Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6972. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_exo _2.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(calcall,qst2,noeigen) freq am1 geom=connectivity ------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1,27=202/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20,140=1/1,2,3; 4/5=5,16=3,35=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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1,27=202/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; --------------------------------------- TS opt+freq diels aldor exo product AM1 --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.99404 -0.67212 1.45745 C 1.07393 -1.28961 0.08995 C 2.35391 -0.76298 -0.57799 C 2.35386 0.76337 -0.57764 C 1.07375 1.2897 0.09032 C 0.99384 0.67178 1.45764 C -0.09352 -0.85005 -1.72872 C 0.51231 -1.22011 -3.06269 O 0.89823 -0.07972 -3.77308 C 0.56468 1.06407 -3.04194 C -0.05823 0.698 -1.71471 H 0.94781 -1.31568 2.34049 H 1.06475 -2.40701 0.1284 H 3.24178 -1.15103 -0.01769 H 2.41634 -1.15322 -1.62513 H 3.24164 1.15121 -0.01707 H 2.41652 1.15412 -1.62459 H 1.06442 2.40712 0.12906 H 0.94739 1.31503 2.34092 H -1.15605 -1.20311 -1.66869 O 0.74313 -2.28744 -3.60615 O 0.84406 2.12943 -3.56612 H -1.10354 1.09814 -1.64783 Add virtual bond connecting atoms C7 and C2 Dist= 4.17D+00. Add virtual bond connecting atoms C10 and H17 Dist= 4.41D+00. Add virtual bond connecting atoms C11 and C5 Dist= 4.18D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.34276 -0.672 -0.66072 C -1.12293 -1.2895 -0.03286 C -1.02821 -0.76286 1.40578 C -1.0282 0.76286 1.40577 C -1.12292 1.2895 -0.03288 C -2.34276 0.67199 -0.66073 C 0.08783 -0.77467 -0.82579 C 1.41133 -1.14302 -0.19683 O 2.14642 -0.00001 0.13315 C 1.41135 1.14301 -0.19682 C 0.08785 0.77469 -0.82579 H -3.13321 -1.31603 -1.05494 H -1.15052 -2.40721 -0.04723 H -1.89646 -1.15144 1.9953 H -0.09252 -1.15345 1.88292 H -1.89646 1.15144 1.99528 H -0.09252 1.15345 1.88291 H -1.15052 2.40721 -0.04725 H -3.13307 1.3162 -1.05492 H 0.05634 -1.18148 -1.86987 O 1.94984 -2.20872 0.05296 O 1.94987 2.20871 0.05299 H 0.05638 1.18151 -1.86987 Iteration 1 RMS(Cart)= 0.09331260 RMS(Int)= 0.47556964 Iteration 2 RMS(Cart)= 0.04018018 RMS(Int)= 0.46695258 Iteration 3 RMS(Cart)= 0.03520770 RMS(Int)= 0.45603095 Iteration 4 RMS(Cart)= 0.00754137 RMS(Int)= 0.45095638 Iteration 5 RMS(Cart)= 0.00364542 RMS(Int)= 0.44846265 Iteration 6 RMS(Cart)= 0.00185215 RMS(Int)= 0.44721008 Iteration 7 RMS(Cart)= 0.00095191 RMS(Int)= 0.44657354 Iteration 8 RMS(Cart)= 0.00049396 RMS(Int)= 0.44624710 Iteration 9 RMS(Cart)= 0.00025887 RMS(Int)= 0.44607837 Iteration 10 RMS(Cart)= 0.00014600 RMS(Int)= 0.44598508 Iteration 11 RMS(Cart)= 0.00010427 RMS(Int)= 0.44592277 Iteration 12 RMS(Cart)= 0.00007968 RMS(Int)= 0.44587810 Iteration 13 RMS(Cart)= 0.00006179 RMS(Int)= 0.44584485 Iteration 14 RMS(Cart)= 0.00004838 RMS(Int)= 0.44581952 Iteration 15 RMS(Cart)= 0.00003807 RMS(Int)= 0.44579994 Iteration 16 RMS(Cart)= 0.00003004 RMS(Int)= 0.44578466 Iteration 17 RMS(Cart)= 0.00002375 RMS(Int)= 0.44577267 Iteration 18 RMS(Cart)= 0.00001879 RMS(Int)= 0.44576323 Iteration 19 RMS(Cart)= 0.00001487 RMS(Int)= 0.44575577 Iteration 20 RMS(Cart)= 0.00001177 RMS(Int)= 0.44574988 Iteration 21 RMS(Cart)= 0.00000932 RMS(Int)= 0.44574522 Iteration 22 RMS(Cart)= 0.00000739 RMS(Int)= 0.44574153 Iteration 23 RMS(Cart)= 0.00000585 RMS(Int)= 0.44573860 Iteration 24 RMS(Cart)= 0.00000463 RMS(Int)= 0.44573629 Iteration 25 RMS(Cart)= 0.00000367 RMS(Int)= 0.44573446 Iteration 26 RMS(Cart)= 0.00000291 RMS(Int)= 0.44573301 Iteration 27 RMS(Cart)= 0.00000230 RMS(Int)= 0.44573186 Iteration 28 RMS(Cart)= 0.00000182 RMS(Int)= 0.44573095 Iteration 29 RMS(Cart)= 0.00000145 RMS(Int)= 0.44573022 Iteration 30 RMS(Cart)= 0.00000114 RMS(Int)= 0.44572965 Iteration 31 RMS(Cart)= 0.00000091 RMS(Int)= 0.44572920 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.44572884 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.44572856 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.44572833 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.44572815 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.44572801 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.44572790 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.44572781 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.44572774 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.44572769 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.8394 2.8398 0.0018 0.0003 2 2.5396 2.5381 0.0001 -0.0015 3 2.0667 2.0662 -0.0005 -0.0005 4 2.9042 2.8842 -0.0018 -0.0200 5 4.1676 3.5421 -0.6323 -0.6254 0.9891 6 2.1129 2.1129 0.0000 0.0000 7 2.8844 2.8501 -0.0006 -0.0343 8 2.1152 2.1150 -0.0002 -0.0002 9 2.1150 2.1163 0.0013 0.0013 10 2.9042 2.8913 -0.0018 -0.0129 11 2.1152 2.1150 -0.0002 -0.0002 12 2.1151 2.0997 0.0013 -0.0154 13 2.8395 2.8414 0.0018 0.0019 14 4.1787 3.5511 -0.6379 -0.6275 0.9837 15 2.1130 2.1130 0.0000 0.0000 16 2.0667 2.0662 -0.0005 -0.0005 17 2.8556 2.8555 -0.0002 -0.0001 18 2.9263 2.9598 0.0008 0.0336 19 2.1189 2.1186 -0.0003 -0.0003 20 2.6416 2.6451 0.0006 0.0035 21 2.3050 2.3051 0.0001 0.0001 22 2.6416 2.6436 0.0006 0.0020 23 2.8556 2.8704 -0.0002 0.0148 24 4.4101 4.6324 0.2199 0.2223 1.0105 25 2.3050 2.3051 0.0001 0.0001 26 2.1189 2.1186 -0.0003 -0.0003 27 1.9944 1.9967 -0.0004 0.0022 28 2.0889 2.0876 -0.0002 -0.0014 29 2.1998 2.1988 0.0005 -0.0010 30 1.8745 1.8607 0.0007 -0.0137 31 2.2659 2.0740 -0.2025 -0.1919 0.9479 32 1.9595 1.9699 0.0032 0.0104 33 1.5850 1.7604 0.1559 0.1754 1.1253 34 1.9436 1.9356 -0.0041 -0.0080 35 1.7959 1.8516 0.0651 0.0557 0.8559 36 1.9204 1.9309 0.0003 0.0105 37 1.9011 1.9008 0.0013 -0.0002 38 1.9109 1.9049 -0.0014 -0.0060 39 1.9247 1.9173 0.0003 -0.0074 40 1.9272 1.9289 -0.0002 0.0017 41 1.8789 1.8801 -0.0004 0.0012 42 1.9205 1.9324 0.0003 0.0119 43 1.9247 1.9152 0.0003 -0.0095 44 1.9272 1.9276 -0.0002 0.0004 45 1.9011 1.9040 0.0013 0.0029 46 1.9109 1.9006 -0.0014 -0.0103 47 1.8787 1.8832 -0.0003 0.0045 48 1.8744 1.8572 0.0007 -0.0172 49 1.5508 1.7367 0.1730 0.1859 1.0748 50 1.9436 1.9405 -0.0041 -0.0031 51 2.2212 2.0545 -0.1801 -0.1667 0.9256 52 1.9595 1.9701 0.0032 0.0106 53 1.8665 1.8902 0.0298 0.0237 0.7969 54 1.9945 1.9982 -0.0004 0.0037 55 2.1997 2.1981 0.0006 -0.0016 56 2.0890 2.0867 -0.0003 -0.0023 57 2.0566 1.9939 -0.0405 -0.0628 1.5494 58 1.7515 1.8175 0.0805 0.0660 0.8195 59 1.9766 1.9217 -0.0310 -0.0549 1.7698 60 1.8169 1.8133 0.0001 -0.0036 61 1.9284 1.9360 -0.0139 0.0076 -0.5430 62 1.9134 1.9775 0.0144 0.0641 4.4494 63 1.9385 1.9377 -0.0001 -0.0008 64 2.3233 2.2954 0.0010 -0.0280 65 2.0210 2.0359 -0.0008 0.0148 66 1.9133 1.9259 0.0001 0.0126 67 1.9386 1.9301 -0.0001 -0.0084 68 1.7314 1.7164 -0.0201 -0.0150 0.7469 69 2.0211 2.0251 -0.0009 0.0040 70 1.3725 1.4048 0.0112 0.0323 2.8810 71 2.3233 2.3203 0.0010 -0.0030 72 1.6164 1.5143 0.0219 -0.1021 -4.6683 73 1.8614 1.8750 0.0256 0.0136 0.5325 74 2.0276 1.9902 -0.0260 -0.0374 1.4380 75 1.9103 1.8958 0.0021 -0.0146 76 1.8169 1.8156 0.0001 -0.0013 77 1.9135 1.9603 0.0143 0.0468 3.2611 78 1.9286 1.9268 -0.0140 -0.0018 0.1318 79 2.1062 1.9073 -0.1961 -0.1990 1.0148 80 1.0063 1.0029 -0.0007 -0.0034 81 -0.8490 -0.9671 -0.0887 -0.1181 1.3319 82 -3.1348 3.1321 -0.0033 6.2669 83 -2.1299 -2.1194 0.0025 0.0105 84 2.2980 2.1938 -0.0855 -0.1042 1.2190 85 0.0123 0.0099 -0.0002 -0.0024 86 -0.0001 -0.0003 0.0001 -0.0001 87 -3.1357 -3.1212 0.0034 0.0146 88 3.1356 3.1205 -0.0033 -0.0150 89 0.0000 -0.0004 0.0000 -0.0003 90 -0.9608 -0.9601 0.0002 0.0007 91 1.1510 1.1489 0.0016 -0.0021 92 -3.0819 -3.0861 0.0011 -0.0042 93 1.3519 1.2167 -0.1524 -0.1352 0.8869 94 -2.8195 -2.9575 -0.1510 -0.1380 0.9138 95 -0.7692 -0.9092 -0.1515 -0.1400 0.9245 96 -3.1127 -3.1109 -0.0017 0.0018 97 -1.0009 -1.0019 -0.0003 -0.0010 98 1.0494 1.0463 -0.0008 -0.0031 99 2.7446 2.8625 0.1252 0.1179 0.9416 100 0.7877 0.8965 0.0938 0.1088 1.1593 101 -1.2500 -1.2288 0.0442 0.0211 0.4786 102 0.7610 0.8385 0.1084 0.0775 0.7148 103 -1.1959 -1.1275 0.0770 0.0684 0.8877 104 3.0496 3.0303 0.0274 -0.0193 -0.7038 105 -1.1963 -1.1806 0.0242 0.0157 0.6477 106 3.1300 3.1366 -0.0071 0.0066 107 1.0923 1.0112 -0.0568 -0.0811 1.4273 108 -0.0002 -0.0019 0.0001 -0.0017 109 2.0974 2.1007 0.0020 0.0033 110 -2.1116 -2.1085 0.0017 0.0031 111 -2.0977 -2.1010 -0.0019 -0.0033 112 -0.0001 0.0016 0.0001 0.0017 113 2.0740 2.0755 -0.0002 0.0015 114 2.1112 2.1099 -0.0015 -0.0013 115 -2.0744 -2.0706 0.0004 0.0037 116 -0.0002 0.0033 0.0001 0.0036 117 0.9610 0.9607 -0.0003 -0.0002 118 -1.2893 -1.1815 0.1211 0.1078 0.8904 119 3.1129 3.1124 0.0016 -0.0005 120 -1.1509 -1.1486 -0.0016 0.0023 121 2.8820 2.9924 0.1197 0.1104 0.9219 122 1.0011 1.0031 0.0002 0.0020 123 3.0822 3.0833 -0.0012 0.0011 124 0.8318 0.9410 0.1202 0.1092 0.9087 125 -1.0491 -1.0482 0.0006 0.0008 126 1.2986 1.4253 0.1071 0.1267 1.1834 127 -0.8186 -0.7001 0.1078 0.1184 1.0988 128 -2.8827 -2.7646 0.1072 0.1181 1.1019 129 -1.0061 -0.9997 0.0006 0.0064 130 2.1300 2.1226 -0.0025 -0.0073 131 0.7784 0.9277 0.1240 0.1494 1.2046 132 -2.3688 -2.2331 0.1209 0.1357 1.1225 133 3.1349 -3.1328 0.0033 -6.2677 134 -0.0122 -0.0104 0.0002 0.0018 135 1.2284 1.1399 -0.0933 -0.0886 0.9494 136 -0.7873 -0.8623 -0.0952 -0.0751 0.7880 137 -2.9860 -3.0189 -0.0592 -0.0329 0.5566 138 -0.7112 -0.8550 -0.1321 -0.1438 1.0887 139 -2.7269 -2.8572 -0.1341 -0.1303 0.9720 140 1.3576 1.2694 -0.0980 -0.0882 0.9001 141 -3.0998 -3.1155 -0.0079 -0.0157 142 1.1677 1.1655 -0.0099 -0.0022 143 -1.0311 -0.9911 0.0262 0.0400 1.5264 144 -1.9011 -2.0130 -0.0939 -0.1119 1.1910 145 1.2126 0.9378 -0.0702 -0.2748 3.9136 146 0.0189 -0.0445 -0.0162 -0.0635 3.9273 147 3.1327 2.9063 -3.1340 -0.2264 0.0722 148 2.0718 2.0859 -0.0060 0.0141 149 -1.0976 -1.2464 0.0177 -0.1488 -8.3939 150 -0.0175 -0.0135 0.0087 0.0040 151 2.1355 2.1023 -0.0087 -0.0332 152 -2.0842 -2.0971 -0.0181 -0.0129 0.7102 153 -2.1532 -2.1061 0.0175 0.0471 2.6912 154 -0.0002 0.0097 0.0001 0.0099 155 2.0633 2.0935 -0.0094 0.0302 156 2.0667 2.0745 0.0269 0.0077 0.2880 157 -2.0635 -2.0930 0.0094 -0.0295 158 0.0000 -0.0091 0.0000 -0.0092 159 -0.0316 0.0649 0.0271 0.0965 3.5631 160 3.1325 -2.9172 -3.1337 -6.0497 1.9305 161 0.0315 -0.0577 -0.0270 -0.0892 3.3015 162 1.4503 1.3894 -0.0224 -0.0608 2.7180 163 -3.1322 2.9683 3.1335 6.1005 1.9468 164 2.0220 2.0646 0.0335 0.0426 1.2707 165 -0.0186 0.0276 0.0160 0.0462 2.8885 166 -2.0717 -2.0789 0.0059 -0.0072 167 0.3537 0.3994 0.0511 0.0458 0.8957 168 -1.6869 -1.6375 0.0336 0.0494 1.4705 169 2.5432 2.5392 0.0235 -0.0040 -0.1693 170 -1.0923 -0.9350 0.0101 0.1573 15.6136 171 -3.1329 -2.9720 3.1341 0.1609 0.0513 172 1.0972 1.2047 -0.0175 0.1076 -6.1466 173 -1.7309 -1.7765 -0.0419 -0.0456 1.0884 174 0.1857 0.1367 -0.0380 -0.0489 1.2867 175 2.5161 2.4848 -0.0423 -0.0313 0.7410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5027 1.5026 1.5045 calculate D2E/DX2 analyti! ! R2 R(1,6) 1.3431 1.3439 1.344 calculate D2E/DX2 analyti! ! R3 R(1,12) 1.0934 1.0937 1.0932 calculate D2E/DX2 analyti! ! R4 R(2,3) 1.5262 1.5368 1.5349 calculate D2E/DX2 analyti! ! R5 R(2,7) 1.8744 2.2054 1.5361 calculate D2E/DX2 analyti! ! R6 R(2,13) 1.1181 1.1181 1.1181 calculate D2E/DX2 analyti! ! R7 R(3,4) 1.5082 1.5263 1.5257 calculate D2E/DX2 analyti! ! R8 R(3,14) 1.1192 1.1193 1.1191 calculate D2E/DX2 analyti! ! R9 R(3,15) 1.1199 1.1192 1.1206 calculate D2E/DX2 analyti! ! R10 R(4,5) 1.53 1.5368 1.5349 calculate D2E/DX2 analyti! ! R11 R(4,16) 1.1192 1.1193 1.1191 calculate D2E/DX2 analyti! ! R12 R(4,17) 1.1111 1.1193 1.1206 calculate D2E/DX2 analyti! ! R13 R(5,6) 1.5036 1.5026 1.5045 calculate D2E/DX2 analyti! ! R14 R(5,11) 1.8792 2.2113 1.5361 calculate D2E/DX2 analyti! ! R15 R(5,18) 1.1181 1.1181 1.1181 calculate D2E/DX2 analyti! ! R16 R(6,19) 1.0934 1.0937 1.0932 calculate D2E/DX2 analyti! ! R17 R(7,8) 1.5111 1.5111 1.5109 calculate D2E/DX2 analyti! ! R18 R(7,11) 1.5663 1.5485 1.5494 calculate D2E/DX2 analyti! ! R19 R(7,20) 1.1211 1.1213 1.121 calculate D2E/DX2 analyti! ! R20 R(8,9) 1.3997 1.3979 1.3985 calculate D2E/DX2 analyti! ! R21 R(8,21) 1.2198 1.2198 1.2199 calculate D2E/DX2 analyti! ! R22 R(9,10) 1.399 1.3979 1.3985 calculate D2E/DX2 analyti! ! R23 R(10,11) 1.519 1.5111 1.5109 calculate D2E/DX2 analyti! ! R24 R(10,17) 2.4513 2.3337 2.5665 calculate D2E/DX2 analyti! ! R25 R(10,22) 1.2198 1.2198 1.2199 calculate D2E/DX2 analyti! ! R26 R(11,23) 1.1211 1.1213 1.121 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 114.4021 114.2735 114.2324 calculate D2E/DX2 analyti! ! A2 A(2,1,12) 119.6079 119.6872 119.6673 calculate D2E/DX2 analyti! ! A3 A(6,1,12) 125.9794 126.0384 126.0963 calculate D2E/DX2 analyti! ! A4 A(1,2,3) 106.611 107.3981 107.4791 calculate D2E/DX2 analyti! ! A5 A(1,2,7) 118.8297 129.8265 106.6235 calculate D2E/DX2 analyti! ! A6 A(1,2,13) 112.8669 112.2696 112.6382 calculate D2E/DX2 analyti! ! A7 A(3,2,7) 100.8623 90.8126 108.6733 calculate D2E/DX2 analyti! ! A8 A(3,2,13) 110.9017 111.3606 110.888 calculate D2E/DX2 analyti! ! A9 A(7,2,13) 106.0884 102.8972 110.3542 calculate D2E/DX2 analyti! ! A10 A(2,3,4) 110.6309 110.0319 110.0656 calculate D2E/DX2 analyti! ! A11 A(2,3,14) 108.9099 108.9235 109.0696 calculate D2E/DX2 analyti! ! A12 A(2,3,15) 109.1427 109.4877 109.3308 calculate D2E/DX2 analyti! ! A13 A(4,3,14) 109.8546 110.2799 110.318 calculate D2E/DX2 analyti! ! A14 A(4,3,15) 110.5159 110.4187 110.3991 calculate D2E/DX2 analyti! ! A15 A(14,3,15) 107.7215 107.6504 107.608 calculate D2E/DX2 analyti! ! A16 A(3,4,5) 110.7162 110.0358 110.0667 calculate D2E/DX2 analyti! ! A17 A(3,4,16) 109.7327 110.2795 110.3174 calculate D2E/DX2 analyti! ! A18 A(3,4,17) 110.4427 110.4205 110.3991 calculate D2E/DX2 analyti! ! A19 A(5,4,16) 109.0886 108.9243 109.0694 calculate D2E/DX2 analyti! ! A20 A(5,4,17) 108.899 109.4886 109.3304 calculate D2E/DX2 analyti! ! A21 A(16,4,17) 107.9013 107.6432 107.6081 calculate D2E/DX2 analyti! ! A22 A(4,5,6) 106.4076 107.395 107.478 calculate D2E/DX2 analyti! ! A23 A(4,5,11) 99.5043 88.8524 108.6731 calculate D2E/DX2 analyti! ! A24 A(4,5,18) 111.1841 111.3628 110.8878 calculate D2E/DX2 analyti! ! A25 A(6,5,11) 117.7145 127.2678 106.6247 calculate D2E/DX2 analyti! ! A26 A(6,5,18) 112.8769 112.2718 112.6382 calculate D2E/DX2 analyti! ! A27 A(11,5,18) 108.3028 106.9437 110.3546 calculate D2E/DX2 analyti! ! A28 A(1,6,5) 114.4884 114.274 114.2326 calculate D2E/DX2 analyti! ! A29 A(1,6,19) 125.9417 126.0345 126.1086 calculate D2E/DX2 analyti! ! A30 A(5,6,19) 119.5595 119.6906 119.6549 calculate D2E/DX2 analyti! ! A31 A(2,7,8) 114.2392 117.836 113.1933 calculate D2E/DX2 analyti! ! A32 A(2,7,11) 104.135 100.354 109.5817 calculate D2E/DX2 analyti! ! A33 A(2,7,20) 110.1036 113.2488 109.6945 calculate D2E/DX2 analyti! ! A34 A(8,7,11) 103.8969 104.1033 104.1097 calculate D2E/DX2 analyti! ! A35 A(8,7,20) 110.9244 110.4912 108.8961 calculate D2E/DX2 analyti! ! A36 A(11,7,20) 113.3015 109.6271 111.2788 calculate D2E/DX2 analyti! ! A37 A(7,8,9) 111.0226 111.07 111.0635 calculate D2E/DX2 analyti! ! A38 A(7,8,21) 131.5141 133.1158 133.2275 calculate D2E/DX2 analyti! ! A39 A(9,8,21) 116.6478 115.7974 115.7007 calculate D2E/DX2 analyti! ! A40 A(8,9,10) 110.3453 109.6237 109.6374 calculate D2E/DX2 analyti! ! A41 A(9,10,11) 110.5879 111.0708 111.0635 calculate D2E/DX2 analyti! ! A42 A(9,10,17) 98.341 99.2004 96.8992 calculate D2E/DX2 analyti! ! A43 A(9,10,22) 116.0297 115.8004 115.7007 calculate D2E/DX2 analyti! ! A44 A(11,10,17) 80.4899 78.6399 79.9242 calculate D2E/DX2 analyti! ! A45 A(11,10,22) 132.9417 133.1127 133.2275 calculate D2E/DX2 analyti! ! A46 A(17,10,22) 86.7619 92.6104 95.116 calculate D2E/DX2 analyti! ! A47 A(5,11,7) 107.4317 106.652 109.5804 calculate D2E/DX2 analyti! ! A48 A(5,11,10) 114.0315 116.1745 113.1941 calculate D2E/DX2 analyti! ! A49 A(5,11,23) 108.6199 109.4543 109.6947 calculate D2E/DX2 analyti! ! A50 A(7,11,10) 104.0256 104.1006 104.1098 calculate D2E/DX2 analyti! ! A51 A(7,11,23) 112.3153 109.6362 111.2793 calculate D2E/DX2 analyti! ! A52 A(10,11,23) 110.3952 110.5009 108.8958 calculate D2E/DX2 analyti! ! A53 A(4,17,10) 109.2774 120.6773 98.2108 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) 57.4609 57.6546 57.5749 calculate D2E/DX2 analyti! ! D2 D(6,1,2,7) -55.4118 -48.6455 -58.8055 calculate D2E/DX2 analyti! ! D3 D(6,1,2,13) 179.4576 -179.6085 -179.9908 calculate D2E/DX2 analyti! ! D4 D(12,1,2,3) -121.4301 -122.0314 -121.7481 calculate D2E/DX2 analyti! ! D5 D(12,1,2,7) 125.6973 131.6685 121.8715 calculate D2E/DX2 analyti! ! D6 D(12,1,2,13) 0.5666 0.7055 0.6861 calculate D2E/DX2 analyti! ! D7 D(2,1,6,5) -0.0148 -0.0082 0.0002 calculate D2E/DX2 analyti! ! D8 D(2,1,6,19) -178.8301 -179.6648 -179.2735 calculate D2E/DX2 analyti! ! D9 D(12,1,6,5) 178.7936 179.6544 179.2722 calculate D2E/DX2 analyti! ! D10 D(12,1,6,19) -0.0217 -0.0022 -0.0015 calculate D2E/DX2 analyti! ! D11 D(1,2,3,4) -55.011 -55.0494 -55.0307 calculate D2E/DX2 analyti! ! D12 D(1,2,3,14) 65.8252 65.9482 66.1274 calculate D2E/DX2 analyti! ! D13 D(1,2,3,15) -176.82 -176.5787 -176.4561 calculate D2E/DX2 analyti! ! D14 D(7,2,3,4) 69.7135 77.4578 59.9947 calculate D2E/DX2 analyti! ! D15 D(7,2,3,14) -169.4503 -161.5446 -178.8472 calculate D2E/DX2 analyti! ! D16 D(7,2,3,15) -52.0954 -44.0715 -61.4306 calculate D2E/DX2 analyti! ! D17 D(13,2,3,4) -178.2415 -178.3463 -178.5421 calculate D2E/DX2 analyti! ! D18 D(13,2,3,14) -57.4053 -57.3487 -57.384 calculate D2E/DX2 analyti! ! D19 D(13,2,3,15) 59.9496 60.1244 60.0325 calculate D2E/DX2 analyti! ! D20 D(1,2,7,8) 164.0107 157.256 171.6026 calculate D2E/DX2 analyti! ! D21 D(1,2,7,11) 51.3665 45.1331 55.8868 calculate D2E/DX2 analyti! ! D22 D(1,2,7,20) -70.407 -71.6187 -66.5552 calculate D2E/DX2 analyti! ! D23 D(3,2,7,8) 48.0413 43.6022 56.0221 calculate D2E/DX2 analyti! ! D24 D(3,2,7,11) -64.6028 -68.5207 -59.6937 calculate D2E/DX2 analyti! ! D25 D(3,2,7,20) 173.6237 174.7275 177.8644 calculate D2E/DX2 analyti! ! D26 D(13,2,7,8) -67.6438 -68.5427 -65.7672 calculate D2E/DX2 analyti! ! D27 D(13,2,7,11) 179.712 179.3345 178.517 calculate D2E/DX2 analyti! ! D28 D(13,2,7,20) 57.9385 62.5827 56.075 calculate D2E/DX2 analyti! ! D29 D(2,3,4,5) -0.108 -0.0094 -0.0002 calculate D2E/DX2 analyti! ! D30 D(2,3,4,16) 120.3632 120.1743 120.4079 calculate D2E/DX2 analyti! ! D31 D(2,3,4,17) -120.8074 -120.9865 -120.786 calculate D2E/DX2 analyti! ! D32 D(14,3,4,5) -120.3813 -120.1899 -120.4083 calculate D2E/DX2 analyti! ! D33 D(14,3,4,16) 0.0899 -0.0062 -0.0002 calculate D2E/DX2 analyti! ! D34 D(14,3,4,17) 118.9194 118.833 118.8059 calculate D2E/DX2 analyti! ! D35 D(15,3,4,5) 120.8898 120.9629 120.7854 calculate D2E/DX2 analyti! ! D36 D(15,3,4,16) -118.6391 -118.8534 -118.8065 calculate D2E/DX2 analyti! ! D37 D(15,3,4,17) 0.1904 -0.0142 -0.0004 calculate D2E/DX2 analyti! ! D38 D(3,4,5,6) 55.0467 55.0597 55.0305 calculate D2E/DX2 analyti! ! D39 D(3,4,5,11) -67.6951 -73.8735 -59.9956 calculate D2E/DX2 analyti! ! D40 D(3,4,5,18) 178.3278 178.3587 178.541 calculate D2E/DX2 analyti! ! D41 D(16,4,5,6) -65.8072 -65.9403 -66.1274 calculate D2E/DX2 analyti! ! D42 D(16,4,5,11) 171.4509 165.1265 178.8465 calculate D2E/DX2 analyti! ! D43 D(16,4,5,18) 57.4739 57.3586 57.3831 calculate D2E/DX2 analyti! ! D44 D(17,4,5,6) 176.659 176.5942 176.4562 calculate D2E/DX2 analyti! ! D45 D(17,4,5,11) 53.9171 47.661 61.4302 calculate D2E/DX2 analyti! ! D46 D(17,4,5,18) -60.0599 -60.1068 -60.0333 calculate D2E/DX2 analyti! ! D47 D(3,4,17,10) 81.663 74.4027 86.6729 calculate D2E/DX2 analyti! ! D48 D(5,4,17,10) -40.1155 -46.8997 -34.5515 calculate D2E/DX2 analyti! ! D49 D(16,4,17,10) -158.3992 -165.1658 -152.8837 calculate D2E/DX2 analyti! ! D50 D(4,5,6,1) -57.2789 -57.6431 -57.5743 calculate D2E/DX2 analyti! ! D51 D(4,5,6,19) 121.6185 122.0373 121.7506 calculate D2E/DX2 analyti! ! D52 D(11,5,6,1) 53.1551 44.5971 58.8059 calculate D2E/DX2 analyti! ! D53 D(11,5,6,19) -127.9475 -135.7226 -121.8693 calculate D2E/DX2 analyti! ! D54 D(18,5,6,1) -179.495 179.6179 179.9925 calculate D2E/DX2 analyti! ! D55 D(18,5,6,19) -0.5976 -0.7017 -0.6827 calculate D2E/DX2 analyti! ! D56 D(4,5,11,7) 65.3094 70.383 59.6946 calculate D2E/DX2 analyti! ! D57 D(4,5,11,10) -49.4074 -45.107 -56.0209 calculate D2E/DX2 analyti! ! D58 D(4,5,11,23) -172.9717 -171.0854 -177.8636 calculate D2E/DX2 analyti! ! D59 D(6,5,11,7) -48.9876 -40.7476 -55.8851 calculate D2E/DX2 analyti! ! D60 D(6,5,11,10) -163.7044 -156.2377 -171.6007 calculate D2E/DX2 analyti! ! D61 D(6,5,11,23) 72.7313 77.7839 66.5567 calculate D2E/DX2 analyti! ! D62 D(18,5,11,7) -178.5039 -177.6065 -178.5162 calculate D2E/DX2 analyti! ! D63 D(18,5,11,10) 66.7793 66.9035 65.7682 calculate D2E/DX2 analyti! ! D64 D(18,5,11,23) -56.785 -59.0749 -56.0744 calculate D2E/DX2 analyti! ! D65 D(2,7,8,9) -115.3378 -108.9278 -119.6917 calculate D2E/DX2 analyti! ! D66 D(2,7,8,21) 53.7336 69.4772 61.4316 calculate D2E/DX2 analyti! ! D67 D(11,7,8,9) -2.5516 1.0852 -0.7669 calculate D2E/DX2 analyti! ! D68 D(11,7,8,21) 166.5198 179.4902 -179.6436 calculate D2E/DX2 analyti! ! D69 D(20,7,8,9) 119.5125 118.7064 118.0199 calculate D2E/DX2 analyti! ! D70 D(20,7,8,21) -71.4161 -62.8886 -60.8568 calculate D2E/DX2 analyti! ! D71 D(2,7,11,5) -0.7718 -1.0026 -0.0011 calculate D2E/DX2 analyti! ! D72 D(2,7,11,10) 120.4528 122.3542 121.3603 calculate D2E/DX2 analyti! ! D73 D(2,7,11,23) -120.1534 -119.4151 -121.4942 calculate D2E/DX2 analyti! ! D74 D(8,7,11,5) -120.6686 -123.3686 -121.3621 calculate D2E/DX2 analyti! ! D75 D(8,7,11,10) 0.556 -0.0119 -0.0007 calculate D2E/DX2 analyti! ! D76 D(8,7,11,23) 119.9499 118.2189 117.1448 calculate D2E/DX2 analyti! ! D77 D(20,7,11,5) 118.8579 118.4147 121.4924 calculate D2E/DX2 analyti! ! D78 D(20,7,11,10) -119.9175 -118.2285 -117.1462 calculate D2E/DX2 analyti! ! D79 D(20,7,11,23) -0.5236 0.0022 -0.0007 calculate D2E/DX2 analyti! ! D80 D(7,8,9,10) 3.7185 -1.8133 1.2917 calculate D2E/DX2 analyti! ! D81 D(21,8,9,10) -167.1424 179.4798 -179.6166 calculate D2E/DX2 analyti! ! D82 D(8,9,10,11) -3.3077 1.8049 -1.2922 calculate D2E/DX2 analyti! ! D83 D(8,9,10,17) 79.6093 83.0948 80.53 calculate D2E/DX2 analyti! ! D84 D(8,9,10,22) 170.0716 -179.4618 179.6162 calculate D2E/DX2 analyti! ! D85 D(9,10,11,5) 118.2913 115.8515 119.6917 calculate D2E/DX2 analyti! ! D86 D(9,10,11,7) 1.5822 -1.0644 0.7681 calculate D2E/DX2 analyti! ! D87 D(9,10,11,23) -119.1099 -118.6994 -118.0192 calculate D2E/DX2 analyti! ! D88 D(17,10,11,5) 22.8865 20.2643 26.1196 calculate D2E/DX2 analyti! ! D89 D(17,10,11,7) -93.8227 -96.6517 -92.804 calculate D2E/DX2 analyti! ! D90 D(17,10,11,23) 145.4853 145.7134 148.4087 calculate D2E/DX2 analyti! ! D91 D(22,10,11,5) -53.5727 -62.5862 -61.4316 calculate D2E/DX2 analyti! ! D92 D(22,10,11,7) -170.2818 -179.5022 179.6447 calculate D2E/DX2 analyti! ! D93 D(22,10,11,23) 69.0261 62.8629 60.8575 calculate D2E/DX2 analyti! ! D94 D(9,10,17,4) -101.7877 -99.1747 -103.9764 calculate D2E/DX2 analyti! ! D95 D(11,10,17,4) 7.8331 10.6377 6.2783 calculate D2E/DX2 analyti! ! D96 D(22,10,17,4) 142.3669 144.1617 139.3175 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 0.861378 -0.680210 1.235744 2 6 0 1.086478 -1.304208 -0.112664 3 6 0 2.421587 -0.769475 -0.623488 4 6 0 2.424068 0.738721 -0.625955 5 6 0 1.087236 1.282972 -0.118445 6 6 0 0.861603 0.662867 1.232639 7 6 0 -0.048043 -0.831803 -1.527983 8 6 0 0.478036 -1.202720 -2.895085 9 8 0 0.729374 -0.060034 -3.663401 10 6 0 0.498431 1.094520 -2.907921 11 6 0 -0.026722 0.734316 -1.528901 12 1 0 0.733844 -1.320532 2.112815 13 1 0 1.090985 -2.421815 -0.078947 14 1 0 3.241235 -1.149862 0.036878 15 1 0 2.604530 -1.163958 -1.655537 16 1 0 3.246626 1.116322 0.032387 17 1 0 2.603530 1.124822 -1.652235 18 1 0 1.091200 2.400700 -0.088534 19 1 0 0.733891 1.306703 2.107118 20 1 0 -1.070282 -1.261313 -1.362267 21 8 0 0.869009 -2.264822 -3.350109 22 8 0 0.863091 2.144672 -3.410086 23 1 0 -1.046003 1.174023 -1.371853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502747 0.000000 3 C 2.428778 1.526236 0.000000 4 C 2.814478 2.495231 1.508200 0.000000 5 C 2.395605 2.587187 2.499620 1.529999 0.000000 6 C 1.343081 2.393699 2.816090 2.429285 1.503619 7 C 2.913454 1.874415 2.630792 3.064561 2.783511 8 C 4.181354 2.849977 3.020802 3.564434 3.776179 9 O 4.940007 3.779316 3.550769 3.568765 3.807683 10 C 4.522318 3.730035 3.520176 3.006999 2.857164 11 C 3.229995 2.720391 3.012536 2.611840 1.879179 12 H 1.093403 2.253303 3.261824 3.820764 3.446975 13 H 2.194155 1.118124 2.190264 3.473517 3.705000 14 H 2.705841 2.165448 1.119197 2.161910 3.253079 15 H 3.410586 2.169012 1.119915 2.170897 3.263787 16 H 3.219472 3.247499 2.160346 1.119195 2.171056 17 H 3.825396 3.251448 2.163281 1.111095 2.162561 18 H 3.361330 3.704990 3.479384 2.197165 1.118135 19 H 2.173331 3.445085 3.822963 3.263279 2.253563 20 H 3.289172 2.492982 3.602894 4.093016 3.560248 21 O 4.851917 3.383950 3.475776 4.342867 4.803969 22 O 5.437251 4.776784 4.322764 3.487798 3.409937 23 H 3.725029 3.503521 4.044924 3.575926 2.476613 6 7 8 9 10 6 C 0.000000 7 C 3.268414 0.000000 8 C 4.545949 1.511061 0.000000 9 O 4.950887 2.400003 1.399718 0.000000 10 C 4.178811 2.431786 2.297367 1.398957 0.000000 11 C 2.901781 1.566265 2.423500 2.399743 1.518956 12 H 2.173684 3.755744 5.015813 5.912153 5.576351 13 H 3.359782 2.434179 3.129303 4.307794 4.551794 14 H 3.221565 3.656406 4.029203 4.603177 4.607827 15 H 3.836229 2.676330 2.461699 2.960807 3.332393 16 H 2.708239 4.133375 4.648994 4.623768 4.024731 17 H 3.401501 3.297675 3.388194 2.993516 2.451349 18 H 2.195057 3.717387 4.608399 4.354976 3.163294 19 H 1.093411 4.289358 5.602206 5.930168 5.025046 20 H 3.764065 1.121122 2.179508 3.158647 3.224881 21 O 5.438106 2.492923 1.219822 2.231309 3.408524 22 O 4.873463 3.637565 3.408596 2.223236 1.219822 23 H 3.268581 2.245804 3.208089 3.150564 2.179702 11 12 13 14 15 11 C 0.000000 12 H 4.250054 0.000000 13 H 3.648671 2.478748 0.000000 14 H 4.084280 3.259701 2.500971 0.000000 15 H 3.246994 4.210043 2.521639 1.808276 0.000000 16 H 3.646691 4.071917 4.144587 2.266196 2.908789 17 H 2.661942 4.863238 4.164332 2.904128 2.288783 18 H 2.470070 4.338342 4.822525 4.152695 4.177614 19 H 3.758563 2.627241 4.336847 4.075216 4.874529 20 H 2.258167 3.915938 2.768529 4.534227 3.687781 21 O 3.621320 5.545582 3.282441 4.282788 2.663740 22 O 2.513907 6.521256 5.656963 5.328329 4.130143 23 H 1.121133 4.640428 4.378170 5.075960 4.344309 16 17 18 19 20 16 H 0.000000 17 H 1.803218 0.000000 18 H 2.511993 2.521938 0.000000 19 H 3.264137 4.202543 2.478989 0.000000 20 H 5.121904 4.390287 4.439002 4.678288 0.000000 21 O 5.341018 4.169056 5.696871 6.523448 2.952862 22 O 4.311538 2.675680 3.339205 5.581974 4.419528 23 H 4.516844 3.660618 2.778359 3.910098 2.435475 21 22 23 21 O 0.000000 22 O 4.409906 0.000000 23 H 4.405271 2.956551 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.584555 -0.695372 -0.513628 2 6 0 -1.277328 -1.292855 -0.074973 3 6 0 -0.992211 -0.742475 1.319726 4 6 0 -1.017094 0.765496 1.311261 5 6 0 -1.317931 1.293952 -0.092707 6 6 0 -2.605505 0.647513 -0.522984 7 6 0 0.289981 -0.799133 -0.976758 8 6 0 1.563867 -1.141848 -0.239827 9 8 0 2.262635 0.016231 0.120434 10 6 0 1.532322 1.155298 -0.234888 11 6 0 0.259576 0.766808 -0.967295 12 1 0 -3.419128 -1.352658 -0.772461 13 1 0 -1.291375 -2.410866 -0.067439 14 1 0 -1.766242 -1.131444 2.028375 15 1 0 0.005161 -1.116631 1.665365 16 1 0 -1.803115 1.134425 2.017419 17 1 0 -0.038808 1.171653 1.646705 18 1 0 -1.368045 2.410926 -0.101866 19 1 0 -3.460418 1.274192 -0.791211 20 1 0 0.294604 -1.236380 -2.009089 21 8 0 1.970711 -2.193393 0.225677 22 8 0 1.952136 2.216375 0.196201 23 1 0 0.256774 1.198791 -2.001859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3062564 0.8142683 0.6211133 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.0447936016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.594404750014E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.19D-01 Max=2.58D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.94D-02 Max=2.09D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.82D-03 Max=4.37D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.26D-03 Max=9.82D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.26D-04 Max=2.17D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.12D-05 Max=3.19D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.91D-06 Max=7.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.17D-06 Max=7.98D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.53D-07 Max=1.21D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=2.12D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=1.70D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.54732 -1.45568 -1.44787 -1.37175 -1.21097 Alpha occ. eigenvalues -- -1.17127 -1.15240 -0.97686 -0.88498 -0.84752 Alpha occ. eigenvalues -- -0.84568 -0.78705 -0.67327 -0.67084 -0.65879 Alpha occ. eigenvalues -- -0.65624 -0.63245 -0.59414 -0.58026 -0.56106 Alpha occ. eigenvalues -- -0.54799 -0.53931 -0.53404 -0.51541 -0.50287 Alpha occ. eigenvalues -- -0.48398 -0.47555 -0.45774 -0.44032 -0.43942 Alpha occ. eigenvalues -- -0.42828 -0.42483 -0.39836 -0.38547 Alpha virt. eigenvalues -- -0.00870 0.01450 0.02083 0.05835 0.06642 Alpha virt. eigenvalues -- 0.06963 0.09791 0.10333 0.10669 0.11660 Alpha virt. eigenvalues -- 0.12284 0.12618 0.12972 0.13043 0.13574 Alpha virt. eigenvalues -- 0.14129 0.14478 0.15135 0.15798 0.15899 Alpha virt. eigenvalues -- 0.16274 0.16653 0.16764 0.17795 0.19165 Alpha virt. eigenvalues -- 0.19418 0.22376 0.22640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151246 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.031218 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172626 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172254 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.030705 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.152454 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.171442 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.688963 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.254652 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.690586 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169760 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851411 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 0.884285 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.904372 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.898655 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.905468 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.899896 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880684 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 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 H 0.851907 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.858803 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.257845 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.257544 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.863223 Mulliken charges: 1 1 C -0.151246 2 C -0.031218 3 C -0.172626 4 C -0.172254 5 C -0.030705 6 C -0.152454 7 C -0.171442 8 C 0.311037 9 O -0.254652 10 C 0.309414 11 C -0.169760 12 H 0.148589 13 H 0.115715 14 H 0.095628 15 H 0.101345 16 H 0.094532 17 H 0.100104 18 H 0.119316 19 H 0.148093 20 H 0.141197 21 O -0.257845 22 O -0.257544 23 H 0.136777 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002657 2 C 0.084496 3 C 0.024347 4 C 0.022382 5 C 0.088611 6 C -0.004361 7 C -0.030245 8 C 0.311037 9 O -0.254652 10 C 0.309414 11 C -0.032983 21 O -0.257845 22 O -0.257544 APT charges: 1 1 C -0.173876 2 C 0.193674 3 C -0.096529 4 C -0.093944 5 C 0.191166 6 C -0.174270 7 C -0.228161 8 C 1.138721 9 O -0.915207 10 C 1.140162 11 C -0.211551 12 H 0.138302 13 H 0.028311 14 H 0.045673 15 H 0.046118 16 H 0.044701 17 H 0.044543 18 H 0.032256 19 H 0.138056 20 H 0.073928 21 O -0.711796 22 O -0.717294 23 H 0.067026 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.035574 2 C 0.221985 3 C -0.004738 4 C -0.004699 5 C 0.223423 6 C -0.036215 7 C -0.154233 8 C 1.138721 9 O -0.915207 10 C 1.140162 11 C -0.144524 21 O -0.711796 22 O -0.717294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1883 Y= -0.0322 Z= -2.0695 Tot= 5.5859 N-N= 4.670447936016D+02 E-N=-8.366122864145D+02 KE=-4.699622770097D+01 Exact polarizability: 105.164 -0.475 111.415 2.467 -0.119 60.453 Approx polarizability: 73.050 -0.539 95.427 3.106 -0.169 43.265 Calling FoFJK, ICntrl= 100127 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 -0.016690196 -0.002509008 -0.027636883 2 6 -0.012832726 -0.000364056 -0.039292458 3 6 -0.006032517 -0.009801534 -0.002123946 4 6 -0.006889313 0.009642595 0.002867452 5 6 -0.009628923 -0.010628568 -0.038537506 6 6 -0.016065956 0.003372492 -0.027447419 7 6 0.023611680 0.028631157 0.051948119 8 6 0.016264423 0.003764450 0.028624125 9 8 -0.004434576 -0.002106782 -0.004113995 10 6 0.010883303 -0.005132696 0.029225730 11 6 0.017505614 -0.016483561 0.044983004 12 1 -0.000093789 -0.000995533 -0.000778654 13 1 -0.007691678 0.006526971 -0.004242481 14 1 0.001224462 -0.001749681 0.000370840 15 1 0.001755185 -0.000977784 -0.000903343 16 1 0.001111099 0.001947062 0.000522427 17 1 0.003088633 0.003133746 -0.005975350 18 1 -0.008926536 -0.007722723 -0.006005568 19 1 -0.000057005 0.000975939 -0.000693761 20 1 0.013218183 0.001472308 0.005716900 21 8 -0.006138978 -0.000677815 -0.007750274 22 8 -0.005526073 0.000285004 -0.003859633 23 1 0.012345683 -0.000601980 0.005102673 ------------------------------------------------------------------- Cartesian Forces: Max 0.051948119 RMS 0.014974563 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.079188278 RMS 0.010425438 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 --- -0.00909 0.00018 0.00270 0.00347 0.00563 Eigenvalues --- 0.00981 0.01072 0.01089 0.01491 0.01849 Eigenvalues --- 0.02111 0.02301 0.02496 0.02655 0.02837 Eigenvalues --- 0.03101 0.03254 0.03329 0.03595 0.03671 Eigenvalues --- 0.03832 0.04086 0.04245 0.04507 0.04645 Eigenvalues --- 0.05098 0.05341 0.05793 0.06585 0.07525 Eigenvalues --- 0.08171 0.09721 0.10114 0.10231 0.10431 Eigenvalues --- 0.11867 0.12482 0.14660 0.17059 0.17589 Eigenvalues --- 0.23576 0.26894 0.28446 0.29446 0.30514 Eigenvalues --- 0.31149 0.32404 0.32467 0.32835 0.33196 Eigenvalues --- 0.34161 0.34423 0.35722 0.36790 0.37025 Eigenvalues --- 0.38260 0.38617 0.40380 0.46343 0.55250 Eigenvalues --- 0.70423 1.18155 1.190311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R5 R14 D3 D47 D48 1 0.53505 -0.44671 0.13885 0.12970 0.12863 D49 D54 D79 D29 D31 1 0.12667 0.12211 -0.12137 -0.11860 -0.11637 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00222 -0.00222 -0.11219 0.00270 2 R2 0.00224 -0.00224 0.00848 0.00018 3 R3 -0.00040 0.00040 -0.00309 -0.00909 4 R4 -0.00175 0.00175 -0.00900 0.00347 5 R5 -0.53946 0.53946 0.00422 0.00563 6 R6 0.00003 -0.00003 -0.00358 0.00981 7 R7 -0.00114 0.00114 -0.00159 0.01072 8 R8 -0.00016 0.00016 -0.00174 0.01089 9 R9 0.00109 -0.00109 0.00380 0.01491 10 R10 -0.00136 0.00136 0.00333 0.01849 11 R11 -0.00015 0.00015 0.00246 0.02111 12 R12 0.00149 -0.00149 0.00293 0.02301 13 R13 0.00267 -0.00267 0.00050 0.02496 14 R14 -0.54501 0.54501 0.00336 0.02655 15 R15 0.00001 -0.00001 -0.00357 0.02837 16 R16 -0.00042 0.00042 0.00721 0.03101 17 R17 -0.00051 0.00051 0.00084 0.03254 18 R18 -0.00228 0.00228 -0.00431 0.03329 19 R19 -0.00023 0.00023 0.00121 0.03595 20 R20 0.00162 -0.00162 -0.00643 0.03671 21 R21 0.00010 -0.00010 -0.00187 0.03832 22 R22 0.00167 -0.00167 0.00325 0.04086 23 R23 -0.00095 0.00095 -0.00552 0.04245 24 R24 0.18793 -0.18793 0.00327 0.04507 25 R25 0.00010 -0.00010 -0.00489 0.04645 26 R26 -0.00024 0.00024 -0.00610 0.05098 27 A1 -0.00077 0.00077 0.00347 0.05341 28 A2 0.00007 -0.00007 -0.00241 0.05793 29 A3 0.00064 -0.00064 0.01085 0.06585 30 A4 0.00108 -0.00108 -0.00082 0.07525 31 A5 -0.17424 0.17424 -0.00268 0.08171 32 A6 0.00270 -0.00270 0.00818 0.09721 33 A7 0.13488 -0.13488 -0.00422 0.10114 34 A8 -0.00360 0.00360 0.00058 0.10231 35 A9 0.05608 -0.05608 0.00086 0.10431 36 A10 0.00054 -0.00054 0.00195 0.11867 37 A11 0.00094 -0.00094 -0.00309 0.12482 38 A12 -0.00119 0.00119 0.00426 0.14660 39 A13 0.00034 -0.00034 -0.00400 0.17059 40 A14 -0.00037 0.00037 -0.00125 0.17589 41 A15 -0.00027 0.00027 -0.00620 0.23576 42 A16 0.00080 -0.00080 0.00657 0.26894 43 A17 0.00044 -0.00044 -0.01438 0.28446 44 A18 -0.00143 0.00143 0.00510 0.29446 45 A19 0.00051 -0.00051 -0.00068 0.30514 46 A20 -0.00052 0.00052 -0.00174 0.31149 47 A21 0.00020 -0.00020 0.00042 0.32404 48 A22 0.00062 -0.00062 -0.00597 0.32467 49 A23 0.14863 -0.14863 -0.00472 0.32835 50 A24 -0.00340 0.00340 -0.00083 0.33196 51 A25 -0.15458 0.15458 0.00528 0.34161 52 A26 0.00310 -0.00310 0.00552 0.34423 53 A27 0.02532 -0.02532 0.00147 0.35722 54 A28 -0.00035 0.00035 0.00326 0.36790 55 A29 0.00055 -0.00055 -0.00175 0.37025 56 A30 -0.00025 0.00025 -0.00146 0.38260 57 A31 -0.03303 0.03303 0.01169 0.38617 58 A32 0.06703 -0.06703 0.00431 0.40380 59 A33 -0.02764 0.02764 -0.00896 0.46343 60 A34 0.00094 -0.00094 -0.01114 0.55250 61 A35 -0.01326 0.01326 -0.00477 0.70423 62 A36 0.01292 -0.01292 -0.00046 1.18155 63 A37 -0.00126 0.00126 -0.00122 1.19031 64 A38 0.00289 -0.00289 0.000001000.00000 65 A39 0.00132 -0.00132 0.000001000.00000 66 A40 -0.00104 0.00104 0.000001000.00000 67 A41 -0.00063 0.00063 0.000001000.00000 68 A42 -0.01714 0.01714 0.000001000.00000 69 A43 0.00022 -0.00022 0.000001000.00000 70 A44 0.00886 -0.00886 0.000001000.00000 71 A45 0.00257 -0.00257 0.000001000.00000 72 A46 0.01908 -0.01908 0.000001000.00000 73 A47 0.02039 -0.02039 0.000001000.00000 74 A48 -0.02144 0.02144 0.000001000.00000 75 A49 0.00169 -0.00169 0.000001000.00000 76 A50 0.00043 -0.00043 0.000001000.00000 77 A51 0.01248 -0.01248 0.000001000.00000 78 A52 -0.01228 0.01228 0.000001000.00000 79 A53 -0.16780 0.16780 0.000001000.00000 80 D1 -0.00124 0.00124 0.000001000.00000 81 D2 -0.07640 0.07640 0.000001000.00000 82 D3 -0.00332 0.00332 0.000001000.00000 83 D4 0.00205 -0.00205 0.000001000.00000 84 D5 -0.07311 0.07311 0.000001000.00000 85 D6 -0.00003 0.00003 0.000001000.00000 86 D7 0.00047 -0.00047 0.000001000.00000 87 D8 0.00362 -0.00362 0.000001000.00000 88 D9 -0.00307 0.00307 0.000001000.00000 89 D10 0.00007 -0.00007 0.000001000.00000 90 D11 -0.00002 0.00002 0.000001000.00000 91 D12 0.00135 -0.00135 0.000001000.00000 92 D13 0.00088 -0.00088 0.000001000.00000 93 D14 -0.12999 0.12999 0.000001000.00000 94 D15 -0.12862 0.12862 0.000001000.00000 95 D16 -0.12909 0.12909 0.000001000.00000 96 D17 -0.00187 0.00187 0.000001000.00000 97 D18 -0.00050 0.00050 0.000001000.00000 98 D19 -0.00097 0.00097 0.000001000.00000 99 D20 0.10301 -0.10301 0.000001000.00000 100 D21 0.07737 -0.07737 0.000001000.00000 101 D22 0.03719 -0.03719 0.000001000.00000 102 D23 0.09039 -0.09039 0.000001000.00000 103 D24 0.06475 -0.06475 0.000001000.00000 104 D25 0.02456 -0.02456 0.000001000.00000 105 D26 0.01900 -0.01900 0.000001000.00000 106 D27 -0.00664 0.00664 0.000001000.00000 107 D28 -0.04682 0.04682 0.000001000.00000 108 D29 0.00023 -0.00023 0.000001000.00000 109 D30 0.00166 -0.00166 0.000001000.00000 110 D31 0.00131 -0.00131 0.000001000.00000 111 D32 -0.00151 0.00151 0.000001000.00000 112 D33 -0.00007 0.00007 0.000001000.00000 113 D34 -0.00043 0.00043 0.000001000.00000 114 D35 -0.00116 0.00116 0.000001000.00000 115 D36 0.00028 -0.00028 0.000001000.00000 116 D37 -0.00008 0.00008 0.000001000.00000 117 D38 -0.00060 0.00060 0.000001000.00000 118 D39 0.10308 -0.10308 0.000001000.00000 119 D40 0.00156 -0.00156 0.000001000.00000 120 D41 -0.00198 0.00198 0.000001000.00000 121 D42 0.10170 -0.10170 0.000001000.00000 122 D43 0.00019 -0.00019 0.000001000.00000 123 D44 -0.00222 0.00222 0.000001000.00000 124 D45 0.10146 -0.10146 0.000001000.00000 125 D46 -0.00005 0.00005 0.000001000.00000 126 D47 0.09036 -0.09036 0.000001000.00000 127 D48 0.09062 -0.09062 0.000001000.00000 128 D49 0.09018 -0.09018 0.000001000.00000 129 D50 0.00098 -0.00098 0.000001000.00000 130 D51 -0.00194 0.00194 0.000001000.00000 131 D52 0.10678 -0.10678 0.000001000.00000 132 D53 0.10386 -0.10386 0.000001000.00000 133 D54 0.00289 -0.00289 0.000001000.00000 134 D55 -0.00003 0.00003 0.000001000.00000 135 D56 -0.07852 0.07852 0.000001000.00000 136 D57 -0.08018 0.08018 0.000001000.00000 137 D58 -0.05049 0.05049 0.000001000.00000 138 D59 -0.11112 0.11112 0.000001000.00000 139 D60 -0.11278 0.11278 0.000001000.00000 140 D61 -0.08309 0.08309 0.000001000.00000 141 D62 -0.00642 0.00642 0.000001000.00000 142 D63 -0.00809 0.00809 0.000001000.00000 143 D64 0.02160 -0.02160 0.000001000.00000 144 D65 -0.07866 0.07866 0.000001000.00000 145 D66 -0.05898 0.05898 0.000001000.00000 146 D67 -0.01356 0.01356 0.000001000.00000 147 D68 0.00611 -0.00611 0.000001000.00000 148 D69 -0.00460 0.00460 0.000001000.00000 149 D70 0.01508 -0.01508 0.000001000.00000 150 D71 0.00692 -0.00692 0.000001000.00000 151 D72 -0.00776 0.00776 0.000001000.00000 152 D73 -0.01575 0.01575 0.000001000.00000 153 D74 0.01459 -0.01459 0.000001000.00000 154 D75 -0.00010 0.00010 0.000001000.00000 155 D76 -0.00809 0.00809 0.000001000.00000 156 D77 0.02312 -0.02312 0.000001000.00000 157 D78 0.00843 -0.00843 0.000001000.00000 158 D79 0.00044 -0.00044 0.000001000.00000 159 D80 0.02316 -0.02316 0.000001000.00000 160 D81 0.00646 -0.00646 0.000001000.00000 161 D82 -0.02315 0.02315 0.000001000.00000 162 D83 -0.01988 0.01988 0.000001000.00000 163 D84 -0.00681 0.00681 0.000001000.00000 164 D85 0.02775 -0.02775 0.000001000.00000 165 D86 0.01372 -0.01372 0.000001000.00000 166 D87 0.00498 -0.00498 0.000001000.00000 167 D88 0.04292 -0.04292 0.000001000.00000 168 D89 0.02889 -0.02889 0.000001000.00000 169 D90 0.02015 -0.02015 0.000001000.00000 170 D91 0.00796 -0.00796 0.000001000.00000 171 D92 -0.00607 0.00607 0.000001000.00000 172 D93 -0.01481 0.01481 0.000001000.00000 173 D94 -0.03422 0.03422 0.000001000.00000 174 D95 -0.03186 0.03186 0.000001000.00000 175 D96 -0.03689 0.03689 0.000001000.00000 RFO step: Lambda0=1.135446299D-01 Lambda=-1.97546797D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.288 Iteration 1 RMS(Cart)= 0.04224194 RMS(Int)= 0.00125967 Iteration 2 RMS(Cart)= 0.00121675 RMS(Int)= 0.00059688 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00059688 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83978 -0.02639 0.00000 -0.00355 -0.00293 2.83685 R2 2.53806 -0.00340 0.00000 -0.00228 -0.00214 2.53592 R3 2.06623 -0.00003 0.00000 0.00068 0.00068 2.06692 R4 2.88417 -0.00101 0.00000 0.01349 0.01285 2.89702 R5 3.54213 -0.07919 0.00000 -0.01121 -0.01059 3.53154 R6 2.11295 -0.00668 0.00000 0.00271 0.00271 2.11566 R7 2.85009 0.01423 0.00000 0.00768 0.00733 2.85741 R8 2.11498 0.00171 0.00000 -0.00153 -0.00153 2.11344 R9 2.11633 0.00146 0.00000 -0.00030 -0.00030 2.11604 R10 2.89128 0.00010 0.00000 -0.00153 -0.00014 2.89114 R11 2.11497 0.00178 0.00000 -0.00101 -0.00101 2.11396 R12 2.09966 -0.00266 0.00000 0.00098 0.00156 2.10123 R13 2.84143 -0.02553 0.00000 -0.01594 -0.01644 2.82499 R14 3.55113 -0.07043 0.00000 0.19458 0.19344 3.74457 R15 2.11297 -0.00791 0.00000 -0.00549 -0.00549 2.10747 R16 2.06625 0.00003 0.00000 0.00057 0.00057 2.06682 R17 2.85549 -0.01235 0.00000 0.00364 0.00397 2.85946 R18 2.95981 -0.02362 0.00000 -0.00246 -0.00285 2.95696 R19 2.11861 -0.01177 0.00000 0.00000 0.00000 2.11861 R20 2.64508 -0.00769 0.00000 -0.00399 -0.00318 2.64191 R21 2.30513 0.00151 0.00000 0.00032 0.00032 2.30545 R22 2.64365 -0.00644 0.00000 0.00026 0.00052 2.64416 R23 2.87041 -0.01098 0.00000 -0.00761 -0.00903 2.86138 R24 4.63238 -0.01191 0.00000 -0.17342 -0.17330 4.45908 R25 2.30513 0.00018 0.00000 0.00042 0.00042 2.30555 R26 2.11863 -0.01075 0.00000 -0.00601 -0.00601 2.11263 A1 1.99669 0.00231 0.00000 0.00520 0.00533 2.00202 A2 2.08755 -0.00244 0.00000 -0.00380 -0.00391 2.08365 A3 2.19876 0.00013 0.00000 -0.00158 -0.00164 2.19711 A4 1.86071 0.00723 0.00000 -0.00693 -0.00639 1.85432 A5 2.07397 -0.02291 0.00000 0.06769 0.06779 2.14176 A6 1.96990 0.00469 0.00000 -0.01051 -0.01101 1.95889 A7 1.76038 0.00988 0.00000 -0.02731 -0.02796 1.73242 A8 1.93560 -0.00073 0.00000 -0.00780 -0.00823 1.92737 A9 1.85159 0.00287 0.00000 -0.01919 -0.01931 1.83228 A10 1.93087 -0.00431 0.00000 -0.00364 -0.00426 1.92661 A11 1.90084 -0.00009 0.00000 0.00522 0.00546 1.90630 A12 1.90490 0.00277 0.00000 0.00140 0.00148 1.90638 A13 1.91732 0.00396 0.00000 0.00704 0.00750 1.92483 A14 1.92887 -0.00081 0.00000 -0.00689 -0.00700 1.92187 A15 1.88009 -0.00142 0.00000 -0.00295 -0.00304 1.87706 A16 1.93236 -0.00470 0.00000 -0.00277 -0.00282 1.92954 A17 1.91520 0.00382 0.00000 0.00670 0.00740 1.92260 A18 1.92759 0.00085 0.00000 -0.00073 -0.00314 1.92445 A19 1.90396 0.00266 0.00000 0.00708 0.00631 1.91027 A20 1.90065 -0.00021 0.00000 -0.01338 -0.01127 1.88937 A21 1.88323 -0.00236 0.00000 0.00324 0.00355 1.88678 A22 1.85716 0.00550 0.00000 0.00906 0.00958 1.86674 A23 1.73668 0.01144 0.00000 -0.07158 -0.07095 1.66573 A24 1.94053 -0.00090 0.00000 0.01037 0.00927 1.94980 A25 2.05451 -0.02156 0.00000 0.03357 0.03234 2.08685 A26 1.97007 0.00486 0.00000 0.01779 0.01785 1.98792 A27 1.89024 0.00192 0.00000 -0.00907 -0.00975 1.88049 A28 1.99820 0.00328 0.00000 -0.00332 -0.00421 1.99399 A29 2.19810 -0.00043 0.00000 0.00082 0.00126 2.19935 A30 2.08671 -0.00286 0.00000 0.00242 0.00288 2.08958 A31 1.99385 -0.00790 0.00000 -0.00085 -0.00006 1.99379 A32 1.81750 0.01215 0.00000 0.00044 0.00005 1.81755 A33 1.92167 -0.00688 0.00000 0.01760 0.01727 1.93895 A34 1.81334 0.00068 0.00000 -0.00465 -0.00535 1.80799 A35 1.93600 0.00356 0.00000 -0.00114 -0.00109 1.93491 A36 1.97748 -0.00082 0.00000 -0.01347 -0.01307 1.96442 A37 1.93771 0.00344 0.00000 0.00362 0.00350 1.94121 A38 2.29535 0.00466 0.00000 -0.00010 -0.00008 2.29528 A39 2.03589 -0.00648 0.00000 -0.00194 -0.00195 2.03394 A40 1.92589 -0.00777 0.00000 -0.00260 -0.00287 1.92302 A41 1.93012 0.00202 0.00000 0.00150 0.00124 1.93137 A42 1.71637 -0.00116 0.00000 0.01555 0.01601 1.73239 A43 2.02510 -0.00263 0.00000 -0.00249 -0.00191 2.02320 A44 1.40481 0.00543 0.00000 0.00819 0.00696 1.41178 A45 2.32027 0.00106 0.00000 0.00142 0.00106 2.32133 A46 1.51428 -0.00102 0.00000 -0.01641 -0.01586 1.49842 A47 1.87504 0.00355 0.00000 -0.01730 -0.01772 1.85732 A48 1.99023 -0.00246 0.00000 0.00333 0.00202 1.99224 A49 1.89577 -0.00328 0.00000 -0.01014 -0.00915 1.88663 A50 1.81559 0.00143 0.00000 0.00348 0.00449 1.82008 A51 1.96027 0.00042 0.00000 0.00572 0.00530 1.96557 A52 1.92676 0.00065 0.00000 0.01496 0.01473 1.94149 A53 1.90725 -0.01812 0.00000 0.07302 0.07271 1.97996 D1 1.00288 -0.00096 0.00000 0.00399 0.00423 1.00711 D2 -0.96712 -0.00600 0.00000 0.00605 0.00674 -0.96038 D3 3.13213 0.00596 0.00000 -0.01694 -0.01681 3.11532 D4 -2.11935 -0.00074 0.00000 0.01344 0.01365 -2.10570 D5 2.19383 -0.00578 0.00000 0.01550 0.01616 2.20999 D6 0.00989 0.00618 0.00000 -0.00749 -0.00738 0.00251 D7 -0.00026 0.00005 0.00000 -0.00291 -0.00224 -0.00250 D8 -3.12117 0.00056 0.00000 0.00170 0.00193 -3.11925 D9 3.12054 -0.00022 0.00000 -0.01308 -0.01240 3.10814 D10 -0.00038 0.00029 0.00000 -0.00846 -0.00823 -0.00861 D11 -0.96012 0.00637 0.00000 -0.00743 -0.00794 -0.96806 D12 1.14887 0.00852 0.00000 0.00237 0.00220 1.15107 D13 -3.08609 0.00833 0.00000 0.00258 0.00251 -3.08358 D14 1.21673 -0.01149 0.00000 0.05264 0.05202 1.26875 D15 -2.95747 -0.00934 0.00000 0.06244 0.06216 -2.89530 D16 -0.90924 -0.00953 0.00000 0.06265 0.06247 -0.84676 D17 -3.11090 -0.00367 0.00000 0.01475 0.01444 -3.09646 D18 -1.00191 -0.00152 0.00000 0.02455 0.02458 -0.97733 D19 1.04632 -0.00171 0.00000 0.02476 0.02489 1.07121 D20 2.86253 0.01135 0.00000 -0.01310 -0.01366 2.84887 D21 0.89652 0.00698 0.00000 -0.00745 -0.00730 0.88921 D22 -1.22883 0.00442 0.00000 -0.00094 -0.00086 -1.22970 D23 0.83848 0.00645 0.00000 -0.01784 -0.01779 0.82069 D24 -1.12753 0.00208 0.00000 -0.01218 -0.01143 -1.13896 D25 3.03030 -0.00048 0.00000 -0.00567 -0.00499 3.02531 D26 -1.18061 0.00217 0.00000 0.00874 0.00832 -1.17229 D27 3.13657 -0.00220 0.00000 0.01439 0.01468 -3.13194 D28 1.01122 -0.00476 0.00000 0.02091 0.02112 1.03233 D29 -0.00188 -0.00252 0.00000 0.01557 0.01634 0.01446 D30 2.10073 0.00027 0.00000 0.02697 0.02725 2.12798 D31 -2.10849 0.00027 0.00000 0.03468 0.03431 -2.07417 D32 -2.10105 -0.00222 0.00000 0.00685 0.00741 -2.09364 D33 0.00157 0.00057 0.00000 0.01824 0.01831 0.01988 D34 2.07553 0.00057 0.00000 0.02595 0.02537 2.10091 D35 2.10992 -0.00244 0.00000 0.01034 0.01082 2.12074 D36 -2.07064 0.00035 0.00000 0.02173 0.02172 -2.04892 D37 0.00332 0.00034 0.00000 0.02944 0.02878 0.03211 D38 0.96075 -0.00341 0.00000 -0.00718 -0.00710 0.95364 D39 -1.18150 0.01320 0.00000 -0.01528 -0.01472 -1.19622 D40 3.11241 0.00564 0.00000 0.02698 0.02749 3.13989 D41 -1.14855 -0.00692 0.00000 -0.01833 -0.01863 -1.16718 D42 2.99238 0.00969 0.00000 -0.02642 -0.02624 2.96614 D43 1.00311 0.00214 0.00000 0.01584 0.01596 1.01907 D44 3.08328 -0.00547 0.00000 -0.01861 -0.02001 3.06327 D45 0.94103 0.01114 0.00000 -0.02671 -0.02762 0.91341 D46 -1.04824 0.00358 0.00000 0.01555 0.01458 -1.03366 D47 1.42529 0.00052 0.00000 -0.08007 -0.08076 1.34453 D48 -0.70015 0.00595 0.00000 -0.06746 -0.06811 -0.76826 D49 -2.76459 0.00422 0.00000 -0.07034 -0.07139 -2.83598 D50 -0.99971 0.00045 0.00000 -0.00141 -0.00167 -1.00137 D51 2.12264 0.00000 0.00000 -0.00572 -0.00556 2.11708 D52 0.92773 0.00733 0.00000 -0.06693 -0.06730 0.86043 D53 -2.23311 0.00687 0.00000 -0.07125 -0.07120 -2.30430 D54 -3.13278 -0.00517 0.00000 -0.03146 -0.03161 3.11880 D55 -0.01043 -0.00562 0.00000 -0.03577 -0.03550 -0.04593 D56 1.13986 -0.00181 0.00000 0.04039 0.03965 1.17951 D57 -0.86232 -0.00446 0.00000 0.04529 0.04425 -0.81807 D58 -3.01893 -0.00110 0.00000 0.03121 0.03066 -2.98827 D59 -0.85500 -0.00682 0.00000 0.06201 0.06216 -0.79284 D60 -2.85718 -0.00948 0.00000 0.06691 0.06676 -2.79042 D61 1.26940 -0.00611 0.00000 0.05283 0.05317 1.32257 D62 -3.11548 0.00302 0.00000 0.01644 0.01683 -3.09865 D63 1.16552 0.00037 0.00000 0.02134 0.02143 1.18695 D64 -0.99108 0.00373 0.00000 0.00726 0.00784 -0.98325 D65 -2.01302 -0.01470 0.00000 0.02791 0.02865 -1.98437 D66 0.93783 -0.00466 0.00000 0.03826 0.03858 0.97641 D67 -0.04453 -0.00348 0.00000 0.02530 0.02552 -0.01901 D68 2.90632 0.00657 0.00000 0.03565 0.03545 2.94177 D69 2.08589 -0.00215 0.00000 0.00578 0.00620 2.09209 D70 -1.24645 0.00790 0.00000 0.01613 0.01613 -1.23032 D71 -0.01347 -0.00080 0.00000 -0.01782 -0.01636 -0.02983 D72 2.10230 -0.00119 0.00000 -0.02052 -0.02024 2.08206 D73 -2.09707 0.00069 0.00000 0.00250 0.00313 -2.09394 D74 -2.10606 0.00251 0.00000 -0.01505 -0.01401 -2.12008 D75 0.00970 0.00212 0.00000 -0.01775 -0.01789 -0.00818 D76 2.09352 0.00400 0.00000 0.00527 0.00548 2.09900 D77 2.07446 -0.00182 0.00000 -0.00339 -0.00241 2.07205 D78 -2.09296 -0.00221 0.00000 -0.00609 -0.00629 -2.09924 D79 -0.00914 -0.00033 0.00000 0.01693 0.01708 0.00794 D80 0.06490 0.00314 0.00000 -0.02327 -0.02348 0.04142 D81 -2.91719 -0.00641 0.00000 -0.03203 -0.03189 -2.94908 D82 -0.05773 -0.00159 0.00000 0.01069 0.01078 -0.04695 D83 1.38945 0.00402 0.00000 0.02523 0.02418 1.41362 D84 2.96831 0.00191 0.00000 0.01405 0.01387 2.98218 D85 2.06457 0.00366 0.00000 -0.01160 -0.01204 2.05253 D86 0.02761 -0.00027 0.00000 0.00540 0.00549 0.03311 D87 -2.07886 -0.00194 0.00000 -0.01103 -0.01123 -2.09009 D88 0.39944 0.00322 0.00000 -0.03110 -0.03163 0.36782 D89 -1.63751 -0.00071 0.00000 -0.01410 -0.01409 -1.65161 D90 2.53920 -0.00238 0.00000 -0.03054 -0.03082 2.50838 D91 -0.93502 -0.00033 0.00000 -0.01537 -0.01559 -0.95061 D92 -2.97198 -0.00426 0.00000 0.00163 0.00195 -2.97003 D93 1.20473 -0.00593 0.00000 -0.01480 -0.01478 1.18996 D94 -1.77653 -0.00161 0.00000 0.04548 0.04682 -1.72971 D95 0.13671 0.00111 0.00000 0.04584 0.04693 0.18364 D96 2.48477 0.00119 0.00000 0.05009 0.05094 2.53571 Item Value Threshold Converged? Maximum Force 0.079188 0.000450 NO RMS Force 0.010425 0.000300 NO Maximum Displacement 0.162544 0.001800 NO RMS Displacement 0.042177 0.001200 NO Predicted change in Energy= 2.091103D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879222 -0.680062 1.262849 2 6 0 1.048726 -1.280701 -0.102467 3 6 0 2.382448 -0.750804 -0.641531 4 6 0 2.396459 0.761036 -0.618710 5 6 0 1.084831 1.301783 -0.046092 6 6 0 0.896273 0.661472 1.291528 7 6 0 -0.055161 -0.839098 -1.544294 8 6 0 0.504260 -1.225624 -2.896070 9 8 0 0.799101 -0.095081 -3.663826 10 6 0 0.538272 1.067778 -2.930633 11 6 0 -0.038621 0.725305 -1.573193 12 1 0 0.782998 -1.338717 2.130741 13 1 0 1.055247 -2.399907 -0.075122 14 1 0 3.218363 -1.155738 -0.018586 15 1 0 2.530785 -1.121540 -1.687672 16 1 0 3.252784 1.129309 -0.000255 17 1 0 2.517516 1.160616 -1.649270 18 1 0 1.075086 2.416633 -0.018741 19 1 0 0.808940 1.286768 2.184606 20 1 0 -1.086658 -1.255708 -1.405128 21 8 0 0.880932 -2.298347 -3.338528 22 8 0 0.919842 2.111961 -3.433214 23 1 0 -1.056561 1.168552 -1.442222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501194 0.000000 3 C 2.427212 1.533035 0.000000 4 C 2.814078 2.500316 1.512077 0.000000 5 C 2.383969 2.583351 2.500294 1.529924 0.000000 6 C 1.341949 2.395516 2.817793 2.430943 1.494918 7 C 2.962839 1.868809 2.600907 3.070437 2.850889 8 C 4.211275 2.846699 2.972540 3.565615 3.853210 9 O 4.961929 3.761819 3.474367 3.543617 3.888556 10 C 4.555928 3.711393 3.456619 2.981935 2.945176 11 C 3.295546 2.714667 2.984705 2.615708 1.981542 12 H 1.093765 2.249710 3.254133 3.817290 3.435396 13 H 2.186096 1.119560 2.191307 3.476479 3.701923 14 H 2.709229 2.174851 1.118386 2.170184 3.254554 15 H 3.410005 2.175938 1.119759 2.169059 3.264668 16 H 3.240841 3.267486 2.168765 1.118661 2.175285 17 H 3.814779 3.241908 2.165019 1.111923 2.154691 18 H 3.357135 3.698375 3.482774 2.201588 1.115228 19 H 2.173246 3.446751 3.822915 3.264229 2.247744 20 H 3.363651 2.501483 3.587855 4.100953 3.619821 21 O 4.877655 3.396447 3.453004 4.365096 4.882893 22 O 5.463520 4.756117 4.257715 3.453524 3.486575 23 H 3.805527 3.496572 4.018932 3.573177 2.559784 6 7 8 9 10 6 C 0.000000 7 C 3.346465 0.000000 8 C 4.609857 1.513160 0.000000 9 O 5.013716 2.403276 1.398037 0.000000 10 C 4.256747 2.431105 2.293915 1.399231 0.000000 11 C 3.014088 1.564758 2.418853 2.396989 1.514178 12 H 2.172064 3.802370 5.035803 5.926542 5.609689 13 H 3.356344 2.414043 3.104880 4.272778 4.521731 14 H 3.226570 3.625467 3.956154 4.501733 4.539486 15 H 3.837498 2.605273 2.361750 2.820909 3.210634 16 H 2.727768 4.147431 4.635282 4.576182 3.994931 17 H 3.394977 3.260144 3.361822 2.930556 2.359643 18 H 2.197583 3.768893 4.676633 4.435258 3.253719 19 H 1.093714 4.378433 5.676109 6.009472 5.127074 20 H 3.857402 1.121122 2.180557 3.163045 3.219650 21 O 5.495287 2.494986 1.219994 2.228653 3.408019 22 O 4.942435 3.636949 3.405981 2.222340 1.220042 23 H 3.397659 2.245857 3.206542 3.158444 2.183807 11 12 13 14 15 11 C 0.000000 12 H 4.319071 0.000000 13 H 3.634243 2.462940 0.000000 14 H 4.069775 3.253320 2.496042 0.000000 15 H 3.166352 4.205021 2.532144 1.805487 0.000000 16 H 3.670245 4.090494 4.158142 2.285380 2.904304 17 H 2.594054 4.852185 4.158545 2.918187 2.282517 18 H 2.552890 4.336847 4.816911 4.165990 4.174093 19 H 3.892898 2.626166 4.331121 4.077403 4.874344 20 H 2.247452 4.000609 2.768730 4.523903 3.630939 21 O 3.620008 5.553682 3.269636 4.217957 2.613851 22 O 2.510208 6.548550 5.626018 5.255544 4.012179 23 H 1.117955 4.736712 4.366073 5.069915 4.263075 16 17 18 19 20 16 H 0.000000 17 H 1.805782 0.000000 18 H 2.529804 2.513326 0.000000 19 H 3.281887 4.199256 2.490415 0.000000 20 H 5.147108 4.346066 4.481215 4.789954 0.000000 21 O 5.340279 4.182873 5.769724 6.585077 2.948990 22 O 4.265376 2.576834 3.431552 5.679186 4.413657 23 H 4.544366 3.580077 2.850951 4.080190 2.424730 21 22 23 21 O 0.000000 22 O 4.411496 0.000000 23 H 4.401050 2.959770 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.600231 -0.756257 -0.460264 2 6 0 -1.250277 -1.293222 -0.082272 3 6 0 -0.930358 -0.714313 1.300736 4 6 0 -1.016099 0.795070 1.272638 5 6 0 -1.415684 1.284542 -0.120709 6 6 0 -2.685312 0.582818 -0.481831 7 6 0 0.316165 -0.810676 -0.979969 8 6 0 1.588034 -1.126747 -0.223597 9 8 0 2.259078 0.041816 0.148784 10 6 0 1.524541 1.166200 -0.243722 11 6 0 0.279073 0.753520 -0.999527 12 1 0 -3.417922 -1.453970 -0.662503 13 1 0 -1.232975 -2.412213 -0.051072 14 1 0 -1.650068 -1.129678 2.049252 15 1 0 0.097740 -1.036002 1.606335 16 1 0 -1.765582 1.152621 2.022194 17 1 0 -0.030650 1.241598 1.529300 18 1 0 -1.486429 2.396728 -0.162796 19 1 0 -3.581127 1.166657 -0.711738 20 1 0 0.343647 -1.253044 -2.009760 21 8 0 2.014800 -2.171542 0.239717 22 8 0 1.924412 2.238608 0.178828 23 1 0 0.277926 1.170644 -2.036748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3153922 0.8053940 0.6142090 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6024266455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_exo_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.007284 -0.002978 -0.008604 Ang= 1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.385615343519E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.20D-01 Max=2.42D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.96D-02 Max=1.85D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=6.86D-03 Max=5.33D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.44D-03 Max=9.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.58D-04 Max=2.15D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.56D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.82D-06 Max=6.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.46D-06 Max=1.54D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=2.23D-07 Max=1.71D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=3.93D-08 Max=4.39D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=6.06D-09 Max=4.79D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 94.