Entering Link 1 = C:\G09W\l1.exe PID= 640. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 14-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\cif110\Year 3 Labs\Computational Diels Alder\endo_adduct_T S_optim_freq.chk ---------------------------------------------- # 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=2/1,2,3; 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=1,7=6,13=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=20,27=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=20,27=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; ---------------------------- Endo adduct transition state ---------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.47326 6.70048 -3.18478 C -0.51051 8.04412 -0.93113 C -0.21559 5.63044 0.49148 C 0.76736 5.49791 -2.64974 H 1.07399 7.60784 -3.25579 H 1.67616 5.14578 -2.16054 C -1.53106 7.17679 -0.83495 C -1.40071 5.97206 -0.03944 H -0.09384 4.71683 1.09243 H -0.59118 8.9673 -1.52433 C 1.01611 6.42701 0.27134 H 1.60954 6.46615 1.22443 H 1.64867 5.87733 -0.48086 C 0.77372 7.8469 -0.21562 H 0.78653 8.55032 0.66365 H 1.62328 8.15153 -0.88459 H -2.30303 5.36093 0.10805 H -2.48879 7.34483 -1.34867 C -0.42539 4.60963 -2.82578 C -0.92118 6.63643 -3.7271 O -0.68493 3.45763 -2.53316 O -1.4302 5.34456 -3.48629 O -1.65475 7.42243 -4.29639 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.51696 3.68341 -0.10066 C -0.33999 4.19878 0.74068 C -0.3401 1.61943 0.74097 C -1.51691 2.13473 -0.10057 H -1.44086 4.09093 -1.14254 H -1.44068 1.72706 -1.14237 C -0.41993 3.58119 2.1082 C -0.42003 2.23734 2.10838 H -0.34927 0.502 0.77981 H -0.34902 5.31623 0.7793 C 0.94021 2.14582 0.07323 H 1.82787 1.75816 0.6341 H 1.00324 1.75502 -0.97368 C 0.94012 3.67213 0.07278 H 1.828 4.06027 0.63292 H 1.00253 4.0623 -0.97443 H -0.46636 1.59408 2.9916 H -0.46631 4.22467 2.99127 C -2.86773 1.76646 0.46807 C -2.8677 4.05169 0.46801 O -3.41584 0.6997 0.6905 O -3.61905 2.90904 0.75878 O -3.41601 5.11831 0.69067 Iteration 1 RMS(Cart)= 0.10246942 RMS(Int)= 0.74757066 Iteration 2 RMS(Cart)= 0.06713285 RMS(Int)= 0.73919011 Iteration 3 RMS(Cart)= 0.03631147 RMS(Int)= 0.73839521 Iteration 4 RMS(Cart)= 0.04299554 RMS(Int)= 0.73729362 Iteration 5 RMS(Cart)= 0.04070802 RMS(Int)= 0.73641180 Iteration 6 RMS(Cart)= 0.03334330 RMS(Int)= 0.73607251 Iteration 7 RMS(Cart)= 0.00470740 RMS(Int)= 0.73605839 Iteration 8 RMS(Cart)= 0.00035631 RMS(Int)= 0.73605884 Iteration 9 RMS(Cart)= 0.00012697 RMS(Int)= 0.73605866 Iteration 10 RMS(Cart)= 0.00005386 RMS(Int)= 0.73605809 Iteration 11 RMS(Cart)= 0.00002427 RMS(Int)= 0.73605760 Iteration 12 RMS(Cart)= 0.00001119 RMS(Int)= 0.73605728 Iteration 13 RMS(Cart)= 0.00000520 RMS(Int)= 0.73605711 Iteration 14 RMS(Cart)= 0.00000242 RMS(Int)= 0.73605701 Iteration 15 RMS(Cart)= 0.00000113 RMS(Int)= 0.73605697 Iteration 16 RMS(Cart)= 0.00000052 RMS(Int)= 0.73605695 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.73605694 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.73605693 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.73605693 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.73605693 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.73605693 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.73605693 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.73605693 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.73605693 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.73605693 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 5.2953 4.0844 -1.1965 -1.2109 1.0121 2 2.5486 2.6531 0.1890 0.1045 0.5530 3 2.0608 2.0899 0.0291 0.0291 1.0000 4 2.8300 2.8334 0.0128 0.0034 0.2687 5 2.5375 2.6913 0.1511 0.1538 1.0182 6 2.0793 2.0961 0.0169 0.0169 1.0000 7 2.8030 2.8782 0.0507 0.0753 1.4849 8 6.2249 4.5961 -1.6614 -1.6288 0.9804 9 2.5375 2.7055 0.1511 0.1679 1.1118 10 2.0793 2.0961 0.0169 0.0169 1.0000 11 2.8030 2.8404 0.0507 0.0374 0.7373 12 2.0608 2.0899 0.0291 0.0291 1.0000 13 4.4818 4.7538 0.3046 0.2720 0.8931 14 2.8300 2.8243 0.0129 -0.0057 -0.4423 15 2.7392 2.6609 -0.0999 -0.0784 0.7848 16 2.0782 2.0724 -0.0058 -0.0058 17 2.0782 2.0724 -0.0058 -0.0058 18 2.1230 2.1190 -0.0039 -0.0039 19 2.1280 2.1090 -0.0065 -0.0190 20 2.8733 2.8965 0.0055 0.0231 21 2.1280 2.1216 -0.0065 -0.0065 22 2.1230 2.1190 -0.0039 -0.0039 23 2.2990 2.3020 0.0030 0.0030 24 2.6631 2.6873 -0.0106 0.0242 -2.2792 25 2.6631 2.6918 -0.0105 0.0287 -2.7217 26 2.2990 2.3020 0.0031 0.0031 27 1.7569 1.8442 0.0780 0.0873 1.1191 28 1.4170 1.6345 0.2477 0.2175 0.8781 29 1.5557 1.7984 0.2117 0.2427 1.1463 30 2.2752 2.1776 -0.1662 -0.0976 0.5873 31 1.8845 1.8670 -0.0338 -0.0175 0.5188 32 2.1234 2.0657 -0.1125 -0.0577 0.5130 33 1.5855 1.6978 0.1554 0.1123 0.7222 34 1.5653 1.7366 0.1805 0.1714 0.9492 35 1.5910 1.7177 0.1345 0.1266 0.9413 36 2.1233 2.1104 -0.0820 -0.0129 0.1572 37 2.1384 2.1091 -0.1320 -0.0293 0.2221 38 2.0209 1.9543 -0.0387 -0.0667 1.7230 39 1.4672 1.6482 0.2146 0.1810 0.8434 40 2.0425 1.9919 -0.0581 -0.0506 0.8712 41 1.1943 1.4917 0.3330 0.2975 0.8934 42 2.1233 2.0490 -0.0820 -0.0743 0.9064 43 2.1384 2.1636 -0.1320 0.0252 -0.1911 44 2.0209 1.9770 -0.0387 -0.0440 1.1362 45 1.8518 1.8812 0.0306 0.0294 0.9608 46 2.2752 2.1714 -0.1662 -0.1039 0.6250 47 1.8767 1.8253 -0.0823 -0.0514 0.6247 48 1.8845 1.8997 -0.0338 0.0152 -0.4489 49 1.4039 1.6615 0.2543 0.2576 1.0131 50 1.4689 1.7304 0.2551 0.2615 1.0254 51 0.8389 0.9548 0.1514 0.1158 0.7650 52 2.1234 2.0350 -0.1125 -0.0885 0.7863 53 2.0925 2.4577 0.3281 0.3652 1.1132 54 2.1034 2.0501 -0.0545 -0.0534 0.9794 55 2.1291 2.1041 -0.0201 -0.0250 1.2455 56 2.0507 2.1286 0.0745 0.0779 1.0454 57 2.1034 2.0625 -0.0545 -0.0409 0.7514 58 2.1291 2.1042 -0.0201 -0.0248 1.2391 59 2.0507 2.1137 0.0745 0.0630 0.8450 60 1.9086 1.9003 -0.0038 -0.0084 61 1.8791 1.8589 0.0160 -0.0202 -1.2661 62 2.0006 1.9602 -0.0401 -0.0403 1.0072 63 1.8619 1.8595 0.0084 -0.0023 64 1.9001 1.8991 0.0123 -0.0010 -0.0795 65 1.9086 1.9818 0.0093 0.0732 66 2.0717 1.5749 -0.4590 -0.4968 1.0823 67 2.0006 1.9885 -0.0401 -0.0121 0.3017 68 1.8791 1.8939 0.0110 0.0148 1.3418 69 1.9086 1.8889 0.0011 -0.0197 70 1.9086 1.9248 0.0080 0.0161 71 1.9001 1.8895 0.0135 -0.0106 -0.7856 72 1.8619 1.8747 0.0084 0.0129 73 2.3508 2.3582 -0.0138 0.0073 -0.5312 74 1.8898 1.8657 0.0243 -0.0241 -0.9911 75 2.0425 2.0591 -0.0107 0.0165 -1.5518 76 1.8898 1.8804 0.0243 -0.0094 -0.3862 77 2.3508 2.3463 -0.0137 -0.0045 0.3282 78 2.0425 2.0551 -0.0108 0.0126 -1.1672 79 1.8761 1.9109 0.0186 0.0348 1.8688 80 -1.1050 -1.0954 0.0769 0.0095 0.1241 81 3.0549 3.0387 -3.0807 -0.0162 0.0053 82 1.0340 1.0474 0.0149 0.0134 0.8979 83 2.9159 2.9592 -3.0019 0.0432 -0.0144 84 0.7926 0.8101 0.1237 0.0175 0.1414 85 -1.2283 -1.1812 0.0777 0.0471 0.6059 86 0.7823 0.8610 0.1443 0.0787 0.5455 87 -1.3410 -1.2881 0.1282 0.0529 0.4130 88 2.9212 3.0038 0.0823 0.0826 1.0035 89 0.0628 0.0557 -0.0313 -0.0071 0.2279 90 -1.5264 -1.8567 -0.2960 -0.3303 1.1160 91 1.6160 1.9164 0.2533 0.3004 1.1862 92 1.5891 1.9053 0.2648 0.3162 1.1942 93 -0.0002 -0.0071 0.0001 -0.0070 94 0.8613 0.9867 0.1515 0.1254 0.8278 95 -3.1409 -2.5172 0.5494 0.6238 1.1354 96 -1.5529 -1.8520 -0.2847 -0.2991 1.0507 97 3.1411 2.5187 -0.5494 -0.6223 1.1328 98 -2.2806 -2.7706 -0.3980 -0.4900 1.2310 99 0.0003 0.0087 -0.0001 0.0084 100 -1.7616 -1.9210 -0.1672 -0.1594 0.9532 101 1.3805 1.2787 -0.1542 -0.1017 0.6598 102 0.0000 0.0186 -0.0091 0.0186 103 -3.1411 -3.0649 0.0040 0.0762 104 3.1413 2.5908 -0.5433 -0.5505 1.0133 105 0.0002 -0.4927 -0.5302 -0.4929 0.9295 106 1.5752 1.3368 -0.2879 -0.2385 0.8283 107 -1.5655 -1.7740 -0.2910 -0.2084 0.7162 108 -3.1346 -3.1018 3.1348 0.0328 0.0105 109 0.0079 0.0707 -0.0099 0.0628 110 -0.0290 -0.4847 -0.4886 -0.4557 0.9327 111 3.1135 2.6878 -0.4918 -0.4257 0.8657 112 -1.2869 -1.1517 0.1089 0.1352 1.2413 113 2.8686 2.9801 0.1169 0.1115 0.9546 114 0.8521 0.9509 0.1000 0.0988 0.9881 115 0.3143 0.6588 0.3232 0.3445 1.0660 116 -1.8135 -1.4926 0.3311 0.3209 0.9691 117 2.4532 2.7614 0.3143 0.3081 0.9805 118 -2.8613 -2.9644 2.9869 -0.1031 -0.0345 119 1.2941 1.1673 -0.1468 -0.1268 0.8637 120 -0.7224 -0.8619 -0.1637 -0.1395 0.8526 121 0.9608 0.9463 -0.0049 -0.0145 122 -3.0637 -3.0909 3.0757 -0.0271 -0.0088 123 -0.9078 -1.0308 -0.0816 -0.1230 1.5076 124 3.1012 3.0881 0.0026 -0.0131 125 -0.9233 -0.9490 -0.0584 -0.0257 0.4404 126 1.2327 1.1111 -0.0741 -0.1216 1.6417 127 -1.2817 -1.2141 0.1089 0.0677 0.6217 128 0.9770 1.0320 0.0479 0.0550 1.1488 129 3.1329 3.0921 -3.1094 -0.0409 0.0131 130 -1.0712 -1.0178 0.0358 0.0533 1.4874 131 2.0718 2.0441 0.0380 -0.0277 -0.7286 132 -3.1342 -3.1145 -0.0004 0.0197 133 0.0087 -0.0526 0.0018 -0.0614 134 -0.0294 0.5097 0.5178 0.5391 1.0410 135 3.1135 -2.7116 -2.6216 -5.8251 2.2220 136 -2.6529 -2.8690 -0.2250 -0.2161 0.9603 137 -0.6364 -0.8700 -0.2081 -0.2337 1.1226 138 1.4914 1.3098 -0.2114 -0.1816 0.8590 139 2.4537 1.8033 -0.6516 -0.6504 0.9982 140 -1.8130 -2.4810 -0.6347 -0.6680 1.0524 141 0.3147 -0.3012 -0.6380 -0.6159 0.9654 142 -0.7228 -0.8732 -0.1392 -0.1505 1.0809 143 1.2937 1.1257 -0.1223 -0.1680 1.3737 144 -2.8617 -2.9777 -0.1256 -0.1160 0.9234 145 1.0205 1.1652 0.1109 0.1447 1.3045 146 -3.0113 -2.9871 -0.0566 0.0242 -0.4272 147 -1.1384 -1.4167 -0.2979 -0.2783 0.9341 148 3.1410 3.0840 -0.0040 -0.0570 149 -0.0005 -0.0329 0.0092 -0.0324 150 -1.3085 -1.2366 0.1181 0.0719 0.6086 151 1.8333 1.9297 0.1313 0.0964 0.7344 152 0.0001 0.5184 0.5300 0.5183 0.9780 153 -3.1413 -2.5984 0.5432 0.5429 0.9994 154 -0.9870 -0.6316 0.4049 0.3555 0.8779 155 2.1547 2.5348 0.4182 0.3801 0.9088 156 -0.1288 -0.0962 0.0644 0.0327 0.5070 157 3.0115 3.1256 0.0620 0.1141 1.8386 158 3.0119 3.0141 -3.0738 0.0022 -0.0007 159 -0.1309 -0.0474 0.0654 0.0836 1.2781 160 1.0656 0.8282 -0.2599 -0.2374 0.9137 161 3.1127 2.8546 -0.2513 -0.2581 1.0270 162 -1.1182 -1.3383 -0.2265 -0.2201 0.9718 163 -0.4346 -0.2507 0.2175 0.1839 0.8456 164 1.6770 1.8839 0.2105 0.2069 0.9825 165 -2.5781 -2.3529 0.2336 0.2252 0.9642 166 -2.5781 -2.3558 0.2405 0.2223 0.9245 167 -0.4665 -0.2212 0.2335 0.2453 1.0503 168 1.5615 1.8252 0.2566 0.2636 1.0275 169 1.6770 1.8598 0.2174 0.1828 0.8408 170 -2.4946 -2.2888 0.2105 0.2058 0.9775 171 -0.4665 -0.2424 0.2335 0.2241 0.9597 172 0.0005 0.0448 -0.0154 0.0443 -2.8713 173 -3.1410 -3.0771 3.1369 0.0639 0.0204 174 -0.0003 -0.0399 0.0154 -0.0396 -2.5803 175 3.1409 3.0548 -3.1368 -0.0861 0.0275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1613 2.8022 1.5358 calculate D2E/DX2 analyti! ! R2 R(1,4) 1.404 1.3487 1.5487 calculate D2E/DX2 analyti! ! R3 R(1,5) 1.1059 1.0905 1.1213 calculate D2E/DX2 analyti! ! R4 R(1,20) 1.4994 1.4976 1.5111 calculate D2E/DX2 analyti! ! R5 R(2,7) 1.4242 1.3428 1.5026 calculate D2E/DX2 analyti! ! R6 R(2,10) 1.1092 1.1003 1.1182 calculate D2E/DX2 analyti! ! R7 R(2,14) 1.5231 1.4833 1.5369 calculate D2E/DX2 analyti! ! R8 R(3,4) 2.4322 3.2941 1.5358 calculate D2E/DX2 analyti! ! R9 R(3,8) 1.4317 1.3428 1.5027 calculate D2E/DX2 analyti! ! R10 R(3,9) 1.1092 1.1003 1.1181 calculate D2E/DX2 analyti! ! R11 R(3,11) 1.5031 1.4833 1.5369 calculate D2E/DX2 analyti! ! R12 R(4,6) 1.1059 1.0905 1.1213 calculate D2E/DX2 analyti! ! R13 R(4,13) 2.5156 2.3716 2.694 calculate D2E/DX2 analyti! ! R14 R(4,19) 1.4945 1.4976 1.5112 calculate D2E/DX2 analyti! ! R15 R(7,8) 1.4081 1.4495 1.3438 calculate D2E/DX2 analyti! ! R16 R(7,18) 1.0967 1.0997 1.0936 calculate D2E/DX2 analyti! ! R17 R(8,17) 1.0967 1.0997 1.0936 calculate D2E/DX2 analyti! ! R18 R(11,12) 1.1214 1.1234 1.1193 calculate D2E/DX2 analyti! ! R19 R(11,13) 1.116 1.1261 1.1193 calculate D2E/DX2 analyti! ! R20 R(11,14) 1.5328 1.5205 1.5263 calculate D2E/DX2 analyti! ! R21 R(14,15) 1.1227 1.1261 1.1193 calculate D2E/DX2 analyti! ! R22 R(14,16) 1.1213 1.1234 1.1193 calculate D2E/DX2 analyti! ! R23 R(19,21) 1.2182 1.2166 1.2198 calculate D2E/DX2 analyti! ! R24 R(19,22) 1.4221 1.4093 1.398 calculate D2E/DX2 analyti! ! R25 R(20,22) 1.4244 1.4093 1.3981 calculate D2E/DX2 analyti! ! R26 R(20,23) 1.2182 1.2166 1.2198 calculate D2E/DX2 analyti! ! A1 A(2,1,4) 105.6664 100.6642 109.6037 calculate D2E/DX2 analyti! ! A2 A(2,1,5) 93.6514 81.1878 109.5747 calculate D2E/DX2 analyti! ! A3 A(2,1,20) 103.0387 89.1322 113.3952 calculate D2E/DX2 analyti! ! A4 A(4,1,5) 124.7683 130.3618 111.3139 calculate D2E/DX2 analyti! ! A5 A(4,1,20) 106.9703 107.9736 104.1059 calculate D2E/DX2 analyti! ! A6 A(5,1,20) 118.3572 121.6647 108.7693 calculate D2E/DX2 analyti! ! A7 A(1,2,7) 97.2753 90.8434 108.6552 calculate D2E/DX2 analyti! ! A8 A(1,2,10) 99.5011 89.6829 110.3706 calculate D2E/DX2 analyti! ! A9 A(1,2,14) 98.4145 91.1598 106.5736 calculate D2E/DX2 analyti! ! A10 A(7,2,10) 120.9195 121.6579 112.2643 calculate D2E/DX2 analyti! ! A11 A(7,2,14) 120.8409 122.5207 107.3955 calculate D2E/DX2 analyti! ! A12 A(10,2,14) 111.9713 115.7918 111.3571 calculate D2E/DX2 analyti! ! A13 A(4,3,8) 94.4347 84.0627 108.6573 calculate D2E/DX2 analyti! ! A14 A(4,3,9) 114.1265 117.027 110.3689 calculate D2E/DX2 analyti! ! A15 A(4,3,11) 85.4691 68.4256 106.5792 calculate D2E/DX2 analyti! ! A16 A(8,3,9) 117.4014 121.6582 112.2656 calculate D2E/DX2 analyti! ! A17 A(8,3,11) 123.965 122.5192 107.3875 calculate D2E/DX2 analyti! ! A18 A(9,3,11) 113.273 115.7916 111.358 calculate D2E/DX2 analyti! ! A19 A(1,4,3) 107.7867 106.1027 109.608 calculate D2E/DX2 analyti! ! A20 A(1,4,6) 124.4096 130.3617 111.3161 calculate D2E/DX2 analyti! ! A21 A(1,4,13) 104.5844 107.5284 98.1033 calculate D2E/DX2 analyti! ! A22 A(1,4,19) 108.842 107.9736 104.1047 calculate D2E/DX2 analyti! ! A23 A(3,4,6) 95.1963 80.4385 109.5736 calculate D2E/DX2 analyti! ! A24 A(3,4,19) 99.1474 84.1629 113.3898 calculate D2E/DX2 analyti! ! A25 A(6,4,13) 54.7046 48.067 65.4205 calculate D2E/DX2 analyti! ! A26 A(6,4,19) 116.5955 121.6647 108.7706 calculate D2E/DX2 analyti! ! A27 A(13,4,19) 140.8167 119.892 157.4875 calculate D2E/DX2 analyti! ! A28 A(2,7,8) 117.4606 120.5173 114.2755 calculate D2E/DX2 analyti! ! A29 A(2,7,18) 120.5558 121.9876 119.6885 calculate D2E/DX2 analyti! ! A30 A(8,7,18) 121.959 117.4951 126.0352 calculate D2E/DX2 analyti! ! A31 A(3,8,7) 118.171 120.5169 114.273 calculate D2E/DX2 analyti! ! A32 A(3,8,17) 120.5642 121.988 119.69 calculate D2E/DX2 analyti! ! A33 A(7,8,17) 121.1035 117.4951 126.0361 calculate D2E/DX2 analyti! ! A34 A(3,11,12) 108.8769 109.3564 108.9243 calculate D2E/DX2 analyti! ! A35 A(3,11,13) 106.507 107.6649 109.4941 calculate D2E/DX2 analyti! ! A36 A(3,11,14) 112.3119 114.6237 110.0333 calculate D2E/DX2 analyti! ! A37 A(12,11,13) 106.5423 106.6768 107.6451 calculate D2E/DX2 analyti! ! A38 A(12,11,14) 108.8116 108.8676 110.2761 calculate D2E/DX2 analyti! ! A39 A(13,11,14) 113.5497 109.3564 110.4192 calculate D2E/DX2 analyti! ! A40 A(4,13,11) 90.2375 118.6993 66.1065 calculate D2E/DX2 analyti! ! A41 A(2,14,11) 113.9323 114.6248 110.0344 calculate D2E/DX2 analyti! ! A42 A(2,14,15) 108.5134 107.6645 108.9299 calculate D2E/DX2 analyti! ! A43 A(2,14,16) 108.2277 109.3564 109.4866 calculate D2E/DX2 analyti! ! A44 A(11,14,15) 110.2804 109.3561 110.2785 calculate D2E/DX2 analyti! ! A45 A(11,14,16) 108.2584 108.8674 110.418 calculate D2E/DX2 analyti! ! A46 A(15,14,16) 107.4142 106.6766 107.6448 calculate D2E/DX2 analyti! ! A47 A(4,19,21) 135.1123 134.6922 133.1107 calculate D2E/DX2 analyti! ! A48 A(4,19,22) 106.8975 108.279 111.0669 calculate D2E/DX2 analyti! ! A49 A(21,19,22) 117.9768 117.0288 115.807 calculate D2E/DX2 analyti! ! A50 A(1,20,22) 107.7412 108.2793 111.0662 calculate D2E/DX2 analyti! ! A51 A(1,20,23) 134.435 134.6922 133.1252 calculate D2E/DX2 analyti! ! A52 A(22,20,23) 117.7494 117.0285 115.7934 calculate D2E/DX2 analyti! ! A53 A(19,22,20) 109.4872 107.4945 109.627 calculate D2E/DX2 analyti! ! D1 D(4,1,2,7) -62.7631 -63.3102 -54.4943 calculate D2E/DX2 analyti! ! D2 D(4,1,2,10) 174.1046 175.0329 -177.9935 calculate D2E/DX2 analyti! ! D3 D(4,1,2,14) 60.0108 59.2421 60.9542 calculate D2E/DX2 analyti! ! D4 D(5,1,2,7) 169.5487 167.0713 -176.9165 calculate D2E/DX2 analyti! ! D5 D(5,1,2,10) 46.4164 45.4144 59.5844 calculate D2E/DX2 analyti! ! D6 D(5,1,2,14) -67.6774 -70.3764 -61.468 calculate D2E/DX2 analyti! ! D7 D(20,1,2,7) 49.3297 44.8204 61.353 calculate D2E/DX2 analyti! ! D8 D(20,1,2,10) -73.8027 -76.8364 -62.1462 calculate D2E/DX2 analyti! ! D9 D(20,1,2,14) 172.1036 167.3728 176.8014 calculate D2E/DX2 analyti! ! D10 D(2,1,4,3) 3.1909 3.6002 0.0089 calculate D2E/DX2 analyti! ! D11 D(2,1,4,6) -106.3834 -87.4576 -121.3746 calculate D2E/DX2 analyti! ! D12 D(2,1,4,19) 109.8026 92.5899 121.6123 calculate D2E/DX2 analyti! ! D13 D(5,1,4,3) 109.1654 91.0473 121.3896 calculate D2E/DX2 analyti! ! D14 D(5,1,4,6) -0.4089 -0.0106 0.006 calculate D2E/DX2 analyti! ! D15 D(5,1,4,13) 56.5366 49.3512 66.7122 calculate D2E/DX2 analyti! ! D16 D(5,1,4,19) -144.223 -179.963 -117.0071 calculate D2E/DX2 analyti! ! D17 D(20,1,4,3) -106.1123 -88.9724 -121.5993 calculate D2E/DX2 analyti! ! D18 D(20,1,4,6) 144.3135 179.9698 117.0172 calculate D2E/DX2 analyti! ! D19 D(20,1,4,13) -158.7411 -130.6685 -176.2766 calculate D2E/DX2 analyti! ! D20 D(20,1,4,19) 0.4994 0.0173 0.0041 calculate D2E/DX2 analyti! ! D21 D(2,1,20,22) -110.0649 -100.9336 -120.0934 calculate D2E/DX2 analyti! ! D22 D(2,1,20,23) 73.2653 79.0943 61.4267 calculate D2E/DX2 analyti! ! D23 D(4,1,20,22) 1.0642 -0.001 -1.0383 calculate D2E/DX2 analyti! ! D24 D(4,1,20,23) -175.6055 -179.9731 -179.5182 calculate D2E/DX2 analyti! ! D25 D(5,1,20,22) 148.4404 179.9814 117.727 calculate D2E/DX2 analyti! ! D26 D(5,1,20,23) -28.2294 0.0093 -60.7529 calculate D2E/DX2 analyti! ! D27 D(1,2,7,8) 76.5904 90.2534 57.2634 calculate D2E/DX2 analyti! ! D28 D(1,2,7,18) -101.6399 -89.6973 -123.0473 calculate D2E/DX2 analyti! ! D29 D(10,2,7,8) -177.7194 -179.5992 179.6215 calculate D2E/DX2 analyti! ! D30 D(10,2,7,18) 4.0503 0.4502 -0.6892 calculate D2E/DX2 analyti! ! D31 D(14,2,7,8) -27.7714 -1.6603 -57.6512 calculate D2E/DX2 analyti! ! D32 D(14,2,7,18) 153.9984 178.3891 122.0382 calculate D2E/DX2 analyti! ! D33 D(1,2,14,11) -65.9869 -73.7326 -61.2523 calculate D2E/DX2 analyti! ! D34 D(1,2,14,15) 170.747 164.356 177.7463 calculate D2E/DX2 analyti! ! D35 D(1,2,14,16) 54.4797 48.8194 60.2769 calculate D2E/DX2 analyti! ! D36 D(7,2,14,11) 37.7475 18.0076 55.0414 calculate D2E/DX2 analyti! ! D37 D(7,2,14,15) -85.5185 -103.9037 -65.96 calculate D2E/DX2 analyti! ! D38 D(7,2,14,16) 158.2142 140.5597 176.5706 calculate D2E/DX2 analyti! ! D39 D(10,2,14,11) -169.8505 -163.9408 178.3277 calculate D2E/DX2 analyti! ! D40 D(10,2,14,15) 66.8835 74.1478 57.3263 calculate D2E/DX2 analyti! ! D41 D(10,2,14,16) -49.3838 -41.3888 -60.1432 calculate D2E/DX2 analyti! ! D42 D(8,3,4,1) 54.2178 55.0471 54.4819 calculate D2E/DX2 analyti! ! D43 D(8,3,4,6) -177.0929 -175.5385 176.9089 calculate D2E/DX2 analyti! ! D44 D(8,3,4,19) -59.0606 -52.011 -61.3634 calculate D2E/DX2 analyti! ! D45 D(9,3,4,1) 176.9369 177.6846 177.983 calculate D2E/DX2 analyti! ! D46 D(9,3,4,6) -54.3738 -52.901 -59.5899 calculate D2E/DX2 analyti! ! D47 D(9,3,4,19) 63.6586 70.6265 62.1378 calculate D2E/DX2 analyti! ! D48 D(11,3,4,1) -69.5601 -73.4387 -60.9612 calculate D2E/DX2 analyti! ! D49 D(11,3,4,6) 59.1292 55.9757 61.4659 calculate D2E/DX2 analyti! ! D50 D(11,3,4,19) 177.1615 179.5031 -176.8064 calculate D2E/DX2 analyti! ! D51 D(4,3,8,7) -58.3176 -61.3726 -57.2646 calculate D2E/DX2 analyti! ! D52 D(4,3,8,17) 117.1164 118.7032 123.0587 calculate D2E/DX2 analyti! ! D53 D(9,3,8,7) -178.4497 -179.5761 -179.6229 calculate D2E/DX2 analyti! ! D54 D(9,3,8,17) -3.0156 0.4997 0.7004 calculate D2E/DX2 analyti! ! D55 D(11,3,8,7) 29.2013 -1.6865 57.6533 calculate D2E/DX2 analyti! ! D56 D(11,3,8,17) -155.3647 178.3893 -122.0234 calculate D2E/DX2 analyti! ! D57 D(4,3,11,12) -164.3791 -151.9979 -177.7838 calculate D2E/DX2 analyti! ! D58 D(4,3,11,13) -49.849 -36.4608 -60.313 calculate D2E/DX2 analyti! ! D59 D(4,3,11,14) 75.0447 85.4505 61.2219 calculate D2E/DX2 analyti! ! D60 D(8,3,11,12) 103.3203 140.5842 65.9212 calculate D2E/DX2 analyti! ! D61 D(8,3,11,13) -142.1496 -103.8788 -176.608 calculate D2E/DX2 analyti! ! D62 D(8,3,11,14) -17.2559 18.0326 -55.0732 calculate D2E/DX2 analyti! ! D63 D(9,3,11,12) -50.0316 -41.4109 -57.3619 calculate D2E/DX2 analyti! ! D64 D(9,3,11,13) 64.4985 74.1262 60.1089 calculate D2E/DX2 analyti! ! D65 D(9,3,11,14) -170.6078 -163.9625 -178.3563 calculate D2E/DX2 analyti! ! D66 D(1,4,13,11) 66.7606 58.4721 71.1793 calculate D2E/DX2 analyti! ! D67 D(6,4,13,11) -171.1506 -172.5368 -179.0265 calculate D2E/DX2 analyti! ! D68 D(19,4,13,11) -81.1701 -65.2263 -99.3634 calculate D2E/DX2 analyti! ! D69 D(1,4,19,21) 176.6979 179.9638 179.5036 calculate D2E/DX2 analyti! ! D70 D(1,4,19,22) -1.8854 -0.0283 1.0313 calculate D2E/DX2 analyti! ! D71 D(3,4,19,21) -70.8522 -74.9693 -61.4397 calculate D2E/DX2 analyti! ! D72 D(3,4,19,22) 110.5646 105.0385 120.088 calculate D2E/DX2 analyti! ! D73 D(6,4,19,21) 29.7045 0.0064 60.7356 calculate D2E/DX2 analyti! ! D74 D(6,4,19,22) -148.8787 -179.9857 -117.7366 calculate D2E/DX2 analyti! ! D75 D(13,4,19,21) -36.1855 -56.5523 -10.1522 calculate D2E/DX2 analyti! ! D76 D(13,4,19,22) 145.2312 123.4555 171.3755 calculate D2E/DX2 analyti! ! D77 D(2,7,8,3) -5.5092 -7.3816 0.0037 calculate D2E/DX2 analyti! ! D78 D(2,7,8,17) 179.0825 172.546 179.6563 calculate D2E/DX2 analyti! ! D79 D(18,7,8,3) 172.6945 172.5712 -179.6626 calculate D2E/DX2 analyti! ! D80 D(18,7,8,17) -2.7138 -7.5012 -0.0099 calculate D2E/DX2 analyti! ! D81 D(3,11,13,4) 47.4507 61.0554 31.2752 calculate D2E/DX2 analyti! ! D82 D(12,11,13,4) 163.5567 178.3472 149.5453 calculate D2E/DX2 analyti! ! D83 D(14,11,13,4) -76.6815 -64.0689 -90.0269 calculate D2E/DX2 analyti! ! D84 D(3,11,14,2) -14.3624 -24.8994 0.0216 calculate D2E/DX2 analyti! ! D85 D(3,11,14,15) 107.9376 96.0859 120.2107 calculate D2E/DX2 analyti! ! D86 D(3,11,14,16) -134.8119 -147.7155 -120.9504 calculate D2E/DX2 analyti! ! D87 D(12,11,14,2) -134.9763 -147.7149 -120.1584 calculate D2E/DX2 analyti! ! D88 D(12,11,14,15) -12.6763 -26.7297 0.0307 calculate D2E/DX2 analyti! ! D89 D(12,11,14,16) 104.5742 89.4689 118.8697 calculate D2E/DX2 analyti! ! D90 D(13,11,14,2) 106.5608 96.0859 121.003 calculate D2E/DX2 analyti! ! D91 D(13,11,14,15) -131.1392 -142.9288 -118.8079 calculate D2E/DX2 analyti! ! D92 D(13,11,14,16) -13.8887 -26.7302 0.0311 calculate D2E/DX2 analyti! ! D93 D(4,19,22,20) 2.5646 0.0271 -1.7404 calculate D2E/DX2 analyti! ! D94 D(21,19,22,20) -176.3033 -179.9666 179.4984 calculate D2E/DX2 analyti! ! D95 D(1,20,22,19) -2.2875 -0.0168 1.7432 calculate D2E/DX2 analyti! ! D96 D(23,20,22,19) 175.026 179.9609 -179.489 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 0.261501 6.781291 -2.799164 2 6 0 -0.424487 7.974827 -1.132937 3 6 0 -0.066280 5.544314 0.087920 4 6 0 0.540617 5.512372 -2.267094 5 1 0 1.026452 7.519389 -3.104300 6 1 0 1.559044 5.113854 -2.102677 7 6 0 -1.587731 7.210809 -0.830627 8 6 0 -1.405248 5.992369 -0.148887 9 1 0 0.062562 4.570206 0.602586 10 1 0 -0.504684 8.960810 -1.634721 11 6 0 1.109928 6.464896 0.255922 12 1 0 1.370970 6.524999 1.344808 13 1 0 1.973351 5.971983 -0.251096 14 6 0 0.821219 7.878363 -0.261871 15 1 0 0.711634 8.592689 0.597277 16 1 0 1.701029 8.216511 -0.869329 17 1 0 -2.260607 5.363886 0.126926 18 1 0 -2.579162 7.555174 -1.148721 19 6 0 -0.484474 4.544679 -2.763519 20 6 0 -0.969274 6.640582 -3.643879 21 8 0 -0.666726 3.345720 -2.648406 22 8 0 -1.397762 5.284457 -3.564115 23 8 0 -1.594395 7.391041 -4.371882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.161348 0.000000 3 C 3.157975 2.743392 0.000000 4 C 1.403980 2.877746 2.432166 0.000000 5 H 1.105915 2.489764 3.909636 2.228244 0.000000 6 H 2.224647 3.613856 2.761464 1.105912 2.659606 7 C 2.734828 1.424167 2.436339 3.078634 3.478328 8 C 3.228687 2.420823 1.431665 2.916091 4.120610 9 H 4.062066 3.852363 1.109220 3.057985 4.834023 10 H 2.587136 1.109225 3.851251 3.658452 2.565489 11 C 3.186453 2.561884 1.503051 2.756270 3.522785 12 H 4.297571 3.385984 2.146439 3.841970 4.571878 13 H 3.174596 3.246330 2.111381 2.515595 3.381103 14 C 2.820409 1.523103 2.521467 3.114092 2.872349 15 H 3.875513 2.160131 3.187034 4.209777 3.866880 16 H 2.802920 2.155392 3.343702 3.257710 2.436417 17 H 4.114860 3.431560 2.202078 3.687850 5.088397 18 H 3.375237 2.195218 3.447812 3.893176 4.101954 19 C 2.358004 3.798462 3.050387 1.494550 3.353794 20 C 1.499383 2.895140 3.992935 2.334131 2.246413 21 O 3.561949 4.876880 3.561155 2.509473 4.527053 22 O 2.361952 3.754462 3.895860 2.343400 3.329139 23 O 2.507905 3.492887 5.063138 3.538052 2.914117 6 7 8 9 10 6 H 0.000000 7 C 3.989677 0.000000 8 C 3.657336 1.408071 0.000000 9 H 3.139022 3.427879 2.177550 0.000000 10 H 4.390560 2.209539 3.439529 4.960314 0.000000 11 C 2.754996 3.002390 2.590996 2.192488 3.522938 12 H 3.729860 3.735876 3.197218 2.466585 4.281220 13 H 2.082400 3.814689 3.380206 2.518903 4.121670 14 C 3.402273 2.563621 2.920084 3.502393 2.194180 15 H 4.484434 3.039011 3.435056 4.074518 2.568416 16 H 3.341824 3.439313 3.887775 4.259889 2.450505 17 H 4.429828 2.186503 1.096679 2.500659 4.373160 18 H 4.898450 1.096679 2.195473 4.353827 2.552541 19 C 2.221854 3.472966 3.127288 3.410361 4.558158 20 C 3.331455 2.936330 3.581232 4.835660 3.104194 21 O 2.894507 4.369380 3.714534 3.549672 5.708157 22 O 3.302666 3.349459 3.487833 4.472594 4.246848 23 O 4.503226 3.545844 4.452611 5.953818 3.338217 11 12 13 14 15 11 C 0.000000 12 H 1.121351 0.000000 13 H 1.116032 1.793209 0.000000 14 C 1.532760 2.171460 2.227512 0.000000 15 H 2.191499 2.295401 3.029813 1.122678 0.000000 16 H 2.164196 2.805807 2.343987 1.121345 1.808686 17 H 3.548151 4.002470 4.294076 3.996425 4.413685 18 H 4.095255 4.783564 4.902815 3.528958 3.867077 19 C 3.917445 4.923687 3.793464 4.367668 5.395555 20 C 4.422940 5.511543 4.540600 4.021933 4.962216 21 O 4.617453 5.495978 4.428810 5.334265 6.321789 22 O 4.719600 5.770819 4.776316 4.749425 5.719365 23 O 5.439456 6.497997 5.632354 4.792167 5.608411 16 17 18 19 20 16 H 0.000000 17 H 4.982424 0.000000 18 H 4.339983 2.555483 0.000000 19 C 4.674048 3.490046 4.007289 0.000000 20 C 4.160793 4.185268 3.107094 2.324409 0.000000 21 O 5.700525 3.783639 4.860655 1.218183 3.455231 22 O 5.045921 3.791385 3.519374 1.422083 1.424444 23 O 4.879456 4.979204 3.374236 3.452613 1.218176 21 22 23 21 O 0.000000 22 O 2.265312 0.000000 23 O 4.493948 2.264697 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 0.401895 -0.736118 -1.011218 2 6 0 -1.241930 -1.417849 0.215365 3 6 0 -1.545145 1.301525 0.413512 4 6 0 0.303617 0.664254 -1.032654 5 1 0 0.139351 -1.399758 -1.856026 6 1 0 -0.042025 1.253249 -1.902516 7 6 0 -0.831868 -0.795187 1.428787 8 6 0 -1.045371 0.591173 1.551621 9 1 0 -1.683670 2.397269 0.516094 10 1 0 -1.135451 -2.512633 0.072218 11 6 0 -2.424406 0.687798 -0.639769 12 1 0 -3.480140 1.027532 -0.474136 13 1 0 -2.100365 1.121696 -1.615606 14 6 0 -2.387495 -0.844195 -0.608313 15 1 0 -3.354013 -1.248530 -0.204875 16 1 0 -2.282226 -1.214777 -1.661405 17 1 0 -0.766192 1.128558 2.465941 18 1 0 -0.342471 -1.379275 2.217480 19 6 0 1.433468 1.239582 -0.241381 20 6 0 1.605222 -1.077776 -0.184523 21 8 0 1.828981 2.364946 0.005791 22 8 0 2.172110 0.142878 0.282042 23 8 0 2.178819 -2.114396 0.098952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2113100 0.8086160 0.6252828 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3270642927 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess 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 of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.313942990432E-01 A.U. after 16 cycles Convg = 0.9382D-08 -V/T = 0.9993 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.21D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.79D-03 Max=2.99D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.43D-04 Max=6.05D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.28D-04 Max=1.93D-03 LinEq1: Iter= 4 NonCon= 69 RMS=3.02D-05 Max=5.18D-04 LinEq1: Iter= 5 NonCon= 44 RMS=6.84D-06 Max=1.06D-04 LinEq1: Iter= 6 NonCon= 12 RMS=1.48D-06 Max=2.04D-05 LinEq1: Iter= 7 NonCon= 0 RMS=3.08D-07 Max=4.62D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -1.53087 -1.44165 -1.42932 -1.36658 -1.22697 Alpha occ. eigenvalues -- -1.18741 -1.15463 -0.96995 -0.88966 -0.86229 Alpha occ. eigenvalues -- -0.82187 -0.80743 -0.67443 -0.65351 -0.64720 Alpha occ. eigenvalues -- -0.63501 -0.63165 -0.59345 -0.58502 -0.56480 Alpha occ. eigenvalues -- -0.55094 -0.54272 -0.53741 -0.52587 -0.51836 Alpha occ. eigenvalues -- -0.47621 -0.46601 -0.45468 -0.45093 -0.44304 Alpha occ. eigenvalues -- -0.42706 -0.42142 -0.37252 -0.33064 Alpha virt. eigenvalues -- -0.04501 -0.02065 0.03136 0.05528 0.06416 Alpha virt. eigenvalues -- 0.06715 0.09706 0.10452 0.11581 0.11720 Alpha virt. eigenvalues -- 0.12397 0.12783 0.13552 0.14125 0.14167 Alpha virt. eigenvalues -- 0.14350 0.14387 0.15222 0.15407 0.15758 Alpha virt. eigenvalues -- 0.16064 0.16303 0.17672 0.18383 0.19307 Alpha virt. eigenvalues -- 0.19981 0.22821 0.23312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.161633 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.111710 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.088163 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.237954 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.827168 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831166 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.128893 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.150637 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.868955 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866564 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.134371 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.904174 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.906129 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.135716 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900027 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.914222 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.849395 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846606 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.668409 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.675929 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258355 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.278762 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.255063 Mulliken atomic charges: 1 1 C -0.161633 2 C -0.111710 3 C -0.088163 4 C -0.237954 5 H 0.172832 6 H 0.168834 7 C -0.128893 8 C -0.150637 9 H 0.131045 10 H 0.133436 11 C -0.134371 12 H 0.095826 13 H 0.093871 14 C -0.135716 15 H 0.099973 16 H 0.085778 17 H 0.150605 18 H 0.153394 19 C 0.331591 20 C 0.324071 21 O -0.258355 22 O -0.278762 23 O -0.255063 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011200 2 C 0.021726 3 C 0.042883 4 C -0.069120 7 C 0.024501 8 C -0.000032 11 C 0.055327 14 C 0.050036 19 C 0.331591 20 C 0.324071 21 O -0.258355 22 O -0.278762 23 O -0.255063 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.161633 2 C -0.111710 3 C -0.088163 4 C -0.237954 5 H 0.172832 6 H 0.168834 7 C -0.128893 8 C -0.150637 9 H 0.131045 10 H 0.133436 11 C -0.134371 12 H 0.095826 13 H 0.093871 14 C -0.135716 15 H 0.099973 16 H 0.085778 17 H 0.150605 18 H 0.153394 19 C 0.331591 20 C 0.324071 21 O -0.258355 22 O -0.278762 23 O -0.255063 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011200 2 C 0.021726 3 C 0.042883 4 C -0.069120 5 H 0.000000 6 H 0.000000 7 C 0.024501 8 C -0.000032 9 H 0.000000 10 H 0.000000 11 C 0.055327 12 H 0.000000 13 H 0.000000 14 C 0.050036 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.331591 20 C 0.324071 21 O -0.258355 22 O -0.278762 23 O -0.255063 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7411 Y= -0.6394 Z= -1.9650 Tot= 6.1016 N-N= 4.623270642927D+02 E-N=-8.274673867806D+02 KE=-4.686650103751D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.558 -5.831 122.098 0.861 -1.723 76.012 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 0.004617551 -0.013039795 -0.003855855 2 6 -0.016720201 -0.010960735 0.025051106 3 6 -0.044300611 0.024778106 0.004507844 4 6 0.007750008 -0.007951612 -0.014359284 5 1 -0.007210771 -0.000580404 0.009509461 6 1 -0.009328123 0.005358014 0.010739035 7 6 0.043673398 0.020061836 0.002775409 8 6 0.058617480 -0.007517373 0.001712388 9 1 0.000279719 -0.000166088 -0.011576473 10 1 -0.003021296 -0.007896883 -0.002092157 11 6 -0.026372428 0.001112250 -0.008376004 12 1 -0.001052436 -0.000468561 0.001940171 13 1 0.006165482 0.005032004 -0.001558076 14 6 -0.010641332 -0.015672433 -0.017846006 15 1 -0.002126927 -0.001446577 -0.000921951 16 1 0.000340553 0.001763348 0.000370522 17 1 0.000822574 -0.002226643 -0.003325692 18 1 0.000034433 -0.001974727 -0.002591190 19 6 -0.001350629 0.028057125 0.001861848 20 6 0.004403290 -0.018905619 0.012188533 21 8 -0.003083104 0.002249224 -0.002586207 22 8 0.000557660 0.004110674 -0.002850875 23 8 -0.002054289 -0.003715135 0.001283454 ------------------------------------------------------------------- Cartesian Forces: Max 0.058617480 RMS 0.013984432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060506118 RMS 0.007393728 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 --- -0.03197 -0.00946 0.00118 0.00450 0.00510 Eigenvalues --- 0.00788 0.00894 0.01015 0.01066 0.01433 Eigenvalues --- 0.01660 0.01716 0.01958 0.02086 0.02311 Eigenvalues --- 0.02496 0.02780 0.02860 0.03013 0.03222 Eigenvalues --- 0.03371 0.03405 0.03596 0.03791 0.03967 Eigenvalues --- 0.04519 0.04715 0.04858 0.05844 0.07697 Eigenvalues --- 0.08081 0.08414 0.10070 0.10597 0.10959 Eigenvalues --- 0.11193 0.12793 0.14844 0.15451 0.22388 Eigenvalues --- 0.28259 0.28569 0.29146 0.30852 0.31920 Eigenvalues --- 0.31990 0.32943 0.34051 0.34274 0.34508 Eigenvalues --- 0.35151 0.35882 0.36135 0.36212 0.36764 Eigenvalues --- 0.37598 0.39183 0.44257 0.46175 0.54743 Eigenvalues --- 0.62445 1.16852 1.177611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R1 D60 D62 D61 1 0.47954 0.34678 0.19112 0.18702 0.18653 D16 D18 D25 D74 D56 1 -0.15985 0.15964 0.15684 -0.15518 -0.15469 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.34678 0.34678 0.00708 -0.03197 2 R2 0.05666 -0.05666 0.00452 -0.00946 3 R3 0.00843 -0.00843 0.00133 0.00118 4 R4 0.00401 -0.00401 -0.00154 0.00450 5 R5 0.04283 -0.04283 -0.00267 0.00510 6 R6 0.00489 -0.00489 -0.00165 0.00788 7 R7 0.01381 -0.01381 0.00144 0.00894 8 R8 -0.47954 0.47954 0.00065 0.01015 9 R9 0.04341 -0.04341 0.00092 0.01066 10 R10 0.00488 -0.00488 0.00059 0.01433 11 R11 0.01419 -0.01419 -0.00213 0.01660 12 R12 0.00842 -0.00842 0.00579 0.01716 13 R13 0.08910 -0.08910 0.00106 0.01958 14 R14 0.00394 -0.00394 0.00062 0.02086 15 R15 -0.02996 0.02996 0.00176 0.02311 16 R16 -0.00167 0.00167 -0.00197 0.02496 17 R17 -0.00167 0.00167 0.00036 0.02780 18 R18 -0.00113 0.00113 -0.00054 0.02860 19 R19 -0.00316 0.00316 -0.00190 0.03013 20 R20 0.00190 -0.00190 -0.00297 0.03222 21 R21 -0.00187 0.00187 -0.00059 0.03371 22 R22 -0.00114 0.00114 0.00009 0.03405 23 R23 0.00087 -0.00087 0.00017 0.03596 24 R24 -0.00379 0.00379 -0.00013 0.03791 25 R25 -0.00369 0.00369 0.00082 0.03967 26 R26 0.00089 -0.00089 0.00235 0.04519 27 A1 0.02431 -0.02431 0.00093 0.04715 28 A2 0.06986 -0.06986 -0.00316 0.04858 29 A3 0.05955 -0.05955 0.00172 0.05844 30 A4 -0.05005 0.05005 0.00039 0.07697 31 A5 -0.01036 0.01036 -0.00367 0.08081 32 A6 -0.03454 0.03454 0.00094 0.08414 33 A7 0.04101 -0.04101 -0.00075 0.10070 34 A8 0.05304 -0.05304 0.00389 0.10597 35 A9 0.03529 -0.03529 -0.00060 0.10959 36 A10 -0.02192 0.02192 -0.00145 0.11193 37 A11 -0.03283 0.03283 0.00120 0.12793 38 A12 -0.00870 0.00870 0.00101 0.14844 39 A13 0.05494 -0.05494 -0.00014 0.15451 40 A14 -0.01560 0.01560 -0.00506 0.22388 41 A15 0.09110 -0.09110 0.00167 0.28259 42 A16 -0.02138 0.02138 0.00054 0.28569 43 A17 -0.03325 0.03325 0.00219 0.29146 44 A18 -0.00802 0.00802 -0.00111 0.30852 45 A19 0.01026 -0.01026 -0.00189 0.31920 46 A20 -0.05071 0.05071 -0.00161 0.31990 47 A21 -0.02685 0.02685 0.00462 0.32943 48 A22 -0.01074 0.01074 0.00033 0.34051 49 A23 0.07457 -0.07457 0.00245 0.34274 50 A24 0.07063 -0.07063 0.01078 0.34508 51 A25 0.04385 -0.04385 0.00081 0.35151 52 A26 -0.03390 0.03390 -0.00226 0.35882 53 A27 0.09193 -0.09193 0.00001 0.36135 54 A28 -0.01357 0.01357 0.00327 0.36212 55 A29 -0.00706 0.00706 -0.00545 0.36764 56 A30 0.02063 -0.02063 0.01621 0.37598 57 A31 -0.01280 0.01280 0.01757 0.39183 58 A32 -0.00696 0.00696 -0.01501 0.44257 59 A33 0.01978 -0.01978 -0.00897 0.46175 60 A34 -0.00200 0.00200 -0.01923 0.54743 61 A35 0.00465 -0.00465 -0.02707 0.62445 62 A36 -0.00893 0.00893 -0.00054 1.16852 63 A37 0.00273 -0.00273 -0.00393 1.17761 64 A38 0.00237 -0.00237 0.000001000.00000 65 A39 0.00160 -0.00160 0.000001000.00000 66 A40 -0.12900 0.12900 0.000001000.00000 67 A41 -0.00930 0.00930 0.000001000.00000 68 A42 0.00253 -0.00253 0.000001000.00000 69 A43 -0.00042 0.00042 0.000001000.00000 70 A44 0.00314 -0.00314 0.000001000.00000 71 A45 0.00175 -0.00175 0.000001000.00000 72 A46 0.00288 -0.00288 0.000001000.00000 73 A47 -0.00444 0.00444 0.000001000.00000 74 A48 0.00785 -0.00785 0.000001000.00000 75 A49 -0.00349 0.00349 0.000001000.00000 76 A50 0.00797 -0.00797 0.000001000.00000 77 A51 -0.00457 0.00457 0.000001000.00000 78 A52 -0.00361 0.00361 0.000001000.00000 79 A53 0.00543 -0.00543 0.000001000.00000 80 D1 0.01928 -0.01928 0.000001000.00000 81 D2 0.01673 -0.01673 0.000001000.00000 82 D3 0.00442 -0.00442 0.000001000.00000 83 D4 0.03791 -0.03791 0.000001000.00000 84 D5 0.03537 -0.03537 0.000001000.00000 85 D6 0.02306 -0.02306 0.000001000.00000 86 D7 0.04034 -0.04034 0.000001000.00000 87 D8 0.03779 -0.03779 0.000001000.00000 88 D9 0.02548 -0.02548 0.000001000.00000 89 D10 -0.00749 0.00749 0.000001000.00000 90 D11 -0.08683 0.08683 0.000001000.00000 91 D12 0.07320 -0.07320 0.000001000.00000 92 D13 0.07915 -0.07915 0.000001000.00000 93 D14 -0.00018 0.00018 0.000001000.00000 94 D15 0.04276 -0.04276 0.000001000.00000 95 D16 0.15985 -0.15985 0.000001000.00000 96 D17 -0.08030 0.08030 0.000001000.00000 97 D18 -0.15964 0.15964 0.000001000.00000 98 D19 -0.11670 0.11670 0.000001000.00000 99 D20 0.00039 -0.00039 0.000001000.00000 100 D21 -0.05020 0.05020 0.000001000.00000 101 D22 -0.04564 0.04564 0.000001000.00000 102 D23 -0.00225 0.00225 0.000001000.00000 103 D24 0.00230 -0.00230 0.000001000.00000 104 D25 -0.15684 0.15684 0.000001000.00000 105 D26 -0.15228 0.15228 0.000001000.00000 106 D27 -0.08136 0.08136 0.000001000.00000 107 D28 -0.08189 0.08189 0.000001000.00000 108 D29 0.00288 -0.00288 0.000001000.00000 109 D30 0.00235 -0.00235 0.000001000.00000 110 D31 -0.14095 0.14095 0.000001000.00000 111 D32 -0.14147 0.14147 0.000001000.00000 112 D33 0.03231 -0.03231 0.000001000.00000 113 D34 0.03278 -0.03278 0.000001000.00000 114 D35 0.02826 -0.02826 0.000001000.00000 115 D36 0.09480 -0.09480 0.000001000.00000 116 D37 0.09527 -0.09527 0.000001000.00000 117 D38 0.09074 -0.09074 0.000001000.00000 118 D39 -0.04018 0.04018 0.000001000.00000 119 D40 -0.03971 0.03971 0.000001000.00000 120 D41 -0.04423 0.04423 0.000001000.00000 121 D42 -0.00091 0.00091 0.000001000.00000 122 D43 -0.01752 0.01752 0.000001000.00000 123 D44 -0.02191 0.02191 0.000001000.00000 124 D45 0.00036 -0.00036 0.000001000.00000 125 D46 -0.01625 0.01625 0.000001000.00000 126 D47 -0.02064 0.02064 0.000001000.00000 127 D48 0.03119 -0.03119 0.000001000.00000 128 D49 0.01458 -0.01458 0.000001000.00000 129 D50 0.01019 -0.01019 0.000001000.00000 130 D51 0.00829 -0.00829 0.000001000.00000 131 D52 0.00951 -0.00951 0.000001000.00000 132 D53 -0.00017 0.00017 0.000001000.00000 133 D54 0.00105 -0.00105 0.000001000.00000 134 D55 0.15348 -0.15348 0.000001000.00000 135 D56 0.15469 -0.15469 0.000001000.00000 136 D57 -0.06194 0.06194 0.000001000.00000 137 D58 -0.05736 0.05736 0.000001000.00000 138 D59 -0.05784 0.05784 0.000001000.00000 139 D60 -0.19112 0.19112 0.000001000.00000 140 D61 -0.18653 0.18653 0.000001000.00000 141 D62 -0.18702 0.18702 0.000001000.00000 142 D63 -0.04013 0.04013 0.000001000.00000 143 D64 -0.03554 0.03554 0.000001000.00000 144 D65 -0.03603 0.03603 0.000001000.00000 145 D66 0.03314 -0.03314 0.000001000.00000 146 D67 -0.01733 0.01733 0.000001000.00000 147 D68 -0.08744 0.08744 0.000001000.00000 148 D69 -0.00298 0.00298 0.000001000.00000 149 D70 0.00154 -0.00154 0.000001000.00000 150 D71 0.03572 -0.03572 0.000001000.00000 151 D72 0.04024 -0.04024 0.000001000.00000 152 D73 0.15066 -0.15066 0.000001000.00000 153 D74 0.15518 -0.15518 0.000001000.00000 154 D75 0.11929 -0.11929 0.000001000.00000 155 D76 0.12380 -0.12380 0.000001000.00000 156 D77 0.02165 -0.02165 0.000001000.00000 157 D78 0.02172 -0.02172 0.000001000.00000 158 D79 0.02165 -0.02165 0.000001000.00000 159 D80 0.02172 -0.02172 0.000001000.00000 160 D81 -0.07409 0.07409 0.000001000.00000 161 D82 -0.07288 0.07288 0.000001000.00000 162 D83 -0.06716 0.06716 0.000001000.00000 163 D84 0.06225 -0.06225 0.000001000.00000 164 D85 0.06127 -0.06127 0.000001000.00000 165 D86 0.06753 -0.06753 0.000001000.00000 166 D87 0.06887 -0.06887 0.000001000.00000 167 D88 0.06788 -0.06788 0.000001000.00000 168 D89 0.07414 -0.07414 0.000001000.00000 169 D90 0.06283 -0.06283 0.000001000.00000 170 D91 0.06184 -0.06184 0.000001000.00000 171 D92 0.06810 -0.06810 0.000001000.00000 172 D93 -0.00262 0.00262 0.000001000.00000 173 D94 0.00104 -0.00104 0.000001000.00000 174 D95 0.00302 -0.00302 0.000001000.00000 175 D96 -0.00078 0.00078 0.000001000.00000 RFO step: Lambda0=1.497157946D-03 Lambda=-1.32974042D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.577 Iteration 1 RMS(Cart)= 0.03844550 RMS(Int)= 0.00082941 Iteration 2 RMS(Cart)= 0.00089446 RMS(Int)= 0.00032965 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00032965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08436 -0.00361 0.00000 0.19030 0.19050 4.27486 R2 2.65314 -0.01981 0.00000 -0.03318 -0.03318 2.61996 R3 2.08988 -0.00800 0.00000 -0.00771 -0.00771 2.08217 R4 2.83342 -0.00345 0.00000 -0.00316 -0.00315 2.83027 R5 2.69129 -0.04847 0.00000 -0.06033 -0.06000 2.63129 R6 2.09613 -0.00585 0.00000 -0.00417 -0.00417 2.09196 R7 2.87825 -0.02519 0.00000 -0.02200 -0.02211 2.85614 R8 4.59613 -0.00750 0.00000 -0.07633 -0.07721 4.51892 R9 2.70546 -0.06051 0.00000 -0.05873 -0.05861 2.64685 R10 2.09612 -0.00519 0.00000 -0.00203 -0.00203 2.09410 R11 2.84035 -0.01555 0.00000 -0.00466 -0.00456 2.83579 R12 2.08987 -0.00892 0.00000 -0.00456 -0.00456 2.08531 R13 4.75379 -0.00359 0.00000 0.12601 0.12637 4.88015 R14 2.82429 -0.00952 0.00000 0.00824 0.00839 2.83268 R15 2.66087 -0.00608 0.00000 0.03157 0.03208 2.69294 R16 2.07242 0.00010 0.00000 0.00140 0.00140 2.07383 R17 2.07242 -0.00020 0.00000 0.00143 0.00143 2.07385 R18 2.11905 0.00161 0.00000 0.00298 0.00298 2.12203 R19 2.10900 0.00476 0.00000 0.00465 0.00473 2.11373 R20 2.89650 -0.01263 0.00000 -0.00309 -0.00330 2.89319 R21 2.12155 -0.00142 0.00000 0.00218 0.00218 2.12373 R22 2.11903 0.00060 0.00000 -0.00017 -0.00017 2.11887 R23 2.30203 -0.00200 0.00000 -0.00107 -0.00107 2.30096 R24 2.68735 -0.01227 0.00000 -0.01037 -0.01054 2.67681 R25 2.69181 -0.01857 0.00000 -0.00601 -0.00627 2.68554 R26 2.30202 -0.00200 0.00000 -0.00064 -0.00064 2.30138 A1 1.84423 -0.00059 0.00000 -0.00624 -0.00674 1.83749 A2 1.63453 -0.00391 0.00000 -0.04232 -0.04209 1.59244 A3 1.79837 0.00228 0.00000 0.02628 0.02642 1.82479 A4 2.17762 0.00339 0.00000 0.01175 0.01140 2.18902 A5 1.86698 -0.00325 0.00000 0.00677 0.00672 1.87370 A6 2.06572 0.00162 0.00000 -0.00184 -0.00181 2.06391 A7 1.69777 -0.00295 0.00000 -0.01608 -0.01599 1.68178 A8 1.73662 -0.00146 0.00000 0.00026 0.00033 1.73695 A9 1.71766 0.00285 0.00000 -0.03271 -0.03251 1.68515 A10 2.11044 0.00103 0.00000 0.00209 0.00190 2.11235 A11 2.10907 -0.00312 0.00000 0.00341 0.00240 2.11147 A12 1.95427 0.00296 0.00000 0.01833 0.01810 1.97236 A13 1.64820 -0.00181 0.00000 0.02644 0.02728 1.67548 A14 1.99188 -0.00440 0.00000 -0.06794 -0.06842 1.92346 A15 1.49172 0.00227 0.00000 0.03731 0.03776 1.52948 A16 2.04904 0.00248 0.00000 0.01221 0.01251 2.06155 A17 2.16360 -0.00325 0.00000 -0.01901 -0.02031 2.14328 A18 1.97699 0.00217 0.00000 0.00492 0.00593 1.98291 A19 1.88123 -0.00219 0.00000 0.01089 0.01046 1.89170 A20 2.17136 0.00276 0.00000 0.00313 0.00321 2.17456 A21 1.82534 0.00001 0.00000 -0.00923 -0.00915 1.81619 A22 1.89965 -0.00330 0.00000 -0.00534 -0.00577 1.89389 A23 1.66149 -0.00242 0.00000 -0.03536 -0.03539 1.62610 A24 1.73045 0.00123 0.00000 0.03184 0.03200 1.76245 A25 0.95477 -0.00206 0.00000 -0.02376 -0.02308 0.93170 A26 2.03497 0.00294 0.00000 0.00079 0.00130 2.03628 A27 2.45772 0.00192 0.00000 0.03172 0.03110 2.48881 A28 2.05007 0.00383 0.00000 0.00572 0.00600 2.05607 A29 2.10410 -0.00139 0.00000 0.01278 0.01260 2.11669 A30 2.12859 -0.00252 0.00000 -0.01890 -0.01907 2.10952 A31 2.06247 0.00567 0.00000 0.00235 0.00248 2.06495 A32 2.10424 -0.00377 0.00000 0.01132 0.01124 2.11549 A33 2.11365 -0.00195 0.00000 -0.01421 -0.01428 2.09938 A34 1.90026 -0.00071 0.00000 -0.01852 -0.01855 1.88171 A35 1.85890 0.00252 0.00000 0.01910 0.01980 1.87870 A36 1.96021 -0.00119 0.00000 0.00968 0.00939 1.96960 A37 1.85951 -0.00120 0.00000 0.00149 0.00174 1.86126 A38 1.89912 0.00141 0.00000 -0.00663 -0.00645 1.89268 A39 1.98182 -0.00086 0.00000 -0.00606 -0.00700 1.97482 A40 1.57494 -0.00348 0.00000 -0.04685 -0.04682 1.52812 A41 1.98849 -0.00069 0.00000 0.00248 0.00205 1.99054 A42 1.89392 -0.00210 0.00000 -0.01354 -0.01363 1.88029 A43 1.88893 0.00153 0.00000 0.01189 0.01202 1.90095 A44 1.92476 -0.00049 0.00000 -0.01045 -0.01028 1.91448 A45 1.88946 0.00184 0.00000 0.01139 0.01122 1.90069 A46 1.87473 0.00001 0.00000 -0.00140 -0.00134 1.87339 A47 2.35815 0.00021 0.00000 -0.00303 -0.00304 2.35512 A48 1.86571 0.00909 0.00000 0.00671 0.00672 1.87244 A49 2.05908 -0.00927 0.00000 -0.00361 -0.00362 2.05547 A50 1.88044 0.00805 0.00000 0.00304 0.00282 1.88326 A51 2.34633 0.00028 0.00000 0.00396 0.00408 2.35041 A52 2.05511 -0.00829 0.00000 -0.00683 -0.00673 2.04838 A53 1.91091 -0.01049 0.00000 -0.00904 -0.00959 1.90132 D1 -1.09542 0.00384 0.00000 0.01284 0.01315 -1.08227 D2 3.03870 0.00398 0.00000 0.01514 0.01552 3.05421 D3 1.04739 0.00053 0.00000 0.00416 0.00458 1.05197 D4 2.95918 0.00193 0.00000 0.01909 0.01880 2.97798 D5 0.81012 0.00207 0.00000 0.02138 0.02117 0.83129 D6 -1.18119 -0.00137 0.00000 0.01040 0.01023 -1.17096 D7 0.86097 0.00095 0.00000 0.02844 0.02862 0.88959 D8 -1.28810 0.00109 0.00000 0.03074 0.03099 -1.25711 D9 3.00377 -0.00235 0.00000 0.01976 0.02006 3.02383 D10 0.05569 0.00157 0.00000 -0.00044 -0.00056 0.05513 D11 -1.85674 0.00506 0.00000 0.03615 0.03638 -1.82036 D12 1.91642 0.00055 0.00000 0.03855 0.03838 1.95479 D13 1.90530 -0.00237 0.00000 -0.05522 -0.05567 1.84962 D14 -0.00714 0.00111 0.00000 -0.01863 -0.01874 -0.02587 D15 0.98675 -0.00177 0.00000 -0.05402 -0.05349 0.93326 D16 -2.51717 -0.00340 0.00000 -0.01623 -0.01673 -2.53390 D17 -1.85201 0.00058 0.00000 -0.03000 -0.03009 -1.88210 D18 2.51874 0.00406 0.00000 0.00659 0.00685 2.52559 D19 -2.77055 0.00118 0.00000 -0.02879 -0.02790 -2.79846 D20 0.00872 -0.00045 0.00000 0.00900 0.00885 0.01757 D21 -1.92099 0.00023 0.00000 -0.04145 -0.04134 -1.96234 D22 1.27872 -0.00061 0.00000 -0.04504 -0.04497 1.23375 D23 0.01857 -0.00066 0.00000 -0.03493 -0.03498 -0.01641 D24 -3.06489 -0.00150 0.00000 -0.03853 -0.03861 -3.10350 D25 2.59077 0.00295 0.00000 -0.00625 -0.00637 2.58441 D26 -0.49270 0.00211 0.00000 -0.00985 -0.00999 -0.50269 D27 1.33675 -0.00058 0.00000 -0.05242 -0.05212 1.28463 D28 -1.77395 0.00242 0.00000 -0.03793 -0.03776 -1.81172 D29 -3.10179 -0.00398 0.00000 -0.06206 -0.06166 3.11974 D30 0.07069 -0.00098 0.00000 -0.04757 -0.04730 0.02339 D31 -0.48470 -0.00119 0.00000 -0.00373 -0.00366 -0.48836 D32 2.68778 0.00181 0.00000 0.01076 0.01070 2.69848 D33 -1.15169 -0.00127 0.00000 -0.00413 -0.00415 -1.15584 D34 2.98010 0.00141 0.00000 0.01786 0.01774 2.99783 D35 0.95085 0.00170 0.00000 0.02035 0.02025 0.97110 D36 0.65882 -0.00390 0.00000 -0.04373 -0.04354 0.61528 D37 -1.49258 -0.00122 0.00000 -0.02175 -0.02165 -1.51423 D38 2.76136 -0.00093 0.00000 -0.01926 -0.01914 2.74222 D39 -2.96445 -0.00169 0.00000 0.00576 0.00610 -2.95835 D40 1.16734 0.00100 0.00000 0.02774 0.02799 1.19533 D41 -0.86191 0.00129 0.00000 0.03023 0.03050 -0.83141 D42 0.94628 -0.00345 0.00000 -0.00359 -0.00324 0.94303 D43 -3.09085 -0.00237 0.00000 -0.01314 -0.01280 -3.10366 D44 -1.03080 0.00034 0.00000 -0.01448 -0.01428 -1.04508 D45 3.08813 -0.00330 0.00000 0.00015 0.00046 3.08859 D46 -0.94900 -0.00221 0.00000 -0.00940 -0.00910 -0.95810 D47 1.11105 0.00049 0.00000 -0.01074 -0.01058 1.10048 D48 -1.21405 -0.00036 0.00000 0.01514 0.01487 -1.19918 D49 1.03200 0.00073 0.00000 0.00559 0.00531 1.03731 D50 3.09205 0.00343 0.00000 0.00425 0.00383 3.09588 D51 -1.01783 -0.00349 0.00000 -0.03828 -0.03830 -1.05614 D52 2.04407 -0.00413 0.00000 -0.04656 -0.04655 1.99752 D53 -3.11453 0.00195 0.00000 0.02091 0.02093 -3.09361 D54 -0.05263 0.00131 0.00000 0.01263 0.01268 -0.03995 D55 0.50966 -0.00213 0.00000 0.02356 0.02330 0.53296 D56 -2.71163 -0.00277 0.00000 0.01527 0.01506 -2.69657 D57 -2.86896 0.00019 0.00000 -0.02299 -0.02286 -2.89181 D58 -0.87003 -0.00027 0.00000 -0.02041 -0.01991 -0.88994 D59 1.30978 -0.00034 0.00000 -0.00828 -0.00816 1.30161 D60 1.80328 0.00068 0.00000 -0.08092 -0.08063 1.72265 D61 -2.48098 0.00023 0.00000 -0.07835 -0.07769 -2.55867 D62 -0.30117 0.00016 0.00000 -0.06622 -0.06594 -0.36711 D63 -0.87322 -0.00341 0.00000 -0.08050 -0.08038 -0.95360 D64 1.12571 -0.00386 0.00000 -0.07793 -0.07744 1.04827 D65 -2.97767 -0.00393 0.00000 -0.06579 -0.06569 -3.04336 D66 1.16519 0.00035 0.00000 0.03080 0.02995 1.19514 D67 -2.98714 0.00403 0.00000 0.04412 0.04400 -2.94314 D68 -1.41669 0.00524 0.00000 -0.00614 -0.00693 -1.42362 D69 3.08396 0.00232 0.00000 0.02393 0.02408 3.10804 D70 -0.03291 0.00135 0.00000 0.01982 0.02009 -0.01282 D71 -1.23660 -0.00060 0.00000 0.04813 0.04792 -1.18868 D72 1.92972 -0.00157 0.00000 0.04403 0.04393 1.97365 D73 0.51844 -0.00196 0.00000 0.02492 0.02484 0.54329 D74 -2.59842 -0.00293 0.00000 0.02082 0.02085 -2.57757 D75 -0.63156 -0.00199 0.00000 0.06166 0.06187 -0.56968 D76 2.53476 -0.00296 0.00000 0.05756 0.05788 2.59265 D77 -0.09615 0.00146 0.00000 0.00836 0.00823 -0.08793 D78 3.12558 0.00219 0.00000 0.01546 0.01518 3.14076 D79 3.01409 -0.00156 0.00000 -0.00574 -0.00548 3.00861 D80 -0.04736 -0.00083 0.00000 0.00136 0.00148 -0.04588 D81 0.82817 -0.00053 0.00000 -0.02520 -0.02500 0.80317 D82 2.85460 -0.00072 0.00000 -0.03663 -0.03602 2.81858 D83 -1.33834 -0.00029 0.00000 -0.04743 -0.04694 -1.38528 D84 -0.25067 0.00200 0.00000 0.07025 0.07032 -0.18036 D85 1.88387 -0.00161 0.00000 0.04637 0.04636 1.93023 D86 -2.35291 -0.00080 0.00000 0.04549 0.04547 -2.30744 D87 -2.35578 0.00270 0.00000 0.09182 0.09200 -2.26378 D88 -0.22124 -0.00091 0.00000 0.06794 0.06805 -0.15320 D89 1.82516 -0.00010 0.00000 0.06706 0.06715 1.89232 D90 1.85984 0.00379 0.00000 0.09823 0.09845 1.95829 D91 -2.28881 0.00017 0.00000 0.07435 0.07450 -2.21431 D92 -0.24240 0.00098 0.00000 0.07347 0.07361 -0.16880 D93 0.04476 -0.00201 0.00000 -0.04254 -0.04254 0.00222 D94 -3.07707 -0.00289 0.00000 -0.04580 -0.04571 -3.12278 D95 -0.03993 0.00184 0.00000 0.04846 0.04825 0.00833 D96 3.05478 0.00273 0.00000 0.05170 0.05151 3.10629 Item Value Threshold Converged? Maximum Force 0.060506 0.000450 NO RMS Force 0.007394 0.000300 NO Maximum Displacement 0.182627 0.001800 NO RMS Displacement 0.038639 0.001200 NO Predicted change in Energy=-1.087929D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255372 6.741118 -2.814083 2 6 0 -0.439771 8.016266 -1.079688 3 6 0 -0.060701 5.548348 0.051123 4 6 0 0.518544 5.494094 -2.268336 5 1 0 1.014558 7.489948 -3.091451 6 1 0 1.529065 5.097789 -2.069593 7 6 0 -1.568537 7.260053 -0.774963 8 6 0 -1.372783 6.001291 -0.136252 9 1 0 0.086763 4.548657 0.505944 10 1 0 -0.528718 8.992408 -1.594202 11 6 0 1.099081 6.478518 0.255091 12 1 0 1.304746 6.534543 1.357602 13 1 0 1.998136 6.007480 -0.214956 14 6 0 0.823332 7.894134 -0.258711 15 1 0 0.736845 8.602072 0.609816 16 1 0 1.694212 8.231382 -0.879233 17 1 0 -2.233943 5.372352 0.122986 18 1 0 -2.574060 7.599069 -1.054829 19 6 0 -0.494398 4.521611 -2.792929 20 6 0 -0.953932 6.600818 -3.686467 21 8 0 -0.690854 3.327583 -2.657680 22 8 0 -1.365922 5.241304 -3.646730 23 8 0 -1.579558 7.354384 -4.410244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.262156 0.000000 3 C 3.119616 2.740993 0.000000 4 C 1.386423 2.948322 2.391309 0.000000 5 H 1.101837 2.537572 3.847306 2.215171 0.000000 6 H 2.208413 3.657012 2.688456 1.103498 2.651667 7 C 2.784590 1.392418 2.426092 3.115234 3.477261 8 C 3.220094 2.412614 1.400652 2.894849 4.080281 9 H 3.982197 3.849127 1.108147 2.962586 4.738486 10 H 2.677912 1.107018 3.845475 3.713410 2.623135 11 C 3.193843 2.552326 1.500637 2.770162 3.497067 12 H 4.306601 3.343535 2.131645 3.853319 4.559723 13 H 3.214173 3.275114 2.126126 2.582465 3.382212 14 C 2.860411 1.511406 2.525910 3.145104 2.867813 15 H 3.926582 2.140564 3.205221 4.241573 3.874702 16 H 2.834571 2.154145 3.338256 3.287028 2.430136 17 H 4.086145 3.414053 2.181541 3.648209 5.036822 18 H 3.440456 2.174825 3.427179 3.932902 4.127700 19 C 2.342822 3.892402 3.054654 1.498991 3.343216 20 C 1.497716 3.010507 3.984361 2.324677 2.240435 21 O 3.545705 4.953469 3.559003 2.511574 4.519057 22 O 2.360368 3.892027 3.933446 2.348423 3.321358 23 O 2.508146 3.581873 5.047028 3.528525 2.913251 6 7 8 9 10 6 H 0.000000 7 C 3.993318 0.000000 8 C 3.602061 1.425045 0.000000 9 H 3.002528 3.425261 2.157044 0.000000 10 H 4.430409 2.180236 3.432906 4.953418 0.000000 11 C 2.737782 2.964455 2.547746 2.193645 3.519838 12 H 3.722935 3.651021 3.112093 2.480433 4.256270 13 H 2.118311 3.821479 3.371844 2.510221 4.146939 14 C 3.405422 2.527768 2.901856 3.509907 2.194944 15 H 4.481834 3.005564 3.430920 4.106527 2.571324 16 H 3.356134 3.405860 3.864167 4.250303 2.455964 17 H 4.363831 2.193740 1.097436 2.492150 4.354461 18 H 4.911393 1.097421 2.199941 4.338318 2.532931 19 C 2.224770 3.567215 3.165271 3.349782 4.628839 20 C 3.322447 3.047816 3.624761 4.782335 3.205945 21 O 2.899572 4.447389 3.737825 3.479113 5.766066 22 O 3.299835 3.516169 3.591808 4.453623 4.357128 23 O 4.498267 3.636521 4.487831 5.900647 3.423081 11 12 13 14 15 11 C 0.000000 12 H 1.122928 0.000000 13 H 1.118535 1.797644 0.000000 14 C 1.531013 2.166267 2.222958 0.000000 15 H 2.183238 2.270764 3.000502 1.123830 0.000000 16 H 2.171038 2.834498 2.340807 1.121257 1.808653 17 H 3.514272 3.923938 4.292795 3.981457 4.415164 18 H 4.057523 4.690221 4.913605 3.501876 3.839160 19 C 3.957156 4.951335 3.881556 4.419568 5.453879 20 C 4.445863 5.527083 4.595448 4.071958 5.032076 21 O 4.649354 5.512667 4.514357 5.375984 6.366717 22 O 4.778195 5.817927 4.866311 4.827941 5.816749 23 O 5.450468 6.500723 5.675781 4.827053 5.667756 16 17 18 19 20 16 H 0.000000 17 H 4.960736 0.000000 18 H 4.318425 2.541888 0.000000 19 C 4.713242 3.500334 4.100821 0.000000 20 C 4.189507 4.202320 3.247590 2.309261 0.000000 21 O 5.735736 3.780782 4.935705 1.217616 3.441175 22 O 5.095491 3.870581 3.706292 1.416506 1.421124 23 O 4.894358 4.990676 3.508235 3.437715 1.217835 21 22 23 21 O 0.000000 22 O 2.257491 0.000000 23 O 4.480670 2.256923 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 0.413522 -0.718874 -0.999885 2 6 0 -1.352680 -1.406624 0.234977 3 6 0 -1.493761 1.326786 0.381980 4 6 0 0.341165 0.665659 -1.001607 5 1 0 0.116478 -1.374918 -1.833801 6 1 0 -0.003841 1.273931 -1.855236 7 6 0 -0.956688 -0.797786 1.422973 8 6 0 -1.082876 0.618455 1.518320 9 1 0 -1.546141 2.431842 0.446008 10 1 0 -1.258606 -2.500790 0.095550 11 6 0 -2.406239 0.740874 -0.655325 12 1 0 -3.445940 1.110012 -0.446221 13 1 0 -2.109051 1.165040 -1.646730 14 6 0 -2.422783 -0.789930 -0.636181 15 1 0 -3.418882 -1.153239 -0.263641 16 1 0 -2.300211 -1.167638 -1.684765 17 1 0 -0.783677 1.140202 2.436266 18 1 0 -0.521074 -1.380791 2.244361 19 6 0 1.499173 1.203729 -0.216449 20 6 0 1.612375 -1.102583 -0.188299 21 8 0 1.909329 2.316915 0.057742 22 8 0 2.238953 0.092559 0.257380 23 8 0 2.147180 -2.157209 0.103027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206731 0.7904036 0.6131108 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.2707152800 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.418722135100E-01 A.U. after 15 cycles Convg = 0.3815D-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 0.006532719 -0.010994026 -0.013237554 2 6 -0.010608247 0.001166833 0.024446774 3 6 -0.029154646 0.017096315 0.016581116 4 6 0.010905037 -0.011293000 -0.020091186 5 1 -0.006943914 0.002719676 0.010963756 6 1 -0.008086636 0.004121587 0.012618354 7 6 0.027807861 0.006894467 0.003630117 8 6 0.037005516 -0.000793142 -0.003878324 9 1 0.000917713 -0.000021368 -0.009892458 10 1 -0.001273392 -0.006292901 -0.002995700 11 6 -0.018593217 0.000045885 -0.008437975 12 1 -0.000183186 -0.000735456 0.001384119 13 1 0.003649230 0.004855875 -0.001136803 14 6 -0.006507011 -0.013451520 -0.014583891 15 1 -0.001209984 -0.000624506 -0.000802643 16 1 0.000386100 0.001006468 0.000296003 17 1 0.000174116 -0.001784561 -0.003815900 18 1 -0.000172931 -0.002414565 -0.003063923 19 6 -0.002640787 0.021446630 0.004477023 20 6 0.001537553 -0.012506823 0.010707158 21 8 -0.001767737 0.000918606 -0.002517404 22 8 -0.000391082 0.003335728 -0.001019167 23 8 -0.001383075 -0.002696203 0.000368508 ------------------------------------------------------------------- Cartesian Forces: Max 0.037005516 RMS 0.010512730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037899084 RMS 0.004898303 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 --- -0.03372 -0.00538 0.00135 0.00444 0.00601 Eigenvalues --- 0.00784 0.00896 0.01014 0.01065 0.01432 Eigenvalues --- 0.01653 0.01674 0.01962 0.02084 0.02308 Eigenvalues --- 0.02491 0.02780 0.02873 0.03017 0.03208 Eigenvalues --- 0.03370 0.03407 0.03596 0.03794 0.03965 Eigenvalues --- 0.04512 0.04714 0.04850 0.05840 0.07697 Eigenvalues --- 0.08074 0.08414 0.10065 0.10607 0.10956 Eigenvalues --- 0.11186 0.12789 0.14837 0.15450 0.22390 Eigenvalues --- 0.28248 0.28560 0.29136 0.30845 0.31920 Eigenvalues --- 0.31982 0.32939 0.34050 0.34271 0.34576 Eigenvalues --- 0.35153 0.35885 0.36132 0.36208 0.36768 Eigenvalues --- 0.37703 0.39326 0.44275 0.46212 0.54792 Eigenvalues --- 0.62558 1.16851 1.177621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R1 D60 D62 D61 1 0.48244 0.34592 0.18923 0.18608 0.18202 D16 D18 D25 D74 D56 1 -0.15889 0.15877 0.15499 -0.15476 -0.15453 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.34592 0.34592 0.01294 -0.03372 2 R2 0.05906 -0.05906 0.00296 -0.00538 3 R3 0.00847 -0.00847 0.00109 0.00135 4 R4 0.00406 -0.00406 -0.00161 0.00444 5 R5 0.04308 -0.04308 0.00237 0.00601 6 R6 0.00491 -0.00491 -0.00171 0.00784 7 R7 0.01270 -0.01270 0.00123 0.00896 8 R8 -0.48244 0.48244 0.00047 0.01014 9 R9 0.04446 -0.04446 0.00075 0.01065 10 R10 0.00489 -0.00489 0.00074 0.01432 11 R11 0.01561 -0.01561 -0.00473 0.01653 12 R12 0.00845 -0.00845 0.00312 0.01674 13 R13 0.08960 -0.08960 0.00081 0.01962 14 R14 0.00472 -0.00472 0.00034 0.02084 15 R15 -0.02943 0.02943 0.00167 0.02308 16 R16 -0.00168 0.00168 -0.00174 0.02491 17 R17 -0.00168 0.00168 0.00013 0.02780 18 R18 -0.00115 0.00115 -0.00033 0.02873 19 R19 -0.00267 0.00267 -0.00176 0.03017 20 R20 0.00027 -0.00027 -0.00278 0.03208 21 R21 -0.00188 0.00188 -0.00058 0.03370 22 R22 -0.00113 0.00113 0.00048 0.03407 23 R23 0.00088 -0.00088 -0.00048 0.03596 24 R24 -0.00461 0.00461 0.00038 0.03794 25 R25 -0.00503 0.00503 0.00064 0.03965 26 R26 0.00089 -0.00089 0.00211 0.04512 27 A1 0.02329 -0.02329 0.00054 0.04714 28 A2 0.06900 -0.06900 -0.00246 0.04850 29 A3 0.05856 -0.05856 0.00149 0.05840 30 A4 -0.04758 0.04758 0.00027 0.07697 31 A5 -0.01003 0.01003 -0.00260 0.08074 32 A6 -0.03179 0.03179 0.00066 0.08414 33 A7 0.04142 -0.04142 -0.00042 0.10065 34 A8 0.05206 -0.05206 0.00240 0.10607 35 A9 0.03616 -0.03616 -0.00042 0.10956 36 A10 -0.01899 0.01899 -0.00106 0.11186 37 A11 -0.03290 0.03290 0.00082 0.12789 38 A12 -0.00523 0.00523 0.00056 0.14837 39 A13 0.05714 -0.05714 -0.00015 0.15450 40 A14 -0.01684 0.01684 -0.00490 0.22390 41 A15 0.09299 -0.09299 0.00082 0.28248 42 A16 -0.02009 0.02009 0.00069 0.28560 43 A17 -0.03938 0.03938 0.00135 0.29136 44 A18 -0.00426 0.00426 -0.00072 0.30845 45 A19 0.00946 -0.00946 -0.00120 0.31920 46 A20 -0.04993 0.04993 -0.00136 0.31982 47 A21 -0.02726 0.02726 0.00314 0.32939 48 A22 -0.01294 0.01294 0.00011 0.34050 49 A23 0.07374 -0.07374 0.00164 0.34271 50 A24 0.07063 -0.07063 0.00506 0.34576 51 A25 0.04591 -0.04591 0.00153 0.35153 52 A26 -0.03212 0.03212 -0.00085 0.35885 53 A27 0.08858 -0.08858 -0.00005 0.36132 54 A28 -0.01451 0.01451 0.00244 0.36208 55 A29 -0.00657 0.00657 -0.00273 0.36768 56 A30 0.02114 -0.02114 0.00842 0.37703 57 A31 -0.01289 0.01289 0.01050 0.39326 58 A32 -0.00707 0.00707 -0.01007 0.44275 59 A33 0.02006 -0.02006 -0.00527 0.46212 60 A34 -0.00231 0.00231 -0.01295 0.54792 61 A35 0.00833 -0.00833 -0.01829 0.62558 62 A36 -0.00943 0.00943 -0.00025 1.16851 63 A37 0.00361 -0.00361 -0.00250 1.17762 64 A38 0.00334 -0.00334 0.000001000.00000 65 A39 -0.00291 0.00291 0.000001000.00000 66 A40 -0.12767 0.12767 0.000001000.00000 67 A41 -0.01011 0.01011 0.000001000.00000 68 A42 0.00210 -0.00210 0.000001000.00000 69 A43 0.00054 -0.00054 0.000001000.00000 70 A44 0.00327 -0.00327 0.000001000.00000 71 A45 0.00214 -0.00214 0.000001000.00000 72 A46 0.00275 -0.00275 0.000001000.00000 73 A47 -0.00523 0.00523 0.000001000.00000 74 A48 0.00955 -0.00955 0.000001000.00000 75 A49 -0.00439 0.00439 0.000001000.00000 76 A50 0.00847 -0.00847 0.000001000.00000 77 A51 -0.00469 0.00469 0.000001000.00000 78 A52 -0.00390 0.00390 0.000001000.00000 79 A53 0.00496 -0.00496 0.000001000.00000 80 D1 0.02166 -0.02166 0.000001000.00000 81 D2 0.01759 -0.01759 0.000001000.00000 82 D3 0.00381 -0.00381 0.000001000.00000 83 D4 0.04189 -0.04189 0.000001000.00000 84 D5 0.03782 -0.03782 0.000001000.00000 85 D6 0.02403 -0.02403 0.000001000.00000 86 D7 0.04361 -0.04361 0.000001000.00000 87 D8 0.03954 -0.03954 0.000001000.00000 88 D9 0.02575 -0.02575 0.000001000.00000 89 D10 -0.00834 0.00834 0.000001000.00000 90 D11 -0.08673 0.08673 0.000001000.00000 91 D12 0.07148 -0.07148 0.000001000.00000 92 D13 0.07908 -0.07908 0.000001000.00000 93 D14 0.00068 -0.00068 0.000001000.00000 94 D15 0.04774 -0.04774 0.000001000.00000 95 D16 0.15889 -0.15889 0.000001000.00000 96 D17 -0.08037 0.08037 0.000001000.00000 97 D18 -0.15877 0.15877 0.000001000.00000 98 D19 -0.11170 0.11170 0.000001000.00000 99 D20 -0.00055 0.00055 0.000001000.00000 100 D21 -0.04973 0.04973 0.000001000.00000 101 D22 -0.04669 0.04669 0.000001000.00000 102 D23 -0.00197 0.00197 0.000001000.00000 103 D24 0.00107 -0.00107 0.000001000.00000 104 D25 -0.15499 0.15499 0.000001000.00000 105 D26 -0.15195 0.15195 0.000001000.00000 106 D27 -0.08097 0.08097 0.000001000.00000 107 D28 -0.08307 0.08307 0.000001000.00000 108 D29 0.00326 -0.00326 0.000001000.00000 109 D30 0.00116 -0.00116 0.000001000.00000 110 D31 -0.14255 0.14255 0.000001000.00000 111 D32 -0.14465 0.14465 0.000001000.00000 112 D33 0.03154 -0.03154 0.000001000.00000 113 D34 0.03248 -0.03248 0.000001000.00000 114 D35 0.02782 -0.02782 0.000001000.00000 115 D36 0.09599 -0.09599 0.000001000.00000 116 D37 0.09693 -0.09693 0.000001000.00000 117 D38 0.09227 -0.09227 0.000001000.00000 118 D39 -0.04177 0.04177 0.000001000.00000 119 D40 -0.04083 0.04083 0.000001000.00000 120 D41 -0.04549 0.04549 0.000001000.00000 121 D42 0.00144 -0.00144 0.000001000.00000 122 D43 -0.01622 0.01622 0.000001000.00000 123 D44 -0.01931 0.01931 0.000001000.00000 124 D45 0.00164 -0.00164 0.000001000.00000 125 D46 -0.01601 0.01601 0.000001000.00000 126 D47 -0.01911 0.01911 0.000001000.00000 127 D48 0.03085 -0.03085 0.000001000.00000 128 D49 0.01320 -0.01320 0.000001000.00000 129 D50 0.01010 -0.01010 0.000001000.00000 130 D51 0.00877 -0.00877 0.000001000.00000 131 D52 0.01103 -0.01103 0.000001000.00000 132 D53 -0.00050 0.00050 0.000001000.00000 133 D54 0.00176 -0.00176 0.000001000.00000 134 D55 0.15226 -0.15226 0.000001000.00000 135 D56 0.15453 -0.15453 0.000001000.00000 136 D57 -0.06225 0.06225 0.000001000.00000 137 D58 -0.05505 0.05505 0.000001000.00000 138 D59 -0.05911 0.05911 0.000001000.00000 139 D60 -0.18923 0.18923 0.000001000.00000 140 D61 -0.18202 0.18202 0.000001000.00000 141 D62 -0.18608 0.18608 0.000001000.00000 142 D63 -0.03920 0.03920 0.000001000.00000 143 D64 -0.03199 0.03199 0.000001000.00000 144 D65 -0.03606 0.03606 0.000001000.00000 145 D66 0.03010 -0.03010 0.000001000.00000 146 D67 -0.02144 0.02144 0.000001000.00000 147 D68 -0.09038 0.09038 0.000001000.00000 148 D69 -0.00199 0.00199 0.000001000.00000 149 D70 0.00271 -0.00271 0.000001000.00000 150 D71 0.03580 -0.03580 0.000001000.00000 151 D72 0.04050 -0.04050 0.000001000.00000 152 D73 0.15006 -0.15006 0.000001000.00000 153 D74 0.15476 -0.15476 0.000001000.00000 154 D75 0.12074 -0.12074 0.000001000.00000 155 D76 0.12545 -0.12545 0.000001000.00000 156 D77 0.02034 -0.02034 0.000001000.00000 157 D78 0.01950 -0.01950 0.000001000.00000 158 D79 0.02169 -0.02169 0.000001000.00000 159 D80 0.02084 -0.02084 0.000001000.00000 160 D81 -0.07381 0.07381 0.000001000.00000 161 D82 -0.07068 0.07068 0.000001000.00000 162 D83 -0.06588 0.06588 0.000001000.00000 163 D84 0.06254 -0.06254 0.000001000.00000 164 D85 0.06073 -0.06073 0.000001000.00000 165 D86 0.06714 -0.06714 0.000001000.00000 166 D87 0.06903 -0.06903 0.000001000.00000 167 D88 0.06722 -0.06722 0.000001000.00000 168 D89 0.07363 -0.07363 0.000001000.00000 169 D90 0.06408 -0.06408 0.000001000.00000 170 D91 0.06227 -0.06227 0.000001000.00000 171 D92 0.06868 -0.06868 0.000001000.00000 172 D93 -0.00383 0.00383 0.000001000.00000 173 D94 -0.00002 0.00002 0.000001000.00000 174 D95 0.00383 -0.00383 0.000001000.00000 175 D96 0.00128 -0.00128 0.000001000.00000 RFO step: Lambda0=4.390498841D-03 Lambda=-8.20588255D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.04069261 RMS(Int)= 0.00103838 Iteration 2 RMS(Cart)= 0.00112051 RMS(Int)= 0.00042412 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00042412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27486 0.00010 0.00000 0.13578 0.13610 4.41095 R2 2.61996 -0.01098 0.00000 -0.01620 -0.01598 2.60398 R3 2.08217 -0.00570 0.00000 -0.00534 -0.00534 2.07683 R4 2.83027 -0.00264 0.00000 -0.00300 -0.00300 2.82728 R5 2.63129 -0.02864 0.00000 -0.03343 -0.03320 2.59809 R6 2.09196 -0.00405 0.00000 -0.00292 -0.00292 2.08904 R7 2.85614 -0.01722 0.00000 -0.01514 -0.01520 2.84094 R8 4.51892 -0.00191 0.00000 -0.10392 -0.10479 4.41413 R9 2.64685 -0.03790 0.00000 -0.03242 -0.03233 2.61452 R10 2.09410 -0.00392 0.00000 -0.00195 -0.00195 2.09215 R11 2.83579 -0.01091 0.00000 -0.00332 -0.00297 2.83282 R12 2.08531 -0.00661 0.00000 -0.00349 -0.00349 2.08182 R13 4.88015 -0.00255 0.00000 0.16878 0.16887 5.04902 R14 2.83268 -0.00758 0.00000 0.00550 0.00569 2.83837 R15 2.69294 -0.00794 0.00000 0.01853 0.01889 2.71183 R16 2.07383 0.00019 0.00000 0.00089 0.00089 2.07471 R17 2.07385 -0.00002 0.00000 0.00076 0.00076 2.07461 R18 2.12203 0.00129 0.00000 0.00309 0.00309 2.12511 R19 2.11373 0.00324 0.00000 0.00337 0.00356 2.11728 R20 2.89319 -0.00860 0.00000 -0.00212 -0.00240 2.89079 R21 2.12373 -0.00092 0.00000 0.00185 0.00185 2.12558 R22 2.11887 0.00044 0.00000 -0.00024 -0.00024 2.11863 R23 2.30096 -0.00090 0.00000 -0.00043 -0.00043 2.30053 R24 2.67681 -0.00789 0.00000 -0.00808 -0.00826 2.66855 R25 2.68554 -0.01259 0.00000 -0.00467 -0.00498 2.68056 R26 2.30138 -0.00118 0.00000 -0.00039 -0.00039 2.30098 A1 1.83749 -0.00087 0.00000 -0.00459 -0.00506 1.83243 A2 1.59244 -0.00405 0.00000 -0.04736 -0.04727 1.54517 A3 1.82479 0.00143 0.00000 0.03477 0.03487 1.85966 A4 2.18902 0.00315 0.00000 0.00792 0.00740 2.19642 A5 1.87370 -0.00249 0.00000 0.00404 0.00401 1.87772 A6 2.06391 0.00177 0.00000 0.00157 0.00188 2.06579 A7 1.68178 -0.00273 0.00000 -0.01076 -0.01070 1.67108 A8 1.73695 -0.00181 0.00000 0.00168 0.00175 1.73870 A9 1.68515 0.00129 0.00000 -0.03141 -0.03115 1.65400 A10 2.11235 0.00096 0.00000 -0.00072 -0.00075 2.11159 A11 2.11147 -0.00201 0.00000 0.00226 0.00134 2.11281 A12 1.97236 0.00252 0.00000 0.01615 0.01608 1.98845 A13 1.67548 -0.00167 0.00000 0.02338 0.02412 1.69960 A14 1.92346 -0.00397 0.00000 -0.07313 -0.07362 1.84984 A15 1.52948 0.00108 0.00000 0.04716 0.04768 1.57716 A16 2.06155 0.00204 0.00000 0.01095 0.01106 2.07262 A17 2.14328 -0.00190 0.00000 -0.02020 -0.02171 2.12157 A18 1.98291 0.00176 0.00000 0.00777 0.00923 1.99214 A19 1.89170 -0.00183 0.00000 0.00893 0.00849 1.90019 A20 2.17456 0.00268 0.00000 0.00266 0.00245 2.17702 A21 1.81619 -0.00002 0.00000 -0.01263 -0.01251 1.80368 A22 1.89389 -0.00237 0.00000 -0.00620 -0.00676 1.88712 A23 1.62610 -0.00312 0.00000 -0.04603 -0.04617 1.57993 A24 1.76245 0.00060 0.00000 0.04393 0.04412 1.80657 A25 0.93170 -0.00241 0.00000 -0.03065 -0.02961 0.90209 A26 2.03628 0.00271 0.00000 0.00357 0.00448 2.04076 A27 2.48881 0.00109 0.00000 0.03840 0.03740 2.52622 A28 2.05607 0.00287 0.00000 0.00505 0.00511 2.06119 A29 2.11669 -0.00061 0.00000 0.00748 0.00741 2.12410 A30 2.10952 -0.00235 0.00000 -0.01306 -0.01312 2.09640 A31 2.06495 0.00431 