Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1676. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 24-Feb-2016 ****************************************** %chk=C:\G09W\Scratch\endo ts.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt=qst2 freq am1 geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 1/5=1,14=-1,18=20,26=1,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.64623 0.17206 -0.65123 C 0.8582 1.44298 -0.57184 C 0.33323 1.53052 0.6673 C 0.76141 0.3196 1.43728 O 1.55958 -0.48014 0.59503 O 0.57191 -0.08633 2.56826 O 2.3027 -0.37493 -1.51705 C -2.36177 0.49953 -0.10896 C -1.80623 -0.42425 0.91001 C -0.68376 -0.56782 -1.66981 C -1.53435 0.61229 -1.37972 H -3.39676 0.13973 -0.36841 H -2.479 1.52254 0.34012 H -2.22404 0.79663 -2.24707 H -0.85924 1.51056 -1.30682 C -0.88829 -1.35826 0.61359 C -0.36902 -1.47821 -0.73442 H -0.29492 -0.63684 -2.69686 H -2.21803 -0.32087 1.92516 H 0.28357 -2.33612 -0.95249 H -0.50127 -2.05586 1.37056 H -0.29643 2.3 1.1152 H 0.77866 2.12073 -1.42243 Add virtual bond connecting atoms C2 and H15 Dist= 3.53D+00. Add virtual bond connecting atoms H23 and H15 Dist= 3.31D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45361 1.14246 -0.18263 C -0.10275 0.77451 -0.75128 C -0.10282 -0.77403 -0.75181 C -1.45357 -1.1423 -0.18268 O -2.20482 0.00005 0.10797 O -2.002 -2.20889 0.03962 O -2.00188 2.20911 0.03974 C 2.35426 -0.7628 -0.57775 C 1.07387 -1.28982 0.08952 C 1.07385 1.2896 0.09079 C 2.35402 0.76345 -0.57746 H 3.24209 -1.15058 -0.01702 H 2.41749 -1.15288 -1.62498 H 3.24191 1.15145 -0.01719 H 2.41638 1.15397 -1.62465 C 0.99316 -0.67276 1.45742 C 0.99395 0.67125 1.458 H 1.06454 2.4071 0.12996 H 1.06462 -2.40738 0.12736 H 0.94729 1.31427 2.34153 H 0.94657 -1.3167 2.34024 H -0.02725 -1.18135 -1.79379 H -0.0262 1.18264 -1.79286 Iteration 1 RMS(Cart)= 0.07787764 RMS(Int)= 0.82225735 Iteration 2 RMS(Cart)= 0.06317695 RMS(Int)= 0.81415279 Iteration 3 RMS(Cart)= 0.04820789 RMS(Int)= 0.81366074 Iteration 4 RMS(Cart)= 0.03083399 RMS(Int)= 0.81502210 Iteration 5 RMS(Cart)= 0.03043412 RMS(Int)= 0.81608251 Iteration 6 RMS(Cart)= 0.01796990 RMS(Int)= 0.81705129 Iteration 7 RMS(Cart)= 0.00293277 RMS(Int)= 0.81775965 Iteration 8 RMS(Cart)= 0.00164504 RMS(Int)= 0.81823151 Iteration 9 RMS(Cart)= 0.00087775 RMS(Int)= 0.81851521 Iteration 10 RMS(Cart)= 0.00053561 RMS(Int)= 0.81869284 Iteration 11 RMS(Cart)= 0.00035228 RMS(Int)= 0.81880807 Iteration 12 RMS(Cart)= 0.00023767 RMS(Int)= 0.81888477 Iteration 13 RMS(Cart)= 0.00016253 RMS(Int)= 0.81893668 Iteration 14 RMS(Cart)= 0.00011189 RMS(Int)= 0.81897216 Iteration 15 RMS(Cart)= 0.00007731 RMS(Int)= 0.81899658 Iteration 16 RMS(Cart)= 0.00005352 RMS(Int)= 0.81901344 Iteration 17 RMS(Cart)= 0.00003709 RMS(Int)= 0.81902510 Iteration 18 RMS(Cart)= 0.00002572 RMS(Int)= 0.81903318 Iteration 19 RMS(Cart)= 0.00001785 RMS(Int)= 0.81903879 Iteration 20 RMS(Cart)= 0.00001238 RMS(Int)= 0.81904268 Iteration 21 RMS(Cart)= 0.00000860 RMS(Int)= 0.81904537 Iteration 22 RMS(Cart)= 0.00000597 RMS(Int)= 0.81904725 Iteration 23 RMS(Cart)= 0.00000414 RMS(Int)= 0.81904855 Iteration 24 RMS(Cart)= 0.00000287 RMS(Int)= 0.81904945 Iteration 25 RMS(Cart)= 0.00000200 RMS(Int)= 0.81905008 Iteration 26 RMS(Cart)= 0.00000139 RMS(Int)= 0.81905051 Iteration 27 RMS(Cart)= 0.00000096 RMS(Int)= 0.81905081 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.81905102 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.81905117 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.81905127 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.81905134 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.81905139 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.81905142 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.81905144 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.81905146 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.81905147 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.8299 2.8074 0.0129 -0.0225 -1.7488 2 2.6631 2.7076 -0.0108 0.0444 -4.1057 3 2.2988 2.3019 0.0031 0.0031 4 2.5485 2.6900 0.1889 0.1415 0.7491 5 5.2187 4.0966 -1.1582 -1.1221 0.9688 6 3.5325 4.3781 0.7783 0.8456 1.0864 7 2.0607 2.1297 0.0291 0.0690 2.3696 8 2.8299 2.8313 0.0130 0.0014 0.1104 9 5.4956 4.2045 -1.2967 -1.2911 0.9956 10 2.0607 2.0899 0.0291 0.0291 1.0000 11 2.6631 2.7203 -0.0108 0.0571 -5.2731 12 2.2988 2.3019 0.0031 0.0031 13 2.8031 2.8457 0.0507 0.0426 0.8406 14 2.8735 2.8567 0.0053 -0.0168 15 2.1279 2.1216 -0.0063 -0.0063 16 2.1229 2.1190 -0.0038 -0.0038 17 2.5373 2.6770 0.1513 0.1396 0.9228 18 2.0794 2.0963 0.0169 0.0169 1.0000 19 2.8031 2.8613 0.0507 0.0582 1.1491 20 2.5373 2.6953 0.1511 0.1579 1.0450 21 2.0794 2.0963 0.0169 0.0169 1.0000 22 2.1229 2.1190 -0.0039 -0.0039 23 2.1279 2.0931 -0.0063 -0.0348 24 3.3102 3.8449 0.6584 0.5347 0.8121 25 2.7392 2.6347 -0.0997 -0.1046 1.0487 26 2.0782 2.0725 -0.0057 -0.0057 27 2.0782 2.0725 -0.0057 -0.0057 28 1.8897 1.8387 0.0245 -0.0510 -2.0803 29 2.3509 2.3238 -0.0139 -0.0271 1.9545 30 2.0426 2.0904 -0.0108 0.0477 -4.4331 31 1.8846 1.9317 -0.0339 0.0471 -1.3922 32 1.2183 1.5479 0.3803 0.3296 0.8667 33 2.0867 2.4785 0.3311 0.3918 1.1832 34 2.1229 1.9921 -0.1122 -0.1308 1.1665 35 1.7673 1.7879 0.0729 0.0206 0.2832 36 1.5721 1.6184 0.0700 0.0463 0.6618 37 2.2757 2.2997 -0.1663 0.0240 -0.1443 38 1.6727 1.6681 0.1198 -0.0045 -0.0379 39 1.8846 1.8496 -0.0338 -0.0350 1.0326 40 1.8959 1.9479 0.0086 0.0520 41 2.2757 2.2230 -0.1664 -0.0527 0.3168 42 1.1852 1.5171 0.3967 0.3319 0.8366 43 2.1229 2.0990 -0.1123 -0.0240 0.2134 44 1.5860 1.6658 0.1634 0.0797 0.4880 45 1.8897 1.8748 0.0244 -0.0149 -0.6100 46 2.3509 2.3570 -0.0137 0.0061 -0.4443 47 2.0426 2.0514 -0.0108 0.0088 -0.8085 48 1.8762 1.9298 0.0185 0.0535 2.8882 49 2.0004 1.9478 -0.0399 -0.0525 1.3168 50 1.8792 1.9009 0.0110 0.0217 1.9687 51 1.9088 1.9067 0.0011 -0.0021 52 1.9085 1.9454 0.0081 0.0369 53 1.9001 1.8923 0.0135 -0.0078 -0.5779 54 1.8621 1.8688 0.0084 0.0067 55 1.3690 1.6112 0.2455 0.2422 0.9863 56 1.5170 1.6577 0.1896 0.1407 0.7422 57 1.8642 1.8872 0.0310 0.0231 0.7447 58 2.1384 2.1414 -0.1319 0.0030 -0.0230 59 2.0209 1.9552 -0.0386 -0.0657 1.7013 60 2.1234 2.0783 -0.0819 -0.0451 0.5503 61 1.2272 1.5378 0.3162 0.3106 0.9822 62 1.6567 1.7651 0.1200 0.1083 0.9031 63 1.7921 1.8289 0.0671 0.0369 0.5498 64 2.1384 2.1338 -0.1320 -0.0046 0.0351 65 2.0209 1.9842 -0.0386 -0.0367 0.9498 66 2.1234 2.0642 -0.0820 -0.0591 0.7213 67 2.0004 1.9944 -0.0400 -0.0059 0.1487 68 1.9001 1.9047 0.0124 0.0047 0.3797 69 1.9085 1.9316 0.0093 0.0232 70 1.9088 1.8781 -0.0038 -0.0306 71 1.8792 1.8684 0.0159 -0.0108 -0.6770 72 1.8621 1.8827 0.0084 0.0206 73 2.1501 1.6062 -0.4979 -0.5439 1.0924 74 2.5575 2.0289 -0.4869 -0.5286 1.0855 75 2.1034 2.0425 -0.0545 -0.0609 1.1167 76 2.1293 2.1076 -0.0202 -0.0217 1.0739 77 2.0505 2.1325 0.0747 0.0820 1.0976 78 2.1034 2.0583 -0.0544 -0.0451 0.8292 79 2.1293 2.1047 -0.0201 -0.0246 1.2213 80 2.0505 2.1165 0.0746 0.0660 0.8850 81 0.0000 -0.0128 -0.0089 -0.0128 82 -1.6703 -1.8071 -0.2126 -0.1368 0.6433 83 -1.7574 -2.1850 -0.6171 -0.4276 0.6930 84 -3.1416 2.8089 2.5985 5.9505 2.2900 85 3.1416 2.8557 -3.1371 -0.2859 0.0911 86 1.4713 1.0614 -0.1992 -0.4099 2.0576 87 1.3842 0.6834 -0.6037 -0.7007 1.1608 88 0.0000 -0.6058 -0.5297 -0.6058 1.1437 89 0.0000 0.0164 0.0152 0.0164 1.0744 90 3.1416 -2.8965 -3.1372 -6.0381 1.9246 91 0.0000 0.0044 -0.0003 0.0044 92 -1.2578 -1.6198 -0.4323 -0.3619 0.8372 93 3.1416 2.6472 -0.5500 -0.4944 0.8989 94 1.2604 1.6334 0.4306 0.3731 0.8663 95 0.0025 0.0093 -0.0014 0.0067 96 -1.8812 -2.0069 -0.1191 -0.1257 1.0553 97 2.1165 2.6130 0.4800 0.4965 1.0344 98 -1.0251 -1.0274 -0.0698 -0.0023 0.0328 99 3.1416 -2.7422 -2.5923 -5.8838 2.2697 100 1.8838 1.9168 0.1173 0.0330 0.2817 101 0.0000 -0.0994 -0.0004 -0.0994 102 2.9722 3.0661 0.0569 0.0939 1.6519 103 0.8283 0.9276 0.1214 0.0993 0.8185 104 -1.3361 -1.2270 0.1257 0.1091 0.8676 105 1.1362 1.1307 -0.0360 -0.0056 0.1546 106 -1.0077 -1.0079 0.0285 -0.0002 -0.0061 107 3.1111 3.1207 -3.1087 0.0096 -0.0031 108 -1.1884 -1.2252 0.0579 -0.0367 -0.6343 109 2.9508 2.9195 -3.0192 -0.0313 0.0104 110 0.7864 0.7648 0.1268 -0.0216 -0.1702 111 0.5108 0.9496 0.6118 0.4388 0.7173 112 -1.4235 -1.3096 0.0903 0.1139 1.2612 113 0.0000 0.0057 0.0093 0.0057 114 3.1416 -3.1267 -0.0044 -6.2683 115 1.8036 1.9536 0.1464 0.1499 1.0243 116 -1.3380 -1.1788 0.1327 0.1592 1.1996 117 3.1416 -2.6802 -2.5979 -5.8217 2.2409 118 0.0000 0.4707 0.5300 0.4707 0.8881 119 -1.1480 -1.1360 0.0422 0.0120 0.2844 120 1.0179 1.0126 -0.0332 -0.0053 0.1589 121 -3.1326 -3.1272 3.1197 0.0054 0.0017 122 -2.9351 -2.9855 -0.0750 -0.0504 0.6716 123 -0.7693 -0.8370 -0.1504 -0.0677 0.4498 124 1.3634 1.3065 -0.1391 -0.0570 0.4096 125 1.1829 1.2011 -0.0547 0.0182 -0.3328 126 -2.9344 -2.9335 3.0115 0.0009 0.0003 127 -0.8017 -0.7901 -0.1188 0.0116 -0.0979 128 0.0000 -0.0141 -0.0154 -0.0141 0.9153 129 3.1416 3.1201 -0.0043 -0.0215 130 1.0587 1.0254 0.0048 -0.0333 131 -0.3153 -0.6748 -0.3229 -0.3596 1.1134 132 2.8605 2.9562 -2.9869 0.0957 -0.0320 133 -3.0970 -3.1026 -0.0030 -0.0056 134 1.8122 1.4804 -0.3308 -0.3318 1.0032 135 -1.2952 -1.1718 0.1468 0.1234 0.8408 136 -1.0801 -1.0669 0.0137 0.0133 0.9665 137 -2.4541 -2.7671 -0.3140 -0.3130 0.9968 138 0.7217 0.8639 0.1636 0.1423 0.8697 139 0.4357 0.2471 -0.2176 -0.1886 0.8668 140 2.5793 2.3505 -0.2405 -0.2288 0.9515 141 -1.6757 -1.8635 -0.2175 -0.1878 0.8631 142 -1.6757 -1.8826 -0.2107 -0.2069 0.9819 143 0.4679 0.2207 -0.2336 -0.2471 1.0577 144 2.4961 2.2900 -0.2107 -0.2061 0.9780 145 2.5793 2.3479 -0.2336 -0.2314 0.9904 146 -1.5603 -1.8319 -0.2565 -0.2716 1.0587 147 0.4679 0.2373 -0.2336 -0.2305 0.9869 148 -1.2659 -1.1773 0.1328 0.0887 0.6676 149 1.8747 1.9288 0.1365 0.0541 0.3964 150 0.0290 0.4978 0.4882 0.4688 0.9603 151 -3.1135 -2.6793 0.4919 0.4342 0.8828 152 3.1344 3.1173 -3.1350 -0.0172 0.0055 153 -0.0081 -0.0598 0.0103 -0.0517 -5.0080 154 -1.7658 -1.4667 0.3482 0.2990 0.8587 155 2.3786 2.6984 0.3617 0.3198 0.8842 156 0.3617 0.6786 0.3450 0.3169 0.9185 157 -0.3153 0.3132 0.6379 0.6284 0.9851 158 -2.4541 -1.8049 0.6514 0.6492 0.9967 159 1.8122 2.4585 0.6346 0.6463 1.0183 160 2.8605 2.9780 0.1260 0.1175 0.9326 161 0.7217 0.8599 0.1395 0.1383 0.9915 162 -1.2952 -1.1599 0.1227 0.1353 1.1027 163 1.2464 1.1233 -0.1240 -0.1231 0.9933 164 -1.8961 -1.9266 -0.1258 -0.0306 0.2429 165 0.0290 -0.5320 -0.5179 -0.5610 1.0832 166 -3.1135 2.7012 2.6219 5.8147 2.2178 167 3.1344 3.1070 -0.0001 -0.0274 168 -0.0081 0.0570 -0.0019 0.0651 169 1.5547 1.5560 0.0083 0.0013 170 2.2173 1.8492 -0.3193 -0.3681 1.1528 171 -0.6288 -0.6278 0.0415 0.0010 0.0242 172 0.0337 -0.3346 -0.2860 -0.3683 1.2878 173 -2.6763 -2.6446 0.0331 0.0317 0.9565 174 -2.0137 -2.3514 -0.2945 -0.3377 1.1467 175 0.1296 0.1225 -0.0642 -0.0070 0.1097 176 -3.0111 -3.1113 -0.0622 -0.1002 1.6104 177 -3.0111 -2.9830 3.0734 0.0281 0.0091 178 0.1314 0.0663 -0.0661 -0.0651 0.9839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4856 1.4975 1.5112 estimate D2E/DX2 ! ! R2 R(1,5) 1.4328 1.4093 1.3978 estimate D2E/DX2 ! ! R3 R(1,7) 1.2181 1.2165 1.2198 estimate D2E/DX2 ! ! R4 R(2,3) 1.4235 1.3486 1.5485 estimate D2E/DX2 ! ! R5 R(2,10) 2.1678 2.7616 1.5358 estimate D2E/DX2 ! ! R6 R(2,15) 2.3168 1.8693 2.6931 estimate D2E/DX2 ! ! R7 R(2,23) 1.127 1.0905 1.1213 estimate D2E/DX2 ! ! R8 R(3,4) 1.4983 1.4975 1.5113 estimate D2E/DX2 ! ! R9 R(3,9) 2.2249 2.9081 1.5357 estimate D2E/DX2 ! ! R10 R(3,22) 1.1059 1.0905 1.1213 estimate D2E/DX2 ! ! R11 R(4,5) 1.4395 1.4093 1.3978 estimate D2E/DX2 ! ! R12 R(4,6) 1.2181 1.2165 1.2198 estimate D2E/DX2 ! ! R13 R(8,9) 1.5059 1.4833 1.537 estimate D2E/DX2 ! ! R14 R(8,11) 1.5117 1.5206 1.5262 estimate D2E/DX2 ! ! R15 R(8,12) 1.1227 1.126 1.1194 estimate D2E/DX2 ! ! R16 R(8,13) 1.1213 1.1234 1.1193 estimate D2E/DX2 ! ! R17 R(9,16) 1.4166 1.3427 1.5028 estimate D2E/DX2 ! ! R18 R(9,19) 1.1093 1.1004 1.1182 estimate D2E/DX2 ! ! R19 R(10,11) 1.5141 1.4833 1.537 estimate D2E/DX2 ! ! R20 R(10,17) 1.4263 1.3427 1.5027 estimate D2E/DX2 ! ! R21 R(10,18) 1.1093 1.1004 1.1182 estimate D2E/DX2 ! ! R22 R(11,14) 1.1213 1.1234 1.1193 estimate D2E/DX2 ! ! R23 R(11,15) 1.1076 1.126 1.1194 estimate D2E/DX2 ! ! R24 R(15,23) 2.0346 1.7517 2.4485 estimate D2E/DX2 ! ! R25 R(16,17) 1.3942 1.4495 1.344 estimate D2E/DX2 ! ! R26 R(16,21) 1.0967 1.0997 1.0937 estimate D2E/DX2 ! ! R27 R(17,20) 1.0967 1.0997 1.0937 estimate D2E/DX2 ! ! A1 A(2,1,5) 105.3523 108.2719 111.0787 estimate D2E/DX2 ! ! A2 A(2,1,7) 133.1419 134.6943 133.1058 estimate D2E/DX2 ! ! A3 A(5,1,7) 119.7688 117.0338 115.7999 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.6784 107.9776 104.0976 estimate D2E/DX2 ! ! A5 A(1,2,10) 88.6888 69.8055 113.3818 estimate D2E/DX2 ! ! A6 A(1,2,15) 142.0077 119.5582 157.5043 estimate D2E/DX2 ! ! A7 A(1,2,23) 114.1371 121.6342 108.7804 estimate D2E/DX2 ! ! A8 A(3,2,10) 102.4403 101.2577 109.6093 estimate D2E/DX2 ! ! A9 A(3,2,15) 92.728 90.0731 98.0964 estimate D2E/DX2 ! ! A10 A(3,2,23) 131.7634 130.3882 111.3259 estimate D2E/DX2 ! ! A11 A(10,2,23) 95.5763 95.8363 109.5683 estimate D2E/DX2 ! ! A12 A(2,3,4) 105.9749 107.9776 104.0987 estimate D2E/DX2 ! ! A13 A(2,3,9) 111.608 108.6288 109.6111 estimate D2E/DX2 ! ! A14 A(2,3,22) 127.3675 130.3882 111.3191 estimate D2E/DX2 ! ! A15 A(4,3,9) 86.9241 67.9082 113.3698 estimate D2E/DX2 ! ! A16 A(4,3,22) 120.2612 121.6342 108.7634 estimate D2E/DX2 ! ! A17 A(9,3,22) 95.4416 90.8727 109.5989 estimate D2E/DX2 ! ! A18 A(3,4,5) 107.4183 108.2719 111.0704 estimate D2E/DX2 ! ! A19 A(3,4,6) 135.0435 134.6943 133.1226 estimate D2E/DX2 ! ! A20 A(5,4,6) 117.5363 117.0338 115.7907 estimate D2E/DX2 ! ! A21 A(1,5,4) 110.5679 107.5011 109.6247 estimate D2E/DX2 ! ! A22 A(9,8,11) 111.6017 114.612 110.0399 estimate D2E/DX2 ! ! A23 A(9,8,12) 108.9132 107.669 108.9329 estimate D2E/DX2 ! ! A24 A(9,8,13) 109.2461 109.366 109.4952 estimate D2E/DX2 ! ! A25 A(11,8,12) 111.4637 109.3472 110.271 estimate D2E/DX2 ! ! A26 A(11,8,13) 108.4195 108.865 110.4071 estimate D2E/DX2 ! ! A27 A(12,8,13) 107.0721 106.6885 107.646 estimate D2E/DX2 ! ! A28 A(3,9,8) 92.3144 78.4386 106.5764 estimate D2E/DX2 ! ! A29 A(3,9,16) 94.9767 86.9159 108.6385 estimate D2E/DX2 ! ! A30 A(3,9,19) 108.1292 106.8082 110.3561 estimate D2E/DX2 ! ! A31 A(8,9,16) 122.6939 122.5203 107.4041 estimate D2E/DX2 ! ! A32 A(8,9,19) 112.0236 115.7903 111.3622 estimate D2E/DX2 ! ! A33 A(16,9,19) 119.0782 121.6595 112.2785 estimate D2E/DX2 ! ! A34 A(2,10,11) 88.1115 70.3146 106.5528 estimate D2E/DX2 ! ! A35 A(2,10,17) 101.1307 94.9236 108.6696 estimate D2E/DX2 ! ! A36 A(2,10,18) 104.7905 102.6773 110.3643 estimate D2E/DX2 ! ! A37 A(11,10,17) 122.2552 122.5203 107.3986 estimate D2E/DX2 ! ! A38 A(11,10,18) 113.6878 115.7903 111.363 estimate D2E/DX2 ! ! A39 A(17,10,18) 118.2721 121.6595 112.2672 estimate D2E/DX2 ! ! A40 A(8,11,10) 114.2716 114.612 110.0321 estimate D2E/DX2 ! ! A41 A(8,11,14) 109.1338 108.865 110.2808 estimate D2E/DX2 ! ! A42 A(8,11,15) 110.6753 109.3472 110.4076 estimate D2E/DX2 ! ! A43 A(10,11,14) 107.61 109.366 108.9304 estimate D2E/DX2 ! ! A44 A(10,11,15) 107.051 107.669 109.4946 estimate D2E/DX2 ! ! A45 A(14,11,15) 107.8693 106.6885 107.6469 estimate D2E/DX2 ! ! A46 A(2,15,11) 92.0262 123.1915 66.1308 estimate D2E/DX2 ! ! A47 A(11,15,23) 116.2459 146.5321 90.7325 estimate D2E/DX2 ! ! A48 A(9,16,17) 117.0257 120.5155 114.2651 estimate D2E/DX2 ! ! A49 A(9,16,21) 120.7569 121.9981 119.6865 estimate D2E/DX2 ! ! A50 A(17,16,21) 122.1847 117.4864 126.0472 estimate D2E/DX2 ! ! A51 A(10,17,16) 117.9292 120.5155 114.2769 estimate D2E/DX2 ! ! A52 A(10,17,20) 120.5895 121.9981 119.6913 estimate D2E/DX2 ! ! A53 A(16,17,20) 121.2673 117.4864 126.0312 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.7307 0.0 -1.0177 estimate D2E/DX2 ! ! D2 D(5,1,2,10) -103.5382 -95.7007 -120.0673 estimate D2E/DX2 ! ! D3 D(5,1,2,15) -125.1938 -100.694 -171.4054 estimate D2E/DX2 ! ! D4 D(5,1,2,23) 160.9384 -180.0 117.7624 estimate D2E/DX2 ! ! D5 D(7,1,2,3) 163.6198 180.0 -179.4808 estimate D2E/DX2 ! ! D6 D(7,1,2,10) 60.8123 84.2993 61.4695 estimate D2E/DX2 ! ! D7 D(7,1,2,15) 39.1567 79.306 10.1314 estimate D2E/DX2 ! ! D8 D(7,1,2,23) -34.7111 0.0 -60.7007 estimate D2E/DX2 ! ! D9 D(2,1,5,4) 0.9374 0.0 1.7451 estimate D2E/DX2 ! ! D10 D(7,1,5,4) -165.9567 180.0 -179.5011 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 0.2522 0.0 -0.0288 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -92.8063 -72.0689 -121.6067 estimate D2E/DX2 ! ! D13 D(1,2,3,22) 151.6742 180.0 116.9739 estimate D2E/DX2 ! ! D14 D(10,2,3,4) 93.5896 72.2143 121.5617 estimate D2E/DX2 ! ! D15 D(10,2,3,9) 0.5311 0.1454 -0.0162 estimate D2E/DX2 ! ! D16 D(10,2,3,22) -114.9883 -107.7857 -121.4356 estimate D2E/DX2 ! ! D17 D(15,2,3,4) 149.7151 121.2681 176.2712 estimate D2E/DX2 ! ! D18 D(15,2,3,22) -58.8629 -58.7319 -66.7261 estimate D2E/DX2 ! ! D19 D(23,2,3,4) -157.1178 180.0 -117.0541 estimate D2E/DX2 ! ! D20 D(23,2,3,9) 109.8237 107.9311 121.368 estimate D2E/DX2 ! ! D21 D(23,2,3,22) -5.6957 0.0 -0.0514 estimate D2E/DX2 ! ! D22 D(1,2,10,11) 175.6772 170.2952 176.8115 estimate D2E/DX2 ! ! D23 D(1,2,10,17) 53.1479 47.4573 61.363 estimate D2E/DX2 ! ! D24 D(1,2,10,18) -70.3037 -76.5539 -62.1453 estimate D2E/DX2 ! ! D25 D(3,2,10,11) 64.7821 65.1006 60.979 estimate D2E/DX2 ! ! D26 D(3,2,10,17) -57.7472 -57.7373 -54.4694 estimate D2E/DX2 ! ! D27 D(3,2,10,18) 178.8012 178.2515 -177.9778 estimate D2E/DX2 ! ! D28 D(23,2,10,11) -70.1972 -68.0928 -61.4576 estimate D2E/DX2 ! ! D29 D(23,2,10,17) 167.2735 169.0693 -176.906 estimate D2E/DX2 ! ! D30 D(23,2,10,18) 43.8219 45.0581 59.5856 estimate D2E/DX2 ! ! D31 D(1,2,15,11) 54.4086 29.2667 99.3723 estimate D2E/DX2 ! ! D32 D(3,2,15,11) -75.0351 -81.5603 -71.2129 estimate D2E/DX2 ! ! D33 D(2,3,4,5) 0.3251 0.0 1.0678 estimate D2E/DX2 ! ! D34 D(2,3,4,6) -179.1452 180.0 179.4988 estimate D2E/DX2 ! ! D35 D(9,3,4,5) 111.9307 103.3403 120.1139 estimate D2E/DX2 ! ! D36 D(9,3,4,6) -67.5396 -76.6597 -61.4551 estimate D2E/DX2 ! ! D37 D(22,3,4,5) -153.5613 180.0 -117.697 estimate D2E/DX2 ! ! D38 D(22,3,4,6) 26.9684 0.0 60.734 estimate D2E/DX2 ! ! D39 D(2,3,9,8) -65.0864 -65.7738 -60.9398 estimate D2E/DX2 ! ! D40 D(2,3,9,16) 58.0174 58.3201 54.5118 estimate D2E/DX2 ! ! D41 D(2,3,9,19) -179.1739 -179.4841 178.0082 estimate D2E/DX2 ! ! D42 D(4,3,9,8) -171.058 -168.1713 -176.7675 estimate D2E/DX2 ! ! D43 D(4,3,9,16) -47.9542 -44.0774 -61.3159 estimate D2E/DX2 ! ! D44 D(4,3,9,19) 74.8545 78.1184 62.1805 estimate D2E/DX2 ! ! D45 D(22,3,9,8) 68.8205 67.7773 61.5093 estimate D2E/DX2 ! ! D46 D(22,3,9,16) -168.0757 -168.1288 176.961 estimate D2E/DX2 ! ! D47 D(22,3,9,19) -45.2671 -45.933 -59.5426 estimate D2E/DX2 ! ! D48 D(3,4,5,1) -0.8078 0.0 -1.7652 estimate D2E/DX2 ! ! D49 D(6,4,5,1) 178.7701 180.0 179.5066 estimate D2E/DX2 ! ! D50 D(11,8,9,3) 58.7536 60.6597 61.2097 estimate D2E/DX2 ! ! D51 D(11,8,9,16) -38.6643 -18.0632 -55.0703 estimate D2E/DX2 ! ! D52 D(11,8,9,19) 169.3803 163.8956 -178.3833 estimate D2E/DX2 ! ! D53 D(12,8,9,3) -177.7639 -177.4456 -177.7926 estimate D2E/DX2 ! ! D54 D(12,8,9,16) 84.8182 103.8315 65.9273 estimate D2E/DX2 ! ! D55 D(12,8,9,19) -67.1372 -74.2097 -57.3857 estimate D2E/DX2 ! ! D56 D(13,8,9,3) -61.1276 -61.8875 -60.3151 estimate D2E/DX2 ! ! D57 D(13,8,9,16) -158.5456 -140.6104 -176.5951 estimate D2E/DX2 ! ! D58 D(13,8,9,19) 49.499 41.3484 60.0919 estimate D2E/DX2 ! ! D59 D(9,8,11,10) 14.1602 24.9653 0.0353 estimate D2E/DX2 ! ! D60 D(9,8,11,14) 134.6723 147.7831 120.225 estimate D2E/DX2 ! ! D61 D(9,8,11,15) -106.768 -96.0104 -120.9385 estimate D2E/DX2 ! ! D62 D(12,8,11,10) -107.8643 -96.0104 -120.1564 estimate D2E/DX2 ! ! D63 D(12,8,11,14) 12.6478 26.8074 0.0333 estimate D2E/DX2 ! ! D64 D(12,8,11,15) 131.2075 143.014 118.8698 estimate D2E/DX2 ! ! D65 D(13,8,11,10) 134.5273 147.7831 121.0147 estimate D2E/DX2 ! ! D66 D(13,8,11,14) -104.9606 -89.3991 -118.7956 estimate D2E/DX2 ! ! D67 D(13,8,11,15) 13.5991 26.8074 0.0409 estimate D2E/DX2 ! ! D68 D(3,9,16,17) -67.4527 -72.5326 -57.3131 estimate D2E/DX2 ! ! D69 D(3,9,16,21) 110.5139 107.4138 123.0565 estimate D2E/DX2 ! ! D70 D(8,9,16,17) 28.5202 1.6613 57.6008 estimate D2E/DX2 ! ! D71 D(8,9,16,21) -153.5132 -178.3923 -122.0296 estimate D2E/DX2 ! ! D72 D(19,9,16,17) 178.6055 179.5892 -179.6505 estimate D2E/DX2 ! ! D73 D(19,9,16,21) -3.4279 -0.4644 0.7191 estimate D2E/DX2 ! ! D74 D(2,10,11,8) -84.0378 -101.1714 -61.2652 estimate D2E/DX2 ! ! D75 D(2,10,11,14) 154.6056 136.2814 177.7316 estimate D2E/DX2 ! ! D76 D(2,10,11,15) 38.8785 20.7233 60.2548 estimate D2E/DX2 ! ! D77 D(17,10,11,8) 17.9434 -18.0632 55.0364 estimate D2E/DX2 ! ! D78 D(17,10,11,14) -103.4131 -140.6104 -65.9668 estimate D2E/DX2 ! ! D79 D(17,10,11,15) 140.8597 103.8315 176.5565 estimate D2E/DX2 ! ! D80 D(18,10,11,8) 170.6273 163.8956 178.3321 estimate D2E/DX2 ! ! D81 D(18,10,11,14) 49.2708 41.3484 57.3289 estimate D2E/DX2 ! ! D82 D(18,10,11,15) -66.4564 -74.2097 -60.1479 estimate D2E/DX2 ! ! D83 D(2,10,17,16) 64.3612 71.4152 57.2113 estimate D2E/DX2 ! ! D84 D(2,10,17,20) -110.3889 -108.6384 -123.05 estimate D2E/DX2 ! ! D85 D(11,10,17,16) -30.4832 1.6613 -57.6878 estimate D2E/DX2 ! ! D86 D(11,10,17,20) 154.7667 -178.3923 122.0509 estimate D2E/DX2 ! ! D87 D(18,10,17,16) 178.0167 179.5892 179.5734 estimate D2E/DX2 ! ! D88 D(18,10,17,20) 3.2666 -0.4644 -0.6878 estimate D2E/DX2 ! ! D89 D(8,11,15,2) 89.1508 89.079 90.0272 estimate D2E/DX2 ! ! D90 D(8,11,15,23) 105.9509 127.0396 90.4523 estimate D2E/DX2 ! ! D91 D(10,11,15,2) -35.97 -36.0275 -31.2664 estimate D2E/DX2 ! ! D92 D(10,11,15,23) -19.1699 1.9331 -30.8412 estimate D2E/DX2 ! ! D93 D(14,11,15,2) -151.5243 -153.3385 -149.5451 estimate D2E/DX2 ! ! D94 D(14,11,15,23) -134.7242 -115.3779 -149.1199 estimate D2E/DX2 ! ! D95 D(9,16,17,10) 7.021 7.4247 0.0637 estimate D2E/DX2 ! ! D96 D(9,16,17,20) -178.2664 -172.5241 -179.6556 estimate D2E/DX2 ! ! D97 D(21,16,17,10) -170.9144 -172.5241 179.6666 estimate D2E/DX2 ! ! D98 D(21,16,17,20) 3.7982 7.5272 -0.0528 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.826834 0.164742 -0.590284 2 6 0 0.714531 1.149351 -0.573039 3 6 0 0.116311 1.209374 0.717246 4 6 0 0.871348 0.233854 1.567602 5 8 0 1.892006 -0.357316 0.742406 6 8 0 0.797195 -0.138521 2.725030 7 8 0 2.431730 -0.392951 -1.488550 8 6 0 -2.407038 0.595428 -0.145604 9 6 0 -1.618625 -0.173928 0.881150 10 6 0 -0.524217 -0.307000 -1.594823 11 6 0 -1.680336 0.662694 -1.469460 12 1 0 -3.419363 0.122715 -0.256213 13 1 0 -2.570829 1.641976 0.222245 14 1 0 -2.402761 0.438095 -2.297123 15 1 0 -1.272507 1.678173 -1.640546 16 6 0 -0.877870 -1.338456 0.561995 17 6 0 -0.383164 -1.438217 -0.737666 18 1 0 -0.102930 -0.368179 -2.619181 19 1 0 -2.047948 -0.070087 1.898716 20 1 0 0.175389 -2.322442 -1.067838 21 1 0 -0.680366 -2.103526 1.322567 22 1 0 -0.394641 2.073799 1.180631 23 1 0 0.739644 1.887963 -1.423887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485587 0.000000 3 C 2.393069 1.423483 0.000000 4 C 2.360975 2.333468 1.498274 0.000000 5 O 1.432779 2.320967 2.368172 1.439505 0.000000 6 O 3.484743 3.541569 2.512294 1.218114 2.275364 7 O 1.218114 2.483068 3.576890 3.488229 2.295590 8 C 4.278891 3.199020 2.736555 3.716669 4.492000 9 C 3.761782 3.051123 2.224948 2.614855 3.518155 10 C 2.599822 2.167832 2.838191 3.498722 3.362038 11 C 3.649814 2.603035 2.882444 3.989830 4.323702 12 H 5.256991 4.271234 3.824846 4.663567 5.425708 13 H 4.709763 3.415955 2.766387 3.954918 4.917788 14 H 4.569190 3.632611 4.003376 5.069281 5.321319 15 H 3.605474 2.316796 2.776288 4.119999 4.453742 16 C 3.301936 3.164369 2.739332 2.557962 2.944045 17 C 2.734098 2.815590 3.062023 3.111893 2.921533 18 H 2.850336 2.675414 3.697091 4.340601 3.908984 19 H 4.611312 3.902293 2.777933 2.953693 4.116162 20 H 3.023477 3.548077 3.957744 3.736918 3.175764 21 H 3.884597 4.015006 3.460696 2.816239 3.162741 22 H 3.422804 2.271613 1.105906 2.266687 3.366172 23 H 2.201446 1.126997 2.330983 3.420882 3.325965 6 7 8 9 10 6 O 0.000000 7 O 4.526665 0.000000 8 C 4.364211 5.118015 0.000000 9 C 3.039299 4.697746 1.505897 0.000000 10 C 4.520580 2.959105 2.541580 2.710328 0.000000 11 C 4.936989 4.245448 1.511694 2.495819 1.514144 12 H 5.170631 6.001654 1.122717 2.150406 3.218448 13 H 4.558256 5.665099 1.121339 2.153684 3.359891 14 H 5.982828 4.971592 2.157269 3.330294 2.139468 15 H 5.161618 4.246650 2.166645 3.147860 2.122014 16 C 2.987376 4.006515 2.564948 1.416581 2.416782 17 C 3.882360 3.095163 2.929560 2.396947 1.426277 18 H 5.424349 2.775508 3.515115 3.819343 1.109295 19 H 2.963498 5.625418 2.179702 1.109298 3.818730 20 H 4.420634 2.998501 4.004175 3.410741 2.197537 21 H 2.830430 4.529192 3.524383 2.190554 3.429730 22 H 2.949576 4.604102 2.827405 2.576840 3.658980 23 H 4.617734 2.840758 3.634043 3.889219 2.538587 11 12 13 14 15 11 C 0.000000 12 H 2.188096 0.000000 13 H 2.147985 1.804740 0.000000 14 H 1.121325 2.301795 2.797284 0.000000 15 H 1.107607 2.990789 2.270890 1.801766 0.000000 16 C 2.962324 3.043628 3.444491 3.695400 3.755926 17 C 2.575268 3.447726 3.898064 3.167211 3.364226 18 H 2.207433 4.101624 4.266726 2.458255 2.552096 19 H 3.466514 2.561576 2.452574 4.241369 4.022946 20 H 3.537803 4.422643 4.992258 3.972224 4.292939 21 H 4.055531 3.866627 4.337436 4.746434 4.840653 22 H 3.266070 3.875589 2.416769 4.336226 2.980975 23 H 2.712870 4.666573 3.705334 3.569225 2.034627 16 17 18 19 20 16 C 0.000000 17 C 1.394204 0.000000 18 H 3.414945 2.182570 0.000000 19 H 2.182811 3.404966 4.927813 0.000000 20 H 2.175762 1.096745 2.510632 4.337831 0.000000 21 H 1.096727 2.185297 4.345370 2.517361 2.548387 22 H 3.501386 4.001781 4.526248 2.800949 4.970662 23 H 4.119450 3.577020 2.688649 4.758605 4.262941 21 22 23 21 H 0.000000 22 H 4.189490 0.000000 23 H 5.048904 2.846868 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 1.540774 -1.038898 -0.308539 2 6 0 0.379634 -0.745116 -1.187412 3 6 0 0.114735 0.653130 -1.219712 4 6 0 1.144081 1.288356 -0.335540 5 8 0 1.980887 0.235199 0.177088 6 8 0 1.392580 2.427392 0.017514 7 8 0 1.955381 -2.060009 0.210339 8 6 0 -2.474277 0.439509 -0.359412 9 6 0 -1.388639 1.237849 0.312725 10 6 0 -0.930278 -1.432096 0.397418 11 6 0 -2.105655 -1.022754 -0.464882 12 1 0 -3.433676 0.581563 0.206156 13 1 0 -2.639906 0.838675 -1.394127 14 1 0 -2.985307 -1.646629 -0.157698 15 1 0 -1.849703 -1.287164 -1.509568 16 6 0 -0.643381 0.742988 1.411091 17 6 0 -0.476914 -0.638839 1.492621 18 1 0 -0.770449 -2.528933 0.441435 19 1 0 -1.561897 2.330184 0.227113 20 1 0 0.063561 -1.098734 2.328822 21 1 0 -0.193719 1.429489 2.138641 22 1 0 -0.345153 1.230294 -2.043370 23 1 0 0.124965 -1.574179 -1.907078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2021245 0.9694954 0.7175628 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.1862055628 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) = -0.236726911512E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 0.9995 ********************************************************************** 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 -- -1.53990 -1.44159 -1.43185 -1.36172 -1.21525 Alpha occ. eigenvalues -- -1.19454 -1.16338 -0.97168 -0.89071 -0.86457 Alpha occ. eigenvalues -- -0.81971 -0.80123 -0.67466 -0.65423 -0.64316 Alpha occ. eigenvalues -- -0.64006 -0.63190 -0.59032 -0.58671 -0.56537 Alpha occ. eigenvalues -- -0.55128 -0.54533 -0.53582 -0.52589 -0.51825 Alpha occ. eigenvalues -- -0.47631 -0.46173 -0.45471 -0.44946 -0.44350 Alpha occ. eigenvalues -- -0.42151 -0.41974 -0.36950 -0.33758 Alpha virt. eigenvalues -- -0.03498 -0.02341 0.02714 0.04960 0.06852 Alpha virt. eigenvalues -- 0.07455 0.09472 0.10289 0.11444 0.11778 Alpha virt. eigenvalues -- 0.12317 0.12898 0.13443 0.13603 0.14128 Alpha virt. eigenvalues -- 0.14353 0.14523 0.15292 0.15400 0.15782 Alpha virt. eigenvalues -- 0.16036 0.16313 0.17654 0.18356 0.19222 Alpha virt. eigenvalues -- 0.20069 0.23124 0.23339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.664447 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.204657 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.196897 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.666211 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.293194 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.271268 7 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.269819 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.137148 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.089034 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.107936 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.138264 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.899005 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 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 C 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 0.908878 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.906487 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.909768 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.145979 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.142362 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860216 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.864217 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.841502 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.836262 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.821609 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.824838 Mulliken charges: 1 1 C 0.335553 2 C -0.204657 3 C -0.196897 4 C 0.333789 5 O -0.293194 6 O -0.271268 7 O -0.269819 8 C -0.137148 9 C -0.089034 10 C -0.107936 11 C -0.138264 12 H 0.100995 13 H 0.091122 14 H 0.093513 15 H 0.090232 16 C -0.145979 17 C -0.142362 18 H 0.139784 19 H 0.135783 20 H 0.158498 21 H 0.163738 22 H 0.178391 23 H 0.175162 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.335553 2 C -0.029495 3 C -0.018507 4 C 0.333789 5 O -0.293194 6 O -0.271268 7 O -0.269819 8 C 0.054968 9 C 0.046750 10 C 0.031848 11 C 0.045481 16 C 0.017759 17 C 0.016136 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3027 Y= -0.6830 Z= -2.0665 Tot= 5.7320 N-N= 4.741862055628D+02 E-N=-8.509164407208D+02 KE=-4.711702211263D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033360010 -0.010823245 0.039130975 2 6 -0.002023130 0.012505985 -0.007211306 3 6 0.021121477 -0.002383949 -0.006031697 4 6 0.017099061 0.007927476 -0.031532493 5 8 0.002317731 0.002589978 0.001287259 6 8 0.005708670 -0.001651710 0.000154199 7 8 0.014537716 0.002350165 0.006998755 8 6 0.016868197 -0.006064672 0.008487157 9 6 -0.004681589 -0.012254379 -0.007133268 10 6 -0.014844049 -0.018687994 0.011575961 11 6 0.006098768 -0.023149289 -0.006113658 12 1 0.001097556 -0.001608497 -0.000356251 13 1 -0.002088921 0.000391877 0.002207421 14 1 -0.001222760 -0.000113689 -0.002088449 15 1 -0.004296191 0.011190368 -0.004080515 16 6 -0.026105379 0.023794212 -0.006175181 17 6 -0.008500722 0.029667782 -0.019750563 18 1 0.003628893 0.002528503 0.006808591 19 1 0.010376810 0.002187188 -0.000440223 20 1 0.003804338 0.001099131 -0.000121944 21 1 0.002468971 0.000442498 0.001366711 22 1 0.000544598 -0.010554211 -0.007780584 23 1 -0.008550038 -0.009383530 0.020799104 ------------------------------------------------------------------- Cartesian Forces: Max 0.039130975 RMS 0.012529963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038239096 RMS 0.006944604 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00855 0.01012 0.01119 0.01202 0.01377 Eigenvalues --- 0.01896 0.01990 0.02150 0.02415 0.02993 Eigenvalues --- 0.03096 0.03131 0.03305 0.03424 0.03919 Eigenvalues --- 0.04056 0.04499 0.04558 0.05097 0.05248 Eigenvalues --- 0.05469 0.06169 0.06592 0.06903 0.07184 Eigenvalues --- 0.07343 0.07663 0.08285 0.08634 0.09809 Eigenvalues --- 0.10474 0.11020 0.11173 0.14158 0.15911 Eigenvalues --- 0.15983 0.17678 0.20399 0.23912 0.24999 Eigenvalues --- 0.25148 0.27290 0.28489 0.28985 0.30298 Eigenvalues --- 0.31232 0.31290 0.31428 0.31430 0.32197 Eigenvalues --- 0.32673 0.32675 0.33035 0.34045 0.34047 Eigenvalues --- 0.34482 0.36424 0.37682 0.39309 0.40537 Eigenvalues --- 0.44131 0.96224 0.962241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D38 D34 D36 D49 D48 1 0.51831 0.51813 0.51794 -0.37441 0.07812 D9 D10 D3 D35 D33 1 -0.07313 -0.05523 0.05412 -0.04997 -0.04978 QST in optimization variable space. Eigenvectors 1 and 17 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00015 -0.00015 -0.00274 0.04499 2 R2 0.00075 -0.00075 -0.00205 0.01012 3 R3 0.00086 -0.00086 -0.00292 0.01119 4 R4 0.04740 -0.04740 0.00478 0.01202 5 R5 -0.31666 0.31666 -0.00332 0.01377 6 R6 0.22757 -0.22757 -0.00288 0.01896 7 R7 0.00112 -0.00112 0.00071 0.01990 8 R8 0.00348 -0.00348 -0.00086 0.02150 9 R9 -0.36439 0.36439 0.00202 0.02415 10 R10 0.00810 -0.00810 0.00016 0.02993 11 R11 0.00264 -0.00264 -0.00249 0.03096 12 R12 0.00086 -0.00086 -0.00029 0.03131 13 R13 0.01195 -0.01195 0.00000 0.03305 14 R14 0.00315 -0.00315 0.00248 0.03424 15 R15 -0.00175 0.00175 -0.00489 0.03919 16 R16 -0.00106 0.00106 0.00256 0.04056 17 R17 0.04029 -0.04029 -0.00131 0.00855 18 R18 0.00470 -0.00470 -0.00426 0.04558 19 R19 0.01621 -0.01621 0.00130 0.05097 20 R20 0.04201 -0.04201 -0.00130 0.05248 21 R21 0.00470 -0.00470 -0.00068 0.05469 22 R22 -0.00107 0.00107 0.00063 0.06169 23 R23 -0.00010 0.00010 0.00018 0.06592 24 R24 0.17272 -0.17272 0.00438 0.06903 25 R25 -0.02968 0.02968 0.00328 0.07184 26 R26 -0.00158 0.00158 0.00417 0.07343 27 R27 -0.00158 0.00158 0.00328 0.07663 28 A1 -0.00022 0.00022 0.00097 0.08285 29 A2 -0.00228 0.00228 0.00054 0.08634 30 A3 0.00074 -0.00074 0.00204 0.09809 31 A4 -0.00099 0.00099 -0.00531 0.10474 32 A5 0.10458 -0.10458 0.00800 0.11020 33 A6 0.08942 -0.08942 -0.00367 0.11173 34 A7 -0.01278 0.01278 -0.00301 0.14158 35 A8 0.01702 -0.01702 -0.00059 0.15911 36 A9 0.02124 -0.02124 -0.00005 0.15983 37 A10 -0.03617 0.03617 -0.00368 0.17678 38 A11 0.02825 -0.02825 0.01577 0.20399 39 A12 -0.01151 0.01151 0.00905 0.23912 40 A13 0.00768 -0.00768 -0.00444 0.24999 41 A14 -0.04162 0.04162 0.00409 0.25148 42 A15 0.10855 -0.10855 0.00580 0.27290 43 A16 -0.01914 0.01914 -0.00869 0.28489 44 A17 0.03974 -0.03974 -0.00948 0.28985 45 A18 0.00496 -0.00496 -0.00389 0.30298 46 A19 -0.00286 0.00286 -0.00211 0.31232 47 A20 -0.00207 0.00207 -0.00013 0.31290 48 A21 0.00770 -0.00770 0.00073 0.31428 49 A22 -0.00877 0.00877 0.00117 0.31430 50 A23 0.00180 -0.00180 -0.00032 0.32197 51 A24 0.00017 -0.00017 -0.00328 0.32673 52 A25 0.00294 -0.00294 -0.00080 0.32675 53 A26 0.00163 -0.00163 -0.00595 0.33035 54 A27 0.00267 -0.00267 0.00058 0.34045 55 A28 0.06361 -0.06361 0.00053 0.34047 56 A29 0.04680 -0.04680 0.00184 0.34482 57 A30 0.00984 -0.00984 0.00255 0.36424 58 A31 -0.03114 0.03114 -0.00625 0.37682 59 A32 -0.00841 0.00841 -0.00581 0.39309 60 A33 -0.02055 0.02055 -0.03231 0.40537 61 A34 0.08438 -0.08438 0.00793 0.44131 62 A35 0.02792 -0.02792 0.00051 0.96224 63 A36 0.02095 -0.02095 -0.00001 0.96224 64 A37 -0.03248 0.03248 0.000001000.00000 65 A38 -0.00842 0.00842 0.000001000.00000 66 A39 -0.02183 0.02183 0.000001000.00000 67 A40 -0.01086 0.01086 0.000001000.00000 68 A41 0.00094 -0.00094 0.000001000.00000 69 A42 0.00751 -0.00751 0.000001000.00000 70 A43 0.00074 -0.00074 0.000001000.00000 71 A44 0.00245 -0.00245 0.000001000.00000 72 A45 -0.00049 0.00049 0.000001000.00000 73 A46 -0.13623 0.13623 0.000001000.00000 74 A47 -0.12847 0.12847 0.000001000.00000 75 A48 -0.01428 0.01428 0.000001000.00000 76 A49 -0.00623 0.00623 0.000001000.00000 77 A50 0.02052 -0.02052 0.000001000.00000 78 A51 -0.01213 0.01213 0.000001000.00000 79 A52 -0.00706 0.00706 0.000001000.00000 80 A53 0.01904 -0.01904 0.000001000.00000 81 D1 -0.00144 0.00144 0.000001000.00000 82 D2 -0.05954 0.05954 0.000001000.00000 83 D3 -0.16384 0.16384 0.000001000.00000 84 D4 -0.13709 0.13709 0.000001000.00000 85 D5 -0.00898 0.00898 0.000001000.00000 86 D6 -0.06708 0.06708 0.000001000.00000 87 D7 -0.17138 0.17138 0.000001000.00000 88 D8 -0.14463 0.14463 0.000001000.00000 89 D9 0.00383 -0.00383 0.000001000.00000 90 D10 0.01069 -0.01069 0.000001000.00000 91 D11 -0.00126 0.00126 0.000001000.00000 92 D12 -0.12032 0.12032 0.000001000.00000 93 D13 -0.15415 0.15415 0.000001000.00000 94 D14 0.11979 -0.11979 0.000001000.00000 95 D15 0.00073 -0.00073 0.000001000.00000 96 D16 -0.03311 0.03311 0.000001000.00000 97 D17 0.13143 -0.13143 0.000001000.00000 98 D18 -0.02146 0.02146 0.000001000.00000 99 D19 0.15834 -0.15834 0.000001000.00000 100 D20 0.03928 -0.03928 0.000001000.00000 101 D21 0.00544 -0.00544 0.000001000.00000 102 D22 0.01677 -0.01677 0.000001000.00000 103 D23 0.02967 -0.02967 0.000001000.00000 104 D24 0.03290 -0.03290 0.000001000.00000 105 D25 -0.00700 0.00700 0.000001000.00000 106 D26 0.00589 -0.00589 0.000001000.00000 107 D27 0.00912 -0.00912 0.000001000.00000 108 D28 0.01457 -0.01457 0.000001000.00000 109 D29 0.02746 -0.02746 0.000001000.00000 110 D30 0.03070 -0.03070 0.000001000.00000 111 D31 0.16490 -0.16490 0.000001000.00000 112 D32 0.03111 -0.03111 0.000001000.00000 113 D33 0.00350 -0.00350 0.000001000.00000 114 D34 -0.00101 0.00101 0.000001000.00000 115 D35 0.04197 -0.04197 0.000001000.00000 116 D36 0.03746 -0.03746 0.000001000.00000 117 D37 0.15120 -0.15120 0.000001000.00000 118 D38 0.14669 -0.14669 0.000001000.00000 119 D39 0.01075 -0.01075 0.000001000.00000 120 D40 -0.00748 0.00748 0.000001000.00000 121 D41 -0.00610 0.00610 0.000001000.00000 122 D42 -0.02035 0.02035 0.000001000.00000 123 D43 -0.03857 0.03857 0.000001000.00000 124 D44 -0.03719 0.03719 0.000001000.00000 125 D45 -0.00942 0.00942 0.000001000.00000 126 D46 -0.02765 0.02765 0.000001000.00000 127 D47 -0.02627 0.02627 0.000001000.00000 128 D48 -0.00468 0.00468 0.000001000.00000 129 D49 -0.00110 0.00110 0.000001000.00000 130 D50 0.00176 -0.00176 0.000001000.00000 131 D51 -0.09179 0.09179 0.000001000.00000 132 D52 0.03937 -0.03937 0.000001000.00000 133 D53 0.00085 -0.00085 0.000001000.00000 134 D54 -0.09270 0.09270 0.000001000.00000 135 D55 0.03846 -0.03846 0.000001000.00000 136 D56 0.00515 -0.00515 0.000001000.00000 137 D57 -0.08839 0.08839 0.000001000.00000 138 D58 0.04276 -0.04276 0.000001000.00000 139 D59 -0.06097 0.06097 0.000001000.00000 140 D60 -0.06659 0.06659 0.000001000.00000 141 D61 -0.06211 0.06211 0.000001000.00000 142 D62 -0.05914 0.05914 0.000001000.00000 143 D63 -0.06476 0.06476 0.000001000.00000 144 D64 -0.06028 0.06028 0.000001000.00000 145 D65 -0.06512 0.06512 0.000001000.00000 146 D66 -0.07075 0.07075 0.000001000.00000 147 D67 -0.06626 0.06626 0.000001000.00000 148 D68 0.03336 -0.03336 0.000001000.00000 149 D69 0.03402 -0.03402 0.000001000.00000 150 D70 0.13539 -0.13539 0.000001000.00000 151 D71 0.13605 -0.13605 0.000001000.00000 152 D72 -0.00164 0.00164 0.000001000.00000 153 D73 -0.00099 0.00099 0.000001000.00000 154 D74 0.09473 -0.09473 0.000001000.00000 155 D75 0.10002 -0.10002 0.000001000.00000 156 D76 0.09900 -0.09900 0.000001000.00000 157 D77 0.17845 -0.17845 0.000001000.00000 158 D78 0.18375 -0.18375 0.000001000.00000 159 D79 0.18273 -0.18273 0.000001000.00000 160 D80 0.03488 -0.03488 0.000001000.00000 161 D81 0.04017 -0.04017 0.000001000.00000 162 D82 0.03915 -0.03915 0.000001000.00000 163 D83 -0.03288 0.03288 0.000001000.00000 164 D84 -0.03202 0.03202 0.000001000.00000 165 D85 -0.14488 0.14488 0.000001000.00000 166 D86 -0.14402 0.14402 0.000001000.00000 167 D87 0.00168 -0.00168 0.000001000.00000 168 D88 0.00254 -0.00254 0.000001000.00000 169 D89 -0.00087 0.00087 0.000001000.00000 170 D90 -0.07660 0.07660 0.000001000.00000 171 D91 0.00619 -0.00619 0.000001000.00000 172 D92 -0.06955 0.06955 0.000001000.00000 173 D93 0.00434 -0.00434 0.000001000.00000 174 D94 -0.07140 0.07140 0.000001000.00000 175 D95 -0.01651 0.01651 0.000001000.00000 176 D96 -0.01883 0.01883 0.000001000.00000 177 D97 -0.01658 0.01658 0.000001000.00000 178 D98 -0.01890 0.01890 0.000001000.00000 RFO step: Lambda0=4.515772371D-02 Lambda=-1.09524477D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.028 Iteration 1 RMS(Cart)= 0.02505014 RMS(Int)= 0.00086255 Iteration 2 RMS(Cart)= 0.00080371 RMS(Int)= 0.00051699 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00051699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80735 0.00251 0.00000 0.00009 0.00052 2.80788 R2 2.70756 -0.02340 0.00000 -0.00117 -0.00182 2.70574 R3 2.30190 0.00098 0.00000 -0.00039 -0.00039 2.30152 R4 2.68999 -0.02884 0.00000 -0.02302 -0.02250 2.66749 R5 4.09661 0.00648 0.00000 0.14774 0.14780 4.24441 R6 4.37811 0.00544 0.00000 -0.10391 -0.10435 4.27376 R7 2.12971 -0.01826 0.00000 -0.00143 -0.00238 2.12734 R8 2.83133 -0.00304 0.00000 -0.00175 -0.00162 2.82971 R9 4.20454 0.00433 0.00000 0.16922 0.16868 4.37322 R10 2.08986 -0.01176 0.00000 -0.00423 -0.00423 2.08563 R11 2.72027 -0.02566 0.00000 -0.00217 -0.00300 2.71727 R12 2.30190 0.00030 0.00000 -0.00040 -0.00040 2.30151 R13 2.84573 -0.01359 0.00000 -0.00608 -0.00640 2.83933 R14 2.85669 -0.00081 0.00000 -0.00127 -0.00125 2.85544 R15 2.12163 -0.00028 0.00000 0.00080 0.00080 2.12243 R16 2.11902 0.00139 0.00000 0.00055 0.00055 2.11958 R17 2.67695 -0.03138 0.00000 -0.01959 -0.01946 2.65749 R18 2.09627 -0.00422 0.00000 -0.00235 -0.00235 2.09392 R19 2.86132 -0.01616 0.00000 -0.00818 -0.00815 2.85317 R20 2.69527 -0.03824 0.00000 -0.02073 -0.02047 2.67480 R21 2.09626 -0.00505 0.00000 -0.00238 -0.00238 2.09388 R22 2.11900 0.00235 0.00000 0.00060 0.00060 2.11959 R23 2.09307 0.00525 0.00000 0.00033 0.00087 2.09394 R24 3.84489 -0.00329 0.00000 -0.08001 -0.07880 3.76608 R25 2.63466 -0.00207 0.00000 0.01371 0.01413 2.64879 R26 2.07251 0.00108 0.00000 0.00078 0.00078 2.07329 R27 2.07255 0.00109 0.00000 0.00077 0.00077 2.07332 A1 1.83874 0.01485 0.00000 0.00124 0.00215 1.84089 A2 2.32376 0.00612 0.00000 0.00174 0.00125 2.32502 A3 2.09036 -0.01860 0.00000 -0.00106 -0.00144 2.08892 A4 1.93170 -0.00976 0.00000 -0.00046 -0.00151 1.93020 A5 1.54791 0.00855 0.00000 -0.04752 -0.04745 1.50046 A6 2.47850 0.00665 0.00000 -0.04073 -0.04252 2.43598 A7 1.99207 0.00709 0.00000 0.00718 0.00708 1.99915 A8 1.78792 0.00249 0.00000 -0.00748 -0.00752 1.78040 A9 1.61841 0.00496 0.00000 -0.00942 -0.00958 1.60883 A10 2.29970 0.00076 0.00000 0.01619 0.01508 2.31478 A11 1.66812 -0.00410 0.00000 -0.01350 -0.01317 1.65495 A12 1.84961 -0.00356 0.00000 0.00549 0.00558 1.85519 A13 1.94793 -0.00095 0.00000 -0.00381 -0.00386 1.94407 A14 2.22298 0.00210 0.00000 0.01904 0.01834 2.24132 A15 1.51711 0.01022 0.00000 -0.04891 -0.04921 1.46790 A16 2.09895 -0.00002 0.00000 0.00877 0.00690 2.10586 A17 1.66577 -0.00467 0.00000 -0.01886 -0.01852 1.64725 A18 1.87480 0.01399 0.00000 -0.00164 -0.00120 1.87360 A19 2.35695 -0.00076 0.00000 0.00134 0.00112 2.35807 A20 2.05140 -0.01321 0.00000 0.00030 0.00008 2.05148 A21 1.92977 -0.01554 0.00000 -0.00461 -0.00501 1.92477 A22 1.94782 -0.00037 0.00000 0.00438 0.00451 1.95233 A23 1.90089 -0.00078 0.00000 -0.00117 -0.00120 1.89969 A24 1.90670 -0.00025 0.00000 -0.00007 -0.00012 1.90658 A25 1.94541 0.00054 0.00000 -0.00159 -0.00175 1.94366 A26 1.89228 0.00095 0.00000 -0.00048 -0.00040 1.89187 A27 1.86876 -0.00008 0.00000 -0.00127 -0.00126 1.86750 A28 1.61119 0.00447 0.00000 -0.02922 -0.02919 1.58200 A29 1.65766 -0.00189 0.00000 -0.02141 -0.02093 1.63673 A30 1.88721 -0.00339 0.00000 -0.00548 -0.00557 1.88164 A31 2.14141 -0.00554 0.00000 0.01372 0.01259 2.15400 A32 1.95518 0.00319 0.00000 0.00458 0.00403 1.95921 A33 2.07831 0.00243 0.00000 0.00968 0.00944 2.08775 A34 1.53784 0.00312 0.00000 -0.03874 -0.03865 1.49919 A35 1.76506 -0.00209 0.00000 -0.01316 -0.01293 1.75213 A36 1.82894 -0.00145 0.00000 -0.01023 -0.01005 1.81889 A37 2.13376 -0.00073 0.00000 0.01485 0.01344 2.14720 A38 1.98423 0.00058 0.00000 0.00424 0.00372 1.98795 A39 2.06424 0.00041 0.00000 0.01017 0.00984 2.07407 A40 1.99442 -0.00219 0.00000 0.00487 0.00399 1.99840 A41 1.90474 0.00483 0.00000 0.00001 -0.00023 1.90452 A42 1.93165 -0.00380 0.00000 -0.00390 -0.00329 1.92836 A43 1.87815 -0.00103 0.00000 -0.00020 0.00040 1.87855 A44 1.86839 0.00249 0.00000 -0.00113 -0.00080 1.86760 A45 1.88267 -0.00024 0.00000 0.00022 -0.00018 1.88249 A46 1.60616 -0.00192 0.00000 0.06301 0.06386 1.67002 A47 2.02887 -0.00677 0.00000 0.05922 0.05941 2.08828 A48 2.04248 0.00387 0.00000 0.00695 0.00642 2.04891 A49 2.10761 -0.00187 0.00000 0.00271 0.00297 2.11057 A50 2.13252 -0.00214 0.00000 -0.00970 -0.00943 2.12309 A51 2.05825 0.00243 0.00000 0.00575 0.00541 2.06366 A52 2.10468 -0.00240 0.00000 0.00308 0.00324 2.10793 A53 2.11651 -0.00024 0.00000 -0.00882 -0.00864 2.10787 D1 -0.01275 -0.00094 0.00000 -0.00050 -0.00033 -0.01308 D2 -1.80708 -0.00626 0.00000 0.02568 0.02556 -1.78152 D3 -2.18504 -0.00259 0.00000 0.07460 0.07334 -2.11171 D4 2.80891 -0.00574 0.00000 0.06162 0.06146 2.87037 D5 2.85570 0.00684 0.00000 0.00781 0.00827 2.86397 D6 1.06138 0.00152 0.00000 0.03399 0.03416 1.09553 D7 0.68341 0.00518 0.00000 0.08290 0.08194 0.76535 D8 -0.60582 0.00203 0.00000 0.06993 0.07006 -0.53576 D9 0.01636 0.00103 0.00000 -0.00053 -0.00072 0.01564 D10 -2.89649 -0.00924 0.00000 -0.00796 -0.00832 -2.90481 D11 0.00440 0.00030 0.00000 0.00121 0.00114 0.00554 D12 -1.61978 -0.00937 0.00000 0.05485 0.05496 -1.56482 D13 2.64721 -0.00310 0.00000 0.07166 0.07208 2.71930 D14 1.63345 0.00828 0.00000 -0.05392 -0.05394 1.57950 D15 0.00927 -0.00139 0.00000 -0.00028 -0.00012 0.00915 D16 -2.00693 0.00488 0.00000 0.01653 0.01700 -1.98992 D17 2.61302 0.00586 0.00000 -0.05969 -0.06106 2.55196 D18 -1.02735 0.00245 0.00000 0.01076 0.00988 -1.01747 D19 -2.74222 0.00531 0.00000 -0.07227 -0.07273 -2.81496 D20 1.91679 -0.00436 0.00000 -0.01863 -0.01891 1.89787 D21 -0.09941 0.00191 0.00000 -0.00182 -0.00179 -0.10120 D22 3.06615 -0.00546 0.00000 -0.00852 -0.00920 3.05695 D23 0.92761 -0.00519 0.00000 -0.01434 -0.01471 0.91290 D24 -1.22703 -0.00411 0.00000 -0.01558 -0.01595 -1.24299 D25 1.13066 0.00246 0.00000 0.00321 0.00273 1.13339 D26 -1.00788 0.00272 0.00000 -0.00262 -0.00278 -1.01066 D27 3.12067 0.00380 0.00000 -0.00386 -0.00402 3.11665 D28 -1.22517 0.00242 0.00000 -0.00615 -0.00569 -1.23086 D29 2.91947 0.00269 0.00000 -0.01198 -0.01120 2.90827 D30 0.76484 0.00376 0.00000 -0.01322 -0.01245 0.75239 D31 0.94961 -0.00622 0.00000 -0.07696 -0.07489 0.87471 D32 -1.30961 -0.00283 0.00000 -0.01465 -0.01432 -1.32393 D33 0.00567 0.00035 0.00000 -0.00148 -0.00153 0.00414 D34 -3.12667 -0.00233 0.00000 -0.00079 -0.00071 -3.12739 D35 1.95356 0.00209 0.00000 -0.01917 -0.01917 1.93439 D36 -1.17879 -0.00060 0.00000 -0.01847 -0.01835 -1.19714 D37 -2.68015 0.00262 0.00000 -0.06950 -0.06979 -2.74994 D38 0.47069 -0.00006 0.00000 -0.06880 -0.06897 0.40172 D39 -1.13597 0.00240 0.00000 -0.00477 -0.00471 -1.14068 D40 1.01259 -0.00281 0.00000 0.00301 0.00309 1.01569 D41 -3.12717 -0.00205 0.00000 0.00238 0.00264 -3.12454 D42 -2.98553 0.00224 0.00000 0.00894 0.00844 -2.97708 D43 -0.83696 -0.00297 0.00000 0.01672 0.01625 -0.82071 D44 1.30646 -0.00221 0.00000 0.01609 0.01579 1.32225 D45 1.20114 0.00141 0.00000 0.00386 0.00340 1.20454 D46 -2.93348 -0.00380 0.00000 0.01165 0.01120 -2.92228 D47 -0.79006 -0.00303 0.00000 0.01102 0.01075 -0.77931 D48 -0.01410 -0.00084 0.00000 0.00128 0.00144 -0.01266 D49 3.12013 0.00134 0.00000 0.00074 0.00079 3.12092 D50 1.02544 -0.00049 0.00000 -0.00044 -0.00024 1.02520 D51 -0.67482 -0.00047 0.00000 0.04250 0.04279 -0.63203 D52 2.95624 -0.00159 0.00000 -0.01863 -0.01855 2.93769 D53 -3.10257 -0.00060 0.00000 -0.00033 -0.00027 -3.10283 D54 1.48036 -0.00058 0.00000 0.04261 0.04277 1.52312 D55 -1.17177 -0.00170 0.00000 -0.01852 -0.01857 -1.19034 D56 -1.06688 -0.00128 0.00000 -0.00256 -0.00251 -1.06939 D57 -2.76714 -0.00125 0.00000 0.04038 0.04052 -2.72662 D58 0.86392 -0.00237 0.00000 -0.02074 -0.02082 0.84310 D59 0.24714 -0.00100 0.00000 0.02776 0.02780 0.27494 D60 2.35047 -0.00027 0.00000 0.03077 0.03082 2.38130 D61 -1.86345 0.00015 0.00000 0.02870 0.02849 -1.83496 D62 -1.88259 -0.00013 0.00000 0.02729 0.02738 -1.85520 D63 0.22074 0.00061 0.00000 0.03030 0.03041 0.25115 D64 2.29000 0.00102 0.00000 0.02823 0.02808 2.31808 D65 2.34794 -0.00092 0.00000 0.03006 0.03018 2.37813 D66 -1.83191 -0.00019 0.00000 0.03307 0.03320 -1.79871 D67 0.23735 0.00023 0.00000 0.03101 0.03087 0.26822 D68 -1.17727 0.00114 0.00000 -0.01512 -0.01517 -1.19244 D69 1.92883 -0.00331 0.00000 -0.01675 -0.01670 1.91213 D70 0.49777 0.00441 0.00000 -0.06203 -0.06237 0.43540 D71 -2.67931 -0.00004 0.00000 -0.06366 -0.06391 -2.74322 D72 3.11725 0.00558 0.00000 0.00196 0.00190 3.11916 D73 -0.05983 0.00113 0.00000 0.00033 0.00037 -0.05946 D74 -1.46674 0.00459 0.00000 -0.04298 -0.04291 -1.50965 D75 2.69838 0.00059 0.00000 -0.04601 -0.04550 2.65288 D76 0.67856 0.00013 0.00000 -0.04559 -0.04509 0.63347 D77 0.31317 0.00403 0.00000 -0.08183 -0.08219 0.23098 D78 -1.80490 0.00003 0.00000 -0.08485 -0.08478 -1.88967 D79 2.45847 -0.00043 0.00000 -0.08444 -0.08436 2.37410 D80 2.97801 0.00473 0.00000 -0.01487 -0.01505 2.96296 D81 0.85994 0.00074 0.00000 -0.01789 -0.01764 0.84230 D82 -1.15988 0.00027 0.00000 -0.01748 -0.01723 -1.17711 D83 1.12331 -0.00044 0.00000 0.01521 0.01517 1.13849 D84 -1.92665 0.00222 0.00000 0.01567 0.01551 -1.91114 D85 -0.53203 -0.00267 0.00000 0.06687 0.06729 -0.46474 D86 2.70119 -0.00001 0.00000 0.06733 0.06763 2.76881 D87 3.10698 -0.00344 0.00000 -0.00157 -0.00148 3.10550 D88 0.05701 -0.00078 0.00000 -0.00110 -0.00114 0.05587 D89 1.55598 -0.00386 0.00000 -0.00024 -0.00004 1.55593 D90 1.84919 -0.00686 0.00000 0.03435 0.03572 1.88491 D91 -0.62779 -0.00039 0.00000 -0.00305 -0.00236 -0.63016 D92 -0.33458 -0.00339 0.00000 0.03154 0.03340 -0.30118 D93 -2.64460 -0.00033 0.00000 -0.00236 -0.00233 -2.64693 D94 -2.35138 -0.00333 0.00000 0.03223 0.03343 -2.31795 D95 0.12254 -0.00192 0.00000 0.00706 0.00703 0.12957 D96 -3.11134 -0.00472 0.00000 0.00726 0.00735 -3.10398 D97 -2.98302 0.00259 0.00000 0.00843 0.00830 -2.97472 D98 0.06629 -0.00021 0.00000 0.00863 0.00862 0.07491 Item Value Threshold Converged? Maximum Force 0.038239 0.000450 NO RMS Force 0.006945 0.000300 NO Maximum Displacement 0.094386 0.001800 NO RMS Displacement 0.025137 0.001200 NO Predicted change in Energy= 5.473927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.808572 0.163216 -0.599971 2 6 0 0.736720 1.191800 -0.569273 3 6 0 0.144473 1.253628 0.710558 4 6 0 0.854502 0.238337 1.551566 5 8 0 1.851791 -0.383109 0.722815 6 8 0 0.760652 -0.145563 2.703567 7 8 0 2.398507 -0.399704 -1.504627 8 6 0 -2.407246 0.582785 -0.143670 9 6 0 -1.644369 -0.204291 0.883981 10 6 0 -0.542291 -0.338204 -1.602680 11 6 0 -1.664980 0.660838 -1.457509 12 1 0 -3.422595 0.120756 -0.274197 13 1 0 -2.568015 1.626394 0.234603 14 1 0 -2.386572 0.485565 -2.298142 15 1 0 -1.222560 1.667569 -1.593773 16 6 0 -0.870899 -1.337219 0.574393 17 6 0 -0.374085 -1.441534 -0.732131 18 1 0 -0.122921 -0.396601 -2.626621 19 1 0 -2.073414 -0.095005 1.899739 20 1 0 0.206080 -2.319087 -1.043667 21 1 0 -0.639337 -2.088240 1.339937 22 1 0 -0.389466 2.098303 1.179080 23 1 0 0.749847 1.906905 -1.438604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485865 0.000000 3 C 2.382375 1.411575 0.000000 4 C 2.354783 2.328288 1.497416 0.000000 5 O 1.431817 2.322329 2.365163 1.437918 0.000000 6 O 3.479488 3.535617 2.511872 1.217905 2.273848 7 O 1.217910 2.483809 3.566682 3.483011 2.293615 8 C 4.261146 3.230566 2.773266 3.692082 4.452318 9 C 3.776238 3.119391 2.314208 2.624109 3.504438 10 C 2.604496 2.246043 2.890785 3.497528 3.337899 11 C 3.612279 2.615157 2.885487 3.947257 4.267472 12 H 5.241473 4.305126 3.870028 4.651968 5.391388 13 H 4.689554 3.428755 2.779043 3.921061 4.879666 14 H 4.537281 3.639053 4.006043 5.038446 5.276788 15 H 3.526823 2.261578 2.711100 4.031136 4.361593 16 C 3.287856 3.207545 2.786038 2.532638 2.888839 17 C 2.712320 2.862666 3.100670 3.089768 2.862107 18 H 2.855061 2.737642 3.732495 4.337713 3.888238 19 H 4.624396 3.955849 2.855168 2.967328 4.107966 20 H 2.987754 3.582311 3.980628 3.700825 3.094646 21 H 3.850266 4.036988 3.489779 2.772959 3.081238 22 H 3.426508 2.268652 1.103666 2.268409 3.374732 23 H 2.205596 1.125737 2.326402 3.425812 3.336192 6 7 8 9 10 6 O 0.000000 7 O 4.522836 0.000000 8 C 4.321206 5.090456 0.000000 9 C 3.016367 4.699839 1.502510 0.000000 10 C 4.503169 2.943074 2.540667 2.723232 0.000000 11 C 4.883495 4.199868 1.511034 2.496287 1.509831 12 H 5.141747 5.972442 1.123140 2.146886 3.204944 13 H 4.507288 5.638824 1.121632 2.150865 3.367316 14 H 5.943099 4.930552 2.156764 3.339562 2.136267 15 H 5.068304 4.170575 2.164033 3.133855 2.118011 16 C 2.935197 3.986260 2.561716 1.406281 2.417780 17 C 3.843330 3.060952 2.928804 2.399211 1.415446 18 H 5.408754 2.759797 3.513173 3.830943 1.108033 19 H 2.946290 5.628554 2.178614 1.108055 3.830199 20 H 4.367324 2.950127 4.007534 3.407691 2.190080 21 H 2.755621 4.491235 3.530009 2.183403 3.425060 22 H 2.946484 4.605987 2.849193 2.638902 3.701096 23 H 4.622804 2.835997 3.660244 3.947635 2.595583 11 12 13 14 15 11 C 0.000000 12 H 2.186579 0.000000 13 H 2.147328 1.804476 0.000000 14 H 1.121641 2.302777 2.783740 0.000000 15 H 1.108066 2.995675 2.270441 1.802275 0.000000 16 C 2.958280 3.058913 3.432006 3.724413 3.722010 17 C 2.571488 3.455990 3.893596 3.196279 3.335995 18 H 2.205209 4.085268 4.272892 2.451577 2.556713 19 H 3.465434 2.567652 2.445511 4.249391 4.004403 20 H 3.542892 4.439843 4.989630 4.020152 4.270487 21 H 4.054020 3.902771 4.328980 4.786743 4.801344 22 H 3.262644 3.901613 2.420911 4.322086 2.927165 23 H 2.717431 4.685664 3.726462 3.549104 1.992925 16 17 18 19 20 16 C 0.000000 17 C 1.401681 0.000000 18 H 3.419170 2.178087 0.000000 19 H 2.178458 3.409926 4.937947 0.000000 20 H 2.177629 1.097153 2.511959 4.336620 0.000000 21 H 1.097138 2.186790 4.343030 2.518520 2.539604 22 H 3.521397 4.022861 4.558394 2.857557 4.980825 23 H 4.147688 3.601996 2.734821 4.808636 4.279096 21 22 23 21 H 0.000000 22 H 4.197077 0.000000 23 H 5.060761 2.861283 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 1.555353 -1.004593 -0.301657 2 6 0 0.427193 -0.738900 -1.231419 3 6 0 0.131237 0.640720 -1.271478 4 6 0 1.100812 1.305516 -0.343994 5 8 0 1.941691 0.277106 0.206371 6 8 0 1.301191 2.450788 0.018623 7 8 0 1.978586 -2.016107 0.228454 8 6 0 -2.473724 0.381387 -0.356096 9 6 0 -1.432351 1.215403 0.334913 10 6 0 -0.903258 -1.454215 0.430788 11 6 0 -2.052589 -1.065467 -0.467823 12 1 0 -3.445755 0.483016 0.197320 13 1 0 -2.641670 0.782031 -1.390184 14 1 0 -2.923771 -1.722748 -0.208782 15 1 0 -1.746088 -1.301082 -1.506261 16 6 0 -0.646218 0.745017 1.401852 17 6 0 -0.444918 -0.639113 1.493342 18 1 0 -0.718517 -2.545780 0.476567 19 1 0 -1.632984 2.300959 0.239520 20 1 0 0.129662 -1.069144 2.323207 21 1 0 -0.182145 1.442255 2.110518 22 1 0 -0.360543 1.213547 -2.076524 23 1 0 0.180846 -1.591882 -1.923532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1941246 0.9772293 0.7260164 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.6287167546 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.002128 0.001394 -0.011966 Ang= 1.40 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) = -0.256739436451E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033327170 -0.012244638 0.035468627 2 6 0.003231703 0.023064738 0.009489931 3 6 0.033636922 0.004659608 -0.017235350 4 6 0.014540777 0.005234248 -0.029679839 5 8 0.003845434 0.003499564 0.001359127 6 8 0.006253552 -0.000922957 0.001164478 7 8 0.014880506 0.002200389 0.006799645 8 6 0.017480367 -0.004869479 0.009070162 9 6 -0.008731186 -0.026785978 -0.006956745 10 6 -0.019544560 -0.034670675 0.011256067 11 6 0.006574535 -0.021342185 -0.006018043 12 1 0.001221820 -0.001797068 -0.000021478 13 1 -0.002207050 0.000481239 0.001949189 14 1 -0.000938820 -0.000230159 -0.002056037 15 1 -0.005615866 0.011628568 -0.004589452 16 6 -0.034550144 0.031162391 0.005095374 17 6 -0.006562547 0.035392807 -0.034975136 18 1 0.003764302 0.002465367 0.006377865 19 1 0.009716384 0.001884781 -0.000074515 20 1 0.003727780 0.001206702 -0.000041048 21 1 0.002747768 0.000667594 0.001394595 22 1 -0.001567603 -0.010948403 -0.007992316 23 1 -0.008576902 -0.009736455 0.020214896 ------------------------------------------------------------------- Cartesian Forces: Max 0.035468627 RMS 0.014952517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046715058 RMS 0.007701114 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02183 0.00847 0.01005 0.01105 0.01179 Eigenvalues --- 0.01271 0.01878 0.01966 0.02066 0.02309 Eigenvalues --- 0.02884 0.02997 0.03045 0.03219 0.03316 Eigenvalues --- 0.03853 0.03962 0.04580 0.05055 0.05245 Eigenvalues --- 0.05477 0.06110 0.06592 0.06852 0.07158 Eigenvalues --- 0.07527 0.07796 0.08330 0.08739 0.09813 Eigenvalues --- 0.10621 0.10773 0.11485 0.14396 0.15910 Eigenvalues --- 0.15980 0.17788 0.20162 0.23979 0.24999 Eigenvalues --- 0.25271 0.27284 0.28212 0.29027 0.30263 Eigenvalues --- 0.31222 0.31290 0.31428 0.31430 0.32132 Eigenvalues --- 0.32673 0.32675 0.33034 0.34044 0.34046 Eigenvalues --- 0.34224 0.36411 0.37760 0.39272 0.39855 Eigenvalues --- 0.43201 0.96224 0.962241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R5 R6 D78 D79 1 0.36842 0.31902 -0.23433 -0.18578 -0.18564 D77 D7 R24 D31 D3 1 -0.17999 0.17994 -0.16835 -0.15607 0.15395 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00177 0.00177 0.00842 -0.02183 2 R2 0.00433 -0.00433 -0.00225 0.00847 3 R3 0.00088 -0.00088 -0.00222 0.01005 4 R4 0.04479 -0.04479 -0.00324 0.01105 5 R5 -0.31902 0.31902 -0.00476 0.01179 6 R6 0.23433 -0.23433 0.00269 0.01271 7 R7 0.00321 -0.00321 0.00364 0.01878 8 R8 0.00247 -0.00247 0.00117 0.01966 9 R9 -0.36842 0.36842 -0.00076 0.02066 10 R10 0.00815 -0.00815 -0.00312 0.02309 11 R11 0.00667 -0.00667 -0.00043 0.02884 12 R12 0.00088 -0.00088 0.00246 0.02997 13 R13 0.01185 -0.01185 -0.00015 0.03045 14 R14 0.00166 -0.00166 -0.00011 0.03219 15 R15 -0.00177 0.00177 0.00257 0.03316 16 R16 -0.00107 0.00107 0.00045 0.03853 17 R17 0.04012 -0.04012 0.00724 0.03962 18 R18 0.00474 -0.00474 0.00499 0.04580 19 R19 0.01654 -0.01654 0.00468 0.05055 20 R20 0.04297 -0.04297 -0.00230 0.05245 21 R21 0.00473 -0.00473 -0.00158 0.05477 22 R22 -0.00107 0.00107 0.00372 0.06110 23 R23 -0.00185 0.00185 0.00326 0.06592 24 R24 0.16835 -0.16835 0.00659 0.06852 25 R25 -0.03004 0.03004 0.00379 0.07158 26 R26 -0.00160 0.00160 0.00407 0.07527 27 R27 -0.00159 0.00159 0.00325 0.07796 28 A1 -0.00499 0.00499 0.00110 0.08330 29 A2 -0.00415 0.00415 0.00156 0.08739 30 A3 0.00335 -0.00335 0.00254 0.09813 31 A4 0.00386 -0.00386 -0.00392 0.10621 32 A5 0.10271 -0.10271 -0.00893 0.10773 33 A6 0.09540 -0.09540 -0.00311 0.11485 34 A7 -0.01619 0.01619 -0.00282 0.14396 35 A8 0.01401 -0.01401 -0.00061 0.15910 36 A9 0.02040 -0.02040 -0.00001 0.15980 37 A10 -0.02464 0.02464 -0.00312 0.17788 38 A11 0.02062 -0.02062 0.01430 0.20162 39 A12 -0.01129 0.01129 0.00890 0.23979 40 A13 0.01007 -0.01007 -0.00414 0.24999 41 A14 -0.03448 0.03448 0.00467 0.25271 42 A15 0.10565 -0.10565 0.00648 0.27284 43 A16 -0.01396 0.01396 -0.01065 0.28212 44 A17 0.03476 -0.03476 -0.00752 0.29027 45 A18 0.00227 -0.00227 -0.00595 0.30263 46 A19 -0.00148 0.00148 -0.00225 0.31222 47 A20 -0.00076 0.00076 -0.00015 0.31290 48 A21 0.01009 -0.01009 0.00080 0.31428 49 A22 -0.00983 0.00983 0.00108 0.31430 50 A23 0.00260 -0.00260 -0.00285 0.32132 51 A24 -0.00011 0.00011 -0.00300 0.32673 52 A25 0.00489 -0.00489 -0.00064 0.32675 53 A26 0.00031 -0.00031 -0.00574 0.33034 54 A27 0.00259 -0.00259 0.00098 0.34044 55 A28 0.06463 -0.06463 0.00066 0.34046 56 A29 0.04439 -0.04439 -0.00538 0.34224 57 A30 0.00920 -0.00920 0.00216 0.36411 58 A31 -0.02271 0.02271 -0.01107 0.37760 59 A32 -0.01065 0.01065 -0.01173 0.39272 60 A33 -0.01829 0.01829 -0.03505 0.39855 61 A34 0.08534 -0.08534 0.00569 0.43201 62 A35 0.02759 -0.02759 0.00049 0.96224 63 A36 0.01897 -0.01897 0.00055 0.96224 64 A37 -0.02439 0.02439 0.000001000.00000 65 A38 -0.00853 0.00853 0.000001000.00000 66 A39 -0.02051 0.02051 0.000001000.00000 67 A40 -0.00883 0.00883 0.000001000.00000 68 A41 0.00071 -0.00071 0.000001000.00000 69 A42 0.00848 -0.00848 0.000001000.00000 70 A43 -0.00128 0.00128 0.000001000.00000 71 A44 0.00079 -0.00079 0.000001000.00000 72 A45 0.00032 -0.00032 0.000001000.00000 73 A46 -0.14165 0.14165 0.000001000.00000 74 A47 -0.13403 0.13403 0.000001000.00000 75 A48 -0.01505 0.01505 0.000001000.00000 76 A49 -0.00636 0.00636 0.000001000.00000 77 A50 0.02132 -0.02132 0.000001000.00000 78 A51 -0.01195 0.01195 0.000001000.00000 79 A52 -0.00746 0.00746 0.000001000.00000 80 A53 0.01873 -0.01873 0.000001000.00000 81 D1 -0.00221 0.00221 0.000001000.00000 82 D2 -0.05510 0.05510 0.000001000.00000 83 D3 -0.15395 0.15395 0.000001000.00000 84 D4 -0.12502 0.12502 0.000001000.00000 85 D5 -0.02819 0.02819 0.000001000.00000 86 D6 -0.08108 0.08108 0.000001000.00000 87 D7 -0.17994 0.17994 0.000001000.00000 88 D8 -0.15101 0.15101 0.000001000.00000 89 D9 0.00431 -0.00431 0.000001000.00000 90 D10 0.02718 -0.02718 0.000001000.00000 91 D11 -0.00053 0.00053 0.000001000.00000 92 D12 -0.11664 0.11664 0.000001000.00000 93 D13 -0.15211 0.15211 0.000001000.00000 94 D14 0.11747 -0.11747 0.000001000.00000 95 D15 0.00136 -0.00136 0.000001000.00000 96 D16 -0.03411 0.03411 0.000001000.00000 97 D17 0.13466 -0.13466 0.000001000.00000 98 D18 -0.01692 0.01692 0.000001000.00000 99 D19 0.14911 -0.14911 0.000001000.00000 100 D20 0.03299 -0.03299 0.000001000.00000 101 D21 -0.00248 0.00248 0.000001000.00000 102 D22 0.01939 -0.01939 0.000001000.00000 103 D23 0.02862 -0.02862 0.000001000.00000 104 D24 0.03213 -0.03213 0.000001000.00000 105 D25 -0.00522 0.00522 0.000001000.00000 106 D26 0.00400 -0.00400 0.000001000.00000 107 D27 0.00751 -0.00751 0.000001000.00000 108 D28 0.00856 -0.00856 0.000001000.00000 109 D29 0.01778 -0.01778 0.000001000.00000 110 D30 0.02129 -0.02129 0.000001000.00000 111 D31 0.15607 -0.15607 0.000001000.00000 112 D32 0.03325 -0.03325 0.000001000.00000 113 D33 0.00312 -0.00312 0.000001000.00000 114 D34 0.00037 -0.00037 0.000001000.00000 115 D35 0.04251 -0.04251 0.000001000.00000 116 D36 0.03976 -0.03976 0.000001000.00000 117 D37 0.14658 -0.14658 0.000001000.00000 118 D38 0.14383 -0.14383 0.000001000.00000 119 D39 0.00884 -0.00884 0.000001000.00000 120 D40 -0.00582 0.00582 0.000001000.00000 121 D41 -0.00426 0.00426 0.000001000.00000 122 D42 -0.01894 0.01894 0.000001000.00000 123 D43 -0.03360 0.03360 0.000001000.00000 124 D44 -0.03204 0.03204 0.000001000.00000 125 D45 -0.00529 0.00529 0.000001000.00000 126 D46 -0.01995 0.01995 0.000001000.00000 127 D47 -0.01838 0.01838 0.000001000.00000 128 D48 -0.00475 0.00475 0.000001000.00000 129 D49 -0.00257 0.00257 0.000001000.00000 130 D50 -0.00078 0.00078 0.000001000.00000 131 D51 -0.09535 0.09535 0.000001000.00000 132 D52 0.03592 -0.03592 0.000001000.00000 133 D53 0.00065 -0.00065 0.000001000.00000 134 D54 -0.09393 0.09393 0.000001000.00000 135 D55 0.03734 -0.03734 0.000001000.00000 136 D56 0.00514 -0.00514 0.000001000.00000 137 D57 -0.08943 0.08943 0.000001000.00000 138 D58 0.04183 -0.04183 0.000001000.00000 139 D59 -0.05961 0.05961 0.000001000.00000 140 D60 -0.06669 0.06669 0.000001000.00000 141 D61 -0.06080 0.06080 0.000001000.00000 142 D62 -0.05948 0.05948 0.000001000.00000 143 D63 -0.06656 0.06656 0.000001000.00000 144 D64 -0.06067 0.06067 0.000001000.00000 145 D65 -0.06565 0.06565 0.000001000.00000 146 D66 -0.07273 0.07273 0.000001000.00000 147 D67 -0.06684 0.06684 0.000001000.00000 148 D68 0.03081 -0.03081 0.000001000.00000 149 D69 0.02885 -0.02885 0.000001000.00000 150 D70 0.13568 -0.13568 0.000001000.00000 151 D71 0.13371 -0.13371 0.000001000.00000 152 D72 -0.00308 0.00308 0.000001000.00000 153 D73 -0.00505 0.00505 0.000001000.00000 154 D74 0.09277 -0.09277 0.000001000.00000 155 D75 0.09856 -0.09856 0.000001000.00000 156 D76 0.09842 -0.09842 0.000001000.00000 157 D77 0.17999 -0.17999 0.000001000.00000 158 D78 0.18578 -0.18578 0.000001000.00000 159 D79 0.18564 -0.18564 0.000001000.00000 160 D80 0.03487 -0.03487 0.000001000.00000 161 D81 0.04066 -0.04066 0.000001000.00000 162 D82 0.04051 -0.04051 0.000001000.00000 163 D83 -0.03316 0.03316 0.000001000.00000 164 D84 -0.02587 0.02587 0.000001000.00000 165 D85 -0.14955 0.14955 0.000001000.00000 166 D86 -0.14226 0.14226 0.000001000.00000 167 D87 -0.00024 0.00024 0.000001000.00000 168 D88 0.00705 -0.00705 0.000001000.00000 169 D89 -0.00214 0.00214 0.000001000.00000 170 D90 -0.08139 0.08139 0.000001000.00000 171 D91 0.00290 -0.00290 0.000001000.00000 172 D92 -0.07635 0.07635 0.000001000.00000 173 D93 0.00382 -0.00382 0.000001000.00000 174 D94 -0.07543 0.07543 0.000001000.00000 175 D95 -0.01293 0.01293 0.000001000.00000 176 D96 -0.02165 0.02165 0.000001000.00000 177 D97 -0.01031 0.01031 0.000001000.00000 178 D98 -0.01904 0.01904 0.000001000.00000 RFO step: Lambda0=2.870843620D-03 Lambda=-1.35152068D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06109002 RMS(Int)= 0.00213792 Iteration 2 RMS(Cart)= 0.00217377 RMS(Int)= 0.00083774 Iteration 3 RMS(Cart)= 0.00000771 RMS(Int)= 0.00083773 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80788 0.00399 0.00000 0.00654 0.00755 2.81543 R2 2.70574 -0.02292 0.00000 -0.02565 -0.02599 2.67975 R3 2.30152 0.00114 0.00000 0.00086 0.00086 2.30238 R4 2.66749 -0.03596 0.00000 -0.03987 -0.03976 2.62773 R5 4.24441 0.01645 0.00000 0.00664 0.00686 4.25126 R6 4.27376 0.00693 0.00000 0.17484 0.17408 4.44784 R7 2.12734 -0.01788 0.00000 -0.03132 -0.03206 2.09528 R8 2.82971 -0.00168 0.00000 -0.00211 -0.00254 2.82716 R9 4.37322 0.01459 0.00000 -0.03377 -0.03438 4.33884 R10 2.08563 -0.01101 0.00000 -0.01342 -0.01342 2.07221 R11 2.71727 -0.02453 0.00000 -0.02820 -0.02945 2.68783 R12 2.30151 0.00091 0.00000 0.00080 0.00080 2.30230 R13 2.83933 -0.01375 0.00000 -0.01526 -0.01561 2.82372 R14 2.85544 -0.00064 0.00000 0.01050 0.01055 2.86599 R15 2.12243 -0.00036 0.00000 -0.00112 -0.00112 2.12131 R16 2.11958 0.00142 0.00000 0.00187 0.00187 2.12145 R17 2.65749 -0.03967 0.00000 -0.03366 -0.03306 2.62443 R18 2.09392 -0.00364 0.00000 -0.00377 -0.00377 2.09015 R19 2.85317 -0.01575 0.00000 -0.01660 -0.01734 2.83583 R20 2.67480 -0.04672 0.00000 -0.04532 -0.04509 2.62972 R21 2.09388 -0.00460 0.00000 -0.00523 -0.00523 2.08865 R22 2.11959 0.00218 0.00000 0.00296 0.00296 2.12255 R23 2.09394 0.00615 0.00000 0.01204 0.01216 2.10610 R24 3.76608 -0.00226 0.00000 0.08635 0.08821 3.85429 R25 2.64879 0.00885 0.00000 0.00469 0.00559 2.65438 R26 2.07329 0.00110 0.00000 0.00109 0.00109 2.07438 R27 2.07332 0.00102 0.00000 0.00095 0.00095 2.07427 A1 1.84089 0.01394 0.00000 0.03317 0.03198 1.87287 A2 2.32502 0.00621 0.00000 0.02248 0.01839 2.34341 A3 2.08892 -0.01777 0.00000 -0.02282 -0.02725 2.06167 A4 1.93020 -0.00833 0.00000 -0.02506 -0.02599 1.90421 A5 1.50046 0.00828 0.00000 0.07131 0.07133 1.57179 A6 2.43598 0.00530 0.00000 0.04487 0.04401 2.47998 A7 1.99915 0.00625 0.00000 0.03517 0.03533 2.03448 A8 1.78040 0.00208 0.00000 0.01422 0.01487 1.79527 A9 1.60883 0.00466 0.00000 0.02600 0.02627 1.63510 A10 2.31478 0.00092 0.00000 -0.02673 -0.02794 2.28684 A11 1.65495 -0.00463 0.00000 -0.01261 -0.01317 1.64178 A12 1.85519 -0.00255 0.00000 0.00327 0.00355 1.85875 A13 1.94407 0.00018 0.00000 -0.00484 -0.00602 1.93805 A14 2.24132 0.00196 0.00000 -0.01992 -0.02059 2.22073 A15 1.46790 0.00988 0.00000 0.08861 0.08800 1.55591 A16 2.10586 -0.00045 0.00000 -0.00870 -0.01016 2.09570 A17 1.64725 -0.00587 0.00000 -0.00886 -0.00839 1.63886 A18 1.87360 0.01313 0.00000 0.02069 0.02013 1.89373 A19 2.35807 -0.00069 0.00000 0.00084 0.00026 2.35833 A20 2.05148 -0.01241 0.00000 -0.02100 -0.02161 2.02987 A21 1.92477 -0.01622 0.00000 -0.03319 -0.03314 1.89163 A22 1.95233 -0.00014 0.00000 0.00971 0.00945 1.96178 A23 1.89969 -0.00119 0.00000 -0.01329 -0.01298 1.88671 A24 1.90658 -0.00006 0.00000 0.00083 0.00050 1.90709 A25 1.94366 0.00067 0.00000 -0.00839 -0.00878 1.93488 A26 1.89187 0.00078 0.00000 0.01121 0.01169 1.90357 A27 1.86750 -0.00004 0.00000 -0.00020 -0.00022 1.86729 A28 1.58200 0.00289 0.00000 0.02127 0.02149 1.60349 A29 1.63673 -0.00189 0.00000 0.02838 0.02944 1.66617 A30 1.88164 -0.00249 0.00000 -0.02526 -0.02585 1.85579 A31 2.15400 -0.00507 0.00000 -0.03181 -0.03262 2.12138 A32 1.95921 0.00298 0.00000 0.01946 0.01953 1.97874 A33 2.08775 0.00242 0.00000 -0.00068 -0.00040 2.08735 A34 1.49919 0.00153 0.00000 0.03554 0.03550 1.53469 A35 1.75213 -0.00132 0.00000 0.00859 0.00887 1.76100 A36 1.81889 -0.00141 0.00000 -0.01213 -0.01211 1.80678 A37 2.14720 -0.00051 0.00000 -0.01627 -0.01741 2.12979 A38 1.98795 0.00057 0.00000 0.00833 0.00840 1.99635 A39 2.07407 0.00044 0.00000 -0.00518 -0.00478 2.06929 A40 1.99840 -0.00179 0.00000 -0.00691 -0.00780 1.99060 A41 1.90452 0.00488 0.00000 0.01076 0.01012 1.91464 A42 1.92836 -0.00470 0.00000 -0.00697 -0.00526 1.92310 A43 1.87855 -0.00179 0.00000 -0.00175 -0.00084 1.87771 A44 1.86760 0.00345 0.00000 0.00396 0.00314 1.87073 A45 1.88249 0.00004 0.00000 0.00125 0.00098 1.88347 A46 1.67002 -0.00020 0.00000 -0.04492 -0.04445 1.62557 A47 2.08828 -0.00533 0.00000 -0.04912 -0.05022 2.03806 A48 2.04891 0.00378 0.00000 0.00829 0.00772 2.05663 A49 2.11057 -0.00177 0.00000 -0.00864 -0.00875 2.10182 A50 2.12309 -0.00215 0.00000 -0.00099 -0.00105 2.12205 A51 2.06366 0.00221 0.00000 0.00206 0.00124 2.06490 A52 2.10793 -0.00224 0.00000 -0.00936 -0.00909 2.09883 A53 2.10787 -0.00018 0.00000 0.00486 0.00502 2.11290 D1 -0.01308 -0.00157 0.00000 -0.05530 -0.05583 -0.06891 D2 -1.78152 -0.00682 0.00000 -0.09673 -0.09634 -1.87787 D3 -2.11171 -0.00325 0.00000 -0.11552 -0.11692 -2.22863 D4 2.87037 -0.00520 0.00000 -0.11367 -0.11572 2.75465 D5 2.86397 0.00679 0.00000 0.09161 0.09252 2.95649 D6 1.09553 0.00154 0.00000 0.05018 0.05200 1.14753 D7 0.76535 0.00511 0.00000 0.03139 0.03143 0.79677 D8 -0.53576 0.00316 0.00000 0.03324 0.03262 -0.50314 D9 0.01564 0.00165 0.00000 0.06640 0.06584 0.08148 D10 -2.90481 -0.00888 0.00000 -0.06320 -0.06103 -2.96584 D11 0.00554 0.00067 0.00000 0.02280 0.02282 0.02836 D12 -1.56482 -0.00938 0.00000 -0.07569 -0.07508 -1.63989 D13 2.71930 -0.00230 0.00000 -0.04150 -0.04086 2.67844 D14 1.57950 0.00869 0.00000 0.10048 0.09989 1.67940 D15 0.00915 -0.00135 0.00000 0.00199 0.00199 0.01114 D16 -1.98992 0.00572 0.00000 0.03618 0.03621 -1.95371 D17 2.55196 0.00543 0.00000 0.08156 0.08054 2.63250 D18 -1.01747 0.00246 0.00000 0.01726 0.01686 -1.00061 D19 -2.81496 0.00458 0.00000 0.08280 0.08152 -2.73344 D20 1.89787 -0.00547 0.00000 -0.01569 -0.01638 1.88149 D21 -0.10120 0.00161 0.00000 0.01850 0.01783 -0.08336 D22 3.05695 -0.00435 0.00000 -0.01265 -0.01219 3.04476 D23 0.91290 -0.00405 0.00000 -0.00249 -0.00163 0.91126 D24 -1.24299 -0.00343 0.00000 0.00427 0.00460 -1.23838 D25 1.13339 0.00250 0.00000 -0.00139 -0.00201 1.13138 D26 -1.01066 0.00280 0.00000 0.00877 0.00854 -1.00211 D27 3.11665 0.00342 0.00000 0.01552 0.01478 3.13143 D28 -1.23086 0.00262 0.00000 0.02750 0.02826 -1.20261 D29 2.90827 0.00292 0.00000 0.03766 0.03881 2.94708 D30 0.75239 0.00354 0.00000 0.04441 0.04505 0.79743 D31 0.87471 -0.00631 0.00000 0.04991 0.05227 0.92698 D32 -1.32393 -0.00310 0.00000 0.01588 0.01587 -1.30806 D33 0.00414 0.00036 0.00000 0.01824 0.01768 0.02182 D34 -3.12739 -0.00325 0.00000 -0.05040 -0.05040 3.10540 D35 1.93439 0.00325 0.00000 0.03743 0.03734 1.97173 D36 -1.19714 -0.00036 0.00000 -0.03121 -0.03073 -1.22787 D37 -2.74994 0.00227 0.00000 0.08014 0.07931 -2.67063 D38 0.40172 -0.00133 0.00000 0.01150 0.01124 0.41296 D39 -1.14068 0.00201 0.00000 0.00713 0.00707 -1.13361 D40 1.01569 -0.00294 0.00000 -0.02133 -0.02110 0.99459 D41 -3.12454 -0.00181 0.00000 -0.01723 -0.01685 -3.14139 D42 -2.97708 0.00102 0.00000 -0.02986 -0.03053 -3.00762 D43 -0.82071 -0.00393 0.00000 -0.05832 -0.05870 -0.87942 D44 1.32225 -0.00280 0.00000 -0.05422 -0.05446 1.26779 D45 1.20454 0.00075 0.00000 -0.02428 -0.02490 1.17963 D46 -2.92228 -0.00419 0.00000 -0.05274 -0.05308 -2.97535 D47 -0.77931 -0.00306 0.00000 -0.04864 -0.04883 -0.82814 D48 -0.01266 -0.00126 0.00000 -0.05402 -0.05272 -0.06538 D49 3.12092 0.00166 0.00000 0.00071 0.00094 3.12186 D50 1.02520 -0.00067 0.00000 0.02255 0.02324 1.04844 D51 -0.63203 0.00003 0.00000 -0.02343 -0.02259 -0.65462 D52 2.93769 -0.00164 0.00000 0.00736 0.00789 2.94558 D53 -3.10283 -0.00076 0.00000 0.00904 0.00925 -3.09358 D54 1.52312 -0.00007 0.00000 -0.03694 -0.03657 1.48655 D55 -1.19034 -0.00173 0.00000 -0.00615 -0.00609 -1.19643 D56 -1.06939 -0.00151 0.00000 0.00182 0.00207 -1.06732 D57 -2.72662 -0.00082 0.00000 -0.04417 -0.04376 -2.77038 D58 0.84310 -0.00249 0.00000 -0.01338 -0.01328 0.82982 D59 0.27494 -0.00067 0.00000 -0.04424 -0.04423 0.23071 D60 2.38130 -0.00059 0.00000 -0.04322 -0.04318 2.33812 D61 -1.83496 -0.00036 0.00000 -0.03927 -0.03894 -1.87390 D62 -1.85520 0.00049 0.00000 -0.02796 -0.02788 -1.88308 D63 0.25115 0.00057 0.00000 -0.02695 -0.02682 0.22433 D64 2.31808 0.00080 0.00000 -0.02299 -0.02258 2.29550 D65 2.37813 -0.00032 0.00000 -0.02974 -0.02964 2.34848 D66 -1.79871 -0.00024 0.00000 -0.02873 -0.02859 -1.82729 D67 0.26822 -0.00001 0.00000 -0.02477 -0.02435 0.24387 D68 -1.19244 0.00180 0.00000 0.02208 0.02222 -1.17022 D69 1.91213 -0.00246 0.00000 -0.01837 -0.01825 1.89388 D70 0.43540 0.00350 0.00000 0.06322 0.06260 0.49799 D71 -2.74322 -0.00076 0.00000 0.02277 0.02212 -2.72110 D72 3.11916 0.00522 0.00000 0.03409 0.03413 -3.12989 D73 -0.05946 0.00096 0.00000 -0.00636 -0.00634 -0.06580 D74 -1.50965 0.00390 0.00000 0.06165 0.06146 -1.44819 D75 2.65288 0.00014 0.00000 0.05368 0.05424 2.70712 D76 0.63347 -0.00075 0.00000 0.05111 0.05195 0.68542 D77 0.23098 0.00330 0.00000 0.09428 0.09355 0.32453 D78 -1.88967 -0.00046 0.00000 0.08631 0.08633 -1.80334 D79 2.37410 -0.00135 0.00000 0.08373 0.08404 2.45814 D80 2.96296 0.00476 0.00000 0.05905 0.05837 3.02133 D81 0.84230 0.00100 0.00000 0.05108 0.05116 0.89346 D82 -1.17711 0.00011 0.00000 0.04850 0.04886 -1.12825 D83 1.13849 -0.00087 0.00000 -0.01486 -0.01516 1.12333 D84 -1.91114 0.00183 0.00000 0.01491 0.01436 -1.89679 D85 -0.46474 -0.00175 0.00000 -0.06018 -0.05988 -0.52462 D86 2.76881 0.00095 0.00000 -0.03041 -0.03036 2.73845 D87 3.10550 -0.00329 0.00000 -0.02609 -0.02602 3.07948 D88 0.05587 -0.00059 0.00000 0.00369 0.00350 0.05937 D89 1.55593 -0.00388 0.00000 -0.03103 -0.03121 1.52473 D90 1.88491 -0.00690 0.00000 -0.08541 -0.08355 1.80136 D91 -0.63016 -0.00097 0.00000 -0.02065 -0.02028 -0.65044 D92 -0.30118 -0.00400 0.00000 -0.07503 -0.07263 -0.37381 D93 -2.64693 -0.00065 0.00000 -0.02124 -0.02138 -2.66831 D94 -2.31795 -0.00368 0.00000 -0.07562 -0.07372 -2.39168 D95 0.12957 -0.00142 0.00000 -0.02182 -0.02230 0.10727 D96 -3.10398 -0.00424 0.00000 -0.05237 -0.05284 3.12636 D97 -2.97472 0.00286 0.00000 0.01911 0.01884 -2.95588 D98 0.07491 0.00005 0.00000 -0.01144 -0.01170 0.06322 Item Value Threshold Converged? Maximum Force 0.046715 0.000450 NO RMS Force 0.007701 0.000300 NO Maximum Displacement 0.269100 0.001800 NO RMS Displacement 0.060445 0.001200 NO Predicted change in Energy=-1.699742D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.844206 0.158122 -0.534702 2 6 0 0.731472 1.148701 -0.551033 3 6 0 0.157471 1.209226 0.714053 4 6 0 0.936500 0.269851 1.579454 5 8 0 1.978366 -0.303695 0.799325 6 8 0 0.903054 -0.050348 2.754475 7 8 0 2.529286 -0.365577 -1.395410 8 6 0 -2.412295 0.587636 -0.145425 9 6 0 -1.648208 -0.200526 0.868355 10 6 0 -0.576211 -0.334579 -1.623819 11 6 0 -1.705698 0.643833 -1.486204 12 1 0 -3.430948 0.127580 -0.249390 13 1 0 -2.561921 1.633415 0.234365 14 1 0 -2.439495 0.433074 -2.310047 15 1 0 -1.282780 1.660949 -1.655696 16 6 0 -0.949491 -1.349017 0.519796 17 6 0 -0.454456 -1.443041 -0.791353 18 1 0 -0.135301 -0.383034 -2.636176 19 1 0 -2.041222 -0.091077 1.896425 20 1 0 0.117306 -2.320782 -1.119236 21 1 0 -0.732628 -2.117806 1.272729 22 1 0 -0.372228 2.058228 1.162467 23 1 0 0.727610 1.876407 -1.387576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489862 0.000000 3 C 2.347186 1.390534 0.000000 4 C 2.303490 2.313739 1.496071 0.000000 5 O 1.418063 2.342576 2.368936 1.422336 0.000000 6 O 3.427523 3.520446 2.511123 1.218327 2.245683 7 O 1.218365 2.497627 3.543352 3.433737 2.263670 8 C 4.295790 3.219097 2.780067 3.780294 4.578747 9 C 3.780761 3.081875 2.296015 2.721696 3.628697 10 C 2.699509 2.249672 2.896079 3.593687 3.521142 11 C 3.707167 2.658803 2.938061 4.064398 4.437767 12 H 5.282952 4.296443 3.869746 4.737036 5.526886 13 H 4.709767 3.420268 2.793766 3.988423 4.968478 14 H 4.645163 3.696118 4.061013 5.152883 5.452386 15 H 3.645978 2.353698 2.809642 4.162517 4.530124 16 C 3.344873 3.195451 2.794227 2.701956 3.121406 17 C 2.813083 2.860298 3.110502 3.238747 3.122016 18 H 2.937258 2.728613 3.720893 4.398471 4.034420 19 H 4.590101 3.900632 2.814790 3.016217 4.172040 20 H 3.077146 3.568945 3.977879 3.829542 3.348591 21 H 3.884164 4.017433 3.489060 2.929330 3.296149 22 H 3.376887 2.231922 1.096567 2.254981 3.351991 23 H 2.219613 1.108772 2.277507 3.380521 3.331631 6 7 8 9 10 6 O 0.000000 7 O 4.468282 0.000000 8 C 4.450615 5.185585 0.000000 9 C 3.176308 4.754296 1.494248 0.000000 10 C 4.630169 3.114040 2.531271 2.716263 0.000000 11 C 5.027010 4.354565 1.516616 2.502038 1.500656 12 H 5.276214 6.089413 1.122548 2.129594 3.201901 13 H 4.603483 5.707234 1.122623 2.144796 3.356917 14 H 6.087340 5.114997 2.170304 3.336140 2.128856 15 H 5.211143 4.325090 2.169959 3.157445 2.117165 16 C 3.179977 4.091094 2.516533 1.388788 2.400731 17 C 4.044171 3.229323 2.893787 2.392388 1.391586 18 H 5.499815 2.939358 3.511515 3.821509 1.105267 19 H 3.067029 5.639243 2.183460 1.106059 3.820690 20 H 4.558279 3.117170 3.975687 3.400448 2.163463 21 H 3.024138 4.563919 3.485951 2.162815 3.405049 22 H 2.933756 4.564685 2.834624 2.610860 3.678386 23 H 4.571624 2.876210 3.614260 3.879096 2.577638 11 12 13 14 15 11 C 0.000000 12 H 2.184654 0.000000 13 H 2.161654 1.804651 0.000000 14 H 1.123208 2.307079 2.815997 0.000000 15 H 1.114501 2.990575 2.282387 1.809376 0.000000 16 C 2.927001 2.988246 3.402396 3.661143 3.728772 17 C 2.530507 3.408823 3.867568 3.125159 3.326855 18 H 2.200690 4.101068 4.265508 2.466111 2.540850 19 H 3.477765 2.565867 2.451008 4.257671 4.032666 20 H 3.499564 4.397865 4.964491 3.941952 4.254670 21 H 4.023086 3.826164 4.300717 4.717697 4.812206 22 H 3.285439 3.882848 2.415904 4.355809 2.988139 23 H 2.729460 4.652684 3.675698 3.600655 2.039603 16 17 18 19 20 16 C 0.000000 17 C 1.404639 0.000000 18 H 3.399438 2.151475 0.000000 19 H 2.160878 3.401438 4.925672 0.000000 20 H 2.183761 1.097656 2.473819 4.327244 0.000000 21 H 1.097714 2.189320 4.318075 2.491795 2.546584 22 H 3.515049 4.010368 4.521679 2.818465 4.962010 23 H 4.105373 3.573723 2.721891 4.724626 4.249809 21 22 23 21 H 0.000000 22 H 4.193006 0.000000 23 H 5.016299 2.783060 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 1.510686 -1.070046 -0.261603 2 6 0 0.391787 -0.723407 -1.182253 3 6 0 0.218615 0.656286 -1.188756 4 6 0 1.269832 1.220686 -0.286191 5 8 0 2.061203 0.148418 0.210813 6 8 0 1.605558 2.341706 0.052809 7 8 0 1.935324 -2.111745 0.206327 8 6 0 -2.452951 0.578331 -0.423620 9 6 0 -1.379923 1.293676 0.331145 10 6 0 -1.093979 -1.407314 0.362348 11 6 0 -2.182294 -0.909168 -0.542853 12 1 0 -3.429827 0.766453 0.096417 13 1 0 -2.538911 1.019061 -1.452526 14 1 0 -3.115788 -1.484560 -0.299731 15 1 0 -1.884812 -1.163490 -1.586375 16 6 0 -0.755812 0.716508 1.429368 17 6 0 -0.669812 -0.684802 1.473461 18 1 0 -0.972956 -2.505916 0.368703 19 1 0 -1.453917 2.395039 0.261216 20 1 0 -0.175176 -1.195803 2.309561 21 1 0 -0.283095 1.345889 2.194478 22 1 0 -0.198452 1.268912 -1.996967 23 1 0 0.099358 -1.497116 -1.920654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2165172 0.9189251 0.6946185 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.5342644353 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999119 -0.012910 0.014906 0.037049 Ang= -4.