -0.09454 0.02542 0.000001000.00000 66 A40 -0.01306 0.00006 0.000001000.00000 67 A41 -0.03375 -0.05646 0.000001000.00000 68 A42 0.13274 -0.02767 0.000001000.00000 69 A43 0.10250 -0.08280 0.000001000.00000 70 A44 0.02187 0.01353 0.000001000.00000 71 A45 -0.05020 0.06728 0.000001000.00000 72 A46 -0.07402 0.00358 0.000001000.00000 73 A47 -0.03285 -0.00707 0.000001000.00000 74 A48 0.03001 -0.00299 0.000001000.00000 75 A49 0.00276 0.00996 0.000001000.00000 76 A50 0.03251 -0.01071 0.000001000.00000 77 A51 -0.07679 0.05400 0.000001000.00000 78 D1 0.14559 -0.11535 0.000001000.00000 79 D2 0.01996 0.01604 0.000001000.00000 80 D3 0.03527 -0.01674 0.000001000.00000 81 D4 0.13023 -0.12658 0.000001000.00000 82 D5 0.00461 0.00481 0.000001000.00000 83 D6 0.01992 -0.02797 0.000001000.00000 84 D7 -0.00521 -0.01810 0.000001000.00000 85 D8 -0.01654 0.00814 0.000001000.00000 86 D9 0.01058 -0.01302 0.000001000.00000 87 D10 -0.00074 0.01323 0.000001000.00000 88 D11 -0.12731 0.12331 0.000001000.00000 89 D12 -0.13595 0.08715 0.000001000.00000 90 D13 -0.13061 0.09170 0.000001000.00000 91 D14 -0.00406 -0.00309 0.000001000.00000 92 D15 -0.01270 -0.03925 0.000001000.00000 93 D16 -0.00736 -0.03470 0.000001000.00000 94 D17 -0.01818 0.01707 0.000001000.00000 95 D18 -0.02682 -0.01909 0.000001000.00000 96 D19 -0.02148 -0.01454 0.000001000.00000 97 D20 -0.09319 0.00425 0.000001000.00000 98 D21 -0.01983 0.02640 0.000001000.00000 99 D22 -0.01245 -0.00369 0.000001000.00000 100 D23 -0.08039 -0.01192 0.000001000.00000 101 D24 -0.00704 0.01023 0.000001000.00000 102 D25 0.00034 -0.01986 0.000001000.00000 103 D26 -0.09230 -0.00594 0.000001000.00000 104 D27 -0.01895 0.01621 0.000001000.00000 105 D28 -0.01157 -0.01388 0.000001000.00000 106 D29 -0.00601 -0.00619 0.000001000.00000 107 D30 -0.00894 -0.02467 0.000001000.00000 108 D31 0.00948 -0.05096 0.000001000.00000 109 D32 0.00299 0.03431 0.000001000.00000 110 D33 0.00006 0.01583 0.000001000.00000 111 D34 0.01848 -0.01046 0.000001000.00000 112 D35 -0.00643 0.02928 0.000001000.00000 113 D36 -0.00936 0.01080 0.000001000.00000 114 D37 0.00906 -0.01549 0.000001000.00000 115 D38 0.13716 -0.12237 0.000001000.00000 116 D39 0.01017 0.04156 0.000001000.00000 117 D40 0.02906 -0.06617 0.000001000.00000 118 D41 0.13947 -0.09650 0.000001000.00000 119 D42 0.01247 0.06743 0.000001000.00000 120 D43 0.03137 -0.04030 0.000001000.00000 121 D44 0.15084 -0.07277 0.000001000.00000 122 D45 0.02385 0.09116 0.000001000.00000 123 D46 0.04274 -0.01656 0.000001000.00000 124 D47 -0.07349 0.00633 0.000001000.00000 125 D48 -0.05350 -0.04099 0.000001000.00000 126 D49 -0.04936 -0.02273 0.000001000.00000 127 D50 -0.14444 0.14120 0.000001000.00000 128 D51 -0.13344 0.12151 0.000001000.00000 129 D52 -0.01198 -0.02054 0.000001000.00000 130 D53 -0.00098 -0.04023 0.000001000.00000 131 D54 -0.02961 0.08446 0.000001000.00000 132 D55 -0.01861 0.06477 0.000001000.00000 133 D56 0.00456 0.02701 0.000001000.00000 134 D57 0.07227 0.01279 0.000001000.00000 135 D58 0.02645 -0.00138 0.000001000.00000 136 D59 0.01172 0.00171 0.000001000.00000 137 D60 0.07943 -0.01251 0.000001000.00000 138 D61 0.03361 -0.02669 0.000001000.00000 139 D62 0.00777 -0.00291 0.000001000.00000 140 D63 0.07548 -0.01714 0.000001000.00000 141 D64 0.02966 -0.03131 0.000001000.00000 142 D65 0.16633 -0.06114 0.000001000.00000 143 D66 0.10701 -0.01099 0.000001000.00000 144 D67 0.02997 -0.03084 0.000001000.00000 145 D68 0.19458 -0.11814 0.000001000.00000 146 D69 0.11548 0.05772 0.000001000.00000 147 D70 0.03844 0.03787 0.000001000.00000 148 D71 0.20305 -0.04942 0.000001000.00000 149 D72 -0.04042 0.01997 0.000001000.00000 150 D73 -0.04740 -0.03432 0.000001000.00000 151 D74 0.00332 -0.02113 0.000001000.00000 152 D75 -0.14161 0.02772 0.000001000.00000 153 D76 0.08816 -0.14495 0.000001000.00000 154 D77 0.13727 -0.02060 0.000001000.00000 155 D78 -0.00766 0.02825 0.000001000.00000 156 D79 0.22211 -0.14443 0.000001000.00000 157 D80 -0.06622 0.08217 0.000001000.00000 158 D81 -0.21116 0.13102 0.000001000.00000 159 D82 0.01861 -0.04165 0.000001000.00000 160 D83 -0.04012 0.05154 0.000001000.00000 161 D84 -0.02978 0.06420 0.000001000.00000 162 D85 -0.01696 -0.01693 0.000001000.00000 163 D86 -0.00662 -0.00427 0.000001000.00000 164 D87 -0.22514 0.16530 0.000001000.00000 165 D88 -0.21480 0.17797 0.000001000.00000 166 D89 -0.14628 0.10613 0.000001000.00000 167 D90 0.08677 -0.09353 0.000001000.00000 168 D91 0.03558 -0.00238 0.000001000.00000 169 D92 0.02764 -0.01247 0.000001000.00000 RFO step: Lambda0=8.414708056D-08 Lambda=-1.04926795D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126653 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63236 0.00001 0.00000 0.00017 0.00017 2.63253 R2 2.64049 0.00006 0.00000 0.00000 0.00000 2.64048 R3 2.07993 0.00000 0.00000 -0.00001 -0.00001 2.07991 R4 2.81658 0.00003 0.00000 0.00006 0.00006 2.81664 R5 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 R6 4.08625 0.00009 0.00000 -0.00104 -0.00104 4.08520 R7 2.87799 0.00000 0.00000 0.00001 0.00001 2.87800 R8 2.12806 0.00000 0.00000 0.00002 0.00002 2.12808 R9 2.12112 0.00000 0.00000 -0.00004 -0.00004 2.12108 R10 2.81669 -0.00001 0.00000 -0.00004 -0.00004 2.81664 R11 2.12813 -0.00001 0.00000 -0.00005 -0.00005 2.12809 R12 2.12110 -0.00003 0.00000 0.00001 0.00001 2.12111 R13 2.63227 0.00003 0.00000 -0.00003 -0.00003 2.63224 R14 2.08314 0.00000 0.00000 0.00000 0.00000 2.08315 R15 4.08746 0.00009 0.00000 0.00074 0.00074 4.08820 R16 2.07990 0.00000 0.00000 0.00001 0.00001 2.07991 R17 4.23062 -0.00006 0.00000 -0.00664 -0.00664 4.22398 R18 2.81428 0.00001 0.00000 0.00006 0.00006 2.81434 R19 2.66261 -0.00003 0.00000 -0.00018 -0.00018 2.66243 R20 2.30655 -0.00002 0.00000 0.00001 0.00001 2.30656 R21 2.66152 -0.00002 0.00000 -0.00007 -0.00007 2.66145 R22 2.06533 0.00001 0.00000 0.00004 0.00004 2.06537 R23 2.81415 0.00003 0.00000 -0.00009 -0.00009 2.81407 R24 2.06514 0.00003 0.00000 0.00005 0.00005 2.06519 R25 2.66257 0.00001 0.00000 0.00016 0.00016 2.66273 R26 2.30648 0.00008 0.00000 0.00000 0.00000 2.30648 A1 2.06344 -0.00001 0.00000 -0.00013 -0.00013 2.06331 A2 2.10705 0.00000 0.00000 0.00006 0.00006 2.10711 A3 2.09995 0.00001 0.00000 0.00009 0.00009 2.10003 A4 2.09358 0.00000 0.00000 -0.00045 -0.00045 2.09313 A5 2.09369 0.00000 0.00000 0.00007 0.00007 2.09376 A6 1.68817 0.00002 0.00000 0.00006 0.00006 1.68824 A7 2.02913 0.00000 0.00000 0.00005 0.00005 2.02919 A8 1.65462 -0.00002 0.00000 0.00087 0.00087 1.65549 A9 1.71112 0.00000 0.00000 -0.00008 -0.00008 1.71105 A10 1.98197 0.00000 0.00000 0.00003 0.00003 1.98200 A11 1.87563 0.00000 0.00000 -0.00022 -0.00022 1.87542 A12 1.92122 0.00000 0.00000 0.00012 0.00012 1.92134 A13 1.90372 0.00000 0.00000 -0.00001 -0.00001 1.90371 A14 1.91896 0.00000 0.00000 -0.00001 -0.00001 1.91895 A15 1.85763 0.00000 0.00000 0.00009 0.00009 1.85772 A16 1.98205 0.00002 0.00000 0.00001 0.00000 1.98205 A17 1.90366 0.00000 0.00000 0.00010 0.00010 1.90375 A18 1.91905 -0.00001 0.00000 -0.00009 -0.00009 1.91895 A19 1.87513 -0.00002 0.00000 0.00031 0.00031 1.87544 A20 1.92174 0.00001 0.00000 -0.00030 -0.00030 1.92143 A21 1.85748 0.00001 0.00000 0.00000 0.00000 1.85748 A22 2.09255 0.00000 0.00000 0.00045 0.00045 2.09299 A23 2.02914 0.00000 0.00000 -0.00003 -0.00003 2.02911 A24 1.65695 -0.00003 0.00000 -0.00088 -0.00088 1.65607 A25 2.09425 0.00000 0.00000 -0.00008 -0.00008 2.09418 A26 1.68771 0.00002 0.00000 -0.00017 -0.00016 1.68754 A27 1.71048 0.00001 0.00000 0.00016 0.00016 1.71064 A28 2.06314 -0.00001 0.00000 0.00014 0.00014 2.06328 A29 2.10008 0.00000 0.00000 -0.00005 -0.00005 2.10003 A30 2.10731 0.00001 0.00000 -0.00009 -0.00008 2.10723 A31 1.74050 0.00003 0.00000 0.00216 0.00216 1.74266 A32 1.90262 0.00002 0.00000 0.00009 0.00009 1.90271 A33 2.35200 0.00001 0.00000 -0.00001 -0.00001 2.35200 A34 2.02853 -0.00003 0.00000 -0.00008 -0.00008 2.02844 A35 1.74477 0.00002 0.00000 0.00010 0.00010 1.74487 A36 1.87783 -0.00001 0.00000 0.00030 0.00030 1.87813 A37 1.54776 -0.00002 0.00000 0.00019 0.00019 1.54795 A38 1.86756 -0.00001 0.00000 -0.00015 -0.00015 1.86741 A39 2.10329 0.00000 0.00000 -0.00007 -0.00007 2.10322 A40 2.20136 0.00002 0.00000 -0.00007 -0.00007 2.20129 A41 1.87728 0.00001 0.00000 -0.00024 -0.00024 1.87704 A42 1.74468 0.00002 0.00000 0.00032 0.00032 1.74500 A43 1.54628 -0.00001 0.00000 -0.00039 -0.00039 1.54589 A44 1.86746 0.00000 0.00000 0.00018 0.00019 1.86765 A45 2.20241 -0.00001 0.00000 -0.00008 -0.00008 2.20233 A46 2.10345 0.00000 0.00000 0.00008 0.00008 2.10353 A47 1.90275 -0.00001 0.00000 -0.00014 -0.00014 1.90261 A48 2.35212 -0.00002 0.00000 -0.00003 -0.00003 2.35209 A49 2.02827 0.00002 0.00000 0.00017 0.00017 2.02844 A50 1.88432 -0.00001 0.00000 0.00002 0.00002 1.88434 A51 1.82591 0.00000 0.00000 0.00004 0.00003 1.82594 D1 0.58743 -0.00001 0.00000 0.00052 0.00052 0.58794 D2 -2.95280 -0.00002 0.00000 -0.00042 -0.00042 -2.95322 D3 -1.14939 0.00000 0.00000 -0.00045 -0.00045 -1.14983 D4 -2.72452 0.00000 0.00000 0.00061 0.00061 -2.72391 D5 0.01844 -0.00001 0.00000 -0.00033 -0.00033 0.01811 D6 1.82185 0.00001 0.00000 -0.00036 -0.00036 1.82150 D7 -0.00162 0.00001 0.00000 0.00056 0.00056 -0.00106 D8 2.97098 0.00001 0.00000 0.00058 0.00058 2.97156 D9 -2.97358 0.00000 0.00000 0.00048 0.00048 -2.97310 D10 -0.00098 0.00000 0.00000 0.00049 0.00049 -0.00049 D11 -0.55799 -0.00002 0.00000 -0.00290 -0.00290 -0.56089 D12 1.54909 -0.00001 0.00000 -0.00305 -0.00305 1.54604 D13 -2.71793 -0.00001 0.00000 -0.00300 -0.00300 -2.72093 D14 2.96800 -0.00001 0.00000 -0.00201 -0.00201 2.96599 D15 -1.20810 0.00000 0.00000 -0.00216 -0.00216 -1.21026 D16 0.80806 0.00000 0.00000 -0.00211 -0.00211 0.80595 D17 1.19792 0.00000 0.00000 -0.00239 -0.00239 1.19553 D18 -2.97818 0.00001 0.00000 -0.00254 -0.00254 -2.98072 D19 -0.96202 0.00001 0.00000 -0.00249 -0.00249 -0.96451 D20 -0.94226 0.00001 0.00000 -0.00035 -0.00035 -0.94261 D21 1.00454 0.00000 0.00000 -0.00038 -0.00038 1.00415 D22 -3.05005 0.00001 0.00000 -0.00032 -0.00032 -3.05037 D23 -3.05340 0.00001 0.00000 -0.00006 -0.00006 -3.05347 D24 -1.10661 0.00000 0.00000 -0.00009 -0.00009 -1.10670 D25 1.12200 0.00001 0.00000 -0.00003 -0.00003 1.12196 D26 1.18066 0.00001 0.00000 -0.00028 -0.00028 1.18038 D27 3.12746 0.00000 0.00000 -0.00031 -0.00031 3.12715 D28 -0.92712 0.00001 0.00000 -0.00025 -0.00025 -0.92738 D29 -0.00556 0.00002 0.00000 0.00386 0.00386 -0.00170 D30 2.08500 0.00000 0.00000 0.00433 0.00433 2.08933 D31 -2.16753 0.00000 0.00000 0.00433 0.00433 -2.16320 D32 -2.09676 0.00001 0.00000 0.00413 0.00413 -2.09263 D33 -0.00619 0.00000 0.00000 0.00459 0.00459 -0.00160 D34 2.02446 0.00000 0.00000 0.00459 0.00459 2.02905 D35 2.15561 0.00002 0.00000 0.00403 0.00403 2.15964 D36 -2.03701 0.00000 0.00000 0.00450 0.00450 -2.03251 D37 -0.00636 0.00000 0.00000 0.00450 0.00450 -0.00186 D38 0.56612 -0.00001 0.00000 -0.00295 -0.00295 0.56317 D39 -2.96100 -0.00001 0.00000 -0.00203 -0.00203 -2.96304 D40 -1.19044 -0.00001 0.00000 -0.00232 -0.00232 -1.19276 D41 -1.54058 0.00000 0.00000 -0.00330 -0.00330 -1.54388 D42 1.21548 0.00000 0.00000 -0.00238 -0.00237 1.21310 D43 2.98604 -0.00001 0.00000 -0.00266 -0.00266 2.98338 D44 2.72663 0.00000 0.00000 -0.00331 -0.00331 2.72332 D45 -0.80050 0.00000 0.00000 -0.00239 -0.00238 -0.80288 D46 0.97007 -0.00001 0.00000 -0.00267 -0.00267 0.96740 D47 1.60390 0.00001 0.00000 0.00150 0.00150 1.60540 D48 -0.59276 -0.00001 0.00000 0.00177 0.00177 -0.59098 D49 -2.61984 0.00000 0.00000 0.00156 0.00156 -2.61827 D50 -0.58782 -0.00001 0.00000 0.00057 0.00057 -0.58724 D51 2.72350 0.00000 0.00000 0.00055 0.00055 2.72405 D52 2.95373 0.00000 0.00000 -0.00040 -0.00040 2.95333 D53 -0.01814 0.00000 0.00000 -0.00042 -0.00042 -0.01855 D54 1.15122 -0.00002 0.00000 -0.00046 -0.00046 1.15076 D55 -1.82065 -0.00002 0.00000 -0.00048 -0.00048 -1.82113 D56 1.10637 0.00000 0.00000 -0.00013 -0.00013 1.10624 D57 3.05285 0.00002 0.00000 0.00013 0.00013 3.05297 D58 -1.12268 0.00001 0.00000 0.00016 0.00016 -1.12252 D59 -1.00407 0.00000 0.00000 -0.00039 -0.00039 -1.00446 D60 0.94240 0.00002 0.00000 -0.00014 -0.00013 0.94227 D61 3.05006 0.00001 0.00000 -0.00011 -0.00010 3.04996 D62 -3.12732 0.00000 0.00000 -0.00031 -0.00031 -3.12763 D63 -1.18085 0.00001 0.00000 -0.00005 -0.00005 -1.18090 D64 0.92681 0.00001 0.00000 -0.00002 -0.00002 0.92679 D65 -0.34831 -0.00001 0.00000 -0.00250 -0.00250 -0.35080 D66 1.94847 0.00001 0.00000 0.00036 0.00036 1.94883 D67 -0.00633 0.00002 0.00000 0.00003 0.00003 -0.00630 D68 -2.68743 0.00000 0.00000 0.00062 0.00062 -2.68680 D69 -1.20218 -0.00002 0.00000 0.00047 0.00047 -1.20171 D70 3.12621 -0.00001 0.00000 0.00014 0.00014 3.12635 D71 0.44511 -0.00003 0.00000 0.00073 0.00073 0.44585 D72 0.01044 -0.00002 0.00000 -0.00046 -0.00046 0.00998 D73 -3.12398 0.00000 0.00000 -0.00055 -0.00055 -3.12453 D74 -0.00052 0.00000 0.00000 0.00055 0.00055 0.00004 D75 -1.86187 -0.00002 0.00000 0.00021 0.00021 -1.86166 D76 1.77129 0.00000 0.00000 -0.00020 -0.00020 1.77109 D77 1.86122 0.00002 0.00000 0.00072 0.00072 1.86194 D78 -0.00014 -0.00001 0.00000 0.00038 0.00038 0.00024 D79 -2.65017 0.00001 0.00000 -0.00003 -0.00003 -2.65020 D80 -1.77423 0.00003 0.00000 0.00009 0.00009 -1.77414 D81 2.64760 0.00000 0.00000 -0.00025 -0.00025 2.64735 D82 -0.00243 0.00002 0.00000 -0.00066 -0.00066 -0.00309 D83 -1.94756 -0.00003 0.00000 -0.00061 -0.00061 -1.94817 D84 1.20474 -0.00002 0.00000 -0.00097 -0.00097 1.20377 D85 0.00656 -0.00001 0.00000 -0.00068 -0.00068 0.00588 D86 -3.12431 0.00000 0.00000 -0.00105 -0.00104 -3.12536 D87 2.69010 -0.00003 0.00000 -0.00036 -0.00036 2.68975 D88 -0.44078 -0.00002 0.00000 -0.00072 -0.00072 -0.44150 D89 -1.25941 -0.00001 0.00000 0.00185 0.00185 -1.25756 D90 2.43370 0.00001 0.00000 0.00137 0.00137 2.43507 D91 -0.01053 0.00002 0.00000 0.00070 0.00070 -0.00983 D92 3.12258 0.00001 0.00000 0.00099 0.00099 3.12357 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006828 0.001800 NO RMS Displacement 0.001266 0.001200 NO Predicted change in Energy=-4.825487D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571014 1.137296 0.462961 2 6 0 -0.270819 1.140247 -0.037183 3 6 0 0.633894 2.289350 0.250310 4 6 0 -0.094126 3.621384 0.373243 5 6 0 -1.568162 3.514869 0.179663 6 6 0 -2.238989 2.359546 0.573938 7 1 0 0.081791 4.043377 1.402396 8 1 0 0.337399 4.361951 -0.351484 9 1 0 1.163064 2.068353 1.219489 10 1 0 1.430225 2.359479 -0.537590 11 1 0 0.218391 0.189250 -0.304581 12 1 0 -2.114201 0.191663 0.611749 13 1 0 -3.313569 2.386046 0.810542 14 1 0 -2.117602 4.465824 0.084867 15 6 0 -1.790599 0.772946 -2.395550 16 6 0 -0.769725 1.795877 -2.035833 17 6 0 -1.442950 3.027906 -1.924476 18 6 0 -2.879969 2.766858 -2.214943 19 8 0 -3.051506 1.394899 -2.486504 20 8 0 -1.762849 -0.425812 -2.623631 21 8 0 -3.884445 3.457782 -2.272904 22 1 0 0.277562 1.656898 -2.315841 23 1 0 -1.011990 4.016789 -2.099705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393075 0.000000 3 C 2.496811 1.490502 0.000000 4 C 2.891357 2.521054 1.522971 0.000000 5 C 2.394394 2.714581 2.521099 1.490504 0.000000 6 C 1.397284 2.394546 2.891906 2.496588 1.392922 7 H 3.472695 3.259584 2.169961 1.126135 2.120553 8 H 3.834548 3.293644 2.178472 1.122445 2.151936 9 H 2.985696 2.120525 1.126129 2.169922 3.260865 10 H 3.391499 2.151856 1.122429 2.178455 3.292370 11 H 2.165613 1.102372 2.211553 3.512358 3.806048 12 H 1.100641 2.172321 3.476054 3.987553 3.395373 13 H 2.171794 3.395435 3.988192 3.475932 2.172256 14 H 3.394233 3.805912 3.512142 2.211491 1.102355 15 C 2.889992 2.829583 3.895924 4.319472 3.768202 16 C 2.705507 2.161796 2.727657 3.097186 2.915623 17 C 3.048059 2.915309 3.096521 2.729663 2.163380 18 C 3.397058 3.767779 4.318879 3.897415 2.830988 19 O 3.310220 3.714329 4.676790 4.677765 3.715243 20 O 3.465134 3.371707 4.623421 5.305251 4.839972 21 O 4.268674 4.840218 5.305397 4.625514 3.373946 22 H 3.377715 2.399986 2.666852 3.350900 3.617498 23 H 3.895028 3.616328 3.348963 2.667264 2.399327 6 7 8 9 10 6 C 0.000000 7 H 2.984569 0.000000 8 H 3.391726 1.800812 0.000000 9 H 3.474981 2.259054 2.900046 0.000000 10 H 3.833878 2.901264 2.288842 1.800960 0.000000 11 H 3.394215 4.217431 4.174661 2.597349 2.496544 12 H 2.171801 4.503688 4.932490 3.825151 4.310842 13 H 1.100639 3.824331 4.310925 4.506485 4.931708 14 H 2.165718 2.598399 2.495640 4.218768 4.172675 15 C 3.396500 5.350324 4.646239 4.844658 4.042624 16 C 3.047518 4.194968 3.263049 3.795660 2.720691 17 C 2.706004 3.797907 2.724632 4.194826 3.259659 18 C 2.890434 4.846304 4.045770 5.350639 4.642977 19 O 3.310141 5.652923 4.984615 5.652479 4.981424 20 O 4.267244 6.291681 5.700558 5.436119 4.722831 21 O 3.466721 5.438914 4.725817 6.293224 5.697657 22 H 3.895839 4.422544 3.343589 3.667692 2.232583 23 H 3.376440 3.669030 2.235233 4.420895 3.339355 11 12 13 14 15 11 H 0.000000 12 H 2.506122 0.000000 13 H 4.306292 2.508649 0.000000 14 H 4.888519 4.306515 2.506476 0.000000 15 C 2.957853 3.080009 3.898790 4.460577 0.000000 16 C 2.560246 3.375027 3.862809 3.666436 1.489284 17 C 3.666345 3.863585 3.375134 2.561293 2.329725 18 C 4.460199 3.899771 3.080030 2.959191 2.279261 19 O 4.111764 3.453330 3.452761 4.112749 1.408895 20 O 3.111528 3.312462 4.701577 5.602670 1.220578 21 O 5.602755 4.703459 3.313934 3.113995 3.406990 22 H 2.490514 4.054408 4.816861 4.403439 2.250558 23 H 4.402995 4.816476 4.052916 2.489250 3.349071 16 17 18 19 20 16 C 0.000000 17 C 1.408377 0.000000 18 C 2.329809 1.489141 0.000000 19 O 2.360172 2.360094 1.409057 0.000000 20 O 2.503539 3.538266 3.407069 2.234822 0.000000 21 O 3.538306 2.503417 1.220537 2.234928 4.439199 22 H 1.092946 2.234500 3.348461 3.343720 2.931841 23 H 2.234999 1.092850 2.250545 3.344181 4.535966 21 22 23 21 O 0.000000 22 H 4.535122 0.000000 23 H 2.931464 2.697915 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844405 -0.698791 1.435273 2 6 0 1.302830 -1.357136 0.296376 3 6 0 2.401727 -0.761211 -0.515348 4 6 0 2.402786 0.761759 -0.513622 5 6 0 1.303362 1.357445 0.297566 6 6 0 0.844082 0.698493 1.435581 7 1 0 3.376786 1.128661 -0.083636 8 1 0 2.356239 1.145927 -1.567249 9 1 0 3.375910 -1.130389 -0.087747 10 1 0 2.352685 -1.142911 -1.569742 11 1 0 1.152685 -2.444121 0.190820 12 1 0 0.346206 -1.254771 2.244034 13 1 0 0.345230 1.253877 2.244347 14 1 0 1.153147 2.444397 0.191945 15 6 0 -1.466231 -1.139723 -0.243594 16 6 0 -0.276917 -0.703944 -1.026917 17 6 0 -0.277550 0.704433 -1.027011 18 6 0 -1.466866 1.139538 -0.243588 19 8 0 -2.153970 -0.000385 0.218912 20 8 0 -1.947916 -2.219874 0.058174 21 8 0 -1.949786 2.219324 0.057346 22 1 0 0.141948 -1.348143 -1.804149 23 1 0 0.142774 1.349772 -1.802374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579320 0.8584578 0.6511161 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 468.6518665656 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000083 -0.000006 0.000030 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) = -0.515042524850E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-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 0.000043351 -0.000042450 -0.000034489 2 6 -0.000049478 -0.000020876 0.000081944 3 6 0.000005819 0.000008912 0.000019567 4 6 0.000008278 0.000020616 -0.000056521 5 6 0.000005409 0.000040706 0.000053302 6 6 -0.000021868 0.000006390 0.000050082 7 1 -0.000014598 -0.000007345 0.000001167 8 1 -0.000022021 -0.000024937 -0.000022368 9 1 0.000003410 0.000004391 -0.000006396 10 1 -0.000004355 -0.000001036 -0.000001651 11 1 0.000014273 0.000003812 0.000004943 12 1 0.000005180 0.000001152 0.000007309 13 1 0.000001872 0.000001839 0.000011255 14 1 -0.000006384 -0.000001935 0.000012434 15 6 -0.000008047 -0.000050110 0.000095072 16 6 0.000009990 0.000035361 -0.000227502 17 6 0.000017144 0.000022484 0.000075806 18 6 0.000043832 -0.000076727 -0.000018802 19 8 -0.000035648 0.000059577 -0.000050492 20 8 0.000007196 0.000017096 -0.000038966 21 8 -0.000056392 0.000019405 0.000003612 22 1 0.000017747 -0.000027872 0.000065228 23 1 0.000035289 0.000011548 -0.000024535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227502 RMS 0.000043137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081314 RMS 0.000016491 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 32 33 34 35 36 37 38 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06904 0.00099 0.00343 0.00893 0.00957 Eigenvalues --- 0.01171 0.01282 0.01362 0.01928 0.02327 Eigenvalues --- 0.02520 0.02852 0.03023 0.03416 0.03704 Eigenvalues --- 0.04056 0.04126 0.04396 0.04448 0.04876 Eigenvalues --- 0.05109 0.05530 0.05941 0.06232 0.06802 Eigenvalues --- 0.08424 0.09029 0.09318 0.10152 0.11190 Eigenvalues --- 0.11353 0.12171 0.12886 0.13671 0.15459 Eigenvalues --- 0.16149 0.17435 0.18434 0.19728 0.27430 Eigenvalues --- 0.29392 0.31760 0.34404 0.36456 0.38602 Eigenvalues --- 0.39204 0.39302 0.39880 0.40083 0.40546 Eigenvalues --- 0.40968 0.41299 0.43630 0.44137 0.46660 Eigenvalues --- 0.49268 0.50518 0.52935 0.58267 0.67116 Eigenvalues --- 0.72256 0.83679 1.097821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D88 D87 D76 1 0.52961 0.48609 0.16706 0.16011 -0.15208 D79 D50 D81 D38 D4 1 -0.14438 0.14421 0.12974 -0.12879 -0.12595 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01983 -0.10616 0.00006 -0.06904 2 R2 -0.02368 0.08754 -0.00001 0.00099 3 R3 0.00390 0.00278 -0.00001 0.00343 4 R4 0.05573 -0.01814 -0.00001 0.00893 5 R5 0.00578 0.00136 0.00002 0.00957 6 R6 -0.02626 0.52961 -0.00001 0.01171 7 R7 0.07178 0.00282 -0.00001 0.01282 8 R8 0.00894 0.00490 -0.00002 0.01362 9 R9 0.00885 -0.00088 0.00002 0.01928 10 R10 0.02397 -0.02399 0.00001 0.02327 11 R11 0.00893 0.00735 0.00001 0.02520 12 R12 -0.01158 -0.00808 -0.00001 0.02852 13 R13 0.01785 -0.11357 -0.00001 0.03023 14 R14 0.00576 -0.00361 0.00000 0.03416 15 R15 0.06637 0.48609 0.00000 0.03704 16 R16 0.00391 0.00498 0.00000 0.04056 17 R17 0.44606 0.08292 -0.00001 0.04126 18 R18 0.03268 0.01210 0.00000 0.04396 19 R19 0.03229 0.00419 -0.00001 0.04448 20 R20 -0.07807 -0.00582 -0.00002 0.04876 21 R21 -0.04056 -0.09599 0.00002 0.05109 22 R22 0.00486 -0.00337 0.00003 0.05530 23 R23 0.01947 -0.00534 0.00000 0.05941 24 R24 0.01286 -0.02229 -0.00002 0.06232 25 R25 0.01735 0.01419 0.00002 0.06802 26 R26 -0.08745 0.10774 0.00004 0.08424 27 A1 -0.00932 0.01370 0.00001 0.09029 28 A2 0.00089 0.02293 0.00000 0.09318 29 A3 0.00602 -0.03796 0.00001 0.10152 30 A4 -0.03569 0.03659 0.00000 0.11190 31 A5 -0.00993 0.00438 0.00001 0.11353 32 A6 0.06455 -0.06817 0.00000 0.12171 33 A7 0.00134 0.00497 0.00002 0.12886 34 A8 0.06746 -0.05266 -0.00004 0.13671 35 A9 -0.01880 0.00372 -0.00003 0.15459 36 A10 -0.03591 0.00886 0.00001 0.16149 37 A11 0.00742 -0.02711 0.00006 0.17435 38 A12 0.00988 0.01733 0.00003 0.18434 39 A13 0.00686 -0.01939 -0.00002 0.19728 40 A14 0.01674 0.00991 0.00010 0.27430 41 A15 -0.00332 0.00911 -0.00004 0.29392 42 A16 -0.02482 0.01905 0.00000 0.31760 43 A17 0.00690 -0.02404 0.00000 0.34404 44 A18 0.03504 0.02082 0.00003 0.36456 45 A19 0.00658 -0.01013 0.00002 0.38602 46 A20 -0.01852 0.01065 0.00000 0.39204 47 A21 -0.00448 -0.02029 -0.00003 0.39302 48 A22 -0.03039 0.03874 0.00001 0.39880 49 A23 -0.00870 -0.00864 0.00002 0.40083 50 A24 0.07249 -0.04135 0.00003 0.40546 51 A25 -0.00668 0.02962 0.00002 0.40968 52 A26 0.06024 -0.03522 -0.00001 0.41299 53 A27 -0.01534 -0.07828 -0.00001 0.43630 54 A28 -0.01107 0.01837 -0.00001 0.44137 55 A29 0.00652 -0.04059 0.00005 0.46660 56 A30 0.00280 0.02577 0.00001 0.49268 57 A31 -0.00637 0.04606 -0.00004 0.50518 58 A32 -0.04241 -0.01639 -0.00002 0.52935 59 A33 0.04029 -0.00317 0.00001 0.58267 60 A34 0.00218 0.02004 0.00001 0.67116 61 A35 0.10057 -0.00743 0.00006 0.72256 62 A36 0.02753 0.01822 0.00005 0.83679 