0.00000 -0.00032 -0.00035 2.06459 A32 2.11549 -0.00238 0.00000 0.00776 0.00775 2.12323 A33 2.09938 -0.00197 0.00000 -0.00813 -0.00811 2.09126 A34 1.88171 -0.00056 0.00000 -0.01988 -0.01987 1.86184 A35 1.87870 0.00186 0.00000 0.02268 0.02396 1.90265 A36 1.96960 -0.00062 0.00000 0.00897 0.00813 1.97773 A37 1.86126 -0.00098 0.00000 0.00170 0.00181 1.86307 A38 1.89268 0.00087 0.00000 -0.00516 -0.00473 1.88794 A39 1.97482 -0.00062 0.00000 -0.00955 -0.01063 1.96419 A40 1.52812 -0.00169 0.00000 -0.06571 -0.06544 1.46269 A41 1.99054 -0.00031 0.00000 0.00164 0.00079 1.99133 A42 1.88029 -0.00159 0.00000 -0.00916 -0.00919 1.87109 A43 1.90095 0.00115 0.00000 0.00848 0.00886 1.90981 A44 1.91448 -0.00069 0.00000 -0.01000 -0.00957 1.90491 A45 1.90069 0.00148 0.00000 0.01109 0.01101 1.91170 A46 1.87339 -0.00005 0.00000 -0.00242 -0.00246 1.87093 A47 2.35512 0.00029 0.00000 -0.00274 -0.00277 2.35235 A48 1.87244 0.00624 0.00000 0.00618 0.00622 1.87866 A49 2.05547 -0.00651 0.00000 -0.00331 -0.00334 2.05212 A50 1.88326 0.00541 0.00000 0.00249 0.00225 1.88551 A51 2.35041 0.00045 0.00000 0.00364 0.00375 2.35416 A52 2.04838 -0.00582 0.00000 -0.00577 -0.00566 2.04272 A53 1.90132 -0.00679 0.00000 -0.00680 -0.00739 1.89392 D1 -1.08227 0.00269 0.00000 0.01795 0.01825 -1.06402 D2 3.05421 0.00287 0.00000 0.02122 0.02151 3.07572 D3 1.05197 0.00032 0.00000 0.01163 0.01182 1.06379 D4 2.97798 0.00101 0.00000 0.02767 0.02742 3.00540 D5 0.83129 0.00119 0.00000 0.03094 0.03068 0.86196 D6 -1.17096 -0.00136 0.00000 0.02135 0.02099 -1.14997 D7 0.88959 0.00016 0.00000 0.03476 0.03511 0.92470 D8 -1.25711 0.00034 0.00000 0.03803 0.03836 -1.21874 D9 3.02383 -0.00220 0.00000 0.02844 0.02868 3.05251 D10 0.05513 0.00111 0.00000 -0.00703 -0.00722 0.04791 D11 -1.82036 0.00529 0.00000 0.04574 0.04609 -1.77428 D12 1.95479 -0.00015 0.00000 0.04490 0.04469 1.99949 D13 1.84962 -0.00346 0.00000 -0.06894 -0.06950 1.78012 D14 -0.02587 0.00071 0.00000 -0.01617 -0.01619 -0.04206 D15 0.93326 -0.00274 0.00000 -0.06269 -0.06171 0.87155 D16 -2.53390 -0.00473 0.00000 -0.01701 -0.01759 -2.55148 D17 -1.88210 0.00091 0.00000 -0.04583 -0.04601 -1.92811 D18 2.52559 0.00509 0.00000 0.00694 0.00729 2.53289 D19 -2.79846 0.00164 0.00000 -0.03958 -0.03823 -2.83668 D20 0.01757 -0.00035 0.00000 0.00609 0.00590 0.02347 D21 -1.96234 0.00050 0.00000 -0.04656 -0.04645 -2.00879 D22 1.23375 -0.00031 0.00000 -0.05509 -0.05511 1.17864 D23 -0.01641 -0.00085 0.00000 -0.03485 -0.03475 -0.05116 D24 -3.10350 -0.00166 0.00000 -0.04338 -0.04341 3.13627 D25 2.58441 0.00384 0.00000 -0.01125 -0.01121 2.57319 D26 -0.50269 0.00303 0.00000 -0.01979 -0.01987 -0.52256 D27 1.28463 0.00025 0.00000 -0.05308 -0.05276 1.23187 D28 -1.81172 0.00265 0.00000 -0.03933 -0.03923 -1.85095 D29 3.11974 -0.00344 0.00000 -0.05829 -0.05783 3.06191 D30 0.02339 -0.00103 0.00000 -0.04454 -0.04430 -0.02091 D31 -0.48836 0.00092 0.00000 -0.00938 -0.00933 -0.49769 D32 2.69848 0.00333 0.00000 0.00437 0.00420 2.70268 D33 -1.15584 -0.00165 0.00000 -0.01792 -0.01778 -1.17363 D34 2.99783 0.00058 0.00000 0.00042 0.00045 2.99829 D35 0.97110 0.00089 0.00000 0.00376 0.00372 0.97482 D36 0.61528 -0.00456 0.00000 -0.05017 -0.04982 0.56546 D37 -1.51423 -0.00233 0.00000 -0.03183 -0.03158 -1.54581 D38 2.74222 -0.00202 0.00000 -0.02849 -0.02832 2.71390 D39 -2.95835 -0.00080 0.00000 -0.00875 -0.00838 -2.96673 D40 1.19533 0.00144 0.00000 0.00959 0.00986 1.20519 D41 -0.83141 0.00175 0.00000 0.01293 0.01312 -0.81829 D42 0.94303 -0.00230 0.00000 0.00675 0.00730 0.95033 D43 -3.10366 -0.00140 0.00000 -0.00880 -0.00827 -3.11193 D44 -1.04508 0.00072 0.00000 -0.00931 -0.00908 -1.05416 D45 3.08859 -0.00229 0.00000 0.00434 0.00496 3.09355 D46 -0.95810 -0.00139 0.00000 -0.01121 -0.01061 -0.96871 D47 1.10048 0.00073 0.00000 -0.01172 -0.01142 1.08905 D48 -1.19918 -0.00047 0.00000 0.02200 0.02183 -1.17736 D49 1.03731 0.00043 0.00000 0.00644 0.00626 1.04356 D50 3.09588 0.00255 0.00000 0.00594 0.00545 3.10133 D51 -1.05614 -0.00313 0.00000 -0.03989 -0.03997 -1.09611 D52 1.99752 -0.00372 0.00000 -0.04930 -0.04938 1.94814 D53 -3.09361 0.00192 0.00000 0.02826 0.02839 -3.06522 D54 -0.03995 0.00133 0.00000 0.01885 0.01898 -0.02097 D55 0.53296 -0.00315 0.00000 0.02925 0.02892 0.56188 D56 -2.69657 -0.00373 0.00000 0.01984 0.01951 -2.67706 D57 -2.89181 0.00067 0.00000 -0.04099 -0.04103 -2.93284 D58 -0.88994 0.00019 0.00000 -0.03756 -0.03716 -0.92710 D59 1.30161 0.00035 0.00000 -0.02674 -0.02683 1.27478 D60 1.72265 0.00201 0.00000 -0.09872 -0.09838 1.62427 D61 -2.55867 0.00152 0.00000 -0.09530 -0.09451 -2.65318 D62 -0.36711 0.00168 0.00000 -0.08447 -0.08418 -0.45129 D63 -0.95360 -0.00298 0.00000 -0.09901 -0.09883 -1.05243 D64 1.04827 -0.00346 0.00000 -0.09559 -0.09496 0.95331 D65 -3.04336 -0.00331 0.00000 -0.08476 -0.08463 -3.12799 D66 1.19514 -0.00007 0.00000 0.02449 0.02350 1.21864 D67 -2.94314 0.00376 0.00000 0.04256 0.04245 -2.90069 D68 -1.42362 0.00460 0.00000 -0.02335 -0.02442 -1.44804 D69 3.10804 0.00221 0.00000 0.03285 0.03289 3.14093 D70 -0.01282 0.00128 0.00000 0.02456 0.02480 0.01198 D71 -1.18868 -0.00041 0.00000 0.06041 0.06024 -1.12844 D72 1.97365 -0.00134 0.00000 0.05212 0.05215 2.02580 D73 0.54329 -0.00292 0.00000 0.03207 0.03202 0.57531 D74 -2.57757 -0.00386 0.00000 0.02378 0.02393 -2.55364 D75 -0.56968 -0.00214 0.00000 0.08152 0.08183 -0.48785 D76 2.59265 -0.00307 0.00000 0.07324 0.07374 2.66639 D77 -0.08793 0.00118 0.00000 0.01559 0.01534 -0.07258 D78 3.14076 0.00178 0.00000 0.02409 0.02376 -3.11867 D79 3.00861 -0.00117 0.00000 0.00246 0.00259 3.01120 D80 -0.04588 -0.00056 0.00000 0.01096 0.01100 -0.03488 D81 0.80317 0.00007 0.00000 -0.02321 -0.02301 0.78016 D82 2.81858 -0.00017 0.00000 -0.03438 -0.03348 2.78511 D83 -1.38528 -0.00009 0.00000 -0.04517 -0.04422 -1.42950 D84 -0.18036 0.00159 0.00000 0.08813 0.08822 -0.09214 D85 1.93023 -0.00118 0.00000 0.07007 0.07000 2.00023 D86 -2.30744 -0.00078 0.00000 0.06789 0.06789 -2.23955 D87 -2.26378 0.00209 0.00000 0.11088 0.11118 -2.15260 D88 -0.15320 -0.00067 0.00000 0.09283 0.09296 -0.06024 D89 1.89232 -0.00027 0.00000 0.09064 0.09085 1.98317 D90 1.95829 0.00311 0.00000 0.11797 0.11836 2.07665 D91 -2.21431 0.00034 0.00000 0.09992 0.10015 -2.11416 D92 -0.16880 0.00075 0.00000 0.09773 0.09804 -0.07076 D93 0.00222 -0.00181 0.00000 -0.04658 -0.04656 -0.04433 D94 -3.12278 -0.00262 0.00000 -0.05319 -0.05302 3.10739 D95 0.00833 0.00166 0.00000 0.05060 0.05037 0.05870 D96 3.10629 0.00246 0.00000 0.05772 0.05754 -3.11936 Item Value Threshold Converged? Maximum Force 0.037899 0.000450 NO RMS Force 0.004898 0.000300 NO Maximum Displacement 0.202321 0.001800 NO RMS Displacement 0.040828 0.001200 NO Predicted change in Energy=-5.219901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241526 6.710768 -2.818065 2 6 0 -0.450731 8.050007 -1.036045 3 6 0 -0.047746 5.550851 0.011821 4 6 0 0.488839 5.475235 -2.260311 5 1 0 0.997584 7.471156 -3.058922 6 1 0 1.490375 5.083650 -2.021104 7 6 0 -1.556014 7.296417 -0.718766 8 6 0 -1.346945 6.005698 -0.127430 9 1 0 0.119502 4.527169 0.398880 10 1 0 -0.553136 9.017511 -1.560945 11 6 0 1.091238 6.493560 0.259234 12 1 0 1.224601 6.552924 1.374280 13 1 0 2.031489 6.046725 -0.155011 14 6 0 0.832591 7.906759 -0.266202 15 1 0 0.780860 8.619523 0.602408 16 1 0 1.691600 8.230415 -0.909855 17 1 0 -2.208805 5.371224 0.117277 18 1 0 -2.572920 7.635341 -0.956251 19 6 0 -0.505817 4.500807 -2.823475 20 6 0 -0.937950 6.568288 -3.727428 21 8 0 -0.722816 3.312615 -2.671339 22 8 0 -1.324827 5.203592 -3.734214 23 8 0 -1.565020 7.324984 -4.446325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.334176 0.000000 3 C 3.072026 2.739745 0.000000 4 C 1.377967 3.001844 2.335857 0.000000 5 H 1.099011 2.554352 3.769582 2.209140 0.000000 6 H 2.200519 3.679335 2.591694 1.101651 2.649546 7 C 2.825100 1.374851 2.419842 3.142370 3.468101 8 C 3.203104 2.409975 1.383545 2.863682 4.029643 9 H 3.889952 3.846370 1.107118 2.847199 4.625417 10 H 2.744614 1.105473 3.840149 3.757997 2.653278 11 C 3.199838 2.545180 1.499066 2.783519 3.460437 12 H 4.308957 3.295096 2.116438 3.861737 4.532986 13 H 3.276703 3.309196 2.144048 2.671827 3.395683 14 C 2.879541 1.503361 2.530334 3.163376 2.831300 15 H 3.953968 2.127368 3.232975 4.262275 3.843313 16 H 2.837835 2.153613 3.324886 3.295661 2.382566 17 H 4.051509 3.405416 2.171075 3.597364 4.977839 18 H 3.498899 2.163793 3.414494 3.967493 4.146888 19 C 2.332912 3.974263 3.057994 1.502000 3.337458 20 C 1.496130 3.110694 3.976132 2.320112 2.237937 21 O 3.535382 5.019074 3.558760 2.512763 4.517019 22 O 2.358892 4.018239 3.972947 2.352778 3.315337 23 O 2.508406 3.660233 5.032369 3.523998 2.917738 6 7 8 9 10 6 H 0.000000 7 C 3.984082 0.000000 8 C 3.533632 1.435041 0.000000 9 H 2.836422 3.424211 2.147910 0.000000 10 H 4.456787 2.162682 3.428719 4.945354 0.000000 11 C 2.710553 2.934111 2.516398 2.197832 3.519567 12 H 3.709183 3.558854 3.027778 2.505261 4.224936 13 H 2.168552 3.840538 3.378796 2.504304 4.181209 14 C 3.388555 2.506545 2.895456 3.517450 2.197810 15 H 4.459667 2.992841 3.448522 4.150443 2.572554 16 H 3.343276 3.384651 3.846337 4.230639 2.466227 17 H 4.282441 2.198061 1.097835 2.492537 4.342013 18 H 4.914815 1.097891 2.201294 4.329694 2.521027 19 C 2.228966 3.653512 3.200133 3.282574 4.690079 20 C 3.318502 3.156616 3.666574 4.723430 3.292480 21 O 2.908193 4.514138 3.756821 3.407475 5.814431 22 O 3.297650 3.677811 3.694963 4.430136 4.456971 23 O 4.498969 3.727679 4.521164 5.843064 3.494850 11 12 13 14 15 11 C 0.000000 12 H 1.124561 0.000000 13 H 1.120416 1.801677 0.000000 14 C 1.529743 2.162804 2.215727 0.000000 15 H 2.175735 2.250227 2.959231 1.124808 0.000000 16 H 2.178042 2.872165 2.335341 1.121132 1.807703 17 H 3.488564 3.842493 4.302388 3.978201 4.441273 18 H 4.025807 4.585211 4.936220 3.485303 3.826993 19 C 4.003092 4.982638 3.993556 4.464470 5.509632 20 C 4.473999 5.541145 4.674587 4.111740 5.090123 21 O 4.690145 5.537064 4.625307 5.413883 6.414183 22 O 4.842419 5.866600 4.978597 4.897823 5.908367 23 O 5.467107 6.500577 5.743187 4.853909 5.715653 16 17 18 19 20 16 H 0.000000 17 H 4.943999 0.000000 18 H 4.306088 2.532048 0.000000 19 C 4.732923 3.507964 4.193417 0.000000 20 C 4.197131 4.222534 3.389860 2.297466 0.000000 21 O 5.754735 3.771261 5.005035 1.217388 3.429433 22 O 5.122254 3.955186 3.897207 1.412137 1.418491 23 O 4.892034 5.005806 3.645929 3.425133 1.217628 21 22 23 21 O 0.000000 22 O 2.251203 0.000000 23 O 4.467548 2.250578 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 0.416745 -0.708940 -0.975974 2 6 0 -1.444053 -1.394451 0.255237 3 6 0 -1.449851 1.343889 0.342757 4 6 0 0.364838 0.667992 -0.963495 5 1 0 0.078400 -1.358337 -1.795506 6 1 0 0.007780 1.290264 -1.799511 7 6 0 -1.065518 -0.784608 1.427848 8 6 0 -1.111862 0.648337 1.490001 9 1 0 -1.416709 2.450351 0.361581 10 1 0 -1.356106 -2.489154 0.128897 11 6 0 -2.400782 0.776090 -0.667456 12 1 0 -3.423743 1.157439 -0.397712 13 1 0 -2.155253 1.196522 -1.676557 14 6 0 -2.445545 -0.752994 -0.664349 15 1 0 -3.465834 -1.091471 -0.333234 16 1 0 -2.291997 -1.134609 -1.707293 17 1 0 -0.795274 1.165621 2.405114 18 1 0 -0.683687 -1.360909 2.280754 19 6 0 1.554912 1.173519 -0.199185 20 6 0 1.622247 -1.122950 -0.192543 21 8 0 1.976284 2.275507 0.100982 22 8 0 2.304847 0.051394 0.216223 23 8 0 2.125824 -2.189529 0.109847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2308025 0.7733676 0.6018562 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.3374473251 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.466376368881E-01 A.U. after 15 cycles Convg = 0.2975D-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 0.006723487 -0.006143399 -0.015991255 2 6 -0.003984269 0.006944206 0.019412806 3 6 -0.016414515 0.010470611 0.022196988 4 6 0.012422585 -0.013735202 -0.021810196 5 1 -0.006671401 0.004186142 0.010698457 6 1 -0.007155559 0.003077831 0.012636799 7 6 0.015459357 -0.004491271 0.005378951 8 6 0.019805724 0.006432527 -0.007565671 9 1 0.001210196 0.000416075 -0.008196603 10 1 -0.000230556 -0.004699734 -0.002803326 11 6 -0.012565758 -0.000174692 -0.007668485 12 1 0.000827867 -0.000774998 0.000970338 13 1 0.001106836 0.003899806 -0.001023806 14 6 -0.004148508 -0.011076750 -0.011183702 15 1 -0.000485124 0.000026485 -0.000757450 16 1 0.000411140 0.000296011 0.000150217 17 1 -0.000223555 -0.001438305 -0.004034319 18 1 -0.000318828 -0.002496245 -0.003394852 19 6 -0.002657757 0.016362537 0.006190568 20 6 0.000230030 -0.007832220 0.009065664 21 8 -0.000742009 -0.000330297 -0.002378085 22 8 -0.001729061 0.002799591 0.000608662 23 8 -0.000870324 -0.001718711 -0.000501702 ------------------------------------------------------------------- Cartesian Forces: Max 0.022196988 RMS 0.008307194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020398354 RMS 0.003194383 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 --- -0.03464 -0.00400 0.00154 0.00441 0.00718 Eigenvalues --- 0.00810 0.00896 0.01018 0.01063 0.01432 Eigenvalues --- 0.01662 0.01689 0.01961 0.02081 0.02309 Eigenvalues --- 0.02489 0.02779 0.02869 0.03029 0.03197 Eigenvalues --- 0.03366 0.03403 0.03594 0.03792 0.03962 Eigenvalues --- 0.04503 0.04707 0.04836 0.05835 0.07696 Eigenvalues --- 0.08048 0.08412 0.10043 0.10611 0.10945 Eigenvalues --- 0.11160 0.12775 0.14805 0.15448 0.22371 Eigenvalues --- 0.28191 0.28529 0.29093 0.30821 0.31919 Eigenvalues --- 0.31957 0.32922 0.34043 0.34259 0.34591 Eigenvalues --- 0.35149 0.35878 0.36120 0.36195 0.36752 Eigenvalues --- 0.37737 0.39371 0.44268 0.46206 0.54785 Eigenvalues --- 0.62587 1.16849 1.177661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R1 D60 D62 D61 1 0.48365 0.35851 0.18351 0.18244 0.17361 D16 D18 D56 D74 D25 1 -0.15958 0.15920 -0.15546 -0.15461 0.15418 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.35851 0.35851 0.01487 -0.03464 2 R2 0.06430 -0.06430 0.00085 -0.00400 3 R3 0.00899 -0.00899 0.00038 0.00154 4 R4 0.00444 -0.00444 -0.00166 0.00441 5 R5 0.04671 -0.04671 0.00027 0.00718 6 R6 0.00520 -0.00520 -0.00162 0.00810 7 R7 0.01278 -0.01278 0.00082 0.00896 8 R8 -0.48365 0.48365 0.00046 0.01018 9 R9 0.04818 -0.04818 0.00058 0.01063 10 R10 0.00507 -0.00507 0.00056 0.01432 11 R11 0.01783 -0.01783 0.00312 0.01662 12 R12 0.00880 -0.00880 -0.00425 0.01689 13 R13 0.08069 -0.08069 0.00055 0.01961 14 R14 0.00527 -0.00527 0.00002 0.02081 15 R15 -0.03116 0.03116 0.00178 0.02309 16 R16 -0.00177 0.00177 -0.00173 0.02489 17 R17 -0.00177 0.00177 -0.00010 0.02779 18 R18 -0.00137 0.00137 -0.00133 0.02869 19 R19 -0.00209 0.00209 -0.00154 0.03029 20 R20 -0.00129 0.00129 -0.00293 0.03197 21 R21 -0.00204 0.00204 -0.00066 0.03366 22 R22 -0.00113 0.00113 0.00092 0.03403 23 R23 0.00094 -0.00094 0.00084 0.03594 24 R24 -0.00514 0.00514 0.00092 0.03792 25 R25 -0.00646 0.00646 0.00050 0.03962 26 R26 0.00093 -0.00093 0.00196 0.04503 27 A1 0.02269 -0.02269 0.00021 0.04707 28 A2 0.07179 -0.07179 0.00190 0.04836 29 A3 0.05569 -0.05569 0.00129 0.05835 30 A4 -0.04616 0.04616 0.00016 0.07696 31 A5 -0.01031 0.01031 -0.00170 0.08048 32 A6 -0.02966 0.02966 0.00039 0.08412 33 A7 0.04328 -0.04328 -0.00008 0.10043 34 A8 0.05171 -0.05171 0.00115 0.10611 35 A9 0.03940 -0.03940 0.00030 0.10945 36 A10 -0.01716 0.01716 -0.00072 0.11160 37 A11 -0.03412 0.03412 0.00046 0.12775 38 A12 -0.00227 0.00227 0.00023 0.14805 39 A13 0.05813 -0.05813 -0.00005 0.15448 40 A14 -0.01378 0.01378 -0.00457 0.22371 41 A15 0.09350 -0.09350 0.00010 0.28191 42 A16 -0.01907 0.01907 0.00081 0.28529 43 A17 -0.04571 0.04571 0.00084 0.29093 44 A18 -0.00055 0.00055 -0.00039 0.30821 45 A19 0.00829 -0.00829 -0.00072 0.31919 46 A20 -0.04944 0.04944 -0.00091 0.31957 47 A21 -0.02711 0.02711 0.00205 0.32922 48 A22 -0.01527 0.01527 0.00001 0.34043 49 A23 0.07540 -0.07540 0.00115 0.34259 50 A24 0.06888 -0.06888 0.00124 0.34591 51 A25 0.05032 -0.05032 0.00234 0.35149 52 A26 -0.03014 0.03014 0.00000 0.35878 53 A27 0.08296 -0.08296 -0.00007 0.36120 54 A28 -0.01563 0.01563 0.00173 0.36195 55 A29 -0.00677 0.00677 -0.00106 0.36752 56 A30 0.02263 -0.02263 0.00302 0.37737 57 A31 -0.01344 0.01344 0.00412 0.39371 58 A32 -0.00771 0.00771 -0.00615 0.44268 59 A33 0.02149 -0.02149 -0.00208 0.46206 60 A34 -0.00129 0.00129 -0.00841 0.54785 61 A35 0.01167 -0.01167 -0.01173 0.62587 62 A36 -0.01120 0.01120 -0.00002 1.16849 63 A37 0.00416 -0.00416 -0.00128 1.17766 64 A38 0.00509 -0.00509 0.000001000.00000 65 A39 -0.00736 0.00736 0.000001000.00000 66 A40 -0.12318 0.12318 0.000001000.00000 67 A41 -0.01130 0.01130 0.000001000.00000 68 A42 0.00230 -0.00230 0.000001000.00000 69 A43 0.00107 -0.00107 0.000001000.00000 70 A44 0.00389 -0.00389 0.000001000.00000 71 A45 0.00212 -0.00212 0.000001000.00000 72 A46 0.00276 -0.00276 0.000001000.00000 73 A47 -0.00605 0.00605 0.000001000.00000 74 A48 0.01134 -0.01134 0.000001000.00000 75 A49 -0.00534 0.00534 0.000001000.00000 76 A50 0.00926 -0.00926 0.000001000.00000 77 A51 -0.00520 0.00520 0.000001000.00000 78 A52 -0.00411 0.00411 0.000001000.00000 79 A53 0.00489 -0.00489 0.000001000.00000 80 D1 0.02375 -0.02375 0.000001000.00000 81 D2 0.01821 -0.01821 0.000001000.00000 82 D3 0.00270 -0.00270 0.000001000.00000 83 D4 0.04571 -0.04571 0.000001000.00000 84 D5 0.04017 -0.04017 0.000001000.00000 85 D6 0.02466 -0.02466 0.000001000.00000 86 D7 0.04588 -0.04588 0.000001000.00000 87 D8 0.04034 -0.04034 0.000001000.00000 88 D9 0.02483 -0.02483 0.000001000.00000 89 D10 -0.00958 0.00958 0.000001000.00000 90 D11 -0.09009 0.09009 0.000001000.00000 91 D12 0.06708 -0.06708 0.000001000.00000 92 D13 0.08292 -0.08292 0.000001000.00000 93 D14 0.00241 -0.00241 0.000001000.00000 94 D15 0.05764 -0.05764 0.000001000.00000 95 D16 0.15958 -0.15958 0.000001000.00000 96 D17 -0.07868 0.07868 0.000001000.00000 97 D18 -0.15920 0.15920 0.000001000.00000 98 D19 -0.10397 0.10397 0.000001000.00000 99 D20 -0.00203 0.00203 0.000001000.00000 100 D21 -0.04688 0.04688 0.000001000.00000 101 D22 -0.04544 0.04544 0.000001000.00000 102 D23 0.00019 -0.00019 0.000001000.00000 103 D24 0.00163 -0.00163 0.000001000.00000 104 D25 -0.15418 0.15418 0.000001000.00000 105 D26 -0.15274 0.15274 0.000001000.00000 106 D27 -0.07845 0.07845 0.000001000.00000 107 D28 -0.08354 0.08354 0.000001000.00000 108 D29 0.00692 -0.00692 0.000001000.00000 109 D30 0.00182 -0.00182 0.000001000.00000 110 D31 -0.14542 0.14542 0.000001000.00000 111 D32 -0.15052 0.15052 0.000001000.00000 112 D33 0.03142 -0.03142 0.000001000.00000 113 D34 0.03199 -0.03199 0.000001000.00000 114 D35 0.02694 -0.02694 0.000001000.00000 115 D36 0.10083 -0.10083 0.000001000.00000 116 D37 0.10141 -0.10141 0.000001000.00000 117 D38 0.09636 -0.09636 0.000001000.00000 118 D39 -0.04421 0.04421 0.000001000.00000 119 D40 -0.04364 0.04364 0.000001000.00000 120 D41 -0.04869 0.04869 0.000001000.00000 121 D42 0.00388 -0.00388 0.000001000.00000 122 D43 -0.01492 0.01492 0.000001000.00000 123 D44 -0.01586 0.01586 0.000001000.00000 124 D45 0.00301 -0.00301 0.000001000.00000 125 D46 -0.01578 0.01578 0.000001000.00000 126 D47 -0.01672 0.01672 0.000001000.00000 127 D48 0.03038 -0.03038 0.000001000.00000 128 D49 0.01159 -0.01159 0.000001000.00000 129 D50 0.01065 -0.01065 0.000001000.00000 130 D51 0.01115 -0.01115 0.000001000.00000 131 D52 0.01630 -0.01630 0.000001000.00000 132 D53 -0.00301 0.00301 0.000001000.00000 133 D54 0.00215 -0.00215 0.000001000.00000 134 D55 0.15031 -0.15031 0.000001000.00000 135 D56 0.15546 -0.15546 0.000001000.00000 136 D57 -0.06151 0.06151 0.000001000.00000 137 D58 -0.05160 0.05160 0.000001000.00000 138 D59 -0.06044 0.06044 0.000001000.00000 139 D60 -0.18351 0.18351 0.000001000.00000 140 D61 -0.17361 0.17361 0.000001000.00000 141 D62 -0.18244 0.18244 0.000001000.00000 142 D63 -0.03265 0.03265 0.000001000.00000 143 D64 -0.02274 0.02274 0.000001000.00000 144 D65 -0.03157 0.03157 0.000001000.00000 145 D66 0.02528 -0.02528 0.000001000.00000 146 D67 -0.02981 0.02981 0.000001000.00000 147 D68 -0.09311 0.09311 0.000001000.00000 148 D69 -0.00230 0.00230 0.000001000.00000 149 D70 0.00293 -0.00293 0.000001000.00000 150 D71 0.03347 -0.03347 0.000001000.00000 151 D72 0.03870 -0.03870 0.000001000.00000 152 D73 0.14938 -0.14938 0.000001000.00000 153 D74 0.15461 -0.15461 0.000001000.00000 154 D75 0.11893 -0.11893 0.000001000.00000 155 D76 0.12415 -0.12415 0.000001000.00000 156 D77 0.01873 -0.01873 0.000001000.00000 157 D78 0.01531 -0.01531 0.000001000.00000 158 D79 0.02273 -0.02273 0.000001000.00000 159 D80 0.01932 -0.01932 0.000001000.00000 160 D81 -0.07329 0.07329 0.000001000.00000 161 D82 -0.06690 0.06690 0.000001000.00000 162 D83 -0.06221 0.06221 0.000001000.00000 163 D84 0.05855 -0.05855 0.000001000.00000 164 D85 0.05685 -0.05685 0.000001000.00000 165 D86 0.06361 -0.06361 0.000001000.00000 166 D87 0.06352 -0.06352 0.000001000.00000 167 D88 0.06182 -0.06182 0.000001000.00000 168 D89 0.06859 -0.06859 0.000001000.00000 169 D90 0.05947 -0.05947 0.000001000.00000 170 D91 0.05776 -0.05776 0.000001000.00000 171 D92 0.06453 -0.06453 0.000001000.00000 172 D93 -0.00299 0.00299 0.000001000.00000 173 D94 0.00123 -0.00123 0.000001000.00000 174 D95 0.00217 -0.00217 0.000001000.00000 175 D96 0.00091 -0.00091 0.000001000.00000 RFO step: Lambda0=5.505257309D-03 Lambda=-4.63214550D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.712 Iteration 1 RMS(Cart)= 0.04484502 RMS(Int)= 0.00192873 Iteration 2 RMS(Cart)= 0.00191168 RMS(Int)= 0.00041784 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00041783 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41095 0.00005 0.00000 0.05530 0.05547 4.46643 R2 2.60398 -0.00422 0.00000 -0.00186 -0.00157 2.60241 R3 2.07683 -0.00404 0.00000 -0.00292 -0.00292 2.07391 R4 2.82728 -0.00233 0.00000 -0.00138 -0.00136 2.82591 R5 2.59809 -0.01330 0.00000 -0.01203 -0.01201 2.58608 R6 2.08904 -0.00276 0.00000 -0.00134 -0.00134 2.08771 R7 2.84094 -0.01115 0.00000 -0.00828 -0.00807 2.83287 R8 4.41413 0.00102 0.00000 -0.07637 -0.07657 4.33756 R9 2.61452 -0.02040 0.00000 -0.01525 -0.01525 2.59927 R10 2.09215 -0.00307 0.00000 -0.00188 -0.00188 2.09027 R11 2.83282 -0.00758 0.00000 -0.00344 -0.00300 2.82982 R12 2.08182 -0.00486 0.00000 -0.00285 -0.00285 2.07897 R13 5.04902 -0.00213 0.00000 0.22237 0.22180 5.27082 R14 2.83837 -0.00656 0.00000 -0.00024 -0.00014 2.83823 R15 2.71183 -0.01099 0.00000 0.00556 0.00558 2.71742 R16 2.07471 0.00026 0.00000 0.00073 0.00073 2.07545 R17 2.07461 0.00011 0.00000 0.00041 0.00041 2.07501 R18 2.12511 0.00102 0.00000 0.00317 0.00317 2.12828 R19 2.11728 0.00195 0.00000 0.00297 0.00362 2.12090 R20 2.89079 -0.00566 0.00000 -0.00131 -0.00145 2.88935 R21 2.12558 -0.00055 0.00000 0.00111 0.00111 2.12669 R22 2.11863 0.00031 0.00000 0.00007 0.00007 2.11870 R23 2.30053 0.00016 0.00000 0.00025 0.00025 2.30078 R24 2.66855 -0.00436 0.00000 -0.00390 -0.00402 2.66453 R25 2.68056 -0.00785 0.00000 -0.00444 -0.00463 2.67593 R26 2.30098 -0.00032 0.00000 0.00000 0.00000 2.30098 A1 1.83243 -0.00086 0.00000 -0.00143 -0.00187 1.83055 A2 1.54517 -0.00368 0.00000 -0.04361 -0.04379 1.50138 A3 1.85966 0.00077 0.00000 0.04425 0.04446 1.90412 A4 2.19642 0.00269 0.00000 0.00043 -0.00005 2.19637 A5 1.87772 -0.00195 0.00000 0.00032 0.00023 1.87795 A6 2.06579 0.00174 0.00000 0.00302 0.00360 2.06939 A7 1.67108 -0.00226 0.00000 0.00569 0.00575 1.67684 A8 1.73870 -0.00199 0.00000 0.00543 0.00555 1.74425 A9 1.65400 0.00053 0.00000 -0.03053 -0.03042 1.62358 A10 2.11159 0.00085 0.00000 -0.00730 -0.00724 2.10435 A11 2.11281 -0.00127 0.00000 0.00233 0.00176 2.11456 A12 1.98845 0.00191 0.00000 0.01238 0.01264 2.00109 A13 1.69960 -0.00182 0.00000 0.01231 0.01269 1.71230 A14 1.84984 -0.00328 0.00000 -0.06632 -0.06647 1.78337 A15 1.57716 0.00032 0.00000 0.04696 0.04720 1.62435 A16 2.07262 0.00159 0.00000 0.01028 0.01007 2.08268 A17 2.12157 -0.00070 0.00000 -0.01837 -0.01947 2.10210 A18 1.99214 0.00126 0.00000 0.01008 0.01146 2.00360 A19 1.90019 -0.00173 0.00000 0.00313 0.00283 1.90302 A20 2.17702 0.00237 0.00000 -0.00025 -0.00088 2.17614 A21 1.80368 -0.00014 0.00000 -0.00860 -0.00879 1.79488 A22 1.88712 -0.00145 0.00000 -0.00504 -0.00543 1.88169 A23 1.57993 -0.00312 0.00000 -0.05181 -0.05214 1.52779 A24 1.80657 0.00018 0.00000 0.05298 0.05316 1.85973 A25 0.90209 -0.00233 0.00000 -0.03304 -0.03214 0.86995 A26 2.04076 0.00229 0.00000 0.00736 0.00836 2.04912 A27 2.52622 0.00047 0.00000 0.03042 0.02969 2.55591 A28 2.06119 0.00207 0.00000 0.00468 0.00426 2.06545 A29 2.12410 -0.00019 0.00000 0.00166 0.00183 2.12593 A30 2.09640 -0.00198 0.00000 -0.00705 -0.00687 2.08953 A31 2.06459 0.00331 0.00000 -0.00265 -0.00304 2.06156 A32 2.12323 -0.00148 0.00000 0.00480 0.00498 2.12821 A33 2.09126 -0.00186 0.00000 -0.00265 -0.00244 2.08882 A34 1.86184 -0.00022 0.00000 -0.01909 -0.01866 1.84318 A35 1.90265 0.00121 0.00000 0.02178 0.02310 1.92576 A36 1.97773 -0.00041 0.00000 0.00665 0.00461 1.98235 A37 1.86307 -0.00086 0.00000 0.00136 0.00097 1.86404 A38 1.88794 0.00053 0.00000 -0.00347 -0.00287 1.88507 A39 1.96419 -0.00030 0.00000 -0.00867 -0.00864 1.95556 A40 1.46269 -0.00056 0.00000 -0.07883 -0.07829 1.38440 A41 1.99133 -0.00010 0.00000 -0.00119 -0.00279 1.98854 A42 1.87109 -0.00098 0.00000 -0.00247 -0.00226 1.86884 A43 1.90981 0.00070 0.00000 0.00462 0.00529 1.91510 A44 1.90491 -0.00078 0.00000 -0.00802 -0.00737 1.89754 A45 1.91170 0.00118 0.00000 0.01030 0.01055 1.92225 A46 1.87093 -0.00009 0.00000 -0.00386 -0.00406 1.86687 A47 2.35235 0.00041 0.00000 -0.00037 -0.00035 2.35199 A48 1.87866 0.00397 0.00000 0.00509 0.00497 1.88362 A49 2.05212 -0.00437 0.00000 -0.00457 -0.00455 2.04757 A50 1.88551 0.00336 0.00000 0.00218 0.00195 1.88746 A51 2.35416 0.00053 0.00000 0.00238 0.00245 2.35661 A52 2.04272 -0.00386 0.00000 -0.00402 -0.00396 2.03876 A53 1.89392 -0.00400 0.00000 -0.00536 -0.00582 1.88810 D1 -1.06402 0.00187 0.00000 0.02330 0.02341 -1.04061 D2 3.07572 0.00204 0.00000 0.02813 0.02809 3.10382 D3 1.06379 0.00030 0.00000 0.02138 0.02103 1.08482 D4 3.00540 0.00035 0.00000 0.03684 0.03671 3.04212 D5 0.86196 0.00052 0.00000 0.04167 0.04139 0.90336 D6 -1.14997 -0.00122 0.00000 0.03493 0.03433 -1.11563 D7 0.92470 -0.00039 0.00000 0.04183 0.04233 0.96702 D8 -1.21874 -0.00021 0.00000 0.04666 0.04701 -1.17173 D9 3.05251 -0.00196 0.00000 0.03992 0.03995 3.09246 D10 0.04791 0.00067 0.00000 -0.01297 -0.01302 0.03489 D11 -1.77428 0.00494 0.00000 0.05343 0.05388 -1.72039 D12 1.99949 -0.00070 0.00000 0.04775 0.04786 2.04735 D13 1.78012 -0.00371 0.00000 -0.07032 -0.07081 1.70931 D14 -0.04206 0.00057 0.00000 -0.00392 -0.00391 -0.04597 D15 0.87155 -0.00298 0.00000 -0.05078 -0.04985 0.82170 D16 -2.55148 -0.00508 0.00000 -0.00960 -0.00993 -2.56141 D17 -1.92811 0.00103 0.00000 -0.06257 -0.06280 -1.99090 D18 2.53289 0.00531 0.00000 0.00383 0.00411 2.53700 D19 -2.83668 0.00176 0.00000 -0.04303 -0.04183 -2.87851 D20 0.02347 -0.00034 0.00000 -0.00185 -0.00191 0.02156 D21 -2.00879 0.00087 0.00000 -0.04668 -0.04678 -2.05557 D22 1.17864 -0.00001 0.00000 -0.06200 -0.06216 1.11649 D23 -0.05116 -0.00063 0.00000 -0.02766 -0.02757 -0.07873 D24 3.13627 -0.00151 0.00000 -0.04298 -0.04294 3.09333 D25 2.57319 0.00418 0.00000 -0.02149 -0.02151 2.55168 D26 -0.52256 0.00330 0.00000 -0.03681 -0.03688 -0.55944 D27 1.23187 0.00101 0.00000 -0.04949 -0.04924 1.18263 D28 -1.85095 0.00294 0.00000 -0.03545 -0.03543 -1.88637 D29 3.06191 -0.00261 0.00000 -0.04123 -0.04085 3.02106 D30 -0.02091 -0.00068 0.00000 -0.02719 -0.02703 -0.04794 D31 -0.49769 0.00205 0.00000 -0.01736 -0.01717 -0.51486 D32 2.70268 0.00398 0.00000 -0.00332 -0.00335 2.69932 D33 -1.17363 -0.00196 0.00000 -0.05147 -0.05125 -1.22487 D34 2.99829 -0.00022 0.00000 -0.03884 -0.03865 2.95964 D35 0.97482 0.00005 0.00000 -0.03533 -0.03535 0.93946 D36 0.56546 -0.00454 0.00000 -0.06339 -0.06310 0.50236 D37 -1.54581 -0.00280 0.00000 -0.05076 -0.05051 -1.59632 D38 2.71390 -0.00253 0.00000 -0.04725 -0.04721 2.66669 D39 -2.96673 -0.00036 0.00000 -0.04533 -0.04503 -3.01176 D40 1.20519 0.00138 0.00000 -0.03270 -0.03243 1.17275 D41 -0.81829 0.00165 0.00000 -0.02919 -0.02914 -0.84742 D42 0.95033 -0.00134 0.00000 0.01601 0.01639 0.96673 D43 -3.11193 -0.00058 0.00000 -0.00602 -0.00556 -3.11749 D44 -1.05416 0.00096 0.00000 -0.00543 -0.00568 -1.05984 D45 3.09355 -0.00148 0.00000 0.01001 0.01074 3.10429 D46 -0.96871 -0.00073 0.00000 -0.01202 -0.01121 -0.97992 D47 1.08905 0.00082 0.00000 -0.01143 -0.01133 1.07772 D48 -1.17736 -0.00052 0.00000 0.02617 0.02627 -1.15109 D49 1.04356 0.00023 0.00000 0.00414 0.00431 1.04788 D50 3.10133 0.00178 0.00000 0.00473 0.00419 3.10552 D51 -1.09611 -0.00268 0.00000 -0.03768 -0.03778 -1.13389 D52 1.94814 -0.00323 0.00000 -0.04373 -0.04374 1.90440 D53 -3.06522 0.00184 0.00000 0.03006 0.03008 -3.03514 D54 -0.02097 0.00129 0.00000 0.02401 0.02412 0.00315 D55 0.56188 -0.00357 0.00000 0.02245 0.02200 0.58387 D56 -2.67706 -0.00412 0.00000 0.01640 0.01604 -2.66103 D57 -2.93284 0.00086 0.00000 -0.07086 -0.07129 -3.00413 D58 -0.92710 0.00034 0.00000 -0.06851 -0.06880 -0.99590 D59 1.27478 0.00059 0.00000 -0.05788 -0.05821 1.21657 D60 1.62427 0.00287 0.00000 -0.11272 -0.11259 1.51168 D61 -2.65318 0.00235 0.00000 -0.11037 -0.11011 -2.76328 D62 -0.45129 0.00260 0.00000 -0.09974 -0.09952 -0.55081 D63 -1.05243 -0.00242 0.00000 -0.12052 -0.12046 -1.17289 D64 0.95331 -0.00295 0.00000 -0.11816 -0.11798 0.83534 D65 -3.12799 -0.00269 0.00000 -0.10754 -0.10739 3.04781 D66 1.21864 -0.00060 0.00000 -0.00358 -0.00390 1.21474 D67 -2.90069 0.00317 0.00000 0.01107 0.01116 -2.88953 D68 -1.44804 0.00372 0.00000 -0.05383 -0.05421 -1.50225 D69 3.14093 0.00202 0.00000 0.04542 0.04529 -3.09697 D70 0.01198 0.00104 0.00000 0.03070 0.03073 0.04271 D71 -1.12844 -0.00047 0.00000 0.07208 0.07228 -1.05616 D72 2.02580 -0.00145 0.00000 0.05736 0.05772 2.08352 D73 0.57531 -0.00329 0.00000 0.04293 0.04311 0.61842 D74 -2.55364 -0.00427 0.00000 0.02820 0.02855 -2.52509 D75 -0.48785 -0.00220 0.00000 0.09700 0.09696 -0.39089 D76 2.66639 -0.00317 0.00000 0.08227 0.08240 2.74879 D77 -0.07258 0.00109 0.00000 0.03436 0.03421 -0.03838 D78 -3.11867 0.00161 0.00000 0.03987 0.03960 -3.07907 D79 3.01120 -0.00075 0.00000 0.02085 0.02098 3.03218 D80 -0.03488 -0.00023 0.00000 0.02636 0.02637 -0.00851 D81 0.78016 0.00045 0.00000 -0.00167 -0.00222 0.77795 D82 2.78511 0.00034 0.00000 -0.01252 -0.01213 2.77298 D83 -1.42950 0.00028 0.00000 -0.02082 -0.01988 -1.44938 D84 -0.09214 0.00110 0.00000 0.11162 0.11167 0.01953 D85 2.00023 -0.00077 0.00000 0.10194 0.10178 2.10201 D86 -2.23955 -0.00065 0.00000 0.09855 0.09861 -2.14094 D87 -2.15260 0.00127 0.00000 0.13367 0.13399 -2.01862 D88 -0.06024 -0.00060 0.00000 0.12399 0.12409 0.06386 D89 1.98317 -0.00048 0.00000 0.12060 0.12092 2.10409 D90 2.07665 0.00217 0.00000 0.13931 0.13963 2.21629 D91 -2.11416 0.00030 0.00000 0.12963 0.12974 -1.98442 D92 -0.07076 0.00042 0.00000 0.12625 0.12657 0.05581 D93 -0.04433 -0.00135 0.00000 -0.04782 -0.04772 -0.09206 D94 3.10739 -0.00216 0.00000 -0.05963 -0.05938 3.04801 D95 0.05870 0.00117 0.00000 0.04695 0.04672 0.10542 D96 -3.11936 0.00196 0.00000 0.05929 0.05905 -3.06030 Item Value Threshold Converged? Maximum Force 0.020398 0.000450 NO RMS Force 0.003194 0.000300 NO Maximum Displacement 0.203523 0.001800 NO RMS Displacement 0.044948 0.001200 NO Predicted change in Energy=-1.213716D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219315 6.697970 -2.812280 2 6 0 -0.459009 8.064386 -1.006992 3 6 0 -0.033279 5.551731 -0.010617 4 6 0 0.455526 5.462547 -2.251528 5 1 0 0.975117 7.468312 -3.011700 6 1 0 1.448924 5.081863 -1.971244 7 6 0 -1.549242 7.313987 -0.659032 8 6 0 -1.328865 6.002300 -0.112459 9 1 0 0.154423 4.510117 0.310816 10 1 0 -0.584632 9.027457 -1.533513 11 6 0 1.082336 6.508417 0.276767 12 1 0 1.127733 6.592643 1.398931 13 1 0 2.062884 6.075502 -0.056006 14 6 0 0.849953 7.908010 -0.293243 15 1 0 0.854816 8.648537 0.554172 16 1 0 1.690954 8.190038 -0.978949 17 1 0 -2.187660 5.358455 0.119162 18 1 0 -2.574306 7.659737 -0.848551 19 6 0 -0.511120 4.488499 -2.861947 20 6 0 -0.920444 6.549806 -3.768965 21 8 0 -0.754139 3.306478 -2.700309 22 8 0 -1.271235 5.179175 -3.828031 23 8 0 -1.550571 7.309252 -4.482267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.363532 0.000000 3 C 3.037596 2.736321 0.000000 4 C 1.377138 3.025692 2.295336 0.000000 5 H 1.097466 2.535917 3.700899 2.207019 0.000000 6 H 2.197972 3.669527 2.502350 1.100145 2.646163 7 C 2.853726 1.368496 2.413324 3.159583 3.454164 8 C 3.189021 2.410195 1.375474 2.837428 3.982854 9 H 3.813744 3.840019 1.106124 2.750162 4.523668 10 H 2.776344 1.104767 3.834563 3.782335 2.654955 11 C 3.212934 2.538665 1.497476 2.806957 3.427376 12 H 4.309364 3.236085 2.101968 3.880056 4.499306 13 H 3.373909 3.349624 2.161087 2.789199 3.443731 14 C 2.864865 1.499091 2.532198 3.157648 2.756630 15 H 3.942280 2.122405 3.270766 4.264026 3.758037 16 H 2.784437 2.153814 3.297167 3.253452 2.272749 17 H 4.022584 3.402723 2.166923 3.552103 4.925135 18 H 3.547612 2.159474 3.406266 3.996983 4.161042 19 C 2.327609 4.028715 3.080403 1.501927 3.333259 20 C 1.495409 3.183609 3.988533 2.319060 2.238361 21 O 3.530208 5.058865 3.577044 2.512633 4.517539 22 O 2.358013 4.116116 4.030383 2.355284 3.309478 23 O 2.508987 3.720117 5.038523 3.522916 2.926938 6 7 8 9 10 6 H 0.000000 7 C 3.961473 0.000000 8 C 3.466756 1.437995 0.000000 9 H 2.685223 3.421223 2.146140 0.000000 10 H 4.460344 2.152014 3.424156 4.934988 0.000000 11 C 2.687562 2.906865 2.494302 2.203493 3.521570 12 H 3.707249 3.452788 2.944092 2.543273 4.178486 13 H 2.243302 3.865868 3.393009 2.495438 4.231596 14 C 3.340892 2.498559 2.900286 3.520557 2.202150 15 H 4.410425 3.005392 3.495058 4.204318 2.563985 16 H 3.271693 3.371747 3.828356 4.191209 2.487389 17 H 4.203693 2.199380 1.098050 2.498351 4.331583 18 H 4.908386 1.098280 2.200012 4.325529 2.509707 19 C 2.233205 3.730136 3.243453 3.241889 4.729934 20 C 3.316709 3.263593 3.719759 4.686180 3.353919 21 O 2.921817 4.567180 3.780838 3.367656 5.841211 22 O 3.294904 3.831092 3.806091 4.428340 4.532715 23 O 4.501496 3.823239 4.566454 5.806531 3.546889 11 12 13 14 15 11 C 0.000000 12 H 1.126236 0.000000 13 H 1.122331 1.805210 0.000000 14 C 1.528978 2.161204 2.210332 0.000000 15 H 2.169985 2.239376 2.907276 1.125396 0.000000 16 H 2.185198 2.919453 2.336968 1.121167 1.805494 17 H 3.469888 3.762028 4.314158 3.987154 4.502281 18 H 3.995361 4.460377 4.964017 3.477866 3.834610 19 C 4.058410 5.026763 4.125213 4.488186 5.553519 20 C 4.514508 5.559138 4.786572 4.130335 5.123059 21 O 4.742155 5.580689 4.753468 5.435179 6.458946 22 O 4.914828 5.922336 5.113504 4.943754 5.979989 23 O 5.497448 6.501949 5.845595 4.865075 5.739799 16 17 18 19 20 16 H 0.000000 17 H 4.926191 0.000000 18 H 4.300077 2.526236 0.000000 19 C 4.700660 3.529110 4.285703 0.000000 20 C 4.158599 4.259423 3.534972 2.288932 0.000000 21 O 5.726318 3.770280 5.068815 1.217522 3.418897 22 O 5.094813 4.056144 4.090047 1.410009 1.416040 23 O 4.853504 5.038318 3.791408 3.415046 1.217628 21 22 23 21 O 0.000000 22 O 2.246361 0.000000 23 O 4.453299 2.245725 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 0.418267 -0.709420 -0.936309 2 6 0 -1.495742 -1.385451 0.274407 3 6 0 -1.440041 1.350170 0.301341 4 6 0 0.376689 0.667036 -0.923971 5 1 0 0.044395 -1.356462 -1.740043 6 1 0 -0.004430 1.289241 -1.747334 7 6 0 -1.157584 -0.757530 1.442374 8 6 0 -1.150668 0.680234 1.467264 9 1 0 -1.341561 2.451469 0.270518 10 1 0 -1.404028 -2.482278 0.179174 11 6 0 -2.417321 0.779299 -0.679201 12 1 0 -3.430408 1.135002 -0.339293 13 1 0 -2.245984 1.214878 -1.699271 14 6 0 -2.436870 -0.749355 -0.703822 15 1 0 -3.473222 -1.101595 -0.442254 16 1 0 -2.216182 -1.121577 -1.738116 17 1 0 -0.825958 1.206772 2.374477 18 1 0 -0.830541 -1.319029 2.327800 19 6 0 1.594195 1.156950 -0.193596 20 6 0 1.643540 -1.131447 -0.190088 21 8 0 2.017225 2.251888 0.129694 22 8 0 2.366640 0.033147 0.164901 23 8 0 2.131277 -2.199951 0.130898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2403766 0.7571134 0.5917169 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.4673615960 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.475374021177E-01 A.U. after 15 cycles Convg = 0.3409D-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 0.007464752 -0.005022672 -0.016251761 2 6 -0.001442478 0.009132344 0.016396220 3 6 -0.008502530 0.005080232 0.023346247 4 6 0.013278641 -0.011588915 -0.022390895 5 1 -0.006690727 0.004618555 0.009503367 6 1 -0.006335001 0.001992995 0.011587218 7 6 0.009108524 -0.009855717 0.005314457 8 6 0.009357177 0.010629672 -0.008576538 9 1 0.001180005 0.000899450 -0.006269899 10 1 0.000730642 -0.003695079 -0.002527454 11 6 -0.008035999 0.000060110 -0.006749755 12 1 0.001816313 -0.000605167 0.000689017 13 1 -0.001396212 0.002975404 -0.001299984 14 6 -0.003433808 -0.009236461 -0.008429205 15 1 -0.000198639 0.000393853 -0.000774986 16 1 0.000471464 -0.000304188 0.000178508 17 1 -0.000404872 -0.001160981 -0.004054192 18 1 -0.000402530 -0.002435193 -0.003648004 19 6 -0.003294161 0.012147576 0.007283788 20 6 -0.000561942 -0.004162382 0.008353709 21 8 0.000336830 -0.001028983 -0.002374992 22 8 -0.002833884 0.002156926 0.001968832 23 8 -0.000211566 -0.000991378 -0.001273698 ------------------------------------------------------------------- Cartesian Forces: Max 0.023346247 RMS 0.007315025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012034389 RMS 0.002381743 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 --- -0.03316 -0.00491 0.00156 0.00449 0.00727 Eigenvalues --- 0.00818 0.00891 0.01019 0.01062 0.01431 Eigenvalues --- 0.01660 0.01745 0.01958 0.02077 0.02310 Eigenvalues --- 0.02494 0.02776 0.02876 0.03022 0.03203 Eigenvalues --- 0.03355 0.03402 0.03593 0.03792 0.03959 Eigenvalues --- 0.04492 0.04698 0.04813 0.05830 0.07695 Eigenvalues --- 0.08004 0.08407 0.09990 0.10607 0.10917 Eigenvalues --- 0.11112 0.12749 0.14734 0.15439 0.22345 Eigenvalues --- 0.28061 0.28463 0.29016 0.30780 0.31906 Eigenvalues --- 0.31925 0.32881 0.34027 0.34235 0.34576 Eigenvalues --- 0.35141 0.35868 0.36096 0.36173 0.36712 Eigenvalues --- 0.37726 0.39370 0.44238 0.46142 0.54736 Eigenvalues --- 0.62556 1.16844 1.177651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R1 D62 D60 D16 1 0.48506 0.38209 0.17461 0.17288 -0.16332 D18 D61 D32 D56 D74 1 0.16223 0.16091 0.15854 -0.15808 -0.15499 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.38209 0.38209 0.01612 -0.03316 2 R2 0.07096 -0.07096 -0.00076 -0.00491 3 R3 0.00990 -0.00990 -0.00016 0.00156 4 R4 0.00520 -0.00520 -0.00158 0.00449 5 R5 0.05241 -0.05241 -0.00030 0.00727 6 R6 0.00568 -0.00568 -0.00076 0.00818 7 R7 0.01445 -0.01445 0.00023 0.00891 8 R8 -0.48506 0.48506 0.00030 0.01019 9 R9 0.05352 -0.05352 0.00042 0.01062 10 R10 0.00548 -0.00548 0.00031 0.01431 11 R11 0.02072 -0.02072 0.00161 0.01660 12 R12 0.00952 -0.00952 -0.00376 0.01745 13 R13 0.05467 -0.05467 0.00024 0.01958 14 R14 0.00576 -0.00576 -0.00019 0.02077 15 R15 -0.03422 0.03422 0.00164 0.02310 16 R16 -0.00195 0.00195 -0.00153 0.02494 17 R17 -0.00192 0.00192 -0.00030 0.02776 18 R18 -0.00186 0.00186 -0.00180 0.02876 19 R19 -0.00061 0.00061 -0.00130 0.03022 20 R20 -0.00242 0.00242 -0.00283 0.03203 21 R21 -0.00232 0.00232 -0.00078 0.03355 22 R22 -0.00115 0.00115 0.00131 0.03402 23 R23 0.00100 -0.00100 0.00111 0.03593 24 R24 -0.00565 0.00565 0.00128 0.03792 25 R25 -0.00768 0.00768 0.00038 0.03959 26 R26 0.00099 -0.00099 0.00178 0.04492 27 A1 0.02257 -0.02257 -0.00001 0.04698 28 A2 0.07941 -0.07941 0.00135 0.04813 29 A3 0.05050 -0.05050 0.00092 0.05830 30 A4 -0.04604 0.04604 0.00003 0.07695 31 A5 -0.01139 0.01139 -0.00118 0.08004 32 A6 -0.02998 0.02998 0.00019 0.08407 33 A7 0.04529 -0.04529 0.00004 0.09990 34 A8 0.05210 -0.05210 0.00036 0.10607 35 A9 0.04577 -0.04577 0.00021 0.10917 36 A10 -0.01677 0.01677 -0.00046 0.11112 37 A11 -0.03646 0.03646 0.00014 0.12749 38 A12 -0.00095 0.00095 0.00014 0.14734 39 A13 0.05810 -0.05810 0.00015 0.15439 40 A14 -0.00551 0.00551 -0.00354 0.22345 41 A15 0.09205 -0.09205 -0.00046 0.28061 42 A16 -0.01841 0.01841 0.00054 0.28463 43 A17 -0.05044 0.05044 0.00063 0.29016 44 A18 0.00194 -0.00194 -0.00014 0.30780 45 A19 0.00732 -0.00732 -0.00054 0.31906 46 A20 -0.04914 0.04914 -0.00007 0.31925 47 A21 -0.02626 0.02626 0.00122 0.32881 48 A22 -0.01701 0.01701 0.00002 0.34027 49 A23 0.08140 -0.08140 -0.00072 0.34235 50 A24 0.06452 -0.06452 -0.00065 0.34576 51 A25 0.05785 -0.05785 0.00259 0.35141 52 A26 -0.02977 0.02977 0.00026 0.35868 53 A27 0.07610 -0.07610 -0.00005 0.36096 54 A28 -0.01701 0.01701 0.00095 0.36173 55 A29 -0.00732 0.00732 -0.00026 0.36712 56 A30 0.02485 -0.02485 0.00013 0.37726 57 A31 -0.01443 0.01443 0.00072 0.39370 58 A32 -0.00867 0.00867 -0.00323 0.44238 59 A33 0.02380 -0.02380 -0.00051 0.46142 60 A34 0.00152 -0.00152 -0.00556 0.54736 61 A35 0.01407 -0.01407 -0.00804 0.62556 62 A36 -0.01502 0.01502 0.00005 1.16844 63 A37 0.00374 -0.00374 -0.00054 1.17765 64 A38 0.00738 -0.00738 0.000001000.00000 65 A39 -0.00997 0.00997 0.000001000.00000 66 A40 -0.11394 0.11394 0.000001000.00000 67 A41 -0.01175 0.01175 0.000001000.00000 68 A42 0.00275 -0.00275 0.000001000.00000 69 A43 0.00076 -0.00076 0.000001000.00000 70 A44 0.00458 -0.00458 0.000001000.00000 71 A45 0.00145 -0.00145 0.000001000.00000 72 A46 0.00320 -0.00320 0.000001000.00000 73 A47 -0.00689 0.00689 0.000001000.00000 74 A48 0.01290 -0.01290 0.000001000.00000 75 A49 -0.00600 0.00600 0.000001000.00000 76 A50 0.01052 -0.01052 0.000001000.00000 77 A51 -0.00618 0.00618 0.000001000.00000 78 A52 -0.00437 0.00437 0.000001000.00000 79 A53 0.00534 -0.00534 0.000001000.00000 80 D1 0.02436 -0.02436 0.000001000.00000 81 D2 0.01695 -0.01695 0.000001000.00000 82 D3 0.00042 -0.00042 0.000001000.00000 83 D4 0.04773 -0.04773 0.000001000.00000 84 D5 0.04033 -0.04033 0.000001000.00000 85 D6 0.02380 -0.02380 0.000001000.00000 86 D7 0.04564 -0.04564 0.000001000.00000 87 D8 0.03823 -0.03823 0.000001000.00000 88 D9 0.02170 -0.02170 0.000001000.00000 89 D10 -0.01034 0.01034 0.000001000.00000 90 D11 -0.09880 0.09880 0.000001000.00000 91 D12 0.06040 -0.06040 0.000001000.00000 92 D13 0.09258 -0.09258 0.000001000.00000 93 D14 0.00411 -0.00411 0.000001000.00000 94 D15 0.07180 -0.07180 0.000001000.00000 95 D16 0.16332 -0.16332 0.000001000.00000 96 D17 -0.07377 0.07377 0.000001000.00000 97 D18 -0.16223 0.16223 0.000001000.00000 98 D19 -0.09455 0.09455 0.000001000.00000 99 D20 -0.00303 0.00303 0.000001000.00000 100 D21 -0.04139 0.04139 0.000001000.00000 101 D22 -0.04030 0.04030 0.000001000.00000 102 D23 0.00408 -0.00408 0.000001000.00000 103 D24 0.00517 -0.00517 0.000001000.00000 104 D25 -0.15470 0.15470 0.000001000.00000 105 D26 -0.15361 0.15361 0.000001000.00000 106 D27 -0.07363 0.07363 0.000001000.00000 107 D28 -0.08290 0.08290 0.000001000.00000 108 D29 0.01301 -0.01301 0.000001000.00000 109 D30 0.00374 -0.00374 0.000001000.00000 110 D31 -0.14927 0.14927 0.000001000.00000 111 D32 -0.15854 0.15854 0.000001000.00000 112 D33 0.03511 -0.03511 0.000001000.00000 113 D34 0.03468 -0.03468 0.000001000.00000 114 D35 0.02901 -0.02901 0.000001000.00000 115 D36 0.11143 -0.11143 0.000001000.00000 116 D37 0.11100 -0.11100 0.000001000.00000 117 D38 0.10533 -0.10533 0.000001000.00000 118 D39 -0.04466 0.04466 0.000001000.00000 119 D40 -0.04510 0.04510 0.000001000.00000 120 D41 -0.05076 0.05076 0.000001000.00000 121 D42 0.00482 -0.00482 0.000001000.00000 122 D43 -0.01444 0.01444 0.000001000.00000 123 D44 -0.01314 0.01314 0.000001000.00000 124 D45 0.00360 -0.00360 0.000001000.00000 125 D46 -0.01566 0.01566 0.000001000.00000 126 D47 -0.01435 0.01435 0.000001000.00000 127 D48 0.02927 -0.02927 0.000001000.00000 128 D49 0.01001 -0.01001 0.000001000.00000 129 D50 0.01132 -0.01132 0.000001000.00000 130 D51 0.01586 -0.01586 0.000001000.00000 131 D52 0.02512 -0.02512 0.000001000.00000 132 D53 -0.00857 0.00857 0.000001000.00000 133 D54 0.00069 -0.00069 0.000001000.00000 134 D55 0.14882 -0.14882 0.000001000.00000 135 D56 0.15808 -0.15808 0.000001000.00000 136 D57 -0.05727 0.05727 0.000001000.00000 137 D58 -0.04530 0.04530 0.000001000.00000 138 D59 -0.05900 0.05900 0.000001000.00000 139 D60 -0.17288 0.17288 0.000001000.00000 140 D61 -0.16091 0.16091 0.000001000.00000 141 D62 -0.17461 0.17461 0.000001000.00000 142 D63 -0.01774 0.01774 0.000001000.00000 143 D64 -0.00577 0.00577 0.000001000.00000 144 D65 -0.01947 0.01947 0.000001000.00000 145 D66 0.02158 -0.02158 0.000001000.00000 146 D67 -0.03957 0.03957 0.000001000.00000 147 D68 -0.09204 0.09204 0.000001000.00000 148 D69 -0.00596 0.00596 0.000001000.00000 149 D70 0.00072 -0.00072 0.000001000.00000 150 D71 0.02710 -0.02710 0.000001000.00000 151 D72 0.03377 -0.03377 0.000001000.00000 152 D73 0.14831 -0.14831 0.000001000.00000 153 D74 0.15499 -0.15499 0.000001000.00000 154 D75 0.11074 -0.11074 0.000001000.00000 155 D76 0.11742 -0.11742 0.000001000.00000 156 D77 0.01515 -0.01515 0.000001000.00000 157 D78 0.00802 -0.00802 0.000001000.00000 158 D79 0.02288 -0.02288 0.000001000.00000 159 D80 0.01576 -0.01576 0.000001000.00000 160 D81 -0.07517 0.07517 0.000001000.00000 161 D82 -0.06434 0.06434 0.000001000.00000 162 D83 -0.05862 0.05862 0.000001000.00000 163 D84 0.04672 -0.04672 0.000001000.00000 164 D85 0.04591 -0.04591 0.000001000.00000 165 D86 0.05326 -0.05326 0.000001000.00000 166 D87 0.04880 -0.04880 0.000001000.00000 167 D88 0.04798 -0.04798 0.000001000.00000 168 D89 0.05534 -0.05534 0.000001000.00000 169 D90 0.04536 -0.04536 0.000001000.00000 170 D91 0.04454 -0.04454 0.000001000.00000 171 D92 0.05190 -0.05190 0.000001000.00000 172 D93 0.00119 -0.00119 0.000001000.00000 173 D94 0.00652 -0.00652 0.000001000.00000 174 D95 -0.00274 0.00274 0.000001000.00000 175 D96 -0.00370 0.00370 0.000001000.00000 RFO step: Lambda0=6.544643491D-03 Lambda=-5.10629594D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.03985507 RMS(Int)= 0.00042175 Iteration 2 RMS(Cart)= 0.00048870 RMS(Int)= 0.00016201 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00016201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.46643 0.00007 0.00000 -0.19098 -0.19102 4.27541 R2 2.60241 -0.00197 0.00000 0.03326 0.03341 2.63582 R3 2.07391 -0.00309 0.00000 0.00001 0.00001 2.07392 R4 2.82591 -0.00257 0.00000 -0.00088 -0.00094 2.82497 R5 2.58608 -0.00570 0.00000 0.02941 0.02932 2.61540 R6 2.08771 -0.00210 0.00000 0.00025 0.00025 2.08796 R7 2.83287 -0.00752 0.00000 -0.00037 -0.00047 2.83240 R8 4.33756 0.00255 0.00000 -0.18949 -0.18945 4.14811 R9 2.59927 -0.00980 0.00000 0.02350 0.02336 2.62263 R10 2.09027 -0.00247 0.00000 -0.00153 -0.00153 2.08874 R11 2.82982 -0.00537 0.00000 0.00067 0.00064 2.83046 R12 2.07897 -0.00346 0.00000 -0.00304 -0.00304 2.07593 R13 5.27082 -0.00201 0.00000 -0.08633 -0.08614 5.18469 R14 2.83823 -0.00550 0.00000 -0.00830 -0.00829 2.82994 R15 2.71742 -0.01203 0.00000 -0.03083 -0.03108 2.68633 R16 2.07545 0.00024 0.00000 0.00050 0.00050 2.07595 R17 2.07501 0.00014 0.00000 0.00104 0.00104 2.07605 R18 2.12828 0.00071 0.00000 -0.00074 -0.00074 2.12754 R19 2.12090 0.00071 0.00000 0.00164 0.00164 2.12254 R20 2.88935 -0.00404 0.00000 -0.00460 -0.00459 2.88476 R21 2.12669 -0.00033 0.00000 -0.00016 -0.00016 2.12653 R22 2.11870 0.00017 0.00000 0.00063 0.00063 2.11933 R23 2.30078 0.00062 0.00000 0.00195 0.00195 2.30274 R24 2.66453 -0.00234 0.00000 -0.00016 -0.00007 2.66446 R25 2.67593 -0.00449 0.00000 -0.00529 -0.00523 2.67070 R26 2.30098 0.00024 0.00000 0.00180 0.00180 2.30278 A1 1.83055 -0.00070 0.00000 0.01854 0.01857 1.84912 A2 1.50138 -0.00310 0.00000 0.01887 0.01896 1.52034 A3 1.90412 -0.00007 0.00000 -0.02289 -0.02287 1.88124 A4 2.19637 0.00221 0.00000 -0.00488 -0.00530 2.19107 A5 1.87795 -0.00122 0.00000 -0.00767 -0.00763 1.87032 A6 2.06939 0.00145 0.00000 0.00330 0.00344 2.07283 A7 1.67684 -0.00201 0.00000 -0.00346 -0.00320 1.67363 A8 1.74425 -0.00199 0.00000 0.01148 0.01156 1.75581 A9 1.62358 0.00010 0.00000 0.02593 0.02559 1.64917 A10 2.10435 0.00083 0.00000 -0.00387 -0.00412 2.10024 A11 2.11456 -0.00057 0.00000 -0.01216 -0.01228 2.10228 A12 2.00109 0.00122 0.00000 0.00351 0.00324 2.00433 A13 1.71230 -0.00217 0.00000 -0.00348 -0.00324 1.70905 A14 1.78337 -0.00240 0.00000 -0.02217 -0.02227 1.76110 A15 1.62435 -0.00013 0.00000 0.02240 0.02215 1.64651 A16 2.08268 0.00133 0.00000 -0.00218 -0.00240 2.08028 A17 2.10210 -0.00002 0.00000 -0.00563 -0.00555 2.09655 A18 2.00360 0.00085 0.00000 0.00948 0.00963 2.01323 A19 1.90302 -0.00141 0.00000 -0.00447 -0.00424 1.89878 A20 2.17614 0.00192 0.00000 -0.00037 -0.00036 2.17577 A21 1.79488 -0.00010 0.00000 -0.02064 -0.02072 1.77416 A22 1.88169 -0.00059 0.00000 -0.00416 -0.00431 1.87738 A23 1.52779 -0.00280 0.00000 0.01034 0.01015 1.53794 A24 1.85973 -0.00037 0.00000 -0.01418 -0.01420 1.84553 A25 0.86995 -0.00198 0.00000 0.00555 0.00547 0.87543 A26 2.04912 0.00174 0.00000 0.00964 0.00970 2.05881 A27 2.55591 -0.00026 0.00000 0.02111 0.02136 2.57727 A28 2.06545 0.00162 0.00000 -0.00464 -0.00486 2.06059 A29 2.12593 -0.00009 0.00000 -0.00686 -0.00689 2.11904 A30 2.08953 -0.00162 0.00000 0.00986 0.00979 2.09933 A31 2.06156 0.00250 0.00000 -0.00053 -0.00075 2.06081 A32 2.12821 -0.00091 0.00000 -0.00920 -0.00915 2.11906 A33 2.08882 -0.00163 0.00000 0.00829 0.00834 2.09716 A34 1.84318 0.00021 0.00000 0.01422 0.01416 1.85734 A35 1.92576 0.00058 0.00000 -0.00177 -0.00199 1.92377 A36 1.98235 -0.00041 0.00000 -0.00268 -0.00279 1.97956 A37 1.86404 -0.00076 0.00000 -0.00508 -0.00496 1.85908 A38 1.88507 0.00026 0.00000 0.01003 0.01003 1.89510 A39 1.95556 0.00010 0.00000 -0.01282 -0.01279 1.94277 A40 1.38440 0.00022 0.00000 -0.01409 -0.01449 1.36991 A41 1.98854 0.00011 0.00000 -0.00232 -0.00286 1.98568 A42 1.86884 -0.00057 0.00000 0.00137 0.00158 1.87042 A43 1.91510 0.00040 0.00000 0.00119 0.00130 1.91640 A44 1.89754 -0.00068 0.00000 0.00528 0.00542 1.90295 A45 1.92225 0.00073 0.00000 -0.00398 -0.00380 1.91845 A46 1.86687 -0.00007 0.00000 -0.00127 -0.00135 1.86552 A47 2.35199 0.00048 0.00000 0.00044 0.00052 2.35252 A48 1.88362 0.00223 0.00000 0.00674 0.00657 1.89019 A49 2.04757 -0.00271 0.00000 -0.00717 -0.00709 2.04048 A50 1.88746 0.00190 0.00000 0.00743 0.00715 1.89461 A51 2.35661 0.00051 0.00000 -0.00347 -0.00333 2.35328 A52 2.03876 -0.00239 0.00000 -0.00389 -0.00375 2.03501 A53 1.88810 -0.00241 0.00000 0.00178 0.00162 1.88972 D1 -1.04061 0.00111 0.00000 0.00385 0.00381 -1.03680 D2 3.10382 0.00128 0.00000 0.00611 0.00624 3.11006 D3 1.08482 0.00029 0.00000 -0.00482 -0.00494 1.07989 D4 3.04212 -0.00024 0.00000 0.00168 0.00134 3.04346 D5 0.90336 -0.00008 0.00000 0.00394 0.00378 0.90714 D6 -1.11563 -0.00107 0.00000 -0.00700 -0.00740 -1.12304 D7 0.96702 -0.00067 0.00000 -0.00601 -0.00623 0.96079 D8 -1.17173 -0.00051 0.00000 -0.00375 -0.00380 -1.17553 D9 3.09246 -0.00149 0.00000 -0.01469 -0.01498 3.07748 D10 0.03489 0.00033 0.00000 -0.00422 -0.00437 0.03052 D11 -1.72039 0.00416 0.00000 -0.01412 -0.01420 -1.73460 D12 2.04735 -0.00115 0.00000 -0.02547 -0.02544 2.02191 D13 1.70931 -0.00342 0.00000 0.03224 0.03211 1.74142 D14 -0.04597 0.00041 0.00000 0.02234 0.02228 -0.02370 D15 0.82170 -0.00269 0.00000 0.01465 0.01424 0.83594 D16 -2.56141 -0.00490 0.00000 0.01100 0.01104 -2.55038 D17 -1.99090 0.00129 0.00000 0.01642 0.01634 -1.97456 D18 2.53700 0.00512 0.00000 0.00652 0.00651 2.54351 D19 -2.87851 0.00201 0.00000 -0.00117 -0.00153 -2.88004 D20 0.02156 -0.00019 0.00000 -0.00482 -0.00473 0.01683 D21 -2.05557 0.00105 0.00000 0.01882 0.01856 -2.03701 D22 1.11649 0.00028 0.00000 0.01592 0.01580 1.13229 D23 -0.07873 -0.00042 0.00000 0.02522 0.02519 -0.05354 D24 3.09333 -0.00119 0.00000 0.02232 0.02243 3.11576 D25 2.55168 0.00426 0.00000 0.00805 0.00775 2.55943 D26 -0.55944 0.00349 0.00000 0.00514 0.00499 -0.55446 D27 1.18263 0.00144 0.00000 -0.01573 -0.01606 1.16657 D28 -1.88637 0.00303 0.00000 0.01014 0.00982 -1.87655 D29 3.02106 -0.00200 0.00000 -0.00531 -0.00546 3.01560 D30 -0.04794 -0.00041 0.00000 0.02056 0.02042 -0.02752 D31 -0.51486 0.00268 0.00000 -0.04201 -0.04194 -0.55680 D32 2.69932 0.00427 0.00000 -0.01614 -0.01606 2.68327 D33 -1.22487 -0.00184 0.00000 0.03697 0.03710 -1.18777 D34 2.95964 -0.00066 0.00000 0.03081 0.03097 2.99061 D35 0.93946 -0.00048 0.00000 0.03095 0.03103 0.97049 D36 0.50236 -0.00423 0.00000 0.04717 0.04706 0.54941 D37 -1.59632 -0.00305 0.00000 0.04102 0.04093 -1.55539 D38 2.66669 -0.00287 0.00000 0.04115 0.04099 2.70768 D39 -3.01176 0.00014 0.00000 0.01118 0.01115 -3.00061 D40 1.17275 0.00132 0.00000 0.00503 0.00502 1.17777 D41 -0.84742 0.00150 0.00000 0.00517 0.00507 -0.84235 D42 0.96673 -0.00083 0.00000 0.00884 0.00891 0.97563 D43 -3.11749 -0.00015 0.00000 0.01164 0.01168 -3.10581 D44 -1.05984 0.00076 0.00000 0.02346 0.02336 -1.03648 D45 3.10429 -0.00090 0.00000 -0.00149 -0.00128 3.10301 D46 -0.97992 -0.00022 0.00000 0.00132 0.00149 -0.97844 D47 1.07772 0.00069 0.00000 0.01314 0.01317 1.09090 D48 -1.15109 -0.00046 0.00000 0.01064 0.01058 -1.14051 D49 1.04788 0.00022 0.00000 0.01344 0.01336 1.06123 D50 3.10552 0.00113 0.00000 0.02526 0.02504 3.13057 D51 -1.13389 -0.00221 0.00000 -0.00559 -0.00545 -1.13934 D52 1.90440 -0.00277 0.00000 -0.02113 -0.02101 1.88339 D53 -3.03514 0.00161 0.00000 0.02393 0.02398 -3.01116 D54 0.00315 0.00104 0.00000 0.00840 0.00842 0.01156 D55 0.58387 -0.00370 0.00000 0.01746 0.01743 0.60130 D56 -2.66103 -0.00427 0.00000 0.00192 0.00187 -2.65915 D57 -3.00413 0.00080 0.00000 0.01897 0.01905 -2.98508 D58 -0.99590 0.00030 0.00000 0.01984 0.01994 -0.97597 D59 1.21657 0.00058 0.00000 -0.00099 -0.00095 1.21562 D60 1.51168 0.00343 0.00000 0.01035 0.01038 1.52206 D61 -2.76328 0.00293 0.00000 0.01123 0.01127 -2.75201 D62 -0.55081 0.00321 0.00000 -0.00960 -0.00961 -0.56042 D63 -1.17289 -0.00179 0.00000 0.00695 0.00700 -1.16589 D64 0.83534 -0.00229 0.00000 0.00783 0.00789 0.84323 D65 3.04781 -0.00201 0.00000 -0.01300 -0.01299 3.03482 D66 1.21474 -0.00082 0.00000 0.02060 0.02043 1.23517 D67 -2.88953 0.00247 0.00000 0.03632 0.03627 -2.85327 D68 -1.50225 0.00314 0.00000 0.04229 0.04241 -1.45984 D69 -3.09697 0.00160 0.00000 -0.02172 -0.02175 -3.11872 D70 0.04271 0.00065 0.00000 -0.01742 -0.01748 0.02524 D71 -1.05616 -0.00052 0.00000 -0.03623 -0.03585 -1.09201 D72 2.08352 -0.00147 0.00000 -0.03193 -0.03157 2.05195 D73 0.61842 -0.00341 0.00000 -0.02846 -0.02842 0.58999 D74 -2.52509 -0.00437 0.00000 -0.02416 -0.02414 -2.54923 D75 -0.39089 -0.00239 0.00000 -0.04562 -0.04593 -0.43682 D76 2.74879 -0.00335 0.00000 -0.04132 -0.04165 2.70714 D77 -0.03838 0.00090 0.00000 0.00925 0.00924 -0.02914 D78 -3.07907 0.00142 0.00000 0.02548 0.02566 -3.05342 D79 3.03218 -0.00060 0.00000 -0.01677 -0.01705 3.01514 D80 -0.00851 -0.00008 0.00000 -0.00054 -0.00063 -0.00914 D81 0.77795 0.00073 0.00000 -0.03813 -0.03791 0.74004 D82 2.77298 0.00085 0.00000 -0.02504 -0.02493 2.74805 D83 -1.44938 0.00074 0.00000 -0.02316 -0.02289 -1.47227 D84 0.01953 0.00066 0.00000 -0.02051 -0.02056 -0.00102 D85 2.10201 -0.00046 0.00000 -0.01656 -0.01660 2.08541 D86 -2.14094 -0.00053 0.00000 -0.01727 -0.01723 -2.15817 D87 -2.01862 0.00047 0.00000 -0.04309 -0.04313 -2.06175 D88 0.06386 -0.00065 0.00000 -0.03915 -0.03918 0.02468 D89 2.10409 -0.00071 0.00000 -0.03986 -0.03981 2.06429 D90 2.21629 0.00118 0.00000 -0.03576 -0.03591 2.18038 D91 -1.98442 0.00006 0.00000 -0.03182 -0.03195 -2.01637 D92 0.05581 0.00000 0.00000 -0.03252 -0.03258 0.02323 D93 -0.09206 -0.00080 0.00000 0.03299 0.03310 -0.05895 D94 3.04801 -0.00156 0.00000 0.03643 0.03651 3.08452 D95 0.10542 0.00068 0.00000 -0.03581 -0.03592 0.06950 D96 -3.06030 0.00133 0.00000 -0.03355 -0.03376 -3.09406 Item Value Threshold Converged? Maximum Force 0.012034 0.000450 NO RMS Force 0.002382 0.000300 NO Maximum Displacement 0.180493 0.001800 NO RMS Displacement 0.039792 0.001200 NO Predicted change in Energy=-1.523612D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220882 6.715838 -2.763361 2 6 0 -0.438649 8.046432 -1.056546 3 6 0 -0.014463 5.544917 -0.059649 4 6 0 0.456210 5.460831 -2.202028 5 1 0 0.986991 7.470547 -2.982305 6 1 0 1.447971 5.073210 -1.931951 7 6 0 -1.543770 7.290580 -0.706006 8 6 0 -1.323424 5.993009 -0.168836 9 1 0 0.173603 4.496902 0.237027 10 1 0 -0.565353 9.008049 -1.585739 11 6 0 1.085982 6.509316 0.260345 12 1 0 1.135632 6.574293 1.383217 13 1 0 2.074138 6.097625 -0.079709 14 6 0 0.846747 7.909872 -0.297838 15 1 0 0.808623 8.643167 0.554893 16 1 0 1.707050 8.213290 -0.950200 17 1 0 -2.174612 5.331739 0.043575 18 1 0 -2.564597 7.635724 -0.919515 19 6 0 -0.532195 4.506625 -2.797988 20 6 0 -0.934019 6.570009 -3.701281 21 8 0 -0.777900 3.322160 -2.651193 22 8 0 -1.319062 5.210557 -3.732518 23 8 0 -1.558307 7.330529 -4.420178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.262449 0.000000 3 C 2.955758 2.726044 0.000000 4 C 1.394817 2.966181 2.195084 0.000000 5 H 1.097472 2.464273 3.640451 2.220252 0.000000 6 H 2.212514 3.628460 2.422135 1.098537 2.657625 7 C 2.770746 1.384010 2.409128 3.096124 3.408619 8 C 3.104661 2.405702 1.387835 2.753939 3.928962 9 H 3.732056 3.827186 1.105315 2.637805 4.457383 10 H 2.694288 1.104902 3.824359 3.742480 2.593084 11 C 3.151801 2.534054 1.497812 2.749403 3.383570 12 H 4.248636 3.255457 2.112864 3.815153 4.459053 13 H 3.319447 3.326584 2.160589 2.743617 3.389965 14 C 2.810022 1.498843 2.528127 3.126700 2.723791 15 H 3.882118 2.123327 3.264090 4.225171 3.730768 16 H 2.781835 2.154803 3.298015 3.272262 2.280264 17 H 3.941195 3.404907 2.173096 3.461304 4.870954 18 H 3.464802 2.169588 3.407936 3.937038 4.110495 19 C 2.334298 3.946087 2.973987 1.497538 3.335675 20 C 1.494911 3.069176 3.893313 2.326107 2.240129 21 O 3.539379 4.997673 3.498512 2.509720 4.520353 22 O 2.361475 3.997266 3.912000 2.357250 3.314854 23 O 2.507669 3.616652 4.958436 3.531889 2.926710 6 7 8 9 10 6 H 0.000000 7 C 3.920483 0.000000 8 C 3.411046 1.421547 0.000000 9 H 2.580816 3.412231 2.155029 0.000000 10 H 4.433543 2.163546 3.416541 4.921279 0.000000 11 C 2.645676 2.908575 2.501201 2.209704 3.518324 12 H 3.652553 3.472336 2.965420 2.560236 4.198955 13 H 2.207331 3.860654 3.400341 2.504930 4.207803 14 C 3.328430 2.502938 2.898387 3.519598 2.204248 15 H 4.397472 2.992175 3.477462 4.206638 2.569680 16 H 3.300160 3.388046 3.837180 4.191958 2.489853 17 H 4.134326 2.190181 1.098598 2.499698 4.331240 18 H 4.867465 1.098543 2.191471 4.322908 2.514778 19 C 2.234300 3.626304 3.122150 3.116017 4.661917 20 C 3.323374 3.140492 3.600380 4.586379 3.248919 21 O 2.921984 4.485384 3.686886 3.259937 5.788757 22 O 3.304145 3.679234 3.648572 4.300539 4.426928 23 O 4.508267 3.714415 4.462963 5.720010 3.440070 11 12 13 14 15 11 C 0.000000 12 H 1.125846 0.000000 13 H 1.123200 1.802265 0.000000 14 C 1.526551 2.166373 2.199615 0.000000 15 H 2.171867 2.252398 2.912736 1.125312 0.000000 16 H 2.180521 2.908207 2.317012 1.121499 1.804792 17 H 3.473493 3.781044 4.318989 3.986470 4.486278 18 H 3.998449 4.485633 4.958718 3.478348 3.816730 19 C 3.997833 4.953723 4.088189 4.442332 5.490955 20 C 4.447311 5.489590 4.731590 4.068143 5.044780 21 O 4.702029 5.523988 4.738128 5.406002 6.411643 22 O 4.838798 5.835756 5.063962 4.875864 5.889970 23 O 5.438195 6.442717 5.792615 4.807662 5.663631 16 17 18 19 20 16 H 0.000000 17 H 4.935406 0.000000 18 H 4.310626 2.527445 0.000000 19 C 4.708280 3.384203 4.177389 0.000000 20 C 4.152598 4.134772 3.395992 2.288002 0.000000 21 O 5.743823 3.640191 4.979742 1.218556 3.416955 22 O 5.090683 3.873698 3.917370 1.409973 1.413274 23 O 4.845882 4.929512 3.655189 3.414504 1.218580 21 22 23 21 O 0.000000 22 O 2.242356 0.000000 23 O 4.450322 2.241517 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 0.350652 -0.709549 -0.942314 2 6 0 -1.440866 -1.374305 0.268982 3 6 0 -1.368628 1.350636 0.297128 4 6 0 0.327770 0.684992 -0.926613 5 1 0 -0.030924 -1.344740 -1.751867 6 1 0 -0.059801 1.312704 -1.740584 7 6 0 -1.060074 -0.746430 1.442120 8 6 0 -1.039694 0.674805 1.463808 9 1 0 -1.239299 2.447542 0.254795 10 1 0 -1.356860 -2.471613 0.170667 11 6 0 -2.403504 0.790689 -0.629658 12 1 0 -3.397724 1.172145 -0.264216 13 1 0 -2.263179 1.205008 -1.664177 14 6 0 -2.443352 -0.735276 -0.643813 15 1 0 -3.461953 -1.078850 -0.311044 16 1 0 -2.298401 -1.111589 -1.690301 17 1 0 -0.664316 1.207978 2.347966 18 1 0 -0.693054 -1.318936 2.304866 19 6 0 1.555600 1.149074 -0.205723 20 6 0 1.581468 -1.138777 -0.210456 21 8 0 2.010269 2.236633 0.103095 22 8 0 2.305883 0.014747 0.166304 23 8 0 2.072509 -2.213229 0.088493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2499579 0.7893385 0.6098390 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.5702918251 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.475713791437E-01 A.U. after 15 cycles Convg = 0.3775D-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 0.003345313 -0.001433542 -0.009023467 2 6 -0.001809461 0.002837195 0.009633456 3 6 -0.005488999 0.003717221 0.011765105 4 6 0.008413257 -0.007655248 -0.011385217 5 1 -0.004536751 0.002004292 0.005975874 6 1 -0.003446085 0.001166596 0.005753933 7 6 0.009477965 -0.009575225 0.005465268 8 6 0.005682890 0.012208248 -0.006502582 9 1 0.000979769 0.001028944 -0.004051960 10 1 0.000412390 -0.003692766 -0.002178235 11 6 -0.006219854 -0.000750467 -0.003928265 12 1 0.000907951 -0.000175562 0.000438106 13 1 -0.001425790 0.002055018 -0.000732289 14 6 -0.003449690 -0.006639978 -0.006733344 15 1 -0.000084522 0.000168484 -0.000389167 16 1 0.000188139 0.000010352 -0.000008203 17 1 -0.000204074 -0.000789796 -0.002790579 18 1 -0.000193660 -0.001625453 -0.002445764 19 6 -0.001999370 0.010066678 0.004483758 20 6 0.001760360 -0.002853511 0.007471705 21 8 0.000096053 -0.000817749 -0.001516611 22 8 -0.001830581 0.001203336 0.001718921 23 8 -0.000575251 -0.000457067 -0.001020441 ------------------------------------------------------------------- Cartesian Forces: Max 0.012208248 RMS 0.004822687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012762766 RMS 0.001934065 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 --- -0.03245 -0.00134 0.00199 0.00437 0.00762 Eigenvalues --- 0.00885 0.00955 0.01029 0.01067 0.01444 Eigenvalues --- 0.01670 0.01954 0.02043 0.02158 0.02345 Eigenvalues --- 0.02505 0.02779 0.02965 0.03047 0.03325 Eigenvalues --- 0.03380 0.03515 0.03671 0.03962 0.04007 Eigenvalues --- 0.04534 0.04713 0.04814 0.05837 0.07695 Eigenvalues --- 0.08006 0.08407 0.10003 0.10604 0.10911 Eigenvalues --- 0.11125 0.12757 0.14742 0.15442 0.22465 Eigenvalues --- 0.28043 0.28475 0.29012 0.30810 0.31919 Eigenvalues --- 0.31956 0.32889 0.34032 0.34247 0.34655 Eigenvalues --- 0.35175 0.35879 0.36099 0.36227 0.36711 Eigenvalues --- 0.37865 0.39603 0.44262 0.46317 0.54785 Eigenvalues --- 0.62736 1.16849 1.177661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R8 D16 D18 D62 1 0.58155 0.51378 -0.12959 0.12931 0.12660 D11 D55 D31 D13 D73 1 0.12544 -0.12345 0.12122 -0.11901 -0.11632 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.38123 0.58155 0.00405 -0.03245 2 R2 0.07194 -0.10322 -0.00169 -0.00134 3 R3 0.01051 -0.00541 -0.00145 0.00199 4 R4 0.00561 0.01128 -0.00290 0.00437 5 R5 0.05282 -0.09305 0.00083 0.00762 6 R6 0.00599 -0.00144 0.00104 0.00885 7 R7 0.01536 -0.01124 0.00033 0.00955 8 R8 -0.47219 0.51378 -0.00036 0.01029 9 R9 0.05399 -0.09918 0.00008 0.01067 10 R10 0.00591 -0.00109 -0.00110 0.01444 11 R11 0.02187 -0.01033 0.00088 0.01670 12 R12 0.01031 -0.00681 0.00169 0.01954 13 R13 0.05344 0.07997 -0.00246 0.02043 14 R14 0.00627 0.01373 0.00019 0.02158 15 R15 -0.03485 0.10392 0.00255 0.02345 16 R16 -0.00212 -0.00076 -0.00262 0.02505 17 R17 -0.00213 -0.00070 -0.00048 0.02779 18 R18 -0.00205 0.00164 -0.00191 0.02965 19 R19 -0.00130 -0.00050 -0.00115 0.03047 20 R20 -0.00179 0.00335 -0.00165 0.03325 21 R21 -0.00248 0.00135 0.00076 0.03380 22 R22 -0.00123 -0.00061 -0.00320 0.03515 23 R23 0.00086 -0.00460 -0.00365 0.03671 24 R24 -0.00525 0.00112 0.00025 0.03962 25 R25 -0.00671 0.00393 -0.00748 0.04007 26 R26 0.00086 -0.00452 0.00538 0.04534 27 A1 0.02207 -0.03091 -0.00146 0.04713 28 A2 0.08363 -0.09345 0.00287 0.04814 29 A3 0.05090 0.00316 0.00200 0.05837 30 A4 -0.04999 0.04491 0.00001 0.07695 31 A5 -0.01157 0.01559 -0.00167 0.08006 32 A6 -0.03091 0.01318 0.00025 0.08407 33 A7 0.04882 -0.04144 0.00020 0.10003 34 A8 0.05272 -0.01926 -0.00002 0.10604 35 A9 0.04597 -0.05581 0.00033 0.10911 36 A10 -0.01898 0.01513 -0.00013 0.11125 37 A11 -0.03956 0.03077 0.00005 0.12757 38 A12 -0.00274 0.00244 0.00020 0.14742 39 A13 0.05980 -0.02714 0.00059 0.15442 40 A14 0.00069 -0.01880 -0.00517 0.22465 41 A15 0.08914 -0.06418 -0.00104 0.28043 42 A16 -0.01813 0.02090 0.00075 0.28475 43 A17 -0.05222 0.03070 0.00168 0.29012 44 A18 0.00189 -0.00179 -0.00009 0.30810 45 A19 0.00801 -0.00452 -0.00014 0.31919 46 A20 -0.05032 0.04473 0.00013 0.31956 47 A21 -0.02456 0.01859 0.00184 0.32889 48 A22 -0.01647 0.01604 0.00031 0.34032 49 A23 0.08426 -0.10399 0.00108 0.34247 50 A24 0.06452 -0.01420 -0.00163 0.34655 51 A25 0.05912 -0.06187 0.00560 0.35175 52 A26 -0.03022 0.01728 0.00083 0.35879 53 A27 0.07514 -0.05223 -0.00002 0.36099 54 A28 -0.01757 0.01690 0.00019 0.36227 55 A29 -0.00690 0.02055 -0.00021 0.36711 56 A30 0.02550 -0.03671 -0.00101 0.37865 57 A31 -0.01562 0.01267 -0.00051 0.39603 58 A32 -0.00797 0.02321 -0.00392 0.44262 59 A33 0.02481 -0.03438 -0.00189 0.46317 60 A34 0.00132 -0.02122 -0.01039 0.54785 61 A35 0.01319 -0.00363 -0.01627 0.62736 62 A36 -0.01508 0.02443 -0.00010 1.16849 63 A37 0.00482 0.00463 -0.00066 1.17766 64 A38 0.00748 -0.01464 0.000001000.00000 65 A39 -0.01001 0.00760 0.000001000.00000 66 A40 -0.11131 0.09988 0.000001000.00000 67 A41 -0.01372 0.00918 0.000001000.00000 68 A42 0.00370 -0.01142 0.000001000.00000 69 A43 0.00078 0.00547 0.000001000.00000 70 A44 0.00504 -0.01062 0.000001000.00000 71 A45 0.00201 0.00587 0.000001000.00000 72 A46 0.00330 0.00038 0.000001000.00000 73 A47 -0.00689 0.00292 0.000001000.00000 74 A48 0.01211 -0.01244 0.000001000.00000 75 A49 -0.00524 0.00951 0.000001000.00000 76 A50 0.01001 -0.01220 0.000001000.00000 77 A51 -0.00611 0.00414 0.000001000.00000 78 A52 -0.00393 0.00801 0.000001000.00000 79 A53 0.00605 -0.00924 0.000001000.00000 80 D1 0.02470 -0.01210 0.000001000.00000 81 D2 0.01781 -0.01138 0.000001000.00000 82 D3 -0.00025 0.00339 0.000001000.00000 83 D4 0.04744 -0.02510 0.000001000.00000 84 D5 0.04055 -0.02437 0.000001000.00000 85 D6 0.02250 -0.00961 0.000001000.00000 86 D7 0.04549 -0.00769 0.000001000.00000 87 D8 0.03860 -0.00696 0.000001000.00000 88 D9 0.02055 0.00781 0.000001000.00000 89 D10 -0.01050 0.00752 0.000001000.00000 90 D11 -0.10260 0.12544 0.000001000.00000 91 D12 0.06040 -0.00306 0.000001000.00000 92 D13 0.09465 -0.11901 0.000001000.00000 93 D14 0.00255 -0.00109 0.000001000.00000 94 D15 0.07516 -0.07974 0.000001000.00000 95 D16 0.16555 -0.12959 0.000001000.00000 96 D17 -0.07380 0.01139 0.000001000.00000 97 D18 -0.16590 0.12931 0.000001000.00000 98 D19 -0.09329 0.05066 0.000001000.00000 99 D20 -0.00290 0.00081 0.000001000.00000 100 D21 -0.04101 0.00752 0.000001000.00000 101 D22 -0.03964 0.00972 0.000001000.00000 102 D23 0.00315 -0.01907 0.000001000.00000 103 D24 0.00452 -0.01687 0.000001000.00000 104 D25 -0.15983 0.11313 0.000001000.00000 105 D26 -0.15846 0.11533 0.000001000.00000 106 D27 -0.07267 0.03627 0.000001000.00000 107 D28 -0.08616 0.02980 0.000001000.00000 108 D29 0.01605 -0.00896 0.000001000.00000 109 D30 0.00256 -0.01543 0.000001000.00000 110 D31 -0.14886 0.12122 0.000001000.00000 111 D32 -0.16234 0.11475 0.000001000.00000 112 D33 0.03419 -0.02881 0.000001000.00000 113 D34 0.03378 -0.01323 0.000001000.00000 114 D35 0.02746 -0.01024 0.000001000.00000 115 D36 0.11244 -0.10597 0.000001000.00000 116 D37 0.11204 -0.09039 0.000001000.00000 117 D38 0.10571 -0.08740 0.000001000.00000 118 D39 -0.04709 0.01996 0.000001000.00000 119 D40 -0.04749 0.03554 0.000001000.00000 120 D41 -0.05382 0.03853 0.000001000.00000 121 D42 0.00375 -0.00270 0.000001000.00000 122 D43 -0.01527 0.00320 0.000001000.00000 123 D44 -0.01385 -0.01189 0.000001000.00000 124 D45 0.00353 0.00556 0.000001000.00000 125 D46 -0.01550 0.01146 0.000001000.00000 126 D47 -0.01407 -0.00364 0.000001000.00000 127 D48 0.02828 -0.01605 0.000001000.00000 128 D49 0.00926 -0.01015 0.000001000.00000 129 D50 0.01068 -0.02524 0.000001000.00000 130 D51 0.01945 -0.03841 0.000001000.00000 131 D52 0.03278 -0.02634 0.000001000.00000 132 D53 -0.01315 -0.00568 0.000001000.00000 133 D54 0.00018 0.00639 0.000001000.00000 134 D55 0.14878 -0.12345 0.000001000.00000 135 D56 0.16211 -0.11138 0.000001000.00000 136 D57 -0.05746 0.04386 0.000001000.00000 137 D58 -0.04450 0.03593 0.000001000.00000 138 D59 -0.05882 0.06179 0.000001000.00000 139 D60 -0.17149 0.10866 0.000001000.00000 140 D61 -0.15853 0.10074 0.000001000.00000 141 D62 -0.17285 0.12660 0.000001000.00000 142 D63 -0.01103 -0.01024 0.000001000.00000 143 D64 0.00194 -0.01816 0.000001000.00000 144 D65 -0.01238 0.00770 0.000001000.00000 145 D66 0.01769 -0.00507 0.000001000.00000 146 D67 -0.04901 0.06031 0.000001000.00000 147 D68 -0.09629 0.04857 0.000001000.00000 148 D69 -0.00512 0.01343 0.000001000.00000 149 D70 0.00152 0.01784 0.000001000.00000 150 D71 0.02802 0.00879 0.000001000.00000 151 D72 0.03466 0.01321 0.000001000.00000 152 D73 0.15383 -0.11632 0.000001000.00000 153 D74 0.16046 -0.11190 0.000001000.00000 154 D75 0.11280 -0.04265 0.000001000.00000 155 D76 0.11944 -0.03823 0.000001000.00000 156 D77 0.01406 -0.00701 0.000001000.00000 157 D78 0.00318 -0.02294 0.000001000.00000 158 D79 0.02553 0.00270 0.000001000.00000 159 D80 0.01464 -0.01323 0.000001000.00000 160 D81 -0.07134 