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.421718333876E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013436994 -0.006372901 0.016298198 2 6 0.009052597 0.011015967 -0.000553143 3 6 0.023262352 0.006700289 -0.000430645 4 6 0.009046148 0.003774704 -0.010489974 5 8 -0.002806896 0.000369008 -0.002080472 6 8 0.000731394 -0.001338929 0.001704728 7 8 0.007406977 0.001968914 0.003015839 8 6 0.012499127 0.001815103 0.003582828 9 6 -0.015118049 -0.019198724 -0.002310261 10 6 -0.019738942 -0.022938979 -0.004276530 11 6 0.005848569 -0.009732907 -0.001652433 12 1 -0.000142604 -0.001275826 -0.000622453 13 1 -0.001589712 0.000286724 0.000306671 14 1 -0.000732904 0.000254192 -0.000308333 15 1 -0.005568493 0.007581495 -0.003521341 16 6 -0.016466678 0.017944805 0.008352406 17 6 0.002211874 0.018102448 -0.018757549 18 1 0.004502904 0.003813795 0.003572144 19 1 0.008172813 0.003097218 0.000626325 20 1 0.003033082 -0.000662639 0.001451529 21 1 0.003233509 -0.000699225 0.000461667 22 1 -0.006078974 -0.007618542 -0.003647714 23 1 -0.007321102 -0.006885991 0.009278513 ------------------------------------------------------------------- Cartesian Forces: Max 0.023262352 RMS 0.008768469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019658458 RMS 0.003471480 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02120 -0.00524 0.00881 0.01078 0.01118 Eigenvalues --- 0.01490 0.01847 0.02000 0.02223 0.02579 Eigenvalues --- 0.02945 0.03068 0.03204 0.03313 0.03369 Eigenvalues --- 0.03791 0.04096 0.04371 0.04933 0.05243 Eigenvalues --- 0.05442 0.06106 0.06552 0.06857 0.07068 Eigenvalues --- 0.07404 0.07593 0.08437 0.08590 0.09835 Eigenvalues --- 0.10238 0.11143 0.11365 0.14122 0.15856 Eigenvalues --- 0.15969 0.17734 0.20686 0.24853 0.25021 Eigenvalues --- 0.25277 0.27310 0.28536 0.29126 0.30307 Eigenvalues --- 0.31157 0.31292 0.31428 0.31434 0.32159 Eigenvalues --- 0.32674 0.32686 0.33076 0.34028 0.34046 Eigenvalues --- 0.34066 0.36599 0.37742 0.39235 0.39907 Eigenvalues --- 0.43693 0.96223 0.962281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R5 R6 D79 D78 1 0.36145 0.31032 -0.23282 -0.18572 -0.18570 D77 R24 D7 D31 D3 1 -0.17973 -0.17434 0.16800 -0.16466 0.16425 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00059 -0.00059 0.00767 -0.02120 2 R2 -0.00067 0.00067 0.00828 -0.00524 3 R3 0.00090 -0.00090 0.00085 0.00881 4 R4 0.04355 -0.04355 0.00021 0.01078 5 R5 -0.31032 0.31032 0.00043 0.01118 6 R6 0.23282 -0.23282 -0.00254 0.01490 7 R7 -0.00084 0.00084 -0.00019 0.01847 8 R8 0.00327 -0.00327 -0.00016 0.02000 9 R9 -0.36145 0.36145 -0.00128 0.02223 10 R10 0.00727 -0.00727 -0.00011 0.02579 11 R11 0.00111 -0.00111 -0.00110 0.02945 12 R12 0.00089 -0.00089 0.00174 0.03068 13 R13 0.01129 -0.01129 0.00052 0.03204 14 R14 0.00369 -0.00369 0.00152 0.03313 15 R15 -0.00178 0.00178 0.00062 0.03369 16 R16 -0.00095 0.00095 -0.00061 0.03791 17 R17 0.03849 -0.03849 0.00281 0.04096 18 R18 0.00443 -0.00443 -0.00233 0.04371 19 R19 0.01412 -0.01412 0.00052 0.04933 20 R20 0.03940 -0.03940 -0.00063 0.05243 21 R21 0.00435 -0.00435 -0.00032 0.05442 22 R22 -0.00090 0.00090 0.00053 0.06106 23 R23 0.00018 -0.00018 0.00244 0.06552 24 R24 0.17434 -0.17434 0.00078 0.06857 25 R25 -0.02799 0.02799 -0.00128 0.07068 26 R26 -0.00150 0.00150 0.00265 0.07404 27 R27 -0.00150 0.00150 0.00184 0.07593 28 A1 0.00150 -0.00150 0.00015 0.08437 29 A2 -0.00191 0.00191 -0.00071 0.08590 30 A3 0.00007 -0.00007 0.00166 0.09835 31 A4 -0.00234 0.00234 0.00199 0.10238 32 A5 0.10594 -0.10594 -0.00378 0.11143 33 A6 0.09129 -0.09129 -0.00278 0.11365 34 A7 -0.01147 0.01147 -0.00180 0.14122 35 A8 0.01773 -0.01773 0.00034 0.15856 36 A9 0.02294 -0.02294 -0.00127 0.15969 37 A10 -0.03508 0.03508 -0.00132 0.17734 38 A11 0.02446 -0.02446 0.00544 0.20686 39 A12 -0.01086 0.01086 0.00310 0.24853 40 A13 0.00595 -0.00595 0.00162 0.25021 41 A14 -0.04002 0.04002 0.00234 0.25277 42 A15 0.11001 -0.11001 0.00263 0.27310 43 A16 -0.01974 0.01974 -0.00528 0.28536 44 A17 0.03805 -0.03805 -0.00365 0.29126 45 A18 0.00549 -0.00549 -0.00191 0.30307 46 A19 -0.00269 0.00269 -0.00062 0.31157 47 A20 -0.00311 0.00311 0.00026 0.31292 48 A21 0.00559 -0.00559 0.00021 0.31428 49 A22 -0.00855 0.00855 0.00047 0.31434 50 A23 0.00183 -0.00183 0.00046 0.32159 51 A24 -0.00026 0.00026 -0.00064 0.32674 52 A25 0.00200 -0.00200 -0.00113 0.32686 53 A26 0.00290 -0.00290 -0.00251 0.33076 54 A27 0.00256 -0.00256 0.00131 0.34028 55 A28 0.06462 -0.06462 0.00013 0.34046 56 A29 0.04842 -0.04842 0.00021 0.34066 57 A30 0.00668 -0.00668 0.00018 0.36599 58 A31 -0.03082 0.03082 -0.00398 0.37742 59 A32 -0.00673 0.00673 -0.00280 0.39235 60 A33 -0.01855 0.01855 -0.01523 0.39907 61 A34 0.08521 -0.08521 0.00082 0.43693 62 A35 0.02794 -0.02794 0.00034 0.96223 63 A36 0.01925 -0.01925 0.00100 0.96228 64 A37 -0.03166 0.03166 0.000001000.00000 65 A38 -0.00685 0.00685 0.000001000.00000 66 A39 -0.01977 0.01977 0.000001000.00000 67 A40 -0.01196 0.01196 0.000001000.00000 68 A41 0.00062 -0.00062 0.000001000.00000 69 A42 0.01049 -0.01049 0.000001000.00000 70 A43 0.00142 -0.00142 0.000001000.00000 71 A44 0.00055 -0.00055 0.000001000.00000 72 A45 -0.00087 0.00087 0.000001000.00000 73 A46 -0.13746 0.13746 0.000001000.00000 74 A47 -0.13244 0.13244 0.000001000.00000 75 A48 -0.01462 0.01462 0.000001000.00000 76 A49 -0.00630 0.00630 0.000001000.00000 77 A50 0.02071 -0.02071 0.000001000.00000 78 A51 -0.01310 0.01310 0.000001000.00000 79 A52 -0.00680 0.00680 0.000001000.00000 80 A53 0.01939 -0.01939 0.000001000.00000 81 D1 -0.00465 0.00465 0.000001000.00000 82 D2 -0.06105 0.06105 0.000001000.00000 83 D3 -0.16425 0.16425 0.000001000.00000 84 D4 -0.14110 0.14110 0.000001000.00000 85 D5 -0.00839 0.00839 0.000001000.00000 86 D6 -0.06480 0.06480 0.000001000.00000 87 D7 -0.16800 0.16800 0.000001000.00000 88 D8 -0.14484 0.14484 0.000001000.00000 89 D9 0.00739 -0.00739 0.000001000.00000 90 D10 0.01061 -0.01061 0.000001000.00000 91 D11 0.00050 -0.00050 0.000001000.00000 92 D12 -0.12048 0.12048 0.000001000.00000 93 D13 -0.15234 0.15234 0.000001000.00000 94 D14 0.12175 -0.12175 0.000001000.00000 95 D15 0.00077 -0.00077 0.000001000.00000 96 D16 -0.03109 0.03109 0.000001000.00000 97 D17 0.13303 -0.13303 0.000001000.00000 98 D18 -0.01981 0.01981 0.000001000.00000 99 D19 0.15606 -0.15606 0.000001000.00000 100 D20 0.03507 -0.03507 0.000001000.00000 101 D21 0.00322 -0.00322 0.000001000.00000 102 D22 0.01769 -0.01769 0.000001000.00000 103 D23 0.03037 -0.03037 0.000001000.00000 104 D24 0.03310 -0.03310 0.000001000.00000 105 D25 -0.00709 0.00709 0.000001000.00000 106 D26 0.00559 -0.00559 0.000001000.00000 107 D27 0.00833 -0.00833 0.000001000.00000 108 D28 0.01556 -0.01556 0.000001000.00000 109 D29 0.02824 -0.02824 0.000001000.00000 110 D30 0.03098 -0.03098 0.000001000.00000 111 D31 0.16466 -0.16466 0.000001000.00000 112 D32 0.03141 -0.03141 0.000001000.00000 113 D33 0.00380 -0.00380 0.000001000.00000 114 D34 -0.00331 0.00331 0.000001000.00000 115 D35 0.04334 -0.04334 0.000001000.00000 116 D36 0.03624 -0.03624 0.000001000.00000 117 D37 0.15056 -0.15056 0.000001000.00000 118 D38 0.14346 -0.14346 0.000001000.00000 119 D39 0.01055 -0.01055 0.000001000.00000 120 D40 -0.00721 0.00721 0.000001000.00000 121 D41 -0.00538 0.00538 0.000001000.00000 122 D42 -0.02221 0.02221 0.000001000.00000 123 D43 -0.03997 0.03997 0.000001000.00000 124 D44 -0.03814 0.03814 0.000001000.00000 125 D45 -0.01099 0.01099 0.000001000.00000 126 D46 -0.02875 0.02875 0.000001000.00000 127 D47 -0.02692 0.02692 0.000001000.00000 128 D48 -0.00708 0.00708 0.000001000.00000 129 D49 -0.00144 0.00144 0.000001000.00000 130 D50 0.00313 -0.00313 0.000001000.00000 131 D51 -0.09072 0.09072 0.000001000.00000 132 D52 0.03950 -0.03950 0.000001000.00000 133 D53 0.00136 -0.00136 0.000001000.00000 134 D54 -0.09250 0.09250 0.000001000.00000 135 D55 0.03772 -0.03772 0.000001000.00000 136 D56 0.00526 -0.00526 0.000001000.00000 137 D57 -0.08859 0.08859 0.000001000.00000 138 D58 0.04163 -0.04163 0.000001000.00000 139 D59 -0.06157 0.06157 0.000001000.00000 140 D60 -0.06744 0.06744 0.000001000.00000 141 D61 -0.06174 0.06174 0.000001000.00000 142 D62 -0.05941 0.05941 0.000001000.00000 143 D63 -0.06528 0.06528 0.000001000.00000 144 D64 -0.05958 0.05958 0.000001000.00000 145 D65 -0.06548 0.06548 0.000001000.00000 146 D66 -0.07136 0.07136 0.000001000.00000 147 D67 -0.06565 0.06565 0.000001000.00000 148 D68 0.03345 -0.03345 0.000001000.00000 149 D69 0.03136 -0.03136 0.000001000.00000 150 D70 0.13545 -0.13545 0.000001000.00000 151 D71 0.13336 -0.13336 0.000001000.00000 152 D72 0.00006 -0.00006 0.000001000.00000 153 D73 -0.00204 0.00204 0.000001000.00000 154 D74 0.09577 -0.09577 0.000001000.00000 155 D75 0.10174 -0.10174 0.000001000.00000 156 D76 0.10177 -0.10177 0.000001000.00000 157 D77 0.17973 -0.17973 0.000001000.00000 158 D78 0.18570 -0.18570 0.000001000.00000 159 D79 0.18572 -0.18572 0.000001000.00000 160 D80 0.03607 -0.03607 0.000001000.00000 161 D81 0.04204 -0.04204 0.000001000.00000 162 D82 0.04207 -0.04207 0.000001000.00000 163 D83 -0.03333 0.03333 0.000001000.00000 164 D84 -0.02994 0.02994 0.000001000.00000 165 D85 -0.14623 0.14623 0.000001000.00000 166 D86 -0.14284 0.14284 0.000001000.00000 167 D87 0.00021 -0.00021 0.000001000.00000 168 D88 0.00361 -0.00361 0.000001000.00000 169 D89 -0.00378 0.00378 0.000001000.00000 170 D90 -0.07834 0.07834 0.000001000.00000 171 D91 0.00406 -0.00406 0.000001000.00000 172 D92 -0.07050 0.07050 0.000001000.00000 173 D93 0.00256 -0.00256 0.000001000.00000 174 D94 -0.07200 0.07200 0.000001000.00000 175 D95 -0.01747 0.01747 0.000001000.00000 176 D96 -0.02282 0.02282 0.000001000.00000 177 D97 -0.01406 0.01406 0.000001000.00000 178 D98 -0.01941 0.01941 0.000001000.00000 RFO step: Lambda0=2.482715576D-03 Lambda=-1.21871372D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.03915311 RMS(Int)= 0.00102634 Iteration 2 RMS(Cart)= 0.00087912 RMS(Int)= 0.00049391 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00049391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81543 0.00185 0.00000 0.00458 0.00474 2.82017 R2 2.67975 -0.00943 0.00000 0.00067 0.00072 2.68047 R3 2.30238 0.00119 0.00000 0.00110 0.00110 2.30347 R4 2.62773 -0.00998 0.00000 -0.00938 -0.00993 2.61780 R5 4.25126 0.00969 0.00000 0.12254 0.12315 4.37441 R6 4.44784 0.00555 0.00000 0.20285 0.20208 4.64992 R7 2.09528 -0.00944 0.00000 -0.01271 -0.01279 2.08249 R8 2.82716 -0.00068 0.00000 0.00157 0.00144 2.82860 R9 4.33884 0.00736 0.00000 0.05528 0.05486 4.39370 R10 2.07221 -0.00445 0.00000 0.00099 0.00099 2.07320 R11 2.68783 -0.01009 0.00000 0.00101 0.00089 2.68872 R12 2.30230 0.00198 0.00000 0.00249 0.00249 2.30479 R13 2.82372 -0.00402 0.00000 0.00500 0.00501 2.82873 R14 2.86599 0.00097 0.00000 0.01007 0.01055 2.87654 R15 2.12131 0.00071 0.00000 0.00249 0.00249 2.12380 R16 2.12145 0.00058 0.00000 0.00021 0.00021 2.12166 R17 2.62443 -0.01793 0.00000 -0.01811 -0.01794 2.60649 R18 2.09015 -0.00202 0.00000 -0.00046 -0.00046 2.08969 R19 2.83583 -0.00656 0.00000 0.00396 0.00315 2.83897 R20 2.62972 -0.01966 0.00000 -0.01917 -0.01923 2.61049 R21 2.08865 -0.00164 0.00000 0.00162 0.00162 2.09027 R22 2.12255 0.00066 0.00000 -0.00096 -0.00096 2.12159 R23 2.10610 0.00390 0.00000 0.00773 0.00773 2.11383 R24 3.85429 -0.00098 0.00000 0.10303 0.10423 3.95852 R25 2.65438 0.00976 0.00000 0.03388 0.03401 2.68840 R26 2.07438 0.00145 0.00000 0.00322 0.00322 2.07759 R27 2.07427 0.00168 0.00000 0.00385 0.00385 2.07812 A1 1.87287 0.00495 0.00000 -0.00338 -0.00370 1.86917 A2 2.34341 0.00296 0.00000 0.00765 0.00703 2.35044 A3 2.06167 -0.00760 0.00000 0.00148 0.00084 2.06251 A4 1.90421 -0.00429 0.00000 -0.00477 -0.00484 1.89937 A5 1.57179 0.00395 0.00000 0.04147 0.04113 1.61292 A6 2.47998 0.00278 0.00000 -0.00078 -0.00100 2.47899 A7 2.03448 0.00387 0.00000 0.02357 0.02444 2.05892 A8 1.79527 0.00172 0.00000 0.00794 0.00834 1.80361 A9 1.63510 0.00243 0.00000 0.02688 0.02676 1.66185 A10 2.28684 0.00000 0.00000 -0.02232 -0.02325 2.26359 A11 1.64178 -0.00341 0.00000 -0.02692 -0.02744 1.61434 A12 1.85875 -0.00042 0.00000 0.01135 0.01156 1.87031 A13 1.93805 -0.00082 0.00000 -0.00815 -0.00867 1.92938 A14 2.22073 0.00150 0.00000 -0.00321 -0.00401 2.21672 A15 1.55591 0.00394 0.00000 0.03880 0.03890 1.59481 A16 2.09570 -0.00041 0.00000 0.00040 0.00078 2.09648 A17 1.63886 -0.00375 0.00000 -0.03723 -0.03743 1.60143 A18 1.89373 0.00388 0.00000 -0.01163 -0.01185 1.88188 A19 2.35833 -0.00061 0.00000 0.00174 0.00185 2.36018 A20 2.02987 -0.00324 0.00000 0.01024 0.01034 2.04021 A21 1.89163 -0.00407 0.00000 0.00592 0.00586 1.89749 A22 1.96178 0.00114 0.00000 0.01583 0.01523 1.97701 A23 1.88671 -0.00069 0.00000 -0.01392 -0.01356 1.87315 A24 1.90709 0.00007 0.00000 0.01095 0.01057 1.91766 A25 1.93488 -0.00073 0.00000 -0.02236 -0.02252 1.91236 A26 1.90357 0.00008 0.00000 0.01152 0.01166 1.91522 A27 1.86729 0.00009 0.00000 -0.00267 -0.00261 1.86468 A28 1.60349 0.00107 0.00000 -0.00876 -0.00932 1.59417 A29 1.66617 -0.00161 0.00000 0.00874 0.00939 1.67556 A30 1.85579 -0.00286 0.00000 -0.04179 -0.04186 1.81393 A31 2.12138 -0.00269 0.00000 -0.00611 -0.00636 2.11502 A32 1.97874 0.00275 0.00000 0.02156 0.02147 2.00021 A33 2.08735 0.00138 0.00000 0.00279 0.00238 2.08973 A34 1.53469 0.00050 0.00000 0.01003 0.00910 1.54379 A35 1.76100 -0.00249 0.00000 -0.01731 -0.01699 1.74401 A36 1.80678 -0.00140 0.00000 -0.03092 -0.03047 1.77631 A37 2.12979 -0.00017 0.00000 -0.00519 -0.00503 2.12476 A38 1.99635 0.00053 0.00000 0.01179 0.01161 2.00796 A39 2.06929 0.00115 0.00000 0.01024 0.00957 2.07886 A40 1.99060 -0.00035 0.00000 0.00045 0.00008 1.99068 A41 1.91464 0.00211 0.00000 -0.01263 -0.01334 1.90130 A42 1.92310 -0.00268 0.00000 0.00798 0.00996 1.93306 A43 1.87771 -0.00101 0.00000 -0.00365 -0.00277 1.87494 A44 1.87073 0.00191 0.00000 0.00655 0.00466 1.87540 A45 1.88347 0.00005 0.00000 0.00155 0.00147 1.88495 A46 1.62557 -0.00063 0.00000 -0.03249 -0.03268 1.59289 A47 2.03806 -0.00364 0.00000 -0.03555 -0.03753 2.00053 A48 2.05663 0.00197 0.00000 0.00857 0.00856 2.06519 A49 2.10182 0.00062 0.00000 0.00345 0.00324 2.10506 A50 2.12205 -0.00273 0.00000 -0.01397 -0.01410 2.10795 A51 2.06490 0.00096 0.00000 0.00199 0.00181 2.06671 A52 2.09883 0.00062 0.00000 0.00597 0.00596 2.10479 A53 2.11290 -0.00169 0.00000 -0.01060 -0.01063 2.10226 D1 -0.06891 0.00047 0.00000 -0.02053 -0.02039 -0.08930 D2 -1.87787 -0.00240 0.00000 -0.04334 -0.04354 -1.92141 D3 -2.22863 -0.00048 0.00000 -0.06663 -0.06638 -2.29501 D4 2.75465 -0.00072 0.00000 -0.03500 -0.03543 2.71922 D5 2.95649 0.00342 0.00000 0.04301 0.04325 2.99974 D6 1.14753 0.00055 0.00000 0.02020 0.02010 1.16764 D7 0.79677 0.00247 0.00000 -0.00309 -0.00274 0.79404 D8 -0.50314 0.00223 0.00000 0.02854 0.02821 -0.47493 D9 0.08148 -0.00055 0.00000 0.02900 0.02895 0.11043 D10 -2.96584 -0.00359 0.00000 -0.02311 -0.02294 -2.98878 D11 0.02836 -0.00045 0.00000 0.00454 0.00454 0.03290 D12 -1.63989 -0.00442 0.00000 -0.04100 -0.04106 -1.68095 D13 2.67844 0.00074 0.00000 0.02350 0.02361 2.70204 D14 1.67940 0.00337 0.00000 0.05138 0.05120 1.73060 D15 0.01114 -0.00059 0.00000 0.00584 0.00560 0.01675 D16 -1.95371 0.00456 0.00000 0.07033 0.07027 -1.88345 D17 2.63250 0.00196 0.00000 0.02126 0.02144 2.65395 D18 -1.00061 0.00315 0.00000 0.04022 0.04051 -0.96010 D19 -2.73344 0.00023 0.00000 0.00962 0.00944 -2.72400 D20 1.88149 -0.00374 0.00000 -0.03592 -0.03615 1.84534 D21 -0.08336 0.00141 0.00000 0.02858 0.02851 -0.05485 D22 3.04476 -0.00258 0.00000 -0.00123 -0.00067 3.04409 D23 0.91126 -0.00231 0.00000 0.00338 0.00400 0.91526 D24 -1.23838 -0.00201 0.00000 0.01124 0.01126 -1.22712 D25 1.13138 0.00074 0.00000 -0.00703 -0.00706 1.12432 D26 -1.00211 0.00100 0.00000 -0.00243 -0.00239 -1.00451 D27 3.13143 0.00131 0.00000 0.00544 0.00487 3.13630 D28 -1.20261 0.00150 0.00000 0.02475 0.02549 -1.17712 D29 2.94708 0.00176 0.00000 0.02935 0.03016 2.97724 D30 0.79743 0.00207 0.00000 0.03722 0.03742 0.83486 D31 0.92698 -0.00329 0.00000 0.07493 0.07535 1.00233 D32 -1.30806 -0.00200 0.00000 0.03993 0.04020 -1.26787 D33 0.02182 0.00002 0.00000 0.01308 0.01294 0.03476 D34 3.10540 0.00057 0.00000 0.02150 0.02136 3.12676 D35 1.97173 0.00035 0.00000 0.01784 0.01803 1.98976 D36 -1.22787 0.00090 0.00000 0.02626 0.02645 -1.20143 D37 -2.67063 -0.00171 0.00000 -0.00270 -0.00263 -2.67326 D38 0.41296 -0.00116 0.00000 0.00572 0.00579 0.41874 D39 -1.13361 0.00210 0.00000 -0.00429 -0.00399 -1.13760 D40 0.99459 -0.00064 0.00000 -0.01077 -0.01078 0.98381 D41 -3.14139 -0.00067 0.00000 -0.01687 -0.01690 3.12490 D42 -3.00762 0.00107 0.00000 -0.03111 -0.03093 -3.03855 D43 -0.87942 -0.00166 0.00000 -0.03759 -0.03772 -0.91714 D44 1.26779 -0.00170 0.00000 -0.04369 -0.04385 1.22395 D45 1.17963 0.00128 0.00000 -0.03341 -0.03277 1.14686 D46 -2.97535 -0.00145 0.00000 -0.03988 -0.03956 -3.01491 D47 -0.82814 -0.00149 0.00000 -0.04599 -0.04569 -0.87383 D48 -0.06538 0.00040 0.00000 -0.02639 -0.02623 -0.09161 D49 3.12186 -0.00008 0.00000 -0.03286 -0.03272 3.08914 D50 1.04844 0.00042 0.00000 0.05207 0.05303 1.10147 D51 -0.65462 0.00195 0.00000 0.04794 0.04846 -0.60617 D52 2.94558 -0.00174 0.00000 0.00573 0.00585 2.95144 D53 -3.09358 -0.00024 0.00000 0.02442 0.02499 -3.06859 D54 1.48655 0.00130 0.00000 0.02028 0.02041 1.50696 D55 -1.19643 -0.00240 0.00000 -0.02193 -0.02219 -1.21862 D56 -1.06732 -0.00048 0.00000 0.01946 0.02001 -1.04731 D57 -2.77038 0.00106 0.00000 0.01532 0.01544 -2.75495 D58 0.82982 -0.00264 0.00000 -0.02688 -0.02717 0.80266 D59 0.23071 -0.00032 0.00000 -0.05559 -0.05608 0.17463 D60 2.33812 -0.00031 0.00000 -0.06924 -0.06921 2.26891 D61 -1.87390 -0.00058 0.00000 -0.07024 -0.06962 -1.94352 D62 -1.88308 0.00030 0.00000 -0.03277 -0.03315 -1.91623 D63 0.22433 0.00031 0.00000 -0.04642 -0.04629 0.17804 D64 2.29550 0.00003 0.00000 -0.04743 -0.04670 2.24880 D65 2.34848 0.00057 0.00000 -0.02337 -0.02373 2.32475 D66 -1.82729 0.00058 0.00000 -0.03702 -0.03686 -1.86416 D67 0.24387 0.00030 0.00000 -0.03803 -0.03727 0.20660 D68 -1.17022 -0.00024 0.00000 -0.00324 -0.00316 -1.17338 D69 1.89388 -0.00249 0.00000 -0.03196 -0.03198 1.86189 D70 0.49799 -0.00040 0.00000 -0.00909 -0.00935 0.48864 D71 -2.72110 -0.00264 0.00000 -0.03782 -0.03817 -2.75927 D72 -3.12989 0.00377 0.00000 0.04019 0.04005 -3.08984 D73 -0.06580 0.00152 0.00000 0.01146 0.01123 -0.05457 D74 -1.44819 0.00243 0.00000 0.05549 0.05529 -1.39290 D75 2.70712 0.00069 0.00000 0.07393 0.07414 2.78126 D76 0.68542 0.00018 0.00000 0.07067 0.07147 0.75689 D77 0.32453 -0.00022 0.00000 0.04087 0.04047 0.36500 D78 -1.80334 -0.00195 0.00000 0.05931 0.05932 -1.74402 D79 2.45814 -0.00247 0.00000 0.05604 0.05665 2.51479 D80 3.02133 0.00369 0.00000 0.08404 0.08381 3.10514 D81 0.89346 0.00196 0.00000 0.10248 0.10266 0.99612 D82 -1.12825 0.00145 0.00000 0.09921 0.09999 -1.02825 D83 1.12333 0.00028 0.00000 -0.00084 -0.00125 1.12208 D84 -1.89679 0.00146 0.00000 0.02418 0.02371 -1.87308 D85 -0.52462 0.00132 0.00000 -0.00055 -0.00016 -0.52478 D86 2.73845 0.00250 0.00000 0.02447 0.02479 2.76325 D87 3.07948 -0.00259 0.00000 -0.04559 -0.04548 3.03400 D88 0.05937 -0.00140 0.00000 -0.02057 -0.02053 0.03884 D89 1.52473 -0.00179 0.00000 -0.04201 -0.04214 1.48258 D90 1.80136 -0.00323 0.00000 -0.09528 -0.09393 1.70744 D91 -0.65044 -0.00094 0.00000 -0.05191 -0.05176 -0.70220 D92 -0.37381 -0.00238 0.00000 -0.10518 -0.10354 -0.47735 D93 -2.66831 -0.00076 0.00000 -0.05175 -0.05165 -2.71996 D94 -2.39168 -0.00220 0.00000 -0.10502 -0.10343 -2.49511 D95 0.10727 -0.00120 0.00000 -0.01702 -0.01729 0.08998 D96 3.12636 -0.00223 0.00000 -0.04104 -0.04100 3.08536 D97 -2.95588 0.00091 0.00000 0.01123 0.01077 -2.94511 D98 0.06322 -0.00012 0.00000 -0.01279 -0.01295 0.05027 Item Value Threshold Converged? Maximum Force 0.019658 0.000450 NO RMS Force 0.003471 0.000300 NO Maximum Displacement 0.157257 0.001800 NO RMS Displacement 0.039218 0.001200 NO Predicted change in Energy=-7.971015D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.887558 0.166253 -0.501656 2 6 0 0.751688 1.133782 -0.530932 3 6 0 0.183357 1.194263 0.730950 4 6 0 0.981074 0.290585 1.618374 5 8 0 2.045571 -0.250669 0.844894 6 8 0 0.940059 -0.023064 2.796284 7 8 0 2.612503 -0.330037 -1.346629 8 6 0 -2.405482 0.609017 -0.143480 9 6 0 -1.662545 -0.213252 0.862813 10 6 0 -0.614642 -0.354138 -1.661291 11 6 0 -1.740289 0.629602 -1.512487 12 1 0 -3.438325 0.175147 -0.233280 13 1 0 -2.525626 1.659021 0.235453 14 1 0 -2.507620 0.383282 -2.294139 15 1 0 -1.330182 1.645417 -1.738722 16 6 0 -0.994633 -1.362073 0.493271 17 6 0 -0.499313 -1.456650 -0.836997 18 1 0 -0.143089 -0.378428 -2.661567 19 1 0 -2.014162 -0.094291 1.904466 20 1 0 0.083840 -2.333614 -1.153533 21 1 0 -0.763282 -2.138712 1.236255 22 1 0 -0.381256 2.030576 1.161532 23 1 0 0.717188 1.865521 -1.354205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492371 0.000000 3 C 2.341030 1.385281 0.000000 4 C 2.309048 2.320154 1.496833 0.000000 5 O 1.418446 2.341737 2.359798 1.422807 0.000000 6 O 3.436569 3.527626 2.513978 1.219643 2.254304 7 O 1.218945 2.504148 3.541267 3.440636 2.265057 8 C 4.330649 3.223852 2.794500 3.830704 4.639807 9 C 3.822177 3.096053 2.325047 2.795255 3.708348 10 C 2.806522 2.314838 2.959251 3.703807 3.656282 11 C 3.794436 2.725362 3.008699 4.162096 4.545862 12 H 5.332648 4.308572 3.883931 4.793020 5.605077 13 H 4.716765 3.406465 2.792867 4.010241 4.991410 14 H 4.751599 3.780905 4.129190 5.242837 5.566594 15 H 3.751281 2.460632 2.931488 4.295063 4.654666 16 C 3.410673 3.213709 2.824714 2.810793 3.256025 17 C 2.905757 2.892926 3.154653 3.357563 3.280180 18 H 3.014202 2.761704 3.753544 4.475401 4.135434 19 H 4.591376 3.884489 2.804746 3.033384 4.198640 20 H 3.150822 3.585595 4.000887 3.921087 3.490094 21 H 3.919204 4.015881 3.501454 3.015009 3.406982 22 H 3.374820 2.225361 1.097091 2.256594 3.345717 23 H 2.232514 1.102004 2.254648 3.374358 3.328498 6 7 8 9 10 6 O 0.000000 7 O 4.478284 0.000000 8 C 4.498265 5.244956 0.000000 9 C 3.247774 4.813658 1.496899 0.000000 10 C 4.732514 3.242539 2.537424 2.736612 0.000000 11 C 5.116224 4.460405 1.522198 2.521606 1.502321 12 H 5.328020 6.173109 1.123865 2.122656 3.208199 13 H 4.625823 5.732338 1.122734 2.154969 3.361889 14 H 6.161495 5.255688 2.164884 3.322100 2.127828 15 H 5.338923 4.427292 2.185221 3.214513 2.125138 16 C 3.292393 4.178727 2.506221 1.379296 2.408831 17 C 4.162655 3.348490 2.895069 2.405930 1.381411 18 H 5.575628 3.053635 3.526221 3.841521 1.106122 19 H 3.086719 5.659613 2.200422 1.105816 3.839375 20 H 4.655407 3.231987 3.984471 3.407557 2.159635 21 H 3.132257 4.619364 3.485757 2.157667 3.406255 22 H 2.938661 4.563546 2.796672 2.601096 3.702655 23 H 4.565412 2.900474 3.577112 3.860000 2.606714 11 12 13 14 15 11 C 0.000000 12 H 2.173989 0.000000 13 H 2.175259 1.804054 0.000000 14 H 1.122698 2.270830 2.833137 0.000000 15 H 1.118593 2.978644 2.307951 1.813239 0.000000 16 C 2.923327 2.977004 3.396677 3.620090 3.760237 17 C 2.519674 3.415410 3.868268 3.088999 3.335607 18 H 2.210783 4.130570 4.268537 2.511218 2.521266 19 H 3.503512 2.582789 2.474126 4.254393 4.094781 20 H 3.498135 4.421130 4.967869 3.924051 4.263167 21 H 4.021652 3.830056 4.304675 4.676200 4.846802 22 H 3.310600 3.838462 2.365163 4.379116 3.075756 23 H 2.755312 4.624082 3.617388 3.671498 2.094760 16 17 18 19 20 16 C 0.000000 17 C 1.422638 0.000000 18 H 3.412578 2.149073 0.000000 19 H 2.153644 3.415613 4.942702 0.000000 20 H 2.195213 1.099695 2.479599 4.332152 0.000000 21 H 1.099416 2.198468 4.321603 2.488144 2.542969 22 H 3.511819 4.021045 4.525053 2.780898 4.962055 23 H 4.094004 3.575501 2.735796 4.681888 4.251369 21 22 23 21 H 0.000000 22 H 4.187420 0.000000 23 H 4.993612 2.750046 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 1.520729 -1.099555 -0.243231 2 6 0 0.407843 -0.715696 -1.160458 3 6 0 0.280739 0.663735 -1.156278 4 6 0 1.352151 1.203262 -0.261015 5 8 0 2.122377 0.102934 0.208464 6 8 0 1.707518 2.315620 0.090986 7 8 0 1.945431 -2.155154 0.193995 8 6 0 -2.432120 0.652771 -0.485828 9 6 0 -1.376221 1.325975 0.334281 10 6 0 -1.205357 -1.405255 0.349697 11 6 0 -2.250989 -0.855763 -0.578570 12 1 0 -3.423660 0.884332 -0.010117 13 1 0 -2.454778 1.095988 -1.517127 14 1 0 -3.223274 -1.355823 -0.323518 15 1 0 -1.969070 -1.158020 -1.617999 16 6 0 -0.829904 0.709359 1.440527 17 6 0 -0.793027 -0.712465 1.471447 18 1 0 -1.085459 -2.504506 0.321844 19 1 0 -1.372263 2.429525 0.263642 20 1 0 -0.317982 -1.239514 2.311614 21 1 0 -0.344666 1.301980 2.229234 22 1 0 -0.138311 1.290718 -1.953083 23 1 0 0.083786 -1.450088 -1.915487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2100966 0.8820819 0.6710657 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 468.3246859199 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 -0.005583 0.009147 0.012810 Ang= -1.91 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) = -0.495641240308E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011052608 -0.002555408 0.014598531 2 6 0.007619430 0.010116543 0.006622438 3 6 0.023761302 0.010517366 -0.002303646 4 6 0.006983988 0.001353147 -0.011261724 5 8 -0.003214818 -0.002769486 -0.000660576 6 8 0.001826949 0.000014944 -0.003915623 7 8 0.003113953 0.002084773 0.005188773 8 6 0.011875968 -0.000224439 0.002715059 9 6 -0.016951558 -0.017996031 -0.005692678 10 6 -0.021224540 -0.020913162 -0.004393053 11 6 0.010510660 -0.007904749 0.002808234 12 1 -0.000503111 -0.000606191 0.000158626 13 1 -0.000163265 -0.000466750 -0.000215549 14 1 -0.000203143 0.000472039 -0.001236632 15 1 -0.004886076 0.004092967 -0.001365594 16 6 -0.008628875 0.015329234 0.000929616 17 6 0.001494518 0.017669223 -0.007507772 18 1 0.002482135 0.003680036 0.004201078 19 1 0.006263712 0.003227108 -0.000923149 20 1 0.001471990 0.000278687 0.002091995 21 1 0.002626943 -0.000193892 -0.000843669 22 1 -0.006090867 -0.008282669 -0.003180344 23 1 -0.007112686 -0.006923289 0.004185657 ------------------------------------------------------------------- Cartesian Forces: Max 0.023761302 RMS 0.008005862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018038946 RMS 0.003342909 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02618 -0.00123 0.00928 0.01078 0.01128 Eigenvalues --- 0.01567 0.01846 0.02002 0.02224 0.02571 Eigenvalues --- 0.02946 0.03100 0.03210 0.03325 0.03372 Eigenvalues --- 0.03764 0.04229 0.04375 0.04870 0.05272 Eigenvalues --- 0.05399 0.06119 0.06463 0.06833 0.07096 Eigenvalues --- 0.07466 0.07589 0.08532 0.08593 0.09937 Eigenvalues --- 0.10168 0.11280 0.11695 0.14102 0.15784 Eigenvalues --- 0.15935 0.17836 0.20675 0.24957 0.25050 Eigenvalues --- 0.25291 0.27374 0.28857 0.29180 0.30379 Eigenvalues --- 0.31152 0.31292 0.31430 0.31434 0.32145 Eigenvalues --- 0.32674 0.32688 0.33074 0.34020 0.34046 Eigenvalues --- 0.34068 0.36703 0.37839 0.39230 0.39939 Eigenvalues --- 0.43822 0.96224 0.962681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R5 R6 D79 D78 1 0.36031 0.30492 -0.23034 -0.18793 -0.18636 R24 D77 D31 D3 D7 1 -0.17886 -0.17849 -0.17048 0.16590 0.16453 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00155 -0.00155 0.01096 -0.02618 2 R2 -0.00105 0.00105 0.00702 -0.00123 3 R3 0.00091 -0.00091 0.00145 0.00928 4 R4 0.04360 -0.04360 -0.00004 0.01078 5 R5 -0.30492 0.30492 0.00097 0.01128 6 R6 0.23034 -0.23034 -0.00271 0.01567 7 R7 -0.00186 0.00186 -0.00039 0.01846 8 R8 0.00334 -0.00334 -0.00006 0.02002 9 R9 -0.36031 0.36031 -0.00084 0.02224 10 R10 0.00761 -0.00761 -0.00019 0.02571 11 R11 0.00024 -0.00024 -0.00061 0.02946 12 R12 0.00094 -0.00094 0.00117 0.03100 13 R13 0.01282 -0.01282 0.00007 0.03210 14 R14 0.00529 -0.00529 0.00083 0.03325 15 R15 -0.00168 0.00168 0.00107 0.03372 16 R16 -0.00099 0.00099 0.00011 0.03764 17 R17 0.03952 -0.03952 -0.00067 0.04229 18 R18 0.00450 -0.00450 -0.00269 0.04375 19 R19 0.01308 -0.01308 -0.00022 0.04870 20 R20 0.03954 -0.03954 -0.00047 0.05272 21 R21 0.00452 -0.00452 0.00011 0.05399 22 R22 -0.00100 0.00100 0.00005 0.06119 23 R23 0.00206 -0.00206 0.00177 0.06463 24 R24 0.17886 -0.17886 -0.00022 0.06833 25 R25 -0.02668 0.02668 -0.00186 0.07096 26 R26 -0.00144 0.00144 0.00142 0.07466 27 R27 -0.00141 0.00141 0.00179 0.07589 28 A1 0.00247 -0.00247 -0.00039 0.08532 29 A2 -0.00189 0.00189 0.00008 0.08593 30 A3 -0.00052 0.00052 0.00114 0.09937 31 A4 -0.00415 0.00415 -0.00032 0.10168 32 A5 0.10644 -0.10644 -0.00200 0.11280 33 A6 0.08597 -0.08597 -0.00287 0.11695 34 A7 -0.00854 0.00854 -0.00139 0.14102 35 A8 0.01978 -0.01978 0.00043 0.15784 36 A9 0.02479 -0.02479 -0.00164 0.15935 37 A10 -0.03961 0.03961 -0.00120 0.17836 38 A11 0.02536 -0.02536 0.00566 0.20675 39 A12 -0.00958 0.00958 -0.00139 0.24957 40 A13 0.00352 -0.00352 0.00229 0.25050 41 A14 -0.04002 0.04002 0.00251 0.25291 42 A15 0.11025 -0.11025 0.00253 0.27374 43 A16 -0.01777 0.01777 0.00240 0.28857 44 A17 0.03775 -0.03775 -0.00458 0.29180 45 A18 0.00495 -0.00495 -0.00268 0.30379 46 A19 -0.00274 0.00274 -0.00094 0.31152 47 A20 -0.00242 0.00242 0.00026 0.31292 48 A21 0.00563 -0.00563 -0.00029 0.31430 49 A22 -0.00689 0.00689 0.00038 0.31434 50 A23 0.00177 -0.00177 -0.00110 0.32145 51 A24 -0.00089 0.00089 -0.00064 0.32674 52 A25 -0.00061 0.00061 -0.00159 0.32688 53 A26 0.00435 -0.00435 -0.00228 0.33074 54 A27 0.00273 -0.00273 0.00002 0.34020 55 A28 0.06271 -0.06271 -0.00004 0.34046 56 A29 0.05002 -0.05002 0.00021 0.34068 57 A30 0.00475 -0.00475 0.00107 0.36703 58 A31 -0.03053 0.03053 -0.00363 0.37839 59 A32 -0.00261 0.00261 0.00302 0.39230 60 A33 -0.01668 0.01668 -0.01448 0.39939 61 A34 0.08328 -0.08328 -0.00533 0.43822 62 A35 0.02666 -0.02666 -0.00006 0.96224 63 A36 0.02016 -0.02016 -0.00233 0.96268 64 A37 -0.03097 0.03097 0.000001000.00000 65 A38 -0.00392 0.00392 0.000001000.00000 66 A39 -0.01700 0.01700 0.000001000.00000 67 A40 -0.01461 0.01461 0.000001000.00000 68 A41 -0.00139 0.00139 0.000001000.00000 69 A42 0.01604 -0.01604 0.000001000.00000 70 A43 0.00441 -0.00441 0.000001000.00000 71 A44 -0.00186 0.00186 0.000001000.00000 72 A45 -0.00245 0.00245 0.000001000.00000 73 A46 -0.13508 0.13508 0.000001000.00000 74 A47 -0.13371 0.13371 0.000001000.00000 75 A48 -0.01399 0.01399 0.000001000.00000 76 A49 -0.00625 0.00625 0.000001000.00000 77 A50 0.02003 -0.02003 0.000001000.00000 78 A51 -0.01353 0.01353 0.000001000.00000 79 A52 -0.00605 0.00605 0.000001000.00000 80 A53 0.01928 -0.01928 0.000001000.00000 81 D1 -0.00332 0.00332 0.000001000.00000 82 D2 -0.06258 0.06258 0.000001000.00000 83 D3 -0.16590 0.16590 0.000001000.00000 84 D4 -0.14766 0.14766 0.000001000.00000 85 D5 -0.00195 0.00195 0.000001000.00000 86 D6 -0.06122 0.06122 0.000001000.00000 87 D7 -0.16453 0.16453 0.000001000.00000 88 D8 -0.14630 0.14630 0.000001000.00000 89 D9 0.00619 -0.00619 0.000001000.00000 90 D10 0.00516 -0.00516 0.000001000.00000 91 D11 -0.00017 0.00017 0.000001000.00000 92 D12 -0.12187 0.12187 0.000001000.00000 93 D13 -0.15228 0.15228 0.000001000.00000 94 D14 0.12246 -0.12246 0.000001000.00000 95 D15 0.00077 -0.00077 0.000001000.00000 96 D16 -0.02965 0.02965 0.000001000.00000 97 D17 0.13036 -0.13036 0.000001000.00000 98 D18 -0.02176 0.02176 0.000001000.00000 99 D19 0.15729 -0.15729 0.000001000.00000 100 D20 0.03559 -0.03559 0.000001000.00000 101 D21 0.00517 -0.00517 0.000001000.00000 102 D22 0.01892 -0.01892 0.000001000.00000 103 D23 0.03261 -0.03261 0.000001000.00000 104 D24 0.03442 -0.03442 0.000001000.00000 105 D25 -0.00786 0.00786 0.000001000.00000 106 D26 0.00583 -0.00583 0.000001000.00000 107 D27 0.00764 -0.00764 0.000001000.00000 108 D28 0.01981 -0.01981 0.000001000.00000 109 D29 0.03351 -0.03351 0.000001000.00000 110 D30 0.03531 -0.03531 0.000001000.00000 111 D31 0.17048 -0.17048 0.000001000.00000 112 D32 0.03249 -0.03249 0.000001000.00000 113 D33 0.00352 -0.00352 0.000001000.00000 114 D34 -0.00230 0.00230 0.000001000.00000 115 D35 0.04359 -0.04359 0.000001000.00000 116 D36 0.03777 -0.03777 0.000001000.00000 117 D37 0.15051 -0.15051 0.000001000.00000 118 D38 0.14469 -0.14469 0.000001000.00000 119 D39 0.01072 -0.01072 0.000001000.00000 120 D40 -0.00687 0.00687 0.000001000.00000 121 D41 -0.00524 0.00524 0.000001000.00000 122 D42 -0.02407 0.02407 0.000001000.00000 123 D43 -0.04166 0.04166 0.000001000.00000 124 D44 -0.04003 0.04003 0.000001000.00000 125 D45 -0.01345 0.01345 0.000001000.00000 126 D46 -0.03103 0.03103 0.000001000.00000 127 D47 -0.02940 0.02940 0.000001000.00000 128 D48 -0.00615 0.00615 0.000001000.00000 129 D49 -0.00149 0.00149 0.000001000.00000 130 D50 0.00699 -0.00699 0.000001000.00000 131 D51 -0.08697 0.08697 0.000001000.00000 132 D52 0.04215 -0.04215 0.000001000.00000 133 D53 0.00315 -0.00315 0.000001000.00000 134 D54 -0.09080 0.09080 0.000001000.00000 135 D55 0.03831 -0.03831 0.000001000.00000 136 D56 0.00690 -0.00690 0.000001000.00000 137 D57 -0.08705 0.08705 0.000001000.00000 138 D58 0.04206 -0.04206 0.000001000.00000 139 D59 -0.06291 0.06291 0.000001000.00000 140 D60 -0.06784 0.06784 0.000001000.00000 141 D61 -0.06210 0.06210 0.000001000.00000 142 D62 -0.06022 0.06022 0.000001000.00000 143 D63 -0.06514 0.06514 0.000001000.00000 144 D64 -0.05941 0.05941 0.000001000.00000 145 D65 -0.06571 0.06571 0.000001000.00000 146 D66 -0.07063 0.07063 0.000001000.00000 147 D67 -0.06490 0.06490 0.000001000.00000 148 D68 0.03353 -0.03353 0.000001000.00000 149 D69 0.03251 -0.03251 0.000001000.00000 150 D70 0.13348 -0.13348 0.000001000.00000 151 D71 0.13247 -0.13247 0.000001000.00000 152 D72 0.00089 -0.00089 0.000001000.00000 153 D73 -0.00012 0.00012 0.000001000.00000 154 D74 0.09783 -0.09783 0.000001000.00000 155 D75 0.10570 -0.10570 0.000001000.00000 156 D76 0.10727 -0.10727 0.000001000.00000 157 D77 0.17849 -0.17849 0.000001000.00000 158 D78 0.18636 -0.18636 0.000001000.00000 159 D79 0.18793 -0.18793 0.000001000.00000 160 D80 0.03647 -0.03647 0.000001000.00000 161 D81 0.04435 -0.04435 0.000001000.00000 162 D82 0.04591 -0.04591 0.000001000.00000 163 D83 -0.03358 0.03358 0.000001000.00000 164 D84 -0.03295 0.03295 0.000001000.00000 165 D85 -0.14324 0.14324 0.000001000.00000 166 D86 -0.14261 0.14261 0.000001000.00000 167 D87 0.00165 -0.00165 0.000001000.00000 168 D88 0.00228 -0.00228 0.000001000.00000 169 D89 -0.00370 0.00370 0.000001000.00000 170 D90 -0.07322 0.07322 0.000001000.00000 171 D91 0.00543 -0.00543 0.000001000.00000 172 D92 -0.06409 0.06409 0.000001000.00000 173 D93 0.00247 -0.00247 0.000001000.00000 174 D94 -0.06705 0.06705 0.000001000.00000 175 D95 -0.01952 0.01952 0.000001000.00000 176 D96 -0.02234 0.02234 0.000001000.00000 177 D97 -0.01684 0.01684 0.000001000.00000 178 D98 -0.01966 0.01966 0.000001000.00000 RFO step: Lambda0=3.983200033D-03 Lambda=-8.66468007D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.03792777 RMS(Int)= 0.00099393 Iteration 2 RMS(Cart)= 0.00090195 RMS(Int)= 0.00046418 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00046418 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82017 -0.00079 0.00000 -0.00173 -0.00170 2.81848 R2 2.68047 -0.01019 0.00000 -0.00702 -0.00698 2.67349 R3 2.30347 -0.00259 0.00000 -0.00284 -0.00284 2.30064 R4 2.61780 -0.01447 0.00000 -0.02974 -0.03025 2.58756 R5 4.37441 0.00792 0.00000 0.11921 0.11978 4.49419 R6 4.64992 0.00315 0.00000 0.19946 0.19876 4.84868 R7 2.08249 -0.00643 0.00000 -0.00750 -0.00750 2.07498 R8 2.82860 -0.00217 0.00000 -0.00235 -0.00239 2.82621 R9 4.39370 0.00733 0.00000 0.07595 0.07560 4.46930 R10 2.07320 -0.00443 0.00000 -0.00156 -0.00156 2.07165 R11 2.68872 -0.01163 0.00000 -0.00861 -0.00860 2.68011 R12 2.30479 -0.00385 0.00000 -0.00357 -0.00357 2.30122 R13 2.82873 -0.00751 0.00000 -0.00996 -0.00999 2.81874 R14 2.87654 -0.00205 0.00000 0.00085 0.00129 2.87782 R15 2.12380 0.00068 0.00000 0.00228 0.00228 2.12608 R16 2.12166 -0.00049 0.00000 -0.00288 -0.00288 2.11878 R17 2.60649 -0.01584 0.00000 -0.02509 -0.02495 2.58154 R18 2.08969 -0.00251 0.00000 -0.00274 -0.00274 2.08694 R19 2.83897 -0.00926 0.00000 -0.01156 -0.01228 2.82669 R20 2.61049 -0.01804 0.00000 -0.02931 -0.02939 2.58109 R21 2.09027 -0.00282 0.00000 -0.00309 -0.00309 2.08718 R22 2.12159 0.00090 0.00000 0.00034 0.00034 2.12193 R23 2.11383 0.00163 0.00000 0.00182 0.00197 2.11581 R24 3.95852 -0.00131 0.00000 0.10767 0.10863 4.06715 R25 2.68840 -0.00120 0.00000 0.01439 0.01445 2.70284 R26 2.07759 0.00012 0.00000 -0.00043 -0.00043 2.07717 R27 2.07812 -0.00004 0.00000 -0.00103 -0.00103 2.07709 A1 1.86917 0.00619 0.00000 0.00507 0.00497 1.87414 A2 2.35044 0.00164 0.00000 0.00268 0.00272 2.35316 A3 2.06251 -0.00778 0.00000 -0.00750 -0.00745 2.05506 A4 1.89937 -0.00348 0.00000 -0.00213 -0.00219 1.89718 A5 1.61292 0.00282 0.00000 0.03974 0.03952 1.65243 A6 2.47899 0.00129 0.00000 -0.00554 -0.00569 2.47329 A7 2.05892 0.00280 0.00000 0.01510 0.01589 2.07482 A8 1.80361 0.00110 0.00000 0.00488 0.00523 1.80884 A9 1.66185 0.00217 0.00000 0.02777 0.02753 1.68939 A10 2.26359 0.00077 0.00000 -0.01467 -0.01548 2.24810 A11 1.61434 -0.00331 0.00000 -0.02988 -0.03034 1.58400 A12 1.87031 -0.00149 0.00000 0.00249 0.00267 1.87298 A13 1.92938 -0.00113 0.00000 -0.00987 -0.01021 1.91917 A14 2.21672 0.00193 0.00000 -0.00118 -0.00197 2.21475 A15 1.59481 0.00291 0.00000 0.03809 0.03822 1.63303 A16 2.09648 0.00064 0.00000 0.00786 0.00826 2.10475 A17 1.60143 -0.00342 0.00000 -0.03769 -0.03792 1.56351 A18 1.88188 0.00592 0.00000 0.00297 0.00274 1.88462 A19 2.36018 -0.00069 0.00000 -0.00024 -0.00014 2.36004 A20 2.04021 -0.00519 0.00000 -0.00305 -0.00296 2.03725 A21 1.89749 -0.00703 0.00000 -0.01120 -0.01134 1.88615 A22 1.97701 0.00024 0.00000 0.00938 0.00870 1.98571 A23 1.87315 -0.00062 0.00000 -0.00909 -0.00867 1.86448 A24 1.91766 0.00029 0.00000 0.00392 0.00379 1.92145 A25 1.91236 -0.00008 0.00000 -0.01266 -0.01279 1.89957 A26 1.91522 0.00008 0.00000 0.00712 0.00755 1.92278 A27 1.86468 0.00006 0.00000 0.00035 0.00029 1.86497 A28 1.59417 0.00101 0.00000 -0.01173 -0.01247 1.58170 A29 1.67556 -0.00192 0.00000 0.00849 0.00918 1.68474 A30 1.81393 -0.00241 0.00000 -0.03226 -0.03237 1.78156 A31 2.11502 -0.00152 0.00000 -0.00013 -0.00035 2.11467 A32 2.00021 0.00153 0.00000 0.01043 0.01036 2.01057 A33 2.08973 0.00134 0.00000 0.00399 0.00372 2.09344 A34 1.54379 0.00043 0.00000 0.00841 0.00750 1.55129 A35 1.74401 -0.00256 0.00000 -0.01216 -0.01187 1.73214 A36 1.77631 -0.00140 0.00000 -0.02568 -0.02519 1.75112 A37 2.12476 0.00032 0.00000 -0.00280 -0.00257 2.12219 A38 2.00796 -0.00003 0.00000 0.00498 0.00472 2.01268 A39 2.07886 0.00114 0.00000 0.00947 0.00910 2.08796 A40 1.99068 -0.00072 0.00000 0.00100 0.00051 1.99119 A41 1.90130 0.00167 0.00000 -0.01287 -0.01353 1.88777 A42 1.93306 -0.00168 0.00000 0.01325 0.01511 1.94816 A43 1.87494 -0.00090 0.00000 -0.00866 -0.00782 1.86712 A44 1.87540 0.00221 0.00000 0.00894 0.00713 1.88253 A45 1.88495 -0.00059 0.00000 -0.00227 -0.00230 1.88265 A46 1.59289 -0.00044 0.00000 -0.03618 -0.03643 1.55647 A47 2.00053 -0.00268 0.00000 -0.04302 -0.04465 1.95588 A48 2.06519 0.00166 0.00000 0.00555 0.00548 2.07067 A49 2.10506 0.00107 0.00000 0.00688 0.00684 2.11190 A50 2.10795 -0.00284 0.00000 -0.01367 -0.01364 2.09431 A51 2.06671 0.00152 0.00000 0.00266 0.00240 2.06911 A52 2.10479 0.00074 0.00000 0.00844 0.00861 2.11340 A53 2.10226 -0.00231 0.00000 -0.01130 -0.01120 2.09106 D1 -0.08930 0.00065 0.00000 -0.01181 -0.01176 -0.10106 D2 -1.92141 -0.00108 0.00000 -0.03119 -0.03161 -1.95302 D3 -2.29501 0.00069 0.00000 -0.05930 -0.05881 -2.35382 D4 2.71922 0.00094 0.00000 -0.01977 -0.02014 2.69908 D5 2.99974 0.00171 0.00000 -0.00584 -0.00576 2.99398 D6 1.16764 -0.00002 0.00000 -0.02522 -0.02561 1.14203 D7 0.79404 0.00175 0.00000 -0.05333 -0.05281 0.74123 D8 -0.47493 0.00200 0.00000 -0.01380 -0.01413 -0.48906 D9 0.11043 -0.00094 0.00000 0.02327 0.02313 0.13355 D10 -2.98878 -0.00204 0.00000 0.01818 0.01804 -2.97074 D11 0.03290 -0.00067 0.00000 -0.00466 -0.00472 0.02818 D12 -1.68095 -0.00290 0.00000 -0.04510 -0.04522 -1.72617 D13 2.70204 0.00171 0.00000 0.01804 0.01810 2.72014 D14 1.73060 0.00185 0.00000 0.04002 0.03994 1.77053 D15 0.01675 -0.00039 0.00000 -0.00042 -0.00056 0.01619 D16 -1.88345 0.00423 0.00000 0.06272 0.06276 -1.82069 D17 2.65395 0.00015 0.00000 0.00988 0.01007 2.66402 D18 -0.96010 0.00253 0.00000 0.03257 0.03289 -0.92720 D19 -2.72400 -0.00136 0.00000 -0.00352 -0.00365 -2.72765 D20 1.84534 -0.00359 0.00000 -0.04396 -0.04415 1.80119 D21 -0.05485 0.00102 0.00000 0.01918 0.01917 -0.03568 D22 3.04409 -0.00178 0.00000 0.00748 0.00811 3.05220 D23 0.91526 -0.00199 0.00000 0.00968 0.01026 0.92552 D24 -1.22712 -0.00182 0.00000 0.01265 0.01277 -1.21435 D25 1.12432 0.00092 0.00000 -0.00159 -0.00143 1.12289 D26 -1.00451 0.00071 0.00000 0.00061 0.00072 -1.00379 D27 3.13630 0.00089 0.00000 0.00358 0.00324 3.13953 D28 -1.17712 0.00099 0.00000 0.02337 0.02407 -1.15304 D29 2.97724 0.00078 0.00000 0.02557 0.02622 3.00346 D30 0.83486 0.00096 0.00000 0.02853 0.02874 0.86359 D31 1.00233 -0.00330 0.00000 0.08060 0.08073 1.08306 D32 -1.26787 -0.00162 0.00000 0.04289 0.04324 -1.22463 D33 0.03476 0.00014 0.00000 0.01925 0.01935 0.05411 D34 3.12676 0.00094 0.00000 0.01059 0.01057 3.13733 D35 1.98976 -0.00029 0.00000 0.02225 0.02244 2.01220 D36 -1.20143 0.00051 0.00000 0.01359 0.01366 -1.18776 D37 -2.67326 -0.00252 0.00000 0.00121 0.00143 -2.67183 D38 0.41874 -0.00172 0.00000 -0.00745 -0.00734 0.41140 D39 -1.13760 0.00088 0.00000 -0.00338 -0.00308 -1.14068 D40 0.98381 -0.00070 0.00000 -0.00435 -0.00437 0.97944 D41 3.12490 -0.00065 0.00000 -0.00617 -0.00626 3.11864 D42 -3.03855 0.00149 0.00000 -0.01996 -0.01970 -3.05825 D43 -0.91714 -0.00009 0.00000 -0.02093 -0.02099 -0.93813 D44 1.22395 -0.00004 0.00000 -0.02275 -0.02288 1.20107 D45 1.14686 0.00086 0.00000 -0.02800 -0.02731 1.11955 D46 -3.01491 -0.00072 0.00000 -0.02897 -0.02860 -3.04351 D47 -0.87383 -0.00067 0.00000 -0.03079 -0.03049 -0.90431 D48 -0.09161 0.00065 0.00000 -0.02618 -0.02602 -0.11764 D49 3.08914 -0.00006 0.00000 -0.01939 -0.01916 3.06998 D50 1.10147 0.00046 0.00000 0.05403 0.05482 1.15629 D51 -0.60617 0.00226 0.00000 0.05128 0.05173 -0.55443 D52 2.95144 -0.00150 0.00000 0.01414 0.01426 2.96569 D53 -3.06859 0.00009 0.00000 0.03772 0.03819 -3.03040 D54 1.50696 0.00188 0.00000 0.03498 0.03510 1.54206 D55 -1.21862 -0.00187 0.00000 -0.00216 -0.00237 -1.22100 D56 -1.04731 -0.00004 0.00000 0.03515 0.03570 -1.01161 D57 -2.75495 0.00176 0.00000 0.03241 0.03261 -2.72233 D58 0.80266 -0.00199 0.00000 -0.00473 -0.00486 0.79779 D59 0.17463 -0.00006 0.00000 -0.06003 -0.06037 0.11426 D60 2.26891 -0.00049 0.00000 -0.07960 -0.07946 2.18945 D61 -1.94352 -0.00117 0.00000 -0.08243 -0.08176 -2.02528 D62 -1.91623 0.00062 0.00000 -0.04578 -0.04608 -1.96232 D63 0.17804 0.00019 0.00000 -0.06536 -0.06518 0.11287 D64 2.24880 -0.00050 0.00000 -0.06818 -0.06748 2.18132 D65 2.32475 0.00055 0.00000 -0.04295 -0.04331 2.28144 D66 -1.86416 0.00012 0.00000 -0.06253 -0.06240 -1.92656 D67 0.20660 -0.00057 0.00000 -0.06536 -0.06470 0.14190 D68 -1.17338 -0.00078 0.00000 0.00137 0.00151 -1.17187 D69 1.86189 -0.00220 0.00000 -0.01269 -0.01265 1.84925 D70 0.48864 -0.00103 0.00000 -0.00725 -0.00760 0.48104 D71 -2.75927 -0.00244 0.00000 -0.02132 -0.02176 -2.78102 D72 -3.08984 0.00291 0.00000 0.03317 0.03310 -3.05675 D73 -0.05457 0.00150 0.00000 0.01911 0.01894 -0.03563 D74 -1.39290 0.00110 0.00000 0.04799 0.04786 -1.34504 D75 2.78126 0.00007 0.00000 0.06976 0.07002 2.85128 D76 0.75689 0.00010 0.00000 0.07225 0.07307 0.82996 D77 0.36500 -0.00163 0.00000 0.03865 0.03831 0.40331 D78 -1.74402 -0.00265 0.00000 0.06042 0.06047 -1.68355 D79 2.51479 -0.00262 0.00000 0.06292 0.06352 2.57832 D80 3.10514 0.00245 0.00000 0.07206 0.07184 -3.10620 D81 0.99612 0.00142 0.00000 0.09383 0.09400 1.09012 D82 -1.02825 0.00145 0.00000 0.09633 0.09706 -0.93120 D83 1.12208 0.00097 0.00000 0.00720 0.00674 1.12883 D84 -1.87308 0.00146 0.00000 0.00974 0.00915 -1.86393 D85 -0.52478 0.00201 0.00000 0.00546 0.00584 -0.51894 D86 2.76325 0.00249 0.00000 0.00800 0.00824 2.77149 D87 3.03400 -0.00195 0.00000 -0.02811 -0.02798 3.00602 D88 0.03884 -0.00147 0.00000 -0.02557 -0.02557 0.01326 D89 1.48258 -0.00153 0.00000 -0.03498 -0.03511 1.44748 D90 1.70744 -0.00187 0.00000 -0.08137 -0.07998 1.62746 D91 -0.70220 -0.00105 0.00000 -0.05100 -0.05089 -0.75309 D92 -0.47735 -0.00139 0.00000 -0.09739 -0.09576 -0.57311 D93 -2.71996 -0.00083 0.00000 -0.04433 -0.04424 -2.76420 D94 -2.49511 -0.00117 0.00000 -0.09072 -0.08911 -2.58422 D95 0.08998 -0.00094 0.00000 -0.02195 -0.02225 0.06773 D96 3.08536 -0.00116 0.00000 -0.02277 -0.02293 3.06244 D97 -2.94511 0.00023 0.00000 -0.00917 -0.00953 -2.95464 D98 0.05027 0.00001 0.00000 -0.00999 -0.01020 0.04007 Item Value Threshold Converged? Maximum Force 0.018039 0.000450 NO RMS Force 0.003343 0.000300 NO Maximum Displacement 0.151058 0.001800 NO RMS Displacement 0.038071 0.001200 NO Predicted change in Energy=-5.619169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.931317 0.193438 -0.463888 2 6 0 0.769825 1.128304 -0.502060 3 6 0 0.210617 1.184914 0.746537 4 6 0 1.029280 0.309429 1.640984 5 8 0 2.117689 -0.194190 0.883899 6 8 0 0.991282 -0.000056 2.818140 7 8 0 2.666016 -0.297197 -1.301542 8 6 0 -2.394789 0.625357 -0.144572 9 6 0 -1.682059 -0.229607 0.848382 10 6 0 -0.647673 -0.371672 -1.683891 11 6 0 -1.765412 0.610591 -1.531231 12 1 0 -3.446002 0.231316 -0.218549 13 1 0 -2.468045 1.677640 0.235494 14 1 0 -2.558317 0.322845 -2.272420 15 1 0 -1.376733 1.620494 -1.818658 16 6 0 -1.041590 -1.373844 0.465328 17 6 0 -0.538527 -1.463523 -0.870559 18 1 0 -0.153244 -0.374829 -2.671525 19 1 0 -2.007832 -0.104562 1.896168 20 1 0 0.044618 -2.343426 -1.176900 21 1 0 -0.812841 -2.165337 1.192948 22 1 0 -0.388491 2.003160 1.162887 23 1 0 0.703300 1.858296 -1.319596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491473 0.000000 3 C 2.325717 1.369275 0.000000 4 C 2.292948 2.308791 1.495566 0.000000 5 O 1.414751 2.342352 2.357482 1.418254 0.000000 6 O 3.419475 3.513683 2.511001 1.217752 2.246724 7 O 1.217444 2.503350 3.524239 3.421310 2.255532 8 C 4.359324 3.224211 2.809861 3.874567 4.700199 9 C 3.867493 3.111166 2.365050 2.875785 3.800079 10 C 2.908427 2.378224 3.011080 3.785613 3.777867 11 C 3.870276 2.784716 3.069652 4.238390 4.643167 12 H 5.383046 4.319510 3.900206 4.846867 5.687804 13 H 4.695356 3.365941 2.771132 4.009824 4.995311 14 H 4.841936 3.854798 4.186199 5.309027 5.665219 15 H 3.849037 2.565813 3.047891 4.413266 4.775760 16 C 3.486831 3.236945 2.862577 2.916175 3.398210 17 C 3.001837 2.926626 3.192246 3.450974 3.427070 18 H 3.089010 2.796076 3.774698 4.523750 4.222654 19 H 4.601691 3.871283 2.811746 3.075802 4.248841 20 H 3.240941 3.610297 4.021984 3.993454 3.628186 21 H 3.979865 4.028145 3.531420 3.117469 3.545270 22 H 3.361993 2.208872 1.096268 2.259951 3.344715 23 H 2.238752 1.098034 2.228247 3.357125 3.326948 6 7 8 9 10 6 O 0.000000 7 O 4.456995 0.000000 8 C 4.542496 5.272706 0.000000 9 C 3.328571 4.851030 1.491611 0.000000 10 C 4.805471 3.336506 2.532979 2.739077 0.000000 11 C 5.185487 4.529281 1.522878 2.524963 1.495822 12 H 5.381868 6.229684 1.125074 2.112413 3.215815 13 H 4.631594 5.711483 1.121211 2.151975 3.346262 14 H 6.214315 5.349832 2.155457 3.288227 2.116430 15 H 5.452850 4.504305 2.197567 3.260246 2.125656 16 C 3.399350 4.245862 2.489966 1.366093 2.403885 17 C 4.253063 3.437318 2.887245 2.405197 1.365856 18 H 5.620215 3.135459 3.522838 3.840327 1.104487 19 H 3.139369 5.666331 2.201621 1.104363 3.839036 20 H 4.727356 3.327809 3.978704 3.398738 2.150378 21 H 3.253390 4.670640 3.475556 2.149725 3.394219 22 H 2.942195 4.549182 2.762792 2.599515 3.716335 23 H 4.545026 2.915257 3.535389 3.840495 2.632602 11 12 13 14 15 11 C 0.000000 12 H 2.165957 0.000000 13 H 2.180276 1.803998 0.000000 14 H 1.122879 2.239364 2.851885 0.000000 15 H 1.119638 2.961763 2.326750 1.812714 0.000000 16 C 2.906571 2.970762 3.376263 3.560124 3.780870 17 C 2.498737 3.427974 3.848804 3.039059 3.333563 18 H 2.206901 4.150513 4.245196 2.535825 2.491109 19 H 3.509597 2.579375 2.479088 4.226445 4.144157 20 H 3.482525 4.442090 4.947454 3.883869 4.259667 21 H 4.004288 3.830118 4.292422 4.609394 4.870345 22 H 3.330680 3.794229 2.300123 4.396923 3.164280 23 H 2.774183 4.590869 3.536717 3.728756 2.152243 16 17 18 19 20 16 C 0.000000 17 C 1.430283 0.000000 18 H 3.409845 2.139434 0.000000 19 H 2.142896 3.414734 4.937242 0.000000 20 H 2.194733 1.099151 2.479602 4.320742 0.000000 21 H 1.099189 2.196782 4.309889 2.483811 2.526486 22 H 3.509599 4.021853 4.518062 2.757256 4.955300 23 H 4.083788 3.574667 2.747404 4.641571 4.255431 21 22 23 21 H 0.000000 22 H 4.190149 0.000000 23 H 4.980078 2.715826 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 1.540385 -1.113728 -0.235822 2 6 0 0.430553 -0.700162 -1.142313 3 6 0 0.338725 0.665966 -1.128943 4 6 0 1.423569 1.176243 -0.234822 5 8 0 2.185676 0.064795 0.207130 6 8 0 1.798634 2.276515 0.128007 7 8 0 1.942706 -2.177595 0.198337 8 6 0 -2.409599 0.704378 -0.545369 9 6 0 -1.390100 1.344640 0.335308 10 6 0 -1.297200 -1.392860 0.337887 11 6 0 -2.300173 -0.813252 -0.608466 12 1 0 -3.418122 0.978874 -0.129048 13 1 0 -2.354632 1.139133 -1.577397 14 1 0 -3.298684 -1.247831 -0.334650 15 1 0 -2.043161 -1.165836 -1.639590 16 6 0 -0.913409 0.706138 1.444944 17 6 0 -0.904259 -0.724013 1.462077 18 1 0 -1.176024 -2.489379 0.284451 19 1 0 -1.333175 2.445325 0.265525 20 1 0 -0.456773 -1.257410 2.312592 21 1 0 -0.440354 1.268523 2.262354 22 1 0 -0.085098 1.304821 -1.912550 23 1 0 0.078934 -1.406040 -1.906367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2159965 0.8494853 0.6534388 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 466.2123414949 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.003828 0.009262 0.010077 Ang= -1.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.549550207772E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008374787 -0.003923770 0.009106822 2 6 0.010935984 0.013082782 -0.001246389 3 6 0.018100462 0.013826332 0.005983504 4 6 0.005106924 0.001227153 -0.006786430 5 8 -0.003087919 -0.004170380 -0.000500775 6 8 0.000834834 -0.000710693 0.000190957 7 8 0.004421761 0.001429619 0.001898687 8 6 0.008473031 0.001502719 0.000822966 9 6 -0.019871106 -0.014001747 -0.001760742 10 6 -0.019065690 -0.014952391 -0.011173765 11 6 0.009176320 -0.004180564 0.003150646 12 1 -0.000864707 0.000122243 0.000533802 13 1 -0.000054799 0.000444055 -0.000383585 14 1 -0.000353635 0.000857751 -0.002459986 15 1 -0.004162393 0.003129410 0.000571646 16 6 -0.002256133 0.007554395 0.000371553 17 6 0.003364181 0.008573707 -0.000660020 18 1 0.002222737 0.003337540 0.002764417 19 1 0.004686004 0.003245327 -0.000416096 20 1 0.001872698 -0.000227571 0.001886936 21 1 0.002536782 -0.000495218 -0.000424757 22 1 -0.006675251 -0.008507138 -0.001598670 23 1 -0.006965298 -0.007163559 0.000129279 ------------------------------------------------------------------- Cartesian Forces: Max 0.019871106 RMS 0.006711355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007414768 RMS 0.001969995 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04133 0.00144 0.00924 0.01082 0.01163 Eigenvalues --- 0.01648 0.01855 0.02003 0.02220 0.02553 Eigenvalues --- 0.02929 0.03110 0.03219 0.03350 0.03396 Eigenvalues --- 0.03842 0.04189 0.04420 0.04906 0.05284 Eigenvalues --- 0.05392 0.06133 0.06369 0.06834 0.07138 Eigenvalues --- 0.07519 0.07626 0.08503 0.08680 0.09949 Eigenvalues --- 0.10173 0.11408 0.12036 0.14101 0.15770 Eigenvalues --- 0.15922 0.17949 0.20654 0.24953 0.25040 Eigenvalues --- 0.25276 0.27437 0.29037 0.29265 0.30442 Eigenvalues --- 0.31124 0.31292 0.31430 0.31435 0.32171 Eigenvalues --- 0.32674 0.32693 0.33076 0.34045 0.34046 Eigenvalues --- 0.34096 0.36818 0.37941 0.39199 0.40412 Eigenvalues --- 0.44076 0.96224 0.963001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R5 D77 D79 D78 1 0.52160 0.47401 -0.15644 -0.15214 -0.14547 D38 D19 D13 A46 D85 1 -0.14160 -0.13746 0.13617 0.13126 0.12750 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00214 0.00732 0.01443 -0.04133 2 R2 -0.00147 0.00591 0.00670 0.00144 3 R3 0.00085 -0.00004 0.00209 0.00924 4 R4 0.04414 -0.09148 -0.00019 0.01082 5 R5 -0.30705 0.47401 0.00260 0.01163 6 R6 0.21982 -0.08342 -0.00294 0.01648 7 R7 -0.00148 -0.00517 0.00102 0.01855 8 R8 0.00339 0.00571 0.00005 0.02003 9 R9 -0.36379 0.52160 -0.00121 0.02220 10 R10 0.00794 -0.00173 -0.00089 0.02553 11 R11 -0.00056 0.00931 -0.00074 0.02929 12 R12 0.00085 0.00178 0.00163 0.03110 13 R13 0.01417 -0.00688 -0.00055 0.03219 14 R14 0.00630 0.00844 0.00091 0.03350 15 R15 -0.00171 0.00254 0.00254 0.03396 16 R16 -0.00106 0.00113 0.00205 0.03842 17 R17 0.04146 -0.08647 -0.00188 0.04189 18 R18 0.00461 -0.00111 0.00405 0.04420 19 R19 0.01220 -0.00731 -0.00185 0.04906 20 R20 0.04093 -0.08700 -0.00049 0.05284 21 R21 0.00461 -0.00056 0.00187 0.05392 22 R22 -0.00105 -0.00098 0.00000 0.06133 23 R23 0.00380 0.01135 0.00251 0.06369 24 R24 0.17957 -0.07931 -0.00206 0.06834 25 R25 -0.02714 0.09640 -0.00497 0.07138 26 R26 -0.00155 0.00326 0.00077 0.07519 27 R27 -0.00154 0.00314 0.00375 0.07626 28 A1 0.00345 -0.01782 -0.00018 0.08503 29 A2 -0.00215 0.00775 -0.00034 0.08680 30 A3 -0.00120 0.01051 -0.00083 0.09949 31 A4 -0.00543 0.01629 0.00116 0.10173 32 A5 0.10588 -0.07451 -0.00220 0.11408 33 A6 0.08142 -0.08324 -0.00529 0.12036 34 A7 -0.00684 0.00274 -0.00213 0.14101 35 A8 0.02125 -0.02312 0.00053 0.15770 36 A9 0.02527 -0.01494 -0.00276 0.15922 37 A10 -0.04271 0.03058 -0.00154 0.17949 38 A11 0.02757 -0.03846 0.00808 0.20654 39 A12 -0.00902 0.01921 -0.00166 0.24953 40 A13 0.00180 -0.00235 0.00313 0.25040 41 A14 -0.03983 0.03009 0.00391 0.25276 42 A15 0.11004 -0.07299 0.00260 0.27437 43 A16 -0.01596 0.00561 0.00025 0.29037 44 A17 0.03887 -0.04981 -0.00555 0.29265 45 A18 0.00503 -0.01971 -0.00149 0.30442 46 A19 -0.00292 0.00365 -0.00004 0.31124 47 A20 -0.00234 0.01483 0.00059 0.31292 48 A21 0.00547 -0.00260 -0.00048 0.31430 49 A22 -0.00604 0.01463 0.00157 0.31435 50 A23 0.00241 -0.00884 0.00397 0.32171 51 A24 -0.00207 0.00298 -0.00057 0.32674 52 A25 -0.00201 -0.00924 -0.00154 0.32693 53 A26 0.00512 0.00037 -0.00331 0.33076 54 A27 0.00304 -0.00134 -0.00034 0.34045 55 A28 0.06166 -0.07243 -0.00013 0.34046 56 A29 0.05112 -0.03305 -0.00314 0.34096 57 A30 0.00512 -0.00071 0.00083 0.36818 58 A31 -0.03023 0.01819 -0.00128 0.37941 59 A32 0.00016 0.00741 0.00163 0.39199 60 A33 -0.01536 0.01478 -0.00846 0.40412 61 A34 0.08164 -0.08789 -0.00447 0.44076 62 A35 0.02626 -0.00876 0.00048 0.96224 63 A36 0.02276 -0.02075 0.00061 0.96300 64 A37 -0.03046 0.02237 0.000001000.00000 65 A38 -0.00218 0.00232 0.000001000.00000 66 A39 -0.01527 0.01779 0.000001000.00000 67 A40 -0.01699 0.01529 0.000001000.00000 68 A41 -0.00271 -0.00629 0.000001000.00000 69 A42 0.02035 -0.01464 0.000001000.00000 70 A43 0.00723 -0.01796 0.000001000.00000 71 A44 -0.00402 0.01650 0.000001000.00000 72 A45 -0.00382 0.00652 0.000001000.00000 73 A46 -0.13254 0.13126 0.000001000.00000 74 A47 -0.13363 0.12294 0.000001000.00000 75 A48 -0.01375 0.01619 0.000001000.00000 76 A49 -0.00635 0.00909 0.000001000.00000 77 A50 0.02012 -0.02413 0.000001000.00000 78 A51 -0.01376 0.01587 0.000001000.00000 79 A52 -0.00577 0.00929 0.000001000.00000 80 A53 0.01973 -0.02419 0.000001000.00000 81 D1 -0.00108 -0.02469 0.000001000.00000 82 D2 -0.06267 0.02511 0.000001000.00000 83 D3 -0.16502 0.09870 0.000001000.00000 84 D4 -0.15255 0.11048 0.000001000.00000 85 D5 0.00188 -0.01238 0.000001000.00000 86 D6 -0.05971 0.03742 0.000001000.00000 87 D7 -0.16206 0.11101 0.000001000.00000 88 D8 -0.14959 0.12279 0.000001000.00000 89 D9 0.00377 0.03087 0.000001000.00000 90 D10 0.00146 0.02092 0.000001000.00000 91 D11 -0.00118 0.00763 0.000001000.00000 92 D12 -0.12250 0.08290 0.000001000.00000 93 D13 -0.15452 0.13617 0.000001000.00000 94 D14 0.12171 -0.07819 0.000001000.00000 95 D15 0.00039 -0.00292 0.000001000.00000 96 D16 -0.03163 0.05034 0.000001000.00000 97 D17 0.12797 -0.10525 0.000001000.00000 98 D18 -0.02537 0.02329 0.000001000.00000 99 D19 0.15950 -0.13746 0.000001000.00000 100 D20 0.03818 -0.06219 0.000001000.00000 101 D21 0.00616 -0.00893 0.000001000.00000 102 D22 0.02068 0.00330 0.000001000.00000 103 D23 0.03493 -0.00297 0.000001000.00000 104 D24 0.03569 -0.01264 0.000001000.00000 105 D25 -0.00812 0.01200 0.000001000.00000 106 D26 0.00613 0.00573 0.000001000.00000 107 D27 0.00689 -0.00394 0.000001000.00000 108 D28 0.02300 -0.00234 0.000001000.00000 109 D29 0.03725 -0.00861 0.000001000.00000 110 D30 0.03801 -0.01828 0.000001000.00000 111 D31 0.17337 -0.12088 0.000001000.00000 112 D32 0.03203 -0.01852 0.000001000.00000 113 D33 0.00297 0.01224 0.000001000.00000 114 D34 -0.00226 -0.01554 0.000001000.00000 115 D35 0.04297 -0.01296 0.000001000.00000 116 D36 0.03774 -0.04074 0.000001000.00000 117 D37 0.15224 -0.11382 0.000001000.00000 118 D38 0.14701 -0.14160 0.000001000.00000 119 D39 0.01115 -0.00720 0.000001000.00000 120 D40 -0.00646 -0.00176 0.000001000.00000 121 D41 -0.00461 0.00288 0.000001000.00000 122 D42 -0.02441 0.00231 0.000001000.00000 123 D43 -0.04202 0.00775 0.000001000.00000 124 D44 -0.04017 0.01239 0.000001000.00000 125 D45 -0.01419 0.00215 0.000001000.00000 126 D46 -0.03180 0.00759 0.000001000.00000 127 D47 -0.02995 0.01223 0.000001000.00000 128 D48 -0.00432 -0.02721 0.000001000.00000 129 D49 -0.00011 -0.00514 0.000001000.00000 130 D50 0.00871 0.00504 0.000001000.00000 131 D51 -0.08607 0.08638 0.000001000.00000 132 D52 0.04445 -0.03008 0.000001000.00000 133 D53 0.00419 -0.00370 0.000001000.00000 134 D54 -0.09059 0.07764 0.000001000.00000 135 D55 0.03993 -0.03883 0.000001000.00000 136 D56 0.00805 -0.00864 0.000001000.00000 137 D57 -0.08673 0.07270 0.000001000.00000 138 D58 0.04379 -0.04376 0.000001000.00000 139 D59 -0.06226 0.05122 0.000001000.00000 140 D60 -0.06559 0.03376 0.000001000.00000 141 D61 -0.06000 0.02917 0.000001000.00000 142 D62 -0.06007 0.05951 0.000001000.00000 143 D63 -0.06341 0.04205 0.000001000.00000 144 D64 -0.05782 0.03746 0.000001000.00000 145 D65 -0.06548 0.06632 0.000001000.00000 146 D66 -0.06881 0.04886 0.000001000.00000 147 D67 -0.06322 0.04428 0.000001000.00000 148 D68 0.03388 -0.02354 0.000001000.00000 149 D69 0.03539 -0.01425 0.000001000.00000 150 D70 0.13317 -0.12639 0.000001000.00000 151 D71 0.13468 -0.11710 0.000001000.00000 152 D72 -0.00038 -0.00599 0.000001000.00000 153 D73 0.00113 0.00330 0.000001000.00000 154 D74 0.09800 -0.09354 0.000001000.00000 155 D75 0.10670 -0.08257 0.000001000.00000 156 D76 0.10947 -0.08923 0.000001000.00000 157 D77 0.17689 -0.15644 0.000001000.00000 158 D78 0.18559 -0.14547 0.000001000.00000 159 D79 0.18836 -0.15214 0.000001000.00000 160 D80 0.03389 -0.02868 0.000001000.00000 161 D81 0.04259 -0.01771 0.000001000.00000 162 D82 0.04536 -0.02438 0.000001000.00000 163 D83 -0.03380 0.02187 0.000001000.00000 164 D84 -0.03706 0.01647 0.000001000.00000 165 D85 -0.14129 0.12750 0.000001000.00000 166 D86 -0.14455 0.12211 0.000001000.00000 167 D87 0.00524 -0.00253 0.000001000.00000 168 D88 0.00198 -0.00792 0.000001000.00000 169 D89 -0.00121 -0.01370 0.000001000.00000 170 D90 -0.06446 0.02858 0.000001000.00000 171 D91 0.00942 -0.03512 0.000001000.00000 172 D92 -0.05384 0.00716 0.000001000.00000 173 D93 0.00496 -0.02586 0.000001000.00000 174 D94 -0.05829 0.01641 0.000001000.00000 175 D95 -0.02074 0.01944 0.000001000.00000 176 D96 -0.01971 0.02764 0.000001000.00000 177 D97 -0.02038 0.00793 0.000001000.00000 178 D98 -0.01935 0.01613 0.000001000.00000 RFO step: Lambda0=4.542219103D-03 Lambda=-8.36665233D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.03885082 RMS(Int)= 0.00114061 Iteration 2 RMS(Cart)= 0.00103676 RMS(Int)= 0.00058171 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00058171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81848 0.00140 0.00000 0.00660 0.00672 2.82520 R2 2.67349 -0.00416 0.00000 -0.00327 -0.00338 2.67011 R3 2.30064 0.00079 0.00000 0.00104 0.00104 2.30168 R4 2.58756 -0.00175 0.00000 0.02160 0.02110 2.60866 R5 4.49419 0.00731 0.00000 -0.00968 -0.00892 4.48527 R6 4.84868 0.00260 0.00000 0.20978 0.20825 5.05694 R7 2.07498 -0.00419 0.00000 -0.00629 -0.00651 2.06848 R8 2.82621 0.00033 0.00000 0.00389 0.00388 2.83010 R9 4.46930 0.00741 0.00000 -0.04604 -0.04649 4.42280 R10 2.07165 -0.00331 0.00000 -0.00507 -0.00507 2.06657 R11 2.68011 -0.00554 0.00000 -0.00828 -0.00847 2.67164 R12 2.30122 0.00034 0.00000 0.00032 0.00032 2.30154 R13 2.81874 -0.00240 0.00000 0.00023 0.00039 2.81913 R14 2.87782 0.00087 0.00000 0.00292 0.00349 2.88131 R15 2.12608 0.00073 0.00000 0.00301 0.00301 2.12909 R16 2.11878 0.00029 0.00000 -0.00006 -0.00006 2.11872 R17 2.58154 -0.00552 0.00000 0.00997 0.01010 2.59164 R18 2.08694 -0.00141 0.00000 -0.00218 -0.00218 2.08476 R19 2.82669 -0.00439 0.00000 -0.00556 -0.00595 2.82074 R20 2.58109 -0.00581 0.00000 0.01069 0.01067 2.59176 R21 2.08718 -0.00149 0.00000 -0.00234 -0.00234 2.08483 R22 2.12193 0.00165 0.00000 0.00636 0.00636 2.12829 R23 2.11581 0.00104 0.00000 -0.00088 -0.00013 2.11568 R24 4.06715 -0.00144 0.00000 0.10198 0.10327 4.17042 R25 2.70284 -0.00010 0.00000 -0.00675 -0.00664 2.69620 R26 2.07717 0.00060 0.00000 0.00110 0.00110 2.07827 R27 2.07709 0.00065 0.00000 0.00117 0.00117 2.07826 A1 1.87414 0.00335 0.00000 0.01239 0.01259 1.88673 A2 2.35316 0.00161 0.00000 0.00295 0.00285 2.35600 A3 2.05506 -0.00494 0.00000 -0.01512 -0.01522 2.03984 A4 1.89718 -0.00285 0.00000 -0.01251 -0.01307 1.88411 A5 1.65243 0.00173 0.00000 0.05218 0.05224 1.70468 A6 2.47329 0.00118 0.00000 0.01903 0.01801 2.49131 A7 2.07482 0.00218 0.00000 0.01620 0.01742 2.09224 A8 1.80884 0.00089 0.00000 0.01662 0.01705 1.82589 A9 1.68939 0.00142 0.00000 0.03075 0.03039 1.71978 A10 2.24810 0.00117 0.00000 -0.01096 -0.01191 2.23619 A11 1.58400 -0.00327 0.00000 -0.03861 -0.03910 1.54490 A12 1.87298 -0.00105 0.00000 -0.00200 -0.00135 1.87162 A13 1.91917 -0.00160 0.00000 -0.01681 -0.01735 1.90182 A14 2.21475 0.00195 0.00000 0.00420 0.00293 2.21768 A15 1.63303 0.00219 0.00000 0.06427 0.06444 1.69747 A16 2.10475 0.00040 0.00000 0.00141 0.00203 2.10677 A17 1.56351 -0.00297 0.00000 -0.04463 -0.04477 1.51874 A18 1.88462 0.00311 0.00000 0.00854 0.00803 1.89265 A19 2.36004 -0.00032 0.00000 -0.00005 -0.00060 2.35944 A20 2.03725 -0.00272 0.00000 -0.00561 -0.00617 2.03108 A21 1.88615 -0.00244 0.00000 -0.00301 -0.00308 1.88307 A22 1.98571 0.00059 0.00000 0.00695 0.00629 1.99201 A23 1.86448 -0.00053 0.00000 -0.00358 -0.00323 1.86125 A24 1.92145 0.00031 0.00000 0.00268 0.00269 1.92414 A25 1.89957 -0.00032 0.00000 -0.00693 -0.00712 1.89245 A26 1.92278 -0.00004 0.00000 0.00297 0.00349 1.92627 A27 1.86497 -0.00007 0.00000 -0.00310 -0.00319 1.86178 A28 1.58170 -0.00003 0.00000 0.00122 0.00081 1.58251 A29 1.68474 -0.00137 0.00000 0.00715 0.00769 1.69243 A30 1.78156 -0.00223 0.00000 -0.04259 -0.04285 1.73870 A31 2.11467 -0.00090 0.00000 -0.00007 -0.00050 2.11417 A32 2.01057 0.00136 0.00000 0.00692 0.00702 2.01759 A33 2.09344 0.00089 0.00000 0.00577 0.00554 2.09898 A34 1.55129 -0.00035 0.00000 0.02753 0.02675 1.57804 A35 1.73214 -0.00214 0.00000 -0.02306 -0.02305 1.70908 A36 1.75112 -0.00133 0.00000 -0.02970 -0.02903 1.72209 A37 2.12219 0.00031 0.00000 -0.00404 -0.00396 2.11824 A38 2.01268 0.00010 0.00000 0.00356 0.00376 2.01645 A39 2.08796 0.00101 0.00000 0.00994 0.00935 2.09731 A40 1.99119 -0.00003 0.00000 -0.00065 -0.00208 1.98910 A41 1.88777 0.00102 0.00000 0.00080 0.00033 1.88809 A42 1.94816 -0.00115 0.00000 0.00231 0.00437 1.95254 A43 1.86712 -0.00064 0.00000 -0.00249 -0.00131 1.86582 A44 1.88253 0.00149 0.00000 0.01027 0.00954 1.89207 A45 1.88265 -0.00075 0.00000 -0.01132 -0.01196 1.87069 A46 1.55647 0.00013 0.00000 -0.06995 -0.06947 1.48699 A47 1.95588 -0.00165 0.00000 -0.08399 -0.08440 1.87148 A48 2.07067 0.00123 0.00000 0.00200 0.00171 2.07238 A49 2.11190 0.00104 0.00000 0.00758 0.00756 2.11946 A50 2.09431 -0.00234 0.00000 -0.01193 -0.01184 2.08248 A51 2.06911 0.00102 0.00000 -0.00006 -0.00042 2.06869 A52 2.11340 0.00094 0.00000 0.00895 0.00917 2.12257 A53 2.09106 -0.00194 0.00000 -0.00894 -0.00878 2.08228 D1 -0.10106 0.00068 0.00000 0.01521 0.01523 -0.08583 D2 -1.95302 -0.00040 0.00000 -0.01992 -0.02015 -1.97317 D3 -2.35382 0.00128 0.00000 -0.05582 -0.05556 -2.40937 D4 2.69908 0.00214 0.00000 -0.00655 -0.00712 2.69196 D5 2.99398 0.00117 0.00000 0.02126 0.02138 3.01537 D6 1.14203 0.00009 0.00000 -0.01387 -0.01400 1.12803 D7 0.74123 0.00177 0.00000 -0.04977 -0.04940 0.69183 D8 -0.48906 0.00263 0.00000 -0.00050 -0.00097 -0.49003 D9 0.13355 -0.00082 0.00000 -0.02264 -0.02275 0.11080 D10 -2.97074 -0.00137 0.00000 -0.02790 -0.02803 -2.99877 D11 0.02818 -0.00042 0.00000 -0.00172 -0.00166 0.02652 D12 -1.72617 -0.00183 0.00000 -0.06711 -0.06716 -1.79333 D13 2.72014 0.00255 0.00000 0.00673 0.00712 2.72726 D14 1.77053 0.00095 0.00000 0.05821 0.05834 1.82887 D15 0.01619 -0.00046 0.00000 -0.00718 -0.00717 0.00902 D16 -1.82069 0.00392 0.00000 0.06666 0.06712 -1.75357 D17 2.66402 0.00005 0.00000 0.04153 0.04092 2.70494 D18 -0.92720 0.00301 0.00000 0.04999 0.04970 -0.87750 D19 -2.72765 -0.00220 0.00000 0.01594 0.01561 -2.71204 D20 1.80119 -0.00361 0.00000 -0.04944 -0.04990 1.75130 D21 -0.03568 0.00077 0.00000 0.02440 0.02439 -0.01129 D22 3.05220 -0.00162 0.00000 0.00515 0.00565 3.05785 D23 0.92552 -0.00170 0.00000 0.00611 0.00701 0.93253 D24 -1.21435 -0.00168 0.00000 0.01214 0.01223 -1.20212 D25 1.12289 0.00070 0.00000 0.00013 -0.00038 1.12252 D26 -1.00379 0.00061 0.00000 0.00109 0.00098 -1.00280 D27 3.13953 0.00064 0.00000 0.00712 0.00620 -3.13745 D28 -1.15304 0.00035 0.00000 0.02069 0.02131 -1.13173 D29 3.00346 0.00026 0.00000 0.02165 0.02267 3.02613 D30 0.86359 0.00029 0.00000 0.02768 0.02788 0.89148 D31 1.08306 -0.00293 0.00000 0.08697 0.08789 1.17095 D32 -1.22463 -0.00114 0.00000 0.03212 0.03228 -1.19235 D33 0.05411 -0.00011 0.00000 -0.01268 -0.01281 0.04130 D34 3.13733 0.00137 0.00000 0.05279 0.05266 -3.09319 D35 2.01220 -0.00123 0.00000 -0.00771 -0.00755 2.00465 D36 -1.18776 0.00025 0.00000 0.05776 0.05792 -1.12984 D37 -2.67183 -0.00336 0.00000 -0.02144 -0.02127 -2.69310 D38 0.41140 -0.00189 0.00000 0.04404 0.04420 0.45559 D39 -1.14068 0.00106 0.00000 0.00726 0.00760 -1.13308 D40 0.97944 0.00003 0.00000 0.00795 0.00787 0.98731 D41 3.11864 -0.00008 0.00000 0.00479 0.00478 3.12342 D42 -3.05825 0.00161 0.00000 -0.01352 -0.01348 -3.07173 D43 -0.93813 0.00059 0.00000 -0.01283 -0.01321 -0.95134 D44 1.20107 0.00048 0.00000 -0.01599 -0.01630 1.18477 D45 1.11955 0.00136 0.00000 -0.01372 -0.01277 1.10678 D46 -3.04351 0.00033 0.00000 -0.01303 -0.01250 -3.05601 D47 -0.90431 0.00022 0.00000 -0.01619 -0.01558 -0.91990 D48 -0.11764 0.00068 0.00000 0.02242 0.02254 -0.09510 D49 3.06998 -0.00054 0.00000 -0.02930 -0.02907 3.04091 D50 1.15629 0.00113 0.00000 