63 A37 0.04039 -0.08939 0.00000 1.09782 64 A38 0.02132 0.02017 0.000001000.00000 65 A39 -0.09453 0.02518 0.000001000.00000 66 A40 -0.01311 -0.00226 0.000001000.00000 67 A41 -0.03387 -0.05740 0.000001000.00000 68 A42 0.13272 -0.02979 0.000001000.00000 69 A43 0.10252 -0.08335 0.000001000.00000 70 A44 0.02190 0.01419 0.000001000.00000 71 A45 -0.05010 0.06658 0.000001000.00000 72 A46 -0.07404 0.00534 0.000001000.00000 73 A47 -0.03285 -0.00756 0.000001000.00000 74 A48 0.03006 -0.00244 0.000001000.00000 75 A49 0.00271 0.00995 0.000001000.00000 76 A50 0.03248 -0.01046 0.000001000.00000 77 A51 -0.07674 0.05852 0.000001000.00000 78 D1 0.14566 -0.11338 0.000001000.00000 79 D2 0.01997 0.01843 0.000001000.00000 80 D3 0.03523 -0.01833 0.000001000.00000 81 D4 0.13027 -0.12595 0.000001000.00000 82 D5 0.00458 0.00586 0.000001000.00000 83 D6 0.01984 -0.03091 0.000001000.00000 84 D7 -0.00519 -0.01898 0.000001000.00000 85 D8 -0.01656 0.00714 0.000001000.00000 86 D9 0.01065 -0.01260 0.000001000.00000 87 D10 -0.00072 0.01352 0.000001000.00000 88 D11 -0.12753 0.11793 0.000001000.00000 89 D12 -0.13619 0.08028 0.000001000.00000 90 D13 -0.13085 0.08510 0.000001000.00000 91 D14 -0.00423 -0.00868 0.000001000.00000 92 D15 -0.01290 -0.04633 0.000001000.00000 93 D16 -0.00755 -0.04151 0.000001000.00000 94 D17 -0.01835 0.01360 0.000001000.00000 95 D18 -0.02702 -0.02405 0.000001000.00000 96 D19 -0.02167 -0.01923 0.000001000.00000 97 D20 -0.09316 0.00644 0.000001000.00000 98 D21 -0.01986 0.03122 0.000001000.00000 99 D22 -0.01247 -0.00154 0.000001000.00000 100 D23 -0.08039 -0.00942 0.000001000.00000 101 D24 -0.00709 0.01535 0.000001000.00000 102 D25 0.00031 -0.01741 0.000001000.00000 103 D26 -0.09228 -0.00445 0.000001000.00000 104 D27 -0.01898 0.02033 0.000001000.00000 105 D28 -0.01158 -0.01243 0.000001000.00000 106 D29 -0.00581 0.00098 0.000001000.00000 107 D30 -0.00872 -0.01637 0.000001000.00000 108 D31 0.00968 -0.04289 0.000001000.00000 109 D32 0.00325 0.04322 0.000001000.00000 110 D33 0.00034 0.02586 0.000001000.00000 111 D34 0.01874 -0.00066 0.000001000.00000 112 D35 -0.00618 0.03781 0.000001000.00000 113 D36 -0.00909 0.02045 0.000001000.00000 114 D37 0.00931 -0.00607 0.000001000.00000 115 D38 0.13704 -0.12879 0.000001000.00000 116 D39 0.01009 0.04139 0.000001000.00000 117 D40 0.02886 -0.07025 0.000001000.00000 118 D41 0.13930 -0.10344 0.000001000.00000 119 D42 0.01235 0.06675 0.000001000.00000 120 D43 0.03113 -0.04490 0.000001000.00000 121 D44 0.15065 -0.07932 0.000001000.00000 122 D45 0.02370 0.09087 0.000001000.00000 123 D46 0.04248 -0.02077 0.000001000.00000 124 D47 -0.07353 0.00390 0.000001000.00000 125 D48 -0.05354 -0.04294 0.000001000.00000 126 D49 -0.04942 -0.02519 0.000001000.00000 127 D50 -0.14449 0.14421 0.000001000.00000 128 D51 -0.13344 0.12467 0.000001000.00000 129 D52 -0.01208 -0.02404 0.000001000.00000 130 D53 -0.00103 -0.04359 0.000001000.00000 131 D54 -0.02961 0.08279 0.000001000.00000 132 D55 -0.01856 0.06325 0.000001000.00000 133 D56 0.00451 0.03250 0.000001000.00000 134 D57 0.07219 0.01782 0.000001000.00000 135 D58 0.02634 0.00517 0.000001000.00000 136 D59 0.01168 0.00670 0.000001000.00000 137 D60 0.07936 -0.00798 0.000001000.00000 138 D61 0.03351 -0.02063 0.000001000.00000 139 D62 0.00772 0.00201 0.000001000.00000 140 D63 0.07540 -0.01267 0.000001000.00000 141 D64 0.02954 -0.02532 0.000001000.00000 142 D65 0.16629 -0.05840 0.000001000.00000 143 D66 0.10699 -0.00657 0.000001000.00000 144 D67 0.02994 -0.02981 0.000001000.00000 145 D68 0.19454 -0.11111 0.000001000.00000 146 D69 0.11555 0.06491 0.000001000.00000 147 D70 0.03851 0.04167 0.000001000.00000 148 D71 0.20310 -0.03963 0.000001000.00000 149 D72 -0.04041 0.01366 0.000001000.00000 150 D73 -0.04746 -0.04282 0.000001000.00000 151 D74 0.00338 -0.02644 0.000001000.00000 152 D75 -0.14148 0.02492 0.000001000.00000 153 D76 0.08823 -0.15208 0.000001000.00000 154 D77 0.13724 -0.01874 0.000001000.00000 155 D78 -0.00763 0.03262 0.000001000.00000 156 D79 0.22208 -0.14438 0.000001000.00000 157 D80 -0.06626 0.07838 0.000001000.00000 158 D81 -0.21113 0.12974 0.000001000.00000 159 D82 0.01858 -0.04726 0.000001000.00000 160 D83 -0.04005 0.04479 0.000001000.00000 161 D84 -0.02980 0.05175 0.000001000.00000 162 D85 -0.01697 -0.02535 0.000001000.00000 163 D86 -0.00672 -0.01840 0.000001000.00000 164 D87 -0.22509 0.16011 0.000001000.00000 165 D88 -0.21483 0.16706 0.000001000.00000 166 D89 -0.14626 0.10612 0.000001000.00000 167 D90 0.08671 -0.09797 0.000001000.00000 168 D91 0.03558 0.00665 0.000001000.00000 169 D92 0.02770 0.00109 0.000001000.00000 RFO step: Lambda0=5.492276921D-08 Lambda=-4.01126967D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071870 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63253 -0.00003 0.00000 -0.00006 -0.00006 2.63247 R2 2.64048 0.00004 0.00000 -0.00002 -0.00002 2.64046 R3 2.07991 0.00000 0.00000 -0.00001 -0.00001 2.07990 R4 2.81664 0.00001 0.00000 0.00003 0.00003 2.81667 R5 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 R6 4.08520 0.00008 0.00000 0.00008 0.00008 4.08528 R7 2.87800 0.00000 0.00000 -0.00001 -0.00001 2.87799 R8 2.12808 0.00000 0.00000 0.00000 0.00000 2.12807 R9 2.12108 0.00000 0.00000 -0.00001 -0.00001 2.12107 R10 2.81664 -0.00001 0.00000 0.00002 0.00002 2.81667 R11 2.12809 0.00000 0.00000 -0.00003 -0.00003 2.12806 R12 2.12111 -0.00001 0.00000 0.00002 0.00002 2.12113 R13 2.63224 0.00003 0.00000 0.00007 0.00007 2.63231 R14 2.08315 0.00000 0.00000 0.00000 0.00000 2.08314 R15 4.08820 0.00007 0.00000 -0.00045 -0.00045 4.08774 R16 2.07991 0.00000 0.00000 -0.00001 -0.00001 2.07990 R17 4.22398 -0.00004 0.00000 -0.00295 -0.00295 4.22103 R18 2.81434 0.00002 0.00000 -0.00001 -0.00001 2.81433 R19 2.66243 0.00003 0.00000 0.00015 0.00015 2.66257 R20 2.30656 -0.00001 0.00000 -0.00002 -0.00002 2.30654 R21 2.66145 0.00003 0.00000 0.00012 0.00012 2.66157 R22 2.06537 0.00000 0.00000 0.00000 0.00000 2.06536 R23 2.81407 0.00003 0.00000 0.00001 0.00001 2.81408 R24 2.06519 0.00001 0.00000 0.00004 0.00004 2.06523 R25 2.66273 -0.00004 0.00000 -0.00015 -0.00015 2.66259 R26 2.30648 0.00006 0.00000 0.00003 0.00003 2.30651 A1 2.06331 0.00001 0.00000 -0.00002 -0.00002 2.06329 A2 2.10711 0.00000 0.00000 0.00003 0.00003 2.10714 A3 2.10003 0.00000 0.00000 0.00002 0.00002 2.10006 A4 2.09313 0.00000 0.00000 -0.00018 -0.00018 2.09295 A5 2.09376 0.00000 0.00000 0.00005 0.00005 2.09381 A6 1.68824 0.00003 0.00000 0.00008 0.00008 1.68832 A7 2.02919 0.00000 0.00000 0.00002 0.00002 2.02921 A8 1.65549 -0.00002 0.00000 0.00024 0.00024 1.65573 A9 1.71105 0.00000 0.00000 -0.00005 -0.00005 1.71100 A10 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98198 A11 1.87542 0.00000 0.00000 -0.00007 -0.00007 1.87535 A12 1.92134 0.00000 0.00000 0.00003 0.00003 1.92137 A13 1.90371 0.00000 0.00000 -0.00001 -0.00001 1.90370 A14 1.91895 0.00000 0.00000 0.00000 0.00001 1.91895 A15 1.85772 0.00000 0.00000 0.00005 0.00005 1.85777 A16 1.98205 0.00001 0.00000 0.00000 0.00000 1.98205 A17 1.90375 0.00000 0.00000 0.00001 0.00001 1.90376 A18 1.91895 0.00000 0.00000 -0.00002 -0.00002 1.91893 A19 1.87544 -0.00001 0.00000 0.00008 0.00008 1.87553 A20 1.92143 0.00001 0.00000 -0.00015 -0.00015 1.92128 A21 1.85748 0.00000 0.00000 0.00009 0.00009 1.85756 A22 2.09299 -0.00001 0.00000 0.00015 0.00015 2.09314 A23 2.02911 0.00000 0.00000 0.00000 0.00000 2.02911 A24 1.65607 -0.00003 0.00000 -0.00035 -0.00035 1.65571 A25 2.09418 0.00000 0.00000 -0.00010 -0.00010 2.09408 A26 1.68754 0.00003 0.00000 0.00010 0.00010 1.68764 A27 1.71064 0.00000 0.00000 0.00011 0.00011 1.71075 A28 2.06328 -0.00001 0.00000 0.00002 0.00002 2.06330 A29 2.10003 0.00001 0.00000 0.00005 0.00005 2.10007 A30 2.10723 0.00001 0.00000 -0.00005 -0.00005 2.10718 A31 1.74266 0.00002 0.00000 0.00103 0.00103 1.74369 A32 1.90271 0.00000 0.00000 -0.00002 -0.00002 1.90270 A33 2.35200 0.00000 0.00000 -0.00001 -0.00001 2.35198 A34 2.02844 0.00000 0.00000 0.00003 0.00003 2.02847 A35 1.74487 0.00002 0.00000 0.00010 0.00010 1.74497 A36 1.87813 -0.00002 0.00000 -0.00006 -0.00006 1.87807 A37 1.54795 -0.00002 0.00000 -0.00022 -0.00022 1.54773 A38 1.86741 -0.00001 0.00000 0.00001 0.00001 1.86742 A39 2.10322 0.00000 0.00000 0.00003 0.00003 2.10325 A40 2.20129 0.00002 0.00000 0.00006 0.00006 2.20134 A41 1.87704 0.00000 0.00000 0.00006 0.00006 1.87709 A42 1.74500 0.00002 0.00000 0.00014 0.00014 1.74514 A43 1.54589 0.00000 0.00000 0.00012 0.00012 1.54601 A44 1.86765 -0.00001 0.00000 -0.00006 -0.00006 1.86758 A45 2.20233 0.00000 0.00000 -0.00015 -0.00015 2.20218 A46 2.10353 0.00000 0.00000 0.00006 0.00006 2.10359 A47 1.90261 0.00002 0.00000 0.00010 0.00010 1.90271 A48 2.35209 0.00001 0.00000 0.00006 0.00006 2.35216 A49 2.02844 -0.00003 0.00000 -0.00016 -0.00016 2.02828 A50 1.88434 0.00000 0.00000 -0.00002 -0.00002 1.88432 A51 1.82594 0.00000 0.00000 -0.00036 -0.00036 1.82558 D1 0.58794 -0.00001 0.00000 0.00021 0.00021 0.58815 D2 -2.95322 -0.00001 0.00000 -0.00008 -0.00008 -2.95330 D3 -1.14983 0.00000 0.00000 -0.00008 -0.00008 -1.14991 D4 -2.72391 0.00000 0.00000 0.00046 0.00046 -2.72345 D5 0.01811 0.00000 0.00000 0.00018 0.00018 0.01829 D6 1.82150 0.00001 0.00000 0.00018 0.00018 1.82167 D7 -0.00106 0.00001 0.00000 0.00038 0.00038 -0.00067 D8 2.97156 0.00001 0.00000 0.00046 0.00046 2.97201 D9 -2.97310 0.00000 0.00000 0.00012 0.00012 -2.97298 D10 -0.00049 0.00000 0.00000 0.00020 0.00020 -0.00029 D11 -0.56089 -0.00001 0.00000 -0.00136 -0.00136 -0.56225 D12 1.54604 -0.00001 0.00000 -0.00142 -0.00142 1.54463 D13 -2.72093 -0.00001 0.00000 -0.00138 -0.00138 -2.72231 D14 2.96599 0.00000 0.00000 -0.00109 -0.00109 2.96490 D15 -1.21026 0.00000 0.00000 -0.00115 -0.00115 -1.21141 D16 0.80595 0.00000 0.00000 -0.00111 -0.00111 0.80484 D17 1.19553 0.00002 0.00000 -0.00116 -0.00116 1.19437 D18 -2.98072 0.00002 0.00000 -0.00122 -0.00122 -2.98194 D19 -0.96451 0.00001 0.00000 -0.00118 -0.00118 -0.96569 D20 -0.94261 0.00000 0.00000 -0.00041 -0.00041 -0.94302 D21 1.00415 0.00000 0.00000 -0.00037 -0.00037 1.00378 D22 -3.05037 0.00000 0.00000 -0.00041 -0.00041 -3.05078 D23 -3.05347 0.00000 0.00000 -0.00028 -0.00028 -3.05375 D24 -1.10670 0.00000 0.00000 -0.00025 -0.00025 -1.10695 D25 1.12196 0.00000 0.00000 -0.00028 -0.00028 1.12168 D26 1.18038 0.00001 0.00000 -0.00035 -0.00035 1.18004 D27 3.12715 0.00000 0.00000 -0.00031 -0.00031 3.12683 D28 -0.92738 0.00001 0.00000 -0.00035 -0.00035 -0.92772 D29 -0.00170 0.00001 0.00000 0.00176 0.00176 0.00006 D30 2.08933 -0.00001 0.00000 0.00188 0.00188 2.09121 D31 -2.16320 -0.00001 0.00000 0.00197 0.00197 -2.16123 D32 -2.09263 0.00001 0.00000 0.00186 0.00186 -2.09077 D33 -0.00160 -0.00001 0.00000 0.00197 0.00197 0.00037 D34 2.02905 -0.00001 0.00000 0.00207 0.00207 2.03112 D35 2.15964 0.00001 0.00000 0.00180 0.00180 2.16144 D36 -2.03251 -0.00001 0.00000 0.00191 0.00191 -2.03060 D37 -0.00186 -0.00001 0.00000 0.00201 0.00201 0.00015 D38 0.56317 0.00000 0.00000 -0.00129 -0.00129 0.56188 D39 -2.96304 -0.00001 0.00000 -0.00117 -0.00117 -2.96421 D40 -1.19276 -0.00002 0.00000 -0.00122 -0.00122 -1.19398 D41 -1.54388 0.00001 0.00000 -0.00136 -0.00136 -1.54524 D42 1.21310 0.00000 0.00000 -0.00124 -0.00124 1.21186 D43 2.98338 -0.00001 0.00000 -0.00129 -0.00129 2.98209 D44 2.72332 0.00001 0.00000 -0.00143 -0.00143 2.72189 D45 -0.80288 0.00000 0.00000 -0.00131 -0.00131 -0.80419 D46 0.96740 -0.00001 0.00000 -0.00136 -0.00136 0.96603 D47 1.60540 0.00000 0.00000 0.00094 0.00094 1.60634 D48 -0.59098 -0.00001 0.00000 0.00105 0.00105 -0.58993 D49 -2.61827 0.00000 0.00000 0.00098 0.00098 -2.61729 D50 -0.58724 0.00000 0.00000 0.00013 0.00013 -0.58711 D51 2.72405 0.00000 0.00000 0.00005 0.00005 2.72410 D52 2.95333 0.00000 0.00000 -0.00001 -0.00001 2.95332 D53 -0.01855 0.00000 0.00000 -0.00010 -0.00010 -0.01865 D54 1.15076 -0.00002 0.00000 -0.00019 -0.00019 1.15057 D55 -1.82113 -0.00002 0.00000 -0.00027 -0.00027 -1.82140 D56 1.10624 0.00001 0.00000 -0.00019 -0.00019 1.10605 D57 3.05297 0.00000 0.00000 -0.00019 -0.00019 3.05279 D58 -1.12252 0.00001 0.00000 -0.00009 -0.00009 -1.12261 D59 -1.00446 0.00001 0.00000 -0.00029 -0.00029 -1.00476 D60 0.94227 0.00001 0.00000 -0.00029 -0.00029 0.94198 D61 3.04996 0.00001 0.00000 -0.00019 -0.00019 3.04976 D62 -3.12763 0.00000 0.00000 -0.00025 -0.00025 -3.12788 D63 -1.18090 0.00000 0.00000 -0.00024 -0.00024 -1.18114 D64 0.92679 0.00000 0.00000 -0.00014 -0.00014 0.92665 D65 -0.35080 -0.00001 0.00000 -0.00125 -0.00125 -0.35205 D66 1.94883 0.00001 0.00000 0.00003 0.00003 1.94886 D67 -0.00630 0.00002 0.00000 0.00005 0.00005 -0.00624 D68 -2.68680 0.00000 0.00000 -0.00016 -0.00016 -2.68696 D69 -1.20171 -0.00002 0.00000 -0.00033 -0.00033 -1.20204 D70 3.12635 -0.00001 0.00000 -0.00031 -0.00031 3.12604 D71 0.44585 -0.00003 0.00000 -0.00052 -0.00052 0.44533 D72 0.00998 -0.00002 0.00000 -0.00048 -0.00048 0.00950 D73 -3.12453 0.00000 0.00000 -0.00020 -0.00020 -3.12473 D74 0.00004 0.00000 0.00000 0.00044 0.00044 0.00048 D75 -1.86166 -0.00002 0.00000 0.00028 0.00028 -1.86138 D76 1.77109 0.00000 0.00000 0.00057 0.00057 1.77166 D77 1.86194 0.00001 0.00000 0.00053 0.00053 1.86247 D78 0.00024 -0.00001 0.00000 0.00038 0.00038 0.00062 D79 -2.65020 0.00001 0.00000 0.00067 0.00067 -2.64953 D80 -1.77414 0.00003 0.00000 0.00075 0.00075 -1.77339 D81 2.64735 0.00001 0.00000 0.00059 0.00059 2.64794 D82 -0.00309 0.00003 0.00000 0.00088 0.00088 -0.00221 D83 -1.94817 -0.00001 0.00000 -0.00079 -0.00079 -1.94896 D84 1.20377 0.00000 0.00000 -0.00108 -0.00108 1.20269 D85 0.00588 0.00000 0.00000 -0.00069 -0.00069 0.00519 D86 -3.12536 0.00001 0.00000 -0.00098 -0.00098 -3.12634 D87 2.68975 -0.00003 0.00000 -0.00103 -0.00103 2.68872 D88 -0.44150 -0.00002 0.00000 -0.00132 -0.00132 -0.44282 D89 -1.25756 0.00000 0.00000 0.00054 0.00054 -1.25702 D90 2.43507 0.00003 0.00000 0.00091 0.00091 2.43598 D91 -0.00983 0.00002 0.00000 0.00072 0.00072 -0.00911 D92 3.12357 0.00001 0.00000 0.00095 0.00095 3.12453 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003660 0.001800 NO RMS Displacement 0.000719 0.001200 YES Predicted change in Energy=-1.730967D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571137 1.137275 0.462919 2 6 0 -0.270977 1.140154 -0.037229 3 6 0 0.633805 2.289067 0.250878 4 6 0 -0.093922 3.621371 0.372537 5 6 0 -1.568072 3.514895 0.179708 6 6 0 -2.238910 2.359598 0.574173 7 1 0 0.082599 4.044614 1.401058 8 1 0 0.337301 4.360925 -0.353421 9 1 0 1.161736 2.068195 1.220758 10 1 0 1.431058 2.358674 -0.536124 11 1 0 0.218167 0.189172 -0.304795 12 1 0 -2.114397 0.191693 0.611737 13 1 0 -3.313387 2.386279 0.811217 14 1 0 -2.117528 4.465862 0.085163 15 6 0 -1.790259 0.773137 -2.396139 16 6 0 -0.769681 1.796158 -2.035853 17 6 0 -1.443204 3.028072 -1.924237 18 6 0 -2.880181 2.766647 -2.214610 19 8 0 -3.051321 1.394930 -2.487242 20 8 0 -1.762155 -0.425481 -2.624864 21 8 0 -3.885057 3.457098 -2.271572 22 1 0 0.277738 1.657426 -2.315481 23 1 0 -1.012404 4.017017 -2.099649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393044 0.000000 3 C 2.496669 1.490515 0.000000 4 C 2.891551 2.521050 1.522965 0.000000 5 C 2.394430 2.714574 2.521108 1.490516 0.000000 6 C 1.397273 2.394497 2.891710 2.496739 1.392960 7 H 3.473841 3.260303 2.169951 1.126121 2.120616 8 H 3.834119 3.292923 2.178460 1.122456 2.151846 9 H 2.984883 2.120485 1.126127 2.169911 3.260150 10 H 3.391619 2.151885 1.122421 2.178448 3.293030 11 H 2.165617 1.102371 2.211580 3.512289 3.806025 12 H 1.100638 2.172310 3.475890 3.987760 3.395407 13 H 2.171809 3.395430 3.987951 3.476039 2.172256 14 H 3.394221 3.805925 3.512227 2.211500 1.102352 15 C 2.890471 2.829730 3.896258 4.319209 3.768500 16 C 2.705609 2.161838 2.727980 3.096514 2.915510 17 C 3.047950 2.915330 3.096970 2.729055 2.163140 18 C 3.396706 3.767547 4.319121 3.897066 2.830947 19 O 3.310708 3.714537 4.677279 4.677776 3.715764 20 O 3.465992 3.372044 4.623774 5.305132 4.840439 21 O 4.267698 4.839638 5.305391 4.625041 3.373505 22 H 3.377633 2.399811 2.666825 3.349725 3.617067 23 H 3.895106 3.616577 3.349745 2.666804 2.399242 6 7 8 9 10 6 C 0.000000 7 H 2.985368 0.000000 8 H 3.391549 1.800867 0.000000 9 H 3.473814 2.259044 2.900749 0.000000 10 H 3.834245 2.900588 2.288820 1.800985 0.000000 11 H 3.394196 4.218145 4.173737 2.597761 2.496268 12 H 2.171802 4.504977 4.932022 3.824292 4.310875 13 H 1.100636 3.825010 4.310815 4.505066 4.932124 14 H 2.165691 2.597997 2.495907 4.218052 4.173573 15 C 3.397190 5.350595 4.644505 4.844935 4.043571 16 C 3.047678 4.194556 3.260984 3.796037 2.721924 17 C 2.705931 3.797239 2.722895 4.195006 3.261340 18 C 2.890369 4.846062 4.044494 5.350390 4.644410 19 O 3.311021 5.653420 4.983279 5.652646 4.982709 20 O 4.268231 6.292290 5.698846 5.436577 4.723448 21 O 3.465916 5.438353 4.724882 6.292499 5.699071 22 H 3.895724 4.421472 3.340978 3.668129 2.233385 23 H 3.376490 3.668070 2.233670 4.421526 3.341440 11 12 13 14 15 11 H 0.000000 12 H 2.506171 0.000000 13 H 4.306348 2.508700 0.000000 14 H 4.888519 4.306485 2.506372 0.000000 15 C 2.957788 3.080659 3.899907 4.460963 0.000000 16 C 2.560236 3.375248 3.863223 3.666432 1.489280 17 C 3.666347 3.863510 3.375232 2.561180 2.329779 18 C 4.459880 3.899365 3.080256 2.959380 2.279246 19 O 4.111749 3.453879 3.454169 4.113376 1.408973 20 O 3.111622 3.313693 4.703080 5.603193 1.220570 21 O 5.602143 4.702295 3.313163 3.113835 3.406955 22 H 2.490417 4.054539 4.817016 4.403147 2.250574 23 H 4.403203 4.816545 4.053020 2.489209 3.348989 16 17 18 19 20 16 C 0.000000 17 C 1.408441 0.000000 18 C 2.329809 1.489147 0.000000 19 O 2.360215 2.360120 1.408980 0.000000 20 O 2.503521 3.538310 3.407047 2.234902 0.000000 21 O 3.538341 2.503468 1.220551 2.234763 4.439138 22 H 1.092943 2.234588 3.348581 3.343806 2.931788 23 H 2.234994 1.092873 2.250607 3.344062 4.535832 21 22 23 21 O 0.000000 22 H 4.535373 0.000000 23 H 2.931758 2.697910 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844300 -0.698084 1.435686 2 6 0 1.302511 -1.357157 0.297162 3 6 0 2.401886 -0.761986 -0.514493 4 6 0 2.402514 0.760979 -0.514743 5 6 0 1.303712 1.357416 0.296760 6 6 0 0.844538 0.699189 1.435283 7 1 0 3.376866 1.128718 -0.086310 8 1 0 2.354598 1.143749 -1.568830 9 1 0 3.375800 -1.130326 -0.085564 10 1 0 2.353810 -1.145071 -1.568421 11 1 0 1.152034 -2.444145 0.192117 12 1 0 0.346054 -1.253473 2.244820 13 1 0 0.346254 1.255227 2.243945 14 1 0 1.153832 2.444374 0.190741 15 6 0 -1.466549 -1.139644 -0.243547 16 6 0 -0.276965 -0.704202 -1.026640 17 6 0 -0.277416 0.704238 -1.027085 18 6 0 -1.466629 1.139602 -0.243637 19 8 0 -2.154337 -0.000031 0.218443 20 8 0 -1.948585 -2.219658 0.058116 21 8 0 -1.949027 2.219480 0.057863 22 1 0 0.142182 -1.348698 -1.803470 23 1 0 0.142746 1.349212 -1.802871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579393 0.8584240 0.6511015 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 468.6493406624 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000156 -0.000015 0.000089 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) = -0.515044795287E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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 -0.000013993 -0.000030004 -0.000003930 2 6 -0.000001557 -0.000015223 0.000049807 3 6 0.000001072 0.000003214 0.000002502 4 6 -0.000002881 0.000021263 -0.000045576 5 6 0.000007158 0.000014044 0.000025661 6 6 -0.000006601 0.000007549 0.000052221 7 1 -0.000012133 -0.000005098 0.000002149 8 1 -0.000011256 -0.000018241 -0.000005849 9 1 0.000008524 0.000002209 -0.000006388 10 1 -0.000006350 -0.000000614 -0.000004925 11 1 0.000013808 0.000003625 0.000005289 12 1 0.000000828 -0.000000039 0.000002116 13 1 0.000000120 -0.000000159 0.000007944 14 1 -0.000004707 0.000003579 0.000013296 15 6 -0.000026602 -0.000007086 0.000063318 16 6 -0.000004215 0.000048115 -0.000175529 17 6 0.000028285 -0.000010255 0.000079396 18 6 0.000009743 -0.000027085 -0.000024417 19 8 0.000031389 -0.000029277 -0.000024666 20 8 -0.000003451 0.000013975 -0.000028918 21 8 -0.000037963 0.000041679 -0.000005382 22 1 0.000012364 -0.000019795 0.000049235 23 1 0.000018416 0.000003623 -0.000027355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175529 RMS 0.000031576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061540 RMS 0.000013209 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06855 0.00123 0.00323 0.00866 0.00924 Eigenvalues --- 0.01182 0.01255 0.01326 0.01908 0.02306 Eigenvalues --- 0.02507 0.02849 0.03015 0.03414 0.03701 Eigenvalues --- 0.04054 0.04124 0.04395 0.04445 0.04861 Eigenvalues --- 0.05087 0.05496 0.05939 0.06224 0.06790 Eigenvalues --- 0.08370 0.09027 0.09311 0.10149 0.11191 Eigenvalues --- 0.11353 0.12180 0.12848 0.13635 0.15456 Eigenvalues --- 0.16145 0.17377 0.18435 0.19720 0.27331 Eigenvalues --- 0.29382 0.31806 0.34402 0.36447 0.38601 Eigenvalues --- 0.39204 0.39299 0.39880 0.40081 0.40539 Eigenvalues --- 0.40967 0.41298 0.43635 0.44136 0.46651 Eigenvalues --- 0.49263 0.50499 0.52935 0.58261 0.67111 Eigenvalues --- 0.72233 0.83654 1.097991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D88 D76 D87 1 0.53431 0.48358 0.14931 -0.14930 0.14879 D50 D79 D38 D81 D51 1 0.14560 -0.13820 -0.13676 0.13619 0.12693 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01981 -0.10702 0.00004 -0.06855 2 R2 -0.02367 0.08768 0.00001 0.00123 3 R3 0.00391 0.00280 -0.00001 0.00323 4 R4 0.05572 -0.01837 -0.00001 0.00866 5 R5 0.00578 0.00121 0.00000 0.00924 6 R6 -0.02618 0.53431 0.00000 0.01182 7 R7 0.07176 0.00285 0.00001 0.01255 8 R8 0.00894 0.00503 0.00001 0.01326 9 R9 0.00886 -0.00101 0.00001 0.01908 10 R10 0.02400 -0.02373 0.00001 0.02306 11 R11 0.00893 0.00727 0.00001 0.02507 12 R12 -0.01162 -0.00774 0.00000 0.02849 13 R13 0.01786 -0.11374 -0.00001 0.03015 14 R14 0.00576 -0.00361 0.00001 0.03414 15 R15 0.06645 0.48358 0.00000 0.03701 16 R16 0.00392 0.00502 0.00000 0.04054 17 R17 0.44602 0.06554 0.00000 0.04124 18 R18 0.03269 0.01172 -0.00001 0.04395 19 R19 0.03229 0.00518 0.00000 0.04445 20 R20 -0.07809 -0.00591 -0.00001 0.04861 21 R21 -0.04054 -0.09592 0.00002 0.05087 22 R22 0.00487 -0.00347 0.00002 0.05496 23 R23 0.01949 -0.00543 0.00000 0.05939 24 R24 0.01289 -0.02238 -0.00001 0.06224 25 R25 0.01733 0.01370 -0.00001 0.06790 26 R26 -0.08748 0.10761 0.00004 0.08370 27 A1 -0.00934 0.01342 0.00001 0.09027 28 A2 0.00090 0.02337 0.00000 0.09311 29 A3 0.00603 -0.03808 0.00001 0.10149 30 A4 -0.03574 0.03604 0.00000 0.11191 31 A5 -0.00991 0.00490 0.00001 0.11353 32 A6 0.06456 -0.06961 0.00001 0.12180 33 A7 0.00132 0.00580 0.00002 0.12848 34 A8 0.06752 -0.05063 -0.00003 0.13635 35 A9 -0.01883 0.00115 -0.00001 0.15456 36 A10 -0.03594 0.00916 0.00000 0.16145 37 A11 0.00740 -0.02812 0.00007 0.17377 38 A12 0.00991 0.01788 0.00001 0.18435 39 A13 0.00687 -0.01980 0.00001 0.19720 40 A14 0.01674 0.01015 0.00005 0.27331 41 A15 -0.00332 0.00941 -0.00001 0.29382 42 A16 -0.02479 0.01868 -0.00006 0.31806 43 A17 0.00691 -0.02421 0.00000 0.34402 44 A18 0.03498 0.02133 0.00003 0.36447 45 A19 0.00656 -0.00926 0.00001 0.38601 46 A20 -0.01850 0.00983 0.00000 0.39204 47 A21 -0.00447 -0.02028 -0.00001 0.39299 48 A22 -0.03037 0.03991 0.00000 0.39880 49 A23 -0.00870 -0.00838 0.00001 0.40081 50 A24 0.07249 -0.04347 0.00002 0.40539 51 A25 -0.00668 0.02921 0.00001 0.40967 52 A26 0.06025 -0.03453 0.00000 0.41298 53 A27 -0.01537 -0.07963 -0.00001 0.43635 54 A28 -0.01107 0.01874 -0.00002 0.44136 55 A29 0.00651 -0.04080 0.00002 0.46651 56 A30 0.00280 0.02547 -0.00001 0.49263 57 A31 -0.00624 0.05262 -0.00006 0.50499 58 A32 -0.04240 -0.01665 -0.00001 0.52935 59 A33 0.04029 -0.00291 0.00004 0.58261 60 A34 0.00217 0.02006 0.00002 0.67111 61 A35 0.10054 -0.00415 0.00003 0.72233 62 A36 0.02753 0.01741 0.00006 0.83654 