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.019535418 -0.004357671 -0.027025971 2 6 -0.004008919 -0.005589973 -0.044495978 3 6 -0.007138630 -0.007052461 -0.000055189 4 6 -0.008400466 0.007669433 0.004022755 5 6 0.002381546 -0.007385495 -0.038242960 6 6 -0.018127179 0.004912655 -0.027087562 7 6 0.019561104 0.034783097 0.051812966 8 6 0.014818122 0.001350388 0.028840886 9 8 -0.004829744 -0.001929242 -0.004170109 10 6 0.008921509 -0.002754836 0.029443093 11 6 0.010279004 -0.020999970 0.042021086 12 1 -0.000527284 -0.001129982 -0.000903139 13 1 -0.007557124 0.006600707 -0.003753968 14 1 0.000921857 -0.001120614 0.000858735 15 1 0.002776226 -0.001326504 -0.000398983 16 1 0.001039700 0.001363391 0.000662321 17 1 0.005083812 0.003141962 -0.005154198 18 1 -0.010223473 -0.007610742 -0.006495203 19 1 -0.000345200 0.001084192 -0.000724526 20 1 0.013399893 0.000133954 0.006702973 21 8 -0.005793234 -0.001034983 -0.007510489 22 8 -0.005091779 0.000794024 -0.004443114 23 1 0.012395676 0.000458671 0.006096577 ------------------------------------------------------------------- Cartesian Forces: Max 0.051812966 RMS 0.015040783 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.077117107 RMS 0.010302946 Search for a saddle point. Step number 2 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 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00886 -0.00079 0.00061 0.00346 0.00627 Eigenvalues --- 0.01032 0.01081 0.01150 0.01577 0.01840 Eigenvalues --- 0.02075 0.02268 0.02407 0.02620 0.02733 Eigenvalues --- 0.03017 0.03065 0.03207 0.03527 0.03619 Eigenvalues --- 0.03841 0.04011 0.04238 0.04415 0.04598 Eigenvalues --- 0.05254 0.05322 0.05754 0.06831 0.07473 Eigenvalues --- 0.08163 0.10032 0.10231 0.10319 0.10475 Eigenvalues --- 0.11788 0.12399 0.14727 0.17172 0.17696 Eigenvalues --- 0.23651 0.27066 0.28242 0.29413 0.30595 Eigenvalues --- 0.31322 0.32443 0.32483 0.32908 0.33332 Eigenvalues --- 0.34041 0.34543 0.35707 0.36558 0.36953 Eigenvalues --- 0.38174 0.38486 0.40595 0.46348 0.55506 Eigenvalues --- 0.70991 1.18198 1.190831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R14 R5 D3 D48 D29 1 0.50981 -0.45965 -0.13543 -0.13435 0.13372 D49 D47 D31 D2 D35 1 -0.12824 -0.12441 0.12222 -0.12130 0.12050 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00127 0.00127 -0.11204 -0.00079 2 R2 0.00003 -0.00003 -0.00059 -0.00886 3 R3 -0.00020 0.00020 0.00654 0.00061 4 R4 -0.00212 0.00212 -0.01136 0.00346 5 R5 -0.58445 0.58445 0.00113 0.00627 6 R6 0.00096 -0.00096 -0.00078 0.01032 7 R7 -0.00974 0.00974 -0.00036 0.01081 8 R8 -0.00070 0.00070 -0.00180 0.01150 9 R9 0.00108 -0.00108 0.00105 0.01577 10 R10 -0.00834 0.00834 0.00194 0.01840 11 R11 -0.00051 0.00051 -0.00328 0.02075 12 R12 -0.00489 0.00489 0.00421 0.02268 13 R13 -0.00148 0.00148 0.00176 0.02407 14 R14 -0.51499 0.51499 -0.00336 0.02620 15 R15 -0.00188 0.00188 0.00554 0.02733 16 R16 -0.00025 0.00025 0.00729 0.03017 17 R17 0.00010 -0.00010 -0.00157 0.03065 18 R18 0.00976 -0.00976 -0.00390 0.03207 19 R19 -0.00024 0.00024 0.00228 0.03527 20 R20 -0.00024 0.00024 -0.00680 0.03619 21 R21 0.00022 -0.00022 -0.00296 0.03841 22 R22 0.00188 -0.00188 0.00361 0.04011 23 R23 0.00412 -0.00412 0.00465 0.04238 24 R24 0.14368 -0.14368 -0.00273 0.04415 25 R25 0.00025 -0.00025 -0.00059 0.04598 26 R26 -0.00233 0.00233 -0.00470 0.05254 27 A1 0.00112 -0.00112 -0.00101 0.05322 28 A2 -0.00130 0.00130 -0.00226 0.05754 29 A3 -0.00010 0.00010 0.01196 0.06831 30 A4 -0.00713 0.00713 -0.00247 0.07473 31 A5 -0.16140 0.16140 -0.00166 0.08163 32 A6 0.00231 -0.00231 0.00167 0.10032 33 A7 0.14362 -0.14362 -0.00289 0.10231 34 A8 -0.00788 0.00788 0.00456 0.10319 35 A9 0.05130 -0.05130 0.00241 0.10475 36 A10 0.00401 -0.00401 0.00224 0.11788 37 A11 0.00156 -0.00156 -0.00253 0.12399 38 A12 -0.00242 0.00242 0.00547 0.14727 39 A13 -0.00042 0.00042 -0.00378 0.17172 40 A14 -0.00229 0.00229 -0.00156 0.17696 41 A15 -0.00056 0.00056 -0.00651 0.23651 42 A16 0.00343 -0.00343 0.00463 0.27066 43 A17 -0.00178 0.00178 0.01493 0.28242 44 A18 0.00238 -0.00238 0.00253 0.29413 45 A19 0.00514 -0.00514 -0.00118 0.30595 46 A20 -0.01182 0.01182 0.00045 0.31322 47 A21 0.00251 -0.00251 0.00037 0.32443 48 A22 -0.00352 0.00352 -0.00432 0.32483 49 A23 0.13811 -0.13811 -0.00591 0.32908 50 A24 0.00204 -0.00204 -0.00139 0.33332 51 A25 -0.14784 0.14784 0.00602 0.34041 52 A26 0.01083 -0.01083 -0.00317 0.34543 53 A27 0.02363 -0.02363 0.00096 0.35707 54 A28 0.00196 -0.00196 0.00391 0.36558 55 A29 -0.00095 0.00095 0.00233 0.36953 56 A30 -0.00121 0.00121 -0.00884 0.38174 57 A31 -0.04631 0.04631 -0.00738 0.38486 58 A32 0.06855 -0.06855 0.00320 0.40595 59 A33 -0.03100 0.03100 -0.01024 0.46348 60 A34 -0.00009 0.00009 -0.01102 0.55506 61 A35 -0.00752 0.00752 -0.00349 0.70991 62 A36 0.02476 -0.02476 -0.00029 1.18198 63 A37 -0.00122 0.00122 -0.00078 1.19083 64 A38 -0.00860 0.00860 0.000001000.00000 65 A39 0.00425 -0.00425 0.000001000.00000 66 A40 0.00352 -0.00352 0.000001000.00000 67 A41 -0.00286 0.00286 0.000001000.00000 68 A42 -0.01188 0.01188 0.000001000.00000 69 A43 -0.00103 0.00103 0.000001000.00000 70 A44 0.02148 -0.02148 0.000001000.00000 71 A45 0.00130 -0.00130 0.000001000.00000 72 A46 -0.02876 0.02876 0.000001000.00000 73 A47 0.01298 -0.01298 0.000001000.00000 74 A48 -0.02335 0.02335 0.000001000.00000 75 A49 -0.00928 0.00928 0.000001000.00000 76 A50 -0.00141 0.00141 0.000001000.00000 77 A51 0.02737 -0.02737 0.000001000.00000 78 A52 -0.00401 0.00401 0.000001000.00000 79 A53 -0.15704 0.15704 0.000001000.00000 80 D1 -0.00098 0.00098 0.000001000.00000 81 D2 -0.09099 0.09099 0.000001000.00000 82 D3 -0.01394 0.01394 0.000001000.00000 83 D4 0.00910 -0.00910 0.000001000.00000 84 D5 -0.08090 0.08090 0.000001000.00000 85 D6 -0.00386 0.00386 0.000001000.00000 86 D7 -0.00202 0.00202 0.000001000.00000 87 D8 0.00720 -0.00720 0.000001000.00000 88 D9 -0.01289 0.01289 0.000001000.00000 89 D10 -0.00367 0.00367 0.000001000.00000 90 D11 -0.00179 0.00179 0.000001000.00000 91 D12 0.00125 -0.00125 0.000001000.00000 92 D13 0.00008 -0.00008 0.000001000.00000 93 D14 -0.11555 0.11555 0.000001000.00000 94 D15 -0.11251 0.11251 0.000001000.00000 95 D16 -0.11367 0.11367 0.000001000.00000 96 D17 0.00437 -0.00437 0.000001000.00000 97 D18 0.00740 -0.00740 0.000001000.00000 98 D19 0.00624 -0.00624 0.000001000.00000 99 D20 0.10547 -0.10547 0.000001000.00000 100 D21 0.08630 -0.08630 0.000001000.00000 101 D22 0.03162 -0.03162 0.000001000.00000 102 D23 0.08067 -0.08067 0.000001000.00000 103 D24 0.06150 -0.06150 0.000001000.00000 104 D25 0.00681 -0.00681 0.000001000.00000 105 D26 0.02117 -0.02117 0.000001000.00000 106 D27 0.00200 -0.00200 0.000001000.00000 107 D28 -0.05268 0.05268 0.000001000.00000 108 D29 0.00328 -0.00328 0.000001000.00000 109 D30 0.01079 -0.01079 0.000001000.00000 110 D31 0.01427 -0.01427 0.000001000.00000 111 D32 -0.00101 0.00101 0.000001000.00000 112 D33 0.00650 -0.00650 0.000001000.00000 113 D34 0.00998 -0.00998 0.000001000.00000 114 D35 0.00136 -0.00136 0.000001000.00000 115 D36 0.00887 -0.00887 0.000001000.00000 116 D37 0.01235 -0.01235 0.000001000.00000 117 D38 -0.00322 0.00322 0.000001000.00000 118 D39 0.10031 -0.10031 0.000001000.00000 119 D40 0.00928 -0.00928 0.000001000.00000 120 D41 -0.00658 0.00658 0.000001000.00000 121 D42 0.09695 -0.09695 0.000001000.00000 122 D43 0.00592 -0.00592 0.000001000.00000 123 D44 -0.00570 0.00570 0.000001000.00000 124 D45 0.09783 -0.09783 0.000001000.00000 125 D46 0.00680 -0.00680 0.000001000.00000 126 D47 0.07769 -0.07769 0.000001000.00000 127 D48 0.07948 -0.07948 0.000001000.00000 128 D49 0.07849 -0.07849 0.000001000.00000 129 D50 0.00275 -0.00275 0.000001000.00000 130 D51 -0.00583 0.00583 0.000001000.00000 131 D52 0.10069 -0.10069 0.000001000.00000 132 D53 0.09210 -0.09210 0.000001000.00000 133 D54 -0.00446 0.00446 0.000001000.00000 134 D55 -0.01305 0.01305 0.000001000.00000 135 D56 -0.06858 0.06858 0.000001000.00000 136 D57 -0.06267 0.06267 0.000001000.00000 137 D58 -0.03394 0.03394 0.000001000.00000 138 D59 -0.10416 0.10416 0.000001000.00000 139 D60 -0.09825 0.09825 0.000001000.00000 140 D61 -0.06952 0.06952 0.000001000.00000 141 D62 -0.00557 0.00557 0.000001000.00000 142 D63 0.00033 -0.00033 0.000001000.00000 143 D64 0.02906 -0.02906 0.000001000.00000 144 D65 -0.08281 0.08281 0.000001000.00000 145 D66 -0.12128 0.12128 0.000001000.00000 146 D67 -0.02242 0.02242 0.000001000.00000 147 D68 -0.06090 0.06090 0.000001000.00000 148 D69 0.00304 -0.00304 0.000001000.00000 149 D70 -0.03544 0.03544 0.000001000.00000 150 D71 -0.00405 0.00405 0.000001000.00000 151 D72 -0.02534 0.02534 0.000001000.00000 152 D73 -0.01622 0.01622 0.000001000.00000 153 D74 0.01863 -0.01863 0.000001000.00000 154 D75 -0.00266 0.00266 0.000001000.00000 155 D76 0.00646 -0.00646 0.000001000.00000 156 D77 0.01492 -0.01492 0.000001000.00000 157 D78 -0.00637 0.00637 0.000001000.00000 158 D79 0.00275 -0.00275 0.000001000.00000 159 D80 0.04115 -0.04115 0.000001000.00000 160 D81 0.07468 -0.07468 0.000001000.00000 161 D82 -0.04276 0.04276 0.000001000.00000 162 D83 -0.02429 0.02429 0.000001000.00000 163 D84 -0.06255 0.06255 0.000001000.00000 164 D85 0.03000 -0.03000 0.000001000.00000 165 D86 0.02688 -0.02688 0.000001000.00000 166 D87 -0.00295 0.00295 0.000001000.00000 167 D88 0.03467 -0.03467 0.000001000.00000 168 D89 0.03156 -0.03156 0.000001000.00000 169 D90 0.00173 -0.00173 0.000001000.00000 170 D91 0.05466 -0.05466 0.000001000.00000 171 D92 0.05154 -0.05154 0.000001000.00000 172 D93 0.02171 -0.02171 0.000001000.00000 173 D94 -0.02534 0.02534 0.000001000.00000 174 D95 -0.02443 0.02443 0.000001000.00000 175 D96 -0.02011 0.02011 0.000001000.00000 RFO step: Lambda0=1.116460313D-01 Lambda=-1.84063665D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.290 Iteration 1 RMS(Cart)= 0.03547847 RMS(Int)= 0.00156909 Iteration 2 RMS(Cart)= 0.00223865 RMS(Int)= 0.00030176 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00030176 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83685 -0.02633 0.00000 -0.01515 -0.01530 2.82155 R2 2.53592 -0.00092 0.00000 -0.00109 -0.00100 2.53491 R3 2.06692 0.00001 0.00000 0.00047 0.00047 2.06739 R4 2.89702 -0.00198 0.00000 -0.00243 -0.00210 2.89492 R5 3.53154 -0.07712 0.00000 0.21972 0.21971 3.75125 R6 2.11566 -0.00673 0.00000 -0.00650 -0.00650 2.10916 R7 2.85741 0.01317 0.00000 0.00903 0.00868 2.86609 R8 2.11344 0.00157 0.00000 0.00056 0.00056 2.11401 R9 2.11604 0.00118 0.00000 0.00008 0.00008 2.11612 R10 2.89114 -0.00272 0.00000 0.01276 0.01250 2.90364 R11 2.11396 0.00161 0.00000 -0.00147 -0.00147 2.11249 R12 2.10123 -0.00292 0.00000 0.00186 0.00222 2.10345 R13 2.82499 -0.02489 0.00000 -0.00174 -0.00152 2.82347 R14 3.74457 -0.06685 0.00000 -0.01003 -0.01003 3.73454 R15 2.10747 -0.00768 0.00000 0.00068 0.00068 2.10816 R16 2.06682 0.00006 0.00000 0.00064 0.00064 2.06747 R17 2.85946 -0.01253 0.00000 -0.00961 -0.00970 2.84976 R18 2.95696 -0.02393 0.00000 -0.00957 -0.00949 2.94747 R19 2.11861 -0.01155 0.00000 -0.00655 -0.00655 2.11206 R20 2.64191 -0.00709 0.00000 0.00084 0.00094 2.64284 R21 2.30545 0.00185 0.00000 0.00012 0.00012 2.30558 R22 2.64416 -0.00570 0.00000 -0.00434 -0.00418 2.63998 R23 2.86138 -0.01029 0.00000 0.00368 0.00328 2.86466 R24 4.45908 -0.00825 0.00000 -0.15706 -0.15703 4.30205 R25 2.30555 0.00092 0.00000 0.00018 0.00018 2.30572 R26 2.11263 -0.01039 0.00000 0.00072 0.00072 2.11335 A1 2.00202 0.00276 0.00000 -0.00381 -0.00430 1.99772 A2 2.08365 -0.00282 0.00000 0.00305 0.00330 2.08694 A3 2.19711 0.00004 0.00000 0.00087 0.00110 2.19822 A4 1.85432 0.00557 0.00000 0.01491 0.01525 1.86957 A5 2.14176 -0.02424 0.00000 0.02256 0.02163 2.16339 A6 1.95889 0.00535 0.00000 0.02119 0.02104 1.97993 A7 1.73242 0.01159 0.00000 -0.06119 -0.06074 1.67168 A8 1.92737 0.00017 0.00000 0.01778 0.01614 1.94351 A9 1.83228 0.00342 0.00000 -0.02186 -0.02150 1.81077 A10 1.92661 -0.00347 0.00000 -0.00135 -0.00142 1.92519 A11 1.90630 0.00005 0.00000 -0.00168 -0.00183 1.90447 A12 1.90638 0.00239 0.00000 0.00530 0.00549 1.91187 A13 1.92483 0.00358 0.00000 0.00514 0.00548 1.93031 A14 1.92187 -0.00110 0.00000 -0.00544 -0.00573 1.91614 A15 1.87706 -0.00138 0.00000 -0.00194 -0.00194 1.87511 A16 1.92954 -0.00270 0.00000 -0.00516 -0.00588 1.92365 A17 1.92260 0.00291 0.00000 0.00391 0.00433 1.92693 A18 1.92445 0.00080 0.00000 0.00708 0.00687 1.93132 A19 1.91027 0.00226 0.00000 0.00984 0.00997 1.92024 A20 1.88937 -0.00193 0.00000 -0.01262 -0.01211 1.87727 A21 1.88678 -0.00138 0.00000 -0.00321 -0.00336 1.88342 A22 1.86674 0.00391 0.00000 -0.00762 -0.00705 1.85969 A23 1.66573 0.01235 0.00000 -0.02454 -0.02474 1.64099 A24 1.94980 0.00012 0.00000 -0.00840 -0.00870 1.94111 A25 2.08685 -0.02245 0.00000 0.05707 0.05693 2.14378 A26 1.98792 0.00566 0.00000 -0.01033 -0.01084 1.97708 A27 1.88049 0.00205 0.00000 -0.01078 -0.01107 1.86943 A28 1.99399 0.00380 0.00000 0.00472 0.00456 1.99855 A29 2.19935 -0.00062 0.00000 -0.00136 -0.00129 2.19806 A30 2.08958 -0.00319 0.00000 -0.00357 -0.00352 2.08606 A31 1.99379 -0.00917 0.00000 0.00590 0.00570 1.99950 A32 1.81755 0.01263 0.00000 -0.03293 -0.03330 1.78424 A33 1.93895 -0.00666 0.00000 0.00534 0.00544 1.94438 A34 1.80799 0.00125 0.00000 0.00618 0.00650 1.81449 A35 1.93491 0.00344 0.00000 0.01320 0.01310 1.94801 A36 1.96442 -0.00044 0.00000 -0.00065 -0.00100 1.96342 A37 1.94121 0.00294 0.00000 0.00090 0.00029 1.94150 A38 2.29528 0.00426 0.00000 0.00951 0.00942 2.30469 A39 2.03394 -0.00576 0.00000 -0.00393 -0.00410 2.02985 A40 1.92302 -0.00729 0.00000 -0.00414 -0.00425 1.91877 A41 1.93137 0.00137 0.00000 0.00452 0.00434 1.93571 A42 1.73239 -0.00097 0.00000 0.00080 0.00075 1.73314 A43 2.02320 -0.00252 0.00000 0.00173 0.00158 2.02478 A44 1.41178 0.00587 0.00000 0.00215 0.00165 1.41343 A45 2.32133 0.00163 0.00000 -0.00212 -0.00239 2.31894 A46 1.49842 -0.00133 0.00000 0.02461 0.02506 1.52349 A47 1.85732 0.00347 0.00000 0.02065 0.02059 1.87791 A48 1.99224 -0.00328 0.00000 0.00462 0.00473 1.99697 A49 1.88663 -0.00356 0.00000 0.00011 0.00009 1.88672 A50 1.82008 0.00160 0.00000 -0.00551 -0.00579 1.81429 A51 1.96557 0.00108 0.00000 -0.01468 -0.01461 1.95096 A52 1.94149 0.00103 0.00000 -0.00481 -0.00485 1.93664 A53 1.97996 -0.01820 0.00000 0.04490 0.04507 2.02503 D1 1.00711 -0.00184 0.00000 -0.00036 -0.00028 1.00683 D2 -0.96038 -0.00757 0.00000 0.05530 0.05543 -0.90495 D3 3.11532 0.00510 0.00000 0.04349 0.04328 -3.12459 D4 -2.10570 -0.00103 0.00000 -0.00405 -0.00414 -2.10984 D5 2.20999 -0.00676 0.00000 0.05161 0.05157 2.26157 D6 0.00251 0.00591 0.00000 0.03981 0.03943 0.04193 D7 -0.00250 0.00013 0.00000 -0.00187 -0.00231 -0.00481 D8 -3.11925 0.00103 0.00000 0.00830 0.00792 -3.11133 D9 3.10814 -0.00079 0.00000 0.00213 0.00187 3.11001 D10 -0.00861 0.00012 0.00000 0.01230 0.01209 0.00348 D11 -0.96806 0.00636 0.00000 0.02259 0.02251 -0.94555 D12 1.15107 0.00863 0.00000 0.02703 0.02723 1.17830 D13 -3.08358 0.00838 0.00000 0.02677 0.02698 -3.05659 D14 1.26875 -0.01281 0.00000 0.02406 0.02341 1.29216 D15 -2.89530 -0.01054 0.00000 0.02850 0.02813 -2.86717 D16 -0.84676 -0.01079 0.00000 0.02824 0.02788 -0.81888 D17 -3.09646 -0.00369 0.00000 -0.02259 -0.02318 -3.11964 D18 -0.97733 -0.00141 0.00000 -0.01815 -0.01845 -0.99578 D19 1.07121 -0.00167 0.00000 -0.01841 -0.01870 1.05250 D20 2.84887 0.01252 0.00000 -0.03750 -0.03776 2.81111 D21 0.88921 0.00777 0.00000 -0.02813 -0.02847 0.86074 D22 -1.22970 0.00417 0.00000 -0.01024 -0.01028 -1.23998 D23 0.82069 0.00819 0.00000 -0.01923 -0.01914 0.80155 D24 -1.13896 0.00344 0.00000 -0.00985 -0.00985 -1.14882 D25 3.02531 -0.00016 0.00000 0.00803 0.00834 3.03365 D26 -1.17229 0.00273 0.00000 -0.00942 -0.01018 -1.18247 D27 -3.13194 -0.00202 0.00000 -0.00004 -0.00090 -3.13284 D28 1.03233 -0.00561 0.00000 0.01784 0.01729 1.04963 D29 0.01446 -0.00215 0.00000 -0.03600 -0.03610 -0.02164 D30 2.12798 0.00083 0.00000 -0.02447 -0.02462 2.10337 D31 -2.07417 0.00146 0.00000 -0.02155 -0.02169 -2.09586 D32 -2.09364 -0.00229 0.00000 -0.03638 -0.03647 -2.13012 D33 0.01988 0.00069 0.00000 -0.02485 -0.02498 -0.00511 D34 2.10091 0.00132 0.00000 -0.02192 -0.02206 2.07885 D35 2.12074 -0.00212 0.00000 -0.03379 -0.03389 2.08685 D36 -2.04892 0.00086 0.00000 -0.02227 -0.02240 -2.07133 D37 0.03211 0.00149 0.00000 -0.01934 -0.01948 0.01263 D38 0.95364 -0.00417 0.00000 0.02111 0.02124 0.97489 D39 -1.19622 0.01384 0.00000 -0.02833 -0.02811 -1.22433 D40 3.13989 0.00578 0.00000 -0.00278 -0.00267 3.13723 D41 -1.16718 -0.00754 0.00000 0.01310 0.01310 -1.15408 D42 2.96614 0.01046 0.00000 -0.03633 -0.03626 2.92989 D43 1.01907 0.00241 0.00000 -0.01078 -0.01081 1.00826 D44 3.06327 -0.00604 0.00000 0.01867 0.01856 3.08183 D45 0.91341 0.01196 0.00000 -0.03076 -0.03079 0.88261 D46 -1.03366 0.00391 0.00000 -0.00521 -0.00535 -1.03901 D47 1.34453 0.00151 0.00000 -0.01619 -0.01692 1.32761 D48 -0.76826 0.00555 0.00000 -0.00622 -0.00625 -0.77451 D49 -2.83598 0.00469 0.00000 -0.00919 -0.00962 -2.84559 D50 -1.00137 0.00140 0.00000 -0.00326 -0.00324 -1.00462 D51 2.11708 0.00059 0.00000 -0.01271 -0.01273 2.10435 D52 0.86043 0.00854 0.00000 -0.01125 -0.01168 0.84875 D53 -2.30430 0.00773 0.00000 -0.02071 -0.02116 -2.32547 D54 3.11880 -0.00540 0.00000 0.02001 0.01987 3.13868 D55 -0.04593 -0.00622 0.00000 0.01055 0.01039 -0.03554 D56 1.17951 -0.00285 0.00000 0.02995 0.02961 1.20912 D57 -0.81807 -0.00524 0.00000 0.02127 0.02101 -0.79706 D58 -2.98827 -0.00155 0.00000 0.02420 0.02394 -2.96433 D59 -0.79284 -0.00792 0.00000 0.03555 0.03570 -0.75714 D60 -2.79042 -0.01031 0.00000 0.02688 0.02710 -2.76332 D61 1.32257 -0.00663 0.00000 0.02981 0.03003 1.35260 D62 -3.09865 0.00270 0.00000 0.00840 0.00826 -3.09039 D63 1.18695 0.00031 0.00000 -0.00027 -0.00034 1.18661 D64 -0.98325 0.00400 0.00000 0.00266 0.00259 -0.98066 D65 -1.98437 -0.01456 0.00000 0.05056 0.05107 -1.93330 D66 0.97641 -0.00506 0.00000 0.09545 0.09583 1.07224 D67 -0.01901 -0.00297 0.00000 0.01782 0.01796 -0.00105 D68 2.94177 0.00652 0.00000 0.06271 0.06273 3.00449 D69 2.09209 -0.00100 0.00000 0.02744 0.02754 2.11963 D70 -1.23032 0.00850 0.00000 0.07233 0.07230 -1.15802 D71 -0.02983 -0.00158 0.00000 -0.01096 -0.01129 -0.04112 D72 2.08206 -0.00289 0.00000 0.00139 0.00109 2.08316 D73 -2.09394 -0.00004 0.00000 -0.01593 -0.01605 -2.10999 D74 -2.12008 0.00277 0.00000 -0.00627 -0.00643 -2.12651 D75 -0.00818 0.00146 0.00000 0.00608 0.00595 -0.00224 D76 2.09900 0.00431 0.00000 -0.01124 -0.01120 2.08780 D77 2.07205 -0.00190 0.00000 -0.02558 -0.02574 2.04630 D78 -2.09924 -0.00321 0.00000 -0.01324 -0.01336 -2.11261 D79 0.00794 -0.00036 0.00000 -0.03055 -0.03051 -0.02257 D80 0.04142 0.00319 0.00000 -0.03711 -0.03714 0.00428 D81 -2.94908 -0.00573 0.00000 -0.07608 -0.07565 -3.02473 D82 -0.04695 -0.00209 0.00000 0.04110 0.04110 -0.00585 D83 1.41362 0.00405 0.00000 0.04425 0.04369 1.45731 D84 2.98218 0.00168 0.00000 0.07257 0.07253 3.05471 D85 2.05253 0.00396 0.00000 -0.00442 -0.00456 2.04797 D86 0.03311 0.00042 0.00000 -0.02817 -0.02817 0.00494 D87 -2.09009 -0.00241 0.00000 -0.00457 -0.00471 -2.09480 D88 0.36782 0.00304 0.00000 -0.00552 -0.00547 0.36235 D89 -1.65161 -0.00050 0.00000 -0.02927 -0.02908 -1.68068 D90 2.50838 -0.00333 0.00000 -0.00568 -0.00561 2.50277 D91 -0.95061 -0.00030 0.00000 -0.04364 -0.04360 -0.99421 D92 -2.97003 -0.00384 0.00000 -0.06739 -0.06721 -3.03724 D93 1.18996 -0.00667 0.00000 -0.04379 -0.04374 1.14621 D94 -1.72971 -0.00169 0.00000 0.00854 0.00864 -1.72107 D95 0.18364 0.00050 0.00000 0.01331 0.01317 0.19681 D96 2.53571 0.00106 0.00000 0.00320 0.00321 2.53892 Item Value Threshold Converged? Maximum Force 0.077117 0.000450 NO RMS Force 0.010303 0.000300 NO Maximum Displacement 0.135625 0.001800 NO RMS Displacement 0.036733 0.001200 NO Predicted change in Energy= 2.168077D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.918204 -0.680302 1.317972 2 6 0 1.067066 -1.296278 -0.033973 3 6 0 2.369740 -0.757801 -0.633870 4 6 0 2.369438 0.758776 -0.617259 5 6 0 1.049034 1.283132 -0.031991 6 6 0 0.905426 0.661054 1.318853 7 6 0 -0.074554 -0.839336 -1.592316 8 6 0 0.508831 -1.219946 -2.929830 9 8 0 0.869914 -0.086986 -3.665977 10 6 0 0.584758 1.067895 -2.933450 11 6 0 -0.027005 0.719674 -1.590885 12 1 0 0.854767 -1.323763 2.200468 13 1 0 1.058297 -2.412230 -0.016848 14 1 0 3.235328 -1.157637 -0.048769 15 1 0 2.477589 -1.125349 -1.686122 16 1 0 3.232321 1.142167 -0.018844 17 1 0 2.462797 1.162790 -1.650237 18 1 0 1.032805 2.398341 -0.007792 19 1 0 0.832821 1.301948 2.202561 20 1 0 -1.112167 -1.235630 -1.467972 21 8 0 0.823513 -2.297738 -3.407204 22 8 0 0.943487 2.121227 -3.433987 23 1 0 -1.047329 1.165878 -1.488358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493099 0.000000 3 C 2.433650 1.531924 0.000000 4 C 2.814630 2.501927 1.516668 0.000000 5 C 2.386334 2.579473 2.504382 1.536539 0.000000 6 C 1.341417 2.384830 2.823206 2.429281 1.494116 7 C 3.079064 1.985075 2.626754 3.078602 2.863901 8 C 4.301468 2.950159 2.991319 3.567238 3.867129 9 O 5.019373 3.833107 3.448644 3.501224 3.887822 10 C 4.608901 3.772121 3.436189 2.940302 2.946241 11 C 3.363748 2.772188 2.973751 2.586970 1.976232 12 H 1.094014 2.244673 3.263270 3.817170 3.437661 13 H 2.191106 1.116118 2.199486 3.483514 3.695405 14 H 2.732196 2.172741 1.118684 2.178436 3.276815 15 H 3.413844 2.179079 1.119803 2.168892 3.252337 16 H 3.234750 3.261069 2.175358 1.117881 2.187873 17 H 3.820081 3.256898 2.174932 1.113098 2.152192 18 H 3.353927 3.694870 3.484336 2.201411 1.115590 19 H 2.172350 3.436239 3.827535 3.256933 2.245067 20 H 3.491745 2.609422 3.612163 4.101578 3.616212 21 O 4.995233 3.527169 3.528966 4.417686 4.926007 22 O 5.516368 4.822313 4.261884 3.438541 3.505298 23 H 3.891939 3.556419 4.013359 3.549485 2.555287 6 7 8 9 10 6 C 0.000000 7 C 3.418543 0.000000 8 C 4.663342 1.508027 0.000000 9 O 5.040769 2.399608 1.398532 0.000000 10 C 4.283739 2.422987 2.289104 1.397019 0.000000 11 C 3.056049 1.559735 2.417027 2.400244 1.515913 12 H 2.172398 3.934910 5.142996 5.995417 5.670102 13 H 3.354481 2.497888 3.195140 4.331096 4.565313 14 H 3.256758 3.665947 3.967137 4.452603 4.505541 15 H 3.833120 2.569831 2.330614 2.753660 3.154197 16 H 2.726782 4.163843 4.633662 4.515902 3.938278 17 H 3.390079 3.232648 3.336581 2.856995 2.276548 18 H 2.189606 3.770877 4.680263 4.425574 3.245043 19 H 1.094055 4.450789 5.727684 6.030776 5.147322 20 H 3.928675 1.117654 2.182867 3.174784 3.214562 21 O 5.576448 2.495452 1.220059 2.226329 3.407189 22 O 4.972226 3.632230 3.406837 2.221585 1.220136 23 H 3.456665 2.231139 3.192434 3.160302 2.182109 11 12 13 14 15 11 C 0.000000 12 H 4.396307 0.000000 13 H 3.669372 2.478442 0.000000 14 H 4.067583 3.279289 2.512865 0.000000 15 H 3.112261 4.216456 2.541049 1.804477 0.000000 16 H 3.643215 4.081534 4.166549 2.300001 2.913944 17 H 2.529622 4.857637 4.173889 2.923334 2.288468 18 H 2.539154 4.331532 4.810647 4.183033 4.161800 19 H 3.933011 2.625804 4.332636 4.109755 4.870204 20 H 2.239620 4.163418 2.863749 4.573941 3.598068 21 O 3.623144 5.691713 3.400404 4.289028 2.659433 22 O 2.510624 6.604765 5.678227 5.240533 3.993590 23 H 1.118334 4.839806 4.404754 5.080580 4.208786 16 17 18 19 20 16 H 0.000000 17 H 1.803895 0.000000 18 H 2.532975 2.503815 0.000000 19 H 3.273800 4.185719 2.475425 0.000000 20 H 5.160278 4.308829 4.465286 4.867761 0.000000 21 O 5.395951 4.213008 5.801117 6.665380 2.938631 22 O 4.226171 2.531535 3.438544 5.696853 4.399934 23 H 4.524980 3.513858 2.835137 4.144438 2.402470 21 22 23 21 O 0.000000 22 O 4.420675 0.000000 23 H 4.379344 2.943044 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.662319 -0.763353 -0.416514 2 6 0 -1.320060 -1.312302 -0.061073 3 6 0 -0.930768 -0.710290 1.292745 4 6 0 -1.009986 0.803319 1.238019 5 6 0 -1.426357 1.262767 -0.167861 6 6 0 -2.716973 0.575657 -0.475391 7 6 0 0.362147 -0.816931 -0.991294 8 6 0 1.619703 -1.119229 -0.215849 9 8 0 2.250645 0.056018 0.204387 10 6 0 1.517906 1.167609 -0.218839 11 6 0 0.289508 0.741098 -0.998018 12 1 0 -3.499890 -1.448096 -0.579201 13 1 0 -1.289549 -2.427669 -0.033762 14 1 0 -1.613934 -1.111867 2.082350 15 1 0 0.110429 -1.026059 1.557615 16 1 0 -1.738392 1.183147 1.996183 17 1 0 -0.017796 1.256701 1.459360 18 1 0 -1.494231 2.374791 -0.225603 19 1 0 -3.607669 1.173092 -0.691469 20 1 0 0.400434 -1.247689 -2.021892 21 8 0 2.092693 -2.164693 0.198674 22 8 0 1.919378 2.252484 0.169229 23 1 0 0.312065 1.153104 -2.037447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3214914 0.7894279 0.6031767 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.4476916536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_exo_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002189 -0.000420 -0.002353 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.169866458603E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.21D-01 Max=2.64D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.19D-02 Max=2.11D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.64D-03 Max=5.88D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.54D-03 Max=1.25D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.66D-04 Max=2.31D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.72D-05 Max=4.50D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.69D-06 Max=5.68D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.20D-06 Max=7.52D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=1.80D-07 Max=1.63D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=3.14D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.27D-09 Max=4.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.020745657 -0.005861246 -0.027289024 2 6 0.006016532 -0.008295127 -0.042381387 3 6 -0.008772072 -0.004268675 0.001248555 4 6 -0.010256680 0.005471837 0.005212127 5 6 0.010991994 -0.004861432 -0.041131405 6 6 -0.019866806 0.006254202 -0.026859253 7 6 0.015581067 0.038960192 0.047575788 8 6 0.011672115 -0.002360606 0.027773454 9 8 -0.004825516 -0.001248789 -0.003957708 10 6 0.006109052 0.000136359 0.028038887 11 6 0.005002044 -0.024005476 0.041454458 12 1 -0.000722983 -0.001241557 -0.000903581 13 1 -0.008411532 0.006774216 -0.004293256 14 1 0.000935712 -0.000379720 0.000950405 15 1 0.002918775 -0.001675145 -0.000005547 16 1 0.000518065 0.000933676 0.001224002 17 1 0.007090544 0.001988030 -0.004011874 18 1 -0.010479100 -0.007411680 -0.006534147 19 1 -0.000818338 0.001147641 -0.000807871 20 1 0.013587036 -0.002129530 0.008203167 21 8 -0.004038123 -0.000749207 -0.006195187 22 8 -0.003695360 0.001168293 -0.004147750 23 1 0.012209231 0.001653745 0.006837149 ------------------------------------------------------------------- Cartesian Forces: Max 0.047575788 RMS 0.014968037 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072445191 RMS 0.010089428 Search for a saddle point. Step number 3 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 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00945 -0.00455 0.00100 0.00362 0.00745 Eigenvalues --- 0.01028 0.01071 0.01159 0.01592 0.01780 Eigenvalues --- 0.02059 0.02166 0.02334 0.02450 0.02739 Eigenvalues --- 0.02963 0.03001 0.03106 0.03216 0.03584 Eigenvalues --- 0.03812 0.04016 0.04146 0.04293 0.04497 Eigenvalues --- 0.05079 0.05299 0.05713 0.06702 0.07371 Eigenvalues --- 0.08039 0.10051 0.10261 0.10439 0.10686 Eigenvalues --- 0.11646 0.12393 0.14717 0.17073 0.17946 Eigenvalues --- 0.23496 0.26646 0.28152 0.29472 0.30733 Eigenvalues --- 0.31491 0.32396 0.32529 0.33020 0.33362 Eigenvalues --- 0.33993 0.34637 0.35746 0.36355 0.36946 Eigenvalues --- 0.37962 0.38473 0.40844 0.46217 0.55926 Eigenvalues --- 0.71438 1.18305 1.191771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R5 R14 D29 D3 D31 1 0.54617 -0.42540 -0.14057 0.13448 -0.13133 D30 D48 D35 D49 D47 1 -0.12749 0.12737 -0.12280 0.12252 0.12023 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.01378 0.01378 -0.11317 -0.00455 2 R2 -0.00282 0.00282 -0.00385 -0.00945 3 R3 0.00035 -0.00035 -0.00076 0.00100 4 R4 -0.00743 0.00743 -0.00942 0.00362 5 R5 -0.56209 0.56209 0.00054 0.00745 6 R6 -0.00289 0.00289 -0.00098 0.01028 7 R7 -0.01400 0.01400 -0.00050 0.01071 8 R8 -0.00096 0.00096 -0.00564 0.01159 9 R9 0.00131 -0.00131 -0.00251 0.01592 10 R10 -0.00298 0.00298 0.00058 0.01780 11 R11 -0.00213 0.00213 -0.00170 0.02059 12 R12 -0.01002 0.01002 0.00235 0.02166 13 R13 -0.01040 0.01040 0.00012 0.02334 14 R14 -0.58320 0.58320 -0.00019 0.02450 15 R15 -0.00370 0.00370 0.00869 0.02739 16 R16 0.00038 -0.00038 -0.00563 0.02963 17 R17 -0.00498 0.00498 0.00045 0.03001 18 R18 0.01596 -0.01596 0.00514 0.03106 19 R19 -0.00537 0.00537 0.00306 0.03216 20 R20 0.00052 -0.00052 -0.00594 0.03584 21 R21 0.00049 -0.00049 -0.00299 0.03812 22 R22 -0.00107 0.00107 0.00287 0.04016 23 R23 0.00934 -0.00934 -0.00266 0.04146 24 R24 -0.00027 0.00027 -0.00237 0.04293 25 R25 0.00060 -0.00060 0.00169 0.04497 26 R26 -0.00441 0.00441 -0.00147 0.05079 27 A1 0.00263 -0.00263 -0.00205 0.05299 28 A2 -0.00180 0.00180 -0.00206 0.05713 29 A3 -0.00124 0.00124 0.01101 0.06702 30 A4 -0.00536 0.00536 -0.00221 0.07371 31 A5 -0.15559 0.15559 -0.00128 0.08039 32 A6 0.01653 -0.01653 0.00019 0.10051 33 A7 0.12752 -0.12752 -0.00096 0.10261 34 A8 0.00109 -0.00109 0.00026 0.10439 35 A9 0.03685 -0.03685 0.00130 0.10686 36 A10 0.00511 -0.00511 0.00138 0.11646 37 A11 0.00284 -0.00284 -0.00257 0.12393 38 A12 -0.00035 0.00035 0.00515 0.14717 39 A13 0.00321 -0.00321 -0.00268 0.17073 40 A14 -0.00818 0.00818 -0.00184 0.17946 41 A15 -0.00281 0.00281 -0.00558 0.23496 42 A16 0.00364 -0.00364 0.00291 0.26646 43 A17 0.00013 -0.00013 0.01389 0.28152 44 A18 0.00593 -0.00593 0.00110 0.29472 45 A19 0.01601 -0.01601 -0.00015 0.30733 46 A20 -0.03003 0.03003 0.00082 0.31491 47 A21 0.00376 -0.00376 -0.00045 0.32396 48 A22 -0.01353 0.01353 -0.00384 0.32529 49 A23 0.13498 -0.13498 -0.00539 0.33020 50 A24 -0.00131 0.00131 -0.00142 0.33362 51 A25 -0.12654 0.12654 -0.00540 0.33993 52 A26 0.01499 -0.01499 0.00125 0.34637 53 A27 0.01587 -0.01587 0.00078 0.35746 54 A28 0.00499 -0.00499 0.00483 0.36355 55 A29 -0.00218 0.00218 0.00263 0.36946 56 A30 -0.00352 0.00352 -0.00967 0.37962 57 A31 -0.06030 0.06030 -0.00346 0.38473 58 A32 0.05627 -0.05627 0.00236 0.40844 59 A33 -0.03693 0.03693 -0.01160 0.46217 60 A34 -0.00038 0.00038 -0.01036 0.55926 61 A35 0.00775 -0.00775 -0.00254 0.71438 62 A36 0.04357 -0.04357 -0.00003 1.18305 63 A37 0.00137 -0.00137 -0.00037 1.19177 64 A38 -0.01478 0.01478 0.000001000.00000 65 A39 0.00556 -0.00556 0.000001000.00000 66 A40 0.00477 -0.00477 0.000001000.00000 67 A41 -0.00266 0.00266 0.000001000.00000 68 A42 -0.00684 0.00684 0.000001000.00000 69 A43 0.00124 -0.00124 0.000001000.00000 70 A44 0.03806 -0.03806 0.000001000.00000 71 A45 -0.00213 0.00213 0.000001000.00000 72 A46 -0.06497 0.06497 0.000001000.00000 73 A47 0.02217 -0.02217 0.000001000.00000 74 A48 -0.03081 0.03081 0.000001000.00000 75 A49 -0.01936 0.01936 0.000001000.00000 76 A50 -0.00333 0.00333 0.000001000.00000 77 A51 0.03488 -0.03488 0.000001000.00000 78 A52 0.00019 -0.00019 0.000001000.00000 79 A53 -0.13791 0.13791 0.000001000.00000 80 D1 -0.00091 0.00091 0.000001000.00000 81 D2 -0.07829 0.07829 0.000001000.00000 82 D3 0.00740 -0.00740 0.000001000.00000 83 D4 0.01568 -0.01568 0.000001000.00000 84 D5 -0.06170 0.06170 0.000001000.00000 85 D6 0.02399 -0.02399 0.000001000.00000 86 D7 -0.00366 0.00366 0.000001000.00000 87 D8 0.02045 -0.02045 0.000001000.00000 88 D9 -0.02149 0.02149 0.000001000.00000 89 D10 0.00262 -0.00262 0.000001000.00000 90 D11 0.01262 -0.01262 0.000001000.00000 91 D12 0.02170 -0.02170 0.000001000.00000 92 D13 0.01975 -0.01975 0.000001000.00000 93 D14 -0.10198 0.10198 0.000001000.00000 94 D15 -0.09290 0.09290 0.000001000.00000 95 D16 -0.09485 0.09485 0.000001000.00000 96 D17 -0.00509 0.00509 0.000001000.00000 97 D18 0.00399 -0.00399 0.000001000.00000 98 D19 0.00204 -0.00204 0.000001000.00000 99 D20 0.09752 -0.09752 0.000001000.00000 100 D21 0.09048 -0.09048 0.000001000.00000 101 D22 0.02426 -0.02426 0.000001000.00000 102 D23 0.07004 -0.07004 0.000001000.00000 103 D24 0.06299 -0.06299 0.000001000.00000 104 D25 -0.00323 0.00323 0.000001000.00000 105 D26 0.02114 -0.02114 0.000001000.00000 106 D27 0.01409 -0.01409 0.000001000.00000 107 D28 -0.05213 0.05213 0.000001000.00000 108 D29 -0.01747 0.01747 0.000001000.00000 109 D30 0.00516 -0.00516 0.000001000.00000 110 D31 0.01372 -0.01372 0.000001000.00000 111 D32 -0.02649 0.02649 0.000001000.00000 112 D33 -0.00386 0.00386 0.000001000.00000 113 D34 0.00469 -0.00469 0.000001000.00000 114 D35 -0.01991 0.01991 0.000001000.00000 115 D36 0.00272 -0.00272 0.000001000.00000 116 D37 0.01127 -0.01127 0.000001000.00000 117 D38 0.00991 -0.00991 0.000001000.00000 118 D39 0.09498 -0.09498 0.000001000.00000 119 D40 0.01863 -0.01863 0.000001000.00000 120 D41 -0.00326 0.00326 0.000001000.00000 121 D42 0.08182 -0.08182 0.000001000.00000 122 D43 0.00546 -0.00546 0.000001000.00000 123 D44 0.00075 -0.00075 0.000001000.00000 124 D45 0.08583 -0.08583 0.000001000.00000 125 D46 0.00948 -0.00948 0.000001000.00000 126 D47 0.06476 -0.06476 0.000001000.00000 127 D48 0.07554 -0.07554 0.000001000.00000 128 D49 0.07087 -0.07087 0.000001000.00000 129 D50 0.00182 -0.00182 0.000001000.00000 130 D51 -0.02060 0.02060 0.000001000.00000 131 D52 0.10276 -0.10276 0.000001000.00000 132 D53 0.08035 -0.08035 0.000001000.00000 133 D54 0.00354 -0.00354 0.000001000.00000 134 D55 -0.01887 0.01887 0.000001000.00000 135 D56 -0.04795 0.04795 0.000001000.00000 136 D57 -0.04094 0.04094 0.000001000.00000 137 D58 -0.00459 0.00459 0.000001000.00000 138 D59 -0.08579 0.08579 0.000001000.00000 139 D60 -0.07877 0.07877 0.000001000.00000 140 D61 -0.04243 0.04243 0.000001000.00000 141 D62 0.00352 -0.00352 0.000001000.00000 142 D63 0.01054 -0.01054 0.000001000.00000 143 D64 0.04688 -0.04688 0.000001000.00000 144 D65 -0.06189 0.06189 0.000001000.00000 145 D66 -0.13547 0.13547 0.000001000.00000 146 D67 -0.02195 0.02195 0.000001000.00000 147 D68 -0.09552 0.09552 0.000001000.00000 148 D69 0.03429 -0.03429 0.000001000.00000 149 D70 -0.03928 0.03928 0.000001000.00000 150 D71 -0.01818 0.01818 0.000001000.00000 151 D72 -0.04476 0.04476 0.000001000.00000 152 D73 -0.02860 0.02860 0.000001000.00000 153 D74 0.02542 -0.02542 0.000001000.00000 154 D75 -0.00116 0.00116 0.000001000.00000 155 D76 0.01501 -0.01501 0.000001000.00000 156 D77 -0.00714 0.00714 0.000001000.00000 157 D78 -0.03372 0.03372 0.000001000.00000 158 D79 -0.01756 0.01756 0.000001000.00000 159 D80 0.03848 -0.03848 0.000001000.00000 160 D81 0.10106 -0.10106 0.000001000.00000 161 D82 -0.03915 0.03915 0.000001000.00000 162 D83 -0.00096 0.00096 0.000001000.00000 163 D84 -0.07731 0.07731 0.000001000.00000 164 D85 0.03293 -0.03293 0.000001000.00000 165 D86 0.02394 -0.02394 0.000001000.00000 166 D87 -0.01559 0.01559 0.000001000.00000 167 D88 0.02604 -0.02604 0.000001000.00000 168 D89 0.01705 -0.01705 0.000001000.00000 169 D90 -0.02248 0.02248 0.000001000.00000 170 D91 0.07954 -0.07954 0.000001000.00000 171 D92 0.07054 -0.07054 0.000001000.00000 172 D93 0.03101 -0.03101 0.000001000.00000 173 D94 -0.00941 0.00941 0.000001000.00000 174 D95 -0.00692 0.00692 0.000001000.00000 175 D96 -0.00015 0.00015 0.000001000.00000 RFO step: Lambda0=1.109184740D-01 Lambda=-1.64387544D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.03343058 RMS(Int)= 0.00424276 Iteration 2 RMS(Cart)= 0.00534923 RMS(Int)= 0.00033573 Iteration 3 RMS(Cart)= 0.00001100 RMS(Int)= 0.00033560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82155 -0.02638 0.00000 0.00101 0.00122 2.82277 R2 2.53491 0.00113 0.00000 0.00104 0.00119 2.53611 R3 2.06739 0.00004 0.00000 0.00087 0.00087 2.06826 R4 2.89492 -0.00417 0.00000 0.01024 0.00972 2.90464 R5 3.75125 -0.07245 0.00000 0.02293 0.02322 3.77447 R6 2.10916 -0.00677 0.00000 0.00161 0.00161 2.11077 R7 2.86609 0.01112 0.00000 0.01074 0.01053 2.87662 R8 2.11401 0.00136 0.00000 -0.00059 -0.00059 2.11342 R9 2.11612 0.00084 0.00000 -0.00051 -0.00051 2.11561 R10 2.90364 -0.00516 0.00000 -0.00843 -0.00757 2.89607 R11 2.11249 0.00138 0.00000 0.00153 0.00153 2.11402 R12 2.10345 -0.00368 0.00000 0.00432 0.00466 2.10811 R13 2.82347 -0.02512 0.00000 -0.01427 -0.01435 2.80912 R14 3.73454 -0.06501 0.00000 0.26523 0.26472 3.99926 R15 2.10816 -0.00740 0.00000 -0.00494 -0.00494 2.10322 R16 2.06747 0.00007 0.00000 0.00053 0.00053 2.06799 R17 2.84976 -0.01252 0.00000 0.00414 0.00445 2.85421 R18 2.94747 -0.02321 0.00000 -0.01714 -0.01731 2.93016 R19 2.11206 -0.01095 0.00000 0.00101 0.00101 2.11307 R20 2.64284 -0.00596 0.00000 -0.00293 -0.00250 2.64034 R21 2.30558 0.00204 0.00000 -0.00018 -0.00018 2.30539 R22 2.63998 -0.00502 0.00000 0.00318 0.00317 2.64315 R23 2.86466 -0.00932 0.00000 -0.01336 -0.01424 2.85042 R24 4.30205 -0.00571 0.00000 0.00176 0.00179 4.30385 R25 2.30572 0.00162 0.00000 -0.00008 -0.00008 2.30564 R26 2.11335 -0.00985 0.00000 -0.00499 -0.00499 2.10835 A1 1.99772 0.00335 0.00000 0.00937 0.00943 2.00715 A2 2.08694 -0.00319 0.00000 -0.00496 -0.00500 2.08195 A3 2.19822 -0.00018 0.00000 -0.00442 -0.00444 2.19378 A4 1.86957 0.00377 0.00000 -0.00295 -0.00299 1.86658 A5 2.16339 -0.02484 0.00000 0.05065 0.05090 2.21429 A6 1.97993 0.00584 0.00000 -0.01321 -0.01342 1.96650 A7 1.67168 0.01241 0.00000 -0.01947 -0.01968 1.65200 A8 1.94351 0.00122 0.00000 -0.00444 -0.00457 1.93893 A9 1.81077 0.00355 0.00000 -0.01363 -0.01373 1.79705 A10 1.92519 -0.00223 0.00000 -0.00299 -0.00342 1.92177 A11 1.90447 -0.00002 0.00000 0.00412 0.00425 1.90872 A12 1.91187 0.00183 0.00000 0.00032 0.00043 1.91230 A13 1.93031 0.00289 0.00000 0.00200 0.00223 1.93254 A14 1.91614 -0.00125 0.00000 -0.00191 -0.00189 1.91424 A15 1.87511 -0.00117 0.00000 -0.00145 -0.00152 1.87359 A16 1.92365 -0.00101 0.00000 0.00322 0.00319 1.92684 A17 1.92693 0.00203 0.00000 0.00207 0.00237 1.92930 A18 1.93132 0.00084 0.00000 -0.00740 -0.00854 1.92277 A19 1.92024 0.00195 0.00000 -0.00769 -0.00800 1.91224 A20 1.87727 -0.00319 0.00000 0.00909 0.01024 1.88750 A21 1.88342 -0.00071 0.00000 0.00072 0.00079 1.88421 A22 1.85969 0.00197 0.00000 0.02167 0.02125 1.88094 A23 1.64099 0.01365 0.00000 -0.06206 -0.06157 1.57943 A24 1.94111 0.00104 0.00000 0.01353 0.01249 1.95360 A25 2.14378 -0.02255 0.00000 0.00391 0.00336 2.14713 A26 1.97708 0.00649 0.00000 0.01933 0.01915 1.99623 A27 1.86943 0.00181 0.00000 -0.00666 -0.00654 1.86289 A28 1.99855 0.00419 0.00000 -0.00345 -0.00369 1.99486 A29 2.19806 -0.00078 0.00000 -0.00046 -0.00038 2.19768 A30 2.08606 -0.00346 0.00000 0.00430 0.00439 2.09045 A31 1.99950 -0.00980 0.00000 0.01367 0.01394 2.01344 A32 1.78424 0.01218 0.00000 0.01017 0.01007 1.79431 A33 1.94438 -0.00676 0.00000 0.00974 0.00970 1.95408 A34 1.81449 0.00147 0.00000 -0.00332 -0.00371 1.81079 A35 1.94801 0.00357 0.00000 -0.00815 -0.00837 1.93964 A36 1.96342 0.00071 0.00000 -0.02310 -0.02311 1.94031 A37 1.94150 0.00261 0.00000 0.00128 0.00063 1.94213 A38 2.30469 0.00312 0.00000 0.00735 0.00648 2.31117 A39 2.02985 -0.00487 0.00000 -0.00035 -0.00125 2.02860 A40 1.91877 -0.00662 0.00000 -0.00538 -0.00554 1.91323 A41 1.93571 0.00059 0.00000 0.00021 -0.00021 1.93550 A42 1.73314 -0.00131 0.00000 -0.01428 -0.01415 1.71899 A43 2.02478 -0.00208 0.00000 -0.00146 -0.00134 2.02344 A44 1.41343 0.00609 0.00000 -0.01271 -0.01334 1.40009 A45 2.31894 0.00177 0.00000 0.00486 0.00428 2.32322 A46 1.52349 -0.00178 0.00000 0.05788 0.05813 1.58162 A47 1.87791 0.00363 0.00000 -0.02474 -0.02486 1.85305 A48 1.99697 -0.00450 0.00000 0.00865 0.00807 2.00504 A49 1.88672 -0.00367 0.00000 -0.00247 -0.00227 1.88445 A50 1.81429 0.00193 0.00000 0.00742 0.00794 1.82223 A51 1.95096 0.00168 0.00000 -0.00250 -0.00286 1.94810 A52 1.93664 0.00136 0.00000 0.01255 0.01244 1.94908 A53 2.02503 -0.01783 0.00000 0.04993 0.05005 2.07508 D1 1.00683 -0.00284 0.00000 -0.00700 -0.00693 0.99990 D2 -0.90495 -0.00842 0.00000 -0.00731 -0.00705 -0.91201 D3 -3.12459 0.00524 0.00000 -0.02339 -0.02338 3.13522 D4 -2.10984 -0.00163 0.00000 -0.00660 -0.00641 -2.11625 D5 2.26157 -0.00721 0.00000 -0.00691 -0.00654 2.25503 D6 0.04193 0.00645 0.00000 -0.02299 -0.02286 0.01907 D7 -0.00481 0.00022 0.00000 0.00211 0.00269 -0.00211 D8 -3.11133 0.00164 0.00000 -0.01114 -0.01083 -3.12216 D9 3.11001 -0.00112 0.00000 0.00169 0.00215 3.11215 D10 0.00348 0.00030 0.00000 -0.01156 -0.01137 -0.00789 D11 -0.94555 0.00680 0.00000 -0.01185 -0.01212 -0.95768 D12 1.17830 0.00896 0.00000 -0.00860 -0.00877 1.16953 D13 -3.05659 0.00859 0.00000 -0.00778 -0.00789 -3.06448 D14 1.29216 -0.01352 0.00000 0.03412 0.03396 1.32612 D15 -2.86717 -0.01137 0.00000 0.03737 0.03730 -2.82987 D16 -0.81888 -0.01173 0.00000 0.03818 0.03819 -0.78069 D17 -3.11964 -0.00388 0.00000 0.00957 0.00948 -3.11015 D18 -0.99578 -0.00172 0.00000 0.01282 0.01283 -0.98295 D19 1.05250 -0.00209 0.00000 0.01364 0.01372 1.06622 D20 2.81111 0.01324 0.00000 -0.00632 -0.00665 2.80446 D21 0.86074 0.00855 0.00000 -0.01399 -0.01418 0.84656 D22 -1.23998 0.00388 0.00000 0.00260 0.00249 -1.23748 D23 0.80155 0.00923 0.00000 -0.00881 -0.00862 0.79294 D24 -1.14882 0.00453 0.00000 -0.01648 -0.01614 -1.16496 D25 3.03365 -0.00014 0.00000 0.00011 0.00053 3.03418 D26 -1.18247 0.00331 0.00000 0.00489 0.00480 -1.17767 D27 -3.13284 -0.00139 0.00000 -0.00278 -0.00272 -3.13557 D28 1.04963 -0.00606 0.00000 0.01381 0.01395 1.06357 D29 -0.02164 -0.00223 0.00000 0.03715 0.03750 0.01585 D30 2.10337 0.00089 0.00000 0.03101 0.03113 2.13450 D31 -2.09586 0.00184 0.00000 0.02850 0.02818 -2.06768 D32 -2.13012 -0.00263 0.00000 0.03266 0.03296 -2.09715 D33 -0.00511 0.00049 0.00000 0.02651 0.02660 0.02150 D34 2.07885 0.00145 0.00000 0.02400 0.02365 2.10250 D35 2.08685 -0.00218 0.00000 0.03440 0.03464 2.12149 D36 -2.07133 0.00094 0.00000 0.02826 0.02828 -2.04304 D37 0.01263 0.00189 0.00000 0.02575 0.02533 0.03796 D38 0.97489 -0.00431 0.00000 -0.03109 -0.03126 0.94363 D39 -1.22433 0.01389 0.00000 -0.01593 -0.01550 -1.23983 D40 3.13723 0.00569 0.00000 0.01568 0.01603 -3.12993 D41 -1.15408 -0.00747 0.00000 -0.03071 -0.03103 -1.18511 D42 2.92989 0.01073 0.00000 -0.01555 -0.01527 2.91462 D43 1.00826 0.00253 0.00000 0.01606 0.01626 1.02452 D44 3.08183 -0.00585 0.00000 -0.03260 -0.03344 3.04840 D45 0.88261 0.01235 0.00000 -0.01744 -0.01767 0.86494 D46 -1.03901 0.00415 0.00000 0.01417 0.01385 -1.02516 D47 1.32761 0.00293 0.00000 -0.05231 -0.05236 1.27525 D48 -0.77451 0.00566 0.00000 -0.05754 -0.05755 -0.83206 D49 -2.84559 0.00547 0.00000 -0.05377 -0.05408 -2.89968 D50 -1.00462 0.00216 0.00000 0.00989 0.00985 -0.99477 D51 2.10435 0.00088 0.00000 0.02212 0.02237 2.12672 D52 0.84875 0.01004 0.00000 -0.05177 -0.05183 0.79693 D53 -2.32547 0.00876 0.00000 -0.03954 -0.03930 -2.36477 D54 3.13868 -0.00460 0.00000 -0.03444 -0.03468 3.10400 D55 -0.03554 -0.00588 0.00000 -0.02220 -0.02215 -0.05770 D56 1.20912 -0.00391 0.00000 0.01297 0.01286 1.22198 D57 -0.79706 -0.00613 0.00000 0.01501 0.01476 -0.78230 D58 -2.96433 -0.00190 0.00000 -0.00553 -0.00556 -2.96988 D59 -0.75714 -0.00849 0.00000 0.02998 0.02974 -0.72740 D60 -2.76332 -0.01071 0.00000 0.03202 0.03163 -2.73169 D61 1.35260 -0.00649 0.00000 0.01148 0.01132 1.36391 D62 -3.09039 0.00259 0.00000 0.00323 0.00350 -3.08689 D63 1.18661 0.00037 0.00000 0.00527 0.00540 1.19201 D64 -0.98066 0.00460 0.00000 -0.01527 -0.01492 -0.99557 D65 -1.93330 -0.01369 0.00000 0.01781 0.01812 -1.91518 D66 1.07224 -0.00592 0.00000 0.09610 0.09629 1.16853 D67 -0.00105 -0.00272 0.00000 0.03391 0.03409 0.03304 D68 3.00449 0.00505 0.00000 0.11220 0.11226 3.11675 D69 2.11963 0.00095 0.00000 -0.00024 -0.00001 2.11962 D70 -1.15802 0.00872 0.00000 0.07805 0.07817 -1.07985 D71 -0.04112 -0.00161 0.00000 0.00657 0.00723 -0.03389 D72 2.08316 -0.00402 0.00000 0.00841 0.00855 2.09170 D73 -2.10999 -0.00038 0.00000 0.02656 0.02678 -2.08322 D74 -2.12651 0.00364 0.00000 -0.01135 -0.01085 -2.13736 D75 -0.00224 0.00123 0.00000 -0.00952 -0.00953 -0.01177 D76 2.08780 0.00488 0.00000 0.00864 0.00870 2.09650 D77 2.04630 -0.00198 0.00000 0.01302 0.01340 2.05970 D78 -2.11261 -0.00439 0.00000 0.01486 0.01472 -2.09789 D79 -0.02257 -0.00075 0.00000 0.03301 0.03295 0.01038 D80 0.00428 0.00321 0.00000 -0.04679 -0.04686 -0.04258 D81 -3.02473 -0.00380 0.00000 -0.11222 -0.11182 -3.13655 D82 -0.00585 -0.00231 0.00000 0.03989 0.03997 0.03413 D83 1.45731 0.00384 0.00000 0.02098 0.02041 1.47772 D84 3.05471 0.00083 0.00000 0.07890 0.07868 3.13339 D85 2.04797 0.00391 0.00000 -0.03816 -0.03838 2.00959 D86 0.00494 0.00058 0.00000 -0.01733 -0.01742 -0.01248 D87 -2.09480 -0.00325 0.00000 -0.02516 -0.02530 -2.12010 D88 0.36235 0.00316 0.00000 -0.01810 -0.01827 0.34408 D89 -1.68068 -0.00017 0.00000 0.00273 0.00269 -1.67799 D90 2.50277 -0.00400 0.00000 -0.00509 -0.00519 2.49758 D91 -0.99421 0.00032 0.00000 -0.08555 -0.08565 -1.07986 D92 -3.03724 -0.00302 0.00000 -0.06472 -0.06469 -3.10193 D93 1.14621 -0.00685 0.00000 -0.07254 -0.07257 1.07364 D94 -1.72107 -0.00163 0.00000 0.02009 0.02088 -1.70019 D95 0.19681 -0.00017 0.00000 0.02038 0.02093 0.21774 D96 2.53892 0.00079 0.00000 0.01274 0.01341 2.55233 Item Value Threshold Converged? Maximum Force 0.072445 0.000450 NO RMS Force 0.010089 0.000300 NO Maximum Displacement 0.147653 0.001800 NO RMS Displacement 0.037727 0.001200 NO Predicted change in Energy= 2.461664D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.925608 -0.677464 1.345656 2 6 0 1.046185 -1.276585 -0.017353 3 6 0 2.354503 -0.746563 -0.625599 4 6 0 2.365387 0.775398 -0.598526 5 6 0 1.080853 1.307413 0.046143 6 6 0 0.942074 0.664069 1.379032 7 6 0 -0.064745 -0.842909 -1.619606 8 6 0 0.536031 -1.234971 -2.948745 9 8 0 0.925797 -0.110297 -3.680446 10 6 0 0.587110 1.049240 -2.975385 11 6 0 -0.038947 0.707219 -1.646372 12 1 0 0.857723 -1.337118 2.216358 13 1 0 1.034731 -2.393353 0.000674 14 1 0 3.222866 -1.158818 -0.053979 15 1 0 2.449393 -1.105511 -1.681773 16 1 0 3.252962 1.151542 -0.030900 17 1 0 2.425441 1.178107 -1.637131 18 1 0 1.056757 2.419908 0.068311 19 1 0 0.883103 1.284626 2.278476 20 1 0 -1.109917 -1.227768 -1.520385 21 8 0 0.780675 -2.318196 -3.453801 22 8 0 0.885568 2.104834 -3.509490 23 1 0 -1.064074 1.137084 -1.550988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493746 0.000000 3 C 2.435643 1.537069 0.000000 4 C 2.821987 2.507726 1.522240 0.000000 5 C 2.377513 2.585011 2.508434 1.532536 0.000000 6 C 1.342049 2.393088 2.829025 2.439047 1.486520 7 C 3.130646 1.997362 2.617268 3.093067 2.951440 8 C 4.347926 2.975744 2.990383 3.593279 3.966094 9 O 5.058001 3.846163 3.431927 3.514983 3.990164 10 C 4.665563 3.790800 3.445299 2.981060 3.072469 11 C 3.435104 2.786879 2.980615 2.623633 2.116315 12 H 1.094475 2.242465 3.265857 3.828753 3.428289 13 H 2.182925 1.116973 2.201348 3.488648 3.701333 14 H 2.732778 2.180172 1.118373 2.184718 3.268109 15 H 3.416207 2.183702 1.119532 2.172164 3.268149 16 H 3.264467 3.281135 2.182590 1.118693 2.179057 17 H 3.819641 3.248313 2.175450 1.115563 2.158251 18 H 3.352987 3.697501 3.491732 2.204903 1.112977 19 H 2.172960 3.443432 3.837238 3.276220 2.241190 20 H 3.558144 2.628738 3.610319 4.115851 3.698733 21 O 5.074228 3.600642 3.598012 4.498247 5.048243 22 O 5.596001 4.863621 4.313359 3.525759 3.649184 23 H 3.954992 3.554016 4.011376 3.577598 2.679656 6 7 8 9 10 6 C 0.000000 7 C 3.503783 0.000000 8 C 4.743509 1.510383 0.000000 9 O 5.118420 2.401032 1.397209 0.000000 10 C 4.385807 2.417288 2.284937 1.398694 0.000000 11 C 3.180775 1.550574 2.408086 2.395103 1.508377 12 H 2.170940 3.976155 5.176120 6.023456 5.720326 13 H 3.355039 2.497605 3.207744 4.332996 4.572607 14 H 3.252453 3.655047 3.950260 4.418958 4.511911 15 H 3.843430 2.528580 2.298463 2.703052 3.128016 16 H 2.750589 4.184376 4.646609 4.508561 3.973314 17 H 3.400272 3.207155 3.333639 2.843248 2.277498 18 H 2.194108 3.840938 4.767801 4.524629 3.370962 19 H 1.094334 4.540909 5.813146 6.120161 5.267454 20 H 4.024467 1.118188 2.179314 3.171550 3.190875 21 O 5.681217 2.501095 1.219962 2.224240 3.406754 22 O 5.096728 3.628216 3.404543 2.222083 1.220092 23 H 3.582372 2.218950 3.184447 3.170195 2.182437 11 12 13 14 15 11 C 0.000000 12 H 4.461392 0.000000 13 H 3.671389 2.460940 0.000000 14 H 4.081328 3.283310 2.512967 0.000000 15 H 3.078812 4.216929 2.547633 1.803002 0.000000 16 H 3.693756 4.120772 4.181845 2.310671 2.909535 17 H 2.508990 4.861427 4.167950 2.933168 2.284180 18 H 2.659701 4.332316 4.813787 4.185004 4.175022 19 H 4.072837 2.622602 4.328845 4.109167 4.883604 20 H 2.215180 4.224550 2.876061 4.574725 3.565064 21 O 3.618248 5.754925 3.464620 4.343644 2.719431 22 O 2.505846 6.680805 5.707643 5.296692 4.011535 23 H 1.115691 4.899784 4.390515 5.088227 4.170227 16 17 18 19 20 16 H 0.000000 17 H 1.807062 0.000000 18 H 2.538092 2.514736 0.000000 19 H 3.311670 4.209766 2.490753 0.000000 20 H 5.187908 4.277923 4.530339 4.971478 0.000000 21 O 5.465120 4.269623 5.910256 6.771249 2.915728 22 O 4.314384 2.595335 3.595725 5.845793 4.364027 23 H 4.576864 3.490820 2.960692 4.298611 2.365493 21 22 23 21 O 0.000000 22 O 4.424624 0.000000 23 H 4.354624 2.928033 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.687106 -0.792658 -0.418898 2 6 0 -1.325482 -1.307469 -0.083893 3 6 0 -0.939663 -0.702464 1.275406 4 6 0 -1.048821 0.814947 1.222820 5 6 0 -1.530453 1.268289 -0.159633 6 6 0 -2.793707 0.544525 -0.459795 7 6 0 0.393885 -0.816201 -0.973772 8 6 0 1.642347 -1.111407 -0.176620 9 8 0 2.249983 0.065507 0.268181 10 6 0 1.540033 1.170969 -0.211683 11 6 0 0.334306 0.732912 -1.005112 12 1 0 -3.502862 -1.503616 -0.583086 13 1 0 -1.282338 -2.423209 -0.054083 14 1 0 -1.606907 -1.119993 2.069895 15 1 0 0.109636 -0.996264 1.532319 16 1 0 -1.756745 1.184930 2.006038 17 1 0 -0.052361 1.279037 1.413000 18 1 0 -1.608009 2.376321 -0.230114 19 1 0 -3.707146 1.109597 -0.669297 20 1 0 0.465778 -1.238562 -2.006627 21 8 0 2.164033 -2.155283 0.179013 22 8 0 1.969118 2.264620 0.117619 23 1 0 0.363846 1.124346 -2.049465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3269826 0.7638921 0.5868779 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.3817193509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_exo_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.002613 0.001514 -0.004008 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.772141993968E-02 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.38D-01 Max=4.28D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.72D-02 Max=2.14D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.41D-03 Max=7.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.90D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.56D-04 Max=2.83D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=6.34D-05 Max=4.91D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.07D-05 Max=8.68D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 70 RMS=1.97D-06 Max=1.46D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.25D-07 Max=2.10D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=5.93D-08 Max=5.18D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=9.18D-09 Max=7.16D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 101.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.021895481 -0.007567545 -0.028895653 2 6 0.014123503 -0.010425954 -0.041794919 3 6 -0.011437493 -0.000823314 0.003004217 4 6 -0.012019970 0.002200756 0.005022816 5 6 0.018498816 -0.003461719 -0.036220315 6 6 -0.019885657 0.007734118 -0.028937687 7 6 0.011367201 0.042011526 0.044997186 8 6 0.007594765 -0.004424738 0.025442569 9 8 -0.004216627 -0.000877698 -0.003148678 10 6 0.004161565 0.002648440 0.026014335 11 6 0.002033221 -0.027358662 0.037372405 12 1 -0.001091583 -0.001293760 -0.000963701 13 1 -0.008553786 0.007001334 -0.004719269 14 1 0.000528932 -0.000039076 0.001272898 15 1 0.003368623 -0.001534888 0.000319287 16 1 0.000666987 0.000323485 0.000886082 17 1 0.006232282 0.002132046 -0.002202188 18 1 -0.011826226 -0.007377293 -0.007379872 19 1 -0.000973798 0.001195341 -0.000761630 20 1 0.013724511 -0.004576883 0.009773976 21 8 -0.001648588 -0.000939702 -0.004024181 22 8 -0.001452757 0.001339824 -0.003479538 23 1 0.012701562 0.004114363 0.008421859 ------------------------------------------------------------------- Cartesian Forces: Max 0.044997186 RMS 0.014880146 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069958663 RMS 0.009939201 Search for a saddle point. Step number 4 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 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00683 -0.00116 0.00064 0.00582 0.00731 Eigenvalues --- 0.00980 0.01020 0.01095 0.01436 0.01770 Eigenvalues --- 0.01879 0.02121 0.02209 0.02366 0.02655 Eigenvalues --- 0.02751 0.02827 0.03012 0.03158 0.03491 Eigenvalues --- 0.03750 0.03905 0.04050 0.04252 0.04448 Eigenvalues --- 0.04938 0.05174 0.05659 0.06571 0.07278 Eigenvalues --- 0.08007 0.10085 0.10245 0.10461 0.10654 Eigenvalues --- 0.11483 0.12377 0.14898 0.17011 0.18288 Eigenvalues --- 0.23987 0.26909 0.27822 0.29444 0.30477 Eigenvalues --- 0.31655 0.32314 0.32418 0.33171 0.33428 Eigenvalues --- 0.33794 0.34719 0.35665 0.35996 0.36934 Eigenvalues --- 0.37696 0.38533 0.40846 0.45655 0.56253 Eigenvalues --- 0.71447 1.18395 1.192871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R14 D48 D49 R5 D47 1 0.63553 -0.17096 -0.15894 -0.15219 -0.15057 D29 D35 D44 D30 A23 1 0.13371 0.12890 -0.12711 0.12230 -0.12198 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.02530 0.02530 -0.11327 -0.00116 2 R2 -0.00439 0.00439 -0.01276 -0.00683 3 R3 0.00216 -0.00216 -0.00108 0.00064 4 R4 0.00120 -0.00120 -0.00165 0.00582 5 R5 -0.72324 0.72324 0.00060 0.00731 6 R6 -0.00313 0.00313 0.00004 0.00980 7 R7 -0.01142 0.01142 0.00001 0.01020 8 R8 -0.00259 0.00259 0.00866 0.01095 9 R9 0.00112 -0.00112 -0.00326 0.01436 10 R10 -0.01515 0.01515 0.00023 0.01770 11 R11 -0.00169 0.00169 0.00399 0.01879 12 R12 -0.01162 0.01162 0.00408 0.02121 13 R13 -0.04213 0.04213 -0.00027 0.02209 14 R14 -0.40830 0.40830 -0.00133 0.02366 15 R15 -0.01425 0.01425 0.00801 0.02655 16 R16 0.00172 -0.00172 0.00353 0.02751 17 R17 -0.00306 0.00306 0.00029 0.02827 18 R18 0.00550 -0.00550 -0.00102 0.03012 19 R19 -0.00857 0.00857 0.00105 0.03158 20 R20 -0.00281 0.00281 -0.00391 0.03491 21 R21 0.00059 -0.00059 -0.00242 0.03750 22 R22 0.00265 -0.00265 -0.00121 0.03905 23 R23 -0.00433 0.00433 -0.00273 0.04050 24 R24 -0.10468 0.10468 -0.00104 0.04252 25 R25 0.00095 -0.00095 0.00049 0.04448 26 R26 -0.01554 0.01554 -0.00029 0.04938 27 A1 0.01808 -0.01808 0.00286 0.05174 28 A2 -0.01017 0.01017 -0.00238 0.05659 29 A3 -0.00864 0.00864 0.00834 0.06571 30 A4 -0.01300 0.01300 -0.00164 0.07278 31 A5 -0.12320 0.12320 -0.00054 0.08007 32 A6 0.01119 -0.01119 -0.00059 0.10085 33 A7 0.13611 -0.13611 -0.00048 0.10245 34 A8 -0.00595 0.00595 -0.00034 0.10461 35 A9 0.01742 -0.01742 -0.00215 0.10654 36 A10 0.00368 -0.00368 -0.00046 0.11483 37 A11 0.01078 -0.01078 -0.00211 0.12377 38 A12 0.00130 -0.00130 0.00412 0.14898 39 A13 0.01029 -0.01029 -0.00130 0.17011 40 A14 -0.01880 0.01880 -0.00190 0.18288 41 A15 -0.00749 0.00749 -0.00343 0.23987 42 A16 0.01011 -0.01011 0.00290 0.26909 43 A17 0.00481 -0.00481 0.01161 0.27822 44 A18 -0.00288 0.00288 -0.00195 0.29444 45 A19 0.01780 -0.01780 -0.00027 0.30477 46 A20 -0.03910 0.03910 0.00053 0.31655 47 A21 0.00838 -0.00838 0.00195 0.32314 48 A22 0.00736 -0.00736 0.00078 0.32418 49 A23 0.08036 -0.08036 -0.00432 0.33171 50 A24 0.01588 -0.01588 -0.00329 0.33428 51 A25 -0.14724 0.14724 -0.00521 0.33794 52 A26 0.05293 -0.05293 -0.00088 0.34719 53 A27 0.00339 -0.00339 -0.00060 0.35665 54 A28 0.00310 -0.00310 0.00500 0.35996 55 A29 -0.00420 0.00420 0.00234 0.36934 56 A30 0.00066 -0.00066 -0.00767 0.37696 57 A31 -0.07463 0.07463 -0.00223 0.38533 58 A32 0.08164 -0.08164 0.00215 0.40846 59 A33 -0.04011 0.04011 -0.01362 0.45655 60 A34 -0.00652 0.00652 -0.00938 0.56253 61 A35 0.01161 -0.01161 -0.00210 0.71447 62 A36 0.04187 -0.04187 0.00027 1.18395 63 A37 0.00447 -0.00447 0.00004 1.19287 64 A38 -0.01729 0.01729 0.000001000.00000 65 A39 0.01111 -0.01111 0.000001000.00000 66 A40 0.00054 -0.00054 0.000001000.00000 67 A41 -0.00419 0.00419 0.000001000.00000 68 A42 -0.02313 0.02313 0.000001000.00000 69 A43 0.00196 -0.00196 0.000001000.00000 70 A44 0.04545 -0.04545 0.000001000.00000 71 A45 0.00103 -0.00103 0.000001000.00000 72 A46 -0.04747 0.04747 0.000001000.00000 73 A47 -0.00652 0.00652 0.000001000.00000 74 A48 -0.03557 0.03557 0.000001000.00000 75 A49 -0.03900 0.03900 0.000001000.00000 76 A50 0.00532 -0.00532 0.000001000.00000 77 A51 0.05439 -0.05439 0.000001000.00000 78 A52 0.02552 -0.02552 0.000001000.00000 79 A53 -0.09267 0.09267 0.000001000.00000 80 D1 -0.01025 0.01025 0.000001000.00000 81 D2 -0.11397 0.11397 0.000001000.00000 82 D3 -0.01964 0.01964 0.000001000.00000 83 D4 0.01961 -0.01961 0.000001000.00000 84 D5 -0.08411 0.08411 0.000001000.00000 85 D6 0.01023 -0.01023 0.000001000.00000 86 D7 -0.00402 0.00402 0.000001000.00000 87 D8 0.01988 -0.01988 0.000001000.00000 88 D9 -0.03607 0.03607 0.000001000.00000 89 D10 -0.01217 0.01217 0.000001000.00000 90 D11 0.00561 -0.00561 0.000001000.00000 91 D12 0.02777 -0.02777 0.000001000.00000 92 D13 0.02574 -0.02574 0.000001000.00000 93 D14 -0.07147 0.07147 0.000001000.00000 94 D15 -0.04932 0.04932 0.000001000.00000 95 D16 -0.05135 0.05135 0.000001000.00000 96 D17 0.00405 -0.00405 0.000001000.00000 97 D18 0.02621 -0.02621 0.000001000.00000 98 D19 0.02418 -0.02418 0.000001000.00000 99 D20 0.11531 -0.11531 0.000001000.00000 100 D21 0.10647 -0.10647 0.000001000.00000 101 D22 0.02825 -0.02825 0.000001000.00000 102 D23 0.06914 -0.06914 0.000001000.00000 103 D24 0.06029 -0.06029 0.000001000.00000 104 D25 -0.01793 0.01793 0.000001000.00000 105 D26 0.03341 -0.03341 0.000001000.00000 106 D27 0.02456 -0.02456 0.000001000.00000 107 D28 -0.05366 0.05366 0.000001000.00000 108 D29 0.02176 -0.02176 0.000001000.00000 109 D30 0.05407 -0.05407 0.000001000.00000 110 D31 0.06567 -0.06567 0.000001000.00000 111 D32 -0.00094 0.00094 0.000001000.00000 112 D33 0.03137 -0.03137 0.000001000.00000 113 D34 0.04297 -0.04297 0.000001000.00000 114 D35 0.01370 -0.01370 0.000001000.00000 115 D36 0.04602 -0.04602 0.000001000.00000 116 D37 0.05762 -0.05762 0.000001000.00000 117 D38 -0.02625 0.02625 0.000001000.00000 118 D39 0.09852 -0.09852 0.000001000.00000 119 D40 0.05827 -0.05827 0.000001000.00000 120 D41 -0.05059 0.05059 0.000001000.00000 121 D42 0.07417 -0.07417 0.000001000.00000 122 D43 0.03392 -0.03392 0.000001000.00000 123 D44 -0.04817 0.04817 0.000001000.00000 124 D45 0.07660 -0.07660 0.000001000.00000 125 D46 0.03634 -0.03634 0.000001000.00000 126 D47 -0.00815 0.00815 0.000001000.00000 127 D48 0.00554 -0.00554 0.000001000.00000 128 D49 0.00121 -0.00121 0.000001000.00000 129 D50 0.01768 -0.01768 0.000001000.00000 130 D51 -0.00469 0.00469 0.000001000.00000 131 D52 0.05640 -0.05640 0.000001000.00000 132 D53 0.03403 -0.03403 0.000001000.00000 133 D54 -0.04646 0.04646 0.000001000.00000 134 D55 -0.06883 0.06883 0.000001000.00000 135 D56 -0.02872 0.02872 0.000001000.00000 136 D57 -0.01203 0.01203 0.000001000.00000 137 D58 0.01127 -0.01127 0.000001000.00000 138 D59 -0.05476 0.05476 0.000001000.00000 139 D60 -0.03807 0.03807 0.000001000.00000 140 D61 -0.01477 0.01477 0.000001000.00000 141 D62 0.01504 -0.01504 0.000001000.00000 142 D63 0.03173 -0.03173 0.000001000.00000 143 D64 0.05503 -0.05503 0.000001000.00000 144 D65 -0.04334 0.04334 0.000001000.00000 145 D66 -0.08116 0.08116 0.000001000.00000 146 D67 0.01659 -0.01659 0.000001000.00000 147 D68 -0.02122 0.02122 0.000001000.00000 148 D69 0.06814 -0.06814 0.000001000.00000 149 D70 0.03032 -0.03032 0.000001000.00000 150 D71 -0.02669 0.02669 0.000001000.00000 151 D72 -0.06799 0.06799 0.000001000.00000 152 D73 -0.00494 0.00494 0.000001000.00000 153 D74 0.02449 -0.02449 0.000001000.00000 154 D75 -0.01680 0.01680 0.000001000.00000 155 D76 0.04624 -0.04624 0.000001000.00000 156 D77 -0.00640 0.00640 0.000001000.00000 157 D78 -0.04769 0.04769 0.000001000.00000 158 D79 0.01535 -0.01535 0.000001000.00000 159 D80 -0.00938 0.00938 0.000001000.00000 160 D81 0.02274 -0.02274 0.000001000.00000 161 D82 -0.00270 0.00270 0.000001000.00000 162 D83 0.03728 -0.03728 0.000001000.00000 163 D84 -0.02748 0.02748 0.000001000.00000 164 D85 -0.00990 0.00990 0.000001000.00000 165 D86 0.01276 -0.01276 0.000001000.00000 166 D87 -0.06956 0.06956 0.000001000.00000 167 D88 -0.00221 0.00221 0.000001000.00000 168 D89 0.02045 -0.02045 0.000001000.00000 169 D90 -0.06186 0.06186 0.000001000.00000 170 D91 0.02063 -0.02063 0.000001000.00000 171 D92 0.04329 -0.04329 0.000001000.00000 172 D93 -0.03902 0.03902 0.000001000.00000 173 D94 0.03330 -0.03330 0.000001000.00000 174 D95 0.03640 -0.03640 0.000001000.00000 175 D96 0.04147 -0.04147 0.000001000.00000 RFO step: Lambda0=1.126897887D-01 Lambda=-2.05309169D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.295 Iteration 1 RMS(Cart)= 0.03192806 RMS(Int)= 0.00505632 Iteration 2 RMS(Cart)= 0.00750591 RMS(Int)= 0.00021234 Iteration 3 RMS(Cart)= 0.00001388 RMS(Int)= 0.00021209 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82277 -0.02833 0.00000 -0.00744 -0.00759 2.81518 R2 2.53611 0.00294 0.00000 0.00159 0.00168 2.53779 R3 2.06826 0.00008 0.00000 -0.00034 -0.00034 2.06792 R4 2.90464 -0.00688 0.00000 -0.00864 -0.00835 2.89629 R5 3.77447 -0.06996 0.00000 0.27357 0.27344 4.04790 R6 2.11077 -0.00699 0.00000 -0.00468 -0.00468 2.10609 R7 2.87662 0.00803 0.00000 0.00669 0.00664 2.88326 R8 2.11342 0.00108 0.00000 0.00216 0.00216 2.11557 R9 2.11561 0.00048 0.00000 -0.00008 -0.00008 2.11552 R10 2.89607 -0.00837 0.00000 0.00835 0.00817 2.90425 R11 2.11402 0.00109 0.00000 0.00070 0.00070 2.11473 R12 2.10811 -0.00511 0.00000 0.00180 0.00193 2.11004 R13 2.80912 -0.02670 0.00000 0.01142 0.01164 2.82076 R14 3.99926 -0.06178 0.00000 -0.01800 -0.01798 3.98128 R15 2.10322 -0.00727 0.00000 0.00377 0.00377 2.10699 R16 2.06799 0.00010 0.00000 0.00014 0.00014 2.06813 R17 2.85421 -0.01276 0.00000 -0.00846 -0.00864 2.84557 R18 2.93016 -0.02207 0.00000 -0.01079 -0.01090 2.91926 R19 2.11307 -0.01039 0.00000 -0.00221 -0.00221 2.11086 R20 2.64034 -0.00482 0.00000 0.00322 0.00318 2.64352 R21 2.30539 0.00217 0.00000 0.00017 0.00017 2.30557 R22 2.64315 -0.00423 0.00000 -0.00336 -0.00322 2.63993 R23 2.85042 -0.00818 0.00000 0.00482 0.00481 2.85523 R24 4.30385 -0.00499 0.00000 0.05261 0.05264 4.35649 R25 2.30564 0.00233 0.00000 -0.00019 -0.00019 2.30545 R26 2.10835 -0.00937 0.00000 0.00451 0.00451 2.11286 A1 2.00715 0.00369 0.00000 -0.00866 -0.00875 1.99840 A2 2.08195 -0.00344 0.00000 0.00634 0.00632 2.08827 A3 2.19378 -0.00029 0.00000 0.00273 0.00271 2.19649 A4 1.86658 0.00223 0.00000 0.01938 0.01889 1.88546 A5 2.21429 -0.02477 0.00000 -0.00227 -0.00254 2.21175 A6 1.96650 0.00668 0.00000 0.01813 0.01785 1.98435 A7 1.65200 0.01327 0.00000 -0.05016 -0.04991 1.60209 A8 1.93893 0.00200 0.00000 0.01470 0.01387 1.95281 A9 1.79705 0.00310 0.00000 -0.00631 -0.00597 1.79108 A10 1.92177 -0.00095 0.00000 0.00229 0.00247 1.92424 A11 1.90872 -0.00027 0.00000 -0.00818 -0.00837 1.90035 A12 1.91230 0.00145 0.00000 0.00095 0.00098 1.91329 A13 1.93254 0.00228 0.00000 -0.00549 -0.00547 1.92708 A14 1.91424 -0.00158 0.00000 0.00688 0.00672 1.92096 A15 1.87359 -0.00092 0.00000 0.00356 0.00361 1.87720 A16 1.92684 0.00051 0.00000 -0.00439 -0.00471 1.92213 A17 1.92930 0.00115 0.00000 -0.00266 -0.00261 1.92669 A18 1.92277 0.00099 0.00000 0.00754 0.00749 1.93026 A19 1.91224 0.00173 0.00000 -0.00250 -0.00243 1.90981 A20 1.88750 -0.00434 0.00000 0.01029 0.01045 1.89795 A21 1.88421 -0.00017 0.00000 -0.00809 -0.00805 1.87616 A22 1.88094 0.00045 0.00000 -0.00704 -0.00745 1.87348 A23 1.57943 0.01369 0.00000 0.00734 0.00702 1.58645 A24 1.95360 0.00193 0.00000 -0.00951 -0.00962 1.94398 A25 2.14713 -0.02230 0.00000 0.03840 0.03875 2.18588 A26 1.99623 0.00715 0.00000 -0.02484 -0.02523 1.97100 A27 1.86289 0.00134 0.00000 -0.00058 -0.00054 1.86235 A28 1.99486 0.00471 0.00000 0.00741 0.00771 2.00257 A29 2.19768 -0.00102 0.00000 -0.00215 -0.00230 2.19538 A30 2.09045 -0.00372 0.00000 -0.00518 -0.00534 2.08511 A31 2.01344 -0.01092 0.00000 0.02140 0.02105 2.03448 A32 1.79431 0.01171 0.00000 -0.03331 -0.03353 1.76078 A33 1.95408 -0.00693 0.00000 0.00433 0.00417 1.95826 A34 1.81079 0.00190 0.00000 0.00825 0.00872 1.81951 A35 1.93964 0.00400 0.00000 0.00438 0.00425 1.94389 A36 1.94031 0.00201 0.00000 -0.00912 -0.00936 1.93096 A37 1.94213 0.00217 0.00000 -0.00258 -0.00301 1.93912 A38 2.31117 0.00159 0.00000 0.01117 0.01118 2.32235 A39 2.02860 -0.00352 0.00000 -0.00714 -0.00714 2.02146 A40 1.91323 -0.00585 0.00000 -0.00185 -0.00184 1.91139 A41 1.93550 -0.00013 0.00000 0.00188 0.00201 1.93750 A42 1.71899 -0.00179 0.00000 0.00003 0.00011 1.71910 A43 2.02344 -0.00158 0.00000 0.00012 -0.00007 2.02337 A44 1.40009 0.00596 0.00000 -0.00941 -0.00974 1.39035 A45 2.32322 0.00180 0.00000 -0.00097 -0.00117 2.32205 A46 1.58162 -0.00246 0.00000 0.02752 0.02775 1.60937 A47 1.85305 0.00327 0.00000 0.02343 0.02339 1.87644 A48 2.00504 -0.00521 0.00000 0.00889 0.00900 2.01404 A49 1.88445 -0.00422 0.00000 0.01121 0.01128 1.89573 A50 1.82223 0.00203 0.00000 -0.00498 -0.00544 1.81679 A51 1.94810 0.00267 0.00000 -0.02379 -0.02385 1.92425 A52 1.94908 0.00199 0.00000 -0.01497 -0.01525 1.93382 A53 2.07508 -0.01669 0.00000 -0.00452 -0.00488 2.07021 D1 0.99990 -0.00373 0.00000 -0.00505 -0.00507 0.99483 D2 -0.91201 -0.00949 0.00000 0.04810 0.04821 -0.86380 D3 3.13522 0.00448 0.00000 0.03800 0.03809 -3.10987 D4 -2.11625 -0.00205 0.00000 -0.02181 -0.02200 -2.13826 D5 2.25503 -0.00781 0.00000 0.03133 0.03128 2.28631 D6 0.01907 0.00616 0.00000 0.02124 0.02116 0.04023 D7 -0.00211 0.00023 0.00000 -0.00109 -0.00136 -0.00347 D8 -3.12216 0.00202 0.00000 -0.00483 -0.00516 -3.12732 D9 3.11215 -0.00162 0.00000 0.01696 0.01684 3.12900 D10 -0.00789 0.00017 0.00000 0.01322 0.01304 0.00515 D11 -0.95768 0.00703 0.00000 0.02347 0.02358 -0.93410 D12 1.16953 0.00908 0.00000 0.01280 0.01298 1.18250 D13 -3.06448 0.00866 0.00000 0.01290 0.01304 -3.05145 D14 1.32612 -0.01334 0.00000 0.00440 0.00421 1.33033 D15 -2.82987 -0.01129 0.00000 -0.00627 -0.00639 -2.83625 D16 -0.78069 -0.01171 0.00000 -0.00617 -0.00633 -0.78702 D17 -3.11015 -0.00395 0.00000 -0.02088 -0.02111 -3.13127 D18 -0.98295 -0.00189 0.00000 -0.03155 -0.03172 -1.01467 D19 1.06622 -0.00232 0.00000 -0.03145 -0.03165 1.03457 D20 2.80446 0.01347 0.00000 -0.03923 -0.03937 2.76509 D21 0.84656 0.00893 0.00000 -0.03831 -0.03820 0.80836 D22 -1.23748 0.00302 0.00000 -0.00995 -0.00982 -1.24730 D23 0.79294 0.00999 0.00000 -0.02041 -0.02075 0.77219 D24 -1.16496 0.00544 0.00000 -0.01949 -0.01958 -1.18454 D25 3.03418 -0.00047 0.00000 0.00888 0.00880 3.04298 D26 -1.17767 0.00355 0.00000 -0.02031 -0.02071 -1.19839 D27 -3.13557 -0.00099 0.00000 -0.01939 -0.01955 3.12807 D28 1.06357 -0.00690 0.00000 0.00898 0.00884 1.07241 D29 0.01585 -0.00207 0.00000 -0.03791 -0.03805 -0.02220 D30 2.13450 0.00122 0.00000 -0.04574 -0.04590 2.08860 D31 -2.06768 0.00237 0.00000 -0.05267 -0.05280 -2.12049 D32 -2.09715 -0.00260 0.00000 -0.02557 -0.02565 -2.12280 D33 0.02150 0.00069 0.00000 -0.03340 -0.03350 -0.01201 D34 2.10250 0.00184 0.00000 -0.04033 -0.04040 2.06210 D35 2.12149 -0.00188 0.00000 -0.03089 -0.03092 2.09058 D36 -2.04304 0.00141 0.00000 -0.03872 -0.03877 -2.08182 D37 0.03796 0.00256 0.00000 -0.04565 -0.04567 -0.00771 D38 0.94363 -0.00496 0.00000 0.01857 0.01849 0.96212 D39 -1.23983 0.01349 0.00000 -0.02402 -0.02424 -1.26407 D40 -3.12993 0.00590 0.00000 -0.02517 -0.02523 3.12802 D41 -1.18511 -0.00787 0.00000 0.02641 0.02636 -1.15876 D42 2.91462 0.01057 0.00000 -0.01618 -0.01638 2.89824 D43 1.02452 0.00299 0.00000 -0.01734 -0.01737 1.00715 D44 3.04840 -0.00616 0.00000 0.03160 0.03140 3.07980 D45 0.86494 0.01229 0.00000 -0.01099 -0.01133 0.85361 D46 -1.02516 0.00470 0.00000 -0.01215 -0.01232 -1.03748 D47 1.27525 0.00331 0.00000 0.04401 0.04370 1.31895 D48 -0.83206 0.00480 0.00000 0.03846 0.03831 -0.79375 D49 -2.89968 0.00521 0.00000 0.04023 0.03995 -2.85973 D50 -0.99477 0.00329 0.00000 0.00011 0.00013 -0.99463 D51 2.12672 0.00164 0.00000 0.00363 0.00371 2.13043 D52 0.79693 0.01061 0.00000 0.02256 0.02233 0.81926 D53 -2.36477 0.00897 0.00000 0.02608 0.02590 -2.33887 D54 3.10400 -0.00467 0.00000 0.03570 0.03520 3.13920 D55 -0.05770 -0.00632 0.00000 0.03922 0.03877 -0.01893 D56 1.22198 -0.00454 0.00000 -0.00484 -0.00500 1.21698 D57 -0.78230 -0.00636 0.00000 -0.01860 -0.01874 -0.80104 D58 -2.96988 -0.00183 0.00000 -0.01425 -0.01424 -2.98412 D59 -0.72740 -0.00874 0.00000 -0.01168 -0.01197 -0.73937 D60 -2.73169 -0.01056 0.00000 -0.02544 -0.02571 -2.75740 D61 1.36391 -0.00603 0.00000 -0.02110 -0.02121 1.34271 D62 -3.08689 0.00221 0.00000 -0.01251 -0.01289 -3.09978 D63 1.19201 0.00039 0.00000 -0.02627 -0.02663 1.16538 D64 -0.99557 0.00492 0.00000 -0.02193 -0.02212 -1.01770 D65 -1.91518 -0.01257 0.00000 0.00248 0.00279 -1.91239 D66 1.16853 -0.00721 0.00000 0.03496 0.03519 1.20372 D67 0.03304 -0.00236 0.00000 -0.02266 -0.02257 0.01047 D68 3.11675 0.00301 0.00000 0.00982 0.00983 3.12658 D69 2.11962 0.00313 0.00000 -0.02645 -0.02639 2.09323 D70 -1.07985 0.00849 0.00000 0.00603 0.00600 -1.07385 D71 -0.03389 -0.00203 0.00000 0.01308 0.01244 -0.02145 D72 2.09170 -0.00542 0.00000 0.03208 0.03153 2.12324 D73 -2.08322 -0.00035 0.00000 -0.00170 -0.00199 -2.08520 D74 -2.13736 0.00440 0.00000 -0.00007 -0.00026 -2.13762 D75 -0.01177 0.00101 0.00000 0.01893 0.01883 0.00706 D76 2.09650 0.00608 0.00000 -0.01485 -0.01469 2.08180 D77 2.05970 -0.00245 0.00000 -0.00550 -0.00564 2.05406 D78 -2.09789 -0.00584 0.00000 0.01350 0.01345 -2.08444 D79 0.01038 -0.00077 0.00000 -0.02028 -0.02007 -0.00969 D80 -0.04258 0.00304 0.00000 0.01726 0.01711 -0.02547 D81 -3.13655 -0.00152 0.00000 -0.01011 -0.00983 3.13680 D82 0.03413 -0.00234 0.00000 -0.00374 -0.00373 0.03040 D83 1.47772 0.00339 0.00000 -0.01365 -0.01396 1.46376 D84 3.13339 -0.00058 0.00000 0.01743 0.01742 -3.13237 D85 2.00959 0.00323 0.00000 0.01940 0.01941 2.02900 D86 -0.01248 0.00062 0.00000 -0.01041 -0.01028 -0.02277 D87 -2.12010 -0.00491 0.00000 0.02927 0.02914 -2.09096 D88 0.34408 0.00296 0.00000 0.02308 0.02317 0.36725 D89 -1.67799 0.00035 0.00000 -0.00673 -0.00653 -1.68452 D90 2.49758 -0.00518 0.00000 0.03295 0.03290 2.53048 D91 -1.07986 0.00119 0.00000 -0.00674 -0.00667 -1.08653 D92 -3.10193 -0.00143 0.00000 -0.03655 -0.03637 -3.13830 D93 1.07364 -0.00696 0.00000 0.00313 0.00305 1.07670 D94 -1.70019 -0.00124 0.00000 -0.04035 -0.04034 -1.74053 D95 0.21774 -0.00056 0.00000 -0.03935 -0.03923 0.17851 D96 2.55233 0.00095 0.00000 -0.04521 -0.04526 2.50707 Item Value Threshold Converged? Maximum Force 0.069959 0.000450 NO RMS Force 0.009939 0.000300 NO Maximum Displacement 0.182517 0.001800 NO RMS Displacement 0.038587 0.001200 NO Predicted change in Energy= 2.203145D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959911 -0.671738 1.404813 2 6 0 1.084030 -1.300547 0.060012 3 6 0 2.363265 -0.769142 -0.595874 4 6 0 2.363211 0.756610 -0.593881 5 6 0 1.065121 1.284659 0.037049 6 6 0 0.947651 0.671090 1.392716 7 6 0 -0.078439 -0.843139 -1.680062 8 6 0 0.524270 -1.213954 -3.009237 9 8 0 0.907268 -0.074172 -3.724156 10 6 0 0.579004 1.068759 -2.990986 11 6 0 -0.036742 0.700989 -1.661139 12 1 0 0.896304 -1.305234 2.294822 13 1 0 1.060611 -2.414567 0.082599 14 1 0 3.248416 -1.160323 -0.033029 15 1 0 2.434501 -1.151814 -1.645512 16 1 0 3.241281 1.145807 -0.019578 17 1 0 2.442033 1.150756 -1.635607 18 1 0 1.049302 2.399243 0.061830 19 1 0 0.876845 1.318383 2.272332 20 1 0 -1.130056 -1.209640 -1.593413 21 8 0 0.754403 -2.282939 -3.550385 22 8 0 0.854616 2.135745 -3.514396 23 1 0 -1.071722 1.115057 -1.574745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489730 0.000000 3 C 2.445738 1.532651 0.000000 4 C 2.829171 2.509138 1.525754 0.000000 5 C 2.389422 2.585377 2.510750 1.536862 0.000000 6 C 1.342938 2.383705 2.834205 2.440838 1.492682 7 C 3.259448 2.142058 2.672613 3.114585 2.963734 8 C 4.468514 3.121077 3.066608 3.619223 3.976864 9 O 5.163931 3.981855 3.519810 3.550858 4.002250 10 C 4.743149 3.895799 3.506854 3.004487 3.074397 11 C 3.503963 2.867862 3.009337 2.627148 2.106802 12 H 1.094294 2.242686 3.285649 3.840264 3.439998 13 H 2.189941 1.114495 2.205597 3.494390 3.699509 14 H 2.746518 2.170919 1.119513 2.184669 3.278662 15 H 3.421895 2.180528 1.119488 2.180159 3.262301 16 H 3.246077 3.262624 2.184047 1.119065 2.181320 17 H 3.842177 3.275390 2.184779 1.116583 2.170621 18 H 3.352987 3.699954 3.492527 2.203306 1.114972 19 H 2.172573 3.434542 3.846272 3.277202 2.243452 20 H 3.694138 2.764825 3.659565 4.131357 3.701180 21 O 5.214612 3.756157 3.689059 4.535200 5.068923 22 O 5.664951 4.963580 4.385449 3.564727 3.658062 23 H 4.024665 3.626960 4.038258 3.590172 2.681929 6 7 8 9 10 6 C 0.000000 7 C 3.575991 0.000000 8 C 4.807269 1.505812 0.000000 9 O 5.171018 2.396091 1.398892 0.000000 10 C 4.417112 2.409586 2.283442 1.396992 0.000000 11 C 3.208731 1.544806 2.408133 2.397513 1.510924 12 H 2.173083 4.118660 5.317875 6.143593 5.803128 13 H 3.354168 2.621793 3.359850 4.471281 4.670378 14 H 3.268080 3.725761 4.035055 4.503901 4.565532 15 H 3.842464 2.532063 2.347891 2.795446 3.191256 16 H 2.735082 4.211135 4.678535 4.545313 3.990353 17 H 3.410865 3.214090 3.340139 2.866704 2.305353 18 H 2.183599 3.849550 4.770986 4.524561 3.363191 19 H 1.094407 4.605015 5.867880 6.156136 5.277645 20 H 4.095238 1.117017 2.177469 3.159120 3.172569 21 O 5.761760 2.502950 1.220054 2.220859 3.402583 22 O 5.121877 3.620653 3.403645 2.220475 1.219992 23 H 3.616739 2.198234 3.166899 3.154462 2.175495 11 12 13 14 15 11 C 0.000000 12 H 4.532674 0.000000 13 H 3.735170 2.480231 0.000000 14 H 4.111872 3.312449 2.524478 0.000000 15 H 3.088715 4.232708 2.543322 1.806276 0.000000 16 H 3.692969 4.106455 4.176366 2.306181 2.928074 17 H 2.519378 4.885636 4.191908 2.925679 2.302604 18 H 2.651827 4.328142 4.813869 4.185167 4.176578 19 H 4.085096 2.623786 4.331699 4.133162 4.886478 20 H 2.202367 4.385618 3.009965 4.648468 3.565406 21 O 3.619252 5.928110 3.648241 4.455576 2.780416 22 O 2.507510 6.751970 5.803978 5.358570 4.098392 23 H 1.118079 4.970361 4.444309 5.120336 4.175800 16 17 18 19 20 16 H 0.000000 17 H 1.802879 0.000000 18 H 2.526362 2.525810 0.000000 19 H 3.297453 4.213063 2.466641 0.000000 20 H 5.208999 4.281713 4.529180 5.036123 0.000000 21 O 5.514296 4.278402 5.920971 6.847521 2.921112 22 O 4.346251 2.649518 3.591201 5.844210 4.338283 23 H 4.584919 3.514463 2.970901 4.317204 2.325503 21 22 23 21 O 0.000000 22 O 4.419967 0.000000 23 H 4.334081 2.918018 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766935 -0.753773 -0.425551 2 6 0 -1.432694 -1.320911 -0.082838 3 6 0 -1.000089 -0.734425 1.265459 4 6 0 -1.062499 0.789458 1.222946 5 6 0 -1.509573 1.261870 -0.169496 6 6 0 -2.806331 0.587750 -0.472948 7 6 0 0.444117 -0.813394 -0.981960 8 6 0 1.680083 -1.113314 -0.175793 9 8 0 2.282882 0.064290 0.278939 10 6 0 1.563310 1.167110 -0.187531 11 6 0 0.357922 0.729000 -0.986273 12 1 0 -3.611181 -1.426463 -0.605041 13 1 0 -1.407311 -2.435109 -0.078603 14 1 0 -1.674782 -1.130677 2.066136 15 1 0 0.040914 -1.069635 1.504626 16 1 0 -1.778353 1.172027 1.993336 17 1 0 -0.061240 1.229978 1.446953 18 1 0 -1.575808 2.373742 -0.219662 19 1 0 -3.689965 1.194652 -0.693376 20 1 0 0.532633 -1.205641 -2.024090 21 8 0 2.221968 -2.152689 0.162721 22 8 0 1.996148 2.261414 0.134231 23 1 0 0.413238 1.116776 -2.033493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3299327 0.7384908 0.5718683 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.0722951583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_exo_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.004747 0.003001 0.003102 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.298682377394E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.56D-01 Max=4.78D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.23D-02 Max=3.10D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.09D-02 Max=8.93D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.11D-03 Max=2.32D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.96D-04 Max=3.85D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.18D-05 Max=7.10D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.18D-05 Max=9.80D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=2.00D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 35 RMS=3.29D-07 Max=2.47D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=6.13D-08 Max=6.17D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=9.41D-09 Max=8.