0.06269 0.000001000.00000 161 D82 -0.06057 0.03843 0.000001000.00000 162 D83 -0.05412 0.02774 0.000001000.00000 163 D84 0.04418 -0.01606 0.000001000.00000 164 D85 0.04355 -0.03208 0.000001000.00000 165 D86 0.05160 -0.03444 0.000001000.00000 166 D87 0.04674 0.00532 0.000001000.00000 167 D88 0.04610 -0.01070 0.000001000.00000 168 D89 0.05415 -0.01306 0.000001000.00000 169 D90 0.04207 0.00421 0.000001000.00000 170 D91 0.04144 -0.01180 0.000001000.00000 171 D92 0.04949 -0.01417 0.000001000.00000 172 D93 0.00005 -0.02930 0.000001000.00000 173 D94 0.00534 -0.02578 0.000001000.00000 174 D95 -0.00157 0.02946 0.000001000.00000 175 D96 -0.00274 0.02772 0.000001000.00000 RFO step: Lambda0=4.970165225D-04 Lambda=-6.34842178D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.611 Iteration 1 RMS(Cart)= 0.06280291 RMS(Int)= 0.00166583 Iteration 2 RMS(Cart)= 0.00189182 RMS(Int)= 0.00051418 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00051418 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27541 -0.00347 0.00000 -0.12929 -0.12929 4.14612 R2 2.63582 -0.00254 0.00000 0.00941 0.01093 2.64675 R3 2.07392 -0.00298 0.00000 -0.00647 -0.00647 2.06746 R4 2.82497 -0.00374 0.00000 -0.00903 -0.00907 2.81590 R5 2.61540 -0.00645 0.00000 0.00122 0.00128 2.61668 R6 2.08796 -0.00222 0.00000 -0.00377 -0.00377 2.08419 R7 2.83240 -0.00670 0.00000 -0.01145 -0.01204 2.82036 R8 4.14811 -0.00046 0.00000 -0.08291 -0.08278 4.06533 R9 2.62263 -0.00682 0.00000 0.00055 0.00055 2.62318 R10 2.08874 -0.00190 0.00000 -0.00269 -0.00269 2.08605 R11 2.83046 -0.00505 0.00000 -0.00746 -0.00758 2.82288 R12 2.07593 -0.00211 0.00000 -0.00453 -0.00453 2.07140 R13 5.18469 -0.00203 0.00000 -0.18697 -0.18674 4.99794 R14 2.82994 -0.00462 0.00000 -0.00974 -0.00913 2.82081 R15 2.68633 -0.01276 0.00000 -0.02790 -0.02784 2.65850 R16 2.07595 0.00014 0.00000 0.00249 0.00249 2.07843 R17 2.07605 0.00009 0.00000 0.00238 0.00238 2.07843 R18 2.12754 0.00047 0.00000 -0.00103 -0.00103 2.12651 R19 2.12254 0.00075 0.00000 0.00426 0.00439 2.12694 R20 2.88476 -0.00346 0.00000 -0.00272 -0.00333 2.88144 R21 2.12653 -0.00018 0.00000 0.00139 0.00139 2.12792 R22 2.11933 0.00015 0.00000 0.00062 0.00062 2.11995 R23 2.30274 0.00059 0.00000 0.00220 0.00220 2.30493 R24 2.66446 -0.00251 0.00000 -0.00154 -0.00213 2.66234 R25 2.67070 -0.00336 0.00000 -0.00187 -0.00285 2.66785 R26 2.30278 0.00061 0.00000 0.00249 0.00249 2.30528 A1 1.84912 -0.00047 0.00000 0.02091 0.02067 1.86979 A2 1.52034 -0.00155 0.00000 0.03116 0.03128 1.55162 A3 1.88124 -0.00065 0.00000 -0.09621 -0.09682 1.78442 A4 2.19107 0.00153 0.00000 0.00596 0.00482 2.19589 A5 1.87032 -0.00067 0.00000 -0.00220 -0.00194 1.86838 A6 2.07283 0.00081 0.00000 0.01763 0.01771 2.09054 A7 1.67363 -0.00103 0.00000 0.00120 0.00161 1.67524 A8 1.75581 -0.00192 0.00000 -0.02963 -0.02983 1.72598 A9 1.64917 0.00035 0.00000 0.01550 0.01528 1.66446 A10 2.10024 0.00061 0.00000 -0.00152 -0.00166 2.09858 A11 2.10228 -0.00045 0.00000 -0.01050 -0.01053 2.09175 A12 2.00433 0.00091 0.00000 0.01720 0.01732 2.02166 A13 1.70905 -0.00157 0.00000 0.00140 0.00163 1.71069 A14 1.76110 -0.00156 0.00000 -0.01752 -0.01758 1.74353 A15 1.64651 0.00034 0.00000 -0.01262 -0.01281 1.63370 A16 2.08028 0.00119 0.00000 0.00512 0.00504 2.08532 A17 2.09655 -0.00027 0.00000 0.00246 0.00246 2.09902 A18 2.01323 0.00034 0.00000 0.00522 0.00488 2.01811 A19 1.89878 -0.00126 0.00000 -0.01231 -0.01249 1.88629 A20 2.17577 0.00122 0.00000 0.01092 0.01070 2.18647 A21 1.77416 -0.00001 0.00000 -0.02535 -0.02647 1.74769 A22 1.87738 -0.00049 0.00000 -0.00129 -0.00311 1.87427 A23 1.53794 -0.00104 0.00000 0.04860 0.04843 1.58637 A24 1.84553 -0.00034 0.00000 -0.07982 -0.08043 1.76510 A25 0.87543 -0.00077 0.00000 0.04584 0.04633 0.92176 A26 2.05881 0.00100 0.00000 0.01338 0.01442 2.07323 A27 2.57727 -0.00025 0.00000 -0.00821 -0.01114 2.56613 A28 2.06059 0.00177 0.00000 0.00133 0.00102 2.06160 A29 2.11904 -0.00048 0.00000 -0.00526 -0.00541 2.11363 A30 2.09933 -0.00140 0.00000 0.00063 0.00047 2.09979 A31 2.06081 0.00185 0.00000 0.00198 0.00170 2.06251 A32 2.11906 -0.00073 0.00000 -0.00736 -0.00742 2.11164 A33 2.09716 -0.00117 0.00000 0.00224 0.00219 2.09935 A34 1.85734 0.00037 0.00000 0.01673 0.01701 1.87435 A35 1.92377 0.00073 0.00000 -0.00897 -0.00903 1.91474 A36 1.97956 -0.00108 0.00000 -0.00090 -0.00143 1.97812 A37 1.85908 -0.00059 0.00000 -0.00101 -0.00089 1.85820 A38 1.89510 0.00033 0.00000 0.00746 0.00726 1.90236 A39 1.94277 0.00026 0.00000 -0.01158 -0.01148 1.93129 A40 1.36991 -0.00047 0.00000 0.03271 0.03241 1.40232 A41 1.98568 0.00012 0.00000 -0.00253 -0.00319 1.98249 A42 1.87042 -0.00042 0.00000 -0.00124 -0.00097 1.86945 A43 1.91640 0.00020 0.00000 0.00517 0.00529 1.92169 A44 1.90295 -0.00055 0.00000 0.00082 0.00089 1.90385 A45 1.91845 0.00064 0.00000 -0.00017 0.00013 1.91859 A46 1.86552 -0.00003 0.00000 -0.00211 -0.00221 1.86332 A47 2.35252 0.00021 0.00000 0.00089 0.00039 2.35290 A48 1.89019 0.00167 0.00000 0.00415 0.00513 1.89532 A49 2.04048 -0.00187 0.00000 -0.00505 -0.00556 2.03492 A50 1.89461 0.00162 0.00000 0.00495 0.00494 1.89955 A51 2.35328 0.00032 0.00000 0.00060 0.00060 2.35388 A52 2.03501 -0.00192 0.00000 -0.00545 -0.00547 2.02954 A53 1.88972 -0.00217 0.00000 -0.00195 -0.00269 1.88703 D1 -1.03680 0.00113 0.00000 0.01052 0.01059 -1.02620 D2 3.11006 0.00125 0.00000 0.01891 0.01878 3.12884 D3 1.07989 0.00058 0.00000 0.00264 0.00278 1.08267 D4 3.04346 0.00009 0.00000 -0.00869 -0.00898 3.03448 D5 0.90714 0.00021 0.00000 -0.00030 -0.00080 0.90634 D6 -1.12304 -0.00047 0.00000 -0.01657 -0.01680 -1.13984 D7 0.96079 -0.00016 0.00000 -0.02615 -0.02550 0.93529 D8 -1.17553 -0.00004 0.00000 -0.01776 -0.01732 -1.19285 D9 3.07748 -0.00072 0.00000 -0.03403 -0.03332 3.04416 D10 0.03052 0.00001 0.00000 -0.00818 -0.00857 0.02194 D11 -1.73460 0.00175 0.00000 -0.06754 -0.06792 -1.80252 D12 2.02191 -0.00127 0.00000 -0.10823 -0.10866 1.91324 D13 1.74142 -0.00176 0.00000 0.05024 0.05032 1.79174 D14 -0.02370 -0.00002 0.00000 -0.00912 -0.00902 -0.03272 D15 0.83594 -0.00138 0.00000 0.02638 0.02618 0.86212 D16 -2.55038 -0.00303 0.00000 -0.04981 -0.04977 -2.60014 D17 -1.97456 0.00128 0.00000 0.09286 0.09302 -1.88154 D18 2.54351 0.00302 0.00000 0.03350 0.03368 2.57719 D19 -2.88004 0.00166 0.00000 0.06900 0.06888 -2.81116 D20 0.01683 0.00001 0.00000 -0.00719 -0.00707 0.00976 D21 -2.03701 0.00081 0.00000 0.05776 0.05599 -1.98102 D22 1.13229 0.00025 0.00000 0.05335 0.05190 1.18419 D23 -0.05354 -0.00037 0.00000 0.03487 0.03506 -0.01848 D24 3.11576 -0.00093 0.00000 0.03046 0.03098 -3.13645 D25 2.55943 0.00275 0.00000 0.07016 0.07023 2.62966 D26 -0.55446 0.00219 0.00000 0.06575 0.06614 -0.48831 D27 1.16657 0.00111 0.00000 -0.00148 -0.00138 1.16519 D28 -1.87655 0.00231 0.00000 0.03677 0.03670 -1.83985 D29 3.01560 -0.00167 0.00000 -0.03642 -0.03623 2.97937 D30 -0.02752 -0.00046 0.00000 0.00183 0.00185 -0.02567 D31 -0.55680 0.00142 0.00000 -0.01840 -0.01819 -0.57499 D32 2.68327 0.00262 0.00000 0.01986 0.01989 2.70315 D33 -1.18777 -0.00158 0.00000 0.04688 0.04663 -1.14114 D34 2.99061 -0.00067 0.00000 0.04829 0.04815 3.03876 D35 0.97049 -0.00051 0.00000 0.04879 0.04856 1.01905 D36 0.54941 -0.00266 0.00000 0.05586 0.05578 0.60519 D37 -1.55539 -0.00175 0.00000 0.05727 0.05729 -1.49809 D38 2.70768 -0.00159 0.00000 0.05777 0.05770 2.76538 D39 -3.00061 0.00022 0.00000 0.06900 0.06897 -2.93165 D40 1.17777 0.00113 0.00000 0.07040 0.07048 1.24825 D41 -0.84235 0.00129 0.00000 0.07091 0.07089 -0.77146 D42 0.97563 -0.00108 0.00000 0.00346 0.00382 0.97946 D43 -3.10581 -0.00044 0.00000 0.03198 0.03229 -3.07352 D44 -1.03648 0.00025 0.00000 0.05143 0.05035 -0.98613 D45 3.10301 -0.00075 0.00000 0.00434 0.00472 3.10773 D46 -0.97844 -0.00011 0.00000 0.03286 0.03319 -0.94524 D47 1.09090 0.00058 0.00000 0.05231 0.05125 1.14215 D48 -1.14051 -0.00060 0.00000 0.00333 0.00367 -1.13684 D49 1.06123 0.00003 0.00000 0.03185 0.03214 1.09337 D50 3.13057 0.00073 0.00000 0.05130 0.05019 -3.10243 D51 -1.13934 -0.00128 0.00000 0.01137 0.01124 -1.12810 D52 1.88339 -0.00191 0.00000 -0.01864 -0.01861 1.86478 D53 -3.01116 0.00118 0.00000 0.02969 0.02953 -2.98163 D54 0.01156 0.00055 0.00000 -0.00032 -0.00032 0.01124 D55 0.60130 -0.00191 0.00000 -0.00208 -0.00231 0.59900 D56 -2.65915 -0.00254 0.00000 -0.03209 -0.03216 -2.69131 D57 -2.98508 0.00029 0.00000 0.05648 0.05657 -2.92851 D58 -0.97597 0.00016 0.00000 0.05994 0.06021 -0.91575 D59 1.21562 0.00026 0.00000 0.03670 0.03695 1.25257 D60 1.52206 0.00198 0.00000 0.06202 0.06198 1.58404 D61 -2.75201 0.00185 0.00000 0.06548 0.06562 -2.68639 D62 -0.56042 0.00195 0.00000 0.04225 0.04236 -0.51806 D63 -1.16589 -0.00123 0.00000 0.03140 0.03124 -1.13465 D64 0.84323 -0.00135 0.00000 0.03486 0.03488 0.87811 D65 3.03482 -0.00125 0.00000 0.01163 0.01161 3.04644 D66 1.23517 -0.00068 0.00000 0.02685 0.02731 1.26248 D67 -2.85327 0.00124 0.00000 0.04798 0.04784 -2.80543 D68 -1.45984 0.00237 0.00000 0.16693 0.16634 -1.29350 D69 -3.11872 0.00118 0.00000 -0.03070 -0.03121 3.13325 D70 0.02524 0.00032 0.00000 -0.02281 -0.02321 0.00202 D71 -1.09201 -0.00066 0.00000 -0.08462 -0.08323 -1.17524 D72 2.05195 -0.00152 0.00000 -0.07674 -0.07523 1.97671 D73 0.58999 -0.00174 0.00000 -0.06768 -0.06787 0.52213 D74 -2.54923 -0.00260 0.00000 -0.05980 -0.05987 -2.60910 D75 -0.43682 -0.00189 0.00000 -0.17791 -0.17819 -0.61501 D76 2.70714 -0.00276 0.00000 -0.17003 -0.17019 2.53695 D77 -0.02914 0.00056 0.00000 -0.00899 -0.00904 -0.03818 D78 -3.05342 0.00115 0.00000 0.02132 0.02127 -3.03214 D79 3.01514 -0.00058 0.00000 -0.04714 -0.04715 2.96799 D80 -0.00914 0.00001 0.00000 -0.01684 -0.01684 -0.02597 D81 0.74004 0.00022 0.00000 -0.02756 -0.02848 0.71156 D82 2.74805 0.00070 0.00000 -0.01290 -0.01347 2.73458 D83 -1.47227 0.00089 0.00000 -0.01084 -0.01151 -1.48378 D84 -0.00102 0.00058 0.00000 -0.06407 -0.06411 -0.06514 D85 2.08541 -0.00026 0.00000 -0.06672 -0.06677 2.01864 D86 -2.15817 -0.00026 0.00000 -0.06888 -0.06884 -2.22701 D87 -2.06175 0.00055 0.00000 -0.08943 -0.08953 -2.15128 D88 0.02468 -0.00029 0.00000 -0.09208 -0.09219 -0.06751 D89 2.06429 -0.00029 0.00000 -0.09425 -0.09426 1.97003 D90 2.18038 0.00092 0.00000 -0.08608 -0.08622 2.09416 D91 -2.01637 0.00008 0.00000 -0.08873 -0.08888 -2.10525 D92 0.02323 0.00008 0.00000 -0.09089 -0.09094 -0.06771 D93 -0.05895 -0.00047 0.00000 0.04487 0.04530 -0.01365 D94 3.08452 -0.00116 0.00000 0.05113 0.05164 3.13616 D95 0.06950 0.00049 0.00000 -0.04935 -0.04976 0.01974 D96 -3.09406 0.00096 0.00000 -0.04578 -0.04645 -3.14052 Item Value Threshold Converged? Maximum Force 0.012763 0.000450 NO RMS Force 0.001934 0.000300 NO Maximum Displacement 0.328834 0.001800 NO RMS Displacement 0.063281 0.001200 NO Predicted change in Energy=-3.654948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271721 6.723196 -2.734627 2 6 0 -0.425949 8.021573 -1.109438 3 6 0 -0.008341 5.538578 -0.093081 4 6 0 0.501507 5.457135 -2.181485 5 1 0 1.038208 7.467050 -2.971536 6 1 0 1.486604 5.040121 -1.942308 7 6 0 -1.532704 7.257690 -0.779388 8 6 0 -1.317063 5.980474 -0.230436 9 1 0 0.183774 4.489088 0.190191 10 1 0 -0.547283 8.957927 -1.679458 11 6 0 1.082626 6.505732 0.232269 12 1 0 1.171907 6.547462 1.353248 13 1 0 2.065029 6.112899 -0.151625 14 6 0 0.821511 7.911478 -0.297528 15 1 0 0.714263 8.618646 0.572183 16 1 0 1.702869 8.264757 -0.894941 17 1 0 -2.165109 5.303477 -0.051045 18 1 0 -2.547663 7.578963 -1.055676 19 6 0 -0.558624 4.544008 -2.701581 20 6 0 -0.941432 6.611488 -3.592656 21 8 0 -0.823731 3.362606 -2.554214 22 8 0 -1.402630 5.277619 -3.558507 23 8 0 -1.572012 7.383255 -4.296147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.194030 0.000000 3 C 2.908526 2.715261 0.000000 4 C 1.400599 2.930154 2.151281 0.000000 5 H 1.094051 2.432830 3.619361 2.225306 0.000000 6 H 2.221812 3.638762 2.429601 1.096140 2.674014 7 C 2.713778 1.384687 2.397925 3.057104 3.385105 8 C 3.057261 2.394330 1.388126 2.718027 3.907792 9 H 3.681512 3.813036 1.103893 2.581262 4.426605 10 H 2.603492 1.102907 3.807755 3.688839 2.531000 11 C 3.083396 2.524628 1.493803 2.695081 3.345216 12 H 4.189504 3.284961 2.121957 3.759333 4.423491 13 H 3.203173 3.281069 2.152240 2.644798 3.292414 14 C 2.766539 1.492472 2.522124 3.110546 2.719337 15 H 3.837130 2.117647 3.232886 4.197988 3.740195 16 H 2.794466 2.153372 3.317118 3.313790 2.321715 17 H 3.892987 3.396015 2.169951 3.416610 4.844744 18 H 3.391185 2.168055 3.396751 3.881628 4.067126 19 C 2.332257 3.827007 2.845392 1.492709 3.341694 20 C 1.490111 2.901798 3.777409 2.325082 2.244270 21 O 3.539227 4.894036 3.384803 2.506439 4.526305 22 O 2.360492 3.805408 3.744506 2.356726 3.331041 23 O 2.504671 3.446161 4.849090 3.532877 2.928287 6 7 8 9 10 6 H 0.000000 7 C 3.922527 0.000000 8 C 3.416917 1.406815 0.000000 9 H 2.559015 3.398755 2.157237 0.000000 10 H 4.422102 2.161478 3.399625 4.899036 0.000000 11 C 2.653300 2.903246 2.499700 2.208293 3.510635 12 H 3.637554 3.516743 3.004082 2.562423 4.238309 13 H 2.166096 3.827312 3.385601 2.508529 4.153629 14 C 3.375254 2.490372 2.882148 3.515300 2.208706 15 H 4.441285 2.954286 3.424972 4.180979 2.603171 16 H 3.397355 3.390645 3.844412 4.211987 2.481760 17 H 4.120830 2.179304 1.099858 2.497734 4.315564 18 H 4.848416 1.099860 2.179578 4.308161 2.508419 19 C 2.237316 3.465217 2.957232 2.986053 4.530733 20 C 3.329895 2.946465 3.441482 4.481138 3.053106 21 O 2.919956 4.338701 3.535046 3.133015 5.670030 22 O 3.319063 3.414835 3.402555 4.146226 4.219847 23 O 4.515083 3.519220 4.308457 5.620162 3.221292 11 12 13 14 15 11 C 0.000000 12 H 1.125303 0.000000 13 H 1.125526 1.803096 0.000000 14 C 1.524791 2.169880 2.191464 0.000000 15 H 2.171552 2.260376 2.937215 1.126049 0.000000 16 H 2.179328 2.878433 2.305248 1.121829 1.804171 17 H 3.474689 3.828213 4.308056 3.972697 4.435036 18 H 3.998702 4.549957 4.923777 3.469392 3.790914 19 C 3.892241 4.842541 3.980861 4.361662 5.379633 20 C 4.328746 5.378872 4.596530 3.956742 4.910794 21 O 4.612801 5.421637 4.656338 5.337761 6.306009 22 O 4.696248 5.689120 4.932464 4.745314 5.718942 23 O 5.322002 6.335875 5.658528 4.690088 5.518504 16 17 18 19 20 16 H 0.000000 17 H 4.943945 0.000000 18 H 4.308500 2.516638 0.000000 19 C 4.714050 3.191070 3.984499 0.000000 20 C 4.123505 3.968788 3.154719 2.283644 0.000000 21 O 5.759165 3.439786 4.795333 1.219718 3.412836 22 O 5.065738 3.589474 3.587679 1.408849 1.411764 23 O 4.803134 4.764256 3.389815 3.410414 1.219901 21 22 23 21 O 0.000000 22 O 2.238527 0.000000 23 O 4.445209 2.237523 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 0.290804 -0.699087 -1.007504 2 6 0 -1.361059 -1.359675 0.276529 3 6 0 -1.291415 1.354472 0.311209 4 6 0 0.291307 0.701418 -0.991297 5 1 0 -0.106995 -1.329936 -1.807962 6 1 0 -0.083097 1.343947 -1.796591 7 6 0 -0.909432 -0.733822 1.426181 8 6 0 -0.895588 0.672655 1.453724 9 1 0 -1.146295 2.447236 0.253024 10 1 0 -1.245513 -2.449826 0.155603 11 6 0 -2.367703 0.798160 -0.562616 12 1 0 -3.347040 1.213936 -0.196097 13 1 0 -2.234932 1.174976 -1.614848 14 6 0 -2.436061 -0.724950 -0.541376 15 1 0 -3.421112 -1.043102 -0.098160 16 1 0 -2.409191 -1.123539 -1.589663 17 1 0 -0.449359 1.206353 2.305623 18 1 0 -0.452541 -1.309538 2.244407 19 6 0 1.494830 1.138217 -0.223886 20 6 0 1.486609 -1.145365 -0.238534 21 8 0 1.973642 2.217189 0.083146 22 8 0 2.195111 -0.007098 0.203565 23 8 0 1.966538 -2.227922 0.054549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2551157 0.8416654 0.6411013 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1571352897 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504616096201E-01 A.U. after 15 cycles Convg = 0.4456D-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 -0.000218342 0.005362380 -0.004074003 2 6 0.004654481 0.003777511 -0.000491134 3 6 0.004182048 -0.000685773 0.004110232 4 6 0.004032644 -0.009660972 -0.001535200 5 1 -0.001270609 0.001275513 0.002555782 6 1 -0.001440986 0.000824726 0.003081325 7 6 -0.002505239 -0.009138775 0.005388161 8 6 -0.003935333 0.008016386 -0.003650678 9 1 0.000570335 0.000163808 -0.001898249 10 1 0.000238996 -0.000991868 -0.000896177 11 6 -0.001015030 -0.000123978 -0.001259904 12 1 0.000249631 0.000117086 0.000218611 13 1 -0.001477508 0.002010319 0.000811040 14 6 0.000380215 -0.002839275 -0.002016607 15 1 0.000328268 0.000080179 -0.000139288 16 1 -0.000022000 -0.000132083 -0.000123557 17 1 -0.000183990 -0.000357308 -0.001310484 18 1 -0.000240570 -0.000638033 -0.000745181 19 6 -0.000731375 0.004354001 0.000634780 20 6 0.000093660 -0.001844668 0.001534809 21 8 -0.000214329 -0.000302016 -0.000499083 22 8 -0.001130673 0.000926673 0.000406932 23 8 -0.000344296 -0.000193834 -0.000102126 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660972 RMS 0.002749452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007125387 RMS 0.000977110 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 --- -0.03410 0.00085 0.00340 0.00547 0.00760 Eigenvalues --- 0.00910 0.00956 0.01041 0.01075 0.01459 Eigenvalues --- 0.01670 0.01975 0.02040 0.02163 0.02347 Eigenvalues --- 0.02496 0.02783 0.02962 0.03053 0.03335 Eigenvalues --- 0.03382 0.03510 0.03667 0.03961 0.03989 Eigenvalues --- 0.04531 0.04713 0.04821 0.05839 0.07695 Eigenvalues --- 0.08023 0.08408 0.10029 0.10582 0.10877 Eigenvalues --- 0.11143 0.12770 0.14771 0.15449 0.22495 Eigenvalues --- 0.28118 0.28502 0.29039 0.30836 0.31920 Eigenvalues --- 0.31995 0.32912 0.34041 0.34263 0.34681 Eigenvalues --- 0.35177 0.35893 0.36110 0.36242 0.36724 Eigenvalues --- 0.37904 0.39738 0.44298 0.46400 0.54836 Eigenvalues --- 0.62897 1.16853 1.177671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R8 D11 D13 D31 1 0.58890 0.51457 0.13715 -0.12516 0.12393 D55 D18 D16 D36 D62 1 -0.12248 0.12152 -0.11900 -0.11894 0.11519 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.35944 0.58890 -0.00197 -0.03410 2 R2 0.06444 -0.10462 -0.00014 0.00085 3 R3 0.01045 -0.00512 0.00097 0.00340 4 R4 0.00535 0.01205 -0.00131 0.00547 5 R5 0.04973 -0.09588 0.00076 0.00760 6 R6 0.00598 -0.00127 0.00028 0.00910 7 R7 0.01587 -0.01070 0.00034 0.00956 8 R8 -0.46511 0.51457 0.00009 0.01041 9 R9 0.05078 -0.10096 0.00044 0.01075 10 R10 0.00583 -0.00102 -0.00008 0.01459 11 R11 0.02139 -0.00945 0.00052 0.01670 12 R12 0.01014 -0.00608 0.00008 0.01975 13 R13 0.07598 0.11180 -0.00149 0.02040 14 R14 0.00539 0.01420 0.00064 0.02163 15 R15 -0.03192 0.10763 0.00127 0.02347 16 R16 -0.00219 -0.00087 -0.00174 0.02496 17 R17 -0.00219 -0.00084 -0.00002 0.02783 18 R18 -0.00175 0.00198 -0.00143 0.02962 19 R19 -0.00058 0.00072 -0.00041 0.03053 20 R20 -0.00013 0.00325 -0.00034 0.03335 21 R21 -0.00243 0.00117 0.00072 0.03382 22 R22 -0.00125 -0.00047 -0.00186 0.03510 23 R23 0.00068 -0.00475 -0.00188 0.03667 24 R24 -0.00280 -0.00048 -0.00070 0.03961 25 R25 -0.00346 0.00277 -0.00370 0.03989 26 R26 0.00067 -0.00470 0.00250 0.04531 27 A1 0.02026 -0.03404 -0.00085 0.04713 28 A2 0.07675 -0.09862 0.00132 0.04821 29 A3 0.06133 0.02109 0.00094 0.05839 30 A4 -0.04899 0.04516 0.00004 0.07695 31 A5 -0.01042 0.01488 -0.00069 0.08023 32 A6 -0.02640 0.00404 0.00001 0.08408 33 A7 0.04773 -0.04363 -0.00043 0.10029 34 A8 0.05424 -0.01364 -0.00086 0.10582 35 A9 0.04096 -0.05742 0.00007 0.10877 36 A10 -0.01696 0.01431 -0.00037 0.11143 37 A11 -0.03747 0.03309 0.00067 0.12770 38 A12 -0.00282 -0.00148 0.00027 0.14771 39 A13 0.06062 -0.02930 -0.00057 0.15449 40 A14 -0.00293 -0.01619 -0.00508 0.22495 41 A15 0.08908 -0.05911 -0.00207 0.28118 42 A16 -0.01680 0.01995 0.00079 0.28502 43 A17 -0.04926 0.02769 -0.00006 0.29039 44 A18 0.00345 -0.00348 -0.00045 0.30836 45 A19 0.01038 -0.00250 -0.00008 0.31920 46 A20 -0.04874 0.04148 -0.00135 0.31995 47 A21 -0.02083 0.02440 0.00056 0.32912 48 A22 -0.01246 0.01620 -0.00016 0.34041 49 A23 0.07471 -0.10944 0.00026 0.34263 50 A24 0.07352 0.00001 -0.00293 0.34681 51 A25 0.04762 -0.06608 0.00264 0.35177 52 A26 -0.02975 0.01048 0.00156 0.35893 53 A27 0.08428 -0.05571 -0.00011 0.36110 54 A28 -0.01791 0.01771 0.00039 0.36242 55 A29 -0.00548 0.02104 0.00071 0.36724 56 A30 0.02477 -0.03693 -0.00343 0.37904 57 A31 -0.01648 0.01352 -0.00624 0.39738 58 A32 -0.00627 0.02381 0.00057 0.44298 59 A33 0.02411 -0.03475 0.00345 0.46400 60 A34 -0.00151 -0.02387 -0.00096 0.54836 61 A35 0.01238 0.00143 -0.00059 0.62897 62 A36 -0.01350 0.02301 0.00014 1.16853 63 A37 0.00520 0.00324 -0.00008 1.17767 64 A38 0.00643 -0.01537 0.000001000.00000 65 A39 -0.00768 0.00916 0.000001000.00000 66 A40 -0.11824 0.09134 0.000001000.00000 67 A41 -0.01543 0.01248 0.000001000.00000 68 A42 0.00443 -0.01214 0.000001000.00000 69 A43 0.00103 0.00401 0.000001000.00000 70 A44 0.00495 -0.01116 0.000001000.00000 71 A45 0.00333 0.00454 0.000001000.00000 72 A46 0.00286 0.00095 0.000001000.00000 73 A47 -0.00515 0.00247 0.000001000.00000 74 A48 0.00835 -0.01143 0.000001000.00000 75 A49 -0.00323 0.00895 0.000001000.00000 76 A50 0.00738 -0.01085 0.000001000.00000 77 A51 -0.00488 0.00362 0.000001000.00000 78 A52 -0.00256 0.00722 0.000001000.00000 79 A53 0.00708 -0.00960 0.000001000.00000 80 D1 0.02386 -0.01510 0.000001000.00000 81 D2 0.01753 -0.01601 0.000001000.00000 82 D3 0.00114 0.00093 0.000001000.00000 83 D4 0.04325 -0.01933 0.000001000.00000 84 D5 0.03691 -0.02024 0.000001000.00000 85 D6 0.02053 -0.00330 0.000001000.00000 86 D7 0.04558 -0.00202 0.000001000.00000 87 D8 0.03924 -0.00293 0.000001000.00000 88 D9 0.02285 0.01401 0.000001000.00000 89 D10 -0.01007 0.01104 0.000001000.00000 90 D11 -0.09259 0.13715 0.000001000.00000 91 D12 0.07268 0.01721 0.000001000.00000 92 D13 0.08459 -0.12516 0.000001000.00000 93 D14 0.00207 0.00094 0.000001000.00000 94 D15 0.06316 -0.07843 0.000001000.00000 95 D16 0.16734 -0.11900 0.000001000.00000 96 D17 -0.08370 -0.00458 0.000001000.00000 97 D18 -0.16622 0.12152 0.000001000.00000 98 D19 -0.10513 0.04215 0.000001000.00000 99 D20 -0.00095 0.00159 0.000001000.00000 100 D21 -0.04603 -0.00282 0.000001000.00000 101 D22 -0.04285 -0.00165 0.000001000.00000 102 D23 -0.00153 -0.02623 0.000001000.00000 103 D24 0.00164 -0.02506 0.000001000.00000 104 D25 -0.16630 0.10031 0.000001000.00000 105 D26 -0.16313 0.10149 0.000001000.00000 106 D27 -0.07542 0.03727 0.000001000.00000 107 D28 -0.08886 0.02502 0.000001000.00000 108 D29 0.01448 -0.00261 0.000001000.00000 109 D30 0.00103 -0.01487 0.000001000.00000 110 D31 -0.14436 0.12393 0.000001000.00000 111 D32 -0.15781 0.11167 0.000001000.00000 112 D33 0.02997 -0.04001 0.000001000.00000 113 D34 0.03021 -0.02535 0.000001000.00000 114 D35 0.02383 -0.02182 0.000001000.00000 115 D36 0.10296 -0.11894 0.000001000.00000 116 D37 0.10320 -0.10428 0.000001000.00000 117 D38 0.09683 -0.10075 0.000001000.00000 118 D39 -0.05191 0.00539 0.000001000.00000 119 D40 -0.05167 0.02004 0.000001000.00000 120 D41 -0.05805 0.02357 0.000001000.00000 121 D42 0.00318 -0.00430 0.000001000.00000 122 D43 -0.01520 -0.00642 0.000001000.00000 123 D44 -0.01866 -0.02139 0.000001000.00000 124 D45 0.00250 0.00363 0.000001000.00000 125 D46 -0.01588 0.00151 0.000001000.00000 126 D47 -0.01934 -0.01345 0.000001000.00000 127 D48 0.02582 -0.01595 0.000001000.00000 128 D49 0.00744 -0.01807 0.000001000.00000 129 D50 0.00399 -0.03304 0.000001000.00000 130 D51 0.01728 -0.04119 0.000001000.00000 131 D52 0.02974 -0.02452 0.000001000.00000 132 D53 -0.01217 -0.00968 0.000001000.00000 133 D54 0.00029 0.00699 0.000001000.00000 134 D55 0.14811 -0.12248 0.000001000.00000 135 D56 0.16057 -0.10581 0.000001000.00000 136 D57 -0.06163 0.02858 0.000001000.00000 137 D58 -0.04993 0.02015 0.000001000.00000 138 D59 -0.06032 0.04996 0.000001000.00000 139 D60 -0.17786 0.09381 0.000001000.00000 140 D61 -0.16616 0.08538 0.000001000.00000 141 D62 -0.17655 0.11519 0.000001000.00000 142 D63 -0.01923 -0.02012 0.000001000.00000 143 D64 -0.00753 -0.02855 0.000001000.00000 144 D65 -0.01792 0.00126 0.000001000.00000 145 D66 0.01508 -0.01144 0.000001000.00000 146 D67 -0.04792 0.04561 0.000001000.00000 147 D68 -0.10420 0.00924 0.000001000.00000 148 D69 -0.00163 0.02160 0.000001000.00000 149 D70 0.00305 0.02361 0.000001000.00000 150 D71 0.03672 0.02448 0.000001000.00000 151 D72 0.04140 0.02648 0.000001000.00000 152 D73 0.15887 -0.10099 0.000001000.00000 153 D74 0.16355 -0.09898 0.000001000.00000 154 D75 0.12331 -0.00053 0.000001000.00000 155 D76 0.12798 0.00148 0.000001000.00000 156 D77 0.01541 -0.00447 0.000001000.00000 157 D78 0.00570 -0.02616 0.000001000.00000 158 D79 0.02632 0.01236 0.000001000.00000 159 D80 0.01661 -0.00933 0.000001000.00000 160 D81 -0.06618 0.06632 0.000001000.00000 161 D82 -0.05891 0.04074 0.000001000.00000 162 D83 -0.05230 0.02919 0.000001000.00000 163 D84 0.05232 -0.00005 0.000001000.00000 164 D85 0.05145 -0.01516 0.000001000.00000 165 D86 0.05967 -0.01790 0.000001000.00000 166 D87 0.05842 0.02600 0.000001000.00000 167 D88 0.05755 0.01088 0.000001000.00000 168 D89 0.06577 0.00814 0.000001000.00000 169 D90 0.05270 0.02594 0.000001000.00000 170 D91 0.05184 0.01083 0.000001000.00000 171 D92 0.06005 0.00809 0.000001000.00000 172 D93 -0.00407 -0.03994 0.000001000.00000 173 D94 -0.00033 -0.03834 0.000001000.00000 174 D95 0.00366 0.04080 0.000001000.00000 175 D96 0.00108 0.03987 0.000001000.00000 RFO step: Lambda0=1.131974570D-04 Lambda=-1.99060309D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02748053 RMS(Int)= 0.00040916 Iteration 2 RMS(Cart)= 0.00041244 RMS(Int)= 0.00019694 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00019694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14612 -0.00266 0.00000 -0.04228 -0.04231 4.10381 R2 2.64675 0.00388 0.00000 0.01286 0.01317 2.65992 R3 2.06746 -0.00058 0.00000 -0.00305 -0.00305 2.06440 R4 2.81590 -0.00031 0.00000 -0.00210 -0.00211 2.81379 R5 2.61668 0.00509 0.00000 0.01609 0.01605 2.63273 R6 2.08419 -0.00041 0.00000 -0.00153 -0.00153 2.08266 R7 2.82036 -0.00059 0.00000 -0.00312 -0.00315 2.81722 R8 4.06533 -0.00083 0.00000 0.02415 0.02417 4.08950 R9 2.62318 0.00371 0.00000 0.00975 0.00981 2.63299 R10 2.08605 -0.00054 0.00000 -0.00311 -0.00311 2.08294 R11 2.82288 -0.00068 0.00000 -0.00545 -0.00546 2.81742 R12 2.07140 -0.00094 0.00000 -0.00654 -0.00654 2.06486 R13 4.99794 -0.00045 0.00000 0.07010 0.07014 5.06808 R14 2.82081 -0.00117 0.00000 -0.00733 -0.00717 2.81364 R15 2.65850 -0.00713 0.00000 -0.01873 -0.01870 2.63980 R16 2.07843 0.00022 0.00000 0.00128 0.00128 2.07971 R17 2.07843 0.00015 0.00000 0.00129 0.00129 2.07972 R18 2.12651 0.00024 0.00000 0.00105 0.00105 2.12756 R19 2.12694 -0.00127 0.00000 -0.00126 -0.00132 2.12562 R20 2.88144 -0.00087 0.00000 -0.00370 -0.00379 2.87764 R21 2.12792 -0.00009 0.00000 0.00059 0.00059 2.12852 R22 2.11995 0.00001 0.00000 0.00085 0.00085 2.12080 R23 2.30493 0.00028 0.00000 0.00143 0.00143 2.30636 R24 2.66234 0.00002 0.00000 0.00093 0.00077 2.66311 R25 2.66785 -0.00116 0.00000 -0.00465 -0.00491 2.66294 R26 2.30528 0.00011 0.00000 0.00123 0.00123 2.30651 A1 1.86979 -0.00040 0.00000 0.00814 0.00794 1.87774 A2 1.55162 -0.00083 0.00000 -0.01759 -0.01739 1.53423 A3 1.78442 0.00043 0.00000 -0.03203 -0.03193 1.75249 A4 2.19589 0.00066 0.00000 0.00925 0.00902 2.20491 A5 1.86838 -0.00068 0.00000 -0.00181 -0.00176 1.86662 A6 2.09054 0.00055 0.00000 0.01472 0.01396 2.10450 A7 1.67524 0.00010 0.00000 0.00860 0.00860 1.68385 A8 1.72598 -0.00095 0.00000 -0.01689 -0.01678 1.70919 A9 1.66446 0.00003 0.00000 -0.00964 -0.00971 1.65475 A10 2.09858 0.00023 0.00000 -0.00298 -0.00296 2.09562 A11 2.09175 -0.00051 0.00000 0.00230 0.00227 2.09402 A12 2.02166 0.00060 0.00000 0.00765 0.00749 2.02914 A13 1.71069 -0.00045 0.00000 -0.02125 -0.02127 1.68942 A14 1.74353 -0.00067 0.00000 -0.03003 -0.02998 1.71355 A15 1.63370 0.00011 0.00000 0.01011 0.01007 1.64377 A16 2.08532 0.00019 0.00000 0.00577 0.00500 2.09032 A17 2.09902 -0.00007 0.00000 0.00162 0.00146 2.10047 A18 2.01811 0.00031 0.00000 0.01027 0.01025 2.02836 A19 1.88629 -0.00052 0.00000 -0.00960 -0.00976 1.87653 A20 2.18647 0.00060 0.00000 0.01518 0.01412 2.20059 A21 1.74769 -0.00033 0.00000 -0.01794 -0.01807 1.72962 A22 1.87427 -0.00095 0.00000 -0.00436 -0.00479 1.86949 A23 1.58637 -0.00089 0.00000 -0.03924 -0.03877 1.54760 A24 1.76510 0.00064 0.00000 -0.01121 -0.01108 1.75402 A25 0.92176 -0.00042 0.00000 -0.01148 -0.01100 0.91076 A26 2.07323 0.00092 0.00000 0.02586 0.02509 2.09833 A27 2.56613 0.00093 0.00000 -0.00197 -0.00302 2.56310 A28 2.06160 0.00015 0.00000 0.00211 0.00185 2.06345 A29 2.11363 0.00018 0.00000 -0.00648 -0.00655 2.10708 A30 2.09979 -0.00039 0.00000 0.00069 0.00061 2.10040 A31 2.06251 0.00080 0.00000 0.00121 0.00114 2.06365 A32 2.11164 -0.00019 0.00000 -0.00485 -0.00489 2.10675 A33 2.09935 -0.00063 0.00000 0.00125 0.00121 2.10056 A34 1.87435 0.00023 0.00000 0.00470 0.00475 1.87911 A35 1.91474 0.00018 0.00000 0.00154 0.00157 1.91631 A36 1.97812 -0.00017 0.00000 0.00373 0.00355 1.98167 A37 1.85820 -0.00032 0.00000 -0.00210 -0.00211 1.85608 A38 1.90236 0.00008 0.00000 0.00363 0.00364 1.90600 A39 1.93129 -0.00001 0.00000 -0.01133 -0.01128 1.92001 A40 1.40232 -0.00006 0.00000 -0.01166 -0.01173 1.39059 A41 1.98249 0.00041 0.00000 0.00014 -0.00002 1.98247 A42 1.86945 -0.00016 0.00000 0.00330 0.00334 1.87279 A43 1.92169 -0.00003 0.00000 0.00063 0.00068 1.92237 A44 1.90385 -0.00049 0.00000 -0.00010 -0.00002 1.90383 A45 1.91859 0.00021 0.00000 0.00055 0.00057 1.91915 A46 1.86332 0.00002 0.00000 -0.00482 -0.00484 1.85847 A47 2.35290 0.00005 0.00000 0.00071 0.00057 2.35347 A48 1.89532 0.00093 0.00000 0.00560 0.00587 1.90120 A49 2.03492 -0.00097 0.00000 -0.00627 -0.00641 2.02851 A50 1.89955 0.00071 0.00000 0.00338 0.00339 1.90294 A51 2.35388 0.00009 0.00000 -0.00135 -0.00139 2.35249 A52 2.02954 -0.00079 0.00000 -0.00178 -0.00182 2.02772 A53 1.88703 -0.00001 0.00000 -0.00235 -0.00251 1.88452 D1 -1.02620 0.00041 0.00000 0.02192 0.02191 -1.00430 D2 3.12884 0.00036 0.00000 0.02660 0.02658 -3.12776 D3 1.08267 -0.00009 0.00000 0.02403 0.02392 1.10659 D4 3.03448 0.00010 0.00000 0.01689 0.01713 3.05161 D5 0.90634 0.00005 0.00000 0.02156 0.02181 0.92815 D6 -1.13984 -0.00040 0.00000 0.01900 0.01915 -1.12069 D7 0.93529 -0.00031 0.00000 0.00932 0.00933 0.94462 D8 -1.19285 -0.00036 0.00000 0.01400 0.01401 -1.17884 D9 3.04416 -0.00080 0.00000 0.01143 0.01135 3.05551 D10 0.02194 -0.00003 0.00000 -0.02294 -0.02293 -0.00099 D11 -1.80252 0.00127 0.00000 0.02923 0.02944 -1.77308 D12 1.91324 0.00005 0.00000 -0.04188 -0.04178 1.87146 D13 1.79174 -0.00114 0.00000 -0.03534 -0.03536 1.75639 D14 -0.03272 0.00016 0.00000 0.01682 0.01702 -0.01570 D15 0.86212 -0.00084 0.00000 -0.01659 -0.01678 0.84534 D16 -2.60014 -0.00107 0.00000 -0.05428 -0.05421 -2.65435 D17 -1.88154 -0.00005 0.00000 0.01059 0.01054 -1.87099 D18 2.57719 0.00125 0.00000 0.06275 0.06292 2.64010 D19 -2.81116 0.00025 0.00000 0.02934 0.02913 -2.78203 D20 0.00976 0.00002 0.00000 -0.00835 -0.00831 0.00146 D21 -1.98102 0.00040 0.00000 0.02395 0.02380 -1.95723 D22 1.18419 0.00005 0.00000 0.00990 0.00976 1.19395 D23 -0.01848 -0.00011 0.00000 0.01880 0.01876 0.00028 D24 -3.13645 -0.00046 0.00000 0.00475 0.00472 -3.13173 D25 2.62966 0.00098 0.00000 0.05986 0.06007 2.68973 D26 -0.48831 0.00063 0.00000 0.04581 0.04603 -0.44228 D27 1.16519 0.00040 0.00000 -0.01177 -0.01181 1.15338 D28 -1.83985 0.00096 0.00000 0.01874 0.01863 -1.82122 D29 2.97937 -0.00061 0.00000 -0.02714 -0.02705 2.95232 D30 -0.02567 -0.00004 0.00000 0.00337 0.00339 -0.02229 D31 -0.57499 0.00040 0.00000 -0.00611 -0.00608 -0.58107 D32 2.70315 0.00097 0.00000 0.02439 0.02436 2.72751 D33 -1.14114 -0.00103 0.00000 -0.03435 -0.03429 -1.17542 D34 3.03876 -0.00056 0.00000 -0.03659 -0.03656 3.00220 D35 1.01905 -0.00048 0.00000 -0.03304 -0.03303 0.98602 D36 0.60519 -0.00099 0.00000 -0.02961 -0.02961 0.57558 D37 -1.49809 -0.00052 0.00000 -0.03185 -0.03188 -1.52998 D38 2.76538 -0.00044 0.00000 -0.02830 -0.02835 2.73703 D39 -2.93165 -0.00009 0.00000 -0.01185 -0.01175 -2.94339 D40 1.24825 0.00038 0.00000 -0.01409 -0.01402 1.23423 D41 -0.77146 0.00046 0.00000 -0.01054 -0.01049 -0.78195 D42 0.97946 -0.00015 0.00000 0.02598 0.02572 1.00518 D43 -3.07352 -0.00002 0.00000 0.02317 0.02296 -3.05056 D44 -0.98613 0.00080 0.00000 0.03906 0.03900 -0.94713 D45 3.10773 -0.00027 0.00000 0.01757 0.01773 3.12546 D46 -0.94524 -0.00014 0.00000 0.01476 0.01496 -0.93028 D47 1.14215 0.00069 0.00000 0.03064 0.03101 1.17316 D48 -1.13684 -0.00003 0.00000 0.02565 0.02565 -1.11119 D49 1.09337 0.00010 0.00000 0.02284 0.02289 1.11626 D50 -3.10243 0.00092 0.00000 0.03873 0.03894 -3.06349 D51 -1.12810 -0.00056 0.00000 -0.02162 -0.02160 -1.14970 D52 1.86478 -0.00076 0.00000 -0.03970 -0.03967 1.82511 D53 -2.98163 0.00046 0.00000 0.02571 0.02575 -2.95588 D54 0.01124 0.00026 0.00000 0.00763 0.00769 0.01893 D55 0.59900 -0.00072 0.00000 -0.02231 -0.02241 0.57659 D56 -2.69131 -0.00092 0.00000 -0.04039 -0.04047 -2.73179 D57 -2.92851 0.00002 0.00000 -0.02219 -0.02224 -2.95076 D58 -0.91575 -0.00014 0.00000 -0.02131 -0.02133 -0.93708 D59 1.25257 -0.00014 0.00000 -0.03225 -0.03232 1.22025 D60 1.58404 0.00049 0.00000 -0.00374 -0.00370 1.58034 D61 -2.68639 0.00033 0.00000 -0.00286 -0.00279 -2.68917 D62 -0.51806 0.00033 0.00000 -0.01380 -0.01378 -0.53184 D63 -1.13465 -0.00062 0.00000 -0.04901 -0.04905 -1.18370 D64 0.87811 -0.00078 0.00000 -0.04813 -0.04814 0.82998 D65 3.04644 -0.00079 0.00000 -0.05907 -0.05913 2.98730 D66 1.26248 -0.00044 0.00000 -0.00570 -0.00540 1.25708 D67 -2.80543 0.00076 0.00000 0.03265 0.03265 -2.77278 D68 -1.29350 0.00116 0.00000 0.06844 0.06841 -1.22509 D69 3.13325 0.00056 0.00000 0.00086 0.00092 3.13417 D70 0.00202 0.00006 0.00000 -0.00477 -0.00477 -0.00274 D71 -1.17524 -0.00007 0.00000 -0.01602 -0.01603 -1.19128 D72 1.97671 -0.00057 0.00000 -0.02166 -0.02172 1.95499 D73 0.52213 -0.00050 0.00000 -0.06157 -0.06186 0.46026 D74 -2.60910 -0.00100 0.00000 -0.06721 -0.06755 -2.67665 D75 -0.61501 -0.00095 0.00000 -0.07799 -0.07780 -0.69282 D76 2.53695 -0.00145 0.00000 -0.08363 -0.08349 2.45346 D77 -0.03818 0.00057 0.00000 0.03125 0.03123 -0.00695 D78 -3.03214 0.00073 0.00000 0.04974 0.04977 -2.98237 D79 2.96799 0.00006 0.00000 0.00041 0.00033 2.96832 D80 -0.02597 0.00021 0.00000 0.01889 0.01887 -0.00711 D81 0.71156 0.00000 0.00000 0.00831 0.00817 0.71973 D82 2.73458 0.00019 0.00000 0.01347 0.01340 2.74798 D83 -1.48378 0.00009 0.00000 0.01048 0.01050 -1.47328 D84 -0.06514 0.00048 0.00000 0.03544 0.03546 -0.02967 D85 2.01864 0.00020 0.00000 0.03965 0.03967 2.05831 D86 -2.22701 0.00006 0.00000 0.03409 0.03414 -2.19287 D87 -2.15128 0.00023 0.00000 0.02461 0.02460 -2.12669 D88 -0.06751 -0.00005 0.00000 0.02882 0.02881 -0.03870 D89 1.97003 -0.00019 0.00000 0.02326 0.02328 1.99330 D90 2.09416 0.00057 0.00000 0.03151 0.03147 2.12563 D91 -2.10525 0.00029 0.00000 0.03572 0.03568 -2.06956 D92 -0.06771 0.00015 0.00000 0.03016 0.03015 -0.03756 D93 -0.01365 -0.00013 0.00000 0.01661 0.01656 0.00291 D94 3.13616 -0.00053 0.00000 0.01211 0.01204 -3.13498 D95 0.01974 0.00015 0.00000 -0.02181 -0.02175 -0.00201 D96 -3.14052 0.00044 0.00000 -0.01072 -0.01066 3.13201 Item Value Threshold Converged? Maximum Force 0.007125 0.000450 NO RMS Force 0.000977 0.000300 NO Maximum Displacement 0.105999 0.001800 NO RMS Displacement 0.027530 0.001200 NO Predicted change in Energy=-1.046689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287769 6.727263 -2.728048 2 6 0 -0.426518 8.004921 -1.123862 3 6 0 0.005192 5.534673 -0.083044 4 6 0 0.509597 5.447457 -2.185702 5 1 0 1.048903 7.482619 -2.936682 6 1 0 1.478569 5.024587 -1.909630 7 6 0 -1.533581 7.229387 -0.786363 8 6 0 -1.311421 5.960163 -0.246824 9 1 0 0.212585 4.482524 0.171745 10 1 0 -0.557410 8.928027 -1.711533 11 6 0 1.078567 6.515828 0.245624 12 1 0 1.151581 6.579347 1.367315 13 1 0 2.071462 6.129239 -0.114856 14 6 0 0.824796 7.906940 -0.319424 15 1 0 0.734126 8.639162 0.531647 16 1 0 1.704961 8.238059 -0.931948 17 1 0 -2.149573 5.260751 -0.107138 18 1 0 -2.547641 7.537954 -1.082423 19 6 0 -0.577837 4.563760 -2.689117 20 6 0 -0.939366 6.636665 -3.566520 21 8 0 -0.865532 3.386315 -2.546255 22 8 0 -1.433384 5.317861 -3.516996 23 8 0 -1.568364 7.421718 -4.257748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.171643 0.000000 3 C 2.915162 2.715107 0.000000 4 C 1.407569 2.923087 2.164071 0.000000 5 H 1.092436 2.394991 3.609305 2.235331 0.000000 6 H 2.233141 3.623421 2.401550 1.092677 2.698401 7 C 2.709167 1.393180 2.394689 3.050901 3.370048 8 C 3.049972 2.394428 1.393318 2.708915 3.889002 9 H 3.667875 3.807143 1.102246 2.564540 4.400263 10 H 2.567293 1.102095 3.805700 3.671200 2.484037 11 C 3.084281 2.521541 1.490913 2.715969 3.326054 12 H 4.188085 3.275458 2.123462 3.783814 4.398958 13 H 3.219933 3.282710 2.150348 2.681913 3.292410 14 C 2.735235 1.490808 2.520968 3.103450 2.660886 15 H 3.805287 2.118978 3.247622 4.197783 3.669603 16 H 2.741699 2.152762 3.304262 3.284548 2.240549 17 H 3.867876 3.396044 2.172239 3.380306 4.813862 18 H 3.377107 2.172312 3.395416 3.864467 4.046785 19 C 2.330565 3.783452 2.841516 1.488912 3.350718 20 C 1.488994 2.846351 3.773749 2.328168 2.250677 21 O 3.539080 4.852572 3.382456 2.503854 4.538414 22 O 2.360343 3.736464 3.729415 2.358879 3.344352 23 O 2.503493 3.386027 4.844086 3.536807 2.932407 6 7 8 9 10 6 H 0.000000 7 C 3.898195 0.000000 8 C 3.379981 1.396920 0.000000 9 H 2.495730 3.392982 2.163611 0.000000 10 H 4.406960 2.166617 3.394425 4.888980 0.000000 11 C 2.651211 2.897841 2.502661 2.211269 3.510781 12 H 3.641781 3.502996 3.009188 2.589936 4.232760 13 H 2.189290 3.828523 3.389676 2.499847 4.158553 14 C 3.356209 2.497810 2.891131 3.513215 2.211578 15 H 4.424837 2.977770 3.459381 4.204662 2.604489 16 H 3.366529 3.395110 3.841454 4.189196 2.490408 17 H 4.058098 2.171709 1.100539 2.502639 4.307898 18 H 4.817848 1.100538 2.171610 4.304351 2.507809 19 C 2.246947 3.411669 2.907384 2.969158 4.472462 20 C 3.345219 2.904081 3.408293 4.465640 2.972744 21 O 2.929853 4.279335 3.480071 3.122744 5.612689 22 O 3.339028 3.334715 3.334884 4.124780 4.130415 23 O 4.532516 3.476883 4.276643 5.606340 3.126372 11 12 13 14 15 11 C 0.000000 12 H 1.125858 0.000000 13 H 1.124828 1.801557 0.000000 14 C 1.522784 2.171263 2.180882 0.000000 15 H 2.170022 2.261736 2.916530 1.126362 0.000000 16 H 2.178330 2.888627 2.291088 1.122281 1.801532 17 H 3.481457 3.848418 4.309462 3.986760 4.487474 18 H 3.994726 4.539206 4.925117 3.477305 3.819408 19 C 3.894477 4.848517 4.012024 4.331244 5.357562 20 C 4.314985 5.358925 4.608313 3.907621 4.858554 21 O 4.622549 5.438771 4.696943 5.315265 6.294823 22 O 4.679992 5.668323 4.951448 4.693312 5.667509 23 O 5.301626 6.304683 5.664132 4.633902 5.451783 16 17 18 19 20 16 H 0.000000 17 H 4.939848 0.000000 18 H 4.312472 2.509042 0.000000 19 C 4.668970 3.102058 3.912470 0.000000 20 C 4.061760 3.914725 3.093478 2.279797 0.000000 21 O 5.723009 3.333401 4.712579 1.220473 3.407517 22 O 5.005920 3.484727 3.478150 1.409259 1.409167 23 O 4.737300 4.715416 3.324933 3.407297 1.220550 21 22 23 21 O 0.000000 22 O 2.235098 0.000000 23 O 4.439331 2.234536 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 0.276213 -0.701868 -1.022565 2 6 0 -1.318268 -1.355834 0.298793 3 6 0 -1.304146 1.359235 0.301252 4 6 0 0.281646 0.705684 -1.018346 5 1 0 -0.153546 -1.345134 -1.793883 6 1 0 -0.132403 1.353184 -1.795037 7 6 0 -0.856898 -0.700311 1.438256 8 6 0 -0.853709 0.696603 1.441147 9 1 0 -1.151090 2.446452 0.203890 10 1 0 -1.170664 -2.442467 0.188987 11 6 0 -2.389882 0.769620 -0.533227 12 1 0 -3.371213 1.158187 -0.141359 13 1 0 -2.301878 1.141536 -1.591136 14 6 0 -2.411272 -0.752919 -0.516280 15 1 0 -3.388079 -1.102593 -0.077794 16 1 0 -2.373761 -1.148285 -1.565944 17 1 0 -0.361550 1.249930 2.255270 18 1 0 -0.361466 -1.259098 2.246642 19 6 0 1.476228 1.136889 -0.241238 20 6 0 1.467409 -1.142887 -0.245611 21 8 0 1.959975 2.214389 0.066230 22 8 0 2.164971 -0.006607 0.210491 23 8 0 1.945269 -2.224904 0.055439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569031 0.8546095 0.6491333 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3324528958 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514557329702E-01 A.U. after 14 cycles Convg = 0.9239D-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 0.000015772 -0.001013840 -0.000302065 2 6 -0.001138512 -0.000738316 0.000756215 3 6 -0.001367635 0.000307652 0.000591028 4 6 0.000900585 0.000040958 -0.001560921 5 1 0.000213179 0.000067168 -0.000070554 6 1 0.000232316 -0.000085658 0.000472790 7 6 0.001273373 0.002132367 -0.000803542 8 6 0.002046962 -0.001170595 0.000906490 9 1 0.000229509 -0.000102851 -0.000021022 10 1 -0.000119626 0.000054148 0.000034897 11 6 0.000426749 -0.000777114 -0.000460743 12 1 -0.000237758 0.000110721 -0.000070704 13 1 -0.000913225 0.000793750 0.000677481 14 6 -0.000532993 -0.000129621 -0.000028068 15 1 0.000117534 -0.000027524 -0.000053076 16 1 -0.000032904 -0.000049197 -0.000050959 17 1 0.000004831 -0.000073459 -0.000113145 18 1 -0.000038410 0.000010332 -0.000053130 19 6 -0.000993843 0.000605748 0.000161741 20 6 -0.000345839 0.000060066 0.000109700 21 8 0.000216198 -0.000005219 -0.000198498 22 8 -0.000045146 -0.000043222 0.000156901 23 8 0.000088884 0.000033706 -0.000080817 ------------------------------------------------------------------- Cartesian Forces: Max 0.002132367 RMS 0.000633640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001881165 RMS 0.000259676 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 --- -0.03551 0.00080 0.00364 0.00475 0.00745 Eigenvalues --- 0.00906 0.00951 0.01041 0.01079 0.01459 Eigenvalues --- 0.01667 0.01973 0.02041 0.02164 0.02356 Eigenvalues --- 0.02509 0.02782 0.02965 0.03049 0.03331 Eigenvalues --- 0.03382 0.03535 0.03680 0.03954 0.04065 Eigenvalues --- 0.04565 0.04708 0.04810 0.05843 0.07695 Eigenvalues --- 0.08017 0.08406 0.10008 0.10555 0.10834 Eigenvalues --- 0.11125 0.12751 0.14744 0.15442 0.22482 Eigenvalues --- 0.28090 0.28475 0.29018 0.30840 0.31920 Eigenvalues --- 0.31994 0.32900 0.34038 0.34262 0.34689 Eigenvalues --- 0.35192 0.35892 0.36105 0.36244 0.36709 Eigenvalues --- 0.37916 0.39818 0.44299 0.46403 0.54827 Eigenvalues --- 0.62895 1.16853 1.177661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R8 D11 R13 D18 1 0.57568 0.51461 0.13899 0.13461 0.13308 D16 D13 D55 D36 D31 1 -0.12785 -0.12607 -0.12219 -0.12082 0.11806 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.35225 0.57568 0.00124 -0.03551 2 R2 0.05963 -0.10245 -0.00014 0.00080 3 R3 0.01020 -0.00484 0.00030 0.00364 4 R4 0.00486 0.01235 -0.00048 0.00475 5 R5 0.04755 -0.09661 -0.00020 0.00745 6 R6 0.00584 -0.00100 0.00015 0.00906 7 R7 0.01655 -0.01162 0.00018 0.00951 8 R8 -0.46839 0.51461 0.00001 0.01041 9 R9 0.04804 -0.10130 -0.00002 0.01079 10 R10 0.00581 -0.00097 0.00007 0.01459 11 R11 0.02226 -0.01144 0.00008 0.01667 12 R12 0.01017 -0.00619 -0.00001 0.01973 13 R13 0.07154 0.13461 -0.00008 0.02041 14 R14 0.00466 0.01431 -0.00004 0.02164 15 R15 -0.03044 0.10790 -0.00004 0.02356 16 R16 -0.00216 -0.00067 0.00003 0.02509 17 R17 -0.00216 -0.00063 0.00006 0.02782 18 R18 -0.00169 0.00191 -0.00001 0.02965 19 R19 0.00270 -0.00282 0.00004 0.03049 20 R20 0.00075 0.00308 -0.00001 0.03331 21 R21 -0.00235 0.00103 0.00007 0.03382 22 R22 -0.00127 -0.00028 0.00020 0.03535 23 R23 0.00063 -0.00459 0.00008 0.03680 24 R24 -0.00150 -0.00147 0.00007 0.03954 25 R25 -0.00133 0.00165 0.00030 0.04065 26 R26 0.00063 -0.00460 0.00027 0.04565 27 A1 0.01948 -0.03156 0.00001 0.04708 28 A2 0.07456 -0.09563 0.00009 0.04810 29 A3 0.06401 0.01122 -0.00017 0.05843 30 A4 -0.04626 0.04309 -0.00008 0.07695 31 A5 -0.01004 0.01502 -0.00043 0.08017 32 A6 -0.02214 0.00246 -0.00012 0.08406 33 A7 0.04582 -0.03869 -0.00039 0.10008 34 A8 0.05459 -0.01570 0.00024 0.10555 35 A9 0.03990 -0.05803 0.00001 0.10834 36 A10 -0.01581 0.01280 0.00003 0.11125 37 A11 -0.03586 0.03128 0.00023 0.12751 38 A12 -0.00175 -0.00131 0.00026 0.14744 39 A13 0.06147 -0.03138 -0.00016 0.15442 40 A14 -0.00489 -0.02167 0.00027 0.22482 41 A15 0.08897 -0.05508 -0.00072 0.28090 42 A16 -0.01382 0.01951 0.00008 0.28475 43 A17 -0.04678 0.02436 -0.00042 0.29018 44 A18 0.00513 -0.00301 0.00007 0.30840 45 A19 0.01152 -0.00444 -0.00005 0.31920 46 A20 -0.04394 0.03915 0.00022 0.31994 47 A21 -0.01844 0.01860 0.00025 0.32900 48 A22 -0.00953 0.01440 -0.00019 0.34038 49 A23 0.07154 -0.11152 0.00003 0.34262 50 A24 0.07582 -0.00535 0.00071 0.34689 51 A25 0.04491 -0.06251 -0.00086 0.35192 52 A26 -0.02747 0.01200 0.00009 0.35892 53 A27 0.08736 -0.05734 0.00010 0.36105 54 A28 -0.01767 0.01691 0.00001 0.36244 55 A29 -0.00467 0.02071 0.00012 0.36709 56 A30 0.02397 -0.03626 0.00080 0.37916 57 A31 -0.01728 0.01394 0.00181 0.39818 58 A32 -0.00541 0.02320 -0.00062 0.44299 59 A33 0.02403 -0.03492 -0.00121 0.46403 60 A34 -0.00230 -0.02294 -0.00092 0.54827 61 A35 0.01425 0.00097 -0.00042 0.62895 62 A36 -0.01562 0.02444 -0.00007 1.16853 63 A37 0.00417 0.00441 0.00000 1.17766 64 A38 0.00708 -0.01553 0.000001000.00000 65 A39 -0.00623 0.00661 0.000001000.00000 66 A40 -0.11876 0.08625 0.000001000.00000 67 A41 -0.01563 0.01131 0.000001000.00000 68 A42 0.00436 -0.01090 0.000001000.00000 69 A43 0.00109 0.00456 0.000001000.00000 70 A44 0.00462 -0.01002 0.000001000.00000 71 A45 0.00385 0.00394 0.000001000.00000 72 A46 0.00292 -0.00019 0.000001000.00000 73 A47 -0.00400 0.00139 0.000001000.00000 74 A48 0.00583 -0.00945 0.000001000.00000 75 A49 -0.00185 0.00805 0.000001000.00000 76 A50 0.00605 -0.00990 0.000001000.00000 77 A51 -0.00407 0.00277 0.000001000.00000 78 A52 -0.00202 0.00714 0.000001000.00000 79 A53 0.00770 -0.00997 0.000001000.00000 80 D1 0.02227 -0.00820 0.000001000.00000 81 D2 0.01592 -0.00894 0.000001000.00000 82 D3 0.00060 0.00666 0.000001000.00000 83 D4 0.04006 -0.01238 0.000001000.00000 84 D5 0.03372 -0.01312 0.000001000.00000 85 D6 0.01839 0.00248 0.000001000.00000 86 D7 0.04405 0.00272 0.000001000.00000 87 D8 0.03770 0.00199 0.000001000.00000 88 D9 0.02238 0.01759 0.000001000.00000 89 D10 -0.01000 0.00620 0.000001000.00000 90 D11 -0.09334 0.13899 0.000001000.00000 91 D12 0.07644 0.00442 0.000001000.00000 92 D13 0.08314 -0.12607 0.000001000.00000 93 D14 -0.00019 0.00673 0.000001000.00000 94 D15 0.06147 -0.07580 0.000001000.00000 95 D16 0.16959 -0.12785 0.000001000.00000 96 D17 -0.08610 0.00029 0.000001000.00000 97 D18 -0.16943 0.13308 0.000001000.00000 98 D19 -0.10777 0.05056 0.000001000.00000 99 D20 0.00035 -0.00149 0.000001000.00000 100 D21 -0.04739 0.00547 0.000001000.00000 101 D22 -0.04264 0.00378 0.000001000.00000 102 D23 -0.00346 -0.01968 0.000001000.00000 103 D24 0.00128 -0.02138 0.000001000.00000 104 D25 -0.16932 0.11125 0.000001000.00000 105 D26 -0.16457 0.10955 0.000001000.00000 106 D27 -0.07615 0.03319 0.000001000.00000 107 D28 -0.08945 0.02755 0.000001000.00000 108 D29 0.01288 -0.00619 0.000001000.00000 109 D30 -0.00042 -0.01183 0.000001000.00000 110 D31 -0.14307 0.11806 0.000001000.00000 111 D32 -0.15637 0.11242 0.000001000.00000 112 D33 0.03207 -0.04659 0.000001000.00000 113 D34 0.03295 -0.03349 0.000001000.00000 114 D35 0.02650 -0.02958 0.000001000.00000 115 D36 0.10285 -0.12082 0.000001000.00000 116 D37 0.10373 -0.10772 0.000001000.00000 117 D38 0.09728 -0.10381 0.000001000.00000 118 D39 -0.05006 0.00158 0.000001000.00000 119 D40 -0.04917 0.01468 0.000001000.00000 120 D41 -0.05562 0.01859 0.000001000.00000 121 D42 0.00232 0.00149 0.000001000.00000 122 D43 -0.01501 0.00000 0.000001000.00000 123 D44 -0.02239 -0.01066 0.000001000.00000 124 D45 0.00174 0.00918 0.000001000.00000 125 D46 -0.01559 0.00769 0.000001000.00000 126 D47 -0.02298 -0.00297 0.000001000.00000 127 D48 0.02396 -0.00826 0.000001000.00000 128 D49 0.00662 -0.00976 0.000001000.00000 129 D50 -0.00076 -0.02041 0.000001000.00000 130 D51 0.01663 -0.04329 0.000001000.00000 131 D52 0.02797 -0.03170 0.000001000.00000 132 D53 -0.01192 -0.00342 0.000001000.00000 133 D54 -0.00057 0.00817 0.000001000.00000 134 D55 0.14908 -0.12219 0.000001000.00000 135 D56 0.16042 -0.11060 0.000001000.00000 136 D57 -0.06122 0.02123 0.000001000.00000 137 D58 -0.05009 0.01436 0.000001000.00000 138 D59 -0.05865 0.04139 0.000001000.00000 139 D60 -0.17897 0.08714 0.000001000.00000 140 D61 -0.16784 0.08026 0.000001000.00000 141 D62 -0.17640 0.10729 0.000001000.00000 142 D63 -0.01990 -0.03218 0.000001000.00000 143 D64 -0.00877 -0.03905 0.000001000.00000 144 D65 -0.01733 -0.01202 0.000001000.00000 145 D66 0.01496 -0.01049 0.000001000.00000 146 D67 -0.04673 0.05214 0.000001000.00000 147 D68 -0.10302 0.02582 0.000001000.00000 148 D69 -0.00158 0.01909 0.000001000.00000 149 D70 0.00286 0.02218 0.000001000.00000 150 D71 0.03888 0.01673 0.000001000.00000 151 D72 0.04331 0.01982 0.000001000.00000 152 D73 0.16238 -0.11534 0.000001000.00000 153 D74 0.16682 -0.11224 0.000001000.00000 154 D75 0.12284 -0.02040 0.000001000.00000 155 D76 0.12728 -0.01731 0.000001000.00000 156 D77 0.01309 0.00296 0.000001000.00000 157 D78 0.00469 -0.01433 0.000001000.00000 158 D79 0.02352 0.01421 0.000001000.00000 159 D80 0.01511 -0.00308 0.000001000.00000 160 D81 -0.06725 0.06753 0.000001000.00000 161 D82 -0.06049 0.04344 0.000001000.00000 162 D83 -0.05299 0.03100 0.000001000.00000 163 D84 0.05060 0.00957 0.000001000.00000 164 D85 0.04925 -0.00394 0.000001000.00000 165 D86 0.05763 -0.00773 0.000001000.00000 166 D87 0.05877 0.03371 0.000001000.00000 167 D88 0.05742 0.02019 0.000001000.00000 168 D89 0.06580 0.01640 0.000001000.00000 169 D90 0.05318 0.03361 0.000001000.00000 170 D91 0.05184 0.02009 0.000001000.00000 171 D92 0.06021 0.01631 0.000001000.00000 172 D93 -0.00499 -0.03453 0.000001000.00000 173 D94 -0.00148 -0.03207 0.000001000.00000 174 D95 0.00524 0.03360 0.000001000.00000 175 D96 0.00147 0.03494 0.000001000.00000 RFO step: Lambda0=4.325924428D-05 Lambda=-1.39258225D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01558874 RMS(Int)= 0.00026201 Iteration 2 RMS(Cart)= 0.00022126 RMS(Int)= 0.00012715 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00012715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10381 0.00049 0.00000 -0.03379 -0.03381 4.07000 R2 2.65992 -0.00050 0.00000 0.00327 0.00341 2.66333 R3 2.06440 0.00021 0.00000 0.00127 0.00127 2.06567 R4 2.81379 0.00018 0.00000 0.00095 0.00092 2.81471 R5 2.63273 -0.00188 0.00000 0.00013 0.00015 2.63288 R6 2.08266 0.00004 0.00000 0.00084 0.00084 2.08350 R7 2.81722 -0.00038 0.00000 -0.00037 -0.00042 2.81680 R8 4.08950 0.00047 0.00000 -0.00628 -0.00617 4.08333 R9 2.63299 -0.00171 0.00000 -0.00075 -0.00076 2.63223 R10 2.08294 0.00014 0.00000 0.00054 0.00054 2.08348 R11 2.81742 -0.00054 0.00000 -0.00074 -0.00078 2.81664 R12 2.06486 0.00036 0.00000 0.00051 0.00051 2.06537 R13 5.06808 0.00018 0.00000 0.05542 0.05550 5.12358 R14 2.81364 0.00028 0.00000 -0.00042 -0.00032 2.81332 R15 2.63980 0.00127 0.00000 -0.00020 -0.00020 2.63960 R16 2.07971 0.00005 0.00000 0.00032 0.00032 2.08003 R17 2.07972 0.00003 0.00000 0.00035 0.00035 2.08007 R18 2.12756 -0.00008 0.00000 0.00031 0.00031 2.12787 R19 2.12562 -0.00082 0.00000 -0.00418 -0.00444 2.12118 R20 2.87764 -0.00007 0.00000 0.00020 0.00018 2.87782 R21 2.12852 -0.00007 0.00000 -0.00049 -0.00049 2.12803 R22 2.12080 -0.00001 0.00000 0.00027 0.00027 2.12108 R23 2.30636 -0.00007 0.00000 0.00037 0.00037 2.30673 R24 2.66311 -0.00011 0.00000 -0.00025 -0.00030 2.66281 R25 2.66294 -0.00006 0.00000 -0.00050 -0.00064 2.66230 R26 2.30651 0.00002 0.00000 0.00016 0.00016 2.30667 A1 1.87774 -0.00011 0.00000 0.00268 0.00273 1.88047 A2 1.53423 0.00003 0.00000 0.02033 0.02037 1.55460 A3 1.75249 0.00000 0.00000 -0.01350 -0.01367 1.73882 A4 2.20491 -0.00009 0.00000 -0.00467 -0.00489 2.20002 A5 1.86662 0.00015 0.00000 0.00017 0.00030 1.86692 A6 2.10450 -0.00004 0.00000 -0.00154 -0.00151 2.10300 A7 1.68385 0.00002 0.00000 0.00947 0.00948 1.69333 A8 1.70919 -0.00001 0.00000 0.00091 0.00090 1.71010 A9 1.65475 0.00006 0.00000 0.00439 0.00444 1.65919 A10 2.09562 0.00003 0.00000 -0.00206 -0.00209 2.09352 A11 2.09402 -0.00015 0.00000 -0.00363 -0.00373 2.09029 A12 2.02914 0.00009 0.00000 0.00001 0.00001 2.02915 A13 1.68942 -0.00011 0.00000 0.00648 0.00655 1.69597 A14 1.71355 0.00004 0.00000 -0.00727 -0.00732 1.70622 A15 1.64377 0.00005 0.00000 0.00872 0.00879 1.65256 A16 2.09032 0.00018 0.00000 0.00442 0.00444 2.09476 A17 2.10047 -0.00019 0.00000 -0.00860 -0.00883 2.09165 A18 2.02836 0.00001 0.00000 0.00103 0.00119 2.02955 A19 1.87653 0.00014 0.00000 -0.00192 -0.00209 1.87444 A20 2.20059 0.00006 0.00000 0.00248 0.00235 2.20294 A21 1.72962 0.00009 0.00000 0.00747 0.00711 1.73672 A22 1.86949 -0.00014 0.00000 -0.00171 -0.00201 1.86748 A23 1.54760 -0.00022 0.00000 0.01204 0.01219 1.55979 A24 1.75402 0.00007 0.00000 -0.02447 -0.02458 1.72945 A25 0.91076 0.00008 0.00000 0.01275 0.01318 0.92394 A26 2.09833 0.00011 0.00000 0.00530 0.00568 2.10401 A27 2.56310 -0.00010 0.00000 -0.02598 -0.02624 2.53686 A28 2.06345 -0.00003 0.00000 -0.00141 -0.00144 2.06202 A29 2.10708 -0.00001 0.00000 0.00042 0.00043 2.10751 A30 2.10040 0.00004 0.00000 0.00035 0.00035 2.10075 A31 2.06365 0.00018 0.00000 -0.00090 -0.00096 2.06269 A32 2.10675 -0.00011 0.00000 0.00025 0.00026 2.10701 A33 2.10056 -0.00007 0.00000 -0.00034 -0.00031 2.10025 A34 1.87911 -0.00007 0.00000 -0.00226 -0.00221 1.87690 A35 1.91631 0.00006 0.00000 0.00366 0.00376 1.92006 A36 1.98167 0.00002 0.00000 -0.00075 -0.00086 1.98081 A37 1.85608 0.00002 0.00000 0.00288 0.00288 1.85896 A38 1.90600 -0.00001 0.00000 -0.00153 -0.00152 1.90447 A39 1.92001 -0.00001 0.00000 -0.00179 -0.00183 1.91818 A40 1.39059 0.00010 0.00000 -0.01733 -0.01727 1.37331 A41 1.98247 0.00012 0.00000 -0.00107 -0.00116 1.98131 A42 1.87279 -0.00002 0.00000 0.00250 0.00251 1.87530 A43 1.92237 -0.00003 0.00000 -0.00071 -0.00067 1.92171 A44 1.90383 -0.00003 0.00000 0.00044 0.00046 1.90429 A45 1.91915 -0.00006 0.00000 -0.00021 -0.00018 1.91897 A46 1.85847 0.00001 0.00000 -0.00086 -0.00087 1.85760 A47 2.35347 -0.00013 0.00000 -0.00131 -0.00141 2.35206 A48 1.90120 0.00013 0.00000 0.00166 0.00184 1.90304 A49 2.02851 0.00000 0.00000 -0.00037 -0.00047 2.02804 A50 1.90294 -0.00002 0.00000 -0.00004 -0.00006 1.90288 A51 2.35249 -0.00006 0.00000 -0.00083 -0.00082 2.35167 A52 2.02772 0.00008 0.00000 0.00087 0.00088 2.02860 A53 1.88452 -0.00012 0.00000 -0.00009 -0.00016 1.88436 D1 -1.00430 0.00000 0.00000 -0.00607 -0.00610 -1.01040 D2 -3.12776 -0.00003 0.00000 -0.00636 -0.00639 -3.13415 D3 1.10659 -0.00013 0.00000 -0.00740 -0.00745 1.09914 D4 3.05161 0.00010 0.00000 -0.00918 -0.00923 3.04238 D5 0.92815 0.00007 0.00000 -0.00946 -0.00952 0.91863 D6 -1.12069 -0.00003 0.00000 -0.01050 -0.01058 -1.13127 D7 0.94462 0.00013 0.00000 -0.01061 -0.01055 0.93407 D8 -1.17884 0.00010 0.00000 -0.01089 -0.01084 -1.18968 D9 3.05551 0.00000 0.00000 -0.01194 -0.01189 3.04361 D10 -0.00099 -0.00002 0.00000 0.00986 0.00988 0.00889 D11 -1.77308 0.00014 0.00000 -0.00570 -0.00572 -1.77879 D12 1.87146 0.00006 0.00000 -0.01932 -0.01951 1.85195 D13 1.75639 -0.00010 0.00000 0.03680 0.03680 1.79319 D14 -0.01570 0.00006 0.00000 0.02123 0.02121 0.00550 D15 0.84534 0.00020 0.00000 0.04298 0.04323 0.88857 D16 -2.65435 -0.00002 0.00000 0.00761 0.00741 -2.64694 D17 -1.87099 -0.00004 0.00000 0.02391 0.02405 -1.84694 D18 2.64010 0.00012 0.00000 0.00834 0.00845 2.64856 D19 -2.78203 0.00026 0.00000 0.03010 0.03047 -2.75156 D20 0.00146 0.00004 0.00000 -0.00528 -0.00535 -0.00389 D21 -1.95723 0.00003 0.00000 0.01293 0.01297 -1.94426 D22 1.19395 0.00008 0.00000 0.01325 0.01321 1.20715 D23 0.00028 -0.00004 0.00000 0.01047 0.01057 0.01085 D24 -3.13173 0.00002 0.00000 0.01079 0.01080 -3.12093 D25 2.68973 -0.00001 0.00000 -0.00261 -0.00251 2.68722 D26 -0.44228 0.00005 0.00000 -0.00229 -0.00227 -0.44455 D27 1.15338 0.00004 0.00000 -0.00504 -0.00502 1.14836 D28 -1.82122 0.00005 0.00000 -0.00067 -0.00068 -1.82190 D29 2.95232 0.00005 0.00000 0.00140 0.00140 2.95371 D30 -0.02229 0.00006 0.00000 0.00576 0.00574 -0.01654 D31 -0.58107 -0.00001 0.00000 -0.01514 -0.01513 -0.59620 D32 2.72751 0.00000 0.00000 -0.01078 -0.01079 2.71673 D33 -1.17542 0.00002 0.00000 -0.01608 -0.01608 -1.19150 D34 3.00220 -0.00001 0.00000 -0.01769 -0.01767 2.98453 D35 0.98602 0.00000 0.00000 -0.01769 -0.01768 0.96834 D36 0.57558 0.00005 0.00000 -0.00305 -0.00305 0.57253 D37 -1.52998 0.00003 0.00000 -0.00466 -0.00465 -1.53462 D38 2.73703 0.00004 0.00000 -0.00466 -0.00466 2.73237 D39 -2.94339 -0.00002 0.00000 -0.01939 -0.01941 -2.96280 D40 1.23423 -0.00004 0.00000 -0.02100 -0.02101 1.21323 D41 -0.78195 -0.00003 0.00000 -0.02100 -0.02101 -0.80296 D42 1.00518 -0.00013 0.00000 -0.01092 -0.01090 0.99427 D43 -3.05056 -0.00013 0.00000 -0.00409 -0.00416 -3.05472 D44 -0.94713 -0.00006 0.00000 0.00173 0.00192 -0.94521 D45 3.12546 0.00004 0.00000 -0.00644 -0.00642 3.11904 D46 -0.93028 0.00004 0.00000 0.00040 0.00033 -0.92996 D47 1.17316 0.00011 0.00000 0.00621 0.00640 1.17956 D48 -1.11119 0.00006 0.00000 -0.00478 -0.00464 -1.11582 D49 1.11626 0.00007 0.00000 0.00205 0.00211 1.11837 D50 -3.06349 0.00014 0.00000 0.00787 0.00819 -3.05530 D51 -1.14970 0.00007 0.00000 0.00521 0.00518 -1.14452 D52 1.82511 0.00000 0.00000 -0.00155 -0.00157 1.82355 D53 -2.95588 0.00004 0.00000 0.00864 0.00862 -2.94726 D54 0.01893 -0.00003 0.00000 0.00189 0.00187 0.02080 D55 0.57659 0.00003 0.00000 0.01762 0.01757 0.59416 D56 -2.73179 -0.00005 0.00000 0.01086 0.01083 -2.72096 D57 -2.95076 -0.00016 0.00000 -0.02680 -0.02682 -2.97758 D58 -0.93708 -0.00015 0.00000 -0.02271 -0.02266 -0.95974 D59 1.22025 -0.00011 0.00000 -0.02281 -0.02282 1.19743 D60 1.58034 -0.00003 0.00000 -0.03814 -0.03814 1.54220 D61 -2.68917 -0.00002 0.00000 -0.03406 -0.03398 -2.72316 D62 -0.53184 0.00002 0.00000 -0.03415 -0.03414 -0.56598 D63 -1.18370 -0.00008 0.00000 -0.03031 -0.03033 -1.21403 D64 0.82998 -0.00007 0.00000 -0.02623 -0.02617 0.80381 D65 2.98730 -0.00003 0.00000 -0.02632 -0.02632 2.96098 D66 1.25708 0.00007 0.00000 -0.01644 -0.01641 1.24067 D67 -2.77278 0.00004 0.00000 -0.02504 -0.02471 -2.79749 D68 -1.22509 0.00045 0.00000 0.02641 0.02596 -1.19913 D69 3.13417 -0.00004 0.00000 -0.00786 -0.00795 3.12622 D70 -0.00274 -0.00002 0.00000 -0.00155 -0.00153 -0.00427 D71 -1.19128 0.00009 0.00000 -0.02050 -0.02067 -1.21195 D72 1.95499 0.00011 0.00000 -0.01419 -0.01425 1.94075 D73 0.46026 -0.00010 0.00000 -0.01972 -0.01984 0.44043 D74 -2.67665 -0.00009 0.00000 -0.01341 -0.01341 -2.69006 D75 -0.69282 -0.00040 0.00000 -0.05164 -0.05114 -0.74395 D76 2.45346 -0.00038 0.00000 -0.04533 -0.04471 2.40875 D77 -0.00695 0.00000 0.00000 0.00708 0.00704 0.00009 D78 -2.98237 0.00008 0.00000 0.01375 0.01370 -2.96867 D79 2.96832 -0.00002 0.00000 0.00274 0.00272 2.97104 D80 -0.00711 0.00006 0.00000 0.00941 0.00939 0.00228 D81 0.71973 0.00015 0.00000 0.00591 0.00571 0.72544 D82 2.74798 0.00010 0.00000 0.00666 0.00660 2.75457 D83 -1.47328 0.00009 0.00000 0.00554 0.00545 -1.46782 D84 -0.02967 -0.00001 0.00000 0.02549 0.02552 -0.00416 D85 2.05831 0.00003 0.00000 0.02827 0.02827 2.08659 D86 -2.19287 -0.00001 0.00000 0.02737 0.02738 -2.16549 D87 -2.12669 0.00008 0.00000 0.02995 0.02996 -2.09673 D88 -0.03870 0.00011 0.00000 0.03273 0.03271 -0.00599 D89 1.99330 0.00007 0.00000 0.03182 0.03182 2.02512 D90 2.12563 0.00007 0.00000 0.02837 0.02841 2.15405 D91 -2.06956 0.00010 0.00000 0.03116 0.03117 -2.03839 D92 -0.03756 0.00007 0.00000 0.03025 0.03027 -0.00728 D93 0.00291 0.00000 0.00000 0.00812 0.00817 0.01108 D94 -3.13498 0.00001 0.00000 0.01311 0.01326 -3.12172 D95 -0.00201 0.00002 0.00000 -0.01142 -0.01151 -0.01351 D96 3.13201 -0.00002 0.00000 -0.01169 -0.01170 3.12031 Item Value Threshold Converged? Maximum Force 0.001881 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.085438 0.001800 NO RMS Displacement 0.015660 0.001200 NO Predicted change in Energy=-5.082414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.291049 6.734576 -2.730404 2 6 0 -0.420188 7.996018 -1.136181 3 6 0 0.007372 5.528408 -0.095778 4 6 0 0.523845 5.452820 -2.192592 5 1 0 1.052950 7.484127 -2.959663 6 1 0 1.496267 5.031412 -1.925484 7 6 0 -1.529360 7.226336 -0.791943 8 6 0 -1.308759 5.955374 -0.256143 9 1 0 0.219508 4.474270 0.147875 10 1 0 -0.552379 8.921506 -1.720640 11 6 0 1.069145 6.513653 0.255686 12 1 0 1.106369 6.586241 1.378749 13 1 0 2.072040 6.131102 -0.072669 14 6 0 0.827307 7.900130 -0.325993 15 1 0 0.741138 8.643150 0.515795 16 1 0 1.711605 8.217312 -0.940200 17 1 0 -2.147357 5.254899 -0.123163 18 1 0 -2.543674 7.538813 -1.083625 19 6 0 -0.575916 4.572471 -2.674119 20 6 0 -0.950157 6.643699 -3.548757 21 8 0 -0.858265 3.393518 -2.531377 22 8 0 -1.449400 5.328015 -3.481421 23 8 0 -1.585661 7.427373 -4.235737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.153750 0.000000 3 C 2.911454 2.711890 0.000000 4 C 1.409373 2.911196 2.160807 0.000000 5 H 1.093106 2.399429 3.622142 2.234851 0.000000 6 H 2.236339 3.617277 2.410734 1.092948 2.698493 7 C 2.704320 1.393259 2.393565 3.053331 3.381389 8 C 3.047705 2.393377 1.392917 2.713086 3.901766 9 H 3.660408 3.802726 1.102531 2.554989 4.405753 10 H 2.552187 1.102540 3.803500 3.662346 2.485623 11 C 3.093699 2.520479 1.490502 2.723378 3.358654 12 H 4.191883 3.262319 2.121564 3.791894 4.430674 13 H 3.255712 3.289403 2.150960 2.711282 3.347231 14 C 2.725304 1.490585 2.519991 3.092832 2.675854 15 H 3.792499 2.120492 3.257922 4.190560 3.676870 16 H 2.724209 2.152190 3.293579 3.259092 2.247136 17 H 3.864320 3.394562 2.172191 3.384824 4.822568 18 H 3.375549 2.172784 3.394909 3.871802 4.056873 19 C 2.330127 3.756351 2.811028 1.488743 3.348504 20 C 1.489480 2.816053 3.752839 2.330248 2.250730 21 O 3.538813 4.829233 3.352495 2.503143 4.535334 22 O 2.360424 3.698333 3.691195 2.360159 3.344070 23 O 2.503605 3.359900 4.825255 3.538830 2.931528 6 7 8 9 10 6 H 0.000000 7 C 3.906024 0.000000 8 C 3.392429 1.396815 0.000000 9 H 2.497867 3.393474 2.166217 0.000000 10 H 4.401334 2.165772 3.393347 4.885188 0.000000 11 C 2.671512 2.890963 2.495610 2.211920 3.511832 12 H 3.672529 3.474003 2.983908 2.600384 4.220323 13 H 2.230193 3.832359 3.390331 2.495117 4.170100 14 C 3.351928 2.494992 2.889590 3.511479 2.211738 15 H 4.424333 2.978708 3.467291 4.217467 2.598521 16 H 3.341724 3.392324 3.834957 4.173802 2.496117 17 H 4.071155 2.171578 1.100725 2.506969 4.305798 18 H 4.828758 1.100705 2.171870 4.306180 2.506568 19 C 2.250560 3.390375 2.880292 2.933597 4.452390 20 C 3.349548 2.876624 3.382853 4.442930 2.947650 21 O 2.931488 4.262217 3.455827 3.083506 5.595490 22 O 3.344528 3.292918 3.288735 4.084841 4.100996 23 O 4.536097 3.450116 4.252132 5.585294 3.102550 11 12 13 14 15 11 C 0.000000 12 H 1.126022 0.000000 13 H 1.122480 1.801745 0.000000 14 C 1.522877 2.170328 2.177841 0.000000 15 H 2.170254 2.260301 2.903098 1.126105 0.000000 16 H 2.178383 2.899005 2.287968 1.122425 1.800851 17 H 3.474747 3.822950 4.309709 3.985851 4.497990 18 H 3.987125 4.504830 4.930365 3.473912 3.816765 19 C 3.880485 4.828156 4.025983 4.307672 5.336723 20 C 4.309092 5.339749 4.634611 3.888985 4.835170 21 O 4.606286 5.416858 4.703860 5.292865 6.277100 22 O 4.659912 5.633502 4.966395 4.664321 5.636162 23 O 5.296769 6.283071 5.691242 4.618659 5.428551 16 17 18 19 20 16 H 0.000000 17 H 4.933054 0.000000 18 H 4.311418 2.509146 0.000000 19 C 4.639406 3.072867 3.898836 0.000000 20 C 4.045467 3.885454 3.068779 2.279261 0.000000 21 O 5.692545 3.305449 4.703197 1.220667 3.406932 22 O 4.979738 3.430800 3.440129 1.409098 1.408830 23 O 4.728269 4.684913 3.296365 3.407154 1.220636 21 22 23 21 O 0.000000 22 O 2.234794 0.000000 23 O 4.439137 2.234919 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 0.273833 -0.704489 -1.033633 2 6 0 -1.296179 -1.357200 0.288363 3 6 0 -1.290349 1.354637 0.304239 4 6 0 0.274931 0.704882 -1.036210 5 1 0 -0.139515 -1.348911 -1.813854 6 1 0 -0.140756 1.349582 -1.814735 7 6 0 -0.836967 -0.707327 1.432024 8 6 0 -0.834054 0.689463 1.439824 9 1 0 -1.133364 2.441032 0.200906 10 1 0 -1.148770 -2.444070 0.176209 11 6 0 -2.395484 0.767483 -0.505405 12 1 0 -3.366867 1.137721 -0.072667 13 1 0 -2.347479 1.153788 -1.558223 14 6 0 -2.400535 -0.755373 -0.511666 15 1 0 -3.371899 -1.122571 -0.076086 16 1 0 -2.362763 -1.134110 -1.567587 17 1 0 -0.332437 1.239831 2.250424 18 1 0 -0.339665 -1.269271 2.237296 19 6 0 1.458218 1.140637 -0.244816 20 6 0 1.460303 -1.138623 -0.244730 21 8 0 1.938975 2.220852 0.058558 22 8 0 2.142920 0.001485 0.223235 23 8 0 1.943256 -2.218282 0.057005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571205 0.8636168 0.6544640 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0398352446 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514855593061E-01 A.U. after 14 cycles Convg = 0.4095D-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 -0.000287114 0.000933838 0.000301296 2 6 0.001342239 0.000567287 -0.000914200 3 6 0.001939664 -0.000674380 -0.000674276 4 6 -0.001043011 -0.000205138 0.001594579 5 1 0.000044687 -0.000078206 -0.000028273 6 1 -0.000129067 0.000175962 0.000035305 7 6 -0.001092304 -0.001400127 0.000462813 8 6 -0.001481982 0.000660220 -0.000672432 9 1 -0.000112158 0.000089878 0.000209785 10 1 -0.000021554 0.000020815 0.000074732 11 6 0.000238462 0.000011205 0.000018360 12 1 0.000012874 -0.000000760 -0.000039516 13 1 0.000069719 0.000021080 0.000183932 14 6 0.000254372 0.000269725 0.000123607 15 1 0.000027808 -0.000028310 0.000035395 16 1 -0.000047939 -0.000046513 -0.000060403 17 1 -0.000007453 0.000064687 0.000144474 18 1 0.000025952 0.000014082 0.000072487 19 6 0.000236986 -0.000332694 -0.000672778 20 6 0.000078252 -0.000097546 -0.000257792 21 8 -0.000064244 0.000020868 0.000071977 22 8 0.000022782 0.000041040 -0.000065895 23 8 -0.000006971 -0.000027013 0.000056824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001939664 RMS 0.000537637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001469530 RMS 0.000198792 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03695 0.00043 0.00268 0.00627 0.00737 Eigenvalues --- 0.00944 0.01015 0.01065 0.01136 0.01485 Eigenvalues --- 0.01667 0.01975 0.02060 0.02167 0.02356 Eigenvalues --- 0.02516 0.02784 0.02962 0.03050 0.03331 Eigenvalues --- 0.03381 0.03534 0.03679 0.03957 0.04050 Eigenvalues --- 0.04558 0.04708 0.04804 0.05842 0.07695 Eigenvalues --- 0.08012 0.08405 0.09997 0.10549 0.10818 Eigenvalues --- 0.11110 0.12742 0.14722 0.15441 0.22469 Eigenvalues --- 0.28061 0.28461 0.28998 0.30843 0.31919 Eigenvalues --- 0.31992 0.32891 0.34037 0.34263 0.34689 Eigenvalues --- 0.35190 0.35890 0.36098 0.36245 0.36698 Eigenvalues --- 0.37916 0.39833 0.44305 0.46394 0.54835 Eigenvalues --- 0.62905 1.16854 1.177651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R8 D13 D11 D62 1 0.58719 0.50830 -0.13701 0.13310 0.12618 D55 D16 D31 D18 D32 1 -0.12589 -0.12544 0.12320 0.11856 0.11348 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.35181 0.58719 -0.00114 -0.03695 2 R2 0.05812 -0.10328 0.00013 0.00043 3 R3 0.01032 -0.00492 0.00022 0.00268 4 R4 0.00520 0.01178 0.00016 0.00627 5 R5 0.04821 -0.09915 -0.00010 0.00737 6 R6 0.00589 -0.00116 0.00011 0.00944 7 R7 0.01873 -0.01279 -0.00017 0.01015 8 R8 -0.46771 0.50830 -0.00013 0.01065 9 R9 0.04836 -0.10294 -0.00057 0.01136 10 R10 0.00589 -0.00064 -0.00042 0.01485 11 R11 0.02291 -0.01179 -0.00001 0.01667 12 R12 0.01034 -0.00515 -0.00014 0.01975 13 R13 0.06436 0.08687 0.00023 0.02060 14 R14 0.00396 0.01484 0.00026 0.02167 15 R15 -0.03081 0.10928 -0.00002 0.02356 16 R16 -0.00224 -0.00068 0.00012 0.02516 17 R17 -0.00224 -0.00064 -0.00010 0.02784 18 R18 -0.00177 0.00167 -0.00011 0.02962 19 R19 0.00611 -0.00291 -0.00019 0.03050 20 R20 0.00178 0.00224 0.00004 0.03331 21 R21 -0.00237 0.00120 -0.00005 0.03381 22 R22 -0.00131 -0.00042 0.00002 0.03534 23 R23 0.00058 -0.00480 -0.00005 0.03679 24 R24 -0.00088 -0.00159 -0.00003 0.03957 25 R25 0.00000 0.00179 -0.00048 0.04050 26 R26 0.00059 -0.00466 -0.00013 0.04558 27 A1 0.01841 -0.03222 -0.00008 0.04708 28 A2 0.07412 -0.10248 0.00003 0.04804 29 A3 0.06772 0.01884 -0.00001 0.05842 30 A4 -0.04703 0.04452 -0.00004 0.07695 31 A5 -0.01132 0.01548 -0.00002 0.08012 32 A6 -0.02289 0.00260 -0.00008 0.08405 33 A7 0.04617 -0.04276 -0.00020 0.09997 34 A8 0.05483 -0.01521 -0.00018 0.10549 35 A9 0.04037 -0.05841 -0.00001 0.10818 36 A10 -0.01675 0.01467 -0.00007 0.11110 37 A11 -0.03707 0.03210 0.00011 0.12742 38 A12 -0.00226 -0.00063 -0.00006 0.14722 39 A13 0.06169 -0.03069 -0.00010 0.15441 40 A14 -0.00246 -0.01529 -0.00036 0.22469 41 A15 0.08813 -0.06183 -0.00034 0.28061 42 A16 -0.01443 0.01756 -0.00002 0.28461 43 A17 -0.04719 0.02866 -0.00008 0.28998 44 A18 0.00433 -0.00459 -0.00015 0.30843 45 A19 0.01264 -0.00328 0.00000 0.31919 46 A20 -0.04471 0.03676 -0.00028 0.31992 47 A21 -0.01655 0.01508 0.00004 0.32891 48 A22 -0.00674 0.01444 0.00001 0.34037 49 A23 0.07026 -0.10853 -0.00018 0.34263 50 A24 0.07873 0.00621 -0.00063 0.34689 51 A25 0.04363 -0.06566 0.00020 0.35190 52 A26 -0.02864 0.00524 0.00007 0.35890 53 A27 0.08937 -0.04177 -0.00001 0.36098 54 A28 -0.01804 0.01736 -0.00007 0.36245 55 A29 -0.00449 0.02114 0.00005 0.36698 56 A30 0.02441 -0.03646 -0.00047 0.37916 57 A31 -0.01807 0.01529 -0.00104 0.39833 58 A32 -0.00504 0.02282 0.00063 0.44305 59 A33 0.02474 -0.03531 0.00088 0.46394 60 A34 -0.00165 -0.02185 0.00074 0.54835 61 A35 0.01404 -0.00222 0.00072 0.62905 62 A36 -0.01790 0.02582 0.00005 1.16854 63 A37 0.00310 0.00413 -0.00002 1.17765 64 A38 0.00772 -0.01489 0.000001000.00000 65 A39 -0.00397 0.00693 0.000001000.00000 66 A40 -0.11681 0.09768 0.000001000.00000 67 A41 -0.01584 0.01180 0.000001000.00000 68 A42 0.00445 -0.01260 0.000001000.00000 69 A43 0.00098 0.00522 0.000001000.00000 70 A44 0.00449 -0.00985 0.000001000.00000 