0.06048 0.06133 1.21762 D51 -0.55443 0.00284 0.00000 0.05136 0.05187 -0.50256 D52 2.96569 -0.00119 0.00000 0.01457 0.01484 2.98053 D53 -3.03040 0.00072 0.00000 0.05357 0.05401 -2.97639 D54 1.54206 0.00243 0.00000 0.04445 0.04455 1.58661 D55 -1.22100 -0.00160 0.00000 0.00766 0.00752 -1.21348 D56 -1.01161 0.00050 0.00000 0.04931 0.04983 -0.96178 D57 -2.72233 0.00221 0.00000 0.04019 0.04037 -2.68196 D58 0.79779 -0.00182 0.00000 0.00340 0.00334 0.80113 D59 0.11426 -0.00018 0.00000 -0.08247 -0.08264 0.03163 D60 2.18945 -0.00030 0.00000 -0.08545 -0.08535 2.10410 D61 -2.02528 -0.00125 0.00000 -0.09747 -0.09724 -2.12252 D62 -1.96232 0.00034 0.00000 -0.07755 -0.07759 -2.03990 D63 0.11287 0.00022 0.00000 -0.08053 -0.08030 0.03257 D64 2.18132 -0.00073 0.00000 -0.09255 -0.09219 2.08913 D65 2.28144 0.00064 0.00000 -0.07144 -0.07156 2.20989 D66 -1.92656 0.00052 0.00000 -0.07442 -0.07427 -2.00082 D67 0.14190 -0.00043 0.00000 -0.08644 -0.08616 0.05574 D68 -1.17187 -0.00110 0.00000 0.00681 0.00671 -1.16516 D69 1.84925 -0.00195 0.00000 -0.01641 -0.01659 1.83265 D70 0.48104 -0.00212 0.00000 0.01264 0.01232 0.49336 D71 -2.78102 -0.00298 0.00000 -0.01058 -0.01099 -2.79201 D72 -3.05675 0.00217 0.00000 0.05131 0.05129 -3.00546 D73 -0.03563 0.00131 0.00000 0.02809 0.02798 -0.00764 D74 -1.34504 0.00026 0.00000 0.07378 0.07394 -1.27110 D75 2.85128 -0.00056 0.00000 0.07487 0.07569 2.92697 D76 0.82996 -0.00011 0.00000 0.08419 0.08555 0.91551 D77 0.40331 -0.00245 0.00000 0.06337 0.06301 0.46633 D78 -1.68355 -0.00327 0.00000 0.06446 0.06476 -1.61879 D79 2.57832 -0.00282 0.00000 0.07378 0.07461 2.65293 D80 -3.10620 0.00189 0.00000 0.09328 0.09297 -3.01323 D81 1.09012 0.00107 0.00000 0.09438 0.09471 1.18484 D82 -0.93120 0.00153 0.00000 0.10370 0.10457 -0.82662 D83 1.12883 0.00122 0.00000 0.01771 0.01730 1.14613 D84 -1.86393 0.00128 0.00000 0.01892 0.01832 -1.84561 D85 -0.51894 0.00293 0.00000 0.00023 0.00073 -0.51821 D86 2.77149 0.00299 0.00000 0.00145 0.00175 2.77324 D87 3.00602 -0.00141 0.00000 -0.02947 -0.02928 2.97674 D88 0.01326 -0.00135 0.00000 -0.02825 -0.02826 -0.01500 D89 1.44748 -0.00067 0.00000 -0.02284 -0.02292 1.42456 D90 1.62746 -0.00029 0.00000 -0.06124 -0.05929 1.56817 D91 -0.75309 -0.00092 0.00000 -0.03105 -0.03032 -0.78341 D92 -0.57311 -0.00055 0.00000 -0.06945 -0.06669 -0.63980 D93 -2.76420 -0.00055 0.00000 -0.02762 -0.02749 -2.79169 D94 -2.58422 -0.00018 0.00000 -0.06602 -0.06386 -2.64808 D95 0.06773 -0.00090 0.00000 -0.04038 -0.04069 0.02704 D96 3.06244 -0.00071 0.00000 -0.04002 -0.04012 3.02231 D97 -2.95464 -0.00030 0.00000 -0.01877 -0.01924 -2.97388 D98 0.04007 -0.00011 0.00000 -0.01842 -0.01867 0.02139 Item Value Threshold Converged? Maximum Force 0.007415 0.000450 NO RMS Force 0.001970 0.000300 NO Maximum Displacement 0.175243 0.001800 NO RMS Displacement 0.039103 0.001200 NO Predicted change in Energy=-2.685067D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.957797 0.205827 -0.435056 2 6 0 0.758209 1.096208 -0.492691 3 6 0 0.207429 1.150412 0.771954 4 6 0 1.073368 0.320795 1.669037 5 8 0 2.162911 -0.167760 0.912097 6 8 0 1.037862 -0.008641 2.841020 7 8 0 2.722611 -0.262935 -1.258969 8 6 0 -2.379352 0.656287 -0.149677 9 6 0 -1.686502 -0.223115 0.836289 10 6 0 -0.664863 -0.367467 -1.703493 11 6 0 -1.796747 0.594591 -1.557354 12 1 0 -3.451092 0.311431 -0.192339 13 1 0 -2.396509 1.714807 0.219485 14 1 0 -2.608950 0.253698 -2.259170 15 1 0 -1.454163 1.599943 -1.911393 16 6 0 -1.066154 -1.380555 0.440884 17 6 0 -0.548920 -1.462791 -0.886282 18 1 0 -0.141792 -0.342388 -2.674534 19 1 0 -1.980813 -0.082090 1.890122 20 1 0 0.048173 -2.339078 -1.177987 21 1 0 -0.842484 -2.184877 1.156802 22 1 0 -0.423997 1.943345 1.182422 23 1 0 0.656370 1.821895 -1.305795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495029 0.000000 3 C 2.326564 1.380443 0.000000 4 C 2.285310 2.318115 1.497622 0.000000 5 O 1.412961 2.354619 2.362440 1.413771 0.000000 6 O 3.409538 3.523141 2.512778 1.217921 2.238704 7 O 1.217995 2.508650 3.528220 3.410860 2.244071 8 C 4.369808 3.186766 2.790161 3.916829 4.736936 9 C 3.883455 3.079516 2.340447 2.933630 3.850557 10 C 2.969166 2.373504 3.031944 3.856049 3.857136 11 C 3.937930 2.812993 3.122712 4.326907 4.728452 12 H 5.415362 4.292354 3.875374 4.892396 5.741640 13 H 4.654614 3.292736 2.721077 4.010550 4.981172 14 H 4.917811 3.894616 4.233651 5.384680 5.745017 15 H 3.970467 2.676015 3.187996 4.565535 4.917326 16 C 3.525359 3.214688 2.852615 2.996749 3.481346 17 C 3.044917 2.900341 3.186007 3.513211 3.502185 18 H 3.118345 2.764055 3.772093 4.558842 4.266857 19 H 4.582794 3.816861 2.749139 3.088562 4.258441 20 H 3.267285 3.574209 4.000521 4.028833 3.681737 21 H 4.011366 4.006067 3.517752 3.195508 3.627815 22 H 3.362759 2.218391 1.093584 2.260877 3.349915 23 H 2.250239 1.094591 2.229232 3.358096 3.338778 6 7 8 9 10 6 O 0.000000 7 O 4.439927 0.000000 8 C 4.589526 5.301464 0.000000 9 C 3.389263 4.881800 1.491817 0.000000 10 C 4.866274 3.418115 2.530196 2.741364 0.000000 11 C 5.267313 4.609662 1.524726 2.531862 1.492673 12 H 5.427192 6.291439 1.126664 2.111301 3.241537 13 H 4.651626 5.683545 1.121177 2.154089 3.321492 14 H 6.275348 5.449115 2.159804 3.264985 2.115206 15 H 5.602067 4.619677 2.202295 3.305644 2.130004 16 C 3.474145 4.300385 2.494389 1.371438 2.405356 17 C 4.304092 3.504492 2.895438 2.407933 1.371500 18 H 5.650160 3.196082 3.518371 3.837478 1.103246 19 H 3.165755 5.663187 2.205632 1.103209 3.837608 20 H 4.750036 3.386672 3.990302 3.397603 2.161441 21 H 3.332911 4.715901 3.484403 2.159538 3.393497 22 H 2.949276 4.552934 2.693402 2.531260 3.704912 23 H 4.548897 2.935653 3.451211 3.776193 2.587880 11 12 13 14 15 11 C 0.000000 12 H 2.163401 0.000000 13 H 2.184434 1.803110 0.000000 14 H 1.126245 2.232560 2.885082 0.000000 15 H 1.119571 2.933110 2.332778 1.807445 0.000000 16 C 2.903089 2.991942 3.376407 3.513018 3.816690 17 C 2.498046 3.471602 3.838416 3.012454 3.354200 18 H 2.205652 4.188107 4.206085 2.571910 2.465229 19 H 3.518077 2.579384 2.488507 4.209980 4.190240 20 H 3.486268 4.499062 4.935928 3.866749 4.279110 21 H 4.000339 3.854422 4.301290 4.553671 4.910482 22 H 3.348126 3.703567 2.206871 4.412876 3.278850 23 H 2.754512 4.515808 3.414384 3.745728 2.206889 16 17 18 19 20 16 C 0.000000 17 C 1.426767 0.000000 18 H 3.411461 2.149162 0.000000 19 H 2.150094 3.415417 4.928067 0.000000 20 H 2.186604 1.099768 2.502501 4.315562 0.000000 21 H 1.099773 2.186729 4.308698 2.501053 2.503655 22 H 3.465624 3.987092 4.492252 2.650830 4.912598 23 H 4.034062 3.523900 2.682281 4.560019 4.207129 21 22 23 21 H 0.000000 22 H 4.149459 0.000000 23 H 4.936109 2.715357 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 1.540732 -1.130368 -0.240620 2 6 0 0.400180 -0.699719 -1.105949 3 6 0 0.350768 0.679740 -1.089382 4 6 0 1.488158 1.154336 -0.238516 5 8 0 2.226448 0.027472 0.190264 6 8 0 1.885652 2.239631 0.145497 7 8 0 1.952262 -2.199715 0.172479 8 6 0 -2.391993 0.743885 -0.581302 9 6 0 -1.382916 1.361831 0.327228 10 6 0 -1.362170 -1.379452 0.331272 11 6 0 -2.365339 -0.780520 -0.597709 12 1 0 -3.403595 1.078507 -0.215155 13 1 0 -2.276585 1.147385 -1.620969 14 1 0 -3.376928 -1.153176 -0.271761 15 1 0 -2.179933 -1.183385 -1.625699 16 6 0 -0.946322 0.708309 1.451121 17 6 0 -0.950925 -0.718421 1.460399 18 1 0 -1.231274 -2.471867 0.249725 19 1 0 -1.271233 2.456032 0.241658 20 1 0 -0.499006 -1.252684 2.308823 21 1 0 -0.473007 1.250699 2.282559 22 1 0 -0.089288 1.332665 -1.848307 23 1 0 0.004910 -1.381000 -1.866047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2252214 0.8279419 0.6397947 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 464.8555637558 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.001940 0.001002 0.009141 Ang= -1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.565056565814E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007863898 -0.002728981 0.004980408 2 6 0.008654026 0.009585705 0.012504391 3 6 0.023377935 0.011546841 -0.003383401 4 6 -0.001156774 -0.002328399 -0.007226144 5 8 -0.003051678 -0.001207179 -0.001317650 6 8 0.000901469 0.001425850 0.001745160 7 8 0.002983300 0.001984219 0.000457588 8 6 0.005494170 -0.000276323 -0.000245421 9 6 -0.014396412 -0.015897968 -0.004142631 10 6 -0.013706590 -0.017428105 -0.005870822 11 6 0.006777091 -0.003922559 0.003464309 12 1 -0.000292830 0.000544213 0.000637326 13 1 0.000090112 0.000333825 -0.000522962 14 1 0.000580842 0.000800901 -0.001107032 15 1 -0.002837649 0.002827325 0.001653103 16 6 -0.003269239 0.011088934 0.002940620 17 6 0.001627871 0.011930826 -0.004847731 18 1 0.001492480 0.001873963 0.002122865 19 1 0.003042057 0.001951687 -0.000611228 20 1 0.001602011 0.000764885 0.000815316 21 1 0.001364798 0.000324000 0.000229989 22 1 -0.005424532 -0.006421142 -0.000770220 23 1 -0.005988559 -0.006772519 -0.001505834 ------------------------------------------------------------------- Cartesian Forces: Max 0.023377935 RMS 0.006396965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011615365 RMS 0.002035214 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03308 0.00158 0.00970 0.01098 0.01182 Eigenvalues --- 0.01639 0.01849 0.02009 0.02213 0.02547 Eigenvalues --- 0.02909 0.03099 0.03184 0.03401 0.03438 Eigenvalues --- 0.03809 0.04137 0.04445 0.04856 0.05276 Eigenvalues --- 0.05366 0.06072 0.06248 0.06804 0.07105 Eigenvalues --- 0.07536 0.07640 0.08506 0.08757 0.09776 Eigenvalues --- 0.10261 0.11382 0.12453 0.14052 0.15740 Eigenvalues --- 0.15912 0.18018 0.20718 0.24976 0.25015 Eigenvalues --- 0.25240 0.27481 0.29049 0.29268 0.30465 Eigenvalues --- 0.31127 0.31292 0.31431 0.31436 0.32287 Eigenvalues --- 0.32674 0.32694 0.33074 0.34010 0.34046 Eigenvalues --- 0.34059 0.36862 0.37956 0.39221 0.40752 Eigenvalues --- 0.44093 0.96224 0.963021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R5 D13 D19 D51 1 0.54189 0.51776 0.14932 -0.13442 0.13332 D85 D71 D70 D37 D8 1 0.13310 -0.13177 -0.12865 -0.12836 0.12774 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00323 0.01136 0.01660 -0.03308 2 R2 -0.00192 0.01051 0.00115 0.00158 3 R3 0.00087 0.00030 0.00012 0.00970 4 R4 0.04849 -0.08084 -0.00091 0.01098 5 R5 -0.32298 0.51776 0.00055 0.01182 6 R6 0.19156 0.07487 -0.00133 0.01639 7 R7 -0.00028 -0.00410 0.00047 0.01849 8 R8 0.00357 0.01027 -0.00026 0.02009 9 R9 -0.37529 0.54189 -0.00067 0.02213 10 R10 0.00883 -0.00102 0.00008 0.02547 11 R11 -0.00159 0.01272 -0.00027 0.02909 12 R12 0.00088 0.00185 0.00125 0.03099 13 R13 0.01670 -0.00341 -0.00090 0.03184 14 R14 0.00685 0.01233 -0.00111 0.03401 15 R15 -0.00198 0.00416 0.00183 0.03438 16 R16 -0.00106 0.00076 0.00175 0.03809 17 R17 0.04557 -0.07931 -0.00057 0.04137 18 R18 0.00506 -0.00068 0.00383 0.04445 19 R19 0.01331 -0.00501 -0.00040 0.04856 20 R20 0.04487 -0.07837 -0.00011 0.05276 21 R21 0.00505 -0.00015 0.00093 0.05366 22 R22 -0.00136 0.00179 0.00113 0.06072 23 R23 0.00638 0.00955 0.00146 0.06248 24 R24 0.17421 0.00341 0.00161 0.06804 25 R25 -0.02928 0.09959 -0.00360 0.07105 26 R26 -0.00176 0.00361 -0.00062 0.07536 27 R27 -0.00175 0.00350 -0.00201 0.07640 28 A1 0.00506 -0.01875 0.00013 0.08506 29 A2 -0.00308 0.00934 -0.00041 0.08757 30 A3 -0.00182 0.00992 -0.00021 0.09776 31 A4 -0.00770 0.01564 0.00090 0.10261 32 A5 0.10310 -0.04594 -0.00222 0.11382 33 A6 0.07690 -0.07853 -0.00358 0.12453 34 A7 -0.00729 0.01041 0.00082 0.14052 35 A8 0.02303 -0.01775 -0.00003 0.15740 36 A9 0.02250 0.00622 0.00011 0.15912 37 A10 -0.04676 0.02564 -0.00119 0.18018 38 A11 0.03480 -0.06392 0.00098 0.20718 39 A12 -0.00863 0.01956 0.00138 0.24976 40 A13 0.00063 -0.01123 0.00018 0.25015 41 A14 -0.04132 0.03032 -0.00033 0.25240 42 A15 0.10749 -0.03632 0.00182 0.27481 43 A16 -0.01591 0.00883 -0.00143 0.29049 44 A17 0.04517 -0.08149 -0.00375 0.29268 45 A18 0.00544 -0.02100 -0.00260 0.30465 46 A19 -0.00347 0.00465 -0.00155 0.31127 47 A20 -0.00195 0.01630 0.00005 0.31292 48 A21 0.00589 0.00138 0.00021 0.31431 49 A22 -0.00601 0.01855 0.00018 0.31436 50 A23 0.00348 -0.01004 -0.00351 0.32287 51 A24 -0.00331 0.00391 -0.00055 0.32674 52 A25 -0.00219 -0.01410 -0.00150 0.32694 53 A26 0.00506 0.00285 -0.00180 0.33074 54 A27 0.00356 -0.00351 -0.00078 0.34010 55 A28 0.06268 -0.08435 0.00010 0.34046 56 A29 0.05203 -0.02537 0.00066 0.34059 57 A30 0.00950 -0.02445 0.00171 0.36862 58 A31 -0.03165 0.02173 -0.00290 0.37956 59 A32 0.00277 0.00809 0.00191 0.39221 60 A33 -0.01419 0.01599 -0.01723 0.40752 61 A34 0.08010 -0.07727 -0.00464 0.44093 62 A35 0.02767 -0.01889 -0.00002 0.96224 63 A36 0.02823 -0.04126 0.00136 0.96302 64 A37 -0.03160 0.02132 0.000001000.00000 65 A38 -0.00043 0.00292 0.000001000.00000 66 A39 -0.01396 0.02183 0.000001000.00000 67 A40 -0.02066 0.01758 0.000001000.00000 68 A41 -0.00219 -0.01131 0.000001000.00000 69 A42 0.02102 -0.00555 0.000001000.00000 70 A43 0.01033 -0.02138 0.000001000.00000 71 A44 -0.00318 0.01627 0.000001000.00000 72 A45 -0.00498 0.00254 0.000001000.00000 73 A46 -0.12658 0.08999 0.000001000.00000 74 A47 -0.12712 0.07391 0.000001000.00000 75 A48 -0.01425 0.01768 0.000001000.00000 76 A49 -0.00684 0.01360 0.000001000.00000 77 A50 0.02177 -0.03135 0.000001000.00000 78 A51 -0.01450 0.01645 0.000001000.00000 79 A52 -0.00610 0.01523 0.000001000.00000 80 A53 0.02158 -0.03050 0.000001000.00000 81 D1 0.00203 -0.02142 0.000001000.00000 82 D2 -0.06064 0.01157 0.000001000.00000 83 D3 -0.16354 0.06260 0.000001000.00000 84 D4 -0.15994 0.11104 0.000001000.00000 85 D5 0.00733 -0.00472 0.000001000.00000 86 D6 -0.05534 0.02827 0.000001000.00000 87 D7 -0.15824 0.07930 0.000001000.00000 88 D8 -0.15463 0.12774 0.000001000.00000 89 D9 -0.00015 0.02590 0.000001000.00000 90 D10 -0.00429 0.01252 0.000001000.00000 91 D11 -0.00226 0.00788 0.000001000.00000 92 D12 -0.12058 0.04514 0.000001000.00000 93 D13 -0.16147 0.14932 0.000001000.00000 94 D14 0.11822 -0.04456 0.000001000.00000 95 D15 -0.00011 -0.00730 0.000001000.00000 96 D16 -0.04099 0.09688 0.000001000.00000 97 D17 0.12400 -0.08345 0.000001000.00000 98 D18 -0.03521 0.05799 0.000001000.00000 99 D19 0.16525 -0.13442 0.000001000.00000 100 D20 0.04692 -0.09716 0.000001000.00000 101 D21 0.00604 0.00702 0.000001000.00000 102 D22 0.02161 0.01244 0.000001000.00000 103 D23 0.03757 0.00561 0.000001000.00000 104 D24 0.03735 -0.00136 0.000001000.00000 105 D25 -0.00990 0.01535 0.000001000.00000 106 D26 0.00606 0.00851 0.000001000.00000 107 D27 0.00584 0.00155 0.000001000.00000 108 D28 0.02406 0.01178 0.000001000.00000 109 D29 0.04001 0.00494 0.000001000.00000 110 D30 0.03980 -0.00202 0.000001000.00000 111 D31 0.17396 -0.05874 0.000001000.00000 112 D32 0.02684 0.01478 0.000001000.00000 113 D33 0.00164 0.00855 0.000001000.00000 114 D34 -0.00400 0.01754 0.000001000.00000 115 D35 0.04178 -0.01248 0.000001000.00000 116 D36 0.03614 -0.00350 0.000001000.00000 117 D37 0.15656 -0.12836 0.000001000.00000 118 D38 0.15092 -0.11937 0.000001000.00000 119 D39 0.01215 -0.00575 0.000001000.00000 120 D40 -0.00582 0.00128 0.000001000.00000 121 D41 -0.00378 0.00476 0.000001000.00000 122 D42 -0.02347 -0.00892 0.000001000.00000 123 D43 -0.04144 -0.00189 0.000001000.00000 124 D44 -0.03940 0.00160 0.000001000.00000 125 D45 -0.01431 -0.00774 0.000001000.00000 126 D46 -0.03227 -0.00071 0.000001000.00000 127 D47 -0.03023 0.00277 0.000001000.00000 128 D48 -0.00090 -0.02183 0.000001000.00000 129 D49 0.00352 -0.02892 0.000001000.00000 130 D50 0.00516 0.05413 0.000001000.00000 131 D51 -0.09100 0.13332 0.000001000.00000 132 D52 0.04676 -0.01362 0.000001000.00000 133 D53 0.00120 0.04074 0.000001000.00000 134 D54 -0.09495 0.11993 0.000001000.00000 135 D55 0.04281 -0.02700 0.000001000.00000 136 D56 0.00564 0.03305 0.000001000.00000 137 D57 -0.09052 0.11225 0.000001000.00000 138 D58 0.04725 -0.03469 0.000001000.00000 139 D59 -0.05605 -0.01167 0.000001000.00000 140 D60 -0.05734 -0.03544 0.000001000.00000 141 D61 -0.05255 -0.04267 0.000001000.00000 142 D62 -0.05516 -0.00083 0.000001000.00000 143 D63 -0.05645 -0.02460 0.000001000.00000 144 D64 -0.05166 -0.03182 0.000001000.00000 145 D65 -0.06099 0.01000 0.000001000.00000 146 D66 -0.06228 -0.01377 0.000001000.00000 147 D67 -0.05749 -0.02099 0.000001000.00000 148 D68 0.03461 -0.01716 0.000001000.00000 149 D69 0.04186 -0.02028 0.000001000.00000 150 D70 0.13520 -0.12865 0.000001000.00000 151 D71 0.14245 -0.13177 0.000001000.00000 152 D72 -0.00588 0.02361 0.000001000.00000 153 D73 0.00137 0.02050 0.000001000.00000 154 D74 0.09467 -0.04899 0.000001000.00000 155 D75 0.10275 -0.03085 0.000001000.00000 156 D76 0.10483 -0.03089 0.000001000.00000 157 D77 0.17336 -0.11673 0.000001000.00000 158 D78 0.18144 -0.09858 0.000001000.00000 159 D79 0.18352 -0.09863 0.000001000.00000 160 D80 0.02438 0.03418 0.000001000.00000 161 D81 0.03246 0.05232 0.000001000.00000 162 D82 0.03455 0.05228 0.000001000.00000 163 D83 -0.03487 0.03372 0.000001000.00000 164 D84 -0.04427 0.02727 0.000001000.00000 165 D85 -0.14107 0.13310 0.000001000.00000 166 D86 -0.15047 0.12665 0.000001000.00000 167 D87 0.01236 -0.02111 0.000001000.00000 168 D88 0.00296 -0.02756 0.000001000.00000 169 D89 0.00509 -0.03874 0.000001000.00000 170 D90 -0.04947 -0.02785 0.000001000.00000 171 D91 0.01919 -0.06961 0.000001000.00000 172 D92 -0.03537 -0.05873 0.000001000.00000 173 D93 0.01128 -0.05409 0.000001000.00000 174 D94 -0.04328 -0.04321 0.000001000.00000 175 D95 -0.01999 -0.00667 0.000001000.00000 176 D96 -0.01315 0.00353 0.000001000.00000 177 D97 -0.02475 -0.00729 0.000001000.00000 178 D98 -0.01792 0.00291 0.000001000.00000 RFO step: Lambda0=6.894597313D-03 Lambda=-2.60276427D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.02786652 RMS(Int)= 0.00062898 Iteration 2 RMS(Cart)= 0.00062969 RMS(Int)= 0.00030310 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00030310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82520 -0.00243 0.00000 -0.01106 -0.01081 2.81439 R2 2.67011 -0.00405 0.00000 -0.00928 -0.00949 2.66062 R3 2.30168 0.00080 0.00000 0.00093 0.00093 2.30260 R4 2.60866 -0.00937 0.00000 0.00792 0.00849 2.61715 R5 4.48527 0.00592 0.00000 -0.18284 -0.18295 4.30232 R6 5.05694 0.00199 0.00000 0.05810 0.05717 5.11411 R7 2.06848 -0.00285 0.00000 -0.00544 -0.00538 2.06310 R8 2.83010 -0.00291 0.00000 -0.01185 -0.01187 2.81822 R9 4.42280 0.00761 0.00000 -0.18278 -0.18262 4.24018 R10 2.06657 -0.00181 0.00000 -0.00345 -0.00345 2.06313 R11 2.67164 -0.00444 0.00000 -0.01119 -0.01160 2.66004 R12 2.30154 0.00127 0.00000 0.00097 0.00097 2.30250 R13 2.81913 -0.00362 0.00000 -0.00589 -0.00578 2.81334 R14 2.88131 -0.00212 0.00000 -0.00854 -0.00861 2.87271 R15 2.12909 0.00009 0.00000 -0.00066 -0.00066 2.12842 R16 2.11872 0.00014 0.00000 -0.00009 -0.00009 2.11863 R17 2.59164 -0.01041 0.00000 0.00686 0.00673 2.59838 R18 2.08476 -0.00115 0.00000 -0.00264 -0.00264 2.08212 R19 2.82074 -0.00400 0.00000 -0.00589 -0.00568 2.81506 R20 2.59176 -0.01162 0.00000 0.00412 0.00413 2.59589 R21 2.08483 -0.00112 0.00000 -0.00254 -0.00254 2.08229 R22 2.12829 0.00003 0.00000 -0.00018 -0.00018 2.12811 R23 2.11568 0.00101 0.00000 -0.00056 -0.00042 2.11527 R24 4.17042 -0.00104 0.00000 0.01561 0.01646 4.18687 R25 2.69620 0.00171 0.00000 -0.02771 -0.02783 2.66837 R26 2.07827 0.00019 0.00000 -0.00060 -0.00060 2.07767 R27 2.07826 0.00004 0.00000 -0.00098 -0.00098 2.07728 A1 1.88673 0.00149 0.00000 0.00911 0.00954 1.89627 A2 2.35600 0.00033 0.00000 -0.00152 -0.00173 2.35427 A3 2.03984 -0.00180 0.00000 -0.00762 -0.00783 2.03201 A4 1.88411 -0.00058 0.00000 -0.00544 -0.00647 1.87764 A5 1.70468 0.00013 0.00000 0.03914 0.03898 1.74366 A6 2.49131 -0.00061 0.00000 0.03643 0.03529 2.52660 A7 2.09224 0.00068 0.00000 -0.00059 -0.00026 2.09199 A8 1.82589 0.00108 0.00000 0.02149 0.02155 1.84743 A9 1.71978 0.00105 0.00000 0.01157 0.01098 1.73076 A10 2.23619 0.00063 0.00000 -0.01207 -0.01251 2.22369 A11 1.54490 -0.00271 0.00000 -0.01066 -0.01065 1.53425 A12 1.87162 0.00064 0.00000 -0.00339 -0.00308 1.86854 A13 1.90182 -0.00097 0.00000 -0.00797 -0.00795 1.89387 A14 2.21768 0.00100 0.00000 -0.00435 -0.00460 2.21307 A15 1.69747 0.00029 0.00000 0.03597 0.03588 1.73335 A16 2.10677 -0.00035 0.00000 -0.00258 -0.00289 2.10388 A17 1.51874 -0.00211 0.00000 -0.00151 -0.00165 1.51709 A18 1.89265 0.00103 0.00000 0.00781 0.00778 1.90042 A19 2.35944 -0.00072 0.00000 -0.00386 -0.00393 2.35551 A20 2.03108 -0.00032 0.00000 -0.00384 -0.00391 2.02717 A21 1.88307 -0.00254 0.00000 -0.00455 -0.00480 1.87828 A22 1.99201 -0.00040 0.00000 -0.00559 -0.00570 1.98631 A23 1.86125 -0.00007 0.00000 0.00334 0.00330 1.86455 A24 1.92414 0.00052 0.00000 0.00147 0.00157 1.92570 A25 1.89245 0.00026 0.00000 0.00299 0.00307 1.89552 A26 1.92627 -0.00008 0.00000 -0.00063 -0.00065 1.92562 A27 1.86178 -0.00024 0.00000 -0.00113 -0.00115 1.86063 A28 1.58251 0.00050 0.00000 0.03708 0.03731 1.61982 A29 1.69243 -0.00211 0.00000 -0.00023 -0.00023 1.69220 A30 1.73870 -0.00110 0.00000 -0.01624 -0.01634 1.72236 A31 2.11417 -0.00009 0.00000 -0.00850 -0.00883 2.10535 A32 2.01759 0.00031 0.00000 0.00346 0.00352 2.02111 A33 2.09898 0.00073 0.00000 -0.00189 -0.00190 2.09708 A34 1.57804 -0.00013 0.00000 0.03893 0.03897 1.61702 A35 1.70908 -0.00212 0.00000 -0.01239 -0.01231 1.69677 A36 1.72209 -0.00083 0.00000 -0.00671 -0.00686 1.71523 A37 2.11824 0.00009 0.00000 -0.01013 -0.01045 2.10779 A38 2.01645 0.00014 0.00000 0.00514 0.00539 2.02183 A39 2.09731 0.00083 0.00000 -0.00136 -0.00150 2.09581 A40 1.98910 0.00052 0.00000 -0.00405 -0.00472 1.98439 A41 1.88809 0.00051 0.00000 0.00715 0.00742 1.89551 A42 1.95254 -0.00145 0.00000 -0.01137 -0.01171 1.94083 A43 1.86582 -0.00061 0.00000 0.00482 0.00482 1.87064 A44 1.89207 0.00115 0.00000 0.00808 0.00902 1.90108 A45 1.87069 -0.00014 0.00000 -0.00404 -0.00425 1.86644 A46 1.48699 0.00021 0.00000 -0.05915 -0.05879 1.42820 A47 1.87148 -0.00112 0.00000 -0.06628 -0.06579 1.80569 A48 2.07238 0.00094 0.00000 -0.00370 -0.00409 2.06829 A49 2.11946 -0.00028 0.00000 -0.00547 -0.00532 2.11413 A50 2.08248 -0.00070 0.00000 0.00725 0.00738 2.08986 A51 2.06869 0.00079 0.00000 -0.00342 -0.00368 2.06501 A52 2.12257 -0.00036 0.00000 -0.00642 -0.00633 2.11624 A53 2.08228 -0.00045 0.00000 0.00818 0.00826 2.09054 D1 -0.08583 0.00053 0.00000 0.03239 0.03236 -0.05347 D2 -1.97317 -0.00054 0.00000 -0.00454 -0.00458 -1.97775 D3 -2.40937 0.00031 0.00000 -0.04442 -0.04522 -2.45459 D4 2.69196 0.00243 0.00000 -0.01478 -0.01483 2.67713 D5 3.01537 0.00108 0.00000 0.03148 0.03163 3.04700 D6 1.12803 0.00001 0.00000 -0.00545 -0.00531 1.12273 D7 0.69183 0.00086 0.00000 -0.04533 -0.04594 0.64588 D8 -0.49003 0.00298 0.00000 -0.01569 -0.01555 -0.50558 D9 0.11080 -0.00037 0.00000 -0.03043 -0.03052 0.08028 D10 -2.99877 -0.00084 0.00000 -0.02978 -0.03001 -3.02878 D11 0.02652 -0.00066 0.00000 -0.02091 -0.02071 0.00581 D12 -1.79333 -0.00087 0.00000 -0.05696 -0.05676 -1.85009 D13 2.72726 0.00229 0.00000 -0.04609 -0.04572 2.68154 D14 1.82887 -0.00029 0.00000 0.02898 0.02895 1.85782 D15 0.00902 -0.00050 0.00000 -0.00707 -0.00710 0.00192 D16 -1.75357 0.00266 0.00000 0.00380 0.00394 -1.74963 D17 2.70494 -0.00104 0.00000 0.03807 0.03720 2.74213 D18 -0.87750 0.00192 0.00000 0.01289 0.01218 -0.86532 D19 -2.71204 -0.00275 0.00000 0.02802 0.02761 -2.68443 D20 1.75130 -0.00295 0.00000 -0.00803 -0.00845 1.74285 D21 -0.01129 0.00021 0.00000 0.00283 0.00259 -0.00870 D22 3.05785 -0.00018 0.00000 0.00865 0.00812 3.06597 D23 0.93253 -0.00005 0.00000 0.01356 0.01340 0.94592 D24 -1.20212 -0.00013 0.00000 0.02006 0.01987 -1.18225 D25 1.12252 0.00013 0.00000 -0.00374 -0.00454 1.11798 D26 -1.00280 0.00026 0.00000 0.00116 0.00074 -1.00206 D27 -3.13745 0.00018 0.00000 0.00766 0.00722 -3.13023 D28 -1.13173 0.00013 0.00000 0.00843 0.00822 -1.12352 D29 3.02613 0.00026 0.00000 0.01333 0.01350 3.03962 D30 0.89148 0.00018 0.00000 0.01983 0.01998 0.91145 D31 1.17095 -0.00183 0.00000 0.05502 0.05627 1.22723 D32 -1.19235 -0.00169 0.00000 -0.01247 -0.01254 -1.20488 D33 0.04130 0.00052 0.00000 0.00259 0.00242 0.04372 D34 -3.09319 0.00023 0.00000 -0.01896 -0.01898 -3.11217 D35 2.00465 -0.00024 0.00000 0.00705 0.00709 2.01174 D36 -1.12984 -0.00053 0.00000 -0.01449 -0.01432 -1.14416 D37 -2.69310 -0.00260 0.00000 0.02637 0.02607 -2.66703 D38 0.45559 -0.00289 0.00000 0.00482 0.00467 0.46026 D39 -1.13308 0.00043 0.00000 0.01351 0.01354 -1.11954 D40 0.98731 0.00022 0.00000 0.01047 0.01060 0.99792 D41 3.12342 0.00012 0.00000 0.00433 0.00454 3.12797 D42 -3.07173 -0.00013 0.00000 0.00433 0.00410 -3.06763 D43 -0.95134 -0.00033 0.00000 0.00130 0.00116 -0.95018 D44 1.18477 -0.00043 0.00000 -0.00484 -0.00490 1.17987 D45 1.10678 0.00047 0.00000 0.00658 0.00638 1.11316 D46 -3.05601 0.00026 0.00000 0.00355 0.00344 -3.05257 D47 -0.91990 0.00017 0.00000 -0.00259 -0.00262 -0.92252 D48 -0.09510 -0.00001 0.00000 0.01811 0.01818 -0.07692 D49 3.04091 0.00021 0.00000 0.03505 0.03504 3.07595 D50 1.21762 -0.00002 0.00000 -0.00352 -0.00370 1.21392 D51 -0.50256 0.00216 0.00000 -0.02509 -0.02511 -0.52767 D52 2.98053 -0.00097 0.00000 -0.00306 -0.00300 2.97753 D53 -2.97639 0.00002 0.00000 -0.00085 -0.00103 -2.97742 D54 1.58661 0.00220 0.00000 -0.02242 -0.02243 1.56418 D55 -1.21348 -0.00092 0.00000 -0.00039 -0.00033 -1.21381 D56 -0.96178 -0.00003 0.00000 0.00040 0.00024 -0.96154 D57 -2.68196 0.00215 0.00000 -0.02117 -0.02117 -2.70312 D58 0.80113 -0.00098 0.00000 0.00086 0.00094 0.80207 D59 0.03163 0.00010 0.00000 -0.02338 -0.02321 0.00841 D60 2.10410 0.00001 0.00000 -0.01491 -0.01498 2.08912 D61 -2.12252 -0.00069 0.00000 -0.02201 -0.02239 -2.14492 D62 -2.03990 0.00025 0.00000 -0.02616 -0.02593 -2.06584 D63 0.03257 0.00016 0.00000 -0.01770 -0.01770 0.01487 D64 2.08913 -0.00055 0.00000 -0.02479 -0.02511 2.06402 D65 2.20989 0.00043 0.00000 -0.02619 -0.02597 2.18392 D66 -2.00082 0.00034 0.00000 -0.01772 -0.01774 -2.01856 D67 0.05574 -0.00036 0.00000 -0.02482 -0.02515 0.03059 D68 -1.16516 -0.00100 0.00000 0.00656 0.00652 -1.15864 D69 1.83265 -0.00140 0.00000 -0.00830 -0.00831 1.82434 D70 0.49336 -0.00173 0.00000 0.04872 0.04876 0.54213 D71 -2.79201 -0.00213 0.00000 0.03387 0.03394 -2.75807 D72 -3.00546 0.00145 0.00000 0.02662 0.02666 -2.97880 D73 -0.00764 0.00104 0.00000 0.01177 0.01183 0.00419 D74 -1.27110 0.00027 0.00000 0.04571 0.04590 -1.22519 D75 2.92697 -0.00026 0.00000 0.03593 0.03620 2.96316 D76 0.91551 -0.00035 0.00000 0.03418 0.03416 0.94967 D77 0.46633 -0.00229 0.00000 0.05414 0.05408 0.52040 D78 -1.61879 -0.00282 0.00000 0.04436 0.04437 -1.57442 D79 2.65293 -0.00291 0.00000 0.04261 0.04233 2.69526 D80 -3.01323 0.00125 0.00000 0.03378 0.03371 -2.97951 D81 1.18484 0.00072 0.00000 0.02400 0.02401 1.20884 D82 -0.82662 0.00063 0.00000 0.02226 0.02197 -0.80465 D83 1.14613 0.00098 0.00000 0.00147 0.00142 1.14754 D84 -1.84561 0.00114 0.00000 0.01362 0.01360 -1.83201 D85 -0.51821 0.00244 0.00000 -0.03503 -0.03501 -0.55322 D86 2.77324 0.00260 0.00000 -0.02287 -0.02282 2.75042 D87 2.97674 -0.00112 0.00000 -0.01487 -0.01499 2.96175 D88 -0.01500 -0.00096 0.00000 -0.00271 -0.00280 -0.01780 D89 1.42456 -0.00014 0.00000 0.01392 0.01363 1.43818 D90 1.56817 0.00042 0.00000 0.00614 0.00616 1.57433 D91 -0.78341 -0.00064 0.00000 0.02121 0.02135 -0.76206 D92 -0.63980 -0.00008 0.00000 0.01343 0.01389 -0.62591 D93 -2.79169 -0.00043 0.00000 0.01365 0.01342 -2.77827 D94 -2.64808 0.00013 0.00000 0.00586 0.00596 -2.64212 D95 0.02704 -0.00035 0.00000 -0.01745 -0.01739 0.00965 D96 3.02231 -0.00050 0.00000 -0.03058 -0.03066 2.99166 D97 -2.97388 0.00002 0.00000 -0.00187 -0.00172 -2.97560 D98 0.02139 -0.00013 0.00000 -0.01499 -0.01499 0.00640 Item Value Threshold Converged? Maximum Force 0.011615 0.000450 NO RMS Force 0.002035 0.000300 NO Maximum Displacement 0.106899 0.001800 NO RMS Displacement 0.027884 0.001200 NO Predicted change in Energy= 2.201352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.942505 0.190693 -0.430720 2 6 0 0.720724 1.039639 -0.498461 3 6 0 0.180749 1.098035 0.775537 4 6 0 1.065519 0.289738 1.663192 5 8 0 2.152619 -0.189837 0.908439 6 8 0 1.054063 -0.016197 2.842536 7 8 0 2.731064 -0.248354 -1.249326 8 6 0 -2.373936 0.669828 -0.156503 9 6 0 -1.658443 -0.186159 0.829272 10 6 0 -0.646414 -0.336054 -1.690822 11 6 0 -1.805066 0.591611 -1.564050 12 1 0 -3.442842 0.315660 -0.180729 13 1 0 -2.396877 1.733931 0.195766 14 1 0 -2.609673 0.215415 -2.256360 15 1 0 -1.502360 1.603349 -1.935131 16 6 0 -1.055749 -1.356848 0.433194 17 6 0 -0.535526 -1.437192 -0.877061 18 1 0 -0.106959 -0.302359 -2.651050 19 1 0 -1.935457 -0.035913 1.885054 20 1 0 0.072882 -2.304358 -1.170685 21 1 0 -0.844139 -2.159459 1.154196 22 1 0 -0.437277 1.898019 1.187860 23 1 0 0.612985 1.774350 -1.298773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489311 0.000000 3 C 2.319937 1.384938 0.000000 4 C 2.272307 2.313867 1.491339 0.000000 5 O 1.407941 2.353997 2.358929 1.407633 0.000000 6 O 3.397990 3.519682 2.505329 1.218433 2.231077 7 O 1.218485 2.502837 3.523768 3.397992 2.234720 8 C 4.351600 3.135382 2.752904 3.909681 4.728935 9 C 3.833591 2.987623 2.243807 2.888230 3.811887 10 C 2.927084 2.276691 2.970477 3.817295 3.822581 11 C 3.935665 2.777738 3.110240 4.329720 4.731505 12 H 5.392594 4.237969 3.828442 4.870937 5.722849 13 H 4.648043 3.268552 2.717472 4.028302 4.990662 14 H 4.904681 3.855010 4.214009 5.373588 5.732330 15 H 4.015712 2.706269 3.230467 4.611670 4.965911 16 C 3.482924 3.125219 2.769942 2.953628 3.446941 17 C 2.998311 2.802891 3.109904 3.463888 3.459773 18 H 3.061579 2.668269 3.712866 4.509764 4.217620 19 H 4.522471 3.727366 2.644843 3.026736 4.205929 20 H 3.204421 3.471873 3.921185 3.968063 3.622052 21 H 3.974991 3.926105 3.435847 3.147132 3.594491 22 H 3.346360 2.218436 1.091761 2.251867 3.338380 23 H 2.242568 1.091745 2.224183 3.343964 3.331710 6 7 8 9 10 6 O 0.000000 7 O 4.428269 0.000000 8 C 4.606088 5.300788 0.000000 9 C 3.382279 4.857182 1.488756 0.000000 10 C 4.852346 3.407341 2.519973 2.719842 0.000000 11 C 5.287916 4.623967 1.520171 2.520796 1.489667 12 H 5.428850 6.291035 1.126313 2.110924 3.244244 13 H 4.687998 5.684499 1.121132 2.152524 3.302752 14 H 6.282941 5.454601 2.161356 3.253801 2.116208 15 H 5.655469 4.671296 2.189663 3.296759 2.133919 16 C 3.471827 4.289475 2.488529 1.375002 2.391865 17 C 4.287356 3.496074 2.887644 2.395328 1.373684 18 H 5.622219 3.165773 3.508147 3.812250 1.101902 19 H 3.139171 5.625468 2.204152 1.101810 3.812952 20 H 4.722747 3.361439 3.982620 3.388817 2.159202 21 H 3.323738 4.712889 3.473193 2.159300 3.384971 22 H 2.937052 4.537089 2.658273 2.442054 3.649880 23 H 4.533326 2.929170 3.383260 3.678527 2.488693 11 12 13 14 15 11 C 0.000000 12 H 2.161489 0.000000 13 H 2.179928 1.802022 0.000000 14 H 1.126148 2.238853 2.892075 0.000000 15 H 1.119350 2.915740 2.314722 1.804353 0.000000 16 C 2.889110 2.978657 3.377561 3.481435 3.817223 17 C 2.489926 3.465523 3.830354 2.989257 3.361423 18 H 2.205521 4.196731 4.182651 2.586010 2.468077 19 H 3.508148 2.581331 2.489769 4.203456 4.179541 20 H 3.473912 4.494978 4.926934 3.837193 4.282048 21 H 3.985051 3.829033 4.299775 4.515421 4.912831 22 H 3.339245 3.662009 2.202545 4.406031 3.312748 23 H 2.704850 4.452811 3.360736 3.705776 2.215598 16 17 18 19 20 16 C 0.000000 17 C 1.412040 0.000000 18 H 3.394807 2.149082 0.000000 19 H 2.150966 3.398922 4.898024 0.000000 20 H 2.178075 1.099251 2.496363 4.303117 0.000000 21 H 1.099457 2.177824 4.297925 2.496913 2.503397 22 H 3.397968 3.923924 4.437116 2.543760 4.845923 23 H 3.948264 3.436702 2.580638 4.461879 4.116307 21 22 23 21 H 0.000000 22 H 4.077964 0.000000 23 H 4.859539 2.702163 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 1.517699 -1.130922 -0.249139 2 6 0 0.343164 -0.697694 -1.055878 3 6 0 0.315758 0.686927 -1.044667 4 6 0 1.482343 1.141061 -0.234153 5 8 0 2.218637 0.013687 0.176130 6 8 0 1.916780 2.223492 0.118247 7 8 0 1.952461 -2.204620 0.128828 8 6 0 -2.393854 0.750033 -0.562486 9 6 0 -1.346886 1.355617 0.305570 10 6 0 -1.344082 -1.364187 0.319735 11 6 0 -2.389030 -0.770128 -0.560201 12 1 0 -3.388072 1.106813 -0.171566 13 1 0 -2.303581 1.138253 -1.610376 14 1 0 -3.386537 -1.132009 -0.183066 15 1 0 -2.265155 -1.176105 -1.595953 16 6 0 -0.913605 0.706184 1.437443 17 6 0 -0.917628 -0.705815 1.447427 18 1 0 -1.201956 -2.453107 0.228952 19 1 0 -1.213317 2.444855 0.207057 20 1 0 -0.446490 -1.247235 2.280041 21 1 0 -0.433785 1.256048 2.259773 22 1 0 -0.118836 1.338620 -1.805172 23 1 0 -0.068577 -1.363049 -1.817245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2491700 0.8384964 0.6434062 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 466.8339845097 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.000241 -0.006071 0.002869 Ang= -0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.531122209252E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003596673 -0.004847192 -0.001299510 2 6 0.007804754 0.009639500 0.004054210 3 6 0.013200500 0.009798107 0.001471254 4 6 -0.000790728 -0.000401272 0.001046756 5 8 0.000270887 -0.002852516 -0.000088869 6 8 -0.000140759 0.000138662 0.003605148 7 8 0.003745974 0.001393471 -0.001600579 8 6 0.000968423 0.001205790 0.000374521 9 6 -0.013790953 -0.009270201 0.000805474 10 6 -0.009310626 -0.009536824 -0.010055156 11 6 0.004293875 -0.000874776 0.000219156 12 1 -0.000701941 0.000454998 0.000528109 13 1 -0.000042293 0.000621255 -0.000184460 14 1 0.000296690 0.000407239 -0.000901065 15 1 -0.001819304 0.002765111 0.000562901 16 6 -0.001169180 0.002689249 0.005099925 17 6 0.003442831 0.002648181 -0.003664478 18 1 0.001445244 0.001512142 0.000530063 19 1 0.001639447 0.001396966 0.000654378 20 1 0.001523679 -0.000372785 0.000477659 21 1 0.001168960 -0.000422758 0.000647250 22 1 -0.004170085 -0.002787525 0.000309314 23 1 -0.004268723 -0.003304821 -0.002592002 ------------------------------------------------------------------- Cartesian Forces: Max 0.013790953 RMS 0.004266355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008216216 RMS 0.001335522 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01829 -0.00127 0.00969 0.01066 0.01183 Eigenvalues --- 0.01604 0.01854 0.02013 0.02222 0.02555 Eigenvalues --- 0.02931 0.03032 0.03179 0.03473 0.03486 Eigenvalues --- 0.03846 0.04160 0.04375 0.04863 0.05262 Eigenvalues --- 0.05351 0.05970 0.06258 0.06777 0.07139 Eigenvalues --- 0.07456 0.07549 0.08522 0.08737 0.09708 Eigenvalues --- 0.10266 0.11037 0.12605 0.13950 0.15691 Eigenvalues --- 0.15884 0.17908 0.20830 0.24886 0.24976 Eigenvalues --- 0.25197 0.27470 0.28928 0.29216 0.30419 Eigenvalues --- 0.31133 0.31293 0.31431 0.31437 0.32353 Eigenvalues --- 0.32676 0.32702 0.33079 0.33915 0.34046 Eigenvalues --- 0.34060 0.36781 0.37821 0.39236 0.41368 Eigenvalues --- 0.44804 0.96225 0.964051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D51 D13 D19 1 0.51269 0.48978 0.15453 0.14735 -0.14428 D38 D54 D71 D57 D70 1 -0.14253 0.13539 -0.13429 0.13026 -0.12702 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00528 -0.00612 0.01217 -0.01829 2 R2 -0.00209 -0.00576 -0.00050 -0.00127 3 R3 0.00084 -0.00458 0.00035 0.00969 4 R4 0.05566 -0.10317 -0.00117 0.01066 5 R5 -0.33540 0.51269 0.00076 0.01183 6 R6 0.16284 0.10661 -0.00172 0.01604 7 R7 0.00136 -0.00982 -0.00010 0.01854 8 R8 0.00473 -0.00668 -0.00034 0.02013 9 R9 -0.37970 0.48978 -0.00094 0.02222 10 R10 0.01019 -0.00635 0.00053 0.02555 11 R11 -0.00223 -0.00384 -0.00005 0.02931 12 R12 0.00085 -0.00355 -0.00195 0.03032 13 R13 0.01908 -0.01722 -0.00075 0.03179 14 R14 0.00705 -0.00709 0.00022 0.03473 15 R15 -0.00227 0.00176 0.00163 0.03486 16 R16 -0.00107 -0.00195 -0.00072 0.03846 17 R17 0.04951 -0.09218 -0.00016 0.04160 18 R18 0.00581 -0.00494 0.00352 0.04375 19 R19 0.01678 -0.01385 0.00106 0.04863 20 R20 0.04930 -0.09549 0.00028 0.05262 21 R21 0.00580 -0.00365 -0.00011 0.05351 22 R22 -0.00174 0.00118 0.00196 0.05970 23 R23 0.00736 0.00046 0.00030 0.06258 24 R24 0.16979 0.02523 -0.00065 0.06777 25 R25 -0.03085 0.07503 -0.00150 0.07139 26 R26 -0.00199 -0.00095 -0.00023 0.07456 27 R27 -0.00195 -0.00165 -0.00127 0.07549 28 A1 0.00670 -0.01479 0.00036 0.08522 29 A2 -0.00431 0.00806 -0.00014 0.08737 30 A3 -0.00214 0.00653 0.00094 0.09708 31 A4 -0.01062 0.01806 0.00055 0.10266 32 A5 0.09862 -0.03159 -0.00213 0.11037 33 A6 0.07262 -0.07645 -0.00312 0.12605 34 A7 -0.01113 0.00854 0.00119 0.13950 35 A8 0.02263 -0.02562 0.00015 0.15691 36 A9 0.01752 0.01371 -0.00040 0.15884 37 A10 -0.05145 0.02945 -0.00039 0.17908 38 A11 0.04578 -0.06488 -0.00102 0.20830 39 A12 -0.00848 0.01449 0.00055 0.24886 40 A13 0.00170 -0.00553 -0.00084 0.24976 41 A14 -0.04534 0.03409 0.00022 0.25197 42 A15 0.10298 -0.03704 0.00158 0.27470 43 A16 -0.01927 0.02031 0.00093 0.28928 44 A17 0.05418 -0.09845 -0.00090 0.29216 45 A18 0.00574 -0.01332 -0.00127 0.30419 46 A19 -0.00409 0.00431 0.00081 0.31133 47 A20 -0.00170 0.00877 0.00039 0.31293 48 A21 0.00685 -0.00754 0.00038 0.31431 49 A22 -0.00673 0.01761 0.00030 0.31437 50 A23 0.00396 -0.01092 0.00212 0.32353 51 A24 -0.00369 0.00563 0.00023 0.32676 52 A25 -0.00116 -0.01787 0.00052 0.32702 53 A26 0.00426 0.00489 0.00018 0.33079 54 A27 0.00409 -0.00165 0.00183 0.33915 55 A28 0.06371 -0.09054 0.00003 0.34046 56 A29 0.05347 -0.01831 0.00132 0.34060 57 A30 0.01667 -0.03041 0.00042 0.36781 58 A31 -0.03611 0.02911 0.00012 0.37821 59 A32 0.00183 0.00600 -0.00026 0.39236 60 A33 -0.01499 0.01542 0.00203 0.41368 61 A34 0.07870 -0.07369 0.00837 0.44804 62 A35 0.03191 -0.01851 0.00021 0.96225 63 A36 0.03351 -0.04236 0.00477 0.96405 64 A37 -0.03587 0.02416 0.000001000.00000 65 A38 -0.00111 0.00417 0.000001000.00000 66 A39 -0.01478 0.01967 0.000001000.00000 67 A40 -0.02303 0.01548 0.000001000.00000 68 A41 -0.00051 -0.01325 0.000001000.00000 69 A42 0.01785 0.00102 0.000001000.00000 70 A43 0.01095 -0.01704 0.000001000.00000 71 A44 0.00026 0.00910 0.000001000.00000 72 A45 -0.00484 0.00317 0.000001000.00000 73 A46 -0.11935 0.07708 0.000001000.00000 74 A47 -0.11619 0.06013 0.000001000.00000 75 A48 -0.01573 0.01934 0.000001000.00000 76 A49 -0.00652 0.01246 0.000001000.00000 77 A50 0.02391 -0.03239 0.000001000.00000 78 A51 -0.01565 0.01549 0.000001000.00000 79 A52 -0.00592 0.01508 0.000001000.00000 80 A53 0.02355 -0.02964 0.000001000.00000 81 D1 0.00274 -0.01247 0.000001000.00000 82 D2 -0.05842 0.02274 0.000001000.00000 83 D3 -0.16449 0.06123 0.000001000.00000 84 D4 -0.16746 0.11547 0.000001000.00000 85 D5 0.01071 -0.01897 0.000001000.00000 86 D6 -0.05045 0.01624 0.000001000.00000 87 D7 -0.15652 0.05473 0.000001000.00000 88 D8 -0.15949 0.10897 0.000001000.00000 89 D9 -0.00202 0.03049 0.000001000.00000 90 D10 -0.00822 0.03548 0.000001000.00000 91 D11 -0.00167 -0.01052 0.000001000.00000 92 D12 -0.11548 0.02745 0.000001000.00000 93 D13 -0.16767 0.14735 0.000001000.00000 94 D14 0.11382 -0.04941 0.000001000.00000 95 D15 0.00001 -0.01143 0.000001000.00000 96 D16 -0.05218 0.10847 0.000001000.00000 97 D17 0.11972 -0.09250 0.000001000.00000 98 D18 -0.04628 0.06538 0.000001000.00000 99 D19 0.17165 -0.14428 0.000001000.00000 100 D20 0.05785 -0.10630 0.000001000.00000 101 D21 0.00565 0.01360 0.000001000.00000 102 D22 0.01977 0.02188 0.000001000.00000 103 D23 0.03812 0.01279 0.000001000.00000 104 D24 0.03744 0.00716 0.000001000.00000 105 D25 -0.01247 0.02187 0.000001000.00000 106 D26 0.00588 0.01278 0.000001000.00000 107 D27 0.00520 0.00715 0.000001000.00000 108 D28 0.02249 0.01701 0.000001000.00000 109 D29 0.04083 0.00792 0.000001000.00000 110 D30 0.04015 0.00229 0.000001000.00000 111 D31 0.17320 -0.02440 0.000001000.00000 112 D32 0.02142 0.04182 0.000001000.00000 113 D33 0.00003 0.03034 0.000001000.00000 114 D34 -0.00495 0.00801 0.000001000.00000 115 D35 0.04064 0.01388 0.000001000.00000 116 D36 0.03565 -0.00846 0.000001000.00000 117 D37 0.16215 -0.12020 0.000001000.00000 118 D38 0.15717 -0.14253 0.000001000.00000 119 D39 0.01260 -0.00951 0.000001000.00000 120 D40 -0.00605 0.00202 0.000001000.00000 121 D41 -0.00392 0.00607 0.000001000.00000 122 D42 -0.02239 -0.00797 0.000001000.00000 123 D43 -0.04104 0.00356 0.000001000.00000 124 D44 -0.03891 0.00760 0.000001000.00000 125 D45 -0.01496 -0.01169 0.000001000.00000 126 D46 -0.03360 -0.00016 0.000001000.00000 127 D47 -0.03147 0.00389 0.000001000.00000 128 D48 0.00114 -0.03730 0.000001000.00000 129 D49 0.00510 -0.01969 0.000001000.00000 130 D50 -0.00138 0.08233 0.000001000.00000 131 D51 -0.09738 0.15453 0.000001000.00000 132 D52 0.04955 0.00367 0.000001000.00000 133 D53 -0.00418 0.06319 0.000001000.00000 134 D54 -0.10017 0.13539 0.000001000.00000 135 D55 0.04676 -0.01547 0.000001000.00000 136 D56 0.00097 0.05807 0.000001000.00000 137 D57 -0.09503 0.13026 0.000001000.00000 138 D58 0.05190 -0.02060 0.000001000.00000 139 D59 -0.04815 -0.04500 0.000001000.00000 140 D60 -0.04922 -0.06589 0.000001000.00000 141 D61 -0.04508 -0.06954 0.000001000.00000 142 D62 -0.04812 -0.02998 0.000001000.00000 143 D63 -0.04919 -0.05087 0.000001000.00000 144 D64 -0.04505 -0.05452 0.000001000.00000 145 D65 -0.05476 -0.02034 0.000001000.00000 146 D66 -0.05583 -0.04123 0.000001000.00000 147 D67 -0.05169 -0.04488 0.000001000.00000 148 D68 0.03610 -0.01487 0.000001000.00000 149 D69 0.05031 -0.02213 0.000001000.00000 150 D70 0.13677 -0.12702 0.000001000.00000 151 D71 0.15099 -0.13429 0.000001000.00000 152 D72 -0.01333 0.02860 0.000001000.00000 153 D73 0.00089 0.02134 0.000001000.00000 154 D74 0.08856 -0.02531 0.000001000.00000 155 D75 0.09575 -0.00649 0.000001000.00000 156 D76 0.09553 -0.00584 0.000001000.00000 157 D77 0.16877 -0.08851 0.000001000.00000 158 D78 0.17596 -0.06970 0.000001000.00000 159 D79 0.17575 -0.06904 0.000001000.00000 160 D80 0.01174 0.05848 0.000001000.00000 161 D81 0.01893 0.07730 0.000001000.00000 162 D82 0.01872 0.07795 0.000001000.00000 163 D83 -0.03646 0.03324 0.000001000.00000 164 D84 -0.05256 0.02944 0.000001000.00000 165 D85 -0.14179 0.12679 0.000001000.00000 166 D86 -0.15788 0.12299 0.000001000.00000 167 D87 0.01934 -0.02331 0.000001000.00000 168 D88 0.00324 -0.02711 0.000001000.00000 169 D89 0.00989 -0.05530 0.000001000.00000 170 D90 -0.04037 -0.05779 0.000001000.00000 171 D91 0.02667 -0.08254 0.000001000.00000 172 D92 -0.02360 -0.08502 0.000001000.00000 173 D93 0.01627 -0.06883 0.000001000.00000 174 D94 -0.03399 -0.07131 0.000001000.00000 175 D95 -0.01743 -0.01573 0.000001000.00000 176 D96 -0.00433 -0.00778 0.000001000.00000 177 D97 -0.02866 -0.01268 0.000001000.00000 178 D98 -0.01557 -0.00473 0.000001000.00000 RFO step: Lambda0=6.078707897D-03 Lambda=-1.85049789D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.04367345 RMS(Int)= 0.00130437 Iteration 2 RMS(Cart)= 0.00143899 RMS(Int)= 0.00052116 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00052116 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81439 0.00233 0.00000 0.00534 0.00513 2.81952 R2 2.66062 0.00276 0.00000 0.00005 0.00017 2.66079 R3 2.30260 0.00300 0.00000 0.00024 0.00024 2.30285 R4 2.61715 0.00222 0.00000 0.01977 0.01911 2.63627 R5 4.30232 0.00578 0.00000 -0.11458 -0.11422 4.18810 R6 5.11411 0.00218 0.00000 -0.19887 -0.19958 4.91453 R7 2.06310 -0.00013 0.00000 0.00267 0.00281 2.06591 R8 2.81822 0.00211 0.00000 0.00499 0.00506 2.82328 R9 4.24018 0.00822 0.00000 -0.08665 -0.08688 4.15330 R10 2.06313 0.00043 0.00000 0.00101 0.00101 2.06414 R11 2.66004 0.00263 0.00000 0.00080 0.00110 2.66114 R12 2.30250 0.00346 0.00000 -0.00016 -0.00016 2.30234 R13 2.81334 0.00129 0.00000 0.00353 0.00360 2.81694 R14 2.87271 0.00317 0.00000 0.00326 0.00371 2.87641 R15 2.12842 0.00051 0.00000 -0.00122 -0.00122 2.12720 R16 2.11863 0.00053 0.00000 0.00092 0.00092 2.11955 R17 2.59838 -0.00041 0.00000 0.01920 0.01931 2.61768 R18 2.08212 0.00041 0.00000 0.00166 0.00166 2.08378 R19 2.81506 0.00024 0.00000 0.00268 0.00224 2.81730 R20 2.59589 -0.00025 0.00000 0.02071 0.02055 2.61644 R21 2.08229 0.00029 0.00000 0.00111 0.00111 2.08341 R22 2.12811 0.00021 0.00000 -0.00148 -0.00148 2.12664 R23 2.11527 0.00172 0.00000 0.00068 0.00118 2.11644 R24 4.18687 -0.00077 0.00000 -0.09502 -0.09437 4.09251 R25 2.66837 0.00655 0.00000 -0.01450 -0.01456 2.65381 R26 2.07767 0.00096 0.00000 0.00037 0.00037 2.07804 R27 2.07728 0.00101 0.00000 0.00083 0.00083 2.07812 A1 1.89627 -0.00052 0.00000 0.00529 0.00490 1.90117 A2 2.35427 0.00039 0.00000 -0.00203 -0.00183 2.35244 A3 2.03201 0.00014 0.00000 -0.00316 -0.00296 2.02905 A4 1.87764 -0.00018 0.00000 -0.00398 -0.00388 1.87375 A5 1.74366 -0.00056 0.00000 -0.03531 -0.03518 1.70849 A6 2.52660 -0.00057 0.00000 0.01595 0.01598 2.54258 A7 2.09199 0.00062 0.00000 -0.00363 -0.00319 2.08879 A8 1.84743 0.00111 0.00000 -0.00536 -0.00512 1.84232 A9 1.73076 0.00068 0.00000 -0.03114 -0.03183 1.69893 A10 2.22369 0.00021 0.00000 0.00179 0.00103 2.22471 A11 1.53425 -0.00183 0.00000 0.04662 0.04618 1.58043 A12 1.86854 0.00097 0.00000 -0.00477 -0.00465 1.86389 A13 1.89387 -0.00095 0.00000 0.01313 0.01271 1.90658 A14 2.21307 0.00026 0.00000 -0.00751 -0.00905 2.20402 A15 1.73335 0.00002 0.00000 -0.03114 -0.03082 1.70253 A16 2.10388 -0.00039 0.00000 -0.00923 -0.00908 2.09480 A17 1.51709 -0.00087 0.00000 0.05609 0.05624 1.57333 A18 1.90042 -0.00108 0.00000 0.00654 0.00566 1.90609 A19 2.35551 -0.00020 0.00000 0.00015 -0.00076 2.35475 A20 2.02717 0.00129 0.00000 -0.00578 -0.00667 2.02051 A21 1.87828 0.00084 0.00000 -0.00068 -0.00056 1.87771 A22 1.98631 0.00027 0.00000 -0.00376 -0.00550 1.98081 A23 1.86455 -0.00011 0.00000 -0.00065 0.00005 1.86460 A24 1.92570 0.00010 0.00000 -0.00152 -0.00116 1.92454 A25 1.89552 0.00011 0.00000 0.00527 0.00546 1.90098 A26 1.92562 -0.00021 0.00000 -0.00111 -0.00031 1.92531 A27 1.86063 -0.00018 0.00000 0.00236 0.00210 1.86273 A28 1.61982 -0.00039 0.00000 0.02275 0.02197 1.64180 A29 1.69220 -0.00109 0.00000 -0.00047 0.00032 1.69252 A30 1.72236 -0.00055 0.00000 0.02867 0.02856 1.75092 A31 2.10535 -0.00002 0.00000 -0.01220 -0.01286 2.09249 A32 2.02111 0.00051 0.00000 -0.00219 -0.00239 2.01873 A33 2.09708 0.00027 0.00000 -0.00404 -0.00458 2.09250 A34 1.61702 -0.00070 0.00000 -0.00446 -0.00539 1.61162 A35 1.69677 -0.00110 0.00000 0.01586 0.01621 1.71297 A36 1.71523 -0.00056 0.00000 0.02741 0.02790 1.74312 A37 2.10779 0.00004 0.00000 0.00104 0.00113 2.10892 A38 2.02183 0.00025 0.00000 -0.00694 -0.00729 2.01454 A39 2.09581 0.00057 0.00000 -0.00811 -0.00862 2.08718 A40 1.98439 0.00100 0.00000 -0.00212 -0.00311 1.98128 A41 1.89551 -0.00002 0.00000 0.00903 0.00877 1.90428 A42 1.94083 -0.00085 0.00000 -0.00622 -0.00445 1.93638 A43 1.87064 -0.00055 0.00000 0.00509 0.00588 1.87652 A44 1.90108 0.00034 0.00000 -0.00760 -0.00884 1.89224 A45 1.86644 0.00004 0.00000 0.00271 0.00251 1.86895 A46 1.42820 0.00047 0.00000 0.03760 0.03706 1.46526 A47 1.80569 -0.00013 0.00000 0.05277 0.05132 1.85701 A48 2.06829 0.00022 0.00000 -0.00425 -0.00452 2.06377 A49 2.11413 0.00010 0.00000 -0.00331 -0.00324 2.11089 A50 2.08986 -0.00034 0.00000 0.00906 0.00921 2.09906 A51 2.06501 0.00015 0.00000 -0.00153 -0.00204 2.06298 A52 2.11624 0.00017 0.00000 -0.00564 -0.00535 2.11088 A53 2.09054 -0.00031 0.00000 0.00735 0.00759 2.09812 D1 -0.05347 0.00027 0.00000 -0.00752 -0.00736 -0.06083 D2 -1.97775 -0.00067 0.00000 0.01374 0.01300 -1.96474 D3 -2.45459 0.00004 0.00000 0.05285 0.05412 -2.40047 D4 2.67713 0.00168 0.00000 -0.01947 -0.01977 2.65736 D5 3.04700 0.00101 0.00000 -0.00404 -0.00397 3.04303 D6 1.12273 0.00008 0.00000 0.01722 0.01639 1.13912 D7 0.64588 0.00079 0.00000 0.05633 0.05751 0.70339 D8 -0.50558 0.00242 0.00000 -0.01600 -0.01638 -0.52196 D9 0.08028 -0.00032 0.00000 -0.01908 -0.01909 0.06119 D10 -3.02878 -0.00092 0.00000 -0.02182 -0.02176 -3.05054 D11 0.00581 -0.00006 0.00000 0.02939 0.02909 0.03490 D12 -1.85009 -0.00011 0.00000 0.06132 0.06086 -1.78924 D13 2.68154 0.00172 0.00000 -0.02087 -0.02091 2.66063 D14 1.85782 -0.00030 0.00000 -0.01384 -0.01358 1.84425 D15 0.00192 -0.00035 0.00000 0.01809 0.01819 0.02011 D16 -1.74963 0.00148 0.00000 -0.06410 -0.06358 -1.81321 D17 2.74213 -0.00035 0.00000 0.01289 0.01346 2.75560 D18 -0.86532 0.00143 0.00000 -0.03737 -0.03654 -0.90186 D19 -2.68443 -0.00172 0.00000 0.04436 0.04422 -2.64021 D20 1.74285 -0.00177 0.00000 0.07629 0.07598 1.81883 D21 -0.00870 0.00006 0.00000 -0.00590 -0.00579 -0.01449 D22 3.06597 -0.00026 0.00000 -0.02857 -0.02763 3.03834 D23 0.94592 -0.00003 0.00000 -0.03093 -0.02995 0.91597 D24 -1.18225 -0.00020 0.00000 -0.03304 -0.03258 -1.21482 D25 1.11798 -0.00018 0.00000 -0.00943 -0.00931 1.10867 D26 -1.00206 0.00005 0.00000 -0.01179 -0.01164 -1.01370 D27 -3.13023 -0.00013 0.00000 -0.01390 -0.01426 3.13869 D28 -1.12352 0.00001 0.00000 -0.02591 -0.02551 -1.14903 D29 3.03962 0.00024 0.00000 -0.02827 -0.02783 3.01179 D30 0.91145 0.00006 0.00000 -0.03039 -0.03046 0.88099 D31 1.22723 -0.00120 0.00000 -0.10085 -0.10129 1.12594 D32 -1.20488 -0.00126 0.00000 -0.04737 -0.04700 -1.25188 D33 0.04372 -0.00017 0.00000 -0.04224 -0.04209 0.00163 D34 -3.11217 0.00037 0.00000 0.04264 0.04261 -3.06957 D35 2.01174 -0.00090 0.00000 -0.04189 -0.04174 1.97000 D36 -1.14416 -0.00036 0.00000 0.04298 0.04296 -1.10120 D37 -2.66703 -0.00199 0.00000 0.00379 0.00425 -2.66278 D38 0.46026 -0.00145 0.00000 0.08866 0.08895 0.54921 D39 -1.11954 0.00082 0.00000 -0.00713 -0.00657 -1.12610 D40 0.99792 0.00059 0.00000 -0.01566 -0.01568 0.98224 D41 3.12797 0.00045 0.00000 -0.01311 -0.01325 3.11471 D42 -3.06763 0.00004 0.00000 0.00729 0.00790 -3.05973 D43 -0.95018 -0.00019 0.00000 -0.00124 -0.00121 -0.95139 D44 1.17987 -0.00033 0.00000 0.00131 0.00122 1.18109 D45 1.11316 0.00057 0.00000 0.00881 0.01004 1.12320 D46 -3.05257 0.00034 0.00000 0.00028 0.00093 -3.05164 D47 -0.92252 0.00021 0.00000 0.00283 0.00336 -0.91916 D48 -0.07692 0.00031 0.00000 0.03720 0.03724 -0.03968 D49 3.07595 -0.00011 0.00000 -0.02973 -0.02937 3.04658 D50 1.21392 -0.00006 0.00000 -0.07575 -0.07523 1.13868 D51 -0.52767 0.00147 0.00000 -0.08720 -0.08675 -0.61441 D52 2.97753 -0.00080 0.00000 -0.03253 -0.03244 2.94509 D53 -2.97742 0.00017 0.00000 -0.07188 -0.07170 -3.04912 D54 1.56418 0.00169 0.00000 -0.08333 -0.08321 1.48097 D55 -1.21381 -0.00058 0.00000 -0.02866 -0.02890 -1.24271 D56 -0.96154 -0.00006 0.00000 -0.07022 -0.06979 -1.03133 D57 -2.70312 0.00146 0.00000 -0.08168 -0.08130 -2.78442 D58 0.80207 -0.00080 0.00000 -0.02701 -0.02699 0.77508 D59 0.00841 0.00019 0.00000 0.09088 0.09068 0.09910 D60 2.08912 0.00012 0.00000 0.10220 0.10224 2.19136 D61 -2.14492 -0.00034 0.00000 0.10742 0.10807 -2.03684 D62 -2.06584 0.00009 0.00000 0.09042 0.09033 -1.97551 D63 0.01487 0.00001 0.00000 0.10174 0.10188 0.11676 D64 2.06402 -0.00045 0.00000 0.10696 0.10772 2.17174 D65 2.18392 0.00036 0.00000 0.08513 0.08477 2.26869 D66 -2.01856 0.00029 0.00000 0.09646 0.09633 -1.92223 D67 0.03059 -0.00017 0.00000 0.10167 0.10216 0.13275 D68 -1.15864 -0.00052 0.00000 -0.00171 -0.00150 -1.16014 D69 1.82434 -0.00067 0.00000 0.00995 0.01010 1.83444 D70 0.54213 -0.00166 0.00000 0.02238 0.02188 0.56400 D71 -2.75807 -0.00180 0.00000 0.03405 0.03348 -2.72459 D72 -2.97880 0.00075 0.00000 -0.03438 -0.03438 -3.01318 D73 0.00419 0.00061 0.00000 -0.02271 -0.02278 -0.01859 D74 -1.22519 -0.00015 0.00000 -0.05916 -0.05931 -1.28450 D75 2.96316 -0.00035 0.00000 -0.07266 -0.07245 2.89072 D76 0.94967 -0.00028 0.00000 -0.07467 -0.07398 0.87569 D77 0.52040 -0.00187 0.00000 -0.04313 -0.04341 0.47699 D78 -1.57442 -0.00208 0.00000 -0.05662 -0.05655 -1.63098 D79 2.69526 -0.00200 0.00000 -0.05863 -0.05809 2.63718 D80 -2.97951 0.00080 0.00000 -0.08666 -0.08679 -3.06630 D81 1.20884 0.00059 0.00000 -0.10015 -0.09993 1.10892 D82 -0.80465 0.00067 0.00000 -0.10217 -0.10146 -0.90612 D83 1.14754 0.00058 0.00000 -0.01890 -0.01932 1.12822 D84 -1.83201 0.00058 0.00000 -0.02085 -0.02141 -1.85342 D85 -0.55322 0.00208 0.00000 -0.02363 -0.02322 -0.57643 D86 2.75042 0.00208 0.00000 -0.02557 -0.02531 2.72511 D87 2.96175 -0.00063 0.00000 0.02138 0.02155 2.98330 D88 -0.01780 -0.00063 0.00000 0.01944 0.01946 0.00166 D89 1.43818 0.00028 0.00000 0.03160 0.03107 1.46925 D90 1.57433 0.00074 0.00000 0.06306 0.06364 1.63797 D91 -0.76206 -0.00065 0.00000 0.04426 0.04446 -0.71760 D92 -0.62591 -0.00019 0.00000 0.07572 0.07703 -0.54888 D93 -2.77827 -0.00020 0.00000 0.04069 0.04071 -2.73756 D94 -2.64212 0.00026 0.00000 0.07216 0.07328 -2.56884 D95 0.00965 -0.00019 0.00000 0.03286 0.03254 0.04219 D96 2.99166 -0.00015 0.00000 0.03355 0.03339 3.02505 D97 -2.97560 -0.00009 0.00000 0.02249 0.02217 -2.95343 D98 0.00640 -0.00005 0.00000 0.02318 0.02302 0.02942 Item Value Threshold Converged? Maximum Force 0.008216 0.000450 NO RMS Force 0.001336 0.000300 NO Maximum Displacement 0.210512 0.001800 NO RMS Displacement 0.043435 0.001200 NO Predicted change in Energy= 1.946788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.897632 0.146908 -0.450345 2 6 0 0.707989 1.043983 -0.528768 3 6 0 0.156812 1.117133 0.750695 4 6 0 1.032836 0.302075 1.645311 5 8 0 2.089849 -0.240729 0.889558 6 8 0 0.995371 -0.028652 2.817312 7 8 0 2.674461 -0.321815 -1.263889 8 6 0 -2.388757 0.640581 -0.149504 9 6 0 -1.625664 -0.165137 0.845771 10 6 0 -0.620875 -0.312263 -1.671779 11 6 0 -1.779985 0.616650 -1.544392 12 1 0 -3.425371 0.204262 -0.196175 13 1 0 -2.499270 1.697600 0.208999 14 1 0 -2.562430 0.285104 -2.282164 15 1 0 -1.448544 1.640611 -1.854219 16 6 0 -1.007831 -1.341346 0.453792 17 6 0 -0.511573 -1.426482 -0.857177 18 1 0 -0.109216 -0.299561 -2.648267 19 1 0 -1.916143 -0.021797 1.899809 20 1 0 0.079961 -2.299375 -1.169375 21 1 0 -0.784717 -2.133242 1.183418 22 1 0 -0.417754 1.950945 1.160265 23 1 0 0.645611 1.792088 -1.323501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492027 0.000000 3 C 2.326862 1.395053 0.000000 4 C 2.272382 2.320037 1.494014 0.000000 5 O 1.408031 2.360439 2.366370 1.408217 0.000000 6 O 3.394477 3.525533 2.507372 1.218347 2.226902 7 O 1.218614 2.504560 3.530960 3.398179 2.232864 8 C 4.325199 3.145855 2.741784 3.878563 4.681268 9 C 3.767081 2.966018 2.197834 2.815169 3.716539 10 C 2.836479 2.216248 2.918278 3.757027 3.730092 11 C 3.865548 2.721050 3.044517 4.264402 4.651325 12 H 5.329377 4.230888 3.816010 4.824547 5.638660 13 H 4.708729 3.355298 2.772210 4.060327 5.027951 14 H 4.823568 3.787602 4.157496 5.324592 5.655088 15 H 3.924145 2.600658 3.104315 4.493956 4.856746 16 C 3.387341 3.098266 2.736542 2.878346 3.316153 17 C 2.906086 2.774595 3.082526 3.411093 3.350297 18 H 3.009590 2.639168 3.691982 4.483421 4.166000 19 H 4.482919 3.730944 2.629595 2.977607 4.137211 20 H 3.131331 3.461624 3.919835 3.949427 3.537920 21 H 3.881141 3.905702 3.411548 3.073697 3.454140 22 H 3.348078 2.223220 1.092298 2.249056 3.341375 23 H 2.244232 1.093231 2.235347 3.344238 3.334037 6 7 8 9 10 6 O 0.000000 7 O 4.422837 0.000000 8 C 4.549966 5.272972 0.000000 9 C 3.282594 4.792315 1.490659 0.000000 10 C 4.779604 3.320497 2.520047 2.714646 0.000000 11 C 5.209940 4.560864 1.522133 2.519501 1.490853 12 H 5.355213 6.214879 1.125665 2.112121 3.210826 13 H 4.689963 5.745862 1.121618 2.153707 3.332453 14 H 6.225836 5.369382 2.169046 3.296092 2.121097 15 H 5.530132 4.604213 2.188633 3.253005 2.128859 16 C 3.364849 4.189170 2.489770 1.385219 2.393073 17 C 4.210306 3.396545 2.880516 2.394206 1.384560 18 H 5.582657 3.108995 3.510554 3.811297 1.102491 19 H 3.052666 5.583247 2.204948 1.102689 3.810293 20 H 4.678443 3.263603 3.972159 3.394840 2.166147 21 H 3.204313 4.608307 3.470406 2.166710 3.390421 22 H 2.943048 4.539136 2.705070 2.456778 3.630956 23 H 4.536933 2.930593 3.451322 3.700697 2.480641 11 12 13 14 15 11 C 0.000000 12 H 2.166806 0.000000 13 H 2.181789 1.803299 0.000000 14 H 1.125367 2.258883 2.864442 0.000000 15 H 1.119974 2.952974 2.316062 1.805901 0.000000 16 C 2.902190 2.942085 3.394040 3.542255 3.796474 17 C 2.501104 3.403891 3.853253 3.027561 3.358433 18 H 2.202147 4.154935 4.226699 2.548357 2.487686 19 H 3.505521 2.592686 2.480967 4.242732 4.132188 20 H 3.478971 4.416183 4.952591 3.860060 4.281219 21 H 3.999176 3.786853 4.308657 4.584638 4.889772 22 H 3.309257 3.733175 2.302564 4.384630 3.200929 23 H 2.704433 4.512754 3.499681 3.671725 2.165662 16 17 18 19 20 16 C 0.000000 17 C 1.404336 0.000000 18 H 3.393464 2.154030 0.000000 19 H 2.158057 3.398078 4.901749 0.000000 20 H 2.176185 1.099692 2.494427 4.311808 0.000000 21 H 1.099651 2.176728 4.301220 2.500308 2.512151 22 H 3.418549 3.935211 4.434511 2.585306 4.872388 23 H 3.963717 3.451916 2.588390 4.499166 4.133254 21 22 23 21 H 0.000000 22 H 4.100705 0.000000 23 H 4.872237 2.706487 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 1.486745 -1.120345 -0.252586 2 6 0 0.315821 -0.709600 -1.081060 3 6 0 0.267773 0.684592 -1.071486 4 6 0 1.441959 1.151491 -0.274386 5 8 0 2.170578 0.033594 0.175607 6 8 0 1.848563 2.235921 0.103840 7 8 0 1.930713 -2.186024 0.137594 8 6 0 -2.409446 0.743519 -0.482921 9 6 0 -1.303882 1.345557 0.315418 10 6 0 -1.283370 -1.368989 0.304417 11 6 0 -2.351976 -0.776070 -0.549499 12 1 0 -3.373091 1.051007 0.011003 13 1 0 -2.423538 1.178286 -1.516752 14 1 0 -3.335942 -1.197492 -0.202131 15 1 0 -2.197913 -1.125166 -1.602466 16 6 0 -0.825443 0.688653 1.437205 17 6 0 -0.839501 -0.715606 1.441552 18 1 0 -1.164812 -2.462091 0.223436 19 1 0 -1.194653 2.439561 0.230882 20 1 0 -0.368508 -1.271194 2.265452 21 1 0 -0.319674 1.240380 2.242827 22 1 0 -0.150298 1.322317 -1.853559 23 1 0 -0.062498 -1.382745 -1.854949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2504391 0.8676331 0.6609047 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0652874618 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.001153 -0.007843 -0.003973 Ang= -1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501989116426E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003498372 -0.000573150 0.000339372 2 6 0.006118379 0.000402458 -0.000466122 3 6 0.011188310 0.006639091 0.005781547 4 6 -0.004844916 -0.004941627 -0.003089614 5 8 -0.000448165 0.000582086 -0.000928647 6 8 0.000873969 0.002270825 0.006098011 7 8 0.004018079 0.000617359 -0.002481588 8 6 0.001878403 0.000855449 -0.000508128 9 6 -0.008223099 -0.004581806 -0.000064193 10 6 -0.006634715 -0.006495954 -0.006502026 11 6 0.002775748 -0.001218939 0.001191351 12 1 -0.000883704 0.000415161 0.000056488 13 1 0.000334587 0.000150227 -0.000391543 14 1 -0.000173826 0.000439932 -0.000134843 15 1 -0.002842965 0.002818024 0.000020067 16 6 -0.001409914 0.001709154 0.001131648 17 6 0.001897830 0.002855169 -0.000985308 18 1 0.002190291 0.001612079 0.000886943 19 1 0.002753491 0.001677006 0.000382142 20 1 0.001296165 -0.000057746 0.000417768 21 1 0.000869919 -0.000322487 0.000412510 22 1 -0.003914490 -0.002213429 -0.000391109 23 1 -0.003321006 -0.002638882 -0.000774727 ------------------------------------------------------------------- Cartesian Forces: Max 0.011188310 RMS 0.003201114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005222736 RMS 0.001030998 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02043 0.00431 0.01027 0.01054 0.01314 Eigenvalues --- 0.01595 0.01860 0.02011 0.02223 0.02570 Eigenvalues --- 0.02991 0.03077 0.03226 0.03458 0.03494 Eigenvalues --- 0.03928 0.04210 0.04308 0.04903 0.05307 Eigenvalues --- 0.05374 0.06035 0.06308 0.06756 0.07166 Eigenvalues --- 0.07390 0.07436 0.08513 0.08682 0.09720 Eigenvalues --- 0.10165 0.10821 0.12296 0.13882 0.15711 Eigenvalues --- 0.15896 0.17771 0.20918 0.24918 0.24953 Eigenvalues --- 0.25194 0.27425 0.28918 0.29241 0.30383 Eigenvalues --- 0.31141 0.31294 0.31432 0.31437 0.32406 Eigenvalues --- 0.32676 0.32703 0.33079 0.33942 0.34046 Eigenvalues --- 0.34060 0.36695 0.37726 0.39252 0.41369 Eigenvalues --- 0.44794 0.96225 0.964631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D51 D13 D19 1 0.51790 0.49774 0.15660 0.14841 -0.13825 D54 D57 D70 D71 D37 1 0.13779 0.13087 -0.12953 -0.12908 -0.12435 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00446 -0.00322 0.00537 -0.02043 2 R2 -0.00216 -0.00830 0.00079 0.00431 3 R3 0.00082 -0.00717 0.00141 0.01027 4 R4 0.05399 -0.10793 -0.00077 0.01054 5 R5 -0.32577 0.51790 -0.00183 0.01314 6 R6 0.18421 0.09539 -0.00184 0.01595 7 R7 0.00063 -0.00765 -0.00062 0.01860 8 R8 0.00443 -0.00381 -0.00059 0.02011 9 R9 -0.37041 0.49774 -0.00103 0.02223 10 R10 0.00981 -0.00695 0.00107 0.02570 11 R11 -0.00208 -0.00704 0.00084 0.02991 12 R12 0.00085 -0.00712 0.00284 0.03077 13 R13 0.01694 -0.01722 -0.00106 0.03226 14 R14 0.00630 -0.00603 -0.00105 0.03458 15 R15 -0.00212 0.00037 -0.00100 0.03494 16 R16 -0.00112 -0.00145 0.00137 0.03928 17 R17 0.04691 -0.09165 0.00003 0.04210 18 R18 0.00554 -0.00441 0.00477 0.04308 19 R19 0.01691 -0.01619 0.00089 0.04903 20 R20 0.04676 -0.09400 -0.00121 0.05307 21 R21 0.00557 -0.00423 -0.00010 0.05374 22 R22 -0.00156 0.00121 0.00021 0.06035 23 R23 0.00467 -0.00075 -0.00109 0.06308 24 R24 0.17513 0.02943 -0.00034 0.06756 25 R25 -0.02986 0.07200 -0.00231 0.07166 26 R26 -0.00195 -0.00198 0.00027 0.07390 27 R27 -0.00194 -0.00254 -0.00124 0.07436 28 A1 0.00587 -0.01011 -0.00016 0.08513 29 A2 -0.00386 0.00645 -0.00037 0.08682 30 A3 -0.00180 0.00324 -0.00083 0.09720 31 A4 -0.00920 0.01671 0.00070 0.10165 32 A5 0.10132 -0.04136 -0.00146 0.10821 33 A6 0.07634 -0.09151 -0.00276 0.12296 34 A7 -0.01368 0.01015 -0.00081 0.13882 35 A8 0.02240 -0.03109 0.00000 0.15711 36 A9 0.02006 0.01575 0.00019 0.15896 37 A10 -0.05087 0.03416 -0.00021 0.17771 38 A11 0.04160 -0.05806 -0.00153 0.20918 39 A12 -0.00912 0.01171 -0.00034 0.24918 40 A13 0.00177 -0.00183 0.00129 0.24953 41 A14 -0.04717 0.03861 0.00185 0.25194 42 A15 0.10454 -0.03845 -0.00109 0.27425 43 A16 -0.02264 0.02151 0.00127 0.28918 44 A17 0.05112 -0.09337 -0.00074 0.29241 45 A18 0.00589 -0.00693 0.00088 0.30383 46 A19 -0.00404 0.00437 -0.00006 0.31141 47 A20 -0.00134 0.00162 0.00059 0.31294 48 A21 0.00664 -0.01325 -0.00007 0.31432 49 A22 -0.00760 0.01967 0.00000 0.31437 50 A23 0.00370 -0.01326 0.00089 0.32406 51 A24 -0.00255 0.00414 -0.00022 0.32676 52 A25 -0.00041 -0.01739 0.00026 0.32703 53 A26 0.00393 0.00596 0.00035 0.33079 54 A27 0.00361 -0.00143 -0.00239 0.33942 55 A28 0.06274 -0.09500 0.00016 0.34046 56 A29 0.05317 -0.01747 0.00086 0.34060 57 A30 0.01434 -0.01794 0.00115 0.36695 58 A31 -0.03729 0.03516 -0.00040 0.37726 59 A32 -0.00089 0.00327 -0.00026 0.39252 60 A33 -0.01694 0.01599 0.00072 0.41369 61 A34 0.08019 -0.07379 0.00470 0.44794 62 A35 0.03076 -0.01151 -0.00005 0.96225 63 A36 0.02974 -0.03526 0.00669 0.96463 64 A37 -0.03745 0.02535 0.000001000.00000 65 A38 -0.00268 0.00387 0.000001000.00000 66 A39 -0.01636 0.01871 0.000001000.00000 67 A40 -0.01983 0.01479 0.000001000.00000 68 A41 -0.00050 -0.01441 0.000001000.00000 69 A42 0.01545 0.00768 0.000001000.00000 70 A43 0.00840 -0.02024 0.000001000.00000 71 A44 0.00090 0.00685 0.000001000.00000 72 A45 -0.00386 0.00401 0.000001000.00000 73 A46 -0.12352 0.08352 0.000001000.00000 74 A47 -0.12010 0.07073 0.000001000.00000 75 A48 -0.01564 0.01942 0.000001000.00000 76 A49 -0.00608 0.01189 0.000001000.00000 77 A50 0.02297 -0.03092 0.000001000.00000 78 A51 -0.01540 0.01505 0.000001000.00000 79 A52 -0.00545 0.01464 0.000001000.00000 80 A53 0.02253 -0.02856 0.000001000.00000 81 D1 0.00226 -0.02082 0.000001000.00000 82 D2 -0.05792 0.02410 0.000001000.00000 83 D3 -0.16904 0.06915 0.000001000.00000 84 D4 -0.16310 0.11409 0.000001000.00000 85 D5 0.00956 -0.03560 0.000001000.00000 86 D6 -0.05062 0.00932 0.000001000.00000 87 D7 -0.16174 0.05437 0.000001000.00000 88 D8 -0.15579 0.09931 0.000001000.00000 89 D9 0.00015 0.03017 0.000001000.00000 90 D10 -0.00554 0.04172 0.000001000.00000 91 D11 -0.00315 0.00223 0.000001000.00000 92 D12 -0.11830 0.04139 0.000001000.00000 93 D13 -0.16300 0.14841 0.000001000.00000 94 D14 0.11457 -0.04967 0.000001000.00000 95 D15 -0.00058 -0.01051 0.000001000.00000 96 D16 -0.04528 0.09651 0.000001000.00000 97 D17 0.11994 -0.09765 0.000001000.00000 98 D18 -0.03992 0.04854 0.000001000.00000 99 D19 0.16591 -0.13825 0.000001000.00000 100 D20 0.05076 -0.09908 0.000001000.00000 101 D21 0.00605 0.00794 0.000001000.00000 102 D22 0.02001 0.01722 0.000001000.00000 103 D23 0.03851 0.00720 0.000001000.00000 104 D24 0.03838 0.00071 0.000001000.00000 105 D25 -0.01121 0.02166 0.000001000.00000 106 D26 0.00728 0.01164 0.000001000.00000 107 D27 0.00716 0.00515 0.000001000.00000 108 D28 0.02230 0.01410 0.000001000.00000 109 D29 0.04079 0.00409 0.000001000.00000 110 D30 0.04067 -0.00240 0.000001000.00000 111 D31 0.17829 -0.02774 0.000001000.00000 112 D32 0.02481 0.05256 0.000001000.00000 113 D33 0.00287 0.01717 0.000001000.00000 114 D34 -0.00695 0.03525 0.000001000.00000 115 D35 0.04235 0.00363 0.000001000.00000 116 D36 0.03253 0.02172 0.000001000.00000 117 D37 0.15975 -0.12435 0.000001000.00000 118 D38 0.14994 -0.10626 0.000001000.00000 119 D39 0.01305 -0.01652 0.000001000.00000 120 D40 -0.00509 -0.00095 0.000001000.00000 121 D41 -0.00361 0.00607 0.000001000.00000 122 D42 -0.02174 -0.01254 0.000001000.00000 123 D43 -0.03988 0.00303 0.000001000.00000 124 D44 -0.03840 0.01005 0.000001000.00000 125 D45 -0.01516 -0.01674 0.000001000.00000 126 D46 -0.03330 -0.00117 0.000001000.00000 127 D47 -0.03182 0.00585 0.000001000.00000 128 D48 -0.00160 -0.02986 0.000001000.00000 129 D49 0.00592 -0.04387 0.000001000.00000 130 D50 0.00209 0.08571 0.000001000.00000 131 D51 -0.09081 0.15660 0.000001000.00000 132 D52 0.05013 0.01758 0.000001000.00000 133 D53 -0.00048 0.06690 0.000001000.00000 134 D54 -0.09338 0.13779 0.000001000.00000 135 D55 0.04756 -0.00124 0.000001000.00000 136 D56 0.00454 0.05998 0.000001000.00000 137 D57 -0.08836 0.13087 0.000001000.00000 138 D58 0.05258 -0.00816 0.000001000.00000 139 D59 -0.05515 -0.04798 0.000001000.00000 140 D60 -0.05771 -0.07417 0.000001000.00000 141 D61 -0.05358 -0.07357 0.000001000.00000 142 D62 -0.05474 -0.03177 0.000001000.00000 143 D63 -0.05730 -0.05796 0.000001000.00000 144 D64 -0.05317 -0.05737 0.000001000.00000 145 D65 -0.06111 -0.02322 0.000001000.00000 146 D66 -0.06367 -0.04941 0.000001000.00000 147 D67 -0.05954 -0.04881 0.000001000.00000 148 D68 0.03661 -0.01509 0.000001000.00000 149 D69 0.04821 -0.01464 0.000001000.00000 150 D70 0.13420 -0.12953 0.000001000.00000 151 D71 0.14580 -0.12908 0.000001000.00000 152 D72 -0.00918 0.01263 0.000001000.00000 153 D73 0.00242 0.01308 0.000001000.00000 154 D74 0.09206 -0.02673 0.000001000.00000 155 D75 0.09928 -0.00382 0.000001000.00000 156 D76 0.09897 -0.00148 0.000001000.00000 157 D77 0.17171 -0.08173 0.000001000.00000 158 D78 0.17893 -0.05881 0.000001000.00000 159 D79 0.17863 -0.05647 0.000001000.00000 160 D80 0.01955 0.04860 0.000001000.00000 161 D81 0.02676 0.07152 0.000001000.00000 162 D82 0.02646 0.07385 0.000001000.00000 163 D83 -0.03465 0.03029 0.000001000.00000 164 D84 -0.04864 0.02495 0.000001000.00000 165 D85 -0.14047 0.11927 0.000001000.00000 166 D86 -0.15445 0.11393 0.000001000.00000 167 D87 0.01514 -0.01315 0.000001000.00000 168 D88 0.00115 -0.01849 0.000001000.00000 169 D89 0.00599 -0.05603 0.000001000.00000 170 D90 -0.05070 -0.06111 0.000001000.00000 171 D91 0.02000 -0.08483 0.000001000.00000 172 D92 -0.03668 -0.08990 0.000001000.00000 173 D93 0.01175 -0.06671 0.000001000.00000 174 D94 -0.04494 -0.07178 0.000001000.00000 175 D95 -0.01975 -0.00874 0.000001000.00000 176 D96 -0.00849 0.00063 0.000001000.00000 177 D97 -0.02876 -0.01288 0.000001000.00000 178 D98 -0.01750 -0.00352 0.000001000.00000 RFO step: Lambda0=1.326641966D-03 Lambda=-2.15783772D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02721211 RMS(Int)= 0.00105330 Iteration 2 RMS(Cart)= 0.00095669 RMS(Int)= 0.00046241 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00046241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81952 -0.00052 0.00000 0.00107 0.00130 2.82083 R2 2.66079 0.00156 0.00000 0.01032 0.00991 2.67070 R3 2.30285 0.00398 0.00000 0.00622 0.00622 2.30906 R4 2.63627 0.00329 0.00000 0.03543 0.03644 2.67271 R5 4.18810 0.00243 0.00000 -0.14879 -0.14922 4.03888 R6 4.91453 0.00201 0.00000 0.05960 0.05899 4.97352 R7 2.06591 -0.00101 0.00000 0.00051 0.00070 2.06661 R8 2.82328 -0.00063 0.00000 0.00139 0.00149 2.82477 R9 4.15330 0.00260 0.00000 -0.12585 -0.12563 4.02768 R10 2.06414 0.00022 0.00000 0.00386 0.00386 2.06800 R11 2.66114 0.00174 0.00000 0.01029 0.00978 2.67092 R12 2.30234 0.00522 0.00000 0.00747 0.00747 2.30981 R13 2.81694 0.00026 0.00000 0.01013 0.00988 2.82682 R14 2.87641 0.00024 0.00000 0.00635 0.00600 2.88241 R15 2.12720 0.00065 0.00000 0.00268 0.00268 2.12988 R16 2.11955 -0.00002 0.00000 0.00071 0.00071 2.12026 R17 2.61768 -0.00038 0.00000 0.02292 0.02278 2.64046 R18 2.08378 -0.00014 0.00000 0.00136 0.00136 2.08514 R19 2.81730 0.00040 0.00000 0.01040 0.01038 2.82768 R20 2.61644 -0.00099 0.00000 0.02495 0.02501 2.64145 R21 2.08341 0.00025 0.00000 0.00234 0.00234 2.08574 R22 2.12664 0.00008 0.00000 0.00023 0.00023 2.12686 R23 2.11644 0.00084 0.00000 0.00549 0.00510 2.12155 R24 4.09251 -0.00023 0.00000 0.01010 0.01139 4.10390 R25 2.65381 0.00295 0.00000 -0.00442 -0.00450 2.64931 R26 2.07804 0.00068 0.00000 0.00334 0.00334 2.08138 R27 2.07812 0.00062 0.00000 0.00341 0.00341 2.08152 A1 1.90117 -0.00105 0.00000 -0.00503 -0.00440 1.89677 A2 2.35244 0.00036 0.00000 0.00163 0.00117 2.35361 A3 2.02905 0.00072 0.00000 0.00417 0.00372 2.03277 A4 1.87375 -0.00015 0.00000 -0.00098 -0.00260 1.87115 A5 1.70849 0.00072 0.00000 0.04207 0.04156 1.75004 A6 2.54258 0.00069 0.00000 0.04287 0.04150 2.58408 A7 2.08879 0.00046 0.00000 -0.00363 -0.00304 2.08576 A8 1.84232 0.00076 0.00000 0.02589 0.02573 1.86805 A9 1.69893 0.00010 0.00000 0.00656 0.00560 1.70453 A10 2.22471 -0.00022 0.00000 -0.01907 -0.01936 2.20536 A11 1.58043 -0.00142 0.00000 -0.01173 -0.01152 1.56890 A12 1.86389 0.00118 0.00000 0.00241 0.00318 1.86706 A13 1.90658 -0.00110 0.00000 -0.01333 -0.01330 1.89328 A14 2.20402 0.00004 0.00000 -0.00921 -0.00960 2.19442 A15 1.70253 0.00023 0.00000 0.03690 0.03632 1.73885 A16 2.09480 -0.00035 0.00000 -0.00492 -0.00536 2.08944 A17 1.57333 -0.00080 0.00000 0.00214 0.00203 1.57536 A18 1.90609 -0.00188 0.00000 -0.00796 -0.00851 1.89758 A19 2.35475 -0.00029 0.00000 -0.00031 -0.00167 2.35308 A20 2.02051 0.00227 0.00000 0.01318 0.01181 2.03232 A21 1.87771 0.00192 0.00000 0.01389 0.01399 1.89170 A22 1.98081 0.00051 0.00000 -0.00167 -0.00201 1.97880 A23 1.86460 0.00008 0.00000 0.00461 0.00465 1.86925 A24 1.92454 0.00000 0.00000 0.00140 0.00157 1.92611 A25 1.90098 -0.00021 0.00000 0.00013 0.00035 1.90133 A26 1.92531 -0.00038 0.00000 -0.00196 -0.00197 1.92334 A27 1.86273 -0.00002 0.00000 -0.00239 -0.00245 1.86028 A28 1.64180 0.00035 0.00000 0.03942 0.03957 1.68137 A29 1.69252 -0.00061 0.00000 -0.00137 -0.00118 1.69134 A30 1.75092 -0.00143 0.00000 -0.02747 -0.02760 1.72332 A31 2.09249 -0.00041 0.00000 -0.01508 -0.01536 2.07713 A32 2.01873 0.00059 0.00000 0.00975 0.00998 2.02871 A33 2.09250 0.00052 0.00000 0.00097 0.00093 2.09343 A34 1.61162 -0.00016 0.00000 0.03066 0.03056 1.64218 A35 1.71297 -0.00108 0.00000 -0.01540 -0.01510 1.69787 A36 1.74312 -0.00077 0.00000 -0.01717 -0.01749 1.72563 A37 2.10892 -0.00025 0.00000 -0.00996 -0.01021 2.09871 A38 2.01454 0.00043 0.00000 0.00789 0.00846 2.02300 A39 2.08718 0.00063 0.00000 0.00309 0.00281 2.08999 A40 1.98128 0.00064 0.00000 -0.00252 -0.00259 1.97869 A41 1.90428 -0.00006 0.00000 0.00314 0.00333 1.90761 A42 1.93638 -0.00098 0.00000 -0.01455 -0.01539 1.92099 A43 1.87652 -0.00005 0.00000 0.00302 0.00281 1.87934 A44 1.89224 0.00047 0.00000 0.01732 0.01812 1.91037 A45 1.86895 -0.00003 0.00000 -0.00618 -0.00610 1.86284 A46 1.46526 -0.00010 0.00000 -0.05183 -0.05145 1.41381 A47 1.85701 -0.00082 0.00000 -0.05986 -0.05939 1.79762 A48 2.06377 0.00026 0.00000 -0.00509 -0.00555 2.05822 A49 2.11089 0.00006 0.00000 -0.00193 -0.00178 2.10911 A50 2.09906 -0.00037 0.00000 0.00435 0.00448 2.10354 A51 2.06298 0.00026 0.00000 -0.00059 -0.00079 2.06218 A52 2.11088 0.00002 0.00000 -0.00367 -0.00358 2.10730 A53 2.09812 -0.00028 0.00000 0.00331 0.00339 2.10152 D1 -0.06083 0.00076 0.00000 0.03623 0.03589 -0.02494 D2 -1.96474 -0.00029 0.00000 -0.00737 -0.00755 -1.97230 D3 -2.40047 -0.00043 0.00000 -0.05768 -0.05947 -2.45993 D4 2.65736 0.00086 0.00000 -0.01759 -0.01776 2.63960 D5 3.04303 0.00149 0.00000 0.06368 0.06384 3.10687 D6 1.13912 0.00044 0.00000 0.02008 0.02040 1.15951 D7 0.70339 0.00030 0.00000 -0.03024 -0.03151 0.67188 D8 -0.52196 0.00159 0.00000 0.00986 0.01019 -0.51177 D9 0.06119 0.00002 0.00000 -0.02977 -0.02993 0.03126 D10 -3.05054 -0.00055 0.00000 -0.05147 -0.05205 -3.10259 D11 0.03490 -0.00103 0.00000 -0.02619 -0.02601 0.00889 D12 -1.78924 -0.00137 0.00000 -0.06369 -0.06312 -1.85235 D13 2.66063 0.00064 0.00000 -0.05007 -0.04947 2.61116 D14 1.84425 0.00000 0.00000 0.03018 0.02975 1.87399 D15 0.02011 -0.00034 0.00000 -0.00732 -0.00736 0.01275 D16 -1.81321 0.00167 0.00000 0.00630 0.00629 -1.80692 D17 2.75560 -0.00007 0.00000 0.04221 0.04094 2.79654 D18 -0.90186 0.00160 0.00000 0.01833 0.01749 -0.88438 D19 -2.64021 -0.00137 0.00000 0.02763 0.02674 -2.61347 D20 1.81883 -0.00171 0.00000 -0.00988 -0.01036 1.80847 D21 -0.01449 0.00030 0.00000 0.00375 0.00328 -0.01120 D22 3.03834 -0.00012 0.00000 0.01558 0.01480 3.05314 D23 0.91597 0.00031 0.00000 0.02190 0.02155 0.93753 D24 -1.21482 0.00019 0.00000 0.02797 0.02741 -1.18741 D25 1.10867 -0.00040 0.00000 -0.00460 -0.00530 1.10337 D26 -1.01370 0.00003 0.00000 0.00172 0.00146 -1.01224 D27 3.13869 -0.00010 0.00000 0.00779 0.00732 -3.13718 D28 -1.14903 0.00018 0.00000 0.01380 0.01358 -1.13545 D29 3.01179 0.00061 0.00000 0.02013 0.02034 3.03213 D30 0.88099 