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 104.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.021611176 -0.008889216 -0.033269716 2 6 0.020742472 -0.009756471 -0.032935025 3 6 -0.014283675 0.001123099 0.003209424 4 6 -0.014074218 0.000080352 0.005236506 5 6 0.023282883 -0.002365017 -0.032574089 6 6 -0.020682869 0.009189404 -0.032732677 7 6 0.009137965 0.044104533 0.040068282 8 6 0.006166814 -0.005157659 0.025007180 9 8 -0.002914013 -0.000303228 -0.002176097 10 6 0.004953897 0.003426464 0.025776392 11 6 -0.000453314 -0.030267352 0.034388907 12 1 -0.001078949 -0.001382143 -0.000907811 13 1 -0.010213702 0.007455804 -0.006209274 14 1 0.000611533 -0.000106225 0.000726960 15 1 0.002681101 -0.000989099 0.000287278 16 1 0.000409519 0.000146611 0.001042069 17 1 0.004380352 0.000975453 -0.001495851 18 1 -0.012302250 -0.007851109 -0.008427050 19 1 -0.001133245 0.001238978 -0.000812956 20 1 0.014400406 -0.007107007 0.011392839 21 8 -0.000819550 -0.001401699 -0.002806620 22 8 -0.000766115 0.001996408 -0.002931925 23 1 0.013566134 0.005839119 0.010143254 ------------------------------------------------------------------- Cartesian Forces: Max 0.044104533 RMS 0.014885429 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067513329 RMS 0.010018433 Search for a saddle point. Step number 5 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 0 0 0 0 Eigenvalues --- -0.02671 -0.00395 0.00050 0.00586 0.00723 Eigenvalues --- 0.00926 0.01013 0.01154 0.01711 0.01804 Eigenvalues --- 0.01974 0.02126 0.02273 0.02496 0.02606 Eigenvalues --- 0.02684 0.02824 0.02945 0.03130 0.03461 Eigenvalues --- 0.03726 0.03851 0.03974 0.04271 0.04331 Eigenvalues --- 0.04740 0.04967 0.05647 0.06571 0.07216 Eigenvalues --- 0.07879 0.09942 0.10222 0.10416 0.10524 Eigenvalues --- 0.11333 0.12380 0.14806 0.16729 0.18465 Eigenvalues --- 0.23865 0.26408 0.27594 0.29455 0.30488 Eigenvalues --- 0.31349 0.32216 0.32344 0.33038 0.33164 Eigenvalues --- 0.33669 0.34548 0.35578 0.35896 0.36868 Eigenvalues --- 0.37585 0.38369 0.40866 0.45157 0.56501 Eigenvalues --- 0.71350 1.18517 1.193481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R5 R14 A53 A7 A23 1 0.62345 0.61420 0.13257 -0.11374 -0.11314 D51 R18 D4 D48 D76 1 0.09440 -0.09430 -0.09294 -0.08019 0.07278 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.06955 -0.05159 -0.07937 -0.02671 2 R2 -0.00441 0.02790 -0.00397 -0.00395 3 R3 0.00345 0.00322 -0.00006 0.00050 4 R4 -0.02338 -0.03197 -0.00482 0.00586 5 R5 -0.42530 0.62345 0.00250 0.00723 6 R6 -0.01979 -0.00602 -0.00007 0.00926 7 R7 -0.00349 -0.00257 -0.00383 0.01013 8 R8 0.00117 0.00461 -0.01886 0.01154 9 R9 0.00154 0.00012 0.00755 0.01711 10 R10 -0.00124 -0.03421 0.01378 0.01804 11 R11 -0.00126 0.00530 -0.01200 0.01974 12 R12 -0.01506 0.00057 -0.00559 0.02126 13 R13 -0.05401 -0.05107 0.01570 0.02273 14 R14 -0.65147 0.61420 -0.00697 0.02496 15 R15 -0.01730 -0.00514 0.03416 0.02606 16 R16 0.00397 0.00332 -0.00137 0.02684 17 R17 -0.02890 -0.00968 -0.01523 0.02824 18 R18 -0.02081 -0.09430 0.01527 0.02945 19 R19 -0.02331 -0.00656 0.02942 0.03130 20 R20 0.00568 0.00752 0.02558 0.03461 21 R21 0.00164 0.00091 -0.00777 0.03726 22 R22 -0.00489 0.00629 -0.00549 0.03851 23 R23 -0.00045 -0.01255 -0.01661 0.03974 24 R24 -0.12802 -0.00098 0.02133 0.04271 25 R25 0.00130 0.00105 -0.00261 0.04331 26 R26 -0.01761 -0.00800 -0.01129 0.04740 27 A1 0.01217 0.01258 -0.00304 0.04967 28 A2 -0.00235 0.00909 -0.00912 0.05647 29 A3 -0.00989 -0.02141 0.04152 0.06571 30 A4 0.03055 0.04525 -0.00823 0.07216 31 A5 -0.18159 0.04388 -0.00319 0.07879 32 A6 0.07050 0.03389 -0.00293 0.09942 33 A7 0.06934 -0.11374 -0.00030 0.10222 34 A8 0.02735 0.02472 -0.00113 0.10416 35 A9 -0.00562 -0.05523 0.00566 0.10524 36 A10 0.01144 0.01217 -0.00255 0.11333 37 A11 -0.00163 -0.01162 -0.00163 0.12380 38 A12 0.00619 0.00385 0.00695 0.14806 39 A13 0.00603 -0.00801 -0.00450 0.16729 40 A14 -0.01746 0.00441 -0.00654 0.18465 41 A15 -0.00478 -0.00127 -0.00473 0.23865 42 A16 0.00540 0.01662 0.00849 0.26408 43 A17 0.00481 -0.00752 0.02423 0.27594 44 A18 0.00977 -0.00761 -0.00843 0.29455 45 A19 0.02557 -0.02079 -0.00098 0.30488 46 A20 -0.03912 0.01964 0.00148 0.31349 47 A21 -0.00710 -0.00063 -0.00208 0.32216 48 A22 -0.00343 0.04675 0.00136 0.32344 49 A23 0.12526 -0.11314 -0.00712 0.33038 50 A24 0.00146 0.02758 -0.00953 0.33164 51 A25 -0.12485 0.03306 -0.01380 0.33669 52 A26 0.03367 0.03079 0.00139 0.34548 53 A27 -0.00780 -0.04328 0.00008 0.35578 54 A28 0.02366 0.01379 0.01109 0.35896 55 A29 -0.01269 -0.02166 0.00794 0.36868 56 A30 -0.01149 0.00839 -0.01640 0.37585 57 A31 -0.06886 -0.00540 -0.00470 0.38369 58 A32 0.03699 -0.03054 0.00660 0.40866 59 A33 -0.05698 -0.04742 -0.04340 0.45157 60 A34 0.00733 0.01551 -0.02067 0.56501 61 A35 0.04197 0.03753 -0.00614 0.71350 62 A36 0.05279 0.03231 0.00091 1.18517 63 A37 0.00191 -0.01076 0.00084 1.19348 64 A38 -0.00274 0.00940 0.000001000.00000 65 A39 0.00102 0.00107 0.000001000.00000 66 A40 -0.00564 -0.01179 0.000001000.00000 67 A41 -0.00317 -0.01097 0.000001000.00000 68 A42 -0.03875 0.01123 0.000001000.00000 69 A43 0.00654 0.00183 0.000001000.00000 70 A44 0.05462 -0.01684 0.000001000.00000 71 A45 -0.00324 0.00886 0.000001000.00000 72 A46 -0.01827 -0.00246 0.000001000.00000 73 A47 0.04667 -0.00921 0.000001000.00000 74 A48 -0.04235 -0.02400 0.000001000.00000 75 A49 -0.04246 -0.04974 0.000001000.00000 76 A50 -0.00017 0.01815 0.000001000.00000 77 A51 0.03289 0.03127 0.000001000.00000 78 A52 0.01290 0.03847 0.000001000.00000 79 A53 -0.12944 0.13257 0.000001000.00000 80 D1 -0.03445 -0.06207 0.000001000.00000 81 D2 -0.05424 0.02934 0.000001000.00000 82 D3 0.07376 0.02823 0.000001000.00000 83 D4 -0.02530 -0.09294 0.000001000.00000 84 D5 -0.04509 -0.00153 0.000001000.00000 85 D6 0.08292 -0.00264 0.000001000.00000 86 D7 -0.00959 0.00279 0.000001000.00000 87 D8 0.02495 -0.03226 0.000001000.00000 88 D9 -0.01935 0.03608 0.000001000.00000 89 D10 0.01519 0.00103 0.000001000.00000 90 D11 0.07829 0.05066 0.000001000.00000 91 D12 0.09183 0.04093 0.000001000.00000 92 D13 0.08865 0.03486 0.000001000.00000 93 D14 -0.08021 0.06177 0.000001000.00000 94 D15 -0.06667 0.05204 0.000001000.00000 95 D16 -0.06985 0.04597 0.000001000.00000 96 D17 -0.05330 -0.04297 0.000001000.00000 97 D18 -0.03976 -0.05269 0.000001000.00000 98 D19 -0.04294 -0.05876 0.000001000.00000 99 D20 0.07425 -0.04796 0.000001000.00000 100 D21 0.07096 -0.04534 0.000001000.00000 101 D22 0.01337 -0.04524 0.000001000.00000 102 D23 0.04390 -0.02842 0.000001000.00000 103 D24 0.04061 -0.02581 0.000001000.00000 104 D25 -0.01698 -0.02571 0.000001000.00000 105 D26 -0.00139 -0.01770 0.000001000.00000 106 D27 -0.00469 -0.01508 0.000001000.00000 107 D28 -0.06227 -0.01498 0.000001000.00000 108 D29 -0.06375 0.00851 0.000001000.00000 109 D30 -0.02515 -0.01151 0.000001000.00000 110 D31 -0.02475 -0.02186 0.000001000.00000 111 D32 -0.07301 0.02029 0.000001000.00000 112 D33 -0.03441 0.00028 0.000001000.00000 113 D34 -0.03401 -0.01008 0.000001000.00000 114 D35 -0.05997 0.02406 0.000001000.00000 115 D36 -0.02136 0.00405 0.000001000.00000 116 D37 -0.02096 -0.00630 0.000001000.00000 117 D38 0.00278 -0.06376 0.000001000.00000 118 D39 0.08759 -0.06567 0.000001000.00000 119 D40 0.04351 0.02446 0.000001000.00000 120 D41 -0.02316 -0.05160 0.000001000.00000 121 D42 0.06165 -0.05351 0.000001000.00000 122 D43 0.01756 0.03662 0.000001000.00000 123 D44 -0.00670 -0.05035 0.000001000.00000 124 D45 0.07811 -0.05226 0.000001000.00000 125 D46 0.03402 0.03787 0.000001000.00000 126 D47 0.07356 -0.05175 0.000001000.00000 127 D48 0.08596 -0.08019 0.000001000.00000 128 D49 0.08075 -0.06579 0.000001000.00000 129 D50 0.03366 0.06208 0.000001000.00000 130 D51 0.00144 0.09440 0.000001000.00000 131 D52 0.13437 -0.03335 0.000001000.00000 132 D53 0.10215 -0.00103 0.000001000.00000 133 D54 0.01238 -0.02595 0.000001000.00000 134 D55 -0.01984 0.00637 0.000001000.00000 135 D56 -0.04321 0.01274 0.000001000.00000 136 D57 -0.05016 0.01018 0.000001000.00000 137 D58 -0.00115 0.01736 0.000001000.00000 138 D59 -0.09727 0.03072 0.000001000.00000 139 D60 -0.10423 0.02816 0.000001000.00000 140 D61 -0.05522 0.03535 0.000001000.00000 141 D62 -0.00122 -0.00190 0.000001000.00000 142 D63 -0.00818 -0.00445 0.000001000.00000 143 D64 0.04083 0.00273 0.000001000.00000 144 D65 -0.04487 0.02507 0.000001000.00000 145 D66 -0.03482 0.00980 0.000001000.00000 146 D67 -0.02692 -0.00453 0.000001000.00000 147 D68 -0.01688 -0.01981 0.000001000.00000 148 D69 0.06166 0.06226 0.000001000.00000 149 D70 0.07170 0.04698 0.000001000.00000 150 D71 -0.01044 0.01225 0.000001000.00000 151 D72 -0.03631 -0.01053 0.000001000.00000 152 D73 -0.00514 0.06008 0.000001000.00000 153 D74 0.04717 0.02495 0.000001000.00000 154 D75 0.02130 0.00217 0.000001000.00000 155 D76 0.05247 0.07278 0.000001000.00000 156 D77 -0.03361 -0.04490 0.000001000.00000 157 D78 -0.05947 -0.06768 0.000001000.00000 158 D79 -0.02831 0.00293 0.000001000.00000 159 D80 0.02162 0.00554 0.000001000.00000 160 D81 0.01353 0.01777 0.000001000.00000 161 D82 -0.00677 -0.00422 0.000001000.00000 162 D83 0.03745 -0.01929 0.000001000.00000 163 D84 -0.00150 -0.01600 0.000001000.00000 164 D85 0.02458 -0.01110 0.000001000.00000 165 D86 -0.01012 0.00085 0.000001000.00000 166 D87 -0.05510 -0.06520 0.000001000.00000 167 D88 0.04586 -0.01865 0.000001000.00000 168 D89 0.01116 -0.00670 0.000001000.00000 169 D90 -0.03382 -0.07275 0.000001000.00000 170 D91 0.01794 0.00360 0.000001000.00000 171 D92 -0.01676 0.01555 0.000001000.00000 172 D93 -0.06173 -0.05050 0.000001000.00000 173 D94 -0.03266 0.00644 0.000001000.00000 174 D95 -0.02541 -0.00789 0.000001000.00000 175 D96 -0.03133 0.00371 0.000001000.00000 RFO step: Lambda0=6.712755588D-02 Lambda=-7.40007091D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.312 Iteration 1 RMS(Cart)= 0.02683161 RMS(Int)= 0.00217691 Iteration 2 RMS(Cart)= 0.00253011 RMS(Int)= 0.00062080 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00062080 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81518 -0.03199 0.00000 -0.03575 -0.03568 2.77950 R2 2.53779 0.00416 0.00000 0.01235 0.01317 2.55096 R3 2.06792 0.00012 0.00000 0.00300 0.00300 2.07092 R4 2.89629 -0.00987 0.00000 -0.01236 -0.01294 2.88335 R5 4.04790 -0.06751 0.00000 0.01835 0.01824 4.06614 R6 2.10609 -0.00736 0.00000 -0.00601 -0.00601 2.10008 R7 2.88326 0.00547 0.00000 0.00372 0.00351 2.88677 R8 2.11557 0.00089 0.00000 0.00170 0.00170 2.11727 R9 2.11552 0.00024 0.00000 0.00050 0.00050 2.11602 R10 2.90425 -0.01072 0.00000 -0.02722 -0.02689 2.87735 R11 2.11473 0.00091 0.00000 0.00338 0.00338 2.11810 R12 2.11004 -0.00670 0.00000 -0.00141 -0.00106 2.10897 R13 2.82076 -0.03088 0.00000 -0.04894 -0.04831 2.77245 R14 3.98128 -0.06090 0.00000 0.22914 0.22799 4.20927 R15 2.10699 -0.00786 0.00000 -0.01020 -0.01020 2.09679 R16 2.06813 0.00015 0.00000 0.00279 0.00279 2.07092 R17 2.84557 -0.01353 0.00000 -0.00600 -0.00606 2.83952 R18 2.91926 -0.02236 0.00000 -0.06263 -0.06355 2.85571 R19 2.11086 -0.01034 0.00000 -0.00917 -0.00917 2.10169 R20 2.64352 -0.00380 0.00000 0.00141 0.00168 2.64520 R21 2.30557 0.00232 0.00000 0.00094 0.00094 2.30651 R22 2.63993 -0.00417 0.00000 0.00616 0.00640 2.64633 R23 2.85523 -0.00828 0.00000 -0.01446 -0.01468 2.84055 R24 4.35649 -0.00677 0.00000 0.00198 0.00288 4.35937 R25 2.30545 0.00283 0.00000 0.00102 0.00102 2.30647 R26 2.11286 -0.00961 0.00000 -0.01271 -0.01271 2.10015 A1 1.99840 0.00434 0.00000 0.02005 0.01949 2.01789 A2 2.08827 -0.00380 0.00000 -0.00199 -0.00173 2.08654 A3 2.19649 -0.00055 0.00000 -0.01801 -0.01774 2.17875 A4 1.88546 0.00147 0.00000 0.02075 0.01988 1.90535 A5 2.21175 -0.02437 0.00000 -0.03135 -0.03124 2.18051 A6 1.98435 0.00746 0.00000 0.01925 0.01867 2.00302 A7 1.60209 0.01265 0.00000 0.00088 0.00138 1.60347 A8 1.95281 0.00265 0.00000 0.01174 0.01151 1.96431 A9 1.79108 0.00223 0.00000 -0.02062 -0.02088 1.77020 A10 1.92424 -0.00003 0.00000 0.00789 0.00713 1.93138 A11 1.90035 -0.00057 0.00000 -0.00150 -0.00127 1.89908 A12 1.91329 0.00124 0.00000 0.00237 0.00259 1.91588 A13 1.92708 0.00183 0.00000 -0.00187 -0.00184 1.92524 A14 1.92096 -0.00178 0.00000 -0.00359 -0.00321 1.91776 A15 1.87720 -0.00068 0.00000 -0.00354 -0.00367 1.87353 A16 1.92213 0.00126 0.00000 0.01579 0.01589 1.93802 A17 1.92669 0.00088 0.00000 -0.00388 -0.00400 1.92270 A18 1.93026 0.00082 0.00000 -0.00486 -0.00559 1.92467 A19 1.90981 0.00160 0.00000 -0.00830 -0.00843 1.90138 A20 1.89795 -0.00454 0.00000 -0.00119 -0.00067 1.89728 A21 1.87616 -0.00012 0.00000 0.00199 0.00238 1.87853 A22 1.87348 -0.00034 0.00000 0.04061 0.03852 1.91200 A23 1.58645 0.01388 0.00000 -0.03716 -0.03691 1.54953 A24 1.94398 0.00244 0.00000 0.02809 0.02590 1.96987 A25 2.18588 -0.02213 0.00000 -0.05955 -0.05870 2.12718 A26 1.97100 0.00814 0.00000 0.04705 0.04441 2.01541 A27 1.86235 0.00061 0.00000 -0.02258 -0.02220 1.84015 A28 2.00257 0.00497 0.00000 0.00975 0.00969 2.01226 A29 2.19538 -0.00107 0.00000 -0.01511 -0.01514 2.18024 A30 2.08511 -0.00393 0.00000 0.00561 0.00558 2.09069 A31 2.03448 -0.01101 0.00000 -0.03691 -0.03741 1.99707 A32 1.76078 0.01099 0.00000 0.03029 0.03007 1.79085 A33 1.95826 -0.00750 0.00000 -0.04543 -0.04559 1.91267 A34 1.81951 0.00171 0.00000 0.00776 0.00826 1.82777 A35 1.94389 0.00480 0.00000 0.02455 0.02277 1.96666 A36 1.93096 0.00317 0.00000 0.02946 0.02953 1.96049 A37 1.93912 0.00217 0.00000 -0.00546 -0.00588 1.93324 A38 2.32235 0.00039 0.00000 0.00450 0.00472 2.32707 A39 2.02146 -0.00248 0.00000 0.00101 0.00121 2.02268 A40 1.91139 -0.00575 0.00000 -0.00887 -0.00905 1.90234 A41 1.93750 -0.00084 0.00000 -0.00717 -0.00711 1.93039 A42 1.71910 -0.00247 0.00000 0.00020 0.00020 1.71930 A43 2.02337 -0.00082 0.00000 -0.00183 -0.00167 2.02170 A44 1.39035 0.00578 0.00000 0.00270 0.00290 1.39325 A45 2.32205 0.00168 0.00000 0.00885 0.00862 2.33067 A46 1.60937 -0.00258 0.00000 -0.00701 -0.00713 1.60224 A47 1.87644 0.00314 0.00000 -0.01791 -0.01839 1.85806 A48 2.01404 -0.00637 0.00000 -0.02013 -0.02020 1.99385 A49 1.89573 -0.00462 0.00000 -0.04334 -0.04239 1.85334 A50 1.81679 0.00278 0.00000 0.01406 0.01406 1.83085 A51 1.92425 0.00327 0.00000 0.03843 0.03731 1.96156 A52 1.93382 0.00260 0.00000 0.03359 0.03201 1.96584 A53 2.07021 -0.01550 0.00000 0.03526 0.03479 2.10500 D1 0.99483 -0.00471 0.00000 -0.04775 -0.04817 0.94666 D2 -0.86380 -0.00963 0.00000 -0.04953 -0.04934 -0.91314 D3 -3.10987 0.00508 0.00000 -0.00321 -0.00305 -3.11292 D4 -2.13826 -0.00286 0.00000 -0.05257 -0.05285 -2.19110 D5 2.28631 -0.00778 0.00000 -0.05435 -0.05402 2.23228 D6 0.04023 0.00693 0.00000 -0.00804 -0.00773 0.03250 D7 -0.00347 0.00015 0.00000 0.00461 0.00506 0.00159 D8 -3.12732 0.00236 0.00000 -0.01296 -0.01265 -3.13997 D9 3.12900 -0.00185 0.00000 0.00989 0.01013 3.13913 D10 0.00515 0.00036 0.00000 -0.00768 -0.00758 -0.00243 D11 -0.93410 0.00807 0.00000 0.02696 0.02731 -0.90679 D12 1.18250 0.00994 0.00000 0.02862 0.02868 1.21118 D13 -3.05145 0.00950 0.00000 0.02483 0.02499 -3.02645 D14 1.33033 -0.01252 0.00000 -0.00057 -0.00021 1.33012 D15 -2.83625 -0.01065 0.00000 0.00109 0.00116 -2.83510 D16 -0.78702 -0.01109 0.00000 -0.00270 -0.00253 -0.78954 D17 -3.13127 -0.00440 0.00000 -0.02101 -0.02081 3.13111 D18 -1.01467 -0.00252 0.00000 -0.01935 -0.01944 -1.03411 D19 1.03457 -0.00297 0.00000 -0.02314 -0.02312 1.01145 D20 2.76509 0.01335 0.00000 0.04137 0.03967 2.80475 D21 0.80836 0.00905 0.00000 0.02858 0.02756 0.83593 D22 -1.24730 0.00242 0.00000 -0.00309 -0.00287 -1.25017 D23 0.77219 0.00992 0.00000 0.02522 0.02440 0.79659 D24 -1.18454 0.00562 0.00000 0.01242 0.01230 -1.17224 D25 3.04298 -0.00101 0.00000 -0.01925 -0.01813 3.02485 D26 -1.19839 0.00367 0.00000 0.01553 0.01484 -1.18355 D27 3.12807 -0.00064 0.00000 0.00273 0.00274 3.13081 D28 1.07241 -0.00727 0.00000 -0.02894 -0.02770 1.04471 D29 -0.02220 -0.00246 0.00000 0.03392 0.03399 0.01180 D30 2.08860 0.00094 0.00000 0.03134 0.03120 2.11979 D31 -2.12049 0.00186 0.00000 0.02829 0.02813 -2.09235 D32 -2.12280 -0.00290 0.00000 0.03190 0.03215 -2.09065 D33 -0.01201 0.00049 0.00000 0.02932 0.02935 0.01735 D34 2.06210 0.00141 0.00000 0.02627 0.02629 2.08838 D35 2.09058 -0.00209 0.00000 0.03966 0.03978 2.13035 D36 -2.08182 0.00131 0.00000 0.03708 0.03698 -2.04484 D37 -0.00771 0.00223 0.00000 0.03403 0.03391 0.02620 D38 0.96212 -0.00517 0.00000 -0.06707 -0.06822 0.89390 D39 -1.26407 0.01317 0.00000 0.00173 0.00120 -1.26287 D40 3.12802 0.00635 0.00000 0.03762 0.03781 -3.11735 D41 -1.15876 -0.00810 0.00000 -0.06698 -0.06788 -1.22663 D42 2.89824 0.01024 0.00000 0.00183 0.00155 2.89979 D43 1.00715 0.00342 0.00000 0.03772 0.03816 1.04531 D44 3.07980 -0.00627 0.00000 -0.06402 -0.06563 3.01417 D45 0.85361 0.01207 0.00000 0.00478 0.00379 0.85741 D46 -1.03748 0.00525 0.00000 0.04067 0.04040 -0.99708 D47 1.31895 0.00357 0.00000 -0.04167 -0.04180 1.27715 D48 -0.79375 0.00442 0.00000 -0.05740 -0.05752 -0.85127 D49 -2.85973 0.00504 0.00000 -0.04801 -0.04847 -2.90820 D50 -0.99463 0.00410 0.00000 0.04843 0.04970 -0.94493 D51 2.13043 0.00206 0.00000 0.06457 0.06620 2.19663 D52 0.81926 0.01116 0.00000 0.00243 0.00212 0.82138 D53 -2.33887 0.00912 0.00000 0.01857 0.01862 -2.32025 D54 3.13920 -0.00403 0.00000 -0.04645 -0.04806 3.09114 D55 -0.01893 -0.00607 0.00000 -0.03032 -0.03156 -0.05048 D56 1.21698 -0.00493 0.00000 -0.00284 -0.00221 1.21477 D57 -0.80104 -0.00686 0.00000 0.00337 0.00378 -0.79726 D58 -2.98412 -0.00181 0.00000 0.00894 0.00933 -2.97479 D59 -0.73937 -0.00845 0.00000 -0.00741 -0.00745 -0.74682 D60 -2.75740 -0.01037 0.00000 -0.00121 -0.00145 -2.75885 D61 1.34271 -0.00533 0.00000 0.00437 0.00410 1.34680 D62 -3.09978 0.00233 0.00000 0.01122 0.01076 -3.08902 D63 1.16538 0.00041 0.00000 0.01742 0.01676 1.18213 D64 -1.01770 0.00545 0.00000 0.02300 0.02230 -0.99540 D65 -1.91239 -0.01175 0.00000 -0.02923 -0.02851 -1.94090 D66 1.20372 -0.00768 0.00000 -0.02607 -0.02578 1.17794 D67 0.01047 -0.00242 0.00000 -0.00458 -0.00457 0.00590 D68 3.12658 0.00165 0.00000 -0.00142 -0.00184 3.12474 D69 2.09323 0.00482 0.00000 0.04760 0.04862 2.14185 D70 -1.07385 0.00889 0.00000 0.05076 0.05135 -1.02249 D71 -0.02145 -0.00142 0.00000 -0.00179 -0.00205 -0.02349 D72 2.12324 -0.00574 0.00000 -0.02663 -0.02722 2.09602 D73 -2.08520 0.00047 0.00000 0.03948 0.03964 -2.04556 D74 -2.13762 0.00549 0.00000 0.02331 0.02335 -2.11427 D75 0.00706 0.00117 0.00000 -0.00154 -0.00182 0.00524 D76 2.08180 0.00738 0.00000 0.06457 0.06504 2.14684 D77 2.05406 -0.00279 0.00000 -0.02523 -0.02511 2.02895 D78 -2.08444 -0.00712 0.00000 -0.05008 -0.05029 -2.13473 D79 -0.00969 -0.00091 0.00000 0.01604 0.01657 0.00688 D80 -0.02547 0.00288 0.00000 0.00971 0.00990 -0.01557 D81 3.13680 -0.00046 0.00000 0.00706 0.00762 -3.13877 D82 0.03040 -0.00213 0.00000 -0.01092 -0.01127 0.01913 D83 1.46376 0.00310 0.00000 -0.00864 -0.00878 1.45497 D84 -3.13237 -0.00124 0.00000 -0.01684 -0.01709 3.13373 D85 2.02900 0.00274 0.00000 -0.01593 -0.01607 2.01293 D86 -0.02277 0.00041 0.00000 0.00737 0.00782 -0.01494 D87 -2.09096 -0.00630 0.00000 -0.06240 -0.06282 -2.15378 D88 0.36725 0.00315 0.00000 -0.01821 -0.01839 0.34886 D89 -1.68452 0.00082 0.00000 0.00509 0.00550 -1.67902 D90 2.53048 -0.00589 0.00000 -0.06468 -0.06514 2.46534 D91 -1.08653 0.00169 0.00000 -0.00840 -0.00862 -1.09515 D92 -3.13830 -0.00064 0.00000 0.01489 0.01527 -3.12303 D93 1.07670 -0.00735 0.00000 -0.05487 -0.05537 1.02132 D94 -1.74053 -0.00092 0.00000 0.02710 0.02769 -1.71284 D95 0.17851 -0.00089 0.00000 0.02001 0.02068 0.19919 D96 2.50707 0.00069 0.00000 0.03025 0.03069 2.53776 Item Value Threshold Converged? Maximum Force 0.067513 0.000450 NO RMS Force 0.010018 0.000300 NO Maximum Displacement 0.134505 0.001800 NO RMS Displacement 0.027553 0.001200 NO Predicted change in Energy=-2.675421D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.939442 -0.679468 1.376845 2 6 0 1.097352 -1.297946 0.051725 3 6 0 2.364481 -0.758502 -0.605136 4 6 0 2.370928 0.769024 -0.590185 5 6 0 1.122063 1.314345 0.089052 6 6 0 0.953280 0.670228 1.396361 7 6 0 -0.087824 -0.821127 -1.679706 8 6 0 0.532595 -1.224263 -2.987525 9 8 0 0.910149 -0.096783 -3.726192 10 6 0 0.565295 1.055004 -3.008193 11 6 0 -0.061404 0.689772 -1.691635 12 1 0 0.825127 -1.317128 2.260746 13 1 0 1.055235 -2.408459 0.048304 14 1 0 3.254822 -1.156536 -0.053609 15 1 0 2.431817 -1.129250 -1.659581 16 1 0 3.275240 1.146239 -0.045908 17 1 0 2.413711 1.165801 -1.632413 18 1 0 1.083787 2.423244 0.094894 19 1 0 0.849754 1.285656 2.297187 20 1 0 -1.116075 -1.224719 -1.550365 21 8 0 0.779552 -2.304244 -3.499778 22 8 0 0.848536 2.117137 -3.538614 23 1 0 -1.072779 1.131862 -1.562105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470848 0.000000 3 C 2.442382 1.525804 0.000000 4 C 2.831340 2.511256 1.527613 0.000000 5 C 2.380557 2.612675 2.514398 1.522630 0.000000 6 C 1.349908 2.387993 2.835269 2.442509 1.467117 7 C 3.227669 2.151709 2.678138 3.124276 3.025322 8 C 4.417018 3.092154 3.041138 3.619378 4.032038 9 O 5.136279 3.968688 3.506272 3.566235 4.073361 10 C 4.730426 3.896479 3.507215 3.031312 3.157558 11 C 3.506006 2.886701 3.027028 2.671275 2.227449 12 H 1.095883 2.225815 3.300750 3.856078 3.424774 13 H 2.183537 1.111316 2.205326 3.497872 3.723627 14 H 2.763110 2.164663 1.120411 2.185627 3.267150 15 H 3.413117 2.176654 1.119751 2.179624 3.277855 16 H 3.288371 3.275174 2.184092 1.120852 2.163943 17 H 3.825456 3.261773 2.181895 1.116020 2.157281 18 H 3.360217 3.721465 3.500533 2.205110 1.109575 19 H 2.171817 3.431968 3.859593 3.304209 2.225048 20 H 3.618149 2.733370 3.636631 4.129908 3.760823 21 O 5.142656 3.704970 3.644211 4.521414 5.107955 22 O 5.656059 4.961374 4.378663 3.581664 3.725487 23 H 3.995920 3.635641 4.037825 3.596582 2.752626 6 7 8 9 10 6 C 0.000000 7 C 3.573545 0.000000 8 C 4.794218 1.502607 0.000000 9 O 5.179837 2.389295 1.399781 0.000000 10 C 4.438319 2.389834 2.279595 1.400379 0.000000 11 C 3.250490 1.511177 2.386566 2.387888 1.503153 12 H 2.170983 4.075127 5.257238 6.110638 5.784137 13 H 3.362434 2.610024 3.300263 4.428511 4.645190 14 H 3.276671 3.732289 4.002871 4.484243 4.566621 15 H 3.842262 2.538492 2.319377 2.766286 3.173897 16 H 2.774568 4.224929 4.668457 4.547884 4.015876 17 H 3.398812 3.194965 3.329765 2.870318 2.306878 18 H 2.187216 3.879152 4.807227 4.580544 3.430753 19 H 1.095882 4.597093 5.859050 6.180281 5.318004 20 H 4.068937 1.112166 2.187130 3.179944 3.185812 21 O 5.731478 2.502926 1.220553 2.222882 3.401780 22 O 5.143782 3.600792 3.401245 2.222706 1.220533 23 H 3.615321 2.190464 3.187534 3.181956 2.186404 11 12 13 14 15 11 C 0.000000 12 H 4.520498 0.000000 13 H 3.724689 2.477671 0.000000 14 H 4.133926 3.359382 2.532958 0.000000 15 H 3.086426 4.240957 2.539335 1.804779 0.000000 16 H 3.748330 4.170358 4.192037 2.302878 2.914301 17 H 2.521171 4.883157 4.176793 2.931440 2.295284 18 H 2.740086 4.329919 4.832012 4.189305 4.185163 19 H 4.134729 2.603155 4.329686 4.156308 4.898031 20 H 2.190334 4.278010 2.944753 4.620570 3.550856 21 O 3.597322 5.844666 3.560302 4.395484 2.738050 22 O 2.505333 6.739978 5.778384 5.352795 4.071434 23 H 1.111351 4.920752 4.433480 5.122545 4.171850 16 17 18 19 20 16 H 0.000000 17 H 1.805440 0.000000 18 H 2.540283 2.516635 0.000000 19 H 3.375280 4.231085 2.489774 0.000000 20 H 5.212339 4.263883 4.566607 4.997011 0.000000 21 O 5.483020 4.265998 5.946711 6.818879 2.925574 22 O 4.362400 2.643561 3.653961 5.894738 4.356699 23 H 4.604817 3.487364 3.010663 4.314386 2.357008 21 22 23 21 O 0.000000 22 O 4.422090 0.000000 23 H 4.358043 2.927252 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.731202 -0.769686 -0.443479 2 6 0 -1.419667 -1.320780 -0.069894 3 6 0 -0.987140 -0.723137 1.265705 4 6 0 -1.069717 0.801721 1.225841 5 6 0 -1.574575 1.286688 -0.126315 6 6 0 -2.811628 0.577530 -0.471607 7 6 0 0.449157 -0.788063 -0.993778 8 6 0 1.663932 -1.114835 -0.171970 9 8 0 2.286632 0.054508 0.279992 10 6 0 1.579647 1.163001 -0.202166 11 6 0 0.390815 0.721908 -1.009374 12 1 0 -3.558727 -1.451048 -0.671313 13 1 0 -1.361304 -2.430525 -0.079022 14 1 0 -1.649557 -1.127442 2.073827 15 1 0 0.060042 -1.041706 1.501857 16 1 0 -1.761017 1.172251 2.026542 17 1 0 -0.064451 1.248507 1.413792 18 1 0 -1.623048 2.392951 -0.196945 19 1 0 -3.712331 1.146966 -0.727409 20 1 0 0.495288 -1.219710 -2.017724 21 8 0 2.179486 -2.163554 0.180370 22 8 0 2.013905 2.255113 0.127092 23 1 0 0.397195 1.135141 -2.041022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3234363 0.7390974 0.5726422 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.0229992145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_exo_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000899 0.000090 0.000408 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.270627699290E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.75D-01 Max=5.53D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.89D-02 Max=3.34D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.31D-02 Max=1.18D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.75D-03 Max=3.30D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=5.95D-04 Max=8.18D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.08D-04 Max=1.34D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.80D-05 Max=1.74D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.96D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 35 RMS=4.48D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=8.65D-08 Max=1.30D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=1.79D-08 Max=3.05D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=3.88D-09 Max=5.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 107.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.018819211 -0.008159883 -0.025984435 2 6 0.017278296 -0.007785479 -0.031839505 3 6 -0.011833151 0.002601462 0.002152869 4 6 -0.011241045 -0.001585396 0.003321504 5 6 0.019371945 -0.003385437 -0.028506614 6 6 -0.017822763 0.008661158 -0.025554361 7 6 0.007351069 0.034696765 0.036049214 8 6 0.006407643 -0.005796090 0.019596662 9 8 -0.002235177 -0.000490236 -0.001694543 10 6 0.005659439 0.004659555 0.021758655 11 6 -0.000374515 -0.023813868 0.029371345 12 1 -0.002101397 -0.000848068 -0.000674062 13 1 -0.008869244 0.005769859 -0.005381439 14 1 0.000404931 0.000141530 0.000713375 15 1 0.002954243 -0.000995503 0.000309299 16 1 0.000427693 -0.000017471 0.000578530 17 1 0.004908155 0.001501654 -0.002282324 18 1 -0.011450229 -0.005900418 -0.007484766 19 1 -0.002156514 0.000791501 -0.000568680 20 1 0.012330110 -0.007112541 0.010846680 21 8 -0.000980710 -0.000922517 -0.002195206 22 8 -0.001075638 0.001304794 -0.002510191 23 1 0.011866072 0.006684628 0.009977990 ------------------------------------------------------------------- Cartesian Forces: Max 0.036049214 RMS 0.012640115 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059812578 RMS 0.008634335 Search for a saddle point. Step number 6 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 0 0 0 0 0 Eigenvalues --- -0.04185 -0.00234 0.00065 0.00612 0.00721 Eigenvalues --- 0.00919 0.01045 0.01144 0.01734 0.01770 Eigenvalues --- 0.01922 0.02035 0.02296 0.02470 0.02555 Eigenvalues --- 0.02650 0.02706 0.02967 0.03062 0.03405 Eigenvalues --- 0.03658 0.03794 0.03980 0.04251 0.04283 Eigenvalues --- 0.04628 0.04820 0.05668 0.06595 0.07298 Eigenvalues --- 0.07963 0.09861 0.10241 0.10428 0.10638 Eigenvalues --- 0.11352 0.12435 0.15160 0.16689 0.19704 Eigenvalues --- 0.24756 0.27582 0.28156 0.30531 0.30935 Eigenvalues --- 0.32228 0.32936 0.33114 0.33892 0.34106 Eigenvalues --- 0.34615 0.35487 0.35829 0.35991 0.37050 Eigenvalues --- 0.37722 0.39764 0.40397 0.46878 0.57279 Eigenvalues --- 0.70070 1.18118 1.190071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R5 R14 A53 A7 R18 1 0.63355 0.58862 0.12189 -0.11722 -0.11653 A23 D51 D4 D78 D76 1 -0.11087 0.10462 -0.10315 -0.07949 0.07910 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.11563 -0.07548 -0.06639 -0.04185 2 R2 0.02577 0.04869 -0.00052 -0.00234 3 R3 0.00813 0.00298 -0.00016 0.00065 4 R4 -0.04186 -0.03142 -0.00458 0.00612 5 R5 -0.31294 0.63355 0.00375 0.00721 6 R6 -0.02500 -0.00503 0.00153 0.00919 7 R7 0.00404 -0.00342 -0.00450 0.01045 8 R8 0.00408 0.00424 -0.01891 0.01144 9 R9 0.00213 -0.00018 0.00535 0.01734 10 R10 -0.05540 -0.02604 0.01503 0.01770 11 R11 0.00572 0.00467 -0.01399 0.01922 12 R12 -0.01288 0.00164 0.00583 0.02035 13 R13 -0.12808 -0.07283 0.01050 0.02296 14 R14 -0.05626 0.58862 -0.00809 0.02470 15 R15 -0.03150 -0.00120 0.01716 0.02555 16 R16 0.00805 0.00303 -0.02090 0.02650 17 R17 -0.03195 -0.00631 -0.03216 0.02706 18 R18 -0.14089 -0.11653 0.01334 0.02967 19 R19 -0.03355 -0.00725 0.02126 0.03062 20 R20 0.00718 0.00690 -0.02459 0.03405 21 R21 0.00295 -0.00011 0.00854 0.03658 22 R22 0.00998 0.00763 -0.00655 0.03794 23 R23 -0.02655 -0.00983 -0.01415 0.03980 24 R24 -0.05680 0.00476 -0.00751 0.04251 25 R25 0.00287 0.00003 -0.01594 0.04283 26 R26 -0.03664 -0.00604 0.01129 0.04628 27 A1 0.04478 0.01040 -0.00288 0.04820 28 A2 -0.00428 0.01665 -0.00920 0.05668 29 A3 -0.04049 -0.02692 0.03287 0.06595 30 A4 0.05677 0.05227 -0.00719 0.07298 31 A5 -0.20322 0.03470 -0.00075 0.07963 32 A6 0.07944 0.03049 -0.00278 0.09861 33 A7 0.06679 -0.11722 0.00362 0.10241 34 A8 0.04059 0.01869 -0.00022 0.10428 35 A9 -0.03882 -0.04491 0.00090 0.10638 36 A10 0.02060 0.01069 -0.00161 0.11352 37 A11 -0.00281 -0.01575 -0.00209 0.12435 38 A12 0.00908 0.00667 0.00568 0.15160 39 A13 -0.00055 -0.00840 -0.00388 0.16689 40 A14 -0.01648 0.00689 -0.00746 0.19704 41 A15 -0.01060 -0.00062 -0.00327 0.24756 42 A16 0.03568 0.01459 0.01403 0.27582 43 A17 -0.00674 -0.00755 0.01298 0.28156 44 A18 -0.00167 -0.00826 -0.00867 0.30531 45 A19 0.00167 -0.02702 -0.00269 0.30935 46 A20 -0.03136 0.02959 0.00018 0.32228 47 A21 0.00105 -0.00164 0.00073 0.32936 48 A22 0.06820 0.04901 0.00039 0.33114 49 A23 0.02938 -0.11087 0.00299 0.33892 50 A24 0.04894 0.01667 -0.00697 0.34106 51 A25 -0.21345 0.03194 -0.01624 0.34615 52 A26 0.10135 0.02061 0.00077 0.35487 53 A27 -0.04529 -0.03330 0.00748 0.35829 54 A28 0.03508 0.01327 0.00232 0.35991 55 A29 -0.03808 -0.02778 -0.00042 0.37050 56 A30 0.00300 0.01451 0.01034 0.37722 57 A31 -0.12485 -0.00999 -0.00237 0.39764 58 A32 0.09032 -0.02946 0.00437 0.40397 59 A33 -0.13058 -0.05911 -0.03487 0.46878 60 A34 0.02358 0.02004 -0.01491 0.57279 61 A35 0.06335 0.04107 -0.00625 0.70070 62 A36 0.09463 0.03734 0.00078 1.18118 63 A37 -0.01153 -0.01416 0.00042 1.19007 64 A38 0.00815 0.00964 0.000001000.00000 65 A39 0.00362 0.00434 0.000001000.00000 66 A40 -0.02133 -0.01328 0.000001000.00000 67 A41 -0.01642 -0.01319 0.000001000.00000 68 A42 -0.02794 0.01050 0.000001000.00000 69 A43 0.00084 0.00315 0.000001000.00000 70 A44 0.04645 -0.01386 0.000001000.00000 71 A45 0.01540 0.00978 0.000001000.00000 72 A46 -0.02635 -0.00157 0.000001000.00000 73 A47 -0.00435 -0.00638 0.000001000.00000 74 A48 -0.06773 -0.02551 0.000001000.00000 75 A49 -0.10942 -0.05226 0.000001000.00000 76 A50 0.02630 0.02076 0.000001000.00000 77 A51 0.09450 0.02840 0.000001000.00000 78 A52 0.06439 0.03544 0.000001000.00000 79 A53 -0.04117 0.12189 0.000001000.00000 80 D1 -0.11970 -0.06900 0.000001000.00000 81 D2 -0.14097 0.02555 0.000001000.00000 82 D3 0.04617 0.02468 0.000001000.00000 83 D4 -0.12257 -0.10315 0.000001000.00000 84 D5 -0.14384 -0.00859 0.000001000.00000 85 D6 0.04330 -0.00946 0.000001000.00000 86 D7 0.00332 0.00481 0.000001000.00000 87 D8 -0.00787 -0.03310 0.000001000.00000 88 D9 0.00646 0.04112 0.000001000.00000 89 D10 -0.00473 0.00320 0.000001000.00000 90 D11 0.10828 0.05784 0.000001000.00000 91 D12 0.11871 0.04391 0.000001000.00000 92 D13 0.10947 0.03783 0.000001000.00000 93 D14 -0.06706 0.05778 0.000001000.00000 94 D15 -0.05663 0.04386 0.000001000.00000 95 D16 -0.06587 0.03777 0.000001000.00000 96 D17 -0.07510 -0.03964 0.000001000.00000 97 D18 -0.06466 -0.05356 0.000001000.00000 98 D19 -0.07391 -0.05965 0.000001000.00000 99 D20 0.13355 -0.03718 0.000001000.00000 100 D21 0.10685 -0.03923 0.000001000.00000 101 D22 0.00894 -0.03952 0.000001000.00000 102 D23 0.08248 -0.02411 0.000001000.00000 103 D24 0.05579 -0.02616 0.000001000.00000 104 D25 -0.04213 -0.02644 0.000001000.00000 105 D26 0.02989 -0.01030 0.000001000.00000 106 D27 0.00320 -0.01235 0.000001000.00000 107 D28 -0.09472 -0.01263 0.000001000.00000 108 D29 0.02258 0.00643 0.000001000.00000 109 D30 0.04362 -0.02298 0.000001000.00000 110 D31 0.03968 -0.03483 0.000001000.00000 111 D32 0.01305 0.02469 0.000001000.00000 112 D33 0.03409 -0.00473 0.000001000.00000 113 D34 0.03015 -0.01657 0.000001000.00000 114 D35 0.03651 0.02633 0.000001000.00000 115 D36 0.05754 -0.00308 0.000001000.00000 116 D37 0.05361 -0.01492 0.000001000.00000 117 D38 -0.13427 -0.06961 0.000001000.00000 118 D39 0.07019 -0.06878 0.000001000.00000 119 D40 0.10190 0.01385 0.000001000.00000 120 D41 -0.14974 -0.05163 0.000001000.00000 121 D42 0.05472 -0.05079 0.000001000.00000 122 D43 0.08643 0.03184 0.000001000.00000 123 D44 -0.13442 -0.05118 0.000001000.00000 124 D45 0.07004 -0.05034 0.000001000.00000 125 D46 0.10175 0.03229 0.000001000.00000 126 D47 -0.02051 -0.04250 0.000001000.00000 127 D48 -0.04336 -0.07449 0.000001000.00000 128 D49 -0.02904 -0.05749 0.000001000.00000 129 D50 0.12379 0.06880 0.000001000.00000 130 D51 0.13436 0.10462 0.000001000.00000 131 D52 0.10570 -0.02240 0.000001000.00000 132 D53 0.11627 0.01342 0.000001000.00000 133 D54 -0.09019 -0.01553 0.000001000.00000 134 D55 -0.07962 0.02029 0.000001000.00000 135 D56 -0.03887 0.01565 0.000001000.00000 136 D57 -0.03171 0.00810 0.000001000.00000 137 D58 0.01281 0.01878 0.000001000.00000 138 D59 -0.09048 0.02298 0.000001000.00000 139 D60 -0.08331 0.01542 0.000001000.00000 140 D61 -0.03880 0.02610 0.000001000.00000 141 D62 0.01633 -0.00252 0.000001000.00000 142 D63 0.02349 -0.01007 0.000001000.00000 143 D64 0.06800 0.00061 0.000001000.00000 144 D65 -0.09336 0.01682 0.000001000.00000 145 D66 -0.07974 0.00606 0.000001000.00000 146 D67 -0.02945 -0.01103 0.000001000.00000 147 D68 -0.01582 -0.02178 0.000001000.00000 148 D69 0.13881 0.07173 0.000001000.00000 149 D70 0.15243 0.06097 0.000001000.00000 150 D71 -0.01275 0.01176 0.000001000.00000 151 D72 -0.07961 -0.01022 0.000001000.00000 152 D73 0.07167 0.06349 0.000001000.00000 153 D74 0.07749 0.02737 0.000001000.00000 154 D75 0.01063 0.00539 0.000001000.00000 155 D76 0.16191 0.07910 0.000001000.00000 156 D77 -0.06991 -0.05751 0.000001000.00000 157 D78 -0.13678 -0.07949 0.000001000.00000 158 D79 0.01450 -0.00578 0.000001000.00000 159 D80 0.03774 0.01269 0.000001000.00000 160 D81 0.02662 0.02126 0.000001000.00000 161 D82 -0.03065 -0.00915 0.000001000.00000 162 D83 0.00752 -0.02157 0.000001000.00000 163 D84 -0.03613 -0.01742 0.000001000.00000 164 D85 -0.01255 -0.00603 0.000001000.00000 165 D86 0.01117 0.00177 0.000001000.00000 166 D87 -0.15996 -0.06757 0.000001000.00000 167 D88 -0.00156 -0.01426 0.000001000.00000 168 D89 0.02216 -0.00646 0.000001000.00000 169 D90 -0.14898 -0.07580 0.000001000.00000 170 D91 -0.00526 0.00450 0.000001000.00000 171 D92 0.01846 0.01231 0.000001000.00000 172 D93 -0.15268 -0.05703 0.000001000.00000 173 D94 0.02728 0.00376 0.000001000.00000 174 D95 0.01878 -0.01245 0.000001000.00000 175 D96 0.03431 -0.00030 0.000001000.00000 RFO step: Lambda0=4.868881657D-02 Lambda=-6.65244120D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.03193558 RMS(Int)= 0.00186209 Iteration 2 RMS(Cart)= 0.00199887 RMS(Int)= 0.00072766 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00072765 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77950 -0.02401 0.00000 -0.03968 -0.03953 2.73997 R2 2.55096 0.00436 0.00000 0.01967 0.02068 2.57164 R3 2.07092 0.00017 0.00000 0.00284 0.00284 2.07376 R4 2.88335 -0.00672 0.00000 -0.01118 -0.01186 2.87149 R5 4.06614 -0.05981 0.00000 0.00311 0.00300 4.06914 R6 2.10008 -0.00541 0.00000 -0.00431 -0.00431 2.09578 R7 2.88677 0.00418 0.00000 0.00179 0.00143 2.88820 R8 2.11727 0.00062 0.00000 0.00155 0.00155 2.11882 R9 2.11602 0.00022 0.00000 0.00050 0.00050 2.11652 R10 2.87735 -0.00731 0.00000 -0.02272 -0.02247 2.85488 R11 2.11810 0.00062 0.00000 0.00319 0.00319 2.12130 R12 2.10897 -0.00483 0.00000 -0.00001 0.00046 2.10944 R13 2.77245 -0.02292 0.00000 -0.05172 -0.05098 2.72147 R14 4.20927 -0.05369 0.00000 0.22069 0.21930 4.42857 R15 2.09679 -0.00554 0.00000 -0.00708 -0.00708 2.08971 R16 2.07092 0.00018 0.00000 0.00263 0.00263 2.07355 R17 2.83952 -0.00957 0.00000 -0.00267 -0.00273 2.83678 R18 2.85571 -0.01640 0.00000 -0.06295 -0.06396 2.79176 R19 2.10169 -0.00756 0.00000 -0.00799 -0.00799 2.09370 R20 2.64520 -0.00274 0.00000 0.00058 0.00090 2.64610 R21 2.30651 0.00154 0.00000 0.00040 0.00040 2.30692 R22 2.64633 -0.00264 0.00000 0.00765 0.00792 2.65425 R23 2.84055 -0.00555 0.00000 -0.01341 -0.01367 2.82688 R24 4.35937 -0.00529 0.00000 0.00710 0.00824 4.36761 R25 2.30647 0.00198 0.00000 0.00057 0.00057 2.30704 R26 2.10015 -0.00698 0.00000 -0.01117 -0.01117 2.08898 A1 2.01789 0.00341 0.00000 0.01866 0.01778 2.03568 A2 2.08654 -0.00268 0.00000 0.00252 0.00294 2.08948 A3 2.17875 -0.00073 0.00000 -0.02115 -0.02073 2.15802 A4 1.90535 0.00190 0.00000 0.02549 0.02466 1.93001 A5 2.18051 -0.02194 0.00000 -0.04243 -0.04240 2.13811 A6 2.00302 0.00580 0.00000 0.01574 0.01503 2.01805 A7 1.60347 0.01148 0.00000 0.00733 0.00798 1.61144 A8 1.96431 0.00235 0.00000 0.00801 0.00783 1.97214 A9 1.77020 0.00172 0.00000 -0.01527 -0.01568 1.75453 A10 1.93138 0.00020 0.00000 0.00808 0.00704 1.93841 A11 1.89908 -0.00037 0.00000 -0.00383 -0.00350 1.89558 A12 1.91588 0.00104 0.00000 0.00363 0.00392 1.91980 A13 1.92524 0.00132 0.00000 -0.00252 -0.00243 1.92280 A14 1.91776 -0.00153 0.00000 -0.00272 -0.00223 1.91553 A15 1.87353 -0.00066 0.00000 -0.00297 -0.00313 1.87040 A16 1.93802 0.00111 0.00000 0.01524 0.01512 1.95314 A17 1.92270 0.00046 0.00000 -0.00470 -0.00481 1.91789 A18 1.92467 0.00107 0.00000 -0.00282 -0.00351 1.92116 A19 1.90138 0.00150 0.00000 -0.01068 -0.01068 1.89070 A20 1.89728 -0.00416 0.00000 0.00131 0.00181 1.89908 A21 1.87853 -0.00006 0.00000 0.00117 0.00159 1.88013 A22 1.91200 0.00048 0.00000 0.04556 0.04312 1.95512 A23 1.54953 0.01199 0.00000 -0.03734 -0.03687 1.51266 A24 1.96987 0.00217 0.00000 0.02268 0.02033 1.99021 A25 2.12718 -0.01980 0.00000 -0.06797 -0.06690 2.06028 A26 2.01541 0.00625 0.00000 0.04045 0.03733 2.05274 A27 1.84015 0.00026 0.00000 -0.01765 -0.01747 1.82268 A28 2.01226 0.00397 0.00000 0.01036 0.00998 2.02225 A29 2.18024 -0.00115 0.00000 -0.01870 -0.01861 2.16163 A30 2.09069 -0.00281 0.00000 0.00834 0.00841 2.09910 A31 1.99707 -0.00984 0.00000 -0.04137 -0.04185 1.95522 A32 1.79085 0.00939 0.00000 0.03224 0.03187 1.82272 A33 1.91267 -0.00712 0.00000 -0.05242 -0.05249 1.86018 A34 1.82777 0.00163 0.00000 0.00883 0.00937 1.83714 A35 1.96666 0.00351 0.00000 0.02436 0.02202 1.98868 A36 1.96049 0.00364 0.00000 0.03446 0.03445 1.99494 A37 1.93324 0.00128 0.00000 -0.00719 -0.00765 1.92559 A38 2.32707 0.00049 0.00000 0.00411 0.00434 2.33141 A39 2.02268 -0.00172 0.00000 0.00316 0.00338 2.02605 A40 1.90234 -0.00404 0.00000 -0.00765 -0.00787 1.89447 A41 1.93039 -0.00072 0.00000 -0.00747 -0.00743 1.92296 A42 1.71930 -0.00231 0.00000 0.00453 0.00453 1.72383 A43 2.02170 -0.00070 0.00000 -0.00226 -0.00206 2.01963 A44 1.39325 0.00548 0.00000 0.00314 0.00336 1.39661 A45 2.33067 0.00145 0.00000 0.00961 0.00936 2.34003 A46 1.60224 -0.00250 0.00000 -0.00871 -0.00881 1.59343 A47 1.85806 0.00243 0.00000 -0.01964 -0.02021 1.83785 A48 1.99385 -0.00508 0.00000 -0.01743 -0.01747 1.97638 A49 1.85334 -0.00463 0.00000 -0.05005 -0.04892 1.80442 A50 1.83085 0.00189 0.00000 0.01376 0.01375 1.84461 A51 1.96156 0.00359 0.00000 0.04051 0.03906 2.00062 A52 1.96584 0.00211 0.00000 0.03323 0.03137 1.99721 A53 2.10500 -0.01413 0.00000 0.02962 0.02891 2.13391 D1 0.94666 -0.00485 0.00000 -0.05520 -0.05569 0.89097 D2 -0.91314 -0.00938 0.00000 -0.06209 -0.06169 -0.97482 D3 -3.11292 0.00453 0.00000 -0.01033 -0.01017 -3.12310 D4 -2.19110 -0.00338 0.00000 -0.06319 -0.06355 -2.25466 D5 2.23228 -0.00790 0.00000 -0.07007 -0.06955 2.16273 D6 0.03250 0.00601 0.00000 -0.01832 -0.01804 0.01446 D7 0.00159 0.00004 0.00000 0.00551 0.00604 0.00763 D8 -3.13997 0.00181 0.00000 -0.01636 -0.01593 3.12729 D9 3.13913 -0.00153 0.00000 0.01404 0.01431 -3.12975 D10 -0.00243 0.00024 0.00000 -0.00782 -0.00766 -0.01009 D11 -0.90679 0.00728 0.00000 0.02980 0.03017 -0.87662 D12 1.21118 0.00880 0.00000 0.02927 0.02929 1.24047 D13 -3.02645 0.00839 0.00000 0.02553 0.02571 -3.00074 D14 1.33012 -0.01098 0.00000 -0.00561 -0.00519 1.32493 D15 -2.83510 -0.00946 0.00000 -0.00614 -0.00607 -2.84116 D16 -0.78954 -0.00988 0.00000 -0.00988 -0.00965 -0.79919 D17 3.13111 -0.00382 0.00000 -0.01803 -0.01777 3.11334 D18 -1.03411 -0.00230 0.00000 -0.01856 -0.01865 -1.05276 D19 1.01145 -0.00272 0.00000 -0.02230 -0.02224 0.98921 D20 2.80475 0.01180 0.00000 0.05283 0.05069 2.85544 D21 0.83593 0.00863 0.00000 0.04142 0.04013 0.87605 D22 -1.25017 0.00266 0.00000 0.00835 0.00854 -1.24163 D23 0.79659 0.00831 0.00000 0.03002 0.02900 0.82559 D24 -1.17224 0.00514 0.00000 0.01861 0.01845 -1.15379 D25 3.02485 -0.00083 0.00000 -0.01447 -0.01314 3.01171 D26 -1.18355 0.00300 0.00000 0.02195 0.02111 -1.16243 D27 3.13081 -0.00018 0.00000 0.01054 0.01056 3.14137 D28 1.04471 -0.00615 0.00000 -0.02253 -0.02103 1.02369 D29 0.01180 -0.00187 0.00000 0.03987 0.03991 0.05171 D30 2.11979 0.00104 0.00000 0.03333 0.03315 2.15294 D31 -2.09235 0.00192 0.00000 0.03010 0.02998 -2.06237 D32 -2.09065 -0.00241 0.00000 0.04105 0.04131 -2.04934 D33 0.01735 0.00051 0.00000 0.03451 0.03455 0.05190 D34 2.08838 0.00138 0.00000 0.03128 0.03139 2.11977 D35 2.13035 -0.00146 0.00000 0.04789 0.04798 2.17833 D36 -2.04484 0.00146 0.00000 0.04135 0.04122 -2.00362 D37 0.02620 0.00233 0.00000 0.03813 0.03805 0.06425 D38 0.89390 -0.00515 0.00000 -0.08049 -0.08183 0.81207 D39 -1.26287 0.01124 0.00000 -0.00115 -0.00164 -1.26451 D40 -3.11735 0.00555 0.00000 0.03197 0.03205 -3.08530 D41 -1.22663 -0.00742 0.00000 -0.07730 -0.07831 -1.30494 D42 2.89979 0.00897 0.00000 0.00204 0.00188 2.90167 D43 1.04531 0.00328 0.00000 0.03517 0.03557 1.08088 D44 3.01417 -0.00585 0.00000 -0.07350 -0.07530 2.93887 D45 0.85741 0.01053 0.00000 0.00584 0.00488 0.86229 D46 -0.99708 0.00484 0.00000 0.03897 0.03858 -0.95850 D47 1.27715 0.00342 0.00000 -0.04376 -0.04390 1.23325 D48 -0.85127 0.00406 0.00000 -0.06170 -0.06160 -0.91287 D49 -2.90820 0.00456 0.00000 -0.05039 -0.05079 -2.95899 D50 -0.94493 0.00463 0.00000 0.05914 0.06062 -0.88431 D51 2.19663 0.00295 0.00000 0.07979 0.08174 2.27837 D52 0.82138 0.01062 0.00000 0.01069 0.01006 0.83144 D53 -2.32025 0.00894 0.00000 0.03135 0.03118 -2.28906 D54 3.09114 -0.00405 0.00000 -0.04707 -0.04871 3.04243 D55 -0.05048 -0.00573 0.00000 -0.02641 -0.02759 -0.07807 D56 1.21477 -0.00421 0.00000 0.00251 0.00325 1.21802 D57 -0.79726 -0.00533 0.00000 0.00760 0.00821 -0.78905 D58 -2.97479 -0.00118 0.00000 0.01409 0.01467 -2.96013 D59 -0.74682 -0.00813 0.00000 -0.01155 -0.01152 -0.75834 D60 -2.75885 -0.00924 0.00000 -0.00645 -0.00655 -2.76541 D61 1.34680 -0.00509 0.00000 0.00003 -0.00010 1.34670 D62 -3.08902 0.00157 0.00000 0.01355 0.01297 -3.07605 D63 1.18213 0.00045 0.00000 0.01864 0.01793 1.20006 D64 -0.99540 0.00460 0.00000 0.02513 0.02438 -0.97101 D65 -1.94090 -0.00986 0.00000 -0.03154 -0.03064 -1.97154 D66 1.17794 -0.00655 0.00000 -0.02714 -0.02675 1.15119 D67 0.00590 -0.00224 0.00000 -0.00701 -0.00699 -0.00109 D68 3.12474 0.00107 0.00000 -0.00260 -0.00311 3.12163 D69 2.14185 0.00533 0.00000 0.05517 0.05630 2.19815 D70 -1.02249 0.00863 0.00000 0.05957 0.06019 -0.96230 D71 -0.02349 -0.00159 0.00000 -0.00733 -0.00766 -0.03115 D72 2.09602 -0.00530 0.00000 -0.03010 -0.03078 2.06523 D73 -2.04556 0.00062 0.00000 0.04332 0.04360 -2.00197 D74 -2.11427 0.00463 0.00000 0.02116 0.02118 -2.09309 D75 0.00524 0.00092 0.00000 -0.00161 -0.00194 0.00330 D76 2.14684 0.00684 0.00000 0.07180 0.07244 2.21928 D77 2.02895 -0.00283 0.00000 -0.03426 -0.03422 1.99473 D78 -2.13473 -0.00654 0.00000 -0.05702 -0.05735 -2.19208 D79 0.00688 -0.00062 0.00000 0.01639 0.01703 0.02391 D80 -0.01557 0.00277 0.00000 0.01361 0.01381 -0.00176 D81 -3.13877 0.00007 0.00000 0.01000 0.01063 -3.12814 D82 0.01913 -0.00217 0.00000 -0.01477 -0.01517 0.00396 D83 1.45497 0.00281 0.00000 -0.01052 -0.01073 1.44425 D84 3.13373 -0.00132 0.00000 -0.01854 -0.01882 3.11491 D85 2.01293 0.00216 0.00000 -0.01428 -0.01447 1.99846 D86 -0.01494 0.00066 0.00000 0.00985 0.01038 -0.00457 D87 -2.15378 -0.00624 0.00000 -0.06845 -0.06883 -2.22261 D88 0.34886 0.00257 0.00000 -0.02138 -0.02160 0.32726 D89 -1.67902 0.00106 0.00000 0.00276 0.00324 -1.67577 D90 2.46534 -0.00583 0.00000 -0.07554 -0.07597 2.38937 D91 -1.09515 0.00116 0.00000 -0.00926 -0.00956 -1.10471 D92 -3.12303 -0.00034 0.00000 0.01487 0.01529 -3.10774 D93 1.02132 -0.00724 0.00000 -0.06343 -0.06392 0.95740 D94 -1.71284 -0.00073 0.00000 0.03509 0.03575 -1.67710 D95 0.19919 -0.00063 0.00000 0.02715 0.02788 0.22707 D96 2.53776 0.00069 0.00000 0.03849 0.03898 2.57673 Item Value Threshold Converged? Maximum Force 0.059813 0.000450 NO RMS Force 0.008634 0.000300 NO Maximum Displacement 0.173338 0.001800 NO RMS Displacement 0.032245 0.001200 NO Predicted change in Energy=-6.388352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912059 -0.690181 1.338275 2 6 0 1.114962 -1.294841 0.036155 3 6 0 2.371755 -0.745579 -0.617871 4 6 0 2.382782 0.782488 -0.589566 5 6 0 1.184025 1.341380 0.140468 6 6 0 0.952713 0.668971 1.392812 7 6 0 -0.097451 -0.797125 -1.672359 8 6 0 0.536841 -1.236539 -2.960021 9 8 0 0.905191 -0.123415 -3.725522 10 6 0 0.550343 1.039537 -3.022355 11 6 0 -0.083626 0.679495 -1.716129 12 1 0 0.733401 -1.328696 2.212713 13 1 0 1.060289 -2.402164 0.007741 14 1 0 3.264470 -1.148785 -0.072299 15 1 0 2.441100 -1.105054 -1.676362 16 1 0 3.311254 1.148188 -0.075461 17 1 0 2.389929 1.184943 -1.630732 18 1 0 1.127139 2.445721 0.133495 19 1 0 0.801840 1.248598 2.312202 20 1 0 -1.097162 -1.238545 -1.489993 21 8 0 0.797771 -2.328220 -3.440043 22 8 0 0.841104 2.094877 -3.562868 23 1 0 -1.065647 1.154834 -1.538109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449931 0.000000 3 C 2.441370 1.519528 0.000000 4 C 2.836962 2.512805 1.528369 0.000000 5 C 2.374015 2.639188 2.518170 1.510739 0.000000 6 C 1.360853 2.392363 2.838570 2.447000 1.440141 7 C 3.177178 2.153296 2.685438 3.133556 3.082487 8 C 4.349097 3.051998 3.015562 3.619810 4.083815 9 O 5.095420 3.945434 3.492190 3.583036 4.143579 10 C 4.705089 3.888778 3.505100 3.056529 3.239771 11 C 3.492389 2.899157 3.043995 2.713470 2.343498 12 H 1.097388 2.210009 3.322113 3.876896 3.409775 13 H 2.173287 1.109036 2.203544 3.499682 3.747940 14 H 2.780984 2.157192 1.121233 2.185121 3.251837 15 H 3.405602 2.174253 1.120016 2.178839 3.296385 16 H 3.336823 3.287026 2.182480 1.122541 2.146870 17 H 3.809881 3.248596 2.180168 1.116265 2.148448 18 H 3.366250 3.741848 3.506853 2.205856 1.105827 19 H 2.172452 3.427465 3.876429 3.337199 2.207057 20 H 3.512374 2.688083 3.610678 4.123755 3.810279 21 O 5.052579 3.640389 3.598171 4.507103 5.141519 22 O 5.637622 4.951580 4.368534 3.597174 3.794740 23 H 3.948289 3.637893 4.034122 3.595836 2.813085 6 7 8 9 10 6 C 0.000000 7 C 3.556340 0.000000 8 C 4.769809 1.501161 0.000000 9 O 5.179525 2.382153 1.400256 0.000000 10 C 4.448924 2.369694 2.276969 1.404570 0.000000 11 C 3.277137 1.477333 2.367158 2.379093 1.495919 12 H 2.170485 4.008324 5.177287 6.061752 5.748736 13 H 3.370736 2.596007 3.231144 4.376529 4.613766 14 H 3.285576 3.739835 3.973235 4.468066 4.567064 15 H 3.844775 2.557162 2.300276 2.742569 3.160052 16 H 2.819254 4.237167 4.658859 4.552917 4.039631 17 H 3.387276 3.180783 3.326336 2.881733 2.311241 18 H 2.184753 3.908552 4.845341 4.641307 3.502776 19 H 1.097273 4.568417 5.834592 6.192512 5.344573 20 H 4.018852 1.107940 2.197943 3.201643 3.201884 21 O 5.688906 2.504073 1.220767 2.225804 3.402568 22 O 5.157948 3.580304 3.399166 2.225170 1.220835 23 H 3.591677 2.183018 3.210680 3.209813 2.197203 11 12 13 14 15 11 C 0.000000 12 H 4.487333 0.000000 13 H 3.711724 2.474083 0.000000 14 H 4.153858 3.414668 2.536884 0.000000 15 H 3.091996 4.253370 2.534825 1.803572 0.000000 16 H 3.799562 4.244528 4.204612 2.297451 2.897783 17 H 2.526113 4.882062 4.161715 2.939357 2.291022 18 H 2.829596 4.327170 4.849977 4.187004 4.196436 19 H 4.163578 2.580121 4.324974 4.183041 4.912789 20 H 2.181116 4.131479 2.872597 4.587128 3.545681 21 O 3.577023 5.740804 3.458555 4.337899 2.703190 22 O 2.503773 6.714892 5.746361 5.345850 4.044557 23 H 1.105442 4.844910 4.422838 5.119099 4.174144 16 17 18 19 20 16 H 0.000000 17 H 1.808054 0.000000 18 H 2.549041 2.509322 0.000000 19 H 3.465282 4.251213 2.507128 0.000000 20 H 5.208792 4.248871 4.599679 4.924305 0.000000 21 O 5.451918 4.260385 5.972367 6.773623 2.929310 22 O 4.377198 2.638179 3.723977 5.935839 4.377828 23 H 4.614829 3.456948 3.044497 4.280327 2.394069 21 22 23 21 O 0.000000 22 O 4.425014 0.000000 23 H 4.384215 2.935818 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682392 -0.790484 -0.466521 2 6 0 -1.398692 -1.320061 -0.049434 3 6 0 -0.972275 -0.706758 1.273817 4 6 0 -1.076524 0.817470 1.231720 5 6 0 -1.640961 1.307793 -0.081035 6 6 0 -2.808818 0.564435 -0.477941 7 6 0 0.448840 -0.761595 -1.004121 8 6 0 1.644196 -1.116599 -0.168309 9 8 0 2.289039 0.044157 0.276145 10 6 0 1.592500 1.159239 -0.218064 11 6 0 0.417814 0.715169 -1.030891 12 1 0 -3.486960 -1.478663 -0.755210 13 1 0 -1.308205 -2.425306 -0.063849 14 1 0 -1.627663 -1.116785 2.085918 15 1 0 0.079421 -1.007722 1.514217 16 1 0 -1.743874 1.177572 2.059410 17 1 0 -0.069622 1.274722 1.383762 18 1 0 -1.679306 2.409257 -0.171374 19 1 0 -3.721495 1.090606 -0.784818 20 1 0 0.443359 -1.236000 -2.005341 21 8 0 2.131376 -2.174645 0.197021 22 8 0 2.029970 2.248492 0.117478 23 1 0 0.369145 1.156619 -2.043194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3153922 0.7419693 0.5751555 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.1666291937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_exo_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001558 0.000078 0.000186 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.202846828824E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.92D-01 Max=6.38D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.45D-02 Max=5.05D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.63D-02 Max=2.10D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=4.18D-03 Max=6.19D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=8.62D-04 Max=8.34D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.53D-04 Max=1.99D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=3.12D-05 Max=4.36D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=6.19D-06 Max=7.85D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 60 RMS=1.26D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=2.03D-07 Max=2.35D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=3.91D-08 Max=4.12D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=7.95D-09 Max=6.70D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 111.