63 A37 0.04038 -0.09286 -0.00001 1.09799 64 A38 0.02131 0.02027 0.000001000.00000 65 A39 -0.09450 0.02614 0.000001000.00000 66 A40 -0.01309 -0.00253 0.000001000.00000 67 A41 -0.03389 -0.05680 0.000001000.00000 68 A42 0.13272 -0.03175 0.000001000.00000 69 A43 0.10256 -0.08043 0.000001000.00000 70 A44 0.02188 0.01432 0.000001000.00000 71 A45 -0.05008 0.06498 0.000001000.00000 72 A46 -0.07412 0.00593 0.000001000.00000 73 A47 -0.03284 -0.00755 0.000001000.00000 74 A48 0.03009 -0.00176 0.000001000.00000 75 A49 0.00267 0.00931 0.000001000.00000 76 A50 0.03246 -0.01036 0.000001000.00000 77 A51 -0.07672 0.05658 0.000001000.00000 78 D1 0.14569 -0.11313 0.000001000.00000 79 D2 0.01998 0.02106 0.000001000.00000 80 D3 0.03521 -0.01950 0.000001000.00000 81 D4 0.13030 -0.12552 0.000001000.00000 82 D5 0.00459 0.00868 0.000001000.00000 83 D6 0.01982 -0.03188 0.000001000.00000 84 D7 -0.00517 -0.01667 0.000001000.00000 85 D8 -0.01656 0.00857 0.000001000.00000 86 D9 0.01067 -0.01052 0.000001000.00000 87 D10 -0.00072 0.01472 0.000001000.00000 88 D11 -0.12763 0.11110 0.000001000.00000 89 D12 -0.13631 0.07242 0.000001000.00000 90 D13 -0.13096 0.07731 0.000001000.00000 91 D14 -0.00432 -0.01777 0.000001000.00000 92 D15 -0.01299 -0.05645 0.000001000.00000 93 D16 -0.00764 -0.05155 0.000001000.00000 94 D17 -0.01844 0.00621 0.000001000.00000 95 D18 -0.02711 -0.03247 0.000001000.00000 96 D19 -0.02176 -0.02757 0.000001000.00000 97 D20 -0.09318 0.00651 0.000001000.00000 98 D21 -0.01990 0.03248 0.000001000.00000 99 D22 -0.01250 -0.00205 0.000001000.00000 100 D23 -0.08040 -0.00891 0.000001000.00000 101 D24 -0.00711 0.01707 0.000001000.00000 102 D25 0.00028 -0.01747 0.000001000.00000 103 D26 -0.09229 -0.00476 0.000001000.00000 104 D27 -0.01900 0.02121 0.000001000.00000 105 D28 -0.01161 -0.01332 0.000001000.00000 106 D29 -0.00572 0.01083 0.000001000.00000 107 D30 -0.00863 -0.00576 0.000001000.00000 108 D31 0.00976 -0.03208 0.000001000.00000 109 D32 0.00337 0.05445 0.000001000.00000 110 D33 0.00046 0.03785 0.000001000.00000 111 D34 0.01885 0.01153 0.000001000.00000 112 D35 -0.00606 0.04878 0.000001000.00000 113 D36 -0.00897 0.03218 0.000001000.00000 114 D37 0.00942 0.00587 0.000001000.00000 115 D38 0.13697 -0.13676 0.000001000.00000 116 D39 0.01003 0.03625 0.000001000.00000 117 D40 0.02876 -0.07797 0.000001000.00000 118 D41 0.13922 -0.11158 0.000001000.00000 119 D42 0.01228 0.06143 0.000001000.00000 120 D43 0.03101 -0.05278 0.000001000.00000 121 D44 0.15056 -0.08753 0.000001000.00000 122 D45 0.02361 0.08548 0.000001000.00000 123 D46 0.04235 -0.02873 0.000001000.00000 124 D47 -0.07354 0.00762 0.000001000.00000 125 D48 -0.05357 -0.03851 0.000001000.00000 126 D49 -0.04944 -0.02139 0.000001000.00000 127 D50 -0.14452 0.14560 0.000001000.00000 128 D51 -0.13345 0.12693 0.000001000.00000 129 D52 -0.01212 -0.02574 0.000001000.00000 130 D53 -0.00105 -0.04441 0.000001000.00000 131 D54 -0.02962 0.08236 0.000001000.00000 132 D55 -0.01855 0.06369 0.000001000.00000 133 D56 0.00449 0.03437 0.000001000.00000 134 D57 0.07215 0.01920 0.000001000.00000 135 D58 0.02628 0.00753 0.000001000.00000 136 D59 0.01166 0.00764 0.000001000.00000 137 D60 0.07932 -0.00753 0.000001000.00000 138 D61 0.03345 -0.01920 0.000001000.00000 139 D62 0.00769 0.00352 0.000001000.00000 140 D63 0.07535 -0.01165 0.000001000.00000 141 D64 0.02948 -0.02333 0.000001000.00000 142 D65 0.16625 -0.06122 0.000001000.00000 143 D66 0.10697 -0.00465 0.000001000.00000 144 D67 0.02994 -0.02834 0.000001000.00000 145 D68 0.19451 -0.11108 0.000001000.00000 146 D69 0.11554 0.06775 0.000001000.00000 147 D70 0.03850 0.04405 0.000001000.00000 148 D71 0.20308 -0.03869 0.000001000.00000 149 D72 -0.04042 0.00653 0.000001000.00000 150 D73 -0.04749 -0.05068 0.000001000.00000 151 D74 0.00342 -0.02729 0.000001000.00000 152 D75 -0.14143 0.02599 0.000001000.00000 153 D76 0.08829 -0.14930 0.000001000.00000 154 D77 0.13724 -0.01619 0.000001000.00000 155 D78 -0.00761 0.03709 0.000001000.00000 156 D79 0.22211 -0.13820 0.000001000.00000 157 D80 -0.06623 0.08291 0.000001000.00000 158 D81 -0.21108 0.13619 0.000001000.00000 159 D82 0.01864 -0.03910 0.000001000.00000 160 D83 -0.04004 0.03587 0.000001000.00000 161 D84 -0.02985 0.03638 0.000001000.00000 162 D85 -0.01699 -0.03438 0.000001000.00000 163 D86 -0.00680 -0.03387 0.000001000.00000 164 D87 -0.22511 0.14879 0.000001000.00000 165 D88 -0.21491 0.14931 0.000001000.00000 166 D89 -0.14625 0.10464 0.000001000.00000 167 D90 0.08672 -0.09732 0.000001000.00000 168 D91 0.03560 0.01658 0.000001000.00000 169 D92 0.02776 0.01612 0.000001000.00000 RFO step: Lambda0=2.638517752D-08 Lambda=-2.09001031D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046449 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63247 0.00002 0.00000 0.00007 0.00007 2.63255 R2 2.64046 0.00002 0.00000 -0.00003 -0.00003 2.64043 R3 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R4 2.81667 0.00000 0.00000 0.00004 0.00004 2.81670 R5 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 R6 4.08528 0.00006 0.00000 0.00015 0.00015 4.08543 R7 2.87799 0.00000 0.00000 0.00001 0.00001 2.87800 R8 2.12807 0.00000 0.00000 -0.00001 -0.00001 2.12806 R9 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R10 2.81667 -0.00001 0.00000 0.00002 0.00002 2.81669 R11 2.12806 0.00000 0.00000 -0.00002 -0.00002 2.12804 R12 2.12113 -0.00002 0.00000 -0.00002 -0.00002 2.12111 R13 2.63231 0.00003 0.00000 0.00006 0.00006 2.63237 R14 2.08314 0.00000 0.00000 0.00001 0.00001 2.08316 R15 4.08774 0.00006 0.00000 -0.00053 -0.00053 4.08721 R16 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 R17 4.22103 -0.00003 0.00000 -0.00224 -0.00224 4.21879 R18 2.81433 0.00001 0.00000 -0.00002 -0.00002 2.81431 R19 2.66257 -0.00003 0.00000 -0.00009 -0.00009 2.66249 R20 2.30654 -0.00001 0.00000 0.00001 0.00001 2.30655 R21 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R22 2.06536 0.00000 0.00000 -0.00001 -0.00001 2.06535 R23 2.81408 0.00003 0.00000 0.00003 0.00003 2.81411 R24 2.06523 0.00000 0.00000 0.00006 0.00006 2.06529 R25 2.66259 0.00001 0.00000 0.00006 0.00006 2.66265 R26 2.30651 0.00006 0.00000 0.00001 0.00001 2.30651 A1 2.06329 -0.00001 0.00000 -0.00003 -0.00003 2.06326 A2 2.10714 0.00000 0.00000 0.00002 0.00002 2.10716 A3 2.10006 0.00000 0.00000 0.00006 0.00006 2.10011 A4 2.09295 0.00000 0.00000 -0.00009 -0.00009 2.09285 A5 2.09381 0.00000 0.00000 0.00005 0.00005 2.09386 A6 1.68832 0.00003 0.00000 0.00004 0.00004 1.68835 A7 2.02921 0.00000 0.00000 -0.00004 -0.00004 2.02917 A8 1.65573 -0.00002 0.00000 0.00010 0.00009 1.65582 A9 1.71100 0.00000 0.00000 0.00009 0.00009 1.71109 A10 1.98198 0.00000 0.00000 0.00000 0.00000 1.98199 A11 1.87535 0.00000 0.00000 0.00001 0.00001 1.87536 A12 1.92137 0.00000 0.00000 -0.00001 -0.00001 1.92137 A13 1.90370 0.00000 0.00000 0.00005 0.00005 1.90375 A14 1.91895 0.00000 0.00000 -0.00004 -0.00004 1.91892 A15 1.85777 0.00000 0.00000 -0.00001 -0.00001 1.85776 A16 1.98205 0.00000 0.00000 -0.00001 -0.00001 1.98204 A17 1.90376 0.00000 0.00000 0.00003 0.00003 1.90379 A18 1.91893 -0.00001 0.00000 -0.00006 -0.00006 1.91888 A19 1.87553 -0.00001 0.00000 0.00003 0.00003 1.87556 A20 1.92128 0.00001 0.00000 -0.00008 -0.00008 1.92120 A21 1.85756 0.00000 0.00000 0.00010 0.00010 1.85767 A22 2.09314 0.00000 0.00000 0.00010 0.00010 2.09324 A23 2.02911 0.00000 0.00000 -0.00004 -0.00004 2.02907 A24 1.65571 -0.00002 0.00000 -0.00030 -0.00030 1.65542 A25 2.09408 0.00000 0.00000 -0.00008 -0.00008 2.09400 A26 1.68764 0.00003 0.00000 0.00014 0.00014 1.68778 A27 1.71075 0.00001 0.00000 0.00020 0.00020 1.71095 A28 2.06330 -0.00001 0.00000 0.00003 0.00003 2.06333 A29 2.10007 0.00000 0.00000 0.00002 0.00002 2.10009 A30 2.10718 0.00000 0.00000 -0.00004 -0.00004 2.10714 A31 1.74369 0.00002 0.00000 0.00075 0.00075 1.74444 A32 1.90270 0.00001 0.00000 0.00004 0.00004 1.90274 A33 2.35198 0.00000 0.00000 0.00003 0.00003 2.35201 A34 2.02847 -0.00001 0.00000 -0.00007 -0.00007 2.02840 A35 1.74497 0.00001 0.00000 0.00006 0.00006 1.74503 A36 1.87807 -0.00001 0.00000 -0.00015 -0.00015 1.87792 A37 1.54773 -0.00002 0.00000 -0.00022 -0.00022 1.54751 A38 1.86742 0.00000 0.00000 -0.00003 -0.00003 1.86739 A39 2.10325 0.00000 0.00000 0.00003 0.00003 2.10328 A40 2.20134 0.00001 0.00000 0.00017 0.00017 2.20151 A41 1.87709 0.00000 0.00000 0.00019 0.00019 1.87728 A42 1.74514 0.00002 0.00000 0.00021 0.00021 1.74535 A43 1.54601 0.00000 0.00000 0.00020 0.00020 1.54621 A44 1.86758 0.00000 0.00000 0.00004 0.00004 1.86762 A45 2.20218 0.00000 0.00000 -0.00019 -0.00019 2.20199 A46 2.10359 -0.00001 0.00000 -0.00015 -0.00015 2.10344 A47 1.90271 -0.00001 0.00000 -0.00007 -0.00007 1.90264 A48 2.35216 -0.00001 0.00000 -0.00009 -0.00009 2.35206 A49 2.02828 0.00002 0.00000 0.00016 0.00016 2.02844 A50 1.88432 0.00000 0.00000 0.00002 0.00002 1.88435 A51 1.82558 0.00000 0.00000 -0.00033 -0.00033 1.82525 D1 0.58815 -0.00001 0.00000 -0.00005 -0.00005 0.58810 D2 -2.95330 -0.00001 0.00000 -0.00030 -0.00030 -2.95360 D3 -1.14991 0.00000 0.00000 -0.00016 -0.00016 -1.15007 D4 -2.72345 0.00000 0.00000 0.00021 0.00021 -2.72324 D5 0.01829 -0.00001 0.00000 -0.00004 -0.00004 0.01825 D6 1.82167 0.00001 0.00000 0.00010 0.00010 1.82177 D7 -0.00067 0.00001 0.00000 0.00047 0.00047 -0.00020 D8 2.97201 0.00000 0.00000 0.00050 0.00050 2.97251 D9 -2.97298 0.00000 0.00000 0.00022 0.00022 -2.97276 D10 -0.00029 0.00000 0.00000 0.00024 0.00024 -0.00005 D11 -0.56225 -0.00001 0.00000 -0.00084 -0.00084 -0.56309 D12 1.54463 -0.00001 0.00000 -0.00077 -0.00077 1.54385 D13 -2.72231 -0.00001 0.00000 -0.00078 -0.00078 -2.72309 D14 2.96490 0.00000 0.00000 -0.00061 -0.00061 2.96429 D15 -1.21141 0.00000 0.00000 -0.00055 -0.00055 -1.21196 D16 0.80484 0.00000 0.00000 -0.00056 -0.00056 0.80428 D17 1.19437 0.00001 0.00000 -0.00076 -0.00076 1.19361 D18 -2.98194 0.00001 0.00000 -0.00069 -0.00069 -2.98263 D19 -0.96569 0.00001 0.00000 -0.00070 -0.00070 -0.96639 D20 -0.94302 0.00000 0.00000 -0.00020 -0.00020 -0.94322 D21 1.00378 0.00000 0.00000 -0.00026 -0.00026 1.00352 D22 -3.05078 0.00000 0.00000 -0.00019 -0.00019 -3.05097 D23 -3.05375 0.00000 0.00000 -0.00013 -0.00013 -3.05387 D24 -1.10695 -0.00001 0.00000 -0.00019 -0.00019 -1.10714 D25 1.12168 0.00000 0.00000 -0.00012 -0.00012 1.12156 D26 1.18004 0.00000 0.00000 -0.00012 -0.00012 1.17991 D27 3.12683 0.00000 0.00000 -0.00018 -0.00018 3.12665 D28 -0.92772 0.00001 0.00000 -0.00012 -0.00012 -0.92784 D29 0.00006 0.00000 0.00000 0.00118 0.00118 0.00124 D30 2.09121 -0.00001 0.00000 0.00123 0.00123 2.09244 D31 -2.16123 -0.00001 0.00000 0.00134 0.00134 -2.15989 D32 -2.09077 0.00000 0.00000 0.00114 0.00114 -2.08964 D33 0.00037 -0.00001 0.00000 0.00119 0.00119 0.00156 D34 2.03112 -0.00001 0.00000 0.00130 0.00130 2.03242 D35 2.16144 0.00000 0.00000 0.00114 0.00114 2.16258 D36 -2.03060 -0.00001 0.00000 0.00119 0.00119 -2.02941 D37 0.00015 -0.00001 0.00000 0.00130 0.00130 0.00145 D38 0.56188 0.00000 0.00000 -0.00082 -0.00082 0.56106 D39 -2.96421 -0.00001 0.00000 -0.00089 -0.00089 -2.96510 D40 -1.19398 -0.00001 0.00000 -0.00082 -0.00082 -1.19480 D41 -1.54524 0.00001 0.00000 -0.00087 -0.00087 -1.54611 D42 1.21186 0.00000 0.00000 -0.00094 -0.00094 1.21092 D43 2.98209 -0.00001 0.00000 -0.00087 -0.00087 2.98122 D44 2.72189 0.00001 0.00000 -0.00097 -0.00097 2.72092 D45 -0.80419 0.00000 0.00000 -0.00104 -0.00104 -0.80523 D46 0.96603 -0.00001 0.00000 -0.00097 -0.00097 0.96506 D47 1.60634 0.00000 0.00000 0.00060 0.00060 1.60694 D48 -0.58993 -0.00001 0.00000 0.00072 0.00072 -0.58921 D49 -2.61729 0.00000 0.00000 0.00067 0.00067 -2.61662 D50 -0.58711 -0.00001 0.00000 -0.00006 -0.00006 -0.58717 D51 2.72410 0.00000 0.00000 -0.00009 -0.00009 2.72401 D52 2.95332 0.00000 0.00000 0.00000 0.00000 2.95332 D53 -0.01865 0.00001 0.00000 -0.00003 -0.00003 -0.01869 D54 1.15057 -0.00002 0.00000 -0.00031 -0.00031 1.15026 D55 -1.82140 -0.00002 0.00000 -0.00034 -0.00034 -1.82174 D56 1.10605 0.00001 0.00000 -0.00011 -0.00011 1.10595 D57 3.05279 0.00001 0.00000 0.00008 0.00008 3.05287 D58 -1.12261 0.00001 0.00000 -0.00002 -0.00002 -1.12263 D59 -1.00476 0.00001 0.00000 -0.00018 -0.00018 -1.00494 D60 0.94198 0.00001 0.00000 0.00001 0.00001 0.94199 D61 3.04976 0.00001 0.00000 -0.00009 -0.00009 3.04968 D62 -3.12788 0.00000 0.00000 -0.00017 -0.00017 -3.12805 D63 -1.18114 0.00001 0.00000 0.00001 0.00001 -1.18113 D64 0.92665 0.00000 0.00000 -0.00008 -0.00008 0.92656 D65 -0.35205 -0.00001 0.00000 -0.00078 -0.00078 -0.35283 D66 1.94886 0.00001 0.00000 0.00011 0.00011 1.94896 D67 -0.00624 0.00002 0.00000 0.00026 0.00026 -0.00599 D68 -2.68696 0.00000 0.00000 -0.00011 -0.00011 -2.68707 D69 -1.20204 -0.00001 0.00000 -0.00025 -0.00025 -1.20229 D70 3.12604 -0.00001 0.00000 -0.00009 -0.00009 3.12595 D71 0.44533 -0.00003 0.00000 -0.00046 -0.00046 0.44487 D72 0.00950 -0.00001 0.00000 -0.00038 -0.00038 0.00912 D73 -3.12473 0.00001 0.00000 -0.00010 -0.00010 -3.12483 D74 0.00048 0.00000 0.00000 0.00030 0.00030 0.00078 D75 -1.86138 -0.00002 0.00000 -0.00003 -0.00003 -1.86141 D76 1.77166 0.00001 0.00000 0.00063 0.00063 1.77229 D77 1.86247 0.00001 0.00000 0.00029 0.00029 1.86276 D78 0.00062 -0.00001 0.00000 -0.00004 -0.00004 0.00058 D79 -2.64953 0.00001 0.00000 0.00062 0.00062 -2.64891 D80 -1.77339 0.00002 0.00000 0.00063 0.00063 -1.77276 D81 2.64794 0.00000 0.00000 0.00030 0.00030 2.64824 D82 -0.00221 0.00003 0.00000 0.00096 0.00096 -0.00124 D83 -1.94896 0.00000 0.00000 -0.00049 -0.00049 -1.94945 D84 1.20269 0.00000 0.00000 -0.00063 -0.00063 1.20206 D85 0.00519 0.00001 0.00000 -0.00019 -0.00019 0.00500 D86 -3.12634 0.00001 0.00000 -0.00033 -0.00033 -3.12667 D87 2.68872 -0.00002 0.00000 -0.00083 -0.00083 2.68789 D88 -0.44282 -0.00001 0.00000 -0.00097 -0.00097 -0.44379 D89 -1.25702 0.00000 0.00000 0.00010 0.00010 -1.25692 D90 2.43598 0.00003 0.00000 0.00080 0.00080 2.43678 D91 -0.00911 0.00000 0.00000 0.00035 0.00035 -0.00875 D92 3.12453 0.00000 0.00000 0.00046 0.00046 3.12499 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002626 0.001800 NO RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-9.130790D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571260 1.137194 0.462913 2 6 0 -0.271055 1.140065 -0.037229 3 6 0 0.633737 2.288907 0.251223 4 6 0 -0.093841 3.621378 0.372026 5 6 0 -1.568072 3.514851 0.179761 6 6 0 -2.238856 2.359567 0.574460 7 1 0 0.083079 4.045496 1.400106 8 1 0 0.337132 4.360197 -0.354811 9 1 0 1.161000 2.068167 1.221492 10 1 0 1.431522 2.358197 -0.535270 11 1 0 0.218134 0.189104 -0.304784 12 1 0 -2.114549 0.191631 0.611706 13 1 0 -3.313230 2.386372 0.811949 14 1 0 -2.117568 4.465830 0.085488 15 6 0 -1.790052 0.773300 -2.396512 16 6 0 -0.769637 1.796344 -2.035877 17 6 0 -1.443374 3.028111 -1.923924 18 6 0 -2.880312 2.766590 -2.214492 19 8 0 -3.051124 1.394938 -2.487822 20 8 0 -1.761795 -0.425234 -2.625685 21 8 0 -3.885264 3.456974 -2.271000 22 1 0 0.277872 1.657708 -2.315189 23 1 0 -1.012677 4.017090 -2.099599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393084 0.000000 3 C 2.496652 1.490534 0.000000 4 C 2.891747 2.521073 1.522971 0.000000 5 C 2.394460 2.714581 2.521113 1.490528 0.000000 6 C 1.397256 2.394491 2.891586 2.496845 1.392989 7 H 3.474679 3.260809 2.169968 1.126111 2.120642 8 H 3.833847 3.292415 2.178415 1.122445 2.151785 9 H 2.984526 2.120503 1.126123 2.169949 3.259744 10 H 3.391742 2.151897 1.122422 2.178426 3.293430 11 H 2.165678 1.102369 2.211570 3.512250 3.806036 12 H 1.100632 2.172352 3.475859 3.987966 3.395439 13 H 2.171804 3.395469 3.987789 3.476095 2.172257 14 H 3.394219 3.805967 3.512285 2.211488 1.102358 15 C 2.890778 2.829856 3.896450 4.318968 3.768629 16 C 2.705740 2.161916 2.728169 3.096037 2.915445 17 C 3.047772 2.915248 3.097108 2.728478 2.162859 18 C 3.396622 3.767529 4.319313 3.896813 2.830956 19 O 3.311082 3.714721 4.677579 4.677744 3.716110 20 O 3.466543 3.372325 4.624039 5.305036 4.840695 21 O 4.267349 4.839453 5.305408 4.624662 3.373271 22 H 3.377584 2.399662 2.666744 3.348924 3.616804 23 H 3.895162 3.616718 3.350173 2.666417 2.399207 6 7 8 9 10 6 C 0.000000 7 H 2.985871 0.000000 8 H 3.391427 1.800920 0.000000 9 H 3.473123 2.259125 2.901187 0.000000 10 H 3.834472 2.900165 2.288724 1.800975 0.000000 11 H 3.394227 4.218608 4.173090 2.597959 2.496077 12 H 2.171817 4.505932 4.931718 3.823931 4.310938 13 H 1.100636 3.825380 4.310737 4.504188 4.932389 14 H 2.165675 2.597643 2.496112 4.217617 4.174146 15 C 3.397697 5.350719 4.643198 4.845136 4.044089 16 C 3.047898 4.194257 3.259488 3.796274 2.722609 17 C 2.705857 3.796618 2.721538 4.194984 3.262234 18 C 2.890568 4.845885 4.043506 5.350324 4.645264 19 O 3.311776 5.653730 4.982246 5.652807 4.983416 20 O 4.268915 6.292693 5.697606 5.436962 4.723833 21 O 3.465776 5.437933 4.724004 6.292142 5.699848 22 H 3.895715 4.420735 3.339168 3.668311 2.233765 23 H 3.376609 3.667346 2.232486 4.421856 3.342628 11 12 13 14 15 11 H 0.000000 12 H 2.506266 0.000000 13 H 4.306461 2.508749 0.000000 14 H 4.888579 4.306471 2.506291 0.000000 15 C 2.957942 3.081074 3.900807 4.461207 0.000000 16 C 2.560390 3.375439 3.863691 3.666506 1.489269 17 C 3.666358 3.863356 3.375380 2.561115 2.329742 18 C 4.459909 3.899257 3.080800 2.959578 2.279255 19 O 4.111902 3.454301 3.455449 4.113858 1.408927 20 O 3.111931 3.314463 4.704191 5.603529 1.220574 21 O 5.602040 4.701903 3.313304 3.113771 3.407018 22 H 2.490401 4.054599 4.817256 4.403060 2.250578 23 H 4.403378 4.816579 4.053258 2.489329 3.348827 16 17 18 19 20 16 C 0.000000 17 C 1.408440 0.000000 18 C 2.329855 1.489165 0.000000 19 O 2.360204 2.360105 1.409012 0.000000 20 O 2.503529 3.538284 3.407037 2.234816 0.000000 21 O 3.538376 2.503440 1.220554 2.234903 4.439196 22 H 1.092936 2.234677 3.348713 3.343810 2.931773 23 H 2.234914 1.092905 2.250557 3.343899 4.535657 21 22 23 21 O 0.000000 22 H 4.535527 0.000000 23 H 2.931699 2.697903 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844304 -0.697771 1.435942 2 6 0 1.302392 -1.357207 0.297530 3 6 0 2.401970 -0.762368 -0.514128 4 6 0 2.402228 0.760602 -0.515523 5 6 0 1.303889 1.357373 0.296381 6 6 0 0.844981 0.699484 1.435241 7 1 0 3.376823 1.128924 -0.088171 8 1 0 2.353243 1.142504 -1.569864 9 1 0 3.375795 -1.130198 -0.084570 10 1 0 2.354384 -1.146218 -1.567800 11 1 0 1.151870 -2.444214 0.192759 12 1 0 0.346063 -1.252882 2.245263 13 1 0 0.347233 1.255866 2.243997 14 1 0 1.154252 2.444364 0.190295 15 6 0 -1.466724 -1.139583 -0.243508 16 6 0 -0.277024 -0.704307 -1.026498 17 6 0 -0.277305 0.704133 -1.026895 18 6 0 -1.466558 1.139673 -0.243570 19 8 0 -2.154585 0.000055 0.218171 20 8 0 -1.949014 -2.219518 0.058050 21 8 0 -1.948586 2.219678 0.058073 22 1 0 0.142316 -1.348973 -1.803074 23 1 0 0.142583 1.348930 -1.803021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579092 0.8583933 0.6510840 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 468.6459116144 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000073 -0.000023 0.000049 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) = -0.515045916751E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013355 -0.000012013 0.000004751 2 6 -0.000019026 -0.000001326 0.000042702 3 6 -0.000007881 -0.000001456 -0.000012077 4 6 -0.000009629 0.000001809 -0.000026622 5 6 0.000015725 0.000005321 -0.000001363 6 6 -0.000005460 -0.000009856 0.000045228 7 1 -0.000006810 -0.000003725 0.000001847 8 1 -0.000001031 -0.000002784 0.000001555 9 1 0.000005510 0.000001914 -0.000004122 10 1 -0.000007886 -0.000001706 -0.000006055 11 1 0.000006384 0.000004074 0.000000042 12 1 -0.000000015 0.000000279 0.000000014 13 1 -0.000001173 -0.000000674 0.000004446 14 1 -0.000003004 0.000002788 0.000010557 15 6 0.000003367 -0.000023357 0.000024369 16 6 0.000000722 -0.000000985 -0.000099911 17 6 0.000025376 0.000051456 0.000058807 18 6 0.000020284 -0.000042740 -0.000020778 19 8 -0.000024700 0.000029644 -0.000001430 20 8 0.000005374 0.000006717 -0.000016811 21 8 -0.000027372 0.000007946 -0.000017298 22 1 0.000008936 -0.000009106 0.000032899 23 1 0.000008953 -0.000002221 -0.000020749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099911 RMS 0.000021436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041308 RMS 0.000010380 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06739 0.00114 0.00351 0.00846 0.00928 Eigenvalues --- 0.01178 0.01229 0.01307 0.01890 0.02283 Eigenvalues --- 0.02489 0.02846 0.03003 0.03409 0.03698 Eigenvalues --- 0.04052 0.04123 0.04384 0.04442 0.04841 Eigenvalues --- 0.05038 0.05452 0.05938 0.06210 0.06771 Eigenvalues --- 0.08294 0.09025 0.09308 0.10144 0.11191 Eigenvalues --- 0.11353 0.12190 0.12808 0.13600 0.15455 Eigenvalues --- 0.16145 0.17252 0.18439 0.19714 0.27228 Eigenvalues --- 0.29373 0.31855 0.34401 0.36435 0.38600 Eigenvalues --- 0.39204 0.39294 0.39881 0.40075 0.40532 Eigenvalues --- 0.40966 0.41298 0.43638 0.44129 0.46639 Eigenvalues --- 0.49259 0.50451 0.52935 0.58242 0.67104 Eigenvalues --- 0.72211 0.83606 1.098161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D50 D76 D81 1 0.53989 0.47667 0.14575 -0.14541 0.14238 D38 D87 D88 D79 D51 1 -0.14234 0.13958 0.13457 -0.13322 0.12815 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01981 -0.10745 0.00002 -0.06739 2 R2 -0.02365 0.08738 -0.00001 0.00114 3 R3 0.00391 0.00282 0.00000 0.00351 4 R4 0.05571 -0.01843 -0.00001 0.00846 5 R5 0.00578 0.00108 0.00000 0.00928 6 R6 -0.02612 0.53989 0.00000 0.01178 7 R7 0.07174 0.00282 -0.00001 0.01229 8 R8 0.00895 0.00506 0.00000 0.01307 9 R9 0.00886 -0.00092 0.00001 0.01890 10 R10 0.02401 -0.02318 0.00000 0.02283 11 R11 0.00894 0.00715 0.00000 0.02489 12 R12 -0.01164 -0.00740 0.00000 0.02846 13 R13 0.01787 -0.11369 -0.00001 0.03003 14 R14 0.00577 -0.00352 0.00000 0.03409 15 R15 0.06649 0.47667 0.00000 0.03698 16 R16 0.00392 0.00505 0.00000 0.04052 17 R17 0.44598 0.05060 0.00000 0.04123 18 R18 0.03270 0.01134 0.00000 0.04384 19 R19 0.03227 0.00591 0.00000 0.04442 20 R20 -0.07811 -0.00593 -0.00001 0.04841 21 R21 -0.04053 -0.09602 -0.00001 0.05038 22 R22 0.00487 -0.00386 0.00001 0.05452 23 R23 0.01951 -0.00582 0.00001 0.05938 24 R24 0.01292 -0.02221 0.00000 0.06210 25 R25 0.01734 0.01381 0.00000 0.06771 26 R26 -0.08749 0.10702 0.00001 0.08294 27 A1 -0.00935 0.01318 0.00001 0.09025 28 A2 0.00091 0.02373 0.00001 0.09308 29 A3 0.00604 -0.03793 0.00000 0.10144 30 A4 -0.03577 0.03653 0.00000 0.11191 31 A5 -0.00991 0.00511 0.00001 0.11353 32 A6 0.06457 -0.07271 -0.00001 0.12190 33 A7 0.00131 0.00564 0.00000 0.12808 34 A8 0.06755 -0.04929 -0.00003 0.13600 35 A9 -0.01884 0.00173 -0.00003 0.15455 36 A10 -0.03595 0.00973 0.00001 0.16145 37 A11 0.00739 -0.02832 0.00004 0.17252 38 A12 0.00992 0.01780 0.00003 0.18439 39 A13 0.00689 -0.01924 0.00001 0.19714 40 A14 0.01673 0.00950 0.00007 0.27228 41 A15 -0.00332 0.00919 -0.00002 0.29373 42 A16 -0.02477 0.01795 -0.00001 0.31855 43 A17 0.00692 -0.02420 0.00000 0.34401 44 A18 0.03494 0.02165 0.00003 0.36435 45 A19 0.00654 -0.00849 0.00002 0.38600 46 A20 -0.01849 0.00891 0.00000 0.39204 47 A21 -0.00445 -0.01960 -0.00001 0.39294 48 A22 -0.03036 0.04113 0.00001 0.39881 49 A23 -0.00871 -0.00820 0.00001 0.40075 50 A24 0.07247 -0.04440 0.00001 0.40532 51 A25 -0.00669 0.02836 0.00001 0.40966 52 A26 0.06027 -0.03461 0.00000 0.41298 53 A27 -0.01538 -0.07997 0.00000 0.43638 54 A28 -0.01107 0.01909 -0.00002 0.44129 55 A29 0.00651 -0.04094 0.00003 0.46639 56 A30 0.00280 0.02510 -0.00002 0.49259 57 A31 -0.00614 0.05733 -0.00004 0.50451 58 A32 -0.04240 -0.01651 -0.00002 0.52935 59 A33 0.04030 -0.00240 0.00002 0.58242 60 A34 0.00216 0.01943 -0.00001 0.67104 61 A35 0.10053 -0.00206 0.00004 0.72211 62 A36 0.02753 0.01506 0.00003 0.83606 63 A37 0.04036 -0.09669 0.00000 1.09816 64 A38 0.02132 