71 A45 0.00411 0.00372 0.000001000.00000 72 A46 0.00306 0.00043 0.000001000.00000 73 A47 -0.00310 0.00163 0.000001000.00000 74 A48 0.00393 -0.00974 0.000001000.00000 75 A49 -0.00086 0.00812 0.000001000.00000 76 A50 0.00599 -0.00989 0.000001000.00000 77 A51 -0.00405 0.00312 0.000001000.00000 78 A52 -0.00198 0.00679 0.000001000.00000 79 A53 0.00823 -0.00968 0.000001000.00000 80 D1 0.02318 -0.00748 0.000001000.00000 81 D2 0.01673 -0.00887 0.000001000.00000 82 D3 0.00135 0.00632 0.000001000.00000 83 D4 0.04043 -0.00777 0.000001000.00000 84 D5 0.03399 -0.00916 0.000001000.00000 85 D6 0.01861 0.00603 0.000001000.00000 86 D7 0.04424 0.00727 0.000001000.00000 87 D8 0.03779 0.00588 0.000001000.00000 88 D9 0.02241 0.02107 0.000001000.00000 89 D10 -0.01026 0.00378 0.000001000.00000 90 D11 -0.09250 0.13310 0.000001000.00000 91 D12 0.08053 0.01536 0.000001000.00000 92 D13 0.08038 -0.13701 0.000001000.00000 93 D14 -0.00186 -0.00770 0.000001000.00000 94 D15 0.05857 -0.09484 0.000001000.00000 95 D16 0.17117 -0.12544 0.000001000.00000 96 D17 -0.08943 -0.01075 0.000001000.00000 97 D18 -0.17167 0.11856 0.000001000.00000 98 D19 -0.11124 0.03142 0.000001000.00000 99 D20 0.00137 0.00082 0.000001000.00000 100 D21 -0.04855 -0.00371 0.000001000.00000 101 D22 -0.04300 -0.00517 0.000001000.00000 102 D23 -0.00504 -0.02658 0.000001000.00000 103 D24 0.00052 -0.02804 0.000001000.00000 104 D25 -0.17202 0.10533 0.000001000.00000 105 D26 -0.16647 0.10388 0.000001000.00000 106 D27 -0.07529 0.03613 0.000001000.00000 107 D28 -0.09005 0.02641 0.000001000.00000 108 D29 0.01390 -0.00459 0.000001000.00000 109 D30 -0.00086 -0.01431 0.000001000.00000 110 D31 -0.14213 0.12320 0.000001000.00000 111 D32 -0.15689 0.11348 0.000001000.00000 112 D33 0.03290 -0.03141 0.000001000.00000 113 D34 0.03406 -0.01766 0.000001000.00000 114 D35 0.02745 -0.01390 0.000001000.00000 115 D36 0.10362 -0.10998 0.000001000.00000 116 D37 0.10479 -0.09623 0.000001000.00000 117 D38 0.09818 -0.09247 0.000001000.00000 118 D39 -0.04975 0.01638 0.000001000.00000 119 D40 -0.04858 0.03012 0.000001000.00000 120 D41 -0.05519 0.03389 0.000001000.00000 121 D42 0.00313 0.00213 0.000001000.00000 122 D43 -0.01459 -0.00142 0.000001000.00000 123 D44 -0.02454 -0.01509 0.000001000.00000 124 D45 0.00230 0.00946 0.000001000.00000 125 D46 -0.01542 0.00592 0.000001000.00000 126 D47 -0.02537 -0.00776 0.000001000.00000 127 D48 0.02358 -0.00983 0.000001000.00000 128 D49 0.00586 -0.01337 0.000001000.00000 129 D50 -0.00409 -0.02705 0.000001000.00000 130 D51 0.01745 -0.04120 0.000001000.00000 131 D52 0.03055 -0.02662 0.000001000.00000 132 D53 -0.01426 -0.00861 0.000001000.00000 133 D54 -0.00116 0.00596 0.000001000.00000 134 D55 0.14757 -0.12589 0.000001000.00000 135 D56 0.16067 -0.11132 0.000001000.00000 136 D57 -0.05992 0.04104 0.000001000.00000 137 D58 -0.04979 0.03264 0.000001000.00000 138 D59 -0.05727 0.05876 0.000001000.00000 139 D60 -0.17576 0.10846 0.000001000.00000 140 D61 -0.16563 0.10006 0.000001000.00000 141 D62 -0.17311 0.12618 0.000001000.00000 142 D63 -0.01617 -0.00916 0.000001000.00000 143 D64 -0.00603 -0.01756 0.000001000.00000 144 D65 -0.01351 0.00856 0.000001000.00000 145 D66 0.01460 0.00005 0.000001000.00000 146 D67 -0.04727 0.06127 0.000001000.00000 147 D68 -0.10337 0.00744 0.000001000.00000 148 D69 -0.00053 0.02564 0.000001000.00000 149 D70 0.00274 0.02517 0.000001000.00000 150 D71 0.04203 0.02872 0.000001000.00000 151 D72 0.04530 0.02825 0.000001000.00000 152 D73 0.16660 -0.09448 0.000001000.00000 153 D74 0.16987 -0.09495 0.000001000.00000 154 D75 0.12336 0.01615 0.000001000.00000 155 D76 0.12663 0.01568 0.000001000.00000 156 D77 0.01237 -0.00494 0.000001000.00000 157 D78 0.00237 -0.02543 0.000001000.00000 158 D79 0.02414 0.01059 0.000001000.00000 159 D80 0.01414 -0.00990 0.000001000.00000 160 D81 -0.06746 0.06224 0.000001000.00000 161 D82 -0.06053 0.03759 0.000001000.00000 162 D83 -0.05170 0.02591 0.000001000.00000 163 D84 0.04763 -0.01098 0.000001000.00000 164 D85 0.04615 -0.02622 0.000001000.00000 165 D86 0.05475 -0.02928 0.000001000.00000 166 D87 0.05595 0.01042 0.000001000.00000 167 D88 0.05446 -0.00482 0.000001000.00000 168 D89 0.06306 -0.00788 0.000001000.00000 169 D90 0.05001 0.01009 0.000001000.00000 170 D91 0.04852 -0.00514 0.000001000.00000 171 D92 0.05712 -0.00820 0.000001000.00000 172 D93 -0.00583 -0.04192 0.000001000.00000 173 D94 -0.00322 -0.04227 0.000001000.00000 174 D95 0.00661 0.04253 0.000001000.00000 175 D96 0.00219 0.04369 0.000001000.00000 RFO step: Lambda0=3.507424850D-05 Lambda=-1.26237668D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01852366 RMS(Int)= 0.00023271 Iteration 2 RMS(Cart)= 0.00026843 RMS(Int)= 0.00007965 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07000 -0.00057 0.00000 0.01595 0.01590 4.08589 R2 2.66333 0.00053 0.00000 -0.00279 -0.00280 2.66053 R3 2.06567 -0.00002 0.00000 -0.00019 -0.00019 2.06548 R4 2.81471 0.00005 0.00000 -0.00001 -0.00003 2.81468 R5 2.63288 0.00147 0.00000 -0.00056 -0.00057 2.63231 R6 2.08350 -0.00002 0.00000 -0.00005 -0.00005 2.08344 R7 2.81680 0.00027 0.00000 0.00047 0.00048 2.81728 R8 4.08333 -0.00064 0.00000 -0.00360 -0.00351 4.07982 R9 2.63223 0.00139 0.00000 -0.00065 -0.00065 2.63159 R10 2.08348 -0.00006 0.00000 -0.00057 -0.00057 2.08291 R11 2.81664 0.00025 0.00000 -0.00009 -0.00006 2.81658 R12 2.06537 -0.00017 0.00000 -0.00041 -0.00041 2.06496 R13 5.12358 0.00008 0.00000 0.08969 0.08957 5.21315 R14 2.81332 0.00023 0.00000 0.00029 0.00033 2.81365 R15 2.63960 -0.00061 0.00000 0.00077 0.00076 2.64036 R16 2.08003 -0.00004 0.00000 -0.00014 -0.00014 2.07989 R17 2.08007 -0.00002 0.00000 -0.00029 -0.00029 2.07978 R18 2.12787 -0.00004 0.00000 0.00070 0.00070 2.12857 R19 2.12118 -0.00029 0.00000 0.00047 0.00062 2.12180 R20 2.87782 0.00019 0.00000 0.00128 0.00131 2.87913 R21 2.12803 0.00001 0.00000 -0.00039 -0.00039 2.12764 R22 2.12108 -0.00002 0.00000 0.00056 0.00056 2.12164 R23 2.30673 0.00000 0.00000 -0.00009 -0.00009 2.30663 R24 2.66281 0.00006 0.00000 0.00017 0.00017 2.66298 R25 2.66230 0.00001 0.00000 0.00147 0.00143 2.66373 R26 2.30667 -0.00005 0.00000 -0.00023 -0.00023 2.30644 A1 1.88047 -0.00003 0.00000 -0.00642 -0.00647 1.87400 A2 1.55460 -0.00003 0.00000 -0.00978 -0.00978 1.54482 A3 1.73882 0.00017 0.00000 0.01841 0.01843 1.75725 A4 2.20002 0.00000 0.00000 0.00207 0.00196 2.20198 A5 1.86692 -0.00005 0.00000 0.00029 0.00038 1.86730 A6 2.10300 0.00000 0.00000 -0.00246 -0.00242 2.10057 A7 1.69333 -0.00009 0.00000 -0.00750 -0.00740 1.68593 A8 1.71010 0.00005 0.00000 0.00899 0.00896 1.71905 A9 1.65919 0.00006 0.00000 -0.01153 -0.01155 1.64763 A10 2.09352 0.00000 0.00000 -0.00205 -0.00204 2.09148 A11 2.09029 0.00002 0.00000 0.00789 0.00772 2.09801 A12 2.02915 -0.00002 0.00000 -0.00178 -0.00168 2.02747 A13 1.69597 -0.00014 0.00000 -0.01356 -0.01353 1.68244 A14 1.70622 0.00015 0.00000 0.00293 0.00295 1.70917 A15 1.65256 0.00007 0.00000 0.01207 0.01199 1.66456 A16 2.09476 -0.00009 0.00000 -0.00052 -0.00052 2.09424 A17 2.09165 0.00004 0.00000 -0.00059 -0.00057 2.09108 A18 2.02955 0.00002 0.00000 0.00078 0.00076 2.03031 A19 1.87444 0.00013 0.00000 0.00777 0.00772 1.88217 A20 2.20294 -0.00008 0.00000 -0.00165 -0.00173 2.20121 A21 1.73672 -0.00004 0.00000 0.00650 0.00632 1.74305 A22 1.86748 -0.00010 0.00000 0.00126 0.00114 1.86862 A23 1.55979 -0.00017 0.00000 -0.02779 -0.02784 1.53195 A24 1.72945 0.00027 0.00000 0.02399 0.02397 1.75341 A25 0.92394 -0.00012 0.00000 -0.02000 -0.01987 0.90407 A26 2.10401 0.00008 0.00000 0.00060 0.00077 2.10478 A27 2.53686 0.00030 0.00000 0.00636 0.00626 2.54312 A28 2.06202 -0.00003 0.00000 0.00289 0.00279 2.06481 A29 2.10751 0.00003 0.00000 -0.00137 -0.00133 2.10617 A30 2.10075 0.00001 0.00000 -0.00137 -0.00131 2.09944 A31 2.06269 -0.00006 0.00000 -0.00035 -0.00043 2.06226 A32 2.10701 0.00005 0.00000 0.00122 0.00126 2.10827 A33 2.10025 0.00003 0.00000 0.00023 0.00026 2.10051 A34 1.87690 0.00002 0.00000 -0.00452 -0.00437 1.87253 A35 1.92006 -0.00002 0.00000 0.00459 0.00461 1.92467 A36 1.98081 0.00004 0.00000 0.00137 0.00103 1.98183 A37 1.85896 -0.00003 0.00000 -0.00206 -0.00216 1.85680 A38 1.90447 -0.00002 0.00000 -0.00152 -0.00150 1.90297 A39 1.91818 0.00000 0.00000 0.00171 0.00194 1.92012 A40 1.37331 -0.00012 0.00000 -0.02817 -0.02815 1.34517 A41 1.98131 0.00001 0.00000 0.00053 0.00020 1.98151 A42 1.87530 0.00003 0.00000 0.00332 0.00343 1.87873 A43 1.92171 -0.00004 0.00000 -0.00256 -0.00246 1.91924 A44 1.90429 -0.00004 0.00000 0.00071 0.00078 1.90507 A45 1.91897 0.00001 0.00000 -0.00109 -0.00098 1.91798 A46 1.85760 0.00003 0.00000 -0.00086 -0.00091 1.85669 A47 2.35206 0.00002 0.00000 -0.00015 -0.00018 2.35188 A48 1.90304 -0.00001 0.00000 -0.00102 -0.00097 1.90207 A49 2.02804 -0.00001 0.00000 0.00115 0.00112 2.02916 A50 1.90288 0.00005 0.00000 -0.00061 -0.00064 1.90224 A51 2.35167 -0.00001 0.00000 0.00065 0.00066 2.35233 A52 2.02860 -0.00004 0.00000 -0.00005 -0.00003 2.02856 A53 1.88436 0.00011 0.00000 0.00007 0.00005 1.88442 D1 -1.01040 -0.00001 0.00000 0.00317 0.00312 -1.00728 D2 -3.13415 0.00000 0.00000 0.00502 0.00499 -3.12916 D3 1.09914 0.00000 0.00000 0.00764 0.00758 1.10672 D4 3.04238 0.00000 0.00000 0.00624 0.00619 3.04856 D5 0.91863 0.00001 0.00000 0.00809 0.00805 0.92668 D6 -1.13127 0.00001 0.00000 0.01072 0.01064 -1.12062 D7 0.93407 -0.00001 0.00000 0.00906 0.00906 0.94313 D8 -1.18968 0.00000 0.00000 0.01092 0.01093 -1.17875 D9 3.04361 0.00000 0.00000 0.01354 0.01352 3.05713 D10 0.00889 -0.00006 0.00000 -0.00500 -0.00502 0.00387 D11 -1.77879 0.00009 0.00000 0.02640 0.02645 -1.75234 D12 1.85195 0.00026 0.00000 0.02562 0.02568 1.87763 D13 1.79319 -0.00013 0.00000 -0.02221 -0.02230 1.77089 D14 0.00550 0.00002 0.00000 0.00918 0.00917 0.01468 D15 0.88857 -0.00013 0.00000 -0.01087 -0.01084 0.87773 D16 -2.64694 0.00019 0.00000 0.00841 0.00840 -2.63854 D17 -1.84694 -0.00021 0.00000 -0.02324 -0.02329 -1.87024 D18 2.64856 -0.00006 0.00000 0.00816 0.00818 2.65673 D19 -2.75156 -0.00021 0.00000 -0.01189 -0.01183 -2.76339 D20 -0.00389 0.00010 0.00000 0.00738 0.00741 0.00352 D21 -1.94426 -0.00007 0.00000 -0.00536 -0.00541 -1.94967 D22 1.20715 -0.00002 0.00000 -0.00384 -0.00388 1.20328 D23 0.01085 -0.00005 0.00000 -0.00495 -0.00495 0.00590 D24 -3.12093 -0.00001 0.00000 -0.00343 -0.00341 -3.12434 D25 2.68722 -0.00013 0.00000 -0.00441 -0.00444 2.68279 D26 -0.44455 -0.00009 0.00000 -0.00289 -0.00290 -0.44745 D27 1.14836 0.00004 0.00000 -0.00242 -0.00241 1.14594 D28 -1.82190 -0.00002 0.00000 -0.00323 -0.00324 -1.82514 D29 2.95371 0.00003 0.00000 0.00302 0.00306 2.95677 D30 -0.01654 -0.00002 0.00000 0.00221 0.00223 -0.01431 D31 -0.59620 0.00002 0.00000 0.01385 0.01396 -0.58224 D32 2.71673 -0.00004 0.00000 0.01304 0.01313 2.72986 D33 -1.19150 0.00005 0.00000 -0.02963 -0.02963 -1.22114 D34 2.98453 0.00006 0.00000 -0.03315 -0.03313 2.95140 D35 0.96834 0.00004 0.00000 -0.03264 -0.03266 0.93568 D36 0.57253 -0.00002 0.00000 -0.04372 -0.04377 0.52876 D37 -1.53462 0.00000 0.00000 -0.04725 -0.04726 -1.58189 D38 2.73237 -0.00003 0.00000 -0.04674 -0.04680 2.68557 D39 -2.96280 -0.00003 0.00000 -0.03345 -0.03344 -2.99624 D40 1.21323 -0.00001 0.00000 -0.03697 -0.03693 1.17630 D41 -0.80296 -0.00004 0.00000 -0.03646 -0.03647 -0.83943 D42 0.99427 0.00016 0.00000 0.00942 0.00947 1.00374 D43 -3.05472 0.00004 0.00000 -0.00137 -0.00137 -3.05609 D44 -0.94521 0.00012 0.00000 -0.00377 -0.00399 -0.94920 D45 3.11904 0.00007 0.00000 0.00633 0.00641 3.12545 D46 -0.92996 -0.00005 0.00000 -0.00446 -0.00442 -0.93438 D47 1.17956 0.00003 0.00000 -0.00686 -0.00704 1.17251 D48 -1.11582 0.00013 0.00000 0.00998 0.01011 -1.10572 D49 1.11837 0.00001 0.00000 -0.00081 -0.00073 1.11764 D50 -3.05530 0.00009 0.00000 -0.00322 -0.00335 -3.05865 D51 -1.14452 -0.00003 0.00000 -0.01348 -0.01347 -1.15799 D52 1.82355 0.00007 0.00000 -0.00628 -0.00622 1.81733 D53 -2.94726 -0.00010 0.00000 -0.00836 -0.00842 -2.95568 D54 0.02080 0.00001 0.00000 -0.00116 -0.00118 0.01963 D55 0.59416 -0.00003 0.00000 -0.00761 -0.00767 0.58649 D56 -2.72096 0.00008 0.00000 -0.00042 -0.00042 -2.72139 D57 -2.97758 -0.00012 0.00000 -0.03596 -0.03603 -3.01361 D58 -0.95974 -0.00015 0.00000 -0.03851 -0.03862 -0.99836 D59 1.19743 -0.00014 0.00000 -0.03176 -0.03176 1.16567 D60 1.54220 0.00000 0.00000 -0.02724 -0.02729 1.51491 D61 -2.72316 -0.00004 0.00000 -0.02979 -0.02987 -2.75303 D62 -0.56598 -0.00002 0.00000 -0.02304 -0.02302 -0.58900 D63 -1.21403 0.00009 0.00000 -0.02624 -0.02629 -1.24032 D64 0.80381 0.00006 0.00000 -0.02879 -0.02888 0.77493 D65 2.96098 0.00007 0.00000 -0.02205 -0.02203 2.93896 D66 1.24067 0.00007 0.00000 -0.00955 -0.00947 1.23120 D67 -2.79749 0.00004 0.00000 -0.00935 -0.00924 -2.80673 D68 -1.19913 -0.00018 0.00000 -0.04130 -0.04125 -1.24038 D69 3.12622 -0.00012 0.00000 -0.01038 -0.01043 3.11579 D70 -0.00427 -0.00012 0.00000 -0.00755 -0.00758 -0.01185 D71 -1.21195 0.00010 0.00000 0.00781 0.00794 -1.20402 D72 1.94075 0.00009 0.00000 0.01065 0.01078 1.95153 D73 0.44043 0.00008 0.00000 -0.01033 -0.01029 0.43014 D74 -2.69006 0.00008 0.00000 -0.00750 -0.00745 -2.69751 D75 -0.74395 0.00017 0.00000 0.02376 0.02367 -0.72028 D76 2.40875 0.00016 0.00000 0.02659 0.02651 2.43526 D77 0.00009 0.00002 0.00000 0.01115 0.01121 0.01131 D78 -2.96867 -0.00009 0.00000 0.00388 0.00390 -2.96477 D79 2.97104 0.00007 0.00000 0.01196 0.01204 2.98307 D80 0.00228 -0.00003 0.00000 0.00469 0.00472 0.00699 D81 0.72544 -0.00004 0.00000 0.01174 0.01144 0.73689 D82 2.75457 -0.00004 0.00000 0.00760 0.00743 2.76200 D83 -1.46782 -0.00008 0.00000 0.00552 0.00545 -1.46237 D84 -0.00416 0.00002 0.00000 0.04492 0.04492 0.04076 D85 2.08659 0.00004 0.00000 0.04997 0.04994 2.13653 D86 -2.16549 0.00005 0.00000 0.04873 0.04875 -2.11674 D87 -2.09673 -0.00002 0.00000 0.05083 0.05084 -2.04589 D88 -0.00599 -0.00001 0.00000 0.05589 0.05587 0.04988 D89 2.02512 0.00001 0.00000 0.05464 0.05467 2.07980 D90 2.15405 0.00002 0.00000 0.05323 0.05321 2.20726 D91 -2.03839 0.00004 0.00000 0.05828 0.05824 -1.98015 D92 -0.00728 0.00005 0.00000 0.05704 0.05704 0.04976 D93 0.01108 0.00009 0.00000 0.00442 0.00445 0.01553 D94 -3.12172 0.00009 0.00000 0.00667 0.00671 -3.11502 D95 -0.01351 -0.00003 0.00000 0.00020 0.00018 -0.01333 D96 3.12031 -0.00006 0.00000 -0.00100 -0.00103 3.11928 Item Value Threshold Converged? Maximum Force 0.001470 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.091535 0.001800 NO RMS Displacement 0.018523 0.001200 NO Predicted change in Energy=-4.981029D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277965 6.736483 -2.730154 2 6 0 -0.423670 8.000257 -1.122196 3 6 0 0.012999 5.527793 -0.089226 4 6 0 0.507040 5.456803 -2.189690 5 1 0 1.039225 7.488989 -2.951238 6 1 0 1.476937 5.042427 -1.903940 7 6 0 -1.528158 7.224008 -0.778873 8 6 0 -1.304196 5.948720 -0.253800 9 1 0 0.228574 4.474419 0.153350 10 1 0 -0.564497 8.930988 -1.696164 11 6 0 1.067999 6.517864 0.268880 12 1 0 1.076773 6.606283 1.391763 13 1 0 2.080178 6.131854 -0.026390 14 6 0 0.839027 7.897195 -0.336334 15 1 0 0.789577 8.659793 0.490499 16 1 0 1.714590 8.182742 -0.978484 17 1 0 -2.140703 5.244922 -0.126580 18 1 0 -2.544427 7.536670 -1.063170 19 6 0 -0.577625 4.569496 -2.692743 20 6 0 -0.952294 6.642656 -3.564516 21 8 0 -0.849883 3.386721 -2.563019 22 8 0 -1.445120 5.323224 -3.508315 23 8 0 -1.582830 7.424913 -4.257446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.162162 0.000000 3 C 2.916443 2.714919 0.000000 4 C 1.407892 2.911172 2.158950 0.000000 5 H 1.093005 2.397259 3.618085 2.234493 0.000000 6 H 2.233829 3.601693 2.381571 1.092731 2.697053 7 C 2.703194 1.392956 2.393308 3.042277 3.373550 8 C 3.042390 2.395463 1.392576 2.696336 3.891044 9 H 3.665238 3.805782 1.102231 2.555867 4.402642 10 H 2.568020 1.102511 3.807556 3.669021 2.495294 11 C 3.109044 2.521439 1.490471 2.735889 3.363491 12 H 4.200625 3.242604 2.118510 3.804301 4.431956 13 H 3.305131 3.310736 2.154546 2.758681 3.388234 14 C 2.718900 1.490840 2.521398 3.082313 2.654135 15 H 3.785957 2.123144 3.278502 4.185974 3.643989 16 H 2.687732 2.150839 3.276422 3.218064 2.197537 17 H 3.853999 3.395781 2.172521 3.363311 4.809000 18 H 3.374171 2.171637 3.394787 3.860874 4.050881 19 C 2.330079 3.776301 2.836454 1.488918 3.347308 20 C 1.489463 2.843845 3.775228 2.329388 2.249120 21 O 3.538486 4.852046 3.383550 2.503169 4.532996 22 O 2.360478 3.728731 3.722651 2.359565 3.342581 23 O 2.503820 3.391824 4.849721 3.537885 2.930096 6 7 8 9 10 6 H 0.000000 7 C 3.880163 0.000000 8 C 3.358427 1.397219 0.000000 9 H 2.472546 3.393433 2.165345 0.000000 10 H 4.396764 2.164219 3.394332 4.889854 0.000000 11 C 2.658061 2.887292 2.494880 2.212159 3.514200 12 H 3.669801 3.446580 2.968043 2.607288 4.199204 13 H 2.252986 3.844362 3.396946 2.491553 4.197332 14 C 3.318738 2.500517 2.897718 3.511103 2.210824 15 H 4.392168 3.007437 3.505392 4.236242 2.586224 16 H 3.282458 3.387392 3.824799 4.152223 2.503831 17 H 4.035757 2.171977 1.100574 2.507092 4.305242 18 H 4.806195 1.100629 2.171368 4.306604 2.502984 19 C 2.251022 3.407762 2.894583 2.959602 4.473919 20 C 3.349539 2.903342 3.400915 4.462984 2.979529 21 O 2.930843 4.285791 3.478899 3.118465 5.618877 22 O 3.345338 3.327120 3.317073 4.114549 4.132233 23 O 4.536233 3.484798 4.276209 5.607292 3.140928 11 12 13 14 15 11 C 0.000000 12 H 1.126393 0.000000 13 H 1.122807 1.800851 0.000000 14 C 1.523571 2.170092 2.180126 0.000000 15 H 2.171288 2.260898 2.885013 1.125901 0.000000 16 H 2.178489 2.917208 2.290475 1.122722 1.800316 17 H 3.474556 3.809308 4.314224 3.994664 4.541880 18 H 3.982705 4.472740 4.943217 3.479372 3.845890 19 C 3.908379 4.854763 4.076067 4.316613 5.360298 20 C 4.334983 5.355664 4.687765 3.899212 4.852433 21 O 4.637023 5.451412 4.749264 5.306121 6.310078 22 O 4.691496 5.658352 5.020499 4.680183 5.667193 23 O 5.323275 6.297397 5.743820 4.632878 5.449424 16 17 18 19 20 16 H 0.000000 17 H 4.921363 0.000000 18 H 4.308574 2.508447 0.000000 19 C 4.609608 3.079709 3.915092 0.000000 20 C 4.021405 3.896843 3.096915 2.279991 0.000000 21 O 5.664724 3.324961 4.726849 1.220618 3.408019 22 O 4.955871 3.453418 3.476572 1.409189 1.409587 23 O 4.711568 4.704003 3.337748 3.407660 1.220514 21 22 23 21 O 0.000000 22 O 2.235606 0.000000 23 O 4.440191 2.235455 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 0.279766 -0.706977 -1.017286 2 6 0 -1.309313 -1.359905 0.295521 3 6 0 -1.308913 1.355013 0.297985 4 6 0 0.273985 0.700903 -1.016412 5 1 0 -0.135659 -1.353190 -1.794777 6 1 0 -0.158224 1.343757 -1.787122 7 6 0 -0.855620 -0.701099 1.435900 8 6 0 -0.848530 0.696102 1.435153 9 1 0 -1.156259 2.441360 0.190928 10 1 0 -1.164987 -2.448482 0.197035 11 6 0 -2.413386 0.760192 -0.506893 12 1 0 -3.383583 1.108045 -0.052493 13 1 0 -2.391897 1.163132 -1.554687 14 6 0 -2.395161 -0.763037 -0.533506 15 1 0 -3.376546 -1.151103 -0.141154 16 1 0 -2.312031 -1.125633 -1.592807 17 1 0 -0.347012 1.250101 2.243129 18 1 0 -0.365070 -1.258275 2.248490 19 6 0 1.467318 1.142233 -0.243068 20 6 0 1.474867 -1.137743 -0.239679 21 8 0 1.951329 2.224613 0.046923 22 8 0 2.159620 0.005457 0.219826 23 8 0 1.964199 -2.215545 0.057897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2589162 0.8549516 0.6486680 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4224150843 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514414316444E-01 A.U. after 14 cycles Convg = 0.3838D-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 -0.000267490 0.000517140 -0.000707405 2 6 -0.000105420 -0.000040001 0.000204754 3 6 0.000073950 -0.000319297 -0.000000951 4 6 0.001007063 -0.000449765 0.000415532 5 1 0.000011332 0.000022842 -0.000073651 6 1 0.000447263 -0.000251303 -0.000610891 7 6 -0.000108306 0.000186407 -0.000028043 8 6 -0.000494280 0.000492582 0.000377777 9 1 0.000034170 -0.000078883 0.000210097 10 1 0.000183505 -0.000149338 -0.000184941 11 6 0.000082494 0.000378712 0.000086512 12 1 0.000089456 0.000000233 -0.000033320 13 1 -0.000510537 0.000090878 -0.000252502 14 6 -0.000030308 -0.000471461 0.000051311 15 1 -0.000165728 -0.000156504 0.000064328 16 1 0.000056559 0.000133182 0.000213376 17 1 -0.000004505 -0.000004914 0.000006033 18 1 -0.000021151 0.000014572 -0.000030470 19 6 -0.000309392 0.000223273 -0.000144876 20 6 -0.000157725 -0.000390628 0.000297540 21 8 -0.000111457 0.000267831 0.000074460 22 8 0.000290083 0.000126894 -0.000065369 23 8 0.000010422 -0.000142451 0.000130698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007063 RMS 0.000278857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000526700 RMS 0.000126582 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03695 -0.00002 0.00356 0.00627 0.00742 Eigenvalues --- 0.00944 0.01018 0.01066 0.01201 0.01511 Eigenvalues --- 0.01668 0.01975 0.02060 0.02197 0.02359 Eigenvalues --- 0.02517 0.02784 0.02961 0.03057 0.03334 Eigenvalues --- 0.03381 0.03533 0.03679 0.03957 0.04070 Eigenvalues --- 0.04556 0.04704 0.04795 0.05840 0.07695 Eigenvalues --- 0.08001 0.08405 0.09988 0.10552 0.10822 Eigenvalues --- 0.11091 0.12745 0.14701 0.15443 0.22496 Eigenvalues --- 0.28003 0.28434 0.28983 0.30845 0.31919 Eigenvalues --- 0.31993 0.32873 0.34035 0.34263 0.34680 Eigenvalues --- 0.35190 0.35898 0.36091 0.36250 0.36688 Eigenvalues --- 0.37915 0.39840 0.44304 0.46381 0.54830 Eigenvalues --- 0.62897 1.16854 1.177711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R8 D13 D11 D55 1 0.58693 0.50789 -0.13667 0.13348 -0.12597 D16 D62 D31 D18 D32 1 -0.12540 0.12539 0.12397 0.11899 0.11431 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.35436 0.58693 0.00007 -0.03695 2 R2 0.06011 -0.10350 -0.00008 -0.00002 3 R3 0.01054 -0.00492 -0.00033 0.00356 4 R4 0.00532 0.01169 0.00001 0.00627 5 R5 0.04888 -0.09922 -0.00010 0.00742 6 R6 0.00600 -0.00115 -0.00001 0.00944 7 R7 0.01915 -0.01326 0.00011 0.01018 8 R8 -0.46638 0.50789 0.00005 0.01066 9 R9 0.04884 -0.10293 0.00058 0.01201 10 R10 0.00603 -0.00065 0.00038 0.01511 11 R11 0.02403 -0.01261 0.00013 0.01668 12 R12 0.01057 -0.00517 -0.00002 0.01975 13 R13 0.05446 0.09098 0.00007 0.02060 14 R14 0.00450 0.01480 -0.00051 0.02197 15 R15 -0.03116 0.10924 -0.00018 0.02359 16 R16 -0.00228 -0.00068 -0.00010 0.02517 17 R17 -0.00228 -0.00065 0.00007 0.02784 18 R18 -0.00188 0.00169 -0.00011 0.02961 19 R19 0.00703 -0.00401 0.00027 0.03057 20 R20 0.00136 0.00235 -0.00023 0.03334 21 R21 -0.00239 0.00119 0.00014 0.03381 22 R22 -0.00137 -0.00041 0.00004 0.03533 23 R23 0.00056 -0.00480 0.00009 0.03679 24 R24 -0.00126 -0.00138 0.00007 0.03957 25 R25 -0.00075 0.00198 0.00050 0.04070 26 R26 0.00058 -0.00466 0.00013 0.04556 27 A1 0.01902 -0.03237 -0.00004 0.04704 28 A2 0.07530 -0.10205 0.00005 0.04795 29 A3 0.06644 0.01897 0.00005 0.05840 30 A4 -0.04723 0.04362 -0.00002 0.07695 31 A5 -0.01113 0.01562 -0.00011 0.08001 32 A6 -0.02342 0.00324 0.00007 0.08405 33 A7 0.04652 -0.04221 -0.00008 0.09988 34 A8 0.05478 -0.01508 -0.00010 0.10552 35 A9 0.04168 -0.05864 0.00002 0.10822 36 A10 -0.01647 0.01437 -0.00010 0.11091 37 A11 -0.03663 0.03096 0.00002 0.12745 38 A12 -0.00210 -0.00056 0.00001 0.14701 39 A13 0.06205 -0.03023 -0.00009 0.15443 40 A14 -0.00088 -0.01552 -0.00066 0.22496 41 A15 0.08727 -0.06179 0.00000 0.28003 42 A16 -0.01449 0.01742 -0.00006 0.28434 43 A17 -0.04717 0.02842 -0.00013 0.28983 44 A18 0.00374 -0.00413 -0.00008 0.30845 45 A19 0.01198 -0.00348 -0.00005 0.31919 46 A20 -0.04444 0.03587 -0.00018 0.31993 47 A21 -0.01733 0.01538 -0.00011 0.32873 48 A22 -0.00812 0.01457 -0.00013 0.34035 49 A23 0.07263 -0.10826 0.00010 0.34263 50 A24 0.07754 0.00568 -0.00002 0.34680 51 A25 0.04701 -0.06720 -0.00027 0.35190 52 A26 -0.02817 0.00597 0.00037 0.35898 53 A27 0.08697 -0.04098 -0.00008 0.36091 54 A28 -0.01786 0.01708 -0.00026 0.36250 55 A29 -0.00459 0.02123 0.00003 0.36688 56 A30 0.02449 -0.03631 -0.00027 0.37915 57 A31 -0.01788 0.01503 -0.00043 0.39840 58 A32 -0.00537 0.02296 0.00023 0.44304 59 A33 0.02490 -0.03528 -0.00030 0.46381 60 A34 -0.00101 -0.02195 0.00012 0.54830 61 A35 0.01542 -0.00399 0.00009 0.62897 62 A36 -0.01936 0.02683 -0.00008 1.16854 63 A37 0.00278 0.00470 -0.00032 1.17771 64 A38 0.00832 -0.01535 0.000001000.00000 65 A39 -0.00467 0.00742 0.000001000.00000 66 A40 -0.11272 0.09568 0.000001000.00000 67 A41 -0.01495 0.01055 0.000001000.00000 68 A42 0.00396 -0.01220 0.000001000.00000 69 A43 0.00076 0.00563 0.000001000.00000 70 A44 0.00434 -0.00943 0.000001000.00000 71 A45 0.00370 0.00410 0.000001000.00000 72 A46 0.00339 0.00019 0.000001000.00000 73 A47 -0.00359 0.00165 0.000001000.00000 74 A48 0.00490 -0.00984 0.000001000.00000 75 A49 -0.00134 0.00819 0.000001000.00000 76 A50 0.00627 -0.01010 0.000001000.00000 77 A51 -0.00427 0.00323 0.000001000.00000 78 A52 -0.00204 0.00688 0.000001000.00000 79 A53 0.00819 -0.00956 0.000001000.00000 80 D1 0.02262 -0.00721 0.000001000.00000 81 D2 0.01577 -0.00827 0.000001000.00000 82 D3 0.00028 0.00696 0.000001000.00000 83 D4 0.04088 -0.00880 0.000001000.00000 84 D5 0.03403 -0.00986 0.000001000.00000 85 D6 0.01854 0.00537 0.000001000.00000 86 D7 0.04402 0.00715 0.000001000.00000 87 D8 0.03717 0.00608 0.000001000.00000 88 D9 0.02168 0.02132 0.000001000.00000 89 D10 -0.01037 0.00421 0.000001000.00000 90 D11 -0.09539 0.13348 0.000001000.00000 91 D12 0.07896 0.01548 0.000001000.00000 92 D13 0.08266 -0.13667 0.000001000.00000 93 D14 -0.00235 -0.00740 0.000001000.00000 94 D15 0.06224 -0.09643 0.000001000.00000 95 D16 0.17199 -0.12540 0.000001000.00000 96 D17 -0.08856 -0.01028 0.000001000.00000 97 D18 -0.17358 0.11899 0.000001000.00000 98 D19 -0.10898 0.02996 0.000001000.00000 99 D20 0.00077 0.00099 0.000001000.00000 100 D21 -0.04882 -0.00388 0.000001000.00000 101 D22 -0.04347 -0.00513 0.000001000.00000 102 D23 -0.00465 -0.02654 0.000001000.00000 103 D24 0.00070 -0.02778 0.000001000.00000 104 D25 -0.17238 0.10461 0.000001000.00000 105 D26 -0.16703 0.10336 0.000001000.00000 106 D27 -0.07439 0.03584 0.000001000.00000 107 D28 -0.09030 0.02618 0.000001000.00000 108 D29 0.01484 -0.00436 0.000001000.00000 109 D30 -0.00106 -0.01402 0.000001000.00000 110 D31 -0.14400 0.12397 0.000001000.00000 111 D32 -0.15990 0.11431 0.000001000.00000 112 D33 0.03525 -0.03201 0.000001000.00000 113 D34 0.03646 -0.01827 0.000001000.00000 114 D35 0.02985 -0.01470 0.000001000.00000 115 D36 0.10826 -0.11129 0.000001000.00000 116 D37 0.10947 -0.09755 0.000001000.00000 117 D38 0.10286 -0.09398 0.000001000.00000 118 D39 -0.04778 0.01546 0.000001000.00000 119 D40 -0.04657 0.02921 0.000001000.00000 120 D41 -0.05318 0.03278 0.000001000.00000 121 D42 0.00277 0.00184 0.000001000.00000 122 D43 -0.01510 -0.00114 0.000001000.00000 123 D44 -0.02487 -0.01545 0.000001000.00000 124 D45 0.00204 0.00944 0.000001000.00000 125 D46 -0.01584 0.00646 0.000001000.00000 126 D47 -0.02561 -0.00785 0.000001000.00000 127 D48 0.02371 -0.01032 0.000001000.00000 128 D49 0.00583 -0.01330 0.000001000.00000 129 D50 -0.00394 -0.02761 0.000001000.00000 130 D51 0.01888 -0.04144 0.000001000.00000 131 D52 0.03243 -0.02649 0.000001000.00000 132 D53 -0.01484 -0.00875 0.000001000.00000 133 D54 -0.00129 0.00620 0.000001000.00000 134 D55 0.14839 -0.12597 0.000001000.00000 135 D56 0.16193 -0.11101 0.000001000.00000 136 D57 -0.05790 0.04088 0.000001000.00000 137 D58 -0.04713 0.03215 0.000001000.00000 138 D59 -0.05565 0.05868 0.000001000.00000 139 D60 -0.17334 0.10760 0.000001000.00000 140 D61 -0.16258 0.09887 0.000001000.00000 141 D62 -0.17110 0.12539 0.000001000.00000 142 D63 -0.01239 -0.00992 0.000001000.00000 143 D64 -0.00162 -0.01866 0.000001000.00000 144 D65 -0.01014 0.00787 0.000001000.00000 145 D66 0.01485 -0.00011 0.000001000.00000 146 D67 -0.04857 0.06176 0.000001000.00000 147 D68 -0.10324 0.00708 0.000001000.00000 148 D69 -0.00003 0.02523 0.000001000.00000 149 D70 0.00334 0.02486 0.000001000.00000 150 D71 0.04214 0.02851 0.000001000.00000 151 D72 0.04550 0.02813 0.000001000.00000 152 D73 0.16863 -0.09479 0.000001000.00000 153 D74 0.17199 -0.09516 0.000001000.00000 154 D75 0.12368 0.01617 0.000001000.00000 155 D76 0.12704 0.01580 0.000001000.00000 156 D77 0.01079 -0.00415 0.000001000.00000 157 D78 0.00028 -0.02477 0.000001000.00000 158 D79 0.02371 0.01127 0.000001000.00000 159 D80 0.01320 -0.00935 0.000001000.00000 160 D81 -0.06962 0.06367 0.000001000.00000 161 D82 -0.06144 0.03833 0.000001000.00000 162 D83 -0.05244 0.02669 0.000001000.00000 163 D84 0.04289 -0.00907 0.000001000.00000 164 D85 0.04121 -0.02433 0.000001000.00000 165 D86 0.04989 -0.02721 0.000001000.00000 166 D87 0.05084 0.01215 0.000001000.00000 167 D88 0.04916 -0.00311 0.000001000.00000 168 D89 0.05784 -0.00598 0.000001000.00000 169 D90 0.04533 0.01115 0.000001000.00000 170 D91 0.04365 -0.00411 0.000001000.00000 171 D92 0.05233 -0.00698 0.000001000.00000 172 D93 -0.00611 -0.04169 0.000001000.00000 173 D94 -0.00342 -0.04196 0.000001000.00000 174 D95 0.00663 0.04221 0.000001000.00000 175 D96 0.00237 0.04320 0.000001000.00000 RFO step: Lambda0=1.249849966D-07 Lambda=-1.49665076D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04747944 RMS(Int)= 0.00161720 Iteration 2 RMS(Cart)= 0.00188826 RMS(Int)= 0.00057292 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00057292 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08589 0.00021 0.00000 -0.00266 -0.00280 4.08309 R2 2.66053 0.00036 0.00000 0.00112 0.00008 2.66061 R3 2.06548 0.00004 0.00000 -0.00026 -0.00026 2.06522 R4 2.81468 -0.00014 0.00000 -0.00130 -0.00131 2.81337 R5 2.63231 -0.00003 0.00000 -0.00009 0.00008 2.63238 R6 2.08344 -0.00005 0.00000 -0.00038 -0.00038 2.08306 R7 2.81728 0.00004 0.00000 -0.00031 0.00033 2.81761 R8 4.07982 0.00051 0.00000 -0.01217 -0.01248 4.06734 R9 2.63159 0.00053 0.00000 -0.00069 -0.00066 2.63093 R10 2.08291 0.00013 0.00000 0.00062 0.00062 2.08354 R11 2.81658 -0.00002 0.00000 0.00309 0.00296 2.81954 R12 2.06496 0.00033 0.00000 0.00038 0.00038 2.06534 R13 5.21315 -0.00018 0.00000 -0.16329 -0.16406 5.04909 R14 2.81365 -0.00001 0.00000 0.00226 0.00204 2.81569 R15 2.64036 -0.00006 0.00000 -0.00033 -0.00012 2.64025 R16 2.07989 0.00003 0.00000 -0.00007 -0.00007 2.07982 R17 2.07978 0.00001 0.00000 0.00038 0.00038 2.08016 R18 2.12857 -0.00003 0.00000 -0.00148 -0.00148 2.12710 R19 2.12180 -0.00007 0.00000 0.00196 0.00368 2.12548 R20 2.87913 -0.00034 0.00000 -0.00014 0.00033 2.87946 R21 2.12764 -0.00005 0.00000 0.00083 0.00083 2.12847 R22 2.12164 -0.00004 0.00000 -0.00112 -0.00112 2.12052 R23 2.30663 -0.00023 0.00000 -0.00012 -0.00012 2.30652 R24 2.66298 -0.00021 0.00000 -0.00087 -0.00062 2.66236 R25 2.66373 -0.00030 0.00000 0.00043 0.00081 2.66454 R26 2.30644 -0.00017 0.00000 0.00019 0.00019 2.30663 A1 1.87400 -0.00004 0.00000 0.00843 0.00705 1.88105 A2 1.54482 0.00003 0.00000 0.00928 0.00937 1.55419 A3 1.75725 0.00002 0.00000 -0.03149 -0.03016 1.72709 A4 2.20198 -0.00002 0.00000 -0.00021 -0.00022 2.20176 A5 1.86730 -0.00010 0.00000 0.00108 0.00103 1.86833 A6 2.10057 0.00011 0.00000 0.00460 0.00461 2.10518 A7 1.68593 0.00024 0.00000 0.00876 0.00923 1.69516 A8 1.71905 -0.00017 0.00000 -0.01014 -0.01009 1.70897 A9 1.64763 -0.00005 0.00000 0.01008 0.00942 1.65705 A10 2.09148 -0.00006 0.00000 0.00415 0.00419 2.09567 A11 2.09801 -0.00007 0.00000 -0.01173 -0.01226 2.08575 A12 2.02747 0.00011 0.00000 0.00404 0.00457 2.03204 A13 1.68244 0.00020 0.00000 -0.00016 -0.00003 1.68240 A14 1.70917 0.00003 0.00000 0.00559 0.00617 1.71534 A15 1.66456 -0.00011 0.00000 -0.01337 -0.01425 1.65031 A16 2.09424 0.00008 0.00000 -0.00287 -0.00277 2.09147 A17 2.09108 -0.00015 0.00000 0.00981 0.00996 2.10104 A18 2.03031 0.00002 0.00000 -0.00385 -0.00406 2.02625 A19 1.88217 -0.00009 0.00000 -0.00740 -0.00741 1.87476 A20 2.20121 0.00005 0.00000 0.00303 0.00286 2.20408 A21 1.74305 -0.00001 0.00000 -0.05433 -0.05562 1.68742 A22 1.86862 -0.00012 0.00000 -0.00183 -0.00115 1.86747 A23 1.53195 0.00022 0.00000 -0.00440 -0.00504 1.52691 A24 1.75341 -0.00003 0.00000 0.02257 0.02335 1.77677 A25 0.90407 0.00023 0.00000 0.01741 0.01932 0.92339 A26 2.10478 0.00001 0.00000 -0.00568 -0.00629 2.09849 A27 2.54312 0.00001 0.00000 0.06475 0.06555 2.60867 A28 2.06481 0.00001 0.00000 -0.00237 -0.00280 2.06201 A29 2.10617 -0.00001 0.00000 0.00208 0.00226 2.10843 A30 2.09944 0.00001 0.00000 0.00045 0.00069 2.10013 A31 2.06226 -0.00005 0.00000 0.00280 0.00224 2.06450 A32 2.10827 0.00002 0.00000 -0.00217 -0.00187 2.10640 A33 2.10051 0.00002 0.00000 -0.00119 -0.00092 2.09959 A34 1.87253 -0.00003 0.00000 0.00705 0.00779 1.88031 A35 1.92467 -0.00003 0.00000 -0.00588 -0.00588 1.91879 A36 1.98183 0.00003 0.00000 0.00101 -0.00118 1.98065 A37 1.85680 0.00003 0.00000 0.00170 0.00115 1.85795 A38 1.90297 -0.00001 0.00000 0.00186 0.00231 1.90528 A39 1.92012 0.00000 0.00000 -0.00524 -0.00366 1.91646 A40 1.34517 0.00017 0.00000 0.05343 0.05256 1.39773 A41 1.98151 0.00012 0.00000 0.00093 -0.00097 1.98054 A42 1.87873 -0.00005 0.00000 -0.00664 -0.00597 1.87276 A43 1.91924 0.00004 0.00000 0.00401 0.00449 1.92373 A44 1.90507 -0.00007 0.00000 -0.00185 -0.00142 1.90364 A45 1.91798 -0.00007 0.00000 0.00090 0.00157 1.91956 A46 1.85669 0.00002 0.00000 0.00256 0.00228 1.85898 A47 2.35188 0.00007 0.00000 -0.00156 -0.00130 2.35058 A48 1.90207 0.00003 0.00000 0.00073 0.00020 1.90228 A49 2.02916 -0.00010 0.00000 0.00082 0.00108 2.03024 A50 1.90224 0.00010 0.00000 0.00014 -0.00007 1.90218 A51 2.35233 0.00003 0.00000 -0.00024 -0.00014 2.35219 A52 2.02856 -0.00012 0.00000 0.00010 0.00021 2.02877 A53 1.88442 0.00009 0.00000 -0.00019 -0.00012 1.88430 D1 -1.00728 -0.00010 0.00000 0.05046 0.05041 -0.95687 D2 -3.12916 -0.00007 0.00000 0.04630 0.04614 -3.08302 D3 1.10672 -0.00014 0.00000 0.04173 0.04121 1.14793 D4 3.04856 -0.00009 0.00000 0.04544 0.04550 3.09407 D5 0.92668 -0.00005 0.00000 0.04129 0.04123 0.96791 D6 -1.12062 -0.00013 0.00000 0.03671 0.03631 -1.08432 D7 0.94313 -0.00021 0.00000 0.04143 0.04141 0.98454 D8 -1.17875 -0.00018 0.00000 0.03727 0.03713 -1.14162 D9 3.05713 -0.00025 0.00000 0.03270 0.03221 3.08934 D10 0.00387 0.00008 0.00000 -0.05748 -0.05742 -0.05355 D11 -1.75234 -0.00017 0.00000 -0.04712 -0.04613 -1.79847 D12 1.87763 -0.00004 0.00000 -0.03585 -0.03462 1.84300 D13 1.77089 0.00008 0.00000 -0.03850 -0.03936 1.73153 D14 0.01468 -0.00017 0.00000 -0.02814 -0.02807 -0.01340 D15 0.87773 0.00010 0.00000 -0.05080 -0.05092 0.82681 D16 -2.63854 -0.00004 0.00000 -0.01687 -0.01657 -2.65510 D17 -1.87024 0.00011 0.00000 -0.02593 -0.02676 -1.89700 D18 2.65673 -0.00014 0.00000 -0.01557 -0.01547 2.64126 D19 -2.76339 0.00013 0.00000 -0.03823 -0.03832 -2.80171 D20 0.00352 -0.00001 0.00000 -0.00430 -0.00397 -0.00045 D21 -1.94967 0.00002 0.00000 0.01013 0.01058 -1.93909 D22 1.20328 0.00003 0.00000 0.00991 0.01050 1.21378 D23 0.00590 -0.00005 0.00000 0.00693 0.00653 0.01243 D24 -3.12434 -0.00003 0.00000 0.00671 0.00646 -3.11789 D25 2.68279 -0.00006 0.00000 0.01705 0.01671 2.69950 D26 -0.44745 -0.00004 0.00000 0.01683 0.01664 -0.43081 D27 1.14594 0.00005 0.00000 -0.00055 -0.00081 1.14513 D28 -1.82514 0.00004 0.00000 -0.00164 -0.00192 -1.82706 D29 2.95677 -0.00001 0.00000 -0.00604 -0.00591 2.95087 D30 -0.01431 -0.00002 0.00000 -0.00713 -0.00701 -0.02132 D31 -0.58224 -0.00003 0.00000 -0.01527 -0.01476 -0.59700 D32 2.72986 -0.00004 0.00000 -0.01637 -0.01586 2.71400 D33 -1.22114 -0.00010 0.00000 0.07321 0.07312 -1.14802 D34 2.95140 -0.00006 0.00000 0.07959 0.07965 3.03105 D35 0.93568 -0.00007 0.00000 0.07812 0.07791 1.01359 D36 0.52876 0.00015 0.00000 0.08743 0.08721 0.61597 D37 -1.58189 0.00019 0.00000 0.09381 0.09374 -1.48814 D38 2.68557 0.00017 0.00000 0.09234 0.09200 2.77757 D39 -2.99624 0.00009 0.00000 0.07871 0.07877 -2.91748 D40 1.17630 0.00013 0.00000 0.08509 0.08530 1.26160 D41 -0.83943 0.00012 0.00000 0.08362 0.08356 -0.75587 D42 1.00374 -0.00021 0.00000 0.04627 0.04627 1.05002 D43 -3.05609 -0.00009 0.00000 0.04640 0.04606 -3.01003 D44 -0.94920 -0.00003 0.00000 0.04122 0.04020 -0.90900 D45 3.12545 -0.00007 0.00000 0.04448 0.04475 -3.11298 D46 -0.93438 0.00005 0.00000 0.04461 0.04454 -0.88984 D47 1.17251 0.00010 0.00000 0.03943 0.03867 1.21119 D48 -1.10572 -0.00007 0.00000 0.03878 0.03873 -1.06699 D49 1.11764 0.00005 0.00000 0.03890 0.03851 1.15615 D50 -3.05865 0.00011 0.00000 0.03373 0.03265 -3.02600 D51 -1.15799 0.00016 0.00000 0.00593 0.00646 -1.15153 D52 1.81733 0.00008 0.00000 0.00205 0.00269 1.82002 D53 -2.95568 -0.00002 0.00000 0.00014 -0.00011 -2.95579 D54 0.01963 -0.00010 0.00000 -0.00374 -0.00387 0.01575 D55 0.58649 0.00012 0.00000 -0.00773 -0.00820 0.57829 D56 -2.72139 0.00004 0.00000 -0.01161 -0.01197 -2.73335 D57 -3.01361 0.00008 0.00000 0.08242 0.08190 -2.93171 D58 -0.99836 0.00009 0.00000 0.08531 0.08451 -0.91385 D59 1.16567 0.00009 0.00000 0.07460 0.07433 1.24000 D60 1.51491 -0.00005 0.00000 0.08865 0.08863 1.60353 D61 -2.75303 -0.00004 0.00000 0.09154 0.09123 -2.66180 D62 -0.58900 -0.00004 0.00000 0.08083 0.08106 -0.50795 D63 -1.24032 0.00006 0.00000 0.08099 0.08069 -1.15963 D64 0.77493 0.00007 0.00000 0.08388 0.08330 0.85823 D65 2.93896 0.00007 0.00000 0.07317 0.07312 3.01208 D66 1.23120 -0.00009 0.00000 0.06987 0.06934 1.30053 D67 -2.80673 -0.00011 0.00000 0.11401 0.11357 -2.69315 D68 -1.24038 0.00024 0.00000 0.07718 0.07868 -1.16169 D69 3.11579 0.00013 0.00000 -0.00093 -0.00081 3.11498 D70 -0.01185 0.00006 0.00000 0.00032 0.00017 -0.01169 D71 -1.20402 -0.00001 0.00000 -0.00042 0.00030 -1.20371 D72 1.95153 -0.00008 0.00000 0.00084 0.00128 1.95281 D73 0.43014 0.00024 0.00000 0.00675 0.00690 0.43703 D74 -2.69751 0.00017 0.00000 0.00800 0.00787 -2.68963 D75 -0.72028 -0.00018 0.00000 -0.01603 -0.01726 -0.73754 D76 2.43526 -0.00025 0.00000 -0.01477 -0.01628 2.41898 D77 0.01131 -0.00008 0.00000 -0.02358 -0.02338 -0.01207 D78 -2.96477 0.00000 0.00000 -0.01962 -0.01953 -2.98430 D79 2.98307 -0.00007 0.00000 -0.02233 -0.02211 2.96096 D80 0.00699 0.00001 0.00000 -0.01837 -0.01827 -0.01128 D81 0.73689 0.00007 0.00000 -0.03416 -0.03518 0.70170 D82 2.76200 0.00004 0.00000 -0.02787 -0.02835 2.73365 D83 -1.46237 0.00005 0.00000 -0.02745 -0.02689 -1.48926 D84 0.04076 -0.00004 0.00000 -0.11217 -0.11225 -0.07150 D85 2.13653 -0.00006 0.00000 -0.12130 -0.12145 2.01508 D86 -2.11674 -0.00012 0.00000 -0.11877 -0.11863 -2.23537 D87 -2.04589 -0.00002 0.00000 -0.12305 -0.12298 -2.16887 D88 0.04988 -0.00004 0.00000 -0.13218 -0.13218 -0.08230 D89 2.07980 -0.00010 0.00000 -0.12965 -0.12936 1.95043 D90 2.20726 -0.00005 0.00000 -0.12322 -0.12363 2.08363 D91 -1.98015 -0.00008 0.00000 -0.13235 -0.13283 -2.11298 D92 0.04976 -0.00014 0.00000 -0.12982 -0.13000 -0.08025 D93 0.01553 -0.00009 0.00000 0.00404 0.00394 0.01947 D94 -3.11502 -0.00015 0.00000 0.00505 0.00474 -3.11028 D95 -0.01333 0.00008 0.00000 -0.00672 -0.00642 -0.01975 D96 3.11928 0.00007 0.00000 -0.00654 -0.00636 3.11292 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.246298 0.001800 NO RMS Displacement 0.047313 0.001200 NO Predicted change in Energy=-1.037041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.308064 6.713238 -2.715477 2 6 0 -0.437025 7.990220 -1.139820 3 6 0 0.022659 5.535518 -0.077224 4 6 0 0.492051 5.426295 -2.174919 5 1 0 1.092949 7.447249 -2.914319 6 1 0 1.445549 4.975165 -1.888868 7 6 0 -1.535472 7.208724 -0.788940 8 6 0 -1.297567 5.948310 -0.235038 9 1 0 0.241782 4.488331 0.189284 10 1 0 -0.578414 8.904363 -1.739348 11 6 0 1.092065 6.528978 0.231941 12 1 0 1.191573 6.588357 1.351572 13 1 0 2.081340 6.161079 -0.156725 14 6 0 0.805961 7.920399 -0.319315 15 1 0 0.681003 8.638061 0.539745 16 1 0 1.684553 8.285217 -0.914426 17 1 0 -2.128793 5.243075 -0.082041 18 1 0 -2.553792 7.501932 -1.086200 19 6 0 -0.616084 4.574479 -2.691198 20 6 0 -0.912405 6.658858 -3.566322 21 8 0 -0.925595 3.400414 -2.566573 22 8 0 -1.450681 5.356696 -3.513678 23 8 0 -1.506241 7.460259 -4.269894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.160679 0.000000 3 C 2.903250 2.714034 0.000000 4 C 1.407933 2.916903 2.152344 0.000000 5 H 1.092865 2.405095 3.584598 2.234288 0.000000 6 H 2.235633 3.632590 2.370793 1.092933 2.699459 7 C 2.712135 1.392997 2.394563 3.034607 3.388618 8 C 3.052171 2.393441 1.392228 2.690422 3.891007 9 H 3.659541 3.806642 1.102561 2.555752 4.371731 10 H 2.557284 1.102308 3.804348 3.665048 2.509421 11 C 3.055467 2.520927 1.492037 2.714572 3.277526 12 H 4.163781 3.290074 2.125156 3.778341 4.352614 13 H 3.161740 3.264107 2.153094 2.671863 3.199293 14 C 2.728871 1.491013 2.521871 3.124478 2.653353 15 H 3.800066 2.119110 3.231075 4.209578 3.676724 16 H 2.758555 2.153815 3.320188 3.344300 2.247612 17 H 3.877452 3.395258 2.171242 3.358948 4.822842 18 H 3.386267 2.173017 3.394542 3.843272 4.079673 19 C 2.330006 3.755812 2.857350 1.490000 3.350132 20 C 1.488771 2.808277 3.782861 2.329745 2.251247 21 O 3.538204 4.831215 3.413899 2.503459 4.535672 22 O 2.360194 3.687566 3.743250 2.360366 3.346595 23 O 2.503189 3.349842 4.860107 3.538234 2.931474 6 7 8 9 10 6 H 0.000000 7 C 3.883956 0.000000 8 C 3.347663 1.397158 0.000000 9 H 2.450465 3.393536 2.163604 0.000000 10 H 4.422373 2.166663 3.393874 4.888116 0.000000 11 C 2.652756 2.899690 2.503115 2.211117 3.509834 12 H 3.628683 3.521850 3.020399 2.581303 4.248591 13 H 2.193385 3.818191 3.386505 2.510335 4.135770 14 C 3.398084 2.491855 2.884627 3.515119 2.213860 15 H 4.460886 2.953164 3.427797 4.187600 2.617502 16 H 3.458772 3.397522 3.849123 4.209051 2.486938 17 H 4.014015 2.171522 1.100772 2.502574 4.307595 18 H 4.798286 1.100595 2.171709 4.303938 2.509090 19 C 2.248247 3.376848 2.895609 3.006748 4.433434 20 C 3.347928 2.899037 3.427927 4.488642 2.914049 21 O 2.925995 4.246781 3.473642 3.184506 5.576584 22 O 3.342712 3.295662 3.335106 4.162981 4.061409 23 O 4.534097 3.490152 4.313884 5.636684 3.057771 11 12 13 14 15 11 C 0.000000 12 H 1.125612 0.000000 13 H 1.124756 1.802557 0.000000 14 C 1.523743 2.171381 2.179044 0.000000 15 H 2.170702 2.262970 2.929412 1.126338 0.000000 16 H 2.179352 2.873519 2.289872 1.122129 1.801729 17 H 3.482248 3.858738 4.309701 3.979591 4.450562 18 H 3.997050 4.561262 4.913884 3.471480 3.794521 19 C 3.909294 4.864907 4.027027 4.340879 5.351087 20 C 4.296693 5.349521 4.564608 3.884241 4.828663 21 O 4.657310 5.476973 4.740284 5.336546 6.297882 22 O 4.676479 5.671786 4.938758 4.676427 5.633975 23 O 5.280624 6.295974 5.610415 4.600552 5.413306 16 17 18 19 20 16 H 0.000000 17 H 4.948646 0.000000 18 H 4.313539 2.508265 0.000000 19 C 4.713749 3.089176 3.860144 0.000000 20 C 4.052381 3.952753 3.091266 2.279975 0.000000 21 O 5.779599 3.319034 4.654565 1.220556 3.408391 22 O 5.016178 3.499840 3.422212 1.408861 1.410014 23 O 4.703285 4.779287 3.351866 3.407695 1.220614 21 22 23 21 O 0.000000 22 O 2.236015 0.000000 23 O 4.440810 2.236051 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 0.266129 -0.697351 -1.020970 2 6 0 -1.286681 -1.343864 0.335252 3 6 0 -1.321944 1.368862 0.258735 4 6 0 0.282858 0.710472 -1.015516 5 1 0 -0.169998 -1.333930 -1.794867 6 1 0 -0.126870 1.365178 -1.788811 7 6 0 -0.838349 -0.647966 1.455593 8 6 0 -0.864028 0.748447 1.417914 9 1 0 -1.191024 2.456044 0.130138 10 1 0 -1.116060 -2.429909 0.254765 11 6 0 -2.393684 0.735093 -0.563388 12 1 0 -3.382846 1.134080 -0.203707 13 1 0 -2.292825 1.054417 -1.637137 14 6 0 -2.406332 -0.786098 -0.476166 15 1 0 -3.368023 -1.119061 0.006456 16 1 0 -2.396643 -1.229394 -1.506976 17 1 0 -0.384384 1.334447 2.216817 18 1 0 -0.329374 -1.172456 2.278492 19 6 0 1.481949 1.128826 -0.236248 20 6 0 1.453906 -1.150953 -0.246459 21 8 0 1.982546 2.202395 0.058045 22 8 0 2.153594 -0.020870 0.224166 23 8 0 1.928248 -2.238053 0.041832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580399 0.8572791 0.6502785 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6024794581 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.513653431327E-01 A.U. after 15 cycles Convg = 0.4649D-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 -0.001039842 0.001500687 -0.000136031 2 6 0.001211223 0.000087897 -0.000219661 3 6 0.001650540 -0.000194147 0.000022456 4 6 0.000854469 -0.001466474 0.000554693 5 1 -0.000000295 -0.000054700 -0.000028795 6 1 0.000694010 -0.000252220 -0.001068759 7 6 -0.000703719 -0.000750059 0.000235676 8 6 -0.001542697 0.001090960 0.000039556 9 1 0.000064223 0.000019027 0.000183219 10 1 0.000003077 0.000047339 0.000126932 11 6 0.000019815 -0.000079440 -0.000627231 12 1 -0.000185519 0.000042450 -0.000092172 13 1 -0.001039741 0.000357908 0.000806414 14 6 -0.000086507 -0.000352587 0.000221628 15 1 0.000153052 0.000000251 -0.000069769 16 1 -0.000043524 -0.000156108 -0.000054156 17 1 0.000028191 0.000025612 0.000034880 18 1 0.000013180 0.000037469 0.000046297 19 6 -0.000164268 0.000449195 0.000127701 20 6 -0.000018025 -0.000659784 -0.000131254 21 8 -0.000203416 0.000337423 0.000016984 22 8 0.000421404 0.000166471 -0.000227303 23 8 -0.000085629 -0.000197170 0.000238695 ------------------------------------------------------------------- Cartesian Forces: Max 0.001650540 RMS 0.000551955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001413300 RMS 0.000225909 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 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03765 0.00107 0.00303 0.00637 0.00738 Eigenvalues --- 0.00947 0.01015 0.01062 0.01217 0.01514 Eigenvalues --- 0.01668 0.01974 0.02072 0.02208 0.02382 Eigenvalues --- 0.02498 0.02788 0.02968 0.03068 0.03337 Eigenvalues --- 0.03381 0.03528 0.03681 0.03953 0.04118 Eigenvalues --- 0.04567 0.04710 0.04808 0.05844 0.07695 Eigenvalues --- 0.08019 0.08406 0.09989 0.10556 0.10830 Eigenvalues --- 0.11138 0.12736 0.14749 0.15442 0.22502 Eigenvalues --- 0.28077 0.28480 0.29016 0.30846 0.31920 Eigenvalues --- 0.31997 0.32910 0.34040 0.34266 0.34704 Eigenvalues --- 0.35196 0.35900 0.36108 0.36251 0.36704 Eigenvalues --- 0.37932 0.39879 0.44319 0.46446 0.54838 Eigenvalues --- 0.62901 1.16854 1.177721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R8 D11 D13 D55 1 0.58434 0.50703 0.13939 -0.13537 -0.12678 D16 D31 D62 D18 D32 1 -0.12635 0.12307 0.12264 0.12194 0.11487 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.35024 0.58434 -0.00055 -0.03765 2 R2 0.05953 -0.10395 0.00044 0.00107 3 R3 0.01004 -0.00491 0.00008 0.00303 4 R4 0.00440 0.01216 0.00010 0.00637 5 R5 0.04782 -0.10073 0.00006 0.00738 6 R6 0.00575 -0.00111 -0.00014 0.00947 7 R7 0.01452 -0.00978 0.00012 0.01015 8 R8 -0.46753 0.50703 0.00012 0.01062 9 R9 0.04725 -0.10275 0.00056 0.01217 10 R10 0.00572 -0.00067 0.00035 0.01514 11 R11 0.02245 -0.01191 0.00031 0.01668 12 R12 0.01004 -0.00536 -0.00002 0.01974 13 R13 0.07500 0.08911 0.00037 0.02072 14 R14 0.00492 0.01425 -0.00027 0.02208 15 R15 -0.03044 0.10898 -0.00054 0.02382 16 R16 -0.00214 -0.00062 -0.00041 0.02498 17 R17 -0.00216 -0.00058 0.00033 0.02788 18 R18 -0.00163 0.00167 -0.00002 0.02968 19 R19 0.00098 -0.00035 0.00048 0.03068 20 R20 0.00038 0.00311 0.00025 0.03337 21 R21 -0.00231 0.00118 -0.00002 0.03381 22 R22 -0.00125 -0.00031 -0.00013 0.03528 23 R23 0.00063 -0.00474 0.00009 0.03681 24 R24 -0.00132 -0.00169 0.00011 0.03953 25 R25 -0.00181 0.00214 0.00044 0.04118 26 R26 0.00063 -0.00463 0.00013 0.04567 27 A1 0.01983 -0.03266 -0.00003 0.04710 28 A2 0.07443 -0.10587 0.00018 0.04808 29 A3 0.06328 0.02202 0.00003 0.05844 30 A4 -0.04759 0.04558 -0.00003 0.07695 31 A5 -0.00875 0.01426 0.00003 0.08019 32 A6 -0.02192 0.00195 0.00009 0.08406 33 A7 0.04555 -0.04383 -0.00013 0.09989 34 A8 0.05459 -0.01580 -0.00023 0.10556 35 A9 0.03925 -0.05797 0.00008 0.10830 36 A10 -0.01699 0.01508 -0.00045 0.11138 37 A11 -0.03628 0.03293 -0.00005 0.12736 38 A12 -0.00183 -0.00158 -0.00030 0.14749 39 A13 0.06205 -0.03033 -0.00003 0.15442 40 A14 -0.00663 -0.01699 -0.00124 0.22502 41 A15 0.08934 -0.06126 -0.00066 0.28077 42 A16 -0.01342 0.01666 0.00002 0.28480 43 A17 -0.04704 0.02753 -0.00062 0.29016 44 A18 0.00506 -0.00298 0.00004 0.30846 45 A19 0.01068 -0.00271 -0.00002 0.31920 46 A20 -0.04197 0.03362 -0.00017 0.31997 47 A21 -0.01704 0.01944 0.00023 0.32910 48 A22 -0.01088 0.01598 -0.00027 0.34040 49 A23 0.07144 -0.10787 0.00015 0.34266 50 A24 0.07502 0.00287 -0.00074 0.34704 51 A25 0.04294 -0.06495 -0.00019 0.35196 52 A26 -0.02687 0.00868 0.00055 0.35900 53 A27 0.08723 -0.04831 0.00001 0.36108 54 A28 -0.01731 0.01631 -0.00024 0.36251 55 A29 -0.00477 0.02133 0.00038 0.36704 56 A30 0.02363 -0.03588 -0.00079 0.37932 57 A31 -0.01822 0.01628 -0.00109 0.39879 58 A32 -0.00497 0.02218 0.00056 0.44319 59 A33 0.02445 -0.03582 -0.00001 0.46446 60 A34 -0.00330 -0.02047 0.00030 0.54838 61 A35 0.01418 -0.00140 0.00028 0.62901 62 A36 -0.01334 0.02199 -0.00009 1.16854 63 A37 0.00502 0.00231 -0.00040 1.17772 64 A38 0.00683 -0.01397 0.000001000.00000 65 A39 -0.00813 0.00960 0.000001000.00000 66 A40 -0.11984 0.09660 0.000001000.00000 67 A41 -0.01695 0.01421 0.000001000.00000 68 A42 0.00487 -0.01316 0.000001000.00000 69 A43 0.00141 0.00446 0.000001000.00000 70 A44 0.00495 -0.01041 0.000001000.00000 71 A45 0.00438 0.00296 0.000001000.00000 72 A46 0.00260 0.00048 0.000001000.00000 73 A47 -0.00420 0.00189 0.000001000.00000 74 A48 0.00655 -0.01027 0.000001000.00000 75 A49 -0.00240 0.00840 0.000001000.00000 76 A50 0.00560 -0.00930 0.000001000.00000 77 A51 -0.00377 0.00276 0.000001000.00000 78 A52 -0.00187 0.00656 0.000001000.00000 79 A53 0.00762 -0.00971 0.000001000.00000 80 D1 0.01928 -0.00947 0.000001000.00000 81 D2 0.01316 -0.01084 0.000001000.00000 82 D3 -0.00218 0.00518 0.000001000.00000 83 D4 0.03661 -0.00935 0.000001000.00000 84 D5 0.03049 -0.01072 0.000001000.00000 85 D6 0.01515 0.00530 0.000001000.00000 86 D7 0.04120 0.00541 0.000001000.00000 87 D8 0.03508 0.00404 0.000001000.00000 88 D9 0.01974 0.02006 0.000001000.00000 89 D10 -0.00918 0.01001 0.000001000.00000 90 D11 -0.09315 0.13939 0.000001000.00000 91 D12 0.07561 0.01904 0.000001000.00000 92 D13 0.08290 -0.13537 0.000001000.00000 93 D14 -0.00107 -0.00599 0.000001000.00000 94 D15 0.06237 -0.09257 0.000001000.00000 95 D16 0.16769 -0.12635 0.000001000.00000 96 D17 -0.08490 -0.00745 0.000001000.00000 97 D18 -0.16887 0.12194 0.000001000.00000 98 D19 -0.10544 0.03535 0.000001000.00000 99 D20 -0.00011 0.00158 0.000001000.00000 100 D21 -0.04755 -0.00434 0.000001000.00000 101 D22 -0.04335 -0.00630 0.000001000.00000 102 D23 -0.00368 -0.02698 0.000001000.00000 103 D24 0.00052 -0.02893 0.000001000.00000 104 D25 -0.16920 0.10680 0.000001000.00000 105 D26 -0.16500 0.10484 0.000001000.00000 106 D27 -0.07693 0.03647 0.000001000.00000 107 D28 -0.08959 0.02827 0.000001000.00000 108 D29 0.01176 -0.00564 0.000001000.00000 109 D30 -0.00091 -0.01384 0.000001000.00000 110 D31 -0.14186 0.12307 0.000001000.00000 111 D32 -0.15452 0.11487 0.000001000.00000 112 D33 0.03068 -0.03585 0.000001000.00000 113 D34 0.03161 -0.02253 0.000001000.00000 114 D35 0.02507 -0.01808 0.000001000.00000 115 D36 0.09987 -0.11483 0.000001000.00000 116 D37 0.10080 -0.10151 0.000001000.00000 117 D38 0.09426 -0.09706 0.000001000.00000 118 D39 -0.05137 0.01274 0.000001000.00000 119 D40 -0.05044 0.02606 0.000001000.00000 120 D41 -0.05698 0.03050 0.000001000.00000 121 D42 -0.00070 0.00141 0.000001000.00000 122 D43 -0.01760 -0.00228 0.000001000.00000 123 D44 -0.02428 -0.01653 0.000001000.00000 124 D45 -0.00119 0.00764 0.000001000.00000 125 D46 -0.01809 0.00395 0.000001000.00000 126 D47 -0.02477 -0.01030 0.000001000.00000 127 D48 0.02118 -0.01075 0.000001000.00000 128 D49 0.00429 -0.01444 0.000001000.00000 129 D50 -0.00239 -0.02869 0.000001000.00000 130 D51 0.01591 -0.04179 0.000001000.00000 131 D52 0.02662 -0.02781 0.000001000.00000 132 D53 -0.01112 -0.00726 0.000001000.00000 133 D54 -0.00041 0.00673 0.000001000.00000 134 D55 0.14932 -0.12678 0.000001000.00000 135 D56 0.16002 -0.11279 0.000001000.00000 136 D57 -0.06180 0.03682 0.000001000.00000 137 D58 -0.05017 0.02746 0.000001000.00000 138 D59 -0.05965 0.05480 0.000001000.00000 139 D60 -0.18039 0.10467 0.000001000.00000 140 D61 -0.16876 0.09530 0.000001000.00000 141 D62 -0.17824 0.12264 0.000001000.00000 142 D63 -0.02225 -0.01451 0.000001000.00000 143 D64 -0.01062 -0.02387 0.000001000.00000 144 D65 -0.02010 0.00347 0.000001000.00000 145 D66 0.01121 -0.00208 0.000001000.00000 146 D67 -0.05188 0.05868 0.000001000.00000 147 D68 -0.10689 0.00486 0.000001000.00000 148 D69 -0.00032 0.02596 0.000001000.00000 149 D70 0.00387 0.02431 0.000001000.00000 150 D71 0.03896 0.02981 0.000001000.00000 151 D72 0.04315 0.02817 0.000001000.00000 152 D73 0.16176 -0.09403 0.000001000.00000 153 D74 0.16595 -0.09568 0.000001000.00000 154 D75 0.12675 0.01632 0.000001000.00000 155 D76 0.13094 0.01467 0.000001000.00000 156 D77 0.01318 -0.00218 0.000001000.00000 157 D78 0.00547 -0.02193 0.000001000.00000 158 D79 0.02294 0.01172 0.000001000.00000 159 D80 0.01523 -0.00804 0.000001000.00000 160 D81 -0.06532 0.06240 0.000001000.00000 161 D82 -0.05920 0.03882 0.000001000.00000 162 D83 -0.05255 0.02862 0.000001000.00000 163 D84 0.05343 -0.00501 0.000001000.00000 164 D85 0.05212 -0.01977 0.000001000.00000 165 D86 0.06061 -0.02353 0.000001000.00000 166 D87 0.06154 0.01646 0.000001000.00000 167 D88 0.06024 0.00170 0.000001000.00000 168 D89 0.06872 -0.00206 0.000001000.00000 169 D90 0.05618 0.01625 0.000001000.00000 170 D91 0.05488 0.00150 0.000001000.00000 171 D92 0.06336 -0.00226 0.000001000.00000 172 D93 -0.00601 -0.04143 0.000001000.00000 173 D94 -0.00265 -0.04271 0.000001000.00000 174 D95 0.00595 0.04242 0.000001000.00000 175 D96 0.00260 0.04396 0.000001000.00000 RFO step: Lambda0=7.966270608D-06 Lambda=-2.60450082D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02786784 RMS(Int)= 0.00049215 Iteration 2 RMS(Cart)= 0.00058535 RMS(Int)= 0.00017275 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00017275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08309 -0.00015 0.00000 0.00233 0.00232 4.08541 R2 2.66061 0.00081 0.00000 0.00171 0.00147 2.66208 R3 2.06522 -0.00003 0.00000 0.00014 0.00014 2.06536 R4 2.81337 -0.00005 0.00000 0.00094 0.00092 2.81429 R5 2.63238 0.00077 0.00000 0.00071 0.00078 2.63316 R6 2.08306 -0.00003 0.00000 0.00012 0.00012 2.08318 R7 2.81761 -0.00010 0.00000 -0.00123 -0.00108 2.81653 R8 4.06734 0.00049 0.00000 0.02859 0.02851 4.09585 R9 2.63093 0.00141 0.00000 0.00175 0.00172 2.63265 R10 2.08354 0.00004 0.00000 -0.00030 -0.00030 2.08323 R11 2.81954 -0.00055 0.00000 -0.00292 -0.00297 2.81657 R12 2.06534 0.00043 0.00000 0.00011 0.00011 2.06545 R13 5.04909 -0.00010 0.00000 0.08145 0.08132 5.13041 R14 2.81569 -0.00025 0.00000 -0.00152 -0.00153 2.81416 R15 2.64025 -0.00063 0.00000 0.00007 0.00011 2.64036 R16 2.07982 -0.00001 0.00000 0.00003 0.00003 2.07985 R17 2.08016 -0.00003 0.00000 -0.00030 -0.00030 2.07986 R18 2.12710 -0.00011 0.00000 0.00087 0.00087 2.12797 R19 2.12548 -0.00075 0.00000 -0.00489 -0.00456 2.12092 R20 2.87946 -0.00032 0.00000 -0.00187 -0.00174 2.87771 R21 2.12847 -0.00007 0.00000 -0.00040 -0.00040 2.12807 R22 2.12052 -0.00006 0.00000 0.00045 0.00045 2.12097 R23 2.30652 -0.00027 0.00000 -0.00003 -0.00003 2.30648 R24 2.66236 -0.00017 0.00000 0.00020 0.00025 2.66261 R25 2.66454 -0.00040 0.00000 -0.00240 -0.00235 2.66218 R26 2.30663 -0.00023 0.00000 -0.00009 -0.00009 2.30654 A1 1.88105 0.00003 0.00000 -0.00042 -0.00092 1.88013 A2 1.55419 -0.00014 0.00000 -0.00753 -0.00741 1.54679 A3 1.72709 0.00035 0.00000 0.01440 0.01468 1.74177 A4 2.20176 -0.00005 0.00000 -0.00071 -0.00077 2.20099 A5 1.86833 -0.00022 0.00000 -0.00100 -0.00091 1.86742 A6 2.10518 0.00019 0.00000 -0.00056 -0.00055 2.10462 A7 1.69516 0.00022 0.00000 -0.00406 -0.00399 1.69117 A8 1.70897 -0.00011 0.00000 0.00146 0.00154 1.71051 A9 1.65705 0.00002 0.00000 -0.00071 -0.00092 1.65613 A10 2.09567 -0.00013 0.00000 -0.00235 -0.00236 2.09331 A11 2.08575 -0.00006 0.00000 0.00590 0.00578 2.09152 A12 2.03204 0.00014 0.00000 -0.00216 -0.00201 2.03003 A13 1.68240 0.00015 0.00000 0.00397 0.00400 1.68640 A14 1.71534 0.00004 0.00000 -0.00230 -0.00212 1.71322 A15 1.65031 0.00001 0.00000 0.00350 0.00322 1.65353 A16 2.09147 0.00008 0.00000 0.00243 0.00246 2.09393 A17 2.10104 -0.00015 0.00000 -0.00649 -0.00646 2.09458 A18 2.02625 -0.00001 0.00000 0.00200 0.00196 2.02821 A19 1.87476 -0.00024 0.00000 -0.00022 -0.00043 1.87433 A20 2.20408 0.00002 0.00000 -0.00105 -0.00123 2.20285 A21 1.68742 -0.00005 0.00000 0.03510 0.03448 1.72190 A22 1.86747 -0.00010 0.00000 -0.00015 -0.00014 1.86733 A23 1.52691 0.00028 0.00000 0.01796 0.01787 1.54477 A24 1.77677 0.00016 0.00000 -0.02566 -0.02546 1.75130 A25 0.92339 0.00039 0.00000 -0.00239 -0.00129 0.92211 A26 2.09849 -0.00002 0.00000 0.00367 0.00385 2.10235 A27 2.60867 -0.00004 0.00000 -0.04866 -0.04833 2.56034 A28 2.06201 -0.00002 0.00000 0.00134 0.00126 2.06327 A29 2.10843 -0.00001 0.00000 -0.00135 -0.00131 2.10712 A30 2.10013 0.00004 0.00000 0.00002 0.00006 2.10019 A31 2.06450 -0.00012 0.00000 -0.00098 -0.00116 2.06334 A32 2.10640 0.00005 0.00000 0.00054 0.00063 2.10703 A33 2.09959 0.00007 0.00000 0.00052 0.00060 2.10019 A34 1.88031 -0.00008 0.00000 -0.00467 -0.00450 1.87581 A35 1.91879 0.00001 0.00000 0.00233 0.00229 1.92108 A36 1.98065 0.00018 0.00000 0.00281 0.00230 1.98295 A37 1.85795 -0.00003 0.00000 0.00006 -0.00004 1.85791 A38 1.90528 -0.00006 0.00000 -0.00165 -0.00151 1.90377 A39 1.91646 -0.00004 0.00000 0.00082 0.00116 1.91761 A40 1.39773 0.00018 0.00000 -0.02098 -0.02132 1.37641 A41 1.98054 0.00007 0.00000 0.00134 0.00080 1.98134 A42 1.87276 -0.00004 0.00000 0.00236 0.00254 1.87529 A43 1.92373 0.00005 0.00000 -0.00190 -0.00175 1.92198 A44 1.90364 -0.00004 0.00000 0.00011 0.00027 1.90391 A45 1.91956 -0.00006 0.00000 -0.00092 -0.00076 1.91879 A46 1.85898 0.00001 0.00000 -0.00103 -0.00111 1.85786 A47 2.35058 0.00021 0.00000 0.00176 0.00179 2.35237 A48 1.90228 0.00003 0.00000 0.00056 0.00050 1.90277 A49 2.03024 -0.00025 0.00000 -0.00227 -0.00225 2.02800 A50 1.90218 0.00008 0.00000 0.00068 0.00059 1.90277 A51 2.35219 0.00012 0.00000 -0.00031 -0.00027 2.35192 A52 2.02877 -0.00020 0.00000 -0.00036 -0.00031 2.02846 A53 1.88430 0.00021 0.00000 0.00013 0.00012 1.88442 D1 -0.95687 -0.00023 0.00000 -0.03655 -0.03664 -0.99351 D2 -3.08302 -0.00013 0.00000 -0.03348 -0.03359 -3.11662 D3 1.14793 -0.00026 0.00000 -0.03137 -0.03161 1.11632 D4 3.09407 -0.00013 0.00000 -0.03273 -0.03273 3.06134 D5 0.96791 -0.00002 0.00000 -0.02966 -0.02967 0.93824 D6 -1.08432 -0.00016 0.00000 -0.02755 -0.02769 -1.11201 D7 0.98454 -0.00032 0.00000 -0.03193 -0.03193 0.95261 D8 -1.14162 -0.00021 0.00000 -0.02886 -0.02888 -1.17050 D9 3.08934 -0.00034 0.00000 -0.02675 -0.02689 3.06245 D10 -0.05355 0.00014 0.00000 0.04170 0.04168 -0.01187 D11 -1.79847 -0.00005 0.00000 0.01867 0.01898 -1.77950 D12 1.84300 0.00017 0.00000 0.01249 0.01267 1.85568 D13 1.73153 -0.00005 0.00000 0.03100 0.03071 1.76224 D14 -0.01340 -0.00024 0.00000 0.00796 0.00801 -0.00538 D15 0.82681 0.00023 0.00000 0.03620 0.03636 0.86317 D16 -2.65510 -0.00002 0.00000 0.00179 0.00171 -2.65340 D17 -1.89700 -0.00017 0.00000 0.02607 0.02590 -1.87110 D18 2.64126 -0.00036 0.00000 0.00303 0.00319 2.64446 D19 -2.80171 0.00011 0.00000 0.03127 0.03154 -2.77017 D20 -0.00045 -0.00014 0.00000 -0.00314 -0.00311 -0.00356 D21 -1.93909 -0.00006 0.00000 -0.00817 -0.00785 -1.94694 D22 1.21378 -0.00008 0.00000 -0.00976 -0.00951 1.20427 D23 0.01243 0.00005 0.00000 -0.00326 -0.00331 0.00912 D24 -3.11789 0.00002 0.00000 -0.00485 -0.00497 -3.12286 D25 2.69950 -0.00014 0.00000 -0.00789 -0.00787 2.69163 D26 -0.43081 -0.00016 0.00000 -0.00949 -0.00953 -0.44035 D27 1.14513 0.00011 0.00000 0.00482 0.00467 1.14980 D28 -1.82706 0.00005 0.00000 0.00480 0.00467 -1.82239 D29 2.95087 0.00009 0.00000 0.00338 0.00338 2.95425 D30 -0.02132 0.00002 0.00000 0.00336 0.00338 -0.01794 D31 -0.59700 -0.00002 0.00000 0.00675 0.00685 -0.59014 D32 2.71400 -0.00009 0.00000 0.00673 0.00685 2.72085 D33 -1.14802 -0.00018 0.00000 -0.03875 -0.03869 -1.18671 D34 3.03105 -0.00014 0.00000 -0.04134 -0.04127 2.98978 D35 1.01359 -0.00016 0.00000 -0.04044 -0.04045 0.97314 D36 0.61597 0.00008 0.00000 -0.04274 -0.04275 0.57321 D37 -1.48814 0.00011 0.00000 -0.04533 -0.04534 -1.53348 D38 2.77757 0.00009 0.00000 -0.04443 -0.04452 2.73306 D39 -2.91748 -0.00009 0.00000 -0.03962 -0.03957 -2.95705 D40 1.26160 -0.00005 0.00000 -0.04221 -0.04216 1.21944 D41 -0.75587 -0.00007 0.00000 -0.04131 -0.04134 -0.79720 D42 1.05002 -0.00017 0.00000 -0.03559 -0.03557 1.01445 D43 -3.01003 -0.00009 0.00000 -0.03026 -0.03038 -3.04042 D44 -0.90900 -0.00004 0.00000 -0.02445 -0.02466 -0.93366 D45 -3.11298 -0.00005 0.00000 -0.03263 -0.03254 3.13766 D46 -0.88984 0.00003 0.00000 -0.02730 -0.02736 -0.91720 D47 1.21119 0.00009 0.00000 -0.02149 -0.02164 1.18955 D48 -1.06699 -0.00005 0.00000 -0.03024 -0.03022 -1.09721 D49 1.15615 0.00003 0.00000 -0.02491 -0.02504 1.13111 D50 -3.02600 0.00009 0.00000 -0.01911 -0.01932 -3.04532 D51 -1.15153 0.00003 0.00000 0.00093 0.00114 -1.15038 D52 1.82002 0.00005 0.00000 0.00148 0.00169 1.82171 D53 -2.95579 -0.00013 0.00000 0.00059 0.00055 -2.95524 D54 0.01575 -0.00011 0.00000 0.00114 0.00110 0.01685 D55 0.57829 0.00010 0.00000 0.00613 0.00601 0.58429 D56 -2.73335 0.00012 0.00000 0.00669 0.00655 -2.72680 D57 -2.93171 -0.00001 0.00000 -0.04029 -0.04042 -2.97213 D58 -0.91385 -0.00008 0.00000 -0.04158 -0.04177 -0.95562 D59 1.24000 0.00000 0.00000 -0.03672 -0.03684 1.20316 D60 1.60353 -0.00017 0.00000 -0.04588 -0.04585 1.55769 D61 -2.66180 -0.00024 0.00000 -0.04717 -0.04719 -2.70899 D62 -0.50795 -0.00015 0.00000 -0.04231 -0.04226 -0.55021 D63 -1.15963 0.00003 0.00000 -0.04072 -0.04079 -1.20042 D64 0.85823 -0.00004 0.00000 -0.04201 -0.04213 0.81610 D65 3.01208 0.00005 0.00000 -0.03715 -0.03720 2.97488 D66 1.30053 -0.00028 0.00000 -0.04497 -0.04530 1.25523 D67 -2.69315 -0.00040 0.00000 -0.07684 -0.07664 -2.76980 D68 -1.16169 0.00027 0.00000 -0.03308 -0.03287 -1.19456 D69 3.11498 0.00020 0.00000 0.01251 0.01251 3.12749 D70 -0.01169 0.00020 0.00000 0.00858 0.00859 -0.00310 D71 -1.20371 -0.00004 0.00000 0.00150 0.00154 -1.20217 D72 1.95281 -0.00004 0.00000 -0.00243 -0.00238 1.95043 D73 0.43703 0.00039 0.00000 0.00831 0.00829 0.44533 D74 -2.68963 0.00038 0.00000 0.00438 0.00437 -2.68526 D75 -0.73754 -0.00036 0.00000 0.00341 0.00337 -0.73418 D76 2.41898 -0.00037 0.00000 -0.00052 -0.00055 2.41842 D77 -0.01207 -0.00001 0.00000 0.01060 0.01062 -0.00145 D78 -2.98430 -0.00003 0.00000 0.01005 0.01008 -2.97423 D79 2.96096 0.00005 0.00000 0.01048 0.01048 2.97144 D80 -0.01128 0.00003 0.00000 0.00993 0.00994 -0.00134 D81 0.70170 0.00015 0.00000 0.02227 0.02209 0.72379 D82 2.73365 0.00004 0.00000 0.01798 0.01792 2.75157 D83 -1.48926 -0.00006 0.00000 0.01649 0.01672 -1.47254 D84 -0.07150 0.00009 0.00000 0.05659 0.05659 -0.01491 D85 2.01508 0.00005 0.00000 0.06051 0.06051 2.07558 D86 -2.23537 0.00002 0.00000 0.05881 0.05889 -2.17649 D87 -2.16887 0.00011 0.00000 0.06186 0.06187 -2.10701 D88 -0.08230 0.00008 0.00000 0.06578 0.06578 -0.01652 D89 1.95043 0.00004 0.00000 0.06408 0.06417 2.01460 D90 2.08363 0.00020 0.00000 0.06227 0.06213 2.14576 D91 -2.11298 0.00017 0.00000 0.06619 0.06604 -2.04694 D92 -0.08025 0.00013 0.00000 0.06449 0.06443 -0.01582 D93 0.01947 -0.00016 0.00000 -0.01060 -0.01064 0.00882 D94 -3.11028 -0.00017 0.00000 -0.01375 -0.01378 -3.12406 D95 -0.01975 0.00007 0.00000 0.00864 0.00870 -0.01105 D96 3.11292 0.00009 0.00000 0.00990 0.01001 3.12293 Item Value Threshold Converged? Maximum Force 0.001413 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.133556 0.001800 NO RMS Displacement 0.027898 0.001200 NO Predicted change in Energy=-1.409464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.292755 6.727460 -2.728267 2 6 0 -0.426347 7.995728 -1.131952 3 6 0 0.013556 5.530688 -0.083040 4 6 0 0.510422 5.443566 -2.190949 5 1 0 1.060827 7.475359 -2.940938 6 1 0 1.477130 5.013976 -1.916084 7 6 0 -1.531025 7.219860 -0.786546 8 6 0 -1.304467 5.951569 -0.245877 9 1 0 0.228674 4.479989 0.171989 10 1 0 -0.564088 8.918444 -1.719190 11 6 0 1.076029 6.520442 0.253141 12 1 0 1.126722 6.593994 1.375665 13 1 0 2.076567 6.141589 -0.086050 14 6 0 0.823936 7.906259 -0.325601 15 1 0 0.735407 8.647061 0.517925 16 1 0 1.704620 8.229807 -0.941571 17 1 0 -2.140284 5.249049 -0.107230 18 1 0 -2.546897 7.525941 -1.079228 19 6 0 -0.589036 4.571286 -2.688956 20 6 0 -0.938415 6.647282 -3.562338 21 8 0 -0.881656 3.394261 -2.552215 22 8 0 -1.446050 5.334337 -3.506602 23 8 0 -1.560901 7.437271 -4.253870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.161906 0.000000 3 C 2.916752 2.714802 0.000000 4 C 1.408713 2.917626 2.167428 0.000000 5 H 1.092939 2.398938 3.611939 2.234639 0.000000 6 H 2.235713 3.623387 2.401894 1.092988 2.698526 7 C 2.709043 1.393410 2.394567 3.048783 3.379997 8 C 3.052112 2.394747 1.393140 2.708356 3.896140 9 H 3.669702 3.806538 1.102399 2.567360 4.399436 10 H 2.559850 1.102373 3.806251 3.667684 2.493093 11 C 3.089526 2.520334 1.490463 2.730046 3.333803 12 H 4.189937 3.265734 2.120750 3.797900 4.406156 13 H 3.241380 3.285775 2.151564 2.714893 3.310748 14 C 2.728467 1.490441 2.521684 3.105266 2.661162 15 H 3.797180 2.120377 3.254844 4.201309 3.666404 16 H 2.728130 2.152222 3.298790 3.278749 2.231845 17 H 3.869783 3.395863 2.172310 3.377272 4.820111 18 H 3.379427 2.172605 3.395488 3.862565 4.060073 19 C 2.329846 3.765306 2.841543 1.489191 3.349504 20 C 1.489256 2.826180 3.776048 2.329972 2.251403 21 O 3.538425 4.837143 3.385638 2.503606 4.536486 22 O 2.360093 3.709685 3.726899 2.360224 3.344904 23 O 2.503465 3.368303 4.848690 3.538486 2.932353 6 7 8 9 10 6 H 0.000000 7 C 3.897535 0.000000 8 C 3.377270 1.397217 0.000000 9 H 2.490750 3.394440 2.165797 0.000000 10 H 4.410239 2.165637 3.394284 4.889265 0.000000 11 C 2.671303 2.892554 2.497878 2.210892 3.511479 12 H 3.668086 3.482884 2.992120 2.593134 4.223746 13 H 2.231560 3.829894 3.390139 2.498442 4.165468 14 C 3.364759 2.495888 2.890895 3.513013 2.212063 15 H 4.435522 2.979138 3.465567 4.212000 2.601349 16 H 3.367936 3.393144 3.837833 4.180857 2.495185 17 H 4.051284 2.171811 1.100613 2.506267 4.306655 18 H 4.816959 1.100610 2.171809 4.306641 2.506023 19 C 2.249966 3.394326 2.895800 2.976909 4.454082 20 C 3.348537 2.895523 3.408361 4.472633 2.948812 21 O 2.931213 4.263153 3.469551 3.135749 5.595657 22 O 3.343256 3.310759 3.321648 4.131178 4.101040 23 O 4.535111 3.474262 4.282182 5.615721 3.100341 11 12 13 14 15 11 C 0.000000 12 H 1.126073 0.000000 13 H 1.122345 1.800969 0.000000 14 C 1.522821 2.169798 2.177276 0.000000 15 H 2.169941 2.259188 2.905320 1.126126 0.000000 16 H 2.178163 2.894725 2.287119 1.122367 1.801001 17 H 3.477208 3.831603 4.310326 3.986861 4.495209 18 H 3.988963 4.515584 4.927398 3.474926 3.818550 19 C 3.902253 4.853484 4.043069 4.324810 5.352585 20 C 4.316474 5.352709 4.629300 3.894531 4.842451 21 O 4.634173 5.449781 4.730842 5.312719 6.295439 22 O 4.680106 5.660602 4.976009 4.678290 5.650638 23 O 5.301615 6.294926 5.681609 4.619383 5.432002 16 17 18 19 20 16 H 0.000000 17 H 4.936024 0.000000 18 H 4.311586 2.508855 0.000000 19 C 4.658217 3.087239 3.892869 0.000000 20 C 4.044557 3.916288 3.086274 2.279171 0.000000 21 O 5.715374 3.316976 4.691854 1.220538 3.406716 22 O 4.988973 3.470585 3.450672 1.408994 1.408768 23 O 4.718375 4.724260 3.325418 3.406955 1.220568 21 22 23 21 O 0.000000 22 O 2.234567 0.000000 23 O 4.438798 2.234711 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 0.276586 -0.703655 -1.024849 2 6 0 -1.298077 -1.354467 0.305833 3 6 0 -1.312227 1.360240 0.287954 4 6 0 0.280999 0.705049 -1.027380 5 1 0 -0.147608 -1.347792 -1.799227 6 1 0 -0.134427 1.350694 -1.805318 7 6 0 -0.844842 -0.685663 1.441117 8 6 0 -0.853028 0.711501 1.432119 9 1 0 -1.169700 2.447716 0.176748 10 1 0 -1.141850 -2.441367 0.208530 11 6 0 -2.402340 0.752526 -0.526794 12 1 0 -3.381310 1.125293 -0.113633 13 1 0 -2.343198 1.120947 -1.585296 14 6 0 -2.401637 -0.770178 -0.507910 15 1 0 -3.373232 -1.133449 -0.069509 16 1 0 -2.358839 -1.165947 -1.557310 17 1 0 -0.360708 1.275423 2.238941 18 1 0 -0.344925 -1.233335 2.254433 19 6 0 1.470439 1.137893 -0.242799 20 6 0 1.466107 -1.141274 -0.242921 21 8 0 1.955299 2.216600 0.058888 22 8 0 2.155658 -0.003162 0.219514 23 8 0 1.947033 -2.222191 0.057275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575280 0.8570179 0.6504303 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5281687889 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514981445983E-01 A.U. after 15 cycles Convg = 0.2788D-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 0.000204018 -0.000809352 -0.000026910 2 6 -0.000654963 -0.000016913 0.000457887 3 6 -0.000559503 0.000138220 0.000069654 4 6 -0.000040227 0.000562670 -0.000219365 5 1 -0.000053902 0.000002636 -0.000055381 6 1 -0.000119035 0.000133047 0.000158670 7 6 0.000408078 0.000501485 -0.000334991 8 6 0.000718961 -0.000398208 0.000083096 9 1 -0.000002717 0.000034710 -0.000170626 10 1 0.000065060 -0.000012853 -0.000013012 11 6 0.000019273 -0.000059345 -0.000034863 12 1 -0.000018556 -0.000011681 0.000015391 13 1 0.000094423 -0.000138786 0.000045817 14 6 -0.000058343 -0.000026769 -0.000104809 15 1 -0.000001544 0.000024237 -0.000011438 16 1 -0.000000594 0.000015109 -0.000022628 17 1 0.000000378 -0.000004789 0.000000310 18 1 0.000001241 -0.000010838 -0.000024038 19 6 0.000021548 0.000023670 0.000081601 20 6 -0.000004798 0.000112887 0.000139209 21 8 0.000016865 -0.000036414 0.000033333 22 8 -0.000033603 -0.000064091 -0.000049058 23 8 -0.000002058 0.000041371 -0.000017848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809352 RMS 0.000223795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000626056 RMS 0.000090904 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 