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.014718067 -0.008931932 -0.020713892 2 6 0.016822944 -0.006859117 -0.023229949 3 6 -0.010369899 0.004056229 0.000668594 4 6 -0.009681706 -0.002906729 0.000792420 5 6 0.018689667 -0.002677343 -0.018463413 6 6 -0.014323814 0.009446191 -0.020287095 7 6 0.002627455 0.027711770 0.026530810 8 6 0.006971424 -0.005847048 0.015121987 9 8 -0.001562563 -0.000471607 -0.001157796 10 6 0.006978773 0.005432998 0.017914966 11 6 -0.003954306 -0.020997432 0.019682404 12 1 -0.003587889 -0.000274940 -0.000736642 13 1 -0.007849899 0.004321426 -0.005094439 14 1 0.000217205 0.000229188 0.000691695 15 1 0.003001847 -0.000977806 0.000304284 16 1 0.000330157 0.000029083 0.000187753 17 1 0.005132509 0.001801815 -0.002556335 18 1 -0.010318260 -0.004270083 -0.006698697 19 1 -0.003691303 0.000412841 -0.000694962 20 1 0.010978025 -0.007179914 0.011048296 21 8 -0.001258869 -0.000461841 -0.001738506 22 8 -0.001503696 0.000677829 -0.002112179 23 1 0.011070267 0.007736423 0.010540696 ------------------------------------------------------------------- Cartesian Forces: Max 0.027711770 RMS 0.010224420 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047411607 RMS 0.007058840 Search for a saddle point. Step number 7 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 0 0 0 0 0 0 Eigenvalues --- -0.07704 -0.00223 0.00078 0.00633 0.00706 Eigenvalues --- 0.00890 0.01068 0.01143 0.01687 0.01753 Eigenvalues --- 0.01849 0.01881 0.02289 0.02362 0.02482 Eigenvalues --- 0.02592 0.02706 0.02957 0.03045 0.03338 Eigenvalues --- 0.03567 0.03772 0.03923 0.04206 0.04293 Eigenvalues --- 0.04524 0.04679 0.05676 0.06597 0.07383 Eigenvalues --- 0.08064 0.09614 0.10085 0.10519 0.10847 Eigenvalues --- 0.11343 0.12464 0.15276 0.16558 0.20701 Eigenvalues --- 0.25472 0.28123 0.28938 0.31010 0.31645 Eigenvalues --- 0.32149 0.33657 0.33937 0.34668 0.34954 Eigenvalues --- 0.35434 0.35913 0.36023 0.36322 0.37137 Eigenvalues --- 0.37898 0.39941 0.42786 0.47806 0.58118 Eigenvalues --- 0.68484 1.17766 1.187331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R5 R14 R18 A7 A53 1 0.62760 0.58101 -0.14745 -0.11710 0.11162 R1 A23 R13 D51 D4 1 -0.11119 -0.10881 -0.10642 0.10380 -0.10136 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.10071 -0.11119 -0.04821 -0.07704 2 R2 0.04051 0.08737 -0.00274 -0.00223 3 R3 0.00713 0.00192 0.00014 0.00078 4 R4 -0.03638 -0.02917 0.00395 0.00633 5 R5 -0.30020 0.62760 0.00359 0.00706 6 R6 -0.01767 -0.00342 0.00036 0.00890 7 R7 0.00257 -0.00415 -0.00383 0.01068 8 R8 0.00372 0.00308 -0.01637 0.01143 9 R9 0.00192 -0.00029 0.00406 0.01687 10 R10 -0.05649 -0.01702 0.01404 0.01753 11 R11 0.00628 0.00258 -0.01671 0.01849 12 R12 -0.00720 0.00479 0.00787 0.01881 13 R13 -0.11596 -0.10642 0.00903 0.02289 14 R14 0.05723 0.58101 -0.01403 0.02362 15 R15 -0.02398 0.00172 0.00022 0.02482 16 R16 0.00687 0.00157 -0.01482 0.02592 17 R17 -0.02082 0.00095 0.03453 0.02706 18 R18 -0.14588 -0.14745 0.00741 0.02957 19 R19 -0.02606 -0.00665 -0.01578 0.03045 20 R20 0.00499 0.00638 0.02458 0.03338 21 R21 0.00200 -0.00213 0.00947 0.03567 22 R22 0.01473 0.00780 -0.00519 0.03772 23 R23 -0.02421 -0.00449 -0.01224 0.03923 24 R24 0.02950 0.01849 -0.00602 0.04206 25 R25 0.00214 -0.00219 0.01400 0.04293 26 R26 -0.03098 -0.00368 0.00885 0.04524 27 A1 0.03973 0.00649 0.00136 0.04679 28 A2 0.00184 0.02457 -0.00824 0.05676 29 A3 -0.04160 -0.03118 0.02345 0.06597 30 A4 0.05110 0.05562 -0.00517 0.07383 31 A5 -0.19503 0.03442 0.00038 0.08064 32 A6 0.05354 0.02148 -0.00153 0.09614 33 A7 0.08087 -0.11710 0.00258 0.10085 34 A8 0.03127 0.01192 0.00394 0.10519 35 A9 -0.02448 -0.03514 0.00131 0.10847 36 A10 0.01692 0.00820 0.00073 0.11343 37 A11 -0.00364 -0.01985 -0.00173 0.12464 38 A12 0.00818 0.00990 0.00487 0.15276 39 A13 -0.00482 -0.00787 -0.00377 0.16558 40 A14 -0.00834 0.00895 0.00839 0.20701 41 A15 -0.00916 0.00011 -0.00241 0.25472 42 A16 0.03657 0.01018 0.01460 0.28123 43 A17 -0.01210 -0.00582 -0.00114 0.28938 44 A18 -0.00018 -0.01135 -0.00389 0.31010 45 A19 -0.00839 -0.03228 0.00787 0.31645 46 A20 -0.02150 0.04059 0.00002 0.32149 47 A21 0.00429 -0.00163 -0.00176 0.33657 48 A22 0.07147 0.05009 0.00112 0.33937 49 A23 0.01533 -0.10881 0.00523 0.34668 50 A24 0.04321 0.00642 0.00013 0.34954 51 A25 -0.21548 0.03253 -0.01316 0.35434 52 A26 0.08064 0.00999 0.01158 0.35913 53 A27 -0.03483 -0.02240 0.00178 0.36023 54 A28 0.02955 0.00870 0.00450 0.36322 55 A29 -0.03974 -0.03127 -0.00357 0.37137 56 A30 0.00966 0.02193 -0.00323 0.37898 57 A31 -0.12033 -0.01325 0.00279 0.39941 58 A32 0.09629 -0.02506 0.00007 0.42786 59 A33 -0.13014 -0.06299 -0.02743 0.47806 60 A34 0.02619 0.02400 -0.00878 0.58118 61 A35 0.04223 0.03724 -0.00637 0.68484 62 A36 0.08880 0.03566 0.00055 1.17766 63 A37 -0.01606 -0.01793 -0.00003 1.18733 64 A38 0.01005 0.00978 0.000001000.00000 65 A39 0.00623 0.00807 0.000001000.00000 66 A40 -0.01937 -0.01507 0.000001000.00000 67 A41 -0.01718 -0.01699 0.000001000.00000 68 A42 -0.01535 0.01049 0.000001000.00000 69 A43 -0.00199 0.00579 0.000001000.00000 70 A44 0.03576 -0.00935 0.000001000.00000 71 A45 0.01909 0.01110 0.000001000.00000 72 A46 -0.02183 -0.00103 0.000001000.00000 73 A47 -0.02151 -0.00703 0.000001000.00000 74 A48 -0.05475 -0.02868 0.000001000.00000 75 A49 -0.10589 -0.04705 0.000001000.00000 76 A50 0.02654 0.02604 0.000001000.00000 77 A51 0.09003 0.02161 0.000001000.00000 78 A52 0.05632 0.02966 0.000001000.00000 79 A53 -0.03901 0.11162 0.000001000.00000 80 D1 -0.12467 -0.07033 0.000001000.00000 81 D2 -0.15719 0.02101 0.000001000.00000 82 D3 0.01577 0.01819 0.000001000.00000 83 D4 -0.13330 -0.10136 0.000001000.00000 84 D5 -0.16583 -0.01002 0.000001000.00000 85 D6 0.00713 -0.01284 0.000001000.00000 86 D7 0.00832 0.00593 0.000001000.00000 87 D8 -0.01918 -0.02734 0.000001000.00000 88 D9 0.01720 0.03815 0.000001000.00000 89 D10 -0.01029 0.00488 0.000001000.00000 90 D11 0.09214 0.05811 0.000001000.00000 91 D12 0.09439 0.04047 0.000001000.00000 92 D13 0.08586 0.03466 0.000001000.00000 93 D14 -0.06900 0.05666 0.000001000.00000 94 D15 -0.06674 0.03902 0.000001000.00000 95 D16 -0.07528 0.03321 0.000001000.00000 96 D17 -0.05569 -0.03214 0.000001000.00000 97 D18 -0.05343 -0.04978 0.000001000.00000 98 D19 -0.06197 -0.05559 0.000001000.00000 99 D20 0.14106 -0.02398 0.000001000.00000 100 D21 0.11204 -0.03221 0.000001000.00000 101 D22 0.02411 -0.03015 0.000001000.00000 102 D23 0.08890 -0.01972 0.000001000.00000 103 D24 0.05988 -0.02795 0.000001000.00000 104 D25 -0.02805 -0.02589 0.000001000.00000 105 D26 0.04206 -0.00157 0.000001000.00000 106 D27 0.01304 -0.00980 0.000001000.00000 107 D28 -0.07489 -0.00774 0.000001000.00000 108 D29 0.05183 0.00694 0.000001000.00000 109 D30 0.05700 -0.03106 0.000001000.00000 110 D31 0.05474 -0.04355 0.000001000.00000 111 D32 0.04856 0.03170 0.000001000.00000 112 D33 0.05373 -0.00629 0.000001000.00000 113 D34 0.05148 -0.01878 0.000001000.00000 114 D35 0.06769 0.03088 0.000001000.00000 115 D36 0.07286 -0.00711 0.000001000.00000 116 D37 0.07061 -0.01960 0.000001000.00000 117 D38 -0.16062 -0.07169 0.000001000.00000 118 D39 0.05643 -0.06823 0.000001000.00000 119 D40 0.08547 0.00443 0.000001000.00000 120 D41 -0.16298 -0.04915 0.000001000.00000 121 D42 0.05407 -0.04570 0.000001000.00000 122 D43 0.08311 0.02697 0.000001000.00000 123 D44 -0.15178 -0.05155 0.000001000.00000 124 D45 0.06527 -0.04809 0.000001000.00000 125 D46 0.09431 0.02457 0.000001000.00000 126 D47 -0.03090 -0.03714 0.000001000.00000 127 D48 -0.06215 -0.06915 0.000001000.00000 128 D49 -0.04307 -0.05174 0.000001000.00000 129 D50 0.13491 0.07110 0.000001000.00000 130 D51 0.16203 0.10380 0.000001000.00000 131 D52 0.09168 -0.01733 0.000001000.00000 132 D53 0.11880 0.01537 0.000001000.00000 133 D54 -0.10318 -0.00727 0.000001000.00000 134 D55 -0.07606 0.02543 0.000001000.00000 135 D56 -0.03033 0.02022 0.000001000.00000 136 D57 -0.02172 0.00764 0.000001000.00000 137 D58 0.01301 0.01988 0.000001000.00000 138 D59 -0.08502 0.01785 0.000001000.00000 139 D60 -0.07641 0.00527 0.000001000.00000 140 D61 -0.04169 0.01751 0.000001000.00000 141 D62 0.01650 -0.00211 0.000001000.00000 142 D63 0.02511 -0.01469 0.000001000.00000 143 D64 0.05983 -0.00245 0.000001000.00000 144 D65 -0.09890 0.00864 0.000001000.00000 145 D66 -0.08339 0.00232 0.000001000.00000 146 D67 -0.02740 -0.01370 0.000001000.00000 147 D68 -0.01189 -0.02001 0.000001000.00000 148 D69 0.13351 0.07439 0.000001000.00000 149 D70 0.14902 0.06807 0.000001000.00000 150 D71 -0.01741 0.01239 0.000001000.00000 151 D72 -0.07772 -0.01134 0.000001000.00000 152 D73 0.07915 0.06277 0.000001000.00000 153 D74 0.06347 0.02799 0.000001000.00000 154 D75 0.00316 0.00426 0.000001000.00000 155 D76 0.16003 0.07838 0.000001000.00000 156 D77 -0.06914 -0.06141 0.000001000.00000 157 D78 -0.12945 -0.08515 0.000001000.00000 158 D79 0.02742 -0.01103 0.000001000.00000 159 D80 0.04179 0.01799 0.000001000.00000 160 D81 0.02919 0.02300 0.000001000.00000 161 D82 -0.03978 -0.01527 0.000001000.00000 162 D83 -0.00872 -0.02343 0.000001000.00000 163 D84 -0.04142 -0.01818 0.000001000.00000 164 D85 -0.01567 -0.00093 0.000001000.00000 165 D86 0.02195 0.00638 0.000001000.00000 166 D87 -0.15500 -0.06270 0.000001000.00000 167 D88 -0.01415 -0.01129 0.000001000.00000 168 D89 0.02347 -0.00398 0.000001000.00000 169 D90 -0.15348 -0.07306 0.000001000.00000 170 D91 -0.01287 0.00303 0.000001000.00000 171 D92 0.02475 0.01034 0.000001000.00000 172 D93 -0.15220 -0.05874 0.000001000.00000 173 D94 0.04138 0.00207 0.000001000.00000 174 D95 0.02954 -0.01762 0.000001000.00000 175 D96 0.04896 -0.00468 0.000001000.00000 RFO step: Lambda0=2.319130910D-02 Lambda=-5.74780710D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.03929889 RMS(Int)= 0.00162412 Iteration 2 RMS(Cart)= 0.00163360 RMS(Int)= 0.00083282 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00083282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73997 -0.01830 0.00000 -0.05652 -0.05536 2.68461 R2 2.57164 0.00569 0.00000 0.02829 0.02925 2.60089 R3 2.07376 0.00016 0.00000 0.00156 0.00156 2.07532 R4 2.87149 -0.00443 0.00000 -0.02144 -0.02123 2.85026 R5 4.06914 -0.04741 0.00000 0.18959 0.18938 4.25852 R6 2.09578 -0.00380 0.00000 -0.00761 -0.00761 2.08816 R7 2.88820 0.00301 0.00000 0.00024 0.00006 2.88826 R8 2.11882 0.00043 0.00000 0.00309 0.00309 2.12191 R9 2.11652 0.00021 0.00000 0.00093 0.00093 2.11745 R10 2.85488 -0.00467 0.00000 -0.00544 -0.00626 2.84862 R11 2.12130 0.00037 0.00000 0.00083 0.00083 2.12213 R12 2.10944 -0.00313 0.00000 0.00082 0.00110 2.11053 R13 2.72147 -0.01715 0.00000 -0.04005 -0.04034 2.68113 R14 4.42857 -0.04238 0.00000 -0.06713 -0.06793 4.36064 R15 2.08971 -0.00369 0.00000 -0.00271 -0.00271 2.08700 R16 2.07355 0.00014 0.00000 0.00184 0.00184 2.07539 R17 2.83678 -0.00632 0.00000 -0.01151 -0.01119 2.82559 R18 2.79176 -0.01196 0.00000 -0.06203 -0.06284 2.72891 R19 2.09370 -0.00523 0.00000 -0.01069 -0.01069 2.08302 R20 2.64610 -0.00186 0.00000 0.00689 0.00712 2.65322 R21 2.30692 0.00083 0.00000 -0.00040 -0.00040 2.30652 R22 2.65425 -0.00158 0.00000 0.00003 -0.00014 2.65411 R23 2.82688 -0.00330 0.00000 0.00304 0.00274 2.82962 R24 4.36761 -0.00355 0.00000 -0.01419 -0.01345 4.35416 R25 2.30704 0.00116 0.00000 -0.00067 -0.00067 2.30638 R26 2.08898 -0.00481 0.00000 -0.00577 -0.00577 2.08321 A1 2.03568 0.00240 0.00000 0.00370 0.00382 2.03949 A2 2.08948 -0.00162 0.00000 0.01334 0.01315 2.10263 A3 2.15802 -0.00078 0.00000 -0.01713 -0.01731 2.14071 A4 1.93001 0.00258 0.00000 0.05110 0.04853 1.97854 A5 2.13811 -0.01919 0.00000 -0.08957 -0.08854 2.04957 A6 2.01805 0.00437 0.00000 0.04143 0.03695 2.05501 A7 1.61144 0.00957 0.00000 -0.02792 -0.02738 1.58407 A8 1.97214 0.00208 0.00000 0.02392 0.02113 1.99327 A9 1.75453 0.00101 0.00000 -0.01659 -0.01605 1.73848 A10 1.93841 0.00045 0.00000 0.01184 0.01149 1.94990 A11 1.89558 -0.00034 0.00000 -0.01227 -0.01170 1.88388 A12 1.91980 0.00087 0.00000 0.00600 0.00557 1.92538 A13 1.92280 0.00085 0.00000 -0.00486 -0.00515 1.91765 A14 1.91553 -0.00125 0.00000 0.00158 0.00199 1.91752 A15 1.87040 -0.00060 0.00000 -0.00296 -0.00300 1.86740 A16 1.95314 0.00094 0.00000 0.00593 0.00514 1.95828 A17 1.91789 0.00012 0.00000 -0.00524 -0.00533 1.91256 A18 1.92116 0.00120 0.00000 0.00508 0.00554 1.92670 A19 1.89070 0.00122 0.00000 -0.00392 -0.00381 1.88689 A20 1.89908 -0.00351 0.00000 0.00180 0.00194 1.90102 A21 1.88013 -0.00005 0.00000 -0.00411 -0.00397 1.87616 A22 1.95512 0.00141 0.00000 0.02405 0.02350 1.97863 A23 1.51266 0.00962 0.00000 0.02755 0.02844 1.54110 A24 1.99021 0.00181 0.00000 0.00353 0.00365 1.99385 A25 2.06028 -0.01717 0.00000 -0.04346 -0.04418 2.01611 A26 2.05274 0.00440 0.00000 0.01011 0.00922 2.06196 A27 1.82268 -0.00016 0.00000 -0.02359 -0.02428 1.79841 A28 2.02225 0.00302 0.00000 0.01629 0.01508 2.03732 A29 2.16163 -0.00115 0.00000 -0.02095 -0.02036 2.14127 A30 2.09910 -0.00185 0.00000 0.00451 0.00511 2.10421 A31 1.95522 -0.00855 0.00000 -0.02798 -0.02720 1.92802 A32 1.82272 0.00754 0.00000 -0.00984 -0.01075 1.81197 A33 1.86018 -0.00686 0.00000 -0.06566 -0.06458 1.79560 A34 1.83714 0.00151 0.00000 0.01586 0.01524 1.85238 A35 1.98868 0.00256 0.00000 0.03476 0.03146 2.02014 A36 1.99494 0.00405 0.00000 0.04962 0.04820 2.04315 A37 1.92559 0.00058 0.00000 -0.00888 -0.00864 1.91694 A38 2.33141 0.00057 0.00000 0.00988 0.00977 2.34118 A39 2.02605 -0.00111 0.00000 -0.00099 -0.00112 2.02494 A40 1.89447 -0.00268 0.00000 -0.00601 -0.00636 1.88811 A41 1.92296 -0.00068 0.00000 -0.00724 -0.00755 1.91541 A42 1.72383 -0.00191 0.00000 -0.01363 -0.01386 1.70998 A43 2.01963 -0.00058 0.00000 0.00407 0.00425 2.02388 A44 1.39661 0.00500 0.00000 0.03180 0.03192 1.42853 A45 2.34003 0.00129 0.00000 0.00344 0.00353 2.34356 A46 1.59343 -0.00239 0.00000 -0.01346 -0.01349 1.57994 A47 1.83785 0.00180 0.00000 0.02947 0.02904 1.86689 A48 1.97638 -0.00420 0.00000 -0.03866 -0.03928 1.93710 A49 1.80442 -0.00480 0.00000 -0.04937 -0.04909 1.75533 A50 1.84461 0.00127 0.00000 0.00631 0.00709 1.85169 A51 2.00062 0.00383 0.00000 0.03256 0.03229 2.03290 A52 1.99721 0.00188 0.00000 0.01900 0.01692 2.01413 A53 2.13391 -0.01191 0.00000 -0.02896 -0.02968 2.10424 D1 0.89097 -0.00524 0.00000 -0.05876 -0.06034 0.83063 D2 -0.97482 -0.00867 0.00000 -0.00920 -0.00822 -0.98304 D3 -3.12310 0.00405 0.00000 0.06041 0.06236 -3.06074 D4 -2.25466 -0.00441 0.00000 -0.08220 -0.08433 -2.33899 D5 2.16273 -0.00784 0.00000 -0.03264 -0.03221 2.13052 D6 0.01446 0.00488 0.00000 0.03697 0.03836 0.05282 D7 0.00763 -0.00008 0.00000 -0.00382 -0.00414 0.00349 D8 3.12729 0.00104 0.00000 -0.01167 -0.01187 3.11542 D9 -3.12975 -0.00094 0.00000 0.02055 0.02034 -3.10941 D10 -0.01009 0.00018 0.00000 0.01271 0.01261 0.00251 D11 -0.87662 0.00675 0.00000 0.08064 0.08196 -0.79466 D12 1.24047 0.00787 0.00000 0.07400 0.07503 1.31550 D13 -3.00074 0.00743 0.00000 0.06670 0.06776 -2.93298 D14 1.32493 -0.00910 0.00000 -0.01658 -0.01638 1.30855 D15 -2.84116 -0.00798 0.00000 -0.02322 -0.02331 -2.86448 D16 -0.79919 -0.00842 0.00000 -0.03052 -0.03058 -0.82978 D17 3.11334 -0.00347 0.00000 -0.04389 -0.04388 3.06946 D18 -1.05276 -0.00235 0.00000 -0.05052 -0.05081 -1.10357 D19 0.98921 -0.00279 0.00000 -0.05783 -0.05808 0.93113 D20 2.85544 0.00984 0.00000 0.01150 0.01115 2.86659 D21 0.87605 0.00781 0.00000 0.01111 0.01122 0.88727 D22 -1.24163 0.00266 0.00000 -0.00926 -0.00863 -1.25026 D23 0.82559 0.00656 0.00000 0.00085 -0.00072 0.82487 D24 -1.15379 0.00453 0.00000 0.00046 -0.00065 -1.15444 D25 3.01171 -0.00062 0.00000 -0.01992 -0.02050 2.99121 D26 -1.16243 0.00219 0.00000 -0.01539 -0.01488 -1.17731 D27 3.14137 0.00015 0.00000 -0.01578 -0.01481 3.12656 D28 1.02369 -0.00500 0.00000 -0.03615 -0.03466 0.98903 D29 0.05171 -0.00136 0.00000 -0.04540 -0.04472 0.00699 D30 2.15294 0.00089 0.00000 -0.05001 -0.04978 2.10316 D31 -2.06237 0.00163 0.00000 -0.05517 -0.05455 -2.11692 D32 -2.04934 -0.00179 0.00000 -0.03451 -0.03407 -2.08340 D33 0.05190 0.00046 0.00000 -0.03912 -0.03913 0.01277 D34 2.11977 0.00120 0.00000 -0.04428 -0.04390 2.07587 D35 2.17833 -0.00081 0.00000 -0.02894 -0.02853 2.14980 D36 -2.00362 0.00144 0.00000 -0.03355 -0.03359 -2.03721 D37 0.06425 0.00218 0.00000 -0.03871 -0.03836 0.02589 D38 0.81207 -0.00541 0.00000 -0.02567 -0.02619 0.78588 D39 -1.26451 0.00896 0.00000 0.00607 0.00543 -1.25908 D40 -3.08530 0.00475 0.00000 0.01947 0.01902 -3.06628 D41 -1.30494 -0.00698 0.00000 -0.02024 -0.02021 -1.32515 D42 2.90167 0.00739 0.00000 0.01150 0.01140 2.91307 D43 1.08088 0.00318 0.00000 0.02490 0.02500 1.10588 D44 2.93887 -0.00568 0.00000 -0.01418 -0.01446 2.92441 D45 0.86229 0.00868 0.00000 0.01756 0.01715 0.87944 D46 -0.95850 0.00447 0.00000 0.03096 0.03075 -0.92775 D47 1.23325 0.00302 0.00000 0.05239 0.05241 1.28566 D48 -0.91287 0.00338 0.00000 0.04056 0.04110 -0.87177 D49 -2.95899 0.00384 0.00000 0.04649 0.04675 -2.91225 D50 -0.88431 0.00539 0.00000 0.05359 0.05403 -0.83029 D51 2.27837 0.00431 0.00000 0.06148 0.06193 2.34031 D52 0.83144 0.00973 0.00000 0.08079 0.08028 0.91172 D53 -2.28906 0.00865 0.00000 0.08868 0.08819 -2.20087 D54 3.04243 -0.00389 0.00000 0.00943 0.00915 3.05158 D55 -0.07807 -0.00497 0.00000 0.01732 0.01706 -0.06101 D56 1.21802 -0.00343 0.00000 -0.02163 -0.02160 1.19642 D57 -0.78905 -0.00393 0.00000 -0.02751 -0.02700 -0.81604 D58 -2.96013 -0.00053 0.00000 0.00529 0.00407 -2.95606 D59 -0.75834 -0.00754 0.00000 -0.05727 -0.05554 -0.81388 D60 -2.76541 -0.00804 0.00000 -0.06314 -0.06094 -2.82635 D61 1.34670 -0.00464 0.00000 -0.03035 -0.02988 1.31683 D62 -3.07605 0.00089 0.00000 -0.01213 -0.01228 -3.08833 D63 1.20006 0.00039 0.00000 -0.01801 -0.01767 1.18239 D64 -0.97101 0.00379 0.00000 0.01479 0.01339 -0.95762 D65 -1.97154 -0.00771 0.00000 -0.00283 -0.00206 -1.97361 D66 1.15119 -0.00524 0.00000 -0.00213 -0.00164 1.14955 D67 -0.00109 -0.00200 0.00000 -0.01868 -0.01909 -0.02018 D68 3.12163 0.00047 0.00000 -0.01797 -0.01866 3.10298 D69 2.19815 0.00598 0.00000 0.07952 0.08040 2.27856 D70 -0.96230 0.00846 0.00000 0.08022 0.08083 -0.88147 D71 -0.03115 -0.00165 0.00000 0.00641 0.00726 -0.02389 D72 2.06523 -0.00497 0.00000 -0.02054 -0.02023 2.04500 D73 -2.00197 0.00114 0.00000 0.03182 0.03230 -1.96967 D74 -2.09309 0.00393 0.00000 0.03536 0.03609 -2.05699 D75 0.00330 0.00061 0.00000 0.00840 0.00860 0.01190 D76 2.21928 0.00673 0.00000 0.06077 0.06113 2.28041 D77 1.99473 -0.00315 0.00000 -0.05397 -0.05428 1.94044 D78 -2.19208 -0.00647 0.00000 -0.08093 -0.08178 -2.27385 D79 0.02391 -0.00036 0.00000 -0.02856 -0.02924 -0.00533 D80 -0.00176 0.00263 0.00000 0.02169 0.02199 0.02023 D81 -3.12814 0.00062 0.00000 0.02097 0.02150 -3.10664 D82 0.00396 -0.00223 0.00000 -0.01613 -0.01646 -0.01251 D83 1.44425 0.00238 0.00000 0.01237 0.01204 1.45628 D84 3.11491 -0.00139 0.00000 -0.00880 -0.00928 3.10563 D85 1.99846 0.00174 0.00000 0.02377 0.02325 2.02171 D86 -0.00457 0.00094 0.00000 0.00420 0.00438 -0.00019 D87 -2.22261 -0.00634 0.00000 -0.05627 -0.05686 -2.27948 D88 0.32726 0.00194 0.00000 0.02622 0.02601 0.35326 D89 -1.67577 0.00114 0.00000 0.00665 0.00714 -1.66863 D90 2.38937 -0.00614 0.00000 -0.05382 -0.05410 2.33527 D91 -1.10471 0.00074 0.00000 0.01464 0.01428 -1.09043 D92 -3.10774 -0.00006 0.00000 -0.00494 -0.00458 -3.11232 D93 0.95740 -0.00734 0.00000 -0.06541 -0.06583 0.89158 D94 -1.67710 -0.00068 0.00000 -0.04604 -0.04548 -1.72258 D95 0.22707 -0.00061 0.00000 -0.04837 -0.04831 0.17876 D96 2.57673 0.00053 0.00000 -0.04633 -0.04622 2.53052 Item Value Threshold Converged? Maximum Force 0.047412 0.000450 NO RMS Force 0.007059 0.000300 NO Maximum Displacement 0.214990 0.001800 NO RMS Displacement 0.039723 0.001200 NO Predicted change in Energy=-1.472270D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.904272 -0.695387 1.319915 2 6 0 1.182765 -1.326323 0.077914 3 6 0 2.396495 -0.764590 -0.619412 4 6 0 2.399000 0.763760 -0.607363 5 6 0 1.196817 1.329731 0.104514 6 6 0 0.913821 0.680839 1.334076 7 6 0 -0.117442 -0.778693 -1.679323 8 6 0 0.521913 -1.214608 -2.958755 9 8 0 0.888629 -0.090143 -3.715317 10 6 0 0.546513 1.059845 -2.985188 11 6 0 -0.092761 0.665136 -1.689949 12 1 0 0.667972 -1.295486 2.208798 13 1 0 1.102278 -2.427391 0.030834 14 1 0 3.308764 -1.151971 -0.091650 15 1 0 2.445887 -1.137133 -1.675020 16 1 0 3.320990 1.134506 -0.084320 17 1 0 2.422238 1.161108 -1.650875 18 1 0 1.125427 2.431223 0.068334 19 1 0 0.688072 1.266263 2.235444 20 1 0 -1.077420 -1.262089 -1.434779 21 8 0 0.791727 -2.300004 -3.447500 22 8 0 0.841191 2.126645 -3.499661 23 1 0 -1.042065 1.174650 -1.456548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420636 0.000000 3 C 2.447960 1.508293 0.000000 4 C 2.842133 2.513420 1.528400 0.000000 5 C 2.379892 2.656225 2.519817 1.507427 0.000000 6 C 1.376332 2.383060 2.846700 2.445775 1.418791 7 C 3.169585 2.253512 2.728276 3.140182 3.058563 8 C 4.326986 3.109753 3.031352 3.600894 4.038908 9 O 5.071502 4.000407 3.509012 3.559460 4.086825 10 C 4.662912 3.934617 3.513956 3.028767 3.168911 11 C 3.450273 2.952663 3.063750 2.718565 2.307552 12 H 1.098212 2.192403 3.356846 3.894575 3.405797 13 H 2.168127 1.105009 2.205158 3.503174 3.759034 14 H 2.825343 2.139865 1.122868 2.182580 3.264605 15 H 3.397256 2.168881 1.120506 2.180708 3.288212 16 H 3.340794 3.264048 2.178895 1.122983 2.141467 17 H 3.817904 3.272968 2.184695 1.116846 2.147436 18 H 3.375064 3.757996 3.507396 2.204310 1.104395 19 H 2.175547 3.408982 3.897855 3.355790 2.191737 20 H 3.440436 2.720442 3.602834 4.107819 3.776124 21 O 5.031472 3.678248 3.595950 4.476199 5.094692 22 O 5.585352 4.983844 4.367383 3.556629 3.708317 23 H 3.872211 3.682297 4.035486 3.568035 2.733781 6 7 8 9 10 6 C 0.000000 7 C 3.503471 0.000000 8 C 4.709002 1.495240 0.000000 9 O 5.107976 2.373090 1.404026 0.000000 10 C 4.351390 2.350818 2.274740 1.404494 0.000000 11 C 3.187190 1.444080 2.349709 2.373961 1.497368 12 H 2.175188 4.000179 5.170250 6.049519 5.704370 13 H 3.375655 2.670310 3.278003 4.420636 4.643929 14 H 3.335811 3.794593 3.998844 4.485031 4.571075 15 H 3.834958 2.588273 2.314229 2.772013 3.186044 16 H 2.830569 4.245843 4.649252 4.538754 4.014764 17 H 3.378744 3.195875 3.311467 2.859984 2.304124 18 H 2.170420 3.860387 4.776984 4.552952 3.397030 19 H 1.098248 4.489554 5.758648 6.106686 5.226628 20 H 3.925120 1.102284 2.209666 3.231046 3.229908 21 O 5.635938 2.503483 1.220556 2.228138 3.400360 22 O 5.045853 3.560000 3.399778 2.227758 1.220483 23 H 3.443388 2.172581 3.226641 3.229446 2.207601 11 12 13 14 15 11 C 0.000000 12 H 4.429784 0.000000 13 H 3.735363 2.492661 0.000000 14 H 4.174544 3.505202 2.551524 0.000000 15 H 3.113379 4.274354 2.525863 1.803285 0.000000 16 H 3.801585 4.266351 4.197982 2.286522 2.908002 17 H 2.563735 4.899937 4.177052 2.927021 2.298490 18 H 2.773915 4.321945 4.858813 4.199027 4.185219 19 H 4.047192 2.561966 4.321452 4.258080 4.915074 20 H 2.179189 4.040194 2.873505 4.588544 3.533698 21 O 3.558562 5.746137 3.494493 4.349160 2.688903 22 O 2.506657 6.657889 5.768171 5.334114 4.068981 23 H 1.102388 4.739257 4.448057 5.119163 4.190213 16 17 18 19 20 16 H 0.000000 17 H 1.806255 0.000000 18 H 2.554461 2.500117 0.000000 19 H 3.511540 4.256978 2.498955 0.000000 20 H 5.187814 4.262182 4.555484 4.793753 0.000000 21 O 5.431760 4.226787 5.903977 6.710056 2.936328 22 O 4.335700 2.617246 3.592234 5.801304 4.407757 23 H 4.573934 3.469776 2.932961 4.078305 2.437093 21 22 23 21 O 0.000000 22 O 4.427232 0.000000 23 H 4.404533 2.937220 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.667197 -0.764783 -0.485308 2 6 0 -1.461105 -1.340494 -0.003535 3 6 0 -0.982518 -0.730922 1.290422 4 6 0 -1.051564 0.795534 1.256203 5 6 0 -1.588194 1.312203 -0.054299 6 6 0 -2.733773 0.609727 -0.509431 7 6 0 0.455505 -0.744462 -1.028068 8 6 0 1.635141 -1.117790 -0.188527 9 8 0 2.283123 0.042182 0.265207 10 6 0 1.572934 1.155978 -0.211965 11 6 0 0.408531 0.698837 -1.034946 12 1 0 -3.485566 -1.404026 -0.842674 13 1 0 -1.361213 -2.439969 -0.050648 14 1 0 -1.631071 -1.123892 2.118544 15 1 0 0.065639 -1.059819 1.511166 16 1 0 -1.725127 1.160323 2.077381 17 1 0 -0.039869 1.234873 1.431700 18 1 0 -1.582278 2.412909 -0.144306 19 1 0 -3.610138 1.154555 -0.885323 20 1 0 0.381466 -1.253309 -2.003067 21 8 0 2.115910 -2.177976 0.178381 22 8 0 1.995297 2.247395 0.134443 23 1 0 0.306953 1.182584 -2.020303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3036708 0.7523064 0.5829243 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.8401802972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_exo_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004081 -0.000021 0.002869 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.536040958235E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.86D-01 Max=6.17D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.26D-02 Max=5.95D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.66D-02 Max=2.38D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=4.85D-03 Max=7.38D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.19D-04 Max=1.06D-02 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.58D-04 Max=2.15D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=2.91D-05 Max=2.56D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=4.82D-06 Max=6.34D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 68 RMS=1.04D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 17 RMS=2.38D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=5.12D-08 Max=6.24D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=8.86D-09 Max=7.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 110.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.010255518 -0.008871961 -0.015850217 2 6 0.018271910 -0.007034310 -0.009234417 3 6 -0.009205407 0.004959376 -0.002076099 4 6 -0.009477744 -0.003742540 -0.001197475 5 6 0.020044245 0.000294203 -0.007098208 6 6 -0.010396338 0.009386957 -0.015436094 7 6 -0.003777565 0.023130574 0.013055003 8 6 0.008068967 -0.006397108 0.011617755 9 8 -0.000835008 -0.000304027 -0.000729985 10 6 0.008334201 0.005351968 0.014258556 11 6 -0.010216399 -0.017821343 0.007631044 12 1 -0.005123986 0.000179185 -0.001115553 13 1 -0.007007918 0.002861621 -0.005128433 14 1 0.000154352 0.000160824 0.000451627 15 1 0.002598046 -0.000859000 0.000177787 16 1 0.000069885 0.000277969 0.000237454 17 1 0.004914244 0.000954908 -0.002477206 18 1 -0.008571281 -0.003116680 -0.006215808 19 1 -0.005372673 -0.000162516 -0.001106527 20 1 0.010599355 -0.007731888 0.011724312 21 8 -0.001631728 -0.000104610 -0.001477819 22 8 -0.001959273 0.000364203 -0.001655725 23 1 0.010775634 0.008224195 0.011646028 ------------------------------------------------------------------- Cartesian Forces: Max 0.023130574 RMS 0.008249504 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032010640 RMS 0.005396053 Search for a saddle point. Step number 8 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 0 0 0 0 0 0 0 Eigenvalues --- -0.10317 0.00044 0.00177 0.00641 0.00768 Eigenvalues --- 0.00937 0.01105 0.01150 0.01674 0.01732 Eigenvalues --- 0.01822 0.01874 0.02228 0.02375 0.02428 Eigenvalues --- 0.02558 0.02701 0.02858 0.02967 0.03228 Eigenvalues --- 0.03516 0.03717 0.03808 0.04157 0.04278 Eigenvalues --- 0.04456 0.04622 0.05690 0.06400 0.07471 Eigenvalues --- 0.08091 0.09274 0.10012 0.10637 0.11005 Eigenvalues --- 0.11384 0.12438 0.15206 0.16373 0.21348 Eigenvalues --- 0.25872 0.28617 0.29371 0.31258 0.31996 Eigenvalues --- 0.32645 0.34306 0.34497 0.35247 0.35478 Eigenvalues --- 0.35782 0.36211 0.36748 0.37055 0.37229 Eigenvalues --- 0.38166 0.39775 0.47061 0.48626 0.59359 Eigenvalues --- 0.67455 1.17740 1.186721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R5 R14 R18 R1 R13 1 0.61326 0.57774 -0.16061 -0.13485 -0.13127 R2 A7 A23 A53 D51 1 0.12663 -0.11758 -0.11092 0.10739 0.10108 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.10669 -0.13485 -0.02803 -0.10317 2 R2 0.05439 0.12663 -0.00087 0.00044 3 R3 0.00606 -0.00003 -0.00120 0.00177 4 R4 -0.04201 -0.02207 0.00406 0.00641 5 R5 -0.18836 0.61326 0.00272 0.00768 6 R6 -0.01794 0.00000 -0.00020 0.00937 7 R7 0.00075 -0.00427 -0.00127 0.01105 8 R8 0.00483 0.00159 -0.01198 0.01150 9 R9 0.00225 -0.00029 0.00864 0.01674 10 R10 -0.04929 -0.01417 -0.01227 0.01732 11 R11 0.00499 0.00137 -0.00014 0.01822 12 R12 -0.00493 0.00655 0.01324 0.01874 13 R13 -0.11020 -0.13127 -0.01145 0.02228 14 R14 -0.12614 0.57774 -0.00402 0.02375 15 R15 -0.01882 0.00150 -0.00552 0.02428 16 R16 0.00608 0.00000 -0.01187 0.02558 17 R17 -0.02243 0.00933 0.03094 0.02701 18 R18 -0.15186 -0.16061 -0.01676 0.02858 19 R19 -0.02613 -0.00388 -0.00236 0.02967 20 R20 0.00920 0.00502 -0.02534 0.03228 21 R21 0.00114 -0.00443 0.00415 0.03516 22 R22 0.01031 0.00620 -0.00139 0.03717 23 R23 -0.01265 0.00294 -0.00949 0.03808 24 R24 0.05414 0.01797 -0.01242 0.04157 25 R25 0.00104 -0.00450 -0.00836 0.04278 26 R26 -0.02602 -0.00294 0.00583 0.04456 27 A1 0.02987 0.00240 0.00396 0.04622 28 A2 0.01102 0.02930 -0.00582 0.05690 29 A3 -0.04150 -0.03236 -0.01474 0.06400 30 A4 0.06554 0.05290 -0.00246 0.07471 31 A5 -0.23664 0.03839 -0.00069 0.08091 32 A6 0.05007 0.01186 -0.00045 0.09274 33 A7 0.06829 -0.11758 0.00167 0.10012 34 A8 0.03532 0.00162 0.00506 0.10637 35 A9 -0.01785 -0.02385 0.00052 0.11005 36 A10 0.01843 0.00897 0.00029 0.11384 37 A11 -0.00839 -0.02333 -0.00076 0.12438 38 A12 0.00817 0.01110 0.00343 0.15206 39 A13 -0.00893 -0.00820 -0.00261 0.16373 40 A14 -0.00172 0.00940 0.00679 0.21348 41 A15 -0.00898 0.00103 -0.00199 0.25872 42 A16 0.02968 0.00783 0.00880 0.28617 43 A17 -0.01487 -0.00528 0.00008 0.29371 44 A18 0.00843 -0.00877 -0.00333 0.31258 45 A19 -0.00720 -0.03334 0.00088 0.31996 46 A20 -0.01889 0.04148 0.00587 0.32645 47 A21 0.00141 -0.00269 -0.00027 0.34306 48 A22 0.06548 0.04966 -0.00049 0.34497 49 A23 0.06602 -0.11092 0.00402 0.35247 50 A24 0.03390 0.00499 -0.00274 0.35478 51 A25 -0.21763 0.03710 -0.00370 0.35782 52 A26 0.05473 0.00690 0.00108 0.36211 53 A27 -0.03838 -0.02208 -0.01010 0.36748 54 A28 0.02738 0.00594 0.01048 0.37055 55 A29 -0.04054 -0.03333 -0.00438 0.37229 56 A30 0.01253 0.02662 0.00068 0.38166 57 A31 -0.10974 -0.01046 -0.00038 0.39775 58 A32 0.07160 -0.02309 -0.00125 0.47061 59 A33 -0.14277 -0.06238 -0.01888 0.48626 60 A34 0.02966 0.02495 -0.00276 0.59359 61 A35 0.03538 0.02910 -0.00589 0.67455 62 A36 0.09907 0.02999 0.00032 1.17740 63 A37 -0.01760 -0.01979 -0.00014 1.18672 64 A38 0.01439 0.00928 0.000001000.00000 65 A39 0.00342 0.01046 0.000001000.00000 66 A40 -0.01895 -0.01444 0.000001000.00000 67 A41 -0.01889 -0.01910 0.000001000.00000 68 A42 -0.02556 0.01261 0.000001000.00000 69 A43 0.00187 0.00748 0.000001000.00000 70 A44 0.05484 -0.00789 0.000001000.00000 71 A45 0.01723 0.01163 0.000001000.00000 72 A46 -0.02444 -0.00097 0.000001000.00000 73 A47 0.00723 -0.00750 0.000001000.00000 74 A48 -0.07032 -0.02716 0.000001000.00000 75 A49 -0.10777 -0.05141 0.000001000.00000 76 A50 0.02472 0.02798 0.000001000.00000 77 A51 0.08766 0.02149 0.000001000.00000 78 A52 0.04081 0.02632 0.000001000.00000 79 A53 -0.08754 0.10739 0.000001000.00000 80 D1 -0.13681 -0.07377 0.000001000.00000 81 D2 -0.12947 0.01891 0.000001000.00000 82 D3 0.06238 0.00848 0.000001000.00000 83 D4 -0.16128 -0.10028 0.000001000.00000 84 D5 -0.15394 -0.00759 0.000001000.00000 85 D6 0.03791 -0.01803 0.000001000.00000 86 D7 0.00191 0.00543 0.000001000.00000 87 D8 -0.02222 -0.02380 0.000001000.00000 88 D9 0.02600 0.03148 0.000001000.00000 89 D10 0.00188 0.00224 0.000001000.00000 90 D11 0.12858 0.05997 0.000001000.00000 91 D12 0.12333 0.03997 0.000001000.00000 92 D13 0.11221 0.03385 0.000001000.00000 93 D14 -0.08453 0.05746 0.000001000.00000 94 D15 -0.08977 0.03747 0.000001000.00000 95 D16 -0.10089 0.03134 0.000001000.00000 96 D17 -0.06921 -0.02276 0.000001000.00000 97 D18 -0.07445 -0.04275 0.000001000.00000 98 D19 -0.08557 -0.04887 0.000001000.00000 99 D20 0.12336 -0.01665 0.000001000.00000 100 D21 0.09963 -0.02901 0.000001000.00000 101 D22 0.02095 -0.02532 0.000001000.00000 102 D23 0.07310 -0.01949 0.000001000.00000 103 D24 0.04938 -0.03185 0.000001000.00000 104 D25 -0.02931 -0.02816 0.000001000.00000 105 D26 0.02564 0.00370 0.000001000.00000 106 D27 0.00191 -0.00867 0.000001000.00000 107 D28 -0.07677 -0.00497 0.000001000.00000 108 D29 0.00505 0.00659 0.000001000.00000 109 D30 0.00513 -0.03390 0.000001000.00000 110 D31 0.00283 -0.04572 0.000001000.00000 111 D32 0.00964 0.03553 0.000001000.00000 112 D33 0.00972 -0.00496 0.000001000.00000 113 D34 0.00742 -0.01678 0.000001000.00000 114 D35 0.02692 0.03356 0.000001000.00000 115 D36 0.02699 -0.00694 0.000001000.00000 116 D37 0.02470 -0.01876 0.000001000.00000 117 D38 -0.13485 -0.07141 0.000001000.00000 118 D39 0.06235 -0.06960 0.000001000.00000 119 D40 0.07180 0.00486 0.000001000.00000 120 D41 -0.13004 -0.04732 0.000001000.00000 121 D42 0.06717 -0.04551 0.000001000.00000 122 D43 0.07662 0.02895 0.000001000.00000 123 D44 -0.11764 -0.04818 0.000001000.00000 124 D45 0.07957 -0.04636 0.000001000.00000 125 D46 0.08901 0.02810 0.000001000.00000 126 D47 0.03841 -0.03387 0.000001000.00000 127 D48 0.00838 -0.06587 0.000001000.00000 128 D49 0.02608 -0.04690 0.000001000.00000 129 D50 0.13824 0.07143 0.000001000.00000 130 D51 0.16279 0.10108 0.000001000.00000 131 D52 0.14230 -0.01729 0.000001000.00000 132 D53 0.16685 0.01236 0.000001000.00000 133 D54 -0.06836 -0.00823 0.000001000.00000 134 D55 -0.04381 0.02142 0.000001000.00000 135 D56 -0.04962 0.02126 0.000001000.00000 136 D57 -0.04667 0.00631 0.000001000.00000 137 D58 0.00044 0.01780 0.000001000.00000 138 D59 -0.11545 0.01526 0.000001000.00000 139 D60 -0.11251 0.00031 0.000001000.00000 140 D61 -0.06539 0.01179 0.000001000.00000 141 D62 -0.00162 -0.00195 0.000001000.00000 142 D63 0.00132 -0.01690 0.000001000.00000 143 D64 0.04844 -0.00541 0.000001000.00000 144 D65 -0.08592 0.00501 0.000001000.00000 145 D66 -0.07090 0.00148 0.000001000.00000 146 D67 -0.03796 -0.01374 0.000001000.00000 147 D68 -0.02295 -0.01726 0.000001000.00000 148 D69 0.15434 0.07393 0.000001000.00000 149 D70 0.16935 0.07041 0.000001000.00000 150 D71 -0.00447 0.01121 0.000001000.00000 151 D72 -0.06975 -0.00980 0.000001000.00000 152 D73 0.07785 0.06830 0.000001000.00000 153 D74 0.07433 0.02279 0.000001000.00000 154 D75 0.00905 0.00179 0.000001000.00000 155 D76 0.15665 0.07988 0.000001000.00000 156 D77 -0.08441 -0.06572 0.000001000.00000 157 D78 -0.14970 -0.08672 0.000001000.00000 158 D79 -0.00210 -0.00863 0.000001000.00000 159 D80 0.05202 0.02017 0.000001000.00000 160 D81 0.03985 0.02292 0.000001000.00000 161 D82 -0.04661 -0.01954 0.000001000.00000 162 D83 0.00112 -0.02559 0.000001000.00000 163 D84 -0.03884 -0.01904 0.000001000.00000 164 D85 0.00966 0.00404 0.000001000.00000 165 D86 0.02271 0.01084 0.000001000.00000 166 D87 -0.15004 -0.06348 0.000001000.00000 167 D88 0.01589 -0.00877 0.000001000.00000 168 D89 0.02894 -0.00198 0.000001000.00000 169 D90 -0.14381 -0.07629 0.000001000.00000 170 D91 0.00037 0.00364 0.000001000.00000 171 D92 0.01342 0.01044 0.000001000.00000 172 D93 -0.15933 -0.06388 0.000001000.00000 173 D94 -0.01093 -0.00362 0.000001000.00000 174 D95 -0.02204 -0.02510 0.000001000.00000 175 D96 -0.00686 -0.01205 0.000001000.00000 RFO step: Lambda0=7.123029852D-03 Lambda=-4.72301696D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.06006387 RMS(Int)= 0.00310522 Iteration 2 RMS(Cart)= 0.00327818 RMS(Int)= 0.00148413 Iteration 3 RMS(Cart)= 0.00000678 RMS(Int)= 0.00148412 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00148412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68461 -0.01269 0.00000 -0.05611 -0.05504 2.62957 R2 2.60089 0.00671 0.00000 0.04152 0.04315 2.64404 R3 2.07532 0.00010 0.00000 0.00149 0.00149 2.07681 R4 2.85026 -0.00256 0.00000 -0.01598 -0.01673 2.83353 R5 4.25852 -0.03201 0.00000 0.01842 0.01811 4.27663 R6 2.08816 -0.00212 0.00000 -0.00395 -0.00395 2.08421 R7 2.88826 0.00209 0.00000 -0.00138 -0.00251 2.88574 R8 2.12191 0.00028 0.00000 0.00237 0.00237 2.12428 R9 2.11745 0.00023 0.00000 0.00167 0.00167 2.11912 R10 2.84862 -0.00280 0.00000 -0.01431 -0.01544 2.83318 R11 2.12213 0.00026 0.00000 0.00180 0.00180 2.12393 R12 2.11053 -0.00163 0.00000 0.00409 0.00469 2.11523 R13 2.68113 -0.01235 0.00000 -0.05546 -0.05503 2.62610 R14 4.36064 -0.02896 0.00000 0.01235 0.01057 4.37122 R15 2.08700 -0.00235 0.00000 -0.00403 -0.00403 2.08297 R16 2.07539 0.00011 0.00000 0.00148 0.00148 2.07686 R17 2.82559 -0.00353 0.00000 -0.00328 -0.00318 2.82241 R18 2.72891 -0.00789 0.00000 -0.06421 -0.06493 2.66399 R19 2.08302 -0.00324 0.00000 -0.00959 -0.00959 2.07343 R20 2.65322 -0.00086 0.00000 0.00401 0.00428 2.65750 R21 2.30652 0.00032 0.00000 -0.00103 -0.00103 2.30548 R22 2.65411 -0.00067 0.00000 0.00511 0.00521 2.65932 R23 2.82962 -0.00184 0.00000 -0.00383 -0.00386 2.82575 R24 4.35416 -0.00181 0.00000 0.02073 0.02276 4.37692 R25 2.30638 0.00054 0.00000 -0.00106 -0.00106 2.30532 R26 2.08321 -0.00301 0.00000 -0.00939 -0.00939 2.07382 A1 2.03949 0.00179 0.00000 0.01357 0.01125 2.05074 A2 2.10263 -0.00083 0.00000 0.01123 0.01229 2.11492 A3 2.14071 -0.00096 0.00000 -0.02531 -0.02427 2.11644 A4 1.97854 0.00292 0.00000 0.05362 0.05243 2.03097 A5 2.04957 -0.01590 0.00000 -0.12684 -0.12715 1.92242 A6 2.05501 0.00275 0.00000 0.02711 0.02122 2.07623 A7 1.58407 0.00694 0.00000 0.01827 0.01994 1.60401 A8 1.99327 0.00170 0.00000 0.01473 0.01259 2.00586 A9 1.73848 0.00034 0.00000 -0.01317 -0.01381 1.72467 A10 1.94990 0.00054 0.00000 0.01378 0.01158 1.96149 A11 1.88388 -0.00035 0.00000 -0.01055 -0.00946 1.87442 A12 1.92538 0.00069 0.00000 0.00524 0.00542 1.93080 A13 1.91765 0.00040 0.00000 -0.00541 -0.00521 1.91244 A14 1.91752 -0.00078 0.00000 -0.00005 0.00096 1.91848 A15 1.86740 -0.00053 0.00000 -0.00403 -0.00436 1.86304 A16 1.95828 0.00100 0.00000 0.01308 0.01179 1.97007 A17 1.91256 -0.00007 0.00000 -0.00628 -0.00646 1.90610 A18 1.92670 0.00069 0.00000 0.00205 0.00265 1.92934 A19 1.88689 0.00056 0.00000 -0.00911 -0.00855 1.87834 A20 1.90102 -0.00222 0.00000 0.00138 0.00126 1.90228 A21 1.87616 -0.00002 0.00000 -0.00192 -0.00151 1.87464 A22 1.97863 0.00239 0.00000 0.05290 0.05190 2.03053 A23 1.54110 0.00721 0.00000 0.02122 0.02296 1.56406 A24 1.99385 0.00149 0.00000 0.01288 0.01101 2.00486 A25 2.01611 -0.01445 0.00000 -0.11326 -0.11407 1.90203 A26 2.06196 0.00311 0.00000 0.02788 0.02181 2.08377 A27 1.79841 -0.00082 0.00000 -0.02619 -0.02698 1.77143 A28 2.03732 0.00185 0.00000 0.01444 0.01150 2.04882 A29 2.14127 -0.00107 0.00000 -0.02568 -0.02431 2.11696 A30 2.10421 -0.00077 0.00000 0.01075 0.01215 2.11635 A31 1.92802 -0.00676 0.00000 -0.05446 -0.05421 1.87381 A32 1.81197 0.00549 0.00000 0.02316 0.02183 1.83380 A33 1.79560 -0.00676 0.00000 -0.09007 -0.08891 1.70669 A34 1.85238 0.00106 0.00000 0.01275 0.01282 1.86520 A35 2.02014 0.00190 0.00000 0.03293 0.02631 2.04645 A36 2.04315 0.00438 0.00000 0.06319 0.06183 2.10498 A37 1.91694 0.00010 0.00000 -0.01029 -0.01048 1.90646 A38 2.34118 0.00057 0.00000 0.00760 0.00769 2.34887 A39 2.02494 -0.00065 0.00000 0.00277 0.00285 2.02778 A40 1.88811 -0.00156 0.00000 -0.00503 -0.00540 1.88271 A41 1.91541 -0.00068 0.00000 -0.00940 -0.00958 1.90584 A42 1.70998 -0.00162 0.00000 -0.00952 -0.00938 1.70060 A43 2.02388 -0.00026 0.00000 0.00159 0.00174 2.02562 A44 1.42853 0.00427 0.00000 0.03693 0.03749 1.46602 A45 2.34356 0.00096 0.00000 0.00801 0.00800 2.35157 A46 1.57994 -0.00208 0.00000 -0.02076 -0.02137 1.55856 A47 1.86689 0.00128 0.00000 0.00440 0.00322 1.87011 A48 1.93710 -0.00393 0.00000 -0.04358 -0.04373 1.89337 A49 1.75533 -0.00488 0.00000 -0.07701 -0.07517 1.68016 A50 1.85169 0.00104 0.00000 0.01145 0.01161 1.86330 A51 2.03290 0.00400 0.00000 0.05885 0.05672 2.08962 A52 2.01413 0.00173 0.00000 0.03415 0.02934 2.04347 A53 2.10424 -0.00895 0.00000 -0.03484 -0.03563 2.06861 D1 0.83063 -0.00596 0.00000 -0.09215 -0.09381 0.73682 D2 -0.98304 -0.00749 0.00000 -0.07690 -0.07411 -1.05715 D3 -3.06074 0.00374 0.00000 0.03087 0.03260 -3.02814 D4 -2.33899 -0.00586 0.00000 -0.11267 -0.11516 -2.45415 D5 2.13052 -0.00739 0.00000 -0.09742 -0.09546 2.03506 D6 0.05282 0.00384 0.00000 0.01035 0.01124 0.06407 D7 0.00349 -0.00009 0.00000 -0.00055 -0.00051 0.00298 D8 3.11542 0.00025 0.00000 -0.01920 -0.01962 3.09580 D9 -3.10941 -0.00020 0.00000 0.01980 0.02022 -3.08918 D10 0.00251 0.00014 0.00000 0.00115 0.00112 0.00363 D11 -0.79466 0.00664 0.00000 0.08680 0.08806 -0.70659 D12 1.31550 0.00723 0.00000 0.08164 0.08243 1.39794 D13 -2.93298 0.00677 0.00000 0.07360 0.07472 -2.85827 D14 1.30855 -0.00689 0.00000 -0.03178 -0.03164 1.27691 D15 -2.86448 -0.00629 0.00000 -0.03694 -0.03727 -2.90174 D16 -0.82978 -0.00675 0.00000 -0.04497 -0.04499 -0.87476 D17 3.06946 -0.00315 0.00000 -0.03639 -0.03614 3.03332 D18 -1.10357 -0.00255 0.00000 -0.04155 -0.04177 -1.14533 D19 0.93113 -0.00301 0.00000 -0.04959 -0.04948 0.88165 D20 2.86659 0.00783 0.00000 0.06470 0.06088 2.92747 D21 0.88727 0.00670 0.00000 0.06155 0.05894 0.94622 D22 -1.25026 0.00242 0.00000 0.02055 0.02040 -1.22986 D23 0.82487 0.00479 0.00000 0.02711 0.02486 0.84974 D24 -1.15444 0.00366 0.00000 0.02395 0.02292 -1.13152 D25 2.99121 -0.00062 0.00000 -0.01704 -0.01562 2.97559 D26 -1.17731 0.00169 0.00000 0.00980 0.00966 -1.16765 D27 3.12656 0.00056 0.00000 0.00665 0.00772 3.13428 D28 0.98903 -0.00372 0.00000 -0.03435 -0.03083 0.95820 D29 0.00699 -0.00084 0.00000 -0.00013 0.00028 0.00727 D30 2.10316 0.00047 0.00000 -0.00739 -0.00729 2.09587 D31 -2.11692 0.00082 0.00000 -0.01236 -0.01150 -2.12842 D32 -2.08340 -0.00101 0.00000 0.00782 0.00821 -2.07519 D33 0.01277 0.00030 0.00000 0.00057 0.00064 0.01341 D34 2.07587 0.00065 0.00000 -0.00440 -0.00358 2.07229 D35 2.14980 -0.00014 0.00000 0.01598 0.01603 2.16583 D36 -2.03721 0.00117 0.00000 0.00872 0.00846 -2.02876 D37 0.02589 0.00152 0.00000 0.00375 0.00424 0.03013 D38 0.78588 -0.00558 0.00000 -0.08759 -0.08918 0.69670 D39 -1.25908 0.00655 0.00000 0.01767 0.01719 -1.24190 D40 -3.06628 0.00405 0.00000 0.03578 0.03531 -3.03097 D41 -1.32515 -0.00650 0.00000 -0.08182 -0.08268 -1.40783 D42 2.91307 0.00563 0.00000 0.02344 0.02369 2.93676 D43 1.10588 0.00313 0.00000 0.04155 0.04181 1.14769 D44 2.92441 -0.00560 0.00000 -0.07531 -0.07691 2.84749 D45 0.87944 0.00654 0.00000 0.02995 0.02945 0.90890 D46 -0.92775 0.00404 0.00000 0.04806 0.04758 -0.88017 D47 1.28566 0.00279 0.00000 0.02205 0.02209 1.30776 D48 -0.87177 0.00258 0.00000 0.00338 0.00462 -0.86715 D49 -2.91225 0.00309 0.00000 0.01446 0.01487 -2.89738 D50 -0.83029 0.00594 0.00000 0.09324 0.09509 -0.73519 D51 2.34031 0.00562 0.00000 0.11212 0.11486 2.45516 D52 0.91172 0.00858 0.00000 0.08979 0.08693 0.99865 D53 -2.20087 0.00825 0.00000 0.10868 0.10669 -2.09418 D54 3.05158 -0.00337 0.00000 -0.02942 -0.03144 3.02014 D55 -0.06101 -0.00370 0.00000 -0.01054 -0.01168 -0.07269 D56 1.19642 -0.00291 0.00000 -0.01898 -0.01823 1.17819 D57 -0.81604 -0.00283 0.00000 -0.01250 -0.01146 -0.82751 D58 -2.95606 -0.00022 0.00000 0.01222 0.01135 -2.94470 D59 -0.81388 -0.00652 0.00000 -0.06766 -0.06451 -0.87839 D60 -2.82635 -0.00645 0.00000 -0.06118 -0.05774 -2.88409 D61 1.31683 -0.00383 0.00000 -0.03646 -0.03493 1.28190 D62 -3.08833 0.00030 0.00000 -0.00252 -0.00380 -3.09212 D63 1.18239 0.00038 0.00000 0.00396 0.00297 1.18536 D64 -0.95762 0.00299 0.00000 0.02868 0.02578 -0.93183 D65 -1.97361 -0.00560 0.00000 -0.02534 -0.02379 -1.99739 D66 1.14955 -0.00392 0.00000 -0.02001 -0.01908 1.13047 D67 -0.02018 -0.00178 0.00000 -0.01695 -0.01722 -0.03740 D68 3.10298 -0.00010 0.00000 -0.01162 -0.01252 3.09046 D69 2.27856 0.00676 0.00000 0.10859 0.10996 2.38852 D70 -0.88147 0.00844 0.00000 0.11392 0.11467 -0.76680 D71 -0.02389 -0.00093 0.00000 -0.00355 -0.00342 -0.02732 D72 2.04500 -0.00432 0.00000 -0.04600 -0.04659 1.99841 D73 -1.96967 0.00216 0.00000 0.05775 0.05874 -1.91093 D74 -2.05699 0.00376 0.00000 0.04190 0.04238 -2.01461 D75 0.01190 0.00038 0.00000 -0.00055 -0.00078 0.01112 D76 2.28041 0.00685 0.00000 0.10320 0.10455 2.38496 D77 1.94044 -0.00349 0.00000 -0.06808 -0.06882 1.87162 D78 -2.27385 -0.00687 0.00000 -0.11053 -0.11198 -2.38584 D79 -0.00533 -0.00039 0.00000 -0.00678 -0.00666 -0.01199 D80 0.02023 0.00249 0.00000 0.02823 0.02869 0.04893 D81 -3.10664 0.00113 0.00000 0.02388 0.02487 -3.08177 D82 -0.01251 -0.00225 0.00000 -0.02880 -0.02942 -0.04193 D83 1.45628 0.00168 0.00000 0.00634 0.00631 1.46259 D84 3.10563 -0.00152 0.00000 -0.02151 -0.02212 3.08351 D85 2.02171 0.00125 0.00000 0.00763 0.00691 2.02862 D86 -0.00019 0.00114 0.00000 0.01800 0.01866 0.01847 D87 -2.27948 -0.00656 0.00000 -0.09879 -0.09943 -2.37891 D88 0.35326 0.00143 0.00000 0.00397 0.00318 0.35644 D89 -1.66863 0.00132 0.00000 0.01434 0.01493 -1.65370 D90 2.33527 -0.00639 0.00000 -0.10245 -0.10316 2.23211 D91 -1.09043 0.00036 0.00000 -0.00131 -0.00211 -1.09254 D92 -3.11232 0.00025 0.00000 0.00906 0.00963 -3.10269 D93 0.89158 -0.00745 0.00000 -0.10774 -0.10845 0.78312 D94 -1.72258 -0.00050 0.00000 -0.01091 -0.01022 -1.73279 D95 0.17876 -0.00060 0.00000 -0.01582 -0.01534 0.16342 D96 2.53052 0.00023 0.00000 -0.00843 -0.00816 2.52236 Item Value Threshold Converged? Maximum Force 0.032011 0.000450 NO RMS Force 0.005396 0.000300 NO Maximum Displacement 0.312486 0.001800 NO RMS Displacement 0.061224 0.001200 NO Predicted change in Energy=-2.562333D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853388 -0.710618 1.238868 2 6 0 1.244405 -1.343012 0.062653 3 6 0 2.438015 -0.766550 -0.638284 4 6 0 2.438008 0.760475 -0.626498 5 6 0 1.253947 1.337793 0.089371 6 6 0 0.860255 0.688458 1.253225 7 6 0 -0.131623 -0.752700 -1.634307 8 6 0 0.506143 -1.210247 -2.904981 9 8 0 0.852588 -0.088700 -3.679425 10 6 0 0.527725 1.063726 -2.940004 11 6 0 -0.110117 0.656768 -1.650223 12 1 0 0.506968 -1.288210 2.107305 13 1 0 1.145386 -2.438879 -0.012829 14 1 0 3.354322 -1.147257 -0.109991 15 1 0 2.494942 -1.140495 -1.693953 16 1 0 3.363259 1.126295 -0.103703 17 1 0 2.463044 1.161338 -1.671285 18 1 0 1.162176 2.434291 0.024168 19 1 0 0.522712 1.251955 2.134360 20 1 0 -1.024390 -1.294003 -1.296920 21 8 0 0.785246 -2.299039 -3.379383 22 8 0 0.826786 2.130328 -3.451011 23 1 0 -0.998101 1.218168 -1.332982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391509 0.000000 3 C 2.457208 1.499442 0.000000 4 C 2.855648 2.514811 1.527070 0.000000 5 C 2.382809 2.680955 2.521856 1.499256 0.000000 6 C 1.399166 2.385771 2.860800 2.455168 1.389671 7 C 3.037623 2.263094 2.755956 3.147758 3.043195 8 C 4.188280 3.060966 3.011131 3.578734 4.002233 9 O 4.957457 3.966102 3.495940 3.543306 4.049666 10 C 4.551628 3.914328 3.506712 3.015535 3.127240 11 C 3.338403 2.961046 3.089147 2.748037 2.313148 12 H 1.099001 2.174263 3.396959 3.924246 3.394986 13 H 2.153809 1.102917 2.204261 3.504757 3.779614 14 H 2.874847 2.126000 1.124122 2.178497 3.259877 15 H 3.388352 2.165761 1.121389 2.180914 3.295789 16 H 3.387654 3.258020 2.173641 1.123934 2.128663 17 H 3.816306 3.280760 2.187342 1.119329 2.143120 18 H 3.385453 3.778394 3.508844 2.202901 1.102261 19 H 2.182417 3.398039 3.928142 3.395917 2.173488 20 H 3.208832 2.645425 3.563742 4.081489 3.746862 21 O 4.884257 3.601725 3.548773 4.435157 5.047622 22 O 5.483306 4.958259 4.347343 3.528514 3.653065 23 H 3.709802 3.679167 4.028473 3.537718 2.666293 6 7 8 9 10 6 C 0.000000 7 C 3.376181 0.000000 8 C 4.584883 1.493555 0.000000 9 O 4.993502 2.364756 1.406291 0.000000 10 C 4.223100 2.332163 2.274345 1.407254 0.000000 11 C 3.061476 1.409722 2.332368 2.366470 1.495323 12 H 2.182082 3.833306 5.012893 5.919841 5.568426 13 H 3.385916 2.665172 3.206667 4.364974 4.606311 14 H 3.383574 3.825052 3.990997 4.485540 4.570237 15 H 3.834466 2.655708 2.329544 2.783109 3.206426 16 H 2.880622 4.252949 4.633541 4.534916 4.011081 17 H 3.368279 3.224469 3.312987 2.861606 2.316168 18 H 2.156309 3.818556 4.721541 4.491985 3.326754 19 H 1.099029 4.318524 5.608714 5.975472 5.077856 20 H 3.739689 1.097212 2.221578 3.263761 3.266141 21 O 5.512877 2.505415 1.220010 2.231627 3.401111 22 O 4.920360 3.539889 3.400059 2.230902 1.219921 23 H 3.228396 2.173914 3.260541 3.261709 2.221378 11 12 13 14 15 11 C 0.000000 12 H 4.275834 0.000000 13 H 3.720266 2.495313 0.000000 14 H 4.198709 3.611606 2.560688 0.000000 15 H 3.165185 4.292252 2.516601 1.802087 0.000000 16 H 3.830995 4.344743 4.199724 2.273579 2.901932 17 H 2.622249 4.909609 4.177111 2.926025 2.302165 18 H 2.753525 4.315758 4.873339 4.201308 4.184172 19 H 3.883013 2.540358 4.315136 4.337205 4.926408 20 H 2.183170 3.732806 2.769035 4.539102 3.544982 21 O 3.539557 5.585961 3.388649 4.314588 2.665700 22 O 2.508387 6.533266 5.727151 5.319156 4.070415 23 H 1.097419 4.514724 4.439744 5.102404 4.230241 16 17 18 19 20 16 H 0.000000 17 H 1.808018 0.000000 18 H 2.563585 2.487414 0.000000 19 H 3.618484 4.272708 2.501948 0.000000 20 H 5.151027 4.281477 4.519571 4.544129 0.000000 21 O 5.395289 4.207946 5.842144 6.563524 2.936245 22 O 4.318130 2.604555 3.504533 5.662188 4.448934 23 H 4.532221 3.478103 2.826236 3.786353 2.512567 21 22 23 21 O 0.000000 22 O 4.430141 0.000000 23 H 4.442840 2.940799 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.570617 -0.766703 -0.533597 2 6 0 -1.452057 -1.350473 0.053203 3 6 0 -0.971370 -0.731680 1.331625 4 6 0 -1.033763 0.793762 1.298821 5 6 0 -1.569072 1.327477 0.004078 6 6 0 -2.632396 0.630895 -0.557438 7 6 0 0.423206 -0.719578 -1.045412 8 6 0 1.589526 -1.121611 -0.203524 9 8 0 2.260593 0.032090 0.239531 10 6 0 1.545009 1.152218 -0.222658 11 6 0 0.388595 0.689711 -1.050175 12 1 0 -3.352495 -1.380250 -1.002670 13 1 0 -1.325268 -2.444238 -0.010265 14 1 0 -1.626948 -1.117723 2.159175 15 1 0 0.073313 -1.066439 1.564194 16 1 0 -1.710172 1.154011 2.120964 17 1 0 -0.020456 1.232364 1.482490 18 1 0 -1.526474 2.424150 -0.098264 19 1 0 -3.466162 1.157245 -1.042881 20 1 0 0.251689 -1.285720 -1.969500 21 8 0 2.048905 -2.188381 0.169835 22 8 0 1.965637 2.240822 0.132618 23 1 0 0.199523 1.226233 -1.988644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2822963 0.7784711 0.6017313 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.6558901132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_exo_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001273 -0.000368 0.002070 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.201032851377E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.68D-01 Max=5.49D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.59D-02 Max=5.72D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.41D-02 Max=2.06D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=4.19D-03 Max=6.15D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=7.65D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.27D-04 Max=1.39D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=2.29D-05 Max=2.14D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=3.55D-06 Max=4.18D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 62 RMS=6.61D-07 Max=1.24D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 14 RMS=1.58D-07 Max=3.15D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=3.68D-08 Max=4.41D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=4.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 106.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.006029123 -0.002085773 -0.006231239 2 6 0.017883718 -0.009467079 0.000547967 3 6 -0.006739205 0.005151263 -0.003665376 4 6 -0.007549094 -0.003545048 -0.003342789 5 6 0.018989765 0.005036126 0.001246075 6 6 -0.006609696 0.002221875 -0.005910508 7 6 -0.010732042 0.011787844 -0.000116753 8 6 0.008159894 -0.005050426 0.006937705 9 8 0.000342881 -0.000062407 0.000000816 10 6 0.008436655 0.004270235 0.008986307 11 6 -0.015537066 -0.009532058 -0.003788584 12 1 -0.005684603 0.000660053 -0.001874197 13 1 -0.004774229 0.001214390 -0.004615355 14 1 0.000116681 0.000022934 0.000273375 15 1 0.001850307 -0.000621292 0.000161027 16 1 0.000027376 0.000617438 -0.000065050 17 1 0.004506217 0.000066118 -0.001584837 18 1 -0.005857654 -0.001348706 -0.005116101 19 1 -0.005960914 -0.000633497 -0.001928263 20 1 0.009349498 -0.006634528 0.011130527 21 8 -0.001941382 0.000067263 -0.001184047 22 8 -0.002226644 0.000116968 -0.001171485 23 1 0.009978660 0.007748309 0.011310786 ------------------------------------------------------------------- Cartesian Forces: Max 0.018989765 RMS 0.006373698 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014359489 RMS 0.003374564 Search for a saddle point. Step number 9 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07727 0.00082 0.00334 0.00656 0.00853 Eigenvalues --- 0.01033 0.01122 0.01152 0.01613 0.01672 Eigenvalues --- 0.01753 0.01929 0.02122 0.02352 0.02435 Eigenvalues --- 0.02591 0.02716 0.02938 0.02982 0.03170 Eigenvalues --- 0.03445 0.03624 0.03762 0.03976 0.04304 Eigenvalues --- 0.04645 0.04734 0.05705 0.06350 0.07618 Eigenvalues --- 0.08229 0.08903 0.09852 0.10801 0.11160 Eigenvalues --- 0.11536 0.12406 0.15132 0.16221 0.22120 Eigenvalues --- 0.26368 0.29275 0.30034 0.31477 0.31875 Eigenvalues --- 0.33329 0.34687 0.34937 0.35462 0.36164 Eigenvalues --- 0.36270 0.36607 0.37169 0.37682 0.38388 Eigenvalues --- 0.39286 0.40163 0.49785 0.53173 0.61312 Eigenvalues --- 0.67912 1.17755 1.187301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R5 R14 R18 R2 R1 1 0.61159 0.57487 -0.13368 0.12756 -0.11599 A7 R13 A23 A53 D4 1 -0.11571 -0.11172 -0.10852 0.10812 -0.10130 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.07591 -0.11599 -0.00984 -0.07727 2 R2 0.05451 0.12756 -0.00050 0.00082 3 R3 0.00379 -0.00129 -0.00152 0.00334 4 R4 -0.03294 -0.01748 0.00421 0.00656 5 R5 -0.30471 0.61159 0.00096 0.00853 6 R6 -0.01147 -0.00041 0.00107 0.01033 7 R7 -0.00451 -0.00187 0.00053 0.01122 8 R8 0.00355 0.00166 0.00574 0.01152 9 R9 0.00233 -0.00065 0.00072 0.01613 10 R10 -0.04137 -0.01095 -0.01027 0.01672 11 R11 0.00341 0.00150 0.00515 0.01753 12 R12 -0.00107 0.00559 0.00992 0.01929 13 R13 -0.07985 -0.11172 -0.00733 0.02122 14 R14 -0.27814 0.57487 -0.00522 0.02352 15 R15 -0.01199 0.00078 -0.00041 0.02435 16 R16 0.00379 -0.00125 -0.01188 0.02591 17 R17 -0.01425 0.01200 0.00735 0.02716 18 R18 -0.11451 -0.13368 -0.02322 0.02938 19 R19 -0.01834 -0.00354 0.00107 0.02982 20 R20 0.00811 0.00464 -0.02090 0.03170 21 R21 0.00026 -0.00517 -0.00041 0.03445 22 R22 0.00934 0.00469 -0.00047 0.03624 23 R23 -0.00495 0.00764 -0.00792 0.03762 24 R24 0.11750 0.02339 -0.01213 0.03976 25 R25 0.00019 -0.00527 0.00336 0.04304 26 R26 -0.01821 -0.00205 -0.00075 0.04645 27 A1 0.01591 0.00407 0.00322 0.04734 28 A2 0.01326 0.02766 -0.00360 0.05705 29 A3 -0.03017 -0.03245 -0.00632 0.06350 30 A4 0.05518 0.04274 -0.00081 0.07618 31 A5 -0.25052 0.03922 -0.00050 0.08229 32 A6 0.01785 0.01402 0.00025 0.08903 33 A7 0.10261 -0.11571 0.00067 0.09852 34 A8 0.02592 -0.00146 0.00280 0.10801 35 A9 0.00284 -0.02403 0.00023 0.11160 36 A10 0.01061 0.01248 0.00025 0.11536 37 A11 -0.00456 -0.02257 -0.00021 0.12406 38 A12 0.00531 0.00917 0.00118 0.15132 39 A13 -0.00846 -0.01051 -0.00090 0.16221 40 A14 0.00325 0.00851 0.00162 0.22120 41 A15 -0.00750 0.00137 -0.00014 0.26368 42 A16 0.02090 0.01091 0.00170 0.29275 43 A17 -0.01393 -0.00805 0.00066 0.30034 44 A18 0.01182 -0.00768 0.00088 0.31477 45 A19 -0.00461 -0.03166 0.00000 0.31875 46 A20 -0.01770 0.03647 0.00132 0.33329 47 A21 0.00229 -0.00125 0.00042 0.34687 48 A22 0.05607 0.03933 -0.00010 0.34937 49 A23 0.10662 -0.10852 -0.00089 0.35462 50 A24 0.02420 0.00156 -0.00037 0.36164 51 A25 -0.22816 0.03883 0.00017 0.36270 52 A26 0.01959 0.00920 -0.00005 0.36607 53 A27 -0.02414 -0.02279 0.00102 0.37169 54 A28 0.01263 0.00699 -0.00061 0.37682 55 A29 -0.02864 -0.03313 0.00131 0.38388 56 A30 0.01507 0.02527 0.00414 0.39286 57 A31 -0.09468 -0.00808 0.00060 0.40163 58 A32 0.07007 -0.02432 0.00526 0.49785 59 A33 -0.12434 -0.07080 -0.00052 0.53173 60 A34 0.02440 0.02034 0.00093 0.61312 61 A35 0.00530 0.02553 0.00017 0.67912 62 A36 0.08477 0.03355 0.00011 1.17755 63 A37 -0.01583 -0.01776 -0.00004 1.18730 64 A38 0.01231 0.00800 0.000001000.00000 65 A39 0.00370 0.00973 0.000001000.00000 66 A40 -0.01302 -0.00991 0.000001000.00000 67 A41 -0.01591 -0.01806 0.000001000.00000 68 A42 -0.02538 0.01297 0.000001000.00000 69 A43 0.00189 0.00834 0.000001000.00000 70 A44 0.05475 -0.00742 0.000001000.00000 71 A45 0.01430 0.00974 0.000001000.00000 72 A46 -0.01903 -0.00108 0.000001000.00000 73 A47 0.00831 -0.01071 0.000001000.00000 74 A48 -0.06108 -0.02431 0.000001000.00000 75 A49 -0.08641 -0.05772 0.000001000.00000 76 A50 0.01766 0.02405 0.000001000.00000 77 A51 0.07310 0.02526 0.000001000.00000 78 A52 0.01852 0.02308 0.000001000.00000 79 A53 -0.13214 0.10812 0.000001000.00000 80 D1 -0.11828 -0.08385 0.000001000.00000 81 D2 -0.12208 0.01304 0.000001000.00000 82 D3 0.05234 0.00591 0.000001000.00000 83 D4 -0.14199 -0.10130 0.000001000.00000 84 D5 -0.14578 -0.00441 0.000001000.00000 85 D6 0.02863 -0.01154 0.000001000.00000 86 D7 0.00007 0.00640 0.000001000.00000 87 D8 -0.02120 -0.01287 0.000001000.00000 88 D9 0.02249 0.02206 0.000001000.00000 89 D10 0.00122 0.00280 0.000001000.00000 90 D11 0.11023 0.06933 0.000001000.00000 91 D12 0.10316 0.04890 0.000001000.00000 92 D13 0.09443 0.04250 0.000001000.00000 93 D14 -0.10550 0.06075 0.000001000.00000 94 D15 -0.11257 0.04032 0.000001000.00000 95 D16 -0.12130 0.03392 0.000001000.00000 96 D17 -0.05005 -0.02152 0.000001000.00000 97 D18 -0.05712 -0.04195 0.000001000.00000 98 D19 -0.06585 -0.04836 0.000001000.00000 99 D20 0.11808 -0.01849 0.000001000.00000 100 D21 0.09903 -0.02691 0.000001000.00000 101 D22 0.03407 -0.02516 0.000001000.00000 102 D23 0.07341 -0.02396 0.000001000.00000 103 D24 0.05436 -0.03238 0.000001000.00000 104 D25 -0.01060 -0.03063 0.000001000.00000 105 D26 0.02743 0.00194 0.000001000.00000 106 D27 0.00838 -0.00648 0.000001000.00000 107 D28 -0.05658 -0.00474 0.000001000.00000 108 D29 0.00334 0.00653 0.000001000.00000 109 D30 0.00139 -0.03189 0.000001000.00000 110 D31 0.00272 -0.04289 0.000001000.00000 111 D32 0.00797 0.03397 0.000001000.00000 112 D33 0.00603 -0.00445 0.000001000.00000 113 D34 0.00735 -0.01545 0.000001000.00000 114 D35 0.02014 0.03352 0.000001000.00000 115 D36 0.01820 -0.00491 0.000001000.00000 116 D37 0.01952 -0.01590 0.000001000.00000 117 D38 -0.11409 -0.07975 0.000001000.00000 118 D39 0.07733 -0.07357 0.000001000.00000 119 D40 0.05126 0.00286 0.000001000.00000 120 D41 -0.10649 -0.05498 0.000001000.00000 121 D42 0.08494 -0.04880 0.000001000.00000 122 D43 0.05886 0.02763 0.000001000.00000 123 D44 -0.09744 -0.05549 0.000001000.00000 124 D45 0.09399 -0.04932 0.000001000.00000 125 D46 0.06791 0.02712 0.000001000.00000 126 D47 0.06836 -0.03197 0.000001000.00000 127 D48 0.04619 -0.06583 0.000001000.00000 128 D49 0.05960 -0.04681 0.000001000.00000 129 D50 0.12057 0.07955 0.000001000.00000 130 D51 0.14313 0.10054 0.000001000.00000 131 D52 0.14479 -0.01163 0.000001000.00000 132 D53 0.16734 0.00936 0.000001000.00000 133 D54 -0.05502 -0.00497 0.000001000.00000 134 D55 -0.03246 0.01602 0.000001000.00000 135 D56 -0.05833 0.02024 0.000001000.00000 136 D57 -0.05290 0.00975 0.000001000.00000 137 D58 -0.01353 0.01874 0.000001000.00000 138 D59 -0.11981 0.01316 0.000001000.00000 139 D60 -0.11438 0.00266 0.000001000.00000 140 D61 -0.07502 0.01165 0.000001000.00000 141 D62 -0.01203 -0.00425 0.000001000.00000 142 D63 -0.00660 -0.01475 0.000001000.00000 143 D64 0.03277 -0.00576 0.000001000.00000 144 D65 -0.08278 0.00518 0.000001000.00000 145 D66 -0.06592 0.00278 0.000001000.00000 146 D67 -0.03460 -0.01689 0.000001000.00000 147 D68 -0.01774 -0.01929 0.000001000.00000 148 D69 0.12935 0.08483 0.000001000.00000 149 D70 0.14622 0.08243 0.000001000.00000 150 D71 -0.00285 0.01186 0.000001000.00000 151 D72 -0.06061 -0.00959 0.000001000.00000 152 D73 0.06291 0.07916 0.000001000.00000 153 D74 0.06205 0.02322 0.000001000.00000 154 D75 0.00429 0.00178 0.000001000.00000 155 D76 0.12781 0.09053 0.000001000.00000 156 D77 -0.06805 -0.07843 0.000001000.00000 157 D78 -0.12581 -0.09987 0.000001000.00000 158 D79 -0.00229 -0.01112 0.000001000.00000 159 D80 0.05094 0.02486 0.000001000.00000 160 D81 0.03744 0.02673 0.000001000.00000 161 D82 -0.04860 -0.02416 0.000001000.00000 162 D83 -0.00068 -0.02958 0.000001000.00000 163 D84 -0.03437 -0.02306 0.000001000.00000 164 D85 0.01624 0.00191 0.000001000.00000 165 D86 0.02747 0.01398 0.000001000.00000 166 D87 -0.12008 -0.07310 0.000001000.00000 167 D88 0.02349 -0.01061 0.000001000.00000 168 D89 0.03472 0.00146 0.000001000.00000 169 D90 -0.11284 -0.08562 0.000001000.00000 170 D91 -0.00148 0.00064 0.000001000.00000 171 D92 0.00975 0.01271 0.000001000.00000 172 D93 -0.13781 -0.07437 0.000001000.00000 173 D94 -0.02312 -0.00237 0.000001000.00000 174 D95 -0.03190 -0.02225 0.000001000.00000 175 D96 -0.02109 -0.01130 0.000001000.00000 RFO step: Lambda0=1.233367713D-03 Lambda=-3.10235917D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.07104456 RMS(Int)= 0.00323062 Iteration 2 RMS(Cart)= 0.00361116 RMS(Int)= 0.00144887 Iteration 3 RMS(Cart)= 0.00000845 RMS(Int)= 0.00144885 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00144885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62957 -0.00260 0.00000 -0.01963 -0.01880 2.61078 R2 2.64404 0.00345 0.00000 0.01740 0.01849 2.66253 R3 2.07681 -0.00004 0.00000 0.00054 0.00054 2.07735 R4 2.83353 -0.00032 0.00000 -0.01108 -0.01177 2.82176 R5 4.27663 -0.01436 0.00000 -0.02454 -0.02458 4.25205 R6 2.08421 -0.00046 0.00000 -0.00159 -0.00159 2.08262 R7 2.88574 0.00150 0.00000 -0.00275 -0.00389 2.88185 R8 2.12428 0.00022 0.00000 0.00216 0.00216 2.12645 R9 2.11912 0.00015 0.00000 0.00214 0.00214 2.12126 R10 2.83318 -0.00044 0.00000 -0.01046 -0.01127 2.82191 R11 2.12393 0.00019 0.00000 0.00159 0.00159 2.12551 R12 2.11523 -0.00032 0.00000 0.00414 0.00470 2.11993 R13 2.62610 -0.00217 0.00000 -0.01868 -0.01850 2.60760 R14 4.37122 -0.01390 0.00000 -0.04598 -0.04742 4.32380 R15 2.08297 -0.00055 0.00000 -0.00154 -0.00154 2.08143 R16 2.07686 -0.00004 0.00000 0.00048 0.00048 2.07735 R17 2.82241 -0.00075 0.00000 -0.00233 -0.00217 2.82024 R18 2.66399 -0.00028 0.00000 -0.02289 -0.02288 2.64111 R19 2.07343 -0.00091 0.00000 -0.00607 -0.00607 2.06736 R20 2.65750 0.00026 0.00000 0.00281 0.00295 2.66045 R21 2.30548 -0.00004 0.00000 -0.00052 -0.00052 2.30497 R22 2.65932 0.00032 0.00000 0.00309 0.00304 2.66236 R23 2.82575 -0.00026 0.00000 -0.00273 -0.00291 2.82284 R24 4.37692 0.00077 0.00000 0.04736 0.04894 4.42586 R25 2.30532 0.00005 0.00000 -0.00047 -0.00047 2.30484 R26 2.07382 -0.00084 0.00000 -0.00631 -0.00631 2.06751 A1 2.05074 0.00093 0.00000 0.01123 0.00883 2.05957 A2 2.11492 -0.00006 0.00000 0.00328 0.00435 2.11928 A3 2.11644 -0.00089 0.00000 -0.01558 -0.01457 2.10187 A4 2.03097 0.00244 0.00000 0.04191 0.04143 2.07241 A5 1.92242 -0.01114 0.00000 -0.14222 -0.14283 1.77959 A6 2.07623 0.00142 0.00000 0.01994 0.01413 2.09035 A7 1.60401 0.00421 0.00000 0.04140 0.04261 1.64662 A8 2.00586 0.00100 0.00000 0.01094 0.00919 2.01505 A9 1.72467 -0.00036 0.00000 -0.01106 -0.01150 1.71317 A10 1.96149 0.00082 0.00000 0.01376 0.01159 1.97307 A11 1.87442 -0.00033 0.00000 -0.00579 -0.00486 1.86956 A12 1.93080 0.00026 0.00000 -0.00032 0.00004 1.93084 A13 1.91244 -0.00009 0.00000 -0.00509 -0.00465 1.90779 A14 1.91848 -0.00038 0.00000 -0.00038 0.00044 1.91892 A15 1.86304 -0.00034 0.00000 -0.00327 -0.00362 1.85943 A16 1.97007 0.00082 0.00000 0.01097 0.00952 1.97959 A17 1.90610 -0.00032 0.00000 -0.00463 -0.00446 1.90165 A18 1.92934 0.00038 0.00000 0.00158 0.00173 1.93107 A19 1.87834 0.00016 0.00000 -0.00283 -0.00241 1.87593 A20 1.90228 -0.00110 0.00000 -0.00274 -0.00222 1.90005 A21 1.87464 0.00002 0.00000 -0.00314 -0.00290 1.87174 A22 2.03053 0.00229 0.00000 0.04256 0.04230 2.07283 A23 1.56406 0.00444 0.00000 0.04590 0.04748 1.61154 A24 2.00486 0.00083 0.00000 0.00962 0.00837 2.01323 A25 1.90203 -0.01021 0.00000 -0.12768 -0.12903 1.77300 A26 2.08377 0.00163 0.00000 0.01978 0.01328 2.09705 A27 1.77143 -0.00137 0.00000 -0.02834 -0.02907 1.74236 A28 2.04882 0.00089 0.00000 0.01188 0.00884 2.05766 A29 2.11696 -0.00094 0.00000 -0.01593 -0.01457 2.10238 A30 2.11635 0.00004 0.00000 0.00308 0.00449 2.12085 A31 1.87381 -0.00427 0.00000 -0.05557 -0.05509 1.81872 A32 1.83380 0.00270 0.00000 0.01973 0.01833 1.85213 A33 1.70669 -0.00549 0.00000 -0.08500 -0.08357 1.62312 A34 1.86520 0.00025 0.00000 0.00553 0.00537 1.87058 A35 2.04645 0.00120 0.00000 0.02805 0.02187 2.06832 A36 2.10498 0.00399 0.00000 0.05910 0.05743 2.16242 A37 1.90646 -0.00024 0.00000 -0.00532 -0.00526 1.90120 A38 2.34887 0.00044 0.00000 0.00406 0.00403 2.35290 A39 2.02778 -0.00020 0.00000 0.00128 0.00124 2.02903 A40 1.88271 0.00012 0.00000 -0.00125 -0.00159 1.88112 A41 1.90584 -0.00044 0.00000 -0.00458 -0.00446 1.90138 A42 1.70060 -0.00111 0.00000 -0.01718 -0.01704 1.68356 A43 2.02562 -0.00004 0.00000 0.00084 0.00084 2.02647 A44 1.46602 0.00310 0.00000 0.04446 0.04462 1.51064 A45 2.35157 0.00049 0.00000 0.00387 0.00371 2.35528 A46 1.55856 -0.00157 0.00000 -0.02327 -0.02356 1.53501 A47 1.87011 0.00057 0.00000 0.00351 0.00241 1.87252 A48 1.89337 -0.00296 0.00000 -0.04692 -0.04730 1.84606 A49 1.68016 -0.00437 0.00000 -0.07670 -0.07461 1.60555 A50 1.86330 0.00021 0.00000 0.00454 0.00455 1.86784 A51 2.08962 0.00366 0.00000 0.05965 0.05725 2.14687 A52 2.04347 0.00148 0.00000 0.03091 0.02566 2.06913 A53 2.06861 -0.00528 0.00000 -0.05229 -0.05274 2.01588 D1 0.73682 -0.00572 0.00000 -0.09158 -0.09259 0.64423 D2 -1.05715 -0.00545 0.00000 -0.07838 -0.07539 -1.13253 D3 -3.02814 0.00255 0.00000 0.03099 0.03238 -2.99576 D4 -2.45415 -0.00624 0.00000 -0.11645 -0.11837 -2.57252 D5 2.03506 -0.00597 0.00000 -0.10324 -0.10116 1.93390 D6 0.06407 0.00203 0.00000 0.00612 0.00661 0.07067 D7 0.00298 -0.00009 0.00000 -0.00171 -0.00160 0.00138 D8 3.09580 -0.00044 0.00000 -0.02394 -0.02459 3.07121 D9 -3.08918 0.00040 0.00000 0.02261 0.02334 -3.06584 D10 0.00363 0.00005 0.00000 0.00038 0.00036 0.00399 D11 -0.70659 0.00561 0.00000 0.08668 0.08739 -0.61921 D12 1.39794 0.00577 0.00000 0.08488 0.08539 1.48333 D13 -2.85827 0.00532 0.00000 0.07749 0.07833 -2.77994 D14 1.27691 -0.00419 0.00000 -0.04247 -0.04283 1.23408 D15 -2.90174 -0.00402 0.00000 -0.04427 -0.04483 -2.94657 D16 -0.87476 -0.00447 0.00000 -0.05166 -0.05189 -0.92665 D17 3.03332 -0.00246 0.00000 -0.03358 -0.03345 2.99987 D18 -1.14533 -0.00229 0.00000 -0.03538 -0.03545 -1.18078 D19 0.88165 -0.00274 0.00000 -0.04277 -0.04251 0.83914 D20 2.92747 0.00429 0.00000 0.05364 0.04978 2.97725 D21 0.94622 0.00461 0.00000 0.06222 0.05934 1.00556 D22 -1.22986 0.00161 0.00000 0.02648 0.02554 -1.20432 D23 0.84974 0.00247 0.00000 0.02411 0.02267 0.87240 D24 -1.13152 0.00279 0.00000 0.03269 0.03223 -1.09929 D25 2.97559 -0.00021 0.00000 -0.00305 -0.00158 2.97402 D26 -1.16765 0.00070 0.00000 0.00642 0.00662 -1.16104 D27 3.13428 0.00102 0.00000 0.01501 0.01618 -3.13273 D28 0.95820 -0.00198 0.00000 -0.02073 -0.01762 0.94058 D29 0.00727 -0.00028 0.00000 -0.00039 0.00000 0.00728 D30 2.09587 0.00023 0.00000 -0.00009 0.00000 2.09587 D31 -2.12842 0.00028 0.00000 -0.00581 -0.00523 -2.13365 D32 -2.07519 -0.00033 0.00000 0.00151 0.00187 -2.07332 D33 0.01341 0.00018 0.00000 0.00181 0.00186 0.01527 D34 2.07229 0.00024 0.00000 -0.00391 -0.00336 2.06893 D35 2.16583 0.00036 0.00000 0.00869 0.00871 2.17454 D36 -2.02876 0.00087 0.00000 0.00899 0.00871 -2.02005 D37 0.03013 0.00092 0.00000 0.00327 0.00348 0.03361 D38 0.69670 -0.00530 0.00000 -0.08698 -0.08801 0.60869 D39 -1.24190 0.00347 0.00000 0.02537 0.02539 -1.21650 D40 -3.03097 0.00281 0.00000 0.03408 0.03375 -2.99722 D41 -1.40783 -0.00552 0.00000 -0.08606 -0.08669 -1.49451 D42 2.93676 0.00326 0.00000 0.02628 0.02672 2.96348 D43 1.14769 0.00259 0.00000 0.03499 0.03507 1.18276 D44 2.84749 -0.00505 0.00000 -0.07940 -0.08082 2.76667 D45 0.90890 0.00372 0.00000 0.03294 0.03259 0.94148 D46 -0.88017 0.00306 0.00000 0.04165 0.04094 -0.83924 D47 1.30776 0.00232 0.00000 0.03491 0.03456 1.34231 D48 -0.86715 0.00178 0.00000 0.02187 0.02287 -0.84428 D49 -2.89738 0.00215 0.00000 0.02832 0.02841 -2.86897 D50 -0.73519 0.00574 0.00000 0.09302 0.09422 -0.64097 D51 2.45516 0.00612 0.00000 0.11580 0.11802 2.57318 D52 0.99865 0.00634 0.00000 0.09491 0.09182 1.09048 D53 -2.09418 0.00672 0.00000 0.11770 0.11563 -1.97855 D54 3.02014 -0.00249 0.00000 -0.03074 -0.03248 2.98767 D55 -0.07269 -0.00212 0.00000 -0.00795 -0.00867 -0.08136 D56 1.17819 -0.00222 0.00000 -0.02507 -0.02481 1.15339 D57 -0.82751 -0.00129 0.00000 -0.00891 -0.00846 -0.83597 D58 -2.94470 0.00006 0.00000 0.00761 0.00649 -2.93821 D59 -0.87839 -0.00461 0.00000 -0.06616 -0.06259 -0.94098 D60 -2.88409 -0.00368 0.00000 -0.04999 -0.04625 -2.93034 D61 1.28190 -0.00234 0.00000 -0.03347 -0.03129 1.25060 D62 -3.09212 -0.00050 0.00000 -0.00755 -0.00911 -3.10123 D63 1.18536 0.00043 0.00000 0.00861 0.00723 1.19260 D64 -0.93183 0.00177 0.00000 0.02513 0.02218 -0.90965 D65 -1.99739 -0.00242 0.00000 -0.00998 -0.00869 -2.00609 D66 1.13047 -0.00178 0.00000 -0.00766 -0.00689 1.12358 D67 -0.03740 -0.00117 0.00000 -0.01022 -0.01025 -0.04765 D68 3.09046 -0.00053 0.00000 -0.00790 -0.00844 3.08202 D69 2.38852 0.00652 0.00000 0.11676 0.11758 2.50610 D70 -0.76680 0.00716 0.00000 0.11908 0.11938 -0.64742 D71 -0.02732 -0.00050 0.00000 -0.00469 -0.00437 -0.03168 D72 1.99841 -0.00353 0.00000 -0.05489 -0.05544 1.94297 D73 -1.91093 0.00274 0.00000 0.05906 0.06035 -1.85058 D74 -2.01461 0.00301 0.00000 0.04682 0.04741 -1.96720 D75 0.01112 -0.00002 0.00000 -0.00339 -0.00366 0.00745 D76 2.38496 0.00625 0.00000 0.11056 0.11212 2.49709 D77 1.87162 -0.00354 0.00000 -0.06888 -0.06973 1.80190 D78 -2.38584 -0.00657 0.00000 -0.11909 -0.12080 -2.50663 D79 -0.01199 -0.00030 0.00000 -0.00513 -0.00501 -0.01700 D80 0.04893 0.00194 0.00000 0.02015 0.02041 0.06934 D81 -3.08177 0.00142 0.00000 0.01827 0.01895 -3.06282 D82 -0.04193 -0.00195 0.00000 -0.02238 -0.02280 -0.06473 D83 1.46259 0.00093 0.00000 0.01860 0.01837 1.48096 D84 3.08351 -0.00139 0.00000 -0.01595 -0.01636 3.06714 D85 2.02862 0.00054 0.00000 -0.00053 -0.00104 2.02757 D86 0.01847 0.00121 0.00000 0.01605 0.01652 0.03499 D87 -2.37891 -0.00599 0.00000 -0.10947 -0.10986 -2.48877 D88 0.35644 0.00063 0.00000 0.00229 0.00166 0.35811 D89 -1.65370 0.00130 0.00000 0.01887 0.01922 -1.63448 D90 2.23211 -0.00590 0.00000 -0.10664 -0.10715 2.12495 D91 -1.09254 -0.00015 0.00000 -0.00860 -0.00914 -1.10169 D92 -3.10269 0.00052 0.00000 0.00798 0.00841 -3.09427 D93 0.78312 -0.00668 0.00000 -0.11753 -0.11796 0.66516 D94 -1.73279 -0.00038 0.00000 -0.01715 -0.01631 -1.74911 D95 0.16342 -0.00043 0.00000 -0.01609 -0.01553 0.14789 D96 2.52236 -0.00006 0.00000 -0.01389 -0.01368 2.50868 Item Value Threshold Converged? Maximum Force 0.014359 0.000450 NO RMS Force 0.003375 0.000300 NO Maximum Displacement 0.343904 0.001800 NO RMS Displacement 0.072339 0.001200 NO Predicted change in Energy=-1.982815D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794633 -0.720340 1.145796 2 6 0 1.304520 -1.359846 0.032349 3 6 0 2.490475 -0.768022 -0.655356 4 6 0 2.486678 0.756954 -0.645950 5 6 0 1.306092 1.343288 0.055726 6 6 0 0.796302 0.688554 1.158231 7 6 0 -0.148857 -0.738217 -1.568950 8 6 0 0.481954 -1.206426 -2.837860 9 8 0 0.811468 -0.086336 -3.624540 10 6 0 0.505260 1.068686 -2.878183 11 6 0 -0.129371 0.659111 -1.589434 12 1 0 0.334287 -1.283833 1.969804 13 1 0 1.193177 -2.451438 -0.070622 14 1 0 3.405659 -1.141142 -0.117356 15 1 0 2.564413 -1.144271 -1.710357 16 1 0 3.409731 1.121376 -0.116533 17 1 0 2.523069 1.158987 -1.692620 18 1 0 1.194997 2.434945 -0.039803 19 1 0 0.340726 1.238970 1.993645 20 1 0 -0.962671 -1.330847 -1.140773 21 8 0 0.765938 -2.296583 -3.305482 22 8 0 0.808429 2.133892 -3.389087 23 1 0 -0.941826 1.272426 -1.188475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381563 0.000000 3 C 2.474329 1.493213 0.000000 4 C 2.873285 2.517624 1.525010 0.000000 5 C 2.389227 2.703236 2.523100 1.493292 0.000000 6 C 1.408950 2.392036 2.877661 2.473281 1.379883 7 C 2.874080 2.250086 2.793137 3.167571 3.014815 8 C 4.025365 2.989691 2.998279 3.560653 3.943740 9 O 4.812312 3.903558 3.478479 3.519867 3.979049 10 C 4.413248 3.873988 3.500791 3.001009 3.053614 11 C 3.199711 2.960137 3.126149 2.782705 2.288057 12 H 1.099287 2.168147 3.436084 3.954715 3.392619 13 H 2.152954 1.102077 2.204265 3.506840 3.798508 14 H 2.930885 2.117789 1.125266 2.174099 3.257382 15 H 3.386658 2.161210 1.122522 2.180289 3.300057 16 H 3.438623 3.257383 2.169145 1.124773 2.122314 17 H 3.817848 3.287081 2.188686 1.121816 2.138156 18 H 3.394372 3.797057 3.509440 2.202614 1.101446 19 H 2.182608 3.395501 3.958112 3.435828 2.167566 20 H 2.947751 2.552883 3.532226 4.062237 3.705387 21 O 4.722207 3.508371 3.511936 4.399788 4.983788 22 O 5.358357 4.915133 4.327085 3.498182 3.569237 23 H 3.526361 3.669514 4.028440 3.509228 2.570251 6 7 8 9 10 6 C 0.000000 7 C 3.219707 0.000000 8 C 4.433791 1.492406 0.000000 9 O 4.845160 2.360640 1.407852 0.000000 10 C 4.064706 2.325265 2.275589 1.408861 0.000000 11 C 2.899552 1.397614 2.326481 2.362736 1.493781 12 H 2.182297 3.613019 4.810554 5.740939 5.391341 13 H 3.395164 2.642190 3.116649 4.285994 4.554877 14 H 3.432733 3.860577 3.994178 4.488071 4.573601 15 H 3.835917 2.747128 2.368916 2.802881 3.240542 16 H 2.939790 4.269795 4.625599 4.529421 4.008172 17 H 3.366063 3.279308 3.327598 2.865785 2.342065 18 H 2.155023 3.770038 4.647272 4.399351 3.224717 19 H 1.099284 4.103784 5.416950 5.791549 4.877579 20 H 3.529502 1.094002 2.232158 3.296282 3.306233 21 O 5.369981 2.506172 1.219737 2.233621 3.402289 22 O 4.771503 3.532464 3.401200 2.232679 1.219671 23 H 2.978090 2.194594 3.300353 3.294645 2.233983 11 12 13 14 15 11 C 0.000000 12 H 4.081444 0.000000 13 H 3.705596 2.502864 0.000000 14 H 4.231355 3.716171 2.571797 0.000000 15 H 3.243961 4.305406 2.505535 1.801487 0.000000 16 H 3.861136 4.426758 4.204786 2.262522 2.896204 17 H 2.701104 4.916450 4.175484 2.924212 2.303698 18 H 2.703496 4.313775 4.886481 4.204931 4.180531 19 H 3.660012 2.522924 4.313581 4.417587 4.933990 20 H 2.203547 3.370460 2.654926 4.490622 3.577648 21 O 3.533061 5.388936 3.266625 4.297362 2.665850 22 O 2.508624 6.373646 5.673226 5.308076 4.080192 23 H 1.094078 4.258832 4.435650 5.086573 4.290279 16 17 18 19 20 16 H 0.000000 17 H 1.808766 0.000000 18 H 2.576121 2.474600 0.000000 19 H 3.726322 4.284573 2.508993 0.000000 20 H 5.116676 4.319050 4.477595 4.257626 0.000000 21 O 5.370427 4.198785 5.765076 6.384488 2.933718 22 O 4.301345 2.601621 3.384933 5.476626 4.494010 23 H 4.484186 3.503217 2.690150 3.431027 2.603793 21 22 23 21 O 0.000000 22 O 4.431467 0.000000 23 H 4.487315 2.940784 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455766 -0.763761 -0.590678 2 6 0 -1.426062 -1.360114 0.111311 3 6 0 -0.965879 -0.730152 1.384521 4 6 0 -1.019116 0.793540 1.350101 5 6 0 -1.528435 1.340643 0.057355 6 6 0 -2.509514 0.643899 -0.618005 7 6 0 0.378575 -0.707712 -1.063652 8 6 0 1.536038 -1.126213 -0.219607 9 8 0 2.222751 0.022980 0.216085 10 6 0 1.505279 1.149127 -0.233263 11 6 0 0.354594 0.689690 -1.067663 12 1 0 -3.173469 -1.359708 -1.172211 13 1 0 -1.273897 -2.449285 0.039719 14 1 0 -1.639401 -1.107586 2.203140 15 1 0 0.072079 -1.071333 1.641999 16 1 0 -1.707086 1.153582 2.163847 17 1 0 -0.005800 1.229378 1.554324 18 1 0 -1.447511 2.433154 -0.056900 19 1 0 -3.271845 1.160881 -1.218008 20 1 0 0.111337 -1.324998 -1.926428 21 8 0 1.980742 -2.196776 0.159724 22 8 0 1.926338 2.234264 0.131131 23 1 0 0.078663 1.278504 -1.947530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2559641 0.8120083 0.6263518 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.8166825111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_exo_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000860 0.000369 0.001906 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.398656024004E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.66D-01 Max=4.95D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.23D-02 Max=4.86D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.14D-02 Max=1.61D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.44D-03 Max=5.18D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.54D-04 Max=6.54D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.01D-04 Max=1.17D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.75D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.70D-06 Max=2.54D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 54 RMS=4.44D-07 Max=8.13D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.08D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=2.78D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=5.06D-09 Max=4.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002359359 0.001150821 -0.002211669 2 6 0.012205971 -0.007521734 0.004191131 3 6 -0.003839117 0.003701920 -0.002799975 4 6 -0.005019007 -0.002084978 -0.002708563 5 6 0.012655456 0.004840808 0.004163630 6 6 -0.002890538 -0.001285728 -0.002053188 7 6 -0.010954008 0.005666093 -0.004304370 8 6 0.005875149 -0.002530444 0.003882207 9 8 0.001670862 0.000031695 0.000614042 10 6 0.005568496 0.002162766 0.005203550 11 6 -0.014337398 -0.005113791 -0.006600324 12 1 -0.004280227 0.000529751 -0.002156534 13 1 -0.002384096 0.000370402 -0.003069989 14 1 0.000116811 -0.000033377 0.000065417 15 1 0.000895567 -0.000388067 0.000127826 16 1 -0.000002191 0.000756565 -0.000269496 17 1 0.003831391 -0.000695354 -0.000831223 18 1 -0.003112194 -0.000427945 -0.003183971 19 1 -0.004533190 -0.000531669 -0.002260667 20 1 0.006857619 -0.003684126 0.007863139 21 8 -0.001801715 -0.000085266 -0.000962060 22 8 -0.001910922 0.000242835 -0.000839533 23 1 0.007746641 0.004928822 0.008140619 ------------------------------------------------------------------- Cartesian Forces: Max 0.014337398 RMS 0.004622840 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006648302 RMS 0.001965127 Search for a saddle point. Step number 10 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05273 0.00101 0.00334 0.00667 0.00857 Eigenvalues --- 0.01084 0.01136 0.01148 0.01625 0.01654 Eigenvalues --- 0.01720 0.01977 0.02135 0.02241 0.02483 Eigenvalues --- 0.02646 0.02805 0.03100 0.03171 0.03265 Eigenvalues --- 0.03414 0.03584 0.03754 0.03924 0.04385 Eigenvalues --- 0.04841 0.04874 0.05703 0.06288 0.07762 Eigenvalues --- 0.08370 0.08660 0.09766 0.10921 0.11217 Eigenvalues --- 0.11724 0.12423 0.15092 0.16077 0.22361 Eigenvalues --- 0.26669 0.29581 0.30394 0.31526 0.31776 Eigenvalues --- 0.33533 0.34682 0.35184 0.35462 0.36342 Eigenvalues --- 0.36628 0.37004 0.37284 0.38000 0.38667 Eigenvalues --- 0.40380 0.40551 0.49857 0.55670 0.61863 Eigenvalues --- 0.68491 1.17743 1.187371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R5 R14 D78 R18 R2 1 0.59565 0.56094 -0.12354 -0.11899 0.11632 D76 D4 D51 D69 A7 1 0.11204 -0.10852 0.10750 0.10383 -0.10326 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04092 -0.10275 0.00101 -0.05273 2 R2 0.03933 0.11632 -0.00038 0.00101 3 R3 0.00201 -0.00105 0.00100 0.00334 4 R4 -0.02368 -0.01381 0.00362 0.00667 5 R5 -0.40547 0.59565 0.00039 0.00857 6 R6 -0.00659 -0.00128 -0.00065 0.01084 7 R7 -0.00792 0.00042 -0.00192 0.01136 8 R8 0.00234 0.00180 0.00027 0.01148 9 R9 0.00221 -0.00080 -0.00382 0.01625 10 R10 -0.03211 -0.00911 0.00731 0.01654 11 R11 0.00214 0.00179 0.00012 0.01720 12 R12 0.00101 0.00390 -0.00552 0.01977 13 R13 -0.04553 -0.09905 0.00297 0.02135 14 R14 -0.40182 0.56094 -0.00176 0.02241 15 R15 -0.00687 -0.00031 0.00082 0.02483 16 R16 0.00199 -0.00106 -0.00670 0.02646 17 R17 -0.00904 0.01245 -0.00046 0.02805 18 R18 -0.07052 -0.11899 -0.00270 0.03100 19 R19 -0.01142 -0.00435 -0.00570 0.03171 20 R20 0.00699 0.00420 -0.01457 0.03265 21 R21 0.00007 -0.00496 -0.00692 0.03414 22 R22 0.00792 0.00373 0.00243 0.03584 23 R23 -0.00155 0.01009 -0.00635 0.03754 24 R24 0.16190 0.03650 0.01145 0.03924 25 R25 0.00004 -0.00508 0.00151 0.04385 26 R26 -0.01141 -0.00279 0.00077 0.04841 27 A1 0.00430 0.00946 0.00190 0.04874 28 A2 0.01106 0.02456 -0.00218 0.05703 29 A3 -0.01671 -0.03433 -0.00235 0.06288 30 A4 0.04252 0.03513 -0.00019 0.07762 31 A5 -0.24825 0.01860 0.00026 0.08370 32 A6 -0.00640 0.01727 0.00000 0.08660 33 A7 0.12774 -0.10326 0.00022 0.09766 34 A8 0.01896 -0.00246 0.00100 0.10921 35 A9 0.01990 -0.02352 0.00007 0.11217 36 A10 0.00329 0.01434 0.00013 0.11724 37 A11 0.00011 -0.01922 -0.00008 0.12423 38 A12 0.00229 0.00611 0.00027 0.15092 39 A13 -0.00566 -0.01241 -0.00022 0.16077 40 A14 0.00493 0.00789 0.00000 0.22361 41 A15 -0.00583 0.00150 -0.00050 0.26669 42 A16 0.01160 0.01520 0.00054 0.29581 43 A17 -0.00994 -0.01153 0.00018 0.30394 44 A18 0.01118 -0.00504 -0.00016 0.31526 45 A19 -0.00049 -0.02823 -0.00016 0.31776 46 A20 -0.01500 0.02604 -0.00026 0.33533 47 A21 0.00191 0.00212 -0.00009 0.34682 48 A22 0.04498 0.03176 0.00015 0.35184 49 A23 0.13691 -0.09710 -0.00028 0.35462 50 A24 0.01883 -0.00065 -0.00009 0.36342 51 A25 -0.22726 0.02040 0.00019 0.36628 52 A26 -0.00854 0.01413 0.00009 0.37004 53 A27 -0.01070 -0.02403 -0.00031 0.37284 54 A28 -0.00002 0.01064 0.00029 0.38000 55 A29 -0.01463 -0.03427 -0.00013 0.38667 56 A30 0.01341 0.02308 0.00017 0.40380 57 A31 -0.07685 -0.01478 0.00058 0.40551 58 A32 0.06664 -0.02180 0.00066 0.49857 59 A33 -0.09839 -0.08371 -0.00029 0.55670 60 A34 0.01745 0.01741 0.00033 0.61863 61 A35 -0.01620 0.02187 0.00161 0.68491 62 A36 0.06686 0.03916 0.00008 1.17743 63 A37 -0.01218 -0.01562 0.00015 1.18737 64 A38 0.00917 0.00694 0.000001000.00000 65 A39 0.00316 0.00866 0.000001000.00000 66 A40 -0.00757 -0.00886 0.000001000.00000 67 A41 -0.01104 -0.01687 0.000001000.00000 68 A42 -0.02538 0.01079 0.000001000.00000 69 A43 0.00147 0.00859 0.000001000.00000 70 A44 0.04687 0.00028 0.000001000.00000 71 A45 0.00977 0.00830 0.000001000.00000 72 A46 -0.00980 -0.00633 0.000001000.00000 73 A47 0.00937 -0.01329 0.000001000.00000 74 A48 -0.05059 -0.02758 0.000001000.00000 75 A49 -0.06069 -0.06795 0.000001000.00000 76 A50 0.00992 0.02146 0.000001000.00000 77 A51 0.05657 0.03111 0.000001000.00000 78 A52 0.00075 0.02012 0.000001000.00000 79 A53 -0.15995 0.10193 0.000001000.00000 80 D1 -0.08785 -0.10222 0.000001000.00000 81 D2 -0.10356 -0.00246 0.000001000.00000 82 D3 0.03887 0.00707 0.000001000.00000 83 D4 -0.10913 -0.10852 0.000001000.00000 84 D5 -0.12484 -0.00876 0.000001000.00000 85 D6 0.01758 0.00077 0.000001000.00000 86 D7 -0.00092 0.00719 0.000001000.00000 87 D8 -0.01952 -0.00045 0.000001000.00000 88 D9 0.01891 0.01080 0.000001000.00000 89 D10 0.00031 0.00316 0.000001000.00000 90 D11 0.08118 0.08784 0.000001000.00000 91 D12 0.07620 0.06813 0.000001000.00000 92 D13 0.07053 0.06223 0.000001000.00000 93 D14 -0.12217 0.05664 0.000001000.00000 94 D15 -0.12715 0.03693 0.000001000.00000 95 D16 -0.13282 0.03103 0.000001000.00000 96 D17 -0.03272 -0.02178 0.000001000.00000 97 D18 -0.03770 -0.04149 0.000001000.00000 98 D19 -0.04338 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0.000001000.00000 122 D43 0.03894 0.02733 0.000001000.00000 123 D44 -0.07226 -0.07500 0.000001000.00000 124 D45 0.10295 -0.04834 0.000001000.00000 125 D46 0.04470 0.02644 0.000001000.00000 126 D47 0.08612 -0.02788 0.000001000.00000 127 D48 0.07428 -0.06204 0.000001000.00000 128 D49 0.08153 -0.04334 0.000001000.00000 129 D50 0.09024 0.09729 0.000001000.00000 130 D51 0.11026 0.10750 0.000001000.00000 131 D52 0.13102 0.00428 0.000001000.00000 132 D53 0.15105 0.01449 0.000001000.00000 133 D54 -0.04079 -0.00547 0.000001000.00000 134 D55 -0.02076 0.00475 0.000001000.00000 135 D56 -0.06749 0.01814 0.000001000.00000 136 D57 -0.05938 0.01251 0.000001000.00000 137 D58 -0.02861 0.02054 0.000001000.00000 138 D59 -0.11203 0.00719 0.000001000.00000 139 D60 -0.10393 0.00156 0.000001000.00000 140 D61 -0.07316 0.00959 0.000001000.00000 141 D62 -0.02042 -0.00637 0.000001000.00000 142 D63 -0.01232 -0.01201 0.000001000.00000 143 D64 0.01845 -0.00398 0.000001000.00000 144 D65 -0.07567 0.00281 0.000001000.00000 145 D66 -0.05870 0.00158 0.000001000.00000 146 D67 -0.02763 -0.02111 0.000001000.00000 147 D68 -0.01066 -0.02235 0.000001000.00000 148 D69 0.09452 0.10383 0.000001000.00000 149 D70 0.11149 0.10260 0.000001000.00000 150 D71 -0.00026 0.01083 0.000001000.00000 151 D72 -0.04924 -0.01691 0.000001000.00000 152 D73 0.04339 0.09316 0.000001000.00000 153 D74 0.04976 0.02971 0.000001000.00000 154 D75 0.00078 0.00198 0.000001000.00000 155 D76 0.09341 0.11204 0.000001000.00000 156 D77 -0.04421 -0.09581 0.000001000.00000 157 D78 -0.09319 -0.12354 0.000001000.00000 158 D79 -0.00056 -0.01347 0.000001000.00000 159 D80 0.04333 0.03132 0.000001000.00000 160 D81 0.02984 0.03227 0.000001000.00000 161 D82 -0.04307 -0.03029 0.000001000.00000 162 D83 -0.00307 -0.02809 0.000001000.00000 163 D84 -0.02635 -0.02883 0.000001000.00000 164 D85 0.01807 -0.00046 0.000001000.00000 165 D86 0.02638 0.01781 0.000001000.00000 166 D87 -0.08569 -0.09125 0.000001000.00000 167 D88 0.02874 -0.01242 0.000001000.00000 168 D89 0.03704 0.00586 0.000001000.00000 169 D90 -0.07502 -0.10320 0.000001000.00000 170 D91 -0.00302 -0.00227 0.000001000.00000 171 D92 0.00528 0.01601 0.000001000.00000 172 D93 -0.10678 -0.09305 0.000001000.00000 173 D94 -0.03014 -0.00190 0.000001000.00000 174 D95 -0.03597 -0.01913 0.000001000.00000 175 D96 -0.03017 -0.01003 0.000001000.00000 RFO step: Lambda0=1.918520675D-05 Lambda=-1.51081917D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.859 Iteration 1 RMS(Cart)= 0.07065661 RMS(Int)= 0.00225574 Iteration 2 RMS(Cart)= 0.00253040 RMS(Int)= 0.00090176 Iteration 3 RMS(Cart)= 0.00000466 RMS(Int)= 0.00090175 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61078 0.00010 0.00000 0.00664 0.00675 2.61753 R2 2.66253 0.00079 0.00000 -0.00911 -0.00925 2.65328 R3 2.07735 -0.00010 0.00000 0.00044 0.00044 2.07780 R4 2.82176 0.00028 0.00000 -0.00492 -0.00515 2.81661 R5 4.25205 -0.00458 0.00000 -0.08846 -0.08807 4.16398 R6 2.08262 0.00016 0.00000 0.00007 0.00007 2.08269 R7 2.88185 0.00083 0.00000 -0.00284 -0.00341 2.87845 R8 2.12645 0.00014 0.00000 0.00115 0.00115 2.12760 R9 2.12126 0.00007 0.00000 0.00209 0.00209 2.12335 R10 2.82191 0.00017 0.00000 -0.00546 -0.00526 2.81666 R11 2.12551 0.00012 0.00000 0.00098 0.00098 2.12649 R12 2.11993 -0.00004 0.00000 0.00277 0.00331 2.12323 R13 2.60760 0.00051 0.00000 0.00748 0.00724 2.61484 R14 4.32380 -0.00526 0.00000 -0.11619 -0.11676 4.20704 R15 2.08143 0.00017 0.00000 0.00031 0.00031 2.08174 R16 2.07735 -0.00011 0.00000 0.00041 0.00041 2.07776 R17 2.82024 -0.00002 0.00000 -0.00390 -0.00373 2.81651 R18 2.64111 0.00083 0.00000 0.00614 0.00683 2.64794 R19 2.06736 -0.00003 0.00000 -0.00249 -0.00249 2.06487 R20 2.66045 0.00029 0.00000 0.00145 0.00157 2.66202 R21 2.30497 0.00003 0.00000 0.00064 0.00064 2.30561 R22 2.66236 0.00034 0.00000 0.00136 0.00127 2.66363 R23 2.82284 0.00009 0.00000 -0.00462 -0.00531 2.81752 R24 4.42586 0.00182 0.00000 0.06475 0.06511 4.49097 R25 2.30484 0.00009 0.00000 0.00074 0.00074 2.30558 R26 2.06751 -0.00001 0.00000 -0.00293 -0.00293 2.06458 A1 2.05957 0.00054 0.00000 0.00619 0.00470 2.06427 A2 2.11928 -0.00010 0.00000 -0.00531 -0.00480 2.11448 A3 2.10187 -0.00050 0.00000 -0.00313 -0.00272 2.09915 A4 2.07241 0.00128 0.00000 0.01991 0.02112 2.09352 A5 1.77959 -0.00665 0.00000 -0.12698 -0.12763 1.65196 A6 2.09035 0.00063 0.00000 0.01028 0.00696 2.09732 A7 1.64662 0.00241 0.00000 0.06141 0.06146 1.70808 A8 2.01505 0.00044 0.00000 0.00581 0.00480 2.01985 A9 1.71317 -0.00034 0.00000 -0.00307 -0.00309 1.71007 A10 1.97307 0.00052 0.00000 0.00899 0.00755 1.98063 A11 1.86956 -0.00013 0.00000 0.00025 0.00061 1.87017 A12 1.93084 -0.00001 0.00000 -0.00511 -0.00461 1.92624 A13 1.90779 -0.00013 0.00000 -0.00201 -0.00137 1.90642 A14 1.91892 -0.00011 0.00000 -0.00086 -0.00066 1.91826 A15 1.85943 -0.00018 0.00000 -0.00184 -0.00206 1.85737 A16 1.97959 0.00041 0.00000 0.00470 0.00338 1.98297 A17 1.90165 -0.00018 0.00000 0.00095 0.00164 1.90329 A18 1.93107 0.00014 0.00000 -0.00234 -0.00316 1.92791 A19 1.87593 0.00006 0.00000 0.00253 0.00254 1.87847 A20 1.90005 -0.00040 0.00000 0.00037 0.00192 1.90198 A21 1.87174 -0.00005 0.00000 -0.00674 -0.00680 1.86495 A22 2.07283 0.00127 0.00000 0.02142 0.02274 2.09557 A23 1.61154 0.00264 0.00000 0.06767 0.06833 1.67986 A24 2.01323 0.00037 0.00000 0.00641 0.00615 2.01938 A25 1.77300 -0.00614 0.00000 -0.11508 -0.11639 1.65661 A26 2.09705 0.00069 0.00000 0.00807 0.00381 2.10087 A27 1.74236 -0.00111 0.00000 -0.02159 -0.02212 1.72024 A28 2.05766 0.00048 0.00000 0.00727 0.00545 2.06311 A29 2.10238 -0.00051 0.00000 -0.00362 -0.00301 2.09937 A30 2.12085 -0.00001 0.00000 -0.00572 -0.00505 2.11580 A31 1.81872 -0.00253 0.00000 -0.05467 -0.05425 1.76447 A32 1.85213 0.00110 0.00000 0.01640 0.01541 1.86754 A33 1.62312 -0.00328 0.00000 -0.04496 -0.04424 1.57888 A34 1.87058 0.00001 0.00000 0.00009 -0.00015 1.87043 A35 2.06832 0.00069 0.00000 0.02050 0.01768 2.08600 A36 2.16242 0.00230 0.00000 0.03172 0.03106 2.19348 A37 1.90120 -0.00016 0.00000 -0.00024 -0.00013 1.90108 A38 2.35290 0.00019 0.00000 0.00085 0.00079 2.35369 A39 2.02903 -0.00003 0.00000 -0.00060 -0.00066 2.02837 A40 1.88112 0.00027 0.00000 0.00068 0.00040 1.88152 A41 1.90138 -0.00022 0.00000 0.00014 0.00063 1.90201 A42 1.68356 -0.00083 0.00000 -0.03648 -0.03639 1.64717 A43 2.02647 0.00002 0.00000 -0.00052 -0.00066 2.02581 A44 1.51064 0.00207 0.00000 0.05086 0.05024 1.56088 A45 2.35528 0.00020 0.00000 0.00042 0.00006 2.35534 A46 1.53501 -0.00105 0.00000 -0.01826 -0.01785 1.51716 A47 1.87252 0.00022 0.00000 0.00342 0.00280 1.87533 A48 1.84606 -0.00212 0.00000 -0.04884 -0.04946 1.79660 A49 1.60555 -0.00280 0.00000 -0.04522 -0.04394 1.56161 A50 1.86784 0.00002 0.00000 -0.00018 -0.00030 1.86754 A51 2.14687 0.00222 0.00000 0.03953 0.03841 2.18528 A52 2.06913 0.00091 0.00000 0.02083 0.01763 2.08676 A53 2.01588 -0.00283 0.00000 -0.07262 -0.07249 1.94339 D1 0.64423 -0.00379 0.00000 -0.05679 -0.05687 0.58735 D2 -1.13253 -0.00305 0.00000 -0.05955 -0.05772 -1.19025 D3 -2.99576 0.00151 0.00000 0.02409 0.02478 -2.97098 D4 -2.57252 -0.00461 0.00000 -0.09119 -0.09183 -2.66435 D5 1.93390 -0.00387 0.00000 -0.09394 -0.09268 1.84122 D6 0.07067 0.00069 0.00000 -0.01030 -0.01017 0.06050 D7 0.00138 -0.00006 0.00000 -0.00319 -0.00300 -0.00162 D8 3.07121 -0.00079 0.00000 -0.03557 -0.03616 3.03505 D9 -3.06584 0.00073 0.00000 0.03095 0.03173 -3.03411 D10 0.00399 0.00001 0.00000 -0.00143 -0.00142 0.00257 D11 -0.61921 0.00362 0.00000 0.05597 0.05580 -0.56340 D12 1.48333 0.00369 0.00000 0.05909 0.05913 1.54246 D13 -2.77994 0.00339 0.00000 0.05437 0.05463 -2.72531 D14 1.23408 -0.00239 0.00000 -0.05081 -0.05173 1.18235 D15 -2.94657 -0.00233 0.00000 -0.04769 -0.04840 -2.99497 D16 -0.92665 -0.00263 0.00000 -0.05241 -0.05290 -0.97955 D17 2.99987 -0.00149 0.00000 -0.02254 -0.02271 2.97716 D18 -1.18078 -0.00143 0.00000 -0.01942 -0.01938 -1.20016 D19 0.83914 -0.00173 0.00000 -0.02414 -0.02388 0.81526 D20 2.97725 0.00175 0.00000 0.03265 0.03023 3.00748 D21 1.00556 0.00236 0.00000 0.04905 0.04725 1.05281 D22 -1.20432 0.00089 0.00000 0.02820 0.02729 -1.17703 D23 0.87240 0.00113 0.00000 0.02110 0.02107 0.89347 D24 -1.09929 0.00174 0.00000 0.03751 0.03809 -1.06120 D25 2.97402 0.00027 0.00000 0.01666 0.01813 2.99215 D26 -1.16104 0.00025 0.00000 0.00349 0.00359 -1.15745 D27 -3.13273 0.00087 0.00000 0.01989 0.02062 -3.11211 D28 0.94058 -0.00061 0.00000 -0.00096 0.00066 0.94123 D29 0.00728 -0.00004 0.00000 -0.00209 -0.00178 0.00550 D30 2.09587 0.00018 0.00000 0.00479 0.00477 2.10064 D31 -2.13365 0.00009 0.00000 -0.00421 -0.00435 -2.13801 D32 -2.07332 -0.00011 0.00000 -0.00677 -0.00647 -2.07979 D33 0.01527 0.00011 0.00000 0.00011 0.00008 0.01535 D34 2.06893 0.00001 0.00000 -0.00889 -0.00904 2.05989 D35 2.17454 0.00025 0.00000 -0.00289 -0.00281 2.17173 D36 -2.02005 0.00047 0.00000 0.00399 0.00374 -2.01631 D37 0.03361 0.00037 0.00000 -0.00501 -0.00538 0.02823 D38 0.60869 -0.00364 0.00000 -0.05394 -0.05409 0.55460 D39 -1.21650 0.00169 0.00000 0.03600 0.03656 -1.17994 D40 -2.99722 0.00158 0.00000 0.02580 0.02576 -2.97146 D41 -1.49451 -0.00372 0.00000 -0.05979 -0.06003 -1.55454 D42 2.96348 0.00162 0.00000 0.03014 0.03062 2.99410 D43 1.18276 0.00150 0.00000 0.01995 0.01983 1.20259 D44 2.76667 -0.00348 0.00000 -0.05341 -0.05437 2.71230 D45 0.94148 0.00185 0.00000 0.03652 0.03628 0.97776 D46 -0.83924 0.00174 0.00000 0.02633 0.02548 -0.81376 D47 1.34231 0.00157 0.00000 0.04672 0.04567 1.38798 D48 -0.84428 0.00125 0.00000 0.04210 0.04220 -0.80208 D49 -2.86897 0.00140 0.00000 0.04252 0.04185 -2.82712 D50 -0.64097 0.00382 0.00000 0.05900 0.05913 -0.58185 D51 2.57318 0.00458 0.00000 0.09165 0.09251 2.66570 D52 1.09048 0.00370 0.00000 0.07730 0.07544 1.16591 D53 -1.97855 0.00445 0.00000 0.10994 0.10882 -1.86973 D54 2.98767 -0.00158 0.00000 -0.02444 -0.02543 2.96223 D55 -0.08136 -0.00082 0.00000 0.00820 0.00795 -0.07341 D56 1.15339 -0.00136 0.00000 -0.02808 -0.02880 1.12459 D57 -0.83597 -0.00049 0.00000 -0.00663 -0.00730 -0.84326 D58 -2.93821 -0.00005 0.00000 -0.00288 -0.00423 -2.94244 D59 -0.94098 -0.00234 0.00000 -0.04880 -0.04658 -0.98756 D60 -2.93034 -0.00148 0.00000 -0.02735 -0.02507 -2.95541 D61 1.25060 -0.00103 0.00000 -0.02361 -0.02201 1.22860 D62 -3.10123 -0.00056 0.00000 -0.00991 -0.01117 -3.11241 D63 1.19260 0.00031 0.00000 0.01154 0.01033 1.20293 D64 -0.90965 0.00075 0.00000 0.01529 0.01340 -0.89625 D65 -2.00609 -0.00059 0.00000 0.01329 0.01395 -1.99214 D66 1.12358 -0.00044 0.00000 0.01387 0.01410 1.13768 D67 -0.04765 -0.00046 0.00000 0.00781 0.00797 -0.03968 D68 3.08202 -0.00032 0.00000 0.00839 0.00812 3.09014 D69 2.50610 0.00460 0.00000 0.09262 0.09334 2.59943 D70 -0.64742 0.00475 0.00000 0.09321 0.09349 -0.55393 D71 -0.03168 -0.00022 0.00000 -0.00507 -0.00458 -0.03626 D72 1.94297 -0.00253 0.00000 -0.05954 -0.05990 1.88308 D73 -1.85058 0.00215 0.00000 0.03139 0.03195 -1.81863 D74 -1.96720 0.00215 0.00000 0.04946 0.05009 -1.91711 D75 0.00745 -0.00016 0.00000 -0.00501 -0.00523 0.00222 D76 2.49709 0.00452 0.00000 0.08592 0.08662 2.58370 D77 1.80190 -0.00252 0.00000 -0.03547 -0.03535 1.76655 D78 -2.50663 -0.00483 0.00000 -0.08993 -0.09067 -2.59730 D79 -0.01700 -0.00015 0.00000 0.00099 0.00118 -0.01582 D80 0.06934 0.00094 0.00000 -0.00728 -0.00733 0.06201 D81 -3.06282 0.00082 0.00000 -0.00775 -0.00746 -3.07028 D82 -0.06473 -0.00104 0.00000 0.00416 0.00406 -0.06067 D83 1.48096 0.00085 0.00000 0.04580 0.04497 1.52592 D84 3.06714 -0.00073 0.00000 0.00733 0.00715 3.07430 D85 2.02757 0.00002 0.00000 -0.01805 -0.01811 2.00947 D86 0.03499 0.00074 0.00000 0.00071 0.00092 0.03591 D87 -2.48877 -0.00429 0.00000 -0.09413 -0.09440 -2.58317 D88 0.35811 0.00020 0.00000 0.00330 0.00321 0.36132 D89 -1.63448 0.00091 0.00000 0.02206 0.02223 -1.61224 D90 2.12495 -0.00412 0.00000 -0.07278 -0.07309 2.05187 D91 -1.10169 -0.00037 0.00000 -0.02206 -0.02203 -1.12371 D92 -3.09427 0.00035 0.00000 -0.00330 -0.00300 -3.09727 D93 0.66516 -0.00468 0.00000 -0.09814 -0.09832 0.56684 D94 -1.74911 -0.00042 0.00000 -0.02579 -0.02456 -1.77366 D95 0.14789 -0.00042 0.00000 -0.01968 -0.01932 0.12857 D96 2.50868 -0.00032 0.00000 -0.02272 -0.02253 2.48615 Item Value Threshold Converged? Maximum Force 0.006648 0.000450 NO RMS Force 0.001965 0.000300 NO Maximum Displacement 0.300162 0.001800 NO RMS Displacement 0.071353 0.001200 NO Predicted change in Energy=-9.404353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743200 -0.723383 1.050969 2 6 0 1.346478 -1.370860 -0.014597 3 6 0 2.540946 -0.768371 -0.671716 4 6 0 2.533777 0.754805 -0.664852 5 6 0 1.338547 1.343281 0.003535 6 6 0 0.738332 0.680639 1.059622 7 6 0 -0.162291 -0.733209 -1.488489 8 6 0 0.460414 -1.203574 -2.758286 9 8 0 0.793440 -0.084118 -3.545874 10 6 0 0.487320 1.072994 -2.801451 11 6 0 -0.144466 0.667689 -1.513212 12 1 0 0.190083 -1.284323 1.818013 13 1 0 1.230644 -2.459852 -0.138410 14 1 0 3.447509 -1.137436 -0.115360 15 1 0 2.639541 -1.145782 -1.725464 16 1 0 3.445843 1.123940 -0.118815 17 1 0 2.598749 1.152616 -1.713626 18 1 0 1.211471 2.430991 -0.115961 19 1 0 0.183434 1.228437 1.834806 20 1 0 -0.916781 -1.352360 -0.997211 21 8 0 0.736889 -2.294908 -3.228534 22 8 0 0.786646 2.137287 -3.317430 23 1 0 -0.894643 1.315383 -1.053489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385135 0.000000 3 C 2.490293 1.490488 0.000000 4 C 2.887083 2.520111 1.523208 0.000000 5 C 2.392207 2.714213 2.522063 1.490510 0.000000 6 C 1.404058 2.394251 2.889045 2.490569 1.383716 7 C 2.696082 2.203483 2.824154 3.187686 2.964871 8 C 3.849802 2.888066 2.978555 3.537873 3.858140 9 O 4.641353 3.798879 3.432603 3.468840 3.864313 10 C 4.258355 3.804883 3.484792 2.975615 2.943738 11 C 3.049272 2.936740 3.159402 2.810745 2.226269 12 H 1.099522 2.168686 3.462877 3.976878 3.393464 13 H 2.160451 1.102113 2.205089 3.508464 3.807311 14 H 2.974062 2.116358 1.125876 2.171963 3.258191 15 H 3.388673 2.156325 1.123630 2.179062 3.298099 16 H 3.476388 3.262242 2.169188 1.125291 2.122210 17 H 3.821704 3.289804 2.186117 1.123567 2.138482 18 H 3.395744 3.805598 3.508887 2.204399 1.101609 19 H 2.176544 3.395484 3.978412 3.463630 2.168185 20 H 2.710386 2.467430 3.521770 4.056717 3.654378 21 O 4.558934 3.399244 3.481703 4.370586 4.903538 22 O 5.221899 4.850692 4.303512 3.464086 3.458880 23 H 3.356760 3.649359 4.036217 3.495618 2.470873 6 7 8 9 10 6 C 0.000000 7 C 3.050075 0.000000 8 C 4.266605 1.490433 0.000000 9 O 4.668885 2.359571 1.408682 0.000000 10 C 3.889066 2.325561 2.277136 1.409533 0.000000 11 C 2.720105 1.401230 2.327599 2.361483 1.490968 12 H 2.176421 3.370586 4.584988 5.529541 5.194684 13 H 3.397108 2.596975 3.005867 4.176850 4.486125 14 H 3.467797 3.883238 3.989006 4.463406 4.567692 15 H 3.834986 2.841942 2.412189 2.801627 3.273037 16 H 2.985941 4.282947 4.614858 4.498820 3.993994 17 H 3.372657 3.351173 3.348943 2.854082 2.376518 18 H 2.160923 3.712575 4.555879 4.273737 3.095223 19 H 1.099502 3.874515 5.204603 5.571950 4.648805 20 H 3.332123 1.092684 2.240578 3.320991 3.333035 21 O 5.219403 2.505032 1.220074 2.234166 3.404034 22 O 4.613322 3.533448 3.403002 2.233131 1.220061 23 H 2.744948 2.218624 3.329814 3.319671 2.241416 11 12 13 14 15 11 C 0.000000 12 H 3.875478 0.000000 13 H 3.682733 2.508432 0.000000 14 H 4.256143 3.790822 2.581435 0.000000 15 H 3.329328 4.309903 2.496099 1.801476 0.000000 16 H 3.878508 4.488987 4.213200 2.261379 2.895354 17 H 2.792946 4.920652 4.171683 2.918764 2.298790 18 H 2.626805 4.311269 4.890933 4.211121 4.174109 19 H 3.410451 2.512825 4.312043 4.478246 4.934055 20 H 2.223359 3.025766 2.564276 4.457676 3.635994 21 O 3.534983 5.175705 3.133667 4.287081 2.683244 22 O 2.506370 6.199683 5.606870 5.296910 4.092202 23 H 1.092528 4.022514 4.427936 5.074513 4.358823 16 17 18 19 20 16 H 0.000000 17 H 1.806049 0.000000 18 H 2.588592 2.472108 0.000000 19 H 3.804060 4.293118 2.511670 0.000000 20 H 5.092752 4.375740 4.429425 3.986390 0.000000 21 O 5.356987 4.200820 5.678685 6.193359 2.932887 22 O 4.281277 2.612562 3.242860 5.266441 4.523573 23 H 4.444106 3.558941 2.561104 3.084162 2.668429 21 22 23 21 O 0.000000 22 O 4.433366 0.000000 23 H 4.519615 2.937293 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334932 -0.757275 -0.639295 2 6 0 -1.377193 -1.364663 0.155951 3 6 0 -0.959036 -0.726091 1.436155 4 6 0 -1.004239 0.795976 1.398329 5 6 0 -1.464407 1.347400 0.092268 6 6 0 -2.379196 0.645684 -0.672863 7 6 0 0.324498 -0.706251 -1.079395 8 6 0 1.475062 -1.130395 -0.232226 9 8 0 2.161357 0.016215 0.213496 10 6 0 1.453360 1.146616 -0.242264 11 6 0 0.309109 0.694884 -1.084650 12 1 0 -2.976423 -1.348247 -1.308765 13 1 0 -1.206385 -2.451150 0.085079 14 1 0 -1.658003 -1.098052 2.236584 15 1 0 0.069833 -1.071198 1.727489 16 1 0 -1.713287 1.162204 2.191682 17 1 0 0.005501 1.225050 1.640656 18 1 0 -1.352617 2.436178 -0.032665 19 1 0 -3.057296 1.162600 -1.367041 20 1 0 -0.008374 -1.350287 -1.896935 21 8 0 1.916913 -2.203464 0.144432 22 8 0 1.879908 2.229697 0.123170 23 1 0 -0.026532 1.318005 -1.916927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2316539 0.8540791 0.6567045 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6652276732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_exo_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000204 0.000800 0.001409 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.489221584685E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.65D-01 Max=4.82D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.20D-02 Max=4.09D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.01D-02 Max=1.36D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.16D-03 Max=5.05D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.23D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=9.10D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.50D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.38D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 55 RMS=3.88D-07 Max=6.80D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=9.79D-08 Max=2.03D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=2.55D-08 Max=4.31D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=4.68D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000535209 0.000352973 0.000850155 2 6 0.005028939 -0.003634129 0.002239503 3 6 -0.001470501 0.001744135 -0.001028185 4 6 -0.002701880 -0.000619331 -0.001076476 5 6 0.005189929 0.002421001 0.001879413 6 6 0.000296979 -0.000536049 0.000929656 7 6 -0.006015593 0.001795946 -0.003429246 8 6 0.002497760 -0.000780467 0.001520746 9 8 0.002169802 -0.000000173 0.000899306 10 6 0.002027131 0.000862793 0.002072034 11 6 -0.007999125 -0.001947042 -0.004437214 12 1 -0.002215663 0.000247432 -0.001498194 13 1 -0.000596416 -0.000025014 -0.001320702 14 1 0.000071333 0.000030478 -0.000024263 15 1 0.000225335 -0.000241386 0.000104306 16 1 -0.000114545 0.000458228 -0.000092475 17 1 0.002586809 -0.000755281 -0.000370649 18 1 -0.000863140 0.000045841 -0.001243509 19 1 -0.002383952 -0.000275323 -0.001607611 20 1 0.002829897 -0.001149055 0.003299134 21 8 -0.001268008 -0.000129527 -0.000660534 22 8 -0.001259253 0.000273018 -0.000555782 23 1 0.003428955 0.001860931 0.003550586 ------------------------------------------------------------------- Cartesian Forces: Max 0.007999125 RMS 0.002218376 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002100588 RMS 0.000745964 Search for a saddle point. Step number 11 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 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05479 0.00121 0.00327 0.00687 0.00799 Eigenvalues --- 0.01082 0.01125 0.01157 0.01654 0.01672 Eigenvalues --- 0.01797 0.02118 0.02151 0.02325 0.02493 Eigenvalues --- 0.02761 0.03122 0.03177 0.03407 0.03524 Eigenvalues --- 0.03629 0.03743 0.03795 0.04498 0.04811 Eigenvalues --- 0.04931 0.05052 0.05754 0.06303 0.07840 Eigenvalues --- 0.08423 0.08602 0.09767 0.11036 0.11216 Eigenvalues --- 0.11875 0.12492 0.15142 0.16051 0.22322 Eigenvalues --- 0.27010 0.29750 0.30476 0.31496 0.31732 Eigenvalues --- 0.33601 0.34574 0.35220 0.35461 0.36342 Eigenvalues --- 0.36819 0.37124 0.37465 0.38002 0.38901 Eigenvalues --- 0.40083 0.40777 0.49939 0.55132 0.60805 Eigenvalues --- 0.67992 1.17549 1.185371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R5 R14 D78 R18 D76 1 0.57770 0.53742 -0.13991 -0.13142 0.12768 R2 D1 D38 D51 D50 1 0.12231 -0.12093 -0.11854 0.11668 0.11665 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01651 -0.11498 0.00358 -0.05479 2 R2 0.02110 0.12231 -0.00027 0.00121 3 R3 0.00085 -0.00018 0.00069 0.00327 4 R4 -0.01471 -0.01214 -0.00244 0.00687 5 R5 -0.47895 0.57770 0.00035 0.00799 6 R6 -0.00327 -0.00180 0.00047 0.01082 7 R7 -0.00841 0.00346 0.00005 0.01125 8 R8 0.00121 0.00131 -0.00048 0.01157 9 R9 0.00187 -0.00064 0.00348 0.01654 10 R10 -0.02103 -0.00838 0.00040 0.01672 11 R11 0.00110 0.00127 -0.00162 0.01797 12 R12 0.00258 0.00348 0.00197 0.02118 13 R13 -0.02119 -0.11186 -0.00034 0.02151 14 R14 -0.48678 0.53742 0.00088 0.02325 15 R15 -0.00339 -0.00112 -0.00043 0.02493 16 R16 0.00083 -0.00035 -0.00132 0.02761 17 R17 -0.00604 0.01262 -0.00045 0.03122 18 R18 -0.03585 -0.13142 -0.00036 0.03177 19 R19 -0.00608 -0.00582 0.00107 0.03407 20 R20 0.00634 0.00405 -0.00210 0.03524 21 R21 0.00016 -0.00481 0.00072 0.03629 22 R22 0.00701 0.00375 -0.00138 0.03743 23 R23 -0.00232 0.01193 -0.00049 0.03795 24 R24 0.18476 0.06434 0.00029 0.04498 25 R25 0.00015 -0.00500 0.00526 0.04811 26 R26 -0.00614 -0.00443 0.00058 0.04931 27 A1 -0.00399 0.01507 0.00359 0.05052 28 A2 0.00808 0.02334 -0.00120 0.05754 29 A3 -0.00577 -0.03772 -0.00075 0.06303 30 A4 0.03342 0.03255 -0.00001 0.07840 31 A5 -0.23122 -0.02494 -0.00008 0.08423 32 A6 -0.01976 0.01720 -0.00027 0.08602 33 A7 0.13896 -0.07487 0.00002 0.09767 34 A8 0.01281 -0.00173 0.00005 0.11036 35 A9 0.03442 -0.01969 0.00004 0.11216 36 A10 -0.00306 0.01358 0.00006 0.11875 37 A11 0.00314 -0.01559 -0.00006 0.12492 38 A12 0.00103 0.00318 0.00008 0.15142 39 A13 -0.00146 -0.01320 -0.00007 0.16051 40 A14 0.00431 0.00808 0.00004 0.22322 41 A15 -0.00417 0.00238 -0.00024 0.27010 42 A16 0.00202 0.01943 0.00006 0.29750 43 A17 -0.00380 -0.01474 -0.00017 0.30476 44 A18 0.00681 -0.00186 0.00007 0.31496 45 A19 0.00198 -0.02512 0.00002 0.31732 46 A20 -0.00750 0.01270 -0.00010 0.33601 47 A21 0.00028 0.00838 -0.00018 0.34574 48 A22 0.03687 0.02850 0.00021 0.35220 49 A23 0.15262 -0.07071 -0.00020 0.35461 50 A24 0.01556 -0.00113 -0.00008 0.36342 51 A25 -0.21388 -0.01856 0.00020 0.36819 52 A26 -0.02595 0.01710 0.00013 0.37124 53 A27 0.00232 -0.02579 0.00002 0.37465 54 A28 -0.00844 0.01340 0.00021 0.38002 55 A29 -0.00362 -0.03656 0.00016 0.38901 56 A30 0.01049 0.02336 -0.00061 0.40083 57 A31 -0.05911 -0.03812 -0.00032 0.40777 58 A32 0.06343 -0.01695 -0.00019 0.49939 59 A33 -0.06962 -0.07931 0.00023 0.55132 60 A34 0.01194 0.01881 -0.00045 0.60805 61 A35 -0.02661 0.01525 0.00175 0.67992 62 A36 0.04864 0.04040 0.00010 1.17549 63 A37 -0.00911 -0.01569 0.00022 1.18537 64 A38 0.00660 0.00728 0.000001000.00000 65 A39 0.00265 0.00841 0.000001000.00000 66 A40 -0.00328 -0.01108 0.000001000.00000 67 A41 -0.00632 -0.01802 0.000001000.00000 68 A42 -0.02479 0.00422 0.000001000.00000 69 A43 0.00106 0.00863 0.000001000.00000 70 A44 0.03276 0.02176 0.000001000.00000 71 A45 0.00539 0.00942 0.000001000.00000 72 A46 0.00270 -0.01966 0.000001000.00000 73 A47 0.01107 -0.01249 0.000001000.00000 74 A48 -0.04044 -0.04574 0.000001000.00000 75 A49 -0.03332 -0.06389 0.000001000.00000 76 A50 0.00439 0.02319 0.000001000.00000 77 A51 0.04041 0.03080 0.000001000.00000 78 A52 -0.01035 0.01516 0.000001000.00000 79 A53 -0.17242 0.08265 0.000001000.00000 80 D1 -0.05130 -0.12093 0.000001000.00000 81 D2 -0.08090 -0.02472 0.000001000.00000 82 D3 0.02417 0.01012 0.000001000.00000 83 D4 -0.06900 -0.11625 0.000001000.00000 84 D5 -0.09860 -0.02003 0.000001000.00000 85 D6 0.00646 0.01480 0.000001000.00000 86 D7 -0.00103 0.00781 0.000001000.00000 87 D8 -0.01710 0.01151 0.000001000.00000 88 D9 0.01560 -0.00079 0.000001000.00000 89 D10 -0.00046 0.00292 0.000001000.00000 90 D11 0.04663 0.10662 0.000001000.00000 91 D12 0.04508 0.08773 0.000001000.00000 92 D13 0.04242 0.08349 0.000001000.00000 93 D14 -0.13324 0.03945 0.000001000.00000 94 D15 -0.13479 0.02056 0.000001000.00000 95 D16 -0.13745 0.01633 0.000001000.00000 96 D17 -0.01780 -0.02276 0.000001000.00000 97 D18 -0.01935 -0.04165 0.000001000.00000 98 D19 -0.02201 -0.04588 0.000001000.00000 99 D20 0.08734 -0.00539 0.000001000.00000 100 D21 0.07715 -0.00478 0.000001000.00000 101 D22 0.03658 -0.01283 0.000001000.00000 102 D23 0.07696 -0.02015 0.000001000.00000 103 D24 0.06677 -0.01954 0.000001000.00000 104 D25 0.02620 -0.02760 0.000001000.00000 105 D26 0.02387 0.00336 0.000001000.00000 106 D27 0.01368 0.00397 0.000001000.00000 107 D28 -0.02689 -0.00408 0.000001000.00000 108 D29 0.00202 0.00859 0.000001000.00000 109 D30 0.00317 -0.02106 0.000001000.00000 110 D31 0.00520 -0.02075 0.000001000.00000 111 D32 0.00103 0.02877 0.000001000.00000 112 D33 0.00219 -0.00088 0.000001000.00000 113 D34 0.00421 -0.00057 0.000001000.00000 114 D35 0.00445 0.02893 0.000001000.00000 115 D36 0.00561 -0.00073 0.000001000.00000 116 D37 0.00763 -0.00042 0.000001000.00000 117 D38 -0.04820 -0.11854 0.000001000.00000 118 D39 0.10292 -0.05987 0.000001000.00000 119 D40 0.01784 0.00617 0.000001000.00000 120 D41 -0.04606 -0.09466 0.000001000.00000 121 D42 0.10506 -0.03599 0.000001000.00000 122 D43 0.01997 0.03005 0.000001000.00000 123 D44 -0.04358 -0.09770 0.000001000.00000 124 D45 0.10754 -0.03903 0.000001000.00000 125 D46 0.02246 0.02701 0.000001000.00000 126 D47 0.09221 -0.01760 0.000001000.00000 127 D48 0.09023 -0.04993 0.000001000.00000 128 D49 0.09154 -0.03136 0.000001000.00000 129 D50 0.05311 0.11665 0.000001000.00000 130 D51 0.07023 0.11668 0.000001000.00000 131 D52 0.10981 0.02807 0.000001000.00000 132 D53 0.12693 0.02811 0.000001000.00000 133 D54 -0.02604 -0.01008 0.000001000.00000 134 D55 -0.00892 -0.01005 0.000001000.00000 135 D56 -0.07615 0.01366 0.000001000.00000 136 D57 -0.06758 0.01255 0.000001000.00000 137 D58 -0.04321 0.01917 0.000001000.00000 138 D59 -0.10073 -0.00032 0.000001000.00000 139 D60 -0.09215 -0.00143 0.000001000.00000 140 D61 -0.06778 0.00520 0.000001000.00000 141 D62 -0.02520 -0.00864 0.000001000.00000 142 D63 -0.01663 -0.00975 0.000001000.00000 143 D64 0.00774 -0.00313 0.000001000.00000 144 D65 -0.06896 0.00270 0.000001000.00000 145 D66 -0.05248 0.00241 0.000001000.00000 146 D67 -0.01958 -0.02531 0.000001000.00000 147 D68 -0.00310 -0.02560 0.000001000.00000 148 D69 0.05537 0.11485 0.000001000.00000 149 D70 0.07185 0.11455 0.000001000.00000 150 D71 0.00318 0.00632 0.000001000.00000 151 D72 -0.03597 -0.04083 0.000001000.00000 152 D73 0.01904 0.08543 0.000001000.00000 153 D74 0.03804 0.04857 0.000001000.00000 154 D75 -0.00111 0.00142 0.000001000.00000 155 D76 0.05390 0.12768 0.000001000.00000 156 D77 -0.01400 -0.09276 0.000001000.00000 157 D78 -0.05315 -0.13991 0.000001000.00000 158 D79 0.00187 -0.01365 0.000001000.00000 159 D80 0.03263 0.03872 0.000001000.00000 160 D81 0.01956 0.03892 0.000001000.00000 161 D82 -0.03349 -0.03785 0.000001000.00000 162 D83 -0.00782 -0.01479 0.000001000.00000 163 D84 -0.01683 -0.03408 0.000001000.00000 164 D85 0.01808 -0.00187 0.000001000.00000 165 D86 0.02150 0.02289 0.000001000.00000 166 D87 -0.04882 -0.10062 0.000001000.00000 167 D88 0.03313 -0.01352 0.000001000.00000 168 D89 0.03655 0.01124 0.000001000.00000 169 D90 -0.03377 -0.11228 0.000001000.00000 170 D91 -0.00303 -0.00661 0.000001000.00000 171 D92 0.00039 0.01815 0.000001000.00000 172 D93 -0.06993 -0.10536 0.000001000.00000 173 D94 -0.03313 -0.00420 0.000001000.00000 174 D95 -0.03732 -0.02052 0.000001000.00000 175 D96 -0.03492 -0.01160 0.000001000.00000 RFO step: Lambda0=2.331415386D-04 Lambda=-2.83130411D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03885303 RMS(Int)= 0.00090470 Iteration 2 RMS(Cart)= 0.00092198 RMS(Int)= 0.00041328 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00041328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61753 0.00079 0.00000 0.01584 0.01585 2.63338 R2 2.65328 0.00064 0.00000 -0.01338 -0.01356 2.63973 R3 2.07780 -0.00006 0.00000 -0.00007 -0.00007 2.07773 R4 2.81661 0.00008 0.00000 -0.00111 -0.00123 2.81538 R5 4.16398 0.00034 0.00000 -0.06636 -0.06594 4.09804 R6 2.08269 0.00024 0.00000 0.00033 0.00033 2.08303 R7 2.87845 0.00035 0.00000 -0.00204 -0.00221 2.87624 R8 2.12760 0.00004 0.00000 0.00048 0.00048 2.12807 R9 2.12335 0.00000 0.00000 0.00088 0.00088 2.12423 R10 2.81666 -0.00008 0.00000 -0.00199 -0.00157 2.81508 R11 2.12649 0.00001 0.00000 0.00128 0.00128 2.12777 R12 2.12323 -0.00001 0.00000 0.00091 0.00122 2.12445 R13 2.61484 0.00110 0.00000 0.01758 0.01741 2.63225 R14 4.20704 -0.00019 0.00000 -0.09962 -0.10002 4.10701 R15 2.08174 0.00028 0.00000 0.00094 0.00094 2.08268 R16 2.07776 -0.00007 0.00000 -0.00002 -0.00002 2.07774 R17 2.81651 0.00002 0.00000 -0.00419 -0.00384 2.81267 R18 2.64794 0.00059 0.00000 0.01539 0.01564 2.66358 R19 2.06487 0.00018 0.00000 -0.00021 -0.00021 2.06467 R20 2.66202 0.00014 0.00000 0.00103 0.00134 2.66336 R21 2.30561 0.00008 0.00000 0.00093 0.00093 2.30653 R22 2.66363 0.00021 0.00000 0.00015 -0.00001 2.66362 R23 2.81752 0.00014 0.00000 -0.00487 -0.00564 2.81188 R24 4.49097 0.00119 0.00000 0.05678 0.05676 4.54773 R25 2.30558 0.00016 0.00000 0.00098 0.00098 2.30656 R26 2.06458 0.00024 0.00000 -0.00007 -0.00007 2.06451 A1 2.06427 0.00008 0.00000 -0.00200 -0.00221 2.06206 A2 2.11448 -0.00008 0.00000 -0.00609 -0.00654 2.10794 A3 2.09915 -0.00007 0.00000 0.00309 0.00255 2.10170 A4 2.09352 0.00019 0.00000 -0.00248 -0.00196 2.09156 A5 1.65196 -0.00207 0.00000 -0.04240 -0.04231 1.60965 A6 2.09732 0.00024 0.00000 0.00577 0.00525 2.10257 A7 1.70808 0.00067 0.00000 0.03746 0.03712 1.74520 A8 2.01985 0.00022 0.00000 0.00154 0.00144 2.02129 A9 1.71007 -0.00018 0.00000 -0.00554 -0.00535 1.70473 A10 1.98063 0.00043 0.00000 0.00203 0.00177 1.98240 A11 1.87017 -0.00016 0.00000 0.00214 0.00213 1.87230 A12 1.92624 -0.00010 0.00000 -0.00281 -0.00264 1.92360 A13 1.90642 -0.00006 0.00000 -0.00089 -0.00060 1.90582 A14 1.91826 -0.00011 0.00000 0.00109 0.00095 1.91921 A15 1.85737 -0.00003 0.00000 -0.00177 -0.00181 1.85556 A16 1.98297 0.00020 0.00000 -0.00166 -0.00205 1.98092 A17 1.90329 0.00004 0.00000 0.00242 0.00289 1.90618 A18 1.92791 -0.00012 0.00000 -0.00575 -0.00718 1.92073 A19 1.87847 -0.00011 0.00000 -0.00243 -0.00271 1.87575 A20 1.90198 0.00013 0.00000 0.01639 0.01793 1.91991 A21 1.86495 -0.00016 0.00000 -0.00951 -0.00938 1.85556 A22 2.09557 0.00026 0.00000 -0.00329 -0.00272 2.09285 A23 1.67986 0.00089 0.00000 0.05462 0.05470 1.73456 A24 2.01938 0.00017 0.00000 0.00345 0.00371 2.02310 A25 1.65661 -0.00196 0.00000 -0.04064 -0.04082 1.61579 A26 2.10087 0.00022 0.00000 0.00159 0.00080 2.10167 A27 1.72024 -0.00052 0.00000 -0.01669 -0.01704 1.70320 A28 2.06311 0.00011 0.00000 -0.00009 -0.00049 2.06262 A29 2.09937 -0.00012 0.00000 0.00253 0.00207 2.10144 A30 2.11580 -0.00007 0.00000 -0.00734 -0.00774 2.10806 A31 1.76447 -0.00110 0.00000 -0.03236 -0.03206 1.73242 A32 1.86754 0.00028 0.00000 0.00743 0.00711 1.87464 A33 1.57888 -0.00105 0.00000 -0.00677 -0.00663 1.57225 A34 1.87043 0.00000 0.00000 -0.00205 -0.00249 1.86794 A35 2.08600 0.00034 0.00000 0.01440 0.01427 2.10027 A36 2.19348 0.00069 0.00000 0.00428 0.00436 2.19784 A37 1.90108 -0.00008 0.00000 0.00226 0.00198 1.90306 A38 2.35369 0.00006 0.00000 -0.00048 -0.00035 2.35334 A39 2.02837 0.00001 0.00000 -0.00171 -0.00158 2.02678 A40 1.88152 0.00023 0.00000 0.00262 0.00150 1.88303 A41 1.90201 -0.00015 0.00000 0.00189 0.00219 1.90420 A42 1.64717 -0.00066 0.00000 -0.07275 -0.07280 1.57437 A43 2.02581 0.00004 0.00000 -0.00034 0.00015 2.02596 A44 1.56088 0.00096 0.00000 0.04641 0.04599 1.60687 A45 2.35534 0.00012 0.00000 -0.00151 -0.00231 2.35302 A46 1.51716 -0.00034 0.00000 0.01475 0.01536 1.53252 A47 1.87533 0.00006 0.00000 0.00091 0.00080 1.87613 A48 1.79660 -0.00112 0.00000 -0.04635 -0.04701 1.74960 A49 1.56161 -0.00095 0.00000 -0.00082 -0.00041 1.56120 A50 1.86754 0.00000 0.00000 -0.00080 -0.00102 1.86653 A51 2.18528 0.00075 0.00000 0.01319 0.01313 2.19841 A52 2.08676 0.00039 0.00000 0.01231 0.01158 2.09834 A53 1.94339 -0.00099 0.00000 -0.06997 -0.07010 1.87329 D1 0.58735 -0.00128 0.00000 0.00588 0.00600 0.59336 D2 -1.19025 -0.00085 0.00000 -0.01183 -0.01155 -1.20180 D3 -2.97098 0.00057 0.00000 0.01942 0.01951 -2.95147 D4 -2.66435 -0.00210 0.00000 -0.04563 -0.04549 -2.70985 D5 1.84122 -0.00168 0.00000 -0.06334 -0.06305 1.77818 D6 0.06050 -0.00025 0.00000 -0.03208 -0.03198 0.02852 D7 -0.00162 -0.00004 0.00000 -0.00168 -0.00148 -0.00311 D8 3.03505 -0.00084 0.00000 -0.05436 -0.05464 2.98041 D9 -3.03411 0.00078 0.00000 0.04995 0.05042 -2.98369 D10 0.00257 -0.00002 0.00000 -0.00273 -0.00274 -0.00017 D11 -0.56340 0.00112 0.00000 -0.00181 -0.00215 -0.56556 D12 1.54246 0.00120 0.00000 -0.00021 -0.00034 1.54212 D13 -2.72531 0.00103 0.00000 -0.00257 -0.00267 -2.72798 D14 1.18235 -0.00086 0.00000 -0.02958 -0.03005 1.15230 D15 -2.99497 -0.00078 0.00000 -0.02798 -0.02824 -3.02321 D16 -0.97955 -0.00096 0.00000 -0.03034 -0.03056 -1.01012 D17 2.97716 -0.00065 0.00000 -0.01581 -0.01598 2.96118 D18 -1.20016 -0.00057 0.00000 -0.01421 -0.01418 -1.21434 D19 0.81526 -0.00075 0.00000 -0.01657 -0.01650 0.79876 D20 3.00748 0.00033 0.00000 -0.00887 -0.00936 2.99812 D21 1.05281 0.00069 0.00000 0.00412 0.00408 1.05689 D22 -1.17703 0.00030 0.00000 0.00034 0.00026 -1.17677 D23 0.89347 0.00045 0.00000 -0.00408 -0.00417 0.88931 D24 -1.06120 0.00081 0.00000 0.00890 0.00927 -1.05192 D25 2.99215 0.00041 0.00000 0.00513 0.00545 2.99760 D26 -1.15745 0.00011 0.00000 -0.01302 -0.01317 -1.17061 D27 -3.11211 0.00046 0.00000 -0.00003 0.00027 -3.11184 D28 0.94123 0.00007 0.00000 -0.00381 -0.00355 0.93768 D29 0.00550 0.00001 0.00000 -0.00714 -0.00686 -0.00137 D30 2.10064 0.00002 0.00000 -0.00960 -0.00961 2.09102 D31 -2.13801 -0.00022 0.00000 -0.02304 -0.02340 -2.16141 D32 -2.07979 -0.00003 0.00000 -0.01054 -0.01029 -2.09008 D33 0.01535 -0.00001 0.00000 -0.01300 -0.01304 0.00231 D34 2.05989 -0.00025 0.00000 -0.02644 -0.02683 2.03306 D35 2.17173 0.00011 0.00000 -0.00851 -0.00830 2.16343 D36 -2.01631 0.00012 0.00000 -0.01097 -0.01105 -2.02736 D37 0.02823 -0.00012 0.00000 -0.02441 -0.02484 0.00339 D38 0.55460 -0.00118 0.00000 0.01206 0.01211 0.56671 D39 -1.17994 0.00053 0.00000 0.02741 0.02765 -1.15229 D40 -2.97146 0.00062 0.00000 0.01726 0.01726 -2.95420 D41 -1.55454 -0.00127 0.00000 0.01175 0.01165 -1.54289 D42 2.99410 0.00044 0.00000 0.02711 0.02719 3.02129 D43 1.20259 0.00052 0.00000 0.01695 0.01680 1.21939 D44 2.71230 -0.00109 0.00000 0.01579 0.01490 2.72720 D45 0.97776 0.00062 0.00000 0.03114 0.03044 1.00820 D46 -0.81376 0.00070 0.00000 0.02098 0.02005 -0.79370 D47 1.38798 0.00074 0.00000 0.05088 0.05011 1.43810 D48 -0.80208 0.00048 0.00000 0.04542 0.04507 -0.75702 D49 -2.82712 0.00063 0.00000 0.04504 0.04426 -2.78285 D50 -0.58185 0.00127 0.00000 -0.00794 -0.00819 -0.59003 D51 2.66570 0.00208 0.00000 0.04463 0.04455 2.71025 D52 1.16591 0.00117 0.00000 0.03087 0.03070 1.19662 D53 -1.86973 0.00198 0.00000 0.08344 0.08345 -1.78628 D54 2.96223 -0.00060 0.00000 -0.01371 -0.01417 2.94807 D55 -0.07341 0.00021 0.00000 0.03886 0.03858 -0.03483 D56 1.12459 -0.00063 0.00000 -0.03210 -0.03268 1.09191 D57 -0.84326 -0.00016 0.00000 -0.01129 -0.01193 -0.85519 D58 -2.94244 -0.00018 0.00000 -0.01807 -0.01857 -2.96101 D59 -0.98756 -0.00068 0.00000 -0.03053 -0.03044 -1.01800 D60 -2.95541 -0.00022 0.00000 -0.00972 -0.00969 -2.96510 D61 1.22860 -0.00023 0.00000 -0.01650 -0.01633 1.21227 D62 -3.11241 -0.00036 0.00000 -0.01956 -0.02005 -3.13246 D63 1.20293 0.00011 0.00000 0.00124 0.00070 1.20363 D64 -0.89625 0.00009 0.00000 -0.00554 -0.00594 -0.90219 D65 -1.99214 0.00023 0.00000 0.04379 0.04399 -1.94815 D66 1.13768 0.00023 0.00000 0.05186 0.05184 1.18952 D67 -0.03968 0.00008 0.00000 0.03795 0.03807 -0.00161 D68 3.09014 0.00008 0.00000 0.04603 0.04592 3.13606 D69 2.59943 0.00203 0.00000 0.06716 0.06754 2.66697 D70 -0.55393 0.00203 0.00000 0.07524 0.07539 -0.47855 D71 -0.03626 0.00000 0.00000 0.01346 0.01399 -0.02226 D72 1.88308 -0.00124 0.00000 -0.03919 -0.03931 1.84376 D73 -1.81863 0.00085 0.00000 0.00758 0.00762 -1.81101 D74 -1.91711 0.00113 0.00000 0.04767 0.04818 -1.86893 D75 0.00222 -0.00012 0.00000 -0.00498 -0.00513 -0.00291 D76 2.58370 0.00197 0.00000 0.04179 0.04180 2.62550 D77 1.76655 -0.00083 0.00000 0.01259 0.01312 1.77966 D78 -2.59730 -0.00208 0.00000 -0.04005 -0.04019 -2.63749 D79 -0.01582 0.00001 0.00000 0.00671 0.00674 -0.00908 D80 0.06201 0.00000 0.00000 -0.05616 -0.05631 0.00570 D81 -3.07028 0.00000 0.00000 -0.06254 -0.06252 -3.13280 D82 -0.06067 -0.00007 0.00000 0.05312 0.05315 -0.00752 D83 1.52592 0.00070 0.00000 0.07739 0.07677 1.60269 D84 3.07430 0.00001 0.00000 0.05834 0.05832 3.13262 D85 2.00947 -0.00030 0.00000 -0.04874 -0.04839 1.96107 D86 0.03591 0.00011 0.00000 -0.02951 -0.02938 0.00652 D87 -2.58317 -0.00198 0.00000 -0.07379 -0.07400 -2.65716 D88 0.36132 0.00007 0.00000 0.01220 0.01268 0.37399 D89 -1.61224 0.00048 0.00000 0.03144 0.03169 -1.58055 D90 2.05187 -0.00162 0.00000 -0.01285 -0.01293 2.03894 D91 -1.12371 -0.00040 0.00000 -0.05536 -0.05496 -1.17868 D92 -3.09727 0.00001 0.00000 -0.03613 -0.03595 -3.13323 D93 0.56684 -0.00209 0.00000 -0.08042 -0.08057 0.48627 D94 -1.77366 -0.00034 0.00000 -0.03836 -0.03643 -1.81010 D95 0.12857 -0.00042 0.00000 -0.03402 -0.03410 0.09447 D96 2.48615 -0.00037 0.00000 -0.04053 -0.03923 2.44692 Item Value Threshold Converged? Maximum Force 0.002101 0.000450 NO RMS Force 0.000746 0.000300 NO Maximum Displacement 0.172485 0.001800 NO RMS Displacement 0.038933 0.001200 NO Predicted change in Energy=-1.517468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732997 -0.718566 1.016463 2 6 0 1.356545 -1.374580 -0.043130 3 6 0 2.561271 -0.773576 -0.681129 4 6 0 2.554340 0.748446 -0.682416 5 6 0 1.342674 1.337434 -0.046730 6 6 0 0.724388 0.678287 1.013221 7 6 0 -0.169488 -0.737834 -1.446181 8 6 0 0.463751 -1.195742 -2.712935 9 8 0 0.838669 -0.069492 -3.472789 10 6 0 0.480110 1.082931 -2.744692 11 6 0 -0.161718 0.671500 -1.466850 12 1 0 0.133312 -1.277253 1.749343 13 1 0 1.234763 -2.461954 -0.176654 14 1 0 3.459980 -1.139261 -0.109498 15 1 0 2.677151 -1.157718 -1.731173 16 1 0 3.450751 1.123605 -0.113640 17 1 0 2.663107 1.133479 -1.733021 18 1 0 1.204480 2.421907 -0.186214 19 1 0 0.117623 1.232696 1.743531 20 1 0 -0.902819 -1.367472 -0.936769 21 8 0 0.716432 -2.284037 -3.204406 22 8 0 0.748895 2.152855 -3.267025 23 1 0 -0.892131 1.324232 -0.983135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393522 0.000000 3 C 2.495482 1.489837 0.000000 4 C 2.890607 2.520048 1.522038 0.000000 5 C 2.393579 2.712052 2.518691 1.489677 0.000000 6 C 1.396883 2.393692 2.890133 2.495763 1.392929 7 C 2.622874 2.168588 2.836129 3.195560 2.924352 8 C 3.769430 2.820802 2.950602 3.503346 3.781287 9 O 4.537163 3.705943 3.355064 3.376200 3.737826 10 C 4.177994 3.755787 3.469314 2.944026 2.843903 11 C 2.983227 2.918655 3.181237 2.828114 2.173339 12 H 1.099485 2.172264 3.472157 3.984757 3.394853 13 H 2.171337 1.102289 2.205615 3.507670 3.803140 14 H 2.980135 2.117597 1.126128 2.170681 3.258978 15 H 3.394421 2.154187 1.124093 2.179090 3.293016 16 H 3.472307 3.260614 2.170832 1.125968 2.119950 17 H 3.836020 3.294418 2.180299 1.124210 2.151445 18 H 3.395776 3.802224 3.506698 2.206538 1.102104 19 H 2.171344 3.394845 3.984410 3.472364 2.171809 20 H 2.629085 2.429684 3.523916 4.061250 3.626420 21 O 4.501857 3.351197 3.471577 4.351355 4.845425 22 O 5.156896 4.817212 4.305294 3.451405 3.374579 23 H 3.288231 3.636446 4.051912 3.507153 2.423094 6 7 8 9 10 6 C 0.000000 7 C 2.975411 0.000000 8 C 4.179013 1.488400 0.000000 9 O 4.549343 2.360127 1.409390 0.000000 10 C 3.787521 2.328797 2.278953 1.409529 0.000000 11 C 2.633625 1.409507 2.330350 2.360855 1.487985 12 H 2.171493 3.254849 4.475239 5.406189 5.087936 13 H 3.396675 2.560510 2.937767 4.092098 4.441906 14 H 3.470942 3.888560 3.969693 4.396294 4.556535 15 H 3.836130 2.891518 2.421661 2.756352 3.297684 16 H 2.983485 4.283311 4.588886 4.419314 3.968475 17 H 3.392296 3.407005 3.350024 2.793296 2.406555 18 H 2.170102 3.668687 4.474414 4.140346 2.977143 19 H 1.099494 3.760277 5.086964 5.424536 4.505327 20 H 3.261194 1.092575 2.247614 3.339002 3.344481 21 O 5.154008 2.503388 1.220565 2.234095 3.406415 22 O 4.527191 3.537652 3.406086 2.233657 1.220579 23 H 2.648738 2.233549 3.343784 3.337141 2.245964 11 12 13 14 15 11 C 0.000000 12 H 3.772079 0.000000 13 H 3.665147 2.515190 0.000000 14 H 4.270591 3.813273 2.589520 0.000000 15 H 3.387489 4.312702 2.489587 1.800831 0.000000 16 H 3.884006 4.498914 4.215544 2.262888 2.901603 17 H 2.874700 4.933391 4.170081 2.904510 2.291240 18 H 2.563288 4.310170 4.883964 4.216050 4.167658 19 H 3.271011 2.510004 4.311097 4.497916 4.933440 20 H 2.233299 2.880435 2.518913 4.446400 3.673045 21 O 3.539131 5.088544 3.076947 4.291389 2.698783 22 O 2.502850 6.108071 5.575206 5.306409 4.127578 23 H 1.092493 3.909693 4.416933 5.076702 4.411282 16 17 18 19 20 16 H 0.000000 17 H 1.800798 0.000000 18 H 2.595494 2.486011 0.000000 19 H 3.817163 4.309958 2.513841 0.000000 20 H 5.082969 4.427708 4.400390 3.871199 0.000000 21 O 5.351762 4.199277 5.611914 6.099841 2.933299 22 O 4.278226 2.656408 3.125915 5.133310 4.533316 23 H 4.433610 3.638465 2.497149 2.909070 2.692125 21 22 23 21 O 0.000000 22 O 4.437452 0.000000 23 H 4.532232 2.931848 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291314 -0.733456 -0.653800 2 6 0 -1.349970 -1.361874 0.159136 3 6 0 -0.952429 -0.737511 1.452097 4 6 0 -0.978899 0.784092 1.427118 5 6 0 -1.395575 1.349408 0.113369 6 6 0 -2.313173 0.663036 -0.678563 7 6 0 0.294020 -0.708808 -1.095288 8 6 0 1.433526 -1.134753 -0.237715 9 8 0 2.091259 0.010270 0.254918 10 6 0 1.418382 1.144142 -0.243420 11 6 0 0.286088 0.700666 -1.100939 12 1 0 -2.892602 -1.312394 -1.369447 13 1 0 -1.175898 -2.447205 0.076689 14 1 0 -1.670394 -1.107482 2.236835 15 1 0 0.066350 -1.098608 1.760776 16 1 0 -1.707753 1.154817 2.201159 17 1 0 0.027069 1.191925 1.719606 18 1 0 -1.254040 2.435357 -0.010390 19 1 0 -2.931854 1.196906 -1.414160 20 1 0 -0.061971 -1.355130 -1.901053 21 8 0 1.891706 -2.210357 0.112893 22 8 0 1.862878 2.226989 0.102526 23 1 0 -0.069590 1.336949 -1.914682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200319 0.8815107 0.6758049 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5968798568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_exo_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002828 -0.000322 0.002386 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503579004937E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.86D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.54D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.02D-03 Max=5.08D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.08D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.13D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=3.13D-07 Max=3.59D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=7.41D-08 Max=1.30D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=2.01D-08 Max=3.22D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=4.24D-09 Max=4.