0.00048 0.00000 0.02619 0.02620 0.90719 D31 1.12594 -0.00013 0.00000 0.05629 0.05783 1.18377 D32 -1.25188 -0.00118 0.00000 -0.02962 -0.02982 -1.28170 D33 0.00163 0.00108 0.00000 0.00866 0.00833 0.00997 D34 -3.06957 -0.00100 0.00000 -0.08563 -0.08552 3.12810 D35 1.97000 0.00031 0.00000 0.00905 0.00909 1.97909 D36 -1.10120 -0.00178 0.00000 -0.08523 -0.08476 -1.18596 D37 -2.66278 -0.00056 0.00000 0.03246 0.03183 -2.63095 D38 0.54921 -0.00264 0.00000 -0.06183 -0.06203 0.48718 D39 -1.12610 0.00083 0.00000 0.02068 0.02065 -1.10545 D40 0.98224 0.00039 0.00000 0.01239 0.01245 0.99469 D41 3.11471 0.00038 0.00000 0.00589 0.00624 3.12095 D42 -3.05973 -0.00026 0.00000 0.00607 0.00565 -3.05408 D43 -0.95139 -0.00070 0.00000 -0.00223 -0.00255 -0.95394 D44 1.18109 -0.00070 0.00000 -0.00873 -0.00877 1.17232 D45 1.12320 0.00020 0.00000 0.00774 0.00738 1.13059 D46 -3.05164 -0.00025 0.00000 -0.00055 -0.00082 -3.05246 D47 -0.91916 -0.00025 0.00000 -0.00705 -0.00703 -0.92620 D48 -0.03968 -0.00066 0.00000 0.01370 0.01394 -0.02574 D49 3.04658 0.00090 0.00000 0.08740 0.08785 3.13444 D50 1.13868 0.00041 0.00000 -0.02161 -0.02200 1.11668 D51 -0.61441 0.00099 0.00000 -0.04088 -0.04098 -0.65539 D52 2.94509 -0.00091 0.00000 -0.03053 -0.03053 2.91457 D53 -3.04912 0.00051 0.00000 -0.01932 -0.01964 -3.06876 D54 1.48097 0.00109 0.00000 -0.03860 -0.03861 1.44236 D55 -1.24271 -0.00081 0.00000 -0.02824 -0.02816 -1.27087 D56 -1.03133 0.00053 0.00000 -0.01887 -0.01914 -1.05046 D57 -2.78442 0.00111 0.00000 -0.03815 -0.03811 -2.82253 D58 0.77508 -0.00079 0.00000 -0.02779 -0.02766 0.74742 D59 0.09910 -0.00001 0.00000 0.00283 0.00296 0.10206 D60 2.19136 0.00030 0.00000 0.00723 0.00719 2.19855 D61 -2.03684 -0.00035 0.00000 -0.00703 -0.00725 -2.04409 D62 -1.97551 -0.00029 0.00000 -0.00202 -0.00186 -1.97737 D63 0.11676 0.00002 0.00000 0.00238 0.00236 0.11912 D64 2.17174 -0.00063 0.00000 -0.01188 -0.01208 2.15966 D65 2.26869 0.00008 0.00000 0.00191 0.00201 2.27070 D66 -1.92223 0.00039 0.00000 0.00631 0.00624 -1.91599 D67 0.13275 -0.00027 0.00000 -0.00795 -0.00820 0.12455 D68 -1.16014 -0.00067 0.00000 0.00960 0.00962 -1.15053 D69 1.83444 -0.00113 0.00000 -0.01057 -0.01051 1.82394 D70 0.56400 -0.00072 0.00000 0.05182 0.05179 0.61579 D71 -2.72459 -0.00117 0.00000 0.03165 0.03166 -2.69293 D72 -3.01318 0.00126 0.00000 0.04288 0.04289 -2.97029 D73 -0.01859 0.00081 0.00000 0.02271 0.02277 0.00418 D74 -1.28450 0.00037 0.00000 0.02561 0.02558 -1.25892 D75 2.89072 0.00008 0.00000 0.02114 0.02106 2.91177 D76 0.87569 -0.00011 0.00000 0.01801 0.01739 0.89308 D77 0.47699 -0.00104 0.00000 0.02483 0.02480 0.50179 D78 -1.63098 -0.00134 0.00000 0.02036 0.02028 -1.61070 D79 2.63718 -0.00152 0.00000 0.01723 0.01662 2.65379 D80 -3.06630 0.00124 0.00000 0.02847 0.02846 -3.03784 D81 1.10892 0.00095 0.00000 0.02400 0.02394 1.13286 D82 -0.90612 0.00077 0.00000 0.02087 0.02028 -0.88584 D83 1.12822 0.00065 0.00000 0.00802 0.00801 1.13623 D84 -1.85342 0.00065 0.00000 0.01442 0.01449 -1.83893 D85 -0.57643 0.00157 0.00000 -0.01653 -0.01653 -0.59297 D86 2.72511 0.00157 0.00000 -0.01014 -0.01005 2.71506 D87 2.98330 -0.00076 0.00000 -0.02123 -0.02144 2.96186 D88 0.00166 -0.00075 0.00000 -0.01483 -0.01496 -0.01330 D89 1.46925 0.00039 0.00000 0.02392 0.02347 1.49272 D90 1.63797 0.00067 0.00000 0.02160 0.02146 1.65943 D91 -0.71760 -0.00009 0.00000 0.02479 0.02459 -0.69301 D92 -0.54888 0.00019 0.00000 0.02246 0.02258 -0.52630 D93 -2.73756 -0.00025 0.00000 0.01577 0.01536 -2.72220 D94 -2.56884 0.00003 0.00000 0.01345 0.01335 -2.55549 D95 0.04219 -0.00057 0.00000 -0.02293 -0.02283 0.01937 D96 3.02505 -0.00054 0.00000 -0.02994 -0.02995 2.99510 D97 -2.95343 -0.00015 0.00000 -0.00236 -0.00223 -2.95566 D98 0.02942 -0.00012 0.00000 -0.00937 -0.00935 0.02008 Item Value Threshold Converged? Maximum Force 0.005223 0.000450 NO RMS Force 0.001031 0.000300 NO Maximum Displacement 0.111433 0.001800 NO RMS Displacement 0.026985 0.001200 NO Predicted change in Energy=-4.709844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.899338 0.126209 -0.459601 2 6 0 0.681068 0.985015 -0.540079 3 6 0 0.140600 1.067858 0.764290 4 6 0 1.033189 0.268593 1.658103 5 8 0 2.090246 -0.263571 0.885378 6 8 0 1.049756 0.012012 2.853054 7 8 0 2.713368 -0.292762 -1.268841 8 6 0 -2.400140 0.647505 -0.158728 9 6 0 -1.616006 -0.136486 0.845352 10 6 0 -0.608810 -0.288559 -1.672421 11 6 0 -1.788914 0.624051 -1.556015 12 1 0 -3.430610 0.193052 -0.202562 13 1 0 -2.531501 1.706153 0.188948 14 1 0 -2.563557 0.277010 -2.295078 15 1 0 -1.490844 1.661837 -1.863507 16 6 0 -1.016262 -1.335172 0.450596 17 6 0 -0.507602 -1.416656 -0.853284 18 1 0 -0.071482 -0.261558 -2.636146 19 1 0 -1.880782 0.024302 1.904384 20 1 0 0.093132 -2.286038 -1.164062 21 1 0 -0.805508 -2.129470 1.183939 22 1 0 -0.416497 1.916735 1.172490 23 1 0 0.610207 1.747485 -1.320836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492717 0.000000 3 C 2.340464 1.414336 0.000000 4 C 2.292413 2.338643 1.494805 0.000000 5 O 1.413274 2.361499 2.363998 1.413390 0.000000 6 O 3.421771 3.549087 2.510839 1.222300 2.242836 7 O 1.221904 2.508795 3.550217 3.421274 2.242720 8 C 4.341403 3.123008 2.735693 3.902844 4.699339 9 C 3.758930 2.907530 2.131356 2.800515 3.708646 10 C 2.816696 2.137282 2.887740 3.754859 3.718584 11 C 3.879841 2.695038 3.050213 4.291988 4.668635 12 H 5.336560 4.200835 3.801792 4.836660 5.645526 13 H 4.748596 3.372257 2.806877 4.114852 5.072019 14 H 4.827955 3.756179 4.159042 5.344557 5.662633 15 H 3.977742 2.631872 3.149561 4.551220 4.907929 16 C 3.385973 3.040663 2.685383 2.868864 3.314778 17 C 2.885963 2.697973 3.034719 3.394284 3.331871 18 H 2.961730 2.552210 3.657224 4.465639 4.132095 19 H 4.459609 3.668983 2.544564 2.934545 4.109781 20 H 3.094767 3.381540 3.869032 3.921028 3.504146 21 H 3.886581 3.857741 3.360674 3.058815 3.457761 22 H 3.351536 2.237330 1.094339 2.248062 3.334656 23 H 2.243238 1.093601 2.242805 3.352627 3.332003 6 7 8 9 10 6 O 0.000000 7 O 4.455391 0.000000 8 C 4.623469 5.316428 0.000000 9 C 3.340540 4.820551 1.495889 0.000000 10 C 4.829194 3.346605 2.525142 2.716018 0.000000 11 C 5.279444 4.603646 1.525306 2.524852 1.496346 12 H 5.426163 6.254712 1.127084 2.121204 3.217916 13 H 4.774199 5.799091 1.121993 2.159702 3.337710 14 H 6.295198 5.405898 2.174388 3.306226 2.128051 15 H 5.605579 4.674342 2.182192 3.253851 2.149079 16 C 3.443130 4.237124 2.493472 1.397274 2.401795 17 C 4.266544 3.436637 2.885285 2.398491 1.397796 18 H 5.609219 3.102561 3.519467 3.810778 1.103729 19 H 3.080289 5.592503 2.216877 1.103407 3.809111 20 H 4.725821 3.293898 3.979042 3.402862 2.177401 21 H 3.288450 4.666060 3.472347 2.177966 3.403886 22 H 2.932945 4.542910 2.705166 2.400324 3.604695 23 H 4.541632 2.930631 3.409199 3.632869 2.398977 11 12 13 14 15 11 C 0.000000 12 H 2.170889 0.000000 13 H 2.183409 1.803095 0.000000 14 H 1.125488 2.266595 2.865984 0.000000 15 H 1.122674 2.945974 2.301631 1.804082 0.000000 16 C 2.908957 2.931068 3.407941 3.540053 3.816067 17 C 2.509996 3.399790 3.864499 3.028898 3.385917 18 H 2.213721 4.172858 4.231399 2.572318 2.512172 19 H 3.513189 2.621004 2.488931 4.262103 4.126812 20 H 3.487742 4.414422 4.965574 3.860882 4.310907 21 H 4.007033 3.769304 4.322159 4.580987 4.912293 22 H 3.316519 3.734531 2.341995 4.395747 3.230553 23 H 2.659547 4.471576 3.485898 3.631008 2.171691 16 17 18 19 20 16 C 0.000000 17 C 1.401955 0.000000 18 H 3.401946 2.168652 0.000000 19 H 2.170037 3.400987 4.896089 0.000000 20 H 2.177619 1.101494 2.508515 4.318491 0.000000 21 H 1.101417 2.178791 4.315199 2.512765 2.518964 22 H 3.384634 3.901738 4.401103 2.502219 4.835545 23 H 3.909750 3.388199 2.496196 4.424525 4.069551 21 22 23 21 H 0.000000 22 H 4.064879 0.000000 23 H 4.827932 2.701748 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 1.471227 -1.140281 -0.245173 2 6 0 0.272467 -0.712697 -1.025140 3 6 0 0.253376 0.701505 -1.021337 4 6 0 1.450368 1.152035 -0.247598 5 8 0 2.166955 0.012686 0.183747 6 8 0 1.922496 2.238382 0.054004 7 8 0 1.943735 -2.216831 0.087736 8 6 0 -2.426101 0.758901 -0.472589 9 6 0 -1.289283 1.352676 0.297321 10 6 0 -1.286210 -1.363310 0.284519 11 6 0 -2.378755 -0.764003 -0.543869 12 1 0 -3.376694 1.071439 0.046073 13 1 0 -2.467126 1.194017 -1.505961 14 1 0 -3.356036 -1.184131 -0.176258 15 1 0 -2.264725 -1.096328 -1.610149 16 6 0 -0.825180 0.692352 1.437915 17 6 0 -0.835454 -0.709562 1.434852 18 1 0 -1.148240 -2.453827 0.184750 19 1 0 -1.147766 2.442250 0.195797 20 1 0 -0.354318 -1.272413 2.250324 21 1 0 -0.320192 1.246313 2.244905 22 1 0 -0.150091 1.337325 -1.815393 23 1 0 -0.119039 -1.364241 -1.811382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2534965 0.8636617 0.6522510 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 468.6516720434 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000939 -0.002945 0.004167 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512543666273E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001937147 0.000321259 0.004729169 2 6 0.000044922 -0.006873043 -0.005498672 3 6 -0.003284826 -0.004811456 0.005317809 4 6 0.003201704 0.002391997 -0.003718004 5 8 -0.003168579 0.000026622 -0.000872033 6 8 0.000207717 0.000443439 -0.005464759 7 8 -0.002075275 0.001950404 0.003668497 8 6 0.001468981 -0.002192685 0.000016363 9 6 0.002479181 0.007228148 -0.002236702 10 6 0.001104151 0.006534088 0.003117996 11 6 0.001640138 -0.003072380 0.001400003 12 1 0.000406755 0.000599762 0.000072029 13 1 0.000955634 -0.000419290 -0.000176761 14 1 -0.000076605 0.000222547 0.000506954 15 1 -0.001140958 0.000009392 -0.000159030 16 6 0.005479077 -0.003414597 -0.011715069 17 6 -0.004484051 -0.000907296 0.011280901 18 1 -0.000277552 -0.000090152 0.000798603 19 1 0.000380802 -0.000026730 -0.000699396 20 1 -0.000600554 0.000818276 0.000259624 21 1 -0.000437621 0.000485402 -0.000896711 22 1 0.000139442 -0.000145904 -0.000858689 23 1 -0.000025335 0.000922198 0.001127879 ------------------------------------------------------------------- Cartesian Forces: Max 0.011715069 RMS 0.003259904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012315545 RMS 0.001560695 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04608 0.00267 0.00996 0.01052 0.01425 Eigenvalues --- 0.01815 0.01941 0.02042 0.02281 0.02586 Eigenvalues --- 0.03012 0.03143 0.03291 0.03481 0.03584 Eigenvalues --- 0.03894 0.04249 0.04561 0.04915 0.05265 Eigenvalues --- 0.05359 0.05937 0.06323 0.06666 0.07217 Eigenvalues --- 0.07347 0.07418 0.08534 0.08706 0.09680 Eigenvalues --- 0.10168 0.10535 0.12497 0.13844 0.15662 Eigenvalues --- 0.15870 0.17700 0.21111 0.24777 0.24985 Eigenvalues --- 0.25204 0.27474 0.28788 0.29181 0.30350 Eigenvalues --- 0.31173 0.31296 0.31432 0.31437 0.32336 Eigenvalues --- 0.32676 0.32701 0.33077 0.33787 0.34046 Eigenvalues --- 0.34065 0.36648 0.37647 0.39285 0.41366 Eigenvalues --- 0.44940 0.96225 0.964711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D13 D51 D70 1 0.53778 0.53070 0.13542 0.13283 -0.13262 D19 D71 R25 D54 A46 1 -0.12709 -0.12449 0.11715 0.11418 0.11330 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00630 0.01379 -0.00876 -0.04608 2 R2 -0.00399 0.01408 0.00169 0.00267 3 R3 0.00024 0.00147 0.00077 0.00996 4 R4 0.05794 -0.10743 0.00017 0.01052 5 R5 -0.32726 0.53778 0.00007 0.01425 6 R6 0.16554 0.02994 0.00032 0.01815 7 R7 0.00166 -0.00911 0.00049 0.01941 8 R8 0.00467 0.01873 0.00027 0.02042 9 R9 -0.36804 0.53070 0.00032 0.02281 10 R10 0.01054 -0.00536 -0.00056 0.02586 11 R11 -0.00487 0.01836 -0.00002 0.03012 12 R12 0.00017 0.00348 -0.00026 0.03143 13 R13 0.01704 0.00060 0.00037 0.03291 14 R14 0.00515 0.00931 0.00045 0.03481 15 R15 -0.00261 0.00319 -0.00022 0.03584 16 R16 -0.00123 0.00127 0.00100 0.03894 17 R17 0.04790 -0.09919 -0.00039 0.04249 18 R18 0.00597 -0.00074 -0.00027 0.04561 19 R19 0.01845 -0.00064 -0.00171 0.04915 20 R20 0.04826 -0.09623 -0.00045 0.05265 21 R21 0.00591 -0.00002 -0.00043 0.05359 22 R22 -0.00186 0.00273 -0.00105 0.05937 23 R23 0.00364 0.00274 -0.00053 0.06323 24 R24 0.17750 0.00657 0.00009 0.06666 25 R25 -0.03111 0.11715 0.00141 0.07217 26 R26 -0.00249 0.00269 0.00081 0.07347 27 R27 -0.00249 0.00220 0.00038 0.07418 28 A1 0.00915 -0.02431 0.00002 0.08534 29 A2 -0.00575 0.00826 -0.00032 0.08706 30 A3 -0.00335 0.01594 0.00057 0.09680 31 A4 -0.01352 0.02716 0.00039 0.10168 32 A5 0.09602 -0.06002 0.00067 0.10535 33 A6 0.06874 -0.09535 0.00024 0.12497 34 A7 -0.01652 -0.00035 -0.00023 0.13844 35 A8 0.02027 -0.03695 0.00016 0.15662 36 A9 0.01604 0.00763 0.00078 0.15870 37 A10 -0.05461 0.04421 -0.00051 0.17700 38 A11 0.05117 -0.04345 0.00403 0.21111 39 A12 -0.00846 0.01797 -0.00052 0.24777 40 A13 0.00316 0.00754 -0.00014 0.24985 41 A14 -0.05034 0.03522 -0.00116 0.25204 42 A15 0.09942 -0.05940 -0.00090 0.27474 43 A16 -0.02605 0.01201 -0.00083 0.28788 44 A17 0.05739 -0.06885 0.00014 0.29181 45 A18 0.00703 -0.02174 -0.00023 0.30350 46 A19 -0.00465 0.00932 -0.00181 0.31173 47 A20 -0.00243 0.01285 -0.00070 0.31296 48 A21 0.00578 -0.00145 -0.00038 0.31432 49 A22 -0.00862 0.01964 -0.00053 0.31437 50 A23 0.00380 -0.01448 0.00010 0.32336 51 A24 -0.00263 0.00330 -0.00011 0.32676 52 A25 0.00068 -0.01664 -0.00054 0.32701 53 A26 0.00347 0.00737 0.00046 0.33077 54 A27 0.00413 -0.00152 -0.00665 0.33787 55 A28 0.06118 -0.09943 -0.00001 0.34046 56 A29 0.05560 -0.01753 -0.00151 0.34065 57 A30 0.02123 0.00786 -0.00066 0.36648 58 A31 -0.04038 0.03503 -0.00061 0.37647 59 A32 -0.00244 0.00030 0.00040 0.39285 60 A33 -0.01690 0.01129 0.00102 0.41366 61 A34 0.07814 -0.08384 -0.01472 0.44940 62 A35 0.03571 0.00067 -0.00024 0.96225 63 A36 0.03406 -0.01747 -0.00721 0.96471 64 A37 -0.04036 0.02613 0.000001000.00000 65 A38 -0.00230 -0.00327 0.000001000.00000 66 A39 -0.01635 0.01671 0.000001000.00000 67 A40 -0.02085 0.01816 0.000001000.00000 68 A41 0.00048 -0.01292 0.000001000.00000 69 A42 0.01319 0.01504 0.000001000.00000 70 A43 0.00812 -0.02268 0.000001000.00000 71 A44 0.00266 -0.00987 0.000001000.00000 72 A45 -0.00278 0.01111 0.000001000.00000 73 A46 -0.11643 0.11330 0.000001000.00000 74 A47 -0.10921 0.10412 0.000001000.00000 75 A48 -0.01687 0.02111 0.000001000.00000 76 A49 -0.00544 0.00756 0.000001000.00000 77 A50 0.02474 -0.02707 0.000001000.00000 78 A51 -0.01654 0.01295 0.000001000.00000 79 A52 -0.00499 0.01328 0.000001000.00000 80 A53 0.02410 -0.02468 0.000001000.00000 81 D1 0.00023 -0.05144 0.000001000.00000 82 D2 -0.05651 0.00465 0.000001000.00000 83 D3 -0.17185 0.07321 0.000001000.00000 84 D4 -0.16898 0.09095 0.000001000.00000 85 D5 0.00767 -0.06568 0.000001000.00000 86 D6 -0.04907 -0.00959 0.000001000.00000 87 D7 -0.16441 0.05897 0.000001000.00000 88 D8 -0.16154 0.07671 0.000001000.00000 89 D9 0.00114 0.07131 0.000001000.00000 90 D10 -0.00473 0.08258 0.000001000.00000 91 D11 -0.00119 0.01165 0.000001000.00000 92 D12 -0.11156 0.06797 0.000001000.00000 93 D13 -0.16452 0.13542 0.000001000.00000 94 D14 0.10975 -0.06006 0.000001000.00000 95 D15 -0.00063 -0.00374 0.000001000.00000 96 D16 -0.05359 0.06371 0.000001000.00000 97 D17 0.11324 -0.09919 0.000001000.00000 98 D18 -0.05010 0.02458 0.000001000.00000 99 D19 0.16829 -0.12709 0.000001000.00000 100 D20 0.05792 -0.07077 0.000001000.00000 101 D21 0.00495 -0.00332 0.000001000.00000 102 D22 0.01719 0.01516 0.000001000.00000 103 D23 0.03758 0.00453 0.000001000.00000 104 D24 0.03683 -0.00873 0.000001000.00000 105 D25 -0.01304 0.02131 0.000001000.00000 106 D26 0.00735 0.01068 0.000001000.00000 107 D27 0.00660 -0.00258 0.000001000.00000 108 D28 0.02081 -0.00039 0.000001000.00000 109 D29 0.04120 -0.01102 0.000001000.00000 110 D30 0.04045 -0.02429 0.000001000.00000 111 D31 0.18082 -0.06556 0.000001000.00000 112 D32 0.02419 0.04567 0.000001000.00000 113 D33 0.00168 0.03199 0.000001000.00000 114 D34 -0.00167 0.05694 0.000001000.00000 115 D35 0.04250 0.02192 0.000001000.00000 116 D36 0.03916 0.04687 0.000001000.00000 117 D37 0.16268 -0.09127 0.000001000.00000 118 D38 0.15934 -0.06632 0.000001000.00000 119 D39 0.01221 -0.02124 0.000001000.00000 120 D40 -0.00560 -0.00917 0.000001000.00000 121 D41 -0.00388 -0.00005 0.000001000.00000 122 D42 -0.02191 -0.01803 0.000001000.00000 123 D43 -0.03972 -0.00597 0.000001000.00000 124 D44 -0.03800 0.00315 0.000001000.00000 125 D45 -0.01713 -0.01039 0.000001000.00000 126 D46 -0.03494 0.00167 0.000001000.00000 127 D47 -0.03322 0.01079 0.000001000.00000 128 D48 -0.00168 -0.06447 0.000001000.00000 129 D49 0.00103 -0.08429 0.000001000.00000 130 D50 0.00053 0.06181 0.000001000.00000 131 D51 -0.09114 0.13283 0.000001000.00000 132 D52 0.05666 0.01798 0.000001000.00000 133 D53 -0.00127 0.04316 0.000001000.00000 134 D54 -0.09295 0.11418 0.000001000.00000 135 D55 0.05485 -0.00068 0.000001000.00000 136 D56 0.00439 0.03497 0.000001000.00000 137 D57 -0.08729 0.10599 0.000001000.00000 138 D58 0.06051 -0.00887 0.000001000.00000 139 D59 -0.05318 -0.01711 0.000001000.00000 140 D60 -0.05618 -0.04312 0.000001000.00000 141 D61 -0.05164 -0.02856 0.000001000.00000 142 D62 -0.05297 0.00010 0.000001000.00000 143 D63 -0.05597 -0.02591 0.000001000.00000 144 D64 -0.05143 -0.01134 0.000001000.00000 145 D65 -0.06033 0.00746 0.000001000.00000 146 D66 -0.06333 -0.01855 0.000001000.00000 147 D67 -0.05879 -0.00399 0.000001000.00000 148 D68 0.03755 -0.01443 0.000001000.00000 149 D69 0.05624 -0.00630 0.000001000.00000 150 D70 0.13229 -0.13262 0.000001000.00000 151 D71 0.15099 -0.12449 0.000001000.00000 152 D72 -0.01779 -0.01586 0.000001000.00000 153 D73 0.00090 -0.00772 0.000001000.00000 154 D74 0.08841 -0.05404 0.000001000.00000 155 D75 0.09533 -0.03345 0.000001000.00000 156 D76 0.09280 -0.02907 0.000001000.00000 157 D77 0.17029 -0.09935 0.000001000.00000 158 D78 0.17720 -0.07876 0.000001000.00000 159 D79 0.17467 -0.07438 0.000001000.00000 160 D80 0.01050 0.00909 0.000001000.00000 161 D81 0.01742 0.02968 0.000001000.00000 162 D82 0.01489 0.03406 0.000001000.00000 163 D83 -0.03626 0.01867 0.000001000.00000 164 D84 -0.05598 0.01061 0.000001000.00000 165 D85 -0.14121 0.11126 0.000001000.00000 166 D86 -0.16093 0.10321 0.000001000.00000 167 D87 0.02180 0.00307 0.000001000.00000 168 D88 0.00208 -0.00499 0.000001000.00000 169 D89 0.00674 -0.04967 0.000001000.00000 170 D90 -0.04776 -0.04375 0.000001000.00000 171 D91 0.02223 -0.07623 0.000001000.00000 172 D92 -0.03227 -0.07030 0.000001000.00000 173 D93 0.01283 -0.05054 0.000001000.00000 174 D94 -0.04167 -0.04462 0.000001000.00000 175 D95 -0.01712 0.00980 0.000001000.00000 176 D96 -0.00033 0.02157 0.000001000.00000 177 D97 -0.03275 -0.00175 0.000001000.00000 178 D98 -0.01596 0.01002 0.000001000.00000 RFO step: Lambda0=1.609005846D-03 Lambda=-1.70687311D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02828549 RMS(Int)= 0.00070171 Iteration 2 RMS(Cart)= 0.00078842 RMS(Int)= 0.00025977 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00025977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82083 -0.00386 0.00000 -0.00775 -0.00796 2.81287 R2 2.67070 -0.00510 0.00000 -0.01063 -0.01062 2.66008 R3 2.30906 -0.00448 0.00000 -0.00479 -0.00479 2.30428 R4 2.67271 -0.00191 0.00000 -0.02393 -0.02423 2.64847 R5 4.03888 -0.00397 0.00000 0.08986 0.08998 4.12886 R6 4.97352 -0.00076 0.00000 0.11822 0.11804 5.09156 R7 2.06661 -0.00003 0.00000 -0.00067 -0.00054 2.06606 R8 2.82477 -0.00455 0.00000 -0.01040 -0.01027 2.81450 R9 4.02768 -0.00526 0.00000 0.07819 0.07808 4.10576 R10 2.06800 -0.00050 0.00000 -0.00233 -0.00233 2.06567 R11 2.67092 -0.00539 0.00000 -0.01264 -0.01243 2.65849 R12 2.30981 -0.00543 0.00000 -0.00578 -0.00578 2.30403 R13 2.82682 -0.00346 0.00000 -0.01155 -0.01154 2.81528 R14 2.88241 -0.00307 0.00000 -0.00630 -0.00607 2.87634 R15 2.12988 -0.00062 0.00000 -0.00119 -0.00119 2.12869 R16 2.12026 -0.00056 0.00000 -0.00105 -0.00105 2.11921 R17 2.64046 0.00233 0.00000 -0.01504 -0.01503 2.62543 R18 2.08514 -0.00077 0.00000 -0.00241 -0.00241 2.08272 R19 2.82768 -0.00278 0.00000 -0.01263 -0.01283 2.81486 R20 2.64145 0.00080 0.00000 -0.01925 -0.01930 2.62215 R21 2.08574 -0.00083 0.00000 -0.00322 -0.00322 2.08252 R22 2.12686 -0.00035 0.00000 0.00024 0.00024 2.12710 R23 2.12155 -0.00038 0.00000 -0.00051 -0.00049 2.12105 R24 4.10390 -0.00045 0.00000 0.05207 0.05234 4.15624 R25 2.64931 -0.01232 0.00000 -0.00477 -0.00482 2.64449 R26 2.08138 -0.00103 0.00000 -0.00239 -0.00239 2.07899 R27 2.08152 -0.00105 0.00000 -0.00265 -0.00265 2.07887 A1 1.89677 0.00183 0.00000 0.00625 0.00577 1.90254 A2 2.35361 -0.00004 0.00000 0.00012 0.00035 2.35397 A3 2.03277 -0.00179 0.00000 -0.00641 -0.00618 2.02659 A4 1.87115 -0.00110 0.00000 -0.00132 -0.00132 1.86983 A5 1.75004 0.00120 0.00000 0.01071 0.01079 1.76083 A6 2.58408 0.00120 0.00000 -0.01938 -0.01886 2.56522 A7 2.08576 0.00068 0.00000 0.01232 0.01236 2.09812 A8 1.86805 -0.00035 0.00000 0.00251 0.00262 1.87067 A9 1.70453 0.00002 0.00000 0.01979 0.01939 1.72392 A10 2.20536 -0.00008 0.00000 0.00166 0.00124 2.20659 A11 1.56890 0.00031 0.00000 -0.03303 -0.03311 1.53579 A12 1.86706 -0.00141 0.00000 -0.00071 -0.00061 1.86646 A13 1.89328 -0.00056 0.00000 -0.01023 -0.01038 1.88291 A14 2.19442 0.00040 0.00000 0.01065 0.00977 2.20419 A15 1.73885 0.00126 0.00000 0.02158 0.02173 1.76058 A16 2.08944 0.00073 0.00000 0.00884 0.00888 2.09833 A17 1.57536 0.00004 0.00000 -0.04036 -0.04016 1.53520 A18 1.89758 0.00241 0.00000 0.00744 0.00667 1.90425 A19 2.35308 -0.00046 0.00000 -0.00116 -0.00196 2.35112 A20 2.03232 -0.00193 0.00000 -0.00488 -0.00568 2.02663 A21 1.89170 -0.00170 0.00000 -0.01014 -0.01026 1.88144 A22 1.97880 -0.00020 0.00000 0.00495 0.00385 1.98265 A23 1.86925 0.00006 0.00000 0.00189 0.00226 1.87151 A24 1.92611 0.00002 0.00000 -0.00380 -0.00351 1.92260 A25 1.90133 -0.00002 0.00000 0.00104 0.00124 1.90257 A26 1.92334 0.00005 0.00000 -0.00331 -0.00287 1.92047 A27 1.86028 0.00011 0.00000 -0.00088 -0.00105 1.85923 A28 1.68137 0.00100 0.00000 -0.02407 -0.02441 1.65696 A29 1.69134 0.00015 0.00000 -0.00230 -0.00186 1.68948 A30 1.72332 -0.00072 0.00000 -0.01572 -0.01578 1.70754 A31 2.07713 -0.00054 0.00000 0.01408 0.01356 2.09069 A32 2.02871 0.00004 0.00000 -0.00091 -0.00109 2.02762 A33 2.09343 0.00031 0.00000 0.00488 0.00458 2.09801 A34 1.64218 0.00091 0.00000 0.00075 0.00031 1.64249 A35 1.69787 -0.00018 0.00000 -0.01156 -0.01128 1.68660 A36 1.72563 -0.00014 0.00000 -0.01687 -0.01672 1.70891 A37 2.09871 -0.00018 0.00000 0.00170 0.00161 2.10032 A38 2.02300 -0.00002 0.00000 0.00383 0.00375 2.02675 A39 2.08999 -0.00004 0.00000 0.00556 0.00532 2.09531 A40 1.97869 -0.00081 0.00000 0.00369 0.00325 1.98193 A41 1.90761 0.00015 0.00000 -0.00473 -0.00478 1.90282 A42 1.92099 0.00020 0.00000 0.00055 0.00127 1.92227 A43 1.87934 0.00046 0.00000 -0.00423 -0.00391 1.87543 A44 1.91037 0.00049 0.00000 0.00672 0.00619 1.91656 A45 1.86284 -0.00049 0.00000 -0.00255 -0.00260 1.86025 A46 1.41381 -0.00106 0.00000 -0.01898 -0.01924 1.39456 A47 1.79762 -0.00093 0.00000 -0.02720 -0.02779 1.76982 A48 2.05822 0.00035 0.00000 0.00528 0.00511 2.06332 A49 2.10911 0.00001 0.00000 0.00278 0.00285 2.11196 A50 2.10354 -0.00036 0.00000 -0.00793 -0.00783 2.09572 A51 2.06218 0.00079 0.00000 0.00278 0.00255 2.06473 A52 2.10730 -0.00037 0.00000 0.00334 0.00347 2.11077 A53 2.10152 -0.00041 0.00000 -0.00647 -0.00637 2.09515 D1 -0.02494 0.00036 0.00000 0.02640 0.02656 0.00162 D2 -1.97230 0.00061 0.00000 0.01974 0.01971 -1.95259 D3 -2.45993 0.00057 0.00000 0.01605 0.01638 -2.44356 D4 2.63960 -0.00062 0.00000 0.04927 0.04937 2.68897 D5 3.10687 0.00040 0.00000 0.02046 0.02051 3.12738 D6 1.15951 0.00065 0.00000 0.01380 0.01366 1.17318 D7 0.67188 0.00061 0.00000 0.01010 0.01033 0.68221 D8 -0.51177 -0.00058 0.00000 0.04332 0.04332 -0.46845 D9 0.03126 -0.00058 0.00000 -0.04586 -0.04574 -0.01448 D10 -3.10259 -0.00062 0.00000 -0.04118 -0.04099 3.13961 D11 0.00889 -0.00004 0.00000 0.00232 0.00225 0.01114 D12 -1.85235 -0.00062 0.00000 -0.01756 -0.01775 -1.87010 D13 2.61116 -0.00043 0.00000 0.03936 0.03941 2.65057 D14 1.87399 0.00070 0.00000 0.01488 0.01497 1.88896 D15 0.01275 0.00013 0.00000 -0.00500 -0.00503 0.00772 D16 -1.80692 0.00032 0.00000 0.05192 0.05213 -1.75480 D17 2.79654 0.00058 0.00000 -0.00566 -0.00536 2.79118 D18 -0.88438 0.00019 0.00000 0.03138 0.03180 -0.85258 D19 -2.61347 0.00079 0.00000 -0.02625 -0.02626 -2.63973 D20 1.80847 0.00021 0.00000 -0.04613 -0.04626 1.76221 D21 -0.01120 0.00040 0.00000 0.01079 0.01090 -0.00030 D22 3.05314 -0.00065 0.00000 0.00548 0.00561 3.05874 D23 0.93753 -0.00062 0.00000 0.00546 0.00569 0.94322 D24 -1.18741 -0.00049 0.00000 0.00687 0.00690 -1.18051 D25 1.10337 0.00018 0.00000 0.00182 0.00181 1.10518 D26 -1.01224 0.00021 0.00000 0.00180 0.00189 -1.01034 D27 -3.13718 0.00033 0.00000 0.00321 0.00310 -3.13407 D28 -1.13545 0.00023 0.00000 0.01229 0.01237 -1.12308 D29 3.03213 0.00026 0.00000 0.01227 0.01245 3.04458 D30 0.90719 0.00038 0.00000 0.01367 0.01366 0.92085 D31 1.18377 -0.00037 0.00000 0.03607 0.03578 1.21955 D32 -1.28170 0.00010 0.00000 0.02880 0.02873 -1.25297 D33 0.00997 -0.00031 0.00000 -0.03038 -0.03047 -0.02050 D34 3.12810 0.00031 0.00000 0.04919 0.04908 -3.10601 D35 1.97909 -0.00085 0.00000 -0.03308 -0.03319 1.94590 D36 -1.18596 -0.00024 0.00000 0.04649 0.04636 -1.13960 D37 -2.63095 0.00011 0.00000 -0.06568 -0.06550 -2.69645 D38 0.48718 0.00073 0.00000 0.01389 0.01405 0.50123 D39 -1.10545 -0.00040 0.00000 -0.00679 -0.00641 -1.11186 D40 0.99469 -0.00072 0.00000 0.00227 0.00231 0.99700 D41 3.12095 -0.00053 0.00000 0.00300 0.00294 3.12389 D42 -3.05408 0.00079 0.00000 -0.01199 -0.01161 -3.06569 D43 -0.95394 0.00048 0.00000 -0.00294 -0.00290 -0.95684 D44 1.17232 0.00066 0.00000 -0.00220 -0.00226 1.17006 D45 1.13059 -0.00009 0.00000 -0.01522 -0.01453 1.11605 D46 -3.05246 -0.00041 0.00000 -0.00617 -0.00582 -3.05828 D47 -0.92620 -0.00022 0.00000 -0.00543 -0.00519 -0.93138 D48 -0.02574 0.00056 0.00000 0.04732 0.04718 0.02144 D49 3.13444 0.00007 0.00000 -0.01573 -0.01579 3.11865 D50 1.11668 0.00055 0.00000 0.05919 0.05926 1.17594 D51 -0.65539 -0.00010 0.00000 0.07286 0.07305 -0.58234 D52 2.91457 0.00027 0.00000 0.02830 0.02834 2.94291 D53 -3.06876 0.00044 0.00000 0.06478 0.06471 -3.00404 D54 1.44236 -0.00020 0.00000 0.07844 0.07851 1.52087 D55 -1.27087 0.00016 0.00000 0.03389 0.03379 -1.23708 D56 -1.05046 0.00062 0.00000 0.06281 0.06291 -0.98755 D57 -2.82253 -0.00003 0.00000 0.07648 0.07671 -2.74583 D58 0.74742 0.00033 0.00000 0.03192 0.03199 0.77942 D59 0.10206 -0.00023 0.00000 -0.06634 -0.06643 0.03563 D60 2.19855 -0.00007 0.00000 -0.07261 -0.07263 2.12592 D61 -2.04409 -0.00045 0.00000 -0.07816 -0.07784 -2.12194 D62 -1.97737 -0.00017 0.00000 -0.07257 -0.07260 -2.04998 D63 0.11912 0.00000 0.00000 -0.07884 -0.07880 0.04031 D64 2.15966 -0.00039 0.00000 -0.08439 -0.08401 2.07565 D65 2.27070 -0.00032 0.00000 -0.07023 -0.07043 2.20027 D66 -1.91599 -0.00015 0.00000 -0.07650 -0.07663 -1.99262 D67 0.12455 -0.00053 0.00000 -0.08205 -0.08184 0.04271 D68 -1.15053 -0.00045 0.00000 -0.00253 -0.00240 -1.15292 D69 1.82394 -0.00049 0.00000 -0.00238 -0.00226 1.82168 D70 0.61579 0.00068 0.00000 -0.02869 -0.02900 0.58679 D71 -2.69293 0.00064 0.00000 -0.02854 -0.02886 -2.72179 D72 -2.97029 0.00023 0.00000 0.01623 0.01626 -2.95403 D73 0.00418 0.00019 0.00000 0.01638 0.01639 0.02057 D74 -1.25892 0.00025 0.00000 0.03921 0.03906 -1.21987 D75 2.91177 0.00025 0.00000 0.04577 0.04575 2.95752 D76 0.89308 0.00031 0.00000 0.04757 0.04773 0.94081 D77 0.50179 0.00056 0.00000 0.02643 0.02632 0.52811 D78 -1.61070 0.00055 0.00000 0.03299 0.03301 -1.57768 D79 2.65379 0.00062 0.00000 0.03479 0.03499 2.68879 D80 -3.03784 -0.00005 0.00000 0.05714 0.05708 -2.98076 D81 1.13286 -0.00006 0.00000 0.06370 0.06377 1.19663 D82 -0.88584 0.00000 0.00000 0.06550 0.06575 -0.82009 D83 1.13623 0.00021 0.00000 0.01275 0.01257 1.14880 D84 -1.83893 0.00024 0.00000 0.01579 0.01554 -1.82339 D85 -0.59297 -0.00072 0.00000 0.01855 0.01874 -0.57423 D86 2.71506 -0.00069 0.00000 0.02158 0.02171 2.73677 D87 2.96186 -0.00008 0.00000 -0.01290 -0.01283 2.94903 D88 -0.01330 -0.00005 0.00000 -0.00986 -0.00986 -0.02316 D89 1.49272 -0.00015 0.00000 -0.02323 -0.02356 1.46916 D90 1.65943 -0.00026 0.00000 -0.04196 -0.04192 1.61751 D91 -0.69301 0.00040 0.00000 -0.03298 -0.03295 -0.72596 D92 -0.52630 0.00028 0.00000 -0.05171 -0.05131 -0.57761 D93 -2.72220 -0.00014 0.00000 -0.03005 -0.03008 -2.75228 D94 -2.55549 -0.00025 0.00000 -0.04878 -0.04845 -2.60393 D95 0.01937 -0.00016 0.00000 -0.01588 -0.01604 0.00333 D96 2.99510 -0.00019 0.00000 -0.01794 -0.01802 2.97708 D97 -2.95566 -0.00016 0.00000 -0.01709 -0.01722 -2.97288 D98 0.02008 -0.00019 0.00000 -0.01915 -0.01920 0.00087 Item Value Threshold Converged? Maximum Force 0.012316 0.000450 NO RMS Force 0.001561 0.000300 NO Maximum Displacement 0.170143 0.001800 NO RMS Displacement 0.028419 0.001200 NO Predicted change in Energy=-1.593819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.915640 0.150926 -0.439570 2 6 0 0.690511 0.992567 -0.519276 3 6 0 0.158011 1.070201 0.774807 4 6 0 1.062013 0.288584 1.663670 5 8 0 2.100331 -0.264898 0.892521 6 8 0 1.061928 0.001633 2.848664 7 8 0 2.741278 -0.245011 -1.244816 8 6 0 -2.383684 0.664818 -0.159277 9 6 0 -1.634727 -0.155846 0.833208 10 6 0 -0.626972 -0.305456 -1.682530 11 6 0 -1.802240 0.602072 -1.564535 12 1 0 -3.441270 0.277661 -0.182168 13 1 0 -2.441465 1.730419 0.185373 14 1 0 -2.592351 0.224999 -2.272028 15 1 0 -1.524297 1.631823 -1.914063 16 6 0 -1.034715 -1.343707 0.434234 17 6 0 -0.517350 -1.420348 -0.863763 18 1 0 -0.076410 -0.264899 -2.636309 19 1 0 -1.893282 0.006412 1.892222 20 1 0 0.097915 -2.282351 -1.161423 21 1 0 -0.826329 -2.144724 1.159000 22 1 0 -0.437736 1.891731 1.181082 23 1 0 0.587593 1.740934 -1.309648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488508 0.000000 3 C 2.325734 1.401511 0.000000 4 C 2.274038 2.323545 1.489370 0.000000 5 O 1.407652 2.358385 2.359864 1.406812 0.000000 6 O 3.400529 3.530286 2.501957 1.219242 2.230654 7 O 1.219371 2.502729 3.532978 3.400581 2.231461 8 C 4.338991 3.112506 2.738076 3.916314 4.698622 9 C 3.784069 2.924858 2.172674 2.856500 3.737121 10 C 2.866725 2.184899 2.923549 3.795077 3.751095 11 C 3.910462 2.731092 3.087758 4.327069 4.692422 12 H 5.364588 4.206702 3.807721 4.866908 5.670862 13 H 4.676507 3.293969 2.746014 4.066769 5.010914 14 H 4.866763 3.799801 4.190712 5.371047 5.681165 15 H 4.024967 2.694338 3.221119 4.614485 4.961088 16 C 3.420827 3.056756 2.713952 2.927824 3.346994 17 C 2.927163 2.720250 3.056773 3.435514 3.357357 18 H 2.994468 2.578995 3.670580 4.482429 4.146183 19 H 4.468336 3.669306 2.566722 2.977519 4.125767 20 H 3.121864 3.389485 3.871977 3.939587 3.506918 21 H 3.917119 3.867816 3.384120 3.121139 3.488566 22 H 3.345937 2.229945 1.093108 2.247714 3.343068 23 H 2.246970 1.093313 2.231452 3.342906 3.340851 6 7 8 9 10 6 O 0.000000 7 O 4.431437 0.000000 8 C 4.621663 5.317087 0.000000 9 C 3.370283 4.845158 1.489783 0.000000 10 C 4.845452 3.397109 2.519478 2.714202 0.000000 11 C 5.295310 4.632853 1.522092 2.520253 1.489559 12 H 5.435157 6.294943 1.126456 2.117195 3.242127 13 H 4.728169 5.727878 1.121440 2.151398 3.305486 14 H 6.294850 5.451942 2.168110 3.271786 2.119341 15 H 5.659475 4.708028 2.180119 3.279551 2.147522 16 C 3.469196 4.276034 2.491214 1.389319 2.392679 17 C 4.277647 3.485007 2.885728 2.393159 1.387581 18 H 5.608189 3.142612 3.510495 3.804970 1.102024 19 H 3.106134 5.602086 2.209670 1.102129 3.805215 20 H 4.714521 3.338424 3.981009 3.391552 2.169130 21 H 3.320741 4.702665 3.472281 2.171470 3.390714 22 H 2.932967 4.533958 2.662440 2.397160 3.614376 23 H 4.532298 2.930280 3.363014 3.623302 2.408718 11 12 13 14 15 11 C 0.000000 12 H 2.168547 0.000000 13 H 2.178062 1.801444 0.000000 14 H 1.125614 2.256314 2.885806 0.000000 15 H 1.122413 2.916847 2.293153 1.802230 0.000000 16 C 2.893134 2.966529 3.389856 3.494413 3.822037 17 C 2.496439 3.449220 3.838000 2.999335 3.381246 18 H 2.208807 4.199936 4.187681 2.588950 2.493105 19 H 3.508884 2.602487 2.487175 4.228175 4.155228 20 H 3.477496 4.476430 4.936054 3.841585 4.303347 21 H 3.989352 3.808490 4.309680 4.528397 4.918657 22 H 3.326184 3.672177 2.243298 4.398219 3.290606 23 H 2.659563 4.432168 3.377927 3.651887 2.199387 16 17 18 19 20 16 C 0.000000 17 C 1.399406 0.000000 18 H 3.392699 2.161344 0.000000 19 H 2.164645 3.394744 4.886945 0.000000 20 H 2.170259 1.100091 2.505152 4.304422 0.000000 21 H 1.100154 2.170658 4.301219 2.510655 2.501506 22 H 3.373755 3.893276 4.399327 2.485711 4.816348 23 H 3.897181 3.378375 2.494854 4.406277 4.055685 21 22 23 21 H 0.000000 22 H 4.055176 0.000000 23 H 4.815780 2.697735 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 1.486675 -1.133495 -0.245105 2 6 0 0.292199 -0.703824 -1.022448 3 6 0 0.281947 0.697650 -1.022652 4 6 0 1.480566 1.140501 -0.257525 5 8 0 2.172451 0.008394 0.210182 6 8 0 1.935422 2.222204 0.073498 7 8 0 1.963191 -2.209145 0.075479 8 6 0 -2.408427 0.758815 -0.517470 9 6 0 -1.313136 1.353347 0.298817 10 6 0 -1.318671 -1.360849 0.299369 11 6 0 -2.395098 -0.763067 -0.538931 12 1 0 -3.382847 1.111006 -0.075463 13 1 0 -2.370354 1.158165 -1.564703 14 1 0 -3.379089 -1.144167 -0.147101 15 1 0 -2.305349 -1.133873 -1.594515 16 6 0 -0.865044 0.694609 1.437010 17 6 0 -0.870315 -0.704788 1.436885 18 1 0 -1.168153 -2.447400 0.193501 19 1 0 -1.160884 2.439538 0.190661 20 1 0 -0.381619 -1.257470 2.252923 21 1 0 -0.371617 1.244015 2.252498 22 1 0 -0.146471 1.341413 -1.795252 23 1 0 -0.126300 -1.356246 -1.793512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590973 0.8514333 0.6481474 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 468.2310411834 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000650 0.004122 0.000990 Ang= 0.49 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) = -0.513087006300E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001971158 -0.002382510 -0.001081749 2 6 0.002682029 0.003597939 -0.001524439 3 6 0.003145408 0.005553158 0.002621117 4 6 -0.005030421 -0.005817195 -0.000909592 5 8 0.002353599 0.001062613 0.000574834 6 8 0.001132270 0.001559657 0.003852804 7 8 0.002239272 0.000172950 -0.001943184 8 6 -0.000011670 0.000424944 0.000071779 9 6 -0.002940909 -0.002516467 0.000714604 10 6 -0.001136750 -0.001379162 -0.002939499 11 6 0.000528660 0.000230378 -0.000017306 12 1 -0.000062166 0.000205659 0.000086314 13 1 0.000017149 0.000543167 0.000041824 14 1 -0.000177599 0.000061341 -0.000307528 15 1 -0.000631336 0.000284559 -0.000014890 16 6 -0.000500575 0.000278800 0.001937141 17 6 0.000884167 -0.000490287 -0.000928932 18 1 0.000290771 0.000140792 -0.000167176 19 1 0.000239869 -0.000046069 0.000208920 20 1 0.000486484 -0.000218616 -0.000233630 21 1 0.000259333 0.000028238 0.000523569 22 1 -0.000955122 -0.000417506 -0.000197606 23 1 -0.000841306 -0.000876381 -0.000367376 ------------------------------------------------------------------- Cartesian Forces: Max 0.005817195 RMS 0.001759328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003377432 RMS 0.000698048 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04177 0.00421 0.00871 0.01046 0.01567 Eigenvalues --- 0.01869 0.01943 0.02053 0.02273 0.02745 Eigenvalues --- 0.03005 0.03096 0.03290 0.03531 0.03559 Eigenvalues --- 0.03846 0.04202 0.04482 0.04933 0.05231 Eigenvalues --- 0.05338 0.05959 0.06320 0.06714 0.07186 Eigenvalues --- 0.07383 0.07498 0.08568 0.08728 0.09637 Eigenvalues --- 0.10244 0.10731 0.12621 0.13903 0.15661 Eigenvalues --- 0.15884 0.17815 0.21021 0.24754 0.24970 Eigenvalues --- 0.25197 0.27502 0.28819 0.29155 0.30397 Eigenvalues --- 0.31159 0.31296 0.31433 0.31439 0.32398 Eigenvalues --- 0.32676 0.32704 0.33078 0.33827 0.34046 Eigenvalues --- 0.34067 0.36675 0.37717 0.39272 0.41432 Eigenvalues --- 0.45180 0.96225 0.966121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D51 D13 D54 1 0.52488 0.52304 0.14741 0.13783 0.13136 D70 D71 D57 D19 D37 1 -0.12708 -0.12409 0.12317 -0.12263 -0.12143 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00679 0.01132 0.00272 -0.04177 2 R2 -0.00263 0.01072 0.00069 0.00421 3 R3 0.00069 -0.00038 0.00047 0.00871 4 R4 0.05823 -0.11250 -0.00013 0.01046 5 R5 -0.33225 0.52488 -0.00073 0.01567 6 R6 0.15458 0.09685 -0.00030 0.01869 7 R7 0.00147 -0.00806 -0.00051 0.01943 8 R8 0.00533 0.01585 0.00060 0.02053 9 R9 -0.37441 0.52304 -0.00003 0.02273 10 R10 0.01061 -0.00535 0.00100 0.02745 11 R11 -0.00333 0.01391 0.00052 0.03005 12 R12 0.00071 0.00105 0.00140 0.03096 13 R13 0.01919 -0.00138 0.00150 0.03290 14 R14 0.00622 0.00893 -0.00036 0.03531 15 R15 -0.00246 0.00344 -0.00111 0.03559 16 R16 -0.00113 0.00050 -0.00047 0.03846 17 R17 0.04917 -0.09958 0.00000 0.04202 18 R18 0.00611 -0.00099 0.00134 0.04482 19 R19 0.01895 -0.00301 0.00062 0.04933 20 R20 0.04945 -0.09789 -0.00027 0.05231 21 R21 0.00613 -0.00089 0.00023 0.05338 22 R22 -0.00184 0.00254 -0.00069 0.05959 23 R23 0.00606 0.00305 0.00041 0.06320 24 R24 0.17262 0.03473 -0.00035 0.06714 25 R25 -0.03025 0.11373 -0.00018 0.07186 26 R26 -0.00223 0.00224 -0.00016 0.07383 27 R27 -0.00221 0.00145 0.00011 0.07498 28 A1 0.00829 -0.02182 0.00001 0.08568 29 A2 -0.00556 0.00862 0.00003 0.08728 30 A3 -0.00264 0.01304 0.00017 0.09637 31 A4 -0.01292 0.02678 0.00012 0.10244 32 A5 0.09553 -0.04561 -0.00040 0.10731 33 A6 0.06866 -0.09145 -0.00053 0.12621 34 A7 -0.01499 0.00072 -0.00029 0.13903 35 A8 0.02063 -0.02905 0.00008 0.15661 36 A9 0.01519 0.01594 -0.00092 0.15884 37 A10 -0.05331 0.03757 0.00040 0.17815 38 A11 0.05166 -0.05798 -0.00087 0.21021 39 A12 -0.00799 0.01758 -0.00008 0.24754 40 A13 0.00327 0.00159 -0.00013 0.24970 41 A14 -0.04812 0.03419 0.00065 0.25197 42 A15 0.09858 -0.03574 -0.00025 0.27502 43 A16 -0.02367 0.00899 0.00041 0.28819 44 A17 0.05801 -0.08299 -0.00034 0.29155 45 A18 0.00617 -0.01912 0.00035 0.30397 46 A19 -0.00420 0.00661 0.00070 0.31159 47 A20 -0.00152 0.00971 -0.00003 0.31296 48 A21 0.00659 -0.00311 0.00022 0.31433 49 A22 -0.00778 0.01710 0.00049 0.31439 50 A23 0.00358 -0.01141 0.00112 0.32398 51 A24 -0.00298 0.00228 -0.00003 0.32676 52 A25 -0.00045 -0.01494 0.00034 0.32704 53 A26 0.00407 0.00750 -0.00002 0.33078 54 A27 0.00434 -0.00257 0.00047 0.33827 55 A28 0.06258 -0.09794 -0.00006 0.34046 56 A29 0.05513 -0.01640 0.00051 0.34067 57 A30 0.02122 -0.00451 0.00098 0.36675 58 A31 -0.03873 0.03283 0.00105 0.37717 59 A32 0.00023 0.00061 -0.00023 0.39272 60 A33 -0.01539 0.01208 0.00241 0.41432 61 A34 0.07744 -0.07391 0.00574 0.45180 62 A35 0.03535 -0.00543 0.00008 0.96225 63 A36 0.03566 -0.02980 0.00452 0.96612 64 A37 -0.03826 0.02310 0.000001000.00000 65 A38 -0.00152 -0.00096 0.000001000.00000 66 A39 -0.01494 0.01765 0.000001000.00000 67 A40 -0.02321 0.01770 0.000001000.00000 68 A41 0.00042 -0.01369 0.000001000.00000 69 A42 0.01568 0.01398 0.000001000.00000 70 A43 0.00978 -0.02455 0.000001000.00000 71 A44 0.00191 -0.00569 0.000001000.00000 72 A45 -0.00370 0.01085 0.000001000.00000 73 A46 -0.11467 0.08897 0.000001000.00000 74 A47 -0.10816 0.07469 0.000001000.00000 75 A48 -0.01669 0.01982 0.000001000.00000 76 A49 -0.00596 0.00930 0.000001000.00000 77 A50 0.02496 -0.02828 0.000001000.00000 78 A51 -0.01664 0.01252 0.000001000.00000 79 A52 -0.00529 0.01449 0.000001000.00000 80 A53 0.02449 -0.02598 0.000001000.00000 81 D1 -0.00196 -0.02455 0.000001000.00000 82 D2 -0.05948 0.01716 0.000001000.00000 83 D3 -0.17048 0.06642 0.000001000.00000 84 D4 -0.17404 0.11269 0.000001000.00000 85 D5 0.00582 -0.03818 0.000001000.00000 86 D6 -0.05170 0.00353 0.000001000.00000 87 D7 -0.16270 0.05279 0.000001000.00000 88 D8 -0.16626 0.09907 0.000001000.00000 89 D9 0.00485 0.02615 0.000001000.00000 90 D10 -0.00124 0.03688 0.000001000.00000 91 D11 -0.00168 0.01296 0.000001000.00000 92 D12 -0.11125 0.04509 0.000001000.00000 93 D13 -0.16821 0.13783 0.000001000.00000 94 D14 0.10935 -0.03945 0.000001000.00000 95 D15 -0.00022 -0.00731 0.000001000.00000 96 D16 -0.05718 0.08542 0.000001000.00000 97 D17 0.11360 -0.08232 0.000001000.00000 98 D18 -0.05293 0.04255 0.000001000.00000 99 D19 0.17026 -0.12263 0.000001000.00000 100 D20 0.06069 -0.09049 0.000001000.00000 101 D21 0.00373 0.00224 0.000001000.00000 102 D22 0.01870 0.02212 0.000001000.00000 103 D23 0.03831 0.01270 0.000001000.00000 104 D24 0.03751 0.00236 0.000001000.00000 105 D25 -0.01320 0.02109 0.000001000.00000 106 D26 0.00641 0.01167 0.000001000.00000 107 D27 0.00561 0.00133 0.000001000.00000 108 D28 0.02077 0.00782 0.000001000.00000 109 D29 0.04037 -0.00160 0.000001000.00000 110 D30 0.03957 -0.01194 0.000001000.00000 111 D31 0.17688 -0.03061 0.000001000.00000 112 D32 0.02252 0.05083 0.000001000.00000 113 D33 0.00472 0.00282 0.000001000.00000 114 D34 -0.00606 0.06970 0.000001000.00000 115 D35 0.04607 -0.00420 0.000001000.00000 116 D36 0.03530 0.06268 0.000001000.00000 117 D37 0.16793 -0.12143 0.000001000.00000 118 D38 0.15716 -0.05455 0.000001000.00000 119 D39 0.01261 -0.01692 0.000001000.00000 120 D40 -0.00557 -0.00485 0.000001000.00000 121 D41 -0.00368 0.00275 0.000001000.00000 122 D42 -0.02159 -0.02166 0.000001000.00000 123 D43 -0.03977 -0.00959 0.000001000.00000 124 D44 -0.03788 -0.00199 0.000001000.00000 125 D45 -0.01618 -0.01154 0.000001000.00000 126 D46 -0.03436 0.00053 0.000001000.00000 127 D47 -0.03247 0.00813 0.000001000.00000 128 D48 -0.00575 -0.01848 0.000001000.00000 129 D49 0.00263 -0.07130 0.000001000.00000 130 D50 -0.00254 0.07602 0.000001000.00000 131 D51 -0.09686 0.14741 0.000001000.00000 132 D52 0.05391 0.02028 0.000001000.00000 133 D53 -0.00544 0.05997 0.000001000.00000 134 D54 -0.09976 0.13136 0.000001000.00000 135 D55 0.05101 0.00423 0.000001000.00000 136 D56 0.00014 0.05178 0.000001000.00000 137 D57 -0.09418 0.12317 0.000001000.00000 138 D58 0.05659 -0.00396 0.000001000.00000 139 D59 -0.04737 -0.04314 0.000001000.00000 140 D60 -0.04967 -0.07240 0.000001000.00000 141 D61 -0.04496 -0.05932 0.000001000.00000 142 D62 -0.04658 -0.02927 0.000001000.00000 143 D63 -0.04888 -0.05854 0.000001000.00000 144 D64 -0.04417 -0.04546 0.000001000.00000 145 D65 -0.05386 -0.02177 0.000001000.00000 146 D66 -0.05616 -0.05103 0.000001000.00000 147 D67 -0.05145 -0.03796 0.000001000.00000 148 D68 0.03690 -0.00953 0.000001000.00000 149 D69 0.05498 -0.00654 0.000001000.00000 150 D70 0.13497 -0.12708 0.000001000.00000 151 D71 0.15305 -0.12409 0.000001000.00000 152 D72 -0.01878 0.00295 0.000001000.00000 153 D73 -0.00070 0.00594 0.000001000.00000 154 D74 0.08614 -0.03222 0.000001000.00000 155 D75 0.09331 -0.00904 0.000001000.00000 156 D76 0.09131 -0.00543 0.000001000.00000 157 D77 0.16782 -0.07937 0.000001000.00000 158 D78 0.17499 -0.05619 0.000001000.00000 159 D79 0.17299 -0.05258 0.000001000.00000 160 D80 0.00649 0.03944 0.000001000.00000 161 D81 0.01365 0.06262 0.000001000.00000 162 D82 0.01166 0.06624 0.000001000.00000 163 D83 -0.03732 0.02539 0.000001000.00000 164 D84 -0.05687 0.02110 0.000001000.00000 165 D85 -0.14211 0.11092 0.000001000.00000 166 D86 -0.16165 0.10662 0.000001000.00000 167 D87 0.02302 -0.00874 0.000001000.00000 168 D88 0.00348 -0.01304 0.000001000.00000 169 D89 0.00887 -0.05460 0.000001000.00000 170 D90 -0.04177 -0.05812 0.000001000.00000 171 D91 0.02610 -0.08309 0.000001000.00000 172 D92 -0.02455 -0.08662 0.000001000.00000 173 D93 0.01562 -0.05722 0.000001000.00000 174 D94 -0.03502 -0.06074 0.000001000.00000 175 D95 -0.01587 -0.00370 0.000001000.00000 176 D96 0.00055 0.00457 0.000001000.00000 177 D97 -0.03076 -0.01033 0.000001000.00000 178 D98 -0.01435 -0.00206 0.000001000.00000 RFO step: Lambda0=1.759878202D-04 Lambda=-6.10452528D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01062728 RMS(Int)= 0.00029077 Iteration 2 RMS(Cart)= 0.00020380 RMS(Int)= 0.00018297 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00018297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81287 0.00123 0.00000 0.00273 0.00252 2.81539 R2 2.66008 0.00242 0.00000 0.00438 0.00424 2.66432 R3 2.30428 0.00274 0.00000 0.00225 0.00225 2.30653 R4 2.64847 0.00315 0.00000 0.01958 0.01960 2.66807 R5 4.12886 0.00134 0.00000 -0.04672 -0.04677 4.08209 R6 5.09156 0.00046 0.00000 0.02959 0.02949 5.12105 R7 2.06606 -0.00025 0.00000 0.00090 0.00090 2.06697 R8 2.81450 0.00145 0.00000 0.00278 0.00299 2.81749 R9 4.10576 0.00196 0.00000 -0.03585 -0.03581 4.06995 R10 2.06567 0.00013 0.00000 0.00130 0.00130 2.06698 R11 2.65849 0.00263 0.00000 0.00432 0.00445 2.66294 R12 2.30403 0.00338 0.00000 0.00262 0.00262 2.30666 R13 2.81528 0.00096 0.00000 0.00241 0.00244 2.81772 R14 2.87634 0.00124 0.00000 0.00193 0.00189 2.87823 R15 2.12869 -0.00001 0.00000 -0.00053 -0.00053 2.12816 R16 2.11921 0.00053 0.00000 0.00175 0.00175 2.12097 R17 2.62543 0.00029 0.00000 0.00982 0.00982 2.63526 R18 2.08272 0.00014 0.00000 0.00052 0.00052 2.08324 R19 2.81486 0.00075 0.00000 0.00213 0.00213 2.81699 R20 2.62215 0.00132 0.00000 0.01296 0.01298 2.63513 R21 2.08252 0.00030 0.00000 0.00087 0.00087 2.08340 R22 2.12710 0.00030 0.00000 0.00082 0.00082 2.12792 R23 2.12105 0.00034 0.00000 0.00043 0.00049 2.12154 R24 4.15624 0.00010 0.00000 0.01561 0.01568 4.17192 R25 2.64449 0.00285 0.00000 -0.00383 -0.00380 2.64069 R26 2.07899 0.00037 0.00000 0.00074 0.00074 2.07973 R27 2.07887 0.00051 0.00000 0.00131 0.00131 2.08018 A1 1.90254 -0.00063 0.00000 0.00054 0.00038 1.90292 A2 2.35397 -0.00016 0.00000 -0.00171 -0.00170 2.35226 A3 2.02659 0.00079 0.00000 0.00141 0.00141 2.02800 A4 1.86983 0.00012 0.00000 -0.00238 -0.00248 1.86735 A5 1.76083 -0.00020 0.00000 0.01015 0.01015 1.77098 A6 2.56522 -0.00010 0.00000 0.00717 0.00707 2.57229 A7 2.09812 0.00006 0.00000 -0.00018 -0.00015 2.09796 A8 1.87067 0.00011 0.00000 0.00650 0.00651 1.87718 A9 1.72392 -0.00006 0.00000 0.00457 0.00456 1.72848 A10 2.20659 -0.00001 0.00000 -0.00340 -0.00340 2.20319 A11 1.53579 -0.00026 0.00000 -0.00338 -0.00338 1.53241 A12 1.86646 0.00053 0.00000 -0.00069 -0.00052 1.86593 A13 1.88291 -0.00028 0.00000 -0.00503 -0.00506 1.87784 A14 2.20419 -0.00022 0.00000 -0.00182 -0.00187 2.20232 A15 1.76058 -0.00066 0.00000 0.00149 0.00145 1.76203 A16 2.09833 0.00007 0.00000 0.00325 0.00315 2.10148 A17 1.53520 0.00010 0.00000 0.00237 0.00236 1.53757 A18 1.90425 -0.00103 0.00000 -0.00028 -0.00103 1.90322 A19 2.35112 0.00020 0.00000 0.00093 -0.00063 2.35049 A20 2.02663 0.00091 0.00000 0.00362 0.00206 2.02869 A21 1.88144 0.00103 0.00000 0.00354 0.00386 1.88530 A22 1.98265 0.00032 0.00000 -0.00094 -0.00095 1.98170 A23 1.87151 -0.00009 0.00000 0.00386 0.00385 1.87536 A24 1.92260 -0.00002 0.00000 -0.00183 -0.00182 1.92078 A25 1.90257 -0.00016 0.00000 0.00269 0.00270 1.90527 A26 1.92047 -0.00008 0.00000 -0.00307 -0.00309 1.91738 A27 1.85923 0.00000 0.00000 -0.00042 -0.00042 1.85881 A28 1.65696 -0.00038 0.00000 0.00680 0.00685 1.66381 A29 1.68948 0.00001 0.00000 -0.00154 -0.00156 1.68792 A30 1.70754 -0.00008 0.00000 -0.00149 -0.00150 1.70604 A31 2.09069 0.00008 0.00000 0.00048 0.00047 2.09116 A32 2.02762 0.00020 0.00000 0.00052 0.00050 2.02811 A33 2.09801 -0.00011 0.00000 -0.00238 -0.00236 2.09566 A34 1.64249 -0.00029 0.00000 0.01097 0.01097 1.65347 A35 1.68660 -0.00009 0.00000 -0.00207 -0.00208 1.68452 A36 1.70891 -0.00007 0.00000 0.00098 0.00099 1.70990 A37 2.10032 -0.00013 0.00000 -0.00457 -0.00459 2.09572 A38 2.02675 0.00015 0.00000 0.00096 0.00093 2.02768 A39 2.09531 0.00014 0.00000 0.00003 0.00002 2.09533 A40 1.98193 0.00028 0.00000 -0.00007 -0.00015 1.98178 A41 1.90282 -0.00013 0.00000 0.00149 0.00153 1.90435 A42 1.92227 -0.00008 0.00000 -0.00478 -0.00481 1.91746 A43 1.87543 -0.00004 0.00000 0.00062 0.00063 1.87606 A44 1.91656 -0.00005 0.00000 0.00514 0.00524 1.92180 A45 1.86025 0.00000 0.00000 -0.00246 -0.00249 1.85776 A46 1.39456 0.00021 0.00000 -0.01963 -0.01960 1.37496 A47 1.76982 0.00005 0.00000 -0.02180 -0.02176 1.74806 A48 2.06332 0.00002 0.00000 -0.00185 -0.00189 2.06144 A49 2.11196 -0.00031 0.00000 -0.00157 -0.00156 2.11041 A50 2.09572 0.00030 0.00000 0.00400 0.00402 2.09973 A51 2.06473 -0.00007 0.00000 -0.00097 -0.00099 2.06375 A52 2.11077 -0.00019 0.00000 -0.00169 -0.00168 2.10908 A53 2.09515 0.00028 0.00000 0.00312 0.00313 2.09828 D1 0.00162 -0.00019 0.00000 0.00174 0.00174 0.00336 D2 -1.95259 -0.00027 0.00000 -0.00876 -0.00876 -1.96135 D3 -2.44356 -0.00013 0.00000 -0.02184 -0.02185 -2.46541 D4 2.68897 0.00014 0.00000 -0.01079 -0.01079 2.67817 D5 3.12738 0.00042 0.00000 0.02155 0.02155 -3.13425 D6 1.17318 0.00034 0.00000 0.01105 0.01104 1.18422 D7 0.68221 0.00049 0.00000 -0.00203 -0.00205 0.68016 D8 -0.46845 0.00076 0.00000 0.00902 0.00901 -0.45944 D9 -0.01448 0.00084 0.00000 0.01744 0.01745 0.00298 D10 3.13961 0.00036 0.00000 0.00184 0.00182 3.14142 D11 0.01114 -0.00049 0.00000 -0.01908 -0.01908 -0.00794 D12 -1.87010 0.00014 0.00000 -0.01834 -0.01836 -1.88846 D13 2.65057 0.00034 0.00000 -0.01655 -0.01653 2.63404 D14 1.88896 -0.00062 0.00000 -0.00589 -0.00591 1.88305 D15 0.00772 0.00001 0.00000 -0.00515 -0.00519 0.00252 D16 -1.75480 0.00021 0.00000 -0.00337 -0.00336 -1.75816 D17 2.79118 -0.00058 0.00000 -0.00450 -0.00460 2.78658 D18 -0.85258 0.00025 0.00000 -0.00198 -0.00205 -0.85463 D19 -2.63973 -0.00088 0.00000 -0.00665 -0.00668 -2.64641 D20 1.76221 -0.00025 0.00000 -0.00591 -0.00597 1.75625 D21 -0.00030 -0.00005 0.00000 -0.00412 -0.00413 -0.00443 D22 3.05874 -0.00005 0.00000 0.00378 0.00375 3.06250 D23 0.94322 0.00015 0.00000 0.00678 0.00677 0.94999 D24 -1.18051 0.00004 0.00000 0.00702 0.00702 -1.17349 D25 1.10518 -0.00014 0.00000 0.00006 0.00003 1.10522 D26 -1.01034 0.00006 0.00000 0.00307 0.00306 -1.00729 D27 -3.13407 -0.00005 0.00000 0.00331 0.00330 -3.13077 D28 -1.12308 -0.00006 0.00000 0.00365 0.00364 -1.11944 D29 3.04458 0.00014 0.00000 0.00665 0.00666 3.05124 D30 0.92085 0.00003 0.00000 0.00689 0.00691 0.92776 D31 1.21955 -0.00017 0.00000 0.01980 0.01987 1.23942 D32 -1.25297 -0.00014 0.00000 -0.00137 -0.00135 -1.25431 D33 -0.02050 0.00105 0.00000 0.03060 0.03057 0.01007 D34 -3.10601 -0.00097 0.00000 -0.07132 -0.07129 3.10589 D35 1.94590 0.00065 0.00000 0.02546 0.02543 1.97134 D36 -1.13960 -0.00137 0.00000 -0.07647 -0.07643 -1.21603 D37 -2.69645 0.00039 0.00000 0.02991 0.02984 -2.66661 D38 0.50123 -0.00163 0.00000 -0.07201 -0.07202 0.42921 D39 -1.11186 0.00020 0.00000 0.00588 0.00592 -1.10594 D40 0.99700 0.00021 0.00000 0.00741 0.00743 1.00443 D41 3.12389 0.00009 0.00000 0.00424 0.00429 3.12818 D42 -3.06569 -0.00001 0.00000 0.00771 0.00758 -3.05811 D43 -0.95684 0.00000 0.00000 0.00923 0.00910 -0.94774 D44 1.17006 -0.00013 0.00000 0.00607 0.00596 1.17602 D45 1.11605 -0.00005 0.00000 0.00381 0.00378 1.11983 D46 -3.05828 -0.00004 0.00000 0.00533 0.00529 -3.05298 D47 -0.93138 -0.00017 0.00000 0.00217 0.00216 -0.92923 D48 0.02144 -0.00116 0.00000 -0.02934 -0.02939 -0.00795 D49 3.11865 0.00043 0.00000 0.05125 0.05128 -3.11326 D50 1.17594 0.00023 0.00000 0.00552 0.00550 1.18143 D51 -0.58234 0.00043 0.00000 0.00315 0.00312 -0.57922 D52 2.94291 -0.00003 0.00000 0.00746 0.00745 2.95035 D53 -3.00404 0.00016 0.00000 0.01097 0.01096 -2.99308 D54 1.52087 0.00036 0.00000 0.00860 0.00858 1.52945 D55 -1.23708 -0.00009 0.00000 0.01291 0.01291 -1.22416 D56 -0.98755 0.00010 0.00000 0.01166 0.01165 -0.97590 D57 -2.74583 0.00031 0.00000 0.00929 0.00927 -2.73655 D58 0.77942 -0.00015 0.00000 0.01361 0.01360 0.79302 D59 0.03563 -0.00008 0.00000 -0.01541 -0.01540 0.02023 D60 2.12592 -0.00004 0.00000 -0.01362 -0.01363 2.11229 D61 -2.12194 -0.00016 0.00000 -0.01844 -0.01848 -2.14041 D62 -2.04998 -0.00006 0.00000 -0.02157 -0.02155 -2.07153 D63 0.04031 -0.00002 0.00000 -0.01978 -0.01979 0.02053 D64 2.07565 -0.00015 0.00000 -0.02460 -0.02463 2.05102 D65 2.20027 0.00008 0.00000 -0.02088 -0.02086 2.17941 D66 -1.99262 0.00011 0.00000 -0.01909 -0.01909 -2.01171 D67 0.04271 -0.00001 0.00000 -0.02391 -0.02394 0.01877 D68 -1.15292 -0.00015 0.00000 -0.00080 -0.00084 -1.15376 D69 1.82168 -0.00009 0.00000 0.00352 0.00349 1.82517 D70 0.58679 -0.00058 0.00000 0.00635 0.00636 0.59315 D71 -2.72179 -0.00052 0.00000 0.01067 0.01068 -2.71111 D72 -2.95403 -0.00003 0.00000 0.00254 0.00252 -2.95151 D73 0.02057 0.00003 0.00000 0.00686 0.00685 0.02742 D74 -1.21987 -0.00014 0.00000 0.01558 0.01562 -1.20424 D75 2.95752 -0.00013 0.00000 0.01332 0.01336 2.97088 D76 0.94081 -0.00008 0.00000 0.01321 0.01322 0.95403 D77 0.52811 -0.00045 0.00000 0.01900 0.01899 0.54710 D78 -1.57768 -0.00043 0.00000 0.01674 0.01673 -1.56096 D79 2.68879 -0.00038 0.00000 0.01663 0.01659 2.70538 D80 -2.98076 0.00006 0.00000 0.00868 0.00869 -2.97207 D81 1.19663 0.00007 0.00000 0.00642 0.00643 1.20306 D82 -0.82009 0.00013 0.00000 0.00631 0.00629 -0.81380 D83 1.14880 0.00012 0.00000 0.00087 0.00086 1.14966 D84 -1.82339 0.00005 0.00000 -0.00255 -0.00256 -1.82595 D85 -0.57423 0.00054 0.00000 -0.00983 -0.00982 -0.58405 D86 2.73677 0.00047 0.00000 -0.01325 -0.01324 2.72353 D87 2.94903 0.00002 0.00000 0.00075 0.00075 2.94978 D88 -0.02316 -0.00005 0.00000 -0.00267 -0.00267 -0.02583 D89 1.46916 0.00013 0.00000 0.00444 0.00437 1.47354 D90 1.61751 0.00019 0.00000 0.00086 0.00084 1.61834 D91 -0.72596 -0.00014 0.00000 0.00425 0.00426 -0.72170 D92 -0.57761 -0.00008 0.00000 0.00067 0.00072 -0.57689 D93 -2.75228 -0.00007 0.00000 0.00225 0.00222 -2.75006 D94 -2.60393 -0.00001 0.00000 -0.00133 -0.00132 -2.60525 D95 0.00333 0.00002 0.00000 -0.00247 -0.00247 0.00086 D96 2.97708 0.00005 0.00000 0.00044 0.00045 2.97753 D97 -2.97288 0.00002 0.00000 -0.00621 -0.00622 -2.97910 D98 0.00087 0.00005 0.00000 -0.00329 -0.00330 -0.00243 Item Value Threshold Converged? Maximum Force 0.003377 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.050548 0.001800 NO RMS Displacement 0.010602 0.001200 NO Predicted change in Energy=-2.277401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.915581 0.148047 -0.442421 2 6 0 0.681330 0.978578 -0.522819 3 6 0 0.149902 1.055350 0.782978 4 6 0 1.052139 0.261835 1.665727 5 8 0 2.106812 -0.263159 0.892551 6 8 0 1.087582 0.020098 2.861656 7 8 0 2.752892 -0.227631 -1.247126 8 6 0 -2.383333 0.671199 -0.162272 9 6 0 -1.634251 -0.150043 0.831575 10 6 0 -0.620312 -0.297466 -1.681989 11 6 0 -1.804954 0.600371 -1.569493 12 1 0 -3.444793 0.295328 -0.179495 13 1 0 -2.429011 1.739825 0.177815 14 1 0 -2.593132 0.210437 -2.272847 15 1 0 -1.542758 1.631966 -1.926498 16 6 0 -1.034864 -1.344446 0.433063 17 6 0 -0.513589 -1.419755 -0.861277 18 1 0 -0.066887 -0.255420 -2.634580 19 1 0 -1.893806 0.011258 1.890776 20 1 0 0.100400 -2.282482 -1.162015 21 1 0 -0.837068 -2.147604 1.159020 22 1 0 -0.440132 1.880271 1.192558 23 1 0 0.574646 1.730983 -1.309513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489840 0.000000 3 C 2.332901 1.411884 0.000000 4 C 2.280958 2.332585 1.490954 0.000000 5 O 1.409897 2.361607 2.362196 1.409168 0.000000 6 O 3.408648 3.540960 2.504375 1.220631 2.235272 7 O 1.220562 2.504182 3.541598 3.408350 2.235374 8 C 4.339682 3.101070 2.730998 3.913008 4.706069 9 C 3.783284 2.910341 2.153726 2.842911 3.743270 10 C 2.857580 2.160147 2.915374 3.783796 3.750552 11 C 3.913729 2.724000 3.092344 4.329462 4.702049 12 H 5.368839 4.196378 3.798133 4.860901 5.681682 13 H 4.668398 3.277897 2.735968 4.064080 5.009640 14 H 4.866502 3.791403 4.192395 5.366843 5.686256 15 H 4.045319 2.709944 3.246358 4.638408 4.985770 16 C 3.420399 3.042281 2.699099 2.907780 3.354168 17 C 2.921354 2.700812 3.044658 3.415406 3.358590 18 H 2.983040 2.557756 3.666718 4.473524 4.143149 19 H 4.469222 3.659573 2.548350 2.965135 4.132397 20 H 3.117718 3.373509 3.863492 3.921158 3.510640 21 H 3.925774 3.860975 3.372600 3.103426 3.505505 22 H 3.350096 2.239028 1.093797 2.251687 3.342338 23 H 2.248475 1.093792 2.239510 3.352379 3.342637 6 7 8 9 10 6 O 0.000000 7 O 4.440351 0.000000 8 C 4.649229 5.325938 0.000000 9 C 3.399787 4.855311 1.491072 0.000000 10 C 4.864408 3.401836 2.521130 2.714372 0.000000 11 C 5.323398 4.643648 1.523093 2.521387 1.490686 12 H 5.465050 6.310674 1.126176 2.121009 3.253703 13 H 4.746251 5.723064 1.122367 2.151894 3.298609 14 H 6.320364 5.461133 2.170448 3.269072 2.121107 15 H 5.695896 4.729932 2.177644 3.284950 2.152533 16 C 3.502117 4.291550 2.497122 1.394517 2.396136 17 C 4.300832 3.498562 2.890786 2.394536 1.394451 18 H 5.622928 3.142762 3.512386 3.805518 1.102486 19 H 3.135500 5.612067 2.211371 1.102403 3.805489 20 H 4.739866 3.356392 3.986559 3.395691 2.174877 21 H 3.361871 4.729022 3.475975 2.175539 3.397253 22 H 2.929171 4.537699 2.659597 2.382941 3.610821 23 H 4.537497 2.929985 3.344988 3.605793 2.383541 11 12 13 14 15 11 C 0.000000 12 H 2.171225 0.000000 13 H 2.177358 1.801681 0.000000 14 H 1.126046 2.261560 2.893390 0.000000 15 H 1.122670 2.907982 2.285872 1.801108 0.000000 16 C 2.895787 2.978564 3.394338 3.488238 3.832038 17 C 2.500021 3.463855 3.838164 2.995756 3.392181 18 H 2.210807 4.212008 4.179737 2.594183 2.498360 19 H 3.511183 2.602359 2.491711 4.226639 4.161911 20 H 3.479549 4.492087 4.936803 3.834541 4.313619 21 H 3.991611 3.815726 4.313833 4.519051 4.929865 22 H 3.336138 3.663682 2.237202 4.408264 3.317522 23 H 2.647333 4.415193 3.351743 3.643472 2.207685 16 17 18 19 20 16 C 0.000000 17 C 1.397395 0.000000 18 H 3.396084 2.167908 0.000000 19 H 2.168097 3.395083 4.887494 0.000000 20 H 2.170946 1.100783 2.511059 4.307857 0.000000 21 H 1.100545 2.171636 4.308706 2.512538 2.506839 22 H 3.365909 3.887648 4.398577 2.468580 4.812973 23 H 3.883987 3.363380 2.472481 4.392329 4.044078 21 22 23 21 H 0.000000 22 H 4.047526 0.000000 23 H 4.809369 2.704149 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 1.479281 -1.141277 -0.241806 2 6 0 0.277490 -0.705797 -1.007102 3 6 0 0.277529 0.706087 -1.006962 4 6 0 1.474644 1.139651 -0.231151 5 8 0 2.176260 -0.001014 0.207452 6 8 0 1.968817 2.219194 0.052258 7 8 0 1.962566 -2.221149 0.058335 8 6 0 -2.409455 0.764500 -0.522135 9 6 0 -1.310940 1.356953 0.293684 10 6 0 -1.319371 -1.357406 0.293543 11 6 0 -2.404676 -0.758535 -0.534473 12 1 0 -3.384209 1.127647 -0.090569 13 1 0 -2.361326 1.154437 -1.573487 14 1 0 -3.385904 -1.133588 -0.128880 15 1 0 -2.334351 -1.131208 -1.591145 16 6 0 -0.864552 0.697704 1.438588 17 6 0 -0.869697 -0.699681 1.437957 18 1 0 -1.169626 -2.444435 0.186677 19 1 0 -1.155832 2.443039 0.185750 20 1 0 -0.384699 -1.255931 2.254711 21 1 0 -0.377972 1.250898 2.256155 22 1 0 -0.142753 1.351923 -1.783267 23 1 0 -0.145991 -1.352223 -1.781167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592305 0.8495350 0.6453194 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 467.9804184217 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000029 -0.000753 0.001929 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) = -0.513856547769E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001443058 -0.000681355 0.000806777 2 6 -0.000591883 0.000143402 0.000913949 3 6 -0.000508900 -0.002089649 -0.001674828 4 6 0.001612202 0.003509610 -0.000634595 5 8 -0.001285526 -0.000451679 -0.000658459 6 8 -0.000707262 -0.001018713 -0.000580339 7 8 -0.000031828 0.000383077 0.000292111 8 6 0.000378621 -0.000145795 0.000099496 9 6 0.001331692 0.000330885 0.000106507 10 6 0.001561216 0.000345101 0.001517574 11 6 -0.000309424 -0.000502036 0.000129409 12 1 0.000133005 0.000045265 -0.000057010 13 1 -0.000071068 0.000017639 0.000071684 14 1 -0.000029084 0.000003710 0.000049903 15 1 -0.000019086 -0.000161581 -0.000136021 16 6 0.000010770 -0.000083133 -0.001749289 17 6 -0.000941317 0.000109981 0.000871305 18 1 -0.000180865 -0.000368613 0.000010177 19 1 -0.000267823 -0.000415668 -0.000015683 20 1 -0.000039956 0.000310493 -0.000189013 21 1 0.000060112 0.000327074 0.000146345 22 1 0.000889071 0.000045378 -0.000250868 23 1 0.000450389 0.000346605 0.000930867 ------------------------------------------------------------------- Cartesian Forces: Max 0.003509610 RMS 0.000819816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002262905 RMS 0.000367377 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04405 0.00172 0.00786 0.01052 0.01613 Eigenvalues --- 0.01892 0.01963 0.02122 0.02276 0.02746 Eigenvalues --- 0.03015 0.03157 0.03406 0.03551 0.03670 Eigenvalues --- 0.03864 0.04212 0.04680 0.04969 0.05222 Eigenvalues --- 0.05331 0.05950 0.06329 0.06696 0.07229 Eigenvalues --- 0.07365 0.07495 0.08581 0.08722 0.09657 Eigenvalues --- 0.10257 0.10655 0.12676 0.13900 0.15675 Eigenvalues --- 0.15891 0.17807 0.21032 0.24713 0.24978 Eigenvalues --- 0.25190 0.27504 0.28779 0.29146 0.30399 Eigenvalues --- 0.31178 0.31296 0.31432 0.31439 0.32424 Eigenvalues --- 0.32676 0.32703 0.33081 0.33793 0.34046 Eigenvalues --- 0.34069 0.36685 0.37698 0.39280 0.41487 Eigenvalues --- 0.45403 0.96225 0.966221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D13 D51 D70 1 0.54465 0.52895 0.13594 0.13101 -0.12538 D71 D19 R25 D85 D37 1 -0.12213 -0.12013 0.11961 0.11581 -0.11445 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00704 0.01758 -0.00088 -0.04405 2 R2 -0.00305 0.01488 0.00010 0.00172 3 R3 0.00046 -0.00070 0.00035 0.00786 4 R4 0.05792 -0.10667 0.00012 0.01052 5 R5 -0.33248 0.54465 0.00041 0.01613 6 R6 0.14561 0.06857 -0.00011 0.01892 7 R7 0.00183 -0.00588 -0.00023 0.01963 8 R8 0.00523 0.02370 -0.00057 0.02122 9 R9 -0.37400 0.52895 0.00011 0.02276 10 R10 0.01083 -0.00249 -0.00001 0.02746 11 R11 -0.00394 0.01653 -0.00005 0.03015 12 R12 0.00044 0.00066 -0.00029 0.03157 13 R13 0.01982 -0.00016 -0.00049 0.03406 14 R14 0.00609 0.00961 -0.00006 0.03551 15 R15 -0.00250 0.00454 -0.00071 0.03670 16 R16 -0.00132 -0.00079 0.00037 0.03864 17 R17 0.04936 -0.09933 0.00034 0.04212 18 R18 0.00626 -0.00115 -0.00098 0.04680 19 R19 0.01964 -0.00287 -0.00060 0.04969 20 R20 0.04929 -0.09683 0.00014 0.05222 21 R21 0.00624 -0.00049 0.00006 0.05331 22 R22 -0.00202 0.00202 -0.00071 0.05950 23 R23 0.00645 0.00178 0.00037 0.06329 24 R24 0.17142 0.01434 -0.00031 0.06696 25 R25 -0.03037 0.11961 0.00032 0.07229 26 R26 -0.00239 0.00258 0.00014 0.07365 27 R27 -0.00242 0.00205 0.00030 0.07495 28 A1 0.00861 -0.02220 -0.00009 0.08581 29 A2 -0.00571 0.00969 0.00012 0.08722 30 A3 -0.00292 0.01258 0.00062 0.09657 31 A4 -0.01353 0.02719 -0.00008 0.10257 32 A5 0.09415 -0.04051 -0.00004 0.10655 33 A6 0.06706 -0.08220 -0.00063 0.12676 34 A7 -0.01623 -0.00310 -0.00018 0.13900 35 A8 0.01989 -0.03411 0.00000 0.15675 36 A9 0.01370 0.00940 0.00045 0.15891 37 A10 -0.05455 0.04289 0.00019 0.17807 38 A11 0.05502 -0.05834 -0.00082 0.21032 39 A12 -0.00761 0.01597 0.00032 0.24713 40 A13 0.00412 0.00455 0.00000 0.24978 41 A14 -0.04871 0.03476 0.00004 0.25190 42 A15 0.09810 -0.03584 0.00009 0.27504 43 A16 -0.02454 0.00886 0.00011 0.28779 44 A17 0.05985 -0.08362 -0.00042 0.29146 45 A18 0.00599 -0.01852 -0.00028 0.30399 46 A19 -0.00419 0.00955 -0.00071 0.31178 47 A20 -0.00185 0.01175 -0.00015 0.31296 48 A21 0.00652 -0.00253 0.00006 0.31432 49 A22 -0.00795 0.01802 0.00007 0.31439 50 A23 0.00327 -0.01477 -0.00142 0.32424 51 A24 -0.00283 0.00383 0.00002 0.32676 52 A25 -0.00045 -0.01633 -0.00020 0.32703 53 A26 0.00420 0.00870 -0.00046 0.33081 54 A27 0.00454 -0.00146 -0.00070 0.33793 55 A28 0.06235 -0.09440 0.00005 0.34046 56 A29 0.05598 -0.01526 -0.00027 0.34069 57 A30 0.02333 -0.00676 -0.00062 0.36685 58 A31 -0.03991 0.03022 0.00048 0.37698 59 A32 -0.00017 0.00063 -0.00011 0.39280 60 A33 -0.01542 0.01420 -0.00135 0.41487 61 A34 0.07643 -0.07967 -0.00328 0.45403 62 A35 0.03698 -0.00540 -0.00002 0.96225 63 A36 0.03717 -0.03050 -0.00061 0.96622 64 A37 -0.03930 0.02615 0.000001000.00000 65 A38 -0.00226 -0.00276 0.000001000.00000 66 A39 -0.01555 0.01996 0.000001000.00000 67 A40 -0.02405 0.01862 0.000001000.00000 68 A41 0.00075 -0.01477 0.000001000.00000 69 A42 0.01555 0.01637 0.000001000.00000 70 A43 0.00995 -0.02434 0.000001000.00000 71 A44 0.00224 -0.00968 0.000001000.00000 72 A45 -0.00344 0.01248 0.000001000.00000 73 A46 -0.11162 0.10351 0.000001000.00000 74 A47 -0.10397 0.09003 0.000001000.00000 75 A48 -0.01675 0.01936 0.000001000.00000 76 A49 -0.00589 0.01333 0.000001000.00000 77 A50 0.02511 -0.03179 0.000001000.00000 78 A51 -0.01689 0.01314 0.000001000.00000 79 A52 -0.00519 0.01820 0.000001000.00000 80 A53 0.02480 -0.03031 0.000001000.00000 81 D1 -0.00226 -0.03107 0.000001000.00000 82 D2 -0.05858 0.01390 0.000001000.00000 83 D3 -0.16964 0.06292 0.000001000.00000 84 D4 -0.17603 0.10791 0.000001000.00000 85 D5 0.00392 -0.05646 0.000001000.00000 86 D6 -0.05240 -0.01149 0.000001000.00000 87 D7 -0.16346 0.03753 0.000001000.00000 88 D8 -0.16985 0.08253 0.000001000.00000 89 D9 0.00344 0.03638 0.000001000.00000 90 D10 -0.00146 0.05647 0.000001000.00000 91 D11 0.00025 0.01337 0.000001000.00000 92 D12 -0.10909 0.04510 0.000001000.00000 93 D13 -0.16900 0.13594 0.000001000.00000 94 D14 0.10948 -0.03524 0.000001000.00000 95 D15 0.00014 -0.00350 0.000001000.00000 96 D16 -0.05978 0.08733 0.000001000.00000 97 D17 0.11334 -0.07629 0.000001000.00000 98 D18 -0.05591 0.04628 0.000001000.00000 99 D19 0.17323 -0.12013 0.000001000.00000 100 D20 0.06389 -0.08840 0.000001000.00000 101 D21 0.00398 0.00244 0.000001000.00000 102 D22 0.01806 0.02157 0.000001000.00000 103 D23 0.03803 0.01038 0.000001000.00000 104 D24 0.03721 -0.00225 0.000001000.00000 105 D25 -0.01384 0.02057 0.000001000.00000 106 D26 0.00613 0.00938 0.000001000.00000 107 D27 0.00532 -0.00326 0.000001000.00000 108 D28 0.02018 0.00297 0.000001000.00000 109 D29 0.04015 -0.00822 0.000001000.00000 110 D30 0.03933 -0.02086 0.000001000.00000 111 D31 0.17623 -0.03824 0.000001000.00000 112 D32 0.02204 0.04587 0.000001000.00000 113 D33 0.00191 0.00833 0.000001000.00000 114 D34 0.00046 0.08960 0.000001000.00000 115 D35 0.04395 0.00402 0.000001000.00000 116 D36 0.04250 0.08529 0.000001000.00000 117 D37 0.16810 -0.11445 0.000001000.00000 118 D38 0.16665 -0.03319 0.000001000.00000 119 D39 0.01222 -0.01718 0.000001000.00000 120 D40 -0.00654 -0.00723 0.000001000.00000 121 D41 -0.00428 0.00239 0.000001000.00000 122 D42 -0.02191 -0.02127 0.000001000.00000 123 D43 -0.04067 -0.01132 0.000001000.00000 124 D44 -0.03841 -0.00170 0.000001000.00000 125 D45 -0.01659 -0.01043 0.000001000.00000 126 D46 -0.03535 -0.00048 0.000001000.00000 127 D47 -0.03308 0.00914 0.000001000.00000 128 D48 -0.00340 -0.02773 0.000001000.00000 129 D49 -0.00214 -0.09226 0.000001000.00000 130 D50 -0.00429 0.06256 0.000001000.00000 131 D51 -0.09914 0.13101 0.000001000.00000 132 D52 0.05452 0.00589 0.000001000.00000 133 D53 -0.00757 0.04303 0.000001000.00000 134 D54 -0.10241 0.11148 0.000001000.00000 135 D55 0.05125 -0.01364 0.000001000.00000 136 D56 -0.00185 0.03511 0.000001000.00000 137 D57 -0.09669 0.10355 0.000001000.00000 138 D58 0.05697 -0.02156 0.000001000.00000 139 D59 -0.04462 -0.02006 0.000001000.00000 140 D60 -0.04709 -0.04924 0.000001000.00000 141 D61 -0.04201 -0.03344 0.000001000.00000 142 D62 -0.04328 -0.00156 0.000001000.00000 143 D63 -0.04575 -0.03074 0.000001000.00000 144 D64 -0.04067 -0.01494 0.000001000.00000 145 D65 -0.05088 0.00467 0.000001000.00000 146 D66 -0.05335 -0.02450 0.000001000.00000 147 D67 -0.04827 -0.00871 0.000001000.00000 148 D68 0.03743 -0.01208 0.000001000.00000 149 D69 0.05692 -0.00883 0.000001000.00000 150 D70 0.13552 -0.12538 0.000001000.00000 151 D71 0.15500 -0.12213 0.000001000.00000 152 D72 -0.02103 0.00178 0.000001000.00000 153 D73 -0.00154 0.00504 0.000001000.00000 154 D74 0.08397 -0.04867 0.000001000.00000 155 D75 0.09117 -0.02483 0.000001000.00000 156 D76 0.08854 -0.02102 0.000001000.00000 157 D77 0.16596 -0.09813 0.000001000.00000 158 D78 0.17316 -0.07429 0.000001000.00000 159 D79 0.17053 -0.07048 0.000001000.00000 160 D80 0.00282 0.02753 0.000001000.00000 161 D81 0.01003 0.05137 0.000001000.00000 162 D82 0.00740 0.05518 0.000001000.00000 163 D83 -0.03817 0.02447 0.000001000.00000 164 D84 -0.05907 0.02035 0.000001000.00000 165 D85 -0.14207 0.11581 0.000001000.00000 166 D86 -0.16296 0.11170 0.000001000.00000 167 D87 0.02482 -0.00991 0.000001000.00000 168 D88 0.00392 -0.01403 0.000001000.00000 169 D89 0.00943 -0.05166 0.000001000.00000 170 D90 -0.04019 -0.04763 0.000001000.00000 171 D91 0.02754 -0.08026 0.000001000.00000 172 D92 -0.02208 -0.07623 0.000001000.00000 173 D93 0.01656 -0.05350 0.000001000.00000 174 D94 -0.03306 -0.04947 0.000001000.00000 175 D95 -0.01500 -0.00066 0.000001000.00000 176 D96 0.00284 0.00817 0.000001000.00000 177 D97 -0.03139 -0.00823 0.000001000.00000 178 D98 -0.01355 0.00061 0.000001000.00000 RFO step: Lambda0=1.743254990D-05 Lambda=-1.78676548D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00513594 RMS(Int)= 0.00006175 Iteration 2 RMS(Cart)= 0.00005938 RMS(Int)= 0.00002208 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81539 -0.00121 0.00000 -0.00271 -0.00272 2.81267 R2 2.66432 -0.00126 0.00000 -0.00149 -0.00150 2.66282 R3 2.30653 -0.00033 0.00000 0.00028 0.00028 2.30681 R4 2.66807 -0.00226 0.00000 -0.00725 -0.00725 2.66082 R5 4.08209 -0.00084 0.00000 0.00184 0.00185 4.08393 R6 5.12105 -0.00032 0.00000 0.00253 0.00252 5.12357 R7 2.06697 -0.00037 0.00000 -0.00160 -0.00160 2.06537 R8 2.81749 -0.00154 0.00000 -0.00386 -0.00385 2.81364 R9 4.06995 -0.00054 0.00000 0.01021 0.01021 4.08016 R10 2.06698 -0.00054 0.00000 -0.00166 -0.00166 2.06532 R11 2.66294 -0.00102 0.00000 -0.00081 -0.00081 2.66214 R12 2.30666 -0.00039 0.00000 0.00041 0.00041 2.30707 R13 2.81772 -0.00042 0.00000 -0.00079 -0.00079 2.81692 R14 2.87823 -0.00055 0.00000 0.00004 0.00004 2.87827 R15 2.12816 -0.00014 0.00000 -0.00037 -0.00037 2.12780 R16 2.12097 0.00004 0.00000 0.00052 0.00052 2.12149 R17 2.63526 -0.00035 0.00000 -0.00360 -0.00360 2.63166 R18 2.08324 -0.00001 0.00000 0.00001 0.00001 2.08325 R19 2.81699 -0.00009 0.00000 -0.00003 -0.00003 2.81696 R20 2.63513 -0.00075 0.00000 -0.00435 -0.00435 2.63078 R21 2.08340 -0.00011 0.00000 -0.00020 -0.00020 2.08319 R22 2.12792 -0.00001 0.00000 0.00017 0.00017 2.12808 R23 2.12154 0.00022 0.00000 0.00049 0.00047 2.12201 R24 4.17192 0.00005 0.00000 0.00658 0.00660 4.17852 R25 2.64069 -0.00144 0.00000 0.00063 0.00063 2.64132 R26 2.07973 -0.00013 0.00000 -0.00007 -0.00007 2.07966 R27 2.08018 -0.00021 0.00000 -0.00027 -0.00027 2.07991 A1 1.90292 0.00006 0.00000 -0.00071 -0.00080 1.90212 A2 2.35226 -0.00001 0.00000 -0.00018 -0.00014 2.35213 A3 2.02800 -0.00005 0.00000 0.00087 0.00091 2.02891 A4 1.86735 0.00015 0.00000 0.00085 0.00080 1.86815 A5 1.77098 -0.00063 0.00000 -0.00790 -0.00790 1.76309 A6 2.57229 -0.00049 0.00000 -0.00659 -0.00659 2.56571 A7 2.09796 0.00006 0.00000 0.00249 0.00254 2.10050 A8 1.87718 0.00013 0.00000 0.00076 0.00075 1.87793 A9 1.72848 0.00016 0.00000 0.00103 0.00102 1.72950 A10 2.20319 -0.00021 0.00000 -0.00154 -0.00154 2.20165 A11 1.53241 0.00042 0.00000 0.00289 0.00290 1.53531 A12 1.86593 0.00004 0.00000 0.00148 0.00146 1.86739 A13 1.87784 0.00013 0.00000 0.00008 0.00008 1.87792 A14 2.20232 -0.00006 0.00000 -0.00047 -0.00047 2.20185 A15 1.76203 -0.00025 0.00000 -0.00276 -0.00275 1.75928 A16 2.10148 -0.00011 0.00000 -0.00114 -0.00112 2.10035 A17 1.53757 0.00030 0.00000 0.00234 0.00234 1.53991 A18 1.90322 0.00020 0.00000 -0.00069 -0.00086 1.90236 A19 2.35049 -0.00002 0.00000 0.00059 0.00049 2.35098 A20 2.02869 -0.00014 0.00000 0.00117 0.00108 2.02976 A21 1.88530 -0.00045 0.00000 -0.00071 -0.00081 1.88449 A22 1.98170 -0.00017 0.00000 -0.00024 -0.00025 1.98145 A23 1.87536 0.00005 0.00000 0.00162 0.00162 1.87698 A24 1.92078 0.00006 0.00000 -0.00083 -0.00083 1.91995 A25 1.90527 0.00001 0.00000 0.00016 0.00016 1.90543 A26 1.91738 0.00009 0.00000 -0.00010 -0.00010 1.91728 A27 1.85881 -0.00004 0.00000 -0.00058 -0.00059 1.85823 A28 1.66381 0.00000 0.00000 -0.00529 -0.00529 1.65852 A29 1.68792 -0.00007 0.00000 0.00003 0.00004 1.68795 A30 1.70604 0.00026 0.00000 0.00325 0.00325 1.70929 A31 2.09116 0.00002 0.00000 0.00128 0.00127 2.09243 A32 2.02811 -0.00007 0.00000 0.00071 0.00072 2.02883 A33 2.09566 -0.00002 0.00000 -0.00121 -0.00122 2.09444 A34 1.65347 0.00003 0.00000 -0.00020 -0.00021 1.65326 A35 1.68452 0.00007 0.00000 0.00141 0.00142 1.68594 A36 1.70990 0.00014 0.00000 0.00133 0.00133 1.71123 A37 2.09572 0.00005 0.00000 -0.00068 -0.00069 2.09504 A38 2.02768 -0.00003 0.00000 0.00133 0.00134 2.02902 A39 2.09533 -0.00012 0.00000 -0.00162 -0.00162 2.09371 A40 1.98178 -0.00018 0.00000 0.00029 0.00029 1.98207 A41 1.90435 0.00011 0.00000 0.00061 0.00061 1.90496 A42 1.91746 0.00006 0.00000 -0.00106 -0.00107 1.91639 A43 1.87606 0.00004 0.00000 -0.00022 -0.00022 1.87584 A44 1.92180 0.00004 0.00000 -0.00038 -0.00038 1.92142 A45 1.85776 -0.00006 0.00000 0.00085 0.00085 1.85861 A46 1.37496 -0.00022 0.00000 -0.00065 -0.00065 1.37432 A47 1.74806 -0.00019 0.00000 -0.00031 -0.00031 1.74775 A48 2.06144 0.00010 0.00000 0.00108 0.00108 2.06251 A49 2.11041 -0.00031 0.00000 -0.00254 -0.00254 2.10787 A50 2.09973 0.00019 0.00000 0.00092 0.00092 2.10065 A51 2.06375 0.00002 0.00000 0.00011 0.00011 2.06386 A52 2.10908 -0.00033 0.00000 -0.00202 -0.00202 2.10706 A53 2.09828 0.00028 0.00000 0.00172 0.00172 2.10000 D1 0.00336 -0.00005 0.00000 0.01106 0.01106 0.01443 D2 -1.96135 0.00002 0.00000 0.01321 0.01323 -1.94812 D3 -2.46541 0.00024 0.00000 0.02160 0.02157 -2.44383 D4 2.67817 -0.00011 0.00000 0.01390 0.01392 2.69209 D5 -3.13425 0.00000 0.00000 0.01568 0.01568 -3.11857 D6 1.18422 0.00007 0.00000 0.01783 0.01784 1.20207 D7 0.68016 0.00029 0.00000 0.02622 0.02619 0.70636 D8 -0.45944 -0.00006 0.00000 0.01852 0.01853 -0.44091 D9 0.00298 -0.00032 0.00000 -0.02453 -0.02452 -0.02154 D10 3.14142 -0.00036 0.00000 -0.02818 -0.02818 3.11324 D11 -0.00794 0.00037 0.00000 0.00612 0.00613 -0.00181 D12 -1.88846 0.00058 0.00000 0.00857 0.00857 -1.87989 D13 2.63404 0.00010 0.00000 0.00562 0.00563 2.63968 D14 1.88305 -0.00022 0.00000 -0.00214 -0.00214 1.88091 D15 0.00252 -0.00001 0.00000 0.00031 0.00030 0.00283 D16 -1.75816 -0.00049 0.00000 -0.00263 -0.00264 -1.76079 D17 2.78658 -0.00004 0.00000 -0.00245 -0.00246 2.78412 D18 -0.85463 -0.00031 0.00000 -0.00295 -0.00296 -0.85758 D19 -2.64641 0.00034 0.00000 0.00159 0.00159 -2.64482 D20 1.75625 0.00055 0.00000 0.00404 0.00404 1.76028 D21 -0.00443 0.00007 0.00000 0.00110 0.00109 -0.00334 D22 3.06250 0.00005 0.00000 -0.00234 -0.00239 3.06011 D23 0.94999 -0.00002 0.00000 -0.00185 -0.00189 0.94810 D24 -1.17349 0.00005 0.00000 -0.00080 -0.00084 -1.17433 D25 1.10522 0.00011 0.00000 -0.00019 -0.00020 1.10502 D26 -1.00729 0.00004 0.00000 0.00030 0.00031 -1.00698 D27 -3.13077 0.00011 0.00000 0.00135 0.00136 -3.12941 D28 -1.11944 0.00015 0.00000 0.00023 0.00023 -1.11921 D29 3.05124 0.00008 0.00000 0.00073 0.00073 3.05197 D30 0.92776 0.00015 0.00000 0.00178 0.00178 0.92954 D31 1.23942 -0.00029 0.00000 -0.00909 -0.00906 1.23036 D32 -1.25431 -0.00003 0.00000 0.00086 0.00085 -1.25346 D33 0.01007 -0.00058 0.00000 -0.02143 -0.02144 -0.01137 D34 3.10589 0.00053 0.00000 0.00970 0.00970 3.11559 D35 1.97134 -0.00052 0.00000 -0.02197 -0.02199 1.94935 D36 -1.21603 0.00059 0.00000 0.00916 0.00915 -1.20687 D37 -2.66661 -0.00034 0.00000 -0.02114 -0.02114 -2.68775 D38 0.42921 0.00077 0.00000 0.01000 0.01000 0.43921 D39 -1.10594 -0.00019 0.00000 -0.00223 -0.00223 -1.10817 D40 1.00443 -0.00019 0.00000 -0.00194 -0.00194 1.00249 D41 3.12818 -0.00017 0.00000 -0.00246 -0.00246 3.12572 D42 -3.05811 -0.00018 0.00000 -0.00273 -0.00272 -3.06082 D43 -0.94774 -0.00018 0.00000 -0.00244 -0.00242 -0.95016 D44 1.17602 -0.00016 0.00000 -0.00296 -0.00295 1.17307 D45 1.11983 -0.00012 0.00000 -0.00184 -0.00184 1.11800 D46 -3.05298 -0.00011 0.00000 -0.00155 -0.00154 -3.05453 D47 -0.92923 -0.00009 0.00000 -0.00207 -0.00207 -0.93130 D48 -0.00795 0.00055 0.00000 0.02837 0.02836 0.02042 D49 -3.11326 -0.00033 0.00000 0.00370 0.00368 -3.10958 D50 1.18143 -0.00012 0.00000 0.00525 0.00525 1.18668 D51 -0.57922 -0.00003 0.00000 0.00813 0.00813 -0.57109 D52 2.95035 0.00016 0.00000 0.00631 0.00631 2.95666 D53 -2.99308 -0.00017 0.00000 0.00642 0.00642 -2.98666 D54 1.52945 -0.00009 0.00000 0.00930 0.00930 1.53875 D55 -1.22416 0.00011 0.00000 0.00748 0.00748 -1.21668 D56 -0.97590 -0.00016 0.00000 0.00620 0.00619 -0.96971 D57 -2.73655 -0.00007 0.00000 0.00907 0.00908 -2.72748 D58 0.79302 0.00012 0.00000 0.00726 0.00726 0.80028 D59 0.02023 -0.00006 0.00000 -0.00821 -0.00821 0.01202 D60 2.11229 -0.00005 0.00000 -0.00787 -0.00787 2.10441 D61 -2.14041 -0.00003 0.00000 -0.00710 -0.00710 -2.14752 D62 -2.07153 -0.00002 0.00000 -0.01022 -0.01022 -2.08175 D63 0.02053 -0.00002 0.00000 -0.00989 -0.00989 0.01064 D64 2.05102 0.00001 0.00000 -0.00912 -0.00912 2.04190 D65 2.17941 -0.00003 0.00000 -0.00955 -0.00955 2.16986 D66 -2.01171 -0.00003 0.00000 -0.00921 -0.00922 -2.02093 D67 0.01877 0.00000 0.00000 -0.00844 -0.00845 0.01033 D68 -1.15376 0.00022 0.00000 0.00286 0.00286 -1.15090 D69 1.82517 0.00006 0.00000 -0.00079 -0.00078 1.82438 D70 0.59315 0.00017 0.00000 -0.00304 -0.00304 0.59011 D71 -2.71111 0.00002 0.00000 -0.00669 -0.00669 -2.71780 D72 -2.95151 -0.00004 0.00000 -0.00069 -0.00069 -2.95220 D73 0.02742 -0.00019 0.00000 -0.00434 -0.00434 0.02308 D74 -1.20424 0.00009 0.00000 0.00340 0.00339 -1.20085 D75 2.97088 0.00005 0.00000 0.00260 0.00260 2.97348 D76 0.95403 0.00007 0.00000 0.00192 0.00191 0.95594 D77 0.54710 0.00021 0.00000 0.00480 0.00480 0.55190 D78 -1.56096 0.00016 0.00000 0.00400 0.00400 -1.55695 D79 2.70538 0.00018 0.00000 0.00332 0.00332 2.70869 D80 -2.97207 -0.00007 0.00000 0.00175 0.00175 -2.97032 D81 1.20306 -0.00012 0.00000 0.00096 0.00095 1.20401 D82 -0.81380 -0.00010 0.00000 0.00027 0.00027 -0.81353 D83 1.14966 -0.00014 0.00000 0.00051 0.00050 1.15016 D84 -1.82595 -0.00004 0.00000 0.00163 0.00163 -1.82432 D85 -0.58405 -0.00023 0.00000 0.00003 0.00003 -0.58401 D86 2.72353 -0.00012 0.00000 0.00115 0.00116 2.72469 D87 2.94978 0.00004 0.00000 0.00255 0.00255 2.95232 D88 -0.02583 0.00015 0.00000 0.00367 0.00367 -0.02216 D89 1.47354 -0.00012 0.00000 -0.00194 -0.00195 1.47159 D90 1.61834 -0.00030 0.00000 -0.00382 -0.00382 1.61453 D91 -0.72170 0.00005 0.00000 -0.00129 -0.00129 -0.72298 D92 -0.57689 -0.00014 0.00000 -0.00317 -0.00316 -0.58005 D93 -2.75006 0.00001 0.00000 -0.00130 -0.00130 -2.75136 D94 -2.60525 -0.00017 0.00000 -0.00318 -0.00317 -2.60842 D95 0.00086 0.00003 0.00000 -0.00066 -0.00066 0.00020 D96 2.97753 -0.00014 0.00000 -0.00215 -0.00215 2.97538 D97 -2.97910 0.00023 0.00000 0.00330 0.00330 -2.97580 D98 -0.00243 0.00007 0.00000 0.00181 0.00181 -0.00062 Item Value Threshold Converged? Maximum Force 0.002263 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.033699 0.001800 NO RMS Displacement 0.005142 0.001200 NO Predicted change in Energy=-8.133583D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.909593 0.145708 -0.443737 2 6 0 0.681065 0.982374 -0.521462 3 6 0 0.151304 1.059384 0.780851 4 6 0 1.051241 0.267791 1.664234 5 8 0 2.090145 -0.280992 0.887015 6 8 0 1.081152 0.020236 2.859348 7 8 0 2.751858 -0.221496 -1.247408 8 6 0 -2.380667 0.671642 -0.160743 9 6 0 -1.634538 -0.153049 0.831841 10 6 0 -0.617958 -0.298022 -1.680591 11 6 0 -1.804536 0.597310 -1.568731 12 1 0 -3.444615 0.303405 -0.176625 13 1 0 -2.418963 1.740780 0.179559 14 1 0 -2.592731 0.203444 -2.270011 15 1 0 -1.544640 1.628854 -1.928343 16 6 0 -1.033924 -1.344389 0.432668 17 6 0 -0.510715 -1.418460 -0.861323 18 1 0 -0.064588 -0.257536 -2.633157 19 1 0 -1.895470 0.004816 1.891224 20 1 0 0.106364 -2.278547 -1.162782 21 1 0 -0.833731 -2.145419 1.160261 22 1 0 -0.437818 1.884206 1.189602 23 1 0 0.574563 1.735500 -1.306315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488399 0.000000 3 C 2.329378 1.408048 0.000000 4 C 2.279302 2.329147 1.488916 0.000000 5 O 1.409104 2.359111 2.359446 1.408742 0.000000 6 O 3.407701 3.537747 2.502917 1.220850 2.235823 7 O 1.220711 2.502895 3.537990 3.407222 2.235434 8 C 4.331630 3.098528 2.729070 3.907893 4.689719 9 C 3.778521 2.912496 2.159126 2.843131 3.727289 10 C 2.848722 2.161124 2.914278 3.780771 3.731851 11 C 3.906956 2.724566 3.091821 4.326212 4.687285 12 H 5.363185 4.195372 3.797222 4.858266 5.666252 13 H 4.655013 3.267535 2.726193 4.051700 4.992005 14 H 4.858964 3.792347 4.191673 5.362924 5.668405 15 H 4.041720 2.711276 3.246577 4.636562 4.978496 16 C 3.413615 3.043909 2.702615 2.909260 3.331224 17 C 2.911853 2.701823 3.045442 3.414907 3.333915 18 H 2.975492 2.559811 3.665561 4.470863 4.127352 19 H 4.466587 3.662678 2.556233 2.967118 4.120104 20 H 3.105748 3.372711 3.862838 3.920287 3.482424 21 H 3.917639 3.860815 3.374168 3.103336 3.478477 22 H 3.346716 2.234489 1.092919 2.248415 3.342191 23 H 2.248062 1.092948 2.234400 3.347470 3.342742 6 7 8 9 10 6 O 0.000000 7 O 4.440173 0.000000 8 C 4.639986 5.321781 0.000000 9 C 3.393492 4.854733 1.490652 0.000000 10 C 4.857912 3.398406 2.521374 2.714179 0.000000 11 C 5.316775 4.640519 1.523116 2.520849 1.490671 12 H 5.457095 6.310180 1.125982 2.121728 3.257854 13 H 4.732056 5.711756 1.122643 2.151135 3.295525 14 H 6.311997 5.458106 2.170989 3.265992 2.120993 15 H 5.692489 4.727300 2.177065 3.286621 2.152434 16 C 3.496359 4.291351 2.496043 1.392612 2.394530 17 C 4.295030 3.496594 2.890684 2.393960 1.392150 18 H 5.617605 3.139103 3.512894 3.805505 1.102379 19 H 3.130141 5.612477 2.211479 1.102406 3.805471 20 H 4.734147 3.352202 3.986604 3.395144 2.171462 21 H 3.353168 4.728086 3.474750 2.172255 3.395566 22 H 2.927406 4.532883 2.658647 2.389674 3.610066 23 H 4.533377 2.928125 3.343279 3.608110 2.386923 11 12 13 14 15 11 C 0.000000 12 H 2.171220 0.000000 13 H 2.177512 1.801353 0.000000 14 H 1.126133 2.262292 2.897238 0.000000 15 H 1.122921 2.904348 2.284780 1.801951 0.000000 16 C 2.893032 2.982933 3.391263 3.482834 3.830846 17 C 2.497544 3.470071 3.834793 2.991615 3.390230 18 H 2.211602 4.215896 4.177046 2.595358 2.499157 19 H 3.511496 2.600962 2.493474 4.223920 4.165295 20 H 3.476619 4.499826 4.932964 3.830319 4.310415 21 H 3.989037 3.821089 4.310136 4.514200 4.928489 22 H 3.336528 3.661466 2.228384 4.408802 3.318410 23 H 2.650368 4.413715 3.342013 3.647966 2.211180 16 17 18 19 20 16 C 0.000000 17 C 1.397728 0.000000 18 H 3.394133 2.164756 0.000000 19 H 2.165642 3.394080 4.887840 0.000000 20 H 2.172180 1.100643 2.505137 4.306744 0.000000 21 H 1.100508 2.172466 4.306472 2.507012 2.509588 22 H 3.369291 3.888342 4.397709 2.479744 4.812313 23 H 3.885487 3.365012 2.478147 4.395519 4.043808 21 22 23 21 H 0.000000 22 H 4.049134 0.000000 23 H 4.809243 2.697523 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 1.475867 -1.139228 -0.240228 2 6 0 0.279314 -0.704423 -1.011289 3 6 0 0.278367 0.703624 -1.012167 4 6 0 1.473632 1.140073 -0.239040 5 8 0 2.161243 0.001077 0.224032 6 8 0 1.961847 2.221158 0.049709 7 8 0 1.964923 -2.219014 0.051358 8 6 0 -2.405683 0.762655 -0.522055 9 6 0 -1.310254 1.356124 0.296403 10 6 0 -1.313590 -1.358053 0.294804 11 6 0 -2.401856 -0.760434 -0.530197 12 1 0 -3.382556 1.127731 -0.097466 13 1 0 -2.351645 1.149665 -1.574495 14 1 0 -3.381602 -1.134450 -0.119849 15 1 0 -2.334978 -1.135022 -1.586684 16 6 0 -0.861824 0.696807 1.438148 17 6 0 -0.863902 -0.700919 1.436749 18 1 0 -1.162969 -2.445037 0.189840 19 1 0 -1.157218 2.442800 0.191449 20 1 0 -0.375436 -1.258115 2.250597 21 1 0 -0.372452 1.251469 2.252999 22 1 0 -0.142412 1.347676 -1.788451 23 1 0 -0.143258 -1.349845 -1.785497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587971 0.8524954 0.6473568 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 468.2568203129 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000056 -0.000124 -0.000527 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514599868242E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033376 -0.001230067 -0.000280683 2 6 0.000003542 0.001074024 -0.001058958 3 6 -0.000668837 0.000529703 0.000569180 4 6 -0.000090548 -0.000437201 0.000666719 5 8 0.000625252 0.000169142 0.000240755 6 8 0.000005240 -0.000143393 -0.000777383 7 8 -0.000270585 0.000096630 0.000380838 8 6 0.000375127 0.000303394 -0.000014874 9 6 -0.000148218 0.000259722 0.000412251 10 6 0.000317907 0.000683081 -0.000235615 11 6 -0.000161974 0.000044606 0.000012244 12 1 0.000093606 -0.000080834 -0.000018521 13 1 -0.000153505 -0.000057579 -0.000014257 14 1 0.000036496 0.000057059 0.000116813 15 1 -0.000114278 -0.000308304 -0.000181711 16 6 0.000306297 -0.000668480 -0.000811631 17 6 -0.000345303 -0.000984809 0.000944185 18 1 -0.000114542 -0.000024564 -0.000107817 19 1 -0.000140746 -0.000110002 0.000000027 20 1 0.000027584 0.000008694 0.000066215 21 1 0.000150426 0.000026261 0.000020493 22 1 0.000045693 0.000333562 -0.000009320 23 1 0.000254740 0.000459354 0.000081049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230067 RMS 0.000415319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001007527 RMS 0.000176206 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04350 0.00200 0.00863 0.01044 0.01577 Eigenvalues --- 0.01883 0.01954 0.02076 0.02275 0.02853 Eigenvalues --- 0.03042 0.03159 0.03413 0.03549 0.03695 Eigenvalues --- 0.03890 0.04207 0.04627 0.04969 0.05220 Eigenvalues --- 0.05327 0.05901 0.06313 0.06697 0.07213 Eigenvalues --- 0.07374 0.07490 0.08579 0.08713 0.09624 Eigenvalues --- 0.10262 0.10683 0.12633 0.13873 0.15665 Eigenvalues --- 0.15888 0.17808 0.21058 0.24706 0.24989 Eigenvalues --- 0.25217 0.27506 0.28795 0.29175 0.30410 Eigenvalues --- 0.31183 0.31295 0.31432 0.31442 0.32512 Eigenvalues --- 0.32676 0.32707 0.33093 0.33824 0.34046 Eigenvalues --- 0.34069 0.36665 0.37725 0.39278 0.41715 Eigenvalues --- 0.45482 0.96225 0.966171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D13 D51 D70 1 0.54713 0.52734 0.13570 0.12737 -0.12432 D71 R25 D19 D85 D86 1 -0.12004 0.12004 -0.11941 0.11738 0.11326 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00705 0.01564 -0.00015 -0.04350 2 R2 -0.00276 0.01417 0.00010 0.00200 3 R3 0.00044 -0.00047 0.00006 0.00863 4 R4 0.05793 -0.10916 0.00005 0.01044 5 R5 -0.33142 0.54713 0.00009 0.01577 6 R6 0.14674 0.06700 -0.00012 0.01883 7 R7 0.00196 -0.00666 0.00006 0.01954 8 R8 0.00553 0.02208 -0.00016 0.02076 9 R9 -0.37403 0.52734 0.00004 0.02275 10 R10 0.01089 -0.00317 0.00039 0.02853 11 R11 -0.00359 0.01568 0.00026 0.03042 12 R12 0.00041 0.00110 0.00004 0.03159 13 R13 0.01999 -0.00059 0.00003 0.03413 14 R14 0.00617 0.00937 0.00003 0.03549 15 R15 -0.00244 0.00472 0.00006 0.03695 16 R16 -0.00136 -0.00081 0.00013 0.03890 17 R17 0.04942 -0.10053 0.00004 0.04207 18 R18 0.00620 -0.00124 -0.00045 0.04627 19 R19 0.01943 -0.00300 -0.00027 0.04969 20 R20 0.04933 -0.09887 -0.00002 0.05220 21 R21 0.00620 -0.00068 0.00001 0.05327 22 R22 -0.00200 0.00229 -0.00054 0.05901 23 R23 0.00696 0.00195 0.00027 0.06313 24 R24 0.17065 0.00867 -0.00014 0.06697 25 R25 -0.03035 0.12004 0.00010 0.07213 26 R26 -0.00236 0.00242 -0.00008 0.07374 27 R27 -0.00237 0.00193 -0.00023 0.07490 28 A1 0.00841 -0.02233 0.00001 0.08579 29 A2 -0.00553 0.00974 0.00004 0.08713 30 A3 -0.00292 0.01278 0.00049 0.09624 31 A4 -0.01308 0.02762 0.00004 0.10262 32 A5 0.09520 -0.03742 0.00005 0.10683 33 A6 0.06795 -0.07997 0.00030 0.12633 34 A7 -0.01630 -0.00415 -0.00011 0.13873 35 A8 0.02009 -0.03410 -0.00002 0.15665 36 A9 0.01420 0.00852 0.00007 0.15888 37 A10 -0.05412 0.04282 0.00005 0.17808 38 A11 0.05368 -0.06082 0.00036 0.21058 39 A12 -0.00789 0.01667 0.00014 0.24706 40 A13 0.00390 0.00471 0.00008 0.24989 41 A14 -0.04835 0.03489 -0.00042 0.25217 42 A15 0.09881 -0.03314 -0.00005 0.27506 43 A16 -0.02427 0.00797 0.00013 0.28795 44 A17 0.05887 -0.08609 0.00024 0.29175 45 A18 0.00611 -0.01899 0.00004 0.30410 46 A19 -0.00424 0.00833 0.00007 0.31183 47 A20 -0.00192 0.01155 -0.00008 0.31295 48 A21 0.00660 -0.00202 0.00002 0.31432 49 A22 -0.00791 0.01774 -0.00015 0.31442 50 A23 0.00315 -0.01524 0.00047 0.32512 51 A24 -0.00276 0.00415 0.00001 0.32676 52 A25 -0.00060 -0.01634 0.00011 0.32707 53 A26 0.00435 0.00895 0.00024 0.33093 54 A27 0.00454 -0.00123 0.00020 0.33824 55 A28 0.06260 -0.09204 0.00002 0.34046 56 A29 0.05580 -0.01583 0.00000 0.34069 57 A30 0.02241 -0.00917 0.00004 0.36665 58 A31 -0.03951 0.02936 -0.00042 0.37725 59 A32 -0.00012 0.00050 -0.00010 0.39278 60 A33 -0.01527 0.01521 0.00154 0.41715 61 A34 0.07636 -0.08021 0.00017 0.45482 62 A35 0.03651 -0.00707 0.00008 0.96225 63 A36 0.03669 -0.03227 -0.00085 0.96617 64 A37 -0.03898 0.02698 0.000001000.00000 65 A38 -0.00271 -0.00254 0.000001000.00000 66 A39 -0.01545 0.02077 0.000001000.00000 67 A40 -0.02431 0.01850 0.000001000.00000 68 A41 0.00063 -0.01487 0.000001000.00000 69 A42 0.01610 0.01633 0.000001000.00000 70 A43 0.01004 -0.02414 0.000001000.00000 71 A44 0.00223 -0.00925 0.000001000.00000 72 A45 -0.00372 0.01212 0.000001000.00000 73 A46 -0.11183 0.10453 0.000001000.00000 74 A47 -0.10471 0.09039 0.000001000.00000 75 A48 -0.01682 0.01909 0.000001000.00000 76 A49 -0.00558 0.01375 0.000001000.00000 77 A50 0.02488 -0.03176 0.000001000.00000 78 A51 -0.01696 0.01347 0.000001000.00000 79 A52 -0.00492 0.01813 0.000001000.00000 80 A53 0.02455 -0.03055 0.000001000.00000 81 D1 -0.00325 -0.03454 0.000001000.00000 82 D2 -0.06013 0.00905 0.000001000.00000 83 D3 -0.17059 0.05222 0.000001000.00000 84 D4 -0.17698 0.10448 0.000001000.00000 85 D5 0.00240 -0.06354 0.000001000.00000 86 D6 -0.05448 -0.01996 0.000001000.00000 87 D7 -0.16494 0.02321 0.000001000.00000 88 D8 -0.17133 0.07547 0.000001000.00000 89 D9 0.00565 0.04203 0.000001000.00000 90 D10 0.00115 0.06501 0.000001000.00000 91 D11 -0.00052 0.01351 0.000001000.00000 92 D12 -0.11047 0.04183 0.000001000.00000 93 D13 -0.16898 0.13570 0.000001000.00000 94 D14 0.11008 -0.03138 0.000001000.00000 95 D15 0.00013 -0.00306 0.000001000.00000 96 D16 -0.05839 0.09081 0.000001000.00000 97 D17 0.11386 -0.07233 0.000001000.00000 98 D18 -0.05461 0.04986 0.000001000.00000 99 D19 0.17221 -0.11941 0.000001000.00000 100 D20 0.06226 -0.09109 0.000001000.00000 101 D21 0.00374 0.00278 0.000001000.00000 102 D22 0.01882 0.02326 0.000001000.00000 103 D23 0.03843 0.01171 0.000001000.00000 104 D24 0.03758 -0.00091 0.000001000.00000 105 D25 -0.01362 0.02010 0.000001000.00000 106 D26 0.00599 0.00855 0.000001000.00000 107 D27 0.00514 -0.00407 0.000001000.00000 108 D28 0.02020 0.00379 0.000001000.00000 109 D29 0.03981 -0.00776 0.000001000.00000 110 D30 0.03896 -0.02038 0.000001000.00000 111 D31 0.17633 -0.03272 0.000001000.00000 112 D32 0.02240 0.04411 0.000001000.00000 113 D33 0.00414 0.01167 0.000001000.00000 114 D34 -0.00052 0.09348 0.000001000.00000 115 D35 0.04619 0.00882 0.000001000.00000 116 D36 0.04153 0.09063 0.000001000.00000 117 D37 0.16950 -0.11103 0.000001000.00000 118 D38 0.16483 -0.02922 0.000001000.00000 119 D39 0.01240 -0.01689 0.000001000.00000 120 D40 -0.00642 -0.00711 0.000001000.00000 121 D41 -0.00400 0.00282 0.000001000.00000 122 D42 -0.02154 -0.02295 0.000001000.00000 123 D43 -0.04036 -0.01317 0.000001000.00000 124 D44 -0.03794 -0.00323 0.000001000.00000 125 D45 -0.01632 -0.01103 0.000001000.00000 126 D46 -0.03514 -0.00125 0.000001000.00000 127 D47 -0.03272 0.00868 0.000001000.00000 128 D48 -0.00604 -0.03348 0.000001000.00000 129 D49 -0.00230 -0.09836 0.000001000.00000 130 D50 -0.00418 0.05929 0.000001000.00000 131 D51 -0.09931 0.12737 0.000001000.00000 132 D52 0.05373 0.00109 0.000001000.00000 133 D53 -0.00772 0.03926 0.000001000.00000 134 D54 -0.10285 0.10734 0.000001000.00000 135 D55 0.05020 -0.01894 0.000001000.00000 136 D56 -0.00203 0.03153 0.000001000.00000 137 D57 -0.09716 0.09961 0.000001000.00000 138 D58 0.05589 -0.02667 0.000001000.00000 139 D59 -0.04416 -0.01525 0.000001000.00000 140 D60 -0.04678 -0.04432 0.000001000.00000 141 D61 -0.04179 -0.02902 0.000001000.00000 142 D62 -0.04258 0.00403 0.000001000.00000 143 D63 -0.04520 -0.02504 0.000001000.00000 144 D64 -0.04021 -0.00974 0.000001000.00000 145 D65 -0.05017 0.00984 0.000001000.00000 146 D66 -0.05280 -0.01923 0.000001000.00000 147 D67 -0.04780 -0.00394 0.000001000.00000 148 D68 0.03705 -0.01313 0.000001000.00000 149 D69 0.05632 -0.00884 0.000001000.00000 150 D70 0.13558 -0.12432 0.000001000.00000 151 D71 0.15485 -0.12004 0.000001000.00000 152 D72 -0.02018 0.00364 0.000001000.00000 153 D73 -0.00091 0.00793 0.000001000.00000 154 D74 0.08403 -0.05074 0.000001000.00000 155 D75 0.09149 -0.02683 0.000001000.00000 156 D76 0.08915 -0.02293 0.000001000.00000 157 D77 0.16540 -0.10225 0.000001000.00000 158 D78 0.17286 -0.07834 0.000001000.00000 159 D79 0.17052 -0.07445 0.000001000.00000 160 D80 0.00337 0.02788 0.000001000.00000 161 D81 0.01083 0.05179 0.000001000.00000 162 D82 0.00849 0.05569 0.000001000.00000 163 D83 -0.03819 0.02463 0.000001000.00000 164 D84 -0.05860 0.02051 0.000001000.00000 165 D85 -0.14168 0.11738 0.000001000.00000 166 D86 -0.16209 0.11326 0.000001000.00000 167 D87 0.02386 -0.01260 0.000001000.00000 168 D88 0.00345 -0.01672 0.000001000.00000 169 D89 0.00919 -0.05119 0.000001000.00000 170 D90 -0.04021 -0.04608 0.000001000.00000 171 D91 0.02726 -0.07988 0.000001000.00000 172 D92 -0.02214 -0.07477 0.000001000.00000 173 D93 0.01632 -0.05336 0.000001000.00000 174 D94 -0.03308 -0.04826 0.000001000.00000 175 D95 -0.01503 -0.00094 0.000001000.00000 176 D96 0.00239 0.00798 0.000001000.00000 177 D97 -0.03122 -0.00968 0.000001000.00000 178 D98 -0.01381 -0.00076 0.000001000.00000 RFO step: Lambda0=5.458682565D-07 Lambda=-4.26322671D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00350404 RMS(Int)= 0.00001727 Iteration 2 RMS(Cart)= 0.00001540 RMS(Int)= 0.00000829 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81267 0.00054 0.00000 0.00257 0.00258 2.81525 R2 2.66282 0.00016 0.00000 0.00009 0.00008 2.66290 R3 2.30681 -0.00047 0.00000 -0.00053 -0.00053 2.30628 R4 2.66082 0.00059 0.00000 0.00288 0.00289 2.66371 R5 4.08393 -0.00001 0.00000 -0.00262 -0.00261 4.08132 R6 5.12357 -0.00008 0.00000 0.01022 0.01020 5.13377 R7 2.06537 0.00026 0.00000 0.00120 0.00120 2.06657 R8 2.81364 0.00043 0.00000 0.00192 0.00192 2.81557 R9 4.08016 0.00009 0.00000 0.00327 0.00327 4.08342 R10 2.06532 0.00022 0.00000 0.00084 0.00084 2.06616 R11 2.66214 0.00022 0.00000 0.00027 0.00025 2.66239 R12 2.30707 -0.00073 0.00000 -0.00089 -0.00089 2.30618 R13 2.81692 0.00013 0.00000 0.00013 0.00012 2.81705 R14 2.87827 0.00009 0.00000 -0.00030 -0.00030 2.87797 R15 2.12780 -0.00006 0.00000 -0.00030 -0.00030 2.12749 R16 2.12149 -0.00005 0.00000 -0.00007 -0.00007 2.12142 R17 2.63166 0.00071 0.00000 0.00182 0.00182 2.63347 R18 2.08325 0.00002 0.00000 0.00015 0.00015 2.08340 R19 2.81696 0.00008 0.00000 -0.00017 -0.00017 2.81679 R20 2.63078 0.00101 0.00000 0.00300 0.00300 2.63378 R21 2.08319 0.00003 0.00000 0.00018 0.00018 2.08338 R22 2.12808 -0.00012 0.00000 -0.00044 -0.00044 2.12765 R23 2.12201 0.00007 0.00000 -0.00052 -0.00053 2.12148 R24 4.17852 0.00008 0.00000 0.01574 0.01577 4.19430 R25 2.64132 -0.00065 0.00000 -0.00112 -0.00112 2.64021 R26 2.07966 0.00002 0.00000 0.00016 0.00016 2.07981 R27 2.07991 -0.00001 0.00000 0.00000 0.00000 2.07992 A1 1.90212 0.00008 0.00000 0.00146 0.00147 1.90359 A2 2.35213 0.00007 0.00000 -0.00040 -0.00042 2.35171 A3 2.02891 -0.00016 0.00000 -0.00110 -0.00111 2.02780 A4 1.86815 -0.00007 0.00000 -0.00133 -0.00135 1.86681 A5 1.76309 -0.00021 0.00000 -0.00564 -0.00565 1.75744 A6 2.56571 -0.00011 0.00000 -0.00556 -0.00558 2.56012 A7 2.10050 0.00009 0.00000 0.00200 0.00203 2.10253 A8 1.87793 -0.00005 0.00000 -0.00019 -0.00019 1.87774 A9 1.72950 0.00003 0.00000 0.00208 0.00206 1.73156 A10 2.20165 0.00000 0.00000 0.00014 0.00013 2.20177 A11 1.53531 0.00020 0.00000 0.00375 0.00375 1.53906 A12 1.86739 -0.00015 0.00000 -0.00057 -0.00056 1.86683 A13 1.87792 -0.00005 0.00000 -0.00061 -0.00061 1.87732 A14 2.20185 -0.00001 0.00000 0.00033 0.00032 2.20217 A15 1.75928 -0.00015 0.00000 -0.00407 -0.00408 1.75520 A16 2.10035 0.00017 0.00000 0.00091 0.00092 2.10127 A17 1.53991 0.00017 0.00000 0.00290 0.00290 1.54281 A18 1.90236 0.00016 0.00000 0.00122 0.00123 1.90358 A19 2.35098 0.00013 0.00000 0.00038 0.00038 2.35136 A20 2.02976 -0.00029 0.00000 -0.00159 -0.00159 2.02817 A21 1.88449 -0.00002 0.00000 -0.00076 -0.00077 1.88372 A22 1.98145 0.00010 0.00000 0.00012 0.00011 1.98156 A23 1.87698 -0.00009 0.00000 -0.00013 -0.00012 1.87686 A24 1.91995 0.00003 0.00000 0.00049 0.00049 1.92045 A25 1.90543 -0.00009 0.00000 -0.00063 -0.00062 1.90480 A26 1.91728 0.00004 0.00000 0.00066 0.00066 1.91794 A27 1.85823 0.00000 0.00000 -0.00060 -0.00060 1.85763 A28 1.65852 -0.00016 0.00000 -0.00279 -0.00280 1.65572 A29 1.68795 0.00014 0.00000 0.00076 0.00077 1.68872 A30 1.70929 0.00005 0.00000 0.00307 0.00307 1.71236 A31 2.09243 -0.00004 0.00000 0.00094 0.00094 2.09337 A32 2.02883 0.00008 0.00000 -0.00053 -0.00052 2.02831 A33 2.09444 -0.00005 0.00000 -0.00083 -0.00083 2.09361 A34 1.65326 -0.00007 0.00000 0.00179 0.00179 1.65505 A35 1.68594 0.00013 0.00000 0.00243 0.00244 1.68838 A36 1.71123 0.00003 0.00000 0.00184 0.00184 1.71307 A37 2.09504 -0.00001 0.00000 -0.00136 -0.00137 2.09367 A38 2.02902 -0.00001 0.00000 -0.00060 -0.00060 2.02843 A39 2.09371 -0.00001 0.00000 -0.00038 -0.00039 2.09332 A40 1.98207 -0.00007 0.00000 0.00004 0.00003 1.98210 A41 1.90496 -0.00003 0.00000 -0.00058 -0.00059 1.90438 A42 1.91639 0.00016 0.00000 0.00103 0.00103 1.91742 A43 1.87584 0.00001 0.00000 -0.00079 -0.00078 1.87506 A44 1.92142 -0.00002 0.00000 -0.00019 -0.00019 1.92124 A45 1.85861 -0.00006 0.00000 0.00047 0.00047 1.85908 A46 1.37432 -0.00002 0.00000 -0.00364 -0.00363 1.37068 A47 1.74775 0.00008 0.00000 -0.00279 -0.00279 1.74496 A48 2.06251 0.00007 0.00000 0.00016 0.00016 2.06267 A49 2.10787 0.00000 0.00000 -0.00027 -0.00027 2.10759 A50 2.10065 -0.00007 0.00000 -0.00014 -0.00014 2.10051 A51 2.06386 -0.00003 0.00000 -0.00068 -0.00068 2.06318 A52 2.10706 0.00006 0.00000 0.00033 0.00033 2.10739 A53 2.10000 -0.00004 0.00000 0.00019 0.00019 2.10019 D1 0.01443 -0.00018 0.00000 -0.00080 -0.00080 0.01363 D2 -1.94812 -0.00002 0.00000 0.00218 0.00218 -1.94594 D3 -2.44383 0.00019 0.00000 0.00993 0.00989 -2.43394 D4 2.69209 -0.00015 0.00000 0.00066 0.00067 2.69276 D5 -3.11857 -0.00010 0.00000 0.00574 0.00575 -3.11282 D6 1.20207 0.00006 0.00000 0.00872 0.00872 1.21079 D7 0.70636 0.00026 0.00000 0.01646 0.01643 0.72279 D8 -0.44091 -0.00007 0.00000 0.00720 0.00721 -0.43370 D9 -0.02154 0.00024 0.00000 0.00094 0.00093 -0.02061 D10 3.11324 0.00018 0.00000 -0.00424 -0.00425 3.10900 D11 -0.00181 0.00005 0.00000 0.00035 0.00035 -0.00146 D12 -1.87989 0.00031 0.00000 0.00544 0.00545 -1.87444 D13 2.63968 0.00012 0.00000 0.00194 0.00195 2.64163 D14 1.88091 -0.00023 0.00000 -0.00669 -0.00670 1.87421 D15 0.00283 0.00003 0.00000 -0.00160 -0.00160 0.00123 D16 -1.76079 -0.00016 0.00000 -0.00510 -0.00510 -1.76589 D17 2.78412 -0.00018 0.00000 -0.00785 -0.00787 2.77625 D18 -0.85758 -0.00011 0.00000 -0.00626 -0.00627 -0.86386 D19 -2.64482 -0.00001 0.00000 -0.00183 -0.00184 -2.64666 D20 1.76028 0.00025 0.00000 0.00327 0.00327 1.76355 D21 -0.00334 0.00006 0.00000 -0.00023 -0.00024 -0.00357 D22 3.06011 -0.00011 0.00000 -0.00296 -0.00297 3.05713 D23 0.94810 -0.00011 0.00000 -0.00231 -0.00232 0.94579 D24 -1.17433 -0.00013 0.00000 -0.00290 -0.00291 -1.17724 D25 1.10502 0.00007 0.00000 0.00095 0.00094 1.10596 D26 -1.00698 0.00007 0.00000 0.00159 0.00159 -1.00539 D27 -3.12941 0.00004 0.00000 0.00100 0.00100 -3.12841 D28 -1.11921 0.00000 0.00000 -0.00056 -0.00056 -1.11977 D29 3.05197 0.00001 0.00000 0.00009 0.00010 3.05207 D30 0.92954 -0.00002 0.00000 -0.00050 -0.00050 0.92904 D31 1.23036 -0.00023 0.00000 -0.00637 -0.00635 1.22401 D32 -1.25346 0.00013 0.00000 0.00437 0.00437 -1.24909 D33 -0.01137 0.00009 0.00000 0.00022 0.00021 -0.01116 D34 3.11559 0.00012 0.00000 0.00134 0.00134 3.11693 D35 1.94935 -0.00007 0.00000 -0.00230 -0.00230 1.94705 D36 -1.20687 -0.00004 0.00000 -0.00117 -0.00117 -1.20804 D37 -2.68775 0.00008 0.00000 -0.00110 -0.00111 -2.68886 D38 0.43921 0.00012 0.00000 0.00003 0.00003 0.43924 D39 -1.10817 -0.00002 0.00000 0.00043 0.00044 -1.10774 D40 1.00249 -0.00006 0.00000 0.00100 0.00100 1.00349 D41 3.12572 -0.00007 0.00000 0.00101 0.00102 3.12674 D42 -3.06082 0.00023 0.00000 0.00296 0.00295 -3.05787 D43 -0.95016 0.00018 0.00000 0.00353 0.00352 -0.94665 D44 1.17307 0.00017 0.00000 0.00354 0.00353 1.17660 D45 1.11800 0.00003 0.00000 0.00175 0.00175 1.11974 D46 -3.05453 -0.00002 0.00000 0.00231 0.00231 -3.05222 D47 -0.93130 -0.00003 0.00000 0.00233 0.00233 -0.92897 D48 0.02042 -0.00020 0.00000 -0.00072 -0.00072 0.01970 D49 -3.10958 -0.00023 0.00000 -0.00163 -0.00163 -3.11121 D50 1.18668 0.00012 0.00000 0.00572 0.00572 1.19240 D51 -0.57109 0.00006 0.00000 0.00632 0.00632 -0.56477 D52 2.95666 0.00011 0.00000 0.00764 0.00764 2.96430 D53 -2.98666 0.00001 0.00000 0.00492 0.00492 -2.98175 D54 1.53875 -0.00006 0.00000 0.00552 0.00552 1.54427 D55 -1.21668 0.00000 0.00000 0.00684 0.00684 -1.20984 D56 -0.96971 -0.00002 0.00000 0.00439 0.00439 -0.96531 D57 -2.72748 -0.00009 0.00000 0.00499 0.00499 -2.72248 D58 0.80028 -0.00003 0.00000 0.00631 0.00631 0.80659 D59 0.01202 -0.00005 0.00000 -0.00910 -0.00911 0.00291 D60 2.10441 -0.00010 0.00000 -0.01049 -0.01049 2.09392 D61 -2.14752 -0.00010 0.00000 -0.00967 -0.00967 -2.15719 D62 -2.08175 0.00007 0.00000 -0.00858 -0.00858 -2.09033 D63 0.01064 0.00002 0.00000 -0.00997 -0.00996 0.00068 D64 2.04190 0.00002 0.00000 -0.00915 -0.00915 2.03275 D65 2.16986 0.00009 0.00000 -0.00787 -0.00788 2.16199 D66 -2.02093 0.00004 0.00000 -0.00926 -0.00926 -2.03019 D67 0.01033 0.00004 0.00000 -0.00844 -0.00844 0.00188 D68 -1.15090 0.00005 0.00000 0.00118 0.00117 -1.14972 D69 1.82438 0.00002 0.00000 -0.00058 -0.00058 1.82380 D70 0.59011 -0.00006 0.00000 -0.00144 -0.00144 0.58867 D71 -2.71780 -0.00009 0.00000 -0.00319 -0.00319 -2.72099 D72 -2.95220 -0.00009 0.00000 -0.00272 -0.00272 -2.95492 D73 0.02308 -0.00012 0.00000 -0.00447 -0.00447 0.01860 D74 -1.20085 -0.00009 0.00000 0.00434 0.00434 -1.19651 D75 2.97348 -0.00002 0.00000 0.00559 0.00560 2.97908 D76 0.95594 0.00005 0.00000 0.00557 0.00557 0.96151 D77 0.55190 0.00002 0.00000 0.00801 0.00801 0.55991 D78 -1.55695 0.00009 0.00000 0.00927 0.00927 -1.54769 D79 2.70869 0.00017 0.00000 0.00924 0.00923 2.71793 D80 -2.97032 -0.00008 0.00000 0.00143 0.00143 -2.96889 D81 1.20401 -0.00002 0.00000 0.00269 0.00269 1.20670 D82 -0.81353 0.00006 0.00000 0.00266 0.00266 -0.81087 D83 1.15016 -0.00003 0.00000 0.00028 0.00027 1.15044 D84 -1.82432 0.00000 0.00000 0.00133 0.00133 -1.82299 D85 -0.58401 -0.00003 0.00000 -0.00301 -0.00301 -0.58702 D86 2.72469 0.00000 0.00000 -0.00196 -0.00196 2.72273 D87 2.95232 0.00008 0.00000 0.00386 0.00387 2.95619 D88 -0.02216 0.00011 0.00000 0.00492 0.00492 -0.01724 D89 1.47159 -0.00004 0.00000 -0.00100 -0.00100 1.47059 D90 1.61453 -0.00009 0.00000 -0.00394 -0.00393 1.61060 D91 -0.72298 -0.00005 0.00000 -0.00165 -0.00164 -0.72463 D92 -0.58005 -0.00010 0.00000 -0.00459 -0.00457 -0.58462 D93 -2.75136 -0.00002 0.00000 -0.00089 -0.00089 -2.75225 D94 -2.60842 -0.00007 0.00000 -0.00383 -0.00382 -2.61224 D95 0.00020 0.00001 0.00000 -0.00015 -0.00015 0.00004 D96 2.97538 -0.00001 0.00000 -0.00119 -0.00119 2.97419 D97 -2.97580 0.00004 0.00000 0.00161 0.00161 -2.97419 D98 -0.00062 0.00002 0.00000 0.00057 0.00057 -0.00004 Item Value Threshold Converged? Maximum Force 0.001008 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.018518 0.001800 NO RMS Displacement 0.003507 0.001200 NO Predicted change in Energy=-2.101161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.906659 0.144223 -0.444840 2 6 0 0.680583 0.986937 -0.522105 3 6 0 0.150885 1.062726 0.781958 4 6 0 1.049282 0.264966 1.663072 5 8 0 2.086597 -0.285879 0.884944 6 8 0 1.078901 0.012881 2.856766 7 8 0 2.750349 -0.220616 -1.247669 8 6 0 -2.378614 0.673876 -0.160620 9 6 0 -1.634852 -0.152975 0.832042 10 6 0 -0.615297 -0.296087 -1.679267 11 6 0 -1.805010 0.595147 -1.569227 12 1 0 -3.443885 0.309920 -0.175031 13 1 0 -2.412977 1.743473 0.178540 14 1 0 -2.592853 0.193645 -2.266187 15 1 0 -1.550024 1.625331 -1.935317 16 6 0 -1.033040 -1.344840 0.432877 17 6 0 -0.508269 -1.418422 -0.859870 18 1 0 -0.063527 -0.256448 -2.632909 19 1 0 -1.899246 0.002526 1.891000 20 1 0 0.110310 -2.277698 -1.160575 21 1 0 -0.832245 -2.145377 1.160971 22 1 0 -0.436585 1.888207 1.192938 23 1 0 0.575249 1.742023 -1.306116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489765 0.000000 3 C 2.330543 1.409576 0.000000 4 C 2.278809 2.330704 1.489934 0.000000 5 O 1.409146 2.361508 2.361424 1.408877 0.000000 6 O 3.406323 3.538956 2.503641 1.220380 2.234455 7 O 1.220432 2.503709 3.538865 3.406147 2.234473 8 C 4.327225 3.096347 2.727273 3.904297 4.685343 9 C 3.776381 2.914507 2.160855 2.840750 3.724197 10 C 2.842173 2.159741 2.913938 3.775823 3.724986 11 C 3.904365 2.725461 3.093901 4.324785 4.684418 12 H 5.359904 4.194049 3.795380 4.854811 5.662575 13 H 4.648168 3.260884 2.720462 4.046858 4.986326 14 H 4.854417 3.792957 4.192206 5.358108 5.661875 15 H 4.045227 2.716676 3.254719 4.642779 4.983133 16 C 3.410210 3.047241 2.705533 2.905327 3.325342 17 C 2.906198 2.704294 3.047323 3.409545 3.325712 18 H 2.971500 2.560312 3.667084 4.468296 4.123007 19 H 4.467789 3.667104 2.560670 2.968946 4.120955 20 H 3.099168 3.375011 3.864391 3.914050 3.472348 21 H 3.914396 3.864296 3.376702 3.098710 3.471824 22 H 3.348820 2.236453 1.093363 2.250275 3.344840 23 H 2.251092 1.093583 2.236422 3.349998 3.346238 6 7 8 9 10 6 O 0.000000 7 O 4.437865 0.000000 8 C 4.636371 5.318651 0.000000 9 C 3.389908 4.853840 1.490718 0.000000 10 C 4.851944 3.394045 2.521191 2.714156 0.000000 11 C 5.314639 4.638983 1.522955 2.520859 1.490579 12 H 5.453037 6.308768 1.125821 2.121572 3.260503 13 H 4.728748 5.705405 1.122608 2.151525 3.292857 14 H 6.305482 5.455163 2.170238 3.261431 2.120151 15 H 5.698711 4.730073 2.177470 3.290569 2.152004 16 C 3.489834 4.289773 2.497602 1.393575 2.394900 17 C 4.287321 3.493382 2.892205 2.394391 1.393737 18 H 5.613751 3.136569 3.512455 3.806002 1.102476 19 H 3.130842 5.614247 2.211254 1.102486 3.805851 20 H 4.724823 3.347981 3.988288 3.395668 2.173092 21 H 3.344589 4.726652 3.476498 2.173024 3.396159 22 H 2.929483 4.534341 2.660488 2.394268 3.612844 23 H 4.535767 2.930261 3.343412 3.612102 2.389672 11 12 13 14 15 11 C 0.000000 12 H 2.170495 0.000000 13 H 2.177835 1.800793 0.000000 14 H 1.125902 2.260688 2.900175 0.000000 15 H 1.122639 2.900969 2.286271 1.801858 0.000000 16 C 2.892733 2.986629 3.392136 3.476334 3.833735 17 C 2.497836 3.474768 3.834552 2.986968 3.392089 18 H 2.211198 4.217672 4.174188 2.595104 2.497479 19 H 3.511872 2.597861 2.495463 4.218983 4.170869 20 H 3.476879 4.505482 4.932547 3.825834 4.311679 21 H 3.988825 3.825447 4.311268 4.507347 4.931576 22 H 3.342776 3.661445 2.226225 4.414361 3.330891 23 H 2.655218 4.414035 3.336720 3.654598 2.219526 16 17 18 19 20 16 C 0.000000 17 C 1.397138 0.000000 18 H 3.394642 2.166020 0.000000 19 H 2.166063 3.394288 4.889036 0.000000 20 H 2.171765 1.100645 2.506679 4.306953 0.000000 21 H 1.100591 2.171917 4.307262 2.506974 2.509083 22 H 3.374322 3.892680 4.401798 2.486455 4.815899 23 H 3.890940 3.370691 2.482398 4.401195 4.049137 21 22 23 21 H 0.000000 22 H 4.053069 0.000000 23 H 4.814503 2.700083 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 1.473743 -1.138489 -0.239421 2 6 0 0.278061 -0.705869 -1.015684 3 6 0 0.276947 0.703705 -1.017513 4 6 0 1.470934 1.140318 -0.240553 5 8 0 2.158196 0.002157 0.225490 6 8 0 1.958196 2.220737 0.050304 7 8 0 1.965455 -2.217122 0.050793 8 6 0 -2.404509 0.759848 -0.522884 9 6 0 -1.310432 1.356179 0.295422 10 6 0 -1.308872 -1.357977 0.296139 11 6 0 -2.402093 -0.763104 -0.524117 12 1 0 -3.381872 1.127036 -0.101685 13 1 0 -2.348975 1.142720 -1.576722 14 1 0 -3.378785 -1.133649 -0.104088 15 1 0 -2.343348 -1.143543 -1.578695 16 6 0 -0.858874 0.698497 1.438051 17 6 0 -0.858134 -0.698641 1.438336 18 1 0 -1.159531 -2.445466 0.193585 19 1 0 -1.161531 2.443569 0.191074 20 1 0 -0.366546 -1.254048 2.251529 21 1 0 -0.368027 1.255035 2.250845 22 1 0 -0.142973 1.347728 -1.794910 23 1 0 -0.143819 -1.352351 -1.790282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584791 0.8535323 0.6482934 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 468.3098575621 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000480 -0.000421 -0.000330 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514827281229E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000498001 0.000107702 0.000152070 2 6 -0.000201877 -0.000077587 0.000077948 3 6 0.000019469 -0.000340756 -0.000114285 4 6 -0.000430028 0.000163095 -0.000606289 5 8 -0.000169419 0.000597695 -0.000241994 6 8 -0.000144504 -0.000209413 0.000346562 7 8 -0.000032723 -0.000242164 -0.000257600 8 6 0.000314792 0.000082380 0.000073588 9 6 0.000441239 0.000086680 0.000145838 10 6 0.000564047 -0.000167736 0.000462476 11 6 -0.000025250 -0.000050970 0.000092324 12 1 -0.000056676 -0.000119982 -0.000008335 13 1 -0.000080536 -0.000050703 0.000003903 14 1 -0.000106847 0.000058696 -0.000049541 15 1 -0.000091466 -0.000146955 -0.000141037 16 6 0.000077670 0.000108093 -0.000509296 17 6 -0.000282261 0.000130601 0.000249226 18 1 -0.000015416 -0.000005646 0.000062116 19 1 0.000035142 -0.000030997 -0.000061076 20 1 -0.000031887 0.000066796 -0.000024119 21 1 0.000003370 0.000052266 0.000002106 22 1 0.000319829 -0.000040434 -0.000163995 23 1 0.000391336 0.000029339 0.000509413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606289 RMS 0.000234657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000680595 RMS 0.000137055 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04357 0.00073 0.00955 0.01043 0.01555 Eigenvalues --- 0.01831 0.01949 0.02046 0.02271 0.02682 Eigenvalues --- 0.03011 0.03158 0.03418 0.03548 0.03700 Eigenvalues --- 0.03898 0.04209 0.04518 0.04977 0.05219 Eigenvalues --- 0.05333 0.05743 0.06295 0.06708 0.07195 Eigenvalues --- 0.07373 0.07469 0.08575 0.08712 0.09565 Eigenvalues --- 0.10270 0.10689 0.12585 0.13854 0.15659 Eigenvalues --- 0.15884 0.17814 0.21170 0.24705 0.24987 Eigenvalues --- 0.25250 0.27501 0.28811 0.29220 0.30419 Eigenvalues --- 0.31186 0.31298 0.31433 0.31444 0.32565 Eigenvalues --- 0.32676 0.32713 0.33106 0.33872 0.34046 Eigenvalues --- 0.34070 0.36664 0.37730 0.39275 0.41804 Eigenvalues --- 0.45520 0.96226 0.966661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D13 D77 D85 1 0.55518 0.52312 0.12997 -0.12528 0.12447 R25 D70 D86 A46 D19 1 0.12094 -0.11909 0.11812 0.11427 -0.11255 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00661 0.01916 -0.00043 -0.04357 2 R2 -0.00255 0.01594 0.00018 0.00073 3 R3 0.00049 -0.00151 0.00003 0.00955 4 R4 0.05713 -0.10717 0.00001 0.01043 5 R5 -0.33134 0.55518 0.00004 0.01555 6 R6 0.14515 0.03857 -0.00018 0.01831 7 R7 0.00198 -0.00405 0.00002 0.01949 8 R8 0.00536 0.02711 0.00009 0.02046 9 R9 -0.37446 0.52312 0.00005 0.02271 10 R10 0.01083 -0.00094 0.00030 0.02682 11 R11 -0.00327 0.01604 0.00010 0.03011 12 R12 0.00050 -0.00043 0.00000 0.03158 13 R13 0.02040 0.00104 0.00005 0.03418 14 R14 0.00642 0.01012 0.00002 0.03548 15 R15 -0.00241 0.00408 -0.00006 0.03700 16 R16 -0.00135 -0.00091 -0.00021 0.03898 17 R17 0.04934 -0.09866 -0.00002 0.04209 18 R18 0.00620 -0.00087 -0.00022 0.04518 19 R19 0.01955 -0.00308 -0.00027 0.04977 20 R20 0.04904 -0.09649 -0.00004 0.05219 21 R21 0.00619 -0.00033 -0.00005 0.05333 22 R22 -0.00196 0.00141 -0.00041 0.05743 23 R23 0.00770 0.00357 -0.00002 0.06295 24 R24 0.16883 -0.03652 0.00002 0.06708 25 R25 -0.03026 0.12094 0.00003 0.07195 26 R26 -0.00237 0.00240 0.00003 0.07373 27 R27 -0.00237 0.00226 0.00012 0.07469 28 A1 0.00780 -0.02148 0.00004 0.08575 29 A2 -0.00526 0.01108 0.00002 0.08712 30 A3 -0.00260 0.01090 0.00023 0.09565 31 A4 -0.01234 0.02796 -0.00002 0.10270 32 A5 0.09607 -0.02079 -0.00004 0.10689 33 A6 0.06894 -0.06230 -0.00036 0.12585 34 A7 -0.01686 -0.00734 0.00006 0.13854 35 A8 0.02031 -0.03409 -0.00001 0.15659 36 A9 0.01439 0.00271 -0.00003 0.15884 37 A10 -0.05426 0.04280 0.00016 0.17814 38 A11 0.05321 -0.07045 -0.00070 0.21170 39 A12 -0.00798 0.01460 -0.00007 0.24705 40 A13 0.00383 0.00464 0.00004 0.24987 41 A14 -0.04825 0.03447 0.00026 0.25250 42 A15 0.09975 -0.01950 -0.00017 0.27501 43 A16 -0.02421 0.00735 0.00004 0.28811 44 A17 0.05853 -0.09212 -0.00027 0.29220 45 A18 0.00586 -0.01689 0.00002 0.30419 46 A19 -0.00422 0.00779 -0.00021 0.31186 47 A20 -0.00170 0.00992 0.00010 0.31298 48 A21 0.00679 -0.00317 -0.00007 0.31433 49 A22 -0.00793 0.01813 0.00006 0.31444 50 A23 0.00320 -0.01662 -0.00038 0.32565 51 A24 -0.00285 0.00463 -0.00004 0.32676 52 A25 -0.00062 -0.01656 -0.00016 0.32713 53 A26 0.00437 0.00834 -0.00022 0.33106 54 A27 0.00461 0.00011 -0.00063 0.33872 55 A28 0.06278 -0.08461 0.00002 0.34046 56 A29 0.05581 -0.01512 -0.00014 0.34070 57 A30 0.02219 -0.01644 -0.00010 0.36664 58 A31 -0.03959 0.02603 0.00016 0.37730 59 A32 -0.00009 0.00186 -0.00008 0.39275 60 A33 -0.01539 0.01697 -0.00040 0.41804 61 A34 0.07613 -0.08575 -0.00080 0.45520 62 A35 0.03635 -0.01118 -0.00006 0.96226 63 A36 0.03681 -0.03640 0.00042 0.96666 64 A37 -0.03907 0.03109 0.000001000.00000 65 A38 -0.00317 -0.00191 0.000001000.00000 66 A39 -0.01577 0.02219 0.000001000.00000 67 A40 -0.02471 0.01847 0.000001000.00000 68 A41 0.00070 -0.01496 0.000001000.00000 69 A42 0.01643 0.01656 0.000001000.00000 70 A43 0.01028 -0.02334 0.000001000.00000 71 A44 0.00220 -0.00885 0.000001000.00000 72 A45 -0.00394 0.01069 0.000001000.00000 73 A46 -0.11143 0.11427 0.000001000.00000 74 A47 -0.10466 0.09941 0.000001000.00000 75 A48 -0.01678 0.01767 0.000001000.00000 76 A49 -0.00557 0.01623 0.000001000.00000 77 A50 0.02490 -0.03204 0.000001000.00000 78 A51 -0.01695 0.01470 0.000001000.00000 79 A52 -0.00492 0.01906 0.000001000.00000 80 A53 0.02458 -0.03234 0.000001000.00000 81 D1 -0.00311 -0.03807 0.000001000.00000 82 D2 -0.06041 -0.00145 0.000001000.00000 83 D3 -0.17045 0.02082 0.000001000.00000 84 D4 -0.17746 0.09617 0.000001000.00000 85 D5 0.00173 -0.08209 0.000001000.00000 86 D6 -0.05557 -0.04547 0.000001000.00000 87 D7 -0.16561 -0.02320 0.000001000.00000 88 D8 -0.17261 0.05215 0.000001000.00000 89 D9 0.00564 0.04721 0.000001000.00000 90 D10 0.00176 0.08212 0.000001000.00000 91 D11 -0.00070 0.01401 0.000001000.00000 92 D12 -0.11152 0.02786 0.000001000.00000 93 D13 -0.16954 0.12997 0.000001000.00000 94 D14 0.11108 -0.01179 0.000001000.00000 95 D15 0.00026 0.00205 0.000001000.00000 96 D16 -0.05776 0.10416 0.000001000.00000 97 D17 0.11495 -0.04920 0.000001000.00000 98 D18 -0.05389 0.06675 0.000001000.00000 99 D19 0.17262 -0.11255 0.000001000.00000 100 D20 0.06179 -0.09871 0.000001000.00000 101 D21 0.00378 0.00340 0.000001000.00000 102 D22 0.01965 0.02875 0.000001000.00000 103 D23 0.03903 0.01507 0.000001000.00000 104 D24 0.03824 0.00305 0.000001000.00000 105 D25 -0.01354 0.01792 0.000001000.00000 106 D26 0.00584 0.00423 0.000001000.00000 107 D27 0.00505 -0.00778 0.000001000.00000 108 D28 0.02034 0.00556 0.000001000.00000 109 D29 0.03973 -0.00813 0.000001000.00000 110 D30 0.03894 -0.02014 0.000001000.00000 111 D31 0.17630 -0.01679 0.000001000.00000 112 D32 0.02228 0.03271 0.000001000.00000 113 D33 0.00431 0.01431 0.000001000.00000 114 D34 -0.00061 0.09512 0.000001000.00000 115 D35 0.04635 0.01625 0.000001000.00000 116 D36 0.04143 0.09705 0.000001000.00000 117 D37 0.17004 -0.10271 0.000001000.00000 118 D38 0.16512 -0.02191 0.000001000.00000 119 D39 0.01232 -0.01759 0.000001000.00000 120 D40 -0.00672 -0.00959 0.000001000.00000 121 D41 -0.00419 0.00061 0.000001000.00000 122 D42 -0.02157 -0.02705 0.000001000.00000 123 D43 -0.04061 -0.01905 0.000001000.00000 124 D44 -0.03808 -0.00885 0.000001000.00000 125 D45 -0.01636 -0.01458 0.000001000.00000 126 D46 -0.03540 -0.00659 0.000001000.00000 127 D47 -0.03287 0.00361 0.000001000.00000 128 D48 -0.00612 -0.03832 0.000001000.00000 129 D49 -0.00219 -0.10234 0.000001000.00000 130 D50 -0.00457 0.04236 0.000001000.00000 131 D51 -0.09996 0.10592 0.000001000.00000 132 D52 0.05313 -0.01986 0.000001000.00000 133 D53 -0.00810 0.02134 0.000001000.00000 134 D54 -0.10349 0.08490 0.000001000.00000 135 D55 0.04960 -0.04088 0.000001000.00000 136 D56 -0.00234 0.01468 0.000001000.00000 137 D57 -0.09774 0.07824 0.000001000.00000 138 D58 0.05535 -0.04754 0.000001000.00000 139 D59 -0.04320 0.01291 0.000001000.00000 140 D60 -0.04570 -0.01523 0.000001000.00000 141 D61 -0.04073 -0.00159 0.000001000.00000 142 D62 -0.04166 0.03384 0.000001000.00000 143 D63 -0.04416 0.00570 0.000001000.00000 144 D64 -0.03920 0.01935 0.000001000.00000 145 D65 -0.04933 0.03851 0.000001000.00000 146 D66 -0.05184 0.01037 0.000001000.00000 147 D67 -0.04687 0.02402 0.000001000.00000 148 D68 0.03695 -0.01626 0.000001000.00000 149 D69 0.05647 -0.00691 0.000001000.00000 150 D70 0.13578 -0.11909 0.000001000.00000 151 D71 0.15530 -0.10974 0.000001000.00000 152 D72 -0.01995 0.00817 0.000001000.00000 153 D73 -0.00043 0.01752 0.000001000.00000 154 D74 0.08369 -0.06658 0.000001000.00000 155 D75 0.09112 -0.04310 0.000001000.00000 156 D76 0.08892 -0.03817 0.000001000.00000 157 D77 0.16451 -0.12528 0.000001000.00000 158 D78 0.17194 -0.10180 0.000001000.00000 159 D79 0.16974 -0.09688 0.000001000.00000 160 D80 0.00310 0.01950 0.000001000.00000 161 D81 0.01052 0.04299 0.000001000.00000 162 D82 0.00833 0.04791 0.000001000.00000 163 D83 -0.03840 0.02375 0.000001000.00000 164 D84 -0.05898 0.01739 0.000001000.00000 165 D85 -0.14132 0.12447 0.000001000.00000 166 D86 -0.16190 0.11812 0.000001000.00000 167 D87 0.02360 -0.02049 0.000001000.00000 168 D88 0.00302 -0.02684 0.000001000.00000 169 D89 0.00929 -0.04697 0.000001000.00000 170 D90 -0.03974 -0.03352 0.000001000.00000 171 D91 0.02765 -0.07608 0.000001000.00000 172 D92 -0.02138 -0.06264 0.000001000.00000 173 D93 0.01657 -0.04992 0.000001000.00000 174 D94 -0.03246 -0.03648 0.000001000.00000 175 D95 -0.01498 0.00008 0.000001000.00000 176 D96 0.00259 0.01152 0.000001000.00000 177 D97 -0.03139 -0.01403 0.000001000.00000 178 D98 -0.01382 -0.00259 0.000001000.00000 RFO step: Lambda0=4.310521022D-06 Lambda=-6.30997322D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01562296 RMS(Int)= 0.00023729 Iteration 2 RMS(Cart)= 0.00022833 RMS(Int)= 0.00010981 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81525 -0.00064 0.00000 -0.00510 -0.00503 2.81022 R2 2.66290 -0.00031 0.00000 -0.00235 -0.00240 2.66050 R3 2.30628 0.00022 0.00000 0.00107 0.00107 2.30736 R4 2.66371 -0.00044 0.00000 -0.00541 -0.00536 2.65835 R5 4.08132 -0.00038 0.00000 0.00050 0.00064 4.08196 R6 5.13377 -0.00013 0.00000 0.05622 0.05597 5.18975 R7 2.06657 -0.00030 0.00000 -0.00405 -0.00400 2.06258 R8 2.81557 -0.00068 0.00000 -0.00737 -0.00739 2.80818 R9 4.08342 -0.00041 0.00000 0.01087 0.01080 4.09423 R10 2.06616 -0.00026 0.00000 -0.00343 -0.00343 2.06273 R11 2.66239 -0.00014 0.00000 -0.00045 -0.00055 2.66184 R12 2.30618 0.00038 0.00000 0.00155 0.00155 2.30773 R13 2.81705 -0.00017 0.00000 -0.00228 -0.00237 2.81468 R14 2.87797 -0.00013 0.00000 -0.00005 -0.00007 2.87790 R15 2.12749 0.00009 0.00000 0.00108 0.00108 2.12857 R16 2.12142 -0.00004 0.00000 0.00006 0.00006 2.12148 R17 2.63347 -0.00014 0.00000 -0.00357 -0.00354 2.62993 R18 2.08340 -0.00007 0.00000 -0.00060 -0.00060 2.08280 R19 2.81679 0.00002 0.00000 0.00009 -0.00001 2.81678 R20 2.63378 -0.00029 0.00000 -0.00426 -0.00422 2.62956 R21 2.08338 -0.00006 0.00000 -0.00071 -0.00071 2.08267 R22 2.12765 0.00008 0.00000 0.00149 0.00149 2.12914 R23 2.12148 0.00003 0.00000 -0.00183 -0.00200 2.11948 R24 4.19430 0.00017 0.00000 0.06812 0.06850 4.26280 R25 2.64021 -0.00044 0.00000 -0.00074 -0.00068 2.63953 R26 2.07981 -0.00004 0.00000 0.00001 0.00001 2.07983 R27 2.07992 -0.00006 0.00000 -0.00058 -0.00058 2.07933 A1 1.90359 -0.00018 0.00000 -0.00159 -0.00149 1.90210 A2 2.35171 0.00000 0.00000 -0.00132 -0.00140 2.35031 A3 2.02780 0.00019 0.00000 0.00274 0.00265 2.03045 A4 1.86681 0.00015 0.00000 -0.00004 -0.00022 1.86659 A5 1.75744 -0.00030 0.00000 -0.02036 -0.02043 1.73701 A6 2.56012 -0.00026 0.00000 -0.02583 -0.02593 2.53419 A7 2.10253 -0.00006 0.00000 0.00467 0.00499 2.10753 A8 1.87774 0.00000 0.00000 0.00137 0.00130 1.87904 A9 1.73156 0.00002 0.00000 0.01013 0.00989 1.74146 A10 2.20177 -0.00007 0.00000 0.00006 -0.00010 2.20168 A11 1.53906 0.00021 0.00000 0.00782 0.00788 1.54695 A12 1.86683 0.00009 0.00000 0.00353 0.00361 1.87044 A13 1.87732 0.00005 0.00000 -0.00094 -0.00095 1.87637 A14 2.20217 -0.00006 0.00000 0.00114 0.00103 2.20320 A15 1.75520 -0.00027 0.00000 -0.01521 -0.01532 1.73988 A16 2.10127 0.00000 0.00000 0.00222 0.00217 2.10343 A17 1.54281 0.00013 0.00000 0.00112 0.00116 1.54397 A18 1.90358 -0.00018 0.00000 -0.00330 -0.00331 1.90027 A19 2.35136 0.00003 0.00000 0.00097 0.00098 2.35234 A20 2.02817 0.00015 0.00000 0.00233 0.00234 2.03051 A21 1.88372 0.00012 0.00000 0.00166 0.00160 1.88533 A22 1.98156 -0.00002 0.00000 0.00008 -0.00020 1.98136 A23 1.87686 -0.00002 0.00000 0.00048 0.00057 1.87743 A24 1.92045 0.00001 0.00000 -0.00036 -0.00028 1.92016 A25 1.90480 0.00001 0.00000 0.00012 0.00019 1.90499 A26 1.91794 0.00003 0.00000 0.00144 0.00154 1.91949 A27 1.85763 0.00000 0.00000 -0.00193 -0.00197 1.85566 A28 1.65572 0.00003 0.00000 -0.01142 -0.01149 1.64424 A29 1.68872 -0.00005 0.00000 -0.00191 -0.00182 1.68690 A30 1.71236 0.00003 0.00000 0.00328 0.00327 1.71563 A31 2.09337 -0.00002 0.00000 0.00500 0.00487 2.09823 A32 2.02831 -0.00002 0.00000 -0.00008 -0.00002 2.02829 A33 2.09361 0.00003 0.00000 -0.00100 -0.00099 2.09262 A34 1.65505 0.00002 0.00000 0.00710 0.00701 1.66206 A35 1.68838 0.00000 0.00000 0.00163 0.00169 1.69007 A36 1.71307 0.00001 0.00000 -0.00144 -0.00142 1.71166 A37 2.09367 0.00001 0.00000 -0.00469 -0.00482 2.08885 A38 2.02843 -0.00003 0.00000 0.00158 0.00168 2.03011 A39 2.09332 0.00001 0.00000 0.00027 0.00028 2.09359 A40 1.98210 -0.00008 0.00000 0.00021 0.00000 1.98210 A41 1.90438 0.00003 0.00000 -0.00022 -0.00024 1.90414 A42 1.91742 0.00004 0.00000 0.00047 0.00059 1.91801 A43 1.87506 0.00004 0.00000 -0.00038 -0.00023 1.87483 A44 1.92124 0.00001 0.00000 0.00021 0.00021 1.92145 A45 1.85908 -0.00004 0.00000 -0.00035 -0.00039 1.85870 A46 1.37068 -0.00008 0.00000 -0.01678 -0.01673 1.35395 A47 1.74496 -0.00009 0.00000 -0.01734 -0.01743 1.72753 A48 2.06267 0.00006 0.00000 0.00291 0.00286 2.06553 A49 2.10759 -0.00006 0.00000 -0.00327 -0.00325 2.10434 A50 2.10051 -0.00001 0.00000 -0.00060 -0.00058 2.09993 A51 2.06318 0.00002 0.00000 -0.00114 -0.00118 2.06200 A52 2.10739 -0.00006 0.00000 -0.00122 -0.00120 2.10619 A53 2.10019 0.00003 0.00000 0.00159 0.00161 2.10179 D1 0.01363 -0.00009 0.00000 -0.00604 -0.00606 0.00757 D2 -1.94594 -0.00002 0.00000 0.00076 0.00079 -1.94516 D3 -2.43394 0.00005 0.00000 0.02389 0.02341 -2.41054 D4 2.69276 -0.00007 0.00000 0.00271 0.00274 2.69549 D5 -3.11282 -0.00013 0.00000 0.00820 0.00828 -3.10455 D6 1.21079 -0.00007 0.00000 0.01500 0.01512 1.22591 D7 0.72279 0.00000 0.00000 0.03813 0.03774 0.76053 D8 -0.43370 -0.00011 0.00000 0.01696 0.01707 -0.41663 D9 -0.02061 0.00012 0.00000 0.01069 0.01068 -0.00993 D10 3.10900 0.00016 0.00000 -0.00061 -0.00073 3.10827 D11 -0.00146 0.00002 0.00000 -0.00083 -0.00079 -0.00225 D12 -1.87444 0.00026 0.00000 0.01523 0.01536 -1.85908 D13 2.64163 0.00008 0.00000 0.01397 0.01410 2.65572 D14 1.87421 -0.00026 0.00000 -0.02328 -0.02339 1.85082 D15 0.00123 -0.00002 0.00000 -0.00721 -0.00724 -0.00601 D16 -1.76589 -0.00020 0.00000 -0.00847 -0.00850 -1.77439 D17 2.77625 -0.00020 0.00000 -0.03013 -0.03038 2.74587 D18 -0.86386 -0.00014 0.00000 -0.01532 -0.01549 -0.87934 D19 -2.64666 -0.00002 0.00000 -0.01181 -0.01194 -2.65860 D20 1.76355 0.00023 0.00000 0.00426 0.00421 1.76776 D21 -0.00357 0.00005 0.00000 0.00299 0.00295 -0.00063 D22 3.05713 0.00007 0.00000 -0.00547 -0.00572 3.05141 D23 0.94579 0.00006 0.00000 -0.00230 -0.00243 0.94336 D24 -1.17724 0.00005 0.00000 -0.00264 -0.00280 -1.18004 D25 1.10596 0.00004 0.00000 0.00261 0.00252 1.10848 D26 -1.00539 0.00003 0.00000 0.00579 0.00581 -0.99958 D27 -3.12841 0.00001 0.00000 0.00544 0.00544 -3.12297 D28 -1.11977 0.00003 0.00000 -0.00066 -0.00064 -1.12042 D29 3.05207 0.00002 0.00000 0.00251 0.00265 3.05472 D30 0.92904 0.00001 0.00000 0.00217 0.00228 0.93132 D31 1.22401 -0.00007 0.00000 -0.01166 -0.01131 1.21270 D32 -1.24909 0.00002 0.00000 0.01806 0.01806 -1.23103 D33 -0.01116 0.00006 0.00000 0.00746 0.00740 -0.00376 D34 3.11693 0.00009 0.00000 0.00727 0.00730 3.12423 D35 1.94705 0.00004 0.00000 0.00142 0.00133 1.94838 D36 -1.20804 0.00007 0.00000 0.00123 0.00123 -1.20681 D37 -2.68886 0.00003 0.00000 -0.00591 -0.00605 -2.69491 D38 0.43924 0.00006 0.00000 -0.00610 -0.00615 0.43309 D39 -1.10774 -0.00004 0.00000 0.00120 0.00133 -1.10641 D40 1.00349 -0.00006 0.00000 0.00382 0.00387 1.00736 D41 3.12674 -0.00003 0.00000 0.00307 0.00315 3.12988 D42 -3.05787 -0.00005 0.00000 0.00395 0.00397 -3.05390 D43 -0.94665 -0.00007 0.00000 0.00656 0.00651 -0.94013 D44 1.17660 -0.00004 0.00000 0.00581 0.00579 1.18239 D45 1.11974 -0.00005 0.00000 0.00265 0.00268 1.12242 D46 -3.05222 -0.00007 0.00000 0.00526 0.00522 -3.04700 D47 -0.92897 -0.00004 0.00000 0.00451 0.00449 -0.92447 D48 0.01970 -0.00011 0.00000 -0.01123 -0.01118 0.00852 D49 -3.11121 -0.00014 0.00000 -0.01108 -0.01110 -3.12231 D50 1.19240 -0.00004 0.00000 0.02806 0.02808 1.22048 D51 -0.56477 0.00000 0.00000 0.03619 0.03623 -0.52854 D52 2.96430 0.00001 0.00000 0.02581 0.02581 2.99011 D53 -2.98175 -0.00005 0.00000 0.02859 0.02859 -2.95316 D54 1.54427 -0.00001 0.00000 0.03673 0.03674 1.58100 D55 -1.20984 -0.00001 0.00000 0.02635 0.02632 -1.18353 D56 -0.96531 -0.00006 0.00000 0.02638 0.02642 -0.93889 D57 -2.72248 -0.00002 0.00000 0.03452 0.03457 -2.68791 D58 0.80659 -0.00002 0.00000 0.02414 0.02415 0.83074 D59 0.00291 0.00000 0.00000 -0.04362 -0.04364 -0.04073 D60 2.09392 0.00002 0.00000 -0.04411 -0.04410 2.04983 D61 -2.15719 0.00002 0.00000 -0.04440 -0.04437 -2.20156 D62 -2.09033 0.00003 0.00000 -0.04436 -0.04436 -2.13469 D63 0.00068 0.00005 0.00000 -0.04486 -0.04482 -0.04414 D64 2.03275 0.00005 0.00000 -0.04514 -0.04509 1.98766 D65 2.16199 0.00001 0.00000 -0.04293 -0.04297 2.11901 D66 -2.03019 0.00003 0.00000 -0.04343 -0.04343 -2.07362 D67 0.00188 0.00003 0.00000 -0.04371 -0.04370 -0.04182 D68 -1.14972 0.00003 0.00000 0.00366 0.00366 -1.14606 D69 1.82380 0.00001 0.00000 -0.00283 -0.00281 1.82100 D70 0.58867 0.00004 0.00000 -0.00982 -0.00990 0.57877 D71 -2.72099 0.00001 0.00000 -0.01631 -0.01637 -2.73736 D72 -2.95492 0.00002 0.00000 0.00123 0.00118 -2.95374 D73 0.01860 -0.00001 0.00000 -0.00527 -0.00529 0.01332 D74 -1.19651 0.00002 0.00000 0.02642 0.02643 -1.17008 D75 2.97908 0.00001 0.00000 0.02682 0.02689 3.00597 D76 0.96151 0.00002 0.00000 0.02734 0.02736 0.98887 D77 0.55991 0.00004 0.00000 0.03169 0.03166 0.59157 D78 -1.54769 0.00002 0.00000 0.03209 0.03212 -1.51557 D79 2.71793 0.00004 0.00000 0.03261 0.03259 2.75052 D80 -2.96889 0.00001 0.00000 0.02406 0.02405 -2.94484 D81 1.20670 -0.00001 0.00000 0.02446 0.02451 1.23122 D82 -0.81087 0.00001 0.00000 0.02498 0.02499 -0.78588 D83 1.15044 -0.00004 0.00000 0.00269 0.00266 1.15310 D84 -1.82299 -0.00001 0.00000 0.00770 0.00764 -1.81535 D85 -0.58702 -0.00006 0.00000 -0.00562 -0.00553 -0.59255 D86 2.72273 -0.00003 0.00000 -0.00060 -0.00055 2.72218 D87 2.95619 -0.00002 0.00000 0.00206 0.00211 2.95829 D88 -0.01724 0.00001 0.00000 0.00708 0.00708 -0.01016 D89 1.47059 -0.00004 0.00000 -0.00904 -0.00907 1.46152 D90 1.61060 -0.00012 0.00000 -0.02240 -0.02219 1.58841 D91 -0.72463 0.00003 0.00000 -0.00979 -0.00964 -0.73427 D92 -0.58462 -0.00005 0.00000 -0.02315 -0.02276 -0.60737 D93 -2.75225 0.00000 0.00000 -0.00925 -0.00926 -2.76151 D94 -2.61224 -0.00008 0.00000 -0.02262 -0.02238 -2.63462 D95 0.00004 0.00002 0.00000 -0.00447 -0.00449 -0.00444 D96 2.97419 -0.00002 0.00000 -0.00974 -0.00973 2.96446 D97 -2.97419 0.00005 0.00000 0.00227 0.00223 -2.97196 D98 -0.00004 0.00001 0.00000 -0.00300 -0.00301 -0.00305 Item Value Threshold Converged? Maximum Force 0.000681 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.078888 0.001800 NO RMS Displacement 0.015648 0.001200 NO Predicted change in Energy=-3.210686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.892545 0.142376 -0.449492 2 6 0 0.679030 0.999237 -0.517660 3 6 0 0.152300 1.068559 0.784899 4 6 0 1.035461 0.253688 1.659128 5 8 0 2.070538 -0.294806 0.876898 6 8 0 1.056331 -0.014327 2.850372 7 8 0 2.734837 -0.218505 -1.256431 8 6 0 -2.366984 0.683762 -0.159157 9 6 0 -1.635387 -0.154585 0.831015 10 6 0 -0.606472 -0.293285 -1.676461 11 6 0 -1.808567 0.581893 -1.572338 12 1 0 -3.441876 0.347069 -0.161474 13 1 0 -2.372836 1.755618 0.174620 14 1 0 -2.598629 0.151899 -2.250819 15 1 0 -1.574635 1.606113 -1.965015 16 6 0 -1.028846 -1.341714 0.431442 17 6 0 -0.496509 -1.413200 -0.857938 18 1 0 -0.051866 -0.250471 -2.627884 19 1 0 -1.903943 -0.003945 1.889299 20 1 0 0.133120 -2.265519 -1.154347 21 1 0 -0.825120 -2.139605 1.161632 22 1 0 -0.434329 1.889774 1.200779 23 1 0 0.574227 1.757512 -1.295695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487103 0.000000 3 C 2.325939 1.406737 0.000000 4 C 2.278874 2.328367 1.486023 0.000000 5 O 1.407878 2.357038 2.355178 1.408586 0.000000 6 O 3.407773 3.537415 2.501219 1.221200 2.236490 7 O 1.221000 2.501004 3.534552 3.407540 2.235667 8 C 4.303601 3.083221 2.717739 3.881721 4.660752 9 C 3.764863 2.916635 2.166572 2.825932 3.708861 10 C 2.817861 2.160081 2.913528 3.757829 3.699463 11 C 3.892581 2.733982 3.104578 4.317243 4.670633 12 H 5.346112 4.187370 3.786064 4.834239 5.645966 13 H 4.602775 3.219511 2.687155 4.009494 4.943784 14 H 4.838958 3.803272 4.198031 5.338976 5.637666 15 H 4.057175 2.746296 3.291397 4.666483 4.997724 16 C 3.393096 3.049211 2.707297 2.883381 3.301610 17 C 2.879970 2.705094 3.046145 3.385420 3.293963 18 H 2.946261 2.559106 3.664507 4.451396 4.097567 19 H 4.461466 3.670364 2.568676 2.959636 4.111697 20 H 3.064369 3.370760 3.857087 3.882817 3.429760 21 H 3.897289 3.864559 3.374848 3.071989 3.445170 22 H 3.345316 2.232858 1.091551 2.246585 3.339408 23 H 2.250041 1.091468 2.231938 3.347417 3.342321 6 7 8 9 10 6 O 0.000000 7 O 4.441273 0.000000 8 C 4.611256 5.295911 0.000000 9 C 3.367911 4.843592 1.489464 0.000000 10 C 4.830626 3.368437 2.521157 2.713916 0.000000 11 C 5.303158 4.624171 1.522920 2.519622 1.490574 12 H 5.425468 6.298460 1.126393 2.121343 3.277919 13 H 4.695907 5.659805 1.122638 2.150246 3.277887 14 H 6.277620 5.438003 2.170619 3.243373 2.120558 15 H 5.721517 4.733167 2.177078 3.304774 2.151352 16 C 3.458489 4.275024 2.498395 1.391699 2.391831 17 C 4.256727 3.468097 2.895552 2.394518 1.391504 18 H 5.594207 3.106062 3.511007 3.805353 1.102101 19 H 3.112393 5.608915 2.209869 1.102170 3.805495 20 H 4.685932 3.312042 3.992391 3.394896 2.170094 21 H 3.302803 4.712849 3.477533 2.169365 3.392857 22 H 2.927256 4.530600 2.653120 2.399723 3.615783 23 H 4.534502 2.928211 3.330973 3.614057 2.396831 11 12 13 14 15 11 C 0.000000 12 H 2.171032 0.000000 13 H 2.178965 1.799950 0.000000 14 H 1.126690 2.261530 2.916445 0.000000 15 H 1.121582 2.885228 2.288562 1.801385 0.000000 16 C 2.885024 3.004372 3.386108 3.448133 3.838043 17 C 2.492440 3.501256 3.824681 2.967922 3.391788 18 H 2.212014 4.234666 4.155156 2.605779 2.491008 19 H 3.512155 2.587300 2.501209 4.200887 4.190043 20 H 3.471688 4.537842 4.920926 3.809017 4.308497 21 H 3.980994 3.844681 4.306086 4.476734 4.936405 22 H 3.359949 3.644313 2.197455 4.429214 3.376834 23 H 2.671389 4.405099 3.293480 3.682021 2.255775 16 17 18 19 20 16 C 0.000000 17 C 1.396780 0.000000 18 H 3.391869 2.163875 0.000000 19 H 2.163508 3.393255 4.888343 0.000000 20 H 2.172166 1.100336 2.503188 4.304430 0.000000 21 H 1.100596 2.171247 4.304321 2.500881 2.509549 22 H 3.374588 3.892534 4.402906 2.493992 4.809894 23 H 3.893334 3.375133 2.489722 4.403208 4.049609 21 22 23 21 H 0.000000 22 H 4.048475 0.000000 23 H 4.814992 2.695749 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 1.462214 -1.138215 -0.240152 2 6 0 0.277688 -0.704761 -1.027865 3 6 0 0.278867 0.701974 -1.029700 4 6 0 1.460091 1.140657 -0.241961 5 8 0 2.145712 0.001791 0.223894 6 8 0 1.940109 2.222651 0.058377 7 8 0 1.952248 -2.218595 0.048786 8 6 0 -2.391772 0.755065 -0.528723 9 6 0 -1.306036 1.356826 0.294419 10 6 0 -1.294262 -1.357053 0.302337 11 6 0 -2.403996 -0.767523 -0.499383 12 1 0 -3.372882 1.140144 -0.131360 13 1 0 -2.316459 1.117691 -1.588509 14 1 0 -3.372753 -1.119717 -0.044521 15 1 0 -2.378902 -1.169626 -1.546106 16 6 0 -0.845584 0.702331 1.433036 17 6 0 -0.836513 -0.694413 1.437086 18 1 0 -1.141909 -2.443832 0.200712 19 1 0 -1.161591 2.444460 0.189695 20 1 0 -0.329899 -1.246000 2.243208 21 1 0 -0.347993 1.263479 2.238535 22 1 0 -0.141582 1.346521 -1.803821 23 1 0 -0.144764 -1.349224 -1.800850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576212 0.8616235 0.6529100 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 468.9447461455 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000964 -0.001297 -0.000247 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) = -0.514238448020E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002808947 0.000710457 -0.001201787 2 6 -0.001043992 0.000362318 -0.000123681 3 6 -0.001304271 0.001320488 0.000064304 4 6 0.000957881 -0.000726193 0.002422598 5 8 0.001333011 -0.001641535 0.000891011 6 8 0.000231388 -0.000004952 -0.001313089 7 8 -0.000705387 -0.000594544 0.000520214 8 6 -0.000891397 0.000034644 -0.000480274 9 6 -0.000729490 -0.000321969 0.000338061 10 6 -0.001348320 -0.000037948 -0.001668208 11 6 -0.000106377 0.000257304 -0.000036413 12 1 0.000213841 -0.000083833 -0.000156275 13 1 -0.000184826 0.000055510 -0.000134007 14 1 0.000272151 0.000118776 0.000183898 15 1 0.000113192 0.000441989 -0.000171910 16 6 -0.000159910 -0.000457713 0.001482730 17 6 0.000841891 -0.000705417 -0.000329031 18 1 0.000166862 0.000232644 -0.000170621 19 1 0.000083330 0.000182450 0.000235899 20 1 0.000028301 -0.000381292 0.000089999 21 1 -0.000061874 -0.000312865 -0.000019911 22 1 -0.000473446 0.000860018 0.000401938 23 1 -0.000041506 0.000691663 -0.000825444 ------------------------------------------------------------------- Cartesian Forces: Max 0.002808947 RMS 0.000793558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002631397 RMS 0.000438403 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03560 0.00113 0.00945 0.01042 0.01531 Eigenvalues --- 0.01776 0.01946 0.02041 0.02260 0.02605 Eigenvalues --- 0.02990 0.03145 0.03426 0.03550 0.03694 Eigenvalues --- 0.03871 0.04227 0.04477 0.04973 0.05206 Eigenvalues --- 0.05333 0.05767 0.06287 0.06759 0.07166 Eigenvalues --- 0.07400 0.07496 0.08559 0.08706 0.09614 Eigenvalues --- 0.10299 0.10744 0.12502 0.13801 0.15635 Eigenvalues --- 0.15876 0.17837 0.21153 0.24686 0.24981 Eigenvalues --- 0.25265 0.27483 0.28877 0.29315 0.30448 Eigenvalues --- 0.31192 0.31299 0.31433 0.31446 0.32574 Eigenvalues --- 0.32676 0.32715 0.33113 0.33942 0.34046 Eigenvalues --- 0.34072 0.36643 0.37736 0.39276 0.41818 Eigenvalues --- 0.45532 0.96226 0.966831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D13 D70 D51 1 0.54130 0.51868 0.14602 -0.12480 0.12367 D85 D19 D71 D86 R4 1 0.12126 -0.12110 -0.12058 0.11984 -0.11432 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00637 0.00682 0.00090 -0.03560 2 R2 -0.00141 0.00996 -0.00020 0.00113 3 R3 0.00038 -0.00050 0.00000 0.00945 4 R4 0.05587 -0.11432 -0.00006 0.01042 5 R5 -0.33189 0.54130 -0.00012 0.01531 6 R6 0.13688 0.05504 0.00041 0.01776 7 R7 0.00284 -0.01073 -0.00005 0.01946 8 R8 0.00612 0.01180 -0.00004 0.02041 9 R9 -0.37600 0.51868 -0.00016 0.02260 10 R10 0.01123 -0.00672 0.00017 0.02605 11 R11 -0.00187 0.01321 0.00000 0.02990 12 R12 0.00034 0.00152 -0.00005 0.03145 13 R13 0.02248 -0.00411 -0.00010 0.03426 14 R14 0.00731 0.00915 0.00016 0.03550 15 R15 -0.00253 0.00569 0.00036 0.03694 16 R16 -0.00137 -0.00159 0.00055 0.03871 17 R17 0.04996 -0.10126 -0.00057 0.04227 18 R18 0.00629 -0.00225 -0.00018 0.04477 19 R19 0.01987 -0.00218 0.00030 0.04973 20 R20 0.04933 -0.10111 0.00001 0.05206 21 R21 0.00630 -0.00161 0.00005 0.05333 22 R22 -0.00213 0.00316 0.00058 0.05767 23 R23 0.01078 0.00128 0.00010 0.06287 24 R24 0.16098 -0.00332 -0.00006 0.06759 25 R25 -0.03058 0.11262 0.00016 0.07166 26 R26 -0.00239 0.00173 0.00014 0.07400 27 R27 -0.00233 0.00069 -0.00001 0.07496 28 A1 0.00621 -0.02543 -0.00011 0.08559 29 A2 -0.00427 0.01014 -0.00021 0.08706 30 A3 -0.00200 0.01589 0.00049 0.09614 31 A4 -0.01013 0.02913 -0.00008 0.10299 32 A5 0.09903 -0.04452 -0.00015 0.10744 33 A6 0.07241 -0.08234 -0.00013 0.12502 34 A7 -0.01796 -0.00399 -0.00017 0.13801 35 A8 0.02112 -0.03390 -0.00004 0.15635 36 A9 0.01484 0.00574 0.00034 0.15876 37 A10 -0.05472 0.04106 -0.00031 0.17837 38 A11 0.05204 -0.05793 0.00134 0.21153 39 A12 -0.00884 0.01856 0.00024 0.24686 40 A13 0.00343 0.00617 -0.00004 0.24981 41 A14 -0.04747 0.03326 -0.00113 0.25265 42 A15 0.10317 -0.04041 0.00066 0.27483 43 A16 -0.02267 0.00907 0.00050 0.28877 44 A17 0.05797 -0.08741 0.00073 0.29315 45 A18 0.00562 -0.02199 0.00002 0.30448 46 A19 -0.00405 0.00888 0.00074 0.31192 47 A20 -0.00163 0.01392 -0.00019 0.31299 48 A21 0.00719 0.00028 0.00014 0.31433 49 A22 -0.00785 0.01753 -0.00031 0.31446 50 A23 0.00335 -0.01811 0.00100 0.32574 51 A24 -0.00308 0.00521 0.00009 0.32676 52 A25 -0.00104 -0.01706 0.00046 0.32715 53 A26 0.00457 0.01144 0.00075 0.33113 54 A27 0.00485 -0.00118 0.00264 0.33942 55 A28 0.06351 -0.09191 -0.00010 0.34046 56 A29 0.05612 -0.01666 0.00084 0.34072 57 A30 0.02204 -0.01473 0.00067 0.36643 58 A31 -0.03918 0.02700 -0.00092 0.37736 59 A32 0.00054 0.00279 0.00008 0.39276 60 A33 -0.01528 0.01653 0.00202 0.41818 61 A34 0.07500 -0.08357 0.00306 0.45532 62 A35 0.03640 -0.00907 0.00025 0.96226 63 A36 0.03798 -0.03764 -0.00137 0.96683 64 A37 -0.03856 0.02953 0.000001000.00000 65 A38 -0.00442 -0.00026 0.000001000.00000 66 A39 -0.01621 0.02192 0.000001000.00000 67 A40 -0.02655 0.01773 0.000001000.00000 68 A41 0.00085 -0.01401 0.000001000.00000 69 A42 0.01822 0.01732 0.000001000.00000 70 A43 0.01105 -0.02213 0.000001000.00000 71 A44 0.00214 -0.00938 0.000001000.00000 72 A45 -0.00471 0.00895 0.000001000.00000 73 A46 -0.10953 0.10453 0.000001000.00000 74 A47 -0.10367 0.09082 0.000001000.00000 75 A48 -0.01695 0.02056 0.000001000.00000 76 A49 -0.00527 0.01308 0.000001000.00000 77 A50 0.02500 -0.03248 0.000001000.00000 78 A51 -0.01715 0.01447 0.000001000.00000 79 A52 -0.00464 0.01674 0.000001000.00000 80 A53 0.02470 -0.03051 0.000001000.00000 81 D1 -0.00223 -0.04265 0.000001000.00000 82 D2 -0.06134 0.00304 0.000001000.00000 83 D3 -0.16846 0.04038 0.000001000.00000 84 D4 -0.17936 0.09948 0.000001000.00000 85 D5 0.00055 -0.06984 0.000001000.00000 86 D6 -0.05856 -0.02414 0.000001000.00000 87 D7 -0.16569 0.01320 0.000001000.00000 88 D8 -0.17658 0.07230 0.000001000.00000 89 D9 0.00476 0.05300 0.000001000.00000 90 D10 0.00248 0.07463 0.000001000.00000 91 D11 -0.00114 0.01554 0.000001000.00000 92 D12 -0.11519 0.05076 0.000001000.00000 93 D13 -0.17256 0.14602 0.000001000.00000 94 D14 0.11482 -0.03627 0.000001000.00000 95 D15 0.00077 -0.00105 0.000001000.00000 96 D16 -0.05660 0.09421 0.000001000.00000 97 D17 0.11917 -0.07307 0.000001000.00000 98 D18 -0.05225 0.05741 0.000001000.00000 99 D19 0.17497 -0.12110 0.000001000.00000 100 D20 0.06092 -0.08588 0.000001000.00000 101 D21 0.00355 0.00939 0.000001000.00000 102 D22 0.02232 0.02372 0.000001000.00000 103 D23 0.04072 0.01135 0.000001000.00000 104 D24 0.04009 -0.00058 0.000001000.00000 105 D25 -0.01338 0.02034 0.000001000.00000 106 D26 0.00503 0.00797 0.000001000.00000 107 D27 0.00439 -0.00396 0.000001000.00000 108 D28 0.02071 0.00591 0.000001000.00000 109 D29 0.03911 -0.00646 0.000001000.00000 110 D30 0.03848 -0.01839 0.000001000.00000 111 D31 0.17467 -0.03222 0.000001000.00000 112 D32 0.02156 0.04001 0.000001000.00000 113 D33 0.00417 0.01633 0.000001000.00000 114 D34 -0.00137 0.09583 0.000001000.00000 115 D35 0.04659 0.01256 0.000001000.00000 116 D36 0.04104 0.09205 0.000001000.00000 117 D37 0.17237 -0.11302 0.000001000.00000 118 D38 0.16683 -0.03353 0.000001000.00000 119 D39 0.01209 -0.01778 0.000001000.00000 120 D40 -0.00759 -0.00947 0.000001000.00000 121 D41 -0.00478 0.00026 0.000001000.00000 122 D42 -0.02127 -0.02353 0.000001000.00000 123 D43 -0.04094 -0.01523 0.000001000.00000 124 D44 -0.03813 -0.00549 0.000001000.00000 125 D45 -0.01604 -0.01395 0.000001000.00000 126 D46 -0.03572 -0.00564 0.000001000.00000 127 D47 -0.03291 0.00409 0.000001000.00000 128 D48 -0.00550 -0.04314 0.000001000.00000 129 D49 -0.00108 -0.10613 0.000001000.00000 130 D50 -0.00657 0.05340 0.000001000.00000 131 D51 -0.10369 0.12367 0.000001000.00000 132 D52 0.05123 -0.01025 0.000001000.00000 133 D53 -0.01048 0.03033 0.000001000.00000 134 D54 -0.10760 0.10061 0.000001000.00000 135 D55 0.04732 -0.03332 0.000001000.00000 136 D56 -0.00448 0.02164 0.000001000.00000 137 D57 -0.10160 0.09191 0.000001000.00000 138 D58 0.05332 -0.04201 0.000001000.00000 139 D59 -0.03841 -0.00723 0.000001000.00000 140 D60 -0.04101 -0.03364 0.000001000.00000 141 D61 -0.03588 -0.02112 0.000001000.00000 142 D62 -0.03682 0.01634 0.000001000.00000 143 D63 -0.03942 -0.01007 0.000001000.00000 144 D64 -0.03429 0.00245 0.000001000.00000 145 D65 -0.04466 0.02112 0.000001000.00000 146 D66 -0.04726 -0.00529 0.000001000.00000 147 D67 -0.04213 0.00723 0.000001000.00000 148 D68 0.03668 -0.01223 0.000001000.00000 149 D69 0.05711 -0.00801 0.000001000.00000 150 D70 0.13729 -0.12480 0.000001000.00000 151 D71 0.15772 -0.12058 0.000001000.00000 152 D72 -0.02020 0.01123 0.000001000.00000 153 D73 0.00023 0.01545 0.000001000.00000 154 D74 0.08149 -0.05643 0.000001000.00000 155 D75 0.08933 -0.03453 0.000001000.00000 156 D76 0.08766 -0.02794 0.000001000.00000 157 D77 0.16106 -0.11103 0.000001000.00000 158 D78 0.16890 -0.08912 0.000001000.00000 159 D79 0.16723 -0.08254 0.000001000.00000 160 D80 0.00004 0.03004 0.000001000.00000 161 D81 0.00788 0.05195 0.000001000.00000 162 D82 0.00621 0.05853 0.000001000.00000 163 D83 -0.03941 0.02441 0.000001000.00000 164 D84 -0.06077 0.02299 0.000001000.00000 165 D85 -0.14060 0.12126 0.000001000.00000 166 D86 -0.16196 0.11984 0.000001000.00000 167 D87 0.02391 -0.02005 0.000001000.00000 168 D88 0.00255 -0.02147 0.000001000.00000 169 D89 0.01007 -0.05128 0.000001000.00000 170 D90 -0.03684 -0.04526 0.000001000.00000 171 D91 0.02955 -0.07965 0.000001000.00000 172 D92 -0.01735 -0.07362 0.000001000.00000 173 D93 0.01802 -0.05369 0.000001000.00000 174 D94 -0.02889 -0.04766 0.000001000.00000 175 D95 -0.01439 -0.00139 0.000001000.00000 176 D96 0.00391 0.00489 0.000001000.00000 177 D97 -0.03165 -0.01030 0.000001000.00000 178 D98 -0.01335 -0.00402 0.000001000.00000 RFO step: Lambda0=2.298434493D-05 Lambda=-1.62490140D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01079004 RMS(Int)= 0.00010893 Iteration 2 RMS(Cart)= 0.00010999 RMS(Int)= 0.00004599 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81022 0.00248 0.00000 0.00426 0.00429 2.81451 R2 2.66050 0.00134 0.00000 0.00183 0.00182 2.66232 R3 2.30736 -0.00065 0.00000 -0.00079 -0.00079 2.30657 R4 2.65835 0.00134 0.00000 0.00409 0.00410 2.66245 R5 4.08196 0.00100 0.00000 -0.00005 0.00001 4.08198 R6 5.18975 0.00039 0.00000 -0.03918 -0.03929 5.15046 R7 2.06258 0.00098 0.00000 0.00297 0.00299 2.06556 R8 2.80818 0.00263 0.00000 0.00604 0.00603 2.81421 R9 4.09423 0.00106 0.00000 -0.00806 -0.00809 4.08614 R10 2.06273 0.00105 0.00000 0.00267 0.00267 2.06540 R11 2.66184 0.00111 0.00000 0.00062 0.00058 2.66242 R12 2.30773 -0.00128 0.00000 -0.00119 -0.00119 2.30654 R13 2.81468 0.00105 0.00000 0.00213 0.00210 2.81678 R14 2.87790 0.00038 0.00000 -0.00008 -0.00008 2.87782 R15 2.12857 -0.00018 0.00000 -0.00071 -0.00071 2.12787 R16 2.12148 0.00001 0.00000 -0.00015 -0.00015 2.12133 R17 2.62993 0.00067 0.00000 0.00288 0.00289 2.63282 R18 2.08280 0.00023 0.00000 0.00047 0.00047 2.08327 R19 2.81678 0.00017 0.00000 0.00015 0.00011 2.81688 R20 2.62956 0.00143 0.00000 0.00354 0.00356 2.63312 R21 2.08267 0.00024 0.00000 0.00055 0.00055 2.08322 R22 2.12914 -0.00035 0.00000 -0.00115 -0.00115 2.12799 R23 2.11948 0.00033 0.00000 0.00143 0.00137 2.12085 R24 4.26280 -0.00003 0.00000 -0.04424 -0.04409 4.21871 R25 2.63953 0.00122 0.00000 0.00033 0.00036 2.63989 R26 2.07983 0.00020 0.00000 0.00005 0.00005 2.07988 R27 2.07933 0.00029 0.00000 0.00048 0.00048 2.07981 A1 1.90210 0.00033 0.00000 0.00128 0.00131 1.90341 A2 2.35031 0.00024 0.00000 0.00117 0.00112 2.35143 A3 2.03045 -0.00057 0.00000 -0.00213 -0.00219 2.02826 A4 1.86659 -0.00013 0.00000 0.00020 0.00015 1.86673 A5 1.73701 0.00021 0.00000 0.01258 0.01255 1.74955 A6 2.53419 0.00018 0.00000 0.01681 0.01677 2.55096 A7 2.10753 0.00004 0.00000 -0.00376 -0.00365 2.10388 A8 1.87904 0.00002 0.00000 -0.00127 -0.00129 1.87775 A9 1.74146 0.00003 0.00000 -0.00672 -0.00682 1.73464 A10 2.20168 0.00006 0.00000 0.00003 -0.00005 2.20163 A11 1.54695 -0.00012 0.00000 -0.00319 -0.00316 1.54378 A12 1.87044 -0.00036 0.00000 -0.00291 -0.00288 1.86757 A13 1.87637 -0.00008 0.00000 0.00102 0.00101 1.87738 A14 2.20320 0.00000 0.00000 -0.00100 -0.00105 2.20215 A15 1.73988 0.00024 0.00000 0.00922 0.00919 1.74907 A16 2.10343 0.00030 0.00000 -0.00119 -0.00122 2.10221 A17 1.54397 0.00003 0.00000 0.00094 0.00096 1.54493 A18 1.90027 0.00047 0.00000 0.00274 0.00273 1.90300 A19 2.35234 0.00020 0.00000 -0.00052 -0.00052 2.35181 A20 2.03051 -0.00067 0.00000 -0.00221 -0.00221 2.02830 A21 1.88533 -0.00031 0.00000 -0.00137 -0.00138 1.88395 A22 1.98136 0.00012 0.00000 0.00043 0.00028 1.98164 A23 1.87743 0.00004 0.00000 -0.00063 -0.00058 1.87684 A24 1.92016 0.00005 0.00000 0.00051 0.00056 1.92072 A25 1.90499 -0.00008 0.00000 -0.00047 -0.00043 1.90456 A26 1.91949 -0.00016 0.00000 -0.00114 -0.00109 1.91840 A27 1.85566 0.00002 0.00000 0.00138 0.00136 1.85702 A28 1.64424 -0.00014 0.00000 0.00871 0.00868 1.65292 A29 1.68690 0.00019 0.00000 0.00137 0.00141 1.68832 A30 1.71563 -0.00005 0.00000 -0.00201 -0.00202 1.71361 A31 2.09823 -0.00005 0.00000 -0.00377 -0.00384 2.09439 A32 2.02829 0.00021 0.00000 0.00009 0.00012 2.02841 A33 2.09262 -0.00016 0.00000 0.00062 0.00062 2.09324 A34 1.66206 -0.00010 0.00000 -0.00477 -0.00482 1.65725 A35 1.69007 0.00002 0.00000 -0.00083 -0.00080 1.68927 A36 1.71166 -0.00006 0.00000 0.00085 0.00087 1.71252 A37 2.08885 0.00000 0.00000 0.00327 0.00321 2.09206 A38 2.03011 0.00001 0.00000 -0.00135 -0.00131 2.02880 A39 2.09359 0.00005 0.00000 -0.00004 -0.00004 2.09356 A40 1.98210 0.00020 0.00000 0.00012 0.00001 1.98211 A41 1.90414 -0.00012 0.00000 -0.00011 -0.00011 1.90402 A42 1.91801 0.00001 0.00000 -0.00014 -0.00006 1.91795 A43 1.87483 -0.00011 0.00000 0.00026 0.00033 1.87516 A44 1.92145 -0.00007 0.00000 -0.00042 -0.00042 1.92103 A45 1.85870 0.00007 0.00000 0.00031 0.00029 1.85898 A46 1.35395 0.00014 0.00000 0.01207 0.01209 1.36603 A47 1.72753 0.00030 0.00000 0.01315 0.01312 1.74065 A48 2.06553 -0.00013 0.00000 -0.00203 -0.00205 2.06347 A49 2.10434 0.00023 0.00000 0.00234 0.00235 2.10669 A50 2.09993 -0.00008 0.00000 0.00035 0.00037 2.10030 A51 2.06200 -0.00009 