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03940 0.00088 0.00307 0.00666 0.00780 Eigenvalues --- 0.00952 0.01025 0.01064 0.01263 0.01537 Eigenvalues --- 0.01675 0.01981 0.02061 0.02218 0.02376 Eigenvalues --- 0.02528 0.02794 0.02981 0.03091 0.03349 Eigenvalues --- 0.03382 0.03535 0.03679 0.03957 0.04120 Eigenvalues --- 0.04573 0.04711 0.04812 0.05844 0.07695 Eigenvalues --- 0.08016 0.08406 0.09991 0.10562 0.10827 Eigenvalues --- 0.11123 0.12741 0.14734 0.15443 0.22570 Eigenvalues --- 0.28055 0.28465 0.29005 0.30844 0.31920 Eigenvalues --- 0.32001 0.32895 0.34039 0.34264 0.34715 Eigenvalues --- 0.35197 0.35910 0.36101 0.36251 0.36700 Eigenvalues --- 0.37959 0.39985 0.44326 0.46444 0.54852 Eigenvalues --- 0.62935 1.16854 1.177731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R8 D11 D13 D16 1 0.58156 0.50067 0.13722 -0.13645 -0.13146 D55 D18 D31 D36 D32 1 -0.12709 0.12494 0.12314 -0.11957 0.11802 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.35195 0.58156 0.00035 -0.03940 2 R2 0.05878 -0.10464 0.00012 0.00088 3 R3 0.01025 -0.00504 -0.00003 0.00307 4 R4 0.00496 0.01138 0.00001 0.00666 5 R5 0.04805 -0.10173 0.00009 0.00780 6 R6 0.00586 -0.00113 0.00010 0.00952 7 R7 0.01762 -0.01216 -0.00005 0.01025 8 R8 -0.46857 0.50067 -0.00001 0.01064 9 R9 0.04792 -0.10491 0.00005 0.01263 10 R10 0.00585 -0.00102 0.00004 0.01537 11 R11 0.02304 -0.01263 -0.00003 0.01675 12 R12 0.01024 -0.00576 0.00006 0.01981 13 R13 0.06532 0.09934 -0.00007 0.02061 14 R14 0.00428 0.01437 0.00001 0.02218 15 R15 -0.03076 0.10989 0.00008 0.02376 16 R16 -0.00220 -0.00051 0.00011 0.02528 17 R17 -0.00220 -0.00045 -0.00009 0.02794 18 R18 -0.00174 0.00165 0.00006 0.02981 19 R19 0.00506 -0.00216 -0.00019 0.03091 20 R20 0.00135 0.00263 -0.00013 0.03349 21 R21 -0.00234 0.00116 -0.00001 0.03382 22 R22 -0.00129 -0.00016 0.00005 0.03535 23 R23 0.00061 -0.00468 -0.00003 0.03679 24 R24 -0.00107 -0.00153 -0.00003 0.03957 25 R25 -0.00060 0.00200 -0.00012 0.04120 26 R26 0.00061 -0.00458 0.00004 0.04573 27 A1 0.01888 -0.03278 0.00003 0.04711 28 A2 0.07448 -0.10491 -0.00009 0.04812 29 A3 0.06588 0.01694 -0.00004 0.05844 30 A4 -0.04680 0.04481 0.00001 0.07695 31 A5 -0.01055 0.01584 -0.00002 0.08016 32 A6 -0.02251 0.00362 -0.00002 0.08406 33 A7 0.04593 -0.04360 0.00000 0.09991 34 A8 0.05473 -0.01629 0.00010 0.10562 35 A9 0.04015 -0.06002 -0.00003 0.10827 36 A10 -0.01655 0.01459 0.00010 0.11123 37 A11 -0.03653 0.03313 0.00003 0.12741 38 A12 -0.00206 -0.00079 0.00015 0.14734 39 A13 0.06186 -0.03228 0.00005 0.15443 40 A14 -0.00394 -0.02098 0.00037 0.22570 41 A15 0.08850 -0.05892 0.00006 0.28055 42 A16 -0.01420 0.01769 0.00006 0.28465 43 A17 -0.04677 0.02776 0.00009 0.29005 44 A18 0.00424 -0.00228 0.00001 0.30844 45 A19 0.01200 -0.00176 0.00000 0.31920 46 A20 -0.04372 0.03570 0.00011 0.32001 47 A21 -0.01667 0.02010 -0.00001 0.32895 48 A22 -0.00814 0.01441 0.00007 0.34039 49 A23 0.07082 -0.10915 0.00000 0.34264 50 A24 0.07718 -0.00031 0.00020 0.34715 51 A25 0.04384 -0.06753 -0.00002 0.35197 52 A26 -0.02832 0.00944 -0.00019 0.35910 53 A27 0.08819 -0.05005 0.00002 0.36101 54 A28 -0.01768 0.01653 -0.00009 0.36251 55 A29 -0.00463 0.02083 0.00000 0.36700 56 A30 0.02407 -0.03606 0.00033 0.37959 57 A31 -0.01796 0.01572 0.00066 0.39985 58 A32 -0.00514 0.02208 -0.00019 0.44326 59 A33 0.02456 -0.03549 -0.00027 0.46444 60 A34 -0.00198 -0.02028 -0.00019 0.54852 61 A35 0.01443 -0.00342 -0.00042 0.62935 62 A36 -0.01700 0.02414 0.00000 1.16854 63 A37 0.00352 0.00301 0.00004 1.17773 64 A38 0.00768 -0.01384 0.000001000.00000 65 A39 -0.00528 0.00828 0.000001000.00000 66 A40 -0.11729 0.09212 0.000001000.00000 67 A41 -0.01583 0.01240 0.000001000.00000 68 A42 0.00440 -0.01221 0.000001000.00000 69 A43 0.00104 0.00489 0.000001000.00000 70 A44 0.00461 -0.00936 0.000001000.00000 71 A45 0.00404 0.00334 0.000001000.00000 72 A46 0.00298 -0.00043 0.000001000.00000 73 A47 -0.00353 0.00151 0.000001000.00000 74 A48 0.00485 -0.00951 0.000001000.00000 75 A49 -0.00134 0.00803 0.000001000.00000 76 A50 0.00591 -0.00997 0.000001000.00000 77 A51 -0.00399 0.00309 0.000001000.00000 78 A52 -0.00196 0.00691 0.000001000.00000 79 A53 0.00801 -0.01027 0.000001000.00000 80 D1 0.02165 -0.01000 0.000001000.00000 81 D2 0.01525 -0.01093 0.000001000.00000 82 D3 -0.00007 0.00483 0.000001000.00000 83 D4 0.03904 -0.01052 0.000001000.00000 84 D5 0.03264 -0.01145 0.000001000.00000 85 D6 0.01732 0.00430 0.000001000.00000 86 D7 0.04309 0.00411 0.000001000.00000 87 D8 0.03670 0.00318 0.000001000.00000 88 D9 0.02138 0.01894 0.000001000.00000 89 D10 -0.00988 0.00790 0.000001000.00000 90 D11 -0.09301 0.13722 0.000001000.00000 91 D12 0.07867 0.01289 0.000001000.00000 92 D13 0.08190 -0.13645 0.000001000.00000 93 D14 -0.00123 -0.00713 0.000001000.00000 94 D15 0.06067 -0.09382 0.000001000.00000 95 D16 0.17045 -0.13146 0.000001000.00000 96 D17 -0.08755 -0.00438 0.000001000.00000 97 D18 -0.17068 0.12494 0.000001000.00000 98 D19 -0.10879 0.03825 0.000001000.00000 99 D20 0.00100 0.00061 0.000001000.00000 100 D21 -0.04812 -0.00250 0.000001000.00000 101 D22 -0.04292 -0.00607 0.000001000.00000 102 D23 -0.00446 -0.02656 0.000001000.00000 103 D24 0.00074 -0.03013 0.000001000.00000 104 D25 -0.17114 0.11043 0.000001000.00000 105 D26 -0.16594 0.10685 0.000001000.00000 106 D27 -0.07582 0.03374 0.000001000.00000 107 D28 -0.08986 0.02862 0.000001000.00000 108 D29 0.01313 -0.00878 0.000001000.00000 109 D30 -0.00092 -0.01391 0.000001000.00000 110 D31 -0.14255 0.12314 0.000001000.00000 111 D32 -0.15660 0.11802 0.000001000.00000 112 D33 0.03272 -0.03908 0.000001000.00000 113 D34 0.03376 -0.02660 0.000001000.00000 114 D35 0.02724 -0.02186 0.000001000.00000 115 D36 0.10335 -0.11957 0.000001000.00000 116 D37 0.10439 -0.10709 0.000001000.00000 117 D38 0.09786 -0.10235 0.000001000.00000 118 D39 -0.04976 0.01081 0.000001000.00000 119 D40 -0.04872 0.02330 0.000001000.00000 120 D41 -0.05524 0.02804 0.000001000.00000 121 D42 0.00177 0.00069 0.000001000.00000 122 D43 -0.01583 -0.00253 0.000001000.00000 123 D44 -0.02473 -0.01441 0.000001000.00000 124 D45 0.00103 0.00654 0.000001000.00000 125 D46 -0.01657 0.00332 0.000001000.00000 126 D47 -0.02547 -0.00856 0.000001000.00000 127 D48 0.02280 -0.01135 0.000001000.00000 128 D49 0.00520 -0.01457 0.000001000.00000 129 D50 -0.00371 -0.02645 0.000001000.00000 130 D51 0.01711 -0.04430 0.000001000.00000 131 D52 0.02924 -0.03244 0.000001000.00000 132 D53 -0.01297 -0.00400 0.000001000.00000 133 D54 -0.00084 0.00786 0.000001000.00000 134 D55 0.14847 -0.12709 0.000001000.00000 135 D56 0.16059 -0.11523 0.000001000.00000 136 D57 -0.06033 0.03360 0.000001000.00000 137 D58 -0.04970 0.02412 0.000001000.00000 138 D59 -0.05796 0.05001 0.000001000.00000 139 D60 -0.17714 0.10159 0.000001000.00000 140 D61 -0.16651 0.09211 0.000001000.00000 141 D62 -0.17477 0.11800 0.000001000.00000 142 D63 -0.01805 -0.02112 0.000001000.00000 143 D64 -0.00742 -0.03060 0.000001000.00000 144 D65 -0.01568 -0.00471 0.000001000.00000 145 D66 0.01370 -0.00521 0.000001000.00000 146 D67 -0.04861 0.05362 0.000001000.00000 147 D68 -0.10409 0.00725 0.000001000.00000 148 D69 -0.00084 0.02888 0.000001000.00000 149 D70 0.00279 0.02550 0.000001000.00000 150 D71 0.04076 0.03144 0.000001000.00000 151 D72 0.04440 0.02806 0.000001000.00000 152 D73 0.16463 -0.09565 0.000001000.00000 153 D74 0.16827 -0.09902 0.000001000.00000 154 D75 0.12384 0.01451 0.000001000.00000 155 D76 0.12748 0.01113 0.000001000.00000 156 D77 0.01239 0.00068 0.000001000.00000 157 D78 0.00328 -0.01691 0.000001000.00000 158 D79 0.02351 0.01149 0.000001000.00000 159 D80 0.01440 -0.00610 0.000001000.00000 160 D81 -0.06740 0.06415 0.000001000.00000 161 D82 -0.06045 0.04015 0.000001000.00000 162 D83 -0.05212 0.02979 0.000001000.00000 163 D84 0.04885 0.00189 0.000001000.00000 164 D85 0.04740 -0.01212 0.000001000.00000 165 D86 0.05593 -0.01614 0.000001000.00000 166 D87 0.05701 0.02168 0.000001000.00000 167 D88 0.05556 0.00768 0.000001000.00000 168 D89 0.06409 0.00366 0.000001000.00000 169 D90 0.05135 0.02133 0.000001000.00000 170 D91 0.04989 0.00732 0.000001000.00000 171 D92 0.05843 0.00331 0.000001000.00000 172 D93 -0.00553 -0.04222 0.000001000.00000 173 D94 -0.00263 -0.04487 0.000001000.00000 174 D95 0.00610 0.04270 0.000001000.00000 175 D96 0.00196 0.04552 0.000001000.00000 RFO step: Lambda0=3.038690913D-06 Lambda=-2.52546137D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01112694 RMS(Int)= 0.00007594 Iteration 2 RMS(Cart)= 0.00008535 RMS(Int)= 0.00002806 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08541 0.00019 0.00000 0.00392 0.00392 4.08933 R2 2.66208 -0.00049 0.00000 -0.00075 -0.00080 2.66128 R3 2.06536 -0.00003 0.00000 -0.00016 -0.00016 2.06520 R4 2.81429 -0.00003 0.00000 -0.00030 -0.00030 2.81399 R5 2.63316 -0.00059 0.00000 -0.00101 -0.00099 2.63217 R6 2.08318 -0.00001 0.00000 -0.00011 -0.00011 2.08308 R7 2.81653 -0.00006 0.00000 0.00024 0.00027 2.81679 R8 4.09585 -0.00016 0.00000 -0.02214 -0.02216 4.07368 R9 2.63265 -0.00063 0.00000 0.00005 0.00006 2.63271 R10 2.08323 -0.00007 0.00000 -0.00025 -0.00025 2.08298 R11 2.81657 -0.00006 0.00000 0.00056 0.00055 2.81712 R12 2.06545 -0.00012 0.00000 -0.00029 -0.00029 2.06516 R13 5.13041 0.00002 0.00000 0.02523 0.02519 5.15559 R14 2.81416 -0.00001 0.00000 0.00037 0.00036 2.81452 R15 2.64036 0.00030 0.00000 0.00003 0.00006 2.64042 R16 2.07985 0.00000 0.00000 0.00004 0.00004 2.07990 R17 2.07986 0.00000 0.00000 0.00004 0.00004 2.07990 R18 2.12797 0.00001 0.00000 0.00016 0.00016 2.12813 R19 2.12092 0.00006 0.00000 0.00016 0.00026 2.12118 R20 2.87771 0.00006 0.00000 0.00049 0.00049 2.87820 R21 2.12807 0.00001 0.00000 -0.00004 -0.00004 2.12803 R22 2.12097 0.00002 0.00000 0.00018 0.00018 2.12115 R23 2.30648 0.00003 0.00000 0.00012 0.00012 2.30660 R24 2.66261 -0.00001 0.00000 -0.00033 -0.00032 2.66229 R25 2.66218 0.00002 0.00000 0.00072 0.00074 2.66293 R26 2.30654 0.00004 0.00000 0.00000 0.00000 2.30654 A1 1.88013 -0.00001 0.00000 -0.00431 -0.00439 1.87574 A2 1.54679 0.00004 0.00000 0.00161 0.00161 1.54840 A3 1.74177 -0.00011 0.00000 0.00339 0.00347 1.74524 A4 2.20099 -0.00001 0.00000 0.00126 0.00129 2.20228 A5 1.86742 0.00010 0.00000 0.00032 0.00031 1.86772 A6 2.10462 -0.00006 0.00000 -0.00197 -0.00198 2.10265 A7 1.69117 -0.00011 0.00000 -0.00485 -0.00484 1.68633 A8 1.71051 0.00005 0.00000 0.00119 0.00120 1.71171 A9 1.65613 -0.00001 0.00000 -0.00131 -0.00133 1.65481 A10 2.09331 0.00003 0.00000 0.00120 0.00121 2.09452 A11 2.09152 0.00004 0.00000 0.00201 0.00198 2.09351 A12 2.03003 -0.00004 0.00000 -0.00123 -0.00123 2.02880 A13 1.68640 -0.00007 0.00000 0.00274 0.00274 1.68914 A14 1.71322 -0.00004 0.00000 -0.00574 -0.00571 1.70751 A15 1.65353 0.00005 0.00000 0.00591 0.00589 1.65942 A16 2.09393 0.00001 0.00000 0.00018 0.00019 2.09412 A17 2.09458 0.00003 0.00000 -0.00295 -0.00297 2.09161 A18 2.02821 -0.00001 0.00000 0.00162 0.00162 2.02983 A19 1.87433 0.00009 0.00000 0.00578 0.00578 1.88011 A20 2.20285 0.00000 0.00000 -0.00100 -0.00100 2.20185 A21 1.72190 0.00010 0.00000 0.01504 0.01503 1.73693 A22 1.86733 0.00002 0.00000 -0.00005 -0.00001 1.86732 A23 1.54477 -0.00005 0.00000 0.00174 0.00171 1.54648 A24 1.75130 -0.00009 0.00000 -0.00920 -0.00915 1.74215 A25 0.92211 -0.00008 0.00000 -0.00596 -0.00588 0.91622 A26 2.10235 0.00001 0.00000 0.00152 0.00147 2.10382 A27 2.56034 -0.00011 0.00000 -0.01570 -0.01570 2.54464 A28 2.06327 -0.00002 0.00000 -0.00003 -0.00006 2.06321 A29 2.10712 0.00001 0.00000 0.00004 0.00006 2.10718 A30 2.10019 0.00001 0.00000 -0.00013 -0.00012 2.10007 A31 2.06334 0.00007 0.00000 -0.00021 -0.00024 2.06310 A32 2.10703 -0.00004 0.00000 0.00012 0.00013 2.10717 A33 2.10019 -0.00003 0.00000 -0.00002 -0.00001 2.10018 A34 1.87581 0.00002 0.00000 -0.00068 -0.00064 1.87517 A35 1.92108 -0.00001 0.00000 0.00078 0.00082 1.92189 A36 1.98295 -0.00006 0.00000 -0.00160 -0.00171 1.98124 A37 1.85791 -0.00001 0.00000 -0.00035 -0.00038 1.85753 A38 1.90377 0.00002 0.00000 -0.00013 -0.00011 1.90366 A39 1.91761 0.00005 0.00000 0.00197 0.00202 1.91964 A40 1.37641 -0.00005 0.00000 -0.01363 -0.01364 1.36278 A41 1.98134 0.00000 0.00000 0.00108 0.00102 1.98236 A42 1.87529 -0.00002 0.00000 0.00019 0.00021 1.87551 A43 1.92198 0.00000 0.00000 -0.00092 -0.00091 1.92107 A44 1.90391 0.00003 0.00000 -0.00021 -0.00020 1.90371 A45 1.91879 0.00000 0.00000 0.00006 0.00008 1.91888 A46 1.85786 0.00000 0.00000 -0.00027 -0.00028 1.85758 A47 2.35237 -0.00006 0.00000 -0.00076 -0.00075 2.35162 A48 1.90277 0.00003 0.00000 0.00008 0.00006 1.90283 A49 2.02800 0.00003 0.00000 0.00069 0.00070 2.02870 A50 1.90277 -0.00001 0.00000 -0.00012 -0.00012 1.90265 A51 2.35192 -0.00002 0.00000 0.00031 0.00031 2.35223 A52 2.02846 0.00003 0.00000 -0.00019 -0.00019 2.02826 A53 1.88442 -0.00013 0.00000 -0.00022 -0.00022 1.88420 D1 -0.99351 -0.00001 0.00000 -0.01328 -0.01324 -1.00676 D2 -3.11662 -0.00003 0.00000 -0.01363 -0.01361 -3.13023 D3 1.11632 0.00001 0.00000 -0.01231 -0.01229 1.10403 D4 3.06134 -0.00002 0.00000 -0.01432 -0.01430 3.04704 D5 0.93824 -0.00004 0.00000 -0.01467 -0.01467 0.92356 D6 -1.11201 0.00000 0.00000 -0.01335 -0.01335 -1.12536 D7 0.95261 0.00005 0.00000 -0.01287 -0.01286 0.93975 D8 -1.17050 0.00003 0.00000 -0.01322 -0.01323 -1.18372 D9 3.06245 0.00006 0.00000 -0.01190 -0.01191 3.05054 D10 -0.01187 -0.00001 0.00000 0.01468 0.01469 0.00282 D11 -1.77950 0.00000 0.00000 0.00816 0.00821 -1.77128 D12 1.85568 -0.00007 0.00000 0.00668 0.00676 1.86243 D13 1.76224 0.00004 0.00000 0.01392 0.01389 1.77613 D14 -0.00538 0.00004 0.00000 0.00740 0.00741 0.00203 D15 0.86317 0.00001 0.00000 0.01251 0.01249 0.87566 D16 -2.65340 -0.00003 0.00000 0.00593 0.00595 -2.64745 D17 -1.87110 0.00008 0.00000 0.01250 0.01246 -1.85864 D18 2.64446 0.00008 0.00000 0.00598 0.00598 2.65044 D19 -2.77017 0.00006 0.00000 0.01109 0.01107 -2.75911 D20 -0.00356 0.00002 0.00000 0.00450 0.00453 0.00097 D21 -1.94694 0.00000 0.00000 -0.00084 -0.00081 -1.94776 D22 1.20427 0.00000 0.00000 -0.00003 0.00001 1.20428 D23 0.00912 -0.00003 0.00000 -0.00409 -0.00412 0.00500 D24 -3.12286 -0.00002 0.00000 -0.00328 -0.00329 -3.12615 D25 2.69163 0.00003 0.00000 -0.00437 -0.00439 2.68724 D26 -0.44035 0.00004 0.00000 -0.00356 -0.00356 -0.44391 D27 1.14980 -0.00002 0.00000 -0.00121 -0.00122 1.14858 D28 -1.82239 -0.00001 0.00000 -0.00037 -0.00038 -1.82277 D29 2.95425 -0.00003 0.00000 -0.00249 -0.00249 2.95176 D30 -0.01794 -0.00002 0.00000 -0.00165 -0.00165 -0.01959 D31 -0.59014 0.00004 0.00000 0.00281 0.00282 -0.58732 D32 2.72085 0.00005 0.00000 0.00365 0.00366 2.72451 D33 -1.18671 0.00007 0.00000 -0.01023 -0.01022 -1.19693 D34 2.98978 0.00005 0.00000 -0.01077 -0.01076 2.97902 D35 0.97314 0.00007 0.00000 -0.01007 -0.01007 0.96307 D36 0.57321 -0.00005 0.00000 -0.01629 -0.01630 0.55692 D37 -1.53348 -0.00007 0.00000 -0.01683 -0.01683 -1.55031 D38 2.73306 -0.00006 0.00000 -0.01613 -0.01614 2.71692 D39 -2.95705 0.00003 0.00000 -0.01066 -0.01066 -2.96771 D40 1.21944 0.00001 0.00000 -0.01120 -0.01120 1.20824 D41 -0.79720 0.00003 0.00000 -0.01050 -0.01051 -0.80771 D42 1.01445 -0.00001 0.00000 -0.01236 -0.01238 1.00207 D43 -3.04042 -0.00001 0.00000 -0.01157 -0.01157 -3.05199 D44 -0.93366 -0.00001 0.00000 -0.01040 -0.01044 -0.94410 D45 3.13766 -0.00002 0.00000 -0.01281 -0.01281 3.12485 D46 -0.91720 -0.00003 0.00000 -0.01201 -0.01200 -0.92920 D47 1.18955 -0.00003 0.00000 -0.01084 -0.01087 1.17868 D48 -1.09721 -0.00003 0.00000 -0.01090 -0.01093 -1.10814 D49 1.13111 -0.00004 0.00000 -0.01011 -0.01012 1.12099 D50 -3.04532 -0.00004 0.00000 -0.00893 -0.00899 -3.05431 D51 -1.15038 -0.00003 0.00000 -0.00114 -0.00112 -1.15150 D52 1.82171 -0.00004 0.00000 -0.00188 -0.00186 1.81985 D53 -2.95524 0.00006 0.00000 0.00389 0.00389 -2.95135 D54 0.01685 0.00006 0.00000 0.00315 0.00315 0.02000 D55 0.58429 -0.00001 0.00000 0.00682 0.00681 0.59110 D56 -2.72680 -0.00002 0.00000 0.00609 0.00607 -2.72073 D57 -2.97213 -0.00001 0.00000 -0.01542 -0.01546 -2.98759 D58 -0.95562 -0.00003 0.00000 -0.01580 -0.01583 -0.97145 D59 1.20316 -0.00002 0.00000 -0.01378 -0.01380 1.18936 D60 1.55769 0.00004 0.00000 -0.02163 -0.02163 1.53606 D61 -2.70899 0.00003 0.00000 -0.02201 -0.02200 -2.73099 D62 -0.55021 0.00004 0.00000 -0.01999 -0.01997 -0.57018 D63 -1.20042 -0.00004 0.00000 -0.01853 -0.01855 -1.21896 D64 0.81610 -0.00005 0.00000 -0.01891 -0.01892 0.79717 D65 2.97488 -0.00004 0.00000 -0.01689 -0.01689 2.95799 D66 1.25523 0.00003 0.00000 -0.01126 -0.01130 1.24393 D67 -2.76980 -0.00002 0.00000 -0.02292 -0.02300 -2.79280 D68 -1.19456 -0.00003 0.00000 -0.01718 -0.01709 -1.21165 D69 3.12749 -0.00002 0.00000 -0.00295 -0.00295 3.12454 D70 -0.00310 -0.00001 0.00000 -0.00353 -0.00354 -0.00664 D71 -1.20217 0.00005 0.00000 -0.00035 -0.00032 -1.20248 D72 1.95043 0.00005 0.00000 -0.00093 -0.00091 1.94952 D73 0.44533 -0.00007 0.00000 -0.00350 -0.00350 0.44183 D74 -2.68526 -0.00006 0.00000 -0.00408 -0.00409 -2.68935 D75 -0.73418 0.00006 0.00000 0.00534 0.00527 -0.72891 D76 2.41842 0.00006 0.00000 0.00476 0.00467 2.42309 D77 -0.00145 -0.00001 0.00000 0.00196 0.00196 0.00052 D78 -2.97423 0.00000 0.00000 0.00268 0.00269 -2.97154 D79 2.97144 -0.00002 0.00000 0.00114 0.00114 2.97259 D80 -0.00134 -0.00001 0.00000 0.00186 0.00187 0.00053 D81 0.72379 -0.00001 0.00000 0.00268 0.00262 0.72641 D82 2.75157 -0.00001 0.00000 0.00209 0.00207 2.75364 D83 -1.47254 0.00004 0.00000 0.00277 0.00279 -1.46976 D84 -0.01491 0.00001 0.00000 0.02345 0.02344 0.00853 D85 2.07558 0.00001 0.00000 0.02424 0.02423 2.09981 D86 -2.17649 0.00002 0.00000 0.02383 0.02382 -2.15266 D87 -2.10701 0.00002 0.00000 0.02544 0.02544 -2.08157 D88 -0.01652 0.00001 0.00000 0.02623 0.02623 0.00972 D89 2.01460 0.00003 0.00000 0.02582 0.02583 2.04042 D90 2.14576 -0.00001 0.00000 0.02482 0.02481 2.17057 D91 -2.04694 -0.00001 0.00000 0.02561 0.02561 -2.02133 D92 -0.01582 0.00000 0.00000 0.02520 0.02520 0.00938 D93 0.00882 -0.00001 0.00000 0.00095 0.00095 0.00977 D94 -3.12406 0.00000 0.00000 0.00051 0.00049 -3.12358 D95 -0.01105 0.00002 0.00000 0.00186 0.00188 -0.00916 D96 3.12293 0.00002 0.00000 0.00122 0.00124 3.12417 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.048383 0.001800 NO RMS Displacement 0.011126 0.001200 NO Predicted change in Energy=-1.131973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287294 6.731920 -2.731771 2 6 0 -0.422591 8.000244 -1.128578 3 6 0 0.012327 5.528685 -0.094502 4 6 0 0.514149 5.452134 -2.189581 5 1 0 1.049672 7.482461 -2.954931 6 1 0 1.484401 5.031165 -1.914464 7 6 0 -1.528636 7.225005 -0.788289 8 6 0 -1.304913 5.952532 -0.256250 9 1 0 0.226008 4.475274 0.149740 10 1 0 -0.556676 8.926166 -1.711497 11 6 0 1.071359 6.516592 0.258827 12 1 0 1.101157 6.592220 1.382045 13 1 0 2.077468 6.134792 -0.060447 14 6 0 0.830246 7.901665 -0.327008 15 1 0 0.753741 8.648165 0.512632 16 1 0 1.711111 8.212839 -0.949241 17 1 0 -2.141971 5.250130 -0.124487 18 1 0 -2.543806 7.535046 -1.079315 19 6 0 -0.581295 4.570835 -2.681076 20 6 0 -0.948834 6.642518 -3.557245 21 8 0 -0.864202 3.391885 -2.540000 22 8 0 -1.447566 5.325990 -3.496000 23 8 0 -1.580964 7.426956 -4.246346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.163980 0.000000 3 C 2.911798 2.714235 0.000000 4 C 1.408291 2.914802 2.155700 0.000000 5 H 1.092855 2.402337 3.615989 2.234898 0.000000 6 H 2.234641 3.615199 2.393071 1.092837 2.698224 7 C 2.705154 1.392885 2.394453 3.046254 3.377617 8 C 3.044794 2.394279 1.393173 2.701325 3.894565 9 H 3.660507 3.805285 1.102265 2.551413 4.400066 10 H 2.562803 1.102317 3.805432 3.666623 2.492141 11 C 3.099161 2.521508 1.490755 2.727317 3.355832 12 H 4.195875 3.256926 2.120577 3.794850 4.427701 13 H 3.270665 3.297137 2.152518 2.728223 3.354193 14 C 2.728733 1.490581 2.520731 3.093428 2.670179 15 H 3.796804 2.120644 3.263351 4.192133 3.670209 16 H 2.719888 2.151754 3.289548 3.254635 2.234669 17 H 3.859399 3.395231 2.172439 3.370519 4.814696 18 H 3.375019 2.172186 3.395461 3.862940 4.053861 19 C 2.329657 3.767795 2.821387 1.489380 3.348524 20 C 1.489099 2.831744 3.762319 2.329772 2.249959 21 O 3.538157 4.839846 3.363730 2.503453 4.535185 22 O 2.360175 3.715763 3.707096 2.360290 3.343550 23 O 2.503478 3.375050 4.835268 3.538319 2.931055 6 7 8 9 10 6 H 0.000000 7 C 3.893532 0.000000 8 C 3.373257 1.397249 0.000000 9 H 2.480625 3.394067 2.165834 0.000000 10 H 4.402070 2.165864 3.394127 4.887457 0.000000 11 C 2.664637 2.891068 2.496025 2.212126 3.512651 12 H 3.667525 3.467935 2.980333 2.601139 4.214939 13 H 2.237655 3.836965 3.392943 2.495212 4.178091 14 C 3.344802 2.496992 2.891891 3.511773 2.211326 15 H 4.416712 2.987813 3.477884 4.221755 2.596387 16 H 3.332582 3.390823 3.832183 4.169254 2.496543 17 H 4.050004 2.171853 1.100635 2.506577 4.306391 18 H 4.815947 1.100633 2.171783 4.306350 2.506702 19 C 2.250932 3.394807 2.883139 2.945231 4.462017 20 C 3.349003 2.888353 3.391083 4.451847 2.962368 21 O 2.931633 4.266471 3.459285 3.097901 5.604396 22 O 3.344340 3.308252 3.302860 4.100730 4.115751 23 O 4.535852 3.464344 4.262745 5.594921 3.118053 11 12 13 14 15 11 C 0.000000 12 H 1.126156 0.000000 13 H 1.122480 1.800891 0.000000 14 C 1.523077 2.170001 2.179096 0.000000 15 H 2.170000 2.259090 2.897881 1.126105 0.000000 16 H 2.178523 2.904022 2.289639 1.122464 1.800872 17 H 3.475104 3.819519 4.311658 3.988199 4.509736 18 H 3.987141 4.498107 4.935076 3.476292 3.827160 19 C 3.893618 4.839999 4.047552 4.316075 5.348524 20 C 4.319658 5.348045 4.652299 3.896795 4.846162 21 O 4.619916 5.430213 4.724949 5.301566 6.290055 22 O 4.675601 5.647535 4.988291 4.676007 5.652587 23 O 5.306615 6.290416 5.707500 4.626066 5.439676 16 17 18 19 20 16 H 0.000000 17 H 4.929919 0.000000 18 H 4.310527 2.508786 0.000000 19 C 4.638811 3.071367 3.899184 0.000000 20 C 4.042636 3.891805 3.079071 2.279173 0.000000 21 O 5.692482 3.304613 4.703239 1.220600 3.407135 22 O 4.979671 3.443116 3.452830 1.408824 1.409160 23 O 4.725069 4.694999 3.311923 3.406880 1.220570 21 22 23 21 O 0.000000 22 O 2.234952 0.000000 23 O 4.439275 2.234922 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 0.276898 -0.704834 -1.027990 2 6 0 -1.304650 -1.358346 0.296562 3 6 0 -1.297241 1.355879 0.296441 4 6 0 0.274539 0.703454 -1.026774 5 1 0 -0.140697 -1.350027 -1.804953 6 1 0 -0.146916 1.348188 -1.802007 7 6 0 -0.842815 -0.701211 1.434547 8 6 0 -0.838636 0.696032 1.434515 9 1 0 -1.142517 2.441974 0.189454 10 1 0 -1.156869 -2.445461 0.189586 11 6 0 -2.402617 0.763586 -0.509589 12 1 0 -3.373344 1.130092 -0.071881 13 1 0 -2.362928 1.150673 -1.562466 14 6 0 -2.402531 -0.759484 -0.514520 15 1 0 -3.377352 -1.128932 -0.088674 16 1 0 -2.352903 -1.138933 -1.569736 17 1 0 -0.337128 1.250375 2.242345 18 1 0 -0.345026 -1.258399 2.242718 19 6 0 1.463608 1.139968 -0.243305 20 6 0 1.466298 -1.139203 -0.244364 21 8 0 1.944658 2.220630 0.057734 22 8 0 2.152585 0.001187 0.218510 23 8 0 1.950078 -2.218642 0.056565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584094 0.8596158 0.6516729 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7585802341 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514987123803E-01 A.U. after 14 cycles Convg = 0.3344D-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 -0.000233307 0.000852913 0.000023385 2 6 0.000575651 -0.000117606 -0.000379131 3 6 0.000482446 -0.000012944 -0.000092412 4 6 -0.000008035 -0.000469674 0.000415978 5 1 0.000034938 0.000018028 0.000067522 6 1 0.000224026 -0.000080086 -0.000273093 7 6 -0.000310153 -0.000475380 0.000279756 8 6 -0.000631165 0.000454923 -0.000042318 9 1 -0.000030467 -0.000069776 0.000277574 10 1 -0.000033075 0.000009836 -0.000001305 11 6 -0.000077962 -0.000000764 0.000030970 12 1 0.000012338 -0.000002100 -0.000020378 13 1 -0.000105988 0.000050319 -0.000071155 14 6 0.000056679 0.000009161 0.000007610 15 1 0.000001748 -0.000011687 0.000014075 16 1 -0.000016458 -0.000011172 -0.000009875 17 1 -0.000009839 0.000005973 0.000018455 18 1 -0.000010414 0.000013152 0.000029359 19 6 0.000054216 -0.000134410 -0.000216926 20 6 0.000041743 -0.000077810 -0.000100340 21 8 -0.000027738 0.000015500 0.000013310 22 8 0.000027830 0.000042673 0.000015894 23 8 -0.000017013 -0.000009072 0.000013046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852913 RMS 0.000217301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000553222 RMS 0.000093871 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 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04000 0.00029 0.00318 0.00661 0.00787 Eigenvalues --- 0.01011 0.01029 0.01065 0.01300 0.01534 Eigenvalues --- 0.01678 0.01982 0.02062 0.02221 0.02383 Eigenvalues --- 0.02562 0.02799 0.02978 0.03155 0.03372 Eigenvalues --- 0.03408 0.03540 0.03686 0.03958 0.04232 Eigenvalues --- 0.04582 0.04712 0.04814 0.05847 0.07695 Eigenvalues --- 0.08013 0.08406 0.09989 0.10562 0.10822 Eigenvalues --- 0.11114 0.12745 0.14729 0.15445 0.22594 Eigenvalues --- 0.28039 0.28455 0.29000 0.30844 0.31920 Eigenvalues --- 0.32004 0.32892 0.34039 0.34264 0.34721 Eigenvalues --- 0.35197 0.35917 0.36097 0.36259 0.36697 Eigenvalues --- 0.37970 0.40024 0.44330 0.46440 0.54861 Eigenvalues --- 0.62947 1.16854 1.177741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R8 D13 D16 D11 1 0.57462 0.51058 -0.13823 -0.13356 0.13222 D55 D62 D18 D31 D56 1 -0.12942 0.12697 0.12176 0.12085 -0.11833 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.35339 0.57462 -0.00032 -0.04000 2 R2 0.05903 -0.10404 0.00002 0.00029 3 R3 0.01041 -0.00484 -0.00003 0.00318 4 R4 0.00517 0.01140 0.00003 0.00661 5 R5 0.04842 -0.10150 -0.00006 0.00787 6 R6 0.00595 -0.00101 -0.00010 0.01011 7 R7 0.01860 -0.01284 0.00009 0.01029 8 R8 -0.46674 0.51058 -0.00002 0.01065 9 R9 0.04841 -0.10574 -0.00013 0.01300 10 R10 0.00595 -0.00068 -0.00005 0.01534 11 R11 0.02348 -0.01304 0.00003 0.01678 12 R12 0.01041 -0.00549 -0.00006 0.01982 13 R13 0.06116 0.07640 0.00013 0.02062 14 R14 0.00422 0.01414 -0.00009 0.02221 15 R15 -0.03100 0.11005 -0.00009 0.02383 16 R16 -0.00224 -0.00043 -0.00017 0.02562 17 R17 -0.00224 -0.00037 0.00006 0.02799 18 R18 -0.00180 0.00144 -0.00006 0.02978 19 R19 0.00623 -0.00218 -0.00024 0.03155 20 R20 0.00158 0.00206 -0.00012 0.03372 21 R21 -0.00238 0.00121 0.00026 0.03408 22 R22 -0.00132 -0.00023 -0.00009 0.03540 23 R23 0.00058 -0.00470 0.00007 0.03686 24 R24 -0.00097 -0.00124 0.00000 0.03958 25 R25 -0.00043 0.00157 0.00026 0.04232 26 R26 0.00059 -0.00454 -0.00011 0.04582 27 A1 0.01887 -0.03040 -0.00009 0.04712 28 A2 0.07454 -0.10472 0.00015 0.04814 29 A3 0.06695 0.01454 0.00011 0.05847 30 A4 -0.04691 0.04381 0.00001 0.07695 31 A5 -0.01090 0.01584 0.00006 0.08013 32 A6 -0.02268 0.00464 0.00001 0.08406 33 A7 0.04658 -0.03975 -0.00001 0.09989 34 A8 0.05484 -0.01762 -0.00009 0.10562 35 A9 0.04068 -0.05928 0.00001 0.10822 36 A10 -0.01635 0.01382 -0.00007 0.11114 37 A11 -0.03664 0.03152 -0.00005 0.12745 38 A12 -0.00189 -0.00034 -0.00015 0.14729 39 A13 0.06186 -0.03132 -0.00007 0.15445 40 A14 -0.00209 -0.01890 -0.00037 0.22594 41 A15 0.08777 -0.06419 -0.00006 0.28039 42 A16 -0.01444 0.01771 -0.00005 0.28455 43 A17 -0.04717 0.02973 -0.00012 0.29000 44 A18 0.00405 -0.00309 -0.00002 0.30844 45 A19 0.01208 -0.00490 0.00002 0.31920 46 A20 -0.04457 0.03669 -0.00004 0.32004 47 A21 -0.01691 0.01578 0.00008 0.32892 48 A22 -0.00771 0.01422 -0.00006 0.34039 49 A23 0.07128 -0.10634 -0.00001 0.34264 50 A24 0.07807 0.00059 -0.00018 0.34721 51 A25 0.04494 -0.06605 0.00005 0.35197 52 A26 -0.02842 0.00811 0.00021 0.35917 53 A27 0.08814 -0.04517 -0.00002 0.36097 54 A28 -0.01789 0.01652 0.00016 0.36259 55 A29 -0.00459 0.02072 -0.00001 0.36697 56 A30 0.02438 -0.03596 -0.00032 0.37970 57 A31 -0.01795 0.01565 -0.00063 0.40024 58 A32 -0.00518 0.02194 0.00017 0.44330 59 A33 0.02474 -0.03538 0.00019 0.46440 60 A34 -0.00150 -0.01941 0.00004 0.54861 61 A35 0.01470 -0.00548 0.00040 0.62947 62 A36 -0.01815 0.02538 0.00001 1.16854 63 A37 0.00314 0.00378 0.00001 1.17774 64 A38 0.00792 -0.01334 0.000001000.00000 65 A39 -0.00471 0.00698 0.000001000.00000 66 A40 -0.11542 0.10036 0.000001000.00000 67 A41 -0.01564 0.01145 0.000001000.00000 68 A42 0.00429 -0.01219 0.000001000.00000 69 A43 0.00098 0.00539 0.000001000.00000 70 A44 0.00458 -0.00897 0.000001000.00000 71 A45 0.00390 0.00350 0.000001000.00000 72 A46 0.00314 -0.00048 0.000001000.00000 73 A47 -0.00338 0.00177 0.000001000.00000 74 A48 0.00455 -0.00941 0.000001000.00000 75 A49 -0.00119 0.00768 0.000001000.00000 76 A50 0.00595 -0.00998 0.000001000.00000 77 A51 -0.00407 0.00289 0.000001000.00000 78 A52 -0.00192 0.00713 0.000001000.00000 79 A53 0.00819 -0.01019 0.000001000.00000 80 D1 0.02268 -0.00725 0.000001000.00000 81 D2 0.01622 -0.00813 0.000001000.00000 82 D3 0.00065 0.00724 0.000001000.00000 83 D4 0.04044 -0.00773 0.000001000.00000 84 D5 0.03399 -0.00861 0.000001000.00000 85 D6 0.01841 0.00676 0.000001000.00000 86 D7 0.04397 0.00648 0.000001000.00000 87 D8 0.03752 0.00560 0.000001000.00000 88 D9 0.02195 0.02097 0.000001000.00000 89 D10 -0.01026 0.00460 0.000001000.00000 90 D11 -0.09341 0.13222 0.000001000.00000 91 D12 0.07957 0.00927 0.000001000.00000 92 D13 0.08175 -0.13823 0.000001000.00000 93 D14 -0.00140 -0.01061 0.000001000.00000 94 D15 0.06078 -0.09803 0.000001000.00000 95 D16 0.17158 -0.13356 0.000001000.00000 96 D17 -0.08894 -0.00587 0.000001000.00000 97 D18 -0.17209 0.12176 0.000001000.00000 98 D19 -0.10991 0.03433 0.000001000.00000 99 D20 0.00089 -0.00120 0.000001000.00000 100 D21 -0.04848 -0.00257 0.000001000.00000 101 D22 -0.04313 -0.00661 0.000001000.00000 102 D23 -0.00448 -0.02498 0.000001000.00000 103 D24 0.00088 -0.02901 0.000001000.00000 104 D25 -0.17193 0.11134 0.000001000.00000 105 D26 -0.16658 0.10730 0.000001000.00000 106 D27 -0.07507 0.03401 0.000001000.00000 107 D28 -0.09013 0.02909 0.000001000.00000 108 D29 0.01453 -0.00798 0.000001000.00000 109 D30 -0.00052 -0.01289 0.000001000.00000 110 D31 -0.14310 0.12085 0.000001000.00000 111 D32 -0.15815 0.11593 0.000001000.00000 112 D33 0.03335 -0.03422 0.000001000.00000 113 D34 0.03440 -0.02163 0.000001000.00000 114 D35 0.02779 -0.01711 0.000001000.00000 115 D36 0.10528 -0.11034 0.000001000.00000 116 D37 0.10632 -0.09774 0.000001000.00000 117 D38 0.09971 -0.09323 0.000001000.00000 118 D39 -0.04944 0.01658 0.000001000.00000 119 D40 -0.04839 0.02918 0.000001000.00000 120 D41 -0.05500 0.03369 0.000001000.00000 121 D42 0.00286 0.00127 0.000001000.00000 122 D43 -0.01484 -0.00143 0.000001000.00000 123 D44 -0.02461 -0.01301 0.000001000.00000 124 D45 0.00198 0.00799 0.000001000.00000 125 D46 -0.01572 0.00529 0.000001000.00000 126 D47 -0.02548 -0.00629 0.000001000.00000 127 D48 0.02343 -0.01133 0.000001000.00000 128 D49 0.00573 -0.01403 0.000001000.00000 129 D50 -0.00403 -0.02562 0.000001000.00000 130 D51 0.01803 -0.04174 0.000001000.00000 131 D52 0.03110 -0.03065 0.000001000.00000 132 D53 -0.01416 -0.00450 0.000001000.00000 133 D54 -0.00109 0.00659 0.000001000.00000 134 D55 0.14794 -0.12942 0.000001000.00000 135 D56 0.16101 -0.11833 0.000001000.00000 136 D57 -0.05947 0.04333 0.000001000.00000 137 D58 -0.04889 0.03416 0.000001000.00000 138 D59 -0.05706 0.05770 0.000001000.00000 139 D60 -0.17516 0.11260 0.000001000.00000 140 D61 -0.16458 0.10344 0.000001000.00000 141 D62 -0.17275 0.12697 0.000001000.00000 142 D63 -0.01526 -0.01215 0.000001000.00000 143 D64 -0.00468 -0.02131 0.000001000.00000 144 D65 -0.01285 0.00222 0.000001000.00000 145 D66 0.01413 -0.00261 0.000001000.00000 146 D67 -0.04844 0.05894 0.000001000.00000 147 D68 -0.10387 0.01192 0.000001000.00000 148 D69 -0.00056 0.03145 0.000001000.00000 149 D70 0.00297 0.02700 0.000001000.00000 150 D71 0.04144 0.03076 0.000001000.00000 151 D72 0.04498 0.02631 0.000001000.00000 152 D73 0.16665 -0.09274 0.000001000.00000 153 D74 0.17018 -0.09719 0.000001000.00000 154 D75 0.12338 0.01467 0.000001000.00000 155 D76 0.12691 0.01022 0.000001000.00000 156 D77 0.01205 -0.00023 0.000001000.00000 157 D78 0.00204 -0.01705 0.000001000.00000 158 D79 0.02413 0.01037 0.000001000.00000 159 D80 0.01412 -0.00645 0.000001000.00000 160 D81 -0.06794 0.06370 0.000001000.00000 161 D82 -0.06051 0.04010 0.000001000.00000 162 D83 -0.05180 0.03010 0.000001000.00000 163 D84 0.04640 -0.00996 0.000001000.00000 164 D85 0.04490 -0.02430 0.000001000.00000 165 D86 0.05353 -0.02807 0.000001000.00000 166 D87 0.05451 0.00755 0.000001000.00000 167 D88 0.05302 -0.00679 0.000001000.00000 168 D89 0.06164 -0.01056 0.000001000.00000 169 D90 0.04882 0.00674 0.000001000.00000 170 D91 0.04733 -0.00760 0.000001000.00000 171 D92 0.05595 -0.01137 0.000001000.00000 172 D93 -0.00570 -0.04276 0.000001000.00000 173 D94 -0.00287 -0.04627 0.000001000.00000 174 D95 0.00626 0.04198 0.000001000.00000 175 D96 0.00200 0.04517 0.000001000.00000 RFO step: Lambda0=2.621088618D-06 Lambda=-1.85261159D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00632718 RMS(Int)= 0.00002054 Iteration 2 RMS(Cart)= 0.00002738 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08933 -0.00028 0.00000 -0.00664 -0.00664 4.08269 R2 2.66128 0.00051 0.00000 0.00063 0.00062 2.66190 R3 2.06520 0.00002 0.00000 0.00027 0.00027 2.06547 R4 2.81399 0.00001 0.00000 0.00051 0.00051 2.81450 R5 2.63217 0.00048 0.00000 0.00039 0.00039 2.63256 R6 2.08308 0.00001 0.00000 0.00021 0.00021 2.08329 R7 2.81679 -0.00001 0.00000 0.00001 0.00002 2.81681 R8 4.07368 0.00028 0.00000 0.02114 0.02113 4.09481 R9 2.63271 0.00055 0.00000 -0.00031 -0.00032 2.63240 R10 2.08298 0.00012 0.00000 0.00036 0.00036 2.08334 R11 2.81712 -0.00004 0.00000 -0.00108 -0.00107 2.81605 R12 2.06516 0.00016 0.00000 0.00023 0.00023 2.06539 R13 5.15559 -0.00009 0.00000 0.00829 0.00829 5.16388 R14 2.81452 0.00006 0.00000 -0.00058 -0.00058 2.81394 R15 2.64042 -0.00032 0.00000 -0.00005 -0.00005 2.64036 R16 2.07990 0.00001 0.00000 0.00004 0.00004 2.07994 R17 2.07990 0.00001 0.00000 -0.00002 -0.00002 2.07988 R18 2.12813 -0.00002 0.00000 0.00012 0.00012 2.12825 R19 2.12118 -0.00005 0.00000 -0.00029 -0.00027 2.12091 R20 2.87820 -0.00004 0.00000 -0.00028 -0.00027 2.87793 R21 2.12803 0.00000 0.00000 -0.00006 -0.00006 2.12797 R22 2.12115 -0.00001 0.00000 0.00006 0.00006 2.12121 R23 2.30660 -0.00001 0.00000 -0.00005 -0.00005 2.30655 R24 2.66229 0.00004 0.00000 0.00043 0.00044 2.66273 R25 2.66293 0.00003 0.00000 -0.00058 -0.00057 2.66236 R26 2.30654 0.00000 0.00000 -0.00001 -0.00001 2.30653 A1 1.87574 0.00002 0.00000 0.00090 0.00088 1.87663 A2 1.54840 -0.00006 0.00000 -0.00310 -0.00309 1.54531 A3 1.74524 0.00011 0.00000 0.00454 0.00455 1.74979 A4 2.20228 0.00002 0.00000 -0.00042 -0.00043 2.20186 A5 1.86772 -0.00009 0.00000 -0.00049 -0.00049 1.86723 A6 2.10265 0.00005 0.00000 0.00008 0.00008 2.10272 A7 1.68633 0.00016 0.00000 0.00352 0.00353 1.68986 A8 1.71171 -0.00008 0.00000 -0.00094 -0.00094 1.71077 A9 1.65481 -0.00001 0.00000 -0.00149 -0.00151 1.65330 A10 2.09452 -0.00002 0.00000 -0.00115 -0.00115 2.09337 A11 2.09351 -0.00003 0.00000 0.00124 0.00124 2.09474 A12 2.02880 0.00003 0.00000 -0.00055 -0.00054 2.02826 A13 1.68914 0.00010 0.00000 0.00025 0.00026 1.68940 A14 1.70751 0.00008 0.00000 0.00541 0.00541 1.71292 A15 1.65942 -0.00008 0.00000 -0.00450 -0.00451 1.65491 A16 2.09412 -0.00001 0.00000 0.00022 0.00021 2.09434 A17 2.09161 -0.00003 0.00000 0.00009 0.00009 2.09170 A18 2.02983 -0.00001 0.00000 -0.00078 -0.00077 2.02906 A19 1.88011 -0.00013 0.00000 -0.00213 -0.00213 1.87797 A20 2.20185 -0.00002 0.00000 -0.00113 -0.00113 2.20072 A21 1.73693 -0.00010 0.00000 0.00447 0.00445 1.74139 A22 1.86732 -0.00001 0.00000 0.00034 0.00035 1.86767 A23 1.54648 0.00010 0.00000 0.00105 0.00103 1.54751 A24 1.74215 0.00013 0.00000 0.00161 0.00163 1.74378 A25 0.91622 0.00009 0.00000 -0.00273 -0.00271 0.91352 A26 2.10382 -0.00002 0.00000 0.00057 0.00056 2.10438 A27 2.54464 0.00012 0.00000 -0.00392 -0.00392 2.54072 A28 2.06321 0.00003 0.00000 0.00035 0.00035 2.06356 A29 2.10718 -0.00001 0.00000 -0.00028 -0.00028 2.10689 A30 2.10007 -0.00001 0.00000 0.00004 0.00004 2.10010 A31 2.06310 -0.00006 0.00000 -0.00024 -0.00025 2.06286 A32 2.10717 0.00004 0.00000 0.00033 0.00034 2.10750 A33 2.10018 0.00003 0.00000 0.00006 0.00006 2.10024 A34 1.87517 -0.00003 0.00000 -0.00091 -0.00091 1.87426 A35 1.92189 0.00004 0.00000 0.00017 0.00016 1.92205 A36 1.98124 0.00005 0.00000 0.00081 0.00080 1.98204 A37 1.85753 0.00001 0.00000 0.00024 0.00025 1.85778 A38 1.90366 -0.00001 0.00000 -0.00022 -0.00021 1.90345 A39 1.91964 -0.00006 0.00000 -0.00015 -0.00014 1.91950 A40 1.36278 0.00006 0.00000 -0.00021 -0.00023 1.36255 A41 1.98236 0.00001 0.00000 -0.00047 -0.00049 1.98187 A42 1.87551 0.00001 0.00000 0.00096 0.00097 1.87648 A43 1.92107 -0.00001 0.00000 -0.00042 -0.00042 1.92065 A44 1.90371 -0.00004 0.00000 0.00009 0.00009 1.90380 A45 1.91888 0.00003 0.00000 0.00010 0.00011 1.91899 A46 1.85758 0.00001 0.00000 -0.00022 -0.00022 1.85736 A47 2.35162 0.00004 0.00000 0.00053 0.00054 2.35215 A48 1.90283 -0.00005 0.00000 -0.00018 -0.00019 1.90264 A49 2.02870 0.00001 0.00000 -0.00035 -0.00034 2.02835 A50 1.90265 0.00002 0.00000 0.00013 0.00013 1.90278 A51 2.35223 0.00001 0.00000 -0.00031 -0.00031 2.35192 A52 2.02826 -0.00003 0.00000 0.00018 0.00019 2.02845 A53 1.88420 0.00013 0.00000 0.00020 0.00020 1.88441 D1 -1.00676 0.00002 0.00000 -0.00400 -0.00402 -1.01077 D2 -3.13023 0.00002 0.00000 -0.00345 -0.00346 -3.13369 D3 1.10403 0.00001 0.00000 -0.00243 -0.00244 1.10159 D4 3.04704 0.00001 0.00000 -0.00257 -0.00257 3.04447 D5 0.92356 0.00002 0.00000 -0.00201 -0.00201 0.92155 D6 -1.12536 0.00000 0.00000 -0.00099 -0.00100 -1.12635 D7 0.93975 -0.00003 0.00000 -0.00241 -0.00241 0.93734 D8 -1.18372 -0.00003 0.00000 -0.00185 -0.00185 -1.18558 D9 3.05054 -0.00004 0.00000 -0.00083 -0.00084 3.04970 D10 0.00282 0.00001 0.00000 0.00535 0.00534 0.00816 D11 -1.77128 -0.00001 0.00000 0.00623 0.00624 -1.76504 D12 1.86243 0.00009 0.00000 0.00643 0.00645 1.86888 D13 1.77613 -0.00004 0.00000 0.00177 0.00176 1.77788 D14 0.00203 -0.00006 0.00000 0.00265 0.00265 0.00468 D15 0.87566 -0.00002 0.00000 0.00319 0.00318 0.87885 D16 -2.64745 0.00004 0.00000 0.00286 0.00286 -2.64458 D17 -1.85864 -0.00008 0.00000 0.00007 0.00005 -1.85860 D18 2.65044 -0.00010 0.00000 0.00095 0.00095 2.65139 D19 -2.75911 -0.00006 0.00000 0.00148 0.00148 -2.75763 D20 0.00097 0.00000 0.00000 0.00115 0.00115 0.00212 D21 -1.94776 -0.00003 0.00000 -0.00367 -0.00367 -1.95143 D22 1.20428 -0.00003 0.00000 -0.00394 -0.00393 1.20035 D23 0.00500 0.00000 0.00000 -0.00103 -0.00103 0.00397 D24 -3.12615 0.00001 0.00000 -0.00129 -0.00129 -3.12744 D25 2.68724 -0.00004 0.00000 -0.00277 -0.00278 2.68446 D26 -0.44391 -0.00003 0.00000 -0.00304 -0.00304 -0.44695 D27 1.14858 0.00004 0.00000 0.00230 0.00229 1.15088 D28 -1.82277 0.00002 0.00000 0.00161 0.00160 -1.82116 D29 2.95176 0.00004 0.00000 0.00308 0.00308 2.95484 D30 -0.01959 0.00001 0.00000 0.00239 0.00239 -0.01720 D31 -0.58732 -0.00003 0.00000 0.00166 0.00166 -0.58566 D32 2.72451 -0.00005 0.00000 0.00097 0.00097 2.72548 D33 -1.19693 -0.00013 0.00000 -0.01024 -0.01025 -1.20718 D34 2.97902 -0.00009 0.00000 -0.01072 -0.01072 2.96830 D35 0.96307 -0.00010 0.00000 -0.01078 -0.01078 0.95229 D36 0.55692 0.00004 0.00000 -0.00678 -0.00678 0.55013 D37 -1.55031 0.00008 0.00000 -0.00726 -0.00726 -1.55757 D38 2.71692 0.00007 0.00000 -0.00732 -0.00732 2.70960 D39 -2.96771 -0.00004 0.00000 -0.00831 -0.00831 -2.97602 D40 1.20824 0.00000 0.00000 -0.00879 -0.00878 1.19946 D41 -0.80771 -0.00001 0.00000 -0.00884 -0.00884 -0.81655 D42 1.00207 -0.00002 0.00000 -0.00542 -0.00542 0.99665 D43 -3.05199 -0.00003 0.00000 -0.00669 -0.00669 -3.05868 D44 -0.94410 -0.00002 0.00000 -0.00579 -0.00580 -0.94990 D45 3.12485 0.00001 0.00000 -0.00392 -0.00391 3.12094 D46 -0.92920 0.00000 0.00000 -0.00519 -0.00519 -0.93439 D47 1.17868 0.00002 0.00000 -0.00429 -0.00430 1.17439 D48 -1.10814 0.00000 0.00000 -0.00470 -0.00470 -1.11284 D49 1.12099 -0.00001 0.00000 -0.00597 -0.00597 1.11502 D50 -3.05431 0.00001 0.00000 -0.00507 -0.00508 -3.05939 D51 -1.15150 0.00007 0.00000 0.00330 0.00331 -1.14819 D52 1.81985 0.00008 0.00000 0.00428 0.00428 1.82413 D53 -2.95135 -0.00009 0.00000 -0.00331 -0.00331 -2.95466 D54 0.02000 -0.00008 0.00000 -0.00233 -0.00233 0.01767 D55 0.59110 0.00002 0.00000 -0.00180 -0.00181 0.58930 D56 -2.72073 0.00004 0.00000 -0.00083 -0.00083 -2.72157 D57 -2.98759 0.00002 0.00000 -0.00637 -0.00637 -2.99395 D58 -0.97145 0.00004 0.00000 -0.00650 -0.00650 -0.97795 D59 1.18936 0.00002 0.00000 -0.00597 -0.00597 1.18339 D60 1.53606 -0.00004 0.00000 -0.00398 -0.00398 1.53208 D61 -2.73099 -0.00003 0.00000 -0.00411 -0.00411 -2.73510 D62 -0.57018 -0.00004 0.00000 -0.00358 -0.00358 -0.57376 D63 -1.21896 0.00007 0.00000 -0.00274 -0.00274 -1.22170 D64 0.79717 0.00009 0.00000 -0.00287 -0.00287 0.79430 D65 2.95799 0.00007 0.00000 -0.00235 -0.00235 2.95564 D66 1.24393 -0.00007 0.00000 -0.00955 -0.00956 1.23438 D67 -2.79280 -0.00005 0.00000 -0.01375 -0.01376 -2.80656 D68 -1.21165 -0.00004 0.00000 -0.01369 -0.01367 -1.22532 D69 3.12454 0.00002 0.00000 -0.00017 -0.00017 3.12437 D70 -0.00664 0.00000 0.00000 -0.00091 -0.00092 -0.00756 D71 -1.20248 -0.00008 0.00000 -0.00175 -0.00174 -1.20422 D72 1.94952 -0.00010 0.00000 -0.00249 -0.00248 1.94704 D73 0.44183 0.00012 0.00000 0.00059 0.00059 0.44242 D74 -2.68935 0.00009 0.00000 -0.00015 -0.00015 -2.68951 D75 -0.72891 -0.00002 0.00000 0.00474 0.00472 -0.72419 D76 2.42309 -0.00005 0.00000 0.00400 0.00397 2.42706 D77 0.00052 0.00000 0.00000 0.00248 0.00248 0.00300 D78 -2.97154 -0.00001 0.00000 0.00149 0.00149 -2.97006 D79 2.97259 0.00003 0.00000 0.00314 0.00314 2.97572 D80 0.00053 0.00001 0.00000 0.00214 0.00214 0.00267 D81 0.72641 0.00005 0.00000 0.00752 0.00753 0.73394 D82 2.75364 0.00004 0.00000 0.00667 0.00668 2.76031 D83 -1.46976 0.00000 0.00000 0.00647 0.00649 -1.46327 D84 0.00853 0.00000 0.00000 0.00712 0.00711 0.01564 D85 2.09981 -0.00002 0.00000 0.00809 0.00809 2.10790 D86 -2.15266 -0.00002 0.00000 0.00794 0.00794 -2.14473 D87 -2.08157 0.00001 0.00000 0.00790 0.00790 -2.07367 D88 0.00972 -0.00001 0.00000 0.00887 0.00887 0.01859 D89 2.04042 -0.00001 0.00000 0.00871 0.00872 2.04914 D90 2.17057 0.00004 0.00000 0.00781 0.00780 2.17837 D91 -2.02133 0.00002 0.00000 0.00879 0.00878 -2.01255 D92 0.00938 0.00002 0.00000 0.00863 0.00862 0.01800 D93 0.00977 0.00001 0.00000 0.00027 0.00027 0.01004 D94 -3.12358 -0.00001 0.00000 -0.00032 -0.00033 -3.12391 D95 -0.00916 -0.00001 0.00000 0.00045 0.00045 -0.00871 D96 3.12417 -0.00002 0.00000 0.00065 0.00066 3.12482 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.025032 0.001800 NO RMS Displacement 0.006334 0.001200 NO Predicted change in Energy=-7.984872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.283803 6.735388 -2.732331 2 6 0 -0.421977 7.998533 -1.127977 3 6 0 0.008078 5.528492 -0.087942 4 6 0 0.516006 5.454926 -2.193165 5 1 0 1.043561 7.489203 -2.954085 6 1 0 1.488472 5.038939 -1.917812 7 6 0 -1.529418 7.226378 -0.784391 8 6 0 -1.308268 5.954153 -0.250761 9 1 0 0.220115 4.475587 0.160738 10 1 0 -0.556466 8.925296 -1.709675 11 6 0 1.068583 6.515055 0.262319 12 1 0 1.095016 6.596298 1.385295 13 1 0 2.074378 6.128778 -0.052011 14 6 0 0.833599 7.897859 -0.330946 15 1 0 0.766037 8.650111 0.504274 16 1 0 1.713440 8.199592 -0.959307 17 1 0 -2.146751 5.253706 -0.117750 18 1 0 -2.544335 7.539007 -1.073611 19 6 0 -0.573647 4.569371 -2.688931 20 6 0 -0.951437 6.641835 -3.559162 21 8 0 -0.851067 3.388660 -2.551975 22 8 0 -1.443005 5.322727 -3.502630 23 8 0 -1.587237 7.425326 -4.245949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.160465 0.000000 3 C 2.919832 2.714355 0.000000 4 C 1.408617 2.912795 2.166880 0.000000 5 H 1.092998 2.396223 3.623726 2.235083 0.000000 6 H 2.234415 3.610103 2.404090 1.092956 2.697332 7 C 2.706162 1.393090 2.394108 3.050647 3.375925 8 C 3.050116 2.394684 1.393006 2.711114 3.898133 9 H 3.671595 3.805814 1.102457 2.566616 4.411584 10 H 2.558823 1.102429 3.806180 3.664345 2.484151 11 C 3.103604 2.520992 1.490189 2.731047 3.360781 12 H 4.199079 3.253317 2.119451 3.800442 4.430592 13 H 3.279978 3.299314 2.152029 2.732607 3.366805 14 C 2.724016 1.490592 2.520801 3.088147 2.663070 15 H 3.791349 2.121362 3.266455 4.189022 3.658548 16 H 2.707651 2.151483 3.286688 3.238742 2.220930 17 H 3.865102 3.395509 2.172483 3.382028 4.818749 18 H 3.375725 2.172216 3.395368 3.868137 4.051131 19 C 2.329965 3.770773 2.832571 1.489072 3.348297 20 C 1.489369 2.834011 3.769558 2.329826 2.250371 21 O 3.538509 4.843843 3.374680 2.503415 4.534949 22 O 2.360262 3.720405 3.715921 2.360063 3.343282 23 O 2.503566 3.377594 4.840664 3.538365 2.931568 6 7 8 9 10 6 H 0.000000 7 C 3.895792 0.000000 8 C 3.382075 1.397221 0.000000 9 H 2.499293 3.394258 2.165974 0.000000 10 H 4.396460 2.165435 3.394308 4.888910 0.000000 11 C 2.666119 2.889843 2.495453 2.211255 3.512664 12 H 3.672967 3.462975 2.977382 2.600463 4.210756 13 H 2.238805 3.837767 3.392977 2.493310 4.182069 14 C 3.334730 2.498069 2.893444 3.511420 2.211063 15 H 4.407831 2.992789 3.484396 4.224063 2.593513 16 H 3.310448 3.390261 3.830765 4.165662 2.498434 17 H 4.062166 2.171854 1.100623 2.507006 4.306252 18 H 4.819392 1.100655 2.171798 4.307011 2.505593 19 C 2.251100 3.405945 2.898614 2.959640 4.464675 20 C 3.349098 2.893978 3.397904 4.461258 2.964928 21 O 2.932410 4.279322 3.476546 3.112499 5.608083 22 O 3.344509 3.319666 3.315344 4.111433 4.120575 23 O 4.535973 3.467752 4.266579 5.602354 3.121711 11 12 13 14 15 11 C 0.000000 12 H 1.126221 0.000000 13 H 1.122335 1.800992 0.000000 14 C 1.522935 2.169766 2.178758 0.000000 15 H 2.169917 2.258888 2.894534 1.126073 0.000000 16 H 2.178503 2.906916 2.289483 1.122498 1.800724 17 H 3.474742 3.817165 4.311381 3.989923 4.517391 18 H 3.985770 4.492193 4.936083 3.477177 3.831819 19 C 3.897754 4.846874 4.049337 4.315005 5.351986 20 C 4.324381 5.351420 4.660353 3.896836 4.847103 21 O 4.623814 5.438591 4.724012 5.301315 6.295915 22 O 4.680231 5.652906 4.992842 4.676944 5.657440 23 O 5.310975 6.292271 5.716430 4.627200 5.440828 16 17 18 19 20 16 H 0.000000 17 H 4.928239 0.000000 18 H 4.310230 2.508854 0.000000 19 C 4.626108 3.090945 3.913005 0.000000 20 C 4.035769 3.898589 3.085483 2.279284 0.000000 21 O 5.679644 3.329060 4.719968 1.220572 3.406999 22 O 4.970714 3.457953 3.467702 1.409055 1.408858 23 O 4.721861 4.697980 3.315522 3.407073 1.220564 21 22 23 21 O 0.000000 22 O 2.234894 0.000000 23 O 4.439162 2.234781 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 0.279960 -0.705246 -1.025428 2 6 0 -1.304940 -1.359146 0.289151 3 6 0 -1.304453 1.355163 0.304897 4 6 0 0.276698 0.703367 -1.025701 5 1 0 -0.136196 -1.351233 -1.802706 6 1 0 -0.146411 1.346080 -1.801879 7 6 0 -0.850594 -0.707010 1.433262 8 6 0 -0.848510 0.690188 1.440850 9 1 0 -1.153969 2.442747 0.205262 10 1 0 -1.156779 -2.446096 0.179891 11 6 0 -2.404297 0.764536 -0.508839 12 1 0 -3.377550 1.122707 -0.069675 13 1 0 -2.364191 1.161047 -1.558032 14 6 0 -2.397628 -0.758270 -0.527454 15 1 0 -3.375324 -1.135715 -0.115525 16 1 0 -2.335181 -1.128088 -1.585441 17 1 0 -0.351257 1.240912 2.253755 18 1 0 -0.357111 -1.267905 2.241539 19 6 0 1.466132 1.141878 -0.244491 20 6 0 1.470147 -1.137400 -0.241262 21 8 0 1.947116 2.223034 0.054764 22 8 0 2.156035 0.003983 0.218828 23 8 0 1.954208 -2.216118 0.061771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573892 0.8572609 0.6505871 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5460999561 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514973218577E-01 A.U. after 13 cycles Convg = 0.8545D-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 0.000063745 -0.000472116 0.000041776 2 6 -0.000203499 0.000144671 0.000117697 3 6 -0.000275654 -0.000119758 0.000085728 4 6 0.000035700 0.000238719 -0.000194469 5 1 0.000013976 -0.000030893 -0.000055744 6 1 -0.000164069 -0.000007996 0.000165212 7 6 0.000114579 0.000248364 -0.000109538 8 6 0.000291709 -0.000276976 -0.000093507 9 1 -0.000009192 0.000059968 -0.000200755 10 1 -0.000016839 0.000008067 0.000015167 11 6 0.000136589 0.000089592 0.000010209 12 1 0.000063146 -0.000004045 0.000012150 13 1 -0.000004779 0.000018013 -0.000081401 14 6 -0.000027578 0.000013297 0.000079300 15 1 -0.000049081 -0.000020520 0.000001192 16 1 0.000033307 0.000027873 0.000061187 17 1 0.000009352 0.000005819 -0.000006848 18 1 0.000011621 -0.000002817 -0.000007675 19 6 0.000006778 0.000077582 0.000197031 20 6 -0.000052559 0.000010573 -0.000000059 21 8 0.000002678 0.000021180 -0.000019306 22 8 -0.000001251 -0.000017203 -0.000018829 23 8 0.000021323 -0.000011395 0.000001484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472116 RMS 0.000118132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000267594 RMS 0.000058517 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 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04120 -0.00113 0.00340 0.00641 0.00793 Eigenvalues --- 0.01015 0.01039 0.01069 0.01315 0.01513 Eigenvalues --- 0.01680 0.01987 0.02062 0.02268 0.02395 Eigenvalues --- 0.02607 0.02800 0.02985 0.03202 0.03376 Eigenvalues --- 0.03521 0.03619 0.03699 0.03962 0.04345 Eigenvalues --- 0.04613 0.04734 0.04876 0.05871 0.07695 Eigenvalues --- 0.08020 0.08406 0.09990 0.10570 0.10824 Eigenvalues --- 0.11114 0.12747 0.14738 0.15450 0.22669 Eigenvalues --- 0.28042 0.28454 0.29015 0.30846 0.31920 Eigenvalues --- 0.32007 0.32900 0.34039 0.34264 0.34743 Eigenvalues --- 0.35200 0.35935 0.36097 0.36277 0.36699 Eigenvalues --- 0.38002 0.40163 0.44342 0.46454 0.54873 Eigenvalues --- 0.62989 1.16854 1.177751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R8 D11 D16 D13 1 0.56484 0.51835 0.13695 -0.13419 -0.13125 D55 D18 D56 D31 D62 1 -0.12966 0.12704 -0.11977 0.11976 0.11940 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.35296 0.56484 0.00014 -0.04120 2 R2 0.05909 -0.10420 -0.00004 -0.00113 3 R3 0.01039 -0.00461 -0.00003 0.00340 4 R4 0.00521 0.01176 0.00000 0.00641 5 R5 0.04841 -0.10176 0.00003 0.00793 6 R6 0.00593 -0.00083 0.00001 0.01015 7 R7 0.01882 -0.01278 -0.00003 0.01039 8 R8 -0.46807 0.51835 0.00003 0.01069 9 R9 0.04849 -0.10703 0.00009 0.01315 10 R10 0.00593 -0.00114 0.00003 0.01513 11 R11 0.02330 -0.01250 -0.00001 0.01680 12 R12 0.01040 -0.00616 0.00002 0.01987 13 R13 0.06048 0.09056 -0.00005 0.02062 14 R14 0.00424 0.01318 0.00011 0.02268 15 R15 -0.03091 0.11020 0.00007 0.02395 16 R16 -0.00225 -0.00038 0.00010 0.02607 17 R17 -0.00224 -0.00030 0.00000 0.02800 18 R18 -0.00181 0.00150 0.00002 0.02985 19 R19 0.00636 -0.00245 0.00008 0.03202 20 R20 0.00152 0.00205 0.00000 0.03376 21 R21 -0.00238 0.00107 -0.00010 0.03521 22 R22 -0.00132 -0.00011 0.00022 0.03619 23 R23 0.00058 -0.00465 -0.00012 0.03699 24 R24 -0.00111 -0.00064 0.00005 0.03962 25 R25 -0.00044 0.00109 -0.00021 0.04345 26 R26 0.00059 -0.00452 -0.00011 0.04613 27 A1 0.01880 -0.02997 -0.00011 0.04734 28 A2 0.07466 -0.10455 0.00021 0.04876 29 A3 0.06674 0.01381 -0.00013 0.05871 30 A4 -0.04676 0.04276 -0.00002 0.07695 31 A5 -0.01109 0.01604 -0.00007 0.08020 32 A6 -0.02290 0.00578 0.00001 0.08406 33 A7 0.04616 -0.03817 0.00002 0.09990 34 A8 0.05495 -0.01864 0.00005 0.10570 35 A9 0.04092 -0.05904 0.00002 0.10824 36 A10 -0.01637 0.01284 -0.00001 0.11114 37 A11 -0.03668 0.03214 0.00002 0.12747 38 A12 -0.00196 -0.00016 0.00008 0.14738 39 A13 0.06173 -0.03202 0.00007 0.15450 40 A14 -0.00232 -0.01927 0.00020 0.22669 41 A15 0.08804 -0.06472 0.00000 0.28042 42 A16 -0.01466 0.01846 -0.00002 0.28454 43 A17 -0.04701 0.02874 0.00012 0.29015 44 A18 0.00393 -0.00207 0.00003 0.30846 45 A19 0.01228 -0.00519 -0.00002 0.31920 46 A20 -0.04456 0.03665 -0.00004 0.32007 47 A21 -0.01729 0.02205 -0.00012 0.32900 48 A22 -0.00763 0.01409 0.00002 0.34039 49 A23 0.07133 -0.10468 0.00002 0.34264 50 A24 0.07781 -0.00598 0.00011 0.34743 51 A25 0.04540 -0.06770 -0.00006 0.35200 52 A26 -0.02861 0.01068 -0.00012 0.35935 53 A27 0.08810 -0.05541 0.00000 0.36097 54 A28 -0.01789 0.01642 -0.00015 0.36277 55 A29 -0.00458 0.02025 -0.00001 0.36699 56 A30 0.02437 -0.03575 0.00015 0.38002 57 A31 -0.01788 0.01562 0.00031 0.40163 58 A32 -0.00523 0.02182 -0.00009 0.44342 59 A33 0.02471 -0.03543 -0.00006 0.46454 60 A34 -0.00129 -0.01904 0.00006 0.54873 61 A35 0.01464 -0.00628 -0.00018 0.62989 62 A36 -0.01853 0.02546 -0.00002 1.16854 63 A37 0.00296 0.00408 -0.00004 1.17775 64 A38 0.00796 -0.01337 0.000001000.00000 65 A39 -0.00433 0.00708 0.000001000.00000 66 A40 -0.11523 0.09675 0.000001000.00000 67 A41 -0.01530 0.01090 0.000001000.00000 68 A42 0.00417 -0.01129 0.000001000.00000 69 A43 0.00088 0.00547 0.000001000.00000 70 A44 0.00447 -0.00840 0.000001000.00000 71 A45 0.00381 0.00313 0.000001000.00000 72 A46 0.00320 -0.00108 0.000001000.00000 73 A47 -0.00342 0.00221 0.000001000.00000 74 A48 0.00456 -0.00913 0.000001000.00000 75 A49 -0.00117 0.00696 0.000001000.00000 76 A50 0.00609 -0.01021 0.000001000.00000 77 A51 -0.00413 0.00261 0.000001000.00000 78 A52 -0.00200 0.00765 0.000001000.00000 79 A53 0.00813 -0.01033 0.000001000.00000 80 D1 0.02297 -0.01320 0.000001000.00000 81 D2 0.01639 -0.01313 0.000001000.00000 82 D3 0.00104 0.00201 0.000001000.00000 83 D4 0.04071 -0.01297 0.000001000.00000 84 D5 0.03413 -0.01290 0.000001000.00000 85 D6 0.01878 0.00224 0.000001000.00000 86 D7 0.04427 0.00049 0.000001000.00000 87 D8 0.03769 0.00056 0.000001000.00000 88 D9 0.02234 0.01570 0.000001000.00000 89 D10 -0.01036 0.01140 0.000001000.00000 90 D11 -0.09371 0.13695 0.000001000.00000 91 D12 0.07925 0.00846 0.000001000.00000 92 D13 0.08179 -0.13125 0.000001000.00000 93 D14 -0.00157 -0.00570 0.000001000.00000 94 D15 0.06051 -0.08978 0.000001000.00000 95 D16 0.17140 -0.13419 0.000001000.00000 96 D17 -0.08876 0.00149 0.000001000.00000 97 D18 -0.17211 0.12704 0.000001000.00000 98 D19 -0.11003 0.04295 0.000001000.00000 99 D20 0.00086 -0.00145 0.000001000.00000 100 D21 -0.04832 -0.00261 0.000001000.00000 101 D22 -0.04292 -0.00838 0.000001000.00000 102 D23 -0.00443 -0.02469 0.000001000.00000 103 D24 0.00097 -0.03047 0.000001000.00000 104 D25 -0.17171 0.11134 0.000001000.00000 105 D26 -0.16631 0.10557 0.000001000.00000 106 D27 -0.07513 0.03426 0.000001000.00000 107 D28 -0.09014 0.03170 0.000001000.00000 108 D29 0.01425 -0.00814 0.000001000.00000 109 D30 -0.00076 -0.01069 0.000001000.00000 110 D31 -0.14320 0.11976 0.000001000.00000 111 D32 -0.15820 0.11721 0.000001000.00000 112 D33 0.03405 -0.04307 0.000001000.00000 113 D34 0.03512 -0.03149 0.000001000.00000 114 D35 0.02856 -0.02680 0.000001000.00000 115 D36 0.10572 -0.11719 0.000001000.00000 116 D37 0.10679 -0.10561 0.000001000.00000 117 D38 0.10023 -0.10092 0.000001000.00000 118 D39 -0.04888 0.00864 0.000001000.00000 119 D40 -0.04781 0.02022 0.000001000.00000 120 D41 -0.05437 0.02490 0.000001000.00000 121 D42 0.00306 -0.00498 0.000001000.00000 122 D43 -0.01473 -0.00691 0.000001000.00000 123 D44 -0.02433 -0.01634 0.000001000.00000 124 D45 0.00227 0.00198 0.000001000.00000 125 D46 -0.01552 0.00006 0.000001000.00000 126 D47 -0.02512 -0.00937 0.000001000.00000 127 D48 0.02395 -0.01667 0.000001000.00000 128 D49 0.00616 -0.01859 0.000001000.00000 129 D50 -0.00344 -0.02802 0.000001000.00000 130 D51 0.01778 -0.04071 0.000001000.00000 131 D52 0.03084 -0.03081 0.000001000.00000 132 D53 -0.01406 -0.00279 0.000001000.00000 133 D54 -0.00100 0.00711 0.000001000.00000 134 D55 0.14800 -0.12966 0.000001000.00000 135 D56 0.16106 -0.11977 0.000001000.00000 136 D57 -0.05913 0.03459 0.000001000.00000 137 D58 -0.04869 0.02557 0.000001000.00000 138 D59 -0.05670 0.04872 0.000001000.00000 139 D60 -0.17498 0.10526 0.000001000.00000 140 D61 -0.16454 0.09625 0.000001000.00000 141 D62 -0.17254 0.11940 0.000001000.00000 142 D63 -0.01518 -0.02128 0.000001000.00000 143 D64 -0.00474 -0.03030 0.000001000.00000 144 D65 -0.01274 -0.00715 0.000001000.00000 145 D66 0.01516 -0.01286 0.000001000.00000 146 D67 -0.04697 0.04353 0.000001000.00000 147 D68 -0.10279 0.00777 0.000001000.00000 148 D69 -0.00060 0.03298 0.000001000.00000 149 D70 0.00297 0.02713 0.000001000.00000 150 D71 0.04158 0.02932 0.000001000.00000 151 D72 0.04516 0.02347 0.000001000.00000 152 D73 0.16673 -0.09570 0.000001000.00000 153 D74 0.17031 -0.10154 0.000001000.00000 154 D75 0.12297 0.01082 0.000001000.00000 155 D76 0.12654 0.00498 0.000001000.00000 156 D77 0.01192 0.00423 0.000001000.00000 157 D78 0.00190 -0.01136 0.000001000.00000 158 D79 0.02397 0.01239 0.000001000.00000 159 D80 0.01395 -0.00321 0.000001000.00000 160 D81 -0.06882 0.06931 0.000001000.00000 161 D82 -0.06126 0.04590 0.000001000.00000 162 D83 -0.05241 0.03608 0.000001000.00000 163 D84 0.04586 0.00048 0.000001000.00000 164 D85 0.04435 -0.01267 0.000001000.00000 165 D86 0.05293 -0.01704 0.000001000.00000 166 D87 0.05391 0.01751 0.000001000.00000 167 D88 0.05240 0.00437 0.000001000.00000 168 D89 0.06099 -0.00001 0.000001000.00000 169 D90 0.04821 0.01630 0.000001000.00000 170 D91 0.04670 0.00315 0.000001000.00000 171 D92 0.05528 -0.00122 0.000001000.00000 172 D93 -0.00567 -0.04273 0.000001000.00000 173 D94 -0.00281 -0.04734 0.000001000.00000 174 D95 0.00623 0.04177 0.000001000.00000 175 D96 0.00192 0.04633 0.000001000.00000 RFO step: Lambda0=4.762901611D-07 Lambda=-1.13279656D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06428719 RMS(Int)= 0.00268149 Iteration 2 RMS(Cart)= 0.00300149 RMS(Int)= 0.00096899 Iteration 3 RMS(Cart)= 0.00000897 RMS(Int)= 0.00096897 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00096897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08269 0.00021 0.00000 0.00392 0.00376 4.08645 R2 2.66190 -0.00027 0.00000 0.00060 -0.00107 2.66083 R3 2.06547 0.00000 0.00000 -0.00078 -0.00078 2.06468 R4 2.81450 0.00002 0.00000 -0.00233 -0.00225 2.81225 R5 2.63256 -0.00020 0.00000 -0.00077 -0.00041 2.63215 R6 2.08329 0.00000 0.00000 -0.00025 -0.00025 2.08304 R7 2.81681 0.00005 0.00000 -0.00185 -0.00076 2.81605 R8 4.09481 -0.00024 0.00000 0.02587 0.02492 4.11973 R9 2.63240 -0.00025 0.00000 -0.00145 -0.00116 2.63124 R10 2.08334 -0.00010 0.00000 0.00207 0.00207 2.08541 R11 2.81605 0.00015 0.00000 -0.00324 -0.00337 2.81268 R12 2.06539 -0.00010 0.00000 0.00189 0.00189 2.06728 R13 5.16388 0.00003 0.00000 -0.15576 -0.15716 5.00672 R14 2.81394 -0.00009 0.00000 0.00324 0.00279 2.81673 R15 2.64036 0.00018 0.00000 0.00110 0.00179 2.64215 R16 2.07994 -0.00001 0.00000 -0.00009 -0.00009 2.07985 R17 2.07988 -0.00001 0.00000 0.00020 0.00020 2.08008 R18 2.12825 0.00001 0.00000 -0.00072 -0.00072 2.12752 R19 2.12091 -0.00001 0.00000 0.00079 0.00401 2.12492 R20 2.87793 0.00000 0.00000 -0.00029 0.00015 2.87808 R21 2.12797 -0.00001 0.00000 0.00101 0.00101 2.12898 R22 2.12121 0.00000 0.00000 -0.00123 -0.00123 2.11998 R23 2.30655 -0.00002 0.00000 -0.00025 -0.00025 2.30629 R24 2.66273 -0.00002 0.00000 -0.00101 -0.00066 2.66207 R25 2.66236 -0.00003 0.00000 0.00047 0.00114 2.66349 R26 2.30653 -0.00002 0.00000 0.00019 0.00019 2.30672 A1 1.87663 -0.00001 0.00000 0.01473 0.01181 1.88844 A2 1.54531 0.00004 0.00000 -0.00117 -0.00096 1.54435 A3 1.74979 -0.00003 0.00000 -0.03753 -0.03469 1.71510 A4 2.20186 -0.00003 0.00000 0.00144 0.00199 2.20384 A5 1.86723 0.00004 0.00000 0.00207 0.00166 1.86889 A6 2.10272 -0.00001 0.00000 0.00727 0.00692 2.10964 A7 1.68986 -0.00013 0.00000 0.02114 0.02135 1.71121 A8 1.71077 0.00008 0.00000 -0.01506 -0.01469 1.69609 A9 1.65330 0.00003 0.00000 -0.00180 -0.00265 1.65065 A10 2.09337 0.00000 0.00000 0.00386 0.00417 2.09755 A11 2.09474 0.00002 0.00000 -0.01013 -0.01066 2.08408 A12 2.02826 -0.00001 0.00000 0.00426 0.00459 2.03285 A13 1.68940 -0.00006 0.00000 -0.00246 -0.00263 1.68677 A14 1.71292 -0.00007 0.00000 0.01618 0.01721 1.73013 A15 1.65491 0.00005 0.00000 -0.01707 -0.01832 1.63659 A16 2.09434 0.00000 0.00000 -0.00097 -0.00074 2.09359 A17 2.09170 0.00000 0.00000 0.01268 0.01313 2.10484 A18 2.02906 0.00003 0.00000 -0.01039 -0.01088 2.01818 A19 1.87797 0.00009 0.00000 -0.01699 -0.01758 1.86040 A20 2.20072 0.00002 0.00000 0.00126 0.00138 2.20210 A21 1.74139 0.00004 0.00000 -0.08388 -0.08515 1.65624 A22 1.86767 0.00002 0.00000 -0.00255 -0.00117 1.86651 A23 1.54751 -0.00006 0.00000 -0.00662 -0.00763 1.53988 A24 1.74378 -0.00010 0.00000 0.04809 0.04983 1.79361 A25 0.91352 -0.00004 0.00000 0.03508 0.03768 0.95119 A26 2.10438 -0.00001 0.00000 -0.00905 -0.01082 2.09356 A27 2.54072 -0.00006 0.00000 0.09617 0.09686 2.63758 A28 2.06356 0.00000 0.00000 -0.00191 -0.00270 2.06086 A29 2.10689 0.00000 0.00000 0.00244 0.00279 2.10969 A30 2.10010 0.00000 0.00000 0.00016 0.00057 2.10067 A31 2.06286 0.00003 0.00000 0.00124 0.00038 2.06323 A32 2.10750 -0.00001 0.00000 -0.00131 -0.00084 2.10666 A33 2.10024 -0.00001 0.00000 -0.00043 -0.00005 2.10019 A34 1.87426 0.00003 0.00000 0.00293 0.00383 1.87809 A35 1.92205 -0.00004 0.00000 -0.00284 -0.00235 1.91970 A36 1.98204 -0.00002 0.00000 0.00414 0.00103 1.98307 A37 1.85778 0.00000 0.00000 -0.00016 -0.00095 1.85682 A38 1.90345 -0.00001 0.00000 0.00088 0.00169 1.90514 A39 1.91950 0.00003 0.00000 -0.00495 -0.00316 1.91634 A40 1.36255 -0.00001 0.00000 0.05980 0.05845 1.42100 A41 1.98187 0.00000 0.00000 -0.00286 -0.00498 1.97689 A42 1.87648 0.00000 0.00000 -0.00497 -0.00426 1.87222 A43 1.92065 0.00002 0.00000 0.00401 0.00457 1.92523 A44 1.90380 0.00003 0.00000 -0.00224 -0.00167 1.90213 A45 1.91899 -0.00003 0.00000 0.00387 0.00453 1.92351 A46 1.85736 0.00000 0.00000 0.00223 0.00192 1.85928 A47 2.35215 0.00000 0.00000 -0.00149 -0.00100 2.35116 A48 1.90264 0.00003 0.00000 0.00067 -0.00031 1.90233 A49 2.02835 -0.00003 0.00000 0.00080 0.00130 2.02965 A50 1.90278 -0.00002 0.00000 -0.00016 -0.00036 1.90242 A51 2.35192 0.00000 0.00000 0.00046 0.00055 2.35247 A52 2.02845 0.00002 0.00000 -0.00029 -0.00019 2.02826 A53 1.88441 -0.00006 0.00000 -0.00003 0.00008 1.88449 D1 -1.01077 -0.00002 0.00000 0.08543 0.08595 -0.92482 D2 -3.13369 -0.00001 0.00000 0.07980 0.08001 -3.05367 D3 1.10159 -0.00002 0.00000 0.07831 0.07820 1.17979 D4 3.04447 -0.00001 0.00000 0.08122 0.08163 3.12609 D5 0.92155 0.00001 0.00000 0.07560 0.07569 0.99724 D6 -1.12635 0.00000 0.00000 0.07410 0.07387 -1.05248 D7 0.93734 0.00000 0.00000 0.07697 0.07710 1.01444 D8 -1.18558 0.00001 0.00000 0.07134 0.07116 -1.11441 D9 3.04970 0.00000 0.00000 0.06985 0.06934 3.11905 D10 0.00816 0.00002 0.00000 -0.09572 -0.09540 -0.08724 D11 -1.76504 0.00001 0.00000 -0.07380 -0.07185 -1.83689 D12 1.86888 -0.00005 0.00000 -0.04960 -0.04710 1.82178 D13 1.77788 0.00004 0.00000 -0.08469 -0.08610 1.69178 D14 0.00468 0.00004 0.00000 -0.06277 -0.06255 -0.05787 D15 0.87885 0.00001 0.00000 -0.08542 -0.08592 0.79293 D16 -2.64458 -0.00002 0.00000 -0.03856 -0.03780 -2.68239 D17 -1.85860 0.00004 0.00000 -0.06038 -0.06182 -1.92041 D18 2.65139 0.00004 0.00000 -0.03846 -0.03827 2.61312 D19 -2.75763 0.00001 0.00000 -0.06112 -0.06163 -2.81926 D20 0.00212 -0.00002 0.00000 -0.01426 -0.01352 -0.01140 D21 -1.95143 0.00003 0.00000 0.01215 0.01326 -1.93817 D22 1.20035 0.00002 0.00000 0.01136 0.01275 1.21309 D23 0.00397 0.00001 0.00000 0.01379 0.01285 0.01682 D24 -3.12744 0.00001 0.00000 0.01300 0.01234 -3.11510 D25 2.68446 0.00001 0.00000 0.03457 0.03399 2.71844 D26 -0.44695 0.00000 0.00000 0.03377 0.03347 -0.41348 D27 1.15088 -0.00004 0.00000 -0.00075 -0.00144 1.14943 D28 -1.82116 -0.00002 0.00000 -0.00538 -0.00594 -1.82710 D29 2.95484 -0.00003 0.00000 -0.00445 -0.00439 2.95045 D30 -0.01720 -0.00001 0.00000 -0.00908 -0.00888 -0.02608 D31 -0.58566 0.00000 0.00000 -0.00924 -0.00872 -0.59438 D32 2.72548 0.00002 0.00000 -0.01387 -0.01321 2.71228 D33 -1.20718 0.00013 0.00000 0.07051 0.07075 -1.13642 D34 2.96830 0.00010 0.00000 0.07857 0.07886 3.04716 D35 0.95229 0.00009 0.00000 0.07658 0.07656 1.02885 D36 0.55013 0.00000 0.00000 0.09223 0.09201 0.64214 D37 -1.55757 -0.00004 0.00000 0.10029 0.10011 -1.45746 D38 2.70960 -0.00004 0.00000 0.09830 0.09781 2.80741 D39 -2.97602 0.00002 0.00000 0.08767 0.08791 -2.88810 D40 1.19946 -0.00001 0.00000 0.09574 0.09602 1.29548 D41 -0.81655 -0.00001 0.00000 0.09375 0.09372 -0.72284 D42 0.99665 0.00001 0.00000 0.07903 0.07883 1.07548 D43 -3.05868 0.00003 0.00000 0.07419 0.07395 -2.98473 D44 -0.94990 0.00000 0.00000 0.06743 0.06555 -0.88435 D45 3.12094 -0.00002 0.00000 0.08113 0.08140 -3.08084 D46 -0.93439 0.00000 0.00000 0.07629 0.07652 -0.85787 D47 1.17439 -0.00003 0.00000 0.06953 0.06812 1.24251 D48 -1.11284 0.00001 0.00000 0.06973 0.06922 -1.04362 D49 1.11502 0.00003 0.00000 0.06489 0.06434 1.17935 D50 -3.05939 0.00000 0.00000 0.05813 0.05593 -3.00346 D51 -1.14819 -0.00007 0.00000 0.00715 0.00830 -1.13989 D52 1.82413 -0.00006 0.00000 0.00382 0.00489 1.82902 D53 -2.95466 0.00006 0.00000 -0.01023 -0.01025 -2.96491 D54 0.01767 0.00007 0.00000 -0.01355 -0.01365 0.00401 D55 0.58930 -0.00004 0.00000 -0.01161 -0.01209 0.57721 D56 -2.72157 -0.00003 0.00000 -0.01493 -0.01549 -2.73706 D57 -2.99395 0.00001 0.00000 0.08929 0.08832 -2.90563 D58 -0.97795 0.00001 0.00000 0.08924 0.08808 -0.88987 D59 1.18339 0.00001 0.00000 0.08359 0.08288 1.26627 D60 1.53208 0.00005 0.00000 0.09995 0.10010 1.63219 D61 -2.73510 0.00005 0.00000 0.09990 0.09987 -2.63523 D62 -0.57376 0.00005 0.00000 0.09424 0.09466 -0.47909 D63 -1.22170 -0.00004 0.00000 0.09675 0.09637 -1.12534 D64 0.79430 -0.00005 0.00000 0.09671 0.09613 0.89043 D65 2.95564 -0.00005 0.00000 0.09105 0.09093 3.04657 D66 1.23438 0.00006 0.00000 0.08477 0.08338 1.31776 D67 -2.80656 0.00007 0.00000 0.14384 0.14145 -2.66510 D68 -1.22532 0.00005 0.00000 0.10457 0.10754 -1.11778 D69 3.12437 -0.00001 0.00000 0.00798 0.00832 3.13269 D70 -0.00756 0.00002 0.00000 0.01031 0.01000 0.00244 D71 -1.20422 0.00006 0.00000 0.00790 0.00905 -1.19517 D72 1.94704 0.00008 0.00000 0.01023 0.01072 1.95776 D73 0.44242 -0.00007 0.00000 0.02722 0.02732 0.46974 D74 -2.68951 -0.00005 0.00000 0.02955 0.02900 -2.66051 D75 -0.72419 0.00001 0.00000 -0.02453 -0.02676 -0.75095 D76 2.42706 0.00003 0.00000 -0.02220 -0.02508 2.40198 D77 0.00300 0.00001 0.00000 -0.03012 -0.02988 -0.02688 D78 -2.97006 0.00000 0.00000 -0.02672 -0.02641 -2.99646 D79 2.97572 -0.00001 0.00000 -0.02528 -0.02519 2.95054 D80 0.00267 -0.00002 0.00000 -0.02188 -0.02171 -0.01904 D81 0.73394 -0.00006 0.00000 -0.03143 -0.03268 0.70126 D82 2.76031 -0.00005 0.00000 -0.02950 -0.02988 2.73043 D83 -1.46327 -0.00004 0.00000 -0.03116 -0.03008 -1.49335 D84 0.01564 -0.00002 0.00000 -0.12565 -0.12585 -0.11021 D85 2.10790 0.00000 0.00000 -0.13539 -0.13560 1.97230 D86 -2.14473 -0.00001 0.00000 -0.13180 -0.13169 -2.27641 D87 -2.07367 -0.00005 0.00000 -0.13265 -0.13257 -2.20624 D88 0.01859 -0.00003 0.00000 -0.14239 -0.14232 -0.12374 D89 2.04914 -0.00004 0.00000 -0.13880 -0.13841 1.91074 D90 2.17837 -0.00006 0.00000 -0.13016 -0.13061 2.04776 D91 -2.01255 -0.00005 0.00000 -0.13990 -0.14036 -2.15291 D92 0.01800 -0.00006 0.00000 -0.13631 -0.13644 -0.11844 D93 0.01004 -0.00001 0.00000 -0.00162 -0.00192 0.00812 D94 -3.12391 0.00001 0.00000 0.00024 -0.00057 -3.12448 D95 -0.00871 0.00000 0.00000 -0.00729 -0.00653 -0.01524 D96 3.12482 0.00000 0.00000 -0.00666 -0.00612 3.11870 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.281250 0.001800 NO RMS Displacement 0.064251 0.001200 NO Predicted change in Energy=-3.529330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324899 6.703183 -2.709201 2 6 0 -0.450590 7.978403 -1.144386 3 6 0 0.024787 5.540639 -0.054597 4 6 0 0.488612 5.408412 -2.180646 5 1 0 1.116035 7.438031 -2.876056 6 1 0 1.437814 4.936956 -1.909573 7 6 0 -1.544789 7.197095 -0.780549 8 6 0 -1.298446 5.947667 -0.203386 9 1 0 0.251902 4.501419 0.239119 10 1 0 -0.594519 8.880841 -1.760786 11 6 0 1.097490 6.535836 0.217876 12 1 0 1.232053 6.594495 1.334103 13 1 0 2.075369 6.171375 -0.200842 14 6 0 0.791290 7.926500 -0.322373 15 1 0 0.648953 8.632947 0.543604 16 1 0 1.664120 8.314548 -0.910700 17 1 0 -2.126155 5.243745 -0.027333 18 1 0 -2.565383 7.480037 -1.080004 19 6 0 -0.630041 4.578171 -2.710795 20 6 0 -0.883204 6.671231 -3.577613 21 8 0 -0.966403 3.411447 -2.587968 22 8 0 -1.438772 5.376336 -3.543462 23 8 0 -1.457543 7.485907 -4.282214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.162456 0.000000 3 C 2.913503 2.712252 0.000000 4 C 1.408050 2.925883 2.180069 0.000000 5 H 1.092584 2.396872 3.570931 2.235310 0.000000 6 H 2.235519 3.660872 2.408737 1.093955 2.700557 7 C 2.731186 1.392872 2.394665 3.048668 3.395465 8 C 3.079799 2.393371 1.392391 2.719178 3.897957 9 H 3.680446 3.807492 1.103553 2.594981 4.367462 10 H 2.546962 1.102298 3.801522 3.661587 2.500305 11 C 3.031944 2.516607 1.488405 2.719325 3.222843 12 H 4.145245 3.299909 2.120517 3.783247 4.295399 13 H 3.104647 3.245935 2.150373 2.649441 3.111512 14 C 2.722310 1.490189 2.520230 3.144131 2.620182 15 H 3.796017 2.118191 3.210887 4.224320 3.652405 16 H 2.761271 2.153973 3.333901 3.382338 2.220653 17 H 3.915360 3.396127 2.171506 3.391294 4.841685 18 H 3.407567 2.173675 3.394363 3.850964 4.096389 19 C 2.329718 3.747989 2.900092 1.490551 3.354831 20 C 1.488177 2.795791 3.809767 2.329830 2.253247 21 O 3.538034 4.817373 3.454546 2.504166 4.542348 22 O 2.359459 3.674619 3.786975 2.360742 3.350083 23 O 2.502824 3.332038 4.884067 3.538374 2.933067 6 7 8 9 10 6 H 0.000000 7 C 3.908816 0.000000 8 C 3.379309 1.398167 0.000000 9 H 2.492580 3.396246 2.165876 0.000000 10 H 4.439228 2.167690 3.394778 4.888290 0.000000 11 C 2.682961 2.900992 2.502781 2.203252 3.503862 12 H 3.648453 3.541996 3.030789 2.557470 4.259353 13 H 2.202278 3.807060 3.381224 2.511444 4.111318 14 C 3.445950 2.489824 2.880439 3.512462 2.213654 15 H 4.505633 2.937271 3.400159 4.161716 2.630188 16 H 3.529460 3.400402 3.857358 4.225683 2.478867 17 H 4.042131 2.172762 1.100729 2.505434 4.310364 18 H 4.814669 1.100610 2.172958 