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000440345 0.000055540 0.001082007 2 6 -0.000024932 -0.000300066 -0.000388174 3 6 -0.000016400 0.000047550 0.000011043 4 6 -0.000355352 0.000031877 -0.000063811 5 6 0.000040835 0.000274312 -0.000911871 6 6 0.000437297 -0.000130224 0.001355321 7 6 -0.000287557 -0.000518309 -0.000695803 8 6 0.000139063 -0.000194210 0.000042127 9 8 0.000715284 -0.000070020 0.000367719 10 6 0.000049824 0.000522778 -0.000207382 11 6 -0.000799305 0.000226243 -0.000446309 12 1 -0.000252335 0.000035736 -0.000146816 13 1 0.000002738 -0.000058091 -0.000047664 14 1 0.000027871 0.000046468 -0.000017091 15 1 -0.000005557 -0.000070195 0.000024048 16 1 -0.000083763 -0.000002399 0.000094008 17 1 0.000437463 -0.000082008 0.000042088 18 1 0.000191694 0.000137200 -0.000041078 19 1 -0.000290628 -0.000048898 -0.000174010 20 1 0.000151507 -0.000128344 0.000188371 21 8 -0.000340213 0.000062397 -0.000160897 22 8 -0.000296939 0.000059099 -0.000257766 23 1 0.000119059 0.000103566 0.000351939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001355321 RMS 0.000350342 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000998196 RMS 0.000156570 Search for a saddle point. Step number 12 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 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06570 0.00137 0.00349 0.00697 0.00728 Eigenvalues --- 0.01025 0.01153 0.01189 0.01658 0.01682 Eigenvalues --- 0.01892 0.02137 0.02274 0.02466 0.02580 Eigenvalues --- 0.02811 0.03216 0.03386 0.03509 0.03609 Eigenvalues --- 0.03737 0.03774 0.04200 0.04592 0.04947 Eigenvalues --- 0.04999 0.05796 0.06240 0.06475 0.07869 Eigenvalues --- 0.08400 0.08650 0.09809 0.11062 0.11089 Eigenvalues --- 0.11925 0.12499 0.15198 0.16110 0.22242 Eigenvalues --- 0.27448 0.29751 0.30465 0.31472 0.31734 Eigenvalues --- 0.33664 0.34442 0.35186 0.35466 0.36318 Eigenvalues --- 0.36840 0.37128 0.37489 0.37938 0.39011 Eigenvalues --- 0.39768 0.40750 0.49925 0.53290 0.59698 Eigenvalues --- 0.67402 1.17331 1.183081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R5 R14 R18 D78 R1 1 0.57099 0.53322 -0.14653 -0.13985 -0.12957 R2 R13 D76 D1 D38 1 0.12871 -0.12776 0.12655 -0.12126 -0.12062 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00552 -0.12957 0.00012 -0.06570 2 R2 0.01107 0.12871 -0.00011 0.00137 3 R3 0.00026 0.00057 0.00027 0.00349 4 R4 -0.00970 -0.01156 -0.00029 0.00697 5 R5 -0.50966 0.57099 -0.00058 0.00728 6 R6 -0.00172 -0.00215 0.00009 0.01025 7 R7 -0.00775 0.00553 -0.00005 0.01153 8 R8 0.00061 0.00091 -0.00013 0.01189 9 R9 0.00157 -0.00046 0.00029 0.01658 10 R10 -0.01276 -0.00976 0.00029 0.01682 11 R11 0.00059 0.00099 -0.00011 0.01892 12 R12 0.00388 0.00303 -0.00013 0.02137 13 R13 -0.01085 -0.12776 -0.00004 0.02274 14 R14 -0.52281 0.53322 0.00017 0.02466 15 R15 -0.00176 -0.00191 0.00026 0.02580 16 R16 0.00025 0.00039 0.00007 0.02811 17 R17 -0.00421 0.01112 -0.00008 0.03216 18 R18 -0.01893 -0.14653 -0.00003 0.03386 19 R19 -0.00338 -0.00687 -0.00016 0.03509 20 R20 0.00661 0.00379 0.00009 0.03609 21 R21 0.00019 -0.00436 0.00000 0.03737 22 R22 0.00643 0.00396 -0.00009 0.03774 23 R23 -0.00464 0.01153 0.00006 0.04200 24 R24 0.19134 0.07780 0.00001 0.04592 25 R25 0.00019 -0.00460 -0.00001 0.04947 26 R26 -0.00341 -0.00593 -0.00007 0.04999 27 A1 -0.00716 0.01732 -0.00019 0.05796 28 A2 0.00623 0.02233 0.00068 0.06240 29 A3 -0.00124 -0.03845 -0.00011 0.06475 30 A4 0.02889 0.03218 -0.00007 0.07869 31 A5 -0.21347 -0.04407 -0.00010 0.08400 32 A6 -0.02413 0.01668 -0.00019 0.08650 33 A7 0.13916 -0.05776 0.00002 0.09809 34 A8 0.00981 -0.00086 -0.00014 0.11062 35 A9 0.04219 -0.02044 -0.00010 0.11089 36 A10 -0.00630 0.01226 0.00010 0.11925 37 A11 0.00405 -0.01313 -0.00008 0.12499 38 A12 0.00111 0.00133 0.00011 0.15198 39 A13 0.00114 -0.01298 0.00004 0.16110 40 A14 0.00340 0.00828 0.00004 0.22242 41 A15 -0.00324 0.00288 -0.00021 0.27448 42 A16 -0.00344 0.02069 0.00017 0.29751 43 A17 0.00042 -0.01540 -0.00025 0.30465 44 A18 0.00150 0.00053 0.00017 0.31472 45 A19 0.00157 -0.02273 0.00029 0.31734 46 A20 0.00079 0.00398 0.00012 0.33664 47 A21 -0.00068 0.01167 -0.00009 0.34442 48 A22 0.03292 0.02887 0.00001 0.35186 49 A23 0.15627 -0.05567 -0.00010 0.35466 50 A24 0.01379 0.00094 -0.00005 0.36318 51 A25 -0.19936 -0.03692 0.00009 0.36840 52 A26 -0.03181 0.01731 0.00011 0.37128 53 A27 0.00911 -0.02973 -0.00011 0.37489 54 A28 -0.01232 0.01490 0.00019 0.37938 55 A29 0.00121 -0.03711 0.00015 0.39011 56 A30 0.00890 0.02279 -0.00069 0.39768 57 A31 -0.04686 -0.05404 -0.00038 0.40750 58 A32 0.06134 -0.01448 -0.00049 0.49925 59 A33 -0.05320 -0.06609 0.00022 0.53290 60 A34 0.00870 0.02146 -0.00026 0.59698 61 A35 -0.02931 0.01047 0.00118 0.67402 62 A36 0.03879 0.03692 0.00015 1.17331 63 A37 -0.00740 -0.01587 0.00008 1.18308 64 A38 0.00518 0.00742 0.000001000.00000 65 A39 0.00228 0.00845 0.000001000.00000 66 A40 -0.00075 -0.01271 0.000001000.00000 67 A41 -0.00354 -0.01868 0.000001000.00000 68 A42 -0.02467 -0.00121 0.000001000.00000 69 A43 0.00158 0.00821 0.000001000.00000 70 A44 0.02135 0.03777 0.000001000.00000 71 A45 0.00199 0.01048 0.000001000.00000 72 A46 0.01295 -0.02864 0.000001000.00000 73 A47 0.01213 -0.01170 0.000001000.00000 74 A48 -0.03562 -0.06023 0.000001000.00000 75 A49 -0.01626 -0.05188 0.000001000.00000 76 A50 0.00278 0.02548 0.000001000.00000 77 A51 0.03114 0.02741 0.000001000.00000 78 A52 -0.01514 0.01028 0.000001000.00000 79 A53 -0.17445 0.07109 0.000001000.00000 80 D1 -0.02745 -0.12126 0.000001000.00000 81 D2 -0.06707 -0.03312 0.000001000.00000 82 D3 0.01624 0.01500 0.000001000.00000 83 D4 -0.04278 -0.11645 0.000001000.00000 84 D5 -0.08241 -0.02831 0.000001000.00000 85 D6 0.00091 0.01981 0.000001000.00000 86 D7 -0.00047 0.00639 0.000001000.00000 87 D8 -0.01530 0.01269 0.000001000.00000 88 D9 0.01409 -0.00423 0.000001000.00000 89 D10 -0.00074 0.00207 0.000001000.00000 90 D11 0.02386 0.10858 0.000001000.00000 91 D12 0.02418 0.09080 0.000001000.00000 92 D13 0.02317 0.08762 0.000001000.00000 93 D14 -0.13664 0.02994 0.000001000.00000 94 D15 -0.13632 0.01216 0.000001000.00000 95 D16 -0.13734 0.00898 0.000001000.00000 96 D17 -0.00998 -0.02504 0.000001000.00000 97 D18 -0.00966 -0.04282 0.000001000.00000 98 D19 -0.01067 -0.04600 0.000001000.00000 99 D20 0.07906 -0.00247 0.000001000.00000 100 D21 0.07011 0.00005 0.000001000.00000 101 D22 0.03444 -0.00976 0.000001000.00000 102 D23 0.07723 -0.01675 0.000001000.00000 103 D24 0.06828 -0.01422 0.000001000.00000 104 D25 0.03261 -0.02404 0.000001000.00000 105 D26 0.02124 0.00393 0.000001000.00000 106 D27 0.01229 0.00645 0.000001000.00000 107 D28 -0.02338 -0.00336 0.000001000.00000 108 D29 0.00221 0.00849 0.000001000.00000 109 D30 0.00226 -0.01770 0.000001000.00000 110 D31 0.00254 -0.01223 0.000001000.00000 111 D32 0.00036 0.02630 0.000001000.00000 112 D33 0.00041 0.00010 0.000001000.00000 113 D34 0.00069 0.00557 0.000001000.00000 114 D35 0.00168 0.02561 0.000001000.00000 115 D36 0.00173 -0.00058 0.000001000.00000 116 D37 0.00201 0.00489 0.000001000.00000 117 D38 -0.02482 -0.12062 0.000001000.00000 118 D39 0.10756 -0.05055 0.000001000.00000 119 D40 0.00911 0.01325 0.000001000.00000 120 D41 -0.02429 -0.09842 0.000001000.00000 121 D42 0.10809 -0.02836 0.000001000.00000 122 D43 0.00964 0.03544 0.000001000.00000 123 D44 -0.02477 -0.10179 0.000001000.00000 124 D45 0.10762 -0.03172 0.000001000.00000 125 D46 0.00917 0.03208 0.000001000.00000 126 D47 0.09179 -0.01345 0.000001000.00000 127 D48 0.09457 -0.04315 0.000001000.00000 128 D49 0.09269 -0.02480 0.000001000.00000 129 D50 0.02819 0.11916 0.000001000.00000 130 D51 0.04381 0.11849 0.000001000.00000 131 D52 0.09675 0.03708 0.000001000.00000 132 D53 0.11238 0.03641 0.000001000.00000 133 D54 -0.01808 -0.01738 0.000001000.00000 134 D55 -0.00245 -0.01805 0.000001000.00000 135 D56 -0.08154 0.01004 0.000001000.00000 136 D57 -0.07384 0.01056 0.000001000.00000 137 D58 -0.05165 0.01645 0.000001000.00000 138 D59 -0.09517 -0.00302 0.000001000.00000 139 D60 -0.08747 -0.00250 0.000001000.00000 140 D61 -0.06528 0.00339 0.000001000.00000 141 D62 -0.02756 -0.00992 0.000001000.00000 142 D63 -0.01986 -0.00940 0.000001000.00000 143 D64 0.00233 -0.00351 0.000001000.00000 144 D65 -0.06504 0.00502 0.000001000.00000 145 D66 -0.04856 0.00498 0.000001000.00000 146 D67 -0.01423 -0.02564 0.000001000.00000 147 D68 0.00225 -0.02567 0.000001000.00000 148 D69 0.03249 0.11329 0.000001000.00000 149 D70 0.04897 0.11325 0.000001000.00000 150 D71 0.00797 0.00366 0.000001000.00000 151 D72 -0.02599 -0.05833 0.000001000.00000 152 D73 0.00462 0.06876 0.000001000.00000 153 D74 0.03209 0.06146 0.000001000.00000 154 D75 -0.00186 -0.00053 0.000001000.00000 155 D76 0.02875 0.12655 0.000001000.00000 156 D77 0.00653 -0.07786 0.000001000.00000 157 D78 -0.02743 -0.13985 0.000001000.00000 158 D79 0.00318 -0.01277 0.000001000.00000 159 D80 0.02507 0.04214 0.000001000.00000 160 D81 0.01204 0.04216 0.000001000.00000 161 D82 -0.02625 -0.04238 0.000001000.00000 162 D83 -0.01226 -0.00315 0.000001000.00000 163 D84 -0.00996 -0.03576 0.000001000.00000 164 D85 0.01720 -0.00236 0.000001000.00000 165 D86 0.01736 0.02651 0.000001000.00000 166 D87 -0.02704 -0.09749 0.000001000.00000 167 D88 0.03608 -0.01340 0.000001000.00000 168 D89 0.03624 0.01547 0.000001000.00000 169 D90 -0.00817 -0.10853 0.000001000.00000 170 D91 -0.00342 -0.01072 0.000001000.00000 171 D92 -0.00326 0.01814 0.000001000.00000 172 D93 -0.04767 -0.10585 0.000001000.00000 173 D94 -0.03301 -0.00588 0.000001000.00000 174 D95 -0.03718 -0.02401 0.000001000.00000 175 D96 -0.03541 -0.01457 0.000001000.00000 RFO step: Lambda0=2.190667863D-07 Lambda=-1.21251644D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01177634 RMS(Int)= 0.00009895 Iteration 2 RMS(Cart)= 0.00011043 RMS(Int)= 0.00004542 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63338 0.00073 0.00000 0.00157 0.00158 2.63496 R2 2.63973 0.00015 0.00000 -0.00021 -0.00017 2.63955 R3 2.07773 0.00002 0.00000 0.00001 0.00001 2.07773 R4 2.81538 0.00005 0.00000 -0.00013 -0.00015 2.81524 R5 4.09804 0.00042 0.00000 0.00347 0.00348 4.10152 R6 2.08303 0.00006 0.00000 -0.00007 -0.00007 2.08295 R7 2.87624 0.00010 0.00000 0.00007 0.00005 2.87629 R8 2.12807 0.00000 0.00000 0.00007 0.00007 2.12815 R9 2.12423 0.00000 0.00000 -0.00013 -0.00013 2.12409 R10 2.81508 -0.00007 0.00000 0.00014 0.00014 2.81522 R11 2.12777 -0.00002 0.00000 0.00037 0.00037 2.12815 R12 2.12445 0.00003 0.00000 -0.00036 -0.00033 2.12412 R13 2.63225 0.00100 0.00000 0.00268 0.00272 2.63497 R14 4.10701 0.00044 0.00000 -0.00544 -0.00551 4.10150 R15 2.08268 0.00012 0.00000 0.00026 0.00026 2.08294 R16 2.07774 0.00002 0.00000 -0.00001 -0.00001 2.07773 R17 2.81267 0.00003 0.00000 -0.00044 -0.00042 2.81225 R18 2.66358 0.00061 0.00000 0.00110 0.00104 2.66463 R19 2.06467 0.00006 0.00000 0.00000 0.00000 2.06467 R20 2.66336 0.00014 0.00000 0.00042 0.00047 2.66383 R21 2.30653 -0.00006 0.00000 -0.00005 -0.00005 2.30648 R22 2.66362 0.00016 0.00000 0.00017 0.00017 2.66380 R23 2.81188 0.00034 0.00000 0.00040 0.00034 2.81223 R24 4.54773 0.00008 0.00000 0.01697 0.01701 4.56474 R25 2.30656 0.00010 0.00000 -0.00008 -0.00008 2.30648 R26 2.06451 0.00014 0.00000 0.00016 0.00016 2.06468 A1 2.06206 -0.00007 0.00000 -0.00052 -0.00055 2.06151 A2 2.10794 0.00005 0.00000 -0.00014 -0.00014 2.10780 A3 2.10170 0.00000 0.00000 -0.00041 -0.00041 2.10128 A4 2.09156 -0.00014 0.00000 -0.00242 -0.00242 2.08914 A5 1.60965 0.00036 0.00000 0.00852 0.00853 1.61819 A6 2.10257 0.00003 0.00000 0.00029 0.00030 2.10287 A7 1.74520 -0.00019 0.00000 -0.00315 -0.00320 1.74200 A8 2.02129 0.00006 0.00000 0.00076 0.00074 2.02203 A9 1.70473 -0.00006 0.00000 -0.00211 -0.00208 1.70265 A10 1.98240 0.00017 0.00000 -0.00108 -0.00109 1.98131 A11 1.87230 -0.00008 0.00000 0.00067 0.00068 1.87298 A12 1.92360 -0.00003 0.00000 0.00055 0.00055 1.92414 A13 1.90582 -0.00002 0.00000 -0.00068 -0.00066 1.90516 A14 1.91921 -0.00006 0.00000 0.00106 0.00105 1.92026 A15 1.85556 0.00002 0.00000 -0.00053 -0.00053 1.85503 A16 1.98092 0.00005 0.00000 0.00032 0.00032 1.98123 A17 1.90618 0.00001 0.00000 -0.00104 -0.00102 1.90516 A18 1.92073 -0.00005 0.00000 -0.00036 -0.00047 1.92026 A19 1.87575 -0.00008 0.00000 -0.00272 -0.00274 1.87302 A20 1.91991 0.00011 0.00000 0.00417 0.00424 1.92415 A21 1.85556 -0.00006 0.00000 -0.00054 -0.00050 1.85506 A22 2.09285 -0.00014 0.00000 -0.00375 -0.00377 2.08908 A23 1.73456 -0.00010 0.00000 0.00702 0.00698 1.74154 A24 2.02310 0.00001 0.00000 -0.00095 -0.00096 2.02214 A25 1.61579 0.00029 0.00000 0.00293 0.00295 1.61874 A26 2.10167 0.00006 0.00000 0.00114 0.00113 2.10280 A27 1.70320 0.00000 0.00000 -0.00063 -0.00062 1.70258 A28 2.06262 -0.00006 0.00000 -0.00106 -0.00108 2.06154 A29 2.10144 -0.00002 0.00000 -0.00015 -0.00017 2.10127 A30 2.10806 0.00004 0.00000 -0.00024 -0.00026 2.10780 A31 1.73242 0.00006 0.00000 0.00511 0.00513 1.73755 A32 1.87464 -0.00002 0.00000 0.00058 0.00048 1.87513 A33 1.57225 -0.00007 0.00000 -0.00779 -0.00773 1.56451 A34 1.86794 -0.00003 0.00000 -0.00059 -0.00061 1.86732 A35 2.10027 0.00004 0.00000 0.00136 0.00139 2.10166 A36 2.19784 0.00001 0.00000 0.00093 0.00091 2.19876 A37 1.90306 -0.00001 0.00000 0.00027 0.00019 1.90325 A38 2.35334 0.00003 0.00000 0.00022 0.00025 2.35359 A39 2.02678 -0.00002 0.00000 -0.00046 -0.00043 2.02635 A40 1.88303 0.00022 0.00000 0.00060 0.00048 1.88350 A41 1.90420 -0.00015 0.00000 -0.00082 -0.00088 1.90332 A42 1.57437 -0.00017 0.00000 -0.03415 -0.03414 1.54023 A43 2.02596 0.00002 0.00000 0.00030 0.00048 2.02644 A44 1.60687 -0.00005 0.00000 0.00515 0.00506 1.61193 A45 2.35302 0.00014 0.00000 0.00052 0.00040 2.35342 A46 1.53252 0.00016 0.00000 0.02404 0.02408 1.55660 A47 1.87613 -0.00003 0.00000 -0.00083 -0.00090 1.87523 A48 1.74960 -0.00003 0.00000 -0.01106 -0.01108 1.73851 A49 1.56120 -0.00002 0.00000 0.00275 0.00279 1.56399 A50 1.86653 -0.00003 0.00000 0.00072 0.00071 1.86724 A51 2.19841 0.00002 0.00000 0.00039 0.00038 2.19880 A52 2.09834 0.00005 0.00000 0.00315 0.00314 2.10149 A53 1.87329 0.00006 0.00000 -0.00872 -0.00884 1.86445 D1 0.59336 0.00011 0.00000 0.00616 0.00616 0.59951 D2 -1.20180 0.00014 0.00000 0.00516 0.00522 -1.19658 D3 -2.95147 -0.00001 0.00000 0.00243 0.00243 -2.94903 D4 -2.70985 -0.00008 0.00000 -0.00137 -0.00139 -2.71123 D5 1.77818 -0.00005 0.00000 -0.00237 -0.00232 1.77586 D6 0.02852 -0.00021 0.00000 -0.00510 -0.00511 0.02341 D7 -0.00311 0.00001 0.00000 0.00300 0.00302 -0.00009 D8 2.98041 -0.00020 0.00000 -0.00735 -0.00736 2.97305 D9 -2.98369 0.00020 0.00000 0.01048 0.01051 -2.97318 D10 -0.00017 -0.00002 0.00000 0.00012 0.00012 -0.00004 D11 -0.56556 -0.00020 0.00000 -0.00787 -0.00790 -0.57345 D12 1.54212 -0.00018 0.00000 -0.00893 -0.00892 1.53319 D13 -2.72798 -0.00022 0.00000 -0.00890 -0.00889 -2.73687 D14 1.15230 0.00008 0.00000 -0.00034 -0.00039 1.15192 D15 -3.02321 0.00010 0.00000 -0.00140 -0.00142 -3.02462 D16 -1.01012 0.00006 0.00000 -0.00137 -0.00139 -1.01150 D17 2.96118 -0.00007 0.00000 -0.00425 -0.00428 2.95689 D18 -1.21434 -0.00005 0.00000 -0.00531 -0.00531 -1.21965 D19 0.79876 -0.00009 0.00000 -0.00528 -0.00528 0.79347 D20 2.99812 -0.00010 0.00000 -0.01784 -0.01790 2.98022 D21 1.05689 -0.00008 0.00000 -0.01940 -0.01944 1.03746 D22 -1.17677 -0.00006 0.00000 -0.01744 -0.01747 -1.19424 D23 0.88931 0.00000 0.00000 -0.01683 -0.01688 0.87243 D24 -1.05192 0.00001 0.00000 -0.01840 -0.01841 -1.07033 D25 2.99760 0.00003 0.00000 -0.01643 -0.01645 2.98115 D26 -1.17061 -0.00001 0.00000 -0.01627 -0.01631 -1.18692 D27 -3.11184 0.00000 0.00000 -0.01784 -0.01784 -3.12968 D28 0.93768 0.00002 0.00000 -0.01587 -0.01588 0.92180 D29 -0.00137 -0.00001 0.00000 0.00096 0.00098 -0.00039 D30 2.09102 -0.00006 0.00000 -0.00302 -0.00300 2.08803 D31 -2.16141 -0.00016 0.00000 -0.00448 -0.00446 -2.16587 D32 -2.09008 0.00000 0.00000 0.00128 0.00128 -2.08880 D33 0.00231 -0.00006 0.00000 -0.00269 -0.00270 -0.00038 D34 2.03306 -0.00015 0.00000 -0.00415 -0.00416 2.02891 D35 2.16343 0.00003 0.00000 0.00171 0.00171 2.16514 D36 -2.02736 -0.00003 0.00000 -0.00227 -0.00227 -2.02963 D37 0.00339 -0.00012 0.00000 -0.00373 -0.00373 -0.00034 D38 0.56671 0.00018 0.00000 0.00733 0.00732 0.57402 D39 -1.15229 -0.00006 0.00000 0.00056 0.00058 -1.15171 D40 -2.95420 -0.00001 0.00000 -0.00222 -0.00219 -2.95639 D41 -1.54289 0.00018 0.00000 0.01033 0.01029 -1.53260 D42 3.02129 -0.00006 0.00000 0.00356 0.00356 3.02485 D43 1.21939 0.00000 0.00000 0.00077 0.00078 1.22017 D44 2.72720 0.00024 0.00000 0.01030 0.01020 2.73739 D45 1.00820 0.00000 0.00000 0.00353 0.00346 1.01166 D46 -0.79370 0.00005 0.00000 0.00075 0.00069 -0.79302 D47 1.43810 0.00009 0.00000 0.01847 0.01843 1.45653 D48 -0.75702 -0.00003 0.00000 0.01534 0.01533 -0.74169 D49 -2.78285 0.00004 0.00000 0.01674 0.01669 -2.76616 D50 -0.59003 -0.00017 0.00000 -0.00957 -0.00957 -0.59960 D51 2.71025 0.00005 0.00000 0.00082 0.00085 2.71110 D52 1.19662 -0.00015 0.00000 -0.00027 -0.00033 1.19628 D53 -1.78628 0.00008 0.00000 0.01012 0.01008 -1.77620 D54 2.94807 0.00003 0.00000 0.00094 0.00091 2.94898 D55 -0.03483 0.00026 0.00000 0.01133 0.01132 -0.02351 D56 1.09191 -0.00008 0.00000 -0.01900 -0.01900 1.07291 D57 -0.85519 -0.00003 0.00000 -0.01499 -0.01499 -0.87018 D58 -2.96101 -0.00008 0.00000 -0.01770 -0.01770 -2.97871 D59 -1.01800 0.00002 0.00000 -0.01686 -0.01688 -1.03488 D60 -2.96510 0.00007 0.00000 -0.01285 -0.01287 -2.97797 D61 1.21227 0.00002 0.00000 -0.01557 -0.01558 1.19669 D62 -3.13246 -0.00010 0.00000 -0.01848 -0.01849 3.13224 D63 1.20363 -0.00004 0.00000 -0.01447 -0.01448 1.18915 D64 -0.90219 -0.00009 0.00000 -0.01718 -0.01719 -0.91938 D65 -1.94815 0.00014 0.00000 0.00915 0.00926 -1.93888 D66 1.18952 0.00014 0.00000 0.01583 0.01590 1.20542 D67 -0.00161 0.00012 0.00000 0.01162 0.01163 0.01002 D68 3.13606 0.00013 0.00000 0.01830 0.01827 -3.12886 D69 2.66697 0.00017 0.00000 0.01496 0.01498 2.68195 D70 -0.47855 0.00018 0.00000 0.02164 0.02162 -0.45693 D71 -0.02226 0.00009 0.00000 0.02080 0.02081 -0.00146 D72 1.84376 0.00003 0.00000 0.00829 0.00825 1.85202 D73 -1.81101 0.00013 0.00000 0.01765 0.01764 -1.79337 D74 -1.86893 0.00005 0.00000 0.01507 0.01509 -1.85384 D75 -0.00291 -0.00001 0.00000 0.00256 0.00254 -0.00037 D76 2.62550 0.00009 0.00000 0.01191 0.01193 2.63743 D77 1.77966 -0.00001 0.00000 0.01137 0.01137 1.79104 D78 -2.63749 -0.00007 0.00000 -0.00114 -0.00118 -2.63867 D79 -0.00908 0.00003 0.00000 0.00822 0.00821 -0.00087 D80 0.00570 -0.00019 0.00000 -0.02159 -0.02160 -0.01590 D81 -3.13280 -0.00020 0.00000 -0.02686 -0.02684 3.12355 D82 -0.00752 0.00018 0.00000 0.02321 0.02319 0.01567 D83 1.60269 0.00006 0.00000 0.01680 0.01674 1.61943 D84 3.13262 0.00016 0.00000 0.02684 0.02681 -3.12375 D85 1.96107 -0.00016 0.00000 -0.02107 -0.02110 1.93997 D86 0.00652 -0.00011 0.00000 -0.01595 -0.01592 -0.00940 D87 -2.65716 -0.00019 0.00000 -0.02374 -0.02377 -2.68093 D88 0.37399 0.00005 0.00000 0.01334 0.01333 0.38732 D89 -1.58055 0.00010 0.00000 0.01846 0.01851 -1.56205 D90 2.03894 0.00002 0.00000 0.01067 0.01066 2.04961 D91 -1.17868 -0.00013 0.00000 -0.02567 -0.02569 -1.20437 D92 -3.13323 -0.00008 0.00000 -0.02055 -0.02051 3.12945 D93 0.48627 -0.00016 0.00000 -0.02834 -0.02835 0.45792 D94 -1.81010 0.00004 0.00000 -0.02081 -0.02081 -1.83091 D95 0.09447 -0.00012 0.00000 -0.02289 -0.02293 0.07154 D96 2.44692 0.00002 0.00000 -0.02215 -0.02184 2.42508 Item Value Threshold Converged? Maximum Force 0.000998 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.063304 0.001800 NO RMS Displacement 0.011794 0.001200 NO Predicted change in Energy=-6.177376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735436 -0.712592 1.023546 2 6 0 1.352373 -1.375904 -0.036475 3 6 0 2.559593 -0.782108 -0.676323 4 6 0 2.554300 0.739903 -0.688119 5 6 0 1.342665 1.335022 -0.057933 6 6 0 0.730390 0.684147 1.012457 7 6 0 -0.165950 -0.742084 -1.452008 8 6 0 0.476547 -1.186181 -2.718756 9 8 0 0.858938 -0.051734 -3.462990 10 6 0 0.470638 1.093352 -2.738398 11 6 0 -0.169901 0.667917 -1.464290 12 1 0 0.132479 -1.265248 1.758317 13 1 0 1.225752 -2.463250 -0.165329 14 1 0 3.456767 -1.144106 -0.099880 15 1 0 2.677978 -1.174678 -1.722889 16 1 0 3.448681 1.117029 -0.117060 17 1 0 2.670366 1.117028 -1.740619 18 1 0 1.208109 2.419230 -0.203982 19 1 0 0.123377 1.244014 1.738374 20 1 0 -0.893815 -1.381635 -0.947126 21 8 0 0.726748 -2.268915 -3.223534 22 8 0 0.715396 2.168571 -3.261574 23 1 0 -0.901782 1.312110 -0.971241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394360 0.000000 3 C 2.494381 1.489759 0.000000 4 C 2.889256 2.519108 1.522065 0.000000 5 C 2.393961 2.711029 2.519039 1.489751 0.000000 6 C 1.396792 2.393936 2.889267 2.494336 1.394365 7 C 2.634717 2.170430 2.834055 3.190543 2.921255 8 C 3.781024 2.828020 2.945146 3.485734 3.766511 9 O 4.536628 3.706469 3.345323 3.346767 3.708301 10 C 4.181360 3.764979 3.483279 2.944523 2.829086 11 C 2.985761 2.921160 3.189608 2.833530 2.170420 12 H 1.099488 2.172939 3.471568 3.983829 3.394808 13 H 2.172242 1.102250 2.206011 3.506926 3.801588 14 H 2.975556 2.118071 1.126167 2.170245 3.258414 15 H 3.395571 2.154464 1.124022 2.179832 3.294501 16 H 3.465572 3.258177 2.170247 1.126166 2.118093 17 H 3.838238 3.294832 2.179842 1.124033 2.154470 18 H 3.396844 3.801567 3.506876 2.206073 1.102244 19 H 2.171152 3.394774 3.983852 3.471509 2.172939 20 H 2.643034 2.423774 3.515508 4.056785 3.629426 21 O 4.523263 3.368415 3.472491 4.338347 4.836191 22 O 5.163696 4.834285 4.334869 3.470639 3.369211 23 H 3.280103 3.630486 4.056334 3.514553 2.423262 6 7 8 9 10 6 C 0.000000 7 C 2.985154 0.000000 8 C 4.181449 1.488179 0.000000 9 O 4.537364 2.360303 1.409637 0.000000 10 C 3.782041 2.329993 2.279625 1.409621 0.000000 11 C 2.635349 1.410059 2.330077 2.360341 1.488166 12 H 2.171162 3.266335 4.490971 5.409474 5.088987 13 H 3.396861 2.560232 2.951645 4.101772 4.454245 14 H 3.465968 3.887666 3.967618 4.387767 4.570006 15 H 3.838026 2.889367 2.416233 2.756422 3.323788 16 H 2.975281 4.278310 4.572437 4.389536 3.967456 17 H 3.395632 3.403568 3.327816 2.759318 2.415559 18 H 2.172200 3.665994 4.456261 4.104719 2.953825 19 H 1.099487 3.769194 5.088869 5.410564 4.492747 20 H 3.278028 1.092574 2.248281 3.342208 3.346034 21 O 5.163740 2.503284 1.220538 2.233988 3.406726 22 O 4.524498 3.538815 3.406767 2.234038 1.220539 23 H 2.644500 2.234345 3.345903 3.342009 2.248163 11 12 13 14 15 11 C 0.000000 12 H 3.770113 0.000000 13 H 3.665972 2.516121 0.000000 14 H 4.277588 3.810310 2.592653 0.000000 15 H 3.401830 4.313532 2.489050 1.800446 0.000000 16 H 3.887270 4.493270 4.214515 2.261215 2.902515 17 H 2.888802 4.935449 4.169752 2.902271 2.291787 18 H 2.560154 4.310798 4.882664 4.214815 4.169385 19 H 3.267255 2.509358 4.310814 4.493749 4.935220 20 H 2.234317 2.895902 2.504728 4.438672 3.660921 21 O 3.538912 5.116575 3.104737 4.298304 2.693805 22 O 2.503187 6.109845 5.594726 5.337158 4.170923 23 H 1.092581 3.893965 4.407861 5.078309 4.423096 16 17 18 19 20 16 H 0.000000 17 H 1.800477 0.000000 18 H 2.592960 2.489011 0.000000 19 H 3.810040 4.313544 2.516053 0.000000 20 H 5.078346 4.424515 4.406464 3.891095 0.000000 21 O 5.340760 4.176277 5.597151 6.109440 2.931812 22 O 4.297040 2.690902 3.107164 5.119059 4.533232 23 H 4.437816 3.659268 2.503206 2.897861 2.693865 21 22 23 21 O 0.000000 22 O 4.437663 0.000000 23 H 4.533065 2.931623 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305844 -0.700919 -0.662480 2 6 0 -1.369114 -1.356025 0.136027 3 6 0 -0.964610 -0.759437 1.439806 4 6 0 -0.966506 0.762626 1.437998 5 6 0 -1.371998 1.355000 0.132614 6 6 0 -2.307289 0.695870 -0.664276 7 6 0 0.292341 -0.705374 -1.099686 8 6 0 1.425638 -1.139440 -0.238348 9 8 0 2.077322 0.000825 0.273687 10 6 0 1.424375 1.140185 -0.238711 11 6 0 0.291745 0.704685 -1.100179 12 1 0 -2.913725 -1.258774 -1.389221 13 1 0 -1.209102 -2.441816 0.033993 14 1 0 -1.690816 -1.128991 2.217177 15 1 0 0.046780 -1.142672 1.745821 16 1 0 -1.693929 1.132220 2.214211 17 1 0 0.043832 1.149112 1.743446 18 1 0 -1.214262 2.440842 0.027691 19 1 0 -2.916294 1.250581 -1.392480 20 1 0 -0.065987 -1.347690 -1.907615 21 8 0 1.886896 -2.218120 0.098406 22 8 0 1.884218 2.219542 0.097812 23 1 0 -0.066412 1.346174 -1.908849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200581 0.8809745 0.6754773 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5680875656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_exo_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.004842 0.000058 0.003635 Ang= -0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197695969E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.43D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.79D-08 Max=5.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.61D-09 Max=1.10D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.65D-09 Max=1.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000011324 0.000015682 0.000001094 2 6 -0.000000788 -0.000003474 0.000021156 3 6 0.000005780 -0.000010182 -0.000000365 4 6 0.000005200 0.000005667 -0.000004282 5 6 0.000001634 -0.000006053 0.000015363 6 6 0.000003001 -0.000004679 -0.000007707 7 6 -0.000014432 -0.000035309 -0.000014810 8 6 0.000008608 -0.000008123 0.000001357 9 8 0.000015198 0.000005827 -0.000013646 10 6 -0.000004307 0.000032876 -0.000008541 11 6 -0.000038746 0.000011779 0.000016730 12 1 0.000000241 0.000001384 -0.000000476 13 1 -0.000004544 -0.000000749 0.000002818 14 1 0.000000516 0.000001520 0.000000342 15 1 0.000000385 -0.000003352 0.000000289 16 1 -0.000000442 -0.000000262 -0.000001420 17 1 0.000011321 0.000003368 0.000012228 18 1 0.000005380 0.000002262 0.000000855 19 1 -0.000000390 -0.000001107 -0.000000559 20 1 0.000001734 -0.000006865 -0.000004137 21 8 -0.000008024 0.000012926 -0.000001418 22 8 -0.000002145 -0.000013471 -0.000024634 23 1 0.000003497 0.000000336 0.000009760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038746 RMS 0.000011001 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033089 RMS 0.000005842 Search for a saddle point. Step number 13 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 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06616 0.00139 0.00344 0.00695 0.00729 Eigenvalues --- 0.01005 0.01154 0.01195 0.01651 0.01682 Eigenvalues --- 0.01897 0.02137 0.02284 0.02469 0.02585 Eigenvalues --- 0.02815 0.03207 0.03396 0.03497 0.03619 Eigenvalues --- 0.03742 0.03777 0.04214 0.04603 0.04938 Eigenvalues --- 0.04993 0.05798 0.06147 0.06513 0.07865 Eigenvalues --- 0.08400 0.08642 0.09801 0.11045 0.11050 Eigenvalues --- 0.11905 0.12478 0.15194 0.16106 0.22244 Eigenvalues --- 0.27568 0.29704 0.30461 0.31469 0.31727 Eigenvalues --- 0.33665 0.34406 0.35180 0.35459 0.36307 Eigenvalues --- 0.36815 0.37107 0.37463 0.37909 0.38989 Eigenvalues --- 0.39713 0.40733 0.49860 0.53008 0.59618 Eigenvalues --- 0.67298 1.17330 1.183131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R5 R14 R18 D78 R1 1 0.57069 0.53584 -0.14700 -0.14085 -0.12989 R2 R13 D76 D1 D38 1 0.12888 -0.12858 0.12467 -0.11940 -0.11890 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00411 -0.12989 0.00002 -0.06616 2 R2 0.01064 0.12888 -0.00001 0.00139 3 R3 0.00022 0.00054 0.00001 0.00344 4 R4 -0.00980 -0.01116 0.00000 0.00695 5 R5 -0.51073 0.57069 -0.00001 0.00729 6 R6 -0.00161 -0.00217 0.00001 0.01005 7 R7 -0.00782 0.00548 0.00000 0.01154 8 R8 0.00056 0.00091 0.00000 0.01195 9 R9 0.00153 -0.00047 0.00001 0.01651 10 R10 -0.01164 -0.01021 0.00000 0.01682 11 R11 0.00057 0.00103 0.00001 0.01897 12 R12 0.00382 0.00303 0.00000 0.02137 13 R13 -0.01055 -0.12858 -0.00001 0.02284 14 R14 -0.52553 0.53584 0.00000 0.02469 15 R15 -0.00163 -0.00204 0.00000 0.02585 16 R16 0.00021 0.00047 0.00000 0.02815 17 R17 -0.00368 0.01120 0.00000 0.03207 18 R18 -0.01802 -0.14700 0.00000 0.03396 19 R19 -0.00318 -0.00687 0.00000 0.03497 20 R20 0.00704 0.00346 0.00000 0.03619 21 R21 0.00018 -0.00433 0.00000 0.03742 22 R22 0.00622 0.00378 0.00000 0.03777 23 R23 -0.00512 0.01168 0.00000 0.04214 24 R24 0.19224 0.07638 0.00000 0.04603 25 R25 0.00018 -0.00455 0.00000 0.04938 26 R26 -0.00320 -0.00590 0.00000 0.04993 27 A1 -0.00658 0.01659 0.00000 0.05798 28 A2 0.00574 0.02257 0.00001 0.06147 29 A3 -0.00139 -0.03813 0.00001 0.06513 30 A4 0.02791 0.03220 0.00000 0.07865 31 A5 -0.21111 -0.04188 0.00000 0.08400 32 A6 -0.02439 0.01723 0.00000 0.08642 33 A7 0.13880 -0.05876 0.00002 0.09801 34 A8 0.01025 -0.00127 0.00000 0.11045 35 A9 0.04270 -0.02105 0.00000 0.11050 36 A10 -0.00654 0.01304 0.00001 0.11905 37 A11 0.00423 -0.01355 -0.00001 0.12478 38 A12 0.00104 0.00117 0.00001 0.15194 39 A13 0.00122 -0.01315 0.00000 0.16106 40 A14 0.00343 0.00805 -0.00003 0.22244 41 A15 -0.00318 0.00301 -0.00002 0.27568 42 A16 -0.00335 0.01981 -0.00001 0.29704 43 A17 0.00080 -0.01506 -0.00001 0.30461 44 A18 -0.00015 0.00155 0.00001 0.31469 45 A19 0.00098 -0.02222 0.00001 0.31727 46 A20 0.00232 0.00347 0.00001 0.33665 47 A21 -0.00040 0.01111 -0.00001 0.34406 48 A22 0.03233 0.02968 0.00000 0.35180 49 A23 0.15665 -0.05684 -0.00001 0.35459 50 A24 0.01334 0.00188 0.00000 0.36307 51 A25 -0.19792 -0.03529 0.00000 0.36815 52 A26 -0.03134 0.01681 0.00001 0.37107 53 A27 0.00970 -0.03036 0.00000 0.37463 54 A28 -0.01306 0.01555 0.00002 0.37909 55 A29 0.00168 -0.03735 0.00000 0.38989 56 A30 0.00901 0.02236 0.00000 0.39713 57 A31 -0.04468 -0.05299 0.00000 0.40733 58 A32 0.06115 -0.01429 -0.00001 0.49860 59 A33 -0.05282 -0.06646 -0.00001 0.53008 60 A34 0.00787 0.02196 0.00003 0.59618 61 A35 -0.02943 0.01014 0.00002 0.67298 62 A36 0.03859 0.03592 0.00001 1.17330 63 A37 -0.00697 -0.01584 -0.00001 1.18313 64 A38 0.00488 0.00714 0.000001000.00000 65 A39 0.00206 0.00870 0.000001000.00000 66 A40 -0.00055 -0.01240 0.000001000.00000 67 A41 -0.00337 -0.01811 0.000001000.00000 68 A42 -0.02585 -0.00111 0.000001000.00000 69 A43 0.00213 0.00800 0.000001000.00000 70 A44 0.02030 0.03811 0.000001000.00000 71 A45 0.00120 0.01010 0.000001000.00000 72 A46 0.01488 -0.02857 0.000001000.00000 73 A47 0.01213 -0.01199 0.000001000.00000 74 A48 -0.03644 -0.06019 0.000001000.00000 75 A49 -0.01423 -0.05128 0.000001000.00000 76 A50 0.00346 0.02516 0.000001000.00000 77 A51 0.02994 0.02742 0.000001000.00000 78 A52 -0.01577 0.00930 0.000001000.00000 79 A53 -0.17492 0.07117 0.000001000.00000 80 D1 -0.02533 -0.11940 0.000001000.00000 81 D2 -0.06622 -0.03175 0.000001000.00000 82 D3 0.01579 0.01564 0.000001000.00000 83 D4 -0.04038 -0.11629 0.000001000.00000 84 D5 -0.08128 -0.02865 0.000001000.00000 85 D6 0.00073 0.01875 0.000001000.00000 86 D7 -0.00014 0.00523 0.000001000.00000 87 D8 -0.01500 0.01126 0.000001000.00000 88 D9 0.01413 -0.00395 0.000001000.00000 89 D10 -0.00073 0.00207 0.000001000.00000 90 D11 0.02166 0.10753 0.000001000.00000 91 D12 0.02205 0.08976 0.000001000.00000 92 D13 0.02117 0.08640 0.000001000.00000 93 D14 -0.13645 0.03106 0.000001000.00000 94 D15 -0.13606 0.01329 0.000001000.00000 95 D16 -0.13694 0.00993 0.000001000.00000 96 D17 -0.00950 -0.02520 0.000001000.00000 97 D18 -0.00910 -0.04298 0.000001000.00000 98 D19 -0.00998 -0.04633 0.000001000.00000 99 D20 0.07835 -0.00372 0.000001000.00000 100 D21 0.06922 -0.00200 0.000001000.00000 101 D22 0.03407 -0.01110 0.000001000.00000 102 D23 0.07618 -0.01789 0.000001000.00000 103 D24 0.06704 -0.01618 0.000001000.00000 104 D25 0.03190 -0.02527 0.000001000.00000 105 D26 0.02051 0.00326 0.000001000.00000 106 D27 0.01138 0.00498 0.000001000.00000 107 D28 -0.02377 -0.00412 0.000001000.00000 108 D29 0.00269 0.00790 0.000001000.00000 109 D30 0.00232 -0.01798 0.000001000.00000 110 D31 0.00220 -0.01240 0.000001000.00000 111 D32 0.00071 0.02583 0.000001000.00000 112 D33 0.00033 -0.00004 0.000001000.00000 113 D34 0.00022 0.00553 0.000001000.00000 114 D35 0.00189 0.02524 0.000001000.00000 115 D36 0.00152 -0.00064 0.000001000.00000 116 D37 0.00141 0.00493 0.000001000.00000 117 D38 -0.02267 -0.11890 0.000001000.00000 118 D39 0.10791 -0.05071 0.000001000.00000 119 D40 0.00838 0.01429 0.000001000.00000 120 D41 -0.02227 -0.09694 0.000001000.00000 121 D42 0.10832 -0.02875 0.000001000.00000 122 D43 0.00878 0.03625 0.000001000.00000 123 D44 -0.02354 -0.09956 0.000001000.00000 124 D45 0.10705 -0.03137 0.000001000.00000 125 D46 0.00751 0.03363 0.000001000.00000 126 D47 0.09240 -0.01435 0.000001000.00000 127 D48 0.09514 -0.04341 0.000001000.00000 128 D49 0.09304 -0.02510 0.000001000.00000 129 D50 0.02579 0.11812 0.000001000.00000 130 D51 0.04146 0.11808 0.000001000.00000 131 D52 0.09615 0.03619 0.000001000.00000 132 D53 0.11182 0.03615 0.000001000.00000 133 D54 -0.01762 -0.01815 0.000001000.00000 134 D55 -0.00195 -0.01819 0.000001000.00000 135 D56 -0.08248 0.00925 0.000001000.00000 136 D57 -0.07524 0.00972 0.000001000.00000 137 D58 -0.05304 0.01575 0.000001000.00000 138 D59 -0.09514 -0.00413 0.000001000.00000 139 D60 -0.08791 -0.00366 0.000001000.00000 140 D61 -0.06571 0.00236 0.000001000.00000 141 D62 -0.02812 -0.01060 0.000001000.00000 142 D63 -0.02088 -0.01013 0.000001000.00000 143 D64 0.00132 -0.00410 0.000001000.00000 144 D65 -0.06472 0.00566 0.000001000.00000 145 D66 -0.04794 0.00489 0.000001000.00000 146 D67 -0.01346 -0.02422 0.000001000.00000 147 D68 0.00332 -0.02499 0.000001000.00000 148 D69 0.03125 0.11393 0.000001000.00000 149 D70 0.04803 0.11317 0.000001000.00000 150 D71 0.01081 0.00377 0.000001000.00000 151 D72 -0.02380 -0.05841 0.000001000.00000 152 D73 0.00528 0.06832 0.000001000.00000 153 D74 0.03280 0.06012 0.000001000.00000 154 D75 -0.00180 -0.00206 0.000001000.00000 155 D76 0.02728 0.12467 0.000001000.00000 156 D77 0.00924 -0.07867 0.000001000.00000 157 D78 -0.02536 -0.14085 0.000001000.00000 158 D79 0.00372 -0.01413 0.000001000.00000 159 D80 0.02382 0.04181 0.000001000.00000 160 D81 0.01059 0.04242 0.000001000.00000 161 D82 -0.02491 -0.04311 0.000001000.00000 162 D83 -0.01227 -0.00282 0.000001000.00000 163 D84 -0.00848 -0.03557 0.000001000.00000 164 D85 0.01631 -0.00154 0.000001000.00000 165 D86 0.01648 0.02771 0.000001000.00000 166 D87 -0.02607 -0.09642 0.000001000.00000 167 D88 0.03679 -0.01287 0.000001000.00000 168 D89 0.03697 0.01639 0.000001000.00000 169 D90 -0.00558 -0.10775 0.000001000.00000 170 D91 -0.00450 -0.01111 0.000001000.00000 171 D92 -0.00432 0.01815 0.000001000.00000 172 D93 -0.04687 -0.10599 0.000001000.00000 173 D94 -0.03291 -0.00719 0.000001000.00000 174 D95 -0.03750 -0.02605 0.000001000.00000 175 D96 -0.03522 -0.01640 0.000001000.00000 RFO step: Lambda0=4.487009791D-09 Lambda=-1.67779730D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079763 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63496 0.00000 0.00000 0.00003 0.00003 2.63499 R2 2.63955 -0.00001 0.00000 -0.00006 -0.00006 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.81524 0.00000 0.00000 0.00001 0.00001 2.81524 R5 4.10152 0.00002 0.00000 -0.00006 -0.00006 4.10145 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 2.87629 0.00001 0.00000 0.00003 0.00003 2.87632 R8 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R9 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12409 R10 2.81522 0.00000 0.00000 0.00002 0.00002 2.81524 R11 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R12 2.12412 0.00000 0.00000 -0.00003 -0.00003 2.12409 R13 2.63497 -0.00001 0.00000 0.00002 0.00002 2.63499 R14 4.10150 0.00001 0.00000 -0.00005 -0.00005 4.10145 R15 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R16 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R17 2.81225 0.00001 0.00000 0.00002 0.00002 2.81227 R18 2.66463 0.00003 0.00000 0.00010 0.00010 2.66472 R19 2.06467 0.00000 0.00000 0.00001 0.00001 2.06467 R20 2.66383 0.00001 0.00000 -0.00001 -0.00001 2.66382 R21 2.30648 -0.00001 0.00000 -0.00001 -0.00001 2.30648 R22 2.66380 0.00001 0.00000 0.00002 0.00002 2.66382 R23 2.81223 0.00003 0.00000 0.00005 0.00005 2.81227 R24 4.56474 0.00002 0.00000 0.00128 0.00128 4.56603 R25 2.30648 0.00000 0.00000 -0.00001 -0.00001 2.30648 R26 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 A1 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A2 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10780 A3 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A4 2.08914 0.00000 0.00000 -0.00007 -0.00007 2.08907 A5 1.61819 0.00000 0.00000 0.00034 0.00034 1.61852 A6 2.10287 0.00000 0.00000 -0.00006 -0.00006 2.10281 A7 1.74200 0.00000 0.00000 -0.00016 -0.00016 1.74184 A8 2.02203 0.00000 0.00000 0.00006 0.00006 2.02209 A9 1.70265 0.00000 0.00000 -0.00002 -0.00002 1.70263 A10 1.98131 0.00000 0.00000 -0.00006 -0.00006 1.98125 A11 1.87298 0.00000 0.00000 0.00002 0.00002 1.87300 A12 1.92414 0.00000 0.00000 0.00001 0.00001 1.92416 A13 1.90516 0.00000 0.00000 -0.00002 -0.00002 1.90514 A14 1.92026 0.00000 0.00000 0.00005 0.00005 1.92031 A15 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A16 1.98123 0.00000 0.00000 0.00002 0.00002 1.98125 A17 1.90516 0.00000 0.00000 -0.00003 -0.00003 1.90514 A18 1.92026 0.00000 0.00000 0.00005 0.00005 1.92031 A19 1.87302 0.00000 0.00000 -0.00002 -0.00002 1.87300 A20 1.92415 0.00000 0.00000 0.00001 0.00001 1.92416 A21 1.85506 0.00000 0.00000 -0.00003 -0.00003 1.85503 A22 2.08908 0.00000 0.00000 -0.00001 -0.00001 2.08907 A23 1.74154 0.00000 0.00000 0.00029 0.00029 1.74184 A24 2.02214 0.00000 0.00000 -0.00005 -0.00005 2.02209 A25 1.61874 0.00000 0.00000 -0.00022 -0.00022 1.61852 A26 2.10280 0.00000 0.00000 0.00001 0.00001 2.10281 A27 1.70258 0.00000 0.00000 0.00005 0.00005 1.70263 A28 2.06154 0.00000 0.00000 -0.00002 -0.00002 2.06152 A29 2.10127 0.00000 0.00000 0.00002 0.00002 2.10129 A30 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A31 1.73755 0.00001 0.00000 0.00060 0.00060 1.73816 A32 1.87513 -0.00001 0.00000 0.00004 0.00004 1.87516 A33 1.56451 0.00000 0.00000 -0.00028 -0.00028 1.56423 A34 1.86732 0.00000 0.00000 -0.00006 -0.00006 1.86726 A35 2.10166 0.00000 0.00000 -0.00011 -0.00011 2.10155 A36 2.19876 0.00000 0.00000 0.00002 0.00002 2.19878 A37 1.90325 0.00001 0.00000 0.00005 0.00005 1.90330 A38 2.35359 0.00000 0.00000 -0.00001 -0.00001 2.35357 A39 2.02635 -0.00001 0.00000 -0.00004 -0.00004 2.02631 A40 1.88350 0.00000 0.00000 0.00001 0.00001 1.88351 A41 1.90332 0.00000 0.00000 -0.00003 -0.00003 1.90330 A42 1.54023 0.00000 0.00000 -0.00150 -0.00150 1.53873 A43 2.02644 -0.00002 0.00000 -0.00013 -0.00013 2.02631 A44 1.61193 -0.00001 0.00000 -0.00015 -0.00015 1.61178 A45 2.35342 0.00002 0.00000 0.00015 0.00015 2.35357 A46 1.55660 0.00001 0.00000 0.00138 0.00138 1.55799 A47 1.87523 0.00000 0.00000 -0.00007 -0.00007 1.87516 A48 1.73851 0.00000 0.00000 -0.00035 -0.00035 1.73816 A49 1.56399 0.00000 0.00000 0.00023 0.00023 1.56423 A50 1.86724 0.00000 0.00000 0.00002 0.00003 1.86726 A51 2.19880 0.00000 0.00000 -0.00002 -0.00002 2.19878 A52 2.10149 0.00000 0.00000 0.00007 0.00007 2.10155 A53 1.86445 0.00001 0.00000 -0.00008 -0.00008 1.86438 D1 0.59951 0.00000 0.00000 0.00017 0.00017 0.59968 D2 -1.19658 0.00000 0.00000 0.00016 0.00016 -1.19642 D3 -2.94903 0.00000 0.00000 -0.00001 -0.00001 -2.94904 D4 -2.71123 0.00000 0.00000 0.00019 0.00019 -2.71104 D5 1.77586 0.00000 0.00000 0.00019 0.00019 1.77604 D6 0.02341 0.00000 0.00000 0.00001 0.00001 0.02342 D7 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D8 2.97305 0.00000 0.00000 0.00007 0.00007 2.97312 D9 -2.97318 0.00000 0.00000 0.00007 0.00007 -2.97312 D10 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D11 -0.57345 0.00000 0.00000 -0.00040 -0.00040 -0.57385 D12 1.53319 0.00000 0.00000 -0.00045 -0.00045 1.53275 D13 -2.73687 0.00000 0.00000 -0.00043 -0.00043 -2.73729 D14 1.15192 0.00000 0.00000 -0.00011 -0.00011 1.15180 D15 -3.02462 0.00000 0.00000 -0.00017 -0.00017 -3.02479 D16 -1.01150 0.00000 0.00000 -0.00014 -0.00014 -1.01165 D17 2.95689 0.00000 0.00000 -0.00020 -0.00020 2.95669 D18 -1.21965 0.00000 0.00000 -0.00026 -0.00026 -1.21990 D19 0.79347 0.00000 0.00000 -0.00023 -0.00023 0.79324 D20 2.98022 -0.00001 0.00000 -0.00111 -0.00111 2.97911 D21 1.03746 -0.00001 0.00000 -0.00130 -0.00130 1.03616 D22 -1.19424 -0.00001 0.00000 -0.00122 -0.00122 -1.19547 D23 0.87243 -0.00001 0.00000 -0.00109 -0.00109 0.87134 D24 -1.07033 -0.00001 0.00000 -0.00128 -0.00128 -1.07161 D25 2.98115 0.00000 0.00000 -0.00120 -0.00120 2.97995 D26 -1.18692 -0.00001 0.00000 -0.00111 -0.00111 -1.18803 D27 -3.12968 0.00000 0.00000 -0.00130 -0.00130 -3.13098 D28 0.92180 0.00000 0.00000 -0.00122 -0.00122 0.92058 D29 -0.00039 0.00000 0.00000 0.00039 0.00039 0.00000 D30 2.08803 0.00000 0.00000 0.00035 0.00035 2.08838 D31 -2.16587 0.00000 0.00000 0.00033 0.00033 -2.16554 D32 -2.08880 0.00000 0.00000 0.00041 0.00041 -2.08838 D33 -0.00038 0.00000 0.00000 0.00038 0.00038 0.00000 D34 2.02891 0.00000 0.00000 0.00036 0.00036 2.02927 D35 2.16514 0.00000 0.00000 0.00040 0.00040 2.16554 D36 -2.02963 0.00000 0.00000 0.00036 0.00036 -2.02927 D37 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D38 0.57402 0.00000 0.00000 -0.00017 -0.00017 0.57385 D39 -1.15171 0.00000 0.00000 -0.00009 -0.00009 -1.15180 D40 -2.95639 0.00000 0.00000 -0.00030 -0.00030 -2.95669 D41 -1.53260 0.00000 0.00000 -0.00014 -0.00014 -1.53274 D42 3.02485 0.00000 0.00000 -0.00006 -0.00006 3.02479 D43 1.22017 0.00000 0.00000 -0.00026 -0.00026 1.21991 D44 2.73739 0.00000 0.00000 -0.00010 -0.00010 2.73730 D45 1.01166 0.00000 0.00000 -0.00001 -0.00001 1.01165 D46 -0.79302 0.00000 0.00000 -0.00022 -0.00022 -0.79324 D47 1.45653 0.00000 0.00000 0.00102 0.00102 1.45754 D48 -0.74169 0.00000 0.00000 0.00095 0.00095 -0.74073 D49 -2.76616 0.00000 0.00000 0.00099 0.00099 -2.76517 D50 -0.59960 0.00000 0.00000 -0.00008 -0.00008 -0.59968 D51 2.71110 0.00000 0.00000 -0.00006 -0.00006 2.71104 D52 1.19628 0.00000 0.00000 0.00013 0.00013 1.19642 D53 -1.77620 0.00000 0.00000 0.00015 0.00015 -1.77605 D54 2.94898 0.00000 0.00000 0.00007 0.00007 2.94904 D55 -0.02351 0.00000 0.00000 0.00009 0.00009 -0.02342 D56 1.07291 0.00000 0.00000 -0.00129 -0.00129 1.07162 D57 -0.87018 0.00000 0.00000 -0.00115 -0.00115 -0.87133 D58 -2.97871 0.00000 0.00000 -0.00123 -0.00123 -2.97994 D59 -1.03488 0.00000 0.00000 -0.00127 -0.00127 -1.03615 D60 -2.97797 0.00000 0.00000 -0.00114 -0.00114 -2.97910 D61 1.19669 0.00000 0.00000 -0.00122 -0.00122 1.19547 D62 3.13224 0.00000 0.00000 -0.00125 -0.00125 3.13099 D63 1.18915 0.00000 0.00000 -0.00112 -0.00112 1.18804 D64 -0.91938 0.00000 0.00000 -0.00120 -0.00120 -0.92057 D65 -1.93888 0.00001 0.00000 -0.00036 -0.00036 -1.93924 D66 1.20542 0.00001 0.00000 -0.00015 -0.00015 1.20527 D67 0.01002 0.00000 0.00000 -0.00010 -0.00010 0.00992 D68 -3.12886 0.00000 0.00000 0.00011 0.00011 -3.12875 D69 2.68195 0.00000 0.00000 -0.00036 -0.00036 2.68159 D70 -0.45693 0.00000 0.00000 -0.00016 -0.00016 -0.45709 D71 -0.00146 0.00001 0.00000 0.00145 0.00145 0.00000 D72 1.85202 0.00000 0.00000 0.00104 0.00104 1.85305 D73 -1.79337 0.00001 0.00000 0.00121 0.00121 -1.79216 D74 -1.85384 0.00000 0.00000 0.00078 0.00078 -1.85306 D75 -0.00037 0.00000 0.00000 0.00037 0.00037 0.00000 D76 2.63743 0.00000 0.00000 0.00054 0.00054 2.63797 D77 1.79104 0.00000 0.00000 0.00112 0.00112 1.79215 D78 -2.63867 0.00000 0.00000 0.00070 0.00070 -2.63797 D79 -0.00087 0.00000 0.00000 0.00087 0.00087 0.00000 D80 -0.01590 0.00000 0.00000 -0.00023 -0.00023 -0.01613 D81 3.12355 0.00000 0.00000 -0.00039 -0.00039 3.12316 D82 0.01567 0.00000 0.00000 0.00046 0.00046 0.01613 D83 1.61943 -0.00001 0.00000 -0.00021 -0.00021 1.61922 D84 -3.12375 0.00000 0.00000 0.00060 0.00060 -3.12316 D85 1.93997 0.00000 0.00000 -0.00073 -0.00073 1.93924 D86 -0.00940 0.00000 0.00000 -0.00052 -0.00052 -0.00992 D87 -2.68093 0.00000 0.00000 -0.00065 -0.00065 -2.68158 D88 0.38732 0.00000 0.00000 0.00092 0.00091 0.38824 D89 -1.56205 0.00000 0.00000 0.00112 0.00112 -1.56093 D90 2.04961 0.00000 0.00000 0.00099 0.00099 2.05060 D91 -1.20437 -0.00001 0.00000 -0.00090 -0.00090 -1.20527 D92 3.12945 0.00000 0.00000 -0.00070 -0.00070 3.12875 D93 0.45792 0.00000 0.00000 -0.00083 -0.00083 0.45709 D94 -1.83091 0.00000 0.00000 -0.00140 -0.00140 -1.83231 D95 0.07154 0.00000 0.00000 -0.00147 -0.00147 0.07006 D96 2.42508 0.00002 0.00000 -0.00126 -0.00126 2.42381 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004190 0.001800 NO RMS Displacement 0.000798 0.001200 YES Predicted change in Energy=-8.164636D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735297 -0.712167 1.023810 2 6 0 1.352092 -1.375997 -0.035991 3 6 0 2.559584 -0.782731 -0.675829 4 6 0 2.554444 0.739289 -0.688421 5 6 0 1.342936 1.334892 -0.058420 6 6 0 0.730579 0.684538 1.012254 7 6 0 -0.165505 -0.742372 -1.452338 8 6 0 0.477356 -1.185467 -2.719266 9 8 0 0.859027 -0.050470 -3.463024 10 6 0 0.469664 1.094079 -2.738130 11 6 0 -0.170264 0.667683 -1.464007 12 1 0 0.132220 -1.264439 1.758771 13 1 0 1.225183 -2.463358 -0.164418 14 1 0 3.456551 -1.144492 -0.098915 15 1 0 2.678231 -1.175908 -1.722133 16 1 0 3.448914 1.116596 -0.117620 17 1 0 2.670493 1.115894 -1.741093 18 1 0 1.208693 2.419097 -0.204813 19 1 0 0.123745 1.244808 1.738010 20 1 0 -0.893197 -1.382585 -0.948037 21 8 0 0.728152 -2.267808 -3.224583 22 8 0 0.713179 2.169577 -3.261303 23 1 0 -0.902290 1.311228 -0.970332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394376 0.000000 3 C 2.494349 1.489763 0.000000 4 C 2.889249 2.519078 1.522081 0.000000 5 C 2.393930 2.710998 2.519077 1.489763 0.000000 6 C 1.396761 2.393930 2.889249 2.494349 1.394376 7 C 2.635083 2.170396 2.833849 3.190142 2.921203 8 C 3.781688 2.828680 2.945081 3.484725 3.765839 9 O 4.537051 3.707383 3.346125 3.346129 3.707388 10 C 4.181540 3.765834 3.484718 2.945079 2.828682 11 C 2.985508 2.921203 3.190140 2.833848 2.170396 12 H 1.099487 2.172948 3.471515 3.983823 3.394781 13 H 2.172220 1.102249 2.206054 3.506916 3.801553 14 H 2.975338 2.118089 1.126166 2.170241 3.258274 15 H 3.395623 2.154473 1.124018 2.179877 3.294703 16 H 3.465683 3.258274 2.170241 1.126166 2.118089 17 H 3.838161 3.294704 2.179877 1.124018 2.154473 18 H 3.396827 3.801553 3.506916 2.206054 1.102249 19 H 2.171136 3.394781 3.983823 3.471515 2.172948 20 H 2.643791 2.423467 3.515055 4.056596 3.629930 21 O 4.524258 3.369235 3.472138 4.337060 4.835493 22 O 5.164023 4.835488 4.337050 3.472132 3.369237 23 H 3.279088 3.629932 4.056595 3.515053 2.423465 6 7 8 9 10 6 C 0.000000 7 C 2.985507 0.000000 8 C 4.181541 1.488191 0.000000 9 O 4.537053 2.360350 1.409634 0.000000 10 C 3.781690 2.330075 2.279637 1.409634 0.000000 11 C 2.635085 1.410111 2.330075 2.360350 1.488191 12 H 2.171136 3.266866 4.492012 5.410093 5.089065 13 H 3.396827 2.560185 2.952880 4.103280 4.455352 14 H 3.465684 3.887511 3.967810 4.388763 4.571449 15 H 3.838161 2.889218 2.416240 2.758046 3.326088 16 H 2.975338 4.277996 4.571456 4.388768 3.967809 17 H 3.395623 3.402854 3.326099 2.758053 2.416238 18 H 2.172220 3.666009 4.455357 4.103287 2.952885 19 H 1.099487 3.769730 5.089065 5.410096 4.492016 20 H 3.279083 1.092578 2.248226 3.342151 3.345995 21 O 5.164024 2.503284 1.220535 2.233958 3.406719 22 O 4.524261 3.538910 3.406719 2.233958 1.220535 23 H 2.643795 2.234380 3.345994 3.342151 2.248226 11 12 13 14 15 11 C 0.000000 12 H 3.769733 0.000000 13 H 3.666009 2.516074 0.000000 14 H 4.277995 3.810060 2.592817 0.000000 15 H 3.402849 4.313549 2.489047 1.800445 0.000000 16 H 3.887509 4.493398 4.214646 2.261178 2.902410 17 H 2.889216 4.935368 4.169637 2.902410 2.291894 18 H 2.560184 4.310788 4.882650 4.214646 4.169636 19 H 3.266868 2.509347 4.310788 4.493400 4.935368 20 H 2.234380 2.896938 2.503929 4.438242 3.660196 21 O 3.538910 5.118174 3.106428 4.298348 2.693030 22 O 2.503284 6.109920 5.596153 5.339461 4.174056 23 H 1.092578 3.892591 4.407169 5.078328 4.423933 16 17 18 19 20 16 H 0.000000 17 H 1.800446 0.000000 18 H 2.592817 2.489046 0.000000 19 H 3.810059 4.313549 2.516074 0.000000 20 H 5.078329 4.423937 4.407165 3.892584 0.000000 21 O 5.339471 4.174071 5.596160 6.109919 2.931732 22 O 4.298344 2.693021 3.106433 5.118180 4.533155 23 H 4.438240 3.660192 2.503926 2.896942 2.693920 21 22 23 21 O 0.000000 22 O 4.437562 0.000000 23 H 4.533154 2.931732 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306620 -0.698388 -0.663500 2 6 0 -1.370627 -1.355500 0.134250 3 6 0 -0.965835 -0.761036 1.438915 4 6 0 -0.965841 0.761045 1.438910 5 6 0 -1.370635 1.355497 0.134241 6 6 0 -2.306624 0.698373 -0.663505 7 6 0 0.292079 -0.705057 -1.099828 8 6 0 1.425086 -1.139817 -0.238440 9 8 0 2.077239 0.000003 0.273981 10 6 0 1.425082 1.139820 -0.238441 11 6 0 0.292077 0.705054 -1.099830 12 1 0 -2.915029 -1.254685 -1.390991 13 1 0 -1.211785 -2.441326 0.030793 14 1 0 -1.692804 -1.130585 2.215576 15 1 0 0.044946 -1.145938 1.744838 16 1 0 -1.692813 1.130594 2.215567 17 1 0 0.044938 1.145956 1.744831 18 1 0 -1.211799 2.441323 0.030775 19 1 0 -2.915036 1.254662 -1.391000 20 1 0 -0.066120 -1.346963 -1.908146 21 8 0 1.885933 -2.218779 0.097965 22 8 0 1.885924 2.218783 0.097963 23 1 0 -0.066122 1.346957 -1.908150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200796 0.8808635 0.6754182 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5605000073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_exo_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000368 0.000026 0.000300 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198513889E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.70D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000000025 0.000000037 -0.000000018 2 6 -0.000000007 0.000000002 0.000000045 3 6 0.000000003 -0.000000015 0.000000024 4 6 0.000000004 0.000000025 0.000000003 5 6 0.000000026 -0.000000011 0.000000032 6 6 0.000000011 -0.000000034 -0.000000030 7 6 -0.000000038 -0.000000077 -0.000000016 8 6 0.000000024 0.000000019 -0.000000005 9 8 0.000000028 0.000000043 -0.000000037 10 6 -0.000000041 -0.000000038 -0.000000015 11 6 -0.000000066 0.000000071 0.000000031 12 1 0.000000006 0.000000002 0.000000002 13 1 -0.000000007 -0.000000003 0.000000009 14 1 -0.000000003 0.000000003 0.000000000 15 1 0.000000000 -0.000000006 0.000000001 16 1 0.000000001 -0.000000005 -0.000000008 17 1 0.000000044 -0.000000006 0.000000040 18 1 0.000000006 0.000000002 0.000000006 19 1 0.000000007 0.000000000 -0.000000004 20 1 -0.000000001 -0.000000012 -0.000000005 21 8 -0.000000005 0.000000022 -0.000000017 22 8 -0.000000014 -0.000000023 -0.000000048 23 1 -0.000000003 0.000000006 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000077 RMS 0.000000025 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000069 RMS 0.000000014 Search for a saddle point. Step number 14 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 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06619 0.00139 0.00344 0.00695 0.00729 Eigenvalues --- 0.01004 0.01154 0.01196 0.01651 0.01682 Eigenvalues --- 0.01896 0.02137 0.02284 0.02468 0.02585 Eigenvalues --- 0.02814 0.03207 0.03397 0.03496 0.03619 Eigenvalues --- 0.03742 0.03777 0.04214 0.04603 0.04938 Eigenvalues --- 0.04993 0.05798 0.06146 0.06514 0.07865 Eigenvalues --- 0.08400 0.08641 0.09800 0.11045 0.11050 Eigenvalues --- 0.11905 0.12478 0.15195 0.16106 0.22244 Eigenvalues --- 0.27572 0.29703 0.30460 0.31469 0.31726 Eigenvalues --- 0.33663 0.34405 0.35180 0.35459 0.36307 Eigenvalues --- 0.36814 0.37107 0.37462 0.37907 0.38987 Eigenvalues --- 0.39711 0.40732 0.49860 0.53005 0.59615 Eigenvalues --- 0.67296 1.17333 1.183171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R5 R14 R18 D78 R1 1 0.57075 0.53583 -0.14704 -0.14094 -0.12992 R2 R13 D76 D1 D38 1 0.12887 -0.12859 0.12452 -0.11936 -0.11886 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00401 -0.12992 0.00000 -0.06619 2 R2 0.01062 0.12887 0.00000 0.00139 3 R3 0.00022 0.00054 0.00000 0.00344 4 R4 -0.00981 -0.01115 0.00000 0.00695 5 R5 -0.51082 0.57075 0.00000 0.00729 6 R6 -0.00161 -0.00217 0.00000 0.01004 7 R7 -0.00783 0.00548 0.00000 0.01154 8 R8 0.00056 0.00091 0.00000 0.01196 9 R9 0.00153 -0.00047 0.00000 0.01651 10 R10 -0.01158 -0.01023 0.00000 0.01682 11 R11 0.00056 0.00103 0.00000 0.01896 12 R12 0.00380 0.00303 0.00000 0.02137 13 R13 -0.01053 -0.12859 0.00000 0.02284 14 R14 -0.52568 0.53583 0.00000 0.02468 15 R15 -0.00163 -0.00203 0.00000 0.02585 16 R16 0.00020 0.00047 0.00000 0.02814 17 R17 -0.00365 0.01119 0.00000 0.03207 18 R18 -0.01797 -0.14704 0.00000 0.03397 19 R19 -0.00317 -0.00689 0.00000 0.03496 20 R20 0.00707 0.00346 0.00000 0.03619 21 R21 0.00018 -0.00433 0.00000 0.03742 22 R22 0.00622 0.00377 0.00000 0.03777 23 R23 -0.00514 0.01170 0.00000 0.04214 24 R24 0.19230 0.07638 0.00000 0.04603 25 R25 0.00018 -0.00455 0.00000 0.04938 26 R26 -0.00319 -0.00589 0.00000 0.04993 27 A1 -0.00655 0.01655 0.00000 0.05798 28 A2 0.00571 0.02259 0.00000 0.06146 29 A3 -0.00139 -0.03811 0.00000 0.06514 30 A4 0.02785 0.03221 0.00000 0.07865 31 A5 -0.21097 -0.04186 0.00000 0.08400 32 A6 -0.02440 0.01727 0.00000 0.08641 33 A7 0.13879 -0.05879 0.00000 0.09800 34 A8 0.01026 -0.00129 0.00000 0.11045 35 A9 0.04273 -0.02106 0.00000 0.11050 36 A10 -0.00657 0.01309 0.00000 0.11905 37 A11 0.00425 -0.01359 0.00000 0.12478 38 A12 0.00103 0.00117 0.00000 0.15195 39 A13 0.00123 -0.01316 0.00000 0.16106 40 A14 0.00343 0.00804 0.00000 0.22244 41 A15 -0.00317 0.00302 0.00000 0.27572 42 A16 -0.00334 0.01976 0.00000 0.29703 43 A17 0.00082 -0.01506 0.00000 0.30460 44 A18 -0.00023 0.00163 0.00000 0.31469 45 A19 0.00096 -0.02218 0.00000 0.31726 46 A20 0.00238 0.00342 0.00000 0.33663 47 A21 -0.00038 0.01109 0.00000 0.34405 48 A22 0.03230 0.02969 0.00000 0.35180 49 A23 0.15666 -0.05685 0.00000 0.35459 50 A24 0.01331 0.00191 0.00000 0.36307 51 A25 -0.19786 -0.03526 0.00000 0.36814 52 A26 -0.03132 0.01677 0.00000 0.37107 53 A27 0.00974 -0.03036 0.00000 0.37462 54 A28 -0.01311 0.01559 0.00000 0.37907 55 A29 0.00172 -0.03736 0.00000 0.38987 56 A30 0.00903 0.02234 0.00000 0.39711 57 A31 -0.04453 -0.05293 0.00000 0.40732 58 A32 0.06114 -0.01431 0.00000 0.49860 59 A33 -0.05279 -0.06650 0.00000 0.53005 60 A34 0.00782 0.02200 0.00000 0.59615 61 A35 -0.02942 0.01016 0.00000 0.67296 62 A36 0.03857 0.03590 0.00000 1.17333 63 A37 -0.00694 -0.01585 0.00000 1.18317 64 A38 0.00486 0.00715 0.000001000.00000 65 A39 0.00205 0.00871 0.000001000.00000 66 A40 -0.00054 -0.01240 0.000001000.00000 67 A41 -0.00337 -0.01809 0.000001000.00000 68 A42 -0.02588 -0.00106 0.000001000.00000 69 A43 0.00216 0.00798 0.000001000.00000 70 A44 0.02022 0.03811 0.000001000.00000 71 A45 0.00117 0.01008 0.000001000.00000 72 A46 0.01497 -0.02857 0.000001000.00000 73 A47 0.01213 -0.01198 0.000001000.00000 74 A48 -0.03646 -0.06020 0.000001000.00000 75 A49 -0.01410 -0.05124 0.000001000.00000 76 A50 0.00350 0.02513 0.000001000.00000 77 A51 0.02985 0.02743 0.000001000.00000 78 A52 -0.01580 0.00928 0.000001000.00000 79 A53 -0.17494 0.07116 0.000001000.00000 80 D1 -0.02520 -0.11936 0.000001000.00000 81 D2 -0.06617 -0.03171 0.000001000.00000 82 D3 0.01574 0.01566 0.000001000.00000 83 D4 -0.04021 -0.11630 0.000001000.00000 84 D5 -0.08118 -0.02865 0.000001000.00000 85 D6 0.00073 0.01872 0.000001000.00000 86 D7 -0.00013 0.00517 0.000001000.00000 87 D8 -0.01496 0.01123 0.000001000.00000 88 D9 0.01410 -0.00396 0.000001000.00000 89 D10 -0.00072 0.00209 0.000001000.00000 90 D11 0.02153 0.10754 0.000001000.00000 91 D12 0.02193 0.08975 0.000001000.00000 92 D13 0.02106 0.08639 0.000001000.00000 93 D14 -0.13644 0.03108 0.000001000.00000 94 D15 -0.13604 0.01330 0.000001000.00000 95 D16 -0.13691 0.00993 0.000001000.00000 96 D17 -0.00946 -0.02521 0.000001000.00000 97 D18 -0.00906 -0.04299 0.000001000.00000 98 D19 -0.00993 -0.04636 0.000001000.00000 99 D20 0.07831 -0.00378 0.000001000.00000 100 D21 0.06915 -0.00210 0.000001000.00000 101 D22 0.03403 -0.01118 0.000001000.00000 102 D23 0.07613 -0.01795 0.000001000.00000 103 D24 0.06696 -0.01627 0.000001000.00000 104 D25 0.03184 -0.02535 0.000001000.00000 105 D26 0.02046 0.00323 0.000001000.00000 106 D27 0.01130 0.00490 0.000001000.00000 107 D28 -0.02382 -0.00417 0.000001000.00000 108 D29 0.00273 0.00785 0.000001000.00000 109 D30 0.00235 -0.01801 0.000001000.00000 110 D31 0.00223 -0.01241 0.000001000.00000 111 D32 0.00074 0.02580 0.000001000.00000 112 D33 0.00036 -0.00006 0.000001000.00000 113 D34 0.00024 0.00554 0.000001000.00000 114 D35 0.00191 0.02521 0.000001000.00000 115 D36 0.00153 -0.00065 0.000001000.00000 116 D37 0.00141 0.00495 0.000001000.00000 117 D38 -0.02258 -0.11886 0.000001000.00000 118 D39 0.10793 -0.05071 0.000001000.00000 119 D40 0.00833 0.01428 0.000001000.00000 120 D41 -0.02219 -0.09690 0.000001000.00000 121 D42 0.10831 -0.02875 0.000001000.00000 122 D43 0.00871 0.03624 0.000001000.00000 123 D44 -0.02350 -0.09949 0.000001000.00000 124 D45 0.10700 -0.03135 0.000001000.00000 125 D46 0.00740 0.03365 0.000001000.00000 126 D47 0.09244 -0.01438 0.000001000.00000 127 D48 0.09519 -0.04340 0.000001000.00000 128 D49 0.09307 -0.02509 0.000001000.00000 129 D50 0.02568 0.11811 0.000001000.00000 130 D51 0.04131 0.11805 0.000001000.00000 131 D52 0.09610 0.03620 0.000001000.00000 132 D53 0.11173 0.03614 0.000001000.00000 133 D54 -0.01757 -0.01813 0.000001000.00000 134 D55 -0.00194 -0.01819 0.000001000.00000 135 D56 -0.08253 0.00918 0.000001000.00000 136 D57 -0.07534 0.00966 0.000001000.00000 137 D58 -0.05313 0.01569 0.000001000.00000 138 D59 -0.09512 -0.00422 0.000001000.00000 139 D60 -0.08793 -0.00374 0.000001000.00000 140 D61 -0.06572 0.00229 0.000001000.00000 141 D62 -0.02814 -0.01066 0.000001000.00000 142 D63 -0.02095 -0.01018 0.000001000.00000 143 D64 0.00125 -0.00415 0.000001000.00000 144 D65 -0.06476 0.00572 0.000001000.00000 145 D66 -0.04798 0.00488 0.000001000.00000 146 D67 -0.01346 -0.02413 0.000001000.00000 147 D68 0.00332 -0.02498 0.000001000.00000 148 D69 0.03109 0.11399 0.000001000.00000 149 D70 0.04788 0.11315 0.000001000.00000 150 D71 0.01098 0.00377 0.000001000.00000 151 D72 -0.02362 -0.05842 0.000001000.00000 152 D73 0.00533 0.06826 0.000001000.00000 153 D74 0.03282 0.06003 0.000001000.00000 154 D75 -0.00178 -0.00215 0.000001000.00000 155 D76 0.02717 0.12452 0.000001000.00000 156 D77 0.00943 -0.07875 0.000001000.00000 157 D78 -0.02518 -0.14094 0.000001000.00000 158 D79 0.00377 -0.01426 0.000001000.00000 159 D80 0.02381 0.04177 0.000001000.00000 160 D81 0.01057 0.04244 0.000001000.00000 161 D82 -0.02489 -0.04314 0.000001000.00000 162 D83 -0.01234 -0.00280 0.000001000.00000 163 D84 -0.00846 -0.03554 0.000001000.00000 164 D85 0.01629 -0.00147 0.000001000.00000 165 D86 0.01645 0.02778 0.000001000.00000 166 D87 -0.02595 -0.09632 0.000001000.00000 167 D88 0.03683 -0.01286 0.000001000.00000 168 D89 0.03700 0.01640 0.000001000.00000 169 D90 -0.00540 -0.10771 0.000001000.00000 170 D91 -0.00453 -0.01111 0.000001000.00000 171 D92 -0.00436 0.01814 0.000001000.00000 172 D93 -0.04676 -0.10596 0.000001000.00000 173 D94 -0.03291 -0.00727 0.000001000.00000 174 D95 -0.03752 -0.02617 0.000001000.00000 175 D96 -0.03522 -0.01650 0.000001000.00000 RFO step: Lambda0=2.314121117D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000216 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 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R2 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R5 4.10145 0.00000 0.00000 0.00000 0.00000 4.10145 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R8 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R9 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R10 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R11 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R12 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R14 4.10145 0.00000 0.00000 0.00000 0.00000 4.10145 R15 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R16 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R17 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R18 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R19 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R20 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R21 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R22 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R23 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R24 4.56603 0.00000 0.00000 0.00000 0.00000 4.56603 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R26 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A1 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A2 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A3 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A4 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A5 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A8 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A9 1.70263 0.00000 0.00000 0.00000 0.00000 1.70263 A10 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A11 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A14 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A15 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A16 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A17 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A20 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A21 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A22 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A23 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A24 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A25 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A26 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A27 1.70263 0.00000 0.00000 0.00000 0.00000 1.70264 A28 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A29 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A30 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A31 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A32 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A33 1.56423 0.00000 0.00000 0.00000 0.00000 1.56423 A34 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A35 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A36 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A37 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A38 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A39 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A40 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A41 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A42 1.53873 0.00000 0.00000 0.00000 0.00000 1.53872 A43 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A44 1.61178 0.00000 0.00000 0.00000 0.00000 1.61178 A45 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A46 1.55799 0.00000 0.00000 0.00000 0.00000 1.55799 A47 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A48 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A49 1.56423 0.00000 0.00000 0.00000 0.00000 1.56423 A50 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A51 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A52 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A53 1.86438 0.00000 0.00000 0.00000 0.00000 1.86438 D1 0.59968 0.00000 0.00000 0.00000 0.00000 0.59968 D2 -1.19642 0.00000 0.00000 0.00000 0.00000 -1.19642 D3 -2.94904 0.00000 0.00000 0.00000 0.00000 -2.94904 D4 -2.71104 0.00000 0.00000 0.00000 0.00000 -2.71104 D5 1.77604 0.00000 0.00000 0.00000 0.00000 1.77605 D6 0.02342 0.00000 0.00000 0.00000 0.00000 0.02342 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.97312 0.00000 0.00000 0.00000 0.00000 2.97312 D9 -2.97312 0.00000 0.00000 0.00000 0.00000 -2.97312 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.57385 0.00000 0.00000 0.00000 0.00000 -0.57385 D12 1.53275 0.00000 0.00000 0.00000 0.00000 1.53274 D13 -2.73729 0.00000 0.00000 0.00000 0.00000 -2.73730 D14 1.15180 0.00000 0.00000 0.00000 0.00000 1.15180 D15 -3.02479 0.00000 0.00000 0.00000 0.00000 -3.02479 D16 -1.01165 0.00000 0.00000 0.00000 0.00000 -1.01165 D17 2.95669 0.00000 0.00000 0.00000 0.00000 2.95669 D18 -1.21990 0.00000 0.00000 0.00000 0.00000 -1.21990 D19 0.79324 0.00000 0.00000 0.00000 0.00000 0.79324 D20 2.97911 0.00000 0.00000 0.00000 0.00000 2.97911 D21 1.03616 0.00000 0.00000 0.00000 0.00000 1.03615 D22 -1.19547 0.00000 0.00000 0.00000 0.00000 -1.19547 D23 0.87134 0.00000 0.00000 0.00000 0.00000 0.87134 D24 -1.07161 0.00000 0.00000 0.00000 0.00000 -1.07162 D25 2.97995 0.00000 0.00000 0.00000 0.00000 2.97995 D26 -1.18803 0.00000 0.00000 0.00000 0.00000 -1.18804 D27 -3.13098 0.00000 0.00000 0.00000 0.00000 -3.13099 D28 0.92058 0.00000 0.00000 0.00000 0.00000 0.92058 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 D31 -2.16554 0.00000 0.00000 0.00000 0.00000 -2.16554 D32 -2.08838 0.00000 0.00000 0.00000 0.00000 -2.08838 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.02927 0.00000 0.00000 0.00000 0.00000 2.02927 D35 2.16554 0.00000 0.00000 0.00000 0.00000 2.16554 D36 -2.02927 0.00000 0.00000 0.00000 0.00000 -2.02927 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.57385 