0.01957 0.000001000.00000 65 A39 -0.09446 0.02740 0.000001000.00000 66 A40 -0.01306 -0.00078 0.000001000.00000 67 A41 -0.03390 -0.05438 0.000001000.00000 68 A42 0.13273 -0.03404 0.000001000.00000 69 A43 0.10261 -0.07730 0.000001000.00000 70 A44 0.02185 0.01555 0.000001000.00000 71 A45 -0.05010 0.06241 0.000001000.00000 72 A46 -0.07423 0.00551 0.000001000.00000 73 A47 -0.03282 -0.00844 0.000001000.00000 74 A48 0.03009 -0.00152 0.000001000.00000 75 A49 0.00266 0.00999 0.000001000.00000 76 A50 0.03244 -0.01008 0.000001000.00000 77 A51 -0.07673 0.05521 0.000001000.00000 78 D1 0.14570 -0.11600 0.000001000.00000 79 D2 0.01996 0.01957 0.000001000.00000 80 D3 0.03520 -0.02218 0.000001000.00000 81 D4 0.13031 -0.12654 0.000001000.00000 82 D5 0.00458 0.00903 0.000001000.00000 83 D6 0.01981 -0.03272 0.000001000.00000 84 D7 -0.00514 -0.01282 0.000001000.00000 85 D8 -0.01654 0.01133 0.000001000.00000 86 D9 0.01069 -0.00852 0.000001000.00000 87 D10 -0.00071 0.01563 0.000001000.00000 88 D11 -0.12770 0.10844 0.000001000.00000 89 D12 -0.13637 0.07068 0.000001000.00000 90 D13 -0.13102 0.07517 0.000001000.00000 91 D14 -0.00438 -0.02181 0.000001000.00000 92 D15 -0.01305 -0.05958 0.000001000.00000 93 D16 -0.00770 -0.05509 0.000001000.00000 94 D17 -0.01850 0.00084 0.000001000.00000 95 D18 -0.02717 -0.03692 0.000001000.00000 96 D19 -0.02182 -0.03243 0.000001000.00000 97 D20 -0.09320 0.00917 0.000001000.00000 98 D21 -0.01993 0.03449 0.000001000.00000 99 D22 -0.01252 -0.00011 0.000001000.00000 100 D23 -0.08041 -0.00646 0.000001000.00000 101 D24 -0.00714 0.01886 0.000001000.00000 102 D25 0.00027 -0.01574 0.000001000.00000 103 D26 -0.09229 -0.00251 0.000001000.00000 104 D27 -0.01902 0.02281 0.000001000.00000 105 D28 -0.01162 -0.01178 0.000001000.00000 106 D29 -0.00566 0.01704 0.000001000.00000 107 D30 -0.00857 0.00095 0.000001000.00000 108 D31 0.00982 -0.02437 0.000001000.00000 109 D32 0.00344 0.06015 0.000001000.00000 110 D33 0.00053 0.04405 0.000001000.00000 111 D34 0.01892 0.01874 0.000001000.00000 112 D35 -0.00599 0.05480 0.000001000.00000 113 D36 -0.00890 0.03870 0.000001000.00000 114 D37 0.00949 0.01338 0.000001000.00000 115 D38 0.13693 -0.14234 0.000001000.00000 116 D39 0.00998 0.03193 0.000001000.00000 117 D40 0.02869 -0.08311 0.000001000.00000 118 D41 0.13917 -0.11724 0.000001000.00000 119 D42 0.01222 0.05703 0.000001000.00000 120 D43 0.03093 -0.05800 0.000001000.00000 121 D44 0.15049 -0.09394 0.000001000.00000 122 D45 0.02354 0.08034 0.000001000.00000 123 D46 0.04225 -0.03470 0.000001000.00000 124 D47 -0.07356 0.00978 0.000001000.00000 125 D48 -0.05359 -0.03498 0.000001000.00000 126 D49 -0.04946 -0.01866 0.000001000.00000 127 D50 -0.14454 0.14575 0.000001000.00000 128 D51 -0.13346 0.12815 0.000001000.00000 129 D52 -0.01214 -0.02716 0.000001000.00000 130 D53 -0.00106 -0.04476 0.000001000.00000 131 D54 -0.02963 0.08161 0.000001000.00000 132 D55 -0.01855 0.06401 0.000001000.00000 133 D56 0.00447 0.03613 0.000001000.00000 134 D57 0.07214 0.02210 0.000001000.00000 135 D58 0.02624 0.01038 0.000001000.00000 136 D59 0.01164 0.00835 0.000001000.00000 137 D60 0.07931 -0.00568 0.000001000.00000 138 D61 0.03341 -0.01741 0.000001000.00000 139 D62 0.00767 0.00524 0.000001000.00000 140 D63 0.07534 -0.00879 0.000001000.00000 141 D64 0.02944 -0.02051 0.000001000.00000 142 D65 0.16622 -0.06163 0.000001000.00000 143 D66 0.10697 -0.00360 0.000001000.00000 144 D67 0.02995 -0.02534 0.000001000.00000 145 D68 0.19450 -0.11303 0.000001000.00000 146 D69 0.11553 0.06821 0.000001000.00000 147 D70 0.03851 0.04647 0.000001000.00000 148 D71 0.20306 -0.04122 0.000001000.00000 149 D72 -0.04044 0.00048 0.000001000.00000 150 D73 -0.04751 -0.05627 0.000001000.00000 151 D74 0.00345 -0.02832 0.000001000.00000 152 D75 -0.14142 0.02602 0.000001000.00000 153 D76 0.08835 -0.14541 0.000001000.00000 154 D77 0.13724 -0.01614 0.000001000.00000 155 D78 -0.00762 0.03821 0.000001000.00000 156 D79 0.22214 -0.13322 0.000001000.00000 157 D80 -0.06619 0.08803 0.000001000.00000 158 D81 -0.21106 0.14238 0.000001000.00000 159 D82 0.01871 -0.02905 0.000001000.00000 160 D83 -0.04005 0.02888 0.000001000.00000 161 D84 -0.02990 0.02387 0.000001000.00000 162 D85 -0.01698 -0.03926 0.000001000.00000 163 D86 -0.00682 -0.04428 0.000001000.00000 164 D87 -0.22511 0.13958 0.000001000.00000 165 D88 -0.21495 0.13457 0.000001000.00000 166 D89 -0.14624 0.10005 0.000001000.00000 167 D90 0.08671 -0.09786 0.000001000.00000 168 D91 0.03560 0.02333 0.000001000.00000 169 D92 0.02779 0.02725 0.000001000.00000 RFO step: Lambda0=5.426108042D-09 Lambda=-1.02192252D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042175 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 -0.00001 0.00000 -0.00003 -0.00003 2.63252 R2 2.64043 0.00001 0.00000 -0.00004 -0.00004 2.64039 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.81670 -0.00001 0.00000 0.00000 0.00000 2.81670 R5 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 R6 4.08543 0.00003 0.00000 0.00012 0.00012 4.08555 R7 2.87800 -0.00001 0.00000 -0.00001 -0.00001 2.87799 R8 2.12806 0.00000 0.00000 0.00000 0.00000 2.12806 R9 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R10 2.81669 -0.00001 0.00000 0.00000 0.00000 2.81669 R11 2.12804 0.00000 0.00000 -0.00001 -0.00001 2.12803 R12 2.12111 -0.00001 0.00000 0.00001 0.00001 2.12113 R13 2.63237 0.00003 0.00000 0.00007 0.00007 2.63243 R14 2.08316 0.00000 0.00000 0.00001 0.00001 2.08316 R15 4.08721 0.00004 0.00000 -0.00039 -0.00039 4.08682 R16 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 R17 4.21879 -0.00002 0.00000 -0.00140 -0.00140 4.21738 R18 2.81431 0.00001 0.00000 -0.00004 -0.00004 2.81428 R19 2.66249 0.00002 0.00000 0.00010 0.00010 2.66259 R20 2.30655 0.00000 0.00000 -0.00001 -0.00001 2.30654 R21 2.66157 0.00002 0.00000 0.00011 0.00011 2.66167 R22 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R23 2.81411 0.00003 0.00000 0.00004 0.00004 2.81415 R24 2.06529 0.00000 0.00000 0.00002 0.00002 2.06531 R25 2.66265 -0.00002 0.00000 -0.00012 -0.00012 2.66252 R26 2.30651 0.00003 0.00000 0.00006 0.00006 2.30657 A1 2.06326 0.00000 0.00000 0.00000 0.00000 2.06325 A2 2.10716 0.00000 0.00000 0.00001 0.00001 2.10717 A3 2.10011 0.00000 0.00000 0.00001 0.00001 2.10012 A4 2.09285 0.00000 0.00000 -0.00006 -0.00006 2.09279 A5 2.09386 0.00000 0.00000 0.00002 0.00002 2.09388 A6 1.68835 0.00003 0.00000 0.00019 0.00019 1.68854 A7 2.02917 0.00000 0.00000 0.00001 0.00001 2.02918 A8 1.65582 -0.00002 0.00000 -0.00009 -0.00009 1.65573 A9 1.71109 -0.00001 0.00000 -0.00002 -0.00002 1.71107 A10 1.98199 0.00001 0.00000 -0.00002 -0.00002 1.98197 A11 1.87536 -0.00001 0.00000 0.00000 0.00000 1.87535 A12 1.92137 0.00000 0.00000 0.00001 0.00001 1.92137 A13 1.90375 0.00000 0.00000 0.00000 0.00000 1.90376 A14 1.91892 0.00000 0.00000 0.00000 0.00000 1.91891 A15 1.85776 0.00000 0.00000 0.00002 0.00002 1.85778 A16 1.98204 0.00000 0.00000 0.00001 0.00001 1.98206 A17 1.90379 0.00000 0.00000 0.00000 0.00000 1.90379 A18 1.91888 0.00000 0.00000 -0.00001 -0.00001 1.91886 A19 1.87556 0.00000 0.00000 0.00002 0.00002 1.87558 A20 1.92120 0.00001 0.00000 -0.00006 -0.00006 1.92114 A21 1.85767 0.00000 0.00000 0.00004 0.00004 1.85771 A22 2.09324 0.00000 0.00000 0.00004 0.00004 2.09328 A23 2.02907 0.00000 0.00000 -0.00003 -0.00003 2.02904 A24 1.65542 -0.00002 0.00000 -0.00021 -0.00021 1.65521 A25 2.09400 0.00000 0.00000 -0.00006 -0.00006 2.09395 A26 1.68778 0.00003 0.00000 0.00016 0.00016 1.68794 A27 1.71095 0.00000 0.00000 0.00016 0.00016 1.71111 A28 2.06333 -0.00001 0.00000 0.00000 0.00000 2.06333 A29 2.10009 0.00000 0.00000 0.00003 0.00003 2.10012 A30 2.10714 0.00000 0.00000 -0.00002 -0.00002 2.10712 A31 1.74444 0.00001 0.00000 0.00048 0.00048 1.74493 A32 1.90274 0.00000 0.00000 -0.00004 -0.00004 1.90270 A33 2.35201 0.00000 0.00000 -0.00002 -0.00002 2.35199 A34 2.02840 0.00000 0.00000 0.00005 0.00005 2.02845 A35 1.74503 0.00001 0.00000 0.00001 0.00001 1.74504 A36 1.87792 0.00000 0.00000 -0.00006 -0.00006 1.87786 A37 1.54751 -0.00001 0.00000 -0.00018 -0.00018 1.54733 A38 1.86739 0.00000 0.00000 0.00007 0.00007 1.86745 A39 2.10328 0.00000 0.00000 0.00004 0.00004 2.10332 A40 2.20151 0.00001 0.00000 0.00002 0.00002 2.20153 A41 1.87728 -0.00001 0.00000 0.00005 0.00005 1.87733 A42 1.74535 0.00002 0.00000 0.00032 0.00032 1.74567 A43 1.54621 0.00001 0.00000 0.00010 0.00010 1.54632 A44 1.86762 -0.00001 0.00000 -0.00012 -0.00012 1.86750 A45 2.20199 0.00000 0.00000 -0.00007 -0.00007 2.20192 A46 2.10344 0.00000 0.00000 -0.00003 -0.00003 2.10341 A47 1.90264 0.00001 0.00000 0.00011 0.00011 1.90275 A48 2.35206 0.00001 0.00000 0.00004 0.00004 2.35211 A49 2.02844 -0.00002 0.00000 -0.00015 -0.00015 2.02829 A50 1.88435 0.00000 0.00000 -0.00002 -0.00002 1.88433 A51 1.82525 0.00000 0.00000 -0.00031 -0.00031 1.82494 D1 0.58810 0.00000 0.00000 0.00007 0.00007 0.58817 D2 -2.95360 -0.00001 0.00000 -0.00002 -0.00002 -2.95362 D3 -1.15007 0.00001 0.00000 0.00007 0.00007 -1.15000 D4 -2.72324 0.00000 0.00000 0.00022 0.00022 -2.72301 D5 0.01825 0.00000 0.00000 0.00013 0.00013 0.01838 D6 1.82177 0.00001 0.00000 0.00023 0.00023 1.82200 D7 -0.00020 0.00000 0.00000 0.00022 0.00022 0.00002 D8 2.97251 0.00000 0.00000 0.00031 0.00031 2.97282 D9 -2.97276 0.00000 0.00000 0.00006 0.00006 -2.97269 D10 -0.00005 0.00000 0.00000 0.00016 0.00016 0.00011 D11 -0.56309 0.00000 0.00000 -0.00058 -0.00058 -0.56367 D12 1.54385 -0.00001 0.00000 -0.00059 -0.00059 1.54326 D13 -2.72309 -0.00001 0.00000 -0.00057 -0.00057 -2.72366 D14 2.96429 0.00000 0.00000 -0.00050 -0.00050 2.96379 D15 -1.21196 0.00000 0.00000 -0.00051 -0.00051 -1.21247 D16 0.80428 0.00000 0.00000 -0.00049 -0.00049 0.80380 D17 1.19361 0.00002 0.00000 -0.00043 -0.00043 1.19318 D18 -2.98263 0.00001 0.00000 -0.00044 -0.00044 -2.98307 D19 -0.96639 0.00001 0.00000 -0.00042 -0.00042 -0.96681 D20 -0.94322 0.00000 0.00000 -0.00047 -0.00047 -0.94368 D21 1.00352 0.00000 0.00000 -0.00041 -0.00041 1.00311 D22 -3.05097 0.00000 0.00000 -0.00048 -0.00048 -3.05144 D23 -3.05387 -0.00001 0.00000 -0.00042 -0.00042 -3.05429 D24 -1.10714 0.00000 0.00000 -0.00036 -0.00036 -1.10750 D25 1.12156 0.00000 0.00000 -0.00043 -0.00043 1.12113 D26 1.17991 0.00000 0.00000 -0.00041 -0.00041 1.17951 D27 3.12665 0.00000 0.00000 -0.00035 -0.00035 3.12630 D28 -0.92784 0.00000 0.00000 -0.00042 -0.00042 -0.92825 D29 0.00124 0.00000 0.00000 0.00075 0.00075 0.00199 D30 2.09244 -0.00001 0.00000 0.00079 0.00079 2.09322 D31 -2.15989 -0.00001 0.00000 0.00082 0.00082 -2.15907 D32 -2.08964 0.00000 0.00000 0.00076 0.00076 -2.08887 D33 0.00156 -0.00001 0.00000 0.00080 0.00080 0.00236 D34 2.03242 -0.00001 0.00000 0.00084 0.00084 2.03326 D35 2.16258 0.00000 0.00000 0.00074 0.00074 2.16332 D36 -2.02941 -0.00001 0.00000 0.00078 0.00078 -2.02863 D37 0.00145 -0.00001 0.00000 0.00082 0.00082 0.00226 D38 0.56106 0.00001 0.00000 -0.00053 -0.00053 0.56053 D39 -2.96510 -0.00001 0.00000 -0.00066 -0.00066 -2.96575 D40 -1.19480 -0.00001 0.00000 -0.00060 -0.00060 -1.19540 D41 -1.54611 0.00001 0.00000 -0.00055 -0.00055 -1.54666 D42 1.21092 0.00000 0.00000 -0.00068 -0.00068 1.21024 D43 2.98122 -0.00001 0.00000 -0.00062 -0.00062 2.98060 D44 2.72092 0.00001 0.00000 -0.00058 -0.00058 2.72034 D45 -0.80523 0.00000 0.00000 -0.00071 -0.00071 -0.80594 D46 0.96506 -0.00001 0.00000 -0.00065 -0.00065 0.96441 D47 1.60694 0.00000 0.00000 0.00053 0.00053 1.60747 D48 -0.58921 -0.00001 0.00000 0.00056 0.00056 -0.58865 D49 -2.61662 -0.00001 0.00000 0.00054 0.00054 -2.61608 D50 -0.58717 -0.00001 0.00000 0.00001 0.00001 -0.58717 D51 2.72401 0.00000 0.00000 -0.00009 -0.00009 2.72392 D52 2.95332 0.00000 0.00000 0.00014 0.00014 2.95345 D53 -0.01869 0.00001 0.00000 0.00004 0.00004 -0.01865 D54 1.15026 -0.00001 0.00000 -0.00014 -0.00014 1.15013 D55 -1.82174 -0.00001 0.00000 -0.00024 -0.00024 -1.82197 D56 1.10595 0.00001 0.00000 -0.00023 -0.00023 1.10572 D57 3.05287 0.00000 0.00000 -0.00021 -0.00021 3.05265 D58 -1.12263 0.00000 0.00000 -0.00020 -0.00020 -1.12283 D59 -1.00494 0.00001 0.00000 -0.00026 -0.00026 -1.00519 D60 0.94199 0.00001 0.00000 -0.00024 -0.00024 0.94174 D61 3.04968 0.00001 0.00000 -0.00023 -0.00023 3.04945 D62 -3.12805 0.00001 0.00000 -0.00027 -0.00027 -3.12832 D63 -1.18113 0.00000 0.00000 -0.00026 -0.00026 -1.18139 D64 0.92656 0.00000 0.00000 -0.00025 -0.00025 0.92632 D65 -0.35283 0.00000 0.00000 -0.00074 -0.00074 -0.35357 D66 1.94896 0.00001 0.00000 -0.00010 -0.00010 1.94886 D67 -0.00599 0.00001 0.00000 -0.00006 -0.00006 -0.00605 D68 -2.68707 0.00000 0.00000 -0.00031 -0.00031 -2.68737 D69 -1.20229 -0.00001 0.00000 -0.00041 -0.00041 -1.20270 D70 3.12595 -0.00001 0.00000 -0.00037 -0.00037 3.12558 D71 0.44487 -0.00001 0.00000 -0.00062 -0.00062 0.44425 D72 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D73 -3.12483 0.00001 0.00000 0.00025 0.00025 -3.12458 D74 0.00078 0.00000 0.00000 0.00041 0.00041 0.00119 D75 -1.86141 -0.00002 0.00000 0.00008 0.00008 -1.86133 D76 1.77229 0.00000 0.00000 0.00055 0.00055 1.77284 D77 1.86276 0.00001 0.00000 0.00042 0.00042 1.86318 D78 0.00058 -0.00001 0.00000 0.00009 0.00009 0.00067 D79 -2.64891 0.00001 0.00000 0.00056 0.00056 -2.64834 D80 -1.77276 0.00002 0.00000 0.00069 0.00069 -1.77206 D81 2.64824 0.00000 0.00000 0.00036 0.00036 2.64861 D82 -0.00124 0.00002 0.00000 0.00084 0.00084 -0.00041 D83 -1.94945 0.00001 0.00000 -0.00024 -0.00024 -1.94968 D84 1.20206 0.00001 0.00000 -0.00019 -0.00019 1.20187 D85 0.00500 0.00001 0.00000 -0.00009 -0.00009 0.00491 D86 -3.12667 0.00001 0.00000 -0.00005 -0.00005 -3.12672 D87 2.68789 -0.00001 0.00000 -0.00054 -0.00054 2.68735 D88 -0.44379 -0.00001 0.00000 -0.00050 -0.00050 -0.44429 D89 -1.25692 0.00000 0.00000 0.00031 0.00031 -1.25661 D90 2.43678 0.00003 0.00000 0.00087 0.00087 2.43764 D91 -0.00875 0.00000 0.00000 0.00005 0.00005 -0.00870 D92 3.12499 -0.00001 0.00000 0.00002 0.00002 3.12501 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001910 0.001800 NO RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-4.838202D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571413 1.137233 0.463106 2 6 0 -0.271278 1.139966 -0.037170 3 6 0 0.633653 2.288677 0.251376 4 6 0 -0.093711 3.621310 0.371626 5 6 0 -1.568015 3.514889 0.179839 6 6 0 -2.238828 2.359669 0.574798 7 1 0 0.083587 4.046005 1.399398 8 1 0 0.337116 4.359628 -0.355816 9 1 0 1.160499 2.068028 1.221889 10 1 0 1.431738 2.357646 -0.534838 11 1 0 0.217786 0.188968 -0.304821 12 1 0 -2.114768 0.191732 0.612041 13 1 0 -3.313107 2.386644 0.812692 14 1 0 -2.117460 4.465927 0.085830 15 6 0 -1.789698 0.773414 -2.396918 16 6 0 -0.769599 1.796589 -2.035839 17 6 0 -1.443587 3.028263 -1.923674 18 6 0 -2.880435 2.766380 -2.214467 19 8 0 -3.050937 1.394841 -2.488219 20 8 0 -1.761050 -0.424990 -2.626696 21 8 0 -3.885644 3.456451 -2.270926 22 1 0 0.278043 1.658196 -2.314771 23 1 0 -1.013081 4.017310 -2.099510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393067 0.000000 3 C 2.496592 1.490535 0.000000 4 C 2.891818 2.521053 1.522967 0.000000 5 C 2.394473 2.714568 2.521122 1.490530 0.000000 6 C 1.397236 2.394459 2.891503 2.496907 1.393024 7 H 3.475144 3.261091 2.169960 1.126107 2.120660 8 H 3.833660 3.292096 2.178406 1.122452 2.151751 9 H 2.984205 2.120498 1.126121 2.169948 3.259457 10 H 3.391786 2.151901 1.122420 2.178421 3.293705 11 H 2.165676 1.102370 2.211578 3.512204 3.806013 12 H 1.100631 2.172344 3.475784 3.988041 3.395455 13 H 2.171805 3.395467 3.987680 3.476125 2.172276 14 H 3.394217 3.805987 3.512328 2.211474 1.102361 15 C 2.891323 2.829907 3.896423 4.318763 3.768887 16 C 2.705991 2.161980 2.728117 3.095532 2.915348 17 C 3.047795 2.915283 3.097218 2.728053 2.162651 18 C 3.396624 3.767432 4.319421 3.896743 2.831150 19 O 3.311445 3.714715 4.677662 4.677719 3.716476 20 O 3.467474 3.372559 4.624055 5.304949 4.841131 21 O 4.267244 4.839361 5.305634 4.624826 3.373584 22 H 3.377645 2.399538 2.666284 3.347945 3.616395 23 H 3.895328 3.616991 3.350607 2.666190 2.399128 6 7 8 9 10 6 C 0.000000 7 H 2.986186 0.000000 8 H 3.391366 1.800948 0.000000 9 H 3.472637 2.259123 2.901472 0.000000 10 H 3.834625 2.899885 2.288706 1.800982 0.000000 11 H 3.394205 4.218898 4.172678 2.598157 2.495946 12 H 2.171803 4.506453 4.931515 3.823582 4.310941 13 H 1.100634 3.825602 4.310708 4.503566 4.932568 14 H 2.165674 2.597384 2.496256 4.217293 4.174552 15 C 3.398385 5.350800 4.642237 4.845148 4.044105 16 C 3.048134 4.193883 3.258291 3.796282 2.722807 17 C 2.705881 3.796165 2.720591 4.194983 3.262835 18 C 2.890860 4.845914 4.042976 5.350269 4.645756 19 O 3.312474 5.653979 4.981566 5.652811 4.983680 20 O 4.269914 6.293005 5.696644 5.437113 4.723645 21 O 3.465989 5.438166 4.723883 6.292141 5.700520 22 H 3.895678 4.419784 3.337472 3.668059 2.233473 23 H 3.376708 3.666860 2.231744 4.422199 3.343624 11 12 13 14 15 11 H 0.000000 12 H 2.506283 0.000000 13 H 4.306486 2.508768 0.000000 14 H 4.888595 4.306466 2.506256 0.000000 15 C 2.957777 3.081859 3.901908 4.461628 0.000000 16 C 2.560430 3.375843 3.864159 3.666548 1.489251 17 C 3.666394 3.863450 3.375571 2.561072 2.329828 18 C 4.459683 3.899257 3.081411 2.960060 2.279234 19 O 4.111680 3.454778 3.456649 4.114448 1.408982 20 O 3.111887 3.315853 4.705694 5.604096 1.220570 21 O 5.601800 4.701690 3.313757 3.114453 3.406986 22 H 2.490414 4.054909 4.817470 4.402802 2.250587 23 H 4.403652 4.816770 4.053408 2.489302 3.348798 16 17 18 19 20 16 C 0.000000 17 C 1.408496 0.000000 18 C 2.329813 1.489186 0.000000 19 O 2.360201 2.360159 1.408947 0.000000 20 O 2.503497 3.538358 3.407022 2.234898 0.000000 21 O 3.538381 2.503512 1.220587 2.234768 4.439151 22 H 1.092936 2.234737 3.348748 3.343882 2.931699 23 H 2.234936 1.092917 2.250567 3.343845 4.535572 21 22 23 21 O 0.000000 22 H 4.535629 0.000000 23 H 2.931820 2.697917 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844551 -0.697193 1.436333 2 6 0 1.302260 -1.357132 0.298080 3 6 0 2.401887 -0.762811 -0.513891 4 6 0 2.402030 0.760154 -0.516360 5 6 0 1.304173 1.357434 0.295826 6 6 0 0.845562 0.700042 1.435136 7 1 0 3.376885 1.128846 -0.089934 8 1 0 2.352258 1.141296 -1.570946 9 1 0 3.375685 -1.130269 -0.083959 10 1 0 2.354433 -1.147406 -1.567296 11 1 0 1.151489 -2.444144 0.193711 12 1 0 0.346461 -1.251907 2.246016 13 1 0 0.348365 1.256860 2.243928 14 1 0 1.154837 2.444449 0.189529 15 6 0 -1.466829 -1.139620 -0.243408 16 6 0 -0.277047 -0.704384 -1.026258 17 6 0 -0.277261 0.704112 -1.026782 18 6 0 -1.466583 1.139614 -0.243503 19 8 0 -2.154706 0.000112 0.218183 20 8 0 -1.949309 -2.219545 0.057866 21 8 0 -1.948710 2.219605 0.058165 22 1 0 0.142571 -1.349154 -1.802596 23 1 0 0.142349 1.348762 -1.803198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578839 0.8583168 0.6510527 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 468.6399779288 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000100 -0.000040 0.000023 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) = -0.515046436977E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019339 -0.000009405 0.000017584 2 6 0.000010061 0.000000170 0.000011300 3 6 -0.000006530 -0.000000478 -0.000012457 4 6 -0.000006228 0.000006356 -0.000014748 5 6 0.000009720 -0.000009927 -0.000023155 6 6 0.000000337 -0.000002847 0.000042107 7 1 -0.000004548 -0.000002490 0.000001925 8 1 0.000002988 -0.000000233 0.000009846 9 1 0.000007213 0.000000906 -0.000003338 10 1 -0.000006004 -0.000000723 -0.000004813 11 1 0.000006042 0.000003911 0.000000550 12 1 -0.000001620 -0.000000920 -0.000002046 13 1 -0.000001636 -0.000000991 0.000000937 14 1 -0.000002006 0.000001875 0.000006625 15 6 -0.000009826 0.000009291 0.000003115 16 6 0.000002167 0.000011317 -0.000047588 17 6 0.000015311 0.000010058 0.000052938 18 6 -0.000044720 0.000027371 -0.000024545 19 8 0.000024517 -0.000039252 0.000003342 20 8 -0.000007196 0.000008664 -0.000005247 21 8 0.000025371 -0.000000884 -0.000008092 22 1 0.000002698 -0.000005543 0.000015446 23 1 0.000003226 -0.000006227 -0.000019684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052938 RMS 0.000015785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023229 RMS 0.000007652 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06626 0.00162 0.00336 0.00832 0.00927 Eigenvalues --- 0.01185 0.01228 0.01304 0.01864 0.02263 Eigenvalues --- 0.02474 0.02837 0.02980 0.03403 0.03697 Eigenvalues --- 0.04051 0.04127 0.04374 0.04438 0.04810 Eigenvalues --- 0.04989 0.05421 0.05933 0.06200 0.06756 Eigenvalues --- 0.08232 0.09014 0.09302 0.10140 0.11191 Eigenvalues --- 0.11349 0.12204 0.12774 0.13546 0.15410 Eigenvalues --- 0.16134 0.17075 0.18421 0.19712 0.26956 Eigenvalues --- 0.29357 0.31928 0.34400 0.36402 0.38589 Eigenvalues --- 0.39204 0.39283 0.39879 0.40064 0.40521 Eigenvalues --- 0.40964 0.41297 0.43641 0.44109 0.46593 Eigenvalues --- 0.49249 0.50352 0.52924 0.58218 0.67101 Eigenvalues --- 0.72152 0.83555 1.098421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R15 D81 D50 D76 1 0.54552 0.46875 0.14738 0.14527 -0.14310 D38 D87 D79 D4 D51 1 -0.14104 0.13642 -0.13240 -0.12908 0.12869 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01980 -0.10833 0.00000 -0.06626 2 R2 -0.02364 0.08704 0.00000 0.00162 3 R3 0.00391 0.00290 0.00000 0.00336 4 R4 0.05569 -0.01844 0.00000 0.00832 5 R5 0.00579 0.00102 0.00000 0.00927 6 R6 -0.02606 0.54552 0.00000 0.01185 7 R7 0.07172 0.00278 0.00000 0.01228 8 R8 0.00896 0.00498 0.00000 0.01304 9 R9 0.00887 -0.00071 0.00000 0.01864 10 R10 0.02402 -0.02253 0.00000 0.02263 11 R11 0.00894 0.00709 0.00001 0.02474 12 R12 -0.01166 -0.00692 0.00001 0.02837 13 R13 0.01788 -0.11374 0.00000 0.02980 14 R14 0.00577 -0.00348 0.00000 0.03403 15 R15 0.06653 0.46875 0.00000 0.03697 16 R16 0.00393 0.00502 0.00000 0.04051 17 R17 0.44598 0.05440 0.00000 0.04127 18 R18 0.03270 0.01108 -0.00001 0.04374 19 R19 0.03226 0.00764 0.00000 0.04438 20 R20 -0.07812 -0.00597 0.00000 0.04810 21 R21 -0.04051 -0.09596 0.00001 0.04989 22 R22 0.00487 -0.00435 0.00000 0.05421 23 R23 0.01953 -0.00663 0.00001 0.05933 24 R24 0.01294 -0.02202 0.00000 0.06200 25 R25 0.01732 0.01312 0.00000 0.06756 26 R26 -0.08750 0.10680 0.00001 0.08232 27 A1 -0.00935 0.01340 0.00000 0.09014 28 A2 0.00091 0.02382 0.00000 0.09302 29 A3 0.00604 -0.03800 0.00000 0.10140 30 A4 -0.03579 0.03811 0.00000 0.11191 31 A5 -0.00989 0.00475 0.00000 0.11349 32 A6 0.06458 -0.07689 0.00001 0.12204 33 A7 0.00130 0.00529 0.00000 0.12774 34 A8 0.06757 -0.04911 0.00001 0.13546 35 A9 -0.01885 0.00367 0.00000 0.15410 36 A10 -0.03596 0.01024 0.00000 0.16134 37 A11 0.00738 -0.02780 0.00004 0.17075 38 A12 0.00994 0.01730 0.00000 0.18421 39 A13 0.00690 -0.01841 0.00002 0.19712 40 A14 0.01673 0.00860 0.00001 0.26956 41 A15 -0.00332 0.00872 0.00000 0.29357 42 A16 -0.02476 0.01727 -0.00005 0.31928 43 A17 0.00693 -0.02441 0.00000 0.34400 44 A18 0.03490 0.02223 0.00002 0.36402 45 A19 0.00653 -0.00828 0.00001 0.38589 46 A20 -0.01847 0.00828 0.00000 0.39204 47 A21 -0.00444 -0.01878 0.00000 0.39283 48 A22 -0.03035 0.04149 0.00000 0.39879 49 A23 -0.00871 -0.00775 0.00001 0.40064 50 A24 0.07247 -0.04195 0.00000 0.40521 51 A25 -0.00670 0.02768 0.00000 0.40964 52 A26 0.06028 -0.03633 0.00000 0.41297 53 A27 -0.01539 -0.08090 0.00000 0.43641 54 A28 -0.01107 0.01911 -0.00001 0.44109 55 A29 0.00651 -0.04095 0.00000 0.46593 56 A30 0.00280 0.02493 -0.00001 0.49249 57 A31 -0.00607 0.05565 -0.00004 0.50352 58 A32 -0.04239 -0.01661 -0.00001 0.52924 59 A33 0.04030 -0.00210 0.00002 0.58218 60 A34 0.00215 0.01923 0.00000 0.67101 61 A35 0.10051 -0.00215 0.00003 0.72152 62 A36 0.02752 0.01251 -0.00001 0.83555 63 A37 0.04035 -0.09887 -0.00001 1.09842 64 A38 0.02133 0.01882 0.000001000.00000 65 A39 -0.09443 0.02869 0.000001000.00000 66 A40 -0.01303 