4.306895 2.511975 19 C 2.246489 3.379552 2.934176 3.079887 4.406444 20 C 3.343232 2.921950 3.475828 4.534754 2.875166 21 O 2.927057 4.234669 3.496984 3.265690 5.544078 22 O 3.337274 3.310602 3.391492 4.234593 4.021474 23 O 4.528761 3.514638 4.362148 5.680829 3.008032 11 12 13 14 15 11 C 0.000000 12 H 1.125838 0.000000 13 H 1.124458 1.801740 0.000000 14 C 1.523015 2.170812 2.178094 0.000000 15 H 2.169137 2.262781 2.940782 1.126607 0.000000 16 H 2.181415 2.860840 2.294824 1.121848 1.801927 17 H 3.481596 3.867247 4.306206 3.974381 4.417452 18 H 3.999081 4.586134 4.901235 3.469954 3.781172 19 C 3.923510 4.888165 4.019628 4.351557 5.354265 20 C 4.283366 5.348379 4.517255 3.869911 4.814589 21 O 4.679127 5.508870 4.750574 5.348655 6.299221 22 O 4.682385 5.692790 4.914711 4.674604 5.627453 23 O 5.261335 6.290594 5.555814 4.575119 5.389022 16 17 18 19 20 16 H 0.000000 17 H 4.957454 0.000000 18 H 4.314367 2.510387 0.000000 19 C 4.739623 3.143615 3.850436 0.000000 20 C 4.037545 4.023324 3.118003 2.279554 0.000000 21 O 5.811478 3.355472 4.624296 1.220439 3.407713 22 O 5.019209 3.585142 3.429787 1.408704 1.409459 23 O 4.668890 4.855754 3.388435 3.407205 1.220666 21 22 23 21 O 0.000000 22 O 2.235373 0.000000 23 O 4.439922 2.235261 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 0.270128 -0.695654 -1.016894 2 6 0 -1.268533 -1.334463 0.361750 3 6 0 -1.356386 1.373309 0.233041 4 6 0 0.298300 0.712101 -1.022952 5 1 0 -0.184728 -1.336332 -1.776090 6 1 0 -0.086912 1.362186 -1.813988 7 6 0 -0.846513 -0.610162 1.474126 8 6 0 -0.908061 0.785306 1.412876 9 1 0 -1.260451 2.463276 0.089525 10 1 0 -1.070331 -2.416887 0.297466 11 6 0 -2.388448 0.702091 -0.603417 12 1 0 -3.393016 1.104327 -0.292675 13 1 0 -2.252935 0.986453 -1.682851 14 6 0 -2.393247 -0.814726 -0.466232 15 1 0 -3.351425 -1.134566 0.032607 16 1 0 -2.385146 -1.295542 -1.479787 17 1 0 -0.459959 1.397043 2.210741 18 1 0 -0.334056 -1.108171 2.311214 19 6 0 1.494776 1.126008 -0.236271 20 6 0 1.455299 -1.153198 -0.241848 21 8 0 1.994320 2.197401 0.067115 22 8 0 2.162499 -0.026167 0.223172 23 8 0 1.922563 -2.241916 0.052058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2542963 0.8522760 0.6486603 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1169042299 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.511665050067E-01 A.U. after 15 cycles Convg = 0.4378D-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 -0.000339189 -0.002672483 -0.000223545 2 6 -0.001343582 0.001070016 0.001116256 3 6 -0.002090260 -0.001610014 0.001306688 4 6 0.001032286 0.000665451 -0.002107639 5 1 0.000169795 -0.000213156 -0.000512349 6 1 -0.000828218 0.000521003 0.001094577 7 6 0.000945261 0.001142389 -0.000785044 8 6 0.001933937 -0.001364620 -0.000823197 9 1 -0.000408434 0.000290558 -0.001336068 10 1 -0.000283852 0.000224370 0.000340232 11 6 0.002007398 0.001163237 -0.000271597 12 1 -0.000042799 0.000260236 0.000038916 13 1 -0.000673363 0.000240353 0.000701544 14 6 -0.000197926 -0.000086648 0.000778412 15 1 0.000224479 0.000138323 -0.000195545 16 1 0.000163935 -0.000323894 0.000087730 17 1 0.000097513 0.000059685 -0.000125559 18 1 0.000122055 -0.000050694 -0.000023282 19 6 0.000037397 0.000550052 0.001228379 20 6 -0.000645152 -0.000268845 -0.000084160 21 8 0.000004113 0.000265020 -0.000193099 22 8 0.000045107 0.000085678 -0.000177957 23 8 0.000069500 -0.000086017 0.000166308 ------------------------------------------------------------------- Cartesian Forces: Max 0.002672483 RMS 0.000850979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001781153 RMS 0.000381458 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 7 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04122 0.00105 0.00330 0.00643 0.00793 Eigenvalues --- 0.01016 0.01040 0.01070 0.01311 0.01512 Eigenvalues --- 0.01678 0.01986 0.02062 0.02274 0.02394 Eigenvalues --- 0.02599 0.02802 0.02982 0.03212 0.03378 Eigenvalues --- 0.03522 0.03646 0.03707 0.03959 0.04376 Eigenvalues --- 0.04616 0.04741 0.04933 0.05892 0.07695 Eigenvalues --- 0.08039 0.08406 0.09966 0.10577 0.10834 Eigenvalues --- 0.11160 0.12725 0.14778 0.15448 0.22658 Eigenvalues --- 0.28106 0.28494 0.29057 0.30843 0.31920 Eigenvalues --- 0.32006 0.32942 0.34042 0.34265 0.34768 Eigenvalues --- 0.35205 0.35941 0.36112 0.36291 0.36713 Eigenvalues --- 0.38019 0.40197 0.44351 0.46504 0.54868 Eigenvalues --- 0.62995 1.16855 1.177751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R8 D16 D13 D11 1 0.56202 0.52515 -0.13756 -0.13747 0.13398 D55 D62 D18 D56 D31 1 -0.12935 0.12402 0.12341 -0.12024 0.11799 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.34846 0.56202 0.00146 -0.04122 2 R2 0.05854 -0.10397 0.00069 0.00105 3 R3 0.00977 -0.00464 -0.00007 0.00330 4 R4 0.00398 0.01226 -0.00017 0.00643 5 R5 0.04750 -0.10369 -0.00007 0.00793 6 R6 0.00559 -0.00080 -0.00009 0.01016 7 R7 0.01274 -0.00826 0.00002 0.01040 8 R8 -0.47200 0.52515 0.00015 0.01070 9 R9 0.04633 -0.10578 0.00065 0.01311 10 R10 0.00547 -0.00076 0.00021 0.01512 11 R11 0.02185 -0.01268 0.00010 0.01678 12 R12 0.00964 -0.00595 0.00017 0.01986 13 R13 0.08100 0.08084 -0.00003 0.02062 14 R14 0.00496 0.01280 0.00060 0.02274 15 R15 -0.02987 0.10926 0.00027 0.02394 16 R16 -0.00205 -0.00036 0.00025 0.02599 17 R17 -0.00206 -0.00027 0.00007 0.02802 18 R18 -0.00156 0.00159 -0.00012 0.02982 19 R19 -0.00074 0.00129 -0.00038 0.03212 20 R20 0.00002 0.00297 -0.00017 0.03378 21 R21 -0.00226 0.00114 -0.00028 0.03522 22 R22 -0.00120 -0.00018 0.00102 0.03646 23 R23 0.00068 -0.00464 -0.00074 0.03707 24 R24 -0.00135 -0.00121 0.00052 0.03959 25 R25 -0.00211 0.00145 -0.00109 0.04376 26 R26 0.00067 -0.00448 -0.00066 0.04616 27 A1 0.01971 -0.02841 -0.00069 0.04741 28 A2 0.07443 -0.10791 0.00145 0.04933 29 A3 0.06151 0.01437 -0.00102 0.05892 30 A4 -0.04685 0.04439 -0.00019 0.07695 31 A5 -0.00780 0.01395 -0.00073 0.08039 32 A6 -0.02030 0.00398 0.00001 0.08406 33 A7 0.04429 -0.03628 -0.00021 0.09966 34 A8 0.05462 -0.02114 0.00024 0.10577 35 A9 0.03876 -0.05828 0.00024 0.10834 36 A10 -0.01709 0.01415 -0.00043 0.11160 37 A11 -0.03606 0.03297 0.00032 0.12725 38 A12 -0.00079 -0.00196 0.00050 0.14778 39 A13 0.06153 -0.03103 0.00037 0.15448 40 A14 -0.01001 -0.01644 0.00101 0.22658 41 A15 0.09104 -0.06614 -0.00082 0.28106 42 A16 -0.01371 0.01779 -0.00014 0.28494 43 A17 -0.04674 0.02823 0.00104 0.29057 44 A18 0.00492 -0.00223 0.00007 0.30843 45 A19 0.01071 -0.00685 -0.00019 0.31920 46 A20 -0.04085 0.03288 -0.00072 0.32006 47 A21 -0.01687 0.01687 -0.00105 0.32942 48 A22 -0.01173 0.01600 -0.00009 0.34042 49 A23 0.06969 -0.10270 0.00013 0.34265 50 A24 0.07442 -0.00349 0.00099 0.34768 51 A25 0.04041 -0.05843 -0.00059 0.35205 52 A26 -0.02840 0.01380 -0.00070 0.35941 53 A27 0.08937 -0.05387 0.00004 0.36112 54 A28 -0.01683 0.01459 -0.00116 0.36291 55 A29 -0.00497 0.02120 -0.00002 0.36713 56 A30 0.02306 -0.03485 0.00096 0.38019 57 A31 -0.01829 0.01727 0.00158 0.40197 58 A32 -0.00486 0.02092 -0.00067 0.44351 59 A33 0.02419 -0.03624 -0.00016 0.46504 60 A34 -0.00384 -0.01814 0.00013 0.54868 61 A35 0.01333 -0.00254 -0.00113 0.62995 62 A36 -0.01114 0.01986 -0.00017 1.16855 63 A37 0.00584 0.00128 -0.00041 1.17775 64 A38 0.00622 -0.01213 0.000001000.00000 65 A39 -0.00916 0.00981 0.000001000.00000 66 A40 -0.12269 0.10227 0.000001000.00000 67 A41 -0.01731 0.01461 0.000001000.00000 68 A42 0.00505 -0.01303 0.000001000.00000 69 A43 0.00162 0.00467 0.000001000.00000 70 A44 0.00506 -0.00991 0.000001000.00000 71 A45 0.00450 0.00238 0.000001000.00000 72 A46 0.00232 -0.00030 0.000001000.00000 73 A47 -0.00441 0.00255 0.000001000.00000 74 A48 0.00707 -0.01004 0.000001000.00000 75 A49 -0.00270 0.00754 0.000001000.00000 76 A50 0.00528 -0.00905 0.000001000.00000 77 A51 -0.00353 0.00204 0.000001000.00000 78 A52 -0.00178 0.00705 0.000001000.00000 79 A53 0.00726 -0.01033 0.000001000.00000 80 D1 0.01819 -0.00487 0.000001000.00000 81 D2 0.01204 -0.00578 0.000001000.00000 82 D3 -0.00277 0.01020 0.000001000.00000 83 D4 0.03474 -0.00356 0.000001000.00000 84 D5 0.02859 -0.00447 0.000001000.00000 85 D6 0.01378 0.01151 0.000001000.00000 86 D7 0.04038 0.00818 0.000001000.00000 87 D8 0.03423 0.00727 0.000001000.00000 88 D9 0.01943 0.02325 0.000001000.00000 89 D10 -0.00937 0.00798 0.000001000.00000 90 D11 -0.09164 0.13398 0.000001000.00000 91 D12 0.07417 0.00788 0.000001000.00000 92 D13 0.08305 -0.13747 0.000001000.00000 93 D14 0.00079 -0.01147 0.000001000.00000 94 D15 0.06159 -0.09234 0.000001000.00000 95 D16 0.16659 -0.13756 0.000001000.00000 96 D17 -0.08349 -0.00259 0.000001000.00000 97 D18 -0.16576 0.12341 0.000001000.00000 98 D19 -0.10495 0.04254 0.000001000.00000 99 D20 0.00005 -0.00269 0.000001000.00000 100 D21 -0.04649 -0.00226 0.000001000.00000 101 D22 -0.04266 -0.00802 0.000001000.00000 102 D23 -0.00334 -0.02351 0.000001000.00000 103 D24 0.00049 -0.02927 0.000001000.00000 104 D25 -0.16792 0.11551 0.000001000.00000 105 D26 -0.16409 0.10975 0.000001000.00000 106 D27 -0.07833 0.03594 0.000001000.00000 107 D28 -0.08908 0.03287 0.000001000.00000 108 D29 0.00981 -0.00812 0.000001000.00000 109 D30 -0.00094 -0.01119 0.000001000.00000 110 D31 -0.14151 0.11799 0.000001000.00000 111 D32 -0.15226 0.11492 0.000001000.00000 112 D33 0.03035 -0.04134 0.000001000.00000 113 D34 0.03118 -0.02905 0.000001000.00000 114 D35 0.02475 -0.02384 0.000001000.00000 115 D36 0.09771 -0.11157 0.000001000.00000 116 D37 0.09854 -0.09927 0.000001000.00000 117 D38 0.09211 -0.09407 0.000001000.00000 118 D39 -0.05145 0.01325 0.000001000.00000 119 D40 -0.05062 0.02554 0.000001000.00000 120 D41 -0.05705 0.03075 0.000001000.00000 121 D42 -0.00219 0.00456 0.000001000.00000 122 D43 -0.01901 0.00206 0.000001000.00000 123 D44 -0.02402 -0.00917 0.000001000.00000 124 D45 -0.00273 0.01106 0.000001000.00000 125 D46 -0.01955 0.00855 0.000001000.00000 126 D47 -0.02456 -0.00268 0.000001000.00000 127 D48 0.02016 -0.00787 0.000001000.00000 128 D49 0.00334 -0.01038 0.000001000.00000 129 D50 -0.00167 -0.02160 0.000001000.00000 130 D51 0.01376 -0.03802 0.000001000.00000 131 D52 0.02295 -0.02891 0.000001000.00000 132 D53 -0.00916 -0.00392 0.000001000.00000 133 D54 0.00002 0.00519 0.000001000.00000 134 D55 0.14942 -0.12935 0.000001000.00000 135 D56 0.15860 -0.12024 0.000001000.00000 136 D57 -0.06236 0.03647 0.000001000.00000 137 D58 -0.05056 0.02660 0.000001000.00000 138 D59 -0.06046 0.05193 0.000001000.00000 139 D60 -0.18233 0.10857 0.000001000.00000 140 D61 -0.17054 0.09869 0.000001000.00000 141 D62 -0.18044 0.12402 0.000001000.00000 142 D63 -0.02682 -0.01573 0.000001000.00000 143 D64 -0.01503 -0.02560 0.000001000.00000 144 D65 -0.02493 -0.00027 0.000001000.00000 145 D66 0.01116 -0.00603 0.000001000.00000 146 D67 -0.04966 0.05357 0.000001000.00000 147 D68 -0.10588 0.01777 0.000001000.00000 148 D69 -0.00123 0.03381 0.000001000.00000 149 D70 0.00332 0.02805 0.000001000.00000 150 D71 0.03761 0.03063 0.000001000.00000 151 D72 0.04216 0.02487 0.000001000.00000 152 D73 0.15707 -0.08959 0.000001000.00000 153 D74 0.16162 -0.09535 0.000001000.00000 154 D75 0.12657 0.00507 0.000001000.00000 155 D76 0.13112 -0.00068 0.000001000.00000 156 D77 0.01420 0.00212 0.000001000.00000 157 D78 0.00801 -0.01280 0.000001000.00000 158 D79 0.02216 0.01065 0.000001000.00000 159 D80 0.01598 -0.00427 0.000001000.00000 160 D81 -0.06524 0.06646 0.000001000.00000 161 D82 -0.05980 0.04448 0.000001000.00000 162 D83 -0.05394 0.03597 0.000001000.00000 163 D84 0.05650 -0.00678 0.000001000.00000 164 D85 0.05534 -0.02071 0.000001000.00000 165 D86 0.06365 -0.02550 0.000001000.00000 166 D87 0.06430 0.01189 0.000001000.00000 167 D88 0.06313 -0.00204 0.000001000.00000 168 D89 0.07145 -0.00683 0.000001000.00000 169 D90 0.05889 0.01175 0.000001000.00000 170 D91 0.05772 -0.00218 0.000001000.00000 171 D92 0.06604 -0.00696 0.000001000.00000 172 D93 -0.00540 -0.04275 0.000001000.00000 173 D94 -0.00177 -0.04730 0.000001000.00000 174 D95 0.00527 0.04138 0.000001000.00000 175 D96 0.00222 0.04592 0.000001000.00000 RFO step: Lambda0=5.172294659D-05 Lambda=-5.72548365D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03965453 RMS(Int)= 0.00086844 Iteration 2 RMS(Cart)= 0.00098794 RMS(Int)= 0.00030885 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00030885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08645 0.00152 0.00000 0.00029 0.00029 4.08674 R2 2.66083 -0.00139 0.00000 0.00186 0.00140 2.66223 R3 2.06468 0.00006 0.00000 0.00048 0.00048 2.06516 R4 2.81225 0.00033 0.00000 0.00124 0.00128 2.81353 R5 2.63215 -0.00129 0.00000 0.00068 0.00076 2.63290 R6 2.08304 0.00003 0.00000 0.00002 0.00002 2.08306 R7 2.81605 0.00053 0.00000 0.00015 0.00048 2.81653 R8 4.11973 -0.00094 0.00000 -0.03798 -0.03820 4.08154 R9 2.63124 -0.00178 0.00000 0.00106 0.00123 2.63247 R10 2.08541 -0.00071 0.00000 -0.00224 -0.00224 2.08318 R11 2.81268 0.00152 0.00000 0.00475 0.00476 2.81744 R12 2.06728 -0.00067 0.00000 -0.00178 -0.00178 2.06550 R13 5.00672 0.00070 0.00000 0.09264 0.09209 5.09881 R14 2.81673 -0.00052 0.00000 -0.00173 -0.00186 2.81487 R15 2.64215 0.00084 0.00000 -0.00270 -0.00244 2.63971 R16 2.07985 -0.00012 0.00000 -0.00002 -0.00002 2.07983 R17 2.08008 -0.00013 0.00000 -0.00014 -0.00014 2.07994 R18 2.12752 0.00005 0.00000 0.00013 0.00013 2.12766 R19 2.12492 -0.00074 0.00000 -0.00513 -0.00416 2.12076 R20 2.87808 -0.00018 0.00000 -0.00010 -0.00004 2.87804 R21 2.12898 -0.00009 0.00000 -0.00075 -0.00075 2.12823 R22 2.11998 -0.00003 0.00000 0.00076 0.00076 2.12075 R23 2.30629 -0.00027 0.00000 0.00020 0.00020 2.30650 R24 2.66207 -0.00008 0.00000 0.00031 0.00038 2.66245 R25 2.66349 -0.00049 0.00000 -0.00105 -0.00088 2.66261 R26 2.30672 -0.00019 0.00000 -0.00009 -0.00009 2.30663 A1 1.88844 -0.00020 0.00000 -0.00584 -0.00686 1.88158 A2 1.54435 0.00014 0.00000 0.00584 0.00592 1.55027 A3 1.71510 0.00002 0.00000 0.01706 0.01800 1.73310 A4 2.20384 -0.00017 0.00000 -0.00374 -0.00349 2.20035 A5 1.86889 0.00020 0.00000 -0.00052 -0.00068 1.86820 A6 2.10964 -0.00001 0.00000 -0.00356 -0.00376 2.10588 A7 1.71121 -0.00089 0.00000 -0.02068 -0.02072 1.69048 A8 1.69609 0.00045 0.00000 0.01325 0.01338 1.70947 A9 1.65065 0.00029 0.00000 0.00752 0.00735 1.65800 A10 2.09755 -0.00005 0.00000 -0.00356 -0.00335 2.09420 A11 2.08408 0.00011 0.00000 0.00510 0.00493 2.08902 A12 2.03285 0.00002 0.00000 -0.00124 -0.00126 2.03159 A13 1.68677 -0.00046 0.00000 -0.00204 -0.00218 1.68459 A14 1.73013 -0.00033 0.00000 -0.01669 -0.01639 1.71374 A15 1.63659 0.00022 0.00000 0.01802 0.01770 1.65429 A16 2.09359 0.00001 0.00000 -0.00079 -0.00079 2.09280 A17 2.10484 -0.00010 0.00000 -0.00845 -0.00834 2.09650 A18 2.01818 0.00031 0.00000 0.00953 0.00949 2.02767 A19 1.86040 0.00061 0.00000 0.01342 0.01309 1.87349 A20 2.20210 0.00017 0.00000 0.00019 0.00020 2.20229 A21 1.65624 0.00035 0.00000 0.05116 0.05075 1.70699 A22 1.86651 -0.00004 0.00000 -0.00038 0.00004 1.86655 A23 1.53988 -0.00042 0.00000 0.00604 0.00581 1.54569 A24 1.79361 -0.00057 0.00000 -0.03702 -0.03649 1.75712 A25 0.95119 -0.00019 0.00000 -0.02151 -0.02058 0.93061 A26 2.09356 0.00007 0.00000 0.00787 0.00734 2.10090 A27 2.63758 -0.00047 0.00000 -0.06083 -0.06062 2.57697 A28 2.06086 0.00017 0.00000 0.00239 0.00204 2.06290 A29 2.10969 -0.00011 0.00000 -0.00234 -0.00218 2.10751 A30 2.10067 -0.00008 0.00000 -0.00058 -0.00041 2.10026 A31 2.06323 0.00023 0.00000 0.00091 0.00066 2.06389 A32 2.10666 -0.00010 0.00000 -0.00021 -0.00007 2.10658 A33 2.10019 -0.00011 0.00000 -0.00018 -0.00008 2.10011 A34 1.87809 0.00024 0.00000 -0.00089 -0.00056 1.87753 A35 1.91970 -0.00041 0.00000 -0.00064 -0.00030 1.91941 A36 1.98307 -0.00002 0.00000 0.00068 -0.00040 1.98267 A37 1.85682 0.00007 0.00000 0.00156 0.00129 1.85811 A38 1.90514 -0.00018 0.00000 -0.00142 -0.00112 1.90402 A39 1.91634 0.00030 0.00000 0.00073 0.00116 1.91749 A40 1.42100 0.00009 0.00000 -0.03497 -0.03531 1.38568 A41 1.97689 -0.00010 0.00000 0.00459 0.00399 1.98088 A42 1.87222 0.00010 0.00000 0.00176 0.00191 1.87413 A43 1.92523 0.00016 0.00000 -0.00246 -0.00226 1.92296 A44 1.90213 0.00012 0.00000 0.00141 0.00163 1.90376 A45 1.92351 -0.00022 0.00000 -0.00446 -0.00434 1.91917 A46 1.85928 -0.00006 0.00000 -0.00090 -0.00099 1.85829 A47 2.35116 0.00002 0.00000 0.00061 0.00075 2.35191 A48 1.90233 0.00031 0.00000 0.00099 0.00071 1.90304 A49 2.02965 -0.00034 0.00000 -0.00160 -0.00146 2.02819 A50 1.90242 -0.00011 0.00000 0.00015 0.00013 1.90255 A51 2.35247 0.00002 0.00000 -0.00032 -0.00031 2.35216 A52 2.02826 0.00009 0.00000 0.00017 0.00018 2.02845 A53 1.88449 -0.00036 0.00000 -0.00014 -0.00012 1.88437 D1 -0.92482 -0.00028 0.00000 -0.05493 -0.05465 -0.97948 D2 -3.05367 -0.00012 0.00000 -0.04960 -0.04943 -3.10310 D3 1.17979 -0.00026 0.00000 -0.05177 -0.05175 1.12804 D4 3.12609 -0.00010 0.00000 -0.05192 -0.05170 3.07439 D5 0.99724 0.00006 0.00000 -0.04659 -0.04648 0.95077 D6 -1.05248 -0.00008 0.00000 -0.04876 -0.04880 -1.10128 D7 1.01444 -0.00011 0.00000 -0.05018 -0.05005 0.96439 D8 -1.11441 0.00005 0.00000 -0.04484 -0.04482 -1.15923 D9 3.11905 -0.00009 0.00000 -0.04701 -0.04714 3.07191 D10 -0.08724 0.00037 0.00000 0.05868 0.05888 -0.02836 D11 -1.83689 0.00036 0.00000 0.03997 0.04064 -1.79626 D12 1.82178 -0.00004 0.00000 0.02252 0.02328 1.84506 D13 1.69178 0.00030 0.00000 0.05985 0.05947 1.75125 D14 -0.05787 0.00029 0.00000 0.04114 0.04123 -0.01665 D15 0.79293 0.00026 0.00000 0.05799 0.05789 0.85082 D16 -2.68239 -0.00011 0.00000 0.02369 0.02387 -2.65852 D17 -1.92041 0.00034 0.00000 0.04202 0.04167 -1.87874 D18 2.61312 0.00033 0.00000 0.02331 0.02342 2.63654 D19 -2.81926 0.00030 0.00000 0.04016 0.04009 -2.77917 D20 -0.01140 -0.00006 0.00000 0.00585 0.00607 -0.00533 D21 -1.93817 0.00017 0.00000 -0.00603 -0.00557 -1.94375 D22 1.21309 0.00010 0.00000 -0.00627 -0.00577 1.20732 D23 0.01682 0.00002 0.00000 -0.00584 -0.00614 0.01068 D24 -3.11510 -0.00005 0.00000 -0.00608 -0.00634 -3.12144 D25 2.71844 0.00000 0.00000 -0.02263 -0.02275 2.69569 D26 -0.41348 -0.00007 0.00000 -0.02287 -0.02295 -0.43643 D27 1.14943 -0.00014 0.00000 -0.00097 -0.00118 1.14825 D28 -1.82710 -0.00002 0.00000 0.00270 0.00252 -1.82458 D29 2.95045 -0.00019 0.00000 0.00077 0.00082 2.95127 D30 -0.02608 -0.00006 0.00000 0.00443 0.00453 -0.02155 D31 -0.59438 0.00002 0.00000 0.00132 0.00145 -0.59292 D32 2.71228 0.00014 0.00000 0.00499 0.00516 2.71744 D33 -1.13642 0.00054 0.00000 -0.03208 -0.03188 -1.16830 D34 3.04716 0.00038 0.00000 -0.03784 -0.03768 3.00948 D35 1.02885 0.00031 0.00000 -0.03646 -0.03639 0.99246 D36 0.64214 -0.00030 0.00000 -0.05070 -0.05070 0.59144 D37 -1.45746 -0.00046 0.00000 -0.05646 -0.05650 -1.51397 D38 2.80741 -0.00053 0.00000 -0.05508 -0.05521 2.75220 D39 -2.88810 -0.00012 0.00000 -0.05076 -0.05063 -2.93873 D40 1.29548 -0.00028 0.00000 -0.05652 -0.05643 1.23904 D41 -0.72284 -0.00035 0.00000 -0.05515 -0.05514 -0.77798 D42 1.07548 -0.00018 0.00000 -0.04640 -0.04650 1.02898 D43 -2.98473 -0.00003 0.00000 -0.04155 -0.04158 -3.02631 D44 -0.88435 -0.00012 0.00000 -0.03555 -0.03602 -0.92038 D45 -3.08084 -0.00036 0.00000 -0.05171 -0.05163 -3.13247 D46 -0.85787 -0.00022 0.00000 -0.04686 -0.04671 -0.90457 D47 1.24251 -0.00030 0.00000 -0.04086 -0.04115 1.20136 D48 -1.04362 -0.00005 0.00000 -0.04069 -0.04086 -1.08448 D49 1.17935 0.00009 0.00000 -0.03583 -0.03593 1.14342 D50 -3.00346 0.00001 0.00000 -0.02983 -0.03038 -3.03383 D51 -1.13989 -0.00042 0.00000 -0.01277 -0.01238 -1.15227 D52 1.82902 -0.00028 0.00000 -0.00937 -0.00905 1.81998 D53 -2.96491 0.00026 0.00000 0.00850 0.00857 -2.95633 D54 0.00401 0.00039 0.00000 0.01190 0.01190 0.01592 D55 0.57721 -0.00045 0.00000 0.00550 0.00539 0.58260 D56 -2.73706 -0.00032 0.00000 0.00890 0.00872 -2.72833 D57 -2.90563 -0.00018 0.00000 -0.04870 -0.04911 -2.95475 D58 -0.88987 -0.00017 0.00000 -0.04768 -0.04805 -0.93792 D59 1.26627 -0.00011 0.00000 -0.04672 -0.04706 1.21922 D60 1.63219 0.00024 0.00000 -0.05589 -0.05582 1.57637 D61 -2.63523 0.00025 0.00000 -0.05486 -0.05476 -2.68999 D62 -0.47909 0.00032 0.00000 -0.05391 -0.05376 -0.53285 D63 -1.12534 -0.00039 0.00000 -0.05672 -0.05682 -1.18216 D64 0.89043 -0.00038 0.00000 -0.05569 -0.05576 0.83467 D65 3.04657 -0.00031 0.00000 -0.05474 -0.05476 2.99181 D66 1.31776 0.00010 0.00000 -0.04377 -0.04433 1.27342 D67 -2.66510 0.00011 0.00000 -0.07730 -0.07816 -2.74326 D68 -1.11778 0.00028 0.00000 -0.05334 -0.05237 -1.17016 D69 3.13269 0.00000 0.00000 -0.00441 -0.00429 3.12840 D70 0.00244 0.00010 0.00000 -0.00405 -0.00412 -0.00168 D71 -1.19517 0.00042 0.00000 -0.00523 -0.00491 -1.20009 D72 1.95776 0.00051 0.00000 -0.00487 -0.00474 1.95302 D73 0.46974 -0.00041 0.00000 -0.01805 -0.01808 0.45166 D74 -2.66051 -0.00031 0.00000 -0.01769 -0.01791 -2.67841 D75 -0.75095 -0.00016 0.00000 0.01001 0.00940 -0.74155 D76 2.40198 -0.00007 0.00000 0.01037 0.00957 2.41156 D77 -0.02688 0.00018 0.00000 0.02007 0.02012 -0.00676 D78 -2.99646 0.00004 0.00000 0.01669 0.01680 -2.97966 D79 2.95054 0.00005 0.00000 0.01625 0.01625 2.96679 D80 -0.01904 -0.00008 0.00000 0.01287 0.01294 -0.00611 D81 0.70126 -0.00022 0.00000 0.01266 0.01212 0.71337 D82 2.73043 -0.00009 0.00000 0.01216 0.01201 2.74244 D83 -1.49335 -0.00011 0.00000 0.01173 0.01202 -1.48133 D84 -0.11021 0.00008 0.00000 0.07155 0.07150 -0.03871 D85 1.97230 0.00022 0.00000 0.07765 0.07759 2.04989 D86 -2.27641 0.00010 0.00000 0.07484 0.07488 -2.20153 D87 -2.20624 -0.00009 0.00000 0.07323 0.07326 -2.13298 D88 -0.12374 0.00006 0.00000 0.07933 0.07936 -0.04438 D89 1.91074 -0.00006 0.00000 0.07653 0.07665 1.98738 D90 2.04776 -0.00024 0.00000 0.07176 0.07170 2.11947 D91 -2.15291 -0.00010 0.00000 0.07786 0.07780 -2.07511 D92 -0.11844 -0.00022 0.00000 0.07505 0.07509 -0.04336 D93 0.00812 -0.00008 0.00000 0.00038 0.00027 0.00839 D94 -3.12448 -0.00001 0.00000 0.00065 0.00039 -3.12409 D95 -0.01524 0.00005 0.00000 0.00328 0.00353 -0.01171 D96 3.11870 0.00010 0.00000 0.00346 0.00368 3.12238 Item Value Threshold Converged? Maximum Force 0.001781 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.165181 0.001800 NO RMS Displacement 0.039631 0.001200 NO Predicted change in Energy=-3.147373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300692 6.720662 -2.723752 2 6 0 -0.429933 7.994001 -1.135772 3 6 0 0.018841 5.532330 -0.083271 4 6 0 0.505408 5.435004 -2.185355 5 1 0 1.076057 7.462331 -2.931182 6 1 0 1.468394 4.994958 -1.913888 7 6 0 -1.531836 7.214204 -0.790904 8 6 0 -1.300428 5.949231 -0.245421 9 1 0 0.235763 4.483287 0.176864 10 1 0 -0.569031 8.912658 -1.728899 11 6 0 1.082139 6.524661 0.244657 12 1 0 1.150846 6.591086 1.366503 13 1 0 2.078189 6.151682 -0.113432 14 6 0 0.815612 7.913284 -0.321203 15 1 0 0.708964 8.643280 0.529730 16 1 0 1.696589 8.256084 -0.926030 17 1 0 -2.133964 5.244908 -0.101934 18 1 0 -2.548495 7.514460 -1.086831 19 6 0 -0.602150 4.573539 -2.685352 20 6 0 -0.928006 6.652154 -3.561784 21 8 0 -0.906812 3.399632 -2.548037 22 8 0 -1.449115 5.344249 -3.506128 23 8 0 -1.540245 7.447535 -4.256363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.162611 0.000000 3 C 2.909247 2.714587 0.000000 4 C 1.408793 2.919753 2.159856 0.000000 5 H 1.092836 2.402952 3.599057 2.234268 0.000000 6 H 2.235501 3.633644 2.396066 1.093013 2.697545 7 C 2.708809 1.393273 2.394586 3.043092 3.382819 8 C 3.049725 2.394070 1.393042 2.699781 3.892360 9 H 3.663829 3.806741 1.102369 2.560968 4.386428 10 H 2.559492 1.102306 3.805299 3.668358 2.501050 11 C 3.075798 2.520101 1.490926 2.724873 3.311378 12 H 4.179682 3.275425 2.122321 3.790622 4.385745 13 H 3.208895 3.275667 2.150680 2.698173 3.265239 14 C 2.731252 1.490443 2.521983 3.116595 2.661425 15 H 3.801091 2.119562 3.245004 4.207869 3.675229 16 H 2.745515 2.152852 3.308159 3.311088 2.244045 17 H 3.870315 3.395594 2.171987 3.367947 4.819321 18 H 3.380457 2.172708 3.395170 3.854505 4.067152 19 C 2.329536 3.759045 2.841783 1.489565 3.349915 20 C 1.488855 2.816765 3.774993 2.330383 2.251736 21 O 3.538105 4.830128 3.388260 2.503726 4.536970 22 O 2.359757 3.698447 3.729104 2.360686 3.345643 23 O 2.503256 3.357009 4.849067 3.538933 2.932807 6 7 8 9 10 6 H 0.000000 7 C 3.897117 0.000000 8 C 3.370578 1.396874 0.000000 9 H 2.480410 3.393949 2.164994 0.000000 10 H 4.419694 2.166004 3.393751 4.888656 0.000000 11 C 2.673668 2.894948 2.499584 2.210917 3.510530 12 H 3.661888 3.498494 3.003168 2.587554 4.234287 13 H 2.225197 3.823638 3.387250 2.502469 4.152168 14 C 3.388126 2.493962 2.888057 3.514140 2.213051 15 H 4.456261 2.967746 3.449118 4.201663 2.609068 16 H 3.415096 3.395070 3.842773 4.193374 2.491730 17 H 4.040129 2.171489 1.100656 2.504676 4.306788 18 H 4.813243 1.100601 2.171540 4.305465 2.507087 19 C 2.249423 3.380289 2.886760 2.983710 4.443405 20 C 3.347326 2.891070 3.410435 4.476141 2.932271 21 O 2.930668 4.246072 3.457952 3.147201 5.583775 22 O 3.342019 3.297881 3.319688 4.140592 4.082479 23 O 4.533677 3.473315 4.288366 5.620896 3.078623 11 12 13 14 15 11 C 0.000000 12 H 1.125908 0.000000 13 H 1.122256 1.800902 0.000000 14 C 1.522994 2.170009 2.177272 0.000000 15 H 2.170040 2.259856 2.914875 1.126212 0.000000 16 H 2.178505 2.885439 2.287891 1.122251 1.801266 17 H 3.478680 3.841677 4.308667 3.983505 4.475508 18 H 3.991750 4.533937 4.920455 3.473106 3.807695 19 C 3.902392 4.853969 4.036029 4.330491 5.349632 20 C 4.306499 5.349146 4.602045 3.889990 4.835777 21 O 4.639060 5.453710 4.734059 5.319642 6.291202 22 O 4.676432 5.661885 4.960264 4.676824 5.641725 23 O 5.290348 6.292225 5.651211 4.610041 5.421756 16 17 18 19 20 16 H 0.000000 17 H 4.941605 0.000000 18 H 4.312377 2.508531 0.000000 19 C 4.684074 3.077538 3.872020 0.000000 20 C 4.050715 3.924951 3.081387 2.279244 0.000000 21 O 5.744017 3.300661 4.664981 1.220546 3.406909 22 O 5.003113 3.473820 3.430954 1.408906 1.408995 23 O 4.714018 4.739552 3.326707 3.407044 1.220617 21 22 23 21 O 0.000000 22 O 2.234629 0.000000 23 O 4.439046 2.234942 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 0.271400 -0.701430 -1.025752 2 6 0 -1.292436 -1.350185 0.319766 3 6 0 -1.312697 1.363935 0.273717 4 6 0 0.281421 0.707327 -1.027295 5 1 0 -0.158901 -1.342679 -1.799012 6 1 0 -0.126255 1.354653 -1.807966 7 6 0 -0.836022 -0.668864 1.446130 8 6 0 -0.850572 0.727754 1.423622 9 1 0 -1.175276 2.451144 0.154098 10 1 0 -1.129952 -2.436718 0.229630 11 6 0 -2.398993 0.744995 -0.538524 12 1 0 -3.380420 1.130517 -0.143755 13 1 0 -2.326362 1.091588 -1.603445 14 6 0 -2.405522 -0.777180 -0.489015 15 1 0 -3.371427 -1.126301 -0.026959 16 1 0 -2.381893 -1.194466 -1.530534 17 1 0 -0.360785 1.301638 2.225002 18 1 0 -0.329786 -1.206425 2.262263 19 6 0 1.472571 1.133869 -0.241149 20 6 0 1.459360 -1.145332 -0.245757 21 8 0 1.961356 2.210262 0.062497 22 8 0 2.153408 -0.010596 0.218935 23 8 0 1.936486 -2.228702 0.051847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581782 0.8587520 0.6512641 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6863518754 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514759728144E-01 A.U. after 14 cycles Convg = 0.4298D-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 -0.000108192 0.000258181 0.000148342 2 6 0.000193051 -0.000128422 -0.000147090 3 6 0.000327503 -0.000009087 -0.000227256 4 6 -0.000034203 0.000042186 0.000179162 5 1 -0.000042620 0.000010628 -0.000092620 6 1 0.000054882 0.000063747 0.000007998 7 6 -0.000213024 0.000062197 -0.000018154 8 6 -0.000272293 0.000088140 0.000209259 9 1 0.000048053 -0.000036028 -0.000023325 10 1 0.000058196 0.000051503 0.000068049 11 6 -0.000239281 -0.000034398 -0.000009233 12 1 -0.000083008 0.000000183 0.000011258 13 1 0.000245970 -0.000123864 0.000104475 14 6 -0.000046752 -0.000057673 -0.000045809 15 1 0.000067914 0.000043127 -0.000027554 16 1 -0.000027644 -0.000059977 -0.000078401 17 1 -0.000007071 -0.000020050 0.000001206 18 1 -0.000016105 0.000010324 -0.000011837 19 6 0.000027085 -0.000081966 -0.000094770 20 6 0.000067733 -0.000025731 -0.000009867 21 8 -0.000004851 -0.000007525 0.000030139 22 8 0.000020367 -0.000048926 0.000005859 23 8 -0.000015710 0.000003431 0.000020168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327503 RMS 0.000106488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000304922 RMS 0.000045541 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 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04220 0.00100 0.00331 0.00652 0.00804 Eigenvalues --- 0.01017 0.01040 0.01071 0.01316 0.01509 Eigenvalues --- 0.01681 0.01993 0.02058 0.02278 0.02391 Eigenvalues --- 0.02604 0.02804 0.02987 0.03214 0.03382 Eigenvalues --- 0.03524 0.03651 0.03710 0.03970 0.04425 Eigenvalues --- 0.04615 0.04744 0.04928 0.05891 0.07696 Eigenvalues --- 0.08036 0.08406 0.09982 0.10575 0.10831 Eigenvalues --- 0.11140 0.12740 0.14760 0.15450 0.22689 Eigenvalues --- 0.28083 0.28472 0.29034 0.30845 0.31920 Eigenvalues --- 0.32013 0.32927 0.34043 0.34265 0.34767 Eigenvalues --- 0.35206 0.35942 0.36104 0.36292 0.36702 Eigenvalues --- 0.38025 0.40224 0.44355 0.46487 0.54874 Eigenvalues --- 0.63011 1.16855 1.177761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R8 D16 D13 D55 1 0.56026 0.52543 -0.13864 -0.13774 -0.12989 D11 D62 D18 D56 D31 1 0.12951 0.12588 0.12117 -0.12096 0.11869 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.35144 0.56026 -0.00023 -0.04220 2 R2 0.05871 -0.10420 0.00025 0.00100 3 R3 0.01018 -0.00454 -0.00004 0.00331 4 R4 0.00478 0.01191 0.00003 0.00652 5 R5 0.04792 -0.10284 0.00004 0.00804 6 R6 0.00583 -0.00076 0.00002 0.01017 7 R7 0.01667 -0.01105 0.00000 0.01040 8 R8 -0.46792 0.52543 -0.00001 0.01071 9 R9 0.04762 -0.10765 -0.00003 0.01316 10 R10 0.00581 -0.00062 -0.00001 0.01509 11 R11 0.02298 -0.01275 -0.00001 0.01681 12 R12 0.01016 -0.00574 -0.00007 0.01993 13 R13 0.06882 0.07499 -0.00006 0.02058 14 R14 0.00439 0.01297 0.00003 0.02278 15 R15 -0.03070 0.11043 0.00003 0.02391 16 R16 -0.00218 -0.00029 0.00004 0.02604 17 R17 -0.00218 -0.00021 0.00001 0.02804 18 R18 -0.00170 0.00150 0.00003 0.02987 19 R19 0.00401 -0.00013 0.00003 0.03214 20 R20 0.00122 0.00216 0.00004 0.03382 21 R21 -0.00234 0.00116 -0.00005 0.03524 22 R22 -0.00127 -0.00019 -0.00004 0.03651 23 R23 0.00061 -0.00465 -0.00001 0.03710 24 R24 -0.00102 -0.00071 -0.00008 0.03970 25 R25 -0.00081 0.00106 0.00004 0.04425 26 R26 0.00062 -0.00446 0.00002 0.04615 27 A1 0.01903 -0.02783 0.00004 0.04744 28 A2 0.07443 -0.10711 -0.00008 0.04928 29 A3 0.06537 0.01181 0.00007 0.05891 30 A4 -0.04701 0.04379 0.00002 0.07696 31 A5 -0.00998 0.01531 0.00005 0.08036 32 A6 -0.02215 0.00596 0.00003 0.08406 33 A7 0.04601 -0.03500 0.00001 0.09982 34 A8 0.05467 -0.02158 -0.00002 0.10575 35 A9 0.03966 -0.05934 -0.00004 0.10831 36 A10 -0.01660 0.01358 0.00005 0.11140 37 A11 -0.03643 0.03199 -0.00003 0.12740 38 A12 -0.00195 -0.00028 0.00003 0.14760 39 A13 0.06196 -0.03073 -0.00004 0.15450 40 A14 -0.00483 -0.01660 -0.00013 0.22689 41 A15 0.08867 -0.06775 0.00016 0.28083 42 A16 -0.01397 0.01789 -0.00002 0.28472 43 A17 -0.04676 0.02925 -0.00010 0.29034 44 A18 0.00428 -0.00294 0.00002 0.30845 45 A19 0.01170 -0.00778 0.00001 0.31920 46 A20 -0.04335 0.03516 0.00007 0.32013 47 A21 -0.01623 0.01608 0.00008 0.32927 48 A22 -0.00875 0.01478 0.00005 0.34043 49 A23 0.07057 -0.10095 -0.00001 0.34265 50 A24 0.07679 -0.00346 -0.00013 0.34767 51 A25 0.04272 -0.06050 0.00004 0.35206 52 A26 -0.02854 0.01036 0.00004 0.35942 53 A27 0.08827 -0.05068 -0.00004 0.36104 54 A28 -0.01754 0.01579 0.00009 0.36292 55 A29 -0.00469 0.02055 0.00000 0.36702 56 A30 0.02390 -0.03539 -0.00009 0.38025 57 A31 -0.01804 0.01614 -0.00007 0.40224 58 A32 -0.00507 0.02145 0.00014 0.44355 59 A33 0.02450 -0.03572 -0.00004 0.46487 60 A34 -0.00249 -0.01834 0.00016 0.54874 61 A35 0.01428 -0.00552 0.00018 0.63011 62 A36 -0.01570 0.02335 0.00001 1.16855 63 A37 0.00401 0.00314 0.00001 1.17776 64 A38 0.00742 -0.01269 0.000001000.00000 65 A39 -0.00619 0.00815 0.000001000.00000 66 A40 -0.11854 0.10334 0.000001000.00000 67 A41 -0.01632 0.01222 0.000001000.00000 68 A42 0.00460 -0.01198 0.000001000.00000 69 A43 0.00119 0.00513 0.000001000.00000 70 A44 0.00476 -0.00929 0.000001000.00000 71 A45 0.00419 0.00328 0.000001000.00000 72 A46 0.00283 -0.00075 0.000001000.00000 73 A47 -0.00365 0.00250 0.000001000.00000 74 A48 0.00517 -0.00951 0.000001000.00000 75 A49 -0.00156 0.00707 0.000001000.00000 76 A50 0.00570 -0.00974 0.000001000.00000 77 A51 -0.00387 0.00228 0.000001000.00000 78 A52 -0.00187 0.00751 0.000001000.00000 79 A53 0.00794 -0.01035 0.000001000.00000 80 D1 0.02065 -0.00567 0.000001000.00000 81 D2 0.01444 -0.00648 0.000001000.00000 82 D3 -0.00099 0.00957 0.000001000.00000 83 D4 0.03784 -0.00469 0.000001000.00000 84 D5 0.03163 -0.00550 0.000001000.00000 85 D6 0.01620 0.01055 0.000001000.00000 86 D7 0.04222 0.00750 0.000001000.00000 87 D8 0.03601 0.00669 0.000001000.00000 88 D9 0.02057 0.02274 0.000001000.00000 89 D10 -0.00956 0.00599 0.000001000.00000 90 D11 -0.09225 0.12951 0.000001000.00000 91 D12 0.07819 0.00508 0.000001000.00000 92 D13 0.08206 -0.13774 0.000001000.00000 93 D14 -0.00063 -0.01421 0.000001000.00000 94 D15 0.06097 -0.09571 0.000001000.00000 95 D16 0.16981 -0.13864 0.000001000.00000 96 D17 -0.08690 -0.00235 0.000001000.00000 97 D18 -0.16959 0.12117 0.000001000.00000 98 D19 -0.10799 0.03968 0.000001000.00000 99 D20 0.00086 -0.00326 0.000001000.00000 100 D21 -0.04792 -0.00272 0.000001000.00000 101 D22 -0.04293 -0.00883 0.000001000.00000 102 D23 -0.00428 -0.02372 0.000001000.00000 103 D24 0.00071 -0.02983 0.000001000.00000 104 D25 -0.17085 0.11536 0.000001000.00000 105 D26 -0.16585 0.10926 0.000001000.00000 106 D27 -0.07623 0.03521 0.000001000.00000 107 D28 -0.08973 0.03239 0.000001000.00000 108 D29 0.01275 -0.00856 0.000001000.00000 109 D30 -0.00075 -0.01137 0.000001000.00000 110 D31 -0.14226 0.11869 0.000001000.00000 111 D32 -0.15577 0.11588 0.000001000.00000 112 D33 0.03164 -0.04031 0.000001000.00000 113 D34 0.03263 -0.02797 0.000001000.00000 114 D35 0.02609 -0.02308 0.000001000.00000 115 D36 0.10185 -0.11030 0.000001000.00000 116 D37 0.10285 -0.09796 0.000001000.00000 117 D38 0.09631 -0.09308 0.000001000.00000 118 D39 -0.05069 0.01529 0.000001000.00000 119 D40 -0.04970 0.02763 0.000001000.00000 120 D41 -0.05624 0.03252 0.000001000.00000 121 D42 0.00080 0.00125 0.000001000.00000 122 D43 -0.01660 -0.00067 0.000001000.00000 123 D44 -0.02499 -0.01100 0.000001000.00000 124 D45 0.00009 0.00872 0.000001000.00000 125 D46 -0.01731 0.00680 0.000001000.00000 126 D47 -0.02569 -0.00353 0.000001000.00000 127 D48 0.02187 -0.01101 0.000001000.00000 128 D49 0.00447 -0.01293 0.000001000.00000 129 D50 -0.00392 -0.02326 0.000001000.00000 130 D51 0.01683 -0.03780 0.000001000.00000 131 D52 0.02842 -0.02887 0.000001000.00000 132 D53 -0.01223 -0.00373 0.000001000.00000 133 D54 -0.00064 0.00520 0.000001000.00000 134 D55 0.14875 -0.12989 0.000001000.00000 135 D56 0.16034 -0.12096 0.000001000.00000 136 D57 -0.06113 0.04038 0.000001000.00000 137 D58 -0.05027 0.03104 0.000001000.00000 138 D59 -0.05885 0.05446 0.000001000.00000 139 D60 -0.17845 0.11179 0.000001000.00000 140 D61 -0.16759 0.10245 0.000001000.00000 141 D62 -0.17617 0.12588 0.000001000.00000 142 D63 -0.01979 -0.01408 0.000001000.00000 143 D64 -0.00892 -0.02342 0.000001000.00000 144 D65 -0.01750 0.00001 0.000001000.00000 145 D66 0.01236 -0.00758 0.000001000.00000 146 D67 -0.05007 0.05202 0.000001000.00000 147 D68 -0.10550 0.01501 0.000001000.00000 148 D69 -0.00091 0.03644 0.000001000.00000 149 D70 0.00286 0.02923 0.000001000.00000 150 D71 0.04012 0.03134 0.000001000.00000 151 D72 0.04389 0.02413 0.000001000.00000 152 D73 0.16317 -0.08771 0.000001000.00000 153 D74 0.16695 -0.09493 0.000001000.00000 154 D75 0.12480 0.01038 0.000001000.00000 155 D76 0.12857 0.00317 0.000001000.00000 156 D77 0.01279 0.00170 0.000001000.00000 157 D78 0.00420 -0.01292 0.000001000.00000 158 D79 0.02339 0.01008 0.000001000.00000 159 D80 0.01480 -0.00453 0.000001000.00000 160 D81 -0.06620 0.06714 0.000001000.00000 161 D82 -0.05966 0.04442 0.000001000.00000 162 D83 -0.05185 0.03544 0.000001000.00000 163 D84 0.05083 -0.00888 0.000001000.00000 164 D85 0.04943 -0.02264 0.000001000.00000 165 D86 0.05796 -0.02706 0.000001000.00000 166 D87 0.05901 0.00815 0.000001000.00000 167 D88 0.05761 -0.00561 0.000001000.00000 168 D89 0.06614 -0.01003 0.000001000.00000 169 D90 0.05342 0.00706 0.000001000.00000 170 D91 0.05202 -0.00671 0.000001000.00000 171 D92 0.06055 -0.01112 0.000001000.00000 172 D93 -0.00549 -0.04413 0.000001000.00000 173 D94 -0.00248 -0.04984 0.000001000.00000 174 D95 0.00594 0.04223 0.000001000.00000 175 D96 0.00197 0.04705 0.000001000.00000 RFO step: Lambda0=1.241082501D-06 Lambda=-6.08194071D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01979130 RMS(Int)= 0.00028672 Iteration 2 RMS(Cart)= 0.00032886 RMS(Int)= 0.00011593 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08674 -0.00014 0.00000 0.00286 0.00285 4.08959 R2 2.66223 0.00010 0.00000 -0.00099 -0.00118 2.66105 R3 2.06516 -0.00001 0.00000 0.00010 0.00010 2.06526 R4 2.81353 -0.00003 0.00000 0.00064 0.00064 2.81417 R5 2.63290 0.00016 0.00000 -0.00082 -0.00076 2.63214 R6 2.08306 0.00000 0.00000 0.00013 0.00013 2.08319 R7 2.81653 -0.00005 0.00000 -0.00007 0.00005 2.81658 R8 4.08154 -0.00004 0.00000 0.00733 0.00719 4.08872 R9 2.63247 0.00030 0.00000 0.00016 0.00016 2.63263 R10 2.08318 0.00004 0.00000 0.00007 0.00007 2.08324 R11 2.81744 -0.00011 0.00000 -0.00142 -0.00142 2.81602 R12 2.06550 0.00002 0.00000 -0.00012 -0.00012 2.06537 R13 5.09881 -0.00004 0.00000 0.04207 0.04195 5.14076 R14 2.81487 0.00003 0.00000 -0.00038 -0.00043 2.81444 R15 2.63971 0.00007 0.00000 0.00156 0.00161 2.64132 R16 2.07983 0.00002 0.00000 0.00005 0.00005 2.07988 R17 2.07994 0.00002 0.00000 -0.00006 -0.00006 2.07988 R18 2.12766 0.00001 0.00000 0.00047 0.00047 2.12813 R19 2.12076 0.00015 0.00000 0.00072 0.00110 2.12185 R20 2.87804 0.00002 0.00000 -0.00024 -0.00019 2.87785 R21 2.12823 0.00000 0.00000 -0.00015 -0.00015 2.12808 R22 2.12075 0.00000 0.00000 0.00036 0.00036 2.12110 R23 2.30650 0.00001 0.00000 0.00003 0.00003 2.30653 R24 2.66245 -0.00002 0.00000 -0.00023 -0.00018 2.66227 R25 2.66261 0.00005 0.00000 0.00014 0.00022 2.66283 R26 2.30663 0.00000 0.00000 -0.00014 -0.00014 2.30649 A1 1.88158 0.00002 0.00000 -0.00459 -0.00487 1.87671 A2 1.55027 0.00000 0.00000 -0.00603 -0.00599 1.54429 A3 1.73310 0.00001 0.00000 0.01360 0.01389 1.74699 A4 2.20035 0.00000 0.00000 0.00249 0.00252 2.20287 A5 1.86820 -0.00001 0.00000 -0.00075 -0.00078 1.86742 A6 2.10588 0.00000 0.00000 -0.00255 -0.00255 2.10333 A7 1.69048 0.00009 0.00000 0.00003 0.00009 1.69058 A8 1.70947 0.00000 0.00000 0.00101 0.00104 1.71051 A9 1.65800 -0.00005 0.00000 -0.00433 -0.00447 1.65352 A10 2.09420 -0.00002 0.00000 0.00019 0.00019 2.09439 A11 2.08902 0.00001 0.00000 0.00428 0.00424 2.09326 A12 2.03159 0.00000 0.00000 -0.00320 -0.00315 2.02845 A13 1.68459 0.00006 0.00000 0.00608 0.00609 1.69068 A14 1.71374 0.00000 0.00000 -0.00328 -0.00318 1.71056 A15 1.65429 -0.00002 0.00000 -0.00031 -0.00047 1.65382 A16 2.09280 0.00001 0.00000 0.00198 0.00201 2.09481 A17 2.09650 -0.00001 0.00000 -0.00376 -0.00369 2.09281 A18 2.02767 -0.00002 0.00000 0.00071 0.00063 2.02829 A19 1.87349 -0.00001 0.00000 0.00461 0.00458 1.87806 A20 2.20229 -0.00001 0.00000 -0.00016 -0.00010 2.20219 A21 1.70699 0.00002 0.00000 0.02708 0.02698 1.73397 A22 1.86655 0.00000 0.00000 0.00100 0.00115 1.86770 A23 1.54569 0.00002 0.00000 -0.00048 -0.00064 1.54506 A24 1.75712 0.00000 0.00000 -0.01142 -0.01118 1.74593 A25 0.93061 -0.00004 0.00000 -0.01584 -0.01569 0.91492 A26 2.10090 0.00002 0.00000 0.00246 0.00222 2.10312 A27 2.57697 0.00001 0.00000 -0.02759 -0.02755 2.54941 A28 2.06290 -0.00006 0.00000 0.00008 0.00003 2.06293 A29 2.10751 0.00002 0.00000 -0.00010 -0.00008 2.10743 A30 2.10026 0.00004 0.00000 -0.00017 -0.00015 2.10012 A31 2.06389 -0.00003 0.00000 -0.00069 -0.00080 2.06309 A32 2.10658 0.00001 0.00000 0.00054 0.00059 2.10718 A33 2.10011 0.00002 0.00000 -0.00008 -0.00003 2.10008 A34 1.87753 -0.00002 0.00000 -0.00234 -0.00227 1.87526 A35 1.91941 0.00004 0.00000 0.00262 0.00260 1.92201 A36 1.98267 -0.00001 0.00000 -0.00043 -0.00071 1.98196 A37 1.85811 -0.00003 0.00000 -0.00087 -0.00093 1.85718 A38 1.90402 0.00003 0.00000 -0.00012 -0.00005 1.90397 A39 1.91749 -0.00002 0.00000 0.00101 0.00124 1.91873 A40 1.38568 -0.00007 0.00000 -0.01650 -0.01667 1.36901 A41 1.98088 0.00005 0.00000 0.00144 0.00119 1.98207 A42 1.87413 -0.00004 0.00000 0.00111 0.00121 1.87533 A43 1.92296 -0.00001 0.00000 -0.00169 -0.00164 1.92133 A44 1.90376 0.00001 0.00000 0.00000 0.00006 1.90381 A45 1.91917 -0.00002 0.00000 -0.00032 -0.00023 1.91894 A46 1.85829 0.00001 0.00000 -0.00062 -0.00066 1.85763 A47 2.35191 -0.00001 0.00000 -0.00012 -0.00006 2.35184 A48 1.90304 -0.00001 0.00000 -0.00031 -0.00042 1.90262 A49 2.02819 0.00002 0.00000 0.00045 0.00050 2.02869 A50 1.90255 0.00001 0.00000 0.00024 0.00021 1.90275 A51 2.35216 0.00000 0.00000 -0.00007 -0.00005 2.35211 A52 2.02845 -0.00001 0.00000 -0.00018 -0.00016 2.02828 A53 1.88437 0.00002 0.00000 -0.00014 -0.00012 1.88425 D1 -0.97948 -0.00005 0.00000 -0.02423 -0.02419 -1.00367 D2 -3.10310 -0.00006 0.00000 -0.02466 -0.02465 -3.12775 D3 1.12804 -0.00004 0.00000 -0.02068 -0.02070 1.10734 D4 3.07439 -0.00006 0.00000 -0.02353 -0.02353 3.05086 D5 0.95077 -0.00006 0.00000 -0.02396 -0.02399 0.92678 D6 -1.10128 -0.00005 0.00000 -0.01998 -0.02004 -1.12132 D7 0.96439 -0.00006 0.00000 -0.02087 -0.02087 0.94352 D8 -1.15923 -0.00006 0.00000 -0.02130 -0.02132 -1.18056 D9 3.07191 -0.00005 0.00000 -0.01732 -0.01737 3.05454 D10 -0.02836 0.00001 0.00000 0.02838 0.02835 -0.00001 D11 -1.79626 0.00001 0.00000 0.02536 0.02553 -1.77072 D12 1.84506 0.00001 0.00000 0.01785 0.01812 1.86318 D13 1.75125 0.00002 0.00000 0.01784 0.01765 1.76890 D14 -0.01665 0.00002 0.00000 0.01483 0.01484 -0.00181 D15 0.85082 -0.00001 0.00000 0.01689 0.01676 0.86759 D16 -2.65852 0.00002 0.00000 0.00731 0.00743 -2.65109 D17 -1.87874 0.00000 0.00000 0.01524 0.01503 -1.86372 D18 2.63654 -0.00001 0.00000 0.01223 0.01221 2.64876 D19 -2.77917 -0.00004 0.00000 0.01429 0.01414 -2.76503 D20 -0.00533 -0.00001 0.00000 0.00471 0.00480 -0.00052 D21 -1.94375 -0.00001 0.00000 -0.00491 -0.00484 -1.94858 D22 1.20732 -0.00002 0.00000 -0.00444 -0.00430 1.20302 D23 0.01068 0.00001 0.00000 -0.00473 -0.00485 0.00584 D24 -3.12144 0.00000 0.00000 -0.00426 -0.00431 -3.12575 D25 2.69569 -0.00001 0.00000 -0.00551 -0.00562 2.69007 D26 -0.43643 -0.00002 0.00000 -0.00504 -0.00509 -0.44152 D27 1.14825 -0.00002 0.00000 0.00153 0.00145 1.14970 D28 -1.82458 -0.00001 0.00000 0.00283 0.00276 -1.82182 D29 2.95127 0.00003 0.00000 0.00280 0.00279 2.95407 D30 -0.02155 0.00003 0.00000 0.00409 0.00410 -0.01745 D31 -0.59292 -0.00001 0.00000 0.00565 0.00572 -0.58721 D32 2.71744 -0.00001 0.00000 0.00695 0.00702 2.72446 D33 -1.16830 -0.00005 0.00000 -0.02781 -0.02780 -1.19610 D34 3.00948 -0.00006 0.00000 -0.02947 -0.02945 2.98003 D35 0.99246 -0.00005 0.00000 -0.02846 -0.02849 0.96397 D36 0.59144 0.00003 0.00000 -0.02952 -0.02954 0.56190 D37 -1.51397 0.00001 0.00000 -0.03118 -0.03119 -1.54516 D38 2.75220 0.00003 0.00000 -0.03017 -0.03023 2.72197 D39 -2.93873 -0.00001 0.00000 -0.02607 -0.02606 -2.96479 D40 1.23904 -0.00003 0.00000 -0.02773 -0.02771 1.21134 D41 -0.77798 -0.00001 0.00000 -0.02673 -0.02674 -0.80472 D42 1.02898 -0.00002 0.00000 -0.02572 -0.02574 1.00324 D43 -3.02631 -0.00004 0.00000 -0.02511 -0.02513 -3.05144 D44 -0.92038 -0.00002 0.00000 -0.02363 -0.02388 -0.94425 D45 -3.13247 0.00001 0.00000 -0.02295 -0.02292 3.12779 D46 -0.90457 -0.00001 0.00000 -0.02234 -0.02231 -0.92688 D47 1.20136 0.00001 0.00000 -0.02086 -0.02106 1.18030 D48 -1.08448 -0.00002 0.00000 -0.02284 -0.02291 -1.10739 D49 1.14342 -0.00003 0.00000 -0.02223 -0.02230 1.12112 D50 -3.03383 -0.00001 0.00000 -0.02076 -0.02105 -3.05488 D51 -1.15227 0.00005 0.00000 0.00409 0.00421 -1.14807 D52 1.81998 0.00002 0.00000 0.00250 0.00262 1.82259 D53 -2.95633 0.00001 0.00000 0.00370 0.00367 -2.95266 D54 0.01592 -0.00002 0.00000 0.00211 0.00208 0.01800 D55 0.58260 0.00006 0.00000 0.00662 0.00655 0.58915 D56 -2.72833 0.00003 0.00000 0.00503 0.00496 -2.72337 D57 -2.95475 -0.00001 0.00000 -0.02650 -0.02656 -2.98131 D58 -0.93792 -0.00003 0.00000 -0.02746 -0.02756 -0.96548 D59 1.21922 -0.00003 0.00000 -0.02444 -0.02446 1.19475 D60 1.57637 -0.00006 0.00000 -0.03272 -0.03270 1.54367 D61 -2.68999 -0.00008 0.00000 -0.03367 -0.03370 -2.72369 D62 -0.53285 -0.00009 0.00000 -0.03066 -0.03060 -0.56346 D63 -1.18216 -0.00002 0.00000 -0.03024 -0.03028 -1.21244 D64 0.83467 -0.00004 0.00000 -0.03119 -0.03129 0.80339 D65 2.99181 -0.00004 0.00000 -0.02818 -0.02819 2.96362 D66 1.27342 -0.00001 0.00000 -0.02728 -0.02735 1.24607 D67 -2.74326 -0.00003 0.00000 -0.04365 -0.04389 -2.78716 D68 -1.17016 -0.00007 0.00000 -0.04323 -0.04276 -1.21292 D69 3.12840 0.00000 0.00000 -0.00143 -0.00137 3.12703 D70 -0.00168 0.00000 0.00000 -0.00323 -0.00327 -0.00495 D71 -1.20009 -0.00002 0.00000 -0.00068 -0.00051 -1.20060 D72 1.95302 -0.00001 0.00000 -0.00248 -0.00241 1.95061 D73 0.45166 0.00001 0.00000 -0.00755 -0.00750 0.44416 D74 -2.67841 0.00001 0.00000 -0.00935 -0.00940 -2.68782 D75 -0.74155 0.00006 0.00000 0.01856 0.01820 -0.72336 D76 2.41156 0.00006 0.00000 0.01676 0.01630 2.42785 D77 -0.00676 0.00000 0.00000 0.00574 0.00576 -0.00100 D78 -2.97966 0.00003 0.00000 0.00726 0.00728 -2.97238 D79 2.96679 -0.00001 0.00000 0.00446 0.00447 2.97126 D80 -0.00611 0.00002 0.00000 0.00598 0.00599 -0.00012 D81 0.71337 0.00003 0.00000 0.01454 0.01450 0.72787 D82 2.74244 0.00001 0.00000 0.01263 0.01263 2.75507 D83 -1.48133 0.00002 0.00000 0.01252 0.01269 -1.46864 D84 -0.03871 0.00005 0.00000 0.03952 0.03948 0.00077 D85 2.04989 0.00004 0.00000 0.04185 0.04182 2.09172 D86 -2.20153 0.00004 0.00000 0.04092 0.04093 -2.16060 D87 -2.13298 0.00005 0.00000 0.04286 0.04286 -2.09012 D88 -0.04438 0.00004 0.00000 0.04520 0.04521 0.00083 D89 1.98738 0.00005 0.00000 0.04427 0.04432 2.03170 D90 2.11947 0.00008 0.00000 0.04341 0.04332 2.16279 D91 -2.07511 0.00007 0.00000 0.04574 0.04566 -2.02945 D92 -0.04336 0.00007 0.00000 0.04481 0.04477 0.00142 D93 0.00839 0.00000 0.00000 0.00025 0.00022 0.00861 D94 -3.12409 0.00001 0.00000 -0.00117 -0.00128 -3.12537 D95 -0.01171 -0.00001 0.00000 0.00269 0.00278 -0.00894 D96 3.12238 0.00000 0.00000 0.00231 0.00235 3.12474 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.080285 0.001800 NO RMS Displacement 0.019834 0.001200 NO Predicted change in Energy=-3.140128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288419 6.731383 -2.731259 2 6 0 -0.424827 7.998693 -1.128571 3 6 0 0.009896 5.529622 -0.088233 4 6 0 0.513733 5.450674 -2.190930 5 1 0 1.050655 7.483985 -2.948037 6 1 0 1.483151 5.028781 -1.913856 7 6 0 -1.531073 7.225376 -0.784643 8 6 0 -1.307265 5.954181 -0.248343 9 1 0 0.223835 4.477184 0.160568 10 1 0 -0.559196 8.923898 -1.712672 11 6 0 1.071984 6.516455 0.256371 12 1 0 1.111147 6.591964 1.379310 13 1 0 2.075613 6.133935 -0.070998 14 6 0 0.828475 7.901626 -0.327752 15 1 0 0.750757 8.647116 0.512713 16 1 0 1.708623 8.215020 -0.949842 17 1 0 -2.144672 5.252957 -0.112654 18 1 0 -2.546412 7.534973 -1.075528 19 6 0 -0.580021 4.569894 -2.686968 20 6 0 -0.944273 6.642586 -3.562096 21 8 0 -0.864328 3.391172 -2.547132 22 8 0 -1.442848 5.325877 -3.504752 23 8 0 -1.573894 7.427868 -4.252480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.164118 0.000000 3 C 2.916743 2.714332 0.000000 4 C 1.408169 2.915803 2.163658 0.000000 5 H 1.092888 2.398422 3.616793 2.235140 0.000000 6 H 2.234812 3.616273 2.398795 1.092947 2.699001 7 C 2.709962 1.392869 2.394817 3.050973 3.378234 8 C 3.052069 2.394479 1.393125 2.709833 3.897234 9 H 3.667185 3.805741 1.102405 2.561496 4.403169 10 H 2.561853 1.102377 3.805756 3.666496 2.488191 11 C 3.096144 2.521020 1.490175 2.727052 3.347357 12 H 4.194413 3.259996 2.120144 3.795531 4.418743 13 H 3.260061 3.293628 2.152366 2.720372 3.339240 14 C 2.727265 1.490469 2.520683 3.094779 2.662645 15 H 3.795674 2.120439 3.260181 4.193221 3.663277 16 H 2.718751 2.151825 3.292325 3.257249 2.227132 17 H 3.868174 3.395441 2.172396 3.380154 4.819439 18 H 3.379863 2.172319 3.395717 3.866900 4.055586 19 C 2.329847 3.769530 2.832402 1.489338 3.349506 20 C 1.489195 2.833883 3.770523 2.329492 2.250501 21 O 3.538325 4.840943 3.373932 2.503494 4.536408 22 O 2.360302 3.718407 3.718142 2.360067 3.344387 23 O 2.503480 3.377130 4.842797 3.538004 2.931378 6 7 8 9 10 6 H 0.000000 7 C 3.896882 0.000000 8 C 3.378863 1.397728 0.000000 9 H 2.488648 3.394949 2.166332 0.000000 10 H 4.402680 2.165817 3.394568 4.888295 0.000000 11 C 2.663103 2.891744 2.496340 2.210692 3.511932 12 H 3.664269 3.473504 2.984081 2.597104 4.217620 13 H 2.229014 3.835194 3.392289 2.495501 4.173872 14 C 3.346276 2.496704 2.891407 3.511530 2.211035 15 H 4.417803 2.985167 3.473695 4.217817 2.597099 16 H 3.336507 3.391506 3.833937 4.172411 2.495480 17 H 4.056560 2.172213 1.100626 2.507249 4.306925 18 H 4.818835 1.100627 2.172240 4.307235 2.506810 19 C 2.250546 3.402194 2.896899 2.960277 4.461731 20 C 3.348648 2.897968 3.403913 4.462249 2.961931 21 O 2.931460 4.272240 3.471259 3.113705 5.603614 22 O 3.343753 3.318866 3.319239 4.114934 4.115599 23 O 4.535449 3.474008 4.275039 5.604762 3.117426 11 12 13 14 15 11 C 0.000000 12 H 1.126156 0.000000 13 H 1.122837 1.800938 0.000000 14 C 1.522891 2.170065 2.178533 0.000000 15 H 2.169934 2.259319 2.900351 1.126134 0.000000 16 H 2.178390 2.901075 2.288659 1.122440 1.800911 17 H 3.475555 3.823514 4.311457 3.987646 4.504987 18 H 3.987998 4.504802 4.933062 3.476128 3.825009 19 C 3.896340 4.845971 4.042514 4.318588 5.350950 20 C 4.319941 5.352084 4.643942 3.897280 4.847198 21 O 4.623454 5.437326 4.721995 5.304284 6.292543 22 O 4.678451 5.655080 4.982288 4.678325 5.655312 23 O 5.306702 6.294859 5.698943 4.625939 5.440371 16 17 18 19 20 16 H 0.000000 17 H 4.931793 0.000000 18 H 4.310868 2.509207 0.000000 19 C 4.641384 3.088980 3.905782 0.000000 20 C 4.041568 3.907771 3.089697 2.279163 0.000000 21 O 5.695693 3.321477 4.708091 1.220561 3.407087 22 O 4.980611 3.464708 3.463970 1.408812 1.409110 23 O 4.722493 4.711071 3.324198 3.406850 1.220541 21 22 23 21 O 0.000000 22 O 2.234906 0.000000 23 O 4.439213 2.234869 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 0.279302 -0.705009 -1.025534 2 6 0 -1.303600 -1.357854 0.297953 3 6 0 -1.305351 1.356476 0.296035 4 6 0 0.277876 0.703160 -1.026078 5 1 0 -0.141196 -1.351433 -1.799952 6 1 0 -0.142759 1.347567 -1.802183 7 6 0 -0.849837 -0.698669 1.437979 8 6 0 -0.851303 0.699059 1.437280 9 1 0 -1.155774 2.443463 0.189344 10 1 0 -1.152886 -2.444830 0.193051 11 6 0 -2.400994 0.759710 -0.518862 12 1 0 -3.376768 1.127362 -0.093511 13 1 0 -2.350463 1.142220 -1.573327 14 6 0 -2.399752 -0.763181 -0.518326 15 1 0 -3.375311 -1.131956 -0.093513 16 1 0 -2.347126 -1.146436 -1.571995 17 1 0 -0.356580 1.255702 2.247696 18 1 0 -0.353861 -1.253503 2.248871 19 6 0 1.466879 1.140382 -0.242985 20 6 0 1.469585 -1.138779 -0.242737 21 8 0 1.947230 2.221183 0.058516 22 8 0 2.156380 0.001853 0.218634 23 8 0 1.953376 -2.218026 0.058747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571947 0.8572768 0.6506404 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5446055187 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515034558887E-01 A.U. after 14 cycles Convg = 0.6302D-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 0.000004227 -0.000363103 -0.000098073 2 6 -0.000297803 0.000204223 0.000293418 3 6 -0.000525829 0.000012523 0.000318196 4 6 0.000053344 0.000049910 -0.000337838 5 1 0.000023862 -0.000031738 -0.000021917 6 1 -0.000018585 0.000016839 0.000023507 7 6 0.000325971 -0.000102150 -0.000091365 8 6 0.000423459 -0.000120368 -0.000268628 9 1 -0.000115128 0.000001628 -0.000043634 10 1 -0.000043689 -0.000038118 -0.000030052 11 6 0.000399105 0.000106310 0.000020860 12 1 -0.000002947 0.000027672 -0.000003488 13 1 -0.000232773 0.000055626 0.000051354 14 6 0.000039102 0.000037852 0.000033298 15 1 0.000003651 -0.000005755 0.000004094 16 1 0.000011032 0.000008253 0.000020475 17 1 0.000007815 0.000025791 0.000001733 18 1 0.000016682 -0.000012904 0.000026590 19 6 0.000042718 0.000031993 0.000122712 20 6 -0.000113248 -0.000004010 0.000067043 21 8 0.000005660 0.000001062 -0.000034972 22 8 -0.000015384 0.000100056 -0.000041466 23 8 0.000008758 -0.000001593 -0.000011848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525829 RMS 0.000150171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000469213 RMS 0.000062346 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 6 7 8 9 10 11 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04412 0.00103 0.00313 0.00645 0.00805 Eigenvalues --- 0.01017 0.01028 0.01072 0.01344 0.01529 Eigenvalues --- 0.01682 0.02020 0.02089 0.02293 0.02394 Eigenvalues --- 0.02613 0.02804 0.02989 0.03221 0.03385 Eigenvalues --- 0.03534 0.03670 0.03721 0.03981 0.04471 Eigenvalues --- 0.04622 0.04750 0.04999 0.05906 0.07696 Eigenvalues --- 0.08032 0.08407 0.09986 0.10577 0.10826 Eigenvalues --- 0.11127 0.12749 0.14751 0.15458 0.22763 Eigenvalues --- 0.28066 0.28461 0.29046 0.30846 0.31920 Eigenvalues --- 0.32018 0.32925 0.34043 0.34266 0.34780 Eigenvalues --- 0.35207 0.35949 0.36100 0.36303 0.36701 Eigenvalues --- 0.38042 0.40282 0.44370 0.46480 0.54890 Eigenvalues --- 0.63050 1.16855 1.177771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R8 D16 D13 D55 1 0.54963 0.52844 -0.14061 -0.13788 -0.13223 D11 D62 D56 D18 D31 1 0.12932 0.12337 -0.12300 0.12287 0.11992 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.35285 0.54963 0.00032 -0.04412 2 R2 0.05905 -0.10544 0.00000 0.00103 3 R3 0.01033 -0.00443 -0.00002 0.00313 4 R4 0.00509 0.01145 -0.00003 0.00645 5 R5 0.04830 -0.10390 -0.00006 0.00805 6 R6 0.00590 -0.00081 -0.00003 0.01017 7 R7 0.01817 -0.01153 -0.00002 0.01028 8 R8 -0.46798 0.52844 0.00002 0.01072 9 R9 0.04827 -0.11143 0.00005 0.01344 10 R10 0.00589 -0.00070 0.00002 0.01529 11 R11 0.02313 -0.01217 0.00002 0.01682 12 R12 0.01032 -0.00572 0.00005 0.02020 13 R13 0.06350 0.08609 -0.00015 0.02089 14 R14 0.00428 0.01215 -0.00006 0.02293 15 R15 -0.03084 0.10965 -0.00006 0.02394 16 R16 -0.00222 -0.00013 -0.00006 0.02613 17 R17 -0.00222 -0.00002 -0.00002 0.02804 18 R18 -0.00178 0.00149 -0.00004 0.02989 19 R19 0.00552 -0.00160 0.00005 0.03221 20 R20 0.00138 0.00323 -0.00006 0.03385 21 R21 -0.00237 0.00112 0.00009 0.03534 22 R22 -0.00131 -0.00014 0.00006 0.03670 23 R23 0.00059 -0.00460 0.00002 0.03721 24 R24 -0.00108 0.00098 0.00011 0.03981 25 R25 -0.00061 0.00059 -0.00007 0.04471 26 R26 0.00061 -0.00431 -0.00001 0.04622 27 A1 0.01893 -0.02681 -0.00004 0.04750 28 A2 0.07457 -0.10703 -0.00014 0.04999 29 A3 0.06624 0.00933 -0.00009 0.05906 30 A4 -0.04666 0.04245 -0.00002 0.07696 31 A5 -0.01074 0.01668 -0.00007 0.08032 32 A6 -0.02252 0.00681 -0.00005 0.08407 33 A7 0.04607 -0.03524 -0.00002 0.09986 34 A8 0.05482 -0.02202 0.00004 0.10577 35 A9 0.04063 -0.05997 0.00005 0.10826 36 A10 -0.01647 0.01253 -0.00004 0.11127 37 A11 -0.03661 0.03282 0.00007 0.12749 38 A12 -0.00186 0.00005 -0.00003 0.14751 39 A13 0.06169 -0.03451 0.00006 0.15458 40 A14 -0.00294 -0.01642 0.00021 0.22763 41 A15 0.08828 -0.06739 -0.00021 0.28066 42 A16 -0.01446 0.01726 0.00002 0.28461 43 A17 -0.04709 0.03123 0.00018 0.29046 44 A18 0.00431 -0.00270 -0.00006 0.30846 45 A19 0.01201 -0.00821 -0.00001 0.31920 46 A20 -0.04420 0.03490 -0.00008 0.32018 47 A21 -0.01717 0.01809 -0.00011 0.32925 48 A22 -0.00803 0.01430 -0.00009 0.34043 49 A23 0.07127 -0.10060 0.00004 0.34266 50 A24 0.07750 -0.00476 0.00021 0.34780 51 A25 0.04486 -0.06241 -0.00005 0.35207 52 A26 -0.02816 0.01093 -0.00005 0.35949 53 A27 0.08802 -0.05336 0.00004 0.36100 54 A28 -0.01781 0.01676 -0.00011 0.36303 55 A29 -0.00461 0.01991 -0.00004 0.36701 56 A30 0.02427 -0.03586 0.00016 0.38042 57 A31 -0.01792 0.01578 0.00013 0.40282 58 A32 -0.00517 0.02181 -0.00022 0.44370 59 A33 0.02465 -0.03565 0.00004 0.46480 60 A34 -0.00162 -0.01860 -0.00022 0.54890 61 A35 0.01449 -0.00704 -0.00029 0.63050 62 A36 -0.01770 0.02417 0.00000 1.16855 63 A37 0.00335 0.00444 -0.00001 1.17777 64 A38 0.00776 -0.01293 0.000001000.00000 65 A39 -0.00488 0.00801 0.000001000.00000 66 A40 -0.11624 0.09995 0.000001000.00000 67 A41 -0.01563 0.01054 0.000001000.00000 68 A42 0.00431 -0.01062 0.000001000.00000 69 A43 0.00099 0.00488 0.000001000.00000 70 A44 0.00457 -0.00885 0.000001000.00000 71 A45 0.00391 0.00422 0.000001000.00000 72 A46 0.00308 -0.00148 0.000001000.00000 73 A47 -0.00349 0.00297 0.000001000.00000 74 A48 0.00479 -0.00950 0.000001000.00000 75 A49 -0.00133 0.00659 0.000001000.00000 76 A50 0.00599 -0.01056 0.000001000.00000 77 A51 -0.00406 0.00238 0.000001000.00000 78 A52 -0.00196 0.00823 0.000001000.00000 79 A53 0.00806 -0.01048 0.000001000.00000 80 D1 0.02248 -0.00718 0.000001000.00000 81 D2 0.01597 -0.00667 0.000001000.00000 82 D3 0.00059 0.00900 0.000001000.00000 83 D4 0.04016 -0.00641 0.000001000.00000 84 D5 0.03365 -0.00591 0.000001000.00000 85 D6 0.01828 0.00976 0.000001000.00000 86 D7 0.04385 0.00644 0.000001000.00000 87 D8 0.03734 0.00694 0.000001000.00000 88 D9 0.02197 0.02261 0.000001000.00000 89 D10 -0.01011 0.00577 0.000001000.00000 90 D11 -0.09346 0.12932 0.000001000.00000 91 D12 0.07891 0.00305 0.000001000.00000 92 D13 0.08217 -0.13788 0.000001000.00000 93 D14 -0.00118 -0.01434 0.000001000.00000 94 D15 0.06097 -0.09487 0.000001000.00000 95 D16 0.17119 -0.14061 0.000001000.00000 96 D17 -0.08812 -0.00068 0.000001000.00000 97 D18 -0.17147 0.12287 0.000001000.00000 98 D19 -0.10932 0.04234 0.000001000.00000 99 D20 0.00091 -0.00340 0.000001000.00000 100 D21 -0.04827 -0.00336 0.000001000.00000 101 D22 -0.04303 -0.00966 0.000001000.00000 102 D23 -0.00440 -0.02363 0.000001000.00000 103 D24 0.00085 -0.02994 0.000001000.00000 104 D25 -0.17142 0.11598 0.000001000.00000 105 D26 -0.16617 0.10967 0.000001000.00000 106 D27 -0.07535 0.03537 0.000001000.00000 107 D28 -0.08999 0.03355 0.000001000.00000 108 D29 0.01391 -0.00934 0.000001000.00000 109 D30 -0.00074 -0.01116 0.000001000.00000 110 D31 -0.14289 0.11992 0.000001000.00000 111 D32 -0.15753 0.11810 0.000001000.00000 112 D33 0.03328 -0.04556 0.000001000.00000 113 D34 0.03431 -0.03365 0.000001000.00000 114 D35 0.02774 -0.02855 0.000001000.00000 115 D36 0.10455 -0.11653 0.000001000.00000 116 D37 0.10557 -0.10462 0.000001000.00000 117 D38 0.09901 -0.09952 0.000001000.00000 118 D39 -0.04939 0.01043 0.000001000.00000 119 D40 -0.04836 0.02234 0.000001000.00000 120 D41 -0.05493 0.02743 0.000001000.00000 121 D42 0.00257 0.00050 0.000001000.00000 122 D43 -0.01503 -0.00222 0.000001000.00000 123 D44 -0.02429 -0.01062 0.000001000.00000 124 D45 0.00172 0.00634 0.000001000.00000 125 D46 -0.01588 0.00362 0.000001000.00000 126 D47 -0.02514 -0.00478 0.000001000.00000 127 D48 0.02343 -0.01273 0.000001000.00000 128 D49 0.00583 -0.01545 0.000001000.00000 129 D50 -0.00344 -0.02385 0.000001000.00000 130 D51 0.01744 -0.03910 0.000001000.00000 131 D52 0.03019 -0.02987 0.000001000.00000 132 D53 -0.01372 -0.00267 0.000001000.00000 133 D54 -0.00097 0.00656 0.000001000.00000 134 D55 0.14803 -0.13223 0.000001000.00000 135 D56 0.16078 -0.12300 0.000001000.00000 136 D57 -0.05980 0.03447 0.000001000.00000 137 D58 -0.04915 0.02572 0.000001000.00000 138 D59 -0.05737 0.04853 0.000001000.00000 139 D60 -0.17592 0.10931 0.000001000.00000 140 D61 -0.16527 0.10056 0.000001000.00000 141 D62 -0.17349 0.12337 0.000001000.00000 142 D63 -0.01652 -0.01955 0.000001000.00000 143 D64 -0.00587 -0.02829 0.000001000.00000 144 D65 -0.01409 -0.00549 0.000001000.00000 145 D66 0.01436 -0.01376 0.000001000.00000 146 D67 -0.04795 0.04262 0.000001000.00000 147 D68 -0.10353 0.01208 0.000001000.00000 148 D69 -0.00082 0.03823 0.000001000.00000 149 D70 0.00287 0.02939 0.000001000.00000 150 D71 0.04090 0.03185 0.000001000.00000 151 D72 0.04459 0.02301 0.000001000.00000 152 D73 0.16567 -0.08746 0.000001000.00000 153 D74 0.16936 -0.09630 0.000001000.00000 154 D75 0.12320 0.00978 0.000001000.00000 155 D76 0.12688 0.00093 0.000001000.00000 156 D77 0.01228 0.00491 0.000001000.00000 157 D78 0.00259 -0.01010 0.000001000.00000 158 D79 0.02396 0.01233 0.000001000.00000 159 D80 0.01427 -0.00267 0.000001000.00000 160 D81 -0.06805 0.07116 0.000001000.00000 161 D82 -0.06075 0.04810 0.000001000.00000 162 D83 -0.05221 0.03949 0.000001000.00000 163 D84 0.04739 -0.00285 0.000001000.00000 164 D85 0.04592 -0.01570 0.000001000.00000 165 D86 0.05449 -0.02019 0.000001000.00000 166 D87 0.05548 0.01414 0.000001000.00000 167 D88 0.05402 0.00129 0.000001000.00000 168 D89 0.06258 -0.00320 0.000001000.00000 169 D90 0.04974 0.01170 0.000001000.00000 170 D91 0.04828 -0.00114 0.000001000.00000 171 D92 0.05684 -0.00564 0.000001000.00000 172 D93 -0.00556 -0.04427 0.000001000.00000 173 D94 -0.00261 -0.05127 0.000001000.00000 174 D95 0.00611 0.04217 0.000001000.00000 175 D96 0.00193 0.04715 0.000001000.00000 RFO step: Lambda0=2.343561586D-06 Lambda=-5.68041894D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00200803 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08959 0.00017 0.00000 -0.00478 -0.00478 4.08481 R2 2.66105 -0.00017 0.00000 0.00068 0.00068 2.66173 R3 2.06526 0.00000 0.00000 0.00011 0.00011 2.06537 R4 2.81417 0.00003 0.00000 0.00012 0.00012 2.81429 R5 2.63214 -0.00025 0.00000 0.00042 0.00042 2.63256 R6 2.08319 -0.00001 0.00000 -0.00003 -0.00003 2.08316 R7 2.81658 0.00006 0.00000 0.00020 0.00020 2.81678 R8 4.08872 0.00006 0.00000 -0.00210 -0.00210 4.08662 R9 2.63263 -0.00047 0.00000 -0.00028 -0.00028 2.63234 R10 2.08324 -0.00003 0.00000 -0.00006 -0.00006 2.08318 R11 2.81602 0.00019 0.00000 0.00077 0.00077 2.81679 R12 2.06537 -0.00002 0.00000 -0.00003 -0.00003 2.06534 R13 5.14076 0.00013 0.00000 0.00208 0.00208 5.14284 R14 2.81444 -0.00004 0.00000 -0.00034 -0.00034 2.81410 R15 2.64132 -0.00009 0.00000 -0.00111 -0.00111 2.64022 R16 2.07988 -0.00003 0.00000 0.00002 0.00002 2.07990 R17 2.07988 -0.00002 0.00000 0.00002 0.00002 2.07990 R18 2.12813 0.00000 0.00000 -0.00009 -0.00009 2.12804 R19 2.12185 -0.00018 0.00000 -0.00077 -0.00077 2.12108 R20 2.87785 -0.00001 0.00000 0.00022 0.00022 2.87807 R21 2.12808 0.00000 0.00000 -0.00004 -0.00004 2.12805 R22 2.12110 0.00000 0.00000 -0.00002 -0.00002 2.12108 R23 2.30653 -0.00001 0.00000 0.00002 0.00002 2.30655 R24 2.66227 0.00005 0.00000 0.00041 0.00041 2.66268 R25 2.66283 -0.00010 0.00000 -0.00034 -0.00034 2.66249 R26 2.30649 0.00000 0.00000 0.00006 0.00006 2.30655 A1 1.87671 -0.00003 0.00000 0.00106 0.00106 1.87777 A2 1.54429 0.00001 0.00000 0.00276 0.00277 1.54705 A3 1.74699 -0.00001 0.00000 -0.00111 -0.00111 1.74588 A4 2.20287 0.00000 0.00000 -0.00131 -0.00131 2.20156 A5 1.86742 0.00003 0.00000 0.00001 0.00001 1.86743 A6 2.10333 -0.00002 0.00000 -0.00021 -0.00021 2.10312 A7 1.69058 -0.00015 0.00000 -0.00249 -0.00249 1.68809 A8 1.71051 0.00001 0.00000 0.00072 0.00072 1.71123 A9 1.65352 0.00008 0.00000 0.00220 0.00220 1.65572 A10 2.09439 0.00003 0.00000 -0.00057 -0.00057 2.09382 A11 2.09326 0.00000 0.00000 -0.00022 -0.00022 2.09304 A12 2.02845 -0.00001 0.00000 0.00067 0.00067 2.02911 A13 1.69068 -0.00009 0.00000 -0.00270 -0.00270 1.68797 A14 1.71056 0.00000 0.00000 0.00079 0.00079 1.71134 A15 1.65382 0.00002 0.00000 0.00138 0.00138 1.65520 A16 2.09481 -0.00003 0.00000 -0.00115 -0.00115 2.09367 A17 2.09281 0.00002 0.00000 0.00049 0.00049 2.09330 A18 2.02829 0.00004 0.00000 0.00092 0.00092 2.02921 A19 1.87806 0.00003 0.00000 -0.00061 -0.00061 1.87745 A20 2.20219 0.00002 0.00000 -0.00066 -0.00066 2.20153 A21 1.73397 0.00002 0.00000 -0.00029 -0.00029 1.73368 A22 1.86770 0.00000 0.00000 -0.00015 -0.00015 1.86754 A23 1.54506 -0.00001 0.00000 0.00198 0.00198 1.54704 A24 1.74593 -0.00003 0.00000 -0.00037 -0.00037 1.74556 A25 0.91492 0.00003 0.00000 0.00181 0.00182 0.91674 A26 2.10312 -0.00001 0.00000 0.00024 0.00024 2.10336 A27 2.54941 -0.00005 0.00000 -0.00048 -0.00048 2.54894 A28 2.06293 0.00009 0.00000 0.00041 0.00041 2.06334 A29 2.10743 -0.00003 0.00000 -0.00032 -0.00032 2.10711 A30 2.10012 -0.00006 0.00000 0.00001 0.00001 2.10013 A31 2.06309 0.00005 0.00000 0.00020 0.00020 2.06330 A32 2.10718 -0.00001 0.00000 0.00001 0.00001 2.10719 A33 2.10008 -0.00003 0.00000 0.00005 0.00005 2.10012 A34 1.87526 0.00002 0.00000 0.00025 0.00025 1.87551 A35 1.92201 -0.00005 0.00000 -0.00086 -0.00086 1.92115 A36 1.98196 -0.00001 0.00000 -0.00006 -0.00006 1.98190 A37 1.85718 0.00004 0.00000 0.00064 0.00064 1.85782 A38 1.90397 -0.00004 0.00000 -0.00021 -0.00021 1.90376 A39 1.91873 0.00004 0.00000 0.00029 0.00029 1.91902 A40 1.36901 0.00006 0.00000 0.00002 0.00002 1.36903 A41 1.98207 -0.00007 0.00000 -0.00003 -0.00003 1.98204 A42 1.87533 0.00005 0.00000 0.00014 0.00014 1.87547 A43 1.92133 0.00001 0.00000 -0.00006 -0.00006 1.92127 A44 1.90381 -0.00001 0.00000 -0.00005 -0.00005 1.90377 A45 1.91894 0.00004 0.00000 -0.00007 -0.00007 1.91887 A46 1.85763 -0.00002 0.00000 0.00008 0.00008 1.85771 A47 2.35184 0.00001 0.00000 0.00028 0.00028 2.35212 A48 1.90262 0.00001 0.00000 0.00006 0.00006 1.90268 A49 2.02869 -0.00002 0.00000 -0.00034 -0.00034 2.02835 A50 1.90275 0.00000 0.00000 -0.00004 -0.00004 1.90271 A51 2.35211 0.00000 0.00000 -0.00010 -0.00010 2.35201 A52 2.02828 0.00000 0.00000 0.00014 0.00014 2.02843 A53 1.88425 -0.00003 0.00000 0.00012 0.00012 1.88437 D1 -1.00367 0.00003 0.00000 -0.00110 -0.00109 -1.00476 D2 -3.12775 0.00003 0.00000 -0.00008 -0.00007 -3.12782 D3 1.10734 0.00002 0.00000 -0.00132 -0.00132 1.10602 D4 3.05086 0.00003 0.00000 -0.00097 -0.00097 3.04989 D5 0.92678 0.00004 0.00000 0.00005 0.00005 0.92683 D6 -1.12132 0.00002 0.00000 -0.00119 -0.00120 -1.12251 D7 0.94352 0.00005 0.00000 -0.00120 -0.00120 0.94232 D8 -1.18056 0.00005 0.00000 -0.00018 -0.00018 -1.18073 D9 3.05454 0.00004 0.00000 -0.00142 -0.00143 3.05311 D10 -0.00001 0.00004 0.00000 0.00070 0.00070 0.00069 D11 -1.77072 0.00002 0.00000 -0.00112 -0.00112 -1.77184 D12 1.86318 0.00002 0.00000 -0.00003 -0.00003 1.86315 D13 1.76890 0.00003 0.00000 0.00461 0.00461 1.77351 D14 -0.00181 0.00000 0.00000 0.00279 0.00279 0.00098 D15 0.86759 0.00006 0.00000 0.00519 0.00519 0.87277 D16 -2.65109 0.00000 0.00000 0.00388 0.00388 -2.64721 D17 -1.86372 0.00005 0.00000 0.00150 0.00150 -1.86221 D18 2.64876 0.00003 0.00000 -0.00032 -0.00032 2.64844 D19 -2.76503 0.00008 0.00000 0.00208 0.00208 -2.76295 D20 -0.00052 0.00002 0.00000 0.00077 0.00077 0.00024 D21 -1.94858 0.00000 0.00000 -0.00107 -0.00107 -1.94965 D22 1.20302 0.00002 0.00000 -0.00084 -0.00084 1.20217 D23 0.00584 -0.00003 0.00000 -0.00035 -0.00035 0.00549 D24 -3.12575 -0.00001 0.00000 -0.00012 -0.00012 -3.12587 D25 2.69007 0.00000 0.00000 -0.00362 -0.00362 2.68644 D26 -0.44152 0.00002 0.00000 -0.00339 -0.00339 -0.44491 D27 1.14970 0.00004 0.00000 0.00050 0.00050 1.15020 D28 -1.82182 0.00002 0.00000 -0.00014 -0.00014 -1.82196 D29 2.95407 -0.00003 0.00000 -0.00034 -0.00034 2.95372 D30 -0.01745 -0.00005 0.00000 -0.00099 -0.00099 -0.01844 D31 -0.58721 0.00004 0.00000 -0.00053 -0.00053 -0.58774 D32 2.72446 0.00002 0.00000 -0.00117 -0.00117 2.72329 D33 -1.19610 0.00003 0.00000 0.00169 0.00169 -1.19441 D34 2.98003 0.00005 0.00000 0.00167 0.00167 2.98170 D35 0.96397 0.00004 0.00000 0.00153 0.00153 0.96550 D36 0.56190 -0.00009 0.00000 0.00006 0.00006 0.56196 D37 -1.54516 -0.00007 0.00000 0.00004 0.00004 -1.54512 D38 2.72197 -0.00008 0.00000 -0.00010 -0.00010 2.72187 D39 -2.96479 -0.00002 0.00000 -0.00039 -0.00039 -2.96518 D40 1.21134 0.00000 0.00000 -0.00041 -0.00041 1.21093 D41 -0.80472 -0.00001 0.00000 -0.00054 -0.00055 -0.80527 D42 1.00324 -0.00001 0.00000 0.00042 0.00042 1.00365 D43 -3.05144 0.00001 0.00000 0.00034 0.00034 -3.05110 D44 -0.94425 0.00000 0.00000 0.00093 0.00093 -0.94333 D45 3.12779 -0.00007 0.00000 -0.00124 -0.00124 3.12655 D46 -0.92688 -0.00004 0.00000 -0.00132 -0.00132 -0.92820 D47 1.18030 -0.00006 0.00000 -0.00073 -0.00073 1.17957 D48 -1.10739 -0.00003 0.00000 0.00011 0.00011 -1.10728 D49 1.12112 0.00000 0.00000 0.00003 0.00003 1.12115 D50 -3.05488 -0.00002 0.00000 0.00062 0.00062 -3.05426 D51 -1.14807 -0.00007 0.00000 -0.00206 -0.00206 -1.15013 D52 1.82259 -0.00002 0.00000 -0.00033 -0.00033 1.82226 D53 -2.95266 0.00000 0.00000 -0.00101 -0.00101 -2.95367 D54 0.01800 0.00004 0.00000 0.00072 0.00072 0.01872 D55 0.58915 -0.00009 0.00000 -0.00197 -0.00197 0.58719 D56 -2.72337 -0.00005 0.00000 -0.00024 -0.00024 -2.72361 D57 -2.98131 -0.00003 0.00000 -0.00072 -0.00072 -2.98202 D58 -0.96548 0.00000 0.00000 -0.00026 -0.00027 -0.96575 D59 1.19475 0.00001 0.00000 -0.00059 -0.00059 1.19416 D60 1.54367 0.00006 0.00000 0.00152 0.00152 1.54519 D61 -2.72369 0.00009 0.00000 0.00198 0.00198 -2.72172 D62 -0.56346 0.00010 0.00000 0.00165 0.00165 -0.56181 D63 -1.21244 -0.00002 0.00000 0.00106 0.00106 -1.21138 D64 0.80339 0.00002 0.00000 0.00151 0.00151 0.80489 D65 2.96362 0.00002 0.00000 0.00119 0.00119 2.96481 D66 1.24607 -0.00003 0.00000 -0.00097 -0.00097 1.24510 D67 -2.78716 -0.00004 0.00000 -0.00234 -0.00234 -2.78949 D68 -1.21292 0.00003 0.00000 0.00118 0.00118 -1.21174 D69 3.12703 0.00000 0.00000 -0.00152 -0.00152 3.12551 D70 -0.00495 -0.00001 0.00000 -0.00095 -0.00095 -0.00590 D71 -1.20060 0.00001 0.00000 -0.00238 -0.00238 -1.20297 D72 1.95061 0.00001 0.00000 -0.00181 -0.00181 1.94880 D73 0.44416 -0.00002 0.00000 -0.00021 -0.00021 0.44395 D74 -2.68782 -0.00002 0.00000 0.00036 0.00036 -2.68746 D75 -0.72336 -0.00006 0.00000 -0.00378 -0.00378 -0.72714 D76 2.42785 -0.00006 0.00000 -0.00322 -0.00322 2.42464 D77 -0.00100 0.00002 0.00000 0.00141 0.00141 0.00041 