0.00000 0.00000 0.00000 0.00000 0.57385 D39 -1.15180 0.00000 0.00000 0.00000 0.00000 -1.15180 D40 -2.95669 0.00000 0.00000 0.00000 0.00000 -2.95669 D41 -1.53274 0.00000 0.00000 0.00000 0.00000 -1.53274 D42 3.02479 0.00000 0.00000 0.00000 0.00000 3.02479 D43 1.21991 0.00000 0.00000 0.00000 0.00000 1.21990 D44 2.73730 0.00000 0.00000 0.00000 0.00000 2.73730 D45 1.01165 0.00000 0.00000 0.00000 0.00000 1.01165 D46 -0.79324 0.00000 0.00000 0.00000 0.00000 -0.79324 D47 1.45754 0.00000 0.00000 0.00000 0.00000 1.45755 D48 -0.74073 0.00000 0.00000 0.00000 0.00000 -0.74073 D49 -2.76517 0.00000 0.00000 0.00000 0.00000 -2.76516 D50 -0.59968 0.00000 0.00000 0.00000 0.00000 -0.59968 D51 2.71104 0.00000 0.00000 0.00000 0.00000 2.71104 D52 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D53 -1.77605 0.00000 0.00000 0.00000 0.00000 -1.77605 D54 2.94904 0.00000 0.00000 0.00000 0.00000 2.94904 D55 -0.02342 0.00000 0.00000 0.00000 0.00000 -0.02342 D56 1.07162 0.00000 0.00000 0.00000 0.00000 1.07162 D57 -0.87133 0.00000 0.00000 0.00000 0.00000 -0.87134 D58 -2.97994 0.00000 0.00000 0.00000 0.00000 -2.97995 D59 -1.03615 0.00000 0.00000 0.00000 0.00000 -1.03615 D60 -2.97910 0.00000 0.00000 0.00000 0.00000 -2.97911 D61 1.19547 0.00000 0.00000 0.00000 0.00000 1.19547 D62 3.13099 0.00000 0.00000 0.00000 0.00000 3.13099 D63 1.18804 0.00000 0.00000 0.00000 0.00000 1.18804 D64 -0.92057 0.00000 0.00000 0.00000 0.00000 -0.92058 D65 -1.93924 0.00000 0.00000 0.00000 0.00000 -1.93924 D66 1.20527 0.00000 0.00000 0.00000 0.00000 1.20527 D67 0.00992 0.00000 0.00000 0.00000 0.00000 0.00992 D68 -3.12875 0.00000 0.00000 0.00000 0.00000 -3.12875 D69 2.68159 0.00000 0.00000 0.00000 0.00000 2.68159 D70 -0.45709 0.00000 0.00000 0.00000 0.00000 -0.45709 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 1.85305 0.00000 0.00000 0.00000 0.00000 1.85306 D73 -1.79216 0.00000 0.00000 0.00000 0.00000 -1.79216 D74 -1.85306 0.00000 0.00000 0.00000 0.00000 -1.85306 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 D77 1.79215 0.00000 0.00000 0.00000 0.00000 1.79216 D78 -2.63797 0.00000 0.00000 0.00000 0.00000 -2.63797 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -0.01613 0.00000 0.00000 0.00000 0.00000 -0.01613 D81 3.12316 0.00000 0.00000 0.00000 0.00000 3.12316 D82 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D83 1.61922 0.00000 0.00000 0.00000 0.00000 1.61922 D84 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D85 1.93924 0.00000 0.00000 0.00000 0.00000 1.93924 D86 -0.00992 0.00000 0.00000 0.00000 0.00000 -0.00992 D87 -2.68158 0.00000 0.00000 0.00000 0.00000 -2.68159 D88 0.38824 0.00000 0.00000 0.00000 0.00000 0.38824 D89 -1.56093 0.00000 0.00000 0.00000 0.00000 -1.56092 D90 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 D91 -1.20527 0.00000 0.00000 0.00000 0.00000 -1.20527 D92 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D93 0.45709 0.00000 0.00000 0.00000 0.00000 0.45709 D94 -1.83231 0.00000 0.00000 0.00000 0.00000 -1.83231 D95 0.07006 0.00000 0.00000 0.00000 0.00000 0.07006 D96 2.42381 0.00000 0.00000 0.00000 0.00000 2.42381 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-6.069930D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 1.5026 1.5045 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3968 1.3439 1.344 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0995 1.0937 1.0932 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4898 1.5368 1.5349 -DE/DX = 0.0 ! ! R5 R(2,7) 2.1704 2.2054 1.5361 -DE/DX = 0.0 ! ! R6 R(2,13) 1.1022 1.1181 1.1181 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5221 1.5263 1.5257 -DE/DX = 0.0 ! ! R8 R(3,14) 1.1262 1.1193 1.1191 -DE/DX = 0.0 ! ! R9 R(3,15) 1.124 1.1192 1.1206 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4898 1.5368 1.5349 -DE/DX = 0.0 ! ! R11 R(4,16) 1.1262 1.1193 1.1191 -DE/DX = 0.0 ! ! R12 R(4,17) 1.124 1.1193 1.1206 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3944 1.5026 1.5045 -DE/DX = 0.0 ! ! R14 R(5,11) 2.1704 2.2113 1.5361 -DE/DX = 0.0 ! ! R15 R(5,18) 1.1022 1.1181 1.1181 -DE/DX = 0.0 ! ! R16 R(6,19) 1.0995 1.0937 1.0932 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4882 1.5111 1.5109 -DE/DX = 0.0 ! ! R18 R(7,11) 1.4101 1.5485 1.5494 -DE/DX = 0.0 ! ! R19 R(7,20) 1.0926 1.1213 1.121 -DE/DX = 0.0 ! ! R20 R(8,9) 1.4096 1.3979 1.3985 -DE/DX = 0.0 ! ! R21 R(8,21) 1.2205 1.2198 1.2199 -DE/DX = 0.0 ! ! R22 R(9,10) 1.4096 1.3979 1.3985 -DE/DX = 0.0 ! ! R23 R(10,11) 1.4882 1.5111 1.5109 -DE/DX = 0.0 ! ! R24 R(10,17) 2.4162 2.3337 2.5665 -DE/DX = 0.0 ! ! R25 R(10,22) 1.2205 1.2198 1.2199 -DE/DX = 0.0 ! ! R26 R(11,23) 1.0926 1.1213 1.121 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1163 114.2735 114.2324 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.7678 119.6872 119.6673 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.3949 126.0384 126.0963 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6948 107.3981 107.4791 -DE/DX = 0.0 ! ! A5 A(1,2,7) 92.7345 129.8265 106.6235 -DE/DX = 0.0 ! ! A6 A(1,2,13) 120.4823 112.2696 112.6382 -DE/DX = 0.0 ! ! A7 A(3,2,7) 99.7999 90.8126 108.6733 -DE/DX = 0.0 ! ! A8 A(3,2,13) 115.8572 111.3606 110.888 -DE/DX = 0.0 ! ! A9 A(7,2,13) 97.5538 102.8972 110.3542 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.5175 110.0319 110.0656 -DE/DX = 0.0 ! ! A11 A(2,3,14) 107.3148 108.9235 109.0696 -DE/DX = 0.0 ! ! A12 A(2,3,15) 110.246 109.4877 109.3308 -DE/DX = 0.0 ! ! A13 A(4,3,14) 109.1564 110.2799 110.318 -DE/DX = 0.0 ! ! A14 A(4,3,15) 110.0255 110.4187 110.3991 -DE/DX = 0.0 ! ! A15 A(14,3,15) 106.2854 107.6504 107.608 -DE/DX = 0.0 ! ! A16 A(3,4,5) 113.5175 110.0358 110.0667 -DE/DX = 0.0 ! ! A17 A(3,4,16) 109.1564 110.2795 110.3174 -DE/DX = 0.0 ! ! A18 A(3,4,17) 110.0255 110.4205 110.3991 -DE/DX = 0.0 ! ! A19 A(5,4,16) 107.3148 108.9243 109.0694 -DE/DX = 0.0 ! ! A20 A(5,4,17) 110.246 109.4886 109.3304 -DE/DX = 0.0 ! ! A21 A(16,4,17) 106.2855 107.6432 107.6081 -DE/DX = 0.0 ! ! A22 A(4,5,6) 119.6948 107.395 107.478 -DE/DX = 0.0 ! ! A23 A(4,5,11) 99.7998 88.8524 108.6731 -DE/DX = 0.0 ! ! A24 A(4,5,18) 115.8572 111.3628 110.8878 -DE/DX = 0.0 ! ! A25 A(6,5,11) 92.7346 127.2678 106.6247 -DE/DX = 0.0 ! ! A26 A(6,5,18) 120.4823 112.2718 112.6382 -DE/DX = 0.0 ! ! A27 A(11,5,18) 97.5538 106.9437 110.3546 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.1163 114.274 114.2326 -DE/DX = 0.0 ! ! A29 A(1,6,19) 120.3949 126.0345 126.1086 -DE/DX = 0.0 ! ! A30 A(5,6,19) 120.7678 119.6906 119.6549 -DE/DX = 0.0 ! ! A31 A(2,7,8) 99.5891 117.836 113.1933 -DE/DX = 0.0 ! ! A32 A(2,7,11) 107.4389 100.354 109.5817 -DE/DX = 0.0 ! ! A33 A(2,7,20) 89.6236 113.2488 109.6945 -DE/DX = 0.0 ! ! A34 A(8,7,11) 106.9862 104.1033 104.1097 -DE/DX = 0.0 ! ! A35 A(8,7,20) 120.4102 110.4912 108.8961 -DE/DX = 0.0 ! ! A36 A(11,7,20) 125.9808 109.6271 111.2788 -DE/DX = 0.0 ! ! A37 A(7,8,9) 109.0508 111.07 111.0635 -DE/DX = 0.0 ! ! A38 A(7,8,21) 134.8497 133.1158 133.2275 -DE/DX = 0.0 ! ! A39 A(9,8,21) 116.0992 115.7974 115.7007 -DE/DX = 0.0 ! ! A40 A(8,9,10) 107.9172 109.6237 109.6374 -DE/DX = 0.0 ! ! A41 A(9,10,11) 109.0508 111.0708 111.0635 -DE/DX = 0.0 ! ! A42 A(9,10,17) 88.1626 99.2004 96.8992 -DE/DX = 0.0 ! ! A43 A(9,10,22) 116.0993 115.8004 115.7007 -DE/DX = 0.0 ! ! A44 A(11,10,17) 92.3481 78.6399 79.9242 -DE/DX = 0.0 ! ! A45 A(11,10,22) 134.8497 133.1127 133.2275 -DE/DX = 0.0 ! ! A46 A(17,10,22) 89.2661 92.6104 95.116 -DE/DX = 0.0 ! ! A47 A(5,11,7) 107.4389 106.652 109.5804 -DE/DX = 0.0 ! ! A48 A(5,11,10) 99.5892 116.1745 113.1941 -DE/DX = 0.0 ! ! A49 A(5,11,23) 89.6235 109.4543 109.6947 -DE/DX = 0.0 ! ! A50 A(7,11,10) 106.9862 104.1006 104.1098 -DE/DX = 0.0 ! ! A51 A(7,11,23) 125.9808 109.6362 111.2793 -DE/DX = 0.0 ! ! A52 A(10,11,23) 120.4101 110.5009 108.8958 -DE/DX = 0.0 ! ! A53 A(4,17,10) 106.821 120.6773 98.2108 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 34.359 57.6546 57.5749 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -68.5497 -48.6455 -58.8055 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -168.9677 -179.6085 -179.9908 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -155.3314 -122.0314 -121.7481 -DE/DX = 0.0 ! ! D5 D(12,1,2,7) 101.7599 131.6685 121.8715 -DE/DX = 0.0 ! ! D6 D(12,1,2,13) 1.3419 0.7055 0.6861 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -0.0082 0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,6,19) 170.3472 -179.6648 -179.2735 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -170.3472 179.6544 179.2722 -DE/DX = 0.0 ! ! D10 D(12,1,6,19) 0.0 -0.0022 -0.0015 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -32.879 -55.0494 -55.0307 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) 87.8199 65.9482 66.1274 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -156.8354 -176.5787 -176.4561 -DE/DX = 0.0 ! ! D14 D(7,2,3,4) 65.9934 77.4578 59.9947 -DE/DX = 0.0 ! ! D15 D(7,2,3,14) -173.3077 -161.5446 -178.8472 -DE/DX = 0.0 ! ! D16 D(7,2,3,15) -57.963 -44.0715 -61.4306 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 169.4057 -178.3463 -178.5421 -DE/DX = 0.0 ! ! D18 D(13,2,3,14) -69.8954 -57.3487 -57.384 -DE/DX = 0.0 ! ! D19 D(13,2,3,15) 45.4493 60.1244 60.0325 -DE/DX = 0.0 ! ! D20 D(1,2,7,8) 170.6904 157.256 171.6026 -DE/DX = 0.0 ! ! D21 D(1,2,7,11) 59.3674 45.1331 55.8868 -DE/DX = 0.0 ! ! D22 D(1,2,7,20) -68.4951 -71.6187 -66.5552 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) 49.924 43.6022 56.0221 -DE/DX = 0.0 ! ! D24 D(3,2,7,11) -61.399 -68.5207 -59.6937 -DE/DX = 0.0 ! ! D25 D(3,2,7,20) 170.7385 174.7275 177.8644 -DE/DX = 0.0 ! ! D26 D(13,2,7,8) -68.0692 -68.5427 -65.7672 -DE/DX = 0.0 ! ! D27 D(13,2,7,11) -179.3922 179.3345 178.517 -DE/DX = 0.0 ! ! D28 D(13,2,7,20) 52.7453 62.5827 56.075 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0001 -0.0094 -0.0002 -DE/DX = 0.0 ! ! D30 D(2,3,4,16) 119.6553 120.1743 120.4079 -DE/DX = 0.0 ! ! D31 D(2,3,4,17) -124.0763 -120.9865 -120.786 -DE/DX = 0.0 ! ! D32 D(14,3,4,5) -119.6554 -120.1899 -120.4083 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) -0.0001 -0.0062 -0.0002 -DE/DX = 0.0 ! ! D34 D(14,3,4,17) 116.2683 118.833 118.8059 -DE/DX = 0.0 ! ! D35 D(15,3,4,5) 124.0762 120.9629 120.7854 -DE/DX = 0.0 ! ! D36 D(15,3,4,16) -116.2685 -118.8534 -118.8065 -DE/DX = 0.0 ! ! D37 D(15,3,4,17) -0.0001 -0.0142 -0.0004 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 32.8791 55.0597 55.0305 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -65.9933 -73.8735 -59.9956 -DE/DX = 0.0 ! ! D40 D(3,4,5,18) -169.4057 178.3587 178.541 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) -87.8198 -65.9403 -66.1274 -DE/DX = 0.0 ! ! D42 D(16,4,5,11) 173.3078 165.1265 178.8465 -DE/DX = 0.0 ! ! D43 D(16,4,5,18) 69.8954 57.3586 57.3831 -DE/DX = 0.0 ! ! D44 D(17,4,5,6) 156.8355 176.5942 176.4562 -DE/DX = 0.0 ! ! D45 D(17,4,5,11) 57.9631 47.661 61.4302 -DE/DX = 0.0 ! ! D46 D(17,4,5,18) -45.4493 -60.1068 -60.0333 -DE/DX = 0.0 ! ! D47 D(3,4,17,10) 83.5111 74.4027 86.6729 -DE/DX = 0.0 ! ! D48 D(5,4,17,10) -42.4409 -46.8997 -34.5515 -DE/DX = 0.0 ! ! D49 D(16,4,17,10) -158.4323 -165.1658 -152.8837 -DE/DX = 0.0 ! ! D50 D(4,5,6,1) -34.359 -57.6431 -57.5743 -DE/DX = 0.0 ! ! D51 D(4,5,6,19) 155.3313 122.0373 121.7506 -DE/DX = 0.0 ! ! D52 D(11,5,6,1) 68.5497 44.5971 58.8059 -DE/DX = 0.0 ! ! D53 D(11,5,6,19) -101.7599 -135.7226 -121.8693 -DE/DX = 0.0 ! ! D54 D(18,5,6,1) 168.9677 179.6179 179.9925 -DE/DX = 0.0 ! ! D55 D(18,5,6,19) -1.3419 -0.7017 -0.6827 -DE/DX = 0.0 ! ! D56 D(4,5,11,7) 61.3994 70.383 59.6946 -DE/DX = 0.0 ! ! D57 D(4,5,11,10) -49.9237 -45.107 -56.0209 -DE/DX = 0.0 ! ! D58 D(4,5,11,23) -170.7382 -171.0854 -177.8636 -DE/DX = 0.0 ! ! D59 D(6,5,11,7) -59.367 -40.7476 -55.8851 -DE/DX = 0.0 ! ! D60 D(6,5,11,10) -170.69 -156.2377 -171.6007 -DE/DX = 0.0 ! ! D61 D(6,5,11,23) 68.4955 77.7839 66.5567 -DE/DX = 0.0 ! ! D62 D(18,5,11,7) 179.3926 -177.6065 -178.5162 -DE/DX = 0.0 ! ! D63 D(18,5,11,10) 68.0696 66.9035 65.7682 -DE/DX = 0.0 ! ! D64 D(18,5,11,23) -52.745 -59.0749 -56.0744 -DE/DX = 0.0 ! ! D65 D(2,7,8,9) -111.1103 -108.9278 -119.6917 -DE/DX = 0.0 ! ! D66 D(2,7,8,21) 69.057 69.4772 61.4316 -DE/DX = 0.0 ! ! D67 D(11,7,8,9) 0.5686 1.0852 -0.7669 -DE/DX = 0.0 ! ! D68 D(11,7,8,21) -179.264 179.4902 -179.6436 -DE/DX = 0.0 ! ! D69 D(20,7,8,9) 153.6436 118.7064 118.0199 -DE/DX = 0.0 ! ! D70 D(20,7,8,21) -26.189 -62.8886 -60.8568 -DE/DX = 0.0 ! ! D71 D(2,7,11,5) -0.0002 -1.0026 -0.0011 -DE/DX = 0.0 ! ! D72 D(2,7,11,10) 106.1722 122.3542 121.3603 -DE/DX = 0.0 ! ! D73 D(2,7,11,23) -102.6831 -119.4151 -121.4942 -DE/DX = 0.0 ! ! D74 D(8,7,11,5) -106.1725 -123.3686 -121.3621 -DE/DX = 0.0 ! ! D75 D(8,7,11,10) -0.0001 -0.0119 -0.0007 -DE/DX = 0.0 ! ! D76 D(8,7,11,23) 151.1446 118.2189 117.1448 -DE/DX = 0.0 ! ! D77 D(20,7,11,5) 102.6828 118.4147 121.4924 -DE/DX = 0.0 ! ! D78 D(20,7,11,10) -151.1448 -118.2285 -117.1462 -DE/DX = 0.0 ! ! D79 D(20,7,11,23) -0.0001 0.0022 -0.0007 -DE/DX = 0.0 ! ! D80 D(7,8,9,10) -0.9242 -1.8133 1.2917 -DE/DX = 0.0 ! ! D81 D(21,8,9,10) 178.9437 179.4798 -179.6166 -DE/DX = 0.0 ! ! D82 D(8,9,10,11) 0.9242 1.8049 -1.2922 -DE/DX = 0.0 ! ! D83 D(8,9,10,17) 92.7746 83.0948 80.53 -DE/DX = 0.0 ! ! D84 D(8,9,10,22) -178.9437 -179.4618 179.6162 -DE/DX = 0.0 ! ! D85 D(9,10,11,5) 111.1105 115.8515 119.6917 -DE/DX = 0.0 ! ! D86 D(9,10,11,7) -0.5685 -1.0644 0.7681 -DE/DX = 0.0 ! ! D87 D(9,10,11,23) -153.6434 -118.6994 -118.0192 -DE/DX = 0.0 ! ! D88 D(17,10,11,5) 22.2445 20.2643 26.1196 -DE/DX = 0.0 ! ! D89 D(17,10,11,7) -89.4346 -96.6517 -92.804 -DE/DX = 0.0 ! ! D90 D(17,10,11,23) 117.4905 145.7134 148.4087 -DE/DX = 0.0 ! ! D91 D(22,10,11,5) -69.0568 -62.5862 -61.4316 -DE/DX = 0.0 ! ! D92 D(22,10,11,7) 179.2642 -179.5022 179.6447 -DE/DX = 0.0 ! ! D93 D(22,10,11,23) 26.1892 62.8629 60.8575 -DE/DX = 0.0 ! ! D94 D(9,10,17,4) -104.9836 -99.1747 -103.9764 -DE/DX = 0.0 ! ! D95 D(11,10,17,4) 4.0143 10.6377 6.2783 -DE/DX = 0.0 ! ! D96 D(22,10,17,4) 138.8742 144.1617 139.3175 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735297 -0.712167 1.023810 2 6 0 1.352092 -1.375997 -0.035991 3 6 0 2.559584 -0.782731 -0.675829 4 6 0 2.554444 0.739289 -0.688421 5 6 0 1.342936 1.334892 -0.058420 6 6 0 0.730579 0.684538 1.012254 7 6 0 -0.165505 -0.742372 -1.452338 8 6 0 0.477356 -1.185467 -2.719266 9 8 0 0.859027 -0.050470 -3.463024 10 6 0 0.469664 1.094079 -2.738130 11 6 0 -0.170264 0.667683 -1.464007 12 1 0 0.132220 -1.264439 1.758771 13 1 0 1.225183 -2.463358 -0.164418 14 1 0 3.456551 -1.144492 -0.098915 15 1 0 2.678231 -1.175908 -1.722133 16 1 0 3.448914 1.116596 -0.117620 17 1 0 2.670493 1.115894 -1.741093 18 1 0 1.208693 2.419097 -0.204813 19 1 0 0.123745 1.244808 1.738010 20 1 0 -0.893197 -1.382585 -0.948037 21 8 0 0.728152 -2.267808 -3.224583 22 8 0 0.713179 2.169577 -3.261303 23 1 0 -0.902290 1.311228 -0.970332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394376 0.000000 3 C 2.494349 1.489763 0.000000 4 C 2.889249 2.519078 1.522081 0.000000 5 C 2.393930 2.710998 2.519077 1.489763 0.000000 6 C 1.396761 2.393930 2.889249 2.494349 1.394376 7 C 2.635083 2.170396 2.833849 3.190142 2.921203 8 C 3.781688 2.828680 2.945081 3.484725 3.765839 9 O 4.537051 3.707383 3.346125 3.346129 3.707388 10 C 4.181540 3.765834 3.484718 2.945079 2.828682 11 C 2.985508 2.921203 3.190140 2.833848 2.170396 12 H 1.099487 2.172948 3.471515 3.983823 3.394781 13 H 2.172220 1.102249 2.206054 3.506916 3.801553 14 H 2.975338 2.118089 1.126166 2.170241 3.258274 15 H 3.395623 2.154473 1.124018 2.179877 3.294703 16 H 3.465683 3.258274 2.170241 1.126166 2.118089 17 H 3.838161 3.294704 2.179877 1.124018 2.154473 18 H 3.396827 3.801553 3.506916 2.206054 1.102249 19 H 2.171136 3.394781 3.983823 3.471515 2.172948 20 H 2.643791 2.423467 3.515055 4.056596 3.629930 21 O 4.524258 3.369235 3.472138 4.337060 4.835493 22 O 5.164023 4.835488 4.337050 3.472132 3.369237 23 H 3.279088 3.629932 4.056595 3.515053 2.423465 6 7 8 9 10 6 C 0.000000 7 C 2.985507 0.000000 8 C 4.181541 1.488191 0.000000 9 O 4.537053 2.360350 1.409634 0.000000 10 C 3.781690 2.330075 2.279637 1.409634 0.000000 11 C 2.635085 1.410111 2.330075 2.360350 1.488191 12 H 2.171136 3.266866 4.492012 5.410093 5.089065 13 H 3.396827 2.560185 2.952880 4.103280 4.455352 14 H 3.465684 3.887511 3.967810 4.388763 4.571449 15 H 3.838161 2.889218 2.416240 2.758046 3.326088 16 H 2.975338 4.277996 4.571456 4.388768 3.967809 17 H 3.395623 3.402854 3.326099 2.758053 2.416238 18 H 2.172220 3.666009 4.455357 4.103287 2.952885 19 H 1.099487 3.769730 5.089065 5.410096 4.492016 20 H 3.279083 1.092578 2.248226 3.342151 3.345995 21 O 5.164024 2.503284 1.220535 2.233958 3.406719 22 O 4.524261 3.538910 3.406719 2.233958 1.220535 23 H 2.643795 2.234380 3.345994 3.342151 2.248226 11 12 13 14 15 11 C 0.000000 12 H 3.769733 0.000000 13 H 3.666009 2.516074 0.000000 14 H 4.277995 3.810060 2.592817 0.000000 15 H 3.402849 4.313549 2.489047 1.800445 0.000000 16 H 3.887509 4.493398 4.214646 2.261178 2.902410 17 H 2.889216 4.935368 4.169637 2.902410 2.291894 18 H 2.560184 4.310788 4.882650 4.214646 4.169636 19 H 3.266868 2.509347 4.310788 4.493400 4.935368 20 H 2.234380 2.896938 2.503929 4.438242 3.660196 21 O 3.538910 5.118174 3.106428 4.298348 2.693030 22 O 2.503284 6.109920 5.596153 5.339461 4.174056 23 H 1.092578 3.892591 4.407169 5.078328 4.423933 16 17 18 19 20 16 H 0.000000 17 H 1.800446 0.000000 18 H 2.592817 2.489046 0.000000 19 H 3.810059 4.313549 2.516074 0.000000 20 H 5.078329 4.423937 4.407165 3.892584 0.000000 21 O 5.339471 4.174071 5.596160 6.109919 2.931732 22 O 4.298344 2.693021 3.106433 5.118180 4.533155 23 H 4.438240 3.660192 2.503926 2.896942 2.693920 21 22 23 21 O 0.000000 22 O 4.437562 0.000000 23 H 4.533154 2.931732 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306620 -0.698388 -0.663500 2 6 0 -1.370627 -1.355500 0.134250 3 6 0 -0.965835 -0.761036 1.438915 4 6 0 -0.965841 0.761045 1.438910 5 6 0 -1.370635 1.355497 0.134241 6 6 0 -2.306624 0.698373 -0.663505 7 6 0 0.292079 -0.705057 -1.099828 8 6 0 1.425086 -1.139817 -0.238440 9 8 0 2.077239 0.000003 0.273981 10 6 0 1.425082 1.139820 -0.238441 11 6 0 0.292077 0.705054 -1.099830 12 1 0 -2.915029 -1.254685 -1.390991 13 1 0 -1.211785 -2.441326 0.030793 14 1 0 -1.692804 -1.130585 2.215576 15 1 0 0.044946 -1.145938 1.744838 16 1 0 -1.692813 1.130594 2.215567 17 1 0 0.044938 1.145956 1.744831 18 1 0 -1.211799 2.441323 0.030775 19 1 0 -2.915036 1.254662 -1.391000 20 1 0 -0.066120 -1.346963 -1.908146 21 8 0 1.885933 -2.218779 0.097965 22 8 0 1.885924 2.218783 0.097963 23 1 0 -0.066122 1.346957 -1.908150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200796 0.8808635 0.6754182 ********************************************************************** 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 -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148966 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080715 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151514 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151514 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080715 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148966 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.205188 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.677298 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.264536 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.677298 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.205188 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859923 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 0.861887 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897100 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.892504 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.897100 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892504 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861887 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 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 H 0.859923 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829378 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263258 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263258 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829378 Mulliken charges: 1 1 C -0.148966 2 C -0.080715 3 C -0.151514 4 C -0.151514 5 C -0.080715 6 C -0.148966 7 C -0.205188 8 C 0.322702 9 O -0.264536 10 C 0.322702 11 C -0.205188 12 H 0.140077 13 H 0.138113 14 H 0.102900 15 H 0.107496 16 H 0.102900 17 H 0.107496 18 H 0.138113 19 H 0.140077 20 H 0.170622 21 O -0.263258 22 O -0.263258 23 H 0.170622 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008889 2 C 0.057398 3 C 0.058882 4 C 0.058882 5 C 0.057398 6 C -0.008889 7 C -0.034566 8 C 0.322702 9 O -0.264536 10 C 0.322702 11 C -0.034566 21 O -0.263258 22 O -0.263258 APT charges: 1 1 C -0.157084 2 C -0.119444 3 C -0.063176 4 C -0.063175 5 C -0.119444 6 C -0.157084 7 C -0.136068 8 C 1.154994 9 O -0.819597 10 C 1.154993 11 C -0.136068 12 H 0.140653 13 H 0.098365 14 H 0.058142 15 H 0.057113 16 H 0.058142 17 H 0.057113 18 H 0.098365 19 H 0.140653 20 H 0.094450 21 O -0.718154 22 O -0.718154 23 H 0.094450 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016431 2 C -0.021080 3 C 0.052079 4 C 0.052079 5 C -0.021080 6 C -0.016432 7 C -0.041618 8 C 1.154994 9 O -0.819597 10 C 1.154993 11 C -0.041618 21 O -0.718154 22 O -0.718154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2719 Y= 0.0000 Z= -1.7787 Tot= 5.5639 N-N= 4.705605000073D+02 E-N=-8.432724684339D+02 KE=-4.715048399216D+01 Exact polarizability: 112.809 0.000 122.737 7.070 0.000 70.265 Approx polarizability: 87.613 0.000 117.866 8.108 0.000 51.676 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -812.1931 -1.4078 -1.3186 -0.0047 0.2255 1.0556 Low frequencies --- 2.1807 60.8550 123.8669 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3337555 16.5304463 8.9835588 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.1931 60.8550 123.8669 Red. masses -- 7.0435 4.4894 7.1642 Frc consts -- 2.7375 0.0098 0.0648 IR Inten -- 96.8966 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 2 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 3 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 4 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 5 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 6 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 7 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 8 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 9 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 10 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 11 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 12 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 13 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 14 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 15 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 16 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 17 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 18 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 19 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 20 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 21 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 22 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 23 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 4 5 6 A A A Frequencies -- 139.2147 167.4989 218.9233 Red. masses -- 8.3667 14.3973 4.4335 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1511 0.3660 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 0.09 -0.07 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 0.11 -0.15 3 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 0.04 -0.10 4 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 0.04 0.10 5 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 0.11 0.15 6 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 0.09 0.07 7 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 -0.10 0.00 8 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 -0.07 0.03 9 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 -0.04 0.00 10 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 -0.07 -0.03 11 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 -0.10 0.00 12 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 0.09 -0.10 13 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 0.10 -0.16 14 1 0.26 0.01 -0.02 0.10 0.00 0.00 0.24 -0.18 -0.11 15 1 0.24 -0.01 -0.05 0.10 0.00 0.00 0.22 0.20 -0.16 16 1 0.26 -0.01 -0.02 0.10 0.00 0.00 -0.24 -0.18 0.11 17 1 0.24 0.01 -0.05 0.10 0.00 0.00 -0.22 0.20 0.16 18 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 0.10 0.16 19 1 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 0.09 0.10 20 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 0.15 -0.09 -0.07 21 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 0.04 -0.05 0.08 22 8 -0.29 0.01 0.19 0.14 0.00 -0.29 -0.04 -0.05 -0.08 23 1 0.04 0.01 -0.20 0.05 0.00 -0.10 -0.15 -0.09 0.07 7 8 9 A A A Frequencies -- 234.7603 257.8348 359.4502 Red. masses -- 3.8325 1.9110 3.0031 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3483 0.1318 2.8088 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 2 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 3 6 -0.13 0.00 0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 4 6 -0.13 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 5 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 6 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 7 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 8 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 9 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 10 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.06 11 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 12 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 13 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 14 1 -0.23 -0.01 0.05 0.41 -0.20 0.14 -0.33 -0.01 -0.12 15 1 -0.15 0.01 0.27 0.27 0.11 -0.28 -0.20 0.00 0.24 16 1 -0.23 0.01 0.05 -0.41 -0.20 -0.14 -0.33 0.01 -0.12 17 1 -0.15 -0.01 0.27 -0.27 0.11 0.28 -0.20 0.00 0.24 18 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 19 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 20 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 21 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 22 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 23 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 10 11 12 A A A Frequencies -- 390.6281 446.5994 500.8203 Red. masses -- 11.0336 7.0441 2.1240 Frc consts -- 0.9920 0.8278 0.3139 IR Inten -- 19.5837 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.06 -0.04 0.00 0.06 -0.13 -0.02 0.13 2 6 -0.04 -0.01 0.05 0.10 0.01 -0.05 0.08 0.03 -0.07 3 6 0.03 0.00 0.02 0.05 -0.07 0.00 -0.02 0.00 -0.02 4 6 0.03 0.00 0.02 -0.05 -0.07 0.00 0.02 0.00 0.02 5 6 -0.04 0.01 0.05 -0.10 0.01 0.05 -0.08 0.03 0.07 6 6 0.06 0.00 -0.06 0.04 0.00 -0.06 0.13 -0.02 -0.13 7 6 -0.16 -0.02 -0.10 -0.21 -0.02 0.29 0.00 0.01 -0.04 8 6 -0.13 -0.01 -0.12 -0.14 0.07 0.26 0.01 -0.02 -0.04 9 8 -0.24 0.00 -0.16 0.00 0.06 0.00 0.00 -0.02 0.00 10 6 -0.13 0.01 -0.12 0.14 0.07 -0.26 -0.01 -0.02 0.04 11 6 -0.16 0.02 -0.10 0.21 -0.02 -0.29 0.00 0.01 0.04 12 1 0.15 0.00 -0.13 -0.14 -0.04 0.18 -0.42 -0.06 0.40 13 1 -0.12 -0.03 0.10 0.02 -0.01 -0.05 0.10 0.03 -0.08 14 1 0.10 -0.01 0.08 0.04 -0.14 -0.04 -0.17 0.01 -0.16 15 1 0.06 0.01 -0.05 0.05 -0.03 0.05 -0.08 -0.04 0.11 16 1 0.10 0.01 0.08 -0.04 -0.14 0.04 0.17 0.01 0.16 17 1 0.06 -0.01 -0.05 -0.05 -0.03 -0.05 0.08 -0.04 -0.11 18 1 -0.12 0.03 0.10 -0.02 -0.01 0.05 -0.10 0.03 0.08 19 1 0.15 0.00 -0.13 0.14 -0.04 -0.18 0.42 -0.06 -0.40 20 1 -0.20 0.02 -0.12 -0.10 -0.17 0.34 0.02 0.07 -0.09 21 8 0.31 0.28 0.25 -0.02 -0.01 -0.15 0.02 0.01 0.03 22 8 0.31 -0.28 0.25 0.02 -0.01 0.15 -0.02 0.01 -0.03 23 1 -0.20 -0.02 -0.12 0.10 -0.17 -0.34 -0.02 0.07 0.09 13 14 15 A A A Frequencies -- 554.9206 581.9276 601.5120 Red. masses -- 6.2301 5.5740 5.5634 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4598 0.4703 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.12 0.18 0.16 -0.14 0.02 -0.16 2 6 -0.01 0.00 -0.03 0.10 0.07 0.12 -0.03 0.31 0.04 3 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 0.05 0.03 0.18 4 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 5 6 0.01 0.00 0.03 -0.10 0.07 -0.12 -0.03 -0.31 0.04 6 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 -0.14 -0.02 -0.16 7 6 0.19 -0.14 0.01 0.06 -0.01 -0.02 0.04 -0.01 -0.04 8 6 0.23 0.13 0.06 0.07 0.01 -0.03 0.09 0.00 -0.09 9 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 0.07 10 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 0.09 0.00 -0.09 11 6 -0.19 -0.14 -0.01 -0.06 -0.01 0.02 0.04 0.01 -0.04 12 1 -0.15 0.00 0.08 0.19 0.03 0.21 0.03 -0.19 -0.13 13 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 -0.03 0.30 0.06 14 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 0.22 -0.13 0.24 15 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 0.12 -0.02 -0.08 16 1 0.05 0.05 0.07 0.01 -0.14 -0.19 0.22 0.13 0.24 17 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 0.12 0.02 -0.08 18 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.03 -0.30 0.06 19 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 0.03 0.19 -0.13 20 1 0.35 -0.34 0.10 0.04 -0.03 0.00 0.03 0.00 -0.04 21 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 -0.02 -0.01 0.02 22 8 0.18 -0.10 0.10 0.02 -0.02 0.00 -0.02 0.01 0.02 23 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 0.03 0.00 -0.04 16 17 18 A A A Frequencies -- 674.2425 698.0951 734.5365 Red. masses -- 6.7830 12.1762 6.0656 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2673 0.8738 4.8198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 2 6 0.02 0.13 -0.02 0.01 -0.02 0.00 -0.04 0.00 0.02 3 6 0.06 0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.01 4 6 0.06 -0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 5 6 0.02 -0.13 -0.02 0.01 0.02 0.00 0.04 0.00 -0.02 6 6 -0.05 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 7 6 0.05 0.03 -0.09 -0.11 0.03 -0.05 0.23 0.20 -0.07 8 6 -0.27 0.03 0.33 0.05 0.39 -0.04 -0.09 -0.06 0.30 9 8 0.13 0.00 -0.16 0.31 0.00 0.27 0.00 -0.03 0.00 10 6 -0.27 -0.03 0.33 0.05 -0.39 -0.04 0.09 -0.06 -0.30 11 6 0.05 -0.03 -0.09 -0.11 -0.03 -0.05 -0.23 0.20 0.07 12 1 0.07 -0.06 -0.07 0.02 0.01 -0.01 -0.03 0.00 0.03 13 1 0.23 0.17 -0.13 0.01 -0.02 0.01 0.12 0.04 -0.10 14 1 -0.05 0.02 -0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 15 1 -0.02 -0.09 0.14 0.00 0.00 0.00 0.01 0.01 0.01 16 1 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 17 1 -0.02 0.09 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 18 1 0.23 -0.17 -0.13 0.01 0.02 0.01 -0.12 0.04 0.10 19 1 0.07 0.06 -0.07 0.02 -0.01 -0.01 0.03 0.00 -0.03 20 1 0.29 -0.08 -0.12 0.01 -0.25 0.13 0.42 0.22 -0.16 21 8 0.05 0.05 -0.08 -0.13 0.37 -0.07 0.09 -0.11 -0.02 22 8 0.05 -0.05 -0.08 -0.13 -0.37 -0.07 -0.09 -0.11 0.02 23 1 0.29 0.08 -0.12 0.01 0.25 0.13 -0.42 0.22 0.16 19 20 21 A A A Frequencies -- 771.5547 802.3415 819.7737 Red. masses -- 5.8259 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5753 72.0889 0.3781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 2 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 3 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 4 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 5 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 6 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 7 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 8 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 9 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 10 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 11 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 12 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.03 -0.04 13 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 14 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 15 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 16 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 17 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 18 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 19 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.03 -0.04 20 1 -0.24 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 21 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.24 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 22 23 24 A A A Frequencies -- 877.5844 891.9308 971.0806 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2851 13.6385 1.0185 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.02 -0.05 0.01 0.04 0.00 0.03 0.09 2 6 0.03 -0.08 -0.01 -0.01 -0.02 0.01 -0.01 -0.05 0.01 3 6 0.03 0.02 -0.06 0.02 -0.01 0.00 0.02 0.02 -0.07 4 6 -0.03 0.02 0.06 0.02 0.01 0.00 -0.02 0.02 0.07 5 6 -0.03 -0.08 0.01 -0.01 0.02 0.01 0.01 -0.05 -0.01 6 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.00 0.03 -0.09 7 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.06 0.01 -0.02 8 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 10 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 11 6 0.00 0.04 -0.02 0.00 0.02 -0.01 -0.06 0.01 0.02 12 1 -0.05 0.01 0.15 0.29 0.06 -0.28 0.25 0.03 -0.13 13 1 -0.51 -0.18 0.28 -0.24 -0.06 0.09 0.18 -0.01 -0.15 14 1 -0.14 0.03 -0.19 -0.06 0.09 -0.02 -0.11 0.00 -0.18 15 1 -0.03 0.03 0.11 -0.04 -0.08 0.07 -0.02 0.02 0.05 16 1 0.14 0.03 0.19 -0.06 -0.09 -0.02 0.11 0.00 0.18 17 1 0.03 0.03 -0.11 -0.04 0.08 0.07 0.02 0.02 -0.05 18 1 0.51 -0.18 -0.28 -0.24 0.06 0.09 -0.18 -0.01 0.15 19 1 0.05 0.01 -0.15 0.29 -0.06 -0.28 -0.25 0.03 0.13 20 1 0.02 0.07 -0.02 0.38 0.09 -0.28 -0.41 -0.16 0.32 21 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 1 -0.02 0.07 0.02 0.38 -0.09 -0.28 0.41 -0.16 -0.32 25 26 27 A A A Frequencies -- 976.7601 984.8494 996.8593 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0541 2.7323 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 2 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 3 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 4 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 5 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 6 6 0.02 0.00 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 7 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 8 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 9 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 11 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 12 1 -0.20 0.00 0.14 -0.41 -0.04 0.39 0.02 -0.11 -0.11 13 1 0.37 0.05 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.28 14 1 -0.03 0.15 0.06 0.03 -0.01 0.04 -0.08 -0.14 -0.13 15 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 16 1 -0.03 -0.15 0.06 -0.03 -0.01 -0.04 0.08 -0.14 0.13 17 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 18 1 0.37 -0.05 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 19 1 -0.20 0.00 0.13 0.41 -0.04 -0.39 -0.02 -0.11 0.11 20 1 0.26 0.17 -0.23 -0.24 -0.13 0.22 -0.29 -0.11 0.22 21 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 1 0.26 -0.17 -0.23 0.24 -0.13 -0.22 0.29 -0.11 -0.22 28 29 30 A A A Frequencies -- 1059.1428 1063.8561 1068.9950 Red. masses -- 1.6383 2.0732 2.1180 Frc consts -- 1.0828 1.3825 1.4260 IR Inten -- 0.0560 1.9137 19.0307 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 2 6 0.06 0.03 -0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 3 6 -0.13 0.00 -0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 4 6 0.13 0.00 0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 5 6 -0.06 0.03 0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 6 6 -0.02 0.00 -0.05 0.01 0.02 0.02 0.00 0.00 0.02 7 6 0.00 0.00 -0.04 0.01 0.01 0.03 -0.08 -0.03 -0.08 8 6 0.00 0.00 0.02 0.00 0.01 -0.01 0.03 -0.03 0.05 9 8 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 10 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 11 6 0.00 0.00 0.04 0.01 -0.01 0.03 0.08 -0.03 0.08 12 1 0.13 -0.15 0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 13 1 -0.17 -0.03 0.17 0.30 0.08 0.41 0.06 0.00 -0.06 14 1 0.21 -0.04 0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 15 1 -0.01 -0.11 -0.45 -0.01 0.18 -0.08 0.01 0.07 0.14 16 1 -0.21 -0.04 -0.24 -0.04 -0.18 -0.08 0.03 0.03 0.02 17 1 0.01 -0.11 0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.14 18 1 0.17 -0.03 -0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 19 1 -0.13 -0.15 -0.07 0.06 0.16 0.09 0.08 0.08 0.02 20 1 -0.22 0.03 0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 21 8 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 22 8 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 23 1 0.22 0.03 -0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 31 32 33 A A A Frequencies -- 1095.9803 1099.5858 1101.8409 Red. masses -- 1.1732 5.1426 1.6995 Frc consts -- 0.8303 3.6635 1.2156 IR Inten -- 3.2123 2.8594 9.3833 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 0.01 2 6 0.01 0.01 -0.02 -0.01 -0.02 0.02 -0.06 0.08 0.08 3 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.02 -0.01 -0.10 4 6 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.02 -0.01 0.10 5 6 0.01 -0.01 -0.02 -0.01 0.02 0.02 0.06 0.08 -0.08 6 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 -0.01 7 6 0.05 0.03 0.03 -0.23 -0.01 -0.20 -0.04 -0.02 0.01 8 6 -0.03 0.00 0.00 0.01 -0.07 0.04 0.00 -0.01 0.00 9 8 0.02 0.00 0.01 0.23 0.00 0.17 0.00 0.03 0.00 10 6 -0.03 0.00 0.00 0.01 0.07 0.04 0.00 -0.01 0.00 11 6 0.05 -0.03 0.03 -0.23 0.01 -0.20 0.04 -0.02 -0.01 12 1 0.01 0.00 -0.01 -0.01 -0.03 0.02 0.15 -0.36 0.20 13 1 -0.13 -0.01 -0.04 0.15 0.00 0.09 0.15 0.11 0.02 14 1 -0.01 -0.11 -0.04 0.00 0.10 0.04 -0.12 -0.17 -0.27 15 1 0.02 0.03 0.03 -0.01 0.00 -0.01 -0.07 -0.26 -0.12 16 1 -0.01 0.11 -0.04 0.00 -0.10 0.04 0.12 -0.17 0.27 17 1 0.02 -0.03 0.03 -0.01 0.00 -0.01 0.07 -0.26 0.12 18 1 -0.13 0.01 -0.04 0.15 0.00 0.09 -0.15 0.11 -0.02 19 1 0.01 0.00 -0.01 -0.01 0.03 0.02 -0.15 -0.36 -0.20 20 1 -0.32 0.56 -0.22 -0.36 0.22 -0.33 0.11 0.09 -0.14 21 8 -0.01 0.03 -0.01 0.06 -0.13 0.04 0.00 -0.01 0.00 22 8 -0.01 -0.03 -0.01 0.06 0.13 0.04 0.00 -0.01 0.00 23 1 -0.32 -0.56 -0.22 -0.36 -0.22 -0.33 -0.11 0.09 0.14 34 35 36 A A A Frequencies -- 1160.6181 1167.5002 1182.3578 Red. masses -- 1.1603 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3473 3.2309 0.6744 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 2 6 0.03 0.03 -0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 3 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 0.01 0.02 0.05 4 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 5 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 6 6 0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 7 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 8 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 10 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 12 1 0.03 0.01 0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 13 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 0.20 -0.05 0.38 14 1 0.09 0.38 0.29 0.01 0.51 0.17 0.05 0.10 0.12 15 1 -0.09 -0.35 -0.30 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 16 1 0.09 -0.38 0.29 -0.01 0.51 -0.17 0.05 -0.10 0.12 17 1 -0.09 0.35 -0.30 0.07 -0.41 0.08 -0.02 0.08 0.01 18 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 0.20 0.05 0.38 19 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 20 1 -0.09 0.03 0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 37 38 39 A A A Frequencies -- 1198.6997 1203.0922 1208.2665 Red. masses -- 1.4779 1.5013 2.0267 Frc consts -- 1.2511 1.2803 1.7433 IR Inten -- 92.0952 0.8586 162.6521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.07 0.05 0.04 0.00 0.01 0.01 2 6 0.01 -0.01 0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 3 6 0.01 -0.01 -0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 4 6 -0.01 -0.01 0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 5 6 -0.01 -0.01 -0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 6 6 0.00 0.02 -0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 7 6 -0.01 -0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 0.02 8 6 0.05 0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 9 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 10 6 -0.05 0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 0.07 11 6 0.01 -0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 12 1 -0.11 0.27 -0.09 -0.21 0.55 -0.10 -0.10 0.26 -0.09 13 1 0.31 -0.01 0.47 -0.11 0.10 -0.22 0.25 -0.01 0.42 14 1 -0.01 -0.04 -0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 15 1 -0.03 -0.18 -0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 16 1 0.01 -0.04 0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 17 1 0.03 -0.18 0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 18 1 -0.31 -0.01 -0.47 -0.11 -0.10 -0.22 -0.25 -0.01 -0.42 19 1 0.11 0.27 0.09 -0.21 -0.55 -0.10 0.10 0.26 0.09 20 1 -0.11 0.12 -0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 21 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 22 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 1 0.11 0.12 0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 40 41 42 A A A Frequencies -- 1242.7586 1303.9940 1335.8898 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2018 0.0541 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 2 6 0.01 -0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 3 6 0.00 0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 4 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 5 6 0.01 0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 6 6 -0.02 -0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 7 6 0.01 -0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 8 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 11 6 0.01 0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 12 1 -0.03 0.04 -0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 13 1 -0.12 -0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 14 1 0.07 0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 15 1 0.06 0.40 0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 16 1 0.07 -0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 17 1 0.06 -0.40 0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 18 1 -0.12 0.01 -0.23 0.03 0.00 0.00 0.20 0.02 0.31 19 1 -0.03 -0.04 -0.04 0.03 0.07 0.02 0.18 0.39 0.14 20 1 -0.05 0.00 0.02 -0.21 0.57 -0.21 0.02 -0.03 0.00 21 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 23 1 -0.05 0.00 0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 43 44 45 A A A Frequencies -- 1391.5396 1401.5411 1409.4237 Red. masses -- 8.1498 1.1166 3.5019 Frc consts -- 9.2979 1.2923 4.0986 IR Inten -- 220.4129 5.3843 1.5326 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 2 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 3 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 4 6 0.00 -0.02 -0.01 0.01 0.06 0.03 0.03 -0.29 0.12 5 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 6 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 7 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.02 0.03 -0.06 0.02 0.04 -0.11 -0.01 13 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 14 1 0.10 -0.08 0.05 0.35 -0.25 0.19 -0.07 -0.19 -0.19 15 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 -0.05 -0.27 -0.27 16 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 -0.07 0.19 -0.19 17 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 -0.05 0.27 -0.27 18 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 19 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 0.04 0.11 -0.01 20 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 -0.01 -0.01 0.02 21 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 -0.01 0.01 0.02 46 47 48 A A A Frequencies -- 1415.1975 1442.3964 1470.7320 Red. masses -- 1.1212 2.2877 6.0532 Frc consts -- 1.3230 2.8042 7.7144 IR Inten -- 3.2347 2.8755 95.6578 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.03 -0.05 0.02 0.07 -0.15 0.06 2 6 0.00 0.01 0.00 0.02 0.08 0.08 -0.02 0.06 -0.18 3 6 -0.01 0.04 -0.05 -0.05 -0.10 -0.17 0.00 -0.01 0.06 4 6 -0.01 -0.04 -0.05 0.05 -0.10 0.17 0.00 0.01 0.06 5 6 0.00 -0.01 0.00 -0.02 0.08 -0.08 -0.02 -0.06 -0.18 6 6 0.01 -0.01 0.01 -0.03 -0.05 -0.02 0.07 0.15 0.06 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 8 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 9 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.03 12 1 0.01 0.00 0.01 -0.11 0.23 -0.07 -0.01 -0.06 0.06 13 1 0.00 0.01 -0.01 -0.05 0.07 -0.02 -0.13 0.01 0.11 14 1 0.35 -0.25 0.19 0.15 0.28 0.23 0.04 0.19 0.17 15 1 -0.23 -0.24 0.40 -0.02 0.33 0.32 0.02 0.11 0.08 16 1 0.35 0.25 0.19 -0.15 0.28 -0.23 0.04 -0.19 0.17 17 1 -0.23 0.24 0.40 0.02 0.33 -0.32 0.02 -0.11 0.08 18 1 0.00 -0.01 -0.01 0.05 0.07 0.02 -0.13 -0.01 0.11 19 1 0.01 0.00 0.01 0.11 0.23 0.07 -0.01 0.06 0.06 20 1 0.02 -0.01 0.01 0.02 0.00 -0.01 0.37 0.07 0.07 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 23 1 0.02 0.01 0.01 -0.02 0.00 0.01 0.37 -0.07 0.07 49 50 51 A A A Frequencies -- 1544.1334 1665.6960 1691.7641 Red. masses -- 4.5785 9.5868 8.3909 Frc consts -- 6.4320 15.6716 14.1494 IR Inten -- 1.9071 14.3371 17.1335 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 0.08 -0.14 0.44 -0.12 0.25 -0.19 0.23 2 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 -0.26 0.13 -0.31 3 6 0.03 0.03 0.08 0.00 0.02 -0.03 0.03 0.01 0.08 4 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 -0.03 0.01 -0.08 5 6 -0.17 -0.01 -0.22 0.11 0.12 0.16 0.26 0.13 0.31 6 6 0.09 -0.23 0.08 -0.14 -0.44 -0.12 -0.25 -0.19 -0.23 7 6 0.01 -0.07 0.00 0.01 0.33 -0.03 -0.01 0.00 0.01 8 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 11 6 0.01 0.07 0.00 0.01 -0.33 -0.03 0.01 0.00 -0.01 12 1 0.26 -0.15 0.23 0.08 0.02 0.00 -0.02 0.31 0.03 13 1 0.25 0.05 0.29 0.10 -0.10 0.08 0.04 0.15 0.13 14 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 0.03 0.01 0.04 15 1 0.03 0.12 0.13 0.01 -0.08 -0.11 -0.01 0.05 0.15 16 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 -0.03 0.01 -0.04 17 1 0.03 -0.12 0.13 0.01 0.08 -0.11 0.01 0.05 -0.15 18 1 0.25 -0.05 0.29 0.10 0.10 0.08 -0.04 0.15 -0.13 19 1 0.26 0.15 0.23 0.08 -0.02 0.00 0.02 0.31 -0.03 20 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 23 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6477 2176.0252 2980.7304 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9078 5.6898 IR Inten -- 632.3485 202.3299 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 8 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 9 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 10 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 11 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 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 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 14 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 0.18 -0.38 15 1 0.01 0.00 0.01 0.01 0.01 0.00 0.40 -0.16 0.14 16 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 0.18 0.38 17 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.40 -0.16 -0.14 18 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 21 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.11 0.14 0.31 0.10 0.00 0.00 0.00 23 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4053 3071.9411 3073.1780 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0989 11.7113 4.7067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 4 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.34 -0.19 0.39 -0.30 -0.13 0.30 -0.31 -0.14 0.31 15 1 -0.38 0.16 -0.14 0.50 -0.18 0.14 0.49 -0.18 0.13 16 1 -0.34 0.19 0.39 -0.30 0.13 0.30 0.31 -0.14 -0.31 17 1 -0.38 -0.16 -0.14 0.50 0.18 0.14 -0.49 -0.18 -0.13 18 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2083 3166.3757 3186.6602 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6935 4.6756 32.5312 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.03 -0.03 -0.04 2 6 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.03 -0.03 0.04 7 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 -0.06 -0.07 -0.08 -0.08 -0.10 0.39 0.35 0.46 13 1 -0.10 0.69 0.07 -0.10 0.68 0.07 -0.02 0.11 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.69 -0.07 -0.10 -0.68 0.07 0.02 0.11 -0.01 19 1 0.06 -0.06 0.07 -0.08 0.08 -0.10 -0.39 0.35 -0.46 20 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 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 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8604 3224.5033 3230.5993 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2446 46.3274 82.8253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 0.02 0.04 0.04 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.02 -0.04 0.04 0.02 -0.04 0.04 12 1 0.38 0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 -0.01 13 1 -0.02 0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.14 0.01 0.00 0.01 0.00 0.00 0.02 0.00 19 1 0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 0.01 -0.01 20 1 -0.01 -0.02 -0.02 0.24 0.41 0.52 -0.23 -0.41 -0.52 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 1 -0.01 0.02 -0.02 -0.24 0.41 -0.52 -0.23 0.41 -0.52 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.199522048.831752672.03534 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00000 Z -0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88086 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.6 (Joules/Mol) 116.27787 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.22 200.30 240.99 314.98 (Kelvin) 337.77 370.97 517.17 562.03 642.56 720.57 798.41 837.26 865.44 970.08 1004.40 1056.83 1110.09 1154.39 1179.47 1262.65 1283.29 1397.17 1405.34 1416.98 1434.26 1523.87 1530.65 1538.04 1576.87 1582.06 1585.30 1669.87 1679.77 1701.15 1724.66 1730.98 1738.42 1788.05 1876.15 1922.05 2002.11 2016.50 2027.84 2036.15 2075.28 2116.05 2221.66 2396.56 2434.07 3019.48 3130.81 4288.60 4321.22 4419.83 4421.61 4554.02 4555.70 4584.89 4599.56 4639.34 4648.11 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165087D-68 -68.782286 -158.377067 Total V=0 0.281765D+17 16.449886 37.877263 Vib (Bot) 0.173526D-82 -82.760636 -190.563407 Vib (Bot) 1 0.339302D+01 0.530586 1.221720 Vib (Bot) 2 0.164832D+01 0.217040 0.499754 Vib (Bot) 3 0.146090D+01 0.164620 0.379052 Vib (Bot) 4 0.120412D+01 0.080671 0.185752 Vib (Bot) 5 0.903937D+00 -0.043862 -0.100996 Vib (Bot) 6 0.837214D+00 -0.077163 -0.177675 Vib (Bot) 7 0.754118D+00 -0.122561 -0.282207 Vib (Bot) 8 0.510106D+00 -0.292340 -0.673137 Vib (Bot) 9 0.459389D+00 -0.337819 -0.777857 Vib (Bot) 10 0.385042D+00 -0.414492 -0.954402 Vib (Bot) 11 0.327929D+00 -0.484220 -1.114959 Vib (Bot) 12 0.281464D+00 -0.550577 -1.267749 Vib (Bot) 13 0.261352D+00 -0.582774 -1.341888 Vib (Bot) 14 0.247855D+00 -0.605803 -1.394913 Vib (V=0) 0.296167D+03 2.471537 5.690923 Vib (V=0) 1 0.392966D+01 0.594355 1.368553 Vib (V=0) 2 0.222248D+01 0.346838 0.798625 Vib (V=0) 3 0.204409D+01 0.310501 0.714955 Vib (V=0) 4 0.180381D+01 0.256190 0.589900 Vib (V=0) 5 0.153301D+01 0.185544 0.427231 Vib (V=0) 6 0.147516D+01 0.168838 0.388763 Vib (V=0) 7 0.140482D+01 0.147620 0.339907 Vib (V=0) 8 0.121429D+01 0.084322 0.194158 Vib (V=0) 9 0.117900D+01 0.071513 0.164665 Vib (V=0) 10 0.113108D+01 0.053492 0.123170 Vib (V=0) 11 0.109794D+01 0.040580 0.093440 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106419D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008034 13.834010 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000025 0.000000037 -0.000000018 2 6 -0.000000007 0.000000002 0.000000045 3 6 0.000000003 -0.000000015 0.000000024 4 6 0.000000004 0.000000025 0.000000003 5 6 0.000000026 -0.000000011 0.000000032 6 6 0.000000011 -0.000000034 -0.000000030 7 6 -0.000000038 -0.000000077 -0.000000016 8 6 0.000000024 0.000000019 -0.000000005 9 8 0.000000028 0.000000043 -0.000000037 10 6 -0.000000041 -0.000000038 -0.000000015 11 6 -0.000000066 0.000000071 0.000000031 12 1 0.000000006 0.000000002 0.000000002 13 1 -0.000000007 -0.000000003 0.000000009 14 1 -0.000000003 0.000000003 0.000000000 15 1 0.000000000 -0.000000006 0.000000001 16 1 0.000000001 -0.000000005 -0.000000008 17 1 0.000000044 -0.000000006 0.000000040 18 1 0.000000006 0.000000002 0.000000006 19 1 0.000000007 0.000000000 -0.000000004 20 1 -0.000000001 -0.000000012 -0.000000005 21 8 -0.000000005 0.000000022 -0.000000017 22 8 -0.000000014 -0.000000023 -0.000000048 23 1 -0.000000003 0.000000006 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000077 RMS 0.000000025 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RAM1|ZDO|C10H10O3|JL8913|08-Mar-20 16|0||# opt=(calcall,qst2,noeigen) freq am1 geom=connectivity||TS opt+ freq diels aldor exo product AM1||0,1|C,0.7352967613,-0.7121674012,1.0 238100343|C,1.3520920381,-1.3759972973,-0.035991196|C,2.5595838204,-0. 7827305048,-0.6758293641|C,2.5544437635,0.7392892706,-0.6884211791|C,1 .3429362305,1.3348921546,-0.0584200217|C,0.7305793466,0.6845376233,1.0 122541725|C,-0.1655047714,-0.7423716946,-1.452337725|C,0.4773562052,-1 .1854668459,-2.719266067|O,0.8590272592,-0.0504698045,-3.463023985|C,0 .4696636569,1.0940788195,-2.738129884|C,-0.1702641662,0.667682668,-1.4 640066917|H,0.1322198718,-1.2644387021,1.7587706179|H,1.2251831857,-2. 4633578431,-0.1644175444|H,3.4565505272,-1.144492163,-0.0989150987|H,2 .6782313024,-1.1759079098,-1.7221328766|H,3.4489138597,1.1165960438,-0 .1176202726|H,2.6704925858,1.1158943336,-1.7410930846|H,1.2086930206,2 .4190969197,-0.2048130254|H,0.1237447254,1.2448078407,1.738009923|H,-0 .8931965186,-1.3825849506,-0.9480374674|O,0.7281521192,-2.2678076122,- 3.2245834018|O,0.7131785929,2.1695767014,-3.2613033775|H,-0.902290106, 1.311227704,-0.9703318151||Version=EM64W-G09RevD.01|State=1-A|HF=-0.05 04199|RMSD=4.401e-009|RMSF=2.531e-008|ZeroPoint=0.1853006|Thermal=0.19 53013|Dipole=-0.3116547,0.0168786,2.1666544|DipoleDeriv=-0.3528928,0.1 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1675,0.00012005,-0.00775635,0.00068651,-0.00008309,0.00048931,0.000430 78,-0.00020053,0.00012097,-0.00976341,0.00043991,-0.01041234,-0.004387 48,-0.00612223,0.00253307,0.00480257,-0.01189518,0.00776905,0.00241686 ,0.00227638,0.00041754,0.00106070,-0.00190823,-0.00322311,0.02027083,- 0.00966131,-0.01620006,0.09590691,-0.06475686,-0.08472138,0.00012670,- 0.00003901,0.00019441,0.00015843,-0.00017245,0.00017049,0.00011926,0.0 0002078,-0.00005983,-0.00007595,-0.00000505,-0.00002389,-0.00000905,0. 00005079,-0.00000920,-0.00007715,-0.00002438,-0.00004596,-0.00022585,0 .00008631,0.00014908,0.00022589,0.00006200,0.00024956,-0.00115720,0.00 029256,-0.00083182,-0.00030652,-0.00048701,0.00015001,-0.00044603,0.00 022685,-0.00054291,-0.10532861,0.08544816,0.10828678||-0.00000002,-0.0 0000004,0.00000002,0.,0.,-0.00000005,0.,0.00000001,-0.00000002,0.,-0.0 0000002,0.,-0.00000003,0.00000001,-0.00000003,-0.00000001,0.00000003,0 .00000003,0.00000004,0.00000008,0.00000002,-0.00000002,-0.00000002,0., -0.00000003,-0.00000004,0.00000004,0.00000004,0.00000004,0.00000002,0. 00000007,-0.00000007,-0.00000003,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,-0.00000004,0.,-0.00000004,0.,0.,0.,0.,0.,0.,0.,0.00000001,0., 0.,-0.00000002,0.00000002,0.00000001,0.00000002,0.00000005,0.,0.,0.