0.00000 0.00083 0.00081 2.06282 A52 2.10619 0.00031 0.00000 0.00097 0.00098 2.10717 A53 2.10179 -0.00020 0.00000 -0.00126 -0.00125 2.10054 D1 0.00757 0.00014 0.00000 0.00270 0.00269 0.01026 D2 -1.94516 0.00008 0.00000 -0.00096 -0.00096 -1.94611 D3 -2.41054 0.00002 0.00000 -0.01461 -0.01478 -2.42532 D4 2.69549 0.00009 0.00000 -0.00405 -0.00404 2.69146 D5 -3.10455 -0.00023 0.00000 -0.01175 -0.01173 -3.11627 D6 1.22591 -0.00029 0.00000 -0.01541 -0.01537 1.21054 D7 0.76053 -0.00035 0.00000 -0.02905 -0.02920 0.73133 D8 -0.41663 -0.00028 0.00000 -0.01849 -0.01845 -0.43508 D9 -0.00993 -0.00019 0.00000 -0.00497 -0.00497 -0.01490 D10 3.10827 0.00012 0.00000 0.00655 0.00650 3.11477 D11 -0.00225 -0.00004 0.00000 0.00056 0.00057 -0.00168 D12 -1.85908 -0.00012 0.00000 -0.00904 -0.00900 -1.86808 D13 2.65572 -0.00010 0.00000 -0.01065 -0.01060 2.64512 D14 1.85082 0.00015 0.00000 0.01429 0.01425 1.86506 D15 -0.00601 0.00006 0.00000 0.00469 0.00467 -0.00134 D16 -1.77439 0.00009 0.00000 0.00308 0.00308 -1.77132 D17 2.74587 0.00012 0.00000 0.01921 0.01911 2.76497 D18 -0.87934 0.00006 0.00000 0.00800 0.00794 -0.87140 D19 -2.65860 0.00003 0.00000 0.00904 0.00899 -2.64961 D20 1.76776 -0.00005 0.00000 -0.00056 -0.00059 1.76717 D21 -0.00063 -0.00003 0.00000 -0.00217 -0.00218 -0.00281 D22 3.05141 -0.00009 0.00000 0.00363 0.00353 3.05494 D23 0.94336 -0.00007 0.00000 0.00136 0.00132 0.94467 D24 -1.18004 -0.00012 0.00000 0.00141 0.00135 -1.17869 D25 1.10848 -0.00003 0.00000 -0.00132 -0.00137 1.10711 D26 -0.99958 -0.00002 0.00000 -0.00359 -0.00358 -1.00316 D27 -3.12297 -0.00006 0.00000 -0.00354 -0.00355 -3.12652 D28 -1.12042 -0.00006 0.00000 0.00015 0.00016 -1.12025 D29 3.05472 -0.00004 0.00000 -0.00212 -0.00205 3.05266 D30 0.93132 -0.00008 0.00000 -0.00207 -0.00202 0.92930 D31 1.21270 0.00007 0.00000 0.00533 0.00546 1.21815 D32 -1.23103 -0.00001 0.00000 -0.01212 -0.01211 -1.24314 D33 -0.00376 -0.00007 0.00000 -0.00363 -0.00365 -0.00741 D34 3.12423 0.00006 0.00000 -0.00365 -0.00363 3.12060 D35 1.94838 -0.00018 0.00000 0.00029 0.00025 1.94863 D36 -1.20681 -0.00005 0.00000 0.00027 0.00027 -1.20655 D37 -2.69491 0.00006 0.00000 0.00671 0.00665 -2.68825 D38 0.43309 0.00019 0.00000 0.00669 0.00667 0.43976 D39 -1.10641 0.00020 0.00000 -0.00034 -0.00028 -1.10669 D40 1.00736 0.00015 0.00000 -0.00239 -0.00237 1.00499 D41 3.12988 0.00002 0.00000 -0.00187 -0.00184 3.12805 D42 -3.05390 0.00053 0.00000 -0.00123 -0.00121 -3.05511 D43 -0.94013 0.00048 0.00000 -0.00328 -0.00330 -0.94343 D44 1.18239 0.00035 0.00000 -0.00276 -0.00277 1.17962 D45 1.12242 0.00020 0.00000 -0.00084 -0.00082 1.12160 D46 -3.04700 0.00015 0.00000 -0.00289 -0.00291 -3.04991 D47 -0.92447 0.00002 0.00000 -0.00237 -0.00238 -0.92686 D48 0.00852 0.00016 0.00000 0.00531 0.00533 0.01384 D49 -3.12231 0.00005 0.00000 0.00532 0.00531 -3.11700 D50 1.22048 -0.00004 0.00000 -0.02049 -0.02048 1.20000 D51 -0.52854 -0.00017 0.00000 -0.02668 -0.02666 -0.55521 D52 2.99011 -0.00013 0.00000 -0.01824 -0.01824 2.97187 D53 -2.95316 -0.00003 0.00000 -0.02125 -0.02126 -2.97442 D54 1.58100 -0.00016 0.00000 -0.02745 -0.02744 1.55356 D55 -1.18353 -0.00012 0.00000 -0.01900 -0.01902 -1.20255 D56 -0.93889 0.00005 0.00000 -0.01969 -0.01968 -0.95857 D57 -2.68791 -0.00008 0.00000 -0.02589 -0.02586 -2.71377 D58 0.83074 -0.00005 0.00000 -0.01744 -0.01744 0.81330 D59 -0.04073 0.00015 0.00000 0.03148 0.03147 -0.00926 D60 2.04983 0.00006 0.00000 0.03181 0.03181 2.08164 D61 -2.20156 0.00008 0.00000 0.03204 0.03206 -2.16950 D62 -2.13469 0.00008 0.00000 0.03233 0.03233 -2.10236 D63 -0.04414 -0.00002 0.00000 0.03266 0.03268 -0.01147 D64 1.98766 0.00001 0.00000 0.03289 0.03292 2.02058 D65 2.11901 0.00018 0.00000 0.03158 0.03156 2.15058 D66 -2.07362 0.00009 0.00000 0.03191 0.03191 -2.04172 D67 -0.04182 0.00011 0.00000 0.03215 0.03215 -0.00967 D68 -1.14606 -0.00001 0.00000 -0.00265 -0.00265 -1.14871 D69 1.82100 0.00008 0.00000 0.00170 0.00172 1.82271 D70 0.57877 -0.00007 0.00000 0.00764 0.00759 0.58636 D71 -2.73736 0.00002 0.00000 0.01199 0.01196 -2.72540 D72 -2.95374 -0.00003 0.00000 -0.00128 -0.00130 -2.95504 D73 0.01332 0.00006 0.00000 0.00307 0.00306 0.01638 D74 -1.17008 -0.00015 0.00000 -0.01902 -0.01901 -1.18910 D75 3.00597 -0.00005 0.00000 -0.01914 -0.01910 2.98687 D76 0.98887 -0.00004 0.00000 -0.01943 -0.01941 0.96947 D77 0.59157 -0.00018 0.00000 -0.02218 -0.02220 0.56937 D78 -1.51557 -0.00009 0.00000 -0.02230 -0.02228 -1.53785 D79 2.75052 -0.00007 0.00000 -0.02259 -0.02259 2.72793 D80 -2.94484 -0.00003 0.00000 -0.01722 -0.01723 -2.96206 D81 1.23122 0.00007 0.00000 -0.01734 -0.01732 1.21390 D82 -0.78588 0.00009 0.00000 -0.01763 -0.01762 -0.80350 D83 1.15310 0.00001 0.00000 -0.00220 -0.00221 1.15088 D84 -1.81535 -0.00006 0.00000 -0.00561 -0.00564 -1.82099 D85 -0.59255 0.00012 0.00000 0.00316 0.00321 -0.58934 D86 2.72218 0.00004 0.00000 -0.00024 -0.00022 2.72197 D87 2.95829 -0.00004 0.00000 -0.00172 -0.00170 2.95660 D88 -0.01016 -0.00011 0.00000 -0.00512 -0.00512 -0.01528 D89 1.46152 0.00011 0.00000 0.00650 0.00648 1.46800 D90 1.58841 0.00020 0.00000 0.01505 0.01513 1.60354 D91 -0.73427 -0.00011 0.00000 0.00674 0.00681 -0.72746 D92 -0.60737 -0.00002 0.00000 0.01528 0.01546 -0.59192 D93 -2.76151 0.00001 0.00000 0.00648 0.00647 -2.75503 D94 -2.63462 0.00011 0.00000 0.01502 0.01512 -2.61949 D95 -0.00444 -0.00003 0.00000 0.00341 0.00340 -0.00104 D96 2.96446 0.00010 0.00000 0.00703 0.00704 2.97150 D97 -2.97196 -0.00015 0.00000 -0.00114 -0.00116 -2.97312 D98 -0.00305 -0.00003 0.00000 0.00249 0.00248 -0.00057 Item Value Threshold Converged? Maximum Force 0.002631 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.057964 0.001800 NO RMS Displacement 0.010781 0.001200 NO Predicted change in Energy=-7.175426D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.901893 0.143671 -0.446644 2 6 0 0.680240 0.992377 -0.520738 3 6 0 0.151170 1.065697 0.782997 4 6 0 1.044470 0.260607 1.661411 5 8 0 2.081894 -0.288467 0.882148 6 8 0 1.070718 0.001281 2.853826 7 8 0 2.742148 -0.224501 -1.251781 8 6 0 -2.375557 0.676353 -0.160474 9 6 0 -1.634479 -0.152726 0.832119 10 6 0 -0.611993 -0.294728 -1.678095 11 6 0 -1.806014 0.591086 -1.570264 12 1 0 -3.443174 0.318595 -0.171673 13 1 0 -2.403509 1.746757 0.176557 14 1 0 -2.594290 0.180601 -2.261776 15 1 0 -1.557563 1.619557 -1.944555 16 6 0 -1.030871 -1.343324 0.433095 17 6 0 -0.503941 -1.416468 -0.858615 18 1 0 -0.059330 -0.254006 -2.631078 19 1 0 -1.900477 0.001333 1.890817 20 1 0 0.118011 -2.273761 -1.157815 21 1 0 -0.828760 -2.142798 1.162044 22 1 0 -0.434686 1.890786 1.196003 23 1 0 0.576492 1.749618 -1.302135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489372 0.000000 3 C 2.329632 1.408906 0.000000 4 C 2.278760 2.330220 1.489216 0.000000 5 O 1.408841 2.360781 2.360357 1.408894 0.000000 6 O 3.406498 3.538704 2.503374 1.220571 2.234714 7 O 1.220583 2.503333 3.538093 3.406483 2.234654 8 C 4.319980 3.093147 2.725083 3.897267 4.678334 9 C 3.772137 2.915375 2.162293 2.834667 3.719188 10 C 2.833424 2.160088 2.913787 3.768895 3.716438 11 C 3.900164 2.728370 3.097365 4.321828 4.680147 12 H 5.354993 4.192657 3.793266 4.847938 5.657335 13 H 4.636244 3.250357 2.712563 4.037573 4.975826 14 H 4.848890 3.796412 4.194233 5.351483 5.654289 15 H 4.048434 2.725505 3.265896 4.649765 4.987631 16 C 3.403851 3.048475 2.706111 2.896272 3.317179 17 C 2.896859 2.705362 3.047164 3.400101 3.314994 18 H 2.962481 2.560072 3.666311 4.461912 4.114460 19 H 4.465648 3.668497 2.563083 2.965226 4.118335 20 H 3.087390 3.374853 3.862621 3.902485 3.458277 21 H 3.907978 3.864992 3.376149 3.087834 3.462484 22 H 3.348180 2.235487 1.092965 2.249886 3.343774 23 H 2.251138 1.093050 2.235268 3.349442 3.345313 6 7 8 9 10 6 O 0.000000 7 O 4.438543 0.000000 8 C 4.628017 5.309745 0.000000 9 C 3.380696 4.847954 1.490574 0.000000 10 C 4.843289 3.381854 2.521176 2.714189 0.000000 11 C 5.309994 4.631673 1.522878 2.520739 1.490631 12 H 5.443303 6.302364 1.126020 2.121584 3.265128 13 H 4.720668 5.692433 1.122558 2.151559 3.288910 14 H 6.295540 5.446262 2.170042 3.256460 2.120406 15 H 5.705361 4.729482 2.177543 3.294970 2.151648 16 C 3.476287 4.280916 2.497919 1.393229 2.394189 17 C 4.274551 3.480296 2.893138 2.394523 1.393386 18 H 5.605921 3.122757 3.512030 3.805928 1.102393 19 H 3.123362 5.610783 2.211142 1.102420 3.805914 20 H 4.709218 3.330825 3.989454 3.395563 2.172595 21 H 3.326743 4.717818 3.476960 2.172193 3.395401 22 H 2.929991 4.534133 2.661176 2.397468 3.615017 23 H 4.535742 2.930827 3.342137 3.614187 2.394409 11 12 13 14 15 11 C 0.000000 12 H 2.170391 0.000000 13 H 2.178063 1.800503 0.000000 14 H 1.126084 2.260127 2.904257 0.000000 15 H 1.122308 2.896747 2.287121 1.801673 0.000000 16 C 2.890716 2.991141 3.390951 3.468279 3.835270 17 C 2.496420 3.481583 3.832223 2.981451 3.392172 18 H 2.211428 4.222197 4.169057 2.598325 2.495246 19 H 3.512238 2.595078 2.497646 4.213969 4.176879 20 H 3.475534 4.513848 4.929825 3.820890 4.310967 21 H 3.986810 3.830459 4.310413 4.498647 4.933298 22 H 3.349925 3.659688 2.221774 4.420957 3.346270 23 H 2.662785 4.414010 3.326701 3.665595 2.232445 16 17 18 19 20 16 C 0.000000 17 C 1.396969 0.000000 18 H 3.394063 2.165784 0.000000 19 H 2.165472 3.394090 4.889024 0.000000 20 H 2.171783 1.100589 2.506265 4.306333 0.000000 21 H 1.100624 2.171665 4.306662 2.505391 2.509039 22 H 3.375934 3.894121 4.403132 2.490249 4.815536 23 H 3.893704 3.374633 2.486939 4.403046 4.051989 21 22 23 21 H 0.000000 22 H 4.052931 0.000000 23 H 4.816411 2.698722 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 1.469691 -1.138605 -0.241247 2 6 0 0.277483 -0.705361 -1.021738 3 6 0 0.276968 0.703545 -1.022961 4 6 0 1.467117 1.140154 -0.241501 5 8 0 2.154899 0.001569 0.222788 6 8 0 1.951698 2.220641 0.054341 7 8 0 1.958047 -2.217897 0.052791 8 6 0 -2.401221 0.758527 -0.522598 9 6 0 -1.307867 1.356702 0.295067 10 6 0 -1.303314 -1.357481 0.298035 11 6 0 -2.402798 -0.764332 -0.515161 12 1 0 -3.378912 1.130461 -0.105817 13 1 0 -2.342739 1.135706 -1.578274 14 1 0 -3.376623 -1.129555 -0.083489 15 1 0 -2.355301 -1.151355 -1.567555 16 6 0 -0.852323 0.699995 1.436251 17 6 0 -0.849258 -0.696969 1.437808 18 1 0 -1.153187 -2.444777 0.195464 19 1 0 -1.160671 2.444239 0.190536 20 1 0 -0.352412 -1.251118 2.248585 21 1 0 -0.358295 1.257913 2.246213 22 1 0 -0.142253 1.347832 -1.799956 23 1 0 -0.143639 -1.350888 -1.796792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581452 0.8565109 0.6500519 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 468.5262754766 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000663 0.000667 0.000266 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) = -0.514979005811E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136674 0.000189542 -0.000215094 2 6 -0.000265115 -0.000198722 0.000054063 3 6 -0.000213616 -0.000157584 0.000032551 4 6 0.000001631 0.000149844 0.000085973 5 8 -0.000025746 0.000121698 -0.000043097 6 8 -0.000096913 -0.000130431 -0.000012649 7 8 -0.000129936 -0.000182493 -0.000056417 8 6 -0.000003456 -0.000030117 0.000038628 9 6 0.000144344 0.000102528 0.000040884 10 6 0.000054140 -0.000135449 0.000021935 11 6 0.000060361 -0.000005924 0.000051149 12 1 0.000027105 -0.000099797 -0.000024763 13 1 -0.000064255 -0.000016023 0.000008151 14 1 0.000000986 0.000057804 -0.000022940 15 1 -0.000031709 0.000045636 -0.000124161 16 6 0.000022922 0.000025617 0.000015673 17 6 0.000026034 0.000053641 0.000028156 18 1 0.000041553 0.000041467 0.000033311 19 1 0.000072354 0.000049424 -0.000009082 20 1 -0.000025950 -0.000026307 -0.000009821 21 1 -0.000040140 -0.000034957 -0.000012690 22 1 0.000103521 0.000081179 -0.000026817 23 1 0.000205208 0.000099427 0.000147059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265115 RMS 0.000095403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160906 RMS 0.000044324 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03808 0.00150 0.00984 0.01047 0.01535 Eigenvalues --- 0.01776 0.01943 0.02025 0.02265 0.02421 Eigenvalues --- 0.02992 0.03149 0.03412 0.03542 0.03600 Eigenvalues --- 0.03906 0.04194 0.04378 0.04955 0.05216 Eigenvalues --- 0.05331 0.05741 0.06298 0.06728 0.07179 Eigenvalues --- 0.07382 0.07467 0.08571 0.08712 0.09530 Eigenvalues --- 0.10278 0.10705 0.12515 0.13834 0.15651 Eigenvalues --- 0.15879 0.17823 0.21222 0.24705 0.24986 Eigenvalues --- 0.25276 0.27501 0.28835 0.29270 0.30427 Eigenvalues --- 0.31195 0.31299 0.31433 0.31445 0.32587 Eigenvalues --- 0.32676 0.32718 0.33116 0.33972 0.34046 Eigenvalues --- 0.34080 0.36661 0.37738 0.39275 0.41848 Eigenvalues --- 0.45615 0.96226 0.966801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D13 D51 D70 1 0.54285 0.52724 0.14088 0.12614 -0.12270 D19 D71 D85 D86 R25 1 -0.11973 -0.11853 0.11819 0.11694 0.11464 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00642 0.02085 -0.00015 -0.03808 2 R2 -0.00217 0.01437 -0.00006 0.00150 3 R3 0.00046 -0.00188 -0.00008 0.00984 4 R4 0.05666 -0.10783 -0.00002 0.01047 5 R5 -0.33178 0.54285 0.00001 0.01535 6 R6 0.14238 0.07518 -0.00007 0.01776 7 R7 0.00229 -0.00482 0.00001 0.01943 8 R8 0.00553 0.02672 0.00005 0.02025 9 R9 -0.37502 0.52724 0.00003 0.02265 10 R10 0.01094 -0.00124 0.00017 0.02421 11 R11 -0.00278 0.01728 0.00003 0.02992 12 R12 0.00046 -0.00135 -0.00002 0.03149 13 R13 0.02109 0.00279 -0.00001 0.03412 14 R14 0.00676 0.00921 0.00006 0.03542 15 R15 -0.00246 0.00475 -0.00014 0.03600 16 R16 -0.00135 -0.00162 -0.00002 0.03906 17 R17 0.04953 -0.09626 -0.00008 0.04194 18 R18 0.00623 -0.00090 -0.00011 0.04378 19 R19 0.01970 -0.00155 -0.00010 0.04955 20 R20 0.04911 -0.09161 0.00001 0.05216 21 R21 0.00623 -0.00039 -0.00003 0.05331 22 R22 -0.00201 0.00130 -0.00008 0.05741 23 R23 0.00874 0.00328 -0.00003 0.06298 24 R24 0.16601 0.01749 0.00002 0.06728 25 R25 -0.03039 0.11464 0.00002 0.07179 26 R26 -0.00239 0.00272 0.00001 0.07382 27 R27 -0.00237 0.00197 0.00005 0.07467 28 A1 0.00717 -0.02105 0.00001 0.08571 29 A2 -0.00492 0.01113 0.00001 0.08712 30 A3 -0.00230 0.01033 0.00021 0.09530 31 A4 -0.01150 0.02794 -0.00002 0.10278 32 A5 0.09721 -0.04364 -0.00004 0.10705 33 A6 0.07032 -0.08506 -0.00017 0.12515 34 A7 -0.01743 -0.00246 0.00002 0.13834 35 A8 0.02061 -0.03186 -0.00001 0.15651 36 A9 0.01458 0.01010 0.00004 0.15879 37 A10 -0.05451 0.03961 0.00004 0.17823 38 A11 0.05276 -0.05632 -0.00029 0.21222 39 A12 -0.00828 0.01402 -0.00007 0.24705 40 A13 0.00367 0.00334 0.00001 0.24986 41 A14 -0.04807 0.03291 0.00007 0.25276 42 A15 0.10104 -0.03745 -0.00006 0.27501 43 A16 -0.02387 0.01400 0.00008 0.28835 44 A17 0.05832 -0.08415 -0.00005 0.29270 45 A18 0.00573 -0.01592 -0.00007 0.30427 46 A19 -0.00418 0.00994 -0.00002 0.31195 47 A20 -0.00160 0.00678 0.00001 0.31299 48 A21 0.00697 -0.00422 -0.00001 0.31433 49 A22 -0.00796 0.01869 -0.00001 0.31445 50 A23 0.00328 -0.01628 -0.00006 0.32587 51 A24 -0.00295 0.00630 -0.00001 0.32676 52 A25 -0.00070 -0.01824 -0.00004 0.32718 53 A26 0.00444 0.00922 0.00000 0.33116 54 A27 0.00469 -0.00191 -0.00011 0.33972 55 A28 0.06294 -0.09221 0.00001 0.34046 56 A29 0.05595 -0.01509 -0.00003 0.34080 57 A30 0.02223 -0.01441 0.00002 0.36661 58 A31 -0.03952 0.02693 0.00003 0.37738 59 A32 0.00003 0.00483 -0.00002 0.39275 60 A33 -0.01543 0.01500 -0.00004 0.41848 61 A34 0.07576 -0.08027 0.00004 0.45615 62 A35 0.03641 -0.00789 -0.00001 0.96226 63 A36 0.03727 -0.03936 0.00001 0.96680 64 A37 -0.03893 0.02718 0.000001000.00000 65 A38 -0.00358 -0.00058 0.000001000.00000 66 A39 -0.01596 0.02281 0.000001000.00000 67 A40 -0.02530 0.01789 0.000001000.00000 68 A41 0.00079 -0.01590 0.000001000.00000 69 A42 0.01703 0.01833 0.000001000.00000 70 A43 0.01050 -0.02330 0.000001000.00000 71 A44 0.00213 -0.00777 0.000001000.00000 72 A45 -0.00418 0.00914 0.000001000.00000 73 A46 -0.11089 0.09960 0.000001000.00000 74 A47 -0.10449 0.08654 0.000001000.00000 75 A48 -0.01683 0.01993 0.000001000.00000 76 A49 -0.00549 0.01384 0.000001000.00000 77 A50 0.02496 -0.03265 0.000001000.00000 78 A51 -0.01702 0.01391 0.000001000.00000 79 A52 -0.00485 0.01845 0.000001000.00000 80 A53 0.02465 -0.03170 0.000001000.00000 81 D1 -0.00267 -0.03823 0.000001000.00000 82 D2 -0.06065 0.00525 0.000001000.00000 83 D3 -0.16980 0.04747 0.000001000.00000 84 D4 -0.17796 0.09884 0.000001000.00000 85 D5 0.00192 -0.07393 0.000001000.00000 86 D6 -0.05606 -0.03046 0.000001000.00000 87 D7 -0.16521 0.01177 0.000001000.00000 88 D8 -0.17337 0.06313 0.000001000.00000 89 D9 0.00516 0.04892 0.000001000.00000 90 D10 0.00148 0.07726 0.000001000.00000 91 D11 -0.00089 0.01263 0.000001000.00000 92 D12 -0.11293 0.04756 0.000001000.00000 93 D13 -0.17056 0.14088 0.000001000.00000 94 D14 0.11247 -0.03798 0.000001000.00000 95 D15 0.00043 -0.00306 0.000001000.00000 96 D16 -0.05720 0.09026 0.000001000.00000 97 D17 0.11658 -0.07751 0.000001000.00000 98 D18 -0.05309 0.05074 0.000001000.00000 99 D19 0.17342 -0.11973 0.000001000.00000 100 D20 0.06138 -0.08481 0.000001000.00000 101 D21 0.00375 0.00851 0.000001000.00000 102 D22 0.02060 0.02338 0.000001000.00000 103 D23 0.03966 0.01227 0.000001000.00000 104 D24 0.03892 -0.00049 0.000001000.00000 105 D25 -0.01348 0.02092 0.000001000.00000 106 D26 0.00558 0.00981 0.000001000.00000 107 D27 0.00484 -0.00294 0.000001000.00000 108 D28 0.02049 0.00661 0.000001000.00000 109 D29 0.03955 -0.00450 0.000001000.00000 110 D30 0.03881 -0.01726 0.000001000.00000 111 D31 0.17586 -0.03223 0.000001000.00000 112 D32 0.02204 0.04356 0.000001000.00000 113 D33 0.00419 0.01682 0.000001000.00000 114 D34 -0.00096 0.09605 0.000001000.00000 115 D35 0.04629 0.00984 0.000001000.00000 116 D36 0.04114 0.08907 0.000001000.00000 117 D37 0.17077 -0.10903 0.000001000.00000 118 D38 0.16561 -0.02980 0.000001000.00000 119 D39 0.01217 -0.01510 0.000001000.00000 120 D40 -0.00705 -0.00738 0.000001000.00000 121 D41 -0.00445 0.00122 0.000001000.00000 122 D42 -0.02156 -0.01610 0.000001000.00000 123 D43 -0.04077 -0.00839 0.000001000.00000 124 D44 -0.03818 0.00021 0.000001000.00000 125 D45 -0.01633 -0.01115 0.000001000.00000 126 D46 -0.03555 -0.00343 0.000001000.00000 127 D47 -0.03295 0.00517 0.000001000.00000 128 D48 -0.00576 -0.04089 0.000001000.00000 129 D49 -0.00164 -0.10367 0.000001000.00000 130 D50 -0.00517 0.05807 0.000001000.00000 131 D51 -0.10103 0.12614 0.000001000.00000 132 D52 0.05264 -0.00522 0.000001000.00000 133 D53 -0.00877 0.03552 0.000001000.00000 134 D54 -0.10462 0.10359 0.000001000.00000 135 D55 0.04904 -0.02776 0.000001000.00000 136 D56 -0.00293 0.02752 0.000001000.00000 137 D57 -0.09879 0.09559 0.000001000.00000 138 D58 0.05488 -0.03576 0.000001000.00000 139 D59 -0.04179 -0.01459 0.000001000.00000 140 D60 -0.04432 -0.04370 0.000001000.00000 141 D61 -0.03925 -0.03147 0.000001000.00000 142 D62 -0.04028 0.00673 0.000001000.00000 143 D63 -0.04281 -0.02238 0.000001000.00000 144 D64 -0.03775 -0.01015 0.000001000.00000 145 D65 -0.04804 0.01432 0.000001000.00000 146 D66 -0.05057 -0.01479 0.000001000.00000 147 D67 -0.04550 -0.00256 0.000001000.00000 148 D68 0.03693 -0.01107 0.000001000.00000 149 D69 0.05682 -0.00690 0.000001000.00000 150 D70 0.13619 -0.12270 0.000001000.00000 151 D71 0.15608 -0.11853 0.000001000.00000 152 D72 -0.02007 0.01144 0.000001000.00000 153 D73 -0.00018 0.01561 0.000001000.00000 154 D74 0.08301 -0.05088 0.000001000.00000 155 D75 0.09053 -0.02589 0.000001000.00000 156 D76 0.08854 -0.01973 0.000001000.00000 157 D77 0.16346 -0.10299 0.000001000.00000 158 D78 0.17098 -0.07800 0.000001000.00000 159 D79 0.16899 -0.07184 0.000001000.00000 160 D80 0.00207 0.03556 0.000001000.00000 161 D81 0.00959 0.06055 0.000001000.00000 162 D82 0.00760 0.06671 0.000001000.00000 163 D83 -0.03872 0.02517 0.000001000.00000 164 D84 -0.05964 0.02391 0.000001000.00000 165 D85 -0.14108 0.11819 0.000001000.00000 166 D86 -0.16200 0.11694 0.000001000.00000 167 D87 0.02383 -0.02036 0.000001000.00000 168 D88 0.00291 -0.02161 0.000001000.00000 169 D89 0.00950 -0.05072 0.000001000.00000 170 D90 -0.03885 -0.04819 0.000001000.00000 171 D91 0.02824 -0.08114 0.000001000.00000 172 D92 -0.02011 -0.07860 0.000001000.00000 173 D93 0.01706 -0.05473 0.000001000.00000 174 D94 -0.03129 -0.05220 0.000001000.00000 175 D95 -0.01483 -0.00326 0.000001000.00000 176 D96 0.00305 0.00302 0.000001000.00000 177 D97 -0.03158 -0.01209 0.000001000.00000 178 D98 -0.01370 -0.00581 0.000001000.00000 RFO step: Lambda0=5.579911375D-07 Lambda=-7.34963496D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00251927 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81451 -0.00010 0.00000 -0.00055 -0.00055 2.81396 R2 2.66232 0.00002 0.00000 0.00013 0.00013 2.66245 R3 2.30657 0.00000 0.00000 -0.00002 -0.00002 2.30655 R4 2.66245 0.00001 0.00000 -0.00090 -0.00090 2.66154 R5 4.08198 -0.00013 0.00000 0.00460 0.00460 4.08658 R6 5.15046 -0.00002 0.00000 -0.01013 -0.01014 5.14032 R7 2.06556 -0.00002 0.00000 -0.00022 -0.00022 2.06535 R8 2.81421 -0.00009 0.00000 -0.00019 -0.00019 2.81402 R9 4.08614 -0.00016 0.00000 0.00083 0.00083 4.08697 R10 2.06540 0.00000 0.00000 -0.00006 -0.00006 2.06534 R11 2.66242 0.00007 0.00000 0.00007 0.00007 2.66250 R12 2.30654 0.00001 0.00000 0.00006 0.00006 2.30660 R13 2.81678 -0.00004 0.00000 -0.00028 -0.00028 2.81649 R14 2.87782 0.00003 0.00000 0.00010 0.00010 2.87792 R15 2.12787 0.00001 0.00000 0.00010 0.00010 2.12797 R16 2.12133 -0.00001 0.00000 -0.00014 -0.00014 2.12119 R17 2.63282 0.00000 0.00000 -0.00085 -0.00085 2.63197 R18 2.08327 -0.00002 0.00000 -0.00011 -0.00011 2.08316 R19 2.81688 0.00000 0.00000 0.00002 0.00002 2.81690 R20 2.63312 -0.00002 0.00000 -0.00120 -0.00120 2.63192 R21 2.08322 -0.00001 0.00000 -0.00004 -0.00004 2.08318 R22 2.12799 -0.00001 0.00000 -0.00004 -0.00004 2.12795 R23 2.12085 0.00008 0.00000 0.00011 0.00011 2.12097 R24 4.21871 0.00007 0.00000 -0.00764 -0.00763 4.21108 R25 2.63989 -0.00001 0.00000 0.00095 0.00096 2.64084 R26 2.07988 0.00001 0.00000 -0.00003 -0.00003 2.07985 R27 2.07981 0.00001 0.00000 0.00000 0.00000 2.07981 A1 1.90341 -0.00011 0.00000 -0.00080 -0.00080 1.90260 A2 2.35143 0.00004 0.00000 0.00037 0.00037 2.35180 A3 2.02826 0.00007 0.00000 0.00046 0.00046 2.02872 A4 1.86673 0.00009 0.00000 0.00075 0.00075 1.86748 A5 1.74955 -0.00014 0.00000 -0.00028 -0.00028 1.74928 A6 2.55096 -0.00013 0.00000 0.00106 0.00106 2.55203 A7 2.10388 -0.00004 0.00000 -0.00122 -0.00122 2.10267 A8 1.87775 0.00002 0.00000 -0.00090 -0.00089 1.87686 A9 1.73464 0.00001 0.00000 -0.00169 -0.00169 1.73295 A10 2.20163 -0.00004 0.00000 0.00068 0.00068 2.20231 A11 1.54378 0.00009 0.00000 0.00054 0.00054 1.54432 A12 1.86757 0.00002 0.00000 0.00006 0.00006 1.86763 A13 1.87738 0.00000 0.00000 0.00089 0.00088 1.87827 A14 2.20215 -0.00004 0.00000 0.00011 0.00011 2.20227 A15 1.74907 -0.00009 0.00000 -0.00072 -0.00071 1.74836 A16 2.10221 0.00002 0.00000 -0.00030 -0.00030 2.10192 A17 1.54493 0.00007 0.00000 -0.00001 -0.00002 1.54492 A18 1.90300 -0.00009 0.00000 -0.00053 -0.00053 1.90247 A19 2.35181 0.00004 0.00000 0.00008 0.00008 2.35189 A20 2.02830 0.00005 0.00000 0.00049 0.00048 2.02878 A21 1.88395 0.00010 0.00000 0.00057 0.00057 1.88452 A22 1.98164 0.00002 0.00000 0.00031 0.00030 1.98194 A23 1.87684 -0.00001 0.00000 -0.00090 -0.00090 1.87595 A24 1.92072 -0.00001 0.00000 0.00011 0.00012 1.92083 A25 1.90456 0.00000 0.00000 -0.00032 -0.00032 1.90424 A26 1.91840 -0.00001 0.00000 0.00030 0.00030 1.91870 A27 1.85702 0.00001 0.00000 0.00048 0.00048 1.85750 A28 1.65292 0.00003 0.00000 0.00102 0.00102 1.65393 A29 1.68832 -0.00001 0.00000 -0.00016 -0.00016 1.68816 A30 1.71361 -0.00001 0.00000 -0.00081 -0.00081 1.71280 A31 2.09439 -0.00002 0.00000 -0.00063 -0.00064 2.09376 A32 2.02841 0.00001 0.00000 0.00002 0.00002 2.02844 A33 2.09324 0.00001 0.00000 0.00059 0.00059 2.09383 A34 1.65725 0.00000 0.00000 -0.00220 -0.00220 1.65504 A35 1.68927 -0.00001 0.00000 -0.00045 -0.00045 1.68882 A36 1.71252 -0.00001 0.00000 -0.00041 -0.00041 1.71211 A37 2.09206 0.00001 0.00000 0.00110 0.00110 2.09315 A38 2.02880 -0.00001 0.00000 -0.00019 -0.00019 2.02860 A39 2.09356 0.00001 0.00000 0.00029 0.00029 2.09384 A40 1.98211 -0.00002 0.00000 0.00000 -0.00001 1.98210 A41 1.90402 0.00002 0.00000 0.00011 0.00011 1.90414 A42 1.91795 0.00002 0.00000 0.00035 0.00036 1.91830 A43 1.87516 0.00000 0.00000 0.00010 0.00010 1.87525 A44 1.92103 0.00001 0.00000 -0.00042 -0.00041 1.92062 A45 1.85898 -0.00002 0.00000 -0.00015 -0.00016 1.85883 A46 1.36603 -0.00005 0.00000 0.00397 0.00397 1.37000 A47 1.74065 -0.00004 0.00000 0.00433 0.00432 1.74497 A48 2.06347 0.00001 0.00000 -0.00003 -0.00004 2.06344 A49 2.10669 0.00001 0.00000 0.00054 0.00054 2.10723 A50 2.10030 -0.00001 0.00000 -0.00035 -0.00035 2.09995 A51 2.06282 0.00000 0.00000 0.00034 0.00034 2.06315 A52 2.10717 0.00001 0.00000 0.00026 0.00026 2.10743 A53 2.10054 -0.00001 0.00000 -0.00051 -0.00051 2.10003 D1 0.01026 -0.00003 0.00000 -0.00281 -0.00281 0.00745 D2 -1.94611 -0.00001 0.00000 -0.00196 -0.00196 -1.94807 D3 -2.42532 -0.00001 0.00000 -0.00233 -0.00233 -2.42765 D4 2.69146 -0.00002 0.00000 -0.00215 -0.00215 2.68930 D5 -3.11627 -0.00009 0.00000 -0.00541 -0.00541 -3.12168 D6 1.21054 -0.00008 0.00000 -0.00456 -0.00456 1.20598 D7 0.73133 -0.00007 0.00000 -0.00493 -0.00493 0.72640 D8 -0.43508 -0.00009 0.00000 -0.00475 -0.00475 -0.43983 D9 -0.01490 0.00002 0.00000 0.00348 0.00348 -0.01142 D10 3.11477 0.00007 0.00000 0.00554 0.00554 3.12031 D11 -0.00168 0.00002 0.00000 0.00103 0.00103 -0.00065 D12 -1.86808 0.00011 0.00000 0.00144 0.00144 -1.86664 D13 2.64512 0.00003 0.00000 0.00069 0.00069 2.64581 D14 1.86506 -0.00010 0.00000 0.00066 0.00066 1.86572 D15 -0.00134 0.00000 0.00000 0.00107 0.00107 -0.00026 D16 -1.77132 -0.00009 0.00000 0.00032 0.00032 -1.77099 D17 2.76497 -0.00007 0.00000 0.00154 0.00154 2.76651 D18 -0.87140 -0.00005 0.00000 0.00120 0.00120 -0.87020 D19 -2.64961 0.00002 0.00000 0.00096 0.00096 -2.64865 D20 1.76717 0.00011 0.00000 0.00138 0.00138 1.76855 D21 -0.00281 0.00003 0.00000 0.00063 0.00063 -0.00218 D22 3.05494 0.00005 0.00000 0.00028 0.00028 3.05522 D23 0.94467 0.00004 0.00000 -0.00035 -0.00035 0.94432 D24 -1.17869 0.00003 0.00000 -0.00045 -0.00044 -1.17914 D25 1.10711 0.00001 0.00000 -0.00014 -0.00014 1.10697 D26 -1.00316 0.00000 0.00000 -0.00077 -0.00077 -1.00393 D27 -3.12652 -0.00001 0.00000 -0.00086 -0.00086 -3.12739 D28 -1.12025 0.00001 0.00000 -0.00088 -0.00088 -1.12113 D29 3.05266 0.00000 0.00000 -0.00151 -0.00151 3.05116 D30 0.92930 -0.00001 0.00000 -0.00160 -0.00160 0.92770 D31 1.21815 -0.00001 0.00000 -0.00203 -0.00203 1.21612 D32 -1.24314 -0.00001 0.00000 -0.00199 -0.00199 -1.24513 D33 -0.00741 -0.00001 0.00000 0.00107 0.00107 -0.00634 D34 3.12060 0.00008 0.00000 0.00470 0.00470 3.12530 D35 1.94863 -0.00004 0.00000 0.00177 0.00177 1.95040 D36 -1.20655 0.00005 0.00000 0.00540 0.00540 -1.20115 D37 -2.68825 0.00000 0.00000 0.00125 0.00125 -2.68700 D38 0.43976 0.00008 0.00000 0.00488 0.00488 0.44464 D39 -1.10669 0.00002 0.00000 -0.00034 -0.00034 -1.10702 D40 1.00499 0.00000 0.00000 -0.00082 -0.00082 1.00417 D41 3.12805 0.00000 0.00000 -0.00043 -0.00043 3.12761 D42 -3.05511 0.00003 0.00000 -0.00040 -0.00039 -3.05550 D43 -0.94343 0.00002 0.00000 -0.00088 -0.00088 -0.94431 D44 1.17962 0.00002 0.00000 -0.00049 -0.00049 1.17913 D45 1.12160 0.00001 0.00000 -0.00003 -0.00003 1.12157 D46 -3.04991 -0.00001 0.00000 -0.00052 -0.00052 -3.05043 D47 -0.92686 -0.00001 0.00000 -0.00013 -0.00013 -0.92698 D48 0.01384 -0.00001 0.00000 -0.00283 -0.00283 0.01101 D49 -3.11700 -0.00007 0.00000 -0.00570 -0.00570 -3.12270 D50 1.20000 -0.00004 0.00000 -0.00430 -0.00430 1.19570 D51 -0.55521 -0.00004 0.00000 -0.00460 -0.00460 -0.55981 D52 2.97187 -0.00003 0.00000 -0.00468 -0.00468 2.96719 D53 -2.97442 -0.00003 0.00000 -0.00513 -0.00513 -2.97955 D54 1.55356 -0.00004 0.00000 -0.00544 -0.00544 1.54813 D55 -1.20255 -0.00003 0.00000 -0.00551 -0.00551 -1.20806 D56 -0.95857 -0.00003 0.00000 -0.00500 -0.00500 -0.96357 D57 -2.71377 -0.00003 0.00000 -0.00531 -0.00531 -2.71908 D58 0.81330 -0.00003 0.00000 -0.00538 -0.00538 0.80792 D59 -0.00926 0.00004 0.00000 0.00733 0.00733 -0.00193 D60 2.08164 0.00003 0.00000 0.00753 0.00753 2.08916 D61 -2.16950 0.00003 0.00000 0.00760 0.00761 -2.16189 D62 -2.10236 0.00005 0.00000 0.00849 0.00850 -2.09386 D63 -0.01147 0.00004 0.00000 0.00869 0.00869 -0.00277 D64 2.02058 0.00003 0.00000 0.00877 0.00877 2.02935 D65 2.15058 0.00003 0.00000 0.00793 0.00793 2.15851 D66 -2.04172 0.00002 0.00000 0.00813 0.00813 -2.03359 D67 -0.00967 0.00002 0.00000 0.00821 0.00821 -0.00146 D68 -1.14871 0.00000 0.00000 -0.00091 -0.00091 -1.14962 D69 1.82271 0.00001 0.00000 0.00006 0.00006 1.82277 D70 0.58636 0.00002 0.00000 0.00005 0.00005 0.58641 D71 -2.72540 0.00003 0.00000 0.00102 0.00102 -2.72438 D72 -2.95504 0.00002 0.00000 -0.00001 -0.00001 -2.95505 D73 0.01638 0.00003 0.00000 0.00096 0.00096 0.01734 D74 -1.18910 0.00000 0.00000 -0.00485 -0.00485 -1.19394 D75 2.98687 -0.00001 0.00000 -0.00505 -0.00505 2.98182 D76 0.96947 0.00002 0.00000 -0.00471 -0.00470 0.96477 D77 0.56937 -0.00001 0.00000 -0.00648 -0.00648 0.56289 D78 -1.53785 -0.00002 0.00000 -0.00669 -0.00669 -1.54454 D79 2.72793 0.00000 0.00000 -0.00634 -0.00634 2.72160 D80 -2.96206 0.00001 0.00000 -0.00320 -0.00320 -2.96526 D81 1.21390 0.00001 0.00000 -0.00340 -0.00340 1.21050 D82 -0.80350 0.00003 0.00000 -0.00306 -0.00305 -0.80656 D83 1.15088 -0.00002 0.00000 -0.00062 -0.00062 1.15027 D84 -1.82099 -0.00002 0.00000 -0.00118 -0.00118 -1.82217 D85 -0.58934 -0.00001 0.00000 0.00200 0.00200 -0.58734 D86 2.72197 -0.00001 0.00000 0.00144 0.00144 2.72341 D87 2.95660 -0.00003 0.00000 -0.00131 -0.00131 2.95529 D88 -0.01528 -0.00003 0.00000 -0.00187 -0.00187 -0.01715 D89 1.46800 0.00000 0.00000 0.00064 0.00063 1.46863 D90 1.60354 -0.00003 0.00000 0.00255 0.00255 1.60609 D91 -0.72746 0.00001 0.00000 0.00068 0.00069 -0.72677 D92 -0.59192 -0.00002 0.00000 0.00259 0.00260 -0.58932 D93 -2.75503 0.00002 0.00000 0.00087 0.00087 -2.75417 D94 -2.61949 -0.00001 0.00000 0.00278 0.00278 -2.61671 D95 -0.00104 0.00000 0.00000 0.00108 0.00108 0.00004 D96 2.97150 0.00001 0.00000 0.00172 0.00172 2.97322 D97 -2.97312 -0.00001 0.00000 0.00003 0.00003 -2.97309 D98 -0.00057 -0.00001 0.00000 0.00066 0.00066 0.00009 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.014324 0.001800 NO RMS Displacement 0.002519 0.001200 NO Predicted change in Energy=-3.404069D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.902251 0.143526 -0.447037 2 6 0 0.681339 0.992799 -0.521012 3 6 0 0.151625 1.066729 0.781911 4 6 0 1.044451 0.262433 1.661358 5 8 0 2.083060 -0.285426 0.882749 6 8 0 1.067732 0.000497 2.853296 7 8 0 2.739965 -0.228984 -1.252811 8 6 0 -2.376715 0.674310 -0.160225 9 6 0 -1.633922 -0.152550 0.832714 10 6 0 -0.613213 -0.295910 -1.678540 11 6 0 -1.804996 0.592770 -1.569411 12 1 0 -3.442492 0.311016 -0.173288 13 1 0 -2.410146 1.744141 0.177878 14 1 0 -2.593188 0.187257 -2.263911 15 1 0 -1.552689 1.621827 -1.939674 16 6 0 -1.030114 -1.342659 0.434109 17 6 0 -0.504641 -1.416549 -0.858699 18 1 0 -0.060791 -0.255295 -2.631645 19 1 0 -1.898886 0.002843 1.891416 20 1 0 0.116191 -2.274636 -1.157955 21 1 0 -0.827029 -2.142003 1.162909 22 1 0 -0.434418 1.891967 1.194265 23 1 0 0.579019 1.749436 -1.303020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489082 0.000000 3 C 2.329658 1.408428 0.000000 4 C 2.279318 2.329812 1.489113 0.000000 5 O 1.408908 2.359921 2.359858 1.408932 0.000000 6 O 3.407210 3.538350 2.503345 1.220602 2.235106 7 O 1.220573 2.503243 3.538145 3.407145 2.235022 8 C 4.321289 3.095689 2.726557 3.897715 4.679581 9 C 3.772259 2.916304 2.162730 2.834174 3.719693 10 C 2.835007 2.162523 2.914718 3.770215 3.718897 11 C 3.899387 2.727824 3.095435 4.320456 4.679881 12 H 5.354369 4.194249 3.794890 4.847777 5.657091 13 H 4.642117 3.257336 2.717796 4.041090 4.980450 14 H 4.848908 3.795934 4.193388 5.352177 5.656163 15 H 4.043506 2.720139 3.258810 4.643330 4.982203 16 C 3.403517 3.048884 2.706035 2.895907 3.318263 17 C 2.897659 2.706574 3.047779 3.401375 3.317872 18 H 2.963967 2.561887 3.666774 4.463124 4.116791 19 H 4.465063 3.668430 2.562704 2.963704 4.117815 20 H 3.089162 3.376569 3.863814 3.904729 3.462658 21 H 3.906986 3.864939 3.376224 3.087426 3.463234 22 H 3.348275 2.235082 1.092932 2.249581 3.343019 23 H 2.250021 1.092934 2.235104 3.348932 3.343708 6 7 8 9 10 6 O 0.000000 7 O 4.439498 0.000000 8 C 4.625964 5.309434 0.000000 9 C 3.377145 4.846250 1.490425 0.000000 10 C 4.842621 3.380758 2.521219 2.714553 0.000000 11 C 5.306947 4.629490 1.522930 2.520907 1.490640 12 H 5.440474 6.299186 1.126071 2.120816 3.261743 13 H 4.721630 5.697695 1.122483 2.151458 3.291970 14 H 6.294682 5.444088 2.170155 3.259562 2.120474 15 H 5.698059 4.724844 2.177899 3.292589 2.151399 16 C 3.472390 4.277787 2.496944 1.392778 2.394322 17 C 4.273088 3.477514 2.892096 2.394545 1.392753 18 H 5.605673 3.121876 3.512204 3.806189 1.102374 19 H 3.118659 5.608818 2.210977 1.102362 3.806152 20 H 4.708694 3.328345 3.988273 3.395424 2.172187 21 H 3.322324 4.713681 3.476181 2.172103 3.395234 22 H 2.930272 4.534680 2.662677 2.397828 3.615493 23 H 4.535702 2.930247 3.346377 3.616078 2.397055 11 12 13 14 15 11 C 0.000000 12 H 2.170240 0.000000 13 H 2.178274 1.800807 0.000000 14 H 1.126063 2.259942 2.901676 0.000000 15 H 1.122368 2.899949 2.287841 1.801599 0.000000 16 C 2.891439 2.987163 3.390940 3.473205 3.833549 17 C 2.496677 3.476383 3.833458 2.984768 3.390964 18 H 2.211290 4.219020 4.172604 2.596943 2.495629 19 H 3.512001 2.596285 2.495941 4.216966 4.173513 20 H 3.475956 4.507703 4.931267 3.824237 4.310297 21 H 3.987603 3.826666 4.310297 4.504205 4.931431 22 H 3.347283 3.663075 2.226746 4.418745 3.338425 23 H 2.663150 4.417907 3.335895 3.664234 2.228405 16 17 18 19 20 16 C 0.000000 17 C 1.397474 0.000000 18 H 3.394229 2.165375 0.000000 19 H 2.165383 3.394366 4.889101 0.000000 20 H 2.171926 1.100591 2.506157 4.306519 0.000000 21 H 1.100611 2.171892 4.306440 2.505986 2.508718 22 H 3.375722 3.894339 4.403172 2.489875 4.816295 23 H 3.894609 3.375678 2.488683 4.403978 4.053197 21 22 23 21 H 0.000000 22 H 4.053153 0.000000 23 H 4.816749 2.698853 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 1.470468 -1.138575 -0.241753 2 6 0 0.278865 -0.705404 -1.022656 3 6 0 0.277000 0.703022 -1.023712 4 6 0 1.466910 1.140740 -0.242702 5 8 0 2.156311 0.002333 0.219733 6 8 0 1.948334 2.221747 0.056499 7 8 0 1.956721 -2.217742 0.056167 8 6 0 -2.402088 0.758608 -0.520213 9 6 0 -1.307316 1.356459 0.295517 10 6 0 -1.303928 -1.358090 0.298433 11 6 0 -2.401115 -0.764319 -0.517425 12 1 0 -3.378686 1.127320 -0.097905 13 1 0 -2.348326 1.139395 -1.574765 14 1 0 -3.376094 -1.132611 -0.091050 15 1 0 -2.348400 -1.148443 -1.570697 16 6 0 -0.851292 0.699608 1.435875 17 6 0 -0.849539 -0.697864 1.437464 18 1 0 -1.153735 -2.445312 0.195393 19 1 0 -1.159537 2.443782 0.190193 20 1 0 -0.353580 -1.251977 2.248811 21 1 0 -0.356620 1.256737 2.245969 22 1 0 -0.142812 1.347080 -1.800532 23 1 0 -0.140918 -1.351771 -1.797573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577708 0.8568273 0.6501703 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 468.5314868465 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000089 0.000031 -0.000135 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515021500822E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041040 -0.000036289 -0.000038838 2 6 -0.000124373 0.000163741 0.000070575 3 6 0.000090025 0.000285528 0.000036384 4 6 -0.000064849 -0.000196249 0.000030188 5 8 0.000179528 -0.000063076 0.000096808 6 8 0.000049021 0.000000992 -0.000124247 7 8 -0.000067538 -0.000085637 0.000051893 8 6 -0.000021074 0.000054358 -0.000056702 9 6 -0.000118165 -0.000083282 0.000078214 10 6 -0.000127559 -0.000076532 -0.000211967 11 6 0.000118015 -0.000020689 0.000077476 12 1 0.000006065 -0.000038843 -0.000021821 13 1 -0.000049371 0.000009844 -0.000018804 14 1 -0.000011450 0.000049031 -0.000005108 15 1 -0.000084321 0.000037768 -0.000099557 16 6 0.000076742 -0.000105228 -0.000117820 17 6 -0.000023954 -0.000076822 0.000199764 18 1 0.000045437 0.000038691 0.000019632 19 1 0.000069521 0.000030578 0.000036382 20 1 0.000020539 -0.000009184 0.000003934 21 1 0.000008604 -0.000008813 0.000009039 22 1 -0.000029964 0.000055437 -0.000055393 23 1 0.000018081 0.000074679 0.000039967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285528 RMS 0.000086384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149744 RMS 0.000040212 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04322 0.00154 0.00946 0.01051 0.01341 Eigenvalues --- 0.01554 0.01919 0.01956 0.02143 0.02276 Eigenvalues --- 0.02989 0.03153 0.03415 0.03530 0.03562 Eigenvalues --- 0.03908 0.04161 0.04354 0.04913 0.05222 Eigenvalues --- 0.05331 0.05617 0.06296 0.06726 0.07175 Eigenvalues --- 0.07387 0.07454 0.08572 0.08717 0.09311 Eigenvalues --- 0.10273 0.10700 0.12462 0.13830 0.15654 Eigenvalues --- 0.15882 0.17817 0.21201 0.24716 0.24986 Eigenvalues --- 0.25305 0.27510 0.28820 0.29270 0.30418 Eigenvalues --- 0.31198 0.31299 0.31433 0.31446 0.32589 Eigenvalues --- 0.32677 0.32718 0.33121 0.33993 0.34046 Eigenvalues --- 0.34085 0.36663 0.37742 0.39274 0.41857 Eigenvalues --- 0.45635 0.96226 0.966841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D13 D85 D70 1 0.54847 0.52259 0.13664 0.12327 -0.12135 D86 D51 R25 D19 D71 1 0.11950 0.11931 0.11810 -0.11704 -0.11356 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00646 0.01840 0.00009 -0.04322 2 R2 -0.00222 0.01531 -0.00002 0.00154 3 R3 0.00046 -0.00140 0.00007 0.00946 4 R4 0.05671 -0.10885 -0.00004 0.01051 5 R5 -0.33172 0.54847 0.00015 0.01341 6 R6 0.14435 0.06624 -0.00001 0.01554 7 R7 0.00221 -0.00498 -0.00005 0.01919 8 R8 0.00552 0.02551 0.00003 0.01956 9 R9 -0.37472 0.52259 0.00006 0.02143 10 R10 0.01090 -0.00173 -0.00003 0.02276 11 R11 -0.00284 0.01621 0.00000 0.02989 12 R12 0.00046 -0.00048 0.00001 0.03153 13 R13 0.02088 0.00169 0.00003 0.03415 14 R14 0.00670 0.01054 -0.00001 0.03530 15 R15 -0.00246 0.00443 -0.00003 0.03562 16 R16 -0.00133 -0.00080 -0.00002 0.03908 17 R17 0.04945 -0.09794 -0.00005 0.04161 18 R18 0.00621 -0.00090 0.00002 0.04354 19 R19 0.01959 -0.00296 0.00005 0.04913 20 R20 0.04911 -0.09538 -0.00003 0.05222 21 R21 0.00621 -0.00057 -0.00001 0.05331 22 R22 -0.00199 0.00187 -0.00009 0.05617 23 R23 0.00841 0.00423 0.00002 0.06296 24 R24 0.16684 -0.01572 -0.00003 0.06726 25 R25 -0.03044 0.11810 0.00000 0.07175 26 R26 -0.00238 0.00249 -0.00002 0.07387 27 R27 -0.00236 0.00218 0.00004 0.07454 28 A1 0.00730 -0.02147 0.00001 0.08572 29 A2 -0.00497 0.01106 -0.00003 0.08717 30 A3 -0.00238 0.01077 -0.00019 0.09311 31 A4 -0.01164 0.02790 0.00000 0.10273 32 A5 0.09718 -0.02525 -0.00004 0.10700 33 A6 0.07028 -0.06995 -0.00001 0.12462 34 A7 -0.01711 -0.00452 0.00005 0.13830 35 A8 0.02064 -0.03042 -0.00001 0.15654 36 A9 0.01474 0.00789 0.00000 0.15882 37 A10 -0.05439 0.04050 0.00000 0.17817 38 A11 0.05245 -0.07133 0.00005 0.21201 39 A12 -0.00826 0.01499 0.00007 0.24716 40 A13 0.00360 0.00199 0.00000 0.24986 41 A14 -0.04804 0.03359 -0.00014 0.25305 42 A15 0.10098 -0.02153 0.00014 0.27510 43 A16 -0.02378 0.01086 0.00007 0.28820 44 A17 0.05813 -0.09398 0.00001 0.29270 45 A18 0.00579 -0.01696 0.00000 0.30418 46 A19 -0.00418 0.00830 0.00003 0.31198 47 A20 -0.00166 0.00925 0.00001 0.31299 48 A21 0.00687 -0.00391 0.00001 0.31433 49 A22 -0.00798 0.01804 0.00000 0.31446 50 A23 0.00334 -0.01572 -0.00001 0.32589 51 A24 -0.00292 0.00450 0.00001 0.32677 52 A25 -0.00064 -0.01617 0.00000 0.32718 53 A26 0.00438 0.00798 0.00000 0.33121 54 A27 0.00462 -0.00064 0.00017 0.33993 55 A28 0.06282 -0.08794 -0.00001 0.34046 56 A29 0.05587 -0.01568 0.00010 0.34085 57 A30 0.02209 -0.01942 0.00002 0.36663 58 A31 -0.03939 0.02730 -0.00007 0.37742 59 A32 0.00004 0.00362 0.00001 0.39274 60 A33 -0.01543 0.01636 0.00025 0.41857 61 A34 0.07600 -0.08218 -0.00003 0.45635 62 A35 0.03628 -0.01288 0.00003 0.96226 63 A36 0.03704 -0.04019 -0.00013 0.96684 64 A37 -0.03879 0.02960 0.000001000.00000 65 A38 -0.00330 -0.00028 0.000001000.00000 66 A39 -0.01583 0.02273 0.000001000.00000 67 A40 -0.02501 0.01829 0.000001000.00000 68 A41 0.00073 -0.01496 0.000001000.00000 69 A42 0.01689 0.01655 0.000001000.00000 70 A43 0.01038 -0.02324 0.000001000.00000 71 A44 0.00206 -0.00683 0.000001000.00000 72 A45 -0.00409 0.00858 0.000001000.00000 73 A46 -0.11145 0.10318 0.000001000.00000 74 A47 -0.10508 0.08736 0.000001000.00000 75 A48 -0.01681 0.01875 0.000001000.00000 76 A49 -0.00555 0.01494 0.000001000.00000 77 A50 0.02493 -0.03205 0.000001000.00000 78 A51 -0.01697 0.01450 0.000001000.00000 79 A52 -0.00489 0.01828 0.000001000.00000 80 A53 0.02460 -0.03175 0.000001000.00000 81 D1 -0.00238 -0.03595 0.000001000.00000 82 D2 -0.06038 -0.00142 0.000001000.00000 83 D3 -0.16974 0.02270 0.000001000.00000 84 D4 -0.17719 0.09916 0.000001000.00000 85 D5 0.00249 -0.07328 0.000001000.00000 86 D6 -0.05552 -0.03874 0.000001000.00000 87 D7 -0.16487 -0.01463 0.000001000.00000 88 D8 -0.17233 0.06183 0.000001000.00000 89 D9 0.00480 0.04542 0.000001000.00000 90 D10 0.00091 0.07503 0.000001000.00000 91 D11 -0.00096 0.01241 0.000001000.00000 92 D12 -0.11294 0.02951 0.000001000.00000 93 D13 -0.17024 0.13664 0.000001000.00000 94 D14 0.11232 -0.01692 0.000001000.00000 95 D15 0.00035 0.00018 0.000001000.00000 96 D16 -0.05696 0.10731 0.000001000.00000 97 D17 0.11644 -0.05620 0.000001000.00000 98 D18 -0.05284 0.06803 0.000001000.00000 99 D19 0.17301 -0.11704 0.000001000.00000 100 D20 0.06103 -0.09994 0.000001000.00000 101 D21 0.00373 0.00719 0.000001000.00000 102 D22 0.02039 0.02862 0.000001000.00000 103 D23 0.03949 0.01610 0.000001000.00000 104 D24 0.03876 0.00478 0.000001000.00000 105 D25 -0.01342 0.01814 0.000001000.00000 106 D26 0.00568 0.00562 0.000001000.00000 107 D27 0.00495 -0.00570 0.000001000.00000 108 D28 0.02055 0.00823 0.000001000.00000 109 D29 0.03965 -0.00428 0.000001000.00000 110 D30 0.03892 -0.01560 0.000001000.00000 111 D31 0.17606 -0.01242 0.000001000.00000 112 D32 0.02220 0.03733 0.000001000.00000 113 D33 0.00401 0.01496 0.000001000.00000 114 D34 -0.00144 0.09551 0.000001000.00000 115 D35 0.04603 0.01322 0.000001000.00000 116 D36 0.04058 0.09378 0.000001000.00000 117 D37 0.17021 -0.10833 0.000001000.00000 118 D38 0.16476 -0.02778 0.000001000.00000 119 D39 0.01218 -0.01723 0.000001000.00000 120 D40 -0.00687 -0.00848 0.000001000.00000 121 D41 -0.00439 0.00027 0.000001000.00000 122 D42 -0.02160 -0.02542 0.000001000.00000 123 D43 -0.04065 -0.01667 0.000001000.00000 124 D44 -0.03817 -0.00791 0.000001000.00000 125 D45 -0.01632 -0.01668 0.000001000.00000 126 D46 -0.03537 -0.00793 0.000001000.00000 127 D47 -0.03289 0.00083 0.000001000.00000 128 D48 -0.00542 -0.03760 0.000001000.00000 129 D49 -0.00108 -0.10141 0.000001000.00000 130 D50 -0.00472 0.05328 0.000001000.00000 131 D51 -0.10033 0.11931 0.000001000.00000 132 D52 0.05289 -0.01369 0.000001000.00000 133 D53 -0.00820 0.03331 0.000001000.00000 134 D54 -0.10381 0.09934 0.000001000.00000 135 D55 0.04941 -0.03366 0.000001000.00000 136 D56 -0.00240 0.02618 0.000001000.00000 137 D57 -0.09801 0.09222 0.000001000.00000 138 D58 0.05521 -0.04079 0.000001000.00000 139 D59 -0.04273 -0.00402 0.000001000.00000 140 D60 -0.04526 -0.03215 0.000001000.00000 141 D61 -0.04020 -0.02105 0.000001000.00000 142 D62 -0.04133 0.01556 0.000001000.00000 143 D63 -0.04387 -0.01256 0.000001000.00000 144 D64 -0.03880 -0.00146 0.000001000.00000 145 D65 -0.04901 0.02113 0.000001000.00000 146 D66 -0.05154 -0.00699 0.000001000.00000 147 D67 -0.04648 0.00410 0.000001000.00000 148 D68 0.03698 -0.01450 0.000001000.00000 149 D69 0.05654 -0.00671 0.000001000.00000 150 D70 0.13600 -0.12135 0.000001000.00000 151 D71 0.15556 -0.11356 0.000001000.00000 152 D72 -0.01985 0.01398 0.000001000.00000 153 D73 -0.00029 0.02176 0.000001000.00000 154 D74 0.08352 -0.05447 0.000001000.00000 155 D75 0.09102 -0.03096 0.000001000.00000 156 D76 0.08903 -0.02467 0.000001000.00000 157 D77 0.16417 -0.11324 0.000001000.00000 158 D78 0.17167 -0.08972 0.000001000.00000 159 D79 0.16968 -0.08343 0.000001000.00000 160 D80 0.00276 0.03373 0.000001000.00000 161 D81 0.01026 0.05725 0.000001000.00000 162 D82 0.00827 0.06353 0.000001000.00000 163 D83 -0.03852 0.02543 0.000001000.00000 164 D84 -0.05917 0.02167 0.000001000.00000 165 D85 -0.14123 0.12327 0.000001000.00000 166 D86 -0.16188 0.11950 0.000001000.00000 167 D87 0.02372 -0.02421 0.000001000.00000 168 D88 0.00307 -0.02798 0.000001000.00000 169 D89 0.00929 -0.04986 0.000001000.00000 170 D90 -0.03941 -0.04208 0.000001000.00000 171 D91 0.02782 -0.08017 0.000001000.00000 172 D92 -0.02089 -0.07239 0.000001000.00000 173 D93 0.01677 -0.05400 0.000001000.00000 174 D94 -0.03193 -0.04622 0.000001000.00000 175 D95 -0.01503 -0.00362 0.000001000.00000 176 D96 0.00259 0.00514 0.000001000.00000 177 D97 -0.03146 -0.01606 0.000001000.00000 178 D98 -0.01384 -0.00731 0.000001000.00000 RFO step: Lambda0=1.919828577D-07 Lambda=-4.48199012D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00189415 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81396 0.00015 0.00000 0.00056 0.00056 2.81452 R2 2.66245 0.00004 0.00000 -0.00013 -0.00013 2.66232 R3 2.30655 -0.00005 0.00000 -0.00013 -0.00013 2.30642 R4 2.66154 -0.00007 0.00000 -0.00006 -0.00006 2.66148 R5 4.08658 0.00005 0.00000 -0.00024 -0.00024 4.08633 R6 5.14032 0.00005 0.00000 -0.00285 -0.00286 5.13746 R7 2.06535 0.00003 0.00000 0.00015 0.00015 2.06549 R8 2.81402 0.00015 0.00000 0.00059 0.00059 2.81461 R9 4.08697 0.00010 0.00000 -0.00090 -0.00090 4.08607 R10 2.06534 0.00004 0.00000 0.00014 0.00014 2.06549 R11 2.66250 0.00003 0.00000 -0.00023 -0.00023 2.66226 R12 2.30660 -0.00012 0.00000 -0.00023 -0.00023 2.30638 R13 2.81649 0.00012 0.00000 0.00043 0.00043 2.81692 R14 2.87792 0.00001 0.00000 -0.00017 -0.00017 2.87775 R15 2.12797 0.00001 0.00000 0.00006 0.00006 2.12802 R16 2.12119 0.00001 0.00000 -0.00006 -0.00006 2.12113 R17 2.63197 0.00012 0.00000 0.00058 0.00058 2.63255 R18 2.08316 0.00002 0.00000 0.00008 0.00008 2.08325 R19 2.81690 0.00000 0.00000 -0.00004 -0.00004 2.81686 R20 2.63192 0.00014 0.00000 0.00059 0.00059 2.63251 R21 2.08318 0.00001 0.00000 0.00002 0.00002 2.08321 R22 2.12795 -0.00001 0.00000 -0.00007 -0.00007 2.12788 R23 2.12097 0.00007 0.00000 0.00001 0.00001 2.12098 R24 4.21108 0.00002 0.00000 0.00152 0.00153 4.21260 R25 2.64084 -0.00010 0.00000 -0.00051 -0.00051 2.64034 R26 2.07985 0.00001 0.00000 0.00003 0.00003 2.07988 R27 2.07981 0.00002 0.00000 0.00004 0.00004 2.07986 A1 1.90260 0.00006 0.00000 0.00061 0.00061 1.90321 A2 2.35180 0.00003 0.00000 0.00007 0.00006 2.35186 A3 2.02872 -0.00009 0.00000 -0.00065 -0.00065 2.02808 A4 1.86748 -0.00001 0.00000 -0.00025 -0.00025 1.86723 A5 1.74928 -0.00007 0.00000 -0.00214 -0.00214 1.74713 A6 2.55203 -0.00006 0.00000 -0.00085 -0.00085 2.55117 A7 2.10267 0.00003 0.00000 0.00027 0.00028 2.10294 A8 1.87686 0.00004 0.00000 -0.00008 -0.00008 1.87678 A9 1.73295 0.00005 0.00000 -0.00039 -0.00039 1.73256 A10 2.20231 -0.00001 0.00000 -0.00022 -0.00023 2.20208 A11 1.54432 0.00002 0.00000 0.00231 0.00231 1.54663 A12 1.86763 -0.00003 0.00000 -0.00034 -0.00034 1.86729 A13 1.87827 -0.00002 0.00000 0.00014 0.00014 1.87840 A14 2.20227 -0.00003 0.00000 -0.00046 -0.00046 2.20181 A15 1.74836 -0.00005 0.00000 -0.00208 -0.00208 1.74628 A16 2.10192 0.00007 0.00000 0.00069 0.00069 2.10260 A17 1.54492 0.00005 0.00000 0.00193 0.00193 1.54685 A18 1.90247 0.00008 0.00000 0.00068 0.00068 1.90315 A19 2.35189 0.00003 0.00000 0.00006 0.00006 2.35196 A20 2.02878 -0.00010 0.00000 -0.00075 -0.00075 2.02803 A21 1.88452 -0.00010 0.00000 -0.00067 -0.00067 1.88385 A22 1.98194 -0.00001 0.00000 -0.00002 -0.00002 1.98192 A23 1.87595 0.00001 0.00000 -0.00029 -0.00029 1.87565 A24 1.92083 0.00002 0.00000 0.00050 0.00050 1.92133 A25 1.90424 0.00000 0.00000 -0.00042 -0.00042 1.90382 A26 1.91870 -0.00001 0.00000 0.00010 0.00010 1.91879 A27 1.85750 0.00000 0.00000 0.00013 0.00012 1.85763 A28 1.65393 -0.00001 0.00000 0.00111 0.00110 1.65504 A29 1.68816 0.00000 0.00000 0.00007 0.00007 1.68823 A30 1.71280 -0.00002 0.00000 -0.00045 -0.00045 1.71235 A31 2.09376 -0.00001 0.00000 -0.00060 -0.00060 2.09315 A32 2.02844 0.00003 0.00000 0.00031 0.00032 2.02875 A33 2.09383 -0.00001 0.00000 0.00001 0.00001 2.09384 A34 1.65504 -0.00001 0.00000 -0.00028 -0.00028 1.65476 A35 1.68882 -0.00002 0.00000 0.00010 0.00010 1.68892 A36 1.71211 -0.00001 0.00000 -0.00037 -0.00037 1.71174 A37 2.09315 0.00002 0.00000 0.00015 0.00015 2.09331 A38 2.02860 -0.00001 0.00000 0.00001 0.00001 2.02861 A39 2.09384 0.00000 0.00000 0.00005 0.00005 2.09389 A40 1.98210 0.00000 0.00000 -0.00004 -0.00004 1.98206 A41 1.90414 0.00000 0.00000 -0.00021 -0.00021 1.90393 A42 1.91830 0.00001 0.00000 0.00020 0.00020 1.91851 A43 1.87525 0.00000 0.00000 0.00031 0.00032 1.87557 A44 1.92062 0.00001 0.00000 0.00004 0.00004 1.92066 A45 1.85883 -0.00002 0.00000 -0.00034 -0.00034 1.85849 A46 1.37000 -0.00002 0.00000 0.00084 0.00084 1.37084 A47 1.74497 -0.00001 0.00000 0.00135 0.00135 1.74633 A48 2.06344 0.00000 0.00000 -0.00016 -0.00016 2.06327 A49 2.10723 0.00000 0.00000 0.00008 0.00008 2.10731 A50 2.09995 0.00000 0.00000 0.00001 0.00001 2.09996 A51 2.06315 0.00001 0.00000 0.00007 0.00007 2.06322 A52 2.10743 0.00000 0.00000 -0.00004 -0.00004 2.10739 A53 2.10003 -0.00001 0.00000 -0.00009 -0.00009 2.09994 D1 0.00745 -0.00001 0.00000 -0.00162 -0.00162 0.00583 D2 -1.94807 -0.00002 0.00000 -0.00059 -0.00059 -1.94867 D3 -2.42765 0.00002 0.00000 0.00206 0.00206 -2.42559 D4 2.68930 0.00000 0.00000 -0.00209 -0.00209 2.68721 D5 -3.12168 -0.00004 0.00000 -0.00499 -0.00499 -3.12667 D6 1.20598 -0.00005 0.00000 -0.00396 -0.00396 1.20202 D7 0.72640 -0.00001 0.00000 -0.00130 -0.00130 0.72510 D8 -0.43983 -0.00003 0.00000 -0.00546 -0.00546 -0.44529 D9 -0.01142 0.00003 0.00000 0.00234 0.00234 -0.00908 D10 3.12031 0.00005 0.00000 0.00501 0.00501 3.12531 D11 -0.00065 -0.00001 0.00000 0.00028 0.00028 -0.00037 D12 -1.86664 0.00007 0.00000 0.00272 0.00272 -1.86392 D13 2.64581 0.00004 0.00000 0.00026 0.00026 2.64608 D14 1.86572 -0.00008 0.00000 -0.00227 -0.00228 1.86345 D15 -0.00026 0.00000 0.00000 0.00016 0.00016 -0.00011 D16 -1.77099 -0.00003 0.00000 -0.00230 -0.00230 -1.77329 D17 2.76651 -0.00006 0.00000 -0.00189 -0.00189 2.76463 D18 -0.87020 -0.00001 0.00000 -0.00191 -0.00191 -0.87211 D19 -2.64865 -0.00003 0.00000 0.00062 0.00062 -2.64803 D20 1.76855 0.00005 0.00000 0.00305 0.00305 1.77160 D21 -0.00218 0.00002 0.00000 0.00059 0.00059 -0.00159 D22 3.05522 -0.00001 0.00000 -0.00109 -0.00109 3.05412 D23 0.94432 -0.00002 0.00000 -0.00121 -0.00121 0.94311 D24 -1.17914 -0.00002 0.00000 -0.00121 -0.00121 -1.18034 D25 1.10697 0.00002 0.00000 0.00009 0.00009 1.10706 D26 -1.00393 0.00001 0.00000 -0.00003 -0.00003 -1.00396 D27 -3.12739 0.00001 0.00000 -0.00002 -0.00002 -3.12741 D28 -1.12113 0.00002 0.00000 -0.00053 -0.00053 -1.12166 D29 3.05116 0.00001 0.00000 -0.00065 -0.00065 3.05051 D30 0.92770 0.00001 0.00000 -0.00064 -0.00064 0.92706 D31 1.21612 -0.00005 0.00000 -0.00438 -0.00438 1.21174 D32 -1.24513 -0.00001 0.00000 -0.00088 -0.00088 -1.24601 D33 -0.00634 0.00003 0.00000 0.00114 0.00114 -0.00520 D34 3.12530 0.00001 0.00000 0.00025 0.00025 3.12555 D35 1.95040 -0.00003 0.00000 0.00035 0.00035 1.95075 D36 -1.20115 -0.00004 0.00000 -0.00054 -0.00054 -1.20169 D37 -2.68700 0.00001 0.00000 0.00153 0.00153 -2.68547 D38 0.44464 0.00000 0.00000 0.00064 0.00064 0.44528 D39 -1.10702 0.00001 0.00000 0.00037 0.00037 -1.10665 D40 1.00417 0.00000 0.00000 -0.00003 -0.00003 1.00414 D41 3.12761 -0.00002 0.00000 -0.00011 -0.00011 3.12751 D42 -3.05550 0.00007 0.00000 0.00156 0.00156 -3.05395 D43 -0.94431 0.00006 0.00000 0.00116 0.00116 -0.94315 D44 1.17913 0.00004 0.00000 0.00108 0.00108 1.18022 D45 1.12157 0.00000 0.00000 0.00064 0.00064 1.12221 D46 -3.05043 -0.00001 0.00000 0.00025 0.00025 -3.05018 D47 -0.92698 -0.00003 0.00000 0.00017 0.00017 -0.92681 D48 0.01101 -0.00003 0.00000 -0.00216 -0.00216 0.00885 D49 -3.12270 -0.00002 0.00000 -0.00146 -0.00146 -3.12416 D50 1.19570 -0.00001 0.00000 -0.00221 -0.00221 1.19348 D51 -0.55981 -0.00001 0.00000 -0.00285 -0.00285 -0.56266 D52 2.96719 -0.00003 0.00000 -0.00209 -0.00209 2.96510 D53 -2.97955 -0.00002 0.00000 -0.00296 -0.00296 -2.98251 D54 1.54813 -0.00001 0.00000 -0.00359 -0.00359 1.54454 D55 -1.20806 -0.00003 0.00000 -0.00283 -0.00283 -1.21089 D56 -0.96357 -0.00001 0.00000 -0.00271 -0.00271 -0.96628 D57 -2.71908 0.00000 0.00000 -0.00334 -0.00334 -2.72242 D58 0.80792 -0.00002 0.00000 -0.00258 -0.00258 0.80533 D59 -0.00193 0.00002 0.00000 0.00306 0.00306 0.00114 D60 2.08916 0.00002 0.00000 0.00329 0.00329 2.09246 D61 -2.16189 0.00000 0.00000 0.00288 0.00288 -2.15901 D62 -2.09386 0.00002 0.00000 0.00374 0.00374 -2.09012 D63 -0.00277 0.00002 0.00000 0.00397 0.00397 0.00120 D64 2.02935 0.00000 0.00000 0.00356 0.00356 2.03291 D65 2.15851 0.00003 0.00000 0.00378 0.00378 2.16228 D66 -2.03359 0.00003 0.00000 0.00401 0.00400 -2.02958 D67 -0.00146 0.00001 0.00000 0.00359 0.00359 0.00213 D68 -1.14962 0.00000 0.00000 -0.00030 -0.00030 -1.14993 D69 1.82277 -0.00001 0.00000 -0.00075 -0.00075 1.82202 D70 0.58641 -0.00001 0.00000 0.00091 0.00091 0.58732 D71 -2.72438 -0.00002 0.00000 0.00046 0.00046 -2.72392 D72 -2.95505 0.00003 0.00000 0.00018 0.00018 -2.95487 D73 0.01734 0.00002 0.00000 -0.00027 -0.00027 0.01708 D74 -1.19394 -0.00001 0.00000 -0.00175 -0.00175 -1.19569 D75 2.98182 0.00000 0.00000 -0.00168 -0.00168 2.98014 D76 0.96477 0.00002 0.00000 -0.00148 -0.00148 0.96329 D77 0.56289 -0.00003 0.00000 -0.00177 -0.00177 0.56112 D78 -1.54454 -0.00003 0.00000 -0.00170 -0.00170 -1.54624 D79 2.72160 -0.00001 0.00000 -0.00150 -0.00150 2.72010 D80 -2.96526 0.00001 0.00000 -0.00118 -0.00118 -2.96644 D81 1.21050 0.00001 0.00000 -0.00111 -0.00111 1.20938 D82 -0.80656 0.00003 0.00000 -0.00091 -0.00091 -0.80747 D83 1.15027 -0.00001 0.00000 -0.00045 -0.00045 1.14981 D84 -1.82217 0.00000 0.00000 -0.00005 -0.00005 -1.82223 D85 -0.58734 0.00001 0.00000 -0.00022 -0.00022 -0.58756 D86 2.72341 0.00002 0.00000 0.00018 0.00018 2.72359 D87 2.95529 -0.00003 0.00000 -0.00082 -0.00082 2.95447 D88 -0.01715 -0.00002 0.00000 -0.00042 -0.00042 -0.01757 D89 1.46863 0.00000 0.00000 0.00073 0.00073 1.46936 D90 1.60609 -0.00001 0.00000 0.00096 0.00096 1.60705 D91 -0.72677 -0.00002 0.00000 0.00060 0.00060 -0.72617 D92 -0.58932 -0.00003 0.00000 0.00084 0.00084 -0.58848 D93 -2.75417 -0.00001 0.00000 0.00040 0.00040 -2.75377 D94 -2.61671 -0.00002 0.00000 0.00063 0.00063 -2.61608 D95 0.00004 -0.00001 0.00000 0.00052 0.00052 0.00056 D96 2.97322 -0.00002 0.00000 0.00013 0.00013 2.97335 D97 -2.97309 0.00001 0.00000 0.00096 0.00096 -2.97213 D98 0.00009 -0.00001 0.00000 0.00057 0.00057 0.00066 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.011294 0.001800 NO RMS Displacement 0.001894 0.001200 NO Predicted change in Energy=-2.142944D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.900711 0.142276 -0.447264 2 6 0 0.681290 0.994210 -0.521190 3 6 0 0.151541 1.068235 0.781677 4 6 0 1.043363 0.261597 1.660529 5 8 0 2.082084 -0.286472 0.882439 6 8 0 1.066328 -0.001531 2.852088 7 8 0 2.735560 -0.234960 -1.253709 8 6 0 -2.377513 0.673238 -0.160481 9 6 0 -1.632981 -0.151676 0.833113 10 6 0 -0.612744 -0.295246 -1.678224 11 6 0 -1.804582 0.593330 -1.569173 12 1 0 -3.442021 0.306188 -0.174650 13 1 0 -2.414931 1.742972 0.177411 14 1 0 -2.592370 0.188865 -2.264685 15 1 0 -1.552029 1.622745 -1.938287 16 6 0 -1.028565 -1.341924 0.434771 17 6 0 -0.503732 -1.415947 -0.857999 18 1 0 -0.060112 -0.254417 -2.631212 19 1 0 -1.897465 0.004184 1.891912 20 1 0 0.117370 -2.273891 -1.157186 21 1 0 -0.824345 -2.140692 1.163906 22 1 0 -0.433142 1.894523 1.194063 23 1 0 0.580679 1.751935 -1.302476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489377 0.000000 3 C 2.329655 1.408395 0.000000 4 C 2.278613 2.329746 1.489427 0.000000 5 O 1.408841 2.360624 2.360589 1.408810 0.000000 6 O 3.406259 3.538186 2.503565 1.220482 2.234383 7 O 1.220505 2.503491 3.538117 3.406301 2.234461 8 C 4.320575 3.096676 2.727599 3.897168 4.679394 9 C 3.769981 2.915998 2.162255 2.831648 3.717838 10 C 2.832693 2.162394 2.914503 3.768294 3.717415 11 C 3.897606 2.727367 3.094907 4.318775 4.678742 12 H 5.352194 4.194658 3.795914 4.846498 5.655478 13 H 4.645128 3.261176 2.721614 4.043997 4.983859 14 H 4.846955 3.795419 4.193168 5.350809 5.655162 15 H 4.041826 2.718627 3.256968 4.641149 4.980802 16 C 3.400220 3.048768 2.705893 2.892516 3.315196 17 C 2.894497 2.706764 3.047799 3.398623 3.315311 18 H 2.961727 2.561433 3.666336 4.461275 4.115311 19 H 4.462842 3.667859 2.561885 2.961127 4.115863 20 H 3.085800 3.376829 3.863957 3.902010 3.459770 21 H 3.903043 3.864466 3.375747 3.083174 3.459001 22 H 3.348312 2.234864 1.093008 2.250356 3.343682 23 H 2.250527 1.093013 2.235017 3.348818 3.344125 6 7 8 9 10 6 O 0.000000 7 O 4.438288 0.000000 8 C 4.625032 5.306928 0.000000 9 C 3.374178 4.842098 1.490651 0.000000 10 C 4.840381 3.375646 2.521094 2.714463 0.000000 11 C 5.305048 4.625848 1.522842 2.521004 1.490616 12 H 5.438846 6.294420 1.126102 2.120814 3.259949 13 H 4.724019 5.699814 1.122453 2.151994 3.293264 14 H 6.293146 5.439535 2.169897 3.260789 2.120664 15 H 5.695767 4.722619 2.177976 3.291775 2.151413 16 C 3.468234 4.271413 2.496971 1.393085 2.394408 17 C 4.269708 3.470494 2.891761 2.394461 1.393063 18 H 5.603517 3.116677 3.512179 3.806051 1.102386 19 H 3.115452 5.605091 2.211425 1.102406 3.806053 20 H 4.705148 3.319860 3.987910 3.395411 2.172460 21 H 3.316718 4.706336 3.476282 2.172441 3.395313 22 H 2.931292 4.535081 2.665878 2.399339 3.616266 23 H 4.535515 2.931491 3.349423 3.617287 2.399249 11 12 13 14 15 11 C 0.000000 12 H 2.169874 0.000000 13 H 2.178247 1.800891 0.000000 14 H 1.126027 2.259185 2.900097 0.000000 15 H 1.122374 2.901001 2.288063 1.801348 0.000000 16 C 2.891920 2.985371 3.391876 3.475034 3.833364 17 C 2.497033 3.473652 3.834517 2.986067 3.391106 18 H 2.211284 4.217379 4.174098 2.596762 2.495936 19 H 3.512098 2.597603 2.496131 4.218329 4.172469 20 H 3.476289 4.504603 4.932431 3.825495 4.310543 21 H 3.988165 3.825073 4.311146 4.506438 4.931185 22 H 3.348048 3.667361 2.232496 4.419782 3.337273 23 H 2.665139 4.420893 3.341231 3.665689 2.229213 16 17 18 19 20 16 C 0.000000 17 C 1.397206 0.000000 18 H 3.394235 2.165695 0.000000 19 H 2.165699 3.394300 4.888906 0.000000 20 H 2.171648 1.100612 2.506497 4.306528 0.000000 21 H 1.100624 2.171669 4.306392 2.506406 2.508393 22 H 3.377223 3.895530 4.403388 2.490907 4.817375 23 H 3.896108 3.377718 2.490302 4.404537 4.055001 21 22 23 21 H 0.000000 22 H 4.054246 0.000000 23 H 4.817642 2.698309 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 1.468816 -1.138651 -0.243233 2 6 0 0.277831 -0.704931 -1.025337 3 6 0 0.276408 0.703463 -1.025583 4 6 0 1.466240 1.139960 -0.243176 5 8 0 2.156033 0.001441 0.218022 6 8 0 1.947977 2.220311 0.057405 7 8 0 1.952289 -2.217975 0.058342 8 6 0 -2.402690 0.759788 -0.516607 9 6 0 -1.305069 1.356784 0.296328 10 6 0 -1.303102 -1.357679 0.297735 11 6 0 -2.401015 -0.763053 -0.516478 12 1 0 -3.377800 1.126879 -0.089394 13 1 0 -2.353670 1.142528 -1.570650 14 1 0 -3.375725 -1.132305 -0.090413 15 1 0 -2.348903 -1.145530 -1.570384 16 6 0 -0.847407 0.699048 1.435896 17 6 0 -0.846720 -0.698157 1.436758 18 1 0 -1.153175 -2.444848 0.193618 19 1 0 -1.156554 2.444056 0.191055 20 1 0 -0.349832 -1.252996 2.247069 21 1 0 -0.350530 1.255396 2.245194 22 1 0 -0.142767 1.347741 -1.802672 23 1 0 -0.141191 -1.350567 -1.801386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580441 0.8576679 0.6507804 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 468.6009471253 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000171 -0.000332 0.000234 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) = -0.515038562748E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123868 -0.000072118 -0.000175988 2 6 0.000101068 -0.000069773 -0.000092086 3 6 0.000029678 0.000011951 0.000252177 4 6 -0.000090129 0.000129572 0.000011155 5 8 -0.000078394 0.000062801 -0.000066182 6 8 -0.000060019 -0.000037772 0.000243009 7 8 0.000130302 0.000003287 -0.000149278 8 6 0.000013772 -0.000055843 0.000097566 9 6 -0.000031335 0.000043542 -0.000033216 10 6 -0.000003150 -0.000021823 -0.000040343 11 6 0.000128692 -0.000043432 0.000027887 12 1 0.000000646 -0.000016477 0.000016099 13 1 0.000004700 -0.000016518 0.000016628 14 1 -0.000017388 0.000016273 -0.000032179 15 1 -0.000060500 0.000042528 -0.000083293 16 6 -0.000012777 0.000036614 -0.000003847 17 6 0.000004114 0.000035417 -0.000001668 18 1 0.000030330 0.000005755 0.000027605 19 1 0.000059727 0.000021413 -0.000018733 20 1 0.000010522 0.000004676 -0.000027505 21 1 -0.000026987 0.000000172 0.000015222 22 1 -0.000018514 -0.000048746 -0.000038295 23 1 0.000009511 -0.000031499 0.000055266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252177 RMS 0.000071715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244264 RMS 0.000046866 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04463 -0.00040 0.00815 0.01043 0.01268 Eigenvalues --- 0.01713 0.01900 0.01958 0.02152 0.02269 Eigenvalues --- 0.02990 0.03155 0.03391 0.03544 0.03551 Eigenvalues --- 0.03911 0.04196 0.04341 0.04899 0.05225 Eigenvalues --- 0.05332 0.05557 0.06302 0.06726 0.07170 Eigenvalues --- 0.07391 0.07450 0.08570 0.08727 0.09202 Eigenvalues --- 0.10270 0.10688 0.12446 0.13812 0.15652 Eigenvalues --- 0.15885 0.17815 0.21287 0.24742 0.24986 Eigenvalues --- 0.25400 0.27548 0.28824 0.29291 0.30419 Eigenvalues --- 0.31200 0.31299 0.31434 0.31448 0.32607 Eigenvalues --- 0.32677 0.32722 0.33127 0.34046 0.34053 Eigenvalues --- 0.34175 0.36671 0.37750 0.39272 0.41906 Eigenvalues --- 0.45696 0.96227 0.967721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D13 D85 D51 1 0.54911 0.52263 0.13171 0.12328 0.12322 D70 R25 D86 D19 D71 1 -0.12258 0.11957 0.11872 -0.11676 -0.11501 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00635 0.01597 -0.00006 -0.04463 2 R2 -0.00216 0.01317 -0.00002 -0.00040 3 R3 0.00048 -0.00146 0.00005 0.00815 4 R4 0.05656 -0.11011 -0.00001 0.01043 5 R5 -0.33166 0.54911 0.00004 0.01268 6 R6 0.14477 0.06590 0.00005 0.01713 7 R7 0.00222 -0.00547 -0.00001 0.01900 8 R8 0.00546 0.02268 0.00000 0.01958 9 R9 -0.37457 0.52263 -0.00001 0.02152 10 R10 0.01088 -0.00265 0.00000 0.02269 11 R11 -0.00274 0.01305 0.00000 0.02990 12 R12 0.00048 -0.00011 0.00002 0.03155 13 R13 0.02087 0.00004 0.00002 0.03391 14 R14 0.00678 0.00905 -0.00001 0.03544 15 R15 -0.00246 0.00415 0.00003 0.03551 16 R16 -0.00132 -0.00028 0.00001 0.03911 17 R17 0.04936 -0.09993 0.00002 0.04196 18 R18 0.00620 -0.00085 -0.00003 0.04341 19 R19 0.01962 -0.00305 0.00007 0.04899 20 R20 0.04902 -0.09857 0.00001 0.05225 21 R21 0.00620 -0.00067 -0.00002 0.05332 22 R22 -0.00198 0.00218 -0.00004 0.05557 23 R23 0.00845 0.00201 -0.00002 0.06302 24 R24 0.16663 -0.02581 -0.00001 0.06726 25 R25 -0.03040 0.11957 0.00001 0.07170 26 R26 -0.00238 0.00197 0.00001 0.07391 27 R27 -0.00236 0.00161 0.00002 0.07450 28 A1 0.00713 -0.01937 0.00002 0.08570 29 A2 -0.00491 0.00908 0.00004 0.08727 30 A3 -0.00225 0.01050 -0.00007 0.09202 31 A4 -0.01148 0.02534 0.00001 0.10270 32 A5 0.09745 -0.01334 -0.00002 0.10688 33 A6 0.07060 -0.05994 -0.00003 0.12446 34 A7 -0.01730 -0.00495 0.00003 0.13812 35 A8 0.02068 -0.03225 0.00000 0.15652 36 A9 0.01486 0.00559 -0.00005 0.15885 37 A10 -0.05441 0.04332 0.00003 0.17815 38 A11 0.05217 -0.07929 -0.00023 0.21287 39 A12 -0.00824 0.01629 -0.00010 0.24742 40 A13 0.00357 0.00338 -0.00001 0.24986 41 A14 -0.04799 0.03619 0.00019 0.25400 42 A15 0.10128 -0.01308 -0.00014 0.27548 43 A16 -0.02387 0.00573 0.00001 0.28824 44 A17 0.05791 -0.10059 -0.00007 0.29291 45 A18 0.00568 -0.01676 -0.00008 0.30419 46 A19 -0.00416 0.00681 -0.00003 0.31200 47 A20 -0.00157 0.01058 0.00000 0.31299 48 A21 0.00696 -0.00511 -0.00002 0.31434 49 A22 -0.00801 0.01700 0.00002 0.31448 50 A23 0.00337 -0.01452 0.00005 0.32607 51 A24 -0.00295 0.00372 -0.00001 0.32677 52 A25 -0.00058 -0.01525 0.00001 0.32722 53 A26 0.00438 0.00809 0.00000 0.33127 54 A27 0.00459 -0.00098 0.00003 0.34046 55 A28 0.06272 -0.08908 0.00009 0.34053 56 A29 0.05588 -0.01647 -0.00023 0.34175 57 A30 0.02210 -0.01689 0.00011 0.36671 58 A31 -0.03940 0.02943 0.00001 0.37750 59 A32 0.00000 0.00084 -0.00002 0.39272 60 A33 -0.01545 0.01688 -0.00002 0.41906 61 A34 0.07602 -0.08097 0.00023 0.45696 62 A35 0.03625 -0.01286 0.00000 0.96227 63 A36 0.03703 -0.03779 0.00032 0.96772 64 A37 -0.03875 0.02935 0.000001000.00000 65 A38 -0.00327 -0.00075 0.000001000.00000 66 A39 -0.01581 0.02199 0.000001000.00000 67 A40 -0.02497 0.01911 0.000001000.00000 68 A41 0.00077 -0.01472 0.000001000.00000 69 A42 0.01692 0.01350 0.000001000.00000 70 A43 0.01031 -0.02312 0.000001000.00000 71 A44 0.00200 -0.00759 0.000001000.00000 72 A45 -0.00405 0.01145 0.000001000.00000 73 A46 -0.11159 0.10508 0.000001000.00000 74 A47 -0.10530 0.08762 0.000001000.00000 75 A48 -0.01680 0.01839 0.000001000.00000 76 A49 -0.00555 0.01509 0.000001000.00000 77 A50 0.02492 -0.03187 0.000001000.00000 78 A51 -0.01698 0.01410 0.000001000.00000 79 A52 -0.00488 0.01837 0.000001000.00000 80 A53 0.02460 -0.03132 0.000001000.00000 81 D1 -0.00221 -0.03204 0.000001000.00000 82 D2 -0.06028 0.00054 0.000001000.00000 83 D3 -0.16972 0.01718 0.000001000.00000 84 D4 -0.17695 0.10342 0.000001000.00000 85 D5 0.00294 -0.06279 0.000001000.00000 86 D6 -0.05514 -0.03021 0.000001000.00000 87 D7 -0.16457 -0.01356 0.000001000.00000 88 D8 -0.17180 0.07267 0.000001000.00000 89 D9 0.00459 0.03969 0.000001000.00000 90 D10 0.00049 0.06405 0.000001000.00000 91 D11 -0.00101 0.01176 0.000001000.00000 92 D12 -0.11327 0.01821 0.000001000.00000 93 D13 -0.17020 0.13171 0.000001000.00000 94 D14 0.11259 -0.00595 0.000001000.00000 95 D15 0.00033 0.00050 0.000001000.00000 96 D16 -0.05660 0.11401 0.000001000.00000 97 D17 0.11674 -0.04661 0.000001000.00000 98 D18 -0.05245 0.07334 0.000001000.00000 99 D19 0.17286 -0.11676 0.000001000.00000 100 D20 0.06060 -0.11031 0.000001000.00000 101 D21 0.00367 0.00320 0.000001000.00000 102 D22 0.02055 0.02895 0.000001000.00000 103 D23 0.03963 0.01645 0.000001000.00000 104 D24 0.03889 0.00535 0.000001000.00000 105 D25 -0.01337 0.01687 0.000001000.00000 106 D26 0.00570 0.00437 0.000001000.00000 107 D27 0.00497 -0.00673 0.000001000.00000 108 D28 0.02058 0.00757 0.000001000.00000 109 D29 0.03966 -0.00493 0.000001000.00000 110 D30 0.03892 -0.01603 0.000001000.00000 111 D31 0.17628 -0.00381 0.000001000.00000 112 D32 0.02233 0.03729 0.000001000.00000 113 D33 0.00392 0.01213 0.000001000.00000 114 D34 -0.00146 0.08916 0.000001000.00000 115 D35 0.04589 0.01570 0.000001000.00000 116 D36 0.04051 0.09273 0.000001000.00000 117 D37 0.17012 -0.10976 0.000001000.00000 118 D38 0.16473 -0.03273 0.000001000.00000 119 D39 0.01212 -0.01888 0.000001000.00000 120 D40 -0.00686 -0.00838 0.000001000.00000 121 D41 -0.00443 0.00131 0.000001000.00000 122 D42 -0.02168 -0.03241 0.000001000.00000 123 D43 -0.04066 -0.02191 0.000001000.00000 124 D44 -0.03823 -0.01222 0.000001000.00000 125 D45 -0.01634 -0.01792 0.000001000.00000 126 D46 -0.03532 -0.00742 0.000001000.00000 127 D47 -0.03288 0.00227 0.000001000.00000 128 D48 -0.00524 -0.03231 0.000001000.00000 129 D49 -0.00095 -0.09328 0.000001000.00000 130 D50 -0.00454 0.05607 0.000001000.00000 131 D51 -0.10000 0.12322 0.000001000.00000 132 D52 0.05307 -0.00920 0.000001000.00000 133 D53 -0.00794 0.03744 0.000001000.00000 134 D54 -0.10341 0.10459 0.000001000.00000 135 D55 0.04967 -0.02783 0.000001000.00000 136 D56 -0.00216 0.03016 0.000001000.00000 137 D57 -0.09763 0.09730 0.000001000.00000 138 D58 0.05545 -0.03512 0.000001000.00000 139 D59 -0.04305 -0.00852 0.000001000.00000 140 D60 -0.04563 -0.03579 0.000001000.00000 141 D61 -0.04049 -0.02283 0.000001000.00000 142 D62 -0.04173 0.00957 0.000001000.00000 143 D63 -0.04430 -0.01770 0.000001000.00000 144 D64 -0.03916 -0.00474 0.000001000.00000 145 D65 -0.04940 0.01496 0.000001000.00000 146 D66 -0.05198 -0.01230 0.000001000.00000 147 D67 -0.04683 0.00066 0.000001000.00000 148 D68 0.03703 -0.01443 0.000001000.00000 149 D69 0.05658 -0.00687 0.000001000.00000 150 D70 0.13586 -0.12258 0.000001000.00000 151 D71 0.15541 -0.11501 0.000001000.00000 152 D72 -0.01981 0.01141 0.000001000.00000 153 D73 -0.00026 0.01897 0.000001000.00000 154 D74 0.08368 -0.05222 0.000001000.00000 155 D75 0.09116 -0.02960 0.000001000.00000 156 D76 0.08920 -0.02639 0.000001000.00000 157 D77 0.16434 -0.11031 0.000001000.00000 158 D78 0.17182 -0.08769 0.000001000.00000 159 D79 0.16986 -0.08448 0.000001000.00000 160 D80 0.00292 0.03272 0.000001000.00000 161 D81 0.01041 0.05533 0.000001000.00000 162 D82 0.00845 0.05855 0.000001000.00000 163 D83 -0.03847 0.02681 0.000001000.00000 164 D84 -0.05912 0.02226 0.000001000.00000 165 D85 -0.14121 0.12328 0.000001000.00000 166 D86 -0.16187 0.11872 0.000001000.00000 167 D87 0.02376 -0.02019 0.000001000.00000 168 D88 0.00310 -0.02475 0.000001000.00000 169 D89 0.00913 -0.05012 0.000001000.00000 170 D90 -0.03965 -0.03968 0.000001000.00000 171 D91 0.02763 -0.07879 0.000001000.00000 172 D92 -0.02116 -0.06835 0.000001000.00000 173 D93 0.01668 -0.05396 0.000001000.00000 174 D94 -0.03211 -0.04352 0.000001000.00000 175 D95 -0.01512 -0.00366 0.000001000.00000 176 D96 0.00250 0.00585 0.000001000.00000 177 D97 -0.03154 -0.01590 0.000001000.00000 178 D98 -0.01392 -0.00639 0.000001000.00000 RFO step: Lambda0=7.094329733D-08 Lambda=-3.96258927D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.04984116 RMS(Int)= 0.00219507 Iteration 2 RMS(Cart)= 0.00235928 RMS(Int)= 0.00073985 Iteration 3 RMS(Cart)= 0.00000387 RMS(Int)= 0.00073984 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81452 -0.00009 0.00000 -0.00720 -0.00746 2.80706 R2 2.66232 0.00011 0.00000 0.00696 0.00719 2.66952 R3 2.30642 0.00019 0.00000 0.00300 0.00300 2.30942 R4 2.66148 0.00021 0.00000 0.00191 0.00074 2.66222 R5 4.08633 -0.00006 0.00000 0.03588 0.03642 4.12276 R6 5.13746 0.00001 0.00000 -0.19831 -0.20064 4.93682 R7 2.06549 -0.00005 0.00000 -0.00348 -0.00339 2.06210 R8 2.81461 -0.00010 0.00000 -0.00443 -0.00441 2.81020 R9 4.08607 -0.00006 0.00000 -0.01367 -0.01389 4.07218 R10 2.06549 -0.00004 0.00000 -0.00189 -0.00189 2.06359 R11 2.66226 0.00014 0.00000 0.00530 0.00570 2.66797 R12 2.30638 0.00024 0.00000 0.00479 0.00479 2.31117 R13 2.81692 -0.00011 0.00000 -0.00769 -0.00707 2.80985 R14 2.87775 0.00008 0.00000 0.00342 0.00384 2.88160 R15 2.12802 0.00000 0.00000 0.00128 0.00128 2.12931 R16 2.12113 -0.00001 0.00000 -0.00271 -0.00271 2.11842 R17 2.63255 -0.00002 0.00000 -0.00709 -0.00687 2.62568 R18 2.08325 -0.00003 0.00000 -0.00222 -0.00222 2.08102 R19 2.81686 -0.00003 0.00000 -0.00189 -0.00230 2.81456 R20 2.63251 -0.00003 0.00000 -0.01208 -0.01197 2.62054 R21 2.08321 -0.00001 0.00000 -0.00042 -0.00042 2.08279 R22 2.12788 0.00003 0.00000 0.00069 0.00069 2.12857 R23 2.12098 0.00004 0.00000 0.00166 0.00291 2.12389 R24 4.21260 0.00002 0.00000 -0.16341 -0.16199 4.05061 R25 2.64034 0.00006 0.00000 0.00864 0.00898 2.64932 R26 2.07988 0.00000 0.00000 -0.00074 -0.00074 2.07914 R27 2.07986 0.00001 0.00000 0.00035 0.00035 2.08020 A1 1.90321 -0.00014 0.00000 -0.01405 -0.01472 1.88850 A2 2.35186 0.00001 0.00000 0.00422 0.00453 2.35639 A3 2.02808 0.00013 0.00000 0.00991 0.01022 2.03829 A4 1.86723 0.00006 0.00000 0.00828 0.00868 1.87591 A5 1.74713 -0.00006 0.00000 0.00449 0.00498 1.75212 A6 2.55117 -0.00006 0.00000 0.03953 0.03974 2.59092 A7 2.10294 -0.00002 0.00000 -0.01190 -0.01150 2.09145 A8 1.87678 0.00001 0.00000 -0.00936 -0.00914 1.86764 A9 1.73256 0.00000 0.00000 -0.04069 -0.04150 1.69106 A10 2.20208 -0.00003 0.00000 0.00563 0.00470 2.20678 A11 1.54663 0.00001 0.00000 -0.00034 -0.00068 1.54595 A12 1.86729 0.00006 0.00000 0.00424 0.00430 1.87158 A13 1.87840 -0.00004 0.00000 0.00825 0.00734 1.88575 A14 2.20181 -0.00002 0.00000 -0.00103 -0.00116 2.20065 A15 1.74628 -0.00003 0.00000 -0.00966 -0.00862 1.73766 A16 2.10260 -0.00002 0.00000 -0.00390 -0.00382 2.09878 A17 1.54685 0.00003 0.00000 0.00132 0.00128 1.54812 A18 1.90315 -0.00014 0.00000 -0.01242 -0.01283 1.89032 A19 2.35196 0.00000 0.00000 -0.00098 -0.00101 2.35095 A20 2.02803 0.00014 0.00000 0.01369 0.01365 2.04168 A21 1.88385 0.00017 0.00000 0.01423 0.01415 1.89801 A22 1.98192 0.00003 0.00000 0.00174 -0.00133 1.98059 A23 1.87565 -0.00002 0.00000 -0.01382 -0.01278 1.86288 A24 1.92133 -0.00003 0.00000 0.00158 0.00236 1.92369 A25 1.90382 0.00001 0.00000 -0.00210 -0.00158 1.90224 A26 1.91879 0.00000 0.00000 0.00491 0.00612 1.92491 A27 1.85763 0.00001 0.00000 0.00764 0.00719 1.86482 A28 1.65504 0.00003 0.00000 0.02672 0.02614 1.68117 A29 1.68823 0.00000 0.00000 0.00420 0.00497 1.69320 A30 1.71235 -0.00003 0.00000 -0.01766 -0.01786 1.69449 A31 2.09315 -0.00002 0.00000 -0.01527 -0.01624 2.07692 A32 2.02875 0.00000 0.00000 0.00235 0.00323 2.03198 A33 2.09384 0.00002 0.00000 0.00769 0.00777 2.10161 A34 1.65476 0.00001 0.00000 -0.03255 -0.03354 1.62122 A35 1.68892 -0.00001 0.00000 -0.00628 -0.00594 1.68297 A36 1.71174 -0.00001 0.00000 0.00105 0.00181 1.71355 A37 2.09331 -0.00002 0.00000 0.01639 0.01569 2.10900 A38 2.02861 0.00001 0.00000 -0.00148 -0.00157 2.02704 A39 2.09389 0.00001 0.00000 -0.00029 -0.00028 2.09362 A40 1.98206 -0.00001 0.00000 -0.00002 -0.00329 