D78 -2.97238 -0.00003 0.00000 -0.00031 -0.00031 -2.97269 D79 2.97126 0.00004 0.00000 0.00201 0.00201 2.97327 D80 -0.00012 -0.00001 0.00000 0.00030 0.00030 0.00017 D81 0.72787 -0.00002 0.00000 -0.00076 -0.00076 0.72711 D82 2.75507 0.00000 0.00000 -0.00054 -0.00054 2.75453 D83 -1.46864 -0.00001 0.00000 -0.00028 -0.00028 -1.46892 D84 0.00077 -0.00002 0.00000 -0.00080 -0.00080 -0.00004 D85 2.09172 -0.00001 0.00000 -0.00068 -0.00068 2.09104 D86 -2.16060 -0.00001 0.00000 -0.00065 -0.00065 -2.16126 D87 -2.09012 -0.00001 0.00000 -0.00094 -0.00094 -2.09106 D88 0.00083 0.00000 0.00000 -0.00081 -0.00081 0.00002 D89 2.03170 0.00000 0.00000 -0.00079 -0.00079 2.03091 D90 2.16279 -0.00006 0.00000 -0.00176 -0.00175 2.16103 D91 -2.02945 -0.00005 0.00000 -0.00163 -0.00163 -2.03108 D92 0.00142 -0.00005 0.00000 -0.00160 -0.00160 -0.00019 D93 0.00861 -0.00001 0.00000 0.00073 0.00073 0.00934 D94 -3.12537 -0.00001 0.00000 0.00118 0.00118 -3.12420 D95 -0.00894 0.00002 0.00000 -0.00025 -0.00025 -0.00919 D96 3.12474 0.00001 0.00000 -0.00043 -0.00043 3.12431 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009749 0.001800 NO RMS Displacement 0.002008 0.001200 NO Predicted change in Energy=-1.668376D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287644 6.731457 -2.730309 2 6 0 -0.423104 7.998715 -1.129882 3 6 0 0.010703 5.529657 -0.088612 4 6 0 0.513604 5.450301 -2.190374 5 1 0 1.051054 7.481961 -2.950502 6 1 0 1.483734 5.028583 -1.915605 7 6 0 -1.529450 7.224311 -0.787826 8 6 0 -1.306138 5.953415 -0.252137 9 1 0 0.223342 4.477158 0.160896 10 1 0 -0.557915 8.923880 -1.713918 11 6 0 1.072364 6.517062 0.257433 12 1 0 1.110393 6.592661 1.380359 13 1 0 2.075659 6.134440 -0.069440 14 6 0 0.828914 7.902334 -0.326779 15 1 0 0.749292 8.647496 0.513773 16 1 0 1.709924 8.216388 -0.947292 17 1 0 -2.143548 5.251914 -0.117813 18 1 0 -2.544545 7.533971 -1.079534 19 6 0 -0.580702 4.569937 -2.685392 20 6 0 -0.946663 6.643147 -3.558909 21 8 0 -0.864586 3.390950 -2.546846 22 8 0 -1.445207 5.326638 -3.501113 23 8 0 -1.577289 7.428845 -4.247962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.161590 0.000000 3 C 2.915405 2.714532 0.000000 4 C 1.408527 2.914872 2.162547 0.000000 5 H 1.092948 2.398924 3.617214 2.234791 0.000000 6 H 2.234760 3.615947 2.399750 1.092930 2.697644 7 C 2.705176 1.393092 2.394332 3.047675 3.376767 8 C 3.047430 2.394460 1.392976 2.705799 3.895380 9 H 3.666751 3.805964 1.102371 2.561197 4.403947 10 H 2.560222 1.102362 3.806008 3.666185 2.489388 11 C 3.096506 2.521183 1.490584 2.727993 3.349975 12 H 4.194493 3.260355 2.120654 3.796219 4.421622 13 H 3.260927 3.293004 2.151783 2.721474 3.341578 14 C 2.727798 1.490575 2.521069 3.095945 2.666455 15 H 3.795839 2.120621 3.260262 4.194046 3.667525 16 H 2.721589 2.151867 3.292903 3.260011 2.233012 17 H 3.863273 3.395457 2.172278 3.375696 4.816920 18 H 3.374964 2.172333 3.395364 3.863667 4.053586 19 C 2.329853 3.768418 2.830917 1.489157 3.348551 20 C 1.489259 2.830521 3.768206 2.329839 2.250475 21 O 3.538401 4.840888 3.373887 2.503479 4.535304 22 O 2.360176 3.715835 3.715650 2.360142 3.343637 23 O 2.503517 3.373324 4.840334 3.538381 2.931623 6 7 8 9 10 6 H 0.000000 7 C 3.895174 0.000000 8 C 3.377251 1.397142 0.000000 9 H 2.490887 3.393995 2.165465 0.000000 10 H 4.402538 2.165655 3.394157 4.888622 0.000000 11 C 2.665874 2.891747 2.496924 2.211643 3.512379 12 H 3.667302 3.474015 2.985516 2.597942 4.218102 13 H 2.231954 3.834150 3.391562 2.496140 4.173847 14 C 3.348373 2.496831 2.891765 3.512317 2.211563 15 H 4.420160 2.985345 3.474116 4.218159 2.597650 16 H 3.339294 3.391636 3.834177 4.173709 2.496269 17 H 4.054517 2.171723 1.100637 2.506012 4.306404 18 H 4.816951 1.100636 2.171726 4.306271 2.506190 19 C 2.250516 3.398026 2.891540 2.959130 4.461065 20 C 3.348745 2.890726 3.397013 4.460647 2.959199 21 O 2.931709 4.269760 3.467980 3.113729 5.603671 22 O 3.343856 3.312127 3.311803 4.112905 4.113575 23 O 4.535527 3.466506 4.268142 5.602924 3.113780 11 12 13 14 15 11 C 0.000000 12 H 1.126111 0.000000 13 H 1.122428 1.801006 0.000000 14 C 1.523007 2.169975 2.178542 0.000000 15 H 2.169986 2.259140 2.900834 1.126115 0.000000 16 H 2.178429 2.900670 2.288863 1.122428 1.800939 17 H 3.476132 3.824952 4.310788 3.987972 4.505264 18 H 3.987933 4.505076 4.932064 3.475997 3.824647 19 C 3.896683 4.845777 4.043158 4.319137 5.350704 20 C 4.319355 5.350739 4.644309 3.896780 4.845660 21 O 4.624752 5.438239 4.723274 5.305585 6.293113 22 O 4.677814 5.653555 4.982511 4.677845 5.653604 23 O 5.305713 6.292920 5.699084 4.624898 5.438034 16 17 18 19 20 16 H 0.000000 17 H 4.932077 0.000000 18 H 4.310880 2.508682 0.000000 19 C 4.643766 3.082214 3.901405 0.000000 20 C 4.043894 3.899898 3.081249 2.279290 0.000000 21 O 5.698379 3.316494 4.705305 1.220572 3.407021 22 O 4.982721 3.455428 3.456141 1.409031 1.408930 23 O 4.724449 4.702957 3.314449 3.407076 1.220575 21 22 23 21 O 0.000000 22 O 2.234868 0.000000 23 O 4.439182 2.234839 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 0.276950 -0.704129 -1.026146 2 6 0 -1.303494 -1.357326 0.295974 3 6 0 -1.303259 1.357205 0.298024 4 6 0 0.277045 0.704398 -1.026020 5 1 0 -0.142097 -1.348607 -1.803053 6 1 0 -0.142679 1.349038 -1.802401 7 6 0 -0.845305 -0.699444 1.435255 8 6 0 -0.844957 0.697698 1.436176 9 1 0 -1.152948 2.444284 0.193672 10 1 0 -1.153785 -2.444337 0.190164 11 6 0 -2.401987 0.762202 -0.514754 12 1 0 -3.376357 1.130022 -0.086458 13 1 0 -2.353023 1.145965 -1.568402 14 6 0 -2.402093 -0.760804 -0.515850 15 1 0 -3.376521 -1.129117 -0.088100 16 1 0 -2.353379 -1.142897 -1.570116 17 1 0 -0.347213 1.252807 2.245810 18 1 0 -0.347981 -1.255874 2.244239 19 6 0 1.466867 1.139693 -0.243440 20 6 0 1.466642 -1.139597 -0.243274 21 8 0 1.949674 2.219574 0.057476 22 8 0 2.154713 -0.000048 0.218323 23 8 0 1.949054 -2.219608 0.057822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579373 0.8582421 0.6509923 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6365897733 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515046656932E-01 A.U. after 12 cycles Convg = 0.4145D-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 0.000004818 0.000078143 -0.000008147 2 6 0.000062386 -0.000037946 -0.000035773 3 6 0.000143526 -0.000052059 -0.000072039 4 6 0.000038804 -0.000035774 0.000075606 5 1 0.000007367 -0.000001369 0.000003058 6 1 -0.000006313 -0.000006400 0.000001767 7 6 -0.000077881 0.000042561 0.000025100 8 6 -0.000105343 0.000036651 0.000068051 9 1 0.000028423 0.000005348 0.000002481 10 1 0.000004295 0.000013475 0.000007059 11 6 -0.000074350 -0.000011481 -0.000025607 12 1 0.000003445 -0.000004161 -0.000003729 13 1 0.000001529 0.000015036 0.000004767 14 6 -0.000006358 -0.000014487 0.000001706 15 1 -0.000001247 -0.000002529 -0.000000940 16 1 -0.000002859 -0.000003047 -0.000004413 17 1 0.000000681 -0.000004524 -0.000000487 18 1 -0.000000578 0.000002443 -0.000006632 19 6 -0.000034820 0.000013922 -0.000028350 20 6 0.000005880 -0.000013523 -0.000023129 21 8 -0.000000535 0.000011328 0.000000459 22 8 0.000006959 -0.000026284 0.000012156 23 8 0.000002172 -0.000005327 0.000007038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143526 RMS 0.000035645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000120102 RMS 0.000014955 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 6 7 8 9 10 11 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04637 0.00105 0.00328 0.00643 0.00802 Eigenvalues --- 0.01013 0.01032 0.01073 0.01343 0.01522 Eigenvalues --- 0.01687 0.02019 0.02210 0.02320 0.02441 Eigenvalues --- 0.02638 0.02805 0.03002 0.03226 0.03403 Eigenvalues --- 0.03603 0.03673 0.03764 0.04008 0.04549 Eigenvalues --- 0.04633 0.04754 0.05067 0.05922 0.07697 Eigenvalues --- 0.08033 0.08411 0.09987 0.10584 0.10830 Eigenvalues --- 0.11128 0.12756 0.14760 0.15469 0.22865 Eigenvalues --- 0.28073 0.28465 0.29089 0.30854 0.31921 Eigenvalues --- 0.32020 0.32939 0.34052 0.34269 0.34826 Eigenvalues --- 0.35208 0.35954 0.36101 0.36313 0.36707 Eigenvalues --- 0.38071 0.40316 0.44442 0.46491 0.54945 Eigenvalues --- 0.63122 1.16855 1.177791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R8 D16 D13 D25 1 0.55078 0.51879 -0.15250 -0.14718 0.12772 D11 D55 D26 D18 D31 1 0.12548 -0.12399 0.12222 0.11982 0.11970 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.35265 0.55078 -0.00005 -0.04637 2 R2 0.05904 -0.10747 0.00000 0.00105 3 R3 0.01034 -0.00468 0.00001 0.00328 4 R4 0.00511 0.01076 0.00000 0.00643 5 R5 0.04824 -0.10554 0.00001 0.00802 6 R6 0.00591 -0.00103 0.00001 0.01013 7 R7 0.01827 -0.01029 0.00001 0.01032 8 R8 -0.46767 0.51879 0.00000 0.01073 9 R9 0.04829 -0.11407 0.00000 0.01343 10 R10 0.00591 -0.00057 0.00000 0.01522 11 R11 0.02321 -0.01107 -0.00001 0.01687 12 R12 0.01034 -0.00540 0.00000 0.02019 13 R13 0.06301 0.07842 0.00002 0.02210 14 R14 0.00427 0.01219 -0.00001 0.02320 15 R15 -0.03089 0.10993 -0.00002 0.02441 16 R16 -0.00223 -0.00010 0.00002 0.02638 17 R17 -0.00223 0.00006 0.00000 0.02805 18 R18 -0.00178 0.00147 0.00001 0.03002 19 R19 0.00570 -0.00057 0.00001 0.03226 20 R20 0.00145 0.00421 -0.00001 0.03403 21 R21 -0.00237 0.00107 -0.00003 0.03603 22 R22 -0.00131 -0.00022 0.00000 0.03673 23 R23 0.00059 -0.00458 -0.00003 0.03764 24 R24 -0.00109 0.00167 -0.00002 0.04008 25 R25 -0.00052 0.00082 0.00004 0.04549 26 R26 0.00060 -0.00425 -0.00002 0.04633 27 A1 0.01887 -0.02952 0.00000 0.04754 28 A2 0.07456 -0.11258 0.00003 0.05067 29 A3 0.06642 0.00935 0.00001 0.05922 30 A4 -0.04687 0.04579 0.00000 0.07697 31 A5 -0.01084 0.01738 0.00000 0.08033 32 A6 -0.02275 0.00749 0.00001 0.08411 33 A7 0.04627 -0.03082 -0.00002 0.09987 34 A8 0.05482 -0.02415 -0.00001 0.10584 35 A9 0.04048 -0.06292 0.00000 0.10830 36 A10 -0.01640 0.01432 -0.00001 0.11128 37 A11 -0.03658 0.03251 -0.00001 0.12756 38 A12 -0.00204 -0.00120 0.00001 0.14760 39 A13 0.06183 -0.02792 -0.00002 0.15469 40 A14 -0.00285 -0.02051 -0.00007 0.22865 41 A15 0.08811 -0.06836 0.00001 0.28073 42 A16 -0.01437 0.01865 -0.00001 0.28465 43 A17 -0.04694 0.03039 -0.00005 0.29089 44 A18 0.00413 -0.00401 0.00002 0.30854 45 A19 0.01211 -0.00546 0.00000 0.31921 46 A20 -0.04432 0.03646 0.00000 0.32020 47 A21 -0.01705 0.01957 0.00002 0.32939 48 A22 -0.00789 0.01462 0.00002 0.34052 49 A23 0.07117 -0.10109 -0.00001 0.34269 50 A24 0.07759 -0.00819 -0.00005 0.34826 51 A25 0.04475 -0.06341 -0.00001 0.35208 52 A26 -0.02842 0.00959 0.00002 0.35954 53 A27 0.08809 -0.05457 -0.00001 0.36101 54 A28 -0.01783 0.01670 0.00002 0.36313 55 A29 -0.00461 0.02016 0.00002 0.36707 56 A30 0.02427 -0.03630 -0.00004 0.38071 57 A31 -0.01789 0.01487 -0.00003 0.40316 58 A32 -0.00520 0.02203 0.00007 0.44442 59 A33 0.02463 -0.03572 -0.00001 0.46491 60 A34 -0.00164 -0.01834 0.00005 0.54945 61 A35 0.01454 -0.00633 0.00007 0.63122 62 A36 -0.01774 0.02260 -0.00001 1.16855 63 A37 0.00325 0.00480 -0.00001 1.17779 64 A38 0.00780 -0.01286 0.000001000.00000 65 A39 -0.00483 0.00832 0.000001000.00000 66 A40 -0.11619 0.09870 0.000001000.00000 67 A41 -0.01561 0.00980 0.000001000.00000 68 A42 0.00429 -0.00998 0.000001000.00000 69 A43 0.00098 0.00477 0.000001000.00000 70 A44 0.00457 -0.00900 0.000001000.00000 71 A45 0.00391 0.00504 0.000001000.00000 72 A46 0.00309 -0.00192 0.000001000.00000 73 A47 -0.00347 0.00299 0.000001000.00000 74 A48 0.00470 -0.01001 0.000001000.00000 75 A49 -0.00126 0.00710 0.000001000.00000 76 A50 0.00600 -0.01088 0.000001000.00000 77 A51 -0.00407 0.00265 0.000001000.00000 78 A52 -0.00197 0.00828 0.000001000.00000 79 A53 0.00809 -0.01064 0.000001000.00000 80 D1 0.02246 -0.00389 0.000001000.00000 81 D2 0.01602 -0.00590 0.000001000.00000 82 D3 0.00059 0.01222 0.000001000.00000 83 D4 0.04010 -0.00355 0.000001000.00000 84 D5 0.03366 -0.00556 0.000001000.00000 85 D6 0.01824 0.01256 0.000001000.00000 86 D7 0.04382 0.00968 0.000001000.00000 87 D8 0.03738 0.00767 0.000001000.00000 88 D9 0.02195 0.02579 0.000001000.00000 89 D10 -0.01016 0.00431 0.000001000.00000 90 D11 -0.09336 0.12548 0.000001000.00000 91 D12 0.07903 -0.00101 0.000001000.00000 92 D13 0.08178 -0.14718 0.000001000.00000 93 D14 -0.00142 -0.02601 0.000001000.00000 94 D15 0.06057 -0.10710 0.000001000.00000 95 D16 0.17097 -0.15250 0.000001000.00000 96 D17 -0.08832 -0.00135 0.000001000.00000 97 D18 -0.17152 0.11982 0.000001000.00000 98 D19 -0.10953 0.03873 0.000001000.00000 99 D20 0.00087 -0.00668 0.000001000.00000 100 D21 -0.04824 0.00200 0.000001000.00000 101 D22 -0.04296 -0.00350 0.000001000.00000 102 D23 -0.00439 -0.02102 0.000001000.00000 103 D24 0.00089 -0.02652 0.000001000.00000 104 D25 -0.17142 0.12772 0.000001000.00000 105 D26 -0.16614 0.12222 0.000001000.00000 106 D27 -0.07540 0.03428 0.000001000.00000 107 D28 -0.09003 0.03408 0.000001000.00000 108 D29 0.01392 -0.00972 0.000001000.00000 109 D30 -0.00071 -0.00992 0.000001000.00000 110 D31 -0.14293 0.11970 0.000001000.00000 111 D32 -0.15756 0.11950 0.000001000.00000 112 D33 0.03322 -0.04736 0.000001000.00000 113 D34 0.03425 -0.03524 0.000001000.00000 114 D35 0.02769 -0.02992 0.000001000.00000 115 D36 0.10459 -0.11495 0.000001000.00000 116 D37 0.10562 -0.10283 0.000001000.00000 117 D38 0.09906 -0.09750 0.000001000.00000 118 D39 -0.04946 0.01293 0.000001000.00000 119 D40 -0.04843 0.02505 0.000001000.00000 120 D41 -0.05499 0.03037 0.000001000.00000 121 D42 0.00259 -0.00033 0.000001000.00000 122 D43 -0.01509 -0.00106 0.000001000.00000 123 D44 -0.02441 -0.01126 0.000001000.00000 124 D45 0.00183 0.00768 0.000001000.00000 125 D46 -0.01585 0.00695 0.000001000.00000 126 D47 -0.02517 -0.00325 0.000001000.00000 127 D48 0.02349 -0.01379 0.000001000.00000 128 D49 0.00581 -0.01451 0.000001000.00000 129 D50 -0.00351 -0.02472 0.000001000.00000 130 D51 0.01763 -0.03344 0.000001000.00000 131 D52 0.03030 -0.02908 0.000001000.00000 132 D53 -0.01364 0.00333 0.000001000.00000 133 D54 -0.00097 0.00769 0.000001000.00000 134 D55 0.14825 -0.12399 0.000001000.00000 135 D56 0.16093 -0.11963 0.000001000.00000 136 D57 -0.05978 0.03453 0.000001000.00000 137 D58 -0.04923 0.02674 0.000001000.00000 138 D59 -0.05736 0.04931 0.000001000.00000 139 D60 -0.17604 0.10244 0.000001000.00000 140 D61 -0.16549 0.09465 0.000001000.00000 141 D62 -0.17362 0.11723 0.000001000.00000 142 D63 -0.01636 -0.02500 0.000001000.00000 143 D64 -0.00581 -0.03279 0.000001000.00000 144 D65 -0.01394 -0.01022 0.000001000.00000 145 D66 0.01438 -0.01108 0.000001000.00000 146 D67 -0.04794 0.04627 0.000001000.00000 147 D68 -0.10359 0.01236 0.000001000.00000 148 D69 -0.00071 0.04392 0.000001000.00000 149 D70 0.00292 0.03231 0.000001000.00000 150 D71 0.04116 0.03926 0.000001000.00000 151 D72 0.04478 0.02765 0.000001000.00000 152 D73 0.16587 -0.08302 0.000001000.00000 153 D74 0.16949 -0.09463 0.000001000.00000 154 D75 0.12341 0.01811 0.000001000.00000 155 D76 0.12703 0.00650 0.000001000.00000 156 D77 0.01219 0.00033 0.000001000.00000 157 D78 0.00254 -0.00980 0.000001000.00000 158 D79 0.02387 0.00618 0.000001000.00000 159 D80 0.01422 -0.00394 0.000001000.00000 160 D81 -0.06792 0.07011 0.000001000.00000 161 D82 -0.06067 0.04791 0.000001000.00000 162 D83 -0.05211 0.03975 0.000001000.00000 163 D84 0.04734 -0.00156 0.000001000.00000 164 D85 0.04587 -0.01419 0.000001000.00000 165 D86 0.05444 -0.01884 0.000001000.00000 166 D87 0.05546 0.01608 0.000001000.00000 167 D88 0.05399 0.00345 0.000001000.00000 168 D89 0.06256 -0.00120 0.000001000.00000 169 D90 0.04978 0.01300 0.000001000.00000 170 D91 0.04831 0.00037 0.000001000.00000 171 D92 0.05688 -0.00428 0.000001000.00000 172 D93 -0.00560 -0.04556 0.000001000.00000 173 D94 -0.00271 -0.05475 0.000001000.00000 174 D95 0.00614 0.04139 0.000001000.00000 175 D96 0.00193 0.04573 0.000001000.00000 RFO step: Lambda0=5.923586906D-08 Lambda=-3.41986705D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053349 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08481 0.00000 0.00000 0.00155 0.00155 4.08636 R2 2.66173 0.00004 0.00000 -0.00007 -0.00007 2.66166 R3 2.06537 0.00000 0.00000 -0.00003 -0.00003 2.06534 R4 2.81429 0.00001 0.00000 -0.00004 -0.00004 2.81425 R5 2.63256 0.00005 0.00000 -0.00006 -0.00006 2.63250 R6 2.08316 0.00001 0.00000 0.00001 0.00001 2.08317 R7 2.81678 -0.00002 0.00000 -0.00009 -0.00009 2.81669 R8 4.08662 -0.00001 0.00000 -0.00021 -0.00021 4.08641 R9 2.63234 0.00012 0.00000 0.00017 0.00017 2.63251 R10 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R11 2.81679 -0.00004 0.00000 -0.00011 -0.00011 2.81669 R12 2.06534 0.00000 0.00000 0.00000 0.00000 2.06533 R13 5.14284 -0.00004 0.00000 -0.00038 -0.00038 5.14246 R14 2.81410 0.00002 0.00000 0.00013 0.00013 2.81423 R15 2.64022 0.00003 0.00000 0.00019 0.00019 2.64041 R16 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R17 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R18 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R19 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R20 2.87807 -0.00001 0.00000 -0.00009 -0.00009 2.87797 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R23 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R24 2.66268 -0.00002 0.00000 -0.00014 -0.00014 2.66255 R25 2.66249 0.00001 0.00000 0.00005 0.00005 2.66254 R26 2.30655 -0.00001 0.00000 -0.00002 -0.00002 2.30654 A1 1.87777 0.00000 0.00000 -0.00017 -0.00017 1.87760 A2 1.54705 0.00000 0.00000 -0.00029 -0.00029 1.54676 A3 1.74588 0.00001 0.00000 -0.00017 -0.00017 1.74571 A4 2.20156 -0.00001 0.00000 0.00013 0.00013 2.20169 A5 1.86743 -0.00001 0.00000 0.00003 0.00003 1.86746 A6 2.10312 0.00001 0.00000 0.00017 0.00017 2.10328 A7 1.68809 0.00004 0.00000 0.00053 0.00053 1.68862 A8 1.71123 0.00000 0.00000 -0.00012 -0.00012 1.71111 A9 1.65572 -0.00002 0.00000 -0.00048 -0.00048 1.65524 A10 2.09382 -0.00001 0.00000 0.00009 0.00009 2.09391 A11 2.09304 0.00000 0.00000 -0.00003 -0.00003 2.09301 A12 2.02911 0.00000 0.00000 -0.00004 -0.00004 2.02907 A13 1.68797 0.00003 0.00000 0.00066 0.00066 1.68863 A14 1.71134 0.00000 0.00000 -0.00028 -0.00028 1.71106 A15 1.65520 0.00000 0.00000 0.00001 0.00001 1.65521 A16 2.09367 0.00001 0.00000 0.00027 0.00027 2.09393 A17 2.09330 -0.00002 0.00000 -0.00029 -0.00029 2.09301 A18 2.02921 0.00000 0.00000 -0.00013 -0.00013 2.02908 A19 1.87745 0.00000 0.00000 0.00008 0.00008 1.87754 A20 2.20153 0.00000 0.00000 0.00020 0.00020 2.20173 A21 1.73368 -0.00001 0.00000 -0.00050 -0.00050 1.73319 A22 1.86754 -0.00001 0.00000 -0.00006 -0.00006 1.86748 A23 1.54704 -0.00001 0.00000 -0.00036 -0.00036 1.54668 A24 1.74556 0.00001 0.00000 0.00018 0.00018 1.74574 A25 0.91674 0.00000 0.00000 0.00016 0.00016 0.91689 A26 2.10336 0.00001 0.00000 -0.00007 -0.00007 2.10329 A27 2.54894 0.00002 0.00000 0.00054 0.00054 2.54948 A28 2.06334 -0.00002 0.00000 -0.00008 -0.00008 2.06326 A29 2.10711 0.00001 0.00000 0.00005 0.00005 2.10716 A30 2.10013 0.00001 0.00000 0.00000 0.00000 2.10013 A31 2.06330 -0.00001 0.00000 -0.00004 -0.00004 2.06326 A32 2.10719 0.00000 0.00000 -0.00003 -0.00003 2.10716 A33 2.10012 0.00001 0.00000 0.00001 0.00001 2.10013 A34 1.87551 0.00000 0.00000 -0.00005 -0.00005 1.87546 A35 1.92115 0.00001 0.00000 0.00016 0.00016 1.92131 A36 1.98190 0.00001 0.00000 0.00012 0.00012 1.98202 A37 1.85782 -0.00001 0.00000 -0.00011 -0.00011 1.85770 A38 1.90376 0.00000 0.00000 0.00003 0.00003 1.90378 A39 1.91902 -0.00001 0.00000 -0.00016 -0.00016 1.91887 A40 1.36903 0.00000 0.00000 0.00006 0.00006 1.36909 A41 1.98204 0.00002 0.00000 -0.00006 -0.00006 1.98198 A42 1.87547 -0.00001 0.00000 -0.00001 -0.00001 1.87546 A43 1.92127 0.00000 0.00000 0.00004 0.00004 1.92131 A44 1.90377 0.00000 0.00000 0.00002 0.00002 1.90379 A45 1.91887 -0.00001 0.00000 0.00002 0.00002 1.91889 A46 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A47 2.35212 0.00000 0.00000 -0.00009 -0.00009 2.35204 A48 1.90268 0.00001 0.00000 0.00005 0.00005 1.90272 A49 2.02835 -0.00001 0.00000 0.00004 0.00004 2.02839 A50 1.90271 0.00000 0.00000 0.00001 0.00001 1.90273 A51 2.35201 0.00000 0.00000 0.00002 0.00002 2.35203 A52 2.02843 0.00000 0.00000 -0.00004 -0.00004 2.02839 A53 1.88437 0.00001 0.00000 -0.00003 -0.00003 1.88433 D1 -1.00476 -0.00001 0.00000 0.00075 0.00075 -1.00401 D2 -3.12782 -0.00001 0.00000 0.00056 0.00056 -3.12726 D3 1.10602 -0.00001 0.00000 0.00072 0.00072 1.10674 D4 3.04989 0.00000 0.00000 0.00076 0.00076 3.05065 D5 0.92683 0.00000 0.00000 0.00057 0.00057 0.92740 D6 -1.12251 0.00000 0.00000 0.00073 0.00073 -1.12179 D7 0.94232 -0.00002 0.00000 0.00066 0.00066 0.94298 D8 -1.18073 -0.00001 0.00000 0.00047 0.00047 -1.18027 D9 3.05311 -0.00001 0.00000 0.00063 0.00063 3.05374 D10 0.00069 -0.00001 0.00000 -0.00070 -0.00070 -0.00001 D11 -1.77184 0.00000 0.00000 -0.00038 -0.00038 -1.77223 D12 1.86315 0.00000 0.00000 -0.00049 -0.00049 1.86266 D13 1.77351 -0.00001 0.00000 -0.00117 -0.00117 1.77235 D14 0.00098 0.00000 0.00000 -0.00085 -0.00085 0.00013 D15 0.87277 -0.00001 0.00000 -0.00113 -0.00113 0.87164 D16 -2.64721 0.00000 0.00000 -0.00096 -0.00096 -2.64817 D17 -1.86221 -0.00002 0.00000 -0.00045 -0.00045 -1.86266 D18 2.64844 -0.00001 0.00000 -0.00013 -0.00013 2.64831 D19 -2.76295 -0.00001 0.00000 -0.00042 -0.00042 -2.76337 D20 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00001 D21 -1.94965 0.00000 0.00000 0.00043 0.00043 -1.94922 D22 1.20217 0.00000 0.00000 0.00034 0.00034 1.20252 D23 0.00549 0.00001 0.00000 0.00018 0.00018 0.00567 D24 -3.12587 0.00000 0.00000 0.00009 0.00009 -3.12578 D25 2.68644 -0.00001 0.00000 0.00084 0.00084 2.68729 D26 -0.44491 -0.00001 0.00000 0.00075 0.00075 -0.44416 D27 1.15020 -0.00001 0.00000 -0.00034 -0.00034 1.14986 D28 -1.82196 -0.00001 0.00000 -0.00020 -0.00020 -1.82216 D29 2.95372 0.00001 0.00000 -0.00012 -0.00012 2.95360 D30 -0.01844 0.00001 0.00000 0.00001 0.00001 -0.01843 D31 -0.58774 -0.00001 0.00000 -0.00008 -0.00008 -0.58782 D32 2.72329 -0.00001 0.00000 0.00005 0.00005 2.72334 D33 -1.19441 -0.00001 0.00000 0.00001 0.00001 -1.19440 D34 2.98170 -0.00001 0.00000 0.00004 0.00004 2.98174 D35 0.96550 -0.00001 0.00000 0.00002 0.00002 0.96553 D36 0.56196 0.00002 0.00000 0.00034 0.00034 0.56230 D37 -1.54512 0.00002 0.00000 0.00036 0.00036 -1.54476 D38 2.72187 0.00002 0.00000 0.00035 0.00035 2.72222 D39 -2.96518 0.00000 0.00000 0.00041 0.00041 -2.96477 D40 1.21093 0.00000 0.00000 0.00043 0.00043 1.21136 D41 -0.80527 0.00000 0.00000 0.00042 0.00042 -0.80485 D42 1.00365 0.00000 0.00000 0.00038 0.00038 1.00403 D43 -3.05110 -0.00001 0.00000 0.00047 0.00047 -3.05063 D44 -0.94333 0.00000 0.00000 0.00034 0.00034 -0.94298 D45 3.12655 0.00001 0.00000 0.00074 0.00074 3.12730 D46 -0.92820 0.00001 0.00000 0.00084 0.00084 -0.92737 D47 1.17957 0.00002 0.00000 0.00071 0.00071 1.18028 D48 -1.10728 0.00001 0.00000 0.00056 0.00056 -1.10671 D49 1.12115 0.00001 0.00000 0.00066 0.00066 1.12181 D50 -3.05426 0.00001 0.00000 0.00053 0.00053 -3.05373 D51 -1.15013 0.00002 0.00000 0.00027 0.00027 -1.14986 D52 1.82226 0.00000 0.00000 -0.00012 -0.00012 1.82215 D53 -2.95367 0.00000 0.00000 0.00013 0.00013 -2.95354 D54 0.01872 -0.00001 0.00000 -0.00026 -0.00026 0.01846 D55 0.58719 0.00002 0.00000 0.00061 0.00061 0.58780 D56 -2.72361 0.00001 0.00000 0.00022 0.00022 -2.72339 D57 -2.98202 0.00001 0.00000 0.00041 0.00041 -2.98161 D58 -0.96575 0.00000 0.00000 0.00034 0.00034 -0.96541 D59 1.19416 0.00000 0.00000 0.00034 0.00034 1.19450 D60 1.54519 -0.00001 0.00000 -0.00030 -0.00030 1.54489 D61 -2.72172 -0.00003 0.00000 -0.00038 -0.00038 -2.72210 D62 -0.56181 -0.00002 0.00000 -0.00037 -0.00037 -0.56218 D63 -1.21138 0.00000 0.00000 0.00007 0.00007 -1.21131 D64 0.80489 -0.00001 0.00000 0.00000 0.00000 0.80489 D65 2.96481 -0.00001 0.00000 0.00000 0.00000 2.96481 D66 1.24510 0.00001 0.00000 0.00074 0.00074 1.24584 D67 -2.78949 0.00001 0.00000 0.00136 0.00136 -2.78813 D68 -1.21174 0.00001 0.00000 0.00105 0.00105 -1.21069 D69 3.12551 0.00000 0.00000 0.00020 0.00020 3.12571 D70 -0.00590 0.00000 0.00000 0.00022 0.00022 -0.00568 D71 -1.20297 0.00000 0.00000 0.00034 0.00034 -1.20264 D72 1.94880 0.00001 0.00000 0.00036 0.00036 1.94916 D73 0.44395 0.00000 0.00000 0.00001 0.00001 0.44396 D74 -2.68746 0.00001 0.00000 0.00003 0.00003 -2.68743 D75 -0.72714 0.00000 0.00000 -0.00019 -0.00019 -0.72732 D76 2.42464 0.00000 0.00000 -0.00016 -0.00016 2.42447 D77 0.00041 0.00000 0.00000 -0.00043 -0.00043 -0.00002 D78 -2.97269 0.00001 0.00000 -0.00004 -0.00004 -2.97273 D79 2.97327 -0.00001 0.00000 -0.00056 -0.00056 2.97272 D80 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00001 D81 0.72711 0.00001 0.00000 -0.00020 -0.00020 0.72692 D82 2.75453 0.00000 0.00000 -0.00024 -0.00024 2.75429 D83 -1.46892 0.00000 0.00000 -0.00035 -0.00035 -1.46927 D84 -0.00004 0.00001 0.00000 -0.00004 -0.00004 -0.00007 D85 2.09104 0.00000 0.00000 -0.00008 -0.00008 2.09096 D86 -2.16126 0.00000 0.00000 -0.00006 -0.00006 -2.16131 D87 -2.09106 0.00000 0.00000 -0.00007 -0.00007 -2.09113 D88 0.00002 0.00000 0.00000 -0.00011 -0.00011 -0.00010 D89 2.03091 0.00000 0.00000 -0.00009 -0.00009 2.03082 D90 2.16103 0.00002 0.00000 0.00014 0.00014 2.16117 D91 -2.03108 0.00001 0.00000 0.00010 0.00010 -2.03098 D92 -0.00019 0.00001 0.00000 0.00012 0.00012 -0.00007 D93 0.00934 0.00000 0.00000 -0.00010 -0.00010 0.00924 D94 -3.12420 0.00000 0.00000 -0.00008 -0.00008 -3.12428 D95 -0.00919 0.00000 0.00000 -0.00005 -0.00005 -0.00923 D96 3.12431 0.00000 0.00000 0.00003 0.00003 3.12433 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002542 0.001800 NO RMS Displacement 0.000534 0.001200 YES Predicted change in Energy=-1.413774D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288155 6.731153 -2.730485 2 6 0 -0.423599 7.998710 -1.129637 3 6 0 0.010835 5.529611 -0.088758 4 6 0 0.513570 5.449991 -2.190434 5 1 0 1.051670 7.481760 -2.949874 6 1 0 1.483398 5.027805 -1.915329 7 6 0 -1.529807 7.224361 -0.787134 8 6 0 -1.306193 5.953445 -0.251352 9 1 0 0.223898 4.477183 0.160648 10 1 0 -0.558496 8.923770 -1.713828 11 6 0 1.072345 6.517176 0.257049 12 1 0 1.110699 6.592592 1.379983 13 1 0 2.075704 6.134946 -0.070082 14 6 0 0.828591 7.902462 -0.326875 15 1 0 0.749015 8.647496 0.513798 16 1 0 1.709421 8.216753 -0.947528 17 1 0 -2.143497 5.251908 -0.116609 18 1 0 -2.545005 7.533877 -1.078614 19 6 0 -0.581055 4.570003 -2.685632 20 6 0 -0.945839 6.643186 -3.559547 21 8 0 -0.865442 3.391165 -2.546889 22 8 0 -1.444946 5.326860 -3.501735 23 8 0 -1.575944 7.429008 -4.248921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.162409 0.000000 3 C 2.915361 2.714519 0.000000 4 C 1.408490 2.915398 2.162434 0.000000 5 H 1.092931 2.399358 3.616657 2.234813 0.000000 6 H 2.234833 3.616660 2.399294 1.092928 2.697883 7 C 2.706446 1.393061 2.394469 3.048447 3.377532 8 C 3.048422 2.394466 1.393066 2.706481 3.895804 9 H 3.666492 3.805949 1.102364 2.560831 4.403186 10 H 2.560855 1.102366 3.805956 3.666554 2.489947 11 C 3.096142 2.521050 1.490527 2.727872 3.348911 12 H 4.194249 3.260281 2.120573 3.796048 4.420608 13 H 3.260144 3.292839 2.151851 2.721271 3.340024 14 C 2.727889 1.490527 2.521080 3.096240 2.665873 15 H 3.796068 2.120571 3.260243 4.194322 3.667092 16 H 2.721386 2.151855 3.292933 3.260345 2.232094 17 H 3.864382 3.395467 2.172335 3.376387 4.817543 18 H 3.376365 2.172334 3.395469 3.864402 4.054676 19 C 2.329829 3.768547 2.831065 1.489228 3.348722 20 C 1.489236 2.831015 3.768507 2.329819 2.250544 21 O 3.538363 4.840796 3.373903 2.503497 4.535492 22 O 2.360192 3.716017 3.716021 2.360181 3.343835 23 O 2.503500 3.373780 4.840715 3.538353 2.931665 6 7 8 9 10 6 H 0.000000 7 C 3.895778 0.000000 8 C 3.377491 1.397245 0.000000 9 H 2.489821 3.394225 2.165704 0.000000 10 H 4.403235 2.165687 3.394218 4.888552 0.000000 11 C 2.665786 2.891647 2.496739 2.211499 3.512220 12 H 3.666953 3.473874 2.985151 2.597720 4.218089 13 H 2.231933 3.834149 3.391611 2.496118 4.173542 14 C 3.348971 2.496738 2.891656 3.512246 2.211497 15 H 4.420649 2.985090 3.473793 4.218053 2.597735 16 H 3.340227 3.391631 3.834207 4.173634 2.496104 17 H 4.054625 2.171817 1.100631 2.506318 4.306496 18 H 4.817522 1.100631 2.171816 4.306504 2.506295 19 C 2.250536 3.398535 2.892310 2.959371 4.460963 20 C 3.348746 2.892241 3.398493 4.460909 2.959354 21 O 2.931639 4.269837 3.468289 3.113977 5.603385 22 O 3.343848 3.313121 3.313133 4.113398 4.113413 23 O 4.535527 3.468137 4.269731 5.603303 3.113873 11 12 13 14 15 11 C 0.000000 12 H 1.126118 0.000000 13 H 1.122428 1.800935 0.000000 14 C 1.522957 2.169956 2.178381 0.000000 15 H 2.169959 2.259142 2.900677 1.126117 0.000000 16 H 2.178401 2.900634 2.288666 1.122430 1.800941 17 H 3.475941 3.824528 4.310868 3.987851 4.504892 18 H 3.987844 4.504985 4.932048 3.475934 3.824459 19 C 3.896740 4.845835 4.043329 4.319272 5.350829 20 C 4.319184 5.350782 4.643748 3.896735 4.845815 21 O 4.624828 5.438253 4.723690 5.305658 6.293114 22 O 4.677827 5.653722 4.982391 4.677866 5.653723 23 O 5.305528 6.293028 5.698405 4.624758 5.438164 16 17 18 19 20 16 H 0.000000 17 H 4.932109 0.000000 18 H 4.310874 2.508793 0.000000 19 C 4.643928 3.083196 3.901814 0.000000 20 C 4.043410 3.901776 3.083130 2.279228 0.000000 21 O 5.698611 3.316934 4.705191 1.220568 3.406990 22 O 4.982518 3.457263 3.457249 1.408959 1.408958 23 O 4.723702 4.705091 3.316763 3.406990 1.220567 21 22 23 21 O 0.000000 22 O 2.234831 0.000000 23 O 4.439133 2.234832 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 0.277312 -0.704212 -1.026197 2 6 0 -1.303536 -1.357223 0.296871 3 6 0 -1.303447 1.357295 0.296950 4 6 0 0.277391 0.704278 -1.026168 5 1 0 -0.142205 -1.348851 -1.802692 6 1 0 -0.142143 1.349032 -1.802554 7 6 0 -0.846172 -0.698637 1.436039 8 6 0 -0.846136 0.698608 1.436086 9 1 0 -1.153312 2.444306 0.191717 10 1 0 -1.153493 -2.444246 0.191611 11 6 0 -2.401704 0.761561 -0.515823 12 1 0 -3.376282 1.129709 -0.088264 13 1 0 -2.352453 1.144403 -1.569792 14 6 0 -2.401798 -0.761397 -0.515830 15 1 0 -3.376377 -1.129433 -0.088180 16 1 0 -2.352668 -1.144263 -1.569797 17 1 0 -0.349043 1.254342 2.245682 18 1 0 -0.349114 -1.254451 2.245601 19 6 0 1.467065 1.139576 -0.243230 20 6 0 1.466945 -1.139652 -0.243262 21 8 0 1.949654 2.219498 0.057870 22 8 0 2.154905 -0.000081 0.218531 23 8 0 1.949387 -2.219634 0.057856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577982 0.8580750 0.6509423 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6203438145 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515048003422E-01 A.U. after 12 cycles Convg = 0.3737D-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 0.000000053 -0.000006816 -0.000003437 2 6 -0.000012341 -0.000001670 0.000002857 3 6 -0.000019439 0.000007272 -0.000001590 4 6 -0.000003002 0.000005367 0.000003964 5 1 -0.000002837 0.000002225 0.000004564 6 1 0.000000600 0.000000733 -0.000000790 7 6 0.000010557 0.000001280 -0.000002393 8 6 0.000017001 -0.000005793 -0.000003024 9 1 -0.000000853 0.000000234 0.000000734 10 1 0.000001093 -0.000001765 -0.000001528 11 6 0.000006556 -0.000004057 0.000002769 12 1 -0.000000675 0.000000244 -0.000000004 13 1 0.000002093 -0.000003414 0.000000386 14 6 -0.000001398 0.000000949 -0.000005320 15 1 0.000000258 -0.000000027 0.000000295 16 1 -0.000000498 0.000000793 -0.000000850 17 1 0.000000116 0.000000650 0.000000255 18 1 0.000000184 -0.000000402 -0.000000285 19 6 0.000003118 0.000000613 0.000000433 20 6 0.000002130 0.000003567 0.000004035 21 8 -0.000000778 -0.000000806 0.000002146 22 8 -0.000001567 -0.000000386 -0.000001929 23 8 -0.000000372 0.000001209 -0.000001288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019439 RMS 0.000004470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016835 RMS 0.000001950 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 6 7 8 9 10 11 12 13 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04607 0.00079 0.00301 0.00653 0.00772 Eigenvalues --- 0.00999 0.01031 0.01072 0.01337 0.01504 Eigenvalues --- 0.01689 0.02015 0.02222 0.02316 0.02439 Eigenvalues --- 0.02640 0.02806 0.03004 0.03225 0.03404 Eigenvalues --- 0.03611 0.03679 0.03783 0.04011 0.04606 Eigenvalues --- 0.04679 0.04755 0.05096 0.05928 0.07697 Eigenvalues --- 0.08035 0.08412 0.09989 0.10585 0.10830 Eigenvalues --- 0.11138 0.12759 0.14762 0.15473 0.22898 Eigenvalues --- 0.28075 0.28467 0.29105 0.30856 0.31921 Eigenvalues --- 0.32022 0.32943 0.34054 0.34270 0.34836 Eigenvalues --- 0.35211 0.35957 0.36102 0.36317 0.36708 Eigenvalues --- 0.38081 0.40335 0.44462 0.46499 0.54958 Eigenvalues --- 0.63138 1.16855 1.177801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R8 D16 D13 D25 1 0.55085 0.52010 -0.15713 -0.14461 0.13199 D26 D11 D18 D55 D56 1 0.12591 0.12334 0.12100 -0.12081 -0.11904 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.35272 0.55085 0.00000 -0.04607 2 R2 0.05902 -0.10778 0.00000 0.00079 3 R3 0.01034 -0.00475 0.00000 0.00301 4 R4 0.00510 0.01073 0.00000 0.00653 5 R5 0.04826 -0.10596 0.00000 0.00772 6 R6 0.00591 -0.00090 0.00000 0.00999 7 R7 0.01824 -0.01053 0.00000 0.01031 8 R8 -0.46770 0.52010 0.00000 0.01072 9 R9 0.04828 -0.11404 0.00000 0.01337 10 R10 0.00591 -0.00063 0.00000 0.01504 11 R11 0.02321 -0.01160 0.00000 0.01689 12 R12 0.01034 -0.00571 0.00000 0.02015 13 R13 0.06311 0.07008 0.00000 0.02222 14 R14 0.00427 0.01248 0.00000 0.02316 15 R15 -0.03088 0.11087 0.00000 0.02439 16 R16 -0.00223 -0.00012 0.00000 0.02640 17 R17 -0.00223 0.00009 0.00000 0.02806 18 R18 -0.00178 0.00144 0.00000 0.03004 19 R19 0.00567 -0.00045 0.00000 0.03225 20 R20 0.00144 0.00423 0.00000 0.03404 21 R21 -0.00237 0.00111 0.00000 0.03611 22 R22 -0.00131 -0.00021 0.00000 0.03679 23 R23 0.00059 -0.00454 0.00000 0.03783 24 R24 -0.00107 0.00129 0.00000 0.04011 25 R25 -0.00053 0.00105 0.00000 0.04606 26 R26 0.00060 -0.00427 -0.00001 0.04679 27 A1 0.01888 -0.02944 0.00000 0.04755 28 A2 0.07456 -0.11200 0.00000 0.05096 29 A3 0.06641 0.00631 0.00000 0.05928 30 A4 -0.04683 0.04620 0.00000 0.07697 31 A5 -0.01081 0.01755 0.00000 0.08035 32 A6 -0.02270 0.00786 0.00000 0.08412 33 A7 0.04624 -0.02722 0.00000 0.09989 34 A8 0.05482 -0.02534 0.00000 0.10585 35 A9 0.04052 -0.06384 0.00000 0.10830 36 A10 -0.01641 0.01489 0.00001 0.11138 37 A11 -0.03659 0.03184 0.00000 0.12759 38 A12 -0.00200 -0.00175 0.00000 0.14762 39 A13 0.06181 -0.02358 0.00000 0.15473 40 A14 -0.00287 -0.02271 0.00001 0.22898 41 A15 0.08814 -0.07050 0.00000 0.28075 42 A16 -0.01440 0.02002 0.00000 0.28467 43 A17 -0.04698 0.02957 0.00001 0.29105 44 A18 0.00415 -0.00460 0.00000 0.30856 45 A19 0.01208 -0.00586 0.00000 0.31921 46 A20 -0.04429 0.03770 0.00000 0.32022 47 A21 -0.01703 0.02051 0.00000 0.32943 48 A22 -0.00791 0.01431 0.00000 0.34054 49 A23 0.07118 -0.09849 0.00000 0.34270 50 A24 0.07758 -0.01430 0.00000 0.34836 51 A25 0.04471 -0.06193 0.00000 0.35211 52 A26 -0.02839 0.01027 0.00000 0.35957 53 A27 0.08809 -0.05860 0.00000 0.36102 54 A28 -0.01782 0.01580 0.00000 0.36317 55 A29 -0.00460 0.02068 0.00000 0.36708 56 A30 0.02427 -0.03610 0.00001 0.38081 57 A31 -0.01791 0.01491 0.00001 0.40335 58 A32 -0.00519 0.02188 -0.00001 0.44462 59 A33 0.02464 -0.03599 0.00000 0.46499 60 A34 -0.00165 -0.01790 -0.00001 0.54958 61 A35 0.01454 -0.00613 -0.00001 0.63138 62 A36 -0.01773 0.02217 0.00000 1.16855 63 A37 0.00328 0.00438 0.00000 1.17780 64 A38 0.00780 -0.01252 0.000001000.00000 65 A39 -0.00485 0.00819 0.000001000.00000 66 A40 -0.11622 0.10045 0.000001000.00000 67 A41 -0.01563 0.00987 0.000001000.00000 68 A42 0.00430 -0.01037 0.000001000.00000 69 A43 0.00098 0.00480 0.000001000.00000 70 A44 0.00457 -0.00912 0.000001000.00000 71 A45 0.00392 0.00535 0.000001000.00000 72 A46 0.00309 -0.00185 0.000001000.00000 73 A47 -0.00347 0.00253 0.000001000.00000 74 A48 0.00471 -0.00963 0.000001000.00000 75 A49 -0.00127 0.00718 0.000001000.00000 76 A50 0.00599 -0.01082 0.000001000.00000 77 A51 -0.00406 0.00253 0.000001000.00000 78 A52 -0.00197 0.00833 0.000001000.00000 79 A53 0.00809 -0.01095 0.000001000.00000 80 D1 0.02243 -0.00439 0.000001000.00000 81 D2 0.01598 -0.00756 0.000001000.00000 82 D3 0.00055 0.01146 0.000001000.00000 83 D4 0.04006 -0.00479 0.000001000.00000 84 D5 0.03361 -0.00797 0.000001000.00000 85 D6 0.01819 0.01105 0.000001000.00000 86 D7 0.04379 0.00815 0.000001000.00000 87 D8 0.03734 0.00497 0.000001000.00000 88 D9 0.02191 0.02399 0.000001000.00000 89 D10 -0.01014 0.00586 0.000001000.00000 90 D11 -0.09335 0.12334 0.000001000.00000 91 D12 0.07903 -0.00665 0.000001000.00000 92 D13 0.08185 -0.14461 0.000001000.00000 93 D14 -0.00136 -0.02714 0.000001000.00000 94 D15 0.06066 -0.10608 0.000001000.00000 95 D16 0.17102 -0.15713 0.000001000.00000 96 D17 -0.08829 0.00352 0.000001000.00000 97 D18 -0.17150 0.12100 0.000001000.00000 98 D19 -0.10948 0.04206 0.000001000.00000 99 D20 0.00088 -0.00899 0.000001000.00000 100 D21 -0.04825 0.00520 0.000001000.00000 101 D22 -0.04297 -0.00088 0.000001000.00000 102 D23 -0.00440 -0.01890 0.000001000.00000 103 D24 0.00088 -0.02498 0.000001000.00000 104 D25 -0.17145 0.13199 0.000001000.00000 105 D26 -0.16617 0.12591 0.000001000.00000 106 D27 -0.07538 0.03310 0.000001000.00000 107 D28 -0.09001 0.03419 0.000001000.00000 108 D29 0.01393 -0.00992 0.000001000.00000 109 D30 -0.00071 -0.00883 0.000001000.00000 110 D31 -0.14291 0.11758 0.000001000.00000 111 D32 -0.15754 0.11867 0.000001000.00000 112 D33 0.03321 -0.04747 0.000001000.00000 113 D34 0.03424 -0.03498 0.000001000.00000 114 D35 0.02768 -0.02954 0.000001000.00000 115 D36 0.10456 -0.11154 0.000001000.00000 116 D37 0.10560 -0.09905 0.000001000.00000 117 D38 0.09903 -0.09361 0.000001000.00000 118 D39 -0.04948 0.01472 0.000001000.00000 119 D40 -0.04844 0.02722 0.000001000.00000 120 D41 -0.05501 0.03265 0.000001000.00000 121 D42 0.00256 -0.00330 0.000001000.00000 122 D43 -0.01511 -0.00177 0.000001000.00000 123 D44 -0.02442 -0.01126 0.000001000.00000 124 D45 0.00177 0.00665 0.000001000.00000 125 D46 -0.01590 0.00818 0.000001000.00000 126 D47 -0.02521 -0.00130 0.000001000.00000 127 D48 0.02342 -0.01619 0.000001000.00000 128 D49 0.00575 -0.01466 0.000001000.00000 129 D50 -0.00356 -0.02415 0.000001000.00000 130 D51 0.01760 -0.03023 0.000001000.00000 131 D52 0.03029 -0.02845 0.000001000.00000 132 D53 -0.01365 0.00610 0.000001000.00000 133 D54 -0.00096 0.00788 0.000001000.00000 134 D55 0.14818 -0.12081 0.000001000.00000 135 D56 0.16088 -0.11904 0.000001000.00000 136 D57 -0.05980 0.03689 0.000001000.00000 137 D58 -0.04923 0.02895 0.000001000.00000 138 D59 -0.05738 0.05120 0.000001000.00000 139 D60 -0.17600 0.10114 0.000001000.00000 140 D61 -0.16542 0.09320 0.000001000.00000 141 D62 -0.17358 0.11545 0.000001000.00000 142 D63 -0.01641 -0.02633 0.000001000.00000 143 D64 -0.00583 -0.03428 0.000001000.00000 144 D65 -0.01399 -0.01203 0.000001000.00000 145 D66 0.01430 -0.01149 0.000001000.00000 146 D67 -0.04804 0.04618 0.000001000.00000 147 D68 -0.10366 0.01873 0.000001000.00000 148 D69 -0.00071 0.04596 0.000001000.00000 149 D70 0.00291 0.03410 0.000001000.00000 150 D71 0.04112 0.03832 0.000001000.00000 151 D72 0.04474 0.02647 0.000001000.00000 152 D73 0.16582 -0.08443 0.000001000.00000 153 D74 0.16944 -0.09628 0.000001000.00000 154 D75 0.12342 0.01321 0.000001000.00000 155 D76 0.12704 0.00136 0.000001000.00000 156 D77 0.01221 -0.00075 0.000001000.00000 157 D78 0.00255 -0.00833 0.000001000.00000 158 D79 0.02389 0.00386 0.000001000.00000 159 D80 0.01423 -0.00372 0.000001000.00000 160 D81 -0.06790 0.07030 0.000001000.00000 161 D82 -0.06065 0.04848 0.000001000.00000 162 D83 -0.05209 0.04043 0.000001000.00000 163 D84 0.04737 -0.00274 0.000001000.00000 164 D85 0.04589 -0.01588 0.000001000.00000 165 D86 0.05446 -0.02034 0.000001000.00000 166 D87 0.05548 0.01437 0.000001000.00000 167 D88 0.05401 0.00123 0.000001000.00000 168 D89 0.06258 -0.00323 0.000001000.00000 169 D90 0.04979 0.01167 0.000001000.00000 170 D91 0.04831 -0.00148 0.000001000.00000 171 D92 0.05688 -0.00593 0.000001000.00000 172 D93 -0.00560 -0.04602 0.000001000.00000 173 D94 -0.00271 -0.05540 0.000001000.00000 174 D95 0.00614 0.04041 0.000001000.00000 175 D96 0.00193 0.04521 0.000001000.00000 RFO step: Lambda0=8.848251645D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08636 -0.00001 0.00000 -0.00011 -0.00011 4.08625 R2 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R3 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R4 2.81425 0.00000 0.00000 -0.00002 -0.00002 2.81423 R5 2.63250 -0.00001 0.00000 -0.00002 -0.00002 2.63248 R6 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R7 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R8 4.08641 0.00000 0.00000 -0.00015 -0.00015 4.08625 R9 2.63251 -0.00002 0.00000 -0.00004 -0.00004 2.63247 R10 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R11 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R12 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R13 5.14246 0.00000 0.00000 -0.00013 -0.00013 5.14233 R14 2.81423 0.00000 0.00000 0.00000 0.00000 2.81424 R15 2.64041 0.00000 0.00000 -0.00001 -0.00001 2.64040 R16 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R17 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R18 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R19 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R20 2.87797 0.00000 0.00000 0.00002 0.00002 2.87799 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.66255 0.00000 0.00000 0.00001 0.00001 2.66255 R25 2.66254 0.00000 0.00000 0.00001 0.00001 2.66255 R26 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 1.87760 0.00000 0.00000 -0.00001 -0.00001 1.87759 A2 1.54676 0.00000 0.00000 -0.00003 -0.00003 1.54673 A3 1.74571 0.00000 0.00000 -0.00007 -0.00007 1.74564 A4 2.20169 0.00000 0.00000 0.00002 0.00002 2.20170 A5 1.86746 0.00000 0.00000 0.00002 0.00002 1.86748 A6 2.10328 0.00000 0.00000 0.00002 0.00002 2.10330 A7 1.68862 0.00000 0.00000 0.00001 0.00001 1.68863 A8 1.71111 0.00000 0.00000 -0.00002 -0.00002 1.71109 A9 1.65524 0.00000 0.00000 -0.00005 -0.00005 1.65519 A10 2.09391 0.00000 0.00000 0.00002 0.00002 2.09393 A11 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A12 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A13 1.68863 0.00000 0.00000 -0.00005 -0.00005 1.68858 A14 1.71106 0.00000 0.00000 0.00005 0.00005 1.71111 A15 1.65521 0.00000 0.00000 -0.00001 -0.00001 1.65520 A16 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A17 2.09301 0.00000 0.00000 0.00004 0.00004 2.09305 A18 2.02908 0.00000 0.00000 -0.00003 -0.00003 2.02906 A19 1.87754 0.00000 0.00000 0.00003 0.00003 1.87757 A20 2.20173 0.00000 0.00000 -0.00001 -0.00001 2.20171 A21 1.73319 0.00000 0.00000 -0.00005 -0.00005 1.73314 A22 1.86748 0.00000 0.00000 -0.00001 -0.00001 1.86747 A23 1.54668 0.00000 0.00000 0.00005 0.00005 1.54673 A24 1.74574 0.00000 0.00000 0.00000 0.00000 1.74573 A25 0.91689 0.00000 0.00000 0.00008 0.00008 0.91698 A26 2.10329 0.00000 0.00000 -0.00001 -0.00001 2.10327 A27 2.54948 0.00000 0.00000 0.00006 0.00006 2.54954 A28 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A29 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A30 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10012 A31 2.06326 0.00000 0.00000 0.00001 0.00001 2.06327 A32 2.10716 0.00000 0.00000 0.00001 0.00001 2.10716 A33 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10012 A34 1.87546 0.00000 0.00000 0.00001 0.00001 1.87547 A35 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92129 A36 1.98202 0.00000 0.00000 -0.00003 -0.00003 1.98199 A37 1.85770 0.00000 0.00000 0.00000 0.00000 1.85771 A38 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90377 A39 1.91887 0.00000 0.00000 0.00005 0.00005 1.91891 A40 1.36909 0.00000 0.00000 -0.00001 -0.00001 1.36908 A41 1.98198 0.00000 0.00000 0.00002 0.00002 1.98200 A42 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A43 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A44 1.90379 0.00000 0.00000 -0.00002 -0.00002 1.90377 A45 1.91889 0.00000 0.00000 0.00001 0.00001 1.91890 A46 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A47 2.35204 0.00000 0.00000 0.00000 0.00000 2.35203 A48 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A49 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A50 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90272 A51 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A52 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A53 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 -1.00401 0.00000 0.00000 0.00013 0.00013 -1.00389 D2 -3.12726 0.00000 0.00000 0.00011 0.00011 -3.12716 D3 1.10674 0.00000 0.00000 0.00012 0.00012 1.10686 D4 3.05065 0.00000 0.00000 0.00012 0.00012 3.05077 D5 0.92740 0.00000 0.00000 0.00011 0.00011 0.92750 D6 -1.12179 0.00000 0.00000 0.00012 0.00012 -1.12167 D7 0.94298 0.00000 0.00000 0.00012 0.00012 0.94310 D8 -1.18027 0.00000 0.00000 0.00010 0.00010 -1.18017 D9 3.05374 0.00000 0.00000 0.00011 0.00011 3.05385 D10 -0.00001 0.00000 0.00000 -0.00014 -0.00014 -0.00015 D11 -1.77223 0.00000 0.00000 -0.00022 -0.00022 -1.77245 D12 1.86266 0.00000 0.00000 -0.00013 -0.00013 1.86252 D13 1.77235 0.00000 0.00000 -0.00018 -0.00018 1.77217 D14 0.00013 0.00000 0.00000 -0.00027 -0.00027 -0.00014 D15 0.87164 0.00000 0.00000 -0.00020 -0.00020 0.87144 D16 -2.64817 0.00000 0.00000 -0.00018 -0.00018 -2.64835 D17 -1.86266 0.00000 0.00000 -0.00007 -0.00007 -1.86273 D18 2.64831 0.00000 0.00000 -0.00015 -0.00015 2.64816 D19 -2.76337 0.00000 0.00000 -0.00008 -0.00008 -2.76345 D20 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00006 D21 -1.94922 0.00000 0.00000 0.00006 0.00006 -1.94916 D22 1.20252 0.00000 0.00000 0.00008 0.00008 1.20260 D23 0.00567 0.00000 0.00000 0.00003 0.00003 0.00570 D24 -3.12578 0.00000 0.00000 0.00005 0.00005 -3.12573 D25 2.68729 0.00000 0.00000 0.00014 0.00014 2.68743 D26 -0.44416 0.00000 0.00000 0.00016 0.00016 -0.44401 D27 1.14986 0.00000 0.00000 -0.00002 -0.00002 1.14985 D28 -1.82216 0.00000 0.00000 -0.00001 -0.00001 -1.82218 D29 2.95360 0.00000 0.00000 -0.00003 -0.00003 2.95357 D30 -0.01843 0.00000 0.00000 -0.00002 -0.00002 -0.01845 D31 -0.58782 0.00000 0.00000 0.00004 0.00004 -0.58778 D32 2.72334 0.00000 0.00000 0.00004 0.00004 2.72338 D33 -1.19440 0.00000 0.00000 0.00001 0.00001 -1.19438 D34 2.98174 0.00000 0.00000 0.00003 0.00003 2.98176 D35 0.96553 0.00000 0.00000 0.00003 0.00003 0.96556 D36 0.56230 0.00000 0.00000 -0.00001 -0.00001 0.56229 D37 -1.54476 0.00000 0.00000 0.00001 0.00001 -1.54475 D38 2.72222 0.00000 0.00000 0.00001 0.00001 2.72223 D39 -2.96477 0.00000 0.00000 0.00006 0.00006 -2.96471 D40 1.21136 0.00000 0.00000 0.00008 0.00008 1.21144 D41 -0.80485 0.00000 0.00000 0.00008 0.00008 -0.80477 D42 1.00403 0.00000 0.00000 0.00012 0.00012 1.00415 D43 -3.05063 0.00000 0.00000 0.00013 0.00013 -3.05050 D44 -0.94298 0.00000 0.00000 0.00013 0.00013 -0.94285 D45 3.12730 0.00000 0.00000 0.00011 0.00011 3.12740 D46 -0.92737 0.00000 0.00000 0.00012 0.00012 -0.92725 D47 1.18028 0.00000 0.00000 0.00012 0.00012 1.18040 D48 -1.10671 0.00000 0.00000 0.00009 0.00009 -1.10663 D49 1.12181 0.00000 0.00000 0.00010 0.00010 1.12191 D50 -3.05373 0.00000 0.00000 0.00009 0.00009 -3.05363 D51 -1.14986 0.00000 0.00000 -0.00002 -0.00002 -1.14987 D52 1.82215 0.00000 0.00000 0.00002 0.00002 1.82216 D53 -2.95354 0.00000 0.00000 -0.00004 -0.00004 -2.95358 D54 0.01846 0.00000 0.00000 0.00000 0.00000 0.01846 D55 0.58780 0.00000 0.00000 -0.00005 -0.00005 0.58775 D56 -2.72339 0.00000 0.00000 -0.00001 -0.00001 -2.72340 D57 -2.98161 0.00000 0.00000 0.00000 0.00000 -2.98162 D58 -0.96541 0.00000 0.00000 0.00000 0.00000 -0.96542 D59 1.19450 0.00000 0.00000 0.00002 0.00002 1.19453 D60 1.54489 0.00000 0.00000 0.00005 0.00005 1.54494 D61 -2.72210 0.00000 0.00000 0.00005 0.00005 -2.72204 D62 -0.56218 0.00000 0.00000 0.00008 0.00008 -0.56210 D63 -1.21131 0.00000 0.00000 0.00004 0.00004 -1.21127 D64 0.80489 0.00000 0.00000 0.00004 0.00004 0.80493 D65 2.96481 0.00000 0.00000 0.00007 0.00007 2.96487 D66 1.24584 0.00000 0.00000 0.00007 0.00007 1.24591 D67 -2.78813 0.00000 0.00000 0.00006 0.00006 -2.78807 D68 -1.21069 0.00000 0.00000 0.00011 0.00011 -1.21058 D69 3.12571 0.00000 0.00000 0.00014 0.00014 3.12584 D70 -0.00568 0.00000 0.00000 0.00008 0.00008 -0.00561 D71 -1.20264 0.00000 0.00000 0.00016 0.00016 -1.20247 D72 1.94916 0.00000 0.00000 0.00010 0.00010 1.94927 D73 0.44396 0.00000 0.00000 0.00022 0.00022 0.44418 D74 -2.68743 0.00000 0.00000 0.00016 0.00016 -2.68727 D75 -0.72732 0.00000 0.00000 0.00009 0.00009 -0.72723 D76 2.42447 0.00000 0.00000 0.00003 0.00003 2.42450 D77 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D78 -2.97273 0.00000 0.00000 -0.00003 -0.00003 -2.97276 D79 2.97272 0.00000 0.00000 0.00000 0.00000 2.97271 D80 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D81 0.72692 0.00000 0.00000 -0.00001 -0.00001 0.72691 D82 2.75429 0.00000 0.00000 0.00000 0.00000 2.75428 D83 -1.46927 0.00000 0.00000 0.00001 0.00001 -1.46926 D84 -0.00007 0.00000 0.00000 -0.00005 -0.00005 -0.00013 D85 2.09096 0.00000 0.00000 -0.00006 -0.00006 2.09090 D86 -2.16131 0.00000 0.00000 -0.00006 -0.00006 -2.16138 D87 -2.09113 0.00000 0.00000 -0.00003 -0.00003 -2.09116 D88 -0.00010 0.00000 0.00000 -0.00004 -0.00004 -0.00014 D89 2.03082 0.00000 0.00000 -0.00004 -0.00004 2.03077 D90 2.16117 0.00000 0.00000 -0.00006 -0.00006 2.16111 D91 -2.03098 0.00000 0.00000 -0.00006 -0.00006 -2.03105 D92 -0.00007 0.00000 0.00000 -0.00007 -0.00007 -0.00014 D93 0.00924 0.00000 0.00000 -0.00006 -0.00006 0.00918 D94 -3.12428 0.00000 0.00000 -0.00011 -0.00011 -3.12439 D95 -0.00923 0.00000 0.00000 0.00002 0.00002 -0.00921 D96 3.12433 0.00000 0.00000 0.00001 0.00001 3.12434 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000528 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-3.077759D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1624 2.8022 1.5358 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4085 1.3487 1.5487 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0929 1.0905 1.1213 -DE/DX = 0.0 ! ! R4 R(1,20) 1.4892 1.4976 1.5111 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3931 1.3428 1.5026 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1024 1.1003 1.1182 -DE/DX = 0.0 ! ! R7 R(2,14) 1.4905 1.4833 1.5369 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1624 3.2941 1.5358 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3931 1.3428 1.5027 -DE/DX = 0.0 ! ! R10 R(3,9) 1.1024 1.1003 1.1181 -DE/DX = 0.0 ! ! R11 R(3,11) 1.4905 1.4833 1.5369 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0929 1.0905 1.1213 -DE/DX = 0.0 ! ! R13 R(4,13) 2.7213 2.3716 2.694 -DE/DX = 0.0 ! ! R14 R(4,19) 1.4892 1.4976 1.5112 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3972 1.4495 1.3438 -DE/DX = 0.0 ! ! R16 R(7,18) 1.1006 1.0997 1.0936 -DE/DX = 0.0 ! ! R17 R(8,17) 1.1006 1.0997 1.0936 -DE/DX = 0.0 ! ! R18 R(11,12) 1.1261 1.1234 1.1193 -DE/DX = 0.0 ! ! R19 R(11,13) 1.1224 1.1261 1.1193 -DE/DX = 0.0 ! ! R20 R(11,14) 1.523 1.5205 1.5263 -DE/DX = 0.0 ! ! R21 R(14,15) 1.1261 1.1261 1.1193 -DE/DX = 0.0 ! ! R22 R(14,16) 1.1224 1.1234 1.1193 -DE/DX = 0.0 ! ! R23 R(19,21) 1.2206 1.2166 1.2198 -DE/DX = 0.0 ! ! R24 R(19,22) 1.409 1.4093 1.398 -DE/DX = 0.0 ! ! R25 R(20,22) 1.409 1.4093 1.3981 -DE/DX = 0.0 ! ! R26 R(20,23) 1.2206 1.2166 1.2198 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.5785 100.6642 109.6037 -DE/DX = 0.0 ! ! A2 A(2,1,5) 88.623 81.1878 109.5747 -DE/DX = 0.0 ! ! A3 A(2,1,20) 100.0217 89.1322 113.3952 -DE/DX = 0.0 ! ! A4 A(4,1,5) 126.1473 130.3618 111.3139 -DE/DX = 0.0 ! ! A5 A(4,1,20) 106.9978 107.9736 104.1059 -DE/DX = 0.0 ! ! A6 A(5,1,20) 120.5093 121.6647 108.7693 -DE/DX = 0.0 ! ! A7 A(1,2,7) 96.7509 90.8434 108.6552 -DE/DX = 0.0 ! ! A8 A(1,2,10) 98.0394 89.6829 110.3706 -DE/DX = 0.0 ! ! A9 A(1,2,14) 94.8382 91.1598 106.5736 -DE/DX = 0.0 ! ! A10 A(7,2,10) 119.972 121.6579 112.2643 -DE/DX = 0.0 ! ! A11 A(7,2,14) 119.9206 122.5207 107.3955 -DE/DX = 0.0 ! ! A12 A(10,2,14) 116.2574 115.7918 111.3571 -DE/DX = 0.0 ! ! A13 A(4,3,8) 96.7514 84.0627 108.6573 -DE/DX = 0.0 ! ! A14 A(4,3,9) 98.0365 117.027 110.3689 -DE/DX = 0.0 ! ! A15 A(4,3,11) 94.8364 68.4256 106.5792 -DE/DX = 0.0 ! ! A16 A(8,3,9) 119.9735 121.6582 112.2656 -DE/DX = 0.0 ! ! A17 A(8,3,11) 119.9204 122.5192 107.3875 -DE/DX = 0.0 ! ! A18 A(9,3,11) 116.2578 115.7916 111.358 -DE/DX = 0.0 ! ! A19 A(1,4,3) 107.575 106.1027 109.608 -DE/DX = 0.0 ! ! A20 A(1,4,6) 126.1496 130.3617 111.3161 -DE/DX = 0.0 ! ! A21 A(1,4,13) 99.3042 107.5284 98.1033 -DE/DX = 0.0 ! ! A22 A(1,4,19) 106.9989 107.9736 104.1047 -DE/DX = 0.0 ! ! A23 A(3,4,6) 88.618 80.4385 109.5736 -DE/DX = 0.0 ! ! A24 A(3,4,19) 100.0234 84.1629 113.3898 -DE/DX = 0.0 ! ! A25 A(6,4,13) 52.5341 48.067 65.4205 -DE/DX = 0.0 ! ! A26 A(6,4,19) 120.5095 121.6647 108.7706 -DE/DX = 0.0 ! ! A27 A(13,4,19) 146.0745 119.892 157.4875 -DE/DX = 0.0 ! ! A28 A(2,7,8) 118.2161 120.5173 114.2755 -DE/DX = 0.0 ! ! A29 A(2,7,18) 120.7315 121.9876 119.6885 -DE/DX = 0.0 ! ! A30 A(8,7,18) 120.3286 117.4951 126.0352 -DE/DX = 0.0 ! ! A31 A(3,8,7) 118.216 120.5169 114.273 -DE/DX = 0.0 ! ! A32 A(3,8,17) 120.7313 121.988 119.69 -DE/DX = 0.0 ! ! A33 A(7,8,17) 120.3287 117.4951 126.0361 -DE/DX = 0.0 ! ! A34 A(3,11,12) 107.4561 109.3564 108.9243 -DE/DX = 0.0 ! ! A35 A(3,11,13) 110.0828 107.6649 109.4941 -DE/DX = 0.0 ! ! A36 A(3,11,14) 113.5612 114.6237 110.0333 -DE/DX = 0.0 ! ! A37 A(12,11,13) 106.4385 106.6768 107.6451 -DE/DX = 0.0 ! ! A38 A(12,11,14) 109.0787 108.8676 110.2761 -DE/DX = 0.0 ! ! A39 A(13,11,14) 109.9429 109.3564 110.4192 -DE/DX = 0.0 ! ! A40 A(4,13,11) 78.4429 118.6993 66.1065 -DE/DX = 0.0 ! ! A41 A(2,14,11) 113.5591 114.6248 110.0344 -DE/DX = 0.0 ! ! A42 A(2,14,15) 107.456 107.6645 108.9299 -DE/DX = 0.0 ! ! A43 A(2,14,16) 110.083 109.3564 109.4866 -DE/DX = 0.0 ! ! A44 A(11,14,15) 109.079 109.3561 110.2785 -DE/DX = 0.0 ! ! A45 A(11,14,16) 109.9443 108.8674 110.418 -DE/DX = 0.0 ! ! A46 A(15,14,16) 106.439 106.6766 107.6448 -DE/DX = 0.0 ! ! A47 A(4,19,21) 134.7618 134.6922 133.1107 -DE/DX = 0.0 ! ! A48 A(4,19,22) 109.0178 108.279 111.0669 -DE/DX = 0.0 ! ! A49 A(21,19,22) 116.2182 117.0288 115.807 -DE/DX = 0.0 ! ! A50 A(1,20,22) 109.0182 108.2793 111.0662 -DE/DX = 0.0 ! ! A51 A(1,20,23) 134.7614 134.6922 133.1252 -DE/DX = 0.0 ! ! A52 A(22,20,23) 116.2183 117.0285 115.7934 -DE/DX = 0.0 ! ! A53 A(19,22,20) 107.9644 107.4945 109.627 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.5258 -63.3102 -54.4943 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -179.1791 175.0329 -177.9935 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 63.4113 59.2421 60.9542 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 174.7892 167.0713 -176.9165 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) 53.136 45.4144 59.5844 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -64.2736 -70.3764 -61.468 -DE/DX = 0.0 ! ! D7 D(20,1,2,7) 54.029 44.8204 61.353 -DE/DX = 0.0 ! ! D8 D(20,1,2,10) -67.6242 -76.8364 -62.1462 -DE/DX = 0.0 ! ! D9 D(20,1,2,14) 174.9662 167.3728 176.8014 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0006 3.6002 0.0089 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -101.5411 -87.4576 -121.3746 -DE/DX = 0.0 ! ! D12 D(2,1,4,19) 106.7223 92.5899 121.6123 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 101.5481 91.0473 121.3896 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0077 -0.0106 0.006 -DE/DX = 0.0 ! ! D15 D(5,1,4,13) 49.9412 49.3512 66.7122 -DE/DX = 0.0 ! ! D16 D(5,1,4,19) -151.729 -179.963 -117.0071 -DE/DX = 0.0 ! ! D17 D(20,1,4,3) -106.7226 -88.9724 -121.5993 -DE/DX = 0.0 ! ! D18 D(20,1,4,6) 151.737 179.9698 117.0172 -DE/DX = 0.0 ! ! D19 D(20,1,4,13) -158.3294 -130.6685 -176.2766 -DE/DX = 0.0 ! ! D20 D(20,1,4,19) 0.0003 0.0173 0.0041 -DE/DX = 0.0 ! ! D21 D(2,1,20,22) -111.682 -100.9336 -120.0934 -DE/DX = 0.0 ! ! D22 D(2,1,20,23) 68.899 79.0943 61.4267 -DE/DX = 0.0 ! ! D23 D(4,1,20,22) 0.3251 -0.001 -1.0383 -DE/DX = 0.0 ! ! D24 D(4,1,20,23) -179.0939 -179.9731 -179.5182 -DE/DX = 0.0 ! ! D25 D(5,1,20,22) 153.9703 179.9814 117.727 -DE/DX = 0.0 ! ! D26 D(5,1,20,23) -25.4486 0.0093 -60.7529 -DE/DX = 0.0 ! ! D27 D(1,2,7,8) 65.8824 90.2534 57.2634 -DE/DX = 0.0 ! ! D28 D(1,2,7,18) -104.4022 -89.6973 -123.0473 -DE/DX = 0.0 ! ! D29 D(10,2,7,8) 169.2287 -179.5992 179.6215 -DE/DX = 0.0 ! ! D30 D(10,2,7,18) -1.0559 0.4502 -0.6892 -DE/DX = 0.0 ! ! D31 D(14,2,7,8) -33.6797 -1.6603 -57.6512 -DE/DX = 0.0 ! ! D32 D(14,2,7,18) 156.0357 178.3891 122.0382 -DE/DX = 0.0 ! ! D33 D(1,2,14,11) -68.4338 -73.7326 -61.2523 -DE/DX = 0.0 ! ! D34 D(1,2,14,15) 170.8409 164.356 177.7463 -DE/DX = 0.0 ! ! D35 D(1,2,14,16) 55.3207 48.8194 60.2769 -DE/DX = 0.0 ! ! D36 D(7,2,14,11) 32.2172 18.0076 55.0414 -DE/DX = 0.0 ! ! D37 D(7,2,14,15) -88.5081 -103.9037 -65.96 -DE/DX = 0.0 ! ! D38 D(7,2,14,16) 155.9717 140.5597 176.5706 -DE/DX = 0.0 ! ! D39 D(10,2,14,11) -169.8689 -163.9408 178.3277 -DE/DX = 0.0 ! ! D40 D(10,2,14,15) 69.4058 74.1478 57.3263 -DE/DX = 0.0 ! ! D41 D(10,2,14,16) -46.1144 -41.3888 -60.1432 -DE/DX = 0.0 ! ! D42 D(8,3,4,1) 57.5267 55.0471 54.4819 -DE/DX = 0.0 ! ! D43 D(8,3,4,6) -174.7884 -175.5385 176.9089 -DE/DX = 0.0 ! ! D44 D(8,3,4,19) -54.0289 -52.011 -61.3634 -DE/DX = 0.0 ! ! D45 D(9,3,4,1) 179.1809 177.6846 177.983 -DE/DX = 0.0 ! ! D46 D(9,3,4,6) -53.1342 -52.901 -59.5899 -DE/DX = 0.0 ! ! D47 D(9,3,4,19) 67.6253 70.6265 62.1378 -DE/DX = 0.0 ! ! D48 D(11,3,4,1) -63.41 -73.4387 -60.9612 -DE/DX = 0.0 ! ! D49 D(11,3,4,6) 64.2749 55.9757 61.4659 -DE/DX = 0.0 ! ! D50 D(11,3,4,19) -174.9656 179.5031 -176.8064 -DE/DX = 0.0 ! ! D51 D(4,3,8,7) -65.8819 -61.3726 -57.2646 -DE/DX = 0.0 ! ! D52 D(4,3,8,17) 104.4012 118.7032 123.0587 -DE/DX = 0.0 ! ! D53 D(9,3,8,7) -169.2255 -179.5761 -179.6229 -DE/DX = 0.0 ! ! D54 D(9,3,8,17) 1.0577 0.4997 0.7004 -DE/DX = 0.0 ! ! D55 D(11,3,8,7) 33.6783 -1.6865 57.6533 -DE/DX = 0.0 ! ! D56 D(11,3,8,17) -156.0386 178.3893 -122.0234 -DE/DX = 0.0 ! ! D57 D(4,3,11,12) -170.8337 -151.9979 -177.7838 -DE/DX = 0.0 ! ! D58 D(4,3,11,13) -55.3141 -36.4608 -60.313 -DE/DX = 0.0 ! ! D59 D(4,3,11,14) 68.44 85.4505 61.2219 -DE/DX = 0.0 ! ! D60 D(8,3,11,12) 88.5158 140.5842 65.9212 -DE/DX = 0.0 ! ! D61 D(8,3,11,13) -155.9646 -103.8788 -176.608 -DE/DX = 0.0 ! ! D62 D(8,3,11,14) -32.2105 18.0326 -55.0732 -DE/DX = 0.0 ! ! D63 D(9,3,11,12) -69.4027 -41.4109 -57.3619 -DE/DX = 0.0 ! ! D64 D(9,3,11,13) 46.1169 74.1262 60.1089 -DE/DX = 0.0 ! ! D65 D(9,3,11,14) 169.8709 -163.9625 -178.3563 -DE/DX = 0.0 ! ! D66 D(1,4,13,11) 71.3816 58.4721 71.1793 -DE/DX = 0.0 ! ! D67 D(6,4,13,11) -159.7482 -172.5368 -179.0265 -DE/DX = 0.0 ! ! D68 D(19,4,13,11) -69.3673 -65.2263 -99.3634 -DE/DX = 0.0 ! ! D69 D(1,4,19,21) 179.0897 179.9638 179.5036 -DE/DX = 0.0 ! ! D70 D(1,4,19,22) -0.3256 -0.0283 1.0313 -DE/DX = 0.0 ! ! D71 D(3,4,19,21) -68.9059 -74.9693 -61.4397 -DE/DX = 0.0 ! ! D72 D(3,4,19,22) 111.6787 105.0385 120.088 -DE/DX = 0.0 ! ! D73 D(6,4,19,21) 25.4369 0.0064 60.7356 -DE/DX = 0.0 ! ! D74 D(6,4,19,22) -153.9785 -179.9857 -117.7366 -DE/DX = 0.0 ! ! D75 D(13,4,19,21) -41.6726 -56.5523 -10.1522 -DE/DX = 0.0 ! ! D76 D(13,4,19,22) 138.9121 123.4555 171.3755 -DE/DX = 0.0 ! ! D77 D(2,7,8,3) -0.001 -7.3816 0.0037 -DE/DX = 0.0 ! ! D78 D(2,7,8,17) -170.3247 172.546 179.6563 -DE/DX = 0.0 ! ! D79 D(18,7,8,3) 170.3241 172.5712 -179.6626 -DE/DX = 0.0 ! ! D80 D(18,7,8,17) 0.0005 -7.5012 -0.0099 -DE/DX = 0.0 ! ! D81 D(3,11,13,4) 41.6492 61.0554 31.2752 -DE/DX = 0.0 ! ! D82 D(12,11,13,4) 157.8091 178.3472 149.5453 -DE/DX = 0.0 ! ! D83 D(14,11,13,4) -84.1831 -64.0689 -90.0269 -DE/DX = 0.0 ! ! D84 D(3,11,14,2) -0.0043 -24.8994 0.0216 -DE/DX = 0.0 ! ! D85 D(3,11,14,15) 119.8029 96.0859 120.2107 -DE/DX = 0.0 ! ! D86 D(3,11,14,16) -123.8342 -147.7155 -120.9504 -DE/DX = 0.0 ! ! D87 D(12,11,14,2) -119.8128 -147.7149 -120.1584 -DE/DX = 0.0 ! ! D88 D(12,11,14,15) -0.0056 -26.7297 0.0307 -DE/DX = 0.0 ! ! D89 D(12,11,14,16) 116.3573 89.4689 118.8697 -DE/DX = 0.0 ! ! D90 D(13,11,14,2) 123.826 96.0859 121.003 -DE/DX = 0.0 ! ! D91 D(13,11,14,15) -116.3668 -142.9288 -118.8079 -DE/DX = 0.0 ! ! D92 D(13,11,14,16) -0.004 -26.7302 0.0311 -DE/DX = 0.0 ! ! D93 D(4,19,22,20) 0.5292 0.0271 -1.7404 -DE/DX = 0.0 ! ! D94 D(21,19,22,20) -179.008 -179.9666 179.4984 -DE/DX = 0.0 ! ! D95 D(1,20,22,19) -0.529 -0.0168 1.7432 -DE/DX = 0.0 ! ! D96 D(23,20,22,19) 179.0111 179.9609 -179.489 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288155 6.731153 -2.730485 2 6 0 -0.423599 7.998710 -1.129637 3 6 0 0.010835 5.529611 -0.088758 4 6 0 0.513570 5.449991 -2.190434 5 1 0 1.051670 7.481760 -2.949874 6 1 0 1.483398 5.027805 -1.915329 7 6 0 -1.529807 7.224361 -0.787134 8 6 0 -1.306193 5.953445 -0.251352 9 1 0 0.223898 4.477183 0.160648 10 1 0 -0.558496 8.923770 -1.713828 11 6 0 1.072345 6.517176 0.257049 12 1 0 1.110699 6.592592 1.379983 13 1 0 2.075704 6.134946 -0.070082 14 6 0 0.828591 7.902462 -0.326875 15 1 0 0.749015 8.647496 0.513798 16 1 0 1.709421 8.216753 -0.947528 17 1 0 -2.143497 5.251908 -0.116609 18 1 0 -2.545005 7.533877 -1.078614 19 6 0 -0.581055 4.570003 -2.685632 20 6 0 -0.945839 6.643186 -3.559547 21 8 0 -0.865442 3.391165 -2.546889 22 8 0 -1.444946 5.326860 -3.501735 23 8 0 -1.575944 7.429008 -4.248921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.162409 0.000000 3 C 2.915361 2.714519 0.000000 4 C 1.408490 2.915398 2.162434 0.000000 5 H 1.092931 2.399358 3.616657 2.234813 0.000000 6 H 2.234833 3.616660 2.399294 1.092928 2.697883 7 C 2.706446 1.393061 2.394469 3.048447 3.377532 8 C 3.048422 2.394466 1.393066 2.706481 3.895804 9 H 3.666492 3.805949 1.102364 2.560831 4.403186 10 H 2.560855 1.102366 3.805956 3.666554 2.489947 11 C 3.096142 2.521050 1.490527 2.727872 3.348911 12 H 4.194249 3.260281 2.120573 3.796048 4.420608 13 H 3.260144 3.292839 2.151851 2.721271 3.340024 14 C 2.727889 1.490527 2.521080 3.096240 2.665873 15 H 3.796068 2.120571 3.260243 4.194322 3.667092 16 H 2.721386 2.151855 3.292933 3.260345 2.232094 17 H 3.864382 3.395467 2.172335 3.376387 4.817543 18 H 3.376365 2.172334 3.395469 3.864402 4.054676 19 C 2.329829 3.768547 2.831065 1.489228 3.348722 20 C 1.489236 2.831015 3.768507 2.329819 2.250544 21 O 3.538363 4.840796 3.373903 2.503497 4.535492 22 O 2.360192 3.716017 3.716021 2.360181 3.343835 23 O 2.503500 3.373780 4.840715 3.538353 2.931665 6 7 8 9 10 6 H 0.000000 7 C 3.895778 0.000000 8 C 3.377491 1.397245 0.000000 9 H 2.489821 3.394225 2.165704 0.000000 10 H 4.403235 2.165687 3.394218 4.888552 0.000000 11 C 2.665786 2.891647 2.496739 2.211499 3.512220 12 H 3.666953 3.473874 2.985151 2.597720 4.218089 13 H 2.231933 3.834149 3.391611 2.496118 4.173542 14 C 3.348971 2.496738 2.891656 3.512246 2.211497 15 H 4.420649 2.985090 3.473793 4.218053 2.597735 16 H 3.340227 3.391631 3.834207 4.173634 2.496104 17 H 4.054625 2.171817 1.100631 2.506318 4.306496 18 H 4.817522 1.100631 2.171816 4.306504 2.506295 19 C 2.250536 3.398535 2.892310 2.959371 4.460963 20 C 3.348746 2.892241 3.398493 4.460909 2.959354 21 O 2.931639 4.269837 3.468289 3.113977 5.603385 22 O 3.343848 3.313121 3.313133 4.113398 4.113413 23 O 4.535527 3.468137 4.269731 5.603303 3.113873 11 12 13 14 15 11 C 0.000000 12 H 1.126118 0.000000 13 H 1.122428 1.800935 0.000000 14 C 1.522957 2.169956 2.178381 0.000000 15 H 2.169959 2.259142 2.900677 1.126117 0.000000 16 H 2.178401 2.900634 2.288666 1.122430 1.800941 17 H 3.475941 3.824528 4.310868 3.987851 4.504892 18 H 3.987844 4.504985 4.932048 3.475934 3.824459 19 C 3.896740 4.845835 4.043329 4.319272 5.350829 20 C 4.319184 5.350782 4.643748 3.896735 4.845815 21 O 4.624828 5.438253 4.723690 5.305658 6.293114 22 O 4.677827 5.653722 4.982391 4.677866 5.653723 23 O 5.305528 6.293028 5.698405 4.624758 5.438164 16 17 18 19 20 16 H 0.000000 17 H 4.932109 0.000000 18 H 4.310874 2.508793 0.000000 19 C 4.643928 3.083196 3.901814 0.000000 20 C 4.043410 3.901776 3.083130 2.279228 0.000000 21 O 5.698611 3.316934 4.705191 1.220568 3.406990 22 O 4.982518 3.457263 3.457249 1.408959 1.408958 23 O 4.723702 4.705091 3.316763 3.406990 1.220567 21 22 23 21 O 0.000000 22 O 2.234831 0.000000 23 O 4.439133 2.234832 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 0.277312 -0.704212 -1.026197 2 6 0 -1.303536 -1.357223 0.296871 3 6 0 -1.303447 1.357295 0.296950 4 6 0 0.277391 0.704278 -1.026168 5 1 0 -0.142205 -1.348851 -1.802692 6 1 0 -0.142143 1.349032 -1.802554 7 6 0 -0.846172 -0.698637 1.436039 8 6 0 -0.846136 0.698608 1.436086 9 1 0 -1.153312 2.444306 0.191717 10 1 0 -1.153493 -2.444246 0.191611 11 6 0 -2.401704 0.761561 -0.515823 12 1 0 -3.376282 1.129709 -0.088264 13 1 0 -2.352453 1.144403 -1.569792 14 6 0 -2.401798 -0.761397 -0.515830 15 1 0 -3.376377 -1.129433 -0.088180 16 1 0 -2.352668 -1.144263 -1.569797 17 1 0 -0.349043 1.254342 2.245682 18 1 0 -0.349114 -1.254451 2.245601 19 6 0 1.467065 1.139576 -0.243230 20 6 0 1.466945 -1.139652 -0.243262 21 8 0 1.949654 2.219498 0.057870 22 8 0 2.154905 -0.000081 0.218531 23 8 0 1.949387 -2.219634 0.057856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577982 0.8580750 0.6509423 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18302 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 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 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.206879 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083428 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083424 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206903 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826733 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826731 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.150349 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.150354 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861275 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861277 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.140040 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900621 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.909900 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.140036 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900621 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.909897 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.847287 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847285 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678883 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678886 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265264 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.258663 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265264 Mulliken atomic charges: 1 1 C -0.206879 2 C -0.083428 3 C -0.083424 4 C -0.206903 5 H 0.173267 6 H 0.173269 7 C -0.150349 8 C -0.150354 9 H 0.138725 10 H 0.138723 11 C -0.140040 12 H 0.099379 13 H 0.090100 14 C -0.140036 15 H 0.099379 16 H 0.090103 17 H 0.152713 18 H 0.152715 19 C 0.321117 20 C 0.321114 21 O -0.265264 22 O -0.258663 23 O -0.265264 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033612 2 C 0.055295 3 C 0.055300 4 C -0.033634 7 C 0.002366 8 C 0.002359 11 C 0.049439 14 C 0.049446 19 C 0.321117 20 C 0.321114 21 O -0.265264 22 O -0.258663 23 O -0.265264 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8571 Y= 0.0003 Z= -1.9278 Tot= 6.1662 N-N= 4.686203438145D+02 E-N=-8.394441819740D+02 KE=-4.711701287900D+01 1|1|UNPC-CHWS-274|FTS|RAM1|ZDO|C10H10O3|CIF110|14-Mar-2013|0||# opt=(c alcfc,qst2) freq am1 geom=connectivity||Endo adduct transition state|| 0,1|C,0.2881552777,6.7311527771,-2.730484921|C,-0.4235993746,7.9987103 424,-1.1296369268|C,0.0108348503,5.5296114061,-0.08875834|C,0.51356974 39,5.4499907815,-2.1904337237|H,1.0516697292,7.4817602623,-2.949874403 1|H,1.4833982344,5.0278047068,-1.9153286693|C,-1.5298068854,7.22436085 9,-0.7871342073|C,-1.30619266,5.9534450912,-0.2513518233|H,0.223898134 ,4.4771825919,0.1606484755|H,-0.5584959274,8.923769828,-1.7138284442|C ,1.0723452134,6.5171761862,0.2570487452|H,1.1106989485,6.592591752,1.3 799834475|H,2.0757043043,6.1349461393,-0.0700823235|C,0.8285913445,7.9 024616639,-0.3268750652|H,0.7490145905,8.6474955965,0.513797592|H,1.70 94205002,8.2167529322,-0.9475276309|H,-2.1434971532,5.2519084983,-0.11 66089333|H,-2.5450048807,7.5338769207,-1.0786143423|C,-0.5810545143,4. 