0.00121 0.000001000.00000 67 A41 -0.03391 -0.05173 0.000001000.00000 68 A42 0.13275 -0.03746 0.000001000.00000 69 A43 0.10264 -0.07555 0.000001000.00000 70 A44 0.02182 0.01676 0.000001000.00000 71 A45 -0.05009 0.06044 0.000001000.00000 72 A46 -0.07433 0.00564 0.000001000.00000 73 A47 -0.03280 -0.00885 0.000001000.00000 74 A48 0.03010 -0.00067 0.000001000.00000 75 A49 0.00263 0.00958 0.000001000.00000 76 A50 0.03243 -0.01001 0.000001000.00000 77 A51 -0.07672 0.05517 0.000001000.00000 78 D1 0.14571 -0.12009 0.000001000.00000 79 D2 0.01997 0.01784 0.000001000.00000 80 D3 0.03519 -0.02432 0.000001000.00000 81 D4 0.13033 -0.12908 0.000001000.00000 82 D5 0.00458 0.00886 0.000001000.00000 83 D6 0.01981 -0.03331 0.000001000.00000 84 D7 -0.00512 -0.01102 0.000001000.00000 85 D8 -0.01653 0.01211 0.000001000.00000 86 D9 0.01071 -0.00827 0.000001000.00000 87 D10 -0.00070 0.01485 0.000001000.00000 88 D11 -0.12775 0.11329 0.000001000.00000 89 D12 -0.13642 0.07725 0.000001000.00000 90 D13 -0.13107 0.08120 0.000001000.00000 91 D14 -0.00442 -0.01921 0.000001000.00000 92 D15 -0.01309 -0.05526 0.000001000.00000 93 D16 -0.00774 -0.05130 0.000001000.00000 94 D17 -0.01853 0.00122 0.000001000.00000 95 D18 -0.02720 -0.03482 0.000001000.00000 96 D19 -0.02185 -0.03087 0.000001000.00000 97 D20 -0.09323 0.01324 0.000001000.00000 98 D21 -0.01997 0.03690 0.000001000.00000 99 D22 -0.01256 0.00307 0.000001000.00000 100 D23 -0.08044 -0.00332 0.000001000.00000 101 D24 -0.00717 0.02034 0.000001000.00000 102 D25 0.00023 -0.01349 0.000001000.00000 103 D26 -0.09231 0.00063 0.000001000.00000 104 D27 -0.01905 0.02429 0.000001000.00000 105 D28 -0.01164 -0.00955 0.000001000.00000 106 D29 -0.00562 0.01364 0.000001000.00000 107 D30 -0.00853 -0.00278 0.000001000.00000 108 D31 0.00986 -0.02689 0.000001000.00000 109 D32 0.00349 0.05518 0.000001000.00000 110 D33 0.00058 0.03876 0.000001000.00000 111 D34 0.01897 0.01465 0.000001000.00000 112 D35 -0.00595 0.05042 0.000001000.00000 113 D36 -0.00886 0.03400 0.000001000.00000 114 D37 0.00953 0.00989 0.000001000.00000 115 D38 0.13690 -0.14104 0.000001000.00000 116 D39 0.00995 0.03340 0.000001000.00000 117 D40 0.02864 -0.08133 0.000001000.00000 118 D41 0.13913 -0.11540 0.000001000.00000 119 D42 0.01219 0.05904 0.000001000.00000 120 D43 0.03088 -0.05569 0.000001000.00000 121 D44 0.15044 -0.09286 0.000001000.00000 122 D45 0.02349 0.08158 0.000001000.00000 123 D46 0.04218 -0.03315 0.000001000.00000 124 D47 -0.07357 0.00844 0.000001000.00000 125 D48 -0.05360 -0.03541 0.000001000.00000 126 D49 -0.04946 -0.01949 0.000001000.00000 127 D50 -0.14455 0.14527 0.000001000.00000 128 D51 -0.13346 0.12869 0.000001000.00000 129 D52 -0.01216 -0.02805 0.000001000.00000 130 D53 -0.00107 -0.04464 0.000001000.00000 131 D54 -0.02963 0.08306 0.000001000.00000 132 D55 -0.01854 0.06647 0.000001000.00000 133 D56 0.00445 0.03671 0.000001000.00000 134 D57 0.07211 0.02341 0.000001000.00000 135 D58 0.02620 0.01184 0.000001000.00000 136 D59 0.01162 0.00837 0.000001000.00000 137 D60 0.07928 -0.00493 0.000001000.00000 138 D61 0.03337 -0.01649 0.000001000.00000 139 D62 0.00765 0.00662 0.000001000.00000 140 D63 0.07530 -0.00668 0.000001000.00000 141 D64 0.02940 -0.01824 0.000001000.00000 142 D65 0.16619 -0.05731 0.000001000.00000 143 D66 0.10696 -0.00461 0.000001000.00000 144 D67 0.02994 -0.02330 0.000001000.00000 145 D68 0.19448 -0.11639 0.000001000.00000 146 D69 0.11551 0.06710 0.000001000.00000 147 D70 0.03849 0.04841 0.000001000.00000 148 D71 0.20303 -0.04468 0.000001000.00000 149 D72 -0.04043 -0.00233 0.000001000.00000 150 D73 -0.04750 -0.05900 0.000001000.00000 151 D74 0.00348 -0.02957 0.000001000.00000 152 D75 -0.14140 0.02702 0.000001000.00000 153 D76 0.08840 -0.14310 0.000001000.00000 154 D77 0.13725 -0.01887 0.000001000.00000 155 D78 -0.00762 0.03773 0.000001000.00000 156 D79 0.22218 -0.13240 0.000001000.00000 157 D80 -0.06615 0.09079 0.000001000.00000 158 D81 -0.21103 0.14738 0.000001000.00000 159 D82 0.01877 -0.02275 0.000001000.00000 160 D83 -0.04004 0.02575 0.000001000.00000 161 D84 -0.02990 0.01744 0.000001000.00000 162 D85 -0.01698 -0.04049 0.000001000.00000 163 D86 -0.00684 -0.04879 0.000001000.00000 164 D87 -0.22510 0.13642 0.000001000.00000 165 D88 -0.21496 0.12812 0.000001000.00000 166 D89 -0.14623 0.09370 0.000001000.00000 167 D90 0.08672 -0.10291 0.000001000.00000 168 D91 0.03560 0.02584 0.000001000.00000 169 D92 0.02780 0.03237 0.000001000.00000 RFO step: Lambda0=3.087901046D-10 Lambda=-4.87753745D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014619 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 0.00002 0.00000 0.00001 0.00001 2.63252 R2 2.64039 0.00000 0.00000 0.00001 0.00001 2.64041 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.81670 -0.00001 0.00000 0.00000 0.00000 2.81670 R5 2.08318 0.00000 0.00000 0.00000 0.00000 2.08317 R6 4.08555 0.00002 0.00000 0.00034 0.00034 4.08589 R7 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R8 2.12806 0.00000 0.00000 0.00000 0.00000 2.12806 R9 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R10 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R11 2.12803 0.00000 0.00000 0.00000 0.00000 2.12803 R12 2.12113 -0.00001 0.00000 -0.00001 -0.00001 2.12111 R13 2.63243 0.00002 0.00000 -0.00001 -0.00001 2.63243 R14 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R15 4.08682 0.00002 0.00000 -0.00014 -0.00014 4.08668 R16 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 R17 4.21738 -0.00001 0.00000 -0.00065 -0.00065 4.21674 R18 2.81428 0.00000 0.00000 -0.00002 -0.00002 2.81425 R19 2.66259 -0.00002 0.00000 -0.00008 -0.00008 2.66251 R20 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 R21 2.66167 0.00000 0.00000 -0.00005 -0.00005 2.66162 R22 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06534 R23 2.81415 0.00002 0.00000 0.00003 0.00003 2.81419 R24 2.06531 0.00000 0.00000 0.00001 0.00001 2.06533 R25 2.66252 0.00002 0.00000 0.00008 0.00008 2.66260 R26 2.30657 -0.00002 0.00000 -0.00003 -0.00003 2.30654 A1 2.06325 -0.00001 0.00000 -0.00001 -0.00001 2.06324 A2 2.10717 0.00000 0.00000 0.00001 0.00001 2.10718 A3 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A4 2.09279 0.00000 0.00000 0.00001 0.00001 2.09280 A5 2.09388 0.00000 0.00000 0.00003 0.00003 2.09391 A6 1.68854 0.00002 0.00000 0.00002 0.00002 1.68855 A7 2.02918 0.00000 0.00000 -0.00001 -0.00001 2.02918 A8 1.65573 -0.00002 0.00000 -0.00008 -0.00008 1.65565 A9 1.71107 0.00000 0.00000 -0.00001 -0.00001 1.71106 A10 1.98197 0.00000 0.00000 0.00001 0.00001 1.98197 A11 1.87535 0.00000 0.00000 0.00000 0.00000 1.87535 A12 1.92137 0.00000 0.00000 0.00001 0.00001 1.92138 A13 1.90376 0.00000 0.00000 0.00001 0.00001 1.90377 A14 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91891 A15 1.85778 0.00000 0.00000 -0.00002 -0.00002 1.85776 A16 1.98206 0.00000 0.00000 0.00000 0.00000 1.98205 A17 1.90379 0.00000 0.00000 0.00000 0.00000 1.90379 A18 1.91886 0.00000 0.00000 -0.00002 -0.00002 1.91884 A19 1.87558 0.00000 0.00000 0.00000 0.00000 1.87558 A20 1.92114 0.00001 0.00000 0.00001 0.00001 1.92116 A21 1.85771 0.00000 0.00000 0.00001 0.00001 1.85771 A22 2.09328 0.00000 0.00000 0.00002 0.00002 2.09331 A23 2.02904 0.00000 0.00000 -0.00003 -0.00003 2.02901 A24 1.65521 -0.00001 0.00000 -0.00012 -0.00012 1.65509 A25 2.09395 0.00000 0.00000 -0.00001 -0.00001 2.09393 A26 1.68794 0.00002 0.00000 0.00012 0.00012 1.68806 A27 1.71111 0.00000 0.00000 0.00004 0.00004 1.71116 A28 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 A29 2.10012 0.00000 0.00000 -0.00001 -0.00001 2.10011 A30 2.10712 0.00000 0.00000 0.00000 0.00000 2.10712 A31 1.74493 0.00000 0.00000 0.00020 0.00020 1.74513 A32 1.90270 0.00001 0.00000 0.00002 0.00002 1.90272 A33 2.35199 0.00000 0.00000 0.00004 0.00004 2.35203 A34 2.02845 -0.00001 0.00000 -0.00006 -0.00006 2.02839 A35 1.74504 0.00001 0.00000 0.00002 0.00002 1.74506 A36 1.87786 0.00000 0.00000 -0.00007 -0.00007 1.87779 A37 1.54733 -0.00001 0.00000 -0.00015 -0.00015 1.54718 A38 1.86745 0.00000 0.00000 -0.00001 -0.00001 1.86745 A39 2.10332 0.00000 0.00000 0.00005 0.00005 2.10337 A40 2.20153 0.00000 0.00000 0.00007 0.00007 2.20160 A41 1.87733 0.00000 0.00000 0.00007 0.00007 1.87739 A42 1.74567 0.00001 0.00000 0.00017 0.00017 1.74584 A43 1.54632 0.00001 0.00000 0.00009 0.00009 1.54641 A44 1.86750 0.00000 0.00000 0.00004 0.00004 1.86754 A45 2.20192 0.00000 0.00000 -0.00007 -0.00007 2.20184 A46 2.10341 -0.00001 0.00000 -0.00013 -0.00013 2.10328 A47 1.90275 -0.00001 0.00000 -0.00007 -0.00007 1.90268 A48 2.35211 -0.00001 0.00000 -0.00007 -0.00007 2.35204 A49 2.02829 0.00002 0.00000 0.00015 0.00015 2.02844 A50 1.88433 0.00000 0.00000 0.00002 0.00002 1.88435 A51 1.82494 0.00000 0.00000 -0.00011 -0.00011 1.82483 D1 0.58817 0.00000 0.00000 -0.00011 -0.00011 0.58806 D2 -2.95362 0.00000 0.00000 -0.00003 -0.00003 -2.95366 D3 -1.15000 0.00001 0.00000 -0.00003 -0.00003 -1.15003 D4 -2.72301 0.00000 0.00000 -0.00006 -0.00006 -2.72308 D5 0.01838 0.00000 0.00000 0.00001 0.00001 0.01839 D6 1.82200 0.00001 0.00000 0.00002 0.00002 1.82202 D7 0.00002 0.00000 0.00000 0.00020 0.00020 0.00021 D8 2.97282 0.00000 0.00000 0.00016 0.00016 2.97298 D9 -2.97269 0.00000 0.00000 0.00015 0.00015 -2.97255 D10 0.00011 0.00000 0.00000 0.00011 0.00011 0.00023 D11 -0.56367 0.00000 0.00000 -0.00013 -0.00013 -0.56379 D12 1.54326 0.00000 0.00000 -0.00011 -0.00011 1.54316 D13 -2.72366 0.00000 0.00000 -0.00013 -0.00013 -2.72379 D14 2.96379 0.00000 0.00000 -0.00021 -0.00021 2.96358 D15 -1.21247 0.00000 0.00000 -0.00019 -0.00019 -1.21266 D16 0.80380 0.00000 0.00000 -0.00021 -0.00021 0.80359 D17 1.19318 0.00001 0.00000 -0.00016 -0.00016 1.19303 D18 -2.98307 0.00001 0.00000 -0.00014 -0.00014 -2.98321 D19 -0.96681 0.00001 0.00000 -0.00016 -0.00016 -0.96697 D20 -0.94368 0.00000 0.00000 -0.00007 -0.00007 -0.94375 D21 1.00311 0.00000 0.00000 -0.00009 -0.00009 1.00302 D22 -3.05144 0.00000 0.00000 -0.00008 -0.00008 -3.05153 D23 -3.05429 0.00000 0.00000 -0.00006 -0.00006 -3.05435 D24 -1.10750 0.00000 0.00000 -0.00008 -0.00008 -1.10758 D25 1.12113 0.00000 0.00000 -0.00008 -0.00008 1.12106 D26 1.17951 0.00000 0.00000 -0.00003 -0.00003 1.17947 D27 3.12630 0.00000 0.00000 -0.00006 -0.00006 3.12625 D28 -0.92825 0.00000 0.00000 -0.00005 -0.00005 -0.92831 D29 0.00199 0.00000 0.00000 0.00025 0.00025 0.00224 D30 2.09322 -0.00001 0.00000 0.00025 0.00025 2.09347 D31 -2.15907 -0.00001 0.00000 0.00025 0.00025 -2.15882 D32 -2.08887 0.00000 0.00000 0.00024 0.00024 -2.08864 D33 0.00236 0.00000 0.00000 0.00024 0.00024 0.00260 D34 2.03326 -0.00001 0.00000 0.00024 0.00024 2.03350 D35 2.16332 0.00000 0.00000 0.00026 0.00026 2.16358 D36 -2.02863 0.00000 0.00000 0.00026 0.00026 -2.02837 D37 0.00226 -0.00001 0.00000 0.00026 0.00026 0.00252 D38 0.56053 0.00001 0.00000 -0.00018 -0.00018 0.56034 D39 -2.96575 0.00000 0.00000 -0.00024 -0.00024 -2.96599 D40 -1.19540 -0.00001 0.00000 -0.00026 -0.00026 -1.19566 D41 -1.54666 0.00001 0.00000 -0.00019 -0.00019 -1.54684 D42 1.21024 0.00000 0.00000 -0.00024 -0.00024 1.21000 D43 2.98060 -0.00001 0.00000 -0.00026 -0.00026 2.98034 D44 2.72034 0.00001 0.00000 -0.00020 -0.00020 2.72014 D45 -0.80594 0.00000 0.00000 -0.00026 -0.00026 -0.80620 D46 0.96441 0.00000 0.00000 -0.00028 -0.00028 0.96414 D47 1.60747 0.00000 0.00000 0.00017 0.00017 1.60764 D48 -0.58865 -0.00001 0.00000 0.00018 0.00018 -0.58847 D49 -2.61608 0.00000 0.00000 0.00017 0.00017 -2.61591 D50 -0.58717 -0.00001 0.00000 -0.00005 -0.00005 -0.58722 D51 2.72392 0.00000 0.00000 -0.00002 -0.00002 2.72390 D52 2.95345 0.00000 0.00000 0.00001 0.00001 2.95346 D53 -0.01865 0.00001 0.00000 0.00004 0.00004 -0.01860 D54 1.15013 -0.00001 0.00000 -0.00011 -0.00011 1.15002 D55 -1.82197 -0.00001 0.00000 -0.00008 -0.00008 -1.82205 D56 1.10572 0.00000 0.00000 0.00000 0.00000 1.10571 D57 3.05265 0.00001 0.00000 0.00012 0.00012 3.05278 D58 -1.12283 0.00001 0.00000 0.00002 0.00002 -1.12280 D59 -1.00519 0.00000 0.00000 -0.00003 -0.00003 -1.00522 D60 0.94174 0.00001 0.00000 0.00010 0.00010 0.94185 D61 3.04945 0.00000 0.00000 0.00000 0.00000 3.04945 D62 -3.12832 0.00000 0.00000 -0.00005 -0.00005 -3.12838 D63 -1.18139 0.00000 0.00000 0.00008 0.00008 -1.18131 D64 0.92632 0.00000 0.00000 -0.00002 -0.00002 0.92630 D65 -0.35357 0.00000 0.00000 -0.00020 -0.00020 -0.35377 D66 1.94886 0.00001 0.00000 0.00007 0.00007 1.94893 D67 -0.00605 0.00000 0.00000 0.00014 0.00014 -0.00591 D68 -2.68737 0.00000 0.00000 -0.00009 -0.00009 -2.68747 D69 -1.20270 0.00000 0.00000 0.00006 0.00006 -1.20264 D70 3.12558 0.00000 0.00000 0.00013 0.00013 3.12571 D71 0.44425 -0.00001 0.00000 -0.00010 -0.00010 0.44415 D72 0.00912 0.00000 0.00000 -0.00005 -0.00005 0.00907 D73 -3.12458 0.00001 0.00000 -0.00005 -0.00005 -3.12463 D74 0.00119 0.00000 0.00000 0.00008 0.00008 0.00127 D75 -1.86133 -0.00001 0.00000 -0.00015 -0.00015 -1.86148 D76 1.77284 0.00000 0.00000 0.00022 0.00022 1.77307 D77 1.86318 0.00001 0.00000 0.00007 0.00007 1.86325 D78 0.00067 -0.00001 0.00000 -0.00016 -0.00016 0.00051 D79 -2.64834 0.00001 0.00000 0.00022 0.00022 -2.64813 D80 -1.77206 0.00001 0.00000 0.00030 0.00030 -1.77176 D81 2.64861 -0.00001 0.00000 0.00007 0.00007 2.64868 D82 -0.00041 0.00001 0.00000 0.00045 0.00045 0.00004 D83 -1.94968 0.00001 0.00000 -0.00002 -0.00002 -1.94970 D84 1.20187 0.00001 0.00000 -0.00002 -0.00002 1.20185 D85 0.00491 0.00001 0.00000 0.00014 0.00014 0.00505 D86 -3.12672 0.00001 0.00000 0.00013 0.00013 -3.12659 D87 2.68735 -0.00001 0.00000 -0.00020 -0.00020 2.68715 D88 -0.44429 -0.00001 0.00000 -0.00020 -0.00020 -0.44449 D89 -1.25661 0.00000 0.00000 -0.00002 -0.00002 -1.25663 D90 2.43764 0.00002 0.00000 0.00036 0.00036 2.43800 D91 -0.00870 -0.00001 0.00000 -0.00005 -0.00005 -0.00875 D92 3.12501 -0.00001 0.00000 -0.00005 -0.00005 3.12496 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000734 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-2.423332D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 1.3952 1.5164 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3972 1.3948 1.3194 -DE/DX = 0.0 ! ! R3 R(1,12) 1.1006 1.07 1.0713 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4905 1.3946 1.5524 -DE/DX = 0.0 ! ! R5 R(2,11) 1.1024 1.07 1.0798 -DE/DX = 0.0 ! ! R6 R(2,16) 2.162 1.8757 1.5529 -DE/DX = 0.0 ! ! R7 R(3,4) 1.523 1.3954 1.5586 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1261 1.07 1.0814 -DE/DX = 0.0 ! ! R9 R(3,10) 1.1224 1.07 1.0832 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4905 1.3948 1.5524 -DE/DX = 0.0 ! ! R11 R(4,7) 1.1261 1.07 1.0814 -DE/DX = 0.0 ! ! R12 R(4,8) 1.1225 1.07 1.0832 -DE/DX = 0.0 ! ! R13 R(5,6) 1.393 1.3951 1.5164 -DE/DX = 0.0 ! ! R14 R(5,14) 1.1024 1.07 1.0798 -DE/DX = 0.0 ! ! R15 R(5,17) 2.1627 1.5715 1.4779 -DE/DX = 0.0 ! ! R16 R(6,13) 1.1006 1.07 1.0713 -DE/DX = 0.0 ! ! R17 R(8,23) 2.2317 0.907 2.3953 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4893 1.3795 1.5 -DE/DX = 0.0 ! ! R19 R(15,19) 1.409 1.3955 1.3841 -DE/DX = 0.0 ! ! R20 R(15,20) 1.2206 1.4501 1.1893 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4085 1.4481 1.5269 -DE/DX = 0.0 ! ! R22 R(16,22) 1.0929 1.07 1.0809 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4892 1.3796 1.5 -DE/DX = 0.0 ! ! R24 R(17,23) 1.0929 1.07 1.0809 -DE/DX = 0.0 ! ! R25 R(18,19) 1.4089 1.3953 1.3487 -DE/DX = 0.0 ! ! R26 R(18,21) 1.2206 1.48 1.1894 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.2157 120.0007 114.7167 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.732 119.9986 121.0336 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.3282 120.0008 124.2454 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9081 120.0083 107.5127 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.9704 119.9939 113.0138 -DE/DX = 0.0 ! ! A6 A(1,2,16) 96.7461 78.9071 106.6635 -DE/DX = 0.0 ! ! A7 A(3,2,11) 116.2636 119.9977 111.0087 -DE/DX = 0.0 ! ! A8 A(3,2,16) 94.8666 79.2257 108.5994 -DE/DX = 0.0 ! ! A9 A(11,2,16) 98.0369 112.2958 109.8534 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.5583 119.9926 109.3544 -DE/DX = 0.0 ! ! A11 A(2,3,9) 107.4497 107.1898 108.5462 -DE/DX = 0.0 ! ! A12 A(2,3,10) 110.0866 107.1882 110.1199 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.0772 107.1876 110.318 -DE/DX = 0.0 ! ! A14 A(4,3,10) 109.9457 107.1902 111.1646 -DE/DX = 0.0 ! ! A15 A(9,3,10) 106.4429 107.5465 107.2852 -DE/DX = 0.0 ! ! A16 A(3,4,5) 113.5634 119.9949 109.3543 -DE/DX = 0.0 ! ! A17 A(3,4,7) 109.079 107.1905 110.3169 -DE/DX = 0.0 ! ! A18 A(3,4,8) 109.9428 107.1898 111.1644 -DE/DX = 0.0 ! ! A19 A(5,4,7) 107.463 107.1906 108.5478 -DE/DX = 0.0 ! ! A20 A(5,4,8) 110.0734 107.1905 110.1203 -DE/DX = 0.0 ! ! A21 A(7,4,8) 106.4388 107.5371 107.2846 -DE/DX = 0.0 ! ! A22 A(4,5,6) 119.9364 120.0057 107.5136 -DE/DX = 0.0 ! ! A23 A(4,5,14) 116.2556 119.9945 111.011 -DE/DX = 0.0 ! ! A24 A(4,5,17) 94.8363 75.4629 107.5302 -DE/DX = 0.0 ! ! A25 A(6,5,14) 119.9744 119.9998 113.0118 -DE/DX = 0.0 ! ! A26 A(6,5,17) 96.7119 80.0941 106.109 -DE/DX = 0.0 ! ! A27 A(14,5,17) 98.0394 115.0313 111.3636 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.2198 119.9977 114.7176 -DE/DX = 0.0 ! ! A29 A(1,6,13) 120.328 120.006 124.2462 -DE/DX = 0.0 ! ! A30 A(5,6,13) 120.729 119.9963 121.0319 -DE/DX = 0.0 ! ! A31 A(4,8,23) 99.9768 86.0317 86.3829 -DE/DX = 0.0 ! ! A32 A(16,15,19) 109.0167 110.0855 96.7467 -DE/DX = 0.0 ! ! A33 A(16,15,20) 134.7593 125.4962 136.921 -DE/DX = 0.0 ! ! A34 A(19,15,20) 116.2219 122.3655 122.0087 -DE/DX = 0.0 ! ! A35 A(2,16,15) 99.9833 94.3695 134.9934 -DE/DX = 0.0 ! ! A36 A(2,16,17) 107.5935 99.7997 106.6474 -DE/DX = 0.0 ! ! A37 A(2,16,22) 88.6555 78.0973 101.81 -DE/DX = 0.0 ! ! A38 A(15,16,17) 106.9973 106.6442 116.6326 -DE/DX = 0.0 ! ! A39 A(15,16,22) 120.5116 126.6779 69.4928 -DE/DX = 0.0 ! ! A40 A(17,16,22) 126.1384 126.6779 117.2577 -DE/DX = 0.0 ! ! A41 A(5,17,16) 107.563 127.3077 114.4563 -DE/DX = 0.0 ! ! A42 A(5,17,18) 100.0197 81.0256 150.6303 -DE/DX = 0.0 ! ! A43 A(5,17,23) 88.5974 67.8817 112.3986 -DE/DX = 0.0 ! ! A44 A(16,17,18) 106.9998 106.5872 94.0814 -DE/DX = 0.0 ! ! A45 A(16,17,23) 126.1605 126.7064 92.36 -DE/DX = 0.0 ! ! A46 A(18,17,23) 120.5167 126.7064 71.0648 -DE/DX = 0.0 ! ! A47 A(17,18,19) 109.0194 110.1239 112.9037 -DE/DX = 0.0 ! ! A48 A(17,18,21) 134.7659 121.502 118.9909 -DE/DX = 0.0 ! ! A49 A(19,18,21) 116.2125 127.6419 125.0744 -DE/DX = 0.0 ! ! A50 A(15,19,18) 107.9642 106.5591 115.9019 -DE/DX = 0.0 ! ! A51 A(8,23,17) 104.5614 130.5593 94.9788 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.6997 0.0332 58.1427 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -169.2302 -179.9668 -179.0054 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -65.8901 -70.5023 -58.1886 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -156.0173 -179.9691 -121.1382 -DE/DX = 0.0 ! ! D5 D(12,1,2,11) 1.0529 0.0309 1.7137 -DE/DX = 0.0 ! ! D6 D(12,1,2,16) 104.3929 109.4954 122.5305 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0009 0.0142 -0.0016 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 170.3302 -179.9814 -179.2544 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -170.3228 -179.9835 179.253 -DE/DX = 0.0 ! ! D10 D(12,1,6,13) 0.0065 0.0208 0.0002 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -32.2957 -0.0569 -54.8612 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 88.4225 122.3345 65.5387 -DE/DX = 0.0 ! ! D13 D(1,2,3,10) -156.0543 -122.4503 -177.2884 -DE/DX = 0.0 ! ! D14 D(11,2,3,4) 169.8127 179.9431 -178.9395 -DE/DX = 0.0 ! ! D15 D(11,2,3,9) -69.4691 -57.6655 -58.5395 -DE/DX = 0.0 ! ! D16 D(11,2,3,10) 46.0541 57.5497 58.6334 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 68.3644 70.3053 60.191 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -170.9174 -167.3034 -179.409 -DE/DX = 0.0 ! ! D19 D(16,2,3,10) -55.3942 -52.0881 -62.2361 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) -54.0691 -42.7363 -108.3403 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) 57.4741 65.0046 55.512 -DE/DX = 0.0 ! ! D22 D(1,2,16,22) -174.8349 -169.3284 178.94 -DE/DX = 0.0 ! ! D23 D(3,2,16,15) -174.998 -166.5231 136.0559 -DE/DX = 0.0 ! ! D24 D(3,2,16,17) -63.4549 -58.7821 -60.0919 -DE/DX = 0.0 ! ! D25 D(3,2,16,22) 64.2362 66.8848 63.3362 -DE/DX = 0.0 ! ! D26 D(11,2,16,15) 67.5807 75.3106 14.4765 -DE/DX = 0.0 ! ! D27 D(11,2,16,17) 179.1239 -176.9484 178.3288 -DE/DX = 0.0 ! ! D28 D(11,2,16,22) -53.185 -51.2815 -58.2432 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.1138 0.0332 0.0002 -DE/DX = 0.0 ! ! D30 D(2,3,4,7) 119.9328 122.4308 119.3124 -DE/DX = 0.0 ! ! D31 D(2,3,4,8) -123.7055 -122.3637 -121.8002 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -119.6837 -122.3592 -119.3107 -DE/DX = 0.0 ! ! D33 D(9,3,4,7) 0.1354 0.0384 0.0015 -DE/DX = 0.0 ! ! D34 D(9,3,4,8) 116.497 115.2439 118.8889 -DE/DX = 0.0 ! ! D35 D(10,3,4,5) 123.9491 122.4256 121.8003 -DE/DX = 0.0 ! ! D36 D(10,3,4,7) -116.2319 -115.1768 -118.8875 -DE/DX = 0.0 ! ! D37 D(10,3,4,8) 0.1298 0.0287 -0.0001 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 32.116 0.0143 54.8601 -DE/DX = 0.0 ! ! D39 D(3,4,5,14) -169.9252 -179.9889 178.9381 -DE/DX = 0.0 ! ! D40 D(3,4,5,17) -68.4914 -69.1941 -59.0186 -DE/DX = 0.0 ! ! D41 D(7,4,5,6) -88.6169 -122.3833 -65.5395 -DE/DX = 0.0 ! ! D42 D(7,4,5,14) 69.3419 57.6136 58.5385 -DE/DX = 0.0 ! ! D43 D(7,4,5,17) 170.7757 168.4084 -179.4181 -DE/DX = 0.0 ! ! D44 D(8,4,5,6) 155.8642 122.4108 177.2872 -DE/DX = 0.0 ! ! D45 D(8,4,5,14) -46.177 -57.5924 -58.6349 -DE/DX = 0.0 ! ! D46 D(8,4,5,17) 55.2568 53.2025 63.4085 -DE/DX = 0.0 ! ! D47 D(3,4,8,23) 92.1012 109.6929 82.3892 -DE/DX = 0.0 ! ! D48 D(5,4,8,23) -33.7271 -20.3585 -38.964 -DE/DX = 0.0 ! ! D49 D(7,4,8,23) -149.8906 -135.333 -156.9198 -DE/DX = 0.0 ! ! D50 D(4,5,6,1) -33.6421 -0.0379 -58.1409 -DE/DX = 0.0 ! ! D51 D(4,5,6,13) 156.0689 179.9577 121.1383 -DE/DX = 0.0 ! ! D52 D(14,5,6,1) 169.2204 179.9652 179.0048 -DE/DX = 0.0 ! ! D53 D(14,5,6,13) -1.0685 -0.0391 -1.716 -DE/DX = 0.0 ! ! D54 D(17,5,6,1) 65.8976 66.6906 56.687 -DE/DX = 0.0 ! ! D55 D(17,5,6,13) -104.3914 -113.3138 -124.0338 -DE/DX = 0.0 ! ! D56 D(4,5,17,16) 63.3528 67.9475 60.6753 -DE/DX = 0.0 ! ! D57 D(4,5,17,18) 174.9042 172.0122 -133.9545 -DE/DX = 0.0 ! ! D58 D(4,5,17,23) -64.3332 -52.1494 -42.9973 -DE/DX = 0.0 ! ! D59 D(6,5,17,16) -57.5934 -56.7838 -54.1412 -DE/DX = 0.0 ! ! D60 D(6,5,17,18) 53.9579 47.281 111.229 -DE/DX = 0.0 ! ! D61 D(6,5,17,23) 174.7205 -176.8807 -157.8138 -DE/DX = 0.0 ! ! D62 D(14,5,17,16) -179.2398 -175.3797 -177.5006 -DE/DX = 0.0 ! ! D63 D(14,5,17,18) -67.6885 -71.3149 -12.1304 -DE/DX = 0.0 ! ! D64 D(14,5,17,23) 53.0741 64.5235 78.8268 -DE/DX = 0.0 ! ! D65 D(4,8,23,17) -20.2583 -61.7205 18.1843 -DE/DX = 0.0 ! ! D66 D(19,15,16,2) 111.6614 101.6012 178.0721 -DE/DX = 0.0 ! ! D67 D(19,15,16,17) -0.3464 0.0053 15.4147 -DE/DX = 0.0 ! ! D68 D(19,15,16,22) -153.9752 -179.9947 -95.652 -DE/DX = 0.0 ! ! D69 D(20,15,16,2) -68.9097 -94.4778 -26.7014 -DE/DX = 0.0 ! ! D70 D(20,15,16,17) 179.0824 163.9262 170.6413 -DE/DX = 0.0 ! ! D71 D(20,15,16,22) 25.4536 -16.0738 59.5746 -DE/DX = 0.0 ! ! D72 D(16,15,19,18) 0.5226 -0.0069 -19.6499 -DE/DX = 0.0 ! ! D73 D(20,15,19,18) -179.0253 -164.5232 -179.9244 -DE/DX = 0.0 ! ! D74 D(2,16,17,5) 0.068 -6.3258 -0.6878 -DE/DX = 0.0 ! ! D75 D(2,16,17,18) -106.6462 -97.6061 -173.5539 -DE/DX = 0.0 ! ! D76 D(2,16,17,23) 101.5765 82.3939 115.2699 -DE/DX = 0.0 ! ! D77 D(15,16,17,5) 106.7526 91.2787 166.6017 -DE/DX = 0.0 ! ! D78 D(15,16,17,18) 0.0384 -0.0016 -6.2644 -DE/DX = 0.0 ! ! D79 D(15,16,17,23) -151.7389 179.9984 -77.4406 -DE/DX = 0.0 ! ! D80 D(22,16,17,5) -101.5317 -88.7213 -113.9137 -DE/DX = 0.0 ! ! D81 D(22,16,17,18) 