||| @ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 08 16:39:10 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_exo_2.chk" --------------------------------------- TS opt+freq diels aldor exo product AM1 --------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7352967613,-0.7121674012,1.0238100343 C,0,1.3520920381,-1.3759972973,-0.035991196 C,0,2.5595838204,-0.7827305048,-0.6758293641 C,0,2.5544437635,0.7392892706,-0.6884211791 C,0,1.3429362305,1.3348921546,-0.0584200217 C,0,0.7305793466,0.6845376233,1.0122541725 C,0,-0.1655047714,-0.7423716946,-1.452337725 C,0,0.4773562052,-1.1854668459,-2.719266067 O,0,0.8590272592,-0.0504698045,-3.463023985 C,0,0.4696636569,1.0940788195,-2.738129884 C,0,-0.1702641662,0.667682668,-1.4640066917 H,0,0.1322198718,-1.2644387021,1.7587706179 H,0,1.2251831857,-2.4633578431,-0.1644175444 H,0,3.4565505272,-1.144492163,-0.0989150987 H,0,2.6782313024,-1.1759079098,-1.7221328766 H,0,3.4489138597,1.1165960438,-0.1176202726 H,0,2.6704925858,1.1158943336,-1.7410930846 H,0,1.2086930206,2.4190969197,-0.2048130254 H,0,0.1237447254,1.2448078407,1.738009923 H,0,-0.8931965186,-1.3825849506,-0.9480374674 O,0,0.7281521192,-2.2678076122,-3.2245834018 O,0,0.7131785929,2.1695767014,-3.2613033775 H,0,-0.902290106,1.311227704,-0.9703318151 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4898 calculate D2E/DX2 analytically ! ! R5 R(2,7) 2.1704 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.1022 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5221 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.1262 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.124 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.1262 calculate D2E/DX2 analytically ! ! R12 R(4,17) 1.124 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3944 calculate D2E/DX2 analytically ! ! R14 R(5,11) 2.1704 calculate D2E/DX2 analytically ! ! R15 R(5,18) 1.1022 calculate D2E/DX2 analytically ! ! R16 R(6,19) 1.0995 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.4882 calculate D2E/DX2 analytically ! ! R18 R(7,11) 1.4101 calculate D2E/DX2 analytically ! ! R19 R(7,20) 1.0926 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.4096 calculate D2E/DX2 analytically ! ! R21 R(8,21) 1.2205 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.4096 calculate D2E/DX2 analytically ! ! R23 R(10,11) 1.4882 calculate D2E/DX2 analytically ! ! R24 R(10,17) 2.4162 calculate D2E/DX2 analytically ! ! R25 R(10,22) 1.2205 calculate D2E/DX2 analytically ! ! R26 R(11,23) 1.0926 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.1163 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.7678 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.3949 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6948 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 92.7345 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 120.4823 calculate D2E/DX2 analytically ! ! A7 A(3,2,7) 99.7999 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 115.8572 calculate D2E/DX2 analytically ! ! A9 A(7,2,13) 97.5538 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.5175 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 107.3148 calculate D2E/DX2 analytically ! ! A12 A(2,3,15) 110.246 calculate D2E/DX2 analytically ! ! A13 A(4,3,14) 109.1564 calculate D2E/DX2 analytically ! ! A14 A(4,3,15) 110.0255 calculate D2E/DX2 analytically ! ! A15 A(14,3,15) 106.2854 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 113.5175 calculate D2E/DX2 analytically ! ! A17 A(3,4,16) 109.1564 calculate D2E/DX2 analytically ! ! A18 A(3,4,17) 110.0255 calculate D2E/DX2 analytically ! ! A19 A(5,4,16) 107.3148 calculate D2E/DX2 analytically ! ! A20 A(5,4,17) 110.246 calculate D2E/DX2 analytically ! ! A21 A(16,4,17) 106.2855 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 119.6948 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 99.7998 calculate D2E/DX2 analytically ! ! A24 A(4,5,18) 115.8572 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 92.7346 calculate D2E/DX2 analytically ! ! A26 A(6,5,18) 120.4823 calculate D2E/DX2 analytically ! ! A27 A(11,5,18) 97.5538 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.1163 calculate D2E/DX2 analytically ! ! A29 A(1,6,19) 120.3949 calculate D2E/DX2 analytically ! ! A30 A(5,6,19) 120.7678 calculate D2E/DX2 analytically ! ! A31 A(2,7,8) 99.5891 calculate D2E/DX2 analytically ! ! A32 A(2,7,11) 107.4389 calculate D2E/DX2 analytically ! ! A33 A(2,7,20) 89.6236 calculate D2E/DX2 analytically ! ! A34 A(8,7,11) 106.9862 calculate D2E/DX2 analytically ! ! A35 A(8,7,20) 120.4102 calculate D2E/DX2 analytically ! ! A36 A(11,7,20) 125.9808 calculate D2E/DX2 analytically ! ! A37 A(7,8,9) 109.0508 calculate D2E/DX2 analytically ! ! A38 A(7,8,21) 134.8497 calculate D2E/DX2 analytically ! ! A39 A(9,8,21) 116.0992 calculate D2E/DX2 analytically ! ! A40 A(8,9,10) 107.9172 calculate D2E/DX2 analytically ! ! A41 A(9,10,11) 109.0508 calculate D2E/DX2 analytically ! ! A42 A(9,10,17) 88.1626 calculate D2E/DX2 analytically ! ! A43 A(9,10,22) 116.0993 calculate D2E/DX2 analytically ! ! A44 A(11,10,17) 92.3481 calculate D2E/DX2 analytically ! ! A45 A(11,10,22) 134.8497 calculate D2E/DX2 analytically ! ! A46 A(17,10,22) 89.2661 calculate D2E/DX2 analytically ! ! A47 A(5,11,7) 107.4389 calculate D2E/DX2 analytically ! ! A48 A(5,11,10) 99.5892 calculate D2E/DX2 analytically ! ! A49 A(5,11,23) 89.6235 calculate D2E/DX2 analytically ! ! A50 A(7,11,10) 106.9862 calculate D2E/DX2 analytically ! ! A51 A(7,11,23) 125.9808 calculate D2E/DX2 analytically ! ! A52 A(10,11,23) 120.4101 calculate D2E/DX2 analytically ! ! A53 A(4,17,10) 106.821 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 34.359 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -68.5497 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -168.9677 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) -155.3314 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,7) 101.7599 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,13) 1.3419 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,19) 170.3472 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) -170.3472 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,19) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -32.879 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,14) 87.8199 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -156.8354 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,4) 65.9934 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,14) -173.3077 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,15) -57.963 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) 169.4057 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,14) -69.8954 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,15) 45.4493 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,8) 170.6904 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,11) 59.3674 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,20) -68.4951 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) 49.924 calculate D2E/DX2 analytically ! ! D24 D(3,2,7,11) -61.399 calculate D2E/DX2 analytically ! ! D25 D(3,2,7,20) 170.7385 calculate D2E/DX2 analytically ! ! D26 D(13,2,7,8) -68.0692 calculate D2E/DX2 analytically ! ! D27 D(13,2,7,11) -179.3922 calculate D2E/DX2 analytically ! ! D28 D(13,2,7,20) 52.7453 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,16) 119.6553 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,17) -124.0763 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,5) -119.6554 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) -0.0001 calculate D2E/DX2 analytically ! ! D34 D(14,3,4,17) 116.2683 calculate D2E/DX2 analytically ! ! D35 D(15,3,4,5) 124.0762 calculate D2E/DX2 analytically ! ! D36 D(15,3,4,16) -116.2685 calculate D2E/DX2 analytically ! ! D37 D(15,3,4,17) -0.0001 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 32.8791 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -65.9933 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,18) -169.4057 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) -87.8198 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,11) 173.3078 calculate D2E/DX2 analytically ! ! D43 D(16,4,5,18) 69.8954 calculate D2E/DX2 analytically ! ! D44 D(17,4,5,6) 156.8355 calculate D2E/DX2 analytically ! ! D45 D(17,4,5,11) 57.9631 calculate D2E/DX2 analytically ! ! D46 D(17,4,5,18) -45.4493 calculate D2E/DX2 analytically ! ! D47 D(3,4,17,10) 83.5111 calculate D2E/DX2 analytically ! ! D48 D(5,4,17,10) -42.4409 calculate D2E/DX2 analytically ! ! D49 D(16,4,17,10) -158.4323 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,1) -34.359 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,19) 155.3313 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,1) 68.5497 calculate D2E/DX2 analytically ! ! D53 D(11,5,6,19) -101.7599 calculate D2E/DX2 analytically ! ! D54 D(18,5,6,1) 168.9677 calculate D2E/DX2 analytically ! ! D55 D(18,5,6,19) -1.3419 calculate D2E/DX2 analytically ! ! D56 D(4,5,11,7) 61.3994 calculate D2E/DX2 analytically ! ! D57 D(4,5,11,10) -49.9237 calculate D2E/DX2 analytically ! ! D58 D(4,5,11,23) -170.7382 calculate D2E/DX2 analytically ! ! D59 D(6,5,11,7) -59.367 calculate D2E/DX2 analytically ! ! D60 D(6,5,11,10) -170.69 calculate D2E/DX2 analytically ! ! D61 D(6,5,11,23) 68.4955 calculate D2E/DX2 analytically ! ! D62 D(18,5,11,7) 179.3926 calculate D2E/DX2 analytically ! ! D63 D(18,5,11,10) 68.0696 calculate D2E/DX2 analytically ! ! D64 D(18,5,11,23) -52.745 calculate D2E/DX2 analytically ! ! D65 D(2,7,8,9) -111.1103 calculate D2E/DX2 analytically ! ! D66 D(2,7,8,21) 69.057 calculate D2E/DX2 analytically ! ! D67 D(11,7,8,9) 0.5686 calculate D2E/DX2 analytically ! ! D68 D(11,7,8,21) -179.264 calculate D2E/DX2 analytically ! ! D69 D(20,7,8,9) 153.6436 calculate D2E/DX2 analytically ! ! D70 D(20,7,8,21) -26.189 calculate D2E/DX2 analytically ! ! D71 D(2,7,11,5) -0.0002 calculate D2E/DX2 analytically ! ! D72 D(2,7,11,10) 106.1722 calculate D2E/DX2 analytically ! ! D73 D(2,7,11,23) -102.6831 calculate D2E/DX2 analytically ! ! D74 D(8,7,11,5) -106.1725 calculate D2E/DX2 analytically ! ! D75 D(8,7,11,10) -0.0001 calculate D2E/DX2 analytically ! ! D76 D(8,7,11,23) 151.1446 calculate D2E/DX2 analytically ! ! D77 D(20,7,11,5) 102.6828 calculate D2E/DX2 analytically ! ! D78 D(20,7,11,10) -151.1448 calculate D2E/DX2 analytically ! ! D79 D(20,7,11,23) -0.0001 calculate D2E/DX2 analytically ! ! D80 D(7,8,9,10) -0.9242 calculate D2E/DX2 analytically ! ! D81 D(21,8,9,10) 178.9437 calculate D2E/DX2 analytically ! ! D82 D(8,9,10,11) 0.9242 calculate D2E/DX2 analytically ! ! D83 D(8,9,10,17) 92.7746 calculate D2E/DX2 analytically ! ! D84 D(8,9,10,22) -178.9437 calculate D2E/DX2 analytically ! ! D85 D(9,10,11,5) 111.1105 calculate D2E/DX2 analytically ! ! D86 D(9,10,11,7) -0.5685 calculate D2E/DX2 analytically ! ! D87 D(9,10,11,23) -153.6434 calculate D2E/DX2 analytically ! ! D88 D(17,10,11,5) 22.2445 calculate D2E/DX2 analytically ! ! D89 D(17,10,11,7) -89.4346 calculate D2E/DX2 analytically ! ! D90 D(17,10,11,23) 117.4905 calculate D2E/DX2 analytically ! ! D91 D(22,10,11,5) -69.0568 calculate D2E/DX2 analytically ! ! D92 D(22,10,11,7) 179.2642 calculate D2E/DX2 analytically ! ! D93 D(22,10,11,23) 26.1892 calculate D2E/DX2 analytically ! ! D94 D(9,10,17,4) -104.9836 calculate D2E/DX2 analytically ! ! D95 D(11,10,17,4) 4.0143 calculate D2E/DX2 analytically ! ! D96 D(22,10,17,4) 138.8742 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 0.735297 -0.712167 1.023810 2 6 0 1.352092 -1.375997 -0.035991 3 6 0 2.559584 -0.782731 -0.675829 4 6 0 2.554444 0.739289 -0.688421 5 6 0 1.342936 1.334892 -0.058420 6 6 0 0.730579 0.684538 1.012254 7 6 0 -0.165505 -0.742372 -1.452338 8 6 0 0.477356 -1.185467 -2.719266 9 8 0 0.859027 -0.050470 -3.463024 10 6 0 0.469664 1.094079 -2.738130 11 6 0 -0.170264 0.667683 -1.464007 12 1 0 0.132220 -1.264439 1.758771 13 1 0 1.225183 -2.463358 -0.164418 14 1 0 3.456551 -1.144492 -0.098915 15 1 0 2.678231 -1.175908 -1.722133 16 1 0 3.448914 1.116596 -0.117620 17 1 0 2.670493 1.115894 -1.741093 18 1 0 1.208693 2.419097 -0.204813 19 1 0 0.123745 1.244808 1.738010 20 1 0 -0.893197 -1.382585 -0.948037 21 8 0 0.728152 -2.267808 -3.224583 22 8 0 0.713179 2.169577 -3.261303 23 1 0 -0.902290 1.311228 -0.970332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394376 0.000000 3 C 2.494349 1.489763 0.000000 4 C 2.889249 2.519078 1.522081 0.000000 5 C 2.393930 2.710998 2.519077 1.489763 0.000000 6 C 1.396761 2.393930 2.889249 2.494349 1.394376 7 C 2.635083 2.170396 2.833849 3.190142 2.921203 8 C 3.781688 2.828680 2.945081 3.484725 3.765839 9 O 4.537051 3.707383 3.346125 3.346129 3.707388 10 C 4.181540 3.765834 3.484718 2.945079 2.828682 11 C 2.985508 2.921203 3.190140 2.833848 2.170396 12 H 1.099487 2.172948 3.471515 3.983823 3.394781 13 H 2.172220 1.102249 2.206054 3.506916 3.801553 14 H 2.975338 2.118089 1.126166 2.170241 3.258274 15 H 3.395623 2.154473 1.124018 2.179877 3.294703 16 H 3.465683 3.258274 2.170241 1.126166 2.118089 17 H 3.838161 3.294704 2.179877 1.124018 2.154473 18 H 3.396827 3.801553 3.506916 2.206054 1.102249 19 H 2.171136 3.394781 3.983823 3.471515 2.172948 20 H 2.643791 2.423467 3.515055 4.056596 3.629930 21 O 4.524258 3.369235 3.472138 4.337060 4.835493 22 O 5.164023 4.835488 4.337050 3.472132 3.369237 23 H 3.279088 3.629932 4.056595 3.515053 2.423465 6 7 8 9 10 6 C 0.000000 7 C 2.985507 0.000000 8 C 4.181541 1.488191 0.000000 9 O 4.537053 2.360350 1.409634 0.000000 10 C 3.781690 2.330075 2.279637 1.409634 0.000000 11 C 2.635085 1.410111 2.330075 2.360350 1.488191 12 H 2.171136 3.266866 4.492012 5.410093 5.089065 13 H 3.396827 2.560185 2.952880 4.103280 4.455352 14 H 3.465684 3.887511 3.967810 4.388763 4.571449 15 H 3.838161 2.889218 2.416240 2.758046 3.326088 16 H 2.975338 4.277996 4.571456 4.388768 3.967809 17 H 3.395623 3.402854 3.326099 2.758053 2.416238 18 H 2.172220 3.666009 4.455357 4.103287 2.952885 19 H 1.099487 3.769730 5.089065 5.410096 4.492016 20 H 3.279083 1.092578 2.248226 3.342151 3.345995 21 O 5.164024 2.503284 1.220535 2.233958 3.406719 22 O 4.524261 3.538910 3.406719 2.233958 1.220535 23 H 2.643795 2.234380 3.345994 3.342151 2.248226 11 12 13 14 15 11 C 0.000000 12 H 3.769733 0.000000 13 H 3.666009 2.516074 0.000000 14 H 4.277995 3.810060 2.592817 0.000000 15 H 3.402849 4.313549 2.489047 1.800445 0.000000 16 H 3.887509 4.493398 4.214646 2.261178 2.902410 17 H 2.889216 4.935368 4.169637 2.902410 2.291894 18 H 2.560184 4.310788 4.882650 4.214646 4.169636 19 H 3.266868 2.509347 4.310788 4.493400 4.935368 20 H 2.234380 2.896938 2.503929 4.438242 3.660196 21 O 3.538910 5.118174 3.106428 4.298348 2.693030 22 O 2.503284 6.109920 5.596153 5.339461 4.174056 23 H 1.092578 3.892591 4.407169 5.078328 4.423933 16 17 18 19 20 16 H 0.000000 17 H 1.800446 0.000000 18 H 2.592817 2.489046 0.000000 19 H 3.810059 4.313549 2.516074 0.000000 20 H 5.078329 4.423937 4.407165 3.892584 0.000000 21 O 5.339471 4.174071 5.596160 6.109919 2.931732 22 O 4.298344 2.693021 3.106433 5.118180 4.533155 23 H 4.438240 3.660192 2.503926 2.896942 2.693920 21 22 23 21 O 0.000000 22 O 4.437562 0.000000 23 H 4.533154 2.931732 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306620 -0.698388 -0.663500 2 6 0 -1.370627 -1.355500 0.134250 3 6 0 -0.965835 -0.761036 1.438915 4 6 0 -0.965841 0.761045 1.438910 5 6 0 -1.370635 1.355497 0.134241 6 6 0 -2.306624 0.698373 -0.663505 7 6 0 0.292079 -0.705057 -1.099828 8 6 0 1.425086 -1.139817 -0.238440 9 8 0 2.077239 0.000003 0.273981 10 6 0 1.425082 1.139820 -0.238441 11 6 0 0.292077 0.705054 -1.099830 12 1 0 -2.915029 -1.254685 -1.390991 13 1 0 -1.211785 -2.441326 0.030793 14 1 0 -1.692804 -1.130585 2.215576 15 1 0 0.044946 -1.145938 1.744838 16 1 0 -1.692813 1.130594 2.215567 17 1 0 0.044938 1.145956 1.744831 18 1 0 -1.211799 2.441323 0.030775 19 1 0 -2.915036 1.254662 -1.391000 20 1 0 -0.066120 -1.346963 -1.908146 21 8 0 1.885933 -2.218779 0.097965 22 8 0 1.885924 2.218783 0.097963 23 1 0 -0.066122 1.346957 -1.908150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200796 0.8808635 0.6754182 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5605000073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\TS_diels_alder_AM1_exo_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198513895E-01 A.U. after 2 cycles NFock= 1 Conv=0.85D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.70D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148966 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080715 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151514 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151514 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080715 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148966 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.205188 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.677298 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.264536 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.677298 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.205188 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859923 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 0.861887 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897100 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.892504 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.897100 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892504 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861887 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 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 H 0.859923 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829378 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263258 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263258 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829378 Mulliken charges: 1 1 C -0.148966 2 C -0.080715 3 C -0.151514 4 C -0.151514 5 C -0.080715 6 C -0.148966 7 C -0.205188 8 C 0.322702 9 O -0.264536 10 C 0.322702 11 C -0.205188 12 H 0.140077 13 H 0.138113 14 H 0.102900 15 H 0.107496 16 H 0.102900 17 H 0.107496 18 H 0.138113 19 H 0.140077 20 H 0.170622 21 O -0.263258 22 O -0.263258 23 H 0.170622 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008889 2 C 0.057398 3 C 0.058882 4 C 0.058882 5 C 0.057398 6 C -0.008889 7 C -0.034566 8 C 0.322702 9 O -0.264536 10 C 0.322702 11 C -0.034566 21 O -0.263258 22 O -0.263258 APT charges: 1 1 C -0.157084 2 C -0.119444 3 C -0.063176 4 C -0.063175 5 C -0.119444 6 C -0.157085 7 C -0.136068 8 C 1.154994 9 O -0.819597 10 C 1.154993 11 C -0.136068 12 H 0.140653 13 H 0.098365 14 H 0.058142 15 H 0.057113 16 H 0.058142 17 H 0.057113 18 H 0.098365 19 H 0.140653 20 H 0.094450 21 O -0.718154 22 O -0.718154 23 H 0.094450 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016431 2 C -0.021080 3 C 0.052079 4 C 0.052079 5 C -0.021080 6 C -0.016432 7 C -0.041618 8 C 1.154994 9 O -0.819597 10 C 1.154993 11 C -0.041618 21 O -0.718154 22 O -0.718154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2719 Y= 0.0000 Z= -1.7787 Tot= 5.5639 N-N= 4.705605000073D+02 E-N=-8.432724684476D+02 KE=-4.715048399176D+01 Exact polarizability: 112.809 0.000 122.737 7.070 0.000 70.265 Approx polarizability: 87.613 0.000 117.866 8.108 0.000 51.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.1931 -1.4077 -1.3186 -0.0047 0.2255 1.0556 Low frequencies --- 2.1806 60.8550 123.8669 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3337557 16.5304464 8.9835590 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.1931 60.8550 123.8669 Red. masses -- 7.0435 4.4894 7.1642 Frc consts -- 2.7375 0.0098 0.0648 IR Inten -- 96.8966 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 2 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 3 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 4 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 5 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 6 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 7 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 8 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 9 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 10 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 11 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 12 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 13 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 14 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 15 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 16 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 17 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 18 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 19 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 20 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 21 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 22 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 23 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 4 5 6 A A A Frequencies -- 139.2147 167.4989 218.9233 Red. masses -- 8.3667 14.3973 4.4335 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1511 0.3660 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 0.09 -0.07 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 0.11 -0.15 3 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 0.04 -0.10 4 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 0.04 0.10 5 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 0.11 0.15 6 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 0.09 0.07 7 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 -0.10 0.00 8 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 -0.07 0.03 9 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 -0.04 0.00 10 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 -0.07 -0.03 11 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 -0.10 0.00 12 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 0.09 -0.10 13 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 0.10 -0.16 14 1 0.26 0.01 -0.02 0.10 0.00 0.00 0.24 -0.18 -0.11 15 1 0.24 -0.01 -0.05 0.10 0.00 0.00 0.22 0.20 -0.16 16 1 0.26 -0.01 -0.02 0.10 0.00 0.00 -0.24 -0.18 0.11 17 1 0.24 0.01 -0.05 0.10 0.00 0.00 -0.22 0.20 0.16 18 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 0.10 0.16 19 1 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 0.09 0.10 20 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 0.15 -0.09 -0.07 21 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 0.04 -0.05 0.08 22 8 -0.29 0.01 0.19 0.14 0.00 -0.29 -0.04 -0.05 -0.08 23 1 0.04 0.01 -0.20 0.05 0.00 -0.10 -0.15 -0.09 0.07 7 8 9 A A A Frequencies -- 234.7603 257.8348 359.4502 Red. masses -- 3.8325 1.9110 3.0031 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3483 0.1318 2.8088 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 2 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 3 6 -0.13 0.00 0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 4 6 -0.13 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 5 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 6 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 7 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 8 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 9 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 10 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.06 11 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 12 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 13 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 14 1 -0.23 -0.01 0.05 0.41 -0.20 0.14 -0.33 -0.01 -0.12 15 1 -0.15 0.01 0.27 0.27 0.11 -0.28 -0.20 0.00 0.24 16 1 -0.23 0.01 0.05 -0.41 -0.20 -0.14 -0.33 0.01 -0.12 17 1 -0.15 -0.01 0.27 -0.27 0.11 0.28 -0.20 0.00 0.24 18 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 19 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 20 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 21 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 22 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 23 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 10 11 12 A A A Frequencies -- 390.6281 446.5994 500.8203 Red. masses -- 11.0336 7.0441 2.1240 Frc consts -- 0.9920 0.8278 0.3139 IR Inten -- 19.5837 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.06 -0.04 0.00 0.06 -0.13 -0.02 0.13 2 6 -0.04 -0.01 0.05 0.10 0.01 -0.05 0.08 0.03 -0.07 3 6 0.03 0.00 0.02 0.05 -0.07 0.00 -0.02 0.00 -0.02 4 6 0.03 0.00 0.02 -0.05 -0.07 0.00 0.02 0.00 0.02 5 6 -0.04 0.01 0.05 -0.10 0.01 0.05 -0.08 0.03 0.07 6 6 0.06 0.00 -0.06 0.04 0.00 -0.06 0.13 -0.02 -0.13 7 6 -0.16 -0.02 -0.10 -0.21 -0.02 0.29 0.00 0.01 -0.04 8 6 -0.13 -0.01 -0.12 -0.14 0.07 0.26 0.01 -0.02 -0.04 9 8 -0.24 0.00 -0.16 0.00 0.06 0.00 0.00 -0.02 0.00 10 6 -0.13 0.01 -0.12 0.14 0.07 -0.26 -0.01 -0.02 0.04 11 6 -0.16 0.02 -0.10 0.21 -0.02 -0.29 0.00 0.01 0.04 12 1 0.15 0.00 -0.13 -0.14 -0.04 0.18 -0.42 -0.06 0.40 13 1 -0.12 -0.03 0.10 0.02 -0.01 -0.05 0.10 0.03 -0.08 14 1 0.10 -0.01 0.08 0.04 -0.14 -0.04 -0.17 0.01 -0.16 15 1 0.06 0.01 -0.05 0.05 -0.03 0.05 -0.08 -0.04 0.11 16 1 0.10 0.01 0.08 -0.04 -0.14 0.04 0.17 0.01 0.16 17 1 0.06 -0.01 -0.05 -0.05 -0.03 -0.05 0.08 -0.04 -0.11 18 1 -0.12 0.03 0.10 -0.02 -0.01 0.05 -0.10 0.03 0.08 19 1 0.15 0.00 -0.13 0.14 -0.04 -0.18 0.42 -0.06 -0.40 20 1 -0.20 0.02 -0.12 -0.10 -0.17 0.34 0.02 0.07 -0.09 21 8 0.31 0.28 0.25 -0.02 -0.01 -0.15 0.02 0.01 0.03 22 8 0.31 -0.28 0.25 0.02 -0.01 0.15 -0.02 0.01 -0.03 23 1 -0.20 -0.02 -0.12 0.10 -0.17 -0.34 -0.02 0.07 0.09 13 14 15 A A A Frequencies -- 554.9206 581.9276 601.5120 Red. masses -- 6.2301 5.5740 5.5634 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4598 0.4703 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.12 0.18 0.16 -0.14 0.02 -0.16 2 6 -0.01 0.00 -0.03 0.10 0.07 0.12 -0.03 0.31 0.04 3 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 0.05 0.03 0.18 4 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 5 6 0.01 0.00 0.03 -0.10 0.07 -0.12 -0.03 -0.31 0.04 6 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 -0.14 -0.02 -0.16 7 6 0.19 -0.14 0.01 0.06 -0.01 -0.02 0.04 -0.01 -0.04 8 6 0.23 0.13 0.06 0.07 0.01 -0.03 0.09 0.00 -0.09 9 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 0.07 10 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 0.09 0.00 -0.09 11 6 -0.19 -0.14 -0.01 -0.06 -0.01 0.02 0.04 0.01 -0.04 12 1 -0.15 0.00 0.08 0.19 0.03 0.21 0.03 -0.19 -0.13 13 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 -0.03 0.30 0.06 14 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 0.22 -0.13 0.24 15 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 0.12 -0.02 -0.08 16 1 0.05 0.05 0.07 0.01 -0.14 -0.19 0.22 0.13 0.24 17 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 0.12 0.02 -0.08 18 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.03 -0.30 0.06 19 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 0.03 0.19 -0.13 20 1 0.35 -0.34 0.10 0.04 -0.03 0.00 0.03 0.00 -0.04 21 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 -0.02 -0.01 0.02 22 8 0.18 -0.10 0.10 0.02 -0.02 0.00 -0.02 0.01 0.02 23 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 0.03 0.00 -0.04 16 17 18 A A A Frequencies -- 674.2425 698.0951 734.5365 Red. masses -- 6.7830 12.1762 6.0656 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2673 0.8738 4.8198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 2 6 0.02 0.13 -0.02 0.01 -0.02 0.00 -0.04 0.00 0.02 3 6 0.06 0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.01 4 6 0.06 -0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 5 6 0.02 -0.13 -0.02 0.01 0.02 0.00 0.04 0.00 -0.02 6 6 -0.05 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 7 6 0.05 0.03 -0.09 -0.11 0.03 -0.05 0.23 0.20 -0.07 8 6 -0.27 0.03 0.33 0.05 0.39 -0.04 -0.09 -0.06 0.30 9 8 0.13 0.00 -0.16 0.31 0.00 0.27 0.00 -0.03 0.00 10 6 -0.27 -0.03 0.33 0.05 -0.39 -0.04 0.09 -0.06 -0.30 11 6 0.05 -0.03 -0.09 -0.11 -0.03 -0.05 -0.23 0.20 0.07 12 1 0.07 -0.06 -0.07 0.02 0.01 -0.01 -0.03 0.00 0.03 13 1 0.23 0.17 -0.13 0.01 -0.02 0.01 0.12 0.04 -0.10 14 1 -0.05 0.02 -0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 15 1 -0.02 -0.09 0.14 0.00 0.00 0.00 0.01 0.01 0.01 16 1 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 17 1 -0.02 0.09 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 18 1 0.23 -0.17 -0.13 0.01 0.02 0.01 -0.12 0.04 0.10 19 1 0.07 0.06 -0.07 0.02 -0.01 -0.01 0.03 0.00 -0.03 20 1 0.29 -0.08 -0.12 0.01 -0.25 0.13 0.42 0.22 -0.16 21 8 0.05 0.05 -0.08 -0.13 0.37 -0.07 0.09 -0.11 -0.02 22 8 0.05 -0.05 -0.08 -0.13 -0.37 -0.07 -0.09 -0.11 0.02 23 1 0.29 0.08 -0.12 0.01 0.25 0.13 -0.42 0.22 0.16 19 20 21 A A A Frequencies -- 771.5547 802.3415 819.7737 Red. masses -- 5.8259 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5754 72.0889 0.3781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 2 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 3 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 4 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 5 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 6 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 7 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 8 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 9 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 10 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 11 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 12 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.03 -0.04 13 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 14 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 15 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 16 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 17 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 18 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 19 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.03 -0.04 20 1 -0.24 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 21 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.24 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 22 23 24 A A A Frequencies -- 877.5844 891.9308 971.0806 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2851 13.6385 1.0185 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.02 -0.05 0.01 0.04 0.00 0.03 0.09 2 6 0.03 -0.08 -0.01 -0.01 -0.02 0.01 -0.01 -0.05 0.01 3 6 0.03 0.02 -0.06 0.02 -0.01 0.00 0.02 0.02 -0.07 4 6 -0.03 0.02 0.06 0.02 0.01 0.00 -0.02 0.02 0.07 5 6 -0.03 -0.08 0.01 -0.01 0.02 0.01 0.01 -0.05 -0.01 6 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.00 0.03 -0.09 7 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.06 0.01 -0.02 8 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 10 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 11 6 0.00 0.04 -0.02 0.00 0.02 -0.01 -0.06 0.01 0.02 12 1 -0.05 0.01 0.15 0.29 0.06 -0.28 0.25 0.03 -0.13 13 1 -0.51 -0.18 0.28 -0.24 -0.06 0.09 0.18 -0.01 -0.15 14 1 -0.14 0.03 -0.19 -0.06 0.09 -0.02 -0.11 0.00 -0.18 15 1 -0.03 0.03 0.11 -0.04 -0.08 0.07 -0.02 0.02 0.05 16 1 0.14 0.03 0.19 -0.06 -0.09 -0.02 0.11 0.00 0.18 17 1 0.03 0.03 -0.11 -0.04 0.08 0.07 0.02 0.02 -0.05 18 1 0.51 -0.18 -0.28 -0.24 0.06 0.09 -0.18 -0.01 0.15 19 1 0.05 0.01 -0.15 0.29 -0.06 -0.28 -0.25 0.03 0.13 20 1 0.02 0.07 -0.02 0.38 0.09 -0.28 -0.41 -0.16 0.32 21 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 1 -0.02 0.07 0.02 0.38 -0.09 -0.28 0.41 -0.16 -0.32 25 26 27 A A A Frequencies -- 976.7601 984.8494 996.8593 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0541 2.7323 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 2 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 3 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 4 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 5 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 6 6 0.02 0.00 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 7 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 8 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 9 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 11 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 12 1 -0.20 0.00 0.14 -0.41 -0.04 0.39 0.02 -0.11 -0.11 13 1 0.37 0.05 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.28 14 1 -0.03 0.15 0.06 0.03 -0.01 0.04 -0.08 -0.14 -0.13 15 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 16 1 -0.03 -0.15 0.06 -0.03 -0.01 -0.04 0.08 -0.14 0.13 17 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 18 1 0.37 -0.05 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 19 1 -0.20 0.00 0.13 0.41 -0.04 -0.39 -0.02 -0.11 0.11 20 1 0.26 0.17 -0.23 -0.24 -0.13 0.22 -0.29 -0.11 0.22 21 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 1 0.26 -0.17 -0.23 0.24 -0.13 -0.22 0.29 -0.11 -0.22 28 29 30 A A A Frequencies -- 1059.1428 1063.8561 1068.9950 Red. masses -- 1.6383 2.0732 2.1180 Frc consts -- 1.0828 1.3825 1.4260 IR Inten -- 0.0560 1.9137 19.0307 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 2 6 0.06 0.03 -0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 3 6 -0.13 0.00 -0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 4 6 0.13 0.00 0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 5 6 -0.06 0.03 0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 6 6 -0.02 0.00 -0.05 0.01 0.02 0.02 0.00 0.00 0.02 7 6 0.00 0.00 -0.04 0.01 0.01 0.03 -0.08 -0.03 -0.08 8 6 0.00 0.00 0.02 0.00 0.01 -0.01 0.03 -0.03 0.05 9 8 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 10 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 11 6 0.00 0.00 0.04 0.01 -0.01 0.03 0.08 -0.03 0.08 12 1 0.13 -0.15 0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 13 1 -0.17 -0.03 0.17 0.30 0.08 0.41 0.06 0.00 -0.06 14 1 0.21 -0.04 0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 15 1 -0.01 -0.11 -0.45 -0.01 0.18 -0.08 0.01 0.07 0.14 16 1 -0.21 -0.04 -0.24 -0.04 -0.18 -0.08 0.03 0.03 0.02 17 1 0.01 -0.11 0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.14 18 1 0.17 -0.03 -0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 19 1 -0.13 -0.15 -0.07 0.06 0.16 0.09 0.08 0.08 0.02 20 1 -0.22 0.03 0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 21 8 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 22 8 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 23 1 0.22 0.03 -0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 31 32 33 A A A Frequencies -- 1095.9803 1099.5858 1101.8409 Red. masses -- 1.1732 5.1426 1.6995 Frc consts -- 0.8303 3.6635 1.2156 IR Inten -- 3.2123 2.8594 9.3833 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 0.01 2 6 0.01 0.01 -0.02 -0.01 -0.02 0.02 -0.06 0.08 0.08 3 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.02 -0.01 -0.10 4 6 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.02 -0.01 0.10 5 6 0.01 -0.01 -0.02 -0.01 0.02 0.02 0.06 0.08 -0.08 6 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 -0.01 7 6 0.05 0.03 0.03 -0.23 -0.01 -0.20 -0.04 -0.02 0.01 8 6 -0.03 0.00 0.00 0.01 -0.07 0.04 0.00 -0.01 0.00 9 8 0.02 0.00 0.01 0.23 0.00 0.17 0.00 0.03 0.00 10 6 -0.03 0.00 0.00 0.01 0.07 0.04 0.00 -0.01 0.00 11 6 0.05 -0.03 0.03 -0.23 0.01 -0.20 0.04 -0.02 -0.01 12 1 0.01 0.00 -0.01 -0.01 -0.03 0.02 0.15 -0.36 0.20 13 1 -0.13 -0.01 -0.04 0.15 0.00 0.09 0.15 0.11 0.02 14 1 -0.01 -0.11 -0.04 0.00 0.10 0.04 -0.12 -0.17 -0.27 15 1 0.02 0.03 0.03 -0.01 0.00 -0.01 -0.07 -0.26 -0.12 16 1 -0.01 0.11 -0.04 0.00 -0.10 0.04 0.12 -0.17 0.27 17 1 0.02 -0.03 0.03 -0.01 0.00 -0.01 0.07 -0.26 0.12 18 1 -0.13 0.01 -0.04 0.15 0.00 0.09 -0.15 0.11 -0.02 19 1 0.01 0.00 -0.01 -0.01 0.03 0.02 -0.15 -0.36 -0.20 20 1 -0.32 0.56 -0.22 -0.36 0.22 -0.33 0.11 0.09 -0.14 21 8 -0.01 0.03 -0.01 0.06 -0.13 0.04 0.00 -0.01 0.00 22 8 -0.01 -0.03 -0.01 0.06 0.13 0.04 0.00 -0.01 0.00 23 1 -0.32 -0.56 -0.22 -0.36 -0.22 -0.33 -0.11 0.09 0.14 34 35 36 A A A Frequencies -- 1160.6181 1167.5002 1182.3578 Red. masses -- 1.1603 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3473 3.2309 0.6744 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 2 6 0.03 0.03 -0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 3 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 0.01 0.02 0.05 4 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 5 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 6 6 0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 7 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 8 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 10 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 12 1 0.03 0.01 0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 13 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 0.20 -0.05 0.38 14 1 0.09 0.38 0.29 0.01 0.51 0.17 0.05 0.10 0.12 15 1 -0.09 -0.35 -0.30 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 16 1 0.09 -0.38 0.29 -0.01 0.51 -0.17 0.05 -0.10 0.12 17 1 -0.09 0.35 -0.30 0.07 -0.41 0.08 -0.02 0.08 0.01 18 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 0.20 0.05 0.38 19 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 20 1 -0.09 0.03 0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 37 38 39 A A A Frequencies -- 1198.6997 1203.0922 1208.2665 Red. masses -- 1.4779 1.5013 2.0267 Frc consts -- 1.2511 1.2803 1.7433 IR Inten -- 92.0952 0.8586 162.6521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.07 0.05 0.04 0.00 0.01 0.01 2 6 0.01 -0.01 0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 3 6 0.01 -0.01 -0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 4 6 -0.01 -0.01 0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 5 6 -0.01 -0.01 -0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 6 6 0.00 0.02 -0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 7 6 -0.01 -0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 0.02 8 6 0.05 0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 9 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 10 6 -0.05 0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 0.07 11 6 0.01 -0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 12 1 -0.11 0.27 -0.09 -0.21 0.55 -0.10 -0.10 0.26 -0.09 13 1 0.31 -0.01 0.47 -0.11 0.10 -0.22 0.25 -0.01 0.42 14 1 -0.01 -0.04 -0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 15 1 -0.03 -0.18 -0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 16 1 0.01 -0.04 0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 17 1 0.03 -0.18 0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 18 1 -0.31 -0.01 -0.47 -0.11 -0.10 -0.22 -0.25 -0.01 -0.42 19 1 0.11 0.27 0.09 -0.21 -0.55 -0.10 0.10 0.26 0.09 20 1 -0.11 0.12 -0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 21 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 22 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 1 0.11 0.12 0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 40 41 42 A A A Frequencies -- 1242.7586 1303.9940 1335.8898 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2018 0.0541 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 2 6 0.01 -0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 3 6 0.00 0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 4 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 5 6 0.01 0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 6 6 -0.02 -0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 7 6 0.01 -0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 8 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 11 6 0.01 0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 12 1 -0.03 0.04 -0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 13 1 -0.12 -0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 14 1 0.07 0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 15 1 0.06 0.40 0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 16 1 0.07 -0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 17 1 0.06 -0.40 0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 18 1 -0.12 0.01 -0.23 0.03 0.00 0.00 0.20 0.02 0.31 19 1 -0.03 -0.04 -0.04 0.03 0.07 0.02 0.18 0.39 0.14 20 1 -0.05 0.00 0.02 -0.21 0.57 -0.21 0.02 -0.03 0.00 21 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 23 1 -0.05 0.00 0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 43 44 45 A A A Frequencies -- 1391.5396 1401.5411 1409.4237 Red. masses -- 8.1498 1.1166 3.5019 Frc consts -- 9.2979 1.2923 4.0986 IR Inten -- 220.4129 5.3843 1.5326 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 2 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 3 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 4 6 0.00 -0.02 -0.01 0.01 0.06 0.03 0.03 -0.29 0.12 5 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 6 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 7 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.02 0.03 -0.06 0.02 0.04 -0.11 -0.01 13 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 14 1 0.10 -0.08 0.05 0.35 -0.25 0.19 -0.07 -0.19 -0.19 15 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 -0.05 -0.27 -0.27 16 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 -0.07 0.19 -0.19 17 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 -0.05 0.27 -0.27 18 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 19 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 0.04 0.11 -0.01 20 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 -0.01 -0.01 0.02 21 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 -0.01 0.01 0.02 46 47 48 A A A Frequencies -- 1415.1975 1442.3964 1470.7320 Red. masses -- 1.1212 2.2877 6.0532 Frc consts -- 1.3230 2.8042 7.7144 IR Inten -- 3.2347 2.8755 95.6578 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.03 -0.05 0.02 0.07 -0.15 0.06 2 6 0.00 0.01 0.00 0.02 0.08 0.08 -0.02 0.06 -0.18 3 6 -0.01 0.04 -0.05 -0.05 -0.10 -0.17 0.00 -0.01 0.06 4 6 -0.01 -0.04 -0.05 0.05 -0.10 0.17 0.00 0.01 0.06 5 6 0.00 -0.01 0.00 -0.02 0.08 -0.08 -0.02 -0.06 -0.18 6 6 0.01 -0.01 0.01 -0.03 -0.05 -0.02 0.07 0.15 0.06 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 8 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 9 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.03 12 1 0.01 0.00 0.01 -0.11 0.23 -0.07 -0.01 -0.06 0.06 13 1 0.00 0.01 -0.01 -0.05 0.07 -0.02 -0.13 0.01 0.11 14 1 0.35 -0.25 0.19 0.15 0.28 0.23 0.04 0.19 0.17 15 1 -0.23 -0.24 0.40 -0.02 0.33 0.32 0.02 0.11 0.08 16 1 0.35 0.25 0.19 -0.15 0.28 -0.23 0.04 -0.19 0.17 17 1 -0.23 0.24 0.40 0.02 0.33 -0.32 0.02 -0.11 0.08 18 1 0.00 -0.01 -0.01 0.05 0.07 0.02 -0.13 -0.01 0.11 19 1 0.01 0.00 0.01 0.11 0.23 0.07 -0.01 0.06 0.06 20 1 0.02 -0.01 0.01 0.02 0.00 -0.01 0.37 0.07 0.07 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 23 1 0.02 0.01 0.01 -0.02 0.00 0.01 0.37 -0.07 0.07 49 50 51 A A A Frequencies -- 1544.1334 1665.6960 1691.7641 Red. masses -- 4.5785 9.5868 8.3909 Frc consts -- 6.4320 15.6716 14.1494 IR Inten -- 1.9071 14.3371 17.1335 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 0.08 -0.14 0.44 -0.12 0.25 -0.19 0.23 2 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 -0.26 0.13 -0.31 3 6 0.03 0.03 0.08 0.00 0.02 -0.03 0.03 0.01 0.08 4 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 -0.03 0.01 -0.08 5 6 -0.17 -0.01 -0.22 0.11 0.12 0.16 0.26 0.13 0.31 6 6 0.09 -0.23 0.08 -0.14 -0.44 -0.12 -0.25 -0.19 -0.23 7 6 0.01 -0.07 0.00 0.01 0.33 -0.03 -0.01 0.00 0.01 8 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 11 6 0.01 0.07 0.00 0.01 -0.33 -0.03 0.01 0.00 -0.01 12 1 0.26 -0.15 0.23 0.08 0.02 0.00 -0.02 0.31 0.03 13 1 0.25 0.05 0.29 0.10 -0.10 0.08 0.04 0.15 0.13 14 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 0.03 0.01 0.04 15 1 0.03 0.12 0.13 0.01 -0.08 -0.11 -0.01 0.05 0.15 16 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 -0.03 0.01 -0.04 17 1 0.03 -0.12 0.13 0.01 0.08 -0.11 0.01 0.05 -0.15 18 1 0.25 -0.05 0.29 0.10 0.10 0.08 -0.04 0.15 -0.13 19 1 0.26 0.15 0.23 0.08 -0.02 0.00 0.02 0.31 -0.03 20 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 23 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6477 2176.0252 2980.7304 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9078 5.6898 IR Inten -- 632.3485 202.3299 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 8 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 9 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 10 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 11 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 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 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 14 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 0.18 -0.38 15 1 0.01 0.00 0.01 0.01 0.01 0.00 0.40 -0.16 0.14 16 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 0.18 0.38 17 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.40 -0.16 -0.14 18 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 21 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.11 0.14 0.31 0.10 0.00 0.00 0.00 23 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4053 3071.9411 3073.1780 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0989 11.7113 4.7067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 4 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.34 -0.19 0.39 -0.30 -0.13 0.30 -0.31 -0.14 0.31 15 1 -0.38 0.16 -0.14 0.50 -0.18 0.14 0.49 -0.18 0.13 16 1 -0.34 0.19 0.39 -0.30 0.13 0.30 0.31 -0.14 -0.31 17 1 -0.38 -0.16 -0.14 0.50 0.18 0.14 -0.49 -0.18 -0.13 18 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2083 3166.3757 3186.6602 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6935 4.6756 32.5312 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.03 -0.03 -0.04 2 6 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.03 -0.03 0.04 7 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 -0.06 -0.07 -0.08 -0.08 -0.10 0.39 0.35 0.46 13 1 -0.10 0.69 0.07 -0.10 0.68 0.07 -0.02 0.11 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.69 -0.07 -0.10 -0.68 0.07 0.02 0.11 -0.01 19 1 0.06 -0.06 0.07 -0.08 0.08 -0.10 -0.39 0.35 -0.46 20 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 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 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8604 3224.5033 3230.5993 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2446 46.3274 82.8253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 0.02 0.04 0.04 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.02 -0.04 0.04 0.02 -0.04 0.04 12 1 0.38 0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 -0.01 13 1 -0.02 0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.14 0.01 0.00 0.01 0.00 0.00 0.02 0.00 19 1 0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 0.01 -0.01 20 1 -0.01 -0.02 -0.02 0.24 0.41 0.52 -0.23 -0.41 -0.52 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 1 -0.01 0.02 -0.02 -0.24 0.41 -0.52 -0.23 0.41 -0.52 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.199522048.831752672.03534 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00000 Z -0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88086 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.6 (Joules/Mol) 116.27787 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.22 200.30 240.99 314.98 (Kelvin) 337.77 370.97 517.17 562.03 642.56 720.57 798.41 837.26 865.44 970.08 1004.40 1056.83 1110.09 1154.39 1179.47 1262.65 1283.29 1397.17 1405.34 1416.98 1434.26 1523.87 1530.65 1538.04 1576.87 1582.06 1585.30 1669.87 1679.77 1701.15 1724.66 1730.98 1738.42 1788.05 1876.15 1922.05 2002.11 2016.50 2027.84 2036.15 2075.28 2116.05 2221.66 2396.56 2434.07 3019.48 3130.81 4288.60 4321.22 4419.83 4421.61 4554.02 4555.70 4584.89 4599.56 4639.34 4648.11 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165087D-68 -68.782286 -158.377067 Total V=0 0.281765D+17 16.449886 37.877263 Vib (Bot) 0.173526D-82 -82.760636 -190.563407 Vib (Bot) 1 0.339302D+01 0.530586 1.221720 Vib (Bot) 2 0.164832D+01 0.217040 0.499754 Vib (Bot) 3 0.146090D+01 0.164620 0.379052 Vib (Bot) 4 0.120412D+01 0.080671 0.185752 Vib (Bot) 5 0.903937D+00 -0.043862 -0.100996 Vib (Bot) 6 0.837214D+00 -0.077163 -0.177675 Vib (Bot) 7 0.754118D+00 -0.122561 -0.282207 Vib (Bot) 8 0.510106D+00 -0.292340 -0.673137 Vib (Bot) 9 0.459389D+00 -0.337819 -0.777857 Vib (Bot) 10 0.385042D+00 -0.414492 -0.954402 Vib (Bot) 11 0.327929D+00 -0.484220 -1.114959 Vib (Bot) 12 0.281464D+00 -0.550577 -1.267749 Vib (Bot) 13 0.261352D+00 -0.582774 -1.341888 Vib (Bot) 14 0.247855D+00 -0.605803 -1.394913 Vib (V=0) 0.296167D+03 2.471537 5.690923 Vib (V=0) 1 0.392966D+01 0.594355 1.368553 Vib (V=0) 2 0.222248D+01 0.346838 0.798625 Vib (V=0) 3 0.204409D+01 0.310501 0.714955 Vib (V=0) 4 0.180381D+01 0.256190 0.589900 Vib (V=0) 5 0.153301D+01 0.185544 0.427231 Vib (V=0) 6 0.147516D+01 0.168838 0.388763 Vib (V=0) 7 0.140482D+01 0.147620 0.339907 Vib (V=0) 8 0.121429D+01 0.084322 0.194158 Vib (V=0) 9 0.117900D+01 0.071513 0.164665 Vib (V=0) 10 0.113108D+01 0.053492 0.123170 Vib (V=0) 11 0.109794D+01 0.040580 0.093440 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106419D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008034 13.834010 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000024 0.000000040 -0.000000017 2 6 -0.000000008 0.000000001 0.000000042 3 6 0.000000004 -0.000000015 0.000000024 4 6 0.000000004 0.000000024 0.000000003 5 6 0.000000026 -0.000000011 0.000000029 6 6 0.000000010 -0.000000037 -0.000000028 7 6 -0.000000037 -0.000000079 -0.000000013 8 6 0.000000024 0.000000018 -0.000000006 9 8 0.000000026 0.000000043 -0.000000037 10 6 -0.000000041 -0.000000039 -0.000000015 11 6 -0.000000064 0.000000073 0.000000031 12 1 0.000000006 0.000000002 0.000000002 13 1 -0.000000006 -0.000000003 0.000000009 14 1 -0.000000003 0.000000004 0.000000000 15 1 0.000000000 -0.000000007 0.000000001 16 1 0.000000000 -0.000000005 -0.000000008 17 1 0.000000044 -0.000000006 0.000000040 18 1 0.000000006 0.000000003 0.000000006 19 1 0.000000008 0.000000000 -0.000000004 20 1 -0.000000002 -0.000000012 -0.000000005 21 8 -0.000000004 0.000000022 -0.000000016 22 8 -0.000000014 -0.000000023 -0.000000048 23 1 -0.000000003 0.000000006 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000079 RMS 0.000000025 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000069 RMS 0.000000014 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06619 0.00139 0.00344 0.00695 0.00729 Eigenvalues --- 0.01004 0.01154 0.01196 0.01651 0.01682 Eigenvalues --- 0.01896 0.02137 0.02284 0.02468 0.02585 Eigenvalues --- 0.02814 0.03207 0.03397 0.03496 0.03619 Eigenvalues --- 0.03742 0.03777 0.04214 0.04603 0.04938 Eigenvalues --- 0.04993 0.05798 0.06146 0.06514 0.07865 Eigenvalues --- 0.08400 0.08641 0.09800 0.11045 0.11050 Eigenvalues --- 0.11905 0.12478 0.15195 0.16106 0.22244 Eigenvalues --- 0.27572 0.29703 0.30460 0.31469 0.31726 Eigenvalues --- 0.33663 0.34405 0.35180 0.35459 0.36307 Eigenvalues --- 0.36814 0.37107 0.37462 0.37907 0.38987 Eigenvalues --- 0.39711 0.40732 0.49860 0.53005 0.59615 Eigenvalues --- 0.67296 1.17333 1.18317 Eigenvectors required to have negative eigenvalues: R5 R14 R18 D78 R1 1 -0.57075 -0.53583 0.14704 0.14094 0.12992 R2 R13 D76 D1 D38 1 -0.12887 0.12859 -0.12452 0.11936 0.11886 Angle between quadratic step and forces= 71.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000216 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 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R2 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R5 4.10145 0.00000 0.00000 0.00000 0.00000 4.10145 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R8 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R9 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R10 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R11 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R12 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R14 4.10145 0.00000 0.00000 0.00000 0.00000 4.10145 R15 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R16 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R17 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R18 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R19 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R20 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R21 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R22 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R23 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R24 4.56603 0.00000 0.00000 0.00000 0.00000 4.56603 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R26 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 A1 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A2 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A3 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A4 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A5 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A8 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A9 1.70263 0.00000 0.00000 0.00000 0.00000 1.70263 A10 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A11 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A12 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A13 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A14 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A15 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A16 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A17 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A18 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A19 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A20 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A21 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A22 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A23 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A24 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A25 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A26 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A27 1.70263 0.00000 0.00000 0.00000 0.00000 1.70263 A28 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A29 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A30 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A31 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A32 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A33 1.56423 0.00000 0.00000 0.00000 0.00000 1.56423 A34 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A35 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A36 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A37 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A38 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A39 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A40 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A41 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A42 1.53873 0.00000 0.00000 0.00000 0.00000 1.53872 A43 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A44 1.61178 0.00000 0.00000 0.00000 0.00000 1.61178 A45 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A46 1.55799 0.00000 0.00000 0.00000 0.00000 1.55799 A47 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A48 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A49 1.56423 0.00000 0.00000 0.00000 0.00000 1.56423 A50 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A51 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A52 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A53 1.86438 0.00000 0.00000 0.00000 0.00000 1.86438 D1 0.59968 0.00000 0.00000 0.00000 0.00000 0.59968 D2 -1.19642 0.00000 0.00000 0.00000 0.00000 -1.19642 D3 -2.94904 0.00000 0.00000 0.00000 0.00000 -2.94904 D4 -2.71104 0.00000 0.00000 0.00000 0.00000 -2.71104 D5 1.77604 0.00000 0.00000 0.00000 0.00000 1.77605 D6 0.02342 0.00000 0.00000 0.00000 0.00000 0.02342 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.97312 0.00000 0.00000 0.00000 0.00000 2.97312 D9 -2.97312 0.00000 0.00000 0.00000 0.00000 -2.97312 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.57385 0.00000 0.00000 0.00000 0.00000 -0.57385 D12 1.53275 0.00000 0.00000 0.00000 0.00000 1.53274 D13 -2.73729 0.00000 0.00000 0.00000 0.00000 -2.73730 D14 1.15180 0.00000 0.00000 0.00000 0.00000 1.15180 D15 -3.02479 0.00000 0.00000 0.00000 0.00000 -3.02479 D16 -1.01165 0.00000 0.00000 0.00000 0.00000 -1.01165 D17 2.95669 0.00000 0.00000 0.00000 0.00000 2.95669 D18 -1.21990 0.00000 0.00000 0.00000 0.00000 -1.21990 D19 0.79324 0.00000 0.00000 0.00000 0.00000 0.79324 D20 2.97911 0.00000 0.00000 0.00000 0.00000 2.97911 D21 1.03616 0.00000 0.00000 0.00000 0.00000 1.03615 D22 -1.19547 0.00000 0.00000 0.00000 0.00000 -1.19547 D23 0.87134 0.00000 0.00000 0.00000 0.00000 0.87134 D24 -1.07161 0.00000 0.00000 0.00000 0.00000 -1.07162 D25 2.97995 0.00000 0.00000 0.00000 0.00000 2.97995 D26 -1.18803 0.00000 0.00000 0.00000 0.00000 -1.18804 D27 -3.13098 0.00000 0.00000 0.00000 0.00000 -3.13099 D28 0.92058 0.00000 0.00000 0.00000 0.00000 0.92058 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 D31 -2.16554 0.00000 0.00000 0.00000 0.00000 -2.16554 D32 -2.08838 0.00000 0.00000 0.00000 0.00000 -2.08838 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.02927 0.00000 0.00000 0.00000 0.00000 2.02927 D35 2.16554 0.00000 0.00000 0.00000 0.00000 2.16554 D36 -2.02927 0.00000 0.00000 0.00000 0.00000 -2.02927 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.57385 0.00000 0.00000 0.00000 0.00000 0.57385 D39 -1.15180 0.00000 0.00000 0.00000 0.00000 -1.15180 D40 -2.95669 0.00000 0.00000 0.00000 0.00000 -2.95669 D41 -1.53274 0.00000 0.00000 0.00000 0.00000 -1.53274 D42 3.02479 0.00000 0.00000 0.00000 0.00000 3.02479 D43 1.21991 0.00000 0.00000 0.00000 0.00000 1.21990 D44 2.73730 0.00000 0.00000 0.00000 0.00000 2.73730 D45 1.01165 0.00000 0.00000 0.00000 0.00000 1.01165 D46 -0.79324 0.00000 0.00000 0.00000 0.00000 -0.79324 D47 1.45754 0.00000 0.00000 0.00000 0.00000 1.45755 D48 -0.74073 0.00000 0.00000 0.00000 0.00000 -0.74073 D49 -2.76517 0.00000 0.00000 0.00000 0.00000 -2.76516 D50 -0.59968 0.00000 0.00000 0.00000 0.00000 -0.59968 D51 2.71104 0.00000 0.00000 0.00000 0.00000 2.71104 D52 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D53 -1.77605 0.00000 0.00000 0.00000 0.00000 -1.77605 D54 2.94904 0.00000 0.00000 0.00000 0.00000 2.94904 D55 -0.02342 0.00000 0.00000 0.00000 0.00000 -0.02342 D56 1.07162 0.00000 0.00000 0.00000 0.00000 1.07162 D57 -0.87133 0.00000 0.00000 0.00000 0.00000 -0.87134 D58 -2.97994 0.00000 0.00000 0.00000 0.00000 -2.97995 D59 -1.03615 0.00000 0.00000 0.00000 0.00000 -1.03615 D60 -2.97910 0.00000 0.00000 0.00000 0.00000 -2.97911 D61 1.19547 0.00000 0.00000 0.00000 0.00000 1.19547 D62 3.13099 0.00000 0.00000 0.00000 0.00000 3.13099 D63 1.18804 0.00000 0.00000 0.00000 0.00000 1.18804 D64 -0.92057 0.00000 0.00000 0.00000 0.00000 -0.92058 D65 -1.93924 0.00000 0.00000 0.00000 0.00000 -1.93924 D66 1.20527 0.00000 0.00000 0.00000 0.00000 1.20527 D67 0.00992 0.00000 0.00000 0.00000 0.00000 0.00992 D68 -3.12875 0.00000 0.00000 0.00000 0.00000 -3.12875 D69 2.68159 0.00000 0.00000 0.00000 0.00000 2.68159 D70 -0.45709 0.00000 0.00000 0.00000 0.00000 -0.45709 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 1.85305 0.00000 0.00000 0.00000 0.00000 1.85306 D73 -1.79216 0.00000 0.00000 0.00000 0.00000 -1.79216 D74 -1.85306 0.00000 0.00000 0.00000 0.00000 -1.85306 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 D77 1.79215 0.00000 0.00000 0.00000 0.00000 1.79216 D78 -2.63797 0.00000 0.00000 0.00000 0.00000 -2.63797 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -0.01613 0.00000 0.00000 0.00000 0.00000 -0.01613 D81 3.12316 0.00000 0.00000 0.00000 0.00000 3.12316 D82 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D83 1.61922 0.00000 0.00000 0.00000 0.00000 1.61922 D84 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D85 1.93924 0.00000 0.00000 0.00000 0.00000 1.93924 D86 -0.00992 0.00000 0.00000 0.00000 0.00000 -0.00992 D87 -2.68158 0.00000 0.00000 0.00000 0.00000 -2.68159 D88 0.38824 0.00000 0.00000 0.00000 0.00000 0.38824 D89 -1.56093 0.00000 0.00000 0.00000 0.00000 -1.56092 D90 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 D91 -1.20527 0.00000 0.00000 0.00000 0.00000 -1.20527 D92 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D93 0.45709 0.00000 0.00000 0.00000 0.00000 0.45709 D94 -1.83231 0.00000 0.00000 0.00000 0.00000 -1.83231 D95 0.07006 0.00000 0.00000 0.00000 0.00000 0.07006 D96 2.42381 0.00000 0.00000 0.00000 0.00000 2.42381 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-6.069180D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4898 -DE/DX = 0.0 ! ! R5 R(2,7) 2.1704 -DE/DX = 0.0 ! ! R6 R(2,13) 1.1022 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5221 -DE/DX = 0.0 ! ! R8 R(3,14) 1.1262 -DE/DX = 0.0 ! ! R9 R(3,15) 1.124 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4898 -DE/DX = 0.0 ! ! R11 R(4,16) 1.1262 -DE/DX = 0.0 ! ! R12 R(4,17) 1.124 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3944 -DE/DX = 0.0 ! ! R14 R(5,11) 2.1704 -DE/DX = 0.0 ! ! R15 R(5,18) 1.1022 -DE/DX = 0.0 ! ! R16 R(6,19) 1.0995 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4882 -DE/DX = 0.0 ! ! R18 R(7,11) 1.4101 -DE/DX = 0.0 ! ! R19 R(7,20) 1.0926 -DE/DX = 0.0 ! ! R20 R(8,9) 1.4096 -DE/DX = 0.0 ! ! R21 R(8,21) 1.2205 -DE/DX = 0.0 ! ! R22 R(9,10) 1.4096 -DE/DX = 0.0 ! ! R23 R(10,11) 1.4882 -DE/DX = 0.0 ! ! R24 R(10,17) 2.4162 -DE/DX = 0.0 ! ! R25 R(10,22) 1.2205 -DE/DX = 0.0 ! ! R26 R(11,23) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1163 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.7678 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.3949 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6948 -DE/DX = 0.0 ! ! A5 A(1,2,7) 92.7345 -DE/DX = 0.0 ! ! A6 A(1,2,13) 120.4823 -DE/DX = 0.0 ! ! A7 A(3,2,7) 99.7999 -DE/DX = 0.0 ! ! A8 A(3,2,13) 115.8572 -DE/DX = 0.0 ! ! A9 A(7,2,13) 97.5538 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.5175 -DE/DX = 0.0 ! ! A11 A(2,3,14) 107.3148 -DE/DX = 0.0 ! ! A12 A(2,3,15) 110.246 -DE/DX = 0.0 ! ! A13 A(4,3,14) 109.1564 -DE/DX = 0.0 ! ! A14 A(4,3,15) 110.0255 -DE/DX = 0.0 ! ! A15 A(14,3,15) 106.2854 -DE/DX = 0.0 ! ! A16 A(3,4,5) 113.5175 -DE/DX = 0.0 ! ! A17 A(3,4,16) 109.1564 -DE/DX = 0.0 ! ! A18 A(3,4,17) 110.0255 -DE/DX = 0.0 ! ! A19 A(5,4,16) 107.3148 -DE/DX = 0.0 ! ! A20 A(5,4,17) 110.246 -DE/DX = 0.0 ! ! A21 A(16,4,17) 106.2855 -DE/DX = 0.0 ! ! A22 A(4,5,6) 119.6948 -DE/DX = 0.0 ! ! A23 A(4,5,11) 99.7998 -DE/DX = 0.0 ! ! A24 A(4,5,18) 115.8572 -DE/DX = 0.0 ! ! A25 A(6,5,11) 92.7346 -DE/DX = 0.0 ! ! A26 A(6,5,18) 120.4823 -DE/DX = 0.0 ! ! A27 A(11,5,18) 97.5538 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.1163 -DE/DX = 0.0 ! ! A29 A(1,6,19) 120.3949 -DE/DX = 0.0 ! ! A30 A(5,6,19) 120.7678 -DE/DX = 0.0 ! ! A31 A(2,7,8) 99.5891 -DE/DX = 0.0 ! ! A32 A(2,7,11) 107.4389 -DE/DX = 0.0 ! ! A33 A(2,7,20) 89.6236 -DE/DX = 0.0 ! ! A34 A(8,7,11) 106.9862 -DE/DX = 0.0 ! ! A35 A(8,7,20) 120.4102 -DE/DX = 0.0 ! ! A36 A(11,7,20) 125.9808 -DE/DX = 0.0 ! ! A37 A(7,8,9) 109.0508 -DE/DX = 0.0 ! ! A38 A(7,8,21) 134.8497 -DE/DX = 0.0 ! ! A39 A(9,8,21) 116.0992 -DE/DX = 0.0 ! ! A40 A(8,9,10) 107.9172 -DE/DX = 0.0 ! ! A41 A(9,10,11) 109.0508 -DE/DX = 0.0 ! ! A42 A(9,10,17) 88.1626 -DE/DX = 0.0 ! ! A43 A(9,10,22) 116.0993 -DE/DX = 0.0 ! ! A44 A(11,10,17) 92.3481 -DE/DX = 0.0 ! ! A45 A(11,10,22) 134.8497 -DE/DX = 0.0 ! ! A46 A(17,10,22) 89.2661 -DE/DX = 0.0 ! ! A47 A(5,11,7) 107.4389 -DE/DX = 0.0 ! ! A48 A(5,11,10) 99.5892 -DE/DX = 0.0 ! ! A49 A(5,11,23) 89.6235 -DE/DX = 0.0 ! ! A50 A(7,11,10) 106.9862 -DE/DX = 0.0 ! ! A51 A(7,11,23) 125.9808 -DE/DX = 0.0 ! ! A52 A(10,11,23) 120.4101 -DE/DX = 0.0 ! ! A53 A(4,17,10) 106.821 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 34.359 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -68.5497 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -168.9677 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -155.3314 -DE/DX = 0.0 ! ! D5 D(12,1,2,7) 101.7599 -DE/DX = 0.0 ! ! D6 D(12,1,2,13) 1.3419 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,19) 170.3472 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -170.3472 -DE/DX = 0.0 ! ! D10 D(12,1,6,19) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -32.879 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) 87.8199 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -156.8354 -DE/DX = 0.0 ! ! D14 D(7,2,3,4) 65.9934 -DE/DX = 0.0 ! ! D15 D(7,2,3,14) -173.3077 -DE/DX = 0.0 ! ! D16 D(7,2,3,15) -57.963 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 169.4057 -DE/DX = 0.0 ! ! D18 D(13,2,3,14) -69.8954 -DE/DX = 0.0 ! ! D19 D(13,2,3,15) 45.4493 -DE/DX = 0.0 ! ! D20 D(1,2,7,8) 170.6904 -DE/DX = 0.0 ! ! D21 D(1,2,7,11) 59.3674 -DE/DX = 0.0 ! ! D22 D(1,2,7,20) -68.4951 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) 49.924 -DE/DX = 0.0 ! ! D24 D(3,2,7,11) -61.399 -DE/DX = 0.0 ! ! D25 D(3,2,7,20) 170.7385 -DE/DX = 0.0 ! ! D26 D(13,2,7,8) -68.0692 -DE/DX = 0.0 ! ! D27 D(13,2,7,11) -179.3922 -DE/DX = 0.0 ! ! D28 D(13,2,7,20) 52.7453 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D30 D(2,3,4,16) 119.6553 -DE/DX = 0.0 ! ! D31 D(2,3,4,17) -124.0763 -DE/DX = 0.0 ! ! D32 D(14,3,4,5) -119.6554 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) -0.0001 -DE/DX = 0.0 ! ! D34 D(14,3,4,17) 116.2683 -DE/DX = 0.0 ! ! D35 D(15,3,4,5) 124.0762 -DE/DX = 0.0 ! ! D36 D(15,3,4,16) -116.2685 -DE/DX = 0.0 ! ! D37 D(15,3,4,17) -0.0001 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 32.8791 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -65.9933 -DE/DX = 0.0 ! ! D40 D(3,4,5,18) -169.4057 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) -87.8198 -DE/DX = 0.0 ! ! D42 D(16,4,5,11) 173.3078 -DE/DX = 0.0 ! ! D43 D(16,4,5,18) 69.8954 -DE/DX = 0.0 ! ! D44 D(17,4,5,6) 156.8355 -DE/DX = 0.0 ! ! D45 D(17,4,5,11) 57.9631 -DE/DX = 0.0 ! ! D46 D(17,4,5,18) -45.4493 -DE/DX = 0.0 ! ! D47 D(3,4,17,10) 83.5111 -DE/DX = 0.0 ! ! D48 D(5,4,17,10) -42.4409 -DE/DX = 0.0 ! ! D49 D(16,4,17,10) -158.4323 -DE/DX = 0.0 ! ! D50 D(4,5,6,1) -34.359 -DE/DX = 0.0 ! ! D51 D(4,5,6,19) 155.3313 -DE/DX = 0.0 ! ! D52 D(11,5,6,1) 68.5497 -DE/DX = 0.0 ! ! D53 D(11,5,6,19) -101.7599 -DE/DX = 0.0 ! ! D54 D(18,5,6,1) 168.9677 -DE/DX = 0.0 ! ! D55 D(18,5,6,19) -1.3419 -DE/DX = 0.0 ! ! D56 D(4,5,11,7) 61.3994 -DE/DX = 0.0 ! ! D57 D(4,5,11,10) -49.9237 -DE/DX = 0.0 ! ! D58 D(4,5,11,23) -170.7382 -DE/DX = 0.0 ! ! D59 D(6,5,11,7) -59.367 -DE/DX = 0.0 ! ! D60 D(6,5,11,10) -170.69 -DE/DX = 0.0 ! ! D61 D(6,5,11,23) 68.4955 -DE/DX = 0.0 ! ! D62 D(18,5,11,7) 179.3926 -DE/DX = 0.0 ! ! D63 D(18,5,11,10) 68.0696 -DE/DX = 0.0 ! ! D64 D(18,5,11,23) -52.745 -DE/DX = 0.0 ! ! D65 D(2,7,8,9) -111.1103 -DE/DX = 0.0 ! ! D66 D(2,7,8,21) 69.057 -DE/DX = 0.0 ! ! D67 D(11,7,8,9) 0.5686 -DE/DX = 0.0 ! ! D68 D(11,7,8,21) -179.264 -DE/DX = 0.0 ! ! D69 D(20,7,8,9) 153.6436 -DE/DX = 0.0 ! ! D70 D(20,7,8,21) -26.189 -DE/DX = 0.0 ! ! D71 D(2,7,11,5) -0.0002 -DE/DX = 0.0 ! ! D72 D(2,7,11,10) 106.1722 -DE/DX = 0.0 ! ! D73 D(2,7,11,23) -102.6831 -DE/DX = 0.0 ! ! D74 D(8,7,11,5) -106.1725 -DE/DX = 0.0 ! ! D75 D(8,7,11,10) -0.0001 -DE/DX = 0.0 ! ! D76 D(8,7,11,23) 151.1446 -DE/DX = 0.0 ! ! D77 D(20,7,11,5) 102.6828 -DE/DX = 0.0 ! ! D78 D(20,7,11,10) -151.1448 -DE/DX = 0.0 ! ! D79 D(20,7,11,23) -0.0001 -DE/DX = 0.0 ! ! D80 D(7,8,9,10) -0.9242 -DE/DX = 0.0 ! ! D81 D(21,8,9,10) 178.9437 -DE/DX = 0.0 ! ! D82 D(8,9,10,11) 0.9242 -DE/DX = 0.0 ! ! D83 D(8,9,10,17) 92.7746 -DE/DX = 0.0 ! ! D84 D(8,9,10,22) -178.9437 -DE/DX = 0.0 ! ! D85 D(9,10,11,5) 111.1105 -DE/DX = 0.0 ! ! D86 D(9,10,11,7) -0.5685 -DE/DX = 0.0 ! ! D87 D(9,10,11,23) -153.6434 -DE/DX = 0.0 ! ! D88 D(17,10,11,5) 22.2445 -DE/DX = 0.0 ! ! D89 D(17,10,11,7) -89.4346 -DE/DX = 0.0 ! ! D90 D(17,10,11,23) 117.4905 -DE/DX = 0.0 ! ! D91 D(22,10,11,5) -69.0568 -DE/DX = 0.0 ! ! D92 D(22,10,11,7) 179.2642 -DE/DX = 0.0 ! ! D93 D(22,10,11,23) 26.1892 -DE/DX = 0.0 ! ! D94 D(9,10,17,4) -104.9836 -DE/DX = 0.0 ! ! D95 D(11,10,17,4) 4.0143 -DE/DX = 0.0 ! ! D96 D(22,10,17,4) 138.8742 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RAM1|ZDO|C10H10O3|JL8913|08-Mar-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T S opt+freq diels aldor exo product AM1||0,1|C,0.7352967613,-0.71216740 12,1.0238100343|C,1.3520920381,-1.3759972973,-0.035991196|C,2.55958382 04,-0.7827305048,-0.6758293641|C,2.5544437635,0.7392892706,-0.68842117 91|C,1.3429362305,1.3348921546,-0.0584200217|C,0.7305793466,0.68453762 33,1.0122541725|C,-0.1655047714,-0.7423716946,-1.452337725|C,0.4773562 052,-1.1854668459,-2.719266067|O,0.8590272592,-0.0504698045,-3.4630239 85|C,0.4696636569,1.0940788195,-2.738129884|C,-0.1702641662,0.66768266 8,-1.4640066917|H,0.1322198718,-1.2644387021,1.7587706179|H,1.22518318 57,-2.4633578431,-0.1644175444|H,3.4565505272,-1.144492163,-0.09891509 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1926,0.00002078,-0.00005983,-0.00007595,-0.00000505,-0.00002389,-0.000 00905,0.00005079,-0.00000920,-0.00007715,-0.00002438,-0.00004596,-0.00 022585,0.00008631,0.00014908,0.00022589,0.00006200,0.00024956,-0.00115 720,0.00029256,-0.00083182,-0.00030652,-0.00048701,0.00015001,-0.00044 603,0.00022685,-0.00054291,-0.10532861,0.08544816,0.10828678||-0.00000 002,-0.00000004,0.00000002,0.,0.,-0.00000004,0.,0.00000001,-0.00000002 ,0.,-0.00000002,0.,-0.00000003,0.00000001,-0.00000003,-0.00000001,0.00 000004,0.00000003,0.00000004,0.00000008,0.00000001,-0.00000002,-0.0000 0002,0.,-0.00000003,-0.00000004,0.00000004,0.00000004,0.00000004,0.000 00001,0.00000006,-0.00000007,-0.00000003,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,-0.00000004,0.,-0.00000004,0.,0.,0.,0.,0.,0.,0.,0.0000 0001,0.,0.,-0.00000002,0.00000002,0.00000001,0.00000002,0.00000005,0., 0.,0.|||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 08 16:39:16 2016.