5700033052,-2.6856316276|C,-0.945838958,6.6431855353,-3.5595469477|O,- 0.8654418878,3.3911649983,-2.5468888919|O,-1.4449457862,5.3268599414,- 3.5017349754|O,-1.5759440533,7.4290076744,-4.2489205839||Version=EM64W -G09RevC.01|State=1-A|HF=-0.0515048|RMSD=3.737e-009|RMSF=4.470e-006|Di pole=1.5642494,0.9472497,1.5941314|PG=C01 [X(C10H10O3)]||@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 20:55:36 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=40/1,2,3; 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: \\ic.ac.uk\homes\cif110\Year 3 Labs\Computational Diels Alder\endo_adduct_TS_optim_freq.chk ---------------------------- Endo adduct transition state ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2881552777,6.7311527771,-2.730484921 C,0,-0.4235993746,7.9987103424,-1.1296369268 C,0,0.0108348503,5.5296114061,-0.08875834 C,0,0.5135697439,5.4499907815,-2.1904337237 H,0,1.0516697292,7.4817602623,-2.9498744031 H,0,1.4833982344,5.0278047068,-1.9153286693 C,0,-1.5298068854,7.224360859,-0.7871342073 C,0,-1.30619266,5.9534450912,-0.2513518233 H,0,0.223898134,4.4771825919,0.1606484755 H,0,-0.5584959274,8.923769828,-1.7138284442 C,0,1.0723452134,6.5171761862,0.2570487452 H,0,1.1106989485,6.592591752,1.3799834475 H,0,2.0757043043,6.1349461393,-0.0700823235 C,0,0.8285913445,7.9024616639,-0.3268750652 H,0,0.7490145905,8.6474955965,0.513797592 H,0,1.7094205002,8.2167529322,-0.9475276309 H,0,-2.1434971532,5.2519084983,-0.1166089333 H,0,-2.5450048807,7.5338769207,-1.0786143423 C,0,-0.5810545143,4.5700033052,-2.6856316276 C,0,-0.945838958,6.6431855353,-3.5595469477 O,0,-0.8654418878,3.3911649983,-2.5468888919 O,0,-1.4449457862,5.3268599414,-3.5017349754 O,0,-1.5759440533,7.4290076744,-4.2489205839 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1624 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4085 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0929 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.4892 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3931 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1624 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3931 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.1024 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.4905 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0929 calculate D2E/DX2 analytically ! ! R13 R(4,13) 2.7213 calculate D2E/DX2 analytically ! ! R14 R(4,19) 1.4892 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3972 calculate D2E/DX2 analytically ! ! R16 R(7,18) 1.1006 calculate D2E/DX2 analytically ! ! R17 R(8,17) 1.1006 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.1261 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.1224 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.523 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.1261 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.1224 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.2206 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.409 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.409 calculate D2E/DX2 analytically ! ! R26 R(20,23) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.5785 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 88.623 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 100.0217 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 126.1473 calculate D2E/DX2 analytically ! ! A5 A(4,1,20) 106.9978 calculate D2E/DX2 analytically ! ! A6 A(5,1,20) 120.5093 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 96.7509 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 98.0394 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 94.8382 calculate D2E/DX2 analytically ! ! A10 A(7,2,10) 119.972 calculate D2E/DX2 analytically ! ! A11 A(7,2,14) 119.9206 calculate D2E/DX2 analytically ! ! A12 A(10,2,14) 116.2574 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 96.7514 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 98.0365 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 94.8364 calculate D2E/DX2 analytically ! ! A16 A(8,3,9) 119.9735 calculate D2E/DX2 analytically ! ! A17 A(8,3,11) 119.9204 calculate D2E/DX2 analytically ! ! A18 A(9,3,11) 116.2578 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 107.575 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 126.1496 calculate D2E/DX2 analytically ! ! A21 A(1,4,13) 99.3042 calculate D2E/DX2 analytically ! ! A22 A(1,4,19) 106.9989 calculate D2E/DX2 analytically ! ! A23 A(3,4,6) 88.618 calculate D2E/DX2 analytically ! ! A24 A(3,4,19) 100.0234 calculate D2E/DX2 analytically ! ! A25 A(6,4,13) 52.5341 calculate D2E/DX2 analytically ! ! A26 A(6,4,19) 120.5095 calculate D2E/DX2 analytically ! ! A27 A(13,4,19) 146.0745 calculate D2E/DX2 analytically ! ! A28 A(2,7,8) 118.2161 calculate D2E/DX2 analytically ! ! A29 A(2,7,18) 120.7315 calculate D2E/DX2 analytically ! ! A30 A(8,7,18) 120.3286 calculate D2E/DX2 analytically ! ! A31 A(3,8,7) 118.216 calculate D2E/DX2 analytically ! ! A32 A(3,8,17) 120.7313 calculate D2E/DX2 analytically ! ! A33 A(7,8,17) 120.3287 calculate D2E/DX2 analytically ! ! A34 A(3,11,12) 107.4561 calculate D2E/DX2 analytically ! ! A35 A(3,11,13) 110.0828 calculate D2E/DX2 analytically ! ! A36 A(3,11,14) 113.5612 calculate D2E/DX2 analytically ! ! A37 A(12,11,13) 106.4385 calculate D2E/DX2 analytically ! ! A38 A(12,11,14) 109.0787 calculate D2E/DX2 analytically ! ! A39 A(13,11,14) 109.9429 calculate D2E/DX2 analytically ! ! A40 A(4,13,11) 78.4429 calculate D2E/DX2 analytically ! ! A41 A(2,14,11) 113.5591 calculate D2E/DX2 analytically ! ! A42 A(2,14,15) 107.456 calculate D2E/DX2 analytically ! ! A43 A(2,14,16) 110.083 calculate D2E/DX2 analytically ! ! A44 A(11,14,15) 109.079 calculate D2E/DX2 analytically ! ! A45 A(11,14,16) 109.9443 calculate D2E/DX2 analytically ! ! A46 A(15,14,16) 106.439 calculate D2E/DX2 analytically ! ! A47 A(4,19,21) 134.7618 calculate D2E/DX2 analytically ! ! A48 A(4,19,22) 109.0178 calculate D2E/DX2 analytically ! ! A49 A(21,19,22) 116.2182 calculate D2E/DX2 analytically ! ! A50 A(1,20,22) 109.0182 calculate D2E/DX2 analytically ! ! A51 A(1,20,23) 134.7614 calculate D2E/DX2 analytically ! ! A52 A(22,20,23) 116.2183 calculate D2E/DX2 analytically ! ! A53 A(19,22,20) 107.9644 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.5258 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -179.1791 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 63.4113 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 174.7892 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) 53.136 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) -64.2736 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,7) 54.029 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,10) -67.6242 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,14) 174.9662 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0006 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -101.5411 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,19) 106.7223 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 101.5481 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0077 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,13) 49.9412 calculate D2E/DX2 analytically ! ! D16 D(5,1,4,19) -151.729 calculate D2E/DX2 analytically ! ! D17 D(20,1,4,3) -106.7226 calculate D2E/DX2 analytically ! ! D18 D(20,1,4,6) 151.737 calculate D2E/DX2 analytically ! ! D19 D(20,1,4,13) -158.3294 calculate D2E/DX2 analytically ! ! D20 D(20,1,4,19) 0.0003 calculate D2E/DX2 analytically ! ! D21 D(2,1,20,22) -111.682 calculate D2E/DX2 analytically ! ! D22 D(2,1,20,23) 68.899 calculate D2E/DX2 analytically ! ! D23 D(4,1,20,22) 0.3251 calculate D2E/DX2 analytically ! ! D24 D(4,1,20,23) -179.0939 calculate D2E/DX2 analytically ! ! D25 D(5,1,20,22) 153.9703 calculate D2E/DX2 analytically ! ! D26 D(5,1,20,23) -25.4486 calculate D2E/DX2 analytically ! ! D27 D(1,2,7,8) 65.8824 calculate D2E/DX2 analytically ! ! D28 D(1,2,7,18) -104.4022 calculate D2E/DX2 analytically ! ! D29 D(10,2,7,8) 169.2287 calculate D2E/DX2 analytically ! ! D30 D(10,2,7,18) -1.0559 calculate D2E/DX2 analytically ! ! D31 D(14,2,7,8) -33.6797 calculate D2E/DX2 analytically ! ! D32 D(14,2,7,18) 156.0357 calculate D2E/DX2 analytically ! ! D33 D(1,2,14,11) -68.4338 calculate D2E/DX2 analytically ! ! D34 D(1,2,14,15) 170.8409 calculate D2E/DX2 analytically ! ! D35 D(1,2,14,16) 55.3207 calculate D2E/DX2 analytically ! ! D36 D(7,2,14,11) 32.2172 calculate D2E/DX2 analytically ! ! D37 D(7,2,14,15) -88.5081 calculate D2E/DX2 analytically ! ! D38 D(7,2,14,16) 155.9717 calculate D2E/DX2 analytically ! ! D39 D(10,2,14,11) -169.8689 calculate D2E/DX2 analytically ! ! D40 D(10,2,14,15) 69.4058 calculate D2E/DX2 analytically ! ! D41 D(10,2,14,16) -46.1144 calculate D2E/DX2 analytically ! ! D42 D(8,3,4,1) 57.5267 calculate D2E/DX2 analytically ! ! D43 D(8,3,4,6) -174.7884 calculate D2E/DX2 analytically ! ! D44 D(8,3,4,19) -54.0289 calculate D2E/DX2 analytically ! ! D45 D(9,3,4,1) 179.1809 calculate D2E/DX2 analytically ! ! D46 D(9,3,4,6) -53.1342 calculate D2E/DX2 analytically ! ! D47 D(9,3,4,19) 67.6253 calculate D2E/DX2 analytically ! ! D48 D(11,3,4,1) -63.41 calculate D2E/DX2 analytically ! ! D49 D(11,3,4,6) 64.2749 calculate D2E/DX2 analytically ! ! D50 D(11,3,4,19) -174.9656 calculate D2E/DX2 analytically ! ! D51 D(4,3,8,7) -65.8819 calculate D2E/DX2 analytically ! ! D52 D(4,3,8,17) 104.4012 calculate D2E/DX2 analytically ! ! D53 D(9,3,8,7) -169.2255 calculate D2E/DX2 analytically ! ! D54 D(9,3,8,17) 1.0577 calculate D2E/DX2 analytically ! ! D55 D(11,3,8,7) 33.6783 calculate D2E/DX2 analytically ! ! D56 D(11,3,8,17) -156.0386 calculate D2E/DX2 analytically ! ! D57 D(4,3,11,12) -170.8337 calculate D2E/DX2 analytically ! ! D58 D(4,3,11,13) -55.3141 calculate D2E/DX2 analytically ! ! D59 D(4,3,11,14) 68.44 calculate D2E/DX2 analytically ! ! D60 D(8,3,11,12) 88.5158 calculate D2E/DX2 analytically ! ! D61 D(8,3,11,13) -155.9646 calculate D2E/DX2 analytically ! ! D62 D(8,3,11,14) -32.2105 calculate D2E/DX2 analytically ! ! D63 D(9,3,11,12) -69.4027 calculate D2E/DX2 analytically ! ! D64 D(9,3,11,13) 46.1169 calculate D2E/DX2 analytically ! ! D65 D(9,3,11,14) 169.8709 calculate D2E/DX2 analytically ! ! D66 D(1,4,13,11) 71.3816 calculate D2E/DX2 analytically ! ! D67 D(6,4,13,11) -159.7482 calculate D2E/DX2 analytically ! ! D68 D(19,4,13,11) -69.3673 calculate D2E/DX2 analytically ! ! D69 D(1,4,19,21) 179.0897 calculate D2E/DX2 analytically ! ! D70 D(1,4,19,22) -0.3256 calculate D2E/DX2 analytically ! ! D71 D(3,4,19,21) -68.9059 calculate D2E/DX2 analytically ! ! D72 D(3,4,19,22) 111.6787 calculate D2E/DX2 analytically ! ! D73 D(6,4,19,21) 25.4369 calculate D2E/DX2 analytically ! ! D74 D(6,4,19,22) -153.9785 calculate D2E/DX2 analytically ! ! D75 D(13,4,19,21) -41.6726 calculate D2E/DX2 analytically ! ! D76 D(13,4,19,22) 138.9121 calculate D2E/DX2 analytically ! ! D77 D(2,7,8,3) -0.001 calculate D2E/DX2 analytically ! ! D78 D(2,7,8,17) -170.3247 calculate D2E/DX2 analytically ! ! D79 D(18,7,8,3) 170.3241 calculate D2E/DX2 analytically ! ! D80 D(18,7,8,17) 0.0005 calculate D2E/DX2 analytically ! ! D81 D(3,11,13,4) 41.6492 calculate D2E/DX2 analytically ! ! D82 D(12,11,13,4) 157.8091 calculate D2E/DX2 analytically ! ! D83 D(14,11,13,4) -84.1831 calculate D2E/DX2 analytically ! ! D84 D(3,11,14,2) -0.0043 calculate D2E/DX2 analytically ! ! D85 D(3,11,14,15) 119.8029 calculate D2E/DX2 analytically ! ! D86 D(3,11,14,16) -123.8342 calculate D2E/DX2 analytically ! ! D87 D(12,11,14,2) -119.8128 calculate D2E/DX2 analytically ! ! D88 D(12,11,14,15) -0.0056 calculate D2E/DX2 analytically ! ! D89 D(12,11,14,16) 116.3573 calculate D2E/DX2 analytically ! ! D90 D(13,11,14,2) 123.826 calculate D2E/DX2 analytically ! ! D91 D(13,11,14,15) -116.3668 calculate D2E/DX2 analytically ! ! D92 D(13,11,14,16) -0.004 calculate D2E/DX2 analytically ! ! D93 D(4,19,22,20) 0.5292 calculate D2E/DX2 analytically ! ! D94 D(21,19,22,20) -179.008 calculate D2E/DX2 analytically ! ! D95 D(1,20,22,19) -0.529 calculate D2E/DX2 analytically ! ! D96 D(23,20,22,19) 179.0111 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 0.288155 6.731153 -2.730485 2 6 0 -0.423599 7.998710 -1.129637 3 6 0 0.010835 5.529611 -0.088758 4 6 0 0.513570 5.449991 -2.190434 5 1 0 1.051670 7.481760 -2.949874 6 1 0 1.483398 5.027805 -1.915329 7 6 0 -1.529807 7.224361 -0.787134 8 6 0 -1.306193 5.953445 -0.251352 9 1 0 0.223898 4.477183 0.160648 10 1 0 -0.558496 8.923770 -1.713828 11 6 0 1.072345 6.517176 0.257049 12 1 0 1.110699 6.592592 1.379983 13 1 0 2.075704 6.134946 -0.070082 14 6 0 0.828591 7.902462 -0.326875 15 1 0 0.749015 8.647496 0.513798 16 1 0 1.709421 8.216753 -0.947528 17 1 0 -2.143497 5.251908 -0.116609 18 1 0 -2.545005 7.533877 -1.078614 19 6 0 -0.581055 4.570003 -2.685632 20 6 0 -0.945839 6.643186 -3.559547 21 8 0 -0.865442 3.391165 -2.546889 22 8 0 -1.444946 5.326860 -3.501735 23 8 0 -1.575944 7.429008 -4.248921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.162409 0.000000 3 C 2.915361 2.714519 0.000000 4 C 1.408490 2.915398 2.162434 0.000000 5 H 1.092931 2.399358 3.616657 2.234813 0.000000 6 H 2.234833 3.616660 2.399294 1.092928 2.697883 7 C 2.706446 1.393061 2.394469 3.048447 3.377532 8 C 3.048422 2.394466 1.393066 2.706481 3.895804 9 H 3.666492 3.805949 1.102364 2.560831 4.403186 10 H 2.560855 1.102366 3.805956 3.666554 2.489947 11 C 3.096142 2.521050 1.490527 2.727872 3.348911 12 H 4.194249 3.260281 2.120573 3.796048 4.420608 13 H 3.260144 3.292839 2.151851 2.721271 3.340024 14 C 2.727889 1.490527 2.521080 3.096240 2.665873 15 H 3.796068 2.120571 3.260243 4.194322 3.667092 16 H 2.721386 2.151855 3.292933 3.260345 2.232094 17 H 3.864382 3.395467 2.172335 3.376387 4.817543 18 H 3.376365 2.172334 3.395469 3.864402 4.054676 19 C 2.329829 3.768547 2.831065 1.489228 3.348722 20 C 1.489236 2.831015 3.768507 2.329819 2.250544 21 O 3.538363 4.840796 3.373903 2.503497 4.535492 22 O 2.360192 3.716017 3.716021 2.360181 3.343835 23 O 2.503500 3.373780 4.840715 3.538353 2.931665 6 7 8 9 10 6 H 0.000000 7 C 3.895778 0.000000 8 C 3.377491 1.397245 0.000000 9 H 2.489821 3.394225 2.165704 0.000000 10 H 4.403235 2.165687 3.394218 4.888552 0.000000 11 C 2.665786 2.891647 2.496739 2.211499 3.512220 12 H 3.666953 3.473874 2.985151 2.597720 4.218089 13 H 2.231933 3.834149 3.391611 2.496118 4.173542 14 C 3.348971 2.496738 2.891656 3.512246 2.211497 15 H 4.420649 2.985090 3.473793 4.218053 2.597735 16 H 3.340227 3.391631 3.834207 4.173634 2.496104 17 H 4.054625 2.171817 1.100631 2.506318 4.306496 18 H 4.817522 1.100631 2.171816 4.306504 2.506295 19 C 2.250536 3.398535 2.892310 2.959371 4.460963 20 C 3.348746 2.892241 3.398493 4.460909 2.959354 21 O 2.931639 4.269837 3.468289 3.113977 5.603385 22 O 3.343848 3.313121 3.313133 4.113398 4.113413 23 O 4.535527 3.468137 4.269731 5.603303 3.113873 11 12 13 14 15 11 C 0.000000 12 H 1.126118 0.000000 13 H 1.122428 1.800935 0.000000 14 C 1.522957 2.169956 2.178381 0.000000 15 H 2.169959 2.259142 2.900677 1.126117 0.000000 16 H 2.178401 2.900634 2.288666 1.122430 1.800941 17 H 3.475941 3.824528 4.310868 3.987851 4.504892 18 H 3.987844 4.504985 4.932048 3.475934 3.824459 19 C 3.896740 4.845835 4.043329 4.319272 5.350829 20 C 4.319184 5.350782 4.643748 3.896735 4.845815 21 O 4.624828 5.438253 4.723690 5.305658 6.293114 22 O 4.677827 5.653722 4.982391 4.677866 5.653723 23 O 5.305528 6.293028 5.698405 4.624758 5.438164 16 17 18 19 20 16 H 0.000000 17 H 4.932109 0.000000 18 H 4.310874 2.508793 0.000000 19 C 4.643928 3.083196 3.901814 0.000000 20 C 4.043410 3.901776 3.083130 2.279228 0.000000 21 O 5.698611 3.316934 4.705191 1.220568 3.406990 22 O 4.982518 3.457263 3.457249 1.408959 1.408958 23 O 4.723702 4.705091 3.316763 3.406990 1.220567 21 22 23 21 O 0.000000 22 O 2.234831 0.000000 23 O 4.439133 2.234832 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 0.277312 -0.704212 -1.026197 2 6 0 -1.303536 -1.357223 0.296871 3 6 0 -1.303447 1.357295 0.296950 4 6 0 0.277391 0.704278 -1.026168 5 1 0 -0.142205 -1.348851 -1.802692 6 1 0 -0.142143 1.349032 -1.802554 7 6 0 -0.846172 -0.698637 1.436039 8 6 0 -0.846136 0.698608 1.436086 9 1 0 -1.153312 2.444306 0.191717 10 1 0 -1.153493 -2.444246 0.191611 11 6 0 -2.401704 0.761561 -0.515823 12 1 0 -3.376282 1.129709 -0.088264 13 1 0 -2.352453 1.144403 -1.569792 14 6 0 -2.401798 -0.761397 -0.515830 15 1 0 -3.376377 -1.129433 -0.088180 16 1 0 -2.352668 -1.144263 -1.569797 17 1 0 -0.349043 1.254342 2.245682 18 1 0 -0.349114 -1.254451 2.245601 19 6 0 1.467065 1.139576 -0.243230 20 6 0 1.466945 -1.139652 -0.243262 21 8 0 1.949654 2.219498 0.057870 22 8 0 2.154905 -0.000081 0.218531 23 8 0 1.949387 -2.219634 0.057856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577982 0.8580750 0.6509423 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6203438145 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\cif110\Year 3 Labs\Computational Diels Alder\endo_adduct_TS_optim_freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515048003430E-01 A.U. after 2 cycles Convg = 0.3354D-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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18302 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 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 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.206879 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083428 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083424 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206903 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826733 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826731 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.150349 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.150354 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861275 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861277 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.140040 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900621 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.909900 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.140036 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900621 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.909897 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.847287 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847285 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678883 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678886 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265264 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.258663 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265264 Mulliken atomic charges: 1 1 C -0.206879 2 C -0.083428 3 C -0.083424 4 C -0.206903 5 H 0.173267 6 H 0.173269 7 C -0.150349 8 C -0.150354 9 H 0.138725 10 H 0.138723 11 C -0.140040 12 H 0.099379 13 H 0.090100 14 C -0.140036 15 H 0.099379 16 H 0.090103 17 H 0.152713 18 H 0.152715 19 C 0.321117 20 C 0.321114 21 O -0.265264 22 O -0.258663 23 O -0.265264 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033612 2 C 0.055295 3 C 0.055301 4 C -0.033634 7 C 0.002366 8 C 0.002359 11 C 0.049439 14 C 0.049446 19 C 0.321117 20 C 0.321114 21 O -0.265264 22 O -0.258663 23 O -0.265264 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.150626 2 C -0.066560 3 C -0.066522 4 C -0.150709 5 H 0.116787 6 H 0.116795 7 C -0.188979 8 C -0.189001 9 H 0.098173 10 H 0.098174 11 C -0.041910 12 H 0.050503 13 H 0.036081 14 C -0.041896 15 H 0.050501 16 H 0.036085 17 H 0.147450 18 H 0.147452 19 C 1.115022 20 C 1.114979 21 O -0.711034 22 O -0.809749 23 O -0.711017 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.033840 2 C 0.031614 3 C 0.031651 4 C -0.033914 5 H 0.000000 6 H 0.000000 7 C -0.041527 8 C -0.041551 9 H 0.000000 10 H 0.000000 11 C 0.044673 12 H 0.000000 13 H 0.000000 14 C 0.044690 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C 1.115022 20 C 1.114979 21 O -0.711034 22 O -0.809749 23 O -0.711017 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8571 Y= 0.0003 Z= -1.9278 Tot= 6.1662 N-N= 4.686203438145D+02 E-N=-8.394441819845D+02 KE=-4.711701287850D+01 Exact polarizability: 98.591 0.003 121.595 -0.850 0.000 82.629 Approx polarizability: 66.326 0.004 116.030 -0.815 -0.001 72.226 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 --- -806.3608 -1.1611 -1.0189 -0.2526 -0.0104 0.7037 Low frequencies --- 1.7526 62.4360 111.7370 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -806.3608 62.4360 111.7370 Red. masses -- 6.7020 4.3325 6.8014 Frc consts -- 2.5675 0.0100 0.0500 IR Inten -- 71.6009 1.5331 3.4385 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 2 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 3 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 4 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 5 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 6 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 7 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 8 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 9 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 10 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 11 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 12 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 13 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.07 0.00 0.06 14 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 15 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 16 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 17 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 18 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 19 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 20 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 21 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.21 0.01 0.15 22 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 23 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.20 -0.01 0.15 4 5 6 A A A Frequencies -- 113.6013 166.3723 188.0192 Red. masses -- 7.1834 15.5205 2.2247 Frc consts -- 0.0546 0.2531 0.0463 IR Inten -- 0.2326 0.9928 0.4176 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 2 6 -0.11 0.07 0.06 0.02 0.00 -0.01 0.09 0.05 -0.02 3 6 0.11 0.07 -0.06 0.02 0.00 -0.01 -0.09 0.05 0.02 4 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 5 1 0.02 -0.26 0.12 0.04 0.00 -0.04 0.06 -0.02 -0.04 6 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 -0.06 -0.02 0.04 7 6 -0.07 0.08 0.04 0.05 0.00 -0.01 0.02 0.08 0.00 8 6 0.07 0.08 -0.04 0.05 0.00 -0.01 -0.02 0.08 0.00 9 1 0.24 0.05 -0.13 0.01 0.00 -0.01 -0.11 0.05 -0.03 10 1 -0.24 0.05 0.13 0.01 0.00 -0.01 0.11 0.05 0.03 11 6 0.02 0.14 0.02 0.01 0.00 0.02 -0.13 -0.01 0.12 12 1 0.07 0.16 0.11 0.01 0.00 0.04 -0.11 -0.24 0.37 13 1 -0.06 0.16 0.02 -0.01 0.00 0.02 -0.38 0.17 0.18 14 6 -0.02 0.14 -0.02 0.01 0.00 0.02 0.13 -0.01 -0.12 15 1 -0.07 0.16 -0.12 0.01 0.00 0.04 0.11 -0.24 -0.37 16 1 0.06 0.16 -0.02 -0.01 0.00 0.02 0.38 0.17 -0.18 17 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 0.09 -0.02 18 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 0.09 0.02 19 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 -0.01 -0.03 0.00 20 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 0.01 -0.03 0.00 21 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 0.01 -0.04 -0.01 22 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 -0.03 0.00 23 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 -0.01 -0.04 0.01 7 8 9 A A A Frequencies -- 221.7663 241.4413 340.3347 Red. masses -- 4.0732 3.2227 3.0427 Frc consts -- 0.1180 0.1107 0.2076 IR Inten -- 4.6942 0.6164 0.4190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.07 0.00 -0.07 0.01 -0.09 0.00 0.14 2 6 0.10 0.00 0.09 0.16 0.08 -0.15 -0.08 -0.03 0.07 3 6 0.10 0.00 0.09 -0.16 0.08 0.15 -0.08 0.03 0.07 4 6 -0.02 0.00 -0.07 0.00 -0.07 -0.01 -0.09 0.00 0.14 5 1 -0.04 -0.01 -0.05 0.08 -0.06 -0.05 -0.07 0.00 0.13 6 1 -0.04 0.01 -0.05 -0.08 -0.06 0.05 -0.07 0.00 0.13 7 6 -0.09 0.00 0.17 0.12 0.02 -0.08 0.15 0.00 -0.05 8 6 -0.09 0.00 0.17 -0.12 0.02 0.08 0.15 0.00 -0.05 9 1 0.14 0.00 0.11 -0.16 0.08 0.20 -0.21 0.06 0.15 10 1 0.14 0.00 0.11 0.16 0.08 -0.20 -0.21 -0.06 0.15 11 6 0.22 0.00 -0.07 0.02 0.07 -0.06 0.07 0.00 -0.11 12 1 0.15 -0.01 -0.22 -0.09 0.13 -0.35 -0.03 0.00 -0.33 13 1 0.36 0.00 -0.06 0.28 -0.01 -0.08 0.28 -0.01 -0.11 14 6 0.22 0.00 -0.07 -0.02 0.07 0.06 0.07 0.00 -0.11 15 1 0.15 0.01 -0.22 0.09 0.13 0.35 -0.03 0.00 -0.33 16 1 0.36 0.00 -0.06 -0.28 -0.01 0.08 0.28 0.01 -0.11 17 1 -0.24 0.00 0.26 -0.24 0.00 0.17 0.31 0.00 -0.14 18 1 -0.24 0.00 0.26 0.24 0.00 -0.17 0.31 0.00 -0.14 19 6 -0.05 0.00 -0.05 -0.03 -0.05 -0.02 -0.04 0.00 0.06 20 6 -0.05 0.00 -0.05 0.03 -0.05 0.02 -0.04 0.00 0.06 21 8 -0.10 0.02 -0.05 -0.05 -0.03 -0.04 -0.03 0.02 -0.04 22 8 -0.07 0.00 -0.02 0.00 -0.03 0.00 0.03 0.00 -0.03 23 8 -0.10 -0.02 -0.05 0.05 -0.03 0.04 -0.03 -0.02 -0.04 10 11 12 A A A Frequencies -- 392.2899 447.5234 492.3854 Red. masses -- 10.8467 7.7056 2.1132 Frc consts -- 0.9835 0.9093 0.3019 IR Inten -- 18.4989 0.2212 0.3115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.02 -0.10 0.20 0.02 -0.32 0.00 -0.01 0.02 2 6 -0.03 -0.01 0.06 -0.06 0.00 0.07 -0.09 -0.03 0.06 3 6 -0.03 0.01 0.06 0.06 0.00 -0.07 0.09 -0.03 -0.06 4 6 -0.17 0.02 -0.10 -0.20 0.02 0.32 0.00 -0.01 -0.02 5 1 -0.20 0.01 -0.11 0.09 0.18 -0.37 -0.03 -0.05 0.07 6 1 -0.20 -0.01 -0.11 -0.09 0.18 0.37 0.03 -0.05 -0.07 7 6 0.04 0.00 0.03 0.03 0.02 0.00 0.17 0.01 -0.08 8 6 0.04 0.00 0.03 -0.03 0.02 0.00 -0.17 0.01 0.08 9 1 -0.10 0.02 0.12 0.02 0.02 -0.02 0.13 -0.03 -0.06 10 1 -0.10 -0.02 0.12 -0.02 0.02 0.02 -0.13 -0.03 0.06 11 6 0.05 0.00 -0.05 0.00 0.04 -0.03 0.01 0.01 0.01 12 1 -0.01 0.00 -0.18 0.02 0.08 -0.01 0.09 0.01 0.19 13 1 0.17 -0.01 -0.05 -0.03 0.01 -0.04 -0.14 0.04 0.02 14 6 0.05 0.00 -0.05 0.00 0.04 0.03 -0.01 0.01 -0.01 15 1 -0.01 0.00 -0.18 -0.02 0.08 0.01 -0.09 0.01 -0.19 16 1 0.17 0.01 -0.05 0.03 0.01 0.04 0.14 0.04 -0.02 17 1 0.07 0.00 0.01 -0.10 0.06 0.02 -0.53 0.06 0.26 18 1 0.07 0.00 0.01 0.10 0.06 -0.02 0.53 0.06 -0.26 19 6 -0.14 0.01 -0.11 -0.13 -0.08 0.29 0.00 0.01 -0.02 20 6 -0.14 -0.01 -0.11 0.13 -0.08 -0.29 0.00 0.01 0.02 21 8 0.32 -0.28 0.22 -0.03 0.01 -0.16 0.01 0.00 0.02 22 8 -0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 0.01 0.00 23 8 0.32 0.28 0.22 0.03 0.01 0.16 -0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 549.6564 583.1956 600.5846 Red. masses -- 6.4142 5.5390 5.4329 Frc consts -- 1.1418 1.1100 1.1546 IR Inten -- 11.8652 0.8281 0.7990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.13 -0.01 0.06 -0.05 -0.02 0.04 -0.01 -0.05 2 6 -0.04 0.02 -0.04 -0.09 0.06 -0.12 -0.05 0.31 0.02 3 6 0.04 0.02 0.04 0.09 0.06 0.12 -0.05 -0.31 0.02 4 6 0.19 0.13 0.01 -0.06 -0.05 0.02 0.04 0.01 -0.05 5 1 -0.32 0.33 -0.11 0.12 -0.09 -0.01 0.06 0.00 -0.06 6 1 0.32 0.33 0.11 -0.12 -0.09 0.01 0.06 0.00 -0.06 7 6 -0.01 0.06 -0.06 -0.10 0.18 -0.17 0.11 0.02 0.19 8 6 0.01 0.06 0.06 0.10 0.18 0.17 0.11 -0.02 0.19 9 1 -0.03 0.02 -0.02 -0.06 0.06 -0.06 -0.07 -0.30 0.00 10 1 0.03 0.02 0.02 0.06 0.06 0.06 -0.07 0.30 0.00 11 6 0.06 -0.09 0.06 0.18 -0.20 0.12 -0.15 -0.03 -0.11 12 1 0.08 -0.10 0.12 0.19 -0.14 0.08 -0.16 0.13 -0.28 13 1 0.05 -0.05 0.07 0.28 -0.17 0.12 0.11 0.03 -0.08 14 6 -0.06 -0.09 -0.06 -0.18 -0.20 -0.12 -0.15 0.03 -0.11 15 1 -0.08 -0.10 -0.12 -0.19 -0.14 -0.08 -0.16 -0.13 -0.28 16 1 -0.05 -0.05 -0.07 -0.28 -0.17 -0.12 0.11 -0.03 -0.08 17 1 -0.05 0.02 0.12 0.09 0.04 0.26 0.15 0.19 0.01 18 1 0.05 0.02 -0.12 -0.09 0.04 -0.26 0.15 -0.19 0.01 19 6 0.23 -0.13 0.04 -0.09 0.04 0.00 0.07 0.00 -0.08 20 6 -0.23 -0.13 -0.04 0.09 0.04 0.00 0.07 0.00 -0.08 21 8 -0.19 0.09 -0.09 0.05 -0.03 0.02 -0.02 0.01 0.02 22 8 0.00 -0.20 0.00 0.00 0.06 0.00 -0.01 0.00 0.06 23 8 0.19 0.09 0.09 -0.05 -0.03 -0.02 -0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 677.8473 698.3428 732.3202 Red. masses -- 7.2710 12.1318 5.8999 Frc consts -- 1.9684 3.4859 1.8642 IR Inten -- 6.6263 1.3983 5.9354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 2 6 -0.03 -0.11 0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 3 6 -0.03 0.11 0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 4 6 -0.05 0.03 0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 5 1 -0.31 0.09 0.15 -0.01 0.25 -0.13 -0.41 -0.19 0.20 6 1 -0.31 -0.09 0.15 -0.01 -0.25 -0.13 0.41 -0.19 -0.20 7 6 -0.01 0.01 -0.05 0.00 0.00 0.01 0.01 0.00 -0.01 8 6 -0.01 -0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 0.01 9 1 -0.21 0.15 0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 10 1 -0.21 -0.15 0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 11 6 0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 12 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 13 1 0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 14 6 0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 15 1 -0.02 0.01 -0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 16 1 0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 17 1 -0.02 -0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 18 1 -0.02 0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 19 6 0.26 0.04 -0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 20 6 0.26 -0.04 -0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 21 8 -0.05 0.06 0.09 0.13 0.37 0.06 0.09 0.10 -0.03 22 8 -0.13 0.00 0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 23 8 -0.05 -0.06 0.09 0.13 -0.37 0.06 -0.09 0.10 0.03 19 20 21 A A A Frequencies -- 773.3440 800.3150 801.8157 Red. masses -- 6.3594 1.2579 1.1393 Frc consts -- 2.2408 0.4747 0.4316 IR Inten -- 2.2961 0.9523 62.5325 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 2 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 3 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 5 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.07 0.01 0.06 6 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.06 7 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 8 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 9 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 10 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 11 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 12 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 13 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 14 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 15 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 16 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 17 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 18 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 19 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 21 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 23 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6672 895.8135 974.0006 Red. masses -- 1.5250 1.1396 1.5952 Frc consts -- 0.6953 0.5388 0.8916 IR Inten -- 1.6586 15.7549 0.1900 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.01 2 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 0.01 0.08 -0.01 3 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 -0.01 0.08 0.01 4 6 -0.01 0.04 0.00 0.00 0.02 -0.02 0.05 0.00 -0.01 5 1 -0.01 0.06 0.00 0.35 0.09 -0.31 0.30 0.15 -0.31 6 1 0.02 0.06 -0.01 0.35 -0.09 -0.31 -0.30 0.15 0.31 7 6 0.01 0.04 -0.08 -0.05 0.01 0.04 0.10 -0.04 0.03 8 6 -0.01 0.04 0.08 -0.05 -0.01 0.04 -0.10 -0.04 -0.03 9 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 0.32 0.01 -0.14 10 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 -0.32 0.01 0.14 11 6 -0.07 0.02 0.01 0.02 0.00 -0.01 0.07 -0.03 -0.01 12 1 -0.15 0.02 -0.19 0.01 -0.11 0.09 0.12 -0.03 0.14 13 1 0.12 0.02 0.01 -0.06 0.09 0.03 -0.09 -0.07 -0.02 14 6 0.07 0.02 -0.01 0.02 0.00 -0.01 -0.07 -0.03 0.01 15 1 0.15 0.02 0.19 0.01 0.11 0.09 -0.12 -0.03 -0.14 16 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 0.09 -0.07 0.02 17 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 0.22 -0.05 -0.21 18 1 -0.17 0.01 0.01 0.35 0.05 -0.18 -0.22 -0.05 0.21 19 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 20 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 21 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 980.7503 982.8991 995.1491 Red. masses -- 1.3121 1.4265 1.9004 Frc consts -- 0.7436 0.8120 1.1088 IR Inten -- 1.7851 6.1701 0.0639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 0.01 -0.04 2 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 0.12 0.00 3 6 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 0.12 0.00 4 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 0.01 0.04 5 1 0.24 0.18 -0.27 -0.22 -0.11 0.22 -0.33 -0.15 0.31 6 1 0.24 -0.18 -0.27 0.22 -0.11 -0.22 0.33 -0.15 -0.31 7 6 0.05 0.00 0.00 0.11 0.02 -0.07 0.04 -0.06 0.08 8 6 0.05 0.00 0.00 -0.11 0.02 0.07 -0.04 -0.06 -0.08 9 1 0.38 -0.05 -0.23 -0.20 0.03 0.14 0.26 0.06 -0.14 10 1 0.38 0.05 -0.23 0.20 0.03 -0.14 -0.26 0.06 0.14 11 6 -0.01 0.03 -0.03 0.02 0.00 -0.01 0.00 -0.04 0.08 12 1 -0.07 -0.16 0.01 0.04 0.01 0.06 -0.11 -0.13 -0.14 13 1 -0.05 0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 0.08 14 6 -0.01 -0.03 -0.03 -0.02 0.00 0.01 0.00 -0.04 -0.08 15 1 -0.07 0.16 0.01 -0.04 0.01 -0.06 0.11 -0.13 0.14 16 1 -0.05 -0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 -0.08 17 1 -0.19 0.01 0.15 0.49 -0.03 -0.26 -0.10 -0.08 -0.02 18 1 -0.19 -0.01 0.14 -0.49 -0.03 0.26 0.10 -0.08 0.02 19 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 20 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 21 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7480 1060.3910 1071.3719 Red. masses -- 2.1778 1.6518 1.9845 Frc consts -- 1.4383 1.0943 1.3421 IR Inten -- 1.7679 2.3162 7.1391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 -0.09 2 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 3 6 0.07 0.07 0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 4 6 -0.03 0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 0.09 5 1 -0.05 -0.20 0.11 0.06 0.19 -0.22 -0.56 0.30 -0.08 6 1 -0.05 0.20 0.11 -0.06 0.19 0.22 0.56 0.30 0.08 7 6 0.01 0.02 0.02 0.05 0.00 0.04 -0.02 0.00 0.00 8 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 9 1 0.25 0.09 0.45 -0.22 0.01 0.08 0.04 -0.03 -0.04 10 1 0.25 -0.09 0.45 0.21 0.01 -0.08 -0.04 -0.03 0.04 11 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 0.03 0.00 -0.04 12 1 -0.08 0.17 -0.08 -0.11 0.07 -0.20 0.09 0.00 0.15 13 1 -0.08 0.18 -0.04 0.40 0.13 0.16 -0.11 0.04 -0.02 14 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.03 0.00 0.04 15 1 -0.08 -0.17 -0.08 0.11 0.08 0.20 -0.09 0.00 -0.15 16 1 -0.08 -0.18 -0.04 -0.40 0.13 -0.16 0.11 0.04 0.02 17 1 0.09 -0.16 0.08 -0.03 0.20 -0.18 -0.03 0.02 0.02 18 1 0.09 0.16 0.08 0.03 0.20 0.18 0.03 0.02 -0.02 19 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 20 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 21 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 22 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.17 0.00 23 8 0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0624 1099.5447 1099.6996 Red. masses -- 1.6002 2.3295 1.7799 Frc consts -- 1.1285 1.6593 1.2682 IR Inten -- 5.1845 7.7828 13.9613 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.03 0.06 0.12 -0.01 0.10 0.04 0.02 -0.01 2 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 -0.03 3 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 0.03 4 6 0.11 -0.03 0.06 0.12 0.01 0.10 -0.04 0.02 0.01 5 1 -0.27 0.55 -0.16 0.43 -0.43 0.28 -0.02 -0.12 0.14 6 1 -0.27 -0.55 -0.16 0.43 0.42 0.28 0.01 -0.12 -0.14 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 9 1 -0.03 0.03 0.16 0.03 0.00 0.05 0.05 -0.11 -0.16 10 1 -0.03 -0.03 0.16 0.03 0.00 0.05 -0.05 -0.11 0.16 11 6 -0.03 0.03 -0.02 -0.01 0.02 0.00 0.10 0.01 0.02 12 1 0.05 0.19 0.01 0.01 0.03 0.03 0.23 0.18 0.22 13 1 -0.06 -0.05 -0.05 0.01 0.03 0.01 0.08 0.25 0.10 14 6 -0.03 -0.03 -0.02 -0.01 -0.02 -0.01 -0.10 0.01 -0.02 15 1 0.05 -0.19 0.01 0.01 -0.03 0.03 -0.23 0.18 -0.22 16 1 -0.06 0.05 -0.05 0.01 -0.03 0.00 -0.08 0.25 -0.10 17 1 0.02 -0.03 0.01 -0.01 -0.01 0.00 -0.14 0.34 -0.19 18 1 0.02 0.03 0.01 0.00 0.02 0.01 0.14 0.34 0.19 19 6 -0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 20 6 -0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 0.01 0.00 21 8 -0.02 -0.05 -0.02 -0.04 -0.06 -0.02 0.00 0.02 0.00 22 8 -0.03 0.00 -0.02 -0.16 0.00 -0.10 0.00 -0.06 0.00 23 8 -0.02 0.05 -0.02 -0.04 0.06 -0.02 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1165.4624 1170.7372 1182.0112 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6769 1.5637 0.7495 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 2 6 0.01 0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 0.01 3 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01 4 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 5 1 -0.12 0.06 0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 6 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 7 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 -0.04 8 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.04 9 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 10 1 0.05 0.03 0.19 0.09 0.00 0.12 0.28 0.05 0.34 11 6 0.00 0.00 0.05 -0.04 0.00 0.07 0.04 0.02 0.02 12 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 0.12 0.14 0.11 13 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 14 6 0.00 0.00 0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 15 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 0.12 -0.14 0.11 16 1 0.26 -0.35 0.19 0.05 -0.41 0.09 0.00 0.11 -0.03 17 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 -0.13 0.38 -0.25 18 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 -0.13 -0.38 -0.25 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5341 1204.1012 1208.9363 Red. masses -- 1.4138 1.1487 3.0734 Frc consts -- 1.2025 0.9813 2.6465 IR Inten -- 1.1222 32.8928 234.2265 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.05 0.02 2 6 0.03 -0.08 -0.02 0.01 0.01 0.02 0.02 0.00 0.00 3 6 0.03 0.08 -0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 4 6 0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 0.05 -0.02 5 1 -0.07 -0.01 0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 6 1 -0.07 0.01 0.04 0.04 0.08 0.06 -0.33 -0.33 -0.16 7 6 0.02 -0.05 0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 8 6 0.02 0.05 0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 9 1 -0.14 0.09 -0.15 -0.33 0.01 -0.46 -0.18 0.00 -0.31 10 1 -0.14 -0.09 -0.15 0.33 0.01 0.46 0.18 0.00 0.31 11 6 -0.02 0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 12 1 -0.13 -0.12 -0.13 0.01 -0.01 0.00 0.03 0.04 0.01 13 1 -0.02 0.08 0.01 0.06 0.21 0.06 0.02 0.13 0.04 14 6 -0.02 -0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 15 1 -0.13 0.12 -0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 16 1 -0.02 -0.08 0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 17 1 -0.04 0.56 -0.24 0.06 -0.30 0.15 0.02 -0.14 0.08 18 1 -0.04 -0.56 -0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.08 19 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 20 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 21 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 22 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.4269 1306.5448 1335.6746 Red. masses -- 1.1164 2.8469 1.3215 Frc consts -- 1.0121 2.8633 1.3891 IR Inten -- 2.6946 10.9638 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.19 -0.08 0.16 0.01 -0.01 0.01 2 6 0.00 0.02 0.01 0.02 0.00 0.00 -0.05 0.02 -0.06 3 6 0.00 -0.02 0.01 -0.02 0.00 0.00 0.05 0.02 0.06 4 6 -0.02 -0.01 0.00 -0.19 -0.08 -0.16 -0.01 -0.01 -0.01 5 1 0.03 0.00 -0.02 -0.23 0.56 -0.17 -0.03 0.04 -0.01 6 1 0.03 0.00 -0.02 0.23 0.56 0.17 0.03 0.04 0.01 7 6 -0.01 -0.01 -0.02 0.00 0.01 0.01 -0.01 -0.06 -0.04 8 6 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.06 0.04 9 1 -0.17 -0.01 -0.20 0.05 -0.01 0.02 -0.21 0.02 -0.30 10 1 -0.17 0.01 -0.20 -0.05 -0.01 -0.02 0.21 0.02 0.30 11 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 12 1 0.19 0.35 0.16 0.04 0.03 0.05 -0.11 -0.21 -0.07 13 1 0.25 0.39 0.14 0.02 0.01 0.01 -0.15 -0.22 -0.10 14 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 15 1 0.19 -0.35 0.16 -0.04 0.03 -0.05 0.11 -0.21 0.07 16 1 0.25 -0.39 0.14 -0.02 0.01 -0.01 0.15 -0.22 0.10 17 1 -0.02 0.04 -0.04 0.01 -0.08 0.05 -0.07 0.39 -0.22 18 1 -0.02 -0.04 -0.03 -0.01 -0.08 -0.05 0.07 0.39 0.22 19 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 -0.01 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 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4279 1391.4930 1403.8563 Red. masses -- 1.1132 8.0415 1.4304 Frc consts -- 1.2698 9.1738 1.6610 IR Inten -- 2.6588 207.5861 10.5854 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 2 6 0.01 -0.02 0.01 0.00 0.01 0.01 0.02 -0.04 0.00 3 6 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 0.04 0.00 4 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 5 1 0.03 -0.02 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 6 1 -0.03 -0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 7 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 8 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 9 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 10 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 11 6 -0.03 0.05 -0.02 0.02 0.01 0.01 -0.08 -0.08 -0.05 12 1 0.07 -0.25 0.41 -0.02 0.07 -0.13 0.11 -0.17 0.42 13 1 0.44 -0.24 -0.08 -0.14 0.05 0.01 0.48 -0.12 -0.03 14 6 0.03 0.05 0.02 0.02 0.00 0.01 -0.08 0.08 -0.05 15 1 -0.07 -0.25 -0.41 -0.02 -0.09 -0.15 0.11 0.17 0.42 16 1 -0.44 -0.24 0.08 -0.17 -0.07 0.02 0.48 0.12 -0.03 17 1 0.01 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 18 1 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 19 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 20 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 21 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.28 0.00 -0.19 -0.01 0.00 -0.01 23 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2540 1441.4079 1480.0313 Red. masses -- 2.1084 2.3168 5.6589 Frc consts -- 2.4636 2.8360 7.3034 IR Inten -- 1.5025 3.1203 98.2252 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.37 0.04 2 6 -0.03 0.05 -0.01 0.07 -0.08 0.04 0.15 0.06 0.07 3 6 -0.03 -0.05 -0.01 -0.07 -0.08 -0.04 0.15 -0.06 0.07 4 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.37 0.04 5 1 -0.02 0.01 0.00 0.00 -0.01 0.01 0.43 0.07 0.01 6 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 0.43 -0.07 0.01 7 6 0.00 0.01 0.00 0.01 0.05 0.04 -0.04 -0.14 -0.08 8 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 -0.04 0.14 -0.08 9 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 -0.12 -0.01 0.11 10 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.06 -0.12 0.01 0.11 11 6 0.03 0.21 0.02 0.14 0.11 0.11 -0.05 0.00 -0.02 12 1 -0.05 -0.34 0.24 -0.17 -0.30 -0.19 -0.13 -0.16 -0.09 13 1 0.21 -0.37 -0.16 -0.26 -0.35 -0.10 -0.08 -0.10 -0.05 14 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 -0.05 0.00 -0.02 15 1 -0.05 0.34 0.24 0.17 -0.30 0.19 -0.13 0.16 -0.09 16 1 0.21 0.37 -0.16 0.26 -0.35 0.10 -0.08 0.10 -0.05 17 1 0.00 -0.07 0.03 0.03 -0.24 0.13 -0.05 0.06 -0.01 18 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 -0.05 -0.06 -0.01 19 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 20 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 22 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 49 50 51 A A A Frequencies -- 1544.9473 1672.4680 1695.3397 Red. masses -- 4.5391 9.5411 8.4342 Frc consts -- 6.3833 15.7240 14.2827 IR Inten -- 2.8000 13.5474 18.2356 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.01 0.33 -0.03 -0.02 -0.01 0.00 2 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 0.21 0.13 0.34 3 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 -0.21 0.13 -0.34 4 6 0.01 0.06 0.00 0.01 -0.33 -0.03 0.02 0.00 0.00 5 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 0.05 0.01 -0.04 6 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 -0.05 0.01 0.04 7 6 -0.05 0.24 -0.11 0.07 0.43 0.17 -0.14 -0.19 -0.31 8 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 0.14 -0.19 0.31 9 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 0.11 0.15 0.08 10 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 -0.11 0.15 -0.08 11 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 0.07 0.01 0.06 12 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 0.03 0.01 0.04 13 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 0.14 0.05 0.04 14 6 -0.06 0.03 -0.06 0.03 0.01 0.01 -0.07 0.01 -0.06 15 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 -0.03 0.01 -0.04 16 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 -0.14 0.05 -0.04 17 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 0.04 0.30 0.00 18 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 -0.04 0.30 0.00 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 -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 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3528 2175.7832 2985.5568 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1668 35.9182 5.7043 IR Inten -- 616.7979 199.8047 0.5082 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 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 0.00 0.00 0.00 4 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 5 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 6 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 10 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 12 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 -0.20 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 15 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 0.20 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 20 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 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 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0748 3078.3921 3079.2803 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2912 6.3383 2.0285 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 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 -0.02 0.03 -0.03 12 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 0.36 -0.13 -0.18 13 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 -0.04 -0.18 0.54 14 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 0.02 0.03 0.03 15 1 0.51 0.20 -0.21 0.34 0.12 -0.17 -0.36 -0.13 0.17 16 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 0.04 -0.18 -0.53 17 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4651 3165.4327 3179.5174 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6877 10.5026 46.0221 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 0.01 -0.05 -0.01 -0.01 0.05 0.01 0.00 -0.01 0.00 3 6 -0.01 -0.05 0.01 -0.01 -0.05 0.01 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 6 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 7 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.02 -0.03 0.04 8 6 0.01 0.01 0.01 0.01 0.00 0.01 -0.02 -0.03 -0.04 9 1 0.09 0.67 -0.07 0.10 0.67 -0.07 0.02 0.16 -0.02 10 1 -0.10 0.68 0.07 0.09 -0.66 -0.07 -0.02 0.16 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 -0.07 -0.08 -0.12 -0.08 -0.10 -0.14 0.31 0.35 0.51 18 1 0.07 -0.08 0.12 -0.08 0.10 -0.14 -0.31 0.35 -0.51 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8871 3220.1746 3226.9850 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8727 52.8128 86.2504 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 5 1 -0.01 -0.02 -0.02 0.28 0.42 0.50 0.27 0.41 0.50 6 1 -0.01 0.02 -0.02 -0.27 0.42 -0.50 0.27 -0.42 0.50 7 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 -0.18 0.02 0.00 0.02 0.00 0.00 -0.02 0.00 10 1 -0.03 0.18 0.02 0.00 0.02 0.00 0.00 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.30 -0.34 -0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 18 1 -0.30 0.34 -0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.841632103.244222772.50573 X 0.99984 0.00000 0.01763 Y 0.00000 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85807 0.65094 1 imaginary frequencies ignored. Zero-point vibrational energy 485713.6 (Joules/Mol) 116.08835 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.83 160.76 163.45 239.37 270.52 (Kelvin) 319.07 347.38 489.67 564.42 643.89 708.43 790.83 839.09 864.11 975.27 1004.76 1053.64 1112.67 1151.47 1153.63 1265.64 1288.87 1401.37 1411.08 1414.17 1431.80 1523.30 1525.66 1541.46 1574.11 1582.00 1582.22 1676.84 1684.43 1700.65 1728.74 1732.43 1739.39 1784.70 1879.82 1921.74 2001.95 2002.05 2019.83 2026.16 2073.86 2129.43 2222.83 2406.31 2439.21 3020.50 3130.46 4295.54 4327.94 4429.11 4430.39 4552.95 4554.35 4574.61 4589.53 4633.11 4642.91 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 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 99.504 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.562 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 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 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340259D-68 -68.468190 -157.653834 Total V=0 0.421754D+17 16.625059 38.280612 Vib (Bot) 0.351856D-82 -82.453635 -189.856512 Vib (Bot) 1 0.330648D+01 0.519365 1.195883 Vib (Bot) 2 0.183230D+01 0.262996 0.605572 Vib (Bot) 3 0.180150D+01 0.255634 0.588619 Vib (Bot) 4 0.121272D+01 0.083759 0.192862 Vib (Bot) 5 0.106523D+01 0.027444 0.063191 Vib (Bot) 6 0.891284D+00 -0.049984 -0.115092 Vib (Bot) 7 0.811592D+00 -0.090662 -0.208758 Vib (Bot) 8 0.545480D+00 -0.263221 -0.606089 Vib (Bot) 9 0.456898D+00 -0.340181 -0.783295 Vib (Bot) 10 0.383961D+00 -0.415713 -0.957214 Vib (Bot) 11 0.336039D+00 -0.473611 -1.090529 Vib (Bot) 12 0.285604D+00 -0.544235 -1.253147 Vib (Bot) 13 0.260452D+00 -0.584273 -1.345338 Vib (Bot) 14 0.248475D+00 -0.604718 -1.392415 Vib (V=0) 0.436128D+03 2.639614 6.077935 Vib (V=0) 1 0.384407D+01 0.584791 1.346531 Vib (V=0) 2 0.239929D+01 0.380084 0.875175 Vib (V=0) 3 0.236960D+01 0.374675 0.862721 Vib (V=0) 4 0.181175D+01 0.258097 0.594291 Vib (V=0) 5 0.167674D+01 0.224466 0.516851 Vib (V=0) 6 0.152195D+01 0.182401 0.419994 Vib (V=0) 7 0.145325D+01 0.162340 0.373801 Vib (V=0) 8 0.123997D+01 0.093409 0.215083 Vib (V=0) 9 0.117732D+01 0.070893 0.163236 Vib (V=0) 10 0.113042D+01 0.053239 0.122587 Vib (V=0) 11 0.110243D+01 0.042351 0.097517 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026847 0.061818 Vib (V=0) 14 0.105834D+01 0.024624 0.056698 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103545D+07 6.015129 13.850347 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000054 -0.000006817 -0.000003437 2 6 -0.000012341 -0.000001670 0.000002856 3 6 -0.000019440 0.000007273 -0.000001589 4 6 -0.000003002 0.000005368 0.000003963 5 1 -0.000002837 0.000002225 0.000004564 6 1 0.000000600 0.000000733 -0.000000790 7 6 0.000010557 0.000001280 -0.000002392 8 6 0.000017002 -0.000005794 -0.000003025 9 1 -0.000000853 0.000000234 0.000000734 10 1 0.000001093 -0.000001764 -0.000001528 11 6 0.000006556 -0.000004056 0.000002769 12 1 -0.000000676 0.000000244 -0.000000004 13 1 0.000002093 -0.000003414 0.000000386 14 6 -0.000001398 0.000000949 -0.000005320 15 1 0.000000258 -0.000000027 0.000000295 16 1 -0.000000498 0.000000793 -0.000000850 17 1 0.000000116 0.000000650 0.000000255 18 1 0.000000184 -0.000000402 -0.000000285 19 6 0.000003118 0.000000613 0.000000433 20 6 0.000002130 0.000003567 0.000004035 21 8 -0.000000778 -0.000000806 0.000002146 22 8 -0.000001567 -0.000000386 -0.000001929 23 8 -0.000000372 0.000001209 -0.000001288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019440 RMS 0.000004471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016836 RMS 0.000001950 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06272 0.00105 0.00346 0.00627 0.00779 Eigenvalues --- 0.01015 0.01130 0.01145 0.01356 0.01585 Eigenvalues --- 0.01672 0.02013 0.02324 0.02498 0.02733 Eigenvalues --- 0.02841 0.02875 0.03238 0.03423 0.03471 Eigenvalues --- 0.03743 0.03812 0.04077 0.04155 0.04821 Eigenvalues --- 0.05034 0.05242 0.05430 0.06245 0.07838 Eigenvalues --- 0.08475 0.08598 0.10439 0.11040 0.11110 Eigenvalues --- 0.12255 0.13804 0.15771 0.16515 0.23478 Eigenvalues --- 0.27866 0.29830 0.30893 0.31690 0.33617 Eigenvalues --- 0.33963 0.34290 0.35163 0.35311 0.36184 Eigenvalues --- 0.36925 0.37122 0.37268 0.38860 0.39393 Eigenvalues --- 0.40006 0.41461 0.49424 0.53500 0.60332 Eigenvalues --- 0.67027 1.17462 1.18311 Eigenvectors required to have negative eigenvalues: R1 R8 R2 R15 R5 1 0.57075 0.53342 -0.14132 0.12524 -0.12427 R9 D55 D18 D31 D16 1 -0.12394 -0.12036 0.12017 0.11994 -0.11921 Angle between quadratic step and forces= 72.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08636 -0.00001 0.00000 -0.00004 -0.00004 4.08632 R2 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R3 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R4 2.81425 0.00000 0.00000 -0.00001 -0.00001 2.81424 R5 2.63250 -0.00001 0.00000 -0.00002 -0.00002 2.63249 R6 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R7 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R8 4.08641 0.00000 0.00000 -0.00009 -0.00009 4.08632 R9 2.63251 -0.00002 0.00000 -0.00003 -0.00003 2.63249 R10 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R11 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R12 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R13 5.14246 0.00000 0.00000 0.00002 0.00002 5.14247 R14 2.81423 0.00000 0.00000 0.00000 0.00000 2.81424 R15 2.64041 0.00000 0.00000 -0.00001 -0.00001 2.64040 R16 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R17 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R18 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R19 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R20 2.87797 0.00000 0.00000 0.00002 0.00002 2.87799 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R25 2.66254 0.00000 0.00000 0.00001 0.00001 2.66255 R26 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 1.87760 0.00000 0.00000 -0.00003 -0.00003 1.87757 A2 1.54676 0.00000 0.00000 -0.00005 -0.00005 1.54671 A3 1.74571 0.00000 0.00000 0.00001 0.00001 1.74572 A4 2.20169 0.00000 0.00000 0.00002 0.00002 2.20170 A5 1.86746 0.00000 0.00000 0.00001 0.00001 1.86748 A6 2.10328 0.00000 0.00000 0.00000 0.00000 2.10329 A7 1.68862 0.00000 0.00000 -0.00001 -0.00001 1.68861 A8 1.71111 0.00000 0.00000 -0.00001 -0.00001 1.71110 A9 1.65524 0.00000 0.00000 -0.00004 -0.00004 1.65520 A10 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A11 2.09301 0.00000 0.00000 0.00002 0.00002 2.09302 A12 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A13 1.68863 0.00000 0.00000 -0.00002 -0.00002 1.68861 A14 1.71106 0.00000 0.00000 0.00004 0.00004 1.71110 A15 1.65521 0.00000 0.00000 -0.00001 -0.00001 1.65520 A16 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A17 2.09301 0.00000 0.00000 0.00002 0.00002 2.09302 A18 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A19 1.87754 0.00000 0.00000 0.00004 0.00004 1.87757 A20 2.20173 0.00000 0.00000 -0.00002 -0.00002 2.20170 A21 1.73319 0.00000 0.00000 0.00005 0.00005 1.73324 A22 1.86748 0.00000 0.00000 -0.00001 -0.00001 1.86748 A23 1.54668 0.00000 0.00000 0.00004 0.00004 1.54671 A24 1.74574 0.00000 0.00000 -0.00002 -0.00002 1.74572 A25 0.91689 0.00000 0.00000 0.00000 0.00000 0.91689 A26 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A27 2.54948 0.00000 0.00000 -0.00003 -0.00003 2.54945 A28 2.06326 0.00000 0.00000 0.00001 0.00001 2.06326 A29 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A30 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10013 A31 2.06326 0.00000 0.00000 0.00001 0.00001 2.06326 A32 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A33 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10013 A34 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A35 1.92131 0.00000 0.00000 0.00000 0.00000 1.92130 A36 1.98202 0.00000 0.00000 -0.00002 -0.00002 1.98199 A37 1.85770 0.00000 0.00000 0.00000 0.00000 1.85771 A38 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90377 A39 1.91887 0.00000 0.00000 0.00003 0.00003 1.91890 A40 1.36909 0.00000 0.00000 -0.00005 -0.00005 1.36904 A41 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A42 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A43 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A44 1.90379 0.00000 0.00000 -0.00001 -0.00001 1.90377 A45 1.91889 0.00000 0.00000 0.00001 0.00001 1.91890 A46 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A47 2.35204 0.00000 0.00000 0.00000 0.00000 2.35203 A48 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A49 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A50 1.90273 0.00000 0.00000 0.00000 0.00000 1.90272 A51 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A52 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A53 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 -1.00401 0.00000 0.00000 -0.00001 -0.00001 -1.00402 D2 -3.12726 0.00000 0.00000 -0.00001 -0.00001 -3.12728 D3 1.10674 0.00000 0.00000 0.00000 0.00000 1.10674 D4 3.05065 0.00000 0.00000 0.00000 0.00000 3.05064 D5 0.92740 0.00000 0.00000 -0.00001 -0.00001 0.92739 D6 -1.12179 0.00000 0.00000 0.00000 0.00000 -1.12178 D7 0.94298 0.00000 0.00000 0.00000 0.00000 0.94299 D8 -1.18027 0.00000 0.00000 -0.00001 -0.00001 -1.18027 D9 3.05374 0.00000 0.00000 0.00001 0.00001 3.05374 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -1.77223 0.00000 0.00000 -0.00005 -0.00005 -1.77228 D12 1.86266 0.00000 0.00000 0.00000 0.00000 1.86265 D13 1.77235 0.00000 0.00000 -0.00007 -0.00007 1.77228 D14 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D15 0.87164 0.00000 0.00000 -0.00008 -0.00008 0.87156 D16 -2.64817 0.00000 0.00000 -0.00008 -0.00008 -2.64825 D17 -1.86266 0.00000 0.00000 0.00001 0.00001 -1.86265 D18 2.64831 0.00000 0.00000 -0.00006 -0.00006 2.64825 D19 -2.76337 0.00000 0.00000 -0.00001 -0.00001 -2.76338 D20 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D21 -1.94922 0.00000 0.00000 0.00001 0.00001 -1.94921 D22 1.20252 0.00000 0.00000 0.00002 0.00002 1.20254 D23 0.00567 0.00000 0.00000 -0.00001 -0.00001 0.00566 D24 -3.12578 0.00000 0.00000 0.00000 0.00000 -3.12578 D25 2.68729 0.00000 0.00000 0.00006 0.00006 2.68735 D26 -0.44416 0.00000 0.00000 0.00008 0.00008 -0.44409 D27 1.14986 0.00000 0.00000 0.00000 0.00000 1.14986 D28 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D29 2.95360 0.00000 0.00000 -0.00002 -0.00002 2.95357 D30 -0.01843 0.00000 0.00000 -0.00002 -0.00002 -0.01845 D31 -0.58782 0.00000 0.00000 0.00005 0.00005 -0.58778 D32 2.72334 0.00000 0.00000 0.00005 0.00005 2.72339 D33 -1.19440 0.00000 0.00000 -0.00006 -0.00006 -1.19446 D34 2.98174 0.00000 0.00000 -0.00005 -0.00005 2.98168 D35 0.96553 0.00000 0.00000 -0.00005 -0.00005 0.96548 D36 0.56230 0.00000 0.00000 -0.00009 -0.00009 0.56220 D37 -1.54476 0.00000 0.00000 -0.00009 -0.00009 -1.54484 D38 2.72222 0.00000 0.00000 -0.00008 -0.00008 2.72214 D39 -2.96477 0.00000 0.00000 -0.00002 -0.00002 -2.96480 D40 1.21136 0.00000 0.00000 -0.00002 -0.00002 1.21134 D41 -0.80485 0.00000 0.00000 -0.00001 -0.00001 -0.80486 D42 1.00403 0.00000 0.00000 -0.00001 -0.00001 1.00402 D43 -3.05063 0.00000 0.00000 -0.00001 -0.00001 -3.05064 D44 -0.94298 0.00000 0.00000 0.00000 0.00000 -0.94299 D45 3.12730 0.00000 0.00000 -0.00002 -0.00002 3.12728 D46 -0.92737 0.00000 0.00000 -0.00002 -0.00002 -0.92739 D47 1.18028 0.00000 0.00000 -0.00001 -0.00001 1.18027 D48 -1.10671 0.00000 0.00000 -0.00002 -0.00002 -1.10674 D49 1.12181 0.00000 0.00000 -0.00003 -0.00003 1.12178 D50 -3.05373 0.00000 0.00000 -0.00002 -0.00002 -3.05374 D51 -1.14986 0.00000 0.00000 -0.00001 -0.00001 -1.14986 D52 1.82215 0.00000 0.00000 0.00002 0.00002 1.82216 D53 -2.95354 0.00000 0.00000 -0.00003 -0.00003 -2.95357 D54 0.01846 0.00000 0.00000 -0.00001 -0.00001 0.01845 D55 0.58780 0.00000 0.00000 -0.00002 -0.00002 0.58778 D56 -2.72339 0.00000 0.00000 0.00000 0.00000 -2.72339 D57 -2.98161 0.00000 0.00000 -0.00007 -0.00007 -2.98168 D58 -0.96541 0.00000 0.00000 -0.00007 -0.00007 -0.96548 D59 1.19450 0.00000 0.00000 -0.00005 -0.00005 1.19446 D60 1.54489 0.00000 0.00000 -0.00005 -0.00005 1.54484 D61 -2.72210 0.00000 0.00000 -0.00005 -0.00005 -2.72214 D62 -0.56218 0.00000 0.00000 -0.00002 -0.00002 -0.56220 D63 -1.21131 0.00000 0.00000 -0.00004 -0.00004 -1.21134 D64 0.80489 0.00000 0.00000 -0.00003 -0.00003 0.80486 D65 2.96481 0.00000 0.00000 -0.00001 -0.00001 2.96480 D66 1.24584 0.00000 0.00000 -0.00004 -0.00004 1.24581 D67 -2.78813 0.00000 0.00000 -0.00011 -0.00011 -2.78824 D68 -1.21069 0.00000 0.00000 -0.00009 -0.00009 -1.21077 D69 3.12571 0.00000 0.00000 0.00007 0.00007 3.12578 D70 -0.00568 0.00000 0.00000 0.00002 0.00002 -0.00566 D71 -1.20264 0.00000 0.00000 0.00010 0.00010 -1.20254 D72 1.94916 0.00000 0.00000 0.00005 0.00005 1.94921 D73 0.44396 0.00000 0.00000 0.00013 0.00013 0.44409 D74 -2.68743 0.00000 0.00000 0.00008 0.00008 -2.68735 D75 -0.72732 0.00000 0.00000 0.00013 0.00013 -0.72719 D76 2.42447 0.00000 0.00000 0.00008 0.00008 2.42456 D77 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D78 -2.97273 0.00000 0.00000 -0.00001 -0.00001 -2.97273 D79 2.97272 0.00000 0.00000 0.00002 0.00002 2.97273 D80 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D81 0.72692 0.00000 0.00000 0.00003 0.00003 0.72695 D82 2.75429 0.00000 0.00000 0.00003 0.00003 2.75432 D83 -1.46927 0.00000 0.00000 0.00004 0.00004 -1.46923 D84 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D85 2.09096 0.00000 0.00000 0.00008 0.00008 2.09103 D86 -2.16131 0.00000 0.00000 0.00007 0.00007 -2.16125 D87 -2.09113 0.00000 0.00000 0.00010 0.00010 -2.09103 D88 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D89 2.03082 0.00000 0.00000 0.00009 0.00009 2.03091 D90 2.16117 0.00000 0.00000 0.00008 0.00008 2.16125 D91 -2.03098 0.00000 0.00000 0.00008 0.00008 -2.03091 D92 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D93 0.00924 0.00000 0.00000 -0.00003 -0.00003 0.00921 D94 -3.12428 0.00000 0.00000 -0.00007 -0.00007 -3.12435 D95 -0.00923 0.00000 0.00000 0.00003 0.00003 -0.00921 D96 3.12433 0.00000 0.00000 0.00001 0.00001 3.12435 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000197 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-2.144656D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1624 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4085 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,20) 1.4892 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3931 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1024 -DE/DX = 0.0 ! ! R7 R(2,14) 1.4905 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1624 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3931 -DE/DX = 0.0 ! ! R10 R(3,9) 1.1024 -DE/DX = 0.0 ! ! R11 R(3,11) 1.4905 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0929 -DE/DX = 0.0 ! ! R13 R(4,13) 2.7213 -DE/DX = 0.0 ! ! R14 R(4,19) 1.4892 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3972 -DE/DX = 0.0 ! ! R16 R(7,18) 1.1006 -DE/DX = 0.0 ! ! R17 R(8,17) 1.1006 -DE/DX = 0.0 ! ! R18 R(11,12) 1.1261 -DE/DX = 0.0 ! ! R19 R(11,13) 1.1224 -DE/DX = 0.0 ! ! R20 R(11,14) 1.523 -DE/DX = 0.0 ! ! R21 R(14,15) 1.1261 -DE/DX = 0.0 ! ! R22 R(14,16) 1.1224 -DE/DX = 0.0 ! ! R23 R(19,21) 1.2206 -DE/DX = 0.0 ! ! R24 R(19,22) 1.409 -DE/DX = 0.0 ! ! R25 R(20,22) 1.409 -DE/DX = 0.0 ! ! R26 R(20,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.5785 -DE/DX = 0.0 ! ! A2 A(2,1,5) 88.623 -DE/DX = 0.0 ! ! A3 A(2,1,20) 100.0217 -DE/DX = 0.0 ! ! A4 A(4,1,5) 126.1473 -DE/DX = 0.0 ! ! A5 A(4,1,20) 106.9978 -DE/DX = 0.0 ! ! A6 A(5,1,20) 120.5093 -DE/DX = 0.0 ! ! A7 A(1,2,7) 96.7509 -DE/DX = 0.0 ! ! A8 A(1,2,10) 98.0394 -DE/DX = 0.0 ! ! A9 A(1,2,14) 94.8382 -DE/DX = 0.0 ! ! A10 A(7,2,10) 119.972 -DE/DX = 0.0 ! ! A11 A(7,2,14) 119.9206 -DE/DX = 0.0 ! ! A12 A(10,2,14) 116.2574 -DE/DX = 0.0 ! ! A13 A(4,3,8) 96.7514 -DE/DX = 0.0 ! ! A14 A(4,3,9) 98.0365 -DE/DX = 0.0 ! ! A15 A(4,3,11) 94.8364 -DE/DX = 0.0 ! ! A16 A(8,3,9) 119.9735 -DE/DX = 0.0 ! ! A17 A(8,3,11) 119.9204 -DE/DX = 0.0 ! ! A18 A(9,3,11) 116.2578 -DE/DX = 0.0 ! ! A19 A(1,4,3) 107.575 -DE/DX = 0.0 ! ! A20 A(1,4,6) 126.1496 -DE/DX = 0.0 ! ! A21 A(1,4,13) 99.3042 -DE/DX = 0.0 ! ! A22 A(1,4,19) 106.9989 -DE/DX = 0.0 ! ! A23 A(3,4,6) 88.618 -DE/DX = 0.0 ! ! A24 A(3,4,19) 100.0234 -DE/DX = 0.0 ! ! A25 A(6,4,13) 52.5341 -DE/DX = 0.0 ! ! A26 A(6,4,19) 120.5095 -DE/DX = 0.0 ! ! A27 A(13,4,19) 146.0745 -DE/DX = 0.0 ! ! A28 A(2,7,8) 118.2161 -DE/DX = 0.0 ! ! A29 A(2,7,18) 120.7315 -DE/DX = 0.0 ! ! A30 A(8,7,18) 120.3286 -DE/DX = 0.0 ! ! A31 A(3,8,7) 118.216 -DE/DX = 0.0 ! ! A32 A(3,8,17) 120.7313 -DE/DX = 0.0 ! ! A33 A(7,8,17) 120.3287 -DE/DX = 0.0 ! ! A34 A(3,11,12) 107.4561 -DE/DX = 0.0 ! ! A35 A(3,11,13) 110.0828 -DE/DX = 0.0 ! ! A36 A(3,11,14) 113.5612 -DE/DX = 0.0 ! ! A37 A(12,11,13) 106.4385 -DE/DX = 0.0 ! ! A38 A(12,11,14) 109.0787 -DE/DX = 0.0 ! ! A39 A(13,11,14) 109.9429 -DE/DX = 0.0 ! ! A40 A(4,13,11) 78.4429 -DE/DX = 0.0 ! ! A41 A(2,14,11) 113.5591 -DE/DX = 0.0 ! ! A42 A(2,14,15) 107.456 -DE/DX = 0.0 ! ! A43 A(2,14,16) 110.083 -DE/DX = 0.0 ! ! A44 A(11,14,15) 109.079 -DE/DX = 0.0 ! ! A45 A(11,14,16) 109.9443 -DE/DX = 0.0 ! ! A46 A(15,14,16) 106.439 -DE/DX = 0.0 ! ! A47 A(4,19,21) 134.7618 -DE/DX = 0.0 ! ! A48 A(4,19,22) 109.0178 -DE/DX = 0.0 ! ! A49 A(21,19,22) 116.2182 -DE/DX = 0.0 ! ! A50 A(1,20,22) 109.0182 -DE/DX = 0.0 ! ! A51 A(1,20,23) 134.7614 -DE/DX = 0.0 ! ! A52 A(22,20,23) 116.2183 -DE/DX = 0.0 ! ! A53 A(19,22,20) 107.9644 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.5258 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -179.1791 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 63.4113 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 174.7892 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) 53.136 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -64.2736 -DE/DX = 0.0 ! ! D7 D(20,1,2,7) 54.029 -DE/DX = 0.0 ! ! D8 D(20,1,2,10) -67.6242 -DE/DX = 0.0 ! ! D9 D(20,1,2,14) 174.9662 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0006 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -101.5411 -DE/DX = 0.0 ! ! D12 D(2,1,4,19) 106.7223 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 101.5481 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0077 -DE/DX = 0.0 ! ! D15 D(5,1,4,13) 49.9412 -DE/DX = 0.0 ! ! D16 D(5,1,4,19) -151.729 -DE/DX = 0.0 ! ! D17 D(20,1,4,3) -106.7226 -DE/DX = 0.0 ! ! D18 D(20,1,4,6) 151.737 -DE/DX = 0.0 ! ! D19 D(20,1,4,13) -158.3294 -DE/DX = 0.0 ! ! D20 D(20,1,4,19) 0.0003 -DE/DX = 0.0 ! ! D21 D(2,1,20,22) -111.682 -DE/DX = 0.0 ! ! D22 D(2,1,20,23) 68.899 -DE/DX = 0.0 ! ! D23 D(4,1,20,22) 0.3251 -DE/DX = 0.0 ! ! D24 D(4,1,20,23) -179.0939 -DE/DX = 0.0 ! ! D25 D(5,1,20,22) 153.9703 -DE/DX = 0.0 ! ! D26 D(5,1,20,23) -25.4486 -DE/DX = 0.0 ! ! D27 D(1,2,7,8) 65.8824 -DE/DX = 0.0 ! ! D28 D(1,2,7,18) -104.4022 -DE/DX = 0.0 ! ! D29 D(10,2,7,8) 169.2287 -DE/DX = 0.0 ! ! D30 D(10,2,7,18) -1.0559 -DE/DX = 0.0 ! ! D31 D(14,2,7,8) -33.6797 -DE/DX = 0.0 ! ! D32 D(14,2,7,18) 156.0357 -DE/DX = 0.0 ! ! D33 D(1,2,14,11) -68.4338 -DE/DX = 0.0 ! ! D34 D(1,2,14,15) 170.8409 -DE/DX = 0.0 ! ! D35 D(1,2,14,16) 55.3207 -DE/DX = 0.0 ! ! D36 D(7,2,14,11) 32.2172 -DE/DX = 0.0 ! ! D37 D(7,2,14,15) -88.5081 -DE/DX = 0.0 ! ! D38 D(7,2,14,16) 155.9717 -DE/DX = 0.0 ! ! D39 D(10,2,14,11) -169.8689 -DE/DX = 0.0 ! ! D40 D(10,2,14,15) 69.4058 -DE/DX = 0.0 ! ! D41 D(10,2,14,16) -46.1144 -DE/DX = 0.0 ! ! D42 D(8,3,4,1) 57.5267 -DE/DX = 0.0 ! ! D43 D(8,3,4,6) -174.7884 -DE/DX = 0.0 ! ! D44 D(8,3,4,19) -54.0289 -DE/DX = 0.0 ! ! D45 D(9,3,4,1) 179.1809 -DE/DX = 0.0 ! ! D46 D(9,3,4,6) -53.1342 -DE/DX = 0.0 ! ! D47 D(9,3,4,19) 67.6253 -DE/DX = 0.0 ! ! D48 D(11,3,4,1) -63.41 -DE/DX = 0.0 ! ! D49 D(11,3,4,6) 64.2749 -DE/DX = 0.0 ! ! D50 D(11,3,4,19) -174.9656 -DE/DX = 0.0 ! ! D51 D(4,3,8,7) -65.8819 -DE/DX = 0.0 ! ! D52 D(4,3,8,17) 104.4012 -DE/DX = 0.0 ! ! D53 D(9,3,8,7) -169.2255 -DE/DX = 0.0 ! ! D54 D(9,3,8,17) 1.0577 -DE/DX = 0.0 ! ! D55 D(11,3,8,7) 33.6783 -DE/DX = 0.0 ! ! D56 D(11,3,8,17) -156.0386 -DE/DX = 0.0 ! ! D57 D(4,3,11,12) -170.8337 -DE/DX = 0.0 ! ! D58 D(4,3,11,13) -55.3141 -DE/DX = 0.0 ! ! D59 D(4,3,11,14) 68.44 -DE/DX = 0.0 ! ! D60 D(8,3,11,12) 88.5158 -DE/DX = 0.0 ! ! D61 D(8,3,11,13) -155.9646 -DE/DX = 0.0 ! ! D62 D(8,3,11,14) -32.2105 -DE/DX = 0.0 ! ! D63 D(9,3,11,12) -69.4027 -DE/DX = 0.0 ! ! D64 D(9,3,11,13) 46.1169 -DE/DX = 0.0 ! ! D65 D(9,3,11,14) 169.8709 -DE/DX = 0.0 ! ! D66 D(1,4,13,11) 71.3816 -DE/DX = 0.0 ! ! D67 D(6,4,13,11) -159.7482 -DE/DX = 0.0 ! ! D68 D(19,4,13,11) -69.3673 -DE/DX = 0.0 ! ! D69 D(1,4,19,21) 179.0897 -DE/DX = 0.0 ! ! D70 D(1,4,19,22) -0.3256 -DE/DX = 0.0 ! ! D71 D(3,4,19,21) -68.9059 -DE/DX = 0.0 ! ! D72 D(3,4,19,22) 111.6787 -DE/DX = 0.0 ! ! D73 D(6,4,19,21) 25.4369 -DE/DX = 0.0 ! ! D74 D(6,4,19,22) -153.9785 -DE/DX = 0.0 ! ! D75 D(13,4,19,21) -41.6726 -DE/DX = 0.0 ! ! D76 D(13,4,19,22) 138.9121 -DE/DX = 0.0 ! ! D77 D(2,7,8,3) -0.001 -DE/DX = 0.0 ! ! D78 D(2,7,8,17) -170.3247 -DE/DX = 0.0 ! ! D79 D(18,7,8,3) 170.3241 -DE/DX = 0.0 ! ! D80 D(18,7,8,17) 0.0005 -DE/DX = 0.0 ! ! D81 D(3,11,13,4) 41.6492 -DE/DX = 0.0 ! ! D82 D(12,11,13,4) 157.8091 -DE/DX = 0.0 ! ! D83 D(14,11,13,4) -84.1831 -DE/DX = 0.0 ! ! D84 D(3,11,14,2) -0.0043 -DE/DX = 0.0 ! ! D85 D(3,11,14,15) 119.8029 -DE/DX = 0.0 ! ! D86 D(3,11,14,16) -123.8342 -DE/DX = 0.0 ! ! D87 D(12,11,14,2) -119.8128 -DE/DX = 0.0 ! ! D88 D(12,11,14,15) -0.0056 -DE/DX = 0.0 ! ! D89 D(12,11,14,16) 116.3573 -DE/DX = 0.0 ! ! D90 D(13,11,14,2) 123.826 -DE/DX = 0.0 ! ! D91 D(13,11,14,15) -116.3668 -DE/DX = 0.0 ! ! D92 D(13,11,14,16) -0.004 -DE/DX = 0.0 ! ! D93 D(4,19,22,20) 0.5292 -DE/DX = 0.0 ! ! D94 D(21,19,22,20) -179.008 -DE/DX = 0.0 ! ! D95 D(1,20,22,19) -0.529 -DE/DX = 0.0 ! ! D96 D(23,20,22,19) 179.0111 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-274|Freq|RAM1|ZDO|C10H10O3|CIF110|14-Mar-2013|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Endo adduct tr ansition state||0,1|C,0.2881552777,6.7311527771,-2.730484921|C,-0.4235 993746,7.9987103424,-1.1296369268|C,0.0108348503,5.5296114061,-0.08875 834|C,0.5135697439,5.4499907815,-2.1904337237|H,1.0516697292,7.4817602 623,-2.9498744031|H,1.4833982344,5.0278047068,-1.9153286693|C,-1.52980 68854,7.224360859,-0.7871342073|C,-1.30619266,5.9534450912,-0.25135182 33|H,0.223898134,4.4771825919,0.1606484755|H,-0.5584959274,8.923769828 ,-1.7138284442|C,1.0723452134,6.5171761862,0.2570487452|H,1.1106989485 ,6.592591752,1.3799834475|H,2.0757043043,6.1349461393,-0.0700823235|C, 0.8285913445,7.9024616639,-0.3268750652|H,0.7490145905,8.6474955965,0. 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 20:55:39 2013.