151.7541 179.9984 73.2201 -DE/DX = 0.0 ! ! D82 D(22,16,17,23) -0.0232 -0.0016 2.0439 -DE/DX = 0.0 ! ! D83 D(5,17,18,19) -111.7086 -126.3877 -172.9674 -DE/DX = 0.0 ! ! D84 D(5,17,18,21) 68.8619 62.709 25.718 -DE/DX = 0.0 ! ! D85 D(16,17,18,19) 0.2814 -0.0027 -6.2936 -DE/DX = 0.0 ! ! D86 D(16,17,18,21) -179.1481 -170.906 -167.6082 -DE/DX = 0.0 ! ! D87 D(23,17,18,19) 153.9736 179.9973 84.8045 -DE/DX = 0.0 ! ! D88 D(23,17,18,21) -25.4559 9.094 -76.5101 -DE/DX = 0.0 ! ! D89 D(16,17,23,8) -71.9982 -24.0713 -101.1601 -DE/DX = 0.0 ! ! D90 D(18,17,23,8) 139.6668 155.9287 165.3329 -DE/DX = 0.0 ! ! D91 D(17,18,19,15) -0.4986 0.0059 18.5598 -DE/DX = 0.0 ! ! D92 D(21,18,19,15) 179.05 170.2044 178.5362 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571413 1.137233 0.463106 2 6 0 -0.271278 1.139966 -0.037170 3 6 0 0.633653 2.288677 0.251376 4 6 0 -0.093711 3.621310 0.371626 5 6 0 -1.568015 3.514889 0.179839 6 6 0 -2.238828 2.359669 0.574798 7 1 0 0.083587 4.046005 1.399398 8 1 0 0.337116 4.359628 -0.355816 9 1 0 1.160499 2.068028 1.221889 10 1 0 1.431738 2.357646 -0.534838 11 1 0 0.217786 0.188968 -0.304821 12 1 0 -2.114768 0.191732 0.612041 13 1 0 -3.313107 2.386644 0.812692 14 1 0 -2.117460 4.465927 0.085830 15 6 0 -1.789698 0.773414 -2.396918 16 6 0 -0.769599 1.796589 -2.035839 17 6 0 -1.443587 3.028263 -1.923674 18 6 0 -2.880435 2.766380 -2.214467 19 8 0 -3.050937 1.394841 -2.488219 20 8 0 -1.761050 -0.424990 -2.626696 21 8 0 -3.885644 3.456451 -2.270926 22 1 0 0.278043 1.658196 -2.314771 23 1 0 -1.013081 4.017310 -2.099510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393067 0.000000 3 C 2.496592 1.490535 0.000000 4 C 2.891818 2.521053 1.522967 0.000000 5 C 2.394473 2.714568 2.521122 1.490530 0.000000 6 C 1.397236 2.394459 2.891503 2.496907 1.393024 7 H 3.475144 3.261091 2.169960 1.126107 2.120660 8 H 3.833660 3.292096 2.178406 1.122452 2.151751 9 H 2.984205 2.120498 1.126121 2.169948 3.259457 10 H 3.391786 2.151901 1.122420 2.178421 3.293705 11 H 2.165676 1.102370 2.211578 3.512204 3.806013 12 H 1.100631 2.172344 3.475784 3.988041 3.395455 13 H 2.171805 3.395467 3.987680 3.476125 2.172276 14 H 3.394217 3.805987 3.512328 2.211474 1.102361 15 C 2.891323 2.829907 3.896423 4.318763 3.768887 16 C 2.705991 2.161980 2.728117 3.095532 2.915348 17 C 3.047795 2.915283 3.097218 2.728053 2.162651 18 C 3.396624 3.767432 4.319421 3.896743 2.831150 19 O 3.311445 3.714715 4.677662 4.677719 3.716476 20 O 3.467474 3.372559 4.624055 5.304949 4.841131 21 O 4.267244 4.839361 5.305634 4.624826 3.373584 22 H 3.377645 2.399538 2.666284 3.347945 3.616395 23 H 3.895328 3.616991 3.350607 2.666190 2.399128 6 7 8 9 10 6 C 0.000000 7 H 2.986186 0.000000 8 H 3.391366 1.800948 0.000000 9 H 3.472637 2.259123 2.901472 0.000000 10 H 3.834625 2.899885 2.288706 1.800982 0.000000 11 H 3.394205 4.218898 4.172678 2.598157 2.495946 12 H 2.171803 4.506453 4.931515 3.823582 4.310941 13 H 1.100634 3.825602 4.310708 4.503566 4.932568 14 H 2.165674 2.597384 2.496256 4.217293 4.174552 15 C 3.398385 5.350800 4.642237 4.845148 4.044105 16 C 3.048134 4.193883 3.258291 3.796282 2.722807 17 C 2.705881 3.796165 2.720591 4.194983 3.262835 18 C 2.890860 4.845914 4.042976 5.350269 4.645756 19 O 3.312474 5.653979 4.981566 5.652811 4.983680 20 O 4.269914 6.293005 5.696644 5.437113 4.723645 21 O 3.465989 5.438166 4.723883 6.292141 5.700520 22 H 3.895678 4.419784 3.337472 3.668059 2.233473 23 H 3.376708 3.666860 2.231744 4.422199 3.343624 11 12 13 14 15 11 H 0.000000 12 H 2.506283 0.000000 13 H 4.306486 2.508768 0.000000 14 H 4.888595 4.306466 2.506256 0.000000 15 C 2.957777 3.081859 3.901908 4.461628 0.000000 16 C 2.560430 3.375843 3.864159 3.666548 1.489251 17 C 3.666394 3.863450 3.375571 2.561072 2.329828 18 C 4.459683 3.899257 3.081411 2.960060 2.279234 19 O 4.111680 3.454778 3.456649 4.114448 1.408982 20 O 3.111887 3.315853 4.705694 5.604096 1.220570 21 O 5.601800 4.701690 3.313757 3.114453 3.406986 22 H 2.490414 4.054909 4.817470 4.402802 2.250587 23 H 4.403652 4.816770 4.053408 2.489302 3.348798 16 17 18 19 20 16 C 0.000000 17 C 1.408496 0.000000 18 C 2.329813 1.489186 0.000000 19 O 2.360201 2.360159 1.408947 0.000000 20 O 2.503497 3.538358 3.407022 2.234898 0.000000 21 O 3.538381 2.503512 1.220587 2.234768 4.439151 22 H 1.092936 2.234737 3.348748 3.343882 2.931699 23 H 2.234936 1.092917 2.250567 3.343845 4.535572 21 22 23 21 O 0.000000 22 H 4.535629 0.000000 23 H 2.931820 2.697917 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844551 -0.697193 1.436333 2 6 0 1.302260 -1.357132 0.298080 3 6 0 2.401887 -0.762811 -0.513891 4 6 0 2.402030 0.760154 -0.516360 5 6 0 1.304173 1.357434 0.295826 6 6 0 0.845562 0.700042 1.435136 7 1 0 3.376885 1.128846 -0.089934 8 1 0 2.352258 1.141296 -1.570946 9 1 0 3.375685 -1.130269 -0.083959 10 1 0 2.354433 -1.147406 -1.567296 11 1 0 1.151489 -2.444144 0.193711 12 1 0 0.346461 -1.251907 2.246016 13 1 0 0.348365 1.256860 2.243928 14 1 0 1.154837 2.444449 0.189529 15 6 0 -1.466829 -1.139620 -0.243408 16 6 0 -0.277047 -0.704384 -1.026258 17 6 0 -0.277261 0.704112 -1.026782 18 6 0 -1.466583 1.139614 -0.243503 19 8 0 -2.154706 0.000112 0.218183 20 8 0 -1.949309 -2.219545 0.057866 21 8 0 -1.948710 2.219605 0.058165 22 1 0 0.142571 -1.349154 -1.802596 23 1 0 0.142349 1.348762 -1.803198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578839 0.8583168 0.6510527 ********************************************************************** 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 -- -1.55279 -1.45884 -1.44113 -1.36645 -1.22985 Alpha occ. eigenvalues -- -1.19320 -1.18304 -0.97000 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64368 -0.62921 -0.60027 -0.58564 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47293 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36842 -0.34506 Alpha virt. eigenvalues -- -0.03568 -0.02015 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150397 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083444 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140034 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140052 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083319 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150403 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 0.900597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909908 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900623 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909876 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861253 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847269 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 0.847263 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861275 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678888 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206784 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.207052 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678870 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 6.258659 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.265282 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265305 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826743 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826705 Mulliken charges: 1 1 C -0.150397 2 C -0.083444 3 C -0.140034 4 C -0.140052 5 C -0.083319 6 C -0.150403 7 H 0.099403 8 H 0.090092 9 H 0.099377 10 H 0.090124 11 H 0.138747 12 H 0.152731 13 H 0.152737 14 H 0.138725 15 C 0.321112 16 C -0.206784 17 C -0.207052 18 C 0.321130 19 O -0.258659 20 O -0.265282 21 O -0.265305 22 H 0.173257 23 H 0.173295 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002333 2 C 0.055303 3 C 0.049468 4 C 0.049444 5 C 0.055407 6 C 0.002334 15 C 0.321112 16 C -0.033527 17 C -0.033757 18 C 0.321130 19 O -0.258659 20 O -0.265282 21 O -0.265305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= -0.0002 Z= -1.9283 Tot= 6.1664 N-N= 4.686399779288D+02 E-N=-8.394830267339D+02 KE=-4.711741200045D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RAM1|ZDO|C10H10O3|AM1410|03-Dec-201 3|0||# opt=(calcfc,qst2) freq am1 geom=connectivity||daendo||0,1|C,-1. 5714134374,1.137232825,0.4631060114|C,-0.2712776035,1.1399664421,-0.03 71695627|C,0.6336532203,2.2886768151,0.2513757288|C,-0.0937111473,3.62 13095152,0.3716256592|C,-1.5680149381,3.5148892065,0.1798392842|C,-2.2 388281981,2.3596692177,0.5747978581|H,0.0835873998,4.0460045727,1.3993 978639|H,0.3371158674,4.3596275587,-0.3558164203|H,1.1604988309,2.0680 283017,1.2218892123|H,1.4317377011,2.3576456588,-0.534837573|H,0.21778 64774,0.1889678708,-0.3048205617|H,-2.1147680692,0.1917319423,0.612040 8552|H,-3.3131068429,2.3866442441,0.812692116|H,-2.1174599786,4.465927 2099,0.0858301197|C,-1.7896983225,0.7734137668,-2.3969180447|C,-0.7695 994679,1.7965891742,-2.0358394806|C,-1.4435872543,3.0282630817,-1.9236 744854|C,-2.8804349065,2.7663799363,-2.2144666285|O,-3.0509370744,1.39 48406006,-2.4882186714|O,-1.7610496781,-0.4249898644,-2.6266959821|O,- 3.8856442744,3.4564510923,-2.2709257172|H,0.2780425174,1.6581962937,-2 .3147705004|H,-1.0130805111,4.0173101483,-2.0995101706||Version=EM64W- G09RevD.01|State=1-A|HF=-0.0515046|RMSD=5.373e-009|RMSF=1.578e-005|Dip ole=1.9161896,0.9436051,1.1504738|PG=C01 [X(C10H10O3)]||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 1 minutes 58.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 16:55:40 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_endo.chk" ------ daendo ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5714134374,1.137232825,0.4631060114 C,0,-0.2712776035,1.1399664421,-0.0371695627 C,0,0.6336532203,2.2886768151,0.2513757288 C,0,-0.0937111473,3.6213095152,0.3716256592 C,0,-1.5680149381,3.5148892065,0.1798392842 C,0,-2.2388281981,2.3596692177,0.5747978581 H,0,0.0835873998,4.0460045727,1.3993978639 H,0,0.3371158674,4.3596275587,-0.3558164203 H,0,1.1604988309,2.0680283017,1.2218892123 H,0,1.4317377011,2.3576456588,-0.534837573 H,0,0.2177864774,0.1889678708,-0.3048205617 H,0,-2.1147680692,0.1917319423,0.6120408552 H,0,-3.3131068429,2.3866442441,0.812692116 H,0,-2.1174599786,4.4659272099,0.0858301197 C,0,-1.7896983225,0.7734137668,-2.3969180447 C,0,-0.7695994679,1.7965891742,-2.0358394806 C,0,-1.4435872543,3.0282630817,-1.9236744854 C,0,-2.8804349065,2.7663799363,-2.2144666285 O,0,-3.0509370744,1.3948406006,-2.4882186714 O,0,-1.7610496781,-0.4249898644,-2.6266959821 O,0,-3.8856442744,3.4564510923,-2.2709257172 H,0,0.2780425174,1.6581962937,-2.3147705004 H,0,-1.0130805111,4.0173101483,-2.0995101706 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4905 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.1024 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.162 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.523 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1261 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.1224 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.1261 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.1225 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.393 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.1024 calculate D2E/DX2 analytically ! ! R15 R(5,17) 2.1627 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.1006 calculate D2E/DX2 analytically ! ! R17 R(8,23) 2.2317 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4893 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.409 calculate D2E/DX2 analytically ! ! R20 R(15,20) 1.2206 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R22 R(16,22) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.4892 calculate D2E/DX2 analytically ! ! R24 R(17,23) 1.0929 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.4089 calculate D2E/DX2 analytically ! ! R26 R(18,21) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.2157 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.732 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.3282 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.9081 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 119.9704 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 96.7461 calculate D2E/DX2 analytically ! ! A7 A(3,2,11) 116.2636 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 94.8666 calculate D2E/DX2 analytically ! ! A9 A(11,2,16) 98.0369 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.5583 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 107.4497 calculate D2E/DX2 analytically ! ! A12 A(2,3,10) 110.0866 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.0772 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 109.9457 calculate D2E/DX2 analytically ! ! A15 A(9,3,10) 106.4429 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 113.5634 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 109.079 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 109.9428 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 107.463 calculate D2E/DX2 analytically ! ! A20 A(5,4,8) 110.0734 calculate D2E/DX2 analytically ! ! A21 A(7,4,8) 106.4388 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 119.9364 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 116.2556 calculate D2E/DX2 analytically ! ! A24 A(4,5,17) 94.8363 calculate D2E/DX2 analytically ! ! A25 A(6,5,14) 119.9744 calculate D2E/DX2 analytically ! ! A26 A(6,5,17) 96.7119 calculate D2E/DX2 analytically ! ! A27 A(14,5,17) 98.0394 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.2198 calculate D2E/DX2 analytically ! ! A29 A(1,6,13) 120.328 calculate D2E/DX2 analytically ! ! A30 A(5,6,13) 120.729 calculate D2E/DX2 analytically ! ! A31 A(4,8,23) 99.9768 calculate D2E/DX2 analytically ! ! A32 A(16,15,19) 109.0167 calculate D2E/DX2 analytically ! ! A33 A(16,15,20) 134.7593 calculate D2E/DX2 analytically ! ! A34 A(19,15,20) 116.2219 calculate D2E/DX2 analytically ! ! A35 A(2,16,15) 99.9833 calculate D2E/DX2 analytically ! ! A36 A(2,16,17) 107.5935 calculate D2E/DX2 analytically ! ! A37 A(2,16,22) 88.6555 calculate D2E/DX2 analytically ! ! A38 A(15,16,17) 106.9973 calculate D2E/DX2 analytically ! ! A39 A(15,16,22) 120.5116 calculate D2E/DX2 analytically ! ! A40 A(17,16,22) 126.1384 calculate D2E/DX2 analytically ! ! A41 A(5,17,16) 107.563 calculate D2E/DX2 analytically ! ! A42 A(5,17,18) 100.0197 calculate D2E/DX2 analytically ! ! A43 A(5,17,23) 88.5974 calculate D2E/DX2 analytically ! ! A44 A(16,17,18) 106.9998 calculate D2E/DX2 analytically ! ! A45 A(16,17,23) 126.1605 calculate D2E/DX2 analytically ! ! A46 A(18,17,23) 120.5167 calculate D2E/DX2 analytically ! ! A47 A(17,18,19) 109.0194 calculate D2E/DX2 analytically ! ! A48 A(17,18,21) 134.7659 calculate D2E/DX2 analytically ! ! A49 A(19,18,21) 116.2125 calculate D2E/DX2 analytically ! ! A50 A(15,19,18) 107.9642 calculate D2E/DX2 analytically ! ! A51 A(8,23,17) 104.5614 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 33.6997 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -169.2302 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -65.8901 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) -156.0173 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,11) 1.0529 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,16) 104.3929 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0009 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 170.3302 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) -170.3228 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,13) 0.0065 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -32.2957 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 88.4225 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,10) -156.0543 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,4) 169.8127 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,9) -69.4691 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,10) 46.0541 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) 68.3644 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) -170.9174 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,10) -55.3942 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) -54.0691 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) 57.4741 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,22) -174.8349 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,15) -174.998 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,17) -63.4549 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,22) 64.2362 calculate D2E/DX2 analytically ! ! D26 D(11,2,16,15) 67.5807 calculate D2E/DX2 analytically ! ! D27 D(11,2,16,17) 179.1239 calculate D2E/DX2 analytically ! ! D28 D(11,2,16,22) -53.185 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.1138 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,7) 119.9328 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,8) -123.7055 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -119.6837 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,7) 0.1354 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,8) 116.497 calculate D2E/DX2 analytically ! ! D35 D(10,3,4,5) 123.9491 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,7) -116.2319 calculate D2E/DX2 analytically ! ! D37 D(10,3,4,8) 0.1298 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 32.116 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,14) -169.9252 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,17) -68.4914 calculate D2E/DX2 analytically ! ! D41 D(7,4,5,6) -88.6169 calculate D2E/DX2 analytically ! ! D42 D(7,4,5,14) 69.3419 calculate D2E/DX2 analytically ! ! D43 D(7,4,5,17) 170.7757 calculate D2E/DX2 analytically ! ! D44 D(8,4,5,6) 155.8642 calculate D2E/DX2 analytically ! ! D45 D(8,4,5,14) -46.177 calculate D2E/DX2 analytically ! ! D46 D(8,4,5,17) 55.2568 calculate D2E/DX2 analytically ! ! D47 D(3,4,8,23) 92.1012 calculate D2E/DX2 analytically ! ! D48 D(5,4,8,23) -33.7271 calculate D2E/DX2 analytically ! ! D49 D(7,4,8,23) -149.8906 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,1) -33.6421 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,13) 156.0689 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,1) 169.2204 calculate D2E/DX2 analytically ! ! D53 D(14,5,6,13) -1.0685 calculate D2E/DX2 analytically ! ! D54 D(17,5,6,1) 65.8976 calculate D2E/DX2 analytically ! ! D55 D(17,5,6,13) -104.3914 calculate D2E/DX2 analytically ! ! D56 D(4,5,17,16) 63.3528 calculate D2E/DX2 analytically ! ! D57 D(4,5,17,18) 174.9042 calculate D2E/DX2 analytically ! ! D58 D(4,5,17,23) -64.3332 calculate D2E/DX2 analytically ! ! D59 D(6,5,17,16) -57.5934 calculate D2E/DX2 analytically ! ! D60 D(6,5,17,18) 53.9579 calculate D2E/DX2 analytically ! ! D61 D(6,5,17,23) 174.7205 calculate D2E/DX2 analytically ! ! D62 D(14,5,17,16) -179.2398 calculate D2E/DX2 analytically ! ! D63 D(14,5,17,18) -67.6885 calculate D2E/DX2 analytically ! ! D64 D(14,5,17,23) 53.0741 calculate D2E/DX2 analytically ! ! D65 D(4,8,23,17) -20.2583 calculate D2E/DX2 analytically ! ! D66 D(19,15,16,2) 111.6614 calculate D2E/DX2 analytically ! ! D67 D(19,15,16,17) -0.3464 calculate D2E/DX2 analytically ! ! D68 D(19,15,16,22) -153.9752 calculate D2E/DX2 analytically ! ! D69 D(20,15,16,2) -68.9097 calculate D2E/DX2 analytically ! ! D70 D(20,15,16,17) 179.0824 calculate D2E/DX2 analytically ! ! D71 D(20,15,16,22) 25.4536 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,18) 0.5226 calculate D2E/DX2 analytically ! ! D73 D(20,15,19,18) -179.0253 calculate D2E/DX2 analytically ! ! D74 D(2,16,17,5) 0.068 calculate D2E/DX2 analytically ! ! D75 D(2,16,17,18) -106.6462 calculate D2E/DX2 analytically ! ! D76 D(2,16,17,23) 101.5765 calculate D2E/DX2 analytically ! ! D77 D(15,16,17,5) 106.7526 calculate D2E/DX2 analytically ! ! D78 D(15,16,17,18) 0.0384 calculate D2E/DX2 analytically ! ! D79 D(15,16,17,23) -151.7389 calculate D2E/DX2 analytically ! ! D80 D(22,16,17,5) -101.5317 calculate D2E/DX2 analytically ! ! D81 D(22,16,17,18) 151.7541 calculate D2E/DX2 analytically ! ! D82 D(22,16,17,23) -0.0232 calculate D2E/DX2 analytically ! ! D83 D(5,17,18,19) -111.7086 calculate D2E/DX2 analytically ! ! D84 D(5,17,18,21) 68.8619 calculate D2E/DX2 analytically ! ! D85 D(16,17,18,19) 0.2814 calculate D2E/DX2 analytically ! ! D86 D(16,17,18,21) -179.1481 calculate D2E/DX2 analytically ! ! D87 D(23,17,18,19) 153.9736 calculate D2E/DX2 analytically ! ! D88 D(23,17,18,21) -25.4559 calculate D2E/DX2 analytically ! ! D89 D(16,17,23,8) -71.9982 calculate D2E/DX2 analytically ! ! D90 D(18,17,23,8) 139.6668 calculate D2E/DX2 analytically ! ! D91 D(17,18,19,15) -0.4986 calculate D2E/DX2 analytically ! ! D92 D(21,18,19,15) 179.05 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 -1.571413 1.137233 0.463106 2 6 0 -0.271278 1.139966 -0.037170 3 6 0 0.633653 2.288677 0.251376 4 6 0 -0.093711 3.621310 0.371626 5 6 0 -1.568015 3.514889 0.179839 6 6 0 -2.238828 2.359669 0.574798 7 1 0 0.083587 4.046005 1.399398 8 1 0 0.337116 4.359628 -0.355816 9 1 0 1.160499 2.068028 1.221889 10 1 0 1.431738 2.357646 -0.534838 11 1 0 0.217786 0.188968 -0.304821 12 1 0 -2.114768 0.191732 0.612041 13 1 0 -3.313107 2.386644 0.812692 14 1 0 -2.117460 4.465927 0.085830 15 6 0 -1.789698 0.773414 -2.396918 16 6 0 -0.769599 1.796589 -2.035839 17 6 0 -1.443587 3.028263 -1.923674 18 6 0 -2.880435 2.766380 -2.214467 19 8 0 -3.050937 1.394841 -2.488219 20 8 0 -1.761050 -0.424990 -2.626696 21 8 0 -3.885644 3.456451 -2.270926 22 1 0 0.278043 1.658196 -2.314771 23 1 0 -1.013081 4.017310 -2.099510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393067 0.000000 3 C 2.496592 1.490535 0.000000 4 C 2.891818 2.521053 1.522967 0.000000 5 C 2.394473 2.714568 2.521122 1.490530 0.000000 6 C 1.397236 2.394459 2.891503 2.496907 1.393024 7 H 3.475144 3.261091 2.169960 1.126107 2.120660 8 H 3.833660 3.292096 2.178406 1.122452 2.151751 9 H 2.984205 2.120498 1.126121 2.169948 3.259457 10 H 3.391786 2.151901 1.122420 2.178421 3.293705 11 H 2.165676 1.102370 2.211578 3.512204 3.806013 12 H 1.100631 2.172344 3.475784 3.988041 3.395455 13 H 2.171805 3.395467 3.987680 3.476125 2.172276 14 H 3.394217 3.805987 3.512328 2.211474 1.102361 15 C 2.891323 2.829907 3.896423 4.318763 3.768887 16 C 2.705991 2.161980 2.728117 3.095532 2.915348 17 C 3.047795 2.915283 3.097218 2.728053 2.162651 18 C 3.396624 3.767432 4.319421 3.896743 2.831150 19 O 3.311445 3.714715 4.677662 4.677719 3.716476 20 O 3.467474 3.372559 4.624055 5.304949 4.841131 21 O 4.267244 4.839361 5.305634 4.624826 3.373584 22 H 3.377645 2.399538 2.666284 3.347945 3.616395 23 H 3.895328 3.616991 3.350607 2.666190 2.399128 6 7 8 9 10 6 C 0.000000 7 H 2.986186 0.000000 8 H 3.391366 1.800948 0.000000 9 H 3.472637 2.259123 2.901472 0.000000 10 H 3.834625 2.899885 2.288706 1.800982 0.000000 11 H 3.394205 4.218898 4.172678 2.598157 2.495946 12 H 2.171803 4.506453 4.931515 3.823582 4.310941 13 H 1.100634 3.825602 4.310708 4.503566 4.932568 14 H 2.165674 2.597384 2.496256 4.217293 4.174552 15 C 3.398385 5.350800 4.642237 4.845148 4.044105 16 C 3.048134 4.193883 3.258291 3.796282 2.722807 17 C 2.705881 3.796165 2.720591 4.194983 3.262835 18 C 2.890860 4.845914 4.042976 5.350269 4.645756 19 O 3.312474 5.653979 4.981566 5.652811 4.983680 20 O 4.269914 6.293005 5.696644 5.437113 4.723645 21 O 3.465989 5.438166 4.723883 6.292141 5.700520 22 H 3.895678 4.419784 3.337472 3.668059 2.233473 23 H 3.376708 3.666860 2.231744 4.422199 3.343624 11 12 13 14 15 11 H 0.000000 12 H 2.506283 0.000000 13 H 4.306486 2.508768 0.000000 14 H 4.888595 4.306466 2.506256 0.000000 15 C 2.957777 3.081859 3.901908 4.461628 0.000000 16 C 2.560430 3.375843 3.864159 3.666548 1.489251 17 C 3.666394 3.863450 3.375571 2.561072 2.329828 18 C 4.459683 3.899257 3.081411 2.960060 2.279234 19 O 4.111680 3.454778 3.456649 4.114448 1.408982 20 O 3.111887 3.315853 4.705694 5.604096 1.220570 21 O 5.601800 4.701690 3.313757 3.114453 3.406986 22 H 2.490414 4.054909 4.817470 4.402802 2.250587 23 H 4.403652 4.816770 4.053408 2.489302 3.348798 16 17 18 19 20 16 C 0.000000 17 C 1.408496 0.000000 18 C 2.329813 1.489186 0.000000 19 O 2.360201 2.360159 1.408947 0.000000 20 O 2.503497 3.538358 3.407022 2.234898 0.000000 21 O 3.538381 2.503512 1.220587 2.234768 4.439151 22 H 1.092936 2.234737 3.348748 3.343882 2.931699 23 H 2.234936 1.092917 2.250567 3.343845 4.535572 21 22 23 21 O 0.000000 22 H 4.535629 0.000000 23 H 2.931820 2.697917 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844551 -0.697193 1.436333 2 6 0 1.302260 -1.357132 0.298080 3 6 0 2.401887 -0.762811 -0.513891 4 6 0 2.402030 0.760154 -0.516360 5 6 0 1.304173 1.357434 0.295826 6 6 0 0.845562 0.700042 1.435136 7 1 0 3.376885 1.128846 -0.089934 8 1 0 2.352258 1.141296 -1.570946 9 1 0 3.375685 -1.130269 -0.083959 10 1 0 2.354433 -1.147406 -1.567296 11 1 0 1.151489 -2.444144 0.193711 12 1 0 0.346461 -1.251907 2.246016 13 1 0 0.348365 1.256860 2.243928 14 1 0 1.154837 2.444449 0.189529 15 6 0 -1.466829 -1.139620 -0.243408 16 6 0 -0.277047 -0.704384 -1.026258 17 6 0 -0.277261 0.704112 -1.026782 18 6 0 -1.466583 1.139614 -0.243503 19 8 0 -2.154706 0.000112 0.218183 20 8 0 -1.949309 -2.219545 0.057866 21 8 0 -1.948710 2.219605 0.058165 22 1 0 0.142571 -1.349154 -1.802596 23 1 0 0.142349 1.348762 -1.803198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578839 0.8583168 0.6510527 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 468.6399779288 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_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515046436956E-01 A.U. after 2 cycles NFock= 1 Conv=0.87D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.37D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=5.93D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.90D-09 Max=1.03D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.30D-09 Max=6.54D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.93 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 -- -1.55279 -1.45884 -1.44113 -1.36645 -1.22985 Alpha occ. eigenvalues -- -1.19320 -1.18304 -0.97000 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64368 -0.62921 -0.60027 -0.58564 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47293 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36842 -0.34506 Alpha virt. eigenvalues -- -0.03568 -0.02015 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150397 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083444 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140034 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140052 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083319 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150403 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 0.900597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909908 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900623 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909876 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861253 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847269 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 0.847263 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861275 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678888 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206784 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.207052 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678870 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 6.258659 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.265282 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265305 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826743 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826705 Mulliken charges: 1 1 C -0.150397 2 C -0.083444 3 C -0.140034 4 C -0.140052 5 C -0.083319 6 C -0.150403 7 H 0.099403 8 H 0.090092 9 H 0.099377 10 H 0.090124 11 H 0.138747 12 H 0.152731 13 H 0.152737 14 H 0.138725 15 C 0.321112 16 C -0.206784 17 C -0.207052 18 C 0.321130 19 O -0.258659 20 O -0.265282 21 O -0.265305 22 H 0.173257 23 H 0.173295 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002333 2 C 0.055303 3 C 0.049468 4 C 0.049444 5 C 0.055407 6 C 0.002334 15 C 0.321112 16 C -0.033527 17 C -0.033757 18 C 0.321130 19 O -0.258659 20 O -0.265282 21 O -0.265305 APT charges: 1 1 C -0.188908 2 C -0.066649 3 C -0.041836 4 C -0.042049 5 C -0.065923 6 C -0.189361 7 H 0.050554 8 H 0.036066 9 H 0.050482 10 H 0.036121 11 H 0.098223 12 H 0.147451 13 H 0.147442 14 H 0.098142 15 C 1.114872 16 C -0.150424 17 C -0.151157 18 C 1.114912 19 O -0.809679 20 O -0.711013 21 O -0.710946 22 H 0.116808 23 H 0.116869 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041457 2 C 0.031574 3 C 0.044767 4 C 0.044571 5 C 0.032220 6 C -0.041919 15 C 1.114872 16 C -0.033616 17 C -0.034287 18 C 1.114912 19 O -0.809679 20 O -0.711013 21 O -0.710946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= -0.0002 Z= -1.9283 Tot= 6.1664 N-N= 4.686399779288D+02 E-N=-8.394830267306D+02 KE=-4.711741200047D+01 Exact polarizability: 98.582 0.019 121.588 0.836 -0.009 82.619 Approx polarizability: 66.322 0.022 116.024 0.798 -0.011 72.221 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.4018 -2.2324 -1.9455 -0.3844 -0.0104 0.3741 Low frequencies --- 1.6328 62.4456 111.7836 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5040109 23.5810832 8.9791202 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.4018 62.4455 111.7836 Red. masses -- 6.7021 4.3332 6.8007 Frc consts -- 2.5678 0.0100 0.0501 IR Inten -- 71.4154 1.5350 3.4340 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 2 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 3 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 4 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 5 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 6 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 7 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 8 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.07 0.00 -0.06 9 1 0.05 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 10 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 11 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 12 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.37 0.00 0.17 13 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 14 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 15 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 16 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 17 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 18 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 19 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 20 8 0.01 0.00 0.00 0.03 -0.06 -0.19 -0.20 0.01 -0.15 21 8 0.01 0.00 0.00 -0.03 -0.06 0.19 -0.21 -0.01 -0.15 22 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 23 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 0.00 0.18 4 5 6 A A A Frequencies -- 113.6552 166.4115 187.9474 Red. masses -- 7.1829 15.5220 2.2230 Frc consts -- 0.0547 0.2533 0.0463 IR Inten -- 0.2332 0.9944 0.4186 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 2 6 0.12 0.07 0.06 -0.02 0.00 0.00 0.09 -0.05 0.02 3 6 0.02 0.14 -0.02 -0.01 0.00 0.02 0.13 0.01 0.12 4 6 -0.02 0.14 0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 5 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 -0.09 -0.05 -0.03 6 6 -0.07 0.08 -0.03 -0.05 0.00 -0.01 -0.02 -0.08 0.00 7 1 -0.07 0.16 0.11 -0.01 0.00 0.04 -0.11 0.24 -0.37 8 1 0.06 0.16 0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 9 1 0.07 0.16 -0.12 -0.01 0.00 0.04 0.11 0.24 0.37 10 1 -0.06 0.16 -0.02 0.01 0.00 0.02 0.38 -0.17 0.18 11 1 0.24 0.05 0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 12 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 13 1 -0.14 0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 14 1 -0.23 0.05 -0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 15 6 -0.12 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 16 6 -0.02 -0.18 0.06 0.00 0.00 -0.02 0.01 0.02 0.00 17 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 18 6 0.11 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 19 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 20 8 -0.32 -0.02 -0.16 -0.21 0.01 -0.36 -0.01 0.04 -0.01 21 8 0.31 -0.02 0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 22 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 23 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 7 8 9 A A A Frequencies -- 221.7292 241.4440 340.3484 Red. masses -- 4.0723 3.2259 3.0414 Frc consts -- 0.1180 0.1108 0.2076 IR Inten -- 4.6971 0.6141 0.4216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 0.15 0.00 0.05 2 6 0.10 0.00 -0.09 0.16 -0.08 0.15 -0.08 0.03 -0.07 3 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 0.07 0.00 0.11 4 6 0.22 0.00 0.07 0.02 -0.07 0.06 0.07 0.00 0.11 5 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 -0.08 -0.03 -0.07 6 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 0.15 0.00 0.05 7 1 0.15 0.01 0.21 -0.08 -0.13 0.35 -0.03 0.00 0.34 8 1 0.36 0.00 0.06 0.28 0.01 0.08 0.28 0.01 0.11 9 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 -0.03 0.00 0.33 10 1 0.36 0.00 0.06 -0.28 0.01 -0.08 0.28 -0.01 0.11 11 1 0.13 0.00 -0.12 0.16 -0.08 0.20 -0.21 0.06 -0.15 12 1 -0.24 0.00 -0.26 0.23 0.00 0.17 0.31 0.00 0.15 13 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.15 14 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 -0.21 -0.06 -0.15 15 6 -0.05 0.00 0.05 0.03 0.05 -0.02 -0.04 0.00 -0.06 16 6 -0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 -0.14 17 6 -0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 -0.14 18 6 -0.05 0.00 0.05 -0.03 0.05 0.02 -0.04 0.00 -0.06 19 8 -0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 0.03 20 8 -0.10 0.02 0.05 0.05 0.03 -0.04 -0.03 0.02 0.04 21 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 -0.03 -0.02 0.04 22 1 -0.04 0.01 0.05 0.08 0.06 0.05 -0.07 0.00 -0.13 23 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 -0.07 0.00 -0.13 10 11 12 A A A Frequencies -- 392.2938 447.6034 492.3395 Red. masses -- 10.8633 7.7048 2.1132 Frc consts -- 0.9850 0.9095 0.3018 IR Inten -- 18.4930 0.2202 0.3137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 2 6 0.03 -0.01 0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 3 6 -0.05 0.00 -0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 4 6 -0.05 0.00 -0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 5 6 0.03 0.01 0.06 0.06 0.00 0.07 0.09 0.03 0.06 6 6 -0.04 0.00 0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 7 1 0.01 0.00 -0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 8 1 -0.17 -0.01 -0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 9 1 0.01 0.00 -0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 10 1 -0.17 0.01 -0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 11 1 0.10 -0.02 0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 12 1 -0.07 0.00 0.01 0.11 -0.06 0.02 0.53 -0.06 0.26 13 1 -0.07 0.00 0.01 -0.11 -0.06 -0.02 -0.53 -0.06 -0.26 14 1 0.10 0.02 0.12 0.02 -0.02 0.02 0.13 0.03 0.06 15 6 0.14 -0.01 -0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 16 6 0.17 -0.02 -0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 17 6 0.17 0.02 -0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 18 6 0.14 0.01 -0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 19 8 0.25 0.00 -0.15 0.00 0.07 0.00 0.00 -0.01 0.00 20 8 -0.32 0.28 0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 21 8 -0.32 -0.28 0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 22 1 0.20 0.01 -0.11 0.09 -0.18 0.37 -0.03 0.05 -0.07 23 1 0.20 -0.01 -0.11 -0.08 -0.18 -0.37 0.03 0.05 0.07 13 14 15 A A A Frequencies -- 549.6504 583.1874 600.5746 Red. masses -- 6.4137 5.5383 5.4333 Frc consts -- 1.1417 1.1098 1.1546 IR Inten -- 11.8634 0.8245 0.8014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 -0.11 0.02 0.19 2 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 0.05 0.31 0.02 3 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 4 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 5 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 6 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 7 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 0.16 0.13 -0.28 8 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 9 1 -0.08 0.10 0.12 0.19 -0.14 -0.09 0.16 -0.13 -0.28 10 1 -0.04 0.05 0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 11 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 0.07 0.30 0.00 12 1 0.05 -0.02 0.12 0.09 0.04 -0.26 -0.15 -0.19 0.01 13 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 -0.15 0.19 0.00 14 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 15 6 -0.23 0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 16 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 17 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 18 6 0.23 0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 19 8 0.00 0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 20 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 21 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 22 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 23 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 16 17 18 A A A Frequencies -- 677.8698 698.3295 732.2555 Red. masses -- 7.2709 12.1337 5.8984 Frc consts -- 1.9685 3.4863 1.8634 IR Inten -- 6.6376 1.3940 5.9408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.05 0.00 0.00 -0.01 0.01 0.00 0.01 2 6 -0.03 0.11 -0.02 0.00 -0.02 0.00 0.03 0.01 0.02 3 6 0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.02 4 6 0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 5 6 -0.03 -0.11 -0.02 0.00 0.02 0.00 -0.03 0.01 -0.02 6 6 -0.01 0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 7 1 -0.02 0.01 0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 8 1 0.03 0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.03 9 1 -0.02 -0.01 0.04 0.00 0.00 0.00 0.02 0.02 0.01 10 1 0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.03 11 1 -0.21 0.15 -0.18 0.00 -0.02 0.02 -0.15 0.05 -0.12 12 1 -0.02 -0.06 0.00 0.01 0.01 0.00 0.02 0.01 0.01 13 1 -0.02 0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 14 1 -0.21 -0.15 -0.18 0.00 0.02 0.02 0.15 0.05 0.12 15 6 0.26 0.04 0.36 -0.06 0.39 -0.06 0.09 -0.05 0.31 16 6 -0.05 0.03 -0.11 0.11 0.03 -0.04 -0.22 0.17 -0.11 17 6 -0.05 -0.03 -0.11 0.11 -0.03 -0.04 0.22 0.17 0.11 18 6 0.26 -0.04 0.36 -0.06 -0.39 -0.06 -0.09 -0.05 -0.31 19 8 -0.13 0.00 -0.18 -0.33 0.00 0.26 0.00 -0.02 0.00 20 8 -0.05 0.06 -0.09 0.13 0.37 -0.06 -0.09 -0.10 -0.03 21 8 -0.05 -0.06 -0.09 0.13 -0.37 -0.06 0.09 -0.10 0.03 22 1 -0.31 -0.09 -0.15 -0.01 -0.25 0.13 -0.41 0.19 -0.20 23 1 -0.31 0.09 -0.15 -0.01 0.25 0.13 0.41 0.19 0.20 19 20 21 A A A Frequencies -- 773.3710 800.2960 801.8138 Red. masses -- 6.3585 1.2579 1.1393 Frc consts -- 2.2407 0.4747 0.4315 IR Inten -- 2.2957 0.8449 62.6319 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 2 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 3 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 4 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 5 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 6 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 7 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.11 8 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 9 1 0.04 -0.01 -0.06 0.12 -0.24 -0.34 -0.03 0.07 0.11 10 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 11 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 12 1 -0.04 -0.03 -0.01 0.12 0.02 0.06 0.40 -0.06 0.22 13 1 0.04 -0.03 0.01 0.12 -0.02 0.06 0.40 0.06 0.22 14 1 0.13 0.05 0.12 0.06 0.05 0.03 0.39 0.08 0.27 15 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 16 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 17 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 18 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 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 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 23 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 22 23 24 A A A Frequencies -- 879.7021 895.7558 973.9687 Red. masses -- 1.5253 1.1396 1.5940 Frc consts -- 0.6955 0.5387 0.8909 IR Inten -- 1.6642 15.7669 0.1902 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.08 0.05 0.01 0.04 -0.10 -0.04 0.03 2 6 0.02 0.08 0.02 0.02 -0.02 0.01 -0.01 0.08 -0.01 3 6 0.07 -0.02 0.01 -0.02 0.00 -0.01 0.07 -0.03 0.01 4 6 -0.07 -0.02 -0.01 -0.02 0.00 -0.01 -0.07 -0.03 -0.01 5 6 -0.02 0.08 -0.02 0.02 0.02 0.01 0.01 0.08 0.01 6 6 -0.01 -0.05 -0.08 0.05 -0.01 0.04 0.10 -0.04 -0.03 7 1 -0.15 -0.02 0.20 -0.01 -0.11 0.09 -0.12 -0.03 0.14 8 1 0.12 -0.02 -0.01 0.06 0.09 0.03 0.09 -0.07 -0.02 9 1 0.15 -0.02 -0.19 -0.01 0.11 0.09 0.12 -0.03 -0.14 10 1 -0.12 -0.02 0.01 0.06 -0.09 0.03 -0.09 -0.07 0.02 11 1 -0.45 0.18 -0.37 0.20 -0.06 0.19 0.32 0.01 0.15 12 1 -0.17 -0.01 -0.01 -0.35 0.05 -0.18 0.21 -0.05 0.21 13 1 0.17 -0.01 0.01 -0.35 -0.05 -0.18 -0.22 -0.05 -0.21 14 1 0.45 0.18 0.37 0.21 0.06 0.19 -0.31 0.01 -0.14 15 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 16 6 0.01 -0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 0.01 17 6 -0.01 -0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 -0.01 18 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 20 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.01 -0.06 0.00 -0.35 0.09 -0.31 -0.30 0.15 -0.31 23 1 0.02 -0.06 0.01 -0.35 -0.09 -0.31 0.30 0.16 0.31 25 26 27 A A A Frequencies -- 980.7461 982.8580 995.1219 Red. masses -- 1.3122 1.4263 1.9018 Frc consts -- 0.7437 0.8118 1.1096 IR Inten -- 1.7840 6.1791 0.0614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 -0.11 0.02 -0.06 0.04 0.06 -0.08 2 6 0.06 -0.04 0.05 0.02 -0.02 0.01 0.00 -0.12 0.00 3 6 0.01 -0.03 -0.03 0.02 0.00 0.01 0.00 0.04 0.08 4 6 0.01 0.03 -0.03 -0.02 0.00 -0.01 0.00 0.04 -0.08 5 6 0.06 0.04 0.05 -0.02 -0.02 -0.01 0.00 -0.12 0.00 6 6 -0.05 0.00 0.00 0.11 0.02 0.06 -0.04 0.06 0.08 7 1 0.07 -0.16 0.01 -0.04 0.01 0.06 -0.11 0.13 0.14 8 1 0.05 0.18 0.03 0.02 0.03 0.00 0.24 0.06 -0.08 9 1 0.07 0.16 0.01 0.04 0.01 -0.06 0.12 0.13 -0.14 10 1 0.05 -0.18 0.03 -0.02 0.03 0.00 -0.24 0.06 0.08 11 1 -0.38 0.05 -0.23 -0.19 0.03 -0.14 -0.27 -0.06 -0.14 12 1 0.19 -0.01 0.15 0.49 -0.03 0.26 0.10 0.08 -0.02 13 1 0.19 0.01 0.14 -0.49 -0.03 -0.26 -0.10 0.08 0.02 14 1 -0.38 -0.05 -0.23 0.20 0.03 0.14 0.26 -0.06 0.14 15 6 -0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 16 6 0.01 0.00 0.03 -0.03 0.00 -0.02 0.06 -0.01 0.04 17 6 0.01 0.00 0.03 0.03 0.00 0.02 -0.06 -0.01 -0.04 18 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 0.01 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.24 0.18 -0.27 0.22 -0.11 0.22 -0.34 0.15 -0.31 23 1 -0.24 -0.18 -0.27 -0.22 -0.11 -0.22 0.33 0.15 0.31 28 29 30 A A A Frequencies -- 1058.7233 1060.3893 1071.3152 Red. masses -- 2.1775 1.6513 1.9859 Frc consts -- 1.4381 1.0940 1.3429 IR Inten -- 1.7686 2.2988 7.1414 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 -0.05 0.00 0.04 0.02 0.00 0.00 2 6 0.07 0.07 -0.02 0.04 -0.04 0.04 -0.04 -0.01 -0.02 3 6 -0.10 0.14 0.07 -0.01 0.01 -0.12 0.03 0.00 0.04 4 6 -0.10 -0.14 0.07 0.01 0.00 0.12 -0.02 0.00 -0.04 5 6 0.07 -0.07 -0.02 -0.04 -0.05 -0.04 0.04 -0.01 0.02 6 6 0.01 0.02 -0.02 0.05 0.01 -0.04 -0.02 0.00 0.00 7 1 -0.08 -0.17 0.09 0.11 0.07 -0.20 -0.09 0.01 0.15 8 1 -0.07 -0.18 0.04 -0.40 0.13 0.16 0.11 0.04 -0.02 9 1 -0.07 0.16 0.08 -0.11 0.08 0.20 0.09 0.00 -0.15 10 1 -0.09 0.17 0.05 0.40 0.13 -0.16 -0.11 0.04 0.02 11 1 0.26 0.09 -0.45 -0.21 0.01 -0.09 0.04 -0.03 0.04 12 1 0.09 -0.16 -0.08 -0.03 0.19 0.17 -0.03 0.02 -0.02 13 1 0.09 0.16 -0.08 0.03 0.20 -0.18 0.03 0.02 0.02 14 1 0.25 -0.09 -0.45 0.22 0.01 0.07 -0.04 -0.03 -0.04 15 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 16 6 -0.03 0.02 0.05 0.04 -0.02 0.01 0.06 -0.03 -0.09 17 6 -0.03 -0.01 0.05 -0.04 -0.02 0.00 -0.06 -0.03 0.09 18 6 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 19 8 0.03 0.00 -0.01 0.00 0.06 0.00 0.00 0.17 0.00 20 8 0.01 0.03 -0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 21 8 0.01 -0.03 -0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 22 1 -0.04 0.19 -0.10 -0.06 0.19 -0.22 0.56 0.30 -0.08 23 1 -0.05 -0.20 -0.12 0.06 0.18 0.22 -0.56 0.30 0.08 31 32 33 A A A Frequencies -- 1094.0683 1099.5250 1099.6961 Red. masses -- 1.5953 2.3312 1.7850 Frc consts -- 1.1250 1.6605 1.2719 IR Inten -- 5.1904 7.8549 13.9003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 2 6 -0.03 0.00 0.00 -0.02 -0.01 0.00 0.10 0.08 0.03 3 6 0.03 -0.03 -0.02 0.03 -0.02 -0.01 -0.10 -0.01 0.01 4 6 0.03 0.03 -0.02 0.00 0.02 0.00 0.11 -0.01 -0.02 5 6 -0.03 0.00 0.00 0.01 -0.01 0.00 -0.10 0.08 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.05 7 1 -0.05 0.19 0.01 -0.04 0.05 0.06 0.23 -0.18 -0.22 8 1 0.06 -0.05 -0.05 -0.02 0.06 0.02 0.08 -0.25 -0.10 9 1 -0.05 -0.19 0.01 0.02 -0.01 0.00 -0.23 -0.18 0.23 10 1 0.06 0.05 -0.05 0.00 0.00 -0.01 -0.08 -0.25 0.10 11 1 0.03 -0.03 0.16 -0.03 -0.02 0.07 -0.05 0.11 -0.15 12 1 -0.02 0.03 0.01 -0.01 0.06 0.03 0.14 -0.34 -0.19 13 1 -0.02 -0.03 0.01 0.02 0.03 -0.02 -0.14 -0.34 0.19 14 1 0.03 0.03 0.16 -0.04 -0.01 0.03 0.04 0.11 0.16 15 6 0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 16 6 -0.11 0.03 0.06 -0.13 -0.01 0.10 0.03 -0.02 0.02 17 6 -0.11 -0.03 0.06 -0.12 0.01 0.10 -0.05 -0.02 0.00 18 6 0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 -0.02 0.00 19 8 0.03 0.00 -0.02 0.16 -0.01 -0.10 0.02 0.06 -0.01 20 8 0.02 0.05 -0.02 0.04 0.07 -0.02 0.00 -0.01 0.00 21 8 0.02 -0.05 -0.02 0.04 -0.06 -0.02 0.01 -0.02 0.00 22 1 0.27 0.55 -0.16 -0.42 -0.43 0.30 -0.05 0.08 -0.11 23 1 0.27 -0.55 -0.16 -0.43 0.41 0.26 -0.03 0.16 0.17 34 35 36 A A A Frequencies -- 1165.4590 1170.7463 1182.0092 Red. masses -- 1.2128 1.1503 1.2224 Frc consts -- 0.9706 0.9289 1.0063 IR Inten -- 1.6788 1.5702 0.7488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 2 6 0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 3 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 4 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 5 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 6 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 7 1 -0.22 0.36 0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 8 1 0.26 -0.35 -0.18 0.05 -0.41 -0.09 0.00 0.11 0.03 9 1 -0.22 -0.36 0.16 0.16 0.50 -0.07 0.12 0.14 -0.11 10 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 11 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 12 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 13 1 -0.03 0.01 0.05 -0.01 -0.06 0.02 -0.13 -0.38 0.25 14 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 6 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 23 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 37 38 39 A A A Frequencies -- 1201.5341 1204.0946 1208.9121 Red. masses -- 1.4136 1.1496 3.0671 Frc consts -- 1.2024 0.9820 2.6410 IR Inten -- 1.1235 33.1280 233.9917 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 2 6 0.03 0.08 0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 3 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 4 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 5 6 0.03 -0.08 0.02 0.00 0.01 -0.02 0.02 0.00 0.00 6 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 7 1 -0.13 0.11 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.00 8 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 9 1 -0.13 -0.12 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 10 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 11 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.18 0.00 0.31 12 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.15 -0.08 13 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 14 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.19 0.00 -0.31 15 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 16 6 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 17 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 18 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 19 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 22 1 -0.07 0.00 -0.04 0.04 0.08 -0.06 -0.32 -0.33 0.16 23 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 40 41 42 A A A Frequencies -- 1240.4213 1306.5774 1335.6701 Red. masses -- 1.1164 2.8475 1.3215 Frc consts -- 1.0121 2.8641 1.3891 IR Inten -- 2.6910 10.9873 0.0586 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 2 6 0.00 0.02 0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 3 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 4 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 5 6 0.00 -0.02 0.01 0.02 0.00 0.00 -0.05 0.02 0.06 6 6 0.01 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 7 1 -0.19 0.35 0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 8 1 -0.25 0.39 0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 9 1 -0.19 -0.35 0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 10 1 -0.25 -0.39 0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 11 1 0.17 0.01 -0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 12 1 0.02 -0.04 -0.04 0.01 -0.08 -0.05 -0.07 0.39 0.22 13 1 0.02 0.04 -0.03 -0.01 -0.08 0.05 0.07 0.39 -0.22 14 1 0.17 -0.01 -0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 15 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 16 6 0.02 0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 17 6 0.02 -0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 18 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 22 1 -0.03 0.00 -0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 23 1 -0.03 0.00 -0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 43 44 45 A A A Frequencies -- 1391.3951 1391.4932 1403.8194 Red. masses -- 1.1193 7.7403 1.4300 Frc consts -- 1.2767 8.8301 1.6604 IR Inten -- 3.9400 206.2464 10.5765 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 2 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.02 0.04 0.00 3 6 -0.03 0.05 0.02 0.03 -0.01 -0.02 -0.08 -0.08 0.05 4 6 0.03 0.05 -0.02 0.01 -0.02 -0.01 -0.08 0.08 0.05 5 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 6 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 7 1 -0.07 -0.25 0.41 -0.01 -0.03 0.05 0.11 0.17 -0.42 8 1 -0.44 -0.24 -0.08 -0.06 -0.01 0.00 0.48 0.12 0.03 9 1 0.07 -0.25 -0.41 -0.04 0.13 0.22 0.11 -0.17 -0.41 10 1 0.43 -0.24 0.09 -0.24 0.11 -0.03 0.48 -0.12 0.03 11 1 -0.02 -0.01 0.01 -0.02 -0.01 0.02 0.10 0.04 -0.09 12 1 0.01 -0.04 -0.02 0.00 0.00 0.02 0.01 0.04 0.00 13 1 -0.01 -0.04 0.03 0.00 0.02 0.01 0.01 -0.04 0.00 14 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 15 6 0.01 -0.01 -0.01 0.33 -0.21 -0.23 0.02 -0.01 -0.01 16 6 0.00 0.00 0.00 -0.11 -0.02 0.08 0.00 0.00 0.01 17 6 -0.01 0.00 0.00 -0.11 0.02 0.08 0.00 0.00 0.01 18 6 0.01 0.01 -0.01 0.33 0.21 -0.23 0.02 0.01 -0.01 19 8 -0.01 0.00 0.01 -0.27 0.00 0.18 -0.01 0.00 0.01 20 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 22 1 -0.04 -0.02 0.00 -0.22 -0.24 0.18 -0.04 -0.02 0.00 23 1 0.02 -0.01 0.01 -0.23 0.24 0.18 -0.04 0.02 0.00 46 47 48 A A A Frequencies -- 1408.2364 1441.3967 1480.0358 Red. masses -- 2.1090 2.3167 5.6615 Frc consts -- 2.4643 2.8359 7.3068 IR Inten -- 1.4988 3.1201 98.1821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.07 2 6 -0.03 -0.05 0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 3 6 0.03 0.21 -0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 4 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 5 6 -0.03 0.05 0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 6 6 0.00 0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 7 1 -0.05 0.34 -0.25 0.17 -0.30 -0.19 0.13 -0.16 -0.09 8 1 0.21 0.38 0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.04 9 1 -0.05 -0.34 -0.24 -0.17 -0.30 0.19 0.13 0.16 -0.09 10 1 0.20 -0.37 0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 11 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 12 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 13 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 14 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 0.12 -0.01 0.11 15 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 18 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 19 8 -0.01 0.00 0.00 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 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 23 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 49 50 51 A A A Frequencies -- 1544.9544 1672.5389 1695.4111 Red. masses -- 4.5389 9.5417 8.4350 Frc consts -- 6.3831 15.7263 14.2851 IR Inten -- 2.8065 13.5683 18.2366 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 2 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.14 -0.34 3 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 4 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 5 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 6 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 7 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 8 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 9 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 10 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 11 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 12 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 13 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 14 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.00 0.00 17 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 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 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 23 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 52 53 54 A A A Frequencies -- 2099.3157 2175.7420 2985.5613 Red. masses -- 13.1577 12.8775 1.0862 Frc consts -- 34.1654 35.9166 5.7043 IR Inten -- 616.6997 199.7341 0.5078 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 9 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 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 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 16 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 17 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 18 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 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 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 21 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 22 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 23 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0818 3078.3578 3079.2573 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8249 5.8567 5.8769 IR Inten -- 11.2976 6.3277 2.0492 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 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 4 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.02 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 0.51 0.20 0.21 -0.36 -0.13 -0.18 0.34 0.12 0.16 8 1 0.00 -0.14 0.36 0.04 -0.20 0.58 -0.04 0.17 -0.50 9 1 0.51 -0.20 0.21 -0.31 0.11 -0.16 -0.38 0.13 -0.19 10 1 0.00 0.14 0.36 0.04 0.18 0.51 0.04 0.20 0.57 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 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.01 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 -- 3164.4659 3165.4338 3179.5100 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6687 10.5310 46.0570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 2 6 -0.01 -0.06 -0.01 0.01 0.05 0.01 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 -0.05 0.01 0.01 -0.05 0.01 0.00 0.01 0.00 6 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 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 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.10 0.69 0.07 -0.09 -0.65 -0.07 -0.02 -0.16 -0.02 12 1 -0.07 -0.08 0.12 0.08 0.09 -0.14 -0.31 -0.34 0.51 13 1 0.07 -0.08 -0.11 0.09 -0.10 -0.14 0.31 -0.35 -0.51 14 1 -0.09 0.66 -0.07 -0.10 0.68 -0.07 0.02 -0.16 0.02 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 -- 3189.8811 3220.2038 3227.0151 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6019 6.6720 IR Inten -- 73.8772 52.8295 86.2752 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 0.02 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 -0.02 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 12 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 13 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 14 1 -0.03 0.18 -0.02 0.00 -0.02 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 0.28 -0.42 -0.50 -0.27 0.41 0.49 23 1 -0.01 -0.02 0.02 -0.27 -0.41 0.49 -0.27 -0.42 0.50 ------------------- - 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 -- 1434.743842102.651532772.03553 X 0.99984 -0.00004 -0.01764 Y 0.00004 1.00000 -0.00001 Z 0.01764 0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04119 0.03125 Rotational constants (GHZ): 1.25788 0.85832 0.65105 1 imaginary frequencies ignored. Zero-point vibrational energy 485712.3 (Joules/Mol) 116.08802 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.85 160.83 163.52 239.43 270.41 (Kelvin) 319.02 347.38 489.68 564.42 644.00 708.37 790.82 839.08 864.09 975.30 1004.74 1053.55 1112.71 1151.45 1153.63 1265.69 1288.79 1401.32 1411.07 1414.11 1431.76 1523.26 1525.66 1541.38 1574.12 1581.97 1582.22 1676.83 1684.44 1700.65 1728.74 1732.42 1739.35 1784.69 1879.87 1921.73 2001.90 2002.05 2019.78 2026.14 2073.85 2129.44 2222.84 2406.41 2439.32 3020.44 3130.40 4295.55 4327.95 4429.06 4430.36 4552.95 4554.35 4574.60 4589.52 4633.15 4642.95 Zero-point correction= 0.184998 (Hartree/Particle) Thermal correction to Energy= 0.195187 Thermal correction to Enthalpy= 0.196131 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133493 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.446 99.502 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.704 33.484 27.560 Vibration 1 0.597 1.972 4.378 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.248 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340137D-68 -68.468346 -157.654192 Total V=0 0.421367D+17 16.624661 38.279696 Vib (Bot) 0.351821D-82 -82.453678 -189.856610 Vib (Bot) 1 0.330597D+01 0.519298 1.195729 Vib (Bot) 2 0.183152D+01 0.262811 0.605145 Vib (Bot) 3 0.180062D+01 0.255423 0.588133 Vib (Bot) 4 0.121241D+01 0.083651 0.192614 Vib (Bot) 5 0.106567D+01 0.027621 0.063599 Vib (Bot) 6 0.891447D+00 -0.049904 -0.114909 Vib (Bot) 7 0.811582D+00 -0.090668 -0.208770 Vib (Bot) 8 0.545453D+00 -0.263242 -0.606138 Vib (Bot) 9 0.456892D+00 -0.340186 -0.783308 Vib (Bot) 10 0.383868D+00 -0.415819 -0.957458 Vib (Bot) 11 0.336083D+00 -0.473553 -1.090396 Vib (Bot) 12 0.285609D+00 -0.544228 -1.253131 Vib (Bot) 13 0.260457D+00 -0.584263 -1.345316 Vib (Bot) 14 0.248481D+00 -0.604706 -1.392388 Vib (V=0) 0.435841D+03 2.639328 6.077278 Vib (V=0) 1 0.384356D+01 0.584734 1.346400 Vib (V=0) 2 0.239854D+01 0.379947 0.874860 Vib (V=0) 3 0.236875D+01 0.374520 0.862364 Vib (V=0) 4 0.181147D+01 0.258031 0.594138 Vib (V=0) 5 0.167713D+01 0.224567 0.517086 Vib (V=0) 6 0.152209D+01 0.182442 0.420088 Vib (V=0) 7 0.145324D+01 0.162337 0.373795 Vib (V=0) 8 0.123995D+01 0.093403 0.215067 Vib (V=0) 9 0.117731D+01 0.070891 0.163233 Vib (V=0) 10 0.113036D+01 0.053217 0.122537 Vib (V=0) 11 0.110246D+01 0.042361 0.097540 Vib (V=0) 12 0.107582D+01 0.031741 0.073086 Vib (V=0) 13 0.106377D+01 0.026848 0.061820 Vib (V=0) 14 0.105834D+01 0.024625 0.056701 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103518D+07 6.015017 13.850088 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019342 -0.000009403 0.000017585 2 6 0.000010062 0.000000171 0.000011295 3 6 -0.000006530 -0.000000478 -0.000012456 4 6 -0.000006228 0.000006355 -0.000014748 5 6 0.000009721 -0.000009926 -0.000023158 6 6 0.000000337 -0.000002851 0.000042108 7 1 -0.000004548 -0.000002490 0.000001925 8 1 0.000002988 -0.000000233 0.000009846 9 1 0.000007213 0.000000906 -0.000003338 10 1 -0.000006004 -0.000000723 -0.000004813 11 1 0.000006042 0.000003911 0.000000550 12 1 -0.000001619 -0.000000920 -0.000002046 13 1 -0.000001636 -0.000000991 0.000000938 14 1 -0.000002006 0.000001875 0.000006625 15 6 -0.000009828 0.000009292 0.000003115 16 6 0.000002170 0.000011316 -0.000047587 17 6 0.000015309 0.000010061 0.000052939 18 6 -0.000044717 0.000027372 -0.000024546 19 8 0.000024517 -0.000039254 0.000003343 20 8 -0.000007195 0.000008663 -0.000005246 21 8 0.000025369 -0.000000885 -0.000008092 22 1 0.000002699 -0.000005543 0.000015446 23 1 0.000003226 -0.000006227 -0.000019685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052939 RMS 0.000015785 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023232 RMS 0.000007652 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06413 0.00107 0.00312 0.00794 0.00816 Eigenvalues --- 0.01013 0.01076 0.01143 0.01374 0.01633 Eigenvalues --- 0.01860 0.02141 0.02296 0.02367 0.02551 Eigenvalues --- 0.03254 0.03352 0.03446 0.03583 0.03623 Eigenvalues --- 0.03787 0.03850 0.04192 0.04482 0.04894 Eigenvalues --- 0.05018 0.05629 0.05814 0.06423 0.07836 Eigenvalues --- 0.08513 0.08680 0.11031 0.11104 0.11523 Eigenvalues --- 0.12517 0.14152 0.15988 0.16611 0.24114 Eigenvalues --- 0.29186 0.29762 0.30954 0.31698 0.32905 Eigenvalues --- 0.33857 0.34753 0.35174 0.35403 0.35777 Eigenvalues --- 0.36192 0.37258 0.37622 0.38905 0.39561 Eigenvalues --- 0.40082 0.42464 0.49496 0.53553 0.60474 Eigenvalues --- 0.67122 1.17457 1.18330 Eigenvectors required to have negative eigenvalues: R6 R15 R21 D81 D79 1 -0.57410 -0.54072 0.14186 -0.12910 0.12891 R2 R1 R13 D1 D50 1 -0.12559 0.12484 0.12414 0.11653 -0.11598 Angle between quadratic step and forces= 72.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099905 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 0.00002 0.00000 -0.00003 -0.00003 2.63249 R2 2.64039 0.00000 0.00000 0.00001 0.00001 2.64040 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.81670 -0.00001 0.00000 -0.00001 -0.00001 2.81670 R5 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R6 4.08555 0.00002 0.00000 0.00077 0.00077 4.08632 R7 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R8 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R9 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 R10 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R11 2.12803 0.00000 0.00000 0.00002 0.00002 2.12805 R12 2.12113 -0.00001 0.00000 -0.00004 -0.00004 2.12109 R13 2.63243 0.00002 0.00000 0.00005 0.00005 2.63249 R14 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R15 4.08682 0.00002 0.00000 -0.00050 -0.00050 4.08632 R16 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R17 4.21738 -0.00001 0.00000 0.00037 0.00037 4.21775 R18 2.81428 0.00000 0.00000 -0.00004 -0.00004 2.81424 R19 2.66259 -0.00002 0.00000 -0.00004 -0.00004 2.66255 R20 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 R21 2.66167 0.00000 0.00000 -0.00001 -0.00001 2.66166 R22 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06534 R23 2.81415 0.00002 0.00000 0.00008 0.00008 2.81424 R24 2.06531 0.00000 0.00000 0.00002 0.00002 2.06534 R25 2.66252 0.00002 0.00000 0.00003 0.00003 2.66255 R26 2.30657 -0.00002 0.00000 -0.00003 -0.00003 2.30654 A1 2.06325 -0.00001 0.00000 0.00001 0.00001 2.06326 A2 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A4 2.09279 0.00000 0.00000 0.00024 0.00023 2.09303 A5 2.09388 0.00000 0.00000 0.00004 0.00004 2.09392 A6 1.68854 0.00002 0.00000 0.00007 0.00007 1.68861 A7 2.02918 0.00000 0.00000 -0.00011 -0.00011 2.02907 A8 1.65573 -0.00002 0.00000 -0.00053 -0.00053 1.65520 A9 1.71107 0.00000 0.00000 0.00003 0.00003 1.71110 A10 1.98197 0.00000 0.00000 0.00003 0.00003 1.98199 A11 1.87535 0.00000 0.00000 0.00011 0.00011 1.87546 A12 1.92137 0.00000 0.00000 -0.00007 -0.00007 1.92130 A13 1.90376 0.00000 0.00000 0.00002 0.00002 1.90377 A14 1.91891 0.00000 0.00000 -0.00002 -0.00002 1.91890 A15 1.85778 0.00000 0.00000 -0.00007 -0.00007 1.85771 A16 1.98206 0.00000 0.00000 -0.00006 -0.00006 1.98199 A17 1.90379 0.00000 0.00000 -0.00001 -0.00001 1.90377 A18 1.91886 0.00000 0.00000 0.00003 0.00003 1.91890 A19 1.87558 0.00000 0.00000 -0.00012 -0.00012 1.87546 A20 1.92114 0.00001 0.00000 0.00016 0.00016 1.92130 A21 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A22 2.09328 0.00000 0.00000 -0.00026 -0.00026 2.09302 A23 2.02904 0.00000 0.00000 0.00003 0.00003 2.02907 A24 1.65521 -0.00001 0.00000 0.00000 0.00000 1.65520 A25 2.09395 0.00000 0.00000 -0.00003 -0.00003 2.09392 A26 1.68794 0.00002 0.00000 0.00067 0.00067 1.68861 A27 1.71111 0.00000 0.00000 -0.00002 -0.00002 1.71110 A28 2.06333 0.00000 0.00000 -0.00006 -0.00006 2.06326 A29 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A30 2.10712 0.00000 0.00000 0.00004 0.00004 2.10716 A31 1.74493 0.00000 0.00000 -0.00064 -0.00064 1.74428 A32 1.90270 0.00001 0.00000 0.00002 0.00002 1.90272 A33 2.35199 0.00000 0.00000 0.00004 0.00004 2.35203 A34 2.02845 -0.00001 0.00000 -0.00006 -0.00006 2.02839 A35 1.74504 0.00001 0.00000 0.00068 0.00068 1.74572 A36 1.87786 0.00000 0.00000 -0.00029 -0.00029 1.87757 A37 1.54733 -0.00001 0.00000 -0.00062 -0.00062 1.54671 A38 1.86745 0.00000 0.00000 0.00002 0.00002 1.86748 A39 2.10332 0.00000 0.00000 -0.00004 -0.00004 2.10329 A40 2.20153 0.00000 0.00000 0.00017 0.00017 2.20170 A41 1.87733 0.00000 0.00000 0.00025 0.00025 1.87757 A42 1.74567 0.00001 0.00000 0.00004 0.00004 1.74572 A43 1.54632 0.00001 0.00000 0.00040 0.00040 1.54671 A44 1.86750 0.00000 0.00000 -0.00002 -0.00002 1.86748 A45 2.20192 0.00000 0.00000 -0.00021 -0.00021 2.20170 A46 2.10341 -0.00001 0.00000 -0.00012 -0.00012 2.10329 A47 1.90275 -0.00001 0.00000 -0.00003 -0.00003 1.90272 A48 2.35211 -0.00001 0.00000 -0.00008 -0.00008 2.35203 A49 2.02829 0.00002 0.00000 0.00010 0.00010 2.02839 A50 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A51 1.82494 0.00000 0.00000 0.00058 0.00058 1.82552 D1 0.58817 0.00000 0.00000 -0.00039 -0.00039 0.58778 D2 -2.95362 0.00000 0.00000 0.00005 0.00005 -2.95357 D3 -1.15000 0.00001 0.00000 0.00014 0.00014 -1.14986 D4 -2.72301 0.00000 0.00000 -0.00037 -0.00037 -2.72339 D5 0.01838 0.00000 0.00000 0.00007 0.00007 0.01845 D6 1.82200 0.00001 0.00000 0.00016 0.00016 1.82216 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 2.97282 0.00000 0.00000 -0.00009 -0.00009 2.97273 D9 -2.97269 0.00000 0.00000 -0.00004 -0.00004 -2.97273 D10 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D11 -0.56367 0.00000 0.00000 0.00147 0.00147 -0.56220 D12 1.54326 0.00000 0.00000 0.00158 0.00158 1.54485 D13 -2.72366 0.00000 0.00000 0.00152 0.00152 -2.72214 D14 2.96379 0.00000 0.00000 0.00101 0.00101 2.96480 D15 -1.21247 0.00000 0.00000 0.00112 0.00112 -1.21134 D16 0.80380 0.00000 0.00000 0.00106 0.00106 0.80486 D17 1.19318 0.00001 0.00000 0.00127 0.00127 1.19446 D18 -2.98307 0.00001 0.00000 0.00139 0.00139 -2.98168 D19 -0.96681 0.00001 0.00000 0.00133 0.00133 -0.96548 D20 -0.94368 0.00000 0.00000 0.00070 0.00070 -0.94299 D21 1.00311 0.00000 0.00000 0.00091 0.00091 1.00402 D22 -3.05144 0.00000 0.00000 0.00080 0.00080 -3.05064 D23 -3.05429 0.00000 0.00000 0.00055 0.00055 -3.05375 D24 -1.10750 0.00000 0.00000 0.00076 0.00076 -1.10674 D25 1.12113 0.00000 0.00000 0.00065 0.00065 1.12178 D26 1.17951 0.00000 0.00000 0.00076 0.00076 1.18027 D27 3.12630 0.00000 0.00000 0.00098 0.00098 3.12728 D28 -0.92825 0.00000 0.00000 0.00087 0.00087 -0.92739 D29 0.00199 0.00000 0.00000 -0.00199 -0.00199 0.00000 D30 2.09322 -0.00001 0.00000 -0.00219 -0.00219 2.09103 D31 -2.15907 -0.00001 0.00000 -0.00218 -0.00218 -2.16125 D32 -2.08887 0.00000 0.00000 -0.00216 -0.00216 -2.09104 D33 0.00236 0.00000 0.00000 -0.00237 -0.00237 0.00000 D34 2.03326 -0.00001 0.00000 -0.00235 -0.00235 2.03090 D35 2.16332 0.00000 0.00000 -0.00208 -0.00208 2.16124 D36 -2.02863 0.00000 0.00000 -0.00228 -0.00228 -2.03091 D37 0.00226 -0.00001 0.00000 -0.00227 -0.00227 0.00000 D38 0.56053 0.00001 0.00000 0.00168 0.00168 0.56221 D39 -2.96575 0.00000 0.00000 0.00096 0.00096 -2.96479 D40 -1.19540 -0.00001 0.00000 0.00095 0.00095 -1.19445 D41 -1.54666 0.00001 0.00000 0.00182 0.00182 -1.54484 D42 1.21024 0.00000 0.00000 0.00110 0.00110 1.21134 D43 2.98060 -0.00001 0.00000 0.00109 0.00109 2.98168 D44 2.72034 0.00001 0.00000 0.00180 0.00180 2.72214 D45 -0.80594 0.00000 0.00000 0.00109 0.00109 -0.80485 D46 0.96441 0.00000 0.00000 0.00107 0.00107 0.96548 D47 1.60747 0.00000 0.00000 -0.00127 -0.00127 1.60620 D48 -0.58865 -0.00001 0.00000 -0.00133 -0.00133 -0.58998 D49 -2.61608 0.00000 0.00000 -0.00126 -0.00126 -2.61735 D50 -0.58717 -0.00001 0.00000 -0.00061 -0.00061 -0.58778 D51 2.72392 0.00000 0.00000 -0.00053 -0.00053 2.72338 D52 2.95345 0.00000 0.00000 0.00012 0.00012 2.95357 D53 -0.01865 0.00001 0.00000 0.00020 0.00020 -0.01845 D54 1.15013 -0.00001 0.00000 -0.00027 -0.00027 1.14986 D55 -1.82197 -0.00001 0.00000 -0.00019 -0.00019 -1.82216 D56 1.10572 0.00000 0.00000 0.00102 0.00102 1.10674 D57 3.05265 0.00001 0.00000 0.00109 0.00109 3.05374 D58 -1.12283 0.00001 0.00000 0.00104 0.00104 -1.12178 D59 -1.00519 0.00000 0.00000 0.00117 0.00117 -1.00402 D60 0.94174 0.00001 0.00000 0.00124 0.00124 0.94299 D61 3.04945 0.00000 0.00000 0.00120 0.00120 3.05064 D62 -3.12832 0.00000 0.00000 0.00105 0.00105 -3.12728 D63 -1.18139 0.00000 0.00000 0.00112 0.00112 -1.18027 D64 0.92632 0.00000 0.00000 0.00107 0.00107 0.92739 D65 -0.35357 0.00000 0.00000 0.00220 0.00220 -0.35137 D66 1.94886 0.00001 0.00000 0.00035 0.00035 1.94921 D67 -0.00605 0.00000 0.00000 0.00039 0.00039 -0.00566 D68 -2.68737 0.00000 0.00000 0.00003 0.00003 -2.68735 D69 -1.20270 0.00000 0.00000 0.00016 0.00016 -1.20254 D70 3.12558 0.00000 0.00000 0.00020 0.00020 3.12578 D71 0.44425 -0.00001 0.00000 -0.00016 -0.00016 0.44409 D72 0.00912 0.00000 0.00000 0.00009 0.00009 0.00921 D73 -3.12458 0.00001 0.00000 0.00023 0.00023 -3.12435 D74 0.00119 0.00000 0.00000 -0.00119 -0.00119 0.00000 D75 -1.86133 -0.00001 0.00000 -0.00133 -0.00133 -1.86265 D76 1.77284 0.00000 0.00000 -0.00056 -0.00056 1.77228 D77 1.86318 0.00001 0.00000 -0.00053 -0.00053 1.86265 D78 0.00067 -0.00001 0.00000 -0.00067 -0.00067 0.00000 D79 -2.64834 0.00001 0.00000 0.00009 0.00009 -2.64825 D80 -1.77206 0.00001 0.00000 -0.00022 -0.00022 -1.77228 D81 2.64861 -0.00001 0.00000 -0.00036 -0.00036 2.64825 D82 -0.00041 0.00001 0.00000 0.00041 0.00041 0.00000 D83 -1.94968 0.00001 0.00000 0.00047 0.00047 -1.94921 D84 1.20187 0.00001 0.00000 0.00067 0.00067 1.20254 D85 0.00491 0.00001 0.00000 0.00075 0.00075 0.00566 D86 -3.12672 0.00001 0.00000 0.00095 0.00095 -3.12578 D87 2.68735 -0.00001 0.00000 0.00000 0.00000 2.68735 D88 -0.44429 -0.00001 0.00000 0.00020 0.00020 -0.44409 D89 -1.25661 0.00000 0.00000 -0.00162 -0.00162 -1.25823 D90 2.43764 0.00002 0.00000 -0.00078 -0.00078 2.43686 D91 -0.00870 -0.00001 0.00000 -0.00050 -0.00050 -0.00921 D92 3.12501 -0.00001 0.00000 -0.00066 -0.00066 3.12435 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 16:55:45 2013.