1.97877 A41 1.90393 0.00001 0.00000 0.00253 0.00296 1.90689 A42 1.91851 0.00001 0.00000 0.00261 0.00515 1.92365 A43 1.87557 0.00000 0.00000 0.00664 0.00805 1.88362 A44 1.92066 0.00001 0.00000 -0.00467 -0.00468 1.91597 A45 1.85849 -0.00002 0.00000 -0.00744 -0.00847 1.85002 A46 1.37084 -0.00003 0.00000 0.06641 0.06629 1.43714 A47 1.74633 -0.00004 0.00000 0.07040 0.06885 1.81518 A48 2.06327 0.00001 0.00000 -0.00255 -0.00313 2.06014 A49 2.10731 -0.00003 0.00000 0.00435 0.00459 2.11191 A50 2.09996 0.00002 0.00000 -0.00026 0.00005 2.10001 A51 2.06322 0.00000 0.00000 0.00456 0.00392 2.06714 A52 2.10739 -0.00003 0.00000 -0.00151 -0.00119 2.10621 A53 2.09994 0.00003 0.00000 -0.00243 -0.00207 2.09787 D1 0.00583 -0.00001 0.00000 -0.03566 -0.03534 -0.02951 D2 -1.94867 -0.00002 0.00000 -0.02984 -0.03014 -1.97880 D3 -2.42559 -0.00002 0.00000 -0.02896 -0.02777 -2.45336 D4 2.68721 0.00000 0.00000 -0.02948 -0.02971 2.65751 D5 -3.12667 0.00002 0.00000 -0.04812 -0.04802 3.10850 D6 1.20202 0.00001 0.00000 -0.04231 -0.04281 1.15920 D7 0.72510 0.00001 0.00000 -0.04142 -0.04045 0.68465 D8 -0.44529 0.00003 0.00000 -0.04195 -0.04239 -0.48767 D9 -0.00908 0.00001 0.00000 0.03292 0.03290 0.02382 D10 3.12531 -0.00002 0.00000 0.04278 0.04294 -3.11494 D11 -0.00037 0.00001 0.00000 0.02350 0.02348 0.02310 D12 -1.86392 0.00004 0.00000 0.02919 0.02832 -1.83561 D13 2.64608 0.00004 0.00000 0.02123 0.02121 2.66729 D14 1.86345 -0.00002 0.00000 0.02818 0.02891 1.89236 D15 -0.00011 0.00000 0.00000 0.03386 0.03375 0.03365 D16 -1.77329 0.00000 0.00000 0.02590 0.02665 -1.74665 D17 2.76463 -0.00002 0.00000 0.04637 0.04608 2.81070 D18 -0.87211 0.00001 0.00000 0.04410 0.04381 -0.82830 D19 -2.64803 -0.00001 0.00000 0.02279 0.02277 -2.62526 D20 1.77160 0.00001 0.00000 0.02847 0.02761 1.79921 D21 -0.00159 0.00002 0.00000 0.02051 0.02051 0.01892 D22 3.05412 0.00002 0.00000 -0.00875 -0.00852 3.04560 D23 0.94311 0.00004 0.00000 -0.01827 -0.01770 0.92541 D24 -1.18034 0.00004 0.00000 -0.01670 -0.01640 -1.19674 D25 1.10706 -0.00002 0.00000 -0.01669 -0.01714 1.08992 D26 -1.00396 0.00000 0.00000 -0.02621 -0.02632 -1.03028 D27 -3.12741 -0.00001 0.00000 -0.02464 -0.02502 3.13076 D28 -1.12166 0.00000 0.00000 -0.02058 -0.01999 -1.14165 D29 3.05051 0.00002 0.00000 -0.03011 -0.02916 3.02134 D30 0.92706 0.00001 0.00000 -0.02854 -0.02786 0.89919 D31 1.21174 0.00001 0.00000 -0.05623 -0.05647 1.15527 D32 -1.24601 -0.00002 0.00000 -0.05735 -0.05635 -1.30235 D33 -0.00520 -0.00001 0.00000 -0.00413 -0.00389 -0.00908 D34 3.12555 0.00003 0.00000 0.03189 0.03197 -3.12566 D35 1.95075 -0.00004 0.00000 0.00234 0.00200 1.95275 D36 -1.20169 -0.00001 0.00000 0.03835 0.03786 -1.16383 D37 -2.68547 -0.00003 0.00000 -0.00280 -0.00250 -2.68796 D38 0.44528 0.00000 0.00000 0.03322 0.03336 0.47864 D39 -1.10665 0.00001 0.00000 -0.01728 -0.01641 -1.12306 D40 1.00414 0.00000 0.00000 -0.02714 -0.02695 0.97719 D41 3.12751 0.00001 0.00000 -0.02217 -0.02177 3.10574 D42 -3.05395 -0.00003 0.00000 -0.02056 -0.01985 -3.07379 D43 -0.94315 -0.00004 0.00000 -0.03041 -0.03039 -0.97354 D44 1.18022 -0.00003 0.00000 -0.02544 -0.02521 1.15500 D45 1.12221 -0.00001 0.00000 -0.01610 -0.01555 1.10666 D46 -3.05018 -0.00002 0.00000 -0.02595 -0.02609 -3.07627 D47 -0.92681 -0.00001 0.00000 -0.02098 -0.02091 -0.94772 D48 0.00885 0.00000 0.00000 -0.01821 -0.01843 -0.00959 D49 -3.12416 -0.00003 0.00000 -0.04664 -0.04697 3.11206 D50 1.19348 0.00001 0.00000 -0.08770 -0.08731 1.10618 D51 -0.56266 -0.00001 0.00000 -0.10572 -0.10525 -0.66790 D52 2.96510 -0.00002 0.00000 -0.09333 -0.09321 2.87189 D53 -2.98251 0.00002 0.00000 -0.09885 -0.09885 -3.08136 D54 1.54454 0.00000 0.00000 -0.11687 -0.11679 1.42775 D55 -1.21089 -0.00001 0.00000 -0.10448 -0.10475 -1.31564 D56 -0.96628 0.00000 0.00000 -0.09663 -0.09620 -1.06248 D57 -2.72242 -0.00001 0.00000 -0.11466 -0.11414 -2.83656 D58 0.80533 -0.00002 0.00000 -0.10226 -0.10210 0.70324 D59 0.00114 0.00001 0.00000 0.14572 0.14572 0.14686 D60 2.09246 0.00001 0.00000 0.15590 0.15590 2.24835 D61 -2.15901 0.00000 0.00000 0.14986 0.15032 -2.00870 D62 -2.09012 0.00001 0.00000 0.16360 0.16382 -1.92630 D63 0.00120 0.00001 0.00000 0.17379 0.17400 0.17520 D64 2.03291 0.00000 0.00000 0.16775 0.16842 2.20133 D65 2.16228 0.00000 0.00000 0.15282 0.15257 2.31486 D66 -2.02958 0.00000 0.00000 0.16301 0.16275 -1.86683 D67 0.00213 -0.00001 0.00000 0.15697 0.15717 0.15930 D68 -1.14993 -0.00002 0.00000 -0.01519 -0.01523 -1.16515 D69 1.82202 -0.00001 0.00000 -0.00503 -0.00485 1.81717 D70 0.58732 0.00001 0.00000 0.01540 0.01466 0.60198 D71 -2.72392 0.00001 0.00000 0.02557 0.02504 -2.69888 D72 -2.95487 0.00001 0.00000 0.00111 0.00084 -2.95403 D73 0.01708 0.00002 0.00000 0.01127 0.01121 0.02829 D74 -1.19569 0.00000 0.00000 -0.09139 -0.09075 -1.28645 D75 2.98014 0.00000 0.00000 -0.09917 -0.09803 2.88211 D76 0.96329 0.00001 0.00000 -0.09158 -0.08997 0.87331 D77 0.56112 -0.00001 0.00000 -0.11516 -0.11540 0.44572 D78 -1.54624 -0.00001 0.00000 -0.12293 -0.12268 -1.66892 D79 2.72010 0.00000 0.00000 -0.11534 -0.11462 2.60548 D80 -2.96644 0.00001 0.00000 -0.07539 -0.07529 -3.04173 D81 1.20938 0.00000 0.00000 -0.08316 -0.08256 1.12682 D82 -0.80747 0.00002 0.00000 -0.07557 -0.07451 -0.88198 D83 1.14981 0.00001 0.00000 -0.01327 -0.01368 1.13613 D84 -1.82223 0.00000 0.00000 -0.01721 -0.01799 -1.84022 D85 -0.58756 0.00001 0.00000 0.02519 0.02623 -0.56132 D86 2.72359 0.00000 0.00000 0.02125 0.02192 2.74551 D87 2.95447 -0.00001 0.00000 -0.01600 -0.01530 2.93917 D88 -0.01757 -0.00001 0.00000 -0.01994 -0.01961 -0.03718 D89 1.46936 0.00000 0.00000 0.02249 0.02125 1.49061 D90 1.60705 -0.00001 0.00000 0.06617 0.06666 1.67371 D91 -0.72617 0.00000 0.00000 0.02398 0.02513 -0.70104 D92 -0.58848 -0.00001 0.00000 0.06766 0.07054 -0.51794 D93 -2.75377 0.00001 0.00000 0.02264 0.02264 -2.73113 D94 -2.61608 0.00000 0.00000 0.06632 0.06805 -2.54802 D95 0.00056 -0.00001 0.00000 0.02278 0.02260 0.02316 D96 2.97335 0.00000 0.00000 0.02679 0.02697 3.00032 D97 -2.97213 -0.00001 0.00000 0.01219 0.01183 -2.96030 D98 0.00066 -0.00001 0.00000 0.01621 0.01621 0.01687 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.279809 0.001800 NO RMS Displacement 0.049693 0.001200 NO Predicted change in Energy=-1.213454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.901086 0.117366 -0.450568 2 6 0 0.697187 0.983364 -0.535317 3 6 0 0.154848 1.082193 0.761134 4 6 0 1.038225 0.302980 1.668835 5 8 0 2.082179 -0.255661 0.899850 6 8 0 1.031107 0.046016 2.864532 7 8 0 2.713496 -0.314501 -1.254928 8 6 0 -2.398822 0.631725 -0.153337 9 6 0 -1.613378 -0.146906 0.840500 10 6 0 -0.634001 -0.305162 -1.687410 11 6 0 -1.783709 0.631439 -1.548644 12 1 0 -3.420044 0.158119 -0.202723 13 1 0 -2.545414 1.683205 0.206646 14 1 0 -2.567506 0.331881 -2.300098 15 1 0 -1.463844 1.670860 -1.832316 16 6 0 -1.012311 -1.334752 0.442614 17 6 0 -0.520732 -1.417936 -0.867698 18 1 0 -0.093164 -0.271268 -2.647159 19 1 0 -1.853352 0.028589 1.900841 20 1 0 0.077869 -2.287223 -1.180379 21 1 0 -0.790025 -2.129068 1.170737 22 1 0 -0.436264 1.914255 1.149382 23 1 0 0.618961 1.728023 -1.329120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485432 0.000000 3 C 2.334194 1.408788 0.000000 4 C 2.295834 2.331848 1.487094 0.000000 5 O 1.412648 2.347997 2.350256 1.411828 0.000000 6 O 3.428097 3.542471 2.503154 1.223018 2.248497 7 O 1.222094 2.503556 3.544283 3.425814 2.246128 8 C 4.340752 3.139241 2.749620 3.904059 4.687860 9 C 3.753419 2.917035 2.154903 2.814166 3.697633 10 C 2.852188 2.181669 2.922740 3.798757 3.751533 11 C 3.879145 2.702875 3.048977 4.292246 4.661241 12 H 5.327056 4.212273 3.816122 4.837342 5.626842 13 H 4.759743 3.399228 2.821363 4.109196 5.065013 14 H 4.840981 3.767904 4.164772 5.362328 5.674896 15 H 3.955417 2.612453 3.113307 4.515474 4.873448 16 C 3.375546 3.041775 2.702840 2.896633 3.308984 17 C 2.897646 2.712940 3.059436 3.438880 3.354140 18 H 2.992170 2.580433 3.675572 4.498623 4.160966 19 H 4.430893 3.653999 2.538086 2.913818 4.070772 20 H 3.104641 3.390634 3.889520 3.968558 3.531551 21 H 3.862276 3.848331 3.372352 3.083091 3.439853 22 H 3.354379 2.233715 1.092006 2.245029 3.333671 23 H 2.238283 1.091219 2.236439 3.345783 3.323299 6 7 8 9 10 6 O 0.000000 7 O 4.464343 0.000000 8 C 4.605975 5.314569 0.000000 9 C 3.335749 4.810482 1.486910 0.000000 10 C 4.859639 3.375331 2.519074 2.715613 0.000000 11 C 5.267071 4.604990 1.524876 2.518501 1.489399 12 H 5.406789 6.241059 1.126781 2.108412 3.190763 13 H 4.747236 5.812329 1.121021 2.149365 3.345827 14 H 6.301202 5.422100 2.174154 3.317071 2.125948 15 H 5.561051 4.661031 2.184710 3.235828 2.148093 16 C 3.456554 4.219502 2.478831 1.389451 2.395867 17 C 4.298942 3.439149 2.870304 2.393185 1.386731 18 H 5.634128 3.133292 3.514343 3.806611 1.102167 19 H 3.041235 5.561716 2.209288 1.101230 3.804438 20 H 4.765918 3.292980 3.963467 3.394882 2.166196 21 H 3.304005 4.631539 3.458811 2.171619 3.394109 22 H 2.930057 4.546322 2.682088 2.393615 3.607257 23 H 4.537150 2.926514 3.419261 3.633998 2.414980 11 12 13 14 15 11 C 0.000000 12 H 2.170974 0.000000 13 H 2.183450 1.805117 0.000000 14 H 1.126390 2.270682 2.847865 0.000000 15 H 1.123913 2.961534 2.308098 1.797152 0.000000 16 C 2.902770 2.905564 3.393251 3.566339 3.796432 17 C 2.501747 3.366327 3.856246 3.050068 3.370551 18 H 2.208972 4.150635 4.240012 2.570332 2.512886 19 H 3.502460 2.626077 2.467184 4.271989 4.096978 20 H 3.481333 4.378459 4.956788 3.887349 4.297479 21 H 4.000355 3.746281 4.306308 4.611118 4.889971 22 H 3.277282 3.716874 2.321778 4.352588 3.163177 23 H 2.650191 4.477380 3.517649 3.611867 2.143490 16 17 18 19 20 16 C 0.000000 17 C 1.401959 0.000000 18 H 3.394485 2.159663 0.000000 19 H 2.166212 3.396045 4.885947 0.000000 20 H 2.174810 1.100796 2.498954 4.311208 0.000000 21 H 1.100232 2.175648 4.302716 2.513802 2.511174 22 H 3.374523 3.896055 4.394082 2.475594 4.831618 23 H 3.896239 3.377701 2.498302 4.408293 4.054270 21 22 23 21 H 0.000000 22 H 4.058825 0.000000 23 H 4.807460 2.700214 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 1.467656 -1.146558 -0.242003 2 6 0 0.289644 -0.704694 -1.031656 3 6 0 0.278624 0.704025 -1.023035 4 6 0 1.470640 1.149246 -0.253407 5 8 0 2.163790 0.003134 0.192945 6 8 0 1.929472 2.235978 0.069485 7 8 0 1.928516 -2.228313 0.091054 8 6 0 -2.411326 0.789472 -0.459760 9 6 0 -1.276992 1.351192 0.320407 10 6 0 -1.329003 -1.363532 0.274328 11 6 0 -2.374552 -0.730464 -0.576765 12 1 0 -3.355186 1.093295 0.075456 13 1 0 -2.450385 1.256895 -1.477934 14 1 0 -3.373246 -1.150988 -0.269316 15 1 0 -2.227401 -1.034039 -1.648851 16 6 0 -0.827241 0.666927 1.442939 17 6 0 -0.869000 -0.734242 1.421243 18 1 0 -1.196264 -2.450846 0.152263 19 1 0 -1.101595 2.433714 0.219965 20 1 0 -0.401419 -1.314743 2.231267 21 1 0 -0.313759 1.194732 2.260415 22 1 0 -0.151811 1.348617 -1.792257 23 1 0 -0.113849 -1.351253 -1.812626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2506846 0.8623359 0.6514245 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 468.6181451448 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006393 0.000878 0.001493 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.507117351635E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384827 -0.001637247 0.003987349 2 6 -0.000642317 0.002104524 0.001813941 3 6 0.002025371 0.003590428 -0.002899146 4 6 0.000783598 -0.004832527 -0.001020180 5 8 0.002662806 -0.002545408 0.002060426 6 8 0.002482374 0.001685748 -0.006896349 7 8 -0.002280768 0.001756623 0.004776129 8 6 -0.000570018 0.001870526 -0.002962385 9 6 -0.001094923 -0.001098952 0.002129346 10 6 -0.000209346 0.002538832 -0.002366988 11 6 -0.001852045 0.000785768 0.000198994 12 1 -0.000412406 0.000910236 -0.000333505 13 1 0.000203248 0.000627864 -0.000651905 14 1 0.000039066 -0.000480644 0.000821220 15 1 -0.000984475 -0.000243389 0.000429856 16 6 0.001885489 -0.002999647 -0.002759817 17 6 -0.000640703 -0.003049410 0.003982386 18 1 0.000029040 0.000071435 -0.000339168 19 1 -0.000371798 -0.000456878 0.000971737 20 1 0.000295065 0.000034836 0.000382894 21 1 0.000537243 0.000019675 0.000056795 22 1 -0.001072419 0.000730522 -0.000405092 23 1 -0.001196911 0.000617086 -0.000976538 ------------------------------------------------------------------- Cartesian Forces: Max 0.006896349 RMS 0.001995815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007110927 RMS 0.001351430 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05303 -0.00034 0.00630 0.00974 0.01221 Eigenvalues --- 0.01347 0.01822 0.01957 0.02147 0.02236 Eigenvalues --- 0.02973 0.03100 0.03257 0.03448 0.03600 Eigenvalues --- 0.03971 0.04137 0.04328 0.04777 0.05275 Eigenvalues --- 0.05349 0.05525 0.06321 0.06704 0.07166 Eigenvalues --- 0.07415 0.07479 0.08552 0.08747 0.09127 Eigenvalues --- 0.10131 0.10629 0.12374 0.13850 0.15680 Eigenvalues --- 0.15894 0.17745 0.21452 0.24894 0.24981 Eigenvalues --- 0.25539 0.27606 0.28770 0.29122 0.30328 Eigenvalues --- 0.31222 0.31297 0.31434 0.31447 0.32535 Eigenvalues --- 0.32677 0.32709 0.33124 0.34046 0.34058 Eigenvalues --- 0.34348 0.36722 0.37773 0.39287 0.41884 Eigenvalues --- 0.45680 0.96227 0.968151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D13 D16 D85 1 0.54480 0.52400 0.14048 0.13405 0.12791 D86 D37 R25 D19 D70 1 0.12482 -0.12195 0.12068 -0.11956 -0.11863 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00720 0.01433 0.00122 -0.05303 2 R2 -0.00357 0.01068 -0.00020 -0.00034 3 R3 0.00039 -0.00117 0.00216 0.00630 4 R4 0.05595 -0.11502 -0.00029 0.00974 5 R5 -0.32428 0.54480 -0.00066 0.01221 6 R6 0.18104 0.06208 -0.00037 0.01347 7 R7 -0.00004 -0.00663 -0.00017 0.01822 8 R8 0.00472 0.02053 -0.00008 0.01957 9 R9 -0.36636 0.52400 -0.00002 0.02147 10 R10 0.01001 -0.00418 -0.00026 0.02236 11 R11 -0.00494 0.00932 -0.00022 0.02973 12 R12 0.00027 0.00032 0.00030 0.03100 13 R13 0.01585 0.00623 -0.00010 0.03257 14 R14 0.00524 0.00898 -0.00012 0.03448 15 R15 -0.00230 0.00340 -0.00022 0.03600 16 R16 -0.00105 0.00253 -0.00055 0.03971 17 R17 0.04662 -0.09769 0.00081 0.04137 18 R18 0.00581 0.00059 -0.00098 0.04328 19 R19 0.01771 -0.00144 0.00063 0.04777 20 R20 0.04722 -0.09595 -0.00080 0.05275 21 R21 0.00569 -0.00016 0.00028 0.05349 22 R22 -0.00173 0.00348 -0.00058 0.05525 23 R23 0.00205 0.00438 0.00029 0.06321 24 R24 0.18106 -0.03654 -0.00038 0.06704 25 R25 -0.02984 0.12068 -0.00090 0.07166 26 R26 -0.00206 0.00235 -0.00020 0.07415 27 R27 -0.00212 0.00244 0.00004 0.07479 28 A1 0.01031 -0.01324 -0.00044 0.08552 29 A2 -0.00602 0.00703 -0.00128 0.08747 30 A3 -0.00427 0.00617 0.00003 0.09127 31 A4 -0.01511 0.02110 0.00010 0.10131 32 A5 0.09629 -0.00406 -0.00001 0.10629 33 A6 0.06956 -0.05083 -0.00093 0.12374 34 A7 -0.01227 0.00276 0.00020 0.13850 35 A8 0.02004 -0.02511 -0.00001 0.15680 36 A9 0.01742 0.00382 -0.00022 0.15894 37 A10 -0.05059 0.03794 -0.00033 0.17745 38 A11 0.04596 -0.09038 0.00604 0.21452 39 A12 -0.00682 0.01659 0.00214 0.24894 40 A13 0.00326 -0.00205 0.00002 0.24981 41 A14 -0.04669 0.03607 -0.00620 0.25539 42 A15 0.09890 -0.00942 0.00443 0.27606 43 A16 -0.02295 0.01029 0.00008 0.28770 44 A17 0.05329 -0.10705 0.00182 0.29122 45 A18 0.00674 -0.01266 0.00241 0.30328 46 A19 -0.00388 0.00377 0.00034 0.31222 47 A20 -0.00275 0.00766 0.00000 0.31297 48 A21 0.00488 -0.01254 0.00053 0.31434 49 A22 -0.00764 0.01766 -0.00023 0.31447 50 A23 0.00361 -0.01268 -0.00151 0.32535 51 A24 -0.00227 0.00517 0.00047 0.32677 52 A25 -0.00008 -0.01611 0.00007 0.32709 53 A26 0.00352 0.00547 -0.00006 0.33124 54 A27 0.00353 -0.00160 -0.00023 0.34046 55 A28 0.06136 -0.08520 -0.00099 0.34058 56 A29 0.05419 -0.01749 0.00606 0.34348 57 A30 0.01795 -0.02463 -0.00461 0.36722 58 A31 -0.03835 0.03201 -0.00092 0.37773 59 A32 -0.00033 0.00230 0.00003 0.39287 60 A33 -0.01507 0.01641 0.00474 0.41884 61 A34 0.07985 -0.07982 -0.00587 0.45680 62 A35 0.03329 -0.01891 0.00002 0.96227 63 A36 0.03041 -0.03885 -0.00908 0.96815 64 A37 -0.03661 0.02807 0.000001000.00000 65 A38 0.00039 0.00103 0.000001000.00000 66 A39 -0.01357 0.01831 0.000001000.00000 67 A40 -0.01910 0.01760 0.000001000.00000 68 A41 -0.00025 -0.01515 0.000001000.00000 69 A42 0.01318 0.00834 0.000001000.00000 70 A43 0.00723 -0.01960 0.000001000.00000 71 A44 0.00180 0.00186 0.000001000.00000 72 A45 -0.00192 0.00538 0.000001000.00000 73 A46 -0.12024 0.10573 0.000001000.00000 74 A47 -0.11330 0.08360 0.000001000.00000 75 A48 -0.01630 0.01661 0.000001000.00000 76 A49 -0.00576 0.01177 0.000001000.00000 77 A50 0.02365 -0.02742 0.000001000.00000 78 A51 -0.01618 0.01482 0.000001000.00000 79 A52 -0.00490 0.01343 0.000001000.00000 80 A53 0.02299 -0.02742 0.000001000.00000 81 D1 -0.00014 -0.02433 0.000001000.00000 82 D2 -0.05689 -0.00192 0.000001000.00000 83 D3 -0.17302 0.02342 0.000001000.00000 84 D4 -0.16483 0.10605 0.000001000.00000 85 D5 0.00686 -0.03806 0.000001000.00000 86 D6 -0.04990 -0.01564 0.000001000.00000 87 D7 -0.16602 0.00969 0.000001000.00000 88 D8 -0.15783 0.09233 0.000001000.00000 89 D9 0.00190 0.02908 0.000001000.00000 90 D10 -0.00363 0.03994 0.000001000.00000 91 D11 -0.00140 0.00964 0.000001000.00000 92 D12 -0.11183 0.01401 0.000001000.00000 93 D13 -0.16258 0.14048 0.000001000.00000 94 D14 0.10943 0.00321 0.000001000.00000 95 D15 -0.00100 0.00758 0.000001000.00000 96 D16 -0.05176 0.13405 0.000001000.00000 97 D17 0.11287 -0.04133 0.000001000.00000 98 D18 -0.04832 0.08950 0.000001000.00000 99 D19 0.16345 -0.11956 0.000001000.00000 100 D20 0.05302 -0.11520 0.000001000.00000 101 D21 0.00227 0.01127 0.000001000.00000 102 D22 0.01682 0.02104 0.000001000.00000 103 D23 0.03668 0.00800 0.000001000.00000 104 D24 0.03608 0.00214 0.000001000.00000 105 D25 -0.01202 0.00769 0.000001000.00000 106 D26 0.00784 -0.00536 0.000001000.00000 107 D27 0.00724 -0.01122 0.000001000.00000 108 D28 0.02085 0.00570 0.000001000.00000 109 D29 0.04071 -0.00735 0.000001000.00000 110 D30 0.04011 -0.01321 0.000001000.00000 111 D31 0.18187 -0.01609 0.000001000.00000 112 D32 0.02604 0.02346 0.000001000.00000 113 D33 0.00223 0.00837 0.000001000.00000 114 D34 -0.00390 0.07305 0.000001000.00000 115 D35 0.04372 0.00746 0.000001000.00000 116 D36 0.03759 0.07215 0.000001000.00000 117 D37 0.16062 -0.12195 0.000001000.00000 118 D38 0.15449 -0.05727 0.000001000.00000 119 D39 0.01274 -0.02659 0.000001000.00000 120 D40 -0.00308 -0.01488 0.000001000.00000 121 D41 -0.00254 -0.00734 0.000001000.00000 122 D42 -0.02214 -0.04021 0.000001000.00000 123 D43 -0.03796 -0.02851 0.000001000.00000 124 D44 -0.03741 -0.02096 0.000001000.00000 125 D45 -0.01571 -0.03050 0.000001000.00000 126 D46 -0.03153 -0.01879 0.000001000.00000 127 D47 -0.03098 -0.01124 0.000001000.00000 128 D48 -0.00234 -0.02391 0.000001000.00000 129 D49 0.00250 -0.07550 0.000001000.00000 130 D50 0.00269 0.05244 0.000001000.00000 131 D51 -0.08789 0.11572 0.000001000.00000 132 D52 0.05545 -0.02008 0.000001000.00000 133 D53 0.00046 0.03440 0.000001000.00000 134 D54 -0.09012 0.09767 0.000001000.00000 135 D55 0.05322 -0.03813 0.000001000.00000 136 D56 0.00547 0.02813 0.000001000.00000 137 D57 -0.08511 0.09141 0.000001000.00000 138 D58 0.05823 -0.04440 0.000001000.00000 139 D59 -0.05767 0.00096 0.000001000.00000 140 D60 -0.06123 -0.02310 0.000001000.00000 141 D61 -0.05618 -0.02065 0.000001000.00000 142 D62 -0.05735 0.01683 0.000001000.00000 143 D63 -0.06090 -0.00723 0.000001000.00000 144 D64 -0.05585 -0.00478 0.000001000.00000 145 D65 -0.06361 0.02513 0.000001000.00000 146 D66 -0.06716 0.00108 0.000001000.00000 147 D67 -0.06211 0.00352 0.000001000.00000 148 D68 0.03710 -0.01640 0.000001000.00000 149 D69 0.05056 -0.01207 0.000001000.00000 150 D70 0.13165 -0.11863 0.000001000.00000 151 D71 0.14511 -0.11429 0.000001000.00000 152 D72 -0.01442 0.01964 0.000001000.00000 153 D73 -0.00096 0.02398 0.000001000.00000 154 D74 0.09154 -0.05163 0.000001000.00000 155 D75 0.09899 -0.03002 0.000001000.00000 156 D76 0.09635 -0.02663 0.000001000.00000 157 D77 0.17415 -0.11861 0.000001000.00000 158 D78 0.18160 -0.09699 0.000001000.00000 159 D79 0.17897 -0.09360 0.000001000.00000 160 D80 0.01671 0.03246 0.000001000.00000 161 D81 0.02416 0.05407 0.000001000.00000 162 D82 0.02152 0.05746 0.000001000.00000 163 D83 -0.03451 0.02739 0.000001000.00000 164 D84 -0.04972 0.02430 0.000001000.00000 165 D85 -0.14230 0.12791 0.000001000.00000 166 D86 -0.15752 0.12482 0.000001000.00000 167 D87 0.01860 -0.02560 0.000001000.00000 168 D88 0.00339 -0.02868 0.000001000.00000 169 D89 0.00512 -0.04379 0.000001000.00000 170 D90 -0.05092 -0.02717 0.000001000.00000 171 D91 0.01895 -0.07349 0.000001000.00000 172 D92 -0.03709 -0.05687 0.000001000.00000 173 D93 0.01061 -0.05434 0.000001000.00000 174 D94 -0.04543 -0.03772 0.000001000.00000 175 D95 -0.01855 -0.00379 0.000001000.00000 176 D96 -0.00611 0.00325 0.000001000.00000 177 D97 -0.02916 -0.01178 0.000001000.00000 178 D98 -0.01672 -0.00474 0.000001000.00000 RFO step: Lambda0=2.808766067D-05 Lambda=-1.62635449D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.904 Iteration 1 RMS(Cart)= 0.05177628 RMS(Int)= 0.00266755 Iteration 2 RMS(Cart)= 0.00249907 RMS(Int)= 0.00095686 Iteration 3 RMS(Cart)= 0.00001071 RMS(Int)= 0.00095683 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00095683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80706 0.00249 0.00000 0.00184 0.00215 2.80921 R2 2.66952 -0.00290 0.00000 -0.01735 -0.01790 2.65162 R3 2.30942 -0.00528 0.00000 -0.01151 -0.01151 2.29791 R4 2.66222 -0.00505 0.00000 -0.02194 -0.02196 2.64026 R5 4.12276 0.00120 0.00000 -0.02065 -0.01974 4.10301 R6 4.93682 0.00095 0.00000 -0.12938 -0.13156 4.80527 R7 2.06210 0.00108 0.00000 0.00703 0.00753 2.06964 R8 2.81020 0.00240 0.00000 0.00263 0.00270 2.81290 R9 4.07218 0.00194 0.00000 -0.02294 -0.02319 4.04898 R10 2.06359 0.00099 0.00000 0.00417 0.00417 2.06776 R11 2.66797 -0.00355 0.00000 -0.02349 -0.02403 2.64394 R12 2.31117 -0.00711 0.00000 -0.01431 -0.01431 2.29686 R13 2.80985 0.00415 0.00000 0.02280 0.02214 2.83200 R14 2.88160 -0.00155 0.00000 -0.00715 -0.00697 2.87462 R15 2.12931 0.00001 0.00000 0.00008 0.00008 2.12939 R16 2.11842 0.00035 0.00000 0.00150 0.00150 2.11993 R17 2.62568 0.00280 0.00000 0.01820 0.01850 2.64418 R18 2.08102 0.00094 0.00000 0.00450 0.00450 2.08553 R19 2.81456 0.00130 0.00000 0.00683 0.00598 2.82053 R20 2.62054 0.00377 0.00000 0.01821 0.01837 2.63891 R21 2.08279 0.00031 0.00000 0.00142 0.00142 2.08421 R22 2.12857 -0.00045 0.00000 -0.00197 -0.00197 2.12660 R23 2.12389 -0.00037 0.00000 0.00513 0.00339 2.12728 R24 4.05061 -0.00034 0.00000 -0.19136 -0.18784 3.86277 R25 2.64932 -0.00292 0.00000 -0.01554 -0.01505 2.63427 R26 2.07914 0.00013 0.00000 -0.00070 -0.00070 2.07844 R27 2.08020 0.00002 0.00000 -0.00018 -0.00018 2.08002 A1 1.88850 0.00399 0.00000 0.02789 0.02727 1.91577 A2 2.35639 -0.00014 0.00000 -0.00049 -0.00018 2.35621 A3 2.03829 -0.00385 0.00000 -0.02739 -0.02708 2.01121 A4 1.87591 -0.00168 0.00000 -0.00891 -0.01143 1.86448 A5 1.75212 0.00108 0.00000 0.06455 0.06400 1.81611 A6 2.59092 0.00137 0.00000 0.08975 0.08955 2.68047 A7 2.09145 0.00108 0.00000 0.00987 0.01350 2.10495 A8 1.86764 0.00041 0.00000 0.01359 0.01314 1.88078 A9 1.69106 0.00047 0.00000 -0.03390 -0.03572 1.65534 A10 2.20678 0.00034 0.00000 -0.01133 -0.01246 2.19432 A11 1.54595 -0.00064 0.00000 -0.04687 -0.04674 1.49921 A12 1.87158 -0.00171 0.00000 -0.01506 -0.01421 1.85737 A13 1.88575 0.00055 0.00000 -0.00791 -0.00820 1.87754 A14 2.20065 0.00018 0.00000 -0.00549 -0.00674 2.19391 A15 1.73766 0.00042 0.00000 0.02350 0.02287 1.76053 A16 2.09878 0.00143 0.00000 0.03151 0.03184 2.13061 A17 1.54812 -0.00047 0.00000 -0.02934 -0.02910 1.51903 A18 1.89032 0.00421 0.00000 0.03204 0.03003 1.92035 A19 2.35095 0.00014 0.00000 -0.00448 -0.00498 2.34597 A20 2.04168 -0.00433 0.00000 -0.02588 -0.02624 2.01543 A21 1.89801 -0.00480 0.00000 -0.03359 -0.03570 1.86230 A22 1.98059 -0.00060 0.00000 -0.00878 -0.01050 1.97008 A23 1.86288 0.00045 0.00000 0.00643 0.00680 1.86968 A24 1.92369 0.00087 0.00000 0.01589 0.01644 1.94013 A25 1.90224 -0.00008 0.00000 -0.00675 -0.00638 1.89587 A26 1.92491 -0.00039 0.00000 -0.00729 -0.00659 1.91832 A27 1.86482 -0.00023 0.00000 0.00121 0.00082 1.86564 A28 1.68117 -0.00088 0.00000 0.01597 0.01563 1.69681 A29 1.69320 0.00005 0.00000 0.00736 0.00773 1.70093 A30 1.69449 0.00050 0.00000 -0.03171 -0.03173 1.66276 A31 2.07692 0.00041 0.00000 -0.00902 -0.00986 2.06705 A32 2.03198 0.00031 0.00000 0.01496 0.01574 2.04772 A33 2.10161 -0.00060 0.00000 -0.00251 -0.00243 2.09918 A34 1.62122 -0.00021 0.00000 -0.01866 -0.01923 1.60199 A35 1.68297 -0.00008 0.00000 -0.01720 -0.01676 1.66622 A36 1.71355 0.00026 0.00000 -0.00348 -0.00324 1.71031 A37 2.10900 0.00034 0.00000 0.01607 0.01477 2.12376 A38 2.02704 -0.00002 0.00000 0.00107 0.00163 2.02867 A39 2.09362 -0.00030 0.00000 -0.00324 -0.00339 2.09023 A40 1.97877 0.00025 0.00000 -0.00390 -0.00475 1.97402 A41 1.90689 -0.00021 0.00000 -0.00330 -0.00355 1.90334 A42 1.92365 -0.00021 0.00000 -0.00417 -0.00348 1.92017 A43 1.88362 0.00008 0.00000 0.01341 0.01442 1.89805 A44 1.91597 -0.00013 0.00000 0.00601 0.00543 1.92141 A45 1.85002 0.00023 0.00000 -0.00806 -0.00809 1.84193 A46 1.43714 0.00026 0.00000 0.02992 0.03056 1.46770 A47 1.81518 0.00032 0.00000 0.02062 0.01881 1.83399 A48 2.06014 -0.00027 0.00000 -0.00700 -0.00709 2.05305 A49 2.11191 0.00030 0.00000 0.00688 0.00691 2.11881 A50 2.10001 -0.00008 0.00000 0.00098 0.00102 2.10103 A51 2.06714 0.00004 0.00000 0.00271 0.00248 2.06962 A52 2.10621 0.00025 0.00000 0.00031 0.00043 2.10664 A53 2.09787 -0.00033 0.00000 -0.00275 -0.00264 2.09523 D1 -0.02951 0.00038 0.00000 0.07497 0.07526 0.04574 D2 -1.97880 0.00003 0.00000 0.03636 0.03760 -1.94120 D3 -2.45336 0.00053 0.00000 -0.00760 -0.01068 -2.46404 D4 2.65751 -0.00010 0.00000 0.05116 0.05122 2.70873 D5 3.10850 0.00045 0.00000 0.07917 0.07994 -3.09475 D6 1.15920 0.00009 0.00000 0.04056 0.04228 1.20149 D7 0.68465 0.00060 0.00000 -0.00341 -0.00600 0.67865 D8 -0.48767 -0.00004 0.00000 0.05536 0.05590 -0.43177 D9 0.02382 -0.00021 0.00000 -0.10867 -0.10777 -0.08395 D10 -3.11494 -0.00027 0.00000 -0.11203 -0.11147 3.05678 D11 0.02310 -0.00054 0.00000 -0.01431 -0.01335 0.00975 D12 -1.83561 -0.00050 0.00000 -0.03110 -0.02969 -1.86530 D13 2.66729 -0.00041 0.00000 0.01705 0.01832 2.68561 D14 1.89236 0.00016 0.00000 0.06056 0.05999 1.95235 D15 0.03365 0.00019 0.00000 0.04377 0.04365 0.07730 D16 -1.74665 0.00028 0.00000 0.09193 0.09167 -1.65498 D17 2.81070 0.00020 0.00000 0.07618 0.07375 2.88445 D18 -0.82830 0.00033 0.00000 0.10754 0.10542 -0.72288 D19 -2.62526 -0.00020 0.00000 0.00434 0.00353 -2.62173 D20 1.79921 -0.00017 0.00000 -0.01245 -0.01281 1.78640 D21 0.01892 -0.00007 0.00000 0.03570 0.03521 0.05413 D22 3.04560 -0.00092 0.00000 -0.00701 -0.00897 3.03663 D23 0.92541 -0.00122 0.00000 -0.01807 -0.01919 0.90622 D24 -1.19674 -0.00095 0.00000 -0.00986 -0.01116 -1.20791 D25 1.08992 0.00035 0.00000 -0.02774 -0.02857 1.06135 D26 -1.03028 0.00005 0.00000 -0.03879 -0.03878 -1.06906 D27 3.13076 0.00032 0.00000 -0.03058 -0.03075 3.10000 D28 -1.14165 0.00014 0.00000 -0.00121 -0.00100 -1.14265 D29 3.02134 -0.00017 0.00000 -0.01226 -0.01121 3.01013 D30 0.89919 0.00011 0.00000 -0.00405 -0.00319 0.89601 D31 1.15527 -0.00054 0.00000 0.00891 0.01193 1.16719 D32 -1.30235 0.00008 0.00000 -0.06925 -0.06876 -1.37112 D33 -0.00908 0.00036 0.00000 -0.05211 -0.05364 -0.06273 D34 -3.12566 -0.00077 0.00000 -0.14039 -0.14066 3.01686 D35 1.95275 0.00060 0.00000 -0.05590 -0.05797 1.89478 D36 -1.16383 -0.00053 0.00000 -0.14419 -0.14499 -1.30882 D37 -2.68796 0.00059 0.00000 -0.06976 -0.07145 -2.75941 D38 0.47864 -0.00054 0.00000 -0.15804 -0.15847 0.32017 D39 -1.12306 -0.00027 0.00000 -0.02792 -0.02694 -1.15000 D40 0.97719 -0.00001 0.00000 -0.03240 -0.03209 0.94510 D41 3.10574 -0.00051 0.00000 -0.04040 -0.03986 3.06588 D42 -3.07379 0.00126 0.00000 -0.01876 -0.01823 -3.09202 D43 -0.97354 0.00152 0.00000 -0.02324 -0.02337 -0.99691 D44 1.15500 0.00103 0.00000 -0.03124 -0.03115 1.12386 D45 1.10666 -0.00014 0.00000 -0.04717 -0.04668 1.05999 D46 -3.07627 0.00012 0.00000 -0.05165 -0.05182 -3.12809 D47 -0.94772 -0.00037 0.00000 -0.05965 -0.05960 -1.00732 D48 -0.00959 -0.00009 0.00000 0.10026 0.09993 0.09035 D49 3.11206 0.00086 0.00000 0.17085 0.16893 -3.00220 D50 1.10618 -0.00007 0.00000 -0.06286 -0.06273 1.04345 D51 -0.66790 0.00029 0.00000 -0.07880 -0.07854 -0.74644 D52 2.87189 0.00010 0.00000 -0.08730 -0.08718 2.78472 D53 -3.08136 -0.00022 0.00000 -0.07218 -0.07235 3.12947 D54 1.42775 0.00014 0.00000 -0.08812 -0.08816 1.33958 D55 -1.31564 -0.00005 0.00000 -0.09661 -0.09680 -1.41244 D56 -1.06248 0.00022 0.00000 -0.05908 -0.05890 -1.12138 D57 -2.83656 0.00057 0.00000 -0.07501 -0.07471 -2.91127 D58 0.70324 0.00038 0.00000 -0.08351 -0.08335 0.61989 D59 0.14686 -0.00048 0.00000 0.10344 0.10287 0.24973 D60 2.24835 -0.00037 0.00000 0.11562 0.11558 2.36393 D61 -2.00870 -0.00034 0.00000 0.10158 0.10185 -1.90685 D62 -1.92630 -0.00063 0.00000 0.10551 0.10519 -1.82111 D63 0.17520 -0.00051 0.00000 0.11769 0.11790 0.29310 D64 2.20133 -0.00048 0.00000 0.10366 0.10417 2.30550 D65 2.31486 -0.00008 0.00000 0.11222 0.11165 2.42650 D66 -1.86683 0.00003 0.00000 0.12440 0.12436 -1.74248 D67 0.15930 0.00006 0.00000 0.11037 0.11062 0.26992 D68 -1.16515 0.00071 0.00000 -0.00250 -0.00228 -1.16743 D69 1.81717 0.00027 0.00000 0.00361 0.00385 1.82102 D70 0.60198 -0.00019 0.00000 0.01836 0.01807 0.62005 D71 -2.69888 -0.00063 0.00000 0.02447 0.02420 -2.67468 D72 -2.95403 0.00023 0.00000 0.03116 0.03112 -2.92292 D73 0.02829 -0.00021 0.00000 0.03728 0.03724 0.06553 D74 -1.28645 0.00028 0.00000 -0.05601 -0.05583 -1.34227 D75 2.88211 0.00033 0.00000 -0.05875 -0.05839 2.82372 D76 0.87331 0.00009 0.00000 -0.05971 -0.05968 0.81363 D77 0.44572 0.00011 0.00000 -0.08526 -0.08554 0.36018 D78 -1.66892 0.00017 0.00000 -0.08800 -0.08810 -1.75702 D79 2.60548 -0.00008 0.00000 -0.08895 -0.08939 2.51608 D80 -3.04173 0.00010 0.00000 -0.04276 -0.04265 -3.08439 D81 1.12682 0.00015 0.00000 -0.04551 -0.04522 1.08160 D82 -0.88198 -0.00009 0.00000 -0.04646 -0.04651 -0.92849 D83 1.13613 -0.00034 0.00000 -0.00353 -0.00415 1.13198 D84 -1.84022 -0.00002 0.00000 -0.00512 -0.00572 -1.84594 D85 -0.56132 -0.00011 0.00000 0.02603 0.02648 -0.53485 D86 2.74551 0.00021 0.00000 0.02445 0.02491 2.77042 D87 2.93917 -0.00016 0.00000 -0.01911 -0.01903 2.92014 D88 -0.03718 0.00017 0.00000 -0.02069 -0.02060 -0.05778 D89 1.49061 -0.00005 0.00000 0.02328 0.02304 1.51365 D90 1.67371 0.00009 0.00000 0.06781 0.06914 1.74285 D91 -0.70104 -0.00013 0.00000 0.02694 0.02773 -0.67331 D92 -0.51794 0.00001 0.00000 0.07147 0.07383 -0.44411 D93 -2.73113 -0.00028 0.00000 0.01259 0.01251 -2.71862 D94 -2.54802 -0.00014 0.00000 0.05712 0.05861 -2.48942 D95 0.02316 -0.00010 0.00000 0.00520 0.00517 0.02833 D96 3.00032 -0.00037 0.00000 0.00707 0.00703 3.00735 D97 -2.96030 0.00030 0.00000 -0.00144 -0.00146 -2.96176 D98 0.01687 0.00003 0.00000 0.00043 0.00039 0.01726 Item Value Threshold Converged? Maximum Force 0.007111 0.000450 NO RMS Force 0.001351 0.000300 NO Maximum Displacement 0.306448 0.001800 NO RMS Displacement 0.051806 0.001200 NO Predicted change in Energy=-1.009965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914814 0.098458 -0.406755 2 6 0 0.690480 0.930913 -0.540609 3 6 0 0.152216 1.067658 0.741439 4 6 0 1.059858 0.327315 1.660011 5 8 0 2.070286 -0.305643 0.927947 6 8 0 1.135946 0.208181 2.867208 7 8 0 2.776731 -0.292166 -1.170413 8 6 0 -2.423300 0.613356 -0.155318 9 6 0 -1.605433 -0.153834 0.838864 10 6 0 -0.665110 -0.307500 -1.699447 11 6 0 -1.778317 0.672490 -1.531728 12 1 0 -3.415635 0.087122 -0.245199 13 1 0 -2.637024 1.651779 0.211387 14 1 0 -2.561432 0.467647 -2.313505 15 1 0 -1.409867 1.715576 -1.740136 16 6 0 -1.014810 -1.354786 0.430512 17 6 0 -0.549392 -1.433147 -0.881156 18 1 0 -0.123648 -0.270639 -2.659598 19 1 0 -1.800672 0.034653 1.908592 20 1 0 0.033335 -2.307920 -1.207867 21 1 0 -0.789680 -2.156150 1.149420 22 1 0 -0.473626 1.896381 1.086167 23 1 0 0.596671 1.657794 -1.354440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486571 0.000000 3 C 2.316128 1.397167 0.000000 4 C 2.248299 2.311602 1.488522 0.000000 5 O 1.403174 2.364232 2.366375 1.399113 0.000000 6 O 3.367121 3.511979 2.495059 1.215444 2.213083 7 O 1.216002 2.499003 3.520281 3.367894 2.214128 8 C 4.375795 3.153557 2.764751 3.938228 4.712785 9 C 3.742640 2.889782 2.142630 2.830117 3.679930 10 C 2.914081 2.171221 2.918392 3.829422 3.792835 11 C 3.903113 2.672837 3.008389 4.285042 4.671026 12 H 5.332909 4.202313 3.829422 4.870068 5.623688 13 H 4.849138 3.486751 2.898623 4.185649 5.148177 14 H 4.879424 3.732654 4.129962 5.377943 5.705944 15 H 3.930202 2.542837 3.003019 4.425813 4.828609 16 C 3.375742 3.012559 2.706817 2.940303 3.296355 17 C 2.939929 2.691103 3.062531 3.485176 3.377400 18 H 3.060533 2.568394 3.665269 4.518547 4.205360 19 H 4.378326 3.606620 2.498623 2.886187 4.007715 20 H 3.157910 3.371515 3.899802 4.027771 3.566508 21 H 3.849575 3.817988 3.383276 3.138327 3.413624 22 H 3.341555 2.221187 1.094211 2.267783 3.368298 23 H 2.251030 1.095206 2.222275 3.327406 3.352001 6 7 8 9 10 6 O 0.000000 7 O 4.386902 0.000000 8 C 4.687010 5.375008 0.000000 9 C 3.429342 4.822830 1.498628 0.000000 10 C 4.935997 3.482295 2.514666 2.711244 0.000000 11 C 5.297088 4.670071 1.521185 2.516427 1.492562 12 H 5.515308 6.272581 1.126823 2.123696 3.136232 13 H 4.834528 5.915829 1.121817 2.172130 3.373204 14 H 6.370063 5.511801 2.167506 3.352253 2.138681 15 H 5.475493 4.677950 2.180272 3.191267 2.156190 16 C 3.606398 4.250636 2.490105 1.399240 2.399130 17 C 4.425444 3.528257 2.868196 2.389630 1.396450 18 H 5.688711 3.260419 3.513015 3.801128 1.102919 19 H 3.093990 5.526273 2.232104 1.103614 3.797962 20 H 4.914544 3.404539 3.959390 3.393340 2.175122 21 H 3.499841 4.644927 3.470047 2.184300 3.398393 22 H 2.934765 4.521804 2.643609 2.354895 3.557163 23 H 4.496054 2.930678 3.413059 3.597477 2.360827 11 12 13 14 15 11 C 0.000000 12 H 2.163013 0.000000 13 H 2.175967 1.806338 0.000000 14 H 1.125347 2.269879 2.789796 0.000000 15 H 1.125707 2.984930 2.306171 1.792256 0.000000 16 C 2.922871 2.880910 3.423306 3.639083 3.780860 17 C 2.523332 3.306207 3.881833 3.116559 3.375310 18 H 2.213485 4.098109 4.272623 2.570533 2.538666 19 H 3.499019 2.692522 2.488993 4.311884 4.036267 20 H 3.502829 4.307940 4.982400 3.957148 4.307512 21 H 4.020841 3.724631 4.335079 4.692043 4.870774 22 H 3.170726 3.701537 2.346351 4.237687 2.982823 23 H 2.577367 4.449273 3.592859 3.508543 2.044089 16 17 18 19 20 16 C 0.000000 17 C 1.393997 0.000000 18 H 3.393866 2.166919 0.000000 19 H 2.175509 3.391583 4.875857 0.000000 20 H 2.165954 1.100699 2.506527 4.308543 0.000000 21 H 1.099863 2.168805 4.302020 2.529440 2.501438 22 H 3.360484 3.868057 4.341570 2.429705 4.816197 23 H 3.854680 3.330372 2.437449 4.362249 4.008206 21 22 23 21 H 0.000000 22 H 4.065330 0.000000 23 H 4.768381 2.675635 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 1.477271 -1.125687 -0.233657 2 6 0 0.274975 -0.689367 -0.991286 3 6 0 0.275295 0.707760 -0.980768 4 6 0 1.489308 1.122566 -0.225914 5 8 0 2.151721 -0.004340 0.272895 6 8 0 2.033087 2.187591 -0.008358 7 8 0 1.983939 -2.198855 0.031410 8 6 0 -2.432390 0.829171 -0.435287 9 6 0 -1.270807 1.345036 0.358751 10 6 0 -1.390105 -1.360516 0.229889 11 6 0 -2.376679 -0.674921 -0.655759 12 1 0 -3.366284 1.073337 0.146051 13 1 0 -2.515044 1.357092 -1.421664 14 1 0 -3.396525 -1.111830 -0.467528 15 1 0 -2.147672 -0.897948 -1.735125 16 6 0 -0.852927 0.616706 1.478029 17 6 0 -0.933466 -0.773383 1.411764 18 1 0 -1.266858 -2.445437 0.074369 19 1 0 -1.038898 2.420884 0.276697 20 1 0 -0.500090 -1.389448 2.214377 21 1 0 -0.343298 1.104763 2.321699 22 1 0 -0.189470 1.352091 -1.733183 23 1 0 -0.148692 -1.322860 -1.777841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2746549 0.8398111 0.6450474 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 468.2977071578 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.009140 0.002679 0.004478 Ang= -1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.484417073482E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001771937 -0.003114946 -0.006167609 2 6 0.005833283 0.005328077 -0.012177815 3 6 -0.007061961 0.001064810 0.006641689 4 6 -0.005159221 0.004553671 0.004163539 5 8 0.002347104 0.000903931 -0.000799846 6 8 -0.002778319 -0.002152333 0.015376585 7 8 0.007859384 -0.002766552 -0.010328325 8 6 0.003481701 -0.002614625 0.003631751 9 6 -0.000934672 -0.002383364 -0.001114494 10 6 0.002799992 -0.001365485 0.003779607 11 6 -0.000857299 -0.001915089 -0.001735081 12 1 0.000082515 0.000558325 0.001150245 13 1 0.001119632 -0.000998012 0.000785699 14 1 0.000270106 -0.001605836 0.000087661 15 1 -0.001080818 -0.001180830 -0.000109850 16 6 -0.004690491 0.005161210 0.002995723 17 6 -0.001464666 0.003176851 -0.006532065 18 1 -0.001389079 -0.000686996 -0.000129688 19 1 -0.002395032 -0.001387642 -0.001746510 20 1 0.000235799 0.000414902 -0.000619426 21 1 0.000324643 0.000811263 0.000714699 22 1 0.002225759 0.000383190 0.001784626 23 1 0.003003579 -0.000184522 0.000348883 ------------------------------------------------------------------- Cartesian Forces: Max 0.015376585 RMS 0.003955082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015831650 RMS 0.002838589 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05280 -0.00403 0.00812 0.00969 0.01348 Eigenvalues --- 0.01440 0.01836 0.01959 0.02155 0.02231 Eigenvalues --- 0.02944 0.03097 0.03239 0.03436 0.03628 Eigenvalues --- 0.04013 0.04158 0.04331 0.04715 0.05265 Eigenvalues --- 0.05367 0.05459 0.06357 0.06625 0.07236 Eigenvalues --- 0.07427 0.07509 0.08491 0.08730 0.09091 Eigenvalues --- 0.10004 0.10548 0.12480 0.13985 0.15694 Eigenvalues --- 0.15910 0.17677 0.21626 0.24946 0.24966 Eigenvalues --- 0.25672 0.27748 0.28536 0.28743 0.30228 Eigenvalues --- 0.31141 0.31297 0.31436 0.31447 0.32673 Eigenvalues --- 0.32684 0.32749 0.33134 0.34046 0.34061 Eigenvalues --- 0.34423 0.37176 0.37773 0.39213 0.41900 Eigenvalues --- 0.46186 0.96227 0.973081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D16 D13 D85 1 0.54405 0.52217 0.13977 0.13730 0.13078 D86 D37 D77 R25 D19 1 0.12719 -0.12513 -0.12332 0.12007 -0.11773 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00930 0.01386 0.00147 -0.05280 2 R2 -0.00509 0.01046 -0.00040 -0.00403 3 R3 0.00100 -0.00152 -0.00113 0.00812 4 R4 0.05864 -0.11632 -0.00015 0.00969 5 R5 -0.31542 0.54405 -0.00094 0.01348 6 R6 0.20470 0.04872 0.00343 0.01440 7 R7 -0.00343 -0.00612 0.00085 0.01836 8 R8 0.00268 0.02050 -0.00055 0.01959 9 R9 -0.36282 0.52217 -0.00145 0.02155 10 R10 0.00887 -0.00408 0.00066 0.02231 11 R11 -0.00808 0.00878 0.00052 0.02944 12 R12 0.00104 -0.00009 -0.00075 0.03097 13 R13 0.00751 0.00837 0.00216 0.03239 14 R14 0.00336 0.00914 -0.00001 0.03436 15 R15 -0.00202 0.00339 0.00125 0.03628 16 R16 -0.00110 0.00259 0.00106 0.04013 17 R17 0.04336 -0.09719 -0.00070 0.04158 18 R18 0.00507 0.00072 0.00046 0.04331 19 R19 0.01448 -0.00069 0.00203 0.04715 20 R20 0.04450 -0.09553 0.00078 0.05265 21 R21 0.00512 -0.00012 0.00066 0.05367 22 R22 -0.00133 0.00344 -0.00009 0.05459 23 R23 -0.00685 0.00590 0.00133 0.06357 24 R24 0.19358 -0.04688 -0.00068 0.06625 25 R25 -0.02729 0.12007 0.00201 0.07236 26 R26 -0.00179 0.00230 -0.00017 0.07427 27 R27 -0.00183 0.00243 0.00042 0.07509 28 A1 0.01568 -0.01317 0.00112 0.08491 29 A2 -0.00894 0.00747 0.00104 0.08730 30 A3 -0.00674 0.00571 0.00212 0.09091 31 A4 -0.02363 0.02353 -0.00012 0.10004 32 A5 0.09174 0.00221 -0.00086 0.10548 33 A6 0.06427 -0.04770 0.00038 0.12480 34 A7 -0.00570 0.00380 -0.00046 0.13985 35 A8 0.01784 -0.02428 -0.00012 0.15694 36 A9 0.01526 0.00519 0.00176 0.15910 37 A10 -0.04685 0.03538 0.00052 0.17677 38 A11 0.04142 -0.09375 -0.00566 0.21626 39 A12 -0.00103 0.01446 0.00250 0.24946 40 A13 0.00459 -0.00357 0.00131 0.24966 41 A14 -0.04471 0.03493 0.00809 0.25672 42 A15 0.09294 -0.00430 -0.00763 0.27748 43 A16 -0.02406 0.01122 0.00091 0.28536 44 A17 0.04877 -0.11018 -0.00187 0.28743 45 A18 0.00544 -0.01031 -0.00272 0.30228 46 A19 -0.00346 0.00472 0.00109 0.31141 47 A20 -0.00191 0.00833 -0.00035 0.31297 48 A21 0.00401 -0.01236 -0.00086 0.31436 49 A22 -0.00690 0.02026 -0.00042 0.31447 50 A23 0.00253 -0.01359 -0.00267 0.32673 51 A24 -0.00227 0.00533 -0.00369 0.32684 52 A25 0.00015 -0.01724 0.00511 0.32749 53 A26 0.00384 0.00444 0.00177 0.33134 54 A27 0.00321 -0.00152 -0.00009 0.34046 55 A28 0.06318 -0.08407 0.00068 0.34061 56 A29 0.05294 -0.01811 -0.00499 0.34423 57 A30 0.01235 -0.02599 -0.01593 0.37176 58 A31 -0.03869 0.03253 -0.00530 0.37773 59 A32 0.00048 0.00148 -0.00013 0.39213 60 A33 -0.01209 0.01587 -0.00236 0.41900 61 A34 0.08279 -0.08070 0.01992 0.46186 62 A35 0.03022 -0.01924 0.00076 0.96227 63 A36 0.02360 -0.03867 0.02108 0.97308 64 A37 -0.03568 0.02679 0.000001000.00000 65 A38 0.00489 -0.00077 0.000001000.00000 66 A39 -0.01072 0.01578 0.000001000.00000 67 A40 -0.01373 0.01446 0.000001000.00000 68 A41 -0.00106 -0.01501 0.000001000.00000 69 A42 0.00733 0.00968 0.000001000.00000 70 A43 0.00451 -0.01850 0.000001000.00000 71 A44 0.00384 0.00447 0.000001000.00000 72 A45 -0.00002 0.00349 0.000001000.00000 73 A46 -0.12286 0.10931 0.000001000.00000 74 A47 -0.11356 0.08343 0.000001000.00000 75 A48 -0.01634 0.01658 0.000001000.00000 76 A49 -0.00551 0.01192 0.000001000.00000 77 A50 0.02266 -0.02755 0.000001000.00000 78 A51 -0.01562 0.01520 0.000001000.00000 79 A52 -0.00502 0.01332 0.000001000.00000 80 A53 0.02173 -0.02762 0.000001000.00000 81 D1 -0.00654 -0.01804 0.000001000.00000 82 D2 -0.05740 -0.00137 0.000001000.00000 83 D3 -0.18632 0.02708 0.000001000.00000 84 D4 -0.16114 0.10841 0.000001000.00000 85 D5 0.00280 -0.03297 0.000001000.00000 86 D6 -0.04805 -0.01631 0.000001000.00000 87 D7 -0.17698 0.01215 0.000001000.00000 88 D8 -0.15180 0.09348 0.000001000.00000 89 D9 0.00562 0.02409 0.000001000.00000 90 D10 -0.00169 0.03577 0.000001000.00000 91 D11 0.00396 0.00565 0.000001000.00000 92 D12 -0.10210 0.00581 0.000001000.00000 93 D13 -0.14983 0.13730 0.000001000.00000 94 D14 0.10585 0.00812 0.000001000.00000 95 D15 -0.00020 0.00828 0.000001000.00000 96 D16 -0.04794 0.13977 0.000001000.00000 97 D17 0.10613 -0.03758 0.000001000.00000 98 D18 -0.04766 0.09407 0.000001000.00000 99 D19 0.15371 -0.11773 0.000001000.00000 100 D20 0.04765 -0.11757 0.000001000.00000 101 D21 -0.00008 0.01392 0.000001000.00000 102 D22 0.00876 0.02305 0.000001000.00000 103 D23 0.03087 0.00856 0.000001000.00000 104 D24 0.03056 0.00421 0.000001000.00000 105 D25 -0.01370 0.00547 0.000001000.00000 106 D26 0.00841 -0.00902 0.000001000.00000 107 D27 0.00809 -0.01338 0.000001000.00000 108 D28 0.01908 0.00383 0.000001000.00000 109 D29 0.04119 -0.01066 0.000001000.00000 110 D30 0.04088 -0.01502 0.000001000.00000 111 D31 0.18955 -0.01740 0.000001000.00000 112 D32 0.02612 0.02047 0.000001000.00000 113 D33 -0.00023 0.00837 0.000001000.00000 114 D34 0.00128 0.06783 0.000001000.00000 115 D35 0.04128 0.00749 0.000001000.00000 116 D36 0.04279 0.06696 0.000001000.00000 117 D37 0.15379 -0.12513 0.000001000.00000 118 D38 0.15530 -0.06567 0.000001000.00000 119 D39 0.01354 -0.02964 0.000001000.00000 120 D40 -0.00048 -0.01894 0.000001000.00000 121 D41 -0.00031 -0.01152 0.000001000.00000 122 D42 -0.02538 -0.04258 0.000001000.00000 123 D43 -0.03939 -0.03188 0.000001000.00000 124 D44 -0.03923 -0.02446 0.000001000.00000 125 D45 -0.01582 -0.03237 0.000001000.00000 126 D46 -0.02984 -0.02166 0.000001000.00000 127 D47 -0.02967 -0.01425 0.000001000.00000 128 D48 -0.00354 -0.02075 0.000001000.00000 129 D49 -0.00462 -0.06780 0.000001000.00000 130 D50 0.00428 0.05042 0.000001000.00000 131 D51 -0.08451 0.11238 0.000001000.00000 132 D52 0.05305 -0.02496 0.000001000.00000 133 D53 0.00205 0.03214 0.000001000.00000 134 D54 -0.08675 0.09410 0.000001000.00000 135 D55 0.05082 -0.04324 0.000001000.00000 136 D56 0.00615 0.02522 0.000001000.00000 137 D57 -0.08264 0.08718 0.000001000.00000 138 D58 0.05492 -0.05016 0.000001000.00000 139 D59 -0.06198 0.00612 0.000001000.00000 140 D60 -0.06607 -0.01848 0.000001000.00000 141 D61 -0.06263 -0.01743 0.000001000.00000 142 D62 -0.06099 0.02209 0.000001000.00000 143 D63 -0.06508 -0.00251 0.000001000.00000 144 D64 -0.06164 -0.00146 0.000001000.00000 145 D65 -0.06708 0.03133 0.000001000.00000 146 D66 -0.07116 0.00674 0.000001000.00000 147 D67 -0.06773 0.00779 0.000001000.00000 148 D68 0.03562 -0.01700 0.000001000.00000 149 D69 0.04362 -0.01234 0.000001000.00000 150 D70 0.13031 -0.11727 0.000001000.00000 151 D71 0.13831 -0.11261 0.000001000.00000 152 D72 -0.00880 0.02109 0.000001000.00000 153 D73 -0.00080 0.02575 0.000001000.00000 154 D74 0.09474 -0.05307 0.000001000.00000 155 D75 0.10192 -0.03044 0.000001000.00000 156 D76 0.09730 -0.02663 0.000001000.00000 157 D77 0.17826 -0.12332 0.000001000.00000 158 D78 0.18545 -0.10069 0.000001000.00000 159 D79 0.18082 -0.09689 0.000001000.00000 160 D80 0.02586 0.03116 0.000001000.00000 161 D81 0.03305 0.05379 0.000001000.00000 162 D82 0.02842 0.05760 0.000001000.00000 163 D83 -0.03177 0.02718 0.000001000.00000 164 D84 -0.04136 0.02360 0.000001000.00000 165 D85 -0.14338 0.13078 0.000001000.00000 166 D86 -0.15297 0.12719 0.000001000.00000 167 D87 0.01185 -0.02633 0.000001000.00000 168 D88 0.00226 -0.02992 0.000001000.00000 169 D89 0.00422 -0.04213 0.000001000.00000 170 D90 -0.05629 -0.02289 0.000001000.00000 171 D91 0.01387 -0.07059 0.000001000.00000 172 D92 -0.04664 -0.05136 0.000001000.00000 173 D93 0.00665 -0.05299 0.000001000.00000 174 D94 -0.05387 -0.03375 0.000001000.00000 175 D95 -0.01953 -0.00386 0.000001000.00000 176 D96 -0.01256 0.00362 0.000001000.00000 177 D97 -0.02491 -0.01205 0.000001000.00000 178 D98 -0.01793 -0.00457 0.000001000.00000 RFO step: Lambda0=4.081281858D-05 Lambda=-4.65316811D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.04289192 RMS(Int)= 0.00195982 Iteration 2 RMS(Cart)= 0.00196967 RMS(Int)= 0.00066402 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00066401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80921 0.00312 0.00000 0.00870 0.00847 2.81769 R2 2.65162 0.01043 0.00000 0.02943 0.02969 2.68131 R3 2.29791 0.01295 0.00000 0.01418 0.01418 2.31209 R4 2.64026 0.01583 0.00000 0.04020 0.03914 2.67941 R5 4.10301 0.00040 0.00000 0.00095 0.00117 4.10419 R6 4.80527 -0.00065 0.00000 -0.21090 -0.21244 4.59282 R7 2.06964 -0.00032 0.00000 -0.00098 -0.00121 2.06843 R8 2.81290 0.00275 0.00000 0.00750 0.00753 2.82043 R9 4.04898 0.00165 0.00000 0.00080 0.00027 4.04926 R10 2.06776 -0.00042 0.00000 -0.00139 -0.00139 2.06637 R11 2.64394 0.01218 0.00000 0.03464 0.03496 2.67890 R12 2.29686 0.01531 0.00000 0.01711 0.01711 2.31396 R13 2.83200 -0.00643 0.00000 -0.02490 -0.02419 2.80781 R14 2.87462 0.00222 0.00000 0.00260 0.00319 2.87781 R15 2.12939 -0.00043 0.00000 -0.00102 -0.00102 2.12837 R16 2.11993 -0.00088 0.00000 -0.00571 -0.00571 2.11421 R17 2.64418 -0.00543 0.00000 -0.01443 -0.01440 2.62978 R18 2.08553 -0.00151 0.00000 -0.00567 -0.00567 2.07986 R19 2.82053 -0.00245 0.00000 -0.00929 -0.00957 2.81096 R20 2.63891 -0.00488 0.00000 -0.01783 -0.01775 2.62115 R21 2.08421 -0.00059 0.00000 -0.00194 -0.00194 2.08227 R22 2.12660 0.00004 0.00000 -0.00168 -0.00168 2.12492 R23 2.12728 0.00095 0.00000 0.00078 0.00247 2.12975 R24 3.86277 0.00230 0.00000 -0.10382 -0.10289 3.75988 R25 2.63427 0.00522 0.00000 0.00552 0.00561 2.63989 R26 2.07844 -0.00006 0.00000 -0.00111 -0.00111 2.07733 R27 2.08002 -0.00002 0.00000 -0.00097 -0.00097 2.07905 A1 1.91577 -0.00616 0.00000 -0.02939 -0.02995 1.88582 A2 2.35621 -0.00027 0.00000 0.00140 0.00168 2.35788 A3 2.01121 0.00643 0.00000 0.02800 0.02827 2.03948 A4 1.86448 0.00227 0.00000 0.01146 0.01196 1.87643 A5 1.81611 -0.00085 0.00000 -0.01328 -0.01264 1.80347 A6 2.68047 -0.00155 0.00000 0.02572 0.02505 2.70551 A7 2.10495 -0.00150 0.00000 -0.01572 -0.01590 2.08905 A8 1.88078 -0.00189 0.00000 -0.02268 -0.02223 1.85856 A9 1.65534 -0.00138 0.00000 -0.04969 -0.04982 1.60552 A10 2.19432 -0.00020 0.00000 0.00763 0.00700 2.20133 A11 1.49921 0.00118 0.00000 0.02486 0.02446 1.52367 A12 1.85737 0.00272 0.00000 0.01265 0.01255 1.86992 A13 1.87754 -0.00145 0.00000 0.01006 0.00926 1.88681 A14 2.19391 0.00002 0.00000 -0.00207 -0.00221 2.19170 A15 1.76053 -0.00072 0.00000 -0.03090 -0.02964 1.73089 A16 2.13061 -0.00247 0.00000 -0.01539 -0.01529 2.11533 A17 1.51903 0.00104 0.00000 0.02472 0.02445 1.54348 A18 1.92035 -0.00679 0.00000 -0.03194 -0.03214 1.88821 A19 2.34597 0.00037 0.00000 0.00489 0.00487 2.35084 A20 2.01543 0.00645 0.00000 0.02819 0.02817 2.04361 A21 1.86230 0.00810 0.00000 0.03719 0.03724 1.89954 A22 1.97008 0.00202 0.00000 -0.00243 -0.00380 1.96628 A23 1.86968 -0.00103 0.00000 -0.01530 -0.01464 1.85503 A24 1.94013 -0.00147 0.00000 -0.00093 -0.00080 1.93933 A25 1.89587 -0.00060 0.00000 0.00137 0.00128 1.89715 A26 1.91832 0.00064 0.00000 0.01208 0.01285 1.93117 A27 1.86564 0.00032 0.00000 0.00490 0.00464 1.87028 A28 1.69681 0.00031 0.00000 0.00664 0.00601 1.70281 A29 1.70093 0.00065 0.00000 0.01216 0.01264 1.71358 A30 1.66276 -0.00008 0.00000 0.02367 0.02355 1.68630 A31 2.06705 -0.00129 0.00000 -0.02100 -0.02136 2.04569 A32 2.04772 -0.00013 0.00000 0.00041 0.00040 2.04812 A33 2.09918 0.00108 0.00000 0.00397 0.00341 2.10259 A34 1.60199 0.00078 0.00000 -0.02064 -0.02156 1.58043 A35 1.66622 0.00096 0.00000 0.01921 0.01921 1.68543 A36 1.71031 -0.00064 0.00000 0.02519 0.02596 1.73627 A37 2.12376 -0.00168 0.00000 -0.00110 -0.00066 2.12310 A38 2.02867 0.00044 0.00000 -0.00445 -0.00477 2.02390 A39 2.09023 0.00087 0.00000 -0.00175 -0.00218 2.08805 A40 1.97402 -0.00011 0.00000 -0.00633 -0.00815 1.96587 A41 1.90334 -0.00034 0.00000 0.00513 0.00526 1.90860 A42 1.92017 0.00088 0.00000 0.00856 0.01066 1.93084 A43 1.89805 -0.00019 0.00000 0.00479 0.00573 1.90377 A44 1.92141 -0.00060 0.00000 -0.02145 -0.02210 1.89931 A45 1.84193 0.00038 0.00000 0.01075 0.00987 1.85180 A46 1.46770 0.00048 0.00000 0.06922 0.06926 1.53696 A47 1.83399 0.00076 0.00000 0.07518 0.07353 1.90752 A48 2.05305 0.00084 0.00000 0.00263 0.00221 2.05526 A49 2.11881 -0.00129 0.00000 -0.00564 -0.00546 2.11336 A50 2.10103 0.00051 0.00000 0.00331 0.00355 2.10458 A51 2.06962 0.00047 0.00000 0.00042 0.00009 2.06971 A52 2.10664 -0.00109 0.00000 -0.00544 -0.00527 2.10137 A53 2.09523 0.00071 0.00000 0.00514 0.00534 2.10057 D1 0.04574 -0.00130 0.00000 -0.02321 -0.02255 0.02320 D2 -1.94120 0.00027 0.00000 0.00342 0.00315 -1.93805 D3 -2.46404 0.00058 0.00000 0.04597 0.04807 -2.41597 D4 2.70873 -0.00020 0.00000 -0.01374 -0.01387 2.69486 D5 -3.09475 -0.00093 0.00000 -0.02806 -0.02793 -3.12268 D6 1.20149 0.00065 0.00000 -0.00144 -0.00223 1.19926 D7 0.67865 0.00096 0.00000 0.04112 0.04269 0.72134 D8 -0.43177 0.00018 0.00000 -0.01859 -0.01925 -0.45102 D9 -0.08395 0.00135 0.00000 0.00957 0.00944 -0.07452 D10 3.05678 0.00105 0.00000 0.01335 0.01369 3.07047 D11 0.00975 0.00042 0.00000 0.02466 0.02452 0.03426 D12 -1.86530 0.00066 0.00000 0.04997 0.04879 -1.81651 D13 2.68561 0.00043 0.00000 0.01073 0.01039 2.69600 D14 1.95235 -0.00036 0.00000 0.00459 0.00553 1.95788 D15 0.07730 -0.00011 0.00000 0.02990 0.02980 0.10710 D16 -1.65498 -0.00035 0.00000 -0.00934 -0.00859 -1.66357 D17 2.88445 -0.00111 0.00000 0.01412 0.01484 2.89929 D18 -0.72288 -0.00110 0.00000 0.00019 0.00072 -0.72216 D19 -2.62173 -0.00036 0.00000 0.02273 0.02307 -2.59867 D20 1.78640 -0.00012 0.00000 0.04804 0.04734 1.83374 D21 0.05413 -0.00035 0.00000 0.00879 0.00894 0.06307 D22 3.03663 0.00053 0.00000 -0.02261 -0.02114 3.01549 D23 0.90622 0.00203 0.00000 -0.02062 -0.01924 0.88698 D24 -1.20791 0.00104 0.00000 -0.02804 -0.02732 -1.23522 D25 1.06135 -0.00086 0.00000 -0.02019 -0.02015 1.04120 D26 -1.06906 0.00063 0.00000 -0.01820 -0.01825 -1.08731 D27 3.10000 -0.00035 0.00000 -0.02561 -0.02633 3.07368 D28 -1.14265 -0.00078 0.00000 -0.03353 -0.03242 -1.17507 D29 3.01013 0.00071 0.00000 -0.03154 -0.03053 2.97960 D30 0.89601 -0.00027 0.00000 -0.03896 -0.03860 0.85741 D31 1.16719 -0.00031 0.00000 -0.09662 -0.09728 1.06991 D32 -1.37112 0.00091 0.00000 -0.03679 -0.03627 -1.40738 D33 -0.06273 0.00075 0.00000 -0.01848 -0.01773 -0.08046 D34 3.01686 0.00156 0.00000 0.00683 0.00697 3.02383 D35 1.89478 -0.00022 0.00000 -0.01560 -0.01548 1.87929 D36 -1.30882 0.00059 0.00000 0.00971 0.00923 -1.29960 D37 -2.75941 0.00000 0.00000 -0.00915 -0.00819 -2.76760 D38 0.32017 0.00081 0.00000 0.01617 0.01652 0.33669 D39 -1.15000 0.00069 0.00000 -0.01674 -0.01644 -1.16644 D40 0.94510 -0.00044 0.00000 -0.03424 -0.03428 0.91082 D41 3.06588 0.00078 0.00000 -0.02290 -0.02281 3.04306 D42 -3.09202 -0.00153 0.00000 -0.02114 -0.02084 -3.11286 D43 -0.99691 -0.00265 0.00000 -0.03864 -0.03868 -1.03560 D44 1.12386 -0.00143 0.00000 -0.02731 -0.02721 1.09665 D45 1.05999 0.00083 0.00000 -0.00842 -0.00791 1.05208 D46 -3.12809 -0.00029 0.00000 -0.02592 -0.02575 3.12934 D47 -1.00732 0.00093 0.00000 -0.01458 -0.01428 -1.02160 D48 0.09035 -0.00114 0.00000 0.00579 0.00547 0.09581 D49 -3.00220 -0.00165 0.00000 -0.01380 -0.01380 -3.01600 D50 1.04345 0.00143 0.00000 -0.06134 -0.06084 0.98261 D51 -0.74644 0.00082 0.00000 -0.07411 -0.07349 -0.81993 D52 2.78472 0.00149 0.00000 -0.03049 -0.03039 2.75433 D53 3.12947 0.00121 0.00000 -0.07117 -0.07096 3.05851 D54 1.33958 0.00060 0.00000 -0.08395 -0.08362 1.25597 D55 -1.41244 0.00126 0.00000 -0.04032 -0.04052 -1.45296 D56 -1.12138 0.00021 0.00000 -0.07475 -0.07434 -1.19572 D57 -2.91127 -0.00041 0.00000 -0.08752 -0.08699 -2.99826 D58 0.61989 0.00026 0.00000 -0.04389 -0.04389 0.57600 D59 0.24973 -0.00032 0.00000 0.09728 0.09740 0.34713 D60 2.36393 -0.00087 0.00000 0.10282 0.10298 2.46692 D61 -1.90685 -0.00012 0.00000 0.12337 0.12401 -1.78285 D62 -1.82111 0.00012 0.00000 0.11695 0.11706 -1.70405 D63 0.29310 -0.00043 0.00000 0.12248 0.12265 0.41574 D64 2.30550 0.00032 0.00000 0.14303 0.14367 2.44917 D65 2.42650 -0.00028 0.00000 0.10352 0.10341 2.52991 D66 -1.74248 -0.00083 0.00000 0.10906 0.10900 -1.63348 D67 0.26992 -0.00008 0.00000 0.12961 0.13002 0.39994 D68 -1.16743 -0.00097 0.00000 0.00047 0.00070 -1.16674 D69 1.82102 -0.00039 0.00000 0.00298 0.00326 1.82428 D70 0.62005 -0.00056 0.00000 0.00997 0.00936 0.62941 D71 -2.67468 0.00002 0.00000 0.01249 0.01192 -2.66276 D72 -2.92292 -0.00154 0.00000 -0.03602 -0.03609 -2.95901 D73 0.06553 -0.00096 0.00000 -0.03351 -0.03352 0.03201 D74 -1.34227 -0.00102 0.00000 -0.07565 -0.07518 -1.41745 D75 2.82372 -0.00039 0.00000 -0.08140 -0.08052 2.74320 D76 0.81363 -0.00041 0.00000 -0.08523 -0.08340 0.73023 D77 0.36018 0.00041 0.00000 -0.06604 -0.06608 0.29411 D78 -1.75702 0.00104 0.00000 -0.07178 -0.07141 -1.82843 D79 2.51608 0.00103 0.00000 -0.07561 -0.07429 2.44179 D80 -3.08439 -0.00075 0.00000 -0.09294 -0.09290 3.10590 D81 1.08160 -0.00012 0.00000 -0.09868 -0.09823 0.98337 D82 -0.92849 -0.00014 0.00000 -0.10251 -0.10111 -1.02959 D83 1.13198 0.00152 0.00000 -0.00917 -0.00943 1.12255 D84 -1.84594 0.00081 0.00000 -0.01048 -0.01110 -1.85703 D85 -0.53485 0.00025 0.00000 0.00339 0.00417 -0.53068 D86 2.77042 -0.00045 0.00000 0.00207 0.00250 2.77292 D87 2.92014 0.00155 0.00000 0.03166 0.03237 2.95251 D88 -0.05778 0.00084 0.00000 0.03034 0.03070 -0.02708 D89 1.51365 0.00024 0.00000 0.01708 0.01592 1.52956 D90 1.74285 0.00012 0.00000 0.06287 0.06354 1.80639 D91 -0.67331 0.00018 0.00000 0.03426 0.03432 -0.63900 D92 -0.44411 0.00006 0.00000 0.08005 0.08194 -0.36217 D93 -2.71862 0.00049 0.00000 0.03340 0.03330 -2.68532 D94 -2.48942 0.00037 0.00000 0.07920 0.08092 -2.40849 D95 0.02833 0.00016 0.00000 0.02451 0.02425 0.05258 D96 3.00735 0.00068 0.00000 0.02479 0.02489 3.03224 D97 -2.96176 -0.00025 0.00000 0.02284 0.02253 -2.93923 D98 0.01726 0.00027 0.00000 0.02313 0.02317 0.04043 Item Value Threshold Converged? Maximum Force 0.015832 0.000450 NO RMS Force 0.002839 0.000300 NO Maximum Displacement 0.211128 0.001800 NO RMS Displacement 0.042911 0.001200 NO Predicted change in Energy=-3.075888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.917230 0.074294 -0.432227 2 6 0 0.709732 0.938112 -0.570115 3 6 0 0.147306 1.094608 0.722004 4 6 0 1.032438 0.366575 1.678081 5 8 0 2.039227 -0.296250 0.931977 6 8 0 1.081390 0.261405 2.897071 7 8 0 2.766780 -0.356588 -1.200060 8 6 0 -2.425840 0.575331 -0.142075 9 6 0 -1.590330 -0.152931 0.847494 10 6 0 -0.669590 -0.305330 -1.696267 11 6 0 -1.752633 0.695777 -1.502747 12 1 0 -3.371832 -0.024602 -0.259098 13 1 0 -2.719991 1.583669 0.243189 14 1 0 -2.522287 0.565698 -2.312142 15 1 0 -1.322865 1.728131 -1.643125 16 6 0 -1.007545 -1.346536 0.432433 17 6 0 -0.564727 -1.429042 -0.889922 18 1 0 -0.168207 -0.289977 -2.677360 19 1 0 -1.798001 0.025682 1.913478 20 1 0 -0.006334 -2.311880 -1.235187 21 1 0 -0.771354 -2.143220 1.152096 22 1 0 -0.469785 1.935781 1.049587 23 1 0 0.649611 1.658835 -1.391709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491055 0.000000 3 C 2.346469 1.417881 0.000000 4 C 2.306878 2.342046 1.492506 0.000000 5 O 1.418887 2.355310 2.357528 1.417615 0.000000 6 O 3.437712 3.552103 2.509513 1.224497 2.256108 7 O 1.223504 2.510881 3.558362 3.437237 2.253565 8 C 4.381493 3.185379 2.763577 3.913596 4.674405 9 C 3.740628 2.913808 2.142774 2.799763 3.633368 10 C 2.904058 2.171841 2.911216 3.838565 3.774314 11 C 3.873003 2.644196 2.952686 4.240597 4.614131 12 H 5.292819 4.205082 3.820933 4.827347 5.547253 13 H 4.923233 3.583463 2.947853 4.197732 5.163204 14 H 4.846120 3.690433 4.075845 5.347673 5.663451 15 H 3.834014 2.430418 2.855975 4.293215 4.693925 16 C 3.364625 3.028821 2.716011 2.940734 3.261206 17 C 2.937621 2.707387 3.078004 3.517075 3.373887 18 H 3.085833 2.592192 3.684060 4.565356 4.230854 19 H 4.394045 3.645475 2.519212 2.860595 3.973827 20 H 3.168386 3.393747 3.931712 4.091491 3.597733 21 H 3.828307 3.828085 3.392999 3.135187 3.370329 22 H 3.370274 2.238312 1.093474 2.261435 3.360199 23 H 2.244601 1.094565 2.244648 3.352627 3.339597 6 7 8 9 10 6 O 0.000000 7 O 4.473134 0.000000 8 C 4.651410 5.380623 0.000000 9 C 3.392717 4.818543 1.485829 0.000000 10 C 4.948320 3.472389 2.505093 2.709559 0.000000 11 C 5.251549 4.650181 1.522873 2.504052 1.487497 12 H 5.465747 6.219179 1.126284 2.101134 3.073496 13 H 4.820993 5.996017 1.118793 2.158031 3.396167 14 H 6.341528 5.482843 2.172230 3.371686 2.137868 15 H 5.342762 4.611676 2.190583 3.132589 2.136482 16 C 3.608817 4.229723 2.456663 1.391620 2.393677 17 C 4.461909 3.513586 2.835582 2.387244 1.387054 18 H 5.739320 3.286488 3.503332 3.803395 1.101891 19 H 3.051871 5.538725 2.218466 1.100614 3.796464 20 H 4.988035 3.393311 3.922357 3.392295 2.163041 21 H 3.501403 4.609022 3.435509 2.173651 3.391368 22 H 2.936473 4.559739 2.664025 2.378903 3.549960 23 H 4.531322 2.929345 3.491985 3.648816 2.385579 11 12 13 14 15 11 C 0.000000 12 H 2.165044 0.000000 13 H 2.184588 1.806578 0.000000 14 H 1.124459 2.298950 2.757728 0.000000 15 H 1.127015 3.030821 2.351810 1.799291 0.000000 16 C 2.910519 2.795636 3.399174 3.672026 3.723030 17 C 2.510285 3.201598 3.873697 3.135879 3.333141 18 H 2.204957 4.022640 4.307175 2.531256 2.544728 19 H 3.481620 2.683199 2.463179 4.321119 3.971588 20 H 3.488144 4.184611 4.972407 3.971185 4.268648 21 H 4.008866 3.639025 4.302674 4.733387 4.806744 22 H 3.114116 3.738668 2.416131 4.170265 2.832236 23 H 2.590480 4.504306 3.746033 3.478948 1.989641 16 17 18 19 20 16 C 0.000000 17 C 1.396968 0.000000 18 H 3.389929 2.156301 0.000000 19 H 2.168247 3.390610 4.881768 0.000000 20 H 2.171467 1.100188 2.488806 4.311422 0.000000 21 H 1.099276 2.173151 4.296863 2.517508 2.512533 22 H 3.382849 3.884938 4.351446 2.481721 4.845369 23 H 3.886633 3.355800 2.473781 4.425184 4.027572 21 22 23 21 H 0.000000 22 H 4.091418 0.000000 23 H 4.790168 2.699940 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 1.480622 -1.146598 -0.224567 2 6 0 0.293605 -0.706131 -1.012111 3 6 0 0.270770 0.711432 -0.992618 4 6 0 1.473596 1.160259 -0.231475 5 8 0 2.129139 0.011113 0.277797 6 8 0 1.992364 2.245553 -0.002547 7 8 0 1.977309 -2.227072 0.063248 8 6 0 -2.423319 0.835709 -0.389458 9 6 0 -1.253294 1.334099 0.378876 10 6 0 -1.383965 -1.366323 0.199004 11 6 0 -2.331392 -0.652624 -0.698583 12 1 0 -3.326550 1.014670 0.259127 13 1 0 -2.569461 1.425468 -1.328886 14 1 0 -3.350761 -1.117150 -0.601062 15 1 0 -2.013826 -0.817311 -1.767317 16 6 0 -0.848170 0.584173 1.478918 17 6 0 -0.949049 -0.806381 1.391158 18 1 0 -1.301262 -2.454391 0.045929 19 1 0 -1.036977 2.412048 0.328039 20 1 0 -0.546788 -1.444633 2.191929 21 1 0 -0.333410 1.055099 2.328422 22 1 0 -0.191458 1.350691 -1.749835 23 1 0 -0.096424 -1.346923 -1.809191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2478412 0.8519723 0.6461635 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 467.9446525383 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004784 0.002177 -0.002118 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.478080679895E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003870534 -0.002679761 0.007830287 2 6 0.002752928 0.000308406 0.006546851 3 6 0.004668398 -0.003167647 -0.006357850 4 6 0.003520435 -0.001382217 -0.005068601 5 8 0.000439210 0.004435718 0.000119420 6 8 0.000193895 -0.001591290 -0.012325845 7 8 -0.006318563 0.002974891 0.008009335 8 6 -0.001660192 0.003562761 -0.003708684 9 6 0.000776267 0.000346283 0.004861317 10 6 0.003523327 0.003614428 -0.003514628 11 6 -0.004158938 0.002643977 -0.000826364 12 1 -0.001794922 0.001269147 -0.000297743 13 1 0.000785424 0.001382677 -0.000349678 14 1 -0.000349164 -0.001111269 0.000470071 15 1 -0.005337118 -0.000039315 -0.000073972 16 6 0.002755269 -0.004785237 -0.000171526 17 6 0.000270054 -0.005308195 0.002603344 18 1 0.000530143 0.000337397 -0.000564991 19 1 -0.001055862 -0.000221264 0.000926204 20 1 0.000565193 -0.000554116 0.000265355 21 1 0.000791541 -0.000431359 0.000369749 22 1 0.001303938 0.000319293 0.000049210 23 1 0.001669273 0.000076692 0.001208739 ------------------------------------------------------------------- Cartesian Forces: Max 0.012325845 RMS 0.003326542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012125985 RMS 0.002407023 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05279 -0.00520 0.00818 0.00977 0.01340 Eigenvalues --- 0.01386 0.01844 0.01957 0.02163 0.02231 Eigenvalues --- 0.02950 0.03107 0.03222 0.03407 0.03628 Eigenvalues --- 0.04068 0.04191 0.04382 0.04683 0.05332 Eigenvalues --- 0.05392 0.05473 0.06358 0.06623 0.07204 Eigenvalues --- 0.07382 0.07522 0.08421 0.08657 0.09059 Eigenvalues --- 0.09899 0.10512 0.12227 0.13984 0.15700 Eigenvalues --- 0.15917 0.17568 0.21723 0.24975 0.25045 Eigenvalues --- 0.25944 0.27810 0.28573 0.28578 0.30188 Eigenvalues --- 0.31235 0.31298 0.31438 0.31448 0.32675 Eigenvalues --- 0.32703 0.32764 0.33146 0.34046 0.34062 Eigenvalues --- 0.34472 0.37684 0.38445 0.39276 0.41922 Eigenvalues --- 0.47045 0.96228 0.981081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D16 D13 D85 1 0.54329 0.52214 0.14051 0.13662 0.13041 D86 D37 D20 D19 R25 1 0.12678 -0.12495 -0.12246 -0.11989 0.11977 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00911 0.01462 -0.00027 -0.05279 2 R2 -0.00645 0.01205 0.00013 -0.00520 3 R3 0.00084 -0.00071 -0.00252 0.00818 4 R4 0.05773 -0.11425 -0.00050 0.00977 5 R5 -0.31286 0.54329 0.00231 0.01340 6 R6 0.22301 0.05239 0.00137 0.01386 7 R7 -0.00530 -0.00614 0.00101 0.01844 8 R8 0.00177 0.02162 -0.00058 0.01957 9 R9 -0.36415 0.52214 -0.00111 0.02163 10 R10 0.00810 -0.00400 0.00028 0.02231 11 R11 -0.01004 0.01057 -0.00035 0.02950 12 R12 0.00084 0.00082 0.00046 0.03107 13 R13 0.00350 0.00767 0.00029 0.03222 14 R14 0.00169 0.00912 0.00016 0.03407 15 R15 -0.00175 0.00316 -0.00025 0.03628 16 R16 -0.00105 0.00251 0.00069 0.04068 17 R17 0.04164 -0.09819 -0.00166 0.04191 18 R18 0.00470 0.00054 0.00002 0.04382 19 R19 0.01361 -0.00170 0.00092 0.04683 20 R20 0.04300 -0.09661 -0.00021 0.05332 21 R21 0.00470 -0.00031 -0.00014 0.05392 22 R22 -0.00108 0.00349 -0.00010 0.05473 23 R23 -0.01047 0.00653 -0.00025 0.06358 24 R24 0.19047 -0.04256 -0.00053 0.06623 25 R25 -0.02679 0.11977 -0.00085 0.07204 26 R26 -0.00158 0.00216 0.00051 0.07382 27 R27 -0.00158 0.00229 -0.00053 0.07522 28 A1 0.01777 -0.01430 -0.00041 0.08421 29 A2 -0.00932 0.00762 -0.00106 0.08657 30 A3 -0.00842 0.00663 0.00103 0.09059 31 A4 -0.02596 0.02395 -0.00034 0.09899 32 A5 0.09713 0.00344 0.00000 0.10512 33 A6 0.07554 -0.05404 -0.00059 0.12227 34 A7 -0.00272 0.00402 0.00076 0.13984 35 A8 0.01738 -0.02323 0.00000 0.15700 36 A9 0.01425 0.00856 -0.00015 0.15917 37 A10 -0.04375 0.03340 0.00083 0.17568 38 A11 0.03317 -0.09467 0.00335 0.21723 39 A12 -0.00043 0.01476 -0.00056 0.24975 40 A13 0.00398 -0.00439 -0.00201 0.25045 41 A14 -0.04497 0.03641 0.00566 0.25944 42 A15 0.09501 -0.00171 0.00505 0.27810 43 A16 -0.02369 0.01109 -0.00055 0.28573 44 A17 0.04447 -0.11286 0.00146 0.28578 45 A18 0.00618 -0.01132 0.00344 0.30188 46 A19 -0.00346 0.00423 -0.00155 0.31235 47 A20 -0.00269 0.00874 0.00072 0.31298 48 A21 0.00241 -0.01121 0.00062 0.31438 49 A22 -0.00769 0.02324 0.00050 0.31448 50 A23 0.00227 -0.01463 0.00085 0.32675 51 A24 -0.00095 0.00449 0.00161 0.32703 52 A25 0.00012 -0.01776 -0.00432 0.32764 53 A26 0.00390 0.00358 -0.00200 0.33146 54 A27 0.00282 -0.00159 0.00008 0.34046 55 A28 0.06678 -0.08367 0.00054 0.34062 56 A29 0.05384 -0.01971 0.00060 0.34472 57 A30 0.00515 -0.02662 0.00402 0.37684 58 A31 -0.04053 0.03501 0.01771 0.38445 59 A32 -0.00080 0.00307 -0.00175 0.39276 60 A33 -0.01339 0.01826 0.00255 0.41922 61 A34 0.08579 -0.07973 -0.01556 0.47045 62 A35 0.02814 -0.02002 -0.00048 0.96228 63 A36 0.01709 -0.03927 -0.01746 0.98108 64 A37 -0.03598 0.02682 0.000001000.00000 65 A38 0.00470 0.00150 0.000001000.00000 66 A39 -0.01204 0.01725 0.000001000.00000 67 A40 -0.00952 0.01179 0.000001000.00000 68 A41 -0.00193 -0.01518 0.000001000.00000 69 A42 0.00368 0.01005 0.000001000.00000 70 A43 0.00271 -0.01866 0.000001000.00000 71 A44 0.00450 0.00974 0.000001000.00000 72 A45 0.00124 0.00128 0.000001000.00000 73 A46 -0.12802 0.10947 0.000001000.00000 74 A47 -0.11893 0.08310 0.000001000.00000 75 A48 -0.01680 0.01649 0.000001000.00000 76 A49 -0.00494 0.01188 0.000001000.00000 77 A50 0.02187 -0.02746 0.000001000.00000 78 A51 -0.01511 0.01519 0.000001000.00000 79 A52 -0.00512 0.01322 0.000001000.00000 80 A53 0.02051 -0.02752 0.000001000.00000 81 D1 -0.00572 -0.01568 0.000001000.00000 82 D2 -0.05773 -0.00048 0.000001000.00000 83 D3 -0.19292 0.02636 0.000001000.00000 84 D4 -0.15369 0.10858 0.000001000.00000 85 D5 0.00382 -0.03107 0.000001000.00000 86 D6 -0.04819 -0.01587 0.000001000.00000 87 D7 -0.18338 0.01097 0.000001000.00000 88 D8 -0.14414 0.09319 0.000001000.00000 89 D9 0.00320 0.02197 0.000001000.00000 90 D10 -0.00433 0.03414 0.000001000.00000 91 D11 0.00534 0.00422 0.000001000.00000 92 D12 -0.10358 0.00165 0.000001000.00000 93 D13 -0.14389 0.13662 0.000001000.00000 94 D14 0.11201 0.00812 0.000001000.00000 95 D15 0.00309 0.00555 0.000001000.00000 96 D16 -0.03722 0.14051 0.000001000.00000 97 D17 0.11398 -0.04287 0.000001000.00000 98 D18 -0.03525 0.08952 0.000001000.00000 99 D19 0.15085 -0.11989 0.000001000.00000 100 D20 0.04193 -0.12246 0.000001000.00000 101 D21 0.00162 0.01251 0.000001000.00000 102 D22 0.00412 0.02361 0.000001000.00000 103 D23 0.02596 0.00949 0.000001000.00000 104 D24 0.02692 0.00621 0.000001000.00000 105 D25 -0.01479 0.00447 0.000001000.00000 106 D26 0.00705 -0.00966 0.000001000.00000 107 D27 0.00801 -0.01294 0.000001000.00000 108 D28 0.01743 0.00473 0.000001000.00000 109 D29 0.03927 -0.00939 0.000001000.00000 110 D30 0.04024 -0.01268 0.000001000.00000 111 D31 0.19036 -0.01083 0.000001000.00000 112 D32 0.02400 0.02238 0.000001000.00000 113 D33 -0.00358 0.00879 0.000001000.00000 114 D34 -0.00252 0.06698 0.000001000.00000 115 D35 0.03857 0.00777 0.000001000.00000 116 D36 0.03964 0.06596 0.000001000.00000 117 D37 0.14522 -0.12495 0.000001000.00000 118 D38 0.14628 -0.06676 0.000001000.00000 119 D39 0.01188 -0.02987 0.000001000.00000 120 D40 -0.00176 -0.01806 0.000001000.00000 121 D41 -0.00212 -0.01010 0.000001000.00000 122 D42 -0.02830 -0.04398 0.000001000.00000 123 D43 -0.04194 -0.03218 0.000001000.00000 124 D44 -0.04230 -0.02422 0.000001000.00000 125 D45 -0.01823 -0.03566 0.000001000.00000 126 D46 -0.03187 -0.02385 0.000001000.00000 127 D47 -0.03224 -0.01589 0.000001000.00000 128 D48 0.00011 -0.02038 0.000001000.00000 129 D49 -0.00068 -0.06682 0.000001000.00000 130 D50 0.00201 0.05380 0.000001000.00000 131 D51 -0.08702 0.11433 0.000001000.00000 132 D52 0.04481 -0.02254 0.000001000.00000 133 D53 -0.00074 0.03588 0.000001000.00000 134 D54 -0.08977 0.09641 0.000001000.00000 135 D55 0.04206 -0.04047 0.000001000.00000 136 D56 0.00343 0.02789 0.000001000.00000 137 D57 -0.08560 0.08842 0.000001000.00000 138 D58 0.04623 -0.04845 0.000001000.00000 139 D59 -0.06041 0.00226 0.000001000.00000 140 D60 -0.06468 -0.02430 0.000001000.00000 141 D61 -0.06218 -0.02596 0.000001000.00000 142 D62 -0.05869 0.01794 0.000001000.00000 143 D63 -0.06295 -0.00862 0.000001000.00000 144 D64 -0.06046 -0.01028 0.000001000.00000 145 D65 -0.06443 0.02847 0.000001000.00000 146 D66 -0.06870 0.00191 0.000001000.00000 147 D67 -0.06621 0.00025 0.000001000.00000 148 D68 0.03525 -0.01747 0.000001000.00000 149 D69 0.03807 -0.01304 0.000001000.00000 150 D70 0.13183 -0.11590 0.000001000.00000 151 D71 0.13464 -0.11146 0.000001000.00000 152 D72 -0.00136 0.02172 0.000001000.00000 153 D73 0.00145 0.02615 0.000001000.00000 154 D74 0.09465 -0.04845 0.000001000.00000 155 D75 0.10152 -0.02387 0.000001000.00000 156 D76 0.09613 -0.02060 0.000001000.00000 157 D77 0.17785 -0.11917 0.000001000.00000 158 D78 0.18471 -0.09460 0.000001000.00000 159 D79 0.17932 -0.09133 0.000001000.00000 160 D80 0.03239 0.03493 0.000001000.00000 161 D81 0.03926 0.05951 0.000001000.00000 162 D82 0.03387 0.06278 0.000001000.00000 163 D83 -0.03071 0.02772 0.000001000.00000 164 D84 -0.03455 0.02409 0.000001000.00000 165 D85 -0.14417 0.13041 0.000001000.00000 166 D86 -0.14801 0.12678 0.000001000.00000 167 D87 0.00366 -0.02642 0.000001000.00000 168 D88 -0.00018 -0.03005 0.000001000.00000 169 D89 0.00388 -0.04232 0.000001000.00000 170 D90 -0.06258 -0.02240 0.000001000.00000 171 D91 0.01034 -0.07060 0.000001000.00000 172 D92 -0.05612 -0.05068 0.000001000.00000 173 D93 0.00426 -0.05434 0.000001000.00000 174 D94 -0.06220 -0.03442 0.000001000.00000 175 D95 -0.02036 -0.00501 0.000001000.00000 176 D96 -0.01898 0.00251 0.000001000.00000 177 D97 -0.02076 -0.01295 0.000001000.00000 178 D98 -0.01938 -0.00543 0.000001000.00000 RFO step: Lambda0=1.402183821D-06 Lambda=-5.21017965D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.861 Iteration 1 RMS(Cart)= 0.04561768 RMS(Int)= 0.00194540 Iteration 2 RMS(Cart)= 0.00181425 RMS(Int)= 0.00074787 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00074786 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81769 -0.00459 0.00000 0.00004 -0.00014 2.81755 R2 2.68131 -0.00987 0.00000 -0.00583 -0.00557 2.67574 R3 2.31209 -0.01046 0.00000 -0.00167 -0.00167 2.31042 R4 2.67941 -0.01168 0.00000 -0.00331 -0.00450 2.67491 R5 4.10419 0.00037 0.00000 -0.00970 -0.00907 4.09511 R6 4.59282 0.00243 0.00000 0.21286 0.21058 4.80340 R7 2.06843 -0.00045 0.00000 -0.00075 -0.00077 2.06766 R8 2.82043 -0.00498 0.00000 -0.00046 -0.00050 2.81993 R9 4.04926 0.00071 0.00000 0.00876 0.00832 4.05758 R10 2.06637 -0.00048 0.00000 0.00010 0.00010 2.06646 R11 2.67890 -0.01032 0.00000 -0.00553 -0.00520 2.67370 R12 2.31396 -0.01213 0.00000 -0.00239 -0.00239 2.31158 R13 2.80781 0.00737 0.00000 0.00170 0.00238 2.81019 R14 2.87781 -0.00089 0.00000 -0.00023 0.00035 2.87817 R15 2.12837 0.00086 0.00000 -0.00045 -0.00045 2.12792 R16 2.11421 0.00092 0.00000 0.00250 0.00250 2.11671 R17 2.62978 0.00539 0.00000 0.00110 0.00128 2.63107 R18 2.07986 0.00106 0.00000 0.00126 0.00126 2.08111 R19 2.81096 0.00492 0.00000 0.00107 0.00063 2.81159 R20 2.62115 0.00642 0.00000 0.00402 0.00410 2.62526 R21 2.08227 0.00075 0.00000 0.00012 0.00012 2.08239 R22 2.12492 0.00003 0.00000 0.00123 0.00123 2.12615 R23 2.12975 -0.00090 0.00000 -0.00376 -0.00233 2.12742 R24 3.75988 0.00145 0.00000 0.15370 0.15513 3.91501 R25 2.63989 -0.00058 0.00000 -0.00239 -0.00212 2.63777 R26 2.07733 0.00072 0.00000 0.00062 0.00062 2.07795 R27 2.07905 0.00065 0.00000 0.00009 0.00009 2.07914 A1 1.88582 0.00482 0.00000 0.00719 0.00664 1.89246 A2 2.35788 -0.00026 0.00000 -0.00233 -0.00205 2.35583 A3 2.03948 -0.00455 0.00000 -0.00486 -0.00458 2.03490 A4 1.87643 -0.00201 0.00000 -0.00383 -0.00323 1.87320 A5 1.80347 0.00043 0.00000 -0.01742 -0.01678 1.78669 A6 2.70551 0.00140 0.00000 -0.05513 -0.05519 2.65032 A7 2.08905 0.00127 0.00000 0.00505 0.00531 2.09435 A8 1.85856 0.00127 0.00000 0.00847 0.00864 1.86720 A9 1.60552 0.00069 0.00000 0.05085 0.05037 1.65589 A10 2.20133 0.00032 0.00000 0.00041 -0.00067 2.20065 A11 1.52367 -0.00056 0.00000 0.00475 0.00442 1.52809 A12 1.86992 -0.00207 0.00000 -0.00130 -0.00135 1.86857 A13 1.88681 0.00210 0.00000 -0.00359 -0.00444 1.88236 A14 2.19170 0.00036 0.00000 0.00350 0.00347 2.19517 A15 1.73089 -0.00012 0.00000 0.00817 0.00926 1.74015 A16 2.11533 0.00135 0.00000 -0.00403 -0.00394 2.11139 A17 1.54348 -0.00092 0.00000 -0.00059 -0.00073 1.54276 A18 1.88821 0.00516 0.00000 0.00648 0.00615 1.89436 A19 2.35084 -0.00011 0.00000 -0.00049 -0.00033 2.35051 A20 2.04361 -0.00505 0.00000 -0.00579 -0.00564 2.03797 A21 1.89954 -0.00583 0.00000 -0.00559 -0.00569 1.89386 A22 1.96628 -0.00121 0.00000 0.01067 0.00850 1.97478 A23 1.85503 0.00060 0.00000 0.00684 0.00756 1.86259 A24 1.93933 0.00123 0.00000 -0.00827 -0.00773 1.93160 A25 1.89715 0.00046 0.00000 0.00222 0.00235 1.89950 A26 1.93117 -0.00061 0.00000 -0.00679 -0.00575 1.92542 A27 1.87028 -0.00039 0.00000 -0.00459 -0.00490 1.86538 A28 1.70281 -0.00124 0.00000 -0.01260 -0.01322 1.68959 A29 1.71358 -0.00073 0.00000 -0.00912 -0.00841 1.70516 A30 1.68630 0.00133 0.00000 0.00408 0.00383 1.69013 A31 2.04569 0.00157 0.00000 0.01876 0.01812 2.06381 A32 2.04812 -0.00031 0.00000 -0.00794 -0.00737 2.04075 A33 2.10259 -0.00100 0.00000 -0.00324 -0.00322 2.09937 A34 1.58043 -0.00049 0.00000 0.02989 0.02877 1.60919 A35 1.68543 -0.00049 0.00000 -0.00037 -0.00020 1.68522 A36 1.73627 0.00078 0.00000 -0.01361 -0.01274 1.72353 A37 2.12310 0.00076 0.00000 -0.00885 -0.00892 2.11418 A38 2.02390 -0.00005 0.00000 0.00183 0.00174 2.02564 A39 2.08805 -0.00062 0.00000 0.00170 0.00177 2.08981 A40 1.96587 0.00049 0.00000 0.01197 0.00937 1.97524 A41 1.90860 0.00017 0.00000 -0.00425 -0.00412 1.90448 A42 1.93084 -0.00091 0.00000 -0.00771 -0.00494 1.92590 A43 1.90377 0.00017 0.00000 -0.01288 -0.01141 1.89237 A44 1.89931 -0.00028 0.00000 0.01206 0.01124 1.91055 A45 1.85180 0.00036 0.00000 -0.00001 -0.00096 1.85084 A46 1.53696 0.00007 0.00000 -0.06620 -0.06613 1.47083 A47 1.90752 -0.00034 0.00000 -0.05915 -0.06148 1.84605 A48 2.05526 -0.00083 0.00000 0.00323 0.00276 2.05801 A49 2.11336 0.00069 0.00000 -0.00223 -0.00204 2.11132 A50 2.10458 0.00003 0.00000 -0.00183 -0.00155 2.10303 A51 2.06971 -0.00057 0.00000 -0.00124 -0.00176 2.06796 A52 2.10137 0.00069 0.00000 0.00146 0.00174 2.10311 A53 2.10057 -0.00023 0.00000 -0.00067 -0.00038 2.10019 D1 0.02320 -0.00015 0.00000 -0.00435 -0.00411 0.01909 D2 -1.93805 -0.00098 0.00000 -0.00470 -0.00524 -1.94329 D3 -2.41597 0.00038 0.00000 -0.01878 -0.01746 -2.43343 D4 2.69486 -0.00093 0.00000 -0.00148 -0.00197 2.69288 D5 -3.12268 0.00039 0.00000 -0.00196 -0.00184 -3.12452 D6 1.19926 -0.00044 0.00000 -0.00230 -0.00298 1.19628 D7 0.72134 0.00092 0.00000 -0.01638 -0.01519 0.70615 D8 -0.45102 -0.00039 0.00000 0.00092 0.00030 -0.45073 D9 -0.07452 0.00063 0.00000 0.02110 0.02100 -0.05352 D10 3.07047 0.00019 0.00000 0.01920 0.01921 3.08967 D11 0.03426 -0.00026 0.00000 -0.01301 -0.01331 0.02096 D12 -1.81651 -0.00011 0.00000 -0.02020 -0.02135 -1.83786 D13 2.69600 -0.00074 0.00000 -0.01825 -0.01849 2.67751 D14 1.95788 -0.00008 0.00000 -0.03064 -0.02991 1.92797 D15 0.10710 0.00007 0.00000 -0.03783 -0.03795 0.06915 D16 -1.66357 -0.00056 0.00000 -0.03588 -0.03510 -1.69867 D17 2.89929 0.00041 0.00000 -0.04225 -0.04252 2.85677 D18 -0.72216 -0.00007 0.00000 -0.04749 -0.04770 -0.76986 D19 -2.59867 0.00033 0.00000 -0.01760 -0.01761 -2.61627 D20 1.83374 0.00047 0.00000 -0.02480 -0.02565 1.80809 D21 0.06307 -0.00016 0.00000 -0.02284 -0.02279 0.04028 D22 3.01549 -0.00118 0.00000 0.01622 0.01706 3.03255 D23 0.88698 -0.00183 0.00000 0.02096 0.02178 0.90876 D24 -1.23522 -0.00125 0.00000 0.02252 0.02298 -1.21225 D25 1.04120 0.00039 0.00000 0.02459 0.02450 1.06571 D26 -1.08731 -0.00027 0.00000 0.02933 0.02922 -1.05809 D27 3.07368 0.00032 0.00000 0.03089 0.03042 3.10409 D28 -1.17507 0.00003 0.00000 0.02117 0.02222 -1.15284 D29 2.97960 -0.00063 0.00000 0.02591 0.02695 3.00655 D30 0.85741 -0.00004 0.00000 0.02747 0.02814 0.88555 D31 1.06991 -0.00121 0.00000 0.06775 0.06709 1.13700 D32 -1.40738 -0.00020 0.00000 0.05673 0.05781 -1.34957 D33 -0.08046 0.00029 0.00000 0.02579 0.02617 -0.05430 D34 3.02383 0.00004 0.00000 0.03290 0.03310 3.05693 D35 1.87929 0.00191 0.00000 0.02475 0.02462 1.90391 D36 -1.29960 0.00166 0.00000 0.03187 0.03155 -1.26805 D37 -2.76760 0.00102 0.00000 0.02829 0.02864 -2.73897 D38 0.33669 0.00077 0.00000 0.03541 0.03556 0.37226 D39 -1.16644 -0.00055 0.00000 0.01921 0.01991 -1.14654 D40 0.91082 0.00061 0.00000 0.03354 0.03370 0.94452 D41 3.04306 -0.00027 0.00000 0.02909 0.02937 3.07244 D42 -3.11286 0.00112 0.00000 0.01832 0.01892 -3.09394 D43 -1.03560 0.00229 0.00000 0.03265 0.03271 -1.00288 D44 1.09665 0.00141 0.00000 0.02820 0.02838 1.12503 D45 1.05208 -0.00008 0.00000 0.02197 0.02241 1.07449 D46 3.12934 0.00108 0.00000 0.03630 0.03621 -3.11763 D47 -1.02160 0.00021 0.00000 0.03185 0.03188 -0.98972 D48 0.09581 -0.00069 0.00000 -0.02910 -0.02922 0.06659 D49 -3.01600 -0.00057 0.00000 -0.03485 -0.03481 -3.05081 D50 0.98261 -0.00090 0.00000 0.07449 0.07505 1.05767 D51 -0.81993 0.00023 0.00000 0.08724 0.08777 -0.73216 D52 2.75433 -0.00013 0.00000 0.07029 0.07049 2.82482 D53 3.05851 -0.00064 0.00000 0.08760 0.08776 -3.13691 D54 1.25597 0.00050 0.00000 0.10034 0.10048 1.35645 D55 -1.45296 0.00013 0.00000 0.08339 0.08320 -1.36976 D56 -1.19572 -0.00012 0.00000 0.08179 0.08225 -1.11347 D57 -2.99826 0.00101 0.00000 0.09453 0.09497 -2.90329 D58 0.57600 0.00065 0.00000 0.07759 0.07768 0.65368 D59 0.34713 -0.00124 0.00000 -0.12170 -0.12190 0.22523 D60 2.46692 -0.00057 0.00000 -0.13309 -0.13310 2.33382 D61 -1.78285 -0.00056 0.00000 -0.14012 -0.13952 -1.92237 D62 -1.70405 -0.00155 0.00000 -0.13800 -0.13803 -1.84208 D63 0.41574 -0.00088 0.00000 -0.14939 -0.14923 0.26652 D64 2.44917 -0.00087 0.00000 -0.15641 -0.15565 2.29351 D65 2.52991 -0.00100 0.00000 -0.12983 -0.13019 2.39973 D66 -1.63348 -0.00034 0.00000 -0.14123 -0.14139 -1.77487 D67 0.39994 -0.00033 0.00000 -0.14825 -0.14781 0.25213 D68 -1.16674 0.00144 0.00000 0.00478 0.00479 -1.16194 D69 1.82428 0.00063 0.00000 -0.00160 -0.00145 1.82283 D70 0.62941 0.00002 0.00000 -0.00991 -0.01063 0.61878 D71 -2.66276 -0.00079 0.00000 -0.01629 -0.01687 -2.67963 D72 -2.95901 0.00060 0.00000 0.00662 0.00643 -2.95257 D73 0.03201 -0.00022 0.00000 0.00024 0.00019 0.03220 D74 -1.41745 0.00143 0.00000 0.07907 0.07952 -1.33794 D75 2.74320 0.00077 0.00000 0.08557 0.08660 2.82981 D76 0.73023 0.00040 0.00000 0.08600 0.08789 0.81813 D77 0.29411 0.00061 0.00000 0.09641 0.09610 0.39020 D78 -1.82843 -0.00005 0.00000 0.10292 0.10318 -1.72524 D79 2.44179 -0.00042 0.00000 0.10335 0.10447 2.54627 D80 3.10590 0.00081 0.00000 0.07921 0.07914 -3.09814 D81 0.98337 0.00014 0.00000 0.08572 0.08623 1.06961 D82 -1.02959 -0.00022 0.00000 0.08614 0.08752 -0.94207 D83 1.12255 -0.00125 0.00000 0.01050 0.01004 1.13260 D84 -1.85703 -0.00044 0.00000 0.01369 0.01288 -1.84416 D85 -0.53068 -0.00048 0.00000 -0.02325 -0.02234 -0.55302 D86 2.77292 0.00033 0.00000 -0.02006 -0.01950 2.75341 D87 2.95251 -0.00080 0.00000 -0.00536 -0.00467 2.94784 D88 -0.02708 0.00001 0.00000 -0.00217 -0.00183 -0.02891 D89 1.52956 -0.00019 0.00000 -0.01840 -0.01970 1.50986 D90 1.80639 -0.00039 0.00000 -0.07741 -0.07636 1.73003 D91 -0.63900 -0.00001 0.00000 -0.03662 -0.03601 -0.67501 D92 -0.36217 -0.00021 0.00000 -0.09563 -0.09267 -0.45484 D93 -2.68532 -0.00026 0.00000 -0.02759 -0.02777 -2.71309 D94 -2.40849 -0.00046 0.00000 -0.08660 -0.08443 -2.49292 D95 0.05258 -0.00004 0.00000 -0.01938 -0.01965 0.03292 D96 3.03224 -0.00076 0.00000 -0.02236 -0.02228 3.00996 D97 -2.93923 0.00071 0.00000 -0.01300 -0.01340 -2.95263 D98 0.04043 -0.00001 0.00000 -0.01598 -0.01602 0.02441 Item Value Threshold Converged? Maximum Force 0.012126 0.000450 NO RMS Force 0.002407 0.000300 NO Maximum Displacement 0.261949 0.001800 NO RMS Displacement 0.045773 0.001200 NO Predicted change in Energy=-2.898333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.914385 0.097379 -0.436544 2 6 0 0.700085 0.954793 -0.552071 3 6 0 0.149549 1.083025 0.745662 4 6 0 1.039743 0.328141 1.675440 5 8 0 2.058657 -0.294409 0.916441 6 8 0 1.081511 0.170504 2.887754 7 8 0 2.759079 -0.314510 -1.218620 8 6 0 -2.411039 0.610590 -0.148131 9 6 0 -1.604397 -0.151826 0.841556 10 6 0 -0.649048 -0.302039 -1.690613 11 6 0 -1.772559 0.660025 -1.530019 12 1 0 -3.405939 0.088943 -0.225826 13 1 0 -2.615576 1.647408 0.223132 14 1 0 -2.553779 0.427081 -2.305454 15 1 0 -1.410001 1.701455 -1.756659 16 6 0 -1.015079 -1.344985 0.432194 17 6 0 -0.543044 -1.424540 -0.879007 18 1 0 -0.124561 -0.276499 -2.659406 19 1 0 -1.828069 0.020564 1.906012 20 1 0 0.038308 -2.298724 -1.208176 21 1 0 -0.791781 -2.142973 1.155025 22 1 0 -0.457434 1.919586 1.102778 23 1 0 0.623381 1.688551 -1.360091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490983 0.000000 3 C 2.341742 1.415501 0.000000 4 C 2.297548 2.338774 1.492241 0.000000 5 O 1.415938 2.358549 2.360335 1.414861 0.000000 6 O 3.427825 3.548660 2.507948 1.223233 2.248785 7 O 1.222622 2.508959 3.552626 3.427054 2.247106 8 C 4.365303 3.156064 2.752939 3.913194 4.683004 9 C 3.751995 2.911604 2.147179 2.813753 3.666592 10 C 2.881565 2.167041 2.914034 3.818305 3.758784 11 C 3.886620 2.675301 3.008679 4.277167 4.644817 12 H 5.324502 4.208986 3.817523 4.841086 5.595850 13 H 4.833044 3.474804 2.870102 4.148617 5.108795 14 H 4.854485 3.733693 4.128869 5.363834 5.672365 15 H 3.920116 2.541850 3.012684 4.434698 4.812539 16 C 3.378887 3.033075 2.711061 2.926995 3.284213 17 C 2.924204 2.704345 3.067102 3.478836 3.357034 18 H 3.039441 2.576234 3.676673 4.529026 4.189683 19 H 4.415816 3.647810 2.527095 2.893461 4.023071 20 H 3.139489 3.384346 3.907183 4.027223 3.551491 21 H 3.856891 3.838749 3.385372 3.119570 3.405746 22 H 3.363849 2.238124 1.093525 2.258801 3.356666 23 H 2.247545 1.094157 2.241734 3.352390 3.342865 6 7 8 9 10 6 O 0.000000 7 O 4.462262 0.000000 8 C 4.648460 5.360213 0.000000 9 C 3.391890 4.828117 1.487089 0.000000 10 C 4.917273 3.440678 2.513315 2.710559 0.000000 11 C 5.282240 4.645690 1.523061 2.512319 1.487829 12 H 5.462438 6.257464 1.126045 2.107802 3.146253 13 H 4.790606 5.900398 1.120117 2.154571 3.366005 14 H 6.344334 5.473357 2.169814 3.337684 2.130175 15 H 5.488353 4.662063 2.186190 3.197368 2.144155 16 C 3.566815 4.246332 2.471792 1.392300 2.393328 17 C 4.401344 3.500218 2.857506 2.388850 1.389226 18 H 5.694331 3.223769 3.510187 3.802919 1.101953 19 H 3.074403 5.560354 2.215285 1.101278 3.798667 20 H 4.895099 3.367464 3.948051 3.392499 2.166092 21 H 3.444379 4.646082 3.449974 2.173308 3.392206 22 H 2.934924 4.552585 2.663610 2.382123 3.574265 23 H 4.534152 2.931463 3.440720 3.632799 2.385534 11 12 13 14 15 11 C 0.000000 12 H 2.166791 0.000000 13 H 2.181545 1.804175 0.000000 14 H 1.125108 2.272744 2.808338 0.000000 15 H 1.125784 2.987878 2.318600 1.798175 0.000000 16 C 2.905877 2.864498 3.399957 3.605903 3.771981 17 C 2.506180 3.303550 3.866130 3.083231 3.360616 18 H 2.206466 4.101622 4.267974 2.553705 2.525789 19 H 3.495468 2.653126 2.469589 4.292826 4.051584 20 H 3.483823 4.304509 4.966256 3.918284 4.289507 21 H 4.003521 3.704324 4.308322 4.656687 4.862070 22 H 3.201198 3.716198 2.346367 4.270631 3.021812 23 H 2.612904 4.481152 3.605431 3.546740 2.071733 16 17 18 19 20 16 C 0.000000 17 C 1.395848 0.000000 18 H 3.390085 2.159387 0.000000 19 H 2.167445 3.390567 4.881929 0.000000 20 H 2.170266 1.100236 2.494392 4.308204 0.000000 21 H 1.099605 2.171474 4.298697 2.513716 2.509586 22 H 3.379064 3.888185 4.368938 2.475906 4.835329 23 H 3.885766 3.359066 2.471650 4.411260 4.032834 21 22 23 21 H 0.000000 22 H 4.076629 0.000000 23 H 4.796777 2.699493 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 1.476354 -1.145732 -0.232281 2 6 0 0.285793 -0.704832 -1.014076 3 6 0 0.273698 0.710561 -1.001405 4 6 0 1.475670 1.151814 -0.235022 5 8 0 2.142197 0.004487 0.256114 6 8 0 1.985707 2.234933 0.016004 7 8 0 1.966908 -2.227082 0.058996 8 6 0 -2.418030 0.816159 -0.433846 9 6 0 -1.269835 1.343538 0.350343 10 6 0 -1.358915 -1.363059 0.234017 11 6 0 -2.362597 -0.692439 -0.635769 12 1 0 -3.349848 1.071502 0.144506 13 1 0 -2.495189 1.338236 -1.421846 14 1 0 -3.374688 -1.131281 -0.414508 15 1 0 -2.146984 -0.935417 -1.713667 16 6 0 -0.847675 0.624510 1.465368 17 6 0 -0.914651 -0.768566 1.408392 18 1 0 -1.248869 -2.450838 0.096444 19 1 0 -1.071573 2.424460 0.278831 20 1 0 -0.478633 -1.379173 2.213107 21 1 0 -0.339230 1.124956 2.302129 22 1 0 -0.174063 1.352883 -1.764771 23 1 0 -0.118281 -1.345756 -1.803456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2515479 0.8522327 0.6463213 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 467.9988920342 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006884 -0.002248 -0.000547 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500092367850E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002824482 -0.002164982 0.005300111 2 6 0.001270949 0.000101214 0.004386548 3 6 0.003084807 -0.002791274 -0.004592545 4 6 0.002283714 -0.000546174 -0.003646757 5 8 -0.000579156 0.003526868 -0.000315675 6 8 0.000108955 -0.000746300 -0.008391712 7 8 -0.004329869 0.002060600 0.005534979 8 6 -0.000922382 0.002314153 -0.002237097 9 6 0.000949013 0.000715799 0.003398028 10 6 0.003046348 0.003131087 -0.001820545 11 6 -0.003018569 0.002017823 -0.000856684 12 1 -0.001134145 0.000710298 -0.000058487 13 1 0.000511675 0.000898965 -0.000198445 14 1 -0.000223025 -0.000740077 0.000160411 15 1 -0.002423006 -0.000680528 0.000296387 16 6 0.001423827 -0.003282405 0.000284932 17 6 0.000279372 -0.003894891 0.001234612 18 1 0.000228032 0.000117743 -0.000578533 19 1 -0.000913813 -0.000314209 0.000624213 20 1 0.000413479 -0.000449989 0.000076882 21 1 0.000520866 -0.000330523 0.000384705 22 1 0.001145548 0.000191700 -0.000028888 23 1 0.001101861 0.000155103 0.001043559 ------------------------------------------------------------------- Cartesian Forces: Max 0.008391712 RMS 0.002292795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008216909 RMS 0.001658684 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05426 -0.01363 0.00236 0.00957 0.00988 Eigenvalues --- 0.01364 0.01826 0.01954 0.02125 0.02229 Eigenvalues --- 0.02971 0.03111 0.03222 0.03439 0.03590 Eigenvalues --- 0.04015 0.04197 0.04343 0.04707 0.05299 Eigenvalues --- 0.05365 0.05479 0.06325 0.06650 0.07211 Eigenvalues --- 0.07397 0.07464 0.08515 0.08747 0.09071 Eigenvalues --- 0.10043 0.10538 0.12340 0.13911 0.15685 Eigenvalues --- 0.15901 0.17673 0.21718 0.24974 0.25007 Eigenvalues --- 0.26063 0.28043 0.28642 0.28906 0.30333 Eigenvalues --- 0.31243 0.31301 0.31439 0.31451 0.32677 Eigenvalues --- 0.32708 0.32918 0.33190 0.34046 0.34061 Eigenvalues --- 0.34450 0.37712 0.39265 0.40287 0.41949 Eigenvalues --- 0.49054 0.96229 0.993521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D16 D13 D37 1 0.53507 0.51027 0.15743 0.13880 -0.13599 D85 D20 D86 D77 D19 1 0.13259 -0.13156 0.12768 -0.12330 -0.12018 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00794 0.02013 -0.00135 -0.05426 2 R2 -0.00517 0.01940 -0.00386 -0.01363 3 R3 0.00053 0.00272 0.00221 0.00236 4 R4 0.05623 -0.10354 -0.00002 0.00957 5 R5 -0.31642 0.53507 0.00031 0.00988 6 R6 0.20177 0.07073 0.00041 0.01364 7 R7 -0.00261 -0.00448 0.00042 0.01826 8 R8 0.00300 0.02764 -0.00020 0.01954 9 R9 -0.36296 0.51027 0.00032 0.02125 10 R10 0.00908 -0.00289 0.00002 0.02229 11 R11 -0.00768 0.01709 -0.00009 0.02971 12 R12 0.00048 0.00451 0.00019 0.03111 13 R13 0.01018 0.00152 0.00015 0.03222 14 R14 0.00380 0.00826 0.00011 0.03439 15 R15 -0.00201 0.00185 -0.00029 0.03590 16 R16 -0.00098 0.00191 0.00005 0.04015 17 R17 0.04427 -0.09988 0.00067 0.04197 18 R18 0.00533 -0.00018 0.00015 0.04343 19 R19 0.01596 -0.00710 0.00048 0.04707 20 R20 0.04522 -0.09948 -0.00001 0.05299 21 R21 0.00528 -0.00145 0.00007 0.05365 22 R22 -0.00137 0.00315 -0.00017 0.05479 23 R23 -0.00397 0.00686 0.00001 0.06325 24 R24 0.18953 -0.05631 -0.00029 0.06650 25 R25 -0.02772 0.11470 -0.00025 0.07211 26 R26 -0.00181 0.00102 0.00017 0.07397 27 R27 -0.00185 0.00134 0.00002 0.07464 28 A1 0.01400 -0.01531 -0.00004 0.08515 29 A2 -0.00775 0.00766 -0.00037 0.08747 30 A3 -0.00624 0.00763 0.00076 0.09071 31 A4 -0.02047 0.02323 -0.00015 0.10043 32 A5 0.09428 0.01494 -0.00022 0.10538 33 A6 0.06765 -0.04099 -0.00022 0.12340 34 A7 -0.00831 0.00554 0.00034 0.13911 35 A8 0.01856 -0.01912 0.00001 0.15685 36 A9 0.01708 0.00737 0.00010 0.15901 37 A10 -0.04732 0.03062 0.00054 0.17673 38 A11 0.04155 -0.10526 -0.00125 0.21718 39 A12 -0.00335 0.01523 -0.00049 0.24974 40 A13 0.00391 -0.01084 -0.00080 0.25007 41 A14 -0.04538 0.03419 0.00229 0.26063 42 A15 0.09564 0.00830 0.00194 0.28043 43 A16 -0.02378 0.01521 -0.00038 0.28642 44 A17 0.04959 -0.11864 0.00045 0.28906 45 A18 0.00635 -0.01316 0.00127 0.30333 46 A19 -0.00370 0.00300 -0.00083 0.31243 47 A20 -0.00267 0.01115 0.00046 0.31301 48 A21 0.00375 -0.00988 0.00018 0.31439 49 A22 -0.00729 0.02038 0.00038 0.31451 50 A23 0.00300 -0.01239 -0.00015 0.32677 51 A24 -0.00205 0.00528 0.00027 0.32708 52 A25 0.00002 -0.01845 0.00180 0.32918 53 A26 0.00369 0.00391 -0.00153 0.33190 54 A27 0.00323 -0.00104 0.00002 0.34046 55 A28 0.06285 -0.07751 0.00046 0.34061 56 A29 0.05338 -0.01777 -0.00048 0.34450 57 A30 0.01292 -0.03983 0.00066 0.37712 58 A31 -0.03893 0.03116 0.00066 0.39265 59 A32 -0.00092 0.00615 0.01052 0.40287 60 A33 -0.01421 0.01892 0.00172 0.41949 61 A34 0.08235 -0.07773 -0.01310 0.49054 62 A35 0.03093 -0.02570 -0.00028 0.96229 63 A36 0.02461 -0.04689 -0.01259 0.99352 64 A37 -0.03707 0.02835 0.000001000.00000 65 A38 0.00202 0.00441 0.000001000.00000 66 A39 -0.01285 0.01917 0.000001000.00000 67 A40 -0.01503 0.01425 0.000001000.00000 68 A41 -0.00091 -0.01705 0.000001000.00000 69 A42 0.00891 0.00980 0.000001000.00000 70 A43 0.00516 -0.01799 0.000001000.00000 71 A44 0.00341 0.01007 0.000001000.00000 72 A45 -0.00072 -0.00074 0.000001000.00000 73 A46 -0.12342 0.09810 0.000001000.00000 74 A47 -0.11526 0.07088 0.000001000.00000 75 A48 -0.01642 0.01625 0.000001000.00000 76 A49 -0.00532 0.01208 0.000001000.00000 77 A50 0.02272 -0.02697 0.000001000.00000 78 A51 -0.01577 0.01661 0.000001000.00000 79 A52 -0.00481 0.01202 0.000001000.00000 80 A53 0.02183 -0.02753 0.000001000.00000 81 D1 -0.00448 -0.00179 0.000001000.00000 82 D2 -0.05795 0.00452 0.000001000.00000 83 D3 -0.18267 0.00857 0.000001000.00000 84 D4 -0.16114 0.11884 0.000001000.00000 85 D5 0.00387 -0.01644 0.000001000.00000 86 D6 -0.04959 -0.01013 0.000001000.00000 87 D7 -0.17431 -0.00608 0.000001000.00000 88 D8 -0.15279 0.10419 0.000001000.00000 89 D9 0.00515 0.00229 0.000001000.00000 90 D10 -0.00145 0.01388 0.000001000.00000 91 D11 0.00169 0.00107 0.000001000.00000 92 D12 -0.10657 -0.01031 0.000001000.00000 93 D13 -0.15371 0.13880 0.000001000.00000 94 D14 0.10780 0.01969 0.000001000.00000 95 D15 -0.00045 0.00831 0.000001000.00000 96 D16 -0.04759 0.15743 0.000001000.00000 97 D17 0.10942 -0.02728 0.000001000.00000 98 D18 -0.04598 0.11045 0.000001000.00000 99 D19 0.15647 -0.12018 0.000001000.00000 100 D20 0.04821 -0.13156 0.000001000.00000 101 D21 0.00107 0.01755 0.000001000.00000 102 D22 0.01164 0.02869 0.000001000.00000 103 D23 0.03253 0.01529 0.000001000.00000 104 D24 0.03246 0.01261 0.000001000.00000 105 D25 -0.01233 0.00363 0.000001000.00000 106 D26 0.00856 -0.00977 0.000001000.00000 107 D27 0.00849 -0.01245 0.000001000.00000 108 D28 0.01998 0.01146 0.000001000.00000 109 D29 0.04088 -0.00194 0.000001000.00000 110 D30 0.04081 -0.00462 0.000001000.00000 111 D31 0.18701 0.01274 0.000001000.00000 112 D32 0.02688 0.01732 0.000001000.00000 113 D33 0.00145 0.00012 0.000001000.00000 114 D34 0.00063 0.04349 0.000001000.00000 115 D35 0.04306 -0.00366 0.000001000.00000 116 D36 0.04223 0.03971 0.000001000.00000 117 D37 0.15547 -0.13599 0.000001000.00000 118 D38 0.15464 -0.09262 0.000001000.00000 119 D39 0.01337 -0.02734 0.000001000.00000 120 D40 -0.00122 -0.01639 0.000001000.00000 121 D41 -0.00086 -0.01016 0.000001000.00000 122 D42 -0.02377 -0.04410 0.000001000.00000 123 D43 -0.03837 -0.03314 0.000001000.00000 124 D44 -0.03801 -0.02691 0.000001000.00000 125 D45 -0.01542 -0.03846 0.000001000.00000 126 D46 -0.03001 -0.02751 0.000001000.00000 127 D47 -0.02965 -0.02127 0.000001000.00000 128 D48 -0.00404 -0.00224 0.000001000.00000 129 D49 -0.00333 -0.03672 0.000001000.00000 130 D50 0.00439 0.05234 0.000001000.00000 131 D51 -0.08441 0.11015 0.000001000.00000 132 D52 0.05299 -0.03382 0.000001000.00000 133 D53 0.00211 0.03331 0.000001000.00000 134 D54 -0.08670 0.09112 0.000001000.00000 135 D55 0.05071 -0.05285 0.000001000.00000 136 D56 0.00658 0.02779 0.000001000.00000 137 D57 -0.08222 0.08561 0.000001000.00000 138 D58 0.05518 -0.05836 0.000001000.00000 139 D59 -0.06148 0.00645 0.000001000.00000 140 D60 -0.06546 -0.01906 0.000001000.00000 141 D61 -0.06180 -0.02434 0.000001000.00000 142 D62 -0.06074 0.02171 0.000001000.00000 143 D63 -0.06471 -0.00380 0.000001000.00000 144 D64 -0.06105 -0.00907 0.000001000.00000 145 D65 -0.06676 0.03161 0.000001000.00000 146 D66 -0.07073 0.00610 0.000001000.00000 147 D67 -0.06707 0.00082 0.000001000.00000 148 D68 0.03599 -0.02049 0.000001000.00000 149 D69 0.04513 -0.01317 0.000001000.00000 150 D70 0.13010 -0.11304 0.000001000.00000 151 D71 0.13925 -0.10572 0.000001000.00000 152 D72 -0.00910 0.03294 0.000001000.00000 153 D73 0.00004 0.04026 0.000001000.00000 154 D74 0.09437 -0.04888 0.000001000.00000 155 D75 0.10165 -0.02389 0.000001000.00000 156 D76 0.09785 -0.01854 0.000001000.00000 157 D77 0.17662 -0.12330 0.000001000.00000 158 D78 0.18389 -0.09832 0.000001000.00000 159 D79 0.18010 -0.09297 0.000001000.00000 160 D80 0.02491 0.04238 0.000001000.00000 161 D81 0.03218 0.06737 0.000001000.00000 162 D82 0.02839 0.07272 0.000001000.00000 163 D83 -0.03256 0.02993 0.000001000.00000 164 D84 -0.04321 0.02501 0.000001000.00000 165 D85 -0.14232 0.13259 0.000001000.00000 166 D86 -0.15296 0.12768 0.000001000.00000 167 D87 0.01224 -0.03631 0.000001000.00000 168 D88 0.00159 -0.04123 0.000001000.00000 169 D89 0.00419 -0.04140 0.000001000.00000 170 D90 -0.05654 -0.02378 0.000001000.00000 171 D91 0.01474 -0.07341 0.000001000.00000 172 D92 -0.04600 -0.05579 0.000001000.00000 173 D93 0.00737 -0.05696 0.000001000.00000 174 D94 -0.05337 -0.03933 0.000001000.00000 175 D95 -0.01941 -0.00840 0.000001000.00000 176 D96 -0.01138 0.00036 0.000001000.00000 177 D97 -0.02590 -0.01932 0.000001000.00000 178 D98 -0.01787 -0.01056 0.000001000.00000 RFO step: Lambda0=3.339745063D-05 Lambda=-1.47339258D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.909 Iteration 1 RMS(Cart)= 0.05059518 RMS(Int)= 0.00328269 Iteration 2 RMS(Cart)= 0.00316522 RMS(Int)= 0.00134869 Iteration 3 RMS(Cart)= 0.00001866 RMS(Int)= 0.00134863 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00134863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81755 -0.00384 0.00000 -0.02206 -0.02101 2.79654 R2 2.67574 -0.00717 0.00000 -0.03935 -0.04028 2.63546 R3 2.31042 -0.00723 0.00000 -0.01774 -0.01774 2.29268 R4 2.67491 -0.00810 0.00000 -0.06545 -0.06294 2.61197 R5 4.09511 -0.00012 0.00000 0.08624 0.08678 4.18189 R6 4.80340 0.00097 0.00000 -0.07856 -0.07983 4.72357 R7 2.06766 -0.00047 0.00000 -0.00782 -0.00803 2.05963 R8 2.81993 -0.00420 0.00000 -0.02480 -0.02490 2.79502 R9 4.05758 0.00020 0.00000 0.09123 0.09139 4.14897 R10 2.06646 -0.00050 0.00000 -0.00429 -0.00429 2.06218 R11 2.67370 -0.00738 0.00000 -0.03720 -0.03899 2.63471 R12 2.31158 -0.00822 0.00000 -0.01936 -0.01936 2.29221 R13 2.81019 0.00463 0.00000 0.03122 0.02974 2.83993 R14 2.87817 -0.00030 0.00000 -0.00093 -0.00135 2.87682 R15 2.12792 0.00068 0.00000 0.00697 0.00697 2.13488 R16 2.11671 0.00067 0.00000 0.00301 0.00301 2.11972 R17 2.63107 0.00367 0.00000 0.00293 0.00254 2.63361 R18 2.08111 0.00074 0.00000 0.00459 0.00459 2.08570 R19 2.81159 0.00327 0.00000 0.02842 0.02870 2.84029 R20 2.62526 0.00453 0.00000 0.00756 0.00755 2.63281 R21 2.08239 0.00062 0.00000 0.00574 0.00574 2.08813 R22 2.12615 0.00020 0.00000 0.00064 0.00064 2.12679 R23 2.12742 -0.00087 0.00000 -0.00820 -0.01016 2.11727 R24 3.91501 0.00065 0.00000 0.08179 0.08489 3.99990 R25 2.63777 0.00015 0.00000 0.03159 0.03118 2.66896 R26 2.07795 0.00060 0.00000 0.00541 0.00541 2.08336 R27 2.07914 0.00055 0.00000 0.00435 0.00435 2.08349 A1 1.89246 0.00298 0.00000 0.01529 0.01511 1.90756 A2 2.35583 -0.00014 0.00000 -0.00149 -0.00141 2.35442 A3 2.03490 -0.00284 0.00000 -0.01381 -0.01371 2.02119 A4 1.87320 -0.00128 0.00000 -0.00255 -0.00856 1.86464 A5 1.78669 0.00009 0.00000 -0.08335 -0.08408 1.70261 A6 2.65032 0.00086 0.00000 -0.05325 -0.05725 2.59307 A7 2.09435 0.00082 0.00000 -0.01005 -0.00475 2.08960 A8 1.86720 0.00085 0.00000 -0.02662 -0.02807 1.83912 A9 1.65589 0.00042 0.00000 -0.01161 -0.01412 1.64177 A10 2.20065 0.00018 0.00000 0.03107 0.03114 2.23179 A11 1.52809 -0.00022 0.00000 0.06280 0.06261 1.59070 A12 1.86857 -0.00130 0.00000 -0.00186 0.00001 1.86858 A13 1.88236 0.00159 0.00000 0.03838 0.03908 1.92144 A14 2.19517 0.00017 0.00000 0.01044 0.00807 2.20324 A15 1.74015 -0.00027 0.00000 -0.07624 -0.07833 1.66181 A16 2.11139 0.00085 0.00000 -0.01609 -0.01533 2.09606 A17 1.54276 -0.00056 0.00000 0.04270 0.04139 1.58415 A18 1.89436 0.00322 0.00000 0.01594 0.01294 1.90730 A19 2.35051 0.00000 0.00000 0.00565 0.00508 2.35559 A20 2.03797 -0.00322 0.00000 -0.01924 -0.01962 2.01835 A21 1.89386 -0.00359 0.00000 -0.01801 -0.02162 1.87224 A22 1.97478 -0.00071 0.00000 -0.00128 -0.00100 1.97378 A23 1.86259 0.00029 0.00000 -0.00069 -0.00064 1.86195 A24 1.93160 0.00071 0.00000 0.00069 0.00046 1.93206 A25 1.89950 0.00041 0.00000 0.00500 0.00478 1.90429 A26 1.92542 -0.00043 0.00000 -0.00220 -0.00215 1.92326 A27 1.86538 -0.00022 0.00000 -0.00135 -0.00131 1.86407 A28 1.68959 -0.00101 0.00000 -0.03569 -0.03580 1.65379 A29 1.70516 -0.00036 0.00000 -0.01127 -0.01049 1.69467 A30 1.69013 0.00108 0.00000 0.06401 0.06376 1.75389 A31 2.06381 0.00107 0.00000 0.01501 0.01458 2.07839 A32 2.04075 -0.00023 0.00000 -0.01559 -0.01495 2.02580 A33 2.09937 -0.00072 0.00000 -0.00690 -0.00728 2.09209 A34 1.60919 -0.00047 0.00000 -0.01902 -0.01922 1.58997 A35 1.68522 -0.00018 0.00000 0.02313 0.02354 1.70877 A36 1.72353 0.00063 0.00000 0.03555 0.03520 1.75873 A37 2.11418 0.00054 0.00000 0.00354 0.00264 2.11682 A38 2.02564 -0.00003 0.00000 -0.01546 -0.01417 2.01147 A39 2.08981 -0.00049 0.00000 -0.00202 -0.00330 2.08652 A40 1.97524 0.00022 0.00000 0.00582 0.00589 1.98113 A41 1.90448 0.00026 0.00000 0.01188 0.01146 1.91594 A42 1.92590 -0.00058 0.00000 -0.01118 -0.01248 1.91342 A43 1.89237 0.00006 0.00000 -0.00360 -0.00328 1.88909 A44 1.91055 -0.00017 0.00000 -0.02336 -0.02278 1.88776 A45 1.85084 0.00024 0.00000 0.02190 0.02237 1.87321 A46 1.47083 0.00008 0.00000 0.05923 0.06076 1.53160 A47 1.84605 -0.00014 0.00000 0.07221 0.07172 1.91777 A48 2.05801 -0.00063 0.00000 0.00252 0.00246 2.06047 A49 2.11132 0.00043 0.00000 0.00256 0.00256 2.11388 A50 2.10303 0.00012 0.00000 -0.00705 -0.00706 2.09597 A51 2.06796 -0.00050 0.00000 -0.00542 -0.00510 2.06286 A52 2.10311 0.00044 0.00000 0.00962 0.00943 2.11254 A53 2.10019 -0.00003 0.00000 -0.00501 -0.00518 2.09501 D1 0.01909 -0.00018 0.00000 -0.10423 -0.10497 -0.08588 D2 -1.94329 -0.00069 0.00000 -0.03808 -0.03862 -1.98192 D3 -2.43343 0.00025 0.00000 0.09157 0.08578 -2.34764 D4 2.69288 -0.00070 0.00000 -0.06016 -0.06139 2.63150 D5 -3.12452 0.00026 0.00000 -0.10939 -0.10854 3.05012 D6 1.19628 -0.00026 0.00000 -0.04324 -0.04220 1.15408 D7 0.70615 0.00068 0.00000 0.08641 0.08221 0.78836 D8 -0.45073 -0.00027 0.00000 -0.06532 -0.06496 -0.51569 D9 -0.05352 0.00040 0.00000 0.14336 0.14216 0.08864 D10 3.08967 0.00006 0.00000 0.14744 0.14496 -3.04855 D11 0.02096 -0.00006 0.00000 0.02599 0.02615 0.04711 D12 -1.83786 0.00015 0.00000 0.09697 0.09902 -1.73884 D13 2.67751 -0.00046 0.00000 0.00502 0.00632 2.68383 D14 1.92797 -0.00014 0.00000 -0.08121 -0.08249 1.84548 D15 0.06915 0.00007 0.00000 -0.01023 -0.00962 0.05953 D16 -1.69867 -0.00054 0.00000 -0.10218 -0.10231 -1.80098 D17 2.85677 0.00027 0.00000 -0.08016 -0.08269 2.77408 D18 -0.76986 -0.00013 0.00000 -0.10113 -0.10252 -0.87238 D19 -2.61627 0.00033 0.00000 -0.00647 -0.00829 -2.62456 D20 1.80809 0.00054 0.00000 0.06451 0.06458 1.87268 D21 0.04028 -0.00008 0.00000 -0.02744 -0.02812 0.01216 D22 3.03255 -0.00081 0.00000 -0.03291 -0.03604 2.99651 D23 0.90876 -0.00127 0.00000 -0.03616 -0.03815 0.87061 D24 -1.21225 -0.00086 0.00000 -0.04802 -0.05035 -1.26259 D25 1.06571 0.00025 0.00000 0.01487 0.01366 1.07937 D26 -1.05809 -0.00020 0.00000 0.01163 0.01155 -1.04653 D27 3.10409 0.00020 0.00000 -0.00023 -0.00064 3.10345 D28 -1.15284 -0.00002 0.00000 -0.03537 -0.03606 -1.18890 D29 3.00655 -0.00047 0.00000 -0.03862 -0.03817 2.96838 D30 0.88555 -0.00007 0.00000 -0.05048 -0.05037 0.83518 D31 1.13700 -0.00084 0.00000 -0.16478 -0.16022 0.97677 D32 -1.34957 -0.00011 0.00000 0.01765 0.01702 -1.33255 D33 -0.05430 0.00016 0.00000 0.06029 0.05994 0.00564 D34 3.05693 0.00002 0.00000 0.16262 0.16287 -3.06339 D35 1.90391 0.00138 0.00000 0.07099 0.07188 1.97579 D36 -1.26805 0.00124 0.00000 0.17332 0.17481 -1.09324 D37 -2.73897 0.00073 0.00000 0.07140 0.07082 -2.66815 D38 0.37226 0.00059 0.00000 0.17373 0.17375 0.54600 D39 -1.14654 -0.00038 0.00000 -0.00184 -0.00280 -1.14933 D40 0.94452 0.00042 0.00000 0.00322 0.00271 0.94723 D41 3.07244 -0.00016 0.00000 0.00851 0.00825 3.08069 D42 -3.09394 0.00067 0.00000 0.01981 0.01934 -3.07460 D43 -1.00288 0.00146 0.00000 0.02487 0.02485 -0.97804 D44 1.12503 0.00089 0.00000 0.03017 0.03039 1.15542 D45 1.07449 -0.00008 0.00000 0.03375 0.03416 1.10865 D46 -3.11763 0.00072 0.00000 0.03882 0.03966 -3.07798 D47 -0.98972 0.00014 0.00000 0.04411 0.04520 -0.94452 D48 0.06659 -0.00040 0.00000 -0.12734 -0.12580 -0.05921 D49 -3.05081 -0.00033 0.00000 -0.20920 -0.20692 3.02546 D50 1.05767 -0.00072 0.00000 -0.00026 0.00005 1.05772 D51 -0.73216 0.00003 0.00000 0.02978 0.02981 -0.70235 D52 2.82482 -0.00008 0.00000 0.05013 0.05028 2.87509 D53 -3.13691 -0.00044 0.00000 0.00471 0.00496 -3.13196 D54 1.35645 0.00030 0.00000 0.03475 0.03472 1.39117 D55 -1.36976 0.00019 0.00000 0.05510 0.05518 -1.31458 D56 -1.11347 -0.00018 0.00000 0.00307 0.00328 -1.11019 D57 -2.90329 0.00057 0.00000 0.03311 0.03304 -2.87025 D58 0.65368 0.00046 0.00000 0.05346 0.05351 0.70719 D59 0.22523 -0.00072 0.00000 -0.01394 -0.01385 0.21138 D60 2.33382 -0.00032 0.00000 -0.00629 -0.00588 2.32794 D61 -1.92237 -0.00022 0.00000 0.02075 0.02072 -1.90165 D62 -1.84208 -0.00092 0.00000 -0.01563 -0.01564 -1.85772 D63 0.26652 -0.00052 0.00000 -0.00799 -0.00768 0.25884 D64 2.29351 -0.00041 0.00000 0.01906 0.01892 2.31244 D65 2.39973 -0.00065 0.00000 -0.01568 -0.01564 2.38408 D66 -1.77487 -0.00024 0.00000 -0.00804 -0.00768 -1.78254 D67 0.25213 -0.00014 0.00000 0.01901 0.01892 0.27105 D68 -1.16194 0.00120 0.00000 0.00972 0.00975 -1.15219 D69 1.82283 0.00062 0.00000 -0.00501 -0.00495 1.81788 D70 0.61878 0.00008 0.00000 -0.03450 -0.03458 0.58420 D71 -2.67963 -0.00050 0.00000 -0.04923 -0.04928 -2.72891 D72 -2.95257 0.00033 0.00000 -0.05743 -0.05743 -3.01000 D73 0.03220 -0.00024 0.00000 -0.07216 -0.07213 -0.03993 D74 -1.33794 0.00100 0.00000 -0.01573 -0.01593 -1.35387 D75 2.82981 0.00049 0.00000 -0.03203 -0.03202 2.79778 D76 0.81813 0.00027 0.00000 -0.04358 -0.04462 0.77351 D77 0.39020 0.00058 0.00000 0.00020 0.00022 0.39042 D78 -1.72524 0.00006 0.00000 -0.01611 -0.01588 -1.74112 D79 2.54627 -0.00016 0.00000 -0.02766 -0.02847 2.51779 D80 -3.09814 0.00054 0.00000 -0.04392 -0.04388 3.14117 D81 1.06961 0.00002 0.00000 -0.06022 -0.05997 1.00964 D82 -0.94207 -0.00020 0.00000 -0.07177 -0.07257 -1.01464 D83 1.13260 -0.00094 0.00000 -0.01010 -0.01016 1.12244 D84 -1.84416 -0.00039 0.00000 -0.00400 -0.00396 -1.84812 D85 -0.55302 -0.00038 0.00000 -0.00262 -0.00257 -0.55559 D86 2.75341 0.00018 0.00000 0.00348 0.00363 2.75704 D87 2.94784 -0.00043 0.00000 0.04564 0.04541 2.99325 D88 -0.02891 0.00013 0.00000 0.05173 0.05161 0.02269 D89 1.50986 -0.00028 0.00000 -0.00988 -0.00870 1.50116 D90 1.73003 -0.00038 0.00000 -0.00093 0.00120 1.73123 D91 -0.67501 -0.00003 0.00000 0.00689 0.00768 -0.66733 D92 -0.45484 -0.00013 0.00000 0.01584 0.01757 -0.43727 D93 -2.71309 -0.00014 0.00000 0.01095 0.01117 -2.70192 D94 -2.49292 -0.00024 0.00000 0.01990 0.02106 -2.47186 D95 0.03292 0.00002 0.00000 0.02143 0.02157 0.05449 D96 3.00996 -0.00049 0.00000 0.01677 0.01686 3.02683 D97 -2.95263 0.00056 0.00000 0.03519 0.03523 -2.91741 D98 0.02441 0.00005 0.00000 0.03053 0.03052 0.05493 Item Value Threshold Converged? Maximum Force 0.008217 0.000450 NO RMS Force 0.001659 0.000300 NO Maximum Displacement 0.294607 0.001800 NO RMS Displacement 0.051653 0.001200 NO Predicted change in Energy=-6.499397D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868939 0.108283 -0.439238 2 6 0 0.719370 1.033455 -0.551253 3 6 0 0.162906 1.135059 0.709890 4 6 0 1.002490 0.327268 1.621042 5 8 0 2.051513 -0.239992 0.898801 6 8 0 0.941561 0.014605 2.791454 7 8 0 2.645733 -0.391553 -1.225809 8 6 0 -2.411400 0.610625 -0.140904 9 6 0 -1.601955 -0.162034 0.862236 10 6 0 -0.627442 -0.311472 -1.680176 11 6 0 -1.770163 0.651810 -1.520997 12 1 0 -3.414206 0.095565 -0.214284 13 1 0 -2.607931 1.652248 0.226009 14 1 0 -2.541218 0.416434 -2.306302 15 1 0 -1.387786 1.684461 -1.727733 16 6 0 -0.981130 -1.344863 0.465072 17 6 0 -0.507505 -1.433164 -0.862563 18 1 0 -0.140835 -0.305710 -2.672238 19 1 0 -1.871091 -0.011515 1.921989 20 1 0 0.083337 -2.307978 -1.180667 21 1 0 -0.717544 -2.124211 1.198948 22 1 0 -0.407325 1.981075 1.097104 23 1 0 0.694072 1.769143 -1.355009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479865 0.000000 3 C 2.298981 1.382193 0.000000 4 C 2.245761 2.301678 1.479062 0.000000 5 O 1.394624 2.344979 2.343777 1.394226 0.000000 6 O 3.362466 3.501587 2.488902 1.212986 2.208835 7 O 1.213235 2.489287 3.498844 3.364746 2.211342 8 C 4.320028 3.185732 2.761509 3.852192 4.660700 9 C 3.716720 2.969123 2.195540 2.756508 3.654483 10 C 2.819226 2.212961 2.903363 3.736670 3.719278 11 C 3.835190 2.698857 2.991177 4.203015 4.610416 12 H 5.287947 4.252015 3.838018 4.788456 5.587991 13 H 4.782128 3.472459 2.859924 4.091067 5.073820 14 H 4.798997 3.753977 4.114137 5.290543 5.638862 15 H 3.840679 2.499604 2.940832 4.332399 4.736135 16 C 3.324500 3.095321 2.742038 2.840253 3.256653 17 C 2.864043 2.772425 3.085098 3.398161 3.327857 18 H 3.032634 2.651771 3.688749 4.487773 4.190826 19 H 4.424654 3.730867 2.630772 2.909091 4.060288 20 H 3.094577 3.459172 3.928746 3.954610 3.531922 21 H 3.789139 3.885714 3.411336 3.024306 3.362744 22 H 3.324015 2.210092 1.091257 2.235434 3.319390 23 H 2.231010 1.089909 2.224412 3.321295 3.310427 6 7 8 9 10 6 O 0.000000 7 O 4.382644 0.000000 8 C 4.494031 5.268394 0.000000 9 C 3.197274 4.738720 1.502829 0.000000 10 C 4.750113 3.305532 2.530242 2.726878 0.000000 11 C 5.133879 4.547074 1.522345 2.523972 1.503017 12 H 5.292799 6.163062 1.129731 2.123560 3.174991 13 H 4.675712 5.821159 1.121708 2.169883 3.378176 14 H 6.186949 5.359550 2.177960 3.355067 2.141126 15 H 5.351386 4.564103 2.172310 3.188001 2.136383 16 C 3.310128 4.113638 2.497361 1.393646 2.407298 17 C 4.188994 3.340631 2.884906 2.405935 1.393222 18 H 5.579078 3.140778 3.521759 3.827273 1.104992 19 H 2.944090 5.518584 2.221378 1.103706 3.822594 20 H 4.680672 3.200094 3.977821 3.408627 2.177327 21 H 3.140579 4.493683 3.484778 2.178462 3.403453 22 H 2.925290 4.510705 2.725273 2.464796 3.607978 23 H 4.509192 2.914495 3.529896 3.730598 2.486180 11 12 13 14 15 11 C 0.000000 12 H 2.172507 0.000000 13 H 2.180541 1.807540 0.000000 14 H 1.125448 2.289455 2.818560 0.000000 15 H 1.120410 2.986887 2.303670 1.809154 0.000000 16 C 2.924679 2.907958 3.418525 3.635459 3.761724 17 C 2.524867 3.347565 3.888000 3.105058 3.353058 18 H 2.212896 4.113091 4.280186 2.533228 2.531355 19 H 3.507754 2.637486 2.487447 4.302401 4.053441 20 H 3.508793 4.352439 4.990496 3.946868 4.289878 21 H 4.026462 3.767840 4.333799 4.697599 4.849810 22 H 3.237086 3.783678 2.389477 4.311006 3.004827 23 H 2.710800 4.580400 3.662854 3.633439 2.116655 16 17 18 19 20 16 C 0.000000 17 C 1.412350 0.000000 18 H 3.410081 2.163451 0.000000 19 H 2.166208 3.410892 4.918054 0.000000 20 H 2.183836 1.102535 2.506813 4.326663 0.000000 21 H 1.102467 2.184374 4.315740 2.513353 2.517488 22 H 3.433742 3.937938 4.416825 2.606426 4.881083 23 H 3.976937 3.455583 2.595607 4.526534 4.126295 21 22 23 21 H 0.000000 22 H 4.118249 0.000000 23 H 4.865548 2.696451 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 1.478651 -1.092555 -0.246416 2 6 0 0.323975 -0.715156 -1.091574 3 6 0 0.255730 0.665323 -1.082861 4 6 0 1.404377 1.151592 -0.288018 5 8 0 2.147685 0.061087 0.161605 6 8 0 1.784454 2.238761 0.092692 7 8 0 1.942006 -2.140649 0.152007 8 6 0 -2.424491 0.750504 -0.423243 9 6 0 -1.272388 1.335890 0.343880 10 6 0 -1.274616 -1.390279 0.281712 11 6 0 -2.326887 -0.759875 -0.586837 12 1 0 -3.360890 0.999828 0.157520 13 1 0 -2.524134 1.242988 -1.426119 14 1 0 -3.317324 -1.234326 -0.340739 15 1 0 -2.093760 -1.008609 -1.654125 16 6 0 -0.781794 0.652989 1.455281 17 6 0 -0.815320 -0.758826 1.435567 18 1 0 -1.179431 -2.486996 0.186019 19 1 0 -1.147921 2.430203 0.272100 20 1 0 -0.338603 -1.333536 2.246760 21 1 0 -0.234967 1.181810 2.253255 22 1 0 -0.175509 1.294794 -1.863015 23 1 0 -0.024040 -1.397396 -1.867032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582447 0.8806072 0.6723598 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 470.6423215136 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.008240 -0.005023 -0.013881 Ang= 1.94 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) = -0.469307388378E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002629339 0.002220903 -0.007968850 2 6 0.004182715 0.003366214 -0.014544466 3 6 -0.005451535 0.017238083 0.013842784 4 6 -0.007692624 -0.002954032 0.004106529 5 8 0.011680946 -0.010279893 0.005338334 6 8 -0.000663919 -0.001023260 0.022653958 7 8 0.013454056 -0.006419999 -0.014640476 8 6 0.005182338 -0.005923607 0.003783866 9 6 -0.010277236 -0.009445480 -0.009006080 10 6 -0.013036804 -0.009877718 -0.000112314 11 6 0.008027993 -0.006140687 0.002157255 12 1 0.001832415 0.001488643 0.000390140 13 1 0.001143894 -0.000896455 0.000038342 14 1 0.000814266 -0.000226171 0.001350421 15 1 -0.002991609 0.002563994 -0.002059784 16 6 -0.000816610 0.009712700 -0.004297915 17 6 -0.002292079 0.011694917 0.000975663 18 1 0.001313763 0.001693695 0.003185773 19 1 0.002977314 0.001822388 -0.001307278 20 1 -0.000415465 0.001987329 0.000646221 21 1 -0.000524830 0.001297327 -0.001242446 22 1 -0.005328836 -0.001093072 -0.000018048 23 1 -0.003747494 -0.000805820 -0.003271630 ------------------------------------------------------------------- Cartesian Forces: Max 0.022653958 RMS 0.006858489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022155947 RMS 0.004509812 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05659 0.00191 0.00614 0.00982 0.01107 Eigenvalues --- 0.01381 0.01844 0.01958 0.02176 0.02247 Eigenvalues --- 0.02982 0.03083 0.03260 0.03360 0.03590 Eigenvalues --- 0.03992 0.04193 0.04378 0.04782 0.05318 Eigenvalues --- 0.05370 0.05580 0.06343 0.06748 0.07117 Eigenvalues --- 0.07432 0.07455 0.08489 0.08691 0.09051 Eigenvalues --- 0.10039 0.10744 0.11931 0.13829 0.15641 Eigenvalues --- 0.15879 0.17653 0.21687 0.24953 0.25079 Eigenvalues --- 0.26186 0.28060 0.28883 0.29136 0.30415 Eigenvalues --- 0.31157 0.31302 0.31440 0.31453 0.32678 Eigenvalues --- 0.32711 0.32945 0.33221 0.34046 0.34069 Eigenvalues --- 0.34517 0.37794 0.39199 0.41694 0.41992 Eigenvalues --- 0.50919 0.96232 1.008541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D13 D85 D16 1 0.54365 0.52111 0.14054 0.12968 0.12637 D86 D19 D77 D70 D51 1 0.12564 -0.12494 -0.12157 -0.12058 0.11683 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00504 0.02396 0.00742 -0.05659 2 R2 -0.00223 0.01840 0.00157 0.00191 3 R3 0.00104 0.00315 0.00203 0.00614 4 R4 0.05239 -0.10567 0.00077 0.00982 5 R5 -0.31561 0.54365 0.00276 0.01107 6 R6 0.21295 0.04879 0.00134 0.01381 7 R7 -0.00208 -0.00548 0.00041 0.01844 8 R8 0.00393 0.03050 -0.00079 0.01958 9 R9 -0.36374 0.52111 -0.00078 0.02176 10 R10 0.00860 -0.00277 -0.00043 0.02247 11 R11 -0.00307 0.01700 -0.00158 0.02982 12 R12 0.00105 0.00483 0.00132 0.03083 13 R13 0.01178 0.00149 -0.00165 0.03260 14 R14 0.00475 0.00565 -0.00029 0.03360 15 R15 -0.00200 0.00207 0.00071 0.03590 16 R16 -0.00107 0.00185 -0.00012 0.03992 17 R17 0.04251 -0.10259 0.00215 0.04193 18 R18 0.00488 -0.00009 0.00291 0.04378 19 R19 0.01506 -0.00618 0.00072 0.04782 20 R20 0.04267 -0.10224 -0.00135 0.05318 21 R21 0.00483 -0.00143 0.00045 0.05370 22 R22 -0.00122 0.00227 0.00016 0.05580 23 R23 0.00040 0.00380 -0.00116 0.06343 24 R24 0.17928 -0.02717 -0.00068 0.06748 25 R25 -0.02896 0.11670 -0.00266 0.07117 26 R26 -0.00179 0.00115 -0.00006 0.07432 27 R27 -0.00178 0.00110 -0.00123 0.07455 28 A1 0.00743 -0.01271 0.00008 0.08489 29 A2 -0.00441 0.00668 -0.00120 0.08691 30 A3 -0.00300 0.00598 0.00035 0.09051 31 A4 -0.01129 0.01851 0.00030 0.10039 32 A5 0.10282 -0.00922 -0.00003 0.10744 33 A6 0.08325 -0.05954 -0.00108 0.11931 34 A7 -0.01262 0.00311 0.00059 0.13829 35 A8 0.02100 -0.02812 0.00026 0.15641 36 A9 0.02132 0.00002 0.00029 0.15879 37 A10 -0.04585 0.03775 -0.00116 0.17653 38 A11 0.03347 -0.08357 0.00331 0.21687 39 A12 -0.00765 0.01750 0.00005 0.24953 40 A13 0.00246 -0.00360 0.00189 0.25079 41 A14 -0.04510 0.03790 -0.00083 0.26186 42 A15 0.10418 -0.01471 -0.00001 0.28060 43 A16 -0.02129 0.00913 -0.00095 0.28883 44 A17 0.04550 -0.10233 0.00020 0.29136 45 A18 0.00591 -0.01366 -0.00014 0.30415 46 A19 -0.00358 0.00261 0.00182 0.31157 47 A20 -0.00206 0.00724 -0.00098 0.31302 48 A21 0.00548 -0.01361 0.00066 0.31440 49 A22 -0.00827 0.01971 -0.00074 0.31453 50 A23 0.00276 -0.01215 0.00063 0.32678 51 A24 -0.00110 0.00498 -0.00064 0.32711 52 A25 0.00018 -0.01739 -0.00336 0.32945 53 A26 0.00411 0.00368 0.00316 0.33221 54 A27 0.00291 -0.00100 0.00010 0.34046 55 A28 0.06364 -0.08027 -0.00168 0.34069 56 A29 0.05203 -0.02062 0.00621 0.34517 57 A30 0.00887 -0.02630 0.00020 0.37794 58 A31 -0.03668 0.03146 -0.00093 0.39199 59 A32 -0.00188 0.00421 -0.02488 0.41694 60 A33 -0.01633 0.01978 -0.00995 0.41992 61 A34 0.08289 -0.07807 0.03704 0.50919 62 A35 0.02864 -0.02046 0.00129 0.96232 63 A36 0.02253 -0.03907 0.03648 1.00854 64 A37 -0.03522 0.02776 0.000001000.00000 65 A38 -0.00173 0.00362 0.000001000.00000 66 A39 -0.01545 0.02195 0.000001000.00000 67 A40 -0.01537 0.01484 0.000001000.00000 68 A41 -0.00030 -0.01391 0.000001000.00000 69 A42 0.01161 0.00396 0.000001000.00000 70 A43 0.00457 -0.01791 0.000001000.00000 71 A44 0.00234 0.00812 0.000001000.00000 72 A45 -0.00230 0.00455 0.000001000.00000 73 A46 -0.12985 0.11249 0.000001000.00000 74 A47 -0.12369 0.09143 0.000001000.00000 75 A48 -0.01583 0.01648 0.000001000.00000 76 A49 -0.00544 0.01253 0.000001000.00000 77 A50 0.02183 -0.02801 0.000001000.00000 78 A51 -0.01534 0.01541 0.000001000.00000 79 A52 -0.00512 0.01377 0.000001000.00000 80 A53 0.02122 -0.02815 0.000001000.00000 81 D1 -0.00035 -0.03291 0.000001000.00000 82 D2 -0.05757 -0.00388 0.000001000.00000 83 D3 -0.17419 0.02702 0.000001000.00000 84 D4 -0.15459 0.09848 0.000001000.00000 85 D5 0.00503 -0.04753 0.000001000.00000 86 D6 -0.05218 -0.01849 0.000001000.00000 87 D7 -0.16880 0.01241 0.000001000.00000 88 D8 -0.14920 0.08386 0.000001000.00000 89 D9 0.00201 0.04216 0.000001000.00000 90 D10 -0.00221 0.05364 0.000001000.00000 91 D11 -0.00075 0.00880 0.000001000.00000 92 D12 -0.11663 0.01919 0.000001000.00000 93 D13 -0.15439 0.14054 0.000001000.00000 94 D14 0.11650 -0.00537 0.000001000.00000 95 D15 0.00062 0.00502 0.000001000.00000 96 D16 -0.03714 0.12637 0.000001000.00000 97 D17 0.12182 -0.05589 0.000001000.00000 98 D18 -0.03182 0.07584 0.000001000.00000 99 D19 0.15824 -0.12494 0.000001000.00000 100 D20 0.04236 -0.11455 0.000001000.00000 101 D21 0.00460 0.00680 0.000001000.00000 102 D22 0.01701 0.01539 0.000001000.00000 103 D23 0.03513 0.00311 0.000001000.00000 104 D24 0.03612 -0.00260 0.000001000.00000 105 D25 -0.01099 0.00557 0.000001000.00000 106 D26 0.00713 -0.00671 0.000001000.00000 107 D27 0.00812 -0.01242 0.000001000.00000 108 D28 0.02004 0.00383 0.000001000.00000 109 D29 0.03816 -0.00845 0.000001000.00000 110 D30 0.03915 -0.01416 0.000001000.00000 111 D31 0.18017 -0.02754 0.000001000.00000 112 D32 0.02768 0.02075 0.000001000.00000 113 D33 0.00126 0.01815 0.000001000.00000 114 D34 -0.00383 0.08878 0.000001000.00000 115 D35 0.04087 0.01283 0.000001000.00000 116 D36 0.03578 0.08345 0.000001000.00000 117 D37 0.15218 -0.11364 0.000001000.00000 118 D38 0.14709 -0.04301 0.000001000.00000 119 D39 0.01274 -0.02564 0.000001000.00000 120 D40 -0.00374 -0.01240 0.000001000.00000 121 D41 -0.00308 -0.00469 0.000001000.00000 122 D42 -0.02365 -0.03764 0.000001000.00000 123 D43 -0.04013 -0.02440 0.000001000.00000 124 D44 -0.03947 -0.01670 0.000001000.00000 125 D45 -0.01456 -0.03420 0.000001000.00000 126 D46 -0.03103 -0.02096 0.000001000.00000 127 D47 -0.03038 -0.01326 0.000001000.00000 128 D48 -0.00169 -0.03811 0.000001000.00000 129 D49 0.00216 -0.09353 0.000001000.00000 130 D50 0.00402 0.05219 0.000001000.00000 131 D51 -0.08638 0.11683 0.000001000.00000 132 D52 0.04710 -0.01891 0.000001000.00000 133 D53 0.00118 0.03425 0.000001000.00000 134 D54 -0.08922 0.09890 0.000001000.00000 135 D55 0.04426 -0.03684 0.000001000.00000 136 D56 0.00562 0.02877 0.000001000.00000 137 D57 -0.08478 0.09342 0.000001000.00000 138 D58 0.04871 -0.04232 0.000001000.00000 139 D59 -0.06056 0.00357 0.000001000.00000 140 D60 -0.06543 -0.01945 0.000001000.00000 141 D61 -0.06152 -0.01979 0.000001000.00000 142 D62 -0.05896 0.01818 0.000001000.00000 143 D63 -0.06382 -0.00484 0.000001000.00000 144 D64 -0.05992 -0.00518 0.000001000.00000 145 D65 -0.06495 0.02751 0.000001000.00000 146 D66 -0.06982 0.00449 0.000001000.00000 147 D67 -0.06592 0.00415 0.000001000.00000 148 D68 0.03550 -0.02190 0.000001000.00000 149 D69 0.04133 -0.01802 0.000001000.00000 150 D70 0.13202 -0.12058 0.000001000.00000 151 D71 0.13786 -0.11670 0.000001000.00000 152 D72 -0.00324 0.01663 0.000001000.00000 153 D73 0.00259 0.02051 0.000001000.00000 154 D74 0.09534 -0.05257 0.000001000.00000 155 D75 0.10262 -0.03174 0.000001000.00000 156 D76 0.10169 -0.03196 0.000001000.00000 157 D77 0.17603 -0.12157 0.000001000.00000 158 D78 0.18331 -0.10075 0.000001000.00000 159 D79 0.18238 -0.10097 0.000001000.00000 160 D80 0.03011 0.02849 0.000001000.00000 161 D81 0.03738 0.04932 0.000001000.00000 162 D82 0.03646 0.04910 0.000001000.00000 163 D83 -0.03254 0.02982 0.000001000.00000 164 D84 -0.03961 0.02577 0.000001000.00000 165 D85 -0.14173 0.12968 0.000001000.00000 166 D86 -0.14880 0.12564 0.000001000.00000 167 D87 0.00761 -0.02279 0.000001000.00000 168 D88 0.00054 -0.02683 0.000001000.00000 169 D89 0.00007 -0.03997 0.000001000.00000 170 D90 -0.06368 -0.01763 0.000001000.00000 171 D91 0.01017 -0.06620 0.000001000.00000 172 D92 -0.05358 -0.04387 0.000001000.00000 173 D93 0.00482 -0.05178 0.000001000.00000 174 D94 -0.05893 -0.02945 0.000001000.00000 175 D95 -0.02003 -0.00250 0.000001000.00000 176 D96 -0.01566 0.00570 0.000001000.00000 177 D97 -0.02307 -0.01041 0.000001000.00000 178 D98 -0.01870 -0.00221 0.000001000.00000 RFO step: Lambda0=9.574320971D-04 Lambda=-7.72068750D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02568519 RMS(Int)= 0.00053099 Iteration 2 RMS(Cart)= 0.00049969 RMS(Int)= 0.00025793 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00025793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79654 0.01578 0.00000 0.02657 0.02673 2.82327 R2 2.63546 0.01996 0.00000 0.03231 0.03216 2.66762 R3 2.29268 0.02075 0.00000 0.01534 0.01534 2.30802 R4 2.61197 0.02103 0.00000 0.05310 0.05342 2.66538 R5 4.18189 0.00222 0.00000 -0.08382 -0.08384 4.09805 R6 4.72357 0.00157 0.00000 0.09230 0.09172 4.81528 R7 2.05963 0.00180 0.00000 0.00659 0.00649 2.06612 R8 2.79502 0.01612 0.00000 0.02824 0.02822 2.82325 R9 4.14897 0.00197 0.00000 -0.07827 -0.07818 4.07079 R10 2.06218 0.00193 0.00000 0.00451 0.00451 2.06669 R11 2.63471 0.02054 0.00000 0.03236 0.03208 2.66679 R12 2.29221 0.02216 0.00000 0.01602 0.01602 2.30823 R13 2.83993 -0.01084 0.00000 -0.02368 -0.02375 2.81618 R14 2.87682 -0.00123 0.00000 -0.00497 -0.00500 2.87181 R15 2.13488 -0.00233 0.00000 -0.00611 -0.00611 2.12878 R16 2.11972 -0.00102 0.00000 -0.00154 -0.00154 2.11818 R17 2.63361 -0.01054 0.00000 -0.00314 -0.00317 2.63043 R18 2.08570 -0.00173 0.00000 -0.00328 -0.00328 2.08242 R19 2.84029 -0.00915 0.00000 -0.02293 -0.02276 2.81753 R20 2.63281 -0.01206 0.00000 -0.00663 -0.00661 2.62620 R21 2.08813 -0.00227 0.00000 -0.00523 -0.00523 2.08290 R22 2.12679 -0.00145 0.00000 -0.00232 -0.00232 2.12446 R23 2.11727 0.00159 0.00000 0.00305 0.00305 2.12032 R24 3.99990 0.00090 0.00000 0.01832 0.01896 4.01886 R25 2.66896 -0.00420 0.00000 -0.03001 -0.03002 2.63893 R26 2.08336 -0.00187 0.00000 -0.00445 -0.00445 2.07891 R27 2.08349 -0.00199 0.00000 -0.00435 -0.00435 2.07914 A1 1.90756 -0.00359 0.00000 -0.00378 -0.00357 1.90399 A2 2.35442 -0.00029 0.00000 -0.00129 -0.00140 2.35302 A3 2.02119 0.00388 0.00000 0.00510 0.00499 2.02617 A4 1.86464 0.00163 0.00000 0.00250 0.00144 1.86607 A5 1.70261 0.00238 0.00000 0.04011 0.04003 1.74264 A6 2.59307 -0.00005 0.00000 0.02601 0.02489 2.61795 A7 2.08960 -0.00076 0.00000 0.00364 0.00436 2.09396 A8 1.83912 -0.00226 0.00000 0.01522 0.01493 1.85406 A9 1.64177 -0.00122 0.00000 0.01191 0.01145 1.65322 A10 2.23179 -0.00043 0.00000 -0.01895 -0.01904 2.21275 A11 1.59070 -0.00079 0.00000 -0.02096 -0.02101 1.56969 A12 1.86858 0.00173 0.00000 -0.00207 -0.00155 1.86703 A13 1.92144 -0.00464 0.00000 -0.02336 -0.02328 1.89816 A14 2.20324 0.00063 0.00000 -0.00406 -0.00447 2.19877 A15 1.66181 0.00182 0.00000 0.03588 0.03562 1.69743 A16 2.09606 -0.00116 0.00000 0.00736 0.00733 2.10340 A17 1.58415 0.00039 0.00000 -0.00915 -0.00952 1.57463 A18 1.90730 -0.00399 0.00000 -0.00297 -0.00332 1.90398 A19 2.35559 -0.00044 0.00000 -0.00309 -0.00340 2.35218 A20 2.01835 0.00450 0.00000 0.00880 0.00850 2.02685 A21 1.87224 0.00424 0.00000 0.01035 0.01011 1.88235 A22 1.97378 0.00193 0.00000 0.00210 0.00221 1.97599 A23 1.86195 -0.00037 0.00000 0.00556 0.00549 1.86743 A24 1.93206 -0.00117 0.00000 -0.00357 -0.00358 1.92848 A25 1.90429 -0.00148 0.00000 0.00002 -0.00003 1.90426 A26 1.92326 0.00056 0.00000 -0.00403 -0.00407 1.91920 A27 1.86407 0.00039 0.00000 0.00021 0.00023 1.86430 A28 1.65379 0.00231 0.00000 0.02559 0.02578 1.67956 A29 1.69467 -0.00001 0.00000 -0.00143 -0.00136 1.69331 A30 1.75389 -0.00352 0.00000 -0.03532 -0.03546 1.71843 A31 2.07839 -0.00254 0.00000 -0.00683 -0.00697 2.07141 A32 2.02580 0.00080 0.00000 0.00689 0.00713 2.03293 A33 2.09209 0.00224 0.00000 0.00495 0.00477 2.09686 A34 1.58997 0.00217 0.00000 0.02795 0.02797 1.61795 A35 1.70877 -0.00088 0.00000 -0.01604 -0.01605 1.69272 A36 1.75873 -0.00262 0.00000 -0.02347 -0.02356 1.73517 A37 2.11682 -0.00191 0.00000 -0.00711 -0.00721 2.10961 A38 2.01147 0.00043 0.00000 0.00787 0.00828 2.01975 A39 2.08652 0.00194 0.00000 0.00396 0.00359 2.09010 A40 1.98113 -0.00029 0.00000 -0.00148 -0.00178 1.97935 A41 1.91594 -0.00103 0.00000 -0.00302 -0.00303 1.91291 A42 1.91342 0.00107 0.00000 -0.00498 -0.00517 1.90825 A43 1.88909 0.00006 0.00000 0.00152 0.00165 1.89073 A44 1.88776 0.00052 0.00000 0.01728 0.01773 1.90549 A45 1.87321 -0.00032 0.00000 -0.00955 -0.00970 1.86351 A46 1.53160 -0.00019 0.00000 -0.05247 -0.05210 1.47949 A47 1.91777 -0.00006 0.00000 -0.05727 -0.05717 1.86060 A48 2.06047 0.00170 0.00000 -0.00064 -0.00071 2.05976 A49 2.11388 -0.00093 0.00000 -0.00301 -0.00299 2.11089 A50 2.09597 -0.00057 0.00000 0.00372 0.00376 2.09974 A51 2.06286 0.00258 0.00000 0.00378 0.00377 2.06663 A52 2.11254 -0.00154 0.00000 -0.00647 -0.00645 2.10609 A53 2.09501 -0.00083 0.00000 0.00266 0.00266 2.09767 D1 -0.08588 0.00090 0.00000 0.04090 0.04077 -0.04511 D2 -1.98192 0.00206 0.00000 0.00937 0.00920 -1.97272 D3 -2.34764 0.00028 0.00000 -0.04133 -0.04209 -2.38973 D4 2.63150 0.00173 0.00000 0.00960 0.00921 2.64071 D5 3.05012 0.00043 0.00000 0.04662 0.04676 3.09688 D6 1.15408 0.00159 0.00000 0.01508 0.01520 1.16928 D7 0.78836 -0.00020 0.00000 -0.03562 -0.03609 0.75226 D8 -0.51569 0.00126 0.00000 0.01531 0.01521 -0.50048 D9 0.08864 0.00018 0.00000 -0.03861 -0.03876 0.04988 D10 -3.04855 0.00057 0.00000 -0.04308 -0.04348 -3.09203 D11 0.04711 -0.00118 0.00000 -0.02509 -0.02508 0.02203 D12 -1.73884 -0.00219 0.00000 -0.05571 -0.05549 -1.79433 D13 2.68383 0.00095 0.00000 -0.02026 -0.02005 2.66378 D14 1.84548 0.00117 0.00000 0.02572 0.02561 1.87109 D15 0.05953 0.00016 0.00000 -0.00491 -0.00480 0.05474 D16 -1.80098 0.00330 0.00000 0.03054 0.03064 -1.77034 D17 2.77408 -0.00095 0.00000 0.02321 0.02249 2.79657 D18 -0.87238 0.00118 0.00000 0.02803 0.02752 -0.84486 D19 -2.62456 -0.00207 0.00000 0.00157 0.00116 -2.62340 D20 1.87268 -0.00307 0.00000 -0.02905 -0.02925 1.84343 D21 0.01216 0.00007 0.00000 0.00640 0.00619 0.01835 D22 2.99651 0.00098 0.00000 0.01618 0.01578 3.01229 D23 0.87061 0.00263 0.00000 0.02024 0.02015 0.89076 D24 -1.26259 0.00160 0.00000 0.02774 0.02732 -1.23527 D25 1.07937 -0.00103 0.00000 -0.00378 -0.00414 1.07523 D26 -1.04653 0.00062 0.00000 0.00028 0.00023 -1.04630 D27 3.10345 -0.00041 0.00000 0.00778 0.00740 3.11085 D28 -1.18890 0.00031 0.00000 0.02043 0.02039 -1.16852 D29 2.96838 0.00196 0.00000 0.02449 0.02476 2.99314 D30 0.83518 0.00093 0.00000 0.03199 0.03193 0.86711 D31 0.97677 0.00127 0.00000 0.06789 0.06881 1.04559 D32 -1.33255 0.00006 0.00000 -0.00671 -0.00663 -1.33918 D33 0.00564 0.00142 0.00000 0.00228 0.00215 0.00779 D34 -3.06339 -0.00013 0.00000 -0.04902 -0.04898 -3.11237 D35 1.97579 -0.00248 0.00000 -0.00986 -0.00983 1.96597 D36 -1.09324 -0.00403 0.00000 -0.06117 -0.06095 -1.15419 D37 -2.66815 -0.00111 0.00000 0.00153 0.00133 -2.66681 D38 0.54600 -0.00265 0.00000 -0.04978 -0.04979 0.49622 D39 -1.14933 0.00101 0.00000 0.01192 0.01167 -1.13766 D40 0.94723 -0.00115 0.00000 0.00961 0.00940 0.95664 D41 3.08069 0.00027 0.00000 0.00507 0.00511 3.08580 D42 -3.07460 -0.00057 0.00000 0.00440 0.00428 -3.07032 D43 -0.97804 -0.00273 0.00000 0.00210 0.00201 -0.97602 D44 1.15542 -0.00131 0.00000 -0.00245 -0.00228 1.15314 D45 1.10865 0.00043 0.00000 -0.00444 -0.00452 1.10413 D46 -3.07798 -0.00173 0.00000 -0.00675 -0.00678 -3.08476 D47 -0.94452 -0.00031 0.00000 -0.01129 -0.01107 -0.95559 D48 -0.05921 -0.00099 0.00000 0.02296 0.02312 -0.03609 D49 3.02546 0.00007 0.00000 0.06277 0.06310 3.08856 D50 1.05772 0.00290 0.00000 0.01330 0.01331 1.07103 D51 -0.70235 0.00206 0.00000 0.00136 0.00135 -0.70100 D52 2.87509 0.00029 0.00000 -0.01182 -0.01176 2.86334 D53 -3.13196 0.00196 0.00000 0.01827 0.01827 -3.11369 D54 1.39117 0.00112 0.00000 0.00633 0.00630 1.39747 D55 -1.31458 -0.00064 0.00000 -0.00686 -0.00680 -1.32138 D56 -1.11019 0.00162 0.00000 0.01980 0.01978 -1.09041 D57 -2.87025 0.00078 0.00000 0.00787 0.00781 -2.86244 D58 0.70719 -0.00099 0.00000 -0.00532 -0.00529 0.70190 D59 0.21138 0.00038 0.00000 -0.02182 -0.02179 0.18959 D60 2.32794 -0.00049 0.00000 -0.02307 -0.02308 2.30485 D61 -1.90165 -0.00086 0.00000 -0.03942 -0.03961 -1.94126 D62 -1.85772 0.00063 0.00000 -0.03013 -0.03006 -1.88777 D63 0.25884 -0.00024 0.00000 -0.03138 -0.03135 0.22749 D64 2.31244 -0.00060 0.00000 -0.04772 -0.04788 2.26456 D65 2.38408 0.00070 0.00000 -0.02807 -0.02798 2.35610 D66 -1.78254 -0.00017 0.00000 -0.02932 -0.02927 -1.81182 D67 0.27105 -0.00054 0.00000 -0.04566 -0.04580 0.22525 D68 -1.15219 -0.00362 0.00000 -0.00790 -0.00808 -1.16027 D69 1.81788 -0.00236 0.00000 -0.00711 -0.00727 1.81061 D70 0.58420 -0.00150 0.00000 0.01958 0.01956 0.60376 D71 -2.72891 -0.00024 0.00000 0.02037 0.02038 -2.70853 D72 -3.01000 -0.00009 0.00000 0.03360 0.03360 -2.97640 D73 -0.03993 0.00117 0.00000 0.03439 0.03441 -0.00551 D74 -1.35387 -0.00196 0.00000 0.02982 0.02991 -1.32396 D75 2.79778 -0.00049 0.00000 0.03356 0.03377 2.83156 D76 0.77351 -0.00042 0.00000 0.03490 0.03493 0.80844 D77 0.39042 -0.00189 0.00000 0.02738 0.02732 0.41773 D78 -1.74112 -0.00042 0.00000 0.03112 0.03118 -1.70994 D79 2.51779 -0.00035 0.00000 0.03246 0.03233 2.55012 D80 3.14117 -0.00016 0.00000 0.04135 0.04124 -3.10077 D81 1.00964 0.00131 0.00000 0.04509 0.04510 1.05474 D82 -1.01464 0.00138 0.00000 0.04642 0.04626 -0.96838 D83 1.12244 0.00352 0.00000 0.01250 0.01251 1.13495 D84 -1.84812 0.00220 0.00000 0.01235 0.01235 -1.83577 D85 -0.55559 0.00188 0.00000 -0.00920 -0.00919 -0.56478 D86 2.75704 0.00056 0.00000 -0.00936 -0.00935 2.74769 D87 2.99325 0.00045 0.00000 -0.02446 -0.02455 2.96870 D88 0.02269 -0.00087 0.00000 -0.02461 -0.02471 -0.00202 D89 1.50116 0.00087 0.00000 0.00813 0.00805 1.50922 D90 1.73123 0.00118 0.00000 -0.00653 -0.00609 1.72514 D91 -0.66733 0.00021 0.00000 0.00183 0.00193 -0.66540 D92 -0.43727 0.00052 0.00000 -0.01283 -0.01221 -0.44948 D93 -2.70192 0.00004 0.00000 -0.00382 -0.00394 -2.70586 D94 -2.47186 0.00035 0.00000 -0.01848 -0.01808 -2.48994 D95 0.05449 -0.00026 0.00000 -0.01523 -0.01527 0.03923 D96 3.02683 0.00097 0.00000 -0.01600 -0.01604 3.01079 D97 -2.91741 -0.00146 0.00000 -0.01533 -0.01539 -2.93280 D98 0.05493 -0.00023 0.00000 -0.01610 -0.01616 0.03877 Item Value Threshold Converged? Maximum Force 0.022156 0.000450 NO RMS Force 0.004510 0.000300 NO Maximum Displacement 0.101805 0.001800 NO RMS Displacement 0.025570 0.001200 NO Predicted change in Energy=-3.764813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.891247 0.096961 -0.445845 2 6 0 0.701847 0.994059 -0.558148 3 6 0 0.148212 1.105386 0.734327 4 6 0 1.013513 0.302470 1.650083 5 8 0 2.069731 -0.265997 0.906614 6 8 0 0.988463 0.033434 2.841287 7 8 0 2.699606 -0.364012 -1.236895 8 6 0 -2.408740 0.614627 -0.148527 9 6 0 -1.602214 -0.145012 0.848134 10 6 0 -0.631756 -0.296908 -1.679623 11 6 0 -1.779931 0.642678 -1.531744 12 1 0 -3.414478 0.111030 -0.210847 13 1 0 -2.591571 1.660781 0.209999 14 1 0 -2.553980 0.379291 -2.303327 15 1 0 -1.435003 1.685258 -1.761943 16 6 0 -0.990894 -1.330181 0.449096 17 6 0 -0.514153 -1.413624 -0.860813 18 1 0 -0.121361 -0.278609 -2.656385 19 1 0 -1.850354 0.019666 1.909099 20 1 0 0.082324 -2.281951 -1.178201 21 1 0 -0.742855 -2.113093 1.181062 22 1 0 -0.427545 1.953329 1.115842 23 1 0 0.652282 1.737957 -1.357871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494010 0.000000 3 C 2.334073 1.410460 0.000000 4 C 2.281570 2.334890 1.493998 0.000000 5 O 1.411645 2.367356 2.366983 1.411204 0.000000 6 O 3.409441 3.544165 2.508861 1.221464 2.236461 7 O 1.221352 2.509202 3.543227 3.409069 2.236287 8 C 4.341229 3.160303 2.749233 3.878693 4.684605 9 C 3.733256 2.929813 2.154167 2.772253 3.674403 10 C 2.835998 2.168594 2.898608 3.762061 3.740001 11 C 3.867109 2.688974 3.011131 4.247716 4.646631 12 H 5.310946 4.224275 3.817704 4.806955 5.609583 13 H 4.792841 3.446908 2.844257 4.112844 5.091707 14 H 4.825971 3.744863 4.129939 5.325632 5.665582 15 H 3.913916 2.548138 3.012339 4.421454 4.817858 16 C 3.338321 3.046638 2.703868 2.850537 3.272497 17 C 2.870542 2.714258 3.054277 3.403431 3.334262 18 H 3.012994 2.588427 3.672198 4.491242 4.182823 19 H 4.421687 3.681098 2.559911 2.889430 4.056310 20 H 3.076974 3.391241 3.890521 3.942782 3.515724 21 H 3.803900 3.842708 3.369300 3.023202 3.376052 22 H 3.355855 2.235613 1.093644 2.255526 3.347472 23 H 2.249376 1.093343 2.243106 3.352447 3.339594 6 7 8 9 10 6 O 0.000000 7 O 4.440444 0.000000 8 C 4.562648 5.313896 0.000000 9 C 3.273546 4.785495 1.490258 0.000000 10 C 4.813819 3.361322 2.516511 2.711903 0.000000 11 C 5.211390 4.600719 1.519697 2.513137 1.490971 12 H 5.357932 6.217755 1.126500 2.114545 3.172895 13 H 4.731657 5.847209 1.120895 2.155674 3.353222 14 H 6.255843 5.412019 2.172474 3.333536 2.131009 15 H 5.458153 4.644371 2.167378 3.192233 2.140319 16 C 3.391146 4.170832 2.479863 1.391966 2.393340 17 C 4.249397 3.401671 2.865417 2.390346 1.389724 18 H 5.617248 3.159130 3.509890 3.806892 1.102226 19 H 2.987983 5.544964 2.213504 1.101971 3.803173 20 H 4.726349 3.245319 3.956741 3.392670 2.168347 21 H 3.218910 4.555912 3.461711 2.173174 3.390338 22 H 2.944187 4.548023 2.704790 2.419617 3.594425 23 H 4.544375 2.936741 3.477678 3.673524 2.427540 11 12 13 14 15 11 C 0.000000 12 H 2.167756 0.000000 13 H 2.174618 1.804443 0.000000 14 H 1.124218 2.278354 2.821425 0.000000 15 H 1.122025 2.966887 2.286221 1.802985 0.000000 16 C 2.904906 2.895924 3.400763 3.597411 3.765475 17 C 2.506136 3.340496 3.861900 3.075108 3.356050 18 H 2.205547 4.120327 4.251979 2.544625 2.526352 19 H 3.497500 2.636096 2.475803 4.285902 4.052563 20 H 3.485174 4.346235 4.962051 3.911294 4.287398 21 H 4.003639 3.744557 4.313101 4.651143 4.854670 22 H 3.249072 3.751792 2.364137 4.323198 3.060798 23 H 2.673111 4.527814 3.603715 3.608320 2.126690 16 17 18 19 20 16 C 0.000000 17 C 1.396463 0.000000 18 H 3.392035 2.160237 0.000000 19 H 2.166187 3.392959 4.891015 0.000000 20 H 2.169276 1.100232 2.497978 4.308609 0.000000 21 H 1.100113 2.170442 4.298557 2.511027 2.505106 22 H 3.397550 3.905258 4.393744 2.528378 4.843573 23 H 3.921559 3.397072 2.520158 4.459687 4.064085 21 22 23 21 H 0.000000 22 H 4.079150 0.000000 23 H 4.819043 2.707706 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 1.477958 -1.122011 -0.242627 2 6 0 0.288769 -0.720922 -1.053198 3 6 0 0.247670 0.688938 -1.051793 4 6 0 1.428694 1.158900 -0.266717 5 8 0 2.161633 0.038602 0.179636 6 8 0 1.859269 2.251735 0.068382 7 8 0 1.958049 -2.187390 0.112595 8 6 0 -2.427010 0.766324 -0.420619 9 6 0 -1.272721 1.336207 0.330194 10 6 0 -1.299784 -1.374899 0.270287 11 6 0 -2.356586 -0.744235 -0.571394 12 1 0 -3.358385 1.036646 0.152504 13 1 0 -2.515516 1.247826 -1.428948 14 1 0 -3.347151 -1.197566 -0.293662 15 1 0 -2.173015 -1.001967 -1.647877 16 6 0 -0.794813 0.649574 1.442717 17 6 0 -0.832875 -0.746157 1.418335 18 1 0 -1.188412 -2.465960 0.160364 19 1 0 -1.118639 2.423860 0.242962 20 1 0 -0.354131 -1.326758 2.220967 21 1 0 -0.255435 1.176298 2.243893 22 1 0 -0.187130 1.319839 -1.832159 23 1 0 -0.089609 -1.386109 -1.834066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2561245 0.8708135 0.6590970 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4759028815 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.001030 -0.001016 0.004917 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503976971655E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180626 0.001737457 0.001388723 2 6 0.002818772 -0.005174312 0.002667617 3 6 0.003903449 -0.001255632 0.001237725 4 6 -0.000063356 -0.000501979 -0.001801045 5 8 -0.004282398 0.001186299 -0.001892588 6 8 0.000693935 0.001788005 -0.001826682 7 8 -0.001197132 0.001587273 0.001546161 8 6 -0.001049758 0.000215050 0.000872299 9 6 -0.002002081 0.001590824 0.000857796 10 6 -0.000733607 0.002745509 -0.002987967 11 6 0.000730098 0.000442528 -0.000567445 12 1 -0.000433130 0.000570287 0.000135781 13 1 0.000241545 0.000447562 0.000330270 14 1 -0.000363365 -0.000508450 0.000162525 15 1 -0.001515935 0.001411053 -0.001943294 16 6 0.001457692 -0.002067296 0.000194214 17 6 0.000851666 -0.002528248 0.001112743 18 1 0.001056582 0.000548337 0.000143482 19 1 0.000639033 0.000413229 0.000348498 20 1 0.000449920 -0.000336177 -0.000237444 21 1 -0.000277757 -0.000437656 0.000320424 22 1 -0.000500541 -0.001089266 -0.000536069 23 1 -0.000604258 -0.000784397 0.000474276 ------------------------------------------------------------------- Cartesian Forces: Max 0.005174312 RMS 0.001534956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004028989 RMS 0.000802256 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 18 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06101 -0.00162 0.00640 0.00944 0.01050 Eigenvalues --- 0.01342 0.01782 0.01918 0.02105 0.02242 Eigenvalues --- 0.02971 0.03127 0.03246 0.03409 0.03593 Eigenvalues --- 0.04004 0.04074 0.04326 0.04755 0.05261 Eigenvalues --- 0.05345 0.05531 0.06357 0.06680 0.07130 Eigenvalues --- 0.07416 0.07447 0.08543 0.08737 0.09019 Eigenvalues --- 0.10083 0.10582 0.12111 0.13809 0.15646 Eigenvalues --- 0.15885 0.17679 0.21736 0.24980 0.25055 Eigenvalues --- 0.26144 0.28083 0.28813 0.29119 0.30402 Eigenvalues --- 0.31234 0.31303 0.31438 0.31456 0.32678 Eigenvalues --- 0.32710 0.32961 0.33227 0.34046 0.34077 Eigenvalues --- 0.34848 0.37716 0.39243 0.41886 0.43180 Eigenvalues --- 0.52192 0.96235 1.012701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D13 D77 D85 1 0.54711 0.51533 0.14243 -0.12982 0.12734 A46 D86 D70 D19 R20 1 0.12282 0.12143 -0.11918 -0.11728 -0.11472 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00588 0.03689 -0.00171 -0.06101 2 R2 -0.00326 0.02727 0.00279 -0.00162 3 R3 0.00059 0.00496 0.00228 0.00640 4 R4 0.05437 -0.10743 -0.00061 0.00944 5 R5 -0.31836 0.54711 -0.00090 0.01050 6 R6 0.19870 0.00725 0.00023 0.01342 7 R7 -0.00149 -0.00265 0.00042 0.01782 8 R8 0.00340 0.04583 -0.00031 0.01918 9 R9 -0.36292 0.51533 0.00034 0.02105 10 R10 0.00921 0.00071 -0.00009 0.02242 11 R11 -0.00492 0.02650 -0.00029 0.02971 12 R12 0.00058 0.00615 0.00006 0.03127 13 R13 0.01328 0.00239 -0.00039 0.03246 14 R14 0.00515 -0.00435 -0.00010 0.03409 15 R15 -0.00209 0.00273 0.00043 0.03593 16 R16 -0.00103 -0.00118 0.00012 0.04004 17 R17 0.04445 -0.11222 -0.00072 0.04074 18 R18 0.00536 -0.00066 -0.00045 0.04326 19 R19 0.01727 -0.00755 0.00039 0.04755 20 R20 0.04492 -0.11472 -0.00024 0.05261 21 R21 0.00534 -0.00221 -0.00012 0.05345 22 R22 -0.00133 0.00144 0.00011 0.05531 23 R23 0.00004 0.00274 -0.00019 0.06357 24 R24 0.18119 -0.04945 -0.00035 0.06680 25 R25 -0.02878 0.11267 -0.00049 0.07130 26 R26 -0.00189 -0.00064 0.00023 0.07416 27 R27 -0.00189 -0.00115 0.00013 0.07447 28 A1 0.00929 -0.01192 0.00021 0.08543 29 A2 -0.00557 0.00856 -0.00013 0.08737 30 A3 -0.00372 0.00337 0.00062 0.09019 31 A4 -0.01444 0.02259 -0.00020 0.10083 32 A5 0.09870 -0.02579 -0.00016 0.10582 33 A6 0.07524 -0.06721 -0.00039 0.12111 34 A7 -0.01324 -0.00094 0.00025 0.13809 35 A8 0.02006 -0.03095 0.00002 0.15646 36 A9 0.01947 0.00113 -0.00029 0.15885 37 A10 -0.04838 0.04336 0.00026 0.17679 38 A11 0.03998 -0.07178 -0.00086 0.21736 39 A12 -0.00596 0.01387 -0.00004 0.24980 40 A13 0.00308 -0.00243 -0.00046 0.25055 41 A14 -0.04627 0.03689 -0.00085 0.26144 42 A15 0.10108 -0.02099 -0.00039 0.28083 43 A16 -0.02297 0.01072 0.00022 0.28813 44 A17 0.04912 -0.09293 -0.00064 0.29119 45 A18 0.00560 -0.00964 -0.00080 0.30402 46 A19 -0.00364 0.00465 -0.00047 0.31234 47 A20 -0.00189 0.00374 -0.00011 0.31303 48 A21 0.00546 -0.01765 0.00013 0.31438 49 A22 -0.00816 0.01907 0.00019 0.31456 50 A23 0.00291 -0.01310 0.00002 0.32678 51 A24 -0.00156 0.00749 0.00017 0.32710 52 A25 0.00037 -0.02141 -0.00029 0.32961 53 A26 0.00387 0.00446 0.00018 0.33227 54 A27 0.00321 0.00149 -0.00004 0.34046 55 A28 0.06259 -0.08211 0.00028 0.34077 56 A29 0.05318 -0.01513 -0.00328 0.34848 57 A30 0.01338 -0.01868 -0.00013 0.37716 58 A31 -0.03818 0.02843 -0.00005 0.39243 59 A32 -0.00143 0.00403 0.00016 0.41886 60 A33 -0.01556 0.01651 0.00539 0.43180 61 A34 0.08156 -0.08715 -0.00579 0.52192 62 A35 0.03132 -0.01199 -0.00038 0.96235 63 A36 0.02558 -0.03076 -0.00416 1.01270 64 A37 -0.03721 0.03012 0.000001000.00000 65 A38 -0.00042 -0.00103 0.000001000.00000 66 A39 -0.01468 0.01950 0.000001000.00000 67 A40 -0.01666 0.01396 0.000001000.00000 68 A41 -0.00009 -0.01406 0.000001000.00000 69 A42 0.01107 0.00932 0.000001000.00000 70 A43 0.00503 -0.01746 0.000001000.00000 71 A44 0.00341 0.00240 0.000001000.00000 72 A45 -0.00204 0.00522 0.000001000.00000 73 A46 -0.12517 0.12282 0.000001000.00000 74 A47 -0.11746 0.10621 0.000001000.00000 75 A48 -0.01607 0.01763 0.000001000.00000 76 A49 -0.00544 0.01338 0.000001000.00000 77 A50 0.02277 -0.02972 0.000001000.00000 78 A51 -0.01577 0.01576 0.000001000.00000 79 A52 -0.00493 0.01501 0.000001000.00000 80 A53 0.02213 -0.02943 0.000001000.00000 81 D1 -0.00041 -0.04303 0.000001000.00000 82 D2 -0.05633 -0.00609 0.000001000.00000 83 D3 -0.17721 0.03460 0.000001000.00000 84 D4 -0.15925 0.09405 0.000001000.00000 85 D5 0.00606 -0.06153 0.000001000.00000 86 D6 -0.04986 -0.02459 0.000001000.00000 87 D7 -0.17074 0.01609 0.000001000.00000 88 D8 -0.15278 0.07554 0.000001000.00000 89 D9 0.00138 0.05145 0.000001000.00000 90 D10 -0.00373 0.06607 0.000001000.00000 91 D11 -0.00028 0.01625 0.000001000.00000 92 D12 -0.11311 0.03500 0.000001000.00000 93 D13 -0.15696 0.14243 0.000001000.00000 94 D14 0.11221 -0.01609 0.000001000.00000 95 D15 -0.00062 0.00266 0.000001000.00000 96 D16 -0.04447 0.11010 0.000001000.00000 97 D17 0.11562 -0.05771 0.000001000.00000 98 D18 -0.04106 0.06848 0.000001000.00000 99 D19 0.15968 -0.11728 0.000001000.00000 100 D20 0.04685 -0.09853 0.000001000.00000 101 D21 0.00300 0.00890 0.000001000.00000 102 D22 0.01605 0.01897 0.000001000.00000 103 D23 0.03567 0.00500 0.000001000.00000 104 D24 0.03617 -0.00450 0.000001000.00000 105 D25 -0.01162 0.01347 0.000001000.00000 106 D26 0.00800 -0.00050 0.000001000.00000 107 D27 0.00850 -0.01000 0.000001000.00000 108 D28 0.02052 0.00101 0.000001000.00000 109 D29 0.04014 -0.01296 0.000001000.00000 110 D30 0.04063 -0.02246 0.000001000.00000 111 D31 0.18520 -0.04376 0.000001000.00000 112 D32 0.02772 0.02147 0.000001000.00000 113 D33 0.00067 0.01553 0.000001000.00000 114 D34 -0.00395 0.09353 0.000001000.00000 115 D35 0.04101 0.00854 0.000001000.00000 116 D36 0.03638 0.08654 0.000001000.00000 117 D37 0.15544 -0.11130 0.000001000.00000 118 D38 0.15082 -0.03329 0.000001000.00000 119 D39 0.01333 -0.02381 0.000001000.00000 120 D40 -0.00254 -0.01445 0.000001000.00000 121 D41 -0.00209 -0.00557 0.000001000.00000 122 D42 -0.02257 -0.02963 0.000001000.00000 123 D43 -0.03843 -0.02027 0.000001000.00000 124 D44 -0.03799 -0.01139 0.000001000.00000 125 D45 -0.01487 -0.02479 0.000001000.00000 126 D46 -0.03073 -0.01544 0.000001000.00000 127 D47 -0.03029 -0.00655 0.000001000.00000 128 D48 -0.00110 -0.04206 0.000001000.00000 129 D49 0.00252 -0.10369 0.000001000.00000 130 D50 0.00367 0.04605 0.000001000.00000 131 D51 -0.08593 0.10496 0.000001000.00000 132 D52 0.05209 -0.01827 0.000001000.00000 133 D53 0.00117 0.02208 0.000001000.00000 134 D54 -0.08843 0.08099 0.000001000.00000 135 D55 0.04959 -0.04224 0.000001000.00000 136 D56 0.00581 0.02037 0.000001000.00000 137 D57 -0.08379 0.07928 0.000001000.00000 138 D58 0.05423 -0.04395 0.000001000.00000 139 D59 -0.06004 0.01783 0.000001000.00000 140 D60 -0.06496 -0.00526 0.000001000.00000 141 D61 -0.06110 -0.00165 0.000001000.00000 142 D62 -0.05878 0.03685 0.000001000.00000 143 D63 -0.06370 0.01376 0.000001000.00000 144 D64 -0.05984 0.01737 0.000001000.00000 145 D65 -0.06509 0.04497 0.000001000.00000 146 D66 -0.07000 0.02188 0.000001000.00000 147 D67 -0.06614 0.02549 0.000001000.00000 148 D68 0.03635 -0.02147 0.000001000.00000 149 D69 0.04687 -0.01588 0.000001000.00000 150 D70 0.13122 -0.11918 0.000001000.00000 151 D71 0.14175 -0.11360 0.000001000.00000 152 D72 -0.00878 0.00575 0.000001000.00000 153 D73 0.00175 0.01133 0.000001000.00000 154 D74 0.09384 -0.06670 0.000001000.00000 155 D75 0.10135 -0.04549 0.000001000.00000 156 D76 0.09918 -0.04342 0.000001000.00000 157 D77 0.17516 -0.12982 0.000001000.00000 158 D78 0.18267 -0.10861 0.000001000.00000 159 D79 0.18051 -0.10654 0.000001000.00000 160 D80 0.02430 0.01166 0.000001000.00000 161 D81 0.03181 0.03286 0.000001000.00000 162 D82 0.02965 0.03493 0.000001000.00000 163 D83 -0.03335 0.02294 0.000001000.00000 164 D84 -0.04495 0.01703 0.000001000.00000 165 D85 -0.14168 0.12734 0.000001000.00000 166 D86 -0.15328 0.12143 0.000001000.00000 167 D87 0.01244 -0.01554 0.000001000.00000 168 D88 0.00083 -0.02146 0.000001000.00000 169 D89 0.00184 -0.04020 0.000001000.00000 170 D90 -0.05872 -0.01562 0.000001000.00000 171 D91 0.01305 -0.06545 0.000001000.00000 172 D92 -0.04751 -0.04087 0.000001000.00000 173 D93 0.00648 -0.04898 0.000001000.00000 174 D94 -0.05407 -0.02439 0.000001000.00000 175 D95 -0.01928 0.00176 0.000001000.00000 176 D96 -0.01045 0.01211 0.000001000.00000 177 D97 -0.02690 -0.00814 0.000001000.00000 178 D98 -0.01807 0.00221 0.000001000.00000 RFO step: Lambda0=4.779372332D-05 Lambda=-4.04716328D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.667 Iteration 1 RMS(Cart)= 0.04717744 RMS(Int)= 0.00173540 Iteration 2 RMS(Cart)= 0.00162153 RMS(Int)= 0.00079953 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00079953 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82327 -0.00397 0.00000 -0.02435 -0.02441 2.79887 R2 2.66762 -0.00326 0.00000 -0.01199 -0.01200 2.65562 R3 2.30802 -0.00239 0.00000 -0.00588 -0.00588 2.30214 R4 2.66538 -0.00140 0.00000 -0.01997 -0.02049 2.64489 R5 4.09805 -0.00028 0.00000 0.04063 0.04120 4.13925 R6 4.81528 0.00124 0.00000 0.21647 0.21494 5.03022 R7 2.06612 -0.00061 0.00000 -0.00222 -0.00205 2.06407 R8 2.82325 -0.00403 0.00000 -0.02227 -0.02222 2.80103 R9 4.07079 0.00000 0.00000 0.04909 0.04842 4.11921 R10 2.06669 -0.00077 0.00000 -0.00338 -0.00338 2.06330 R11 2.66679 -0.00332 0.00000 -0.01487 -0.01484 2.65194 R12 2.30823 -0.00219 0.00000 -0.00538 -0.00538 2.30285 R13 2.81618 0.00109 0.00000 0.00566 0.00597 2.82215 R14 2.87181 0.00179 0.00000 0.01512 0.01567 2.88748 R15 2.12878 0.00012 0.00000 0.00075 0.00075 2.12953 R16 2.11818 0.00048 0.00000 0.00322 0.00322 2.12141 R17 2.63043 0.00303 0.00000 0.00474 0.00482 2.63526 R18 2.08242 0.00025 0.00000 0.00183 0.00183 2.08425 R19 2.81753 0.00111 0.00000 0.00369 0.00343 2.82096 R20 2.62620 0.00343 0.00000 0.00818 0.00809 2.63429 R21 2.08290 0.00037 0.00000 0.00222 0.00222 2.08513 R22 2.12446 0.00026 0.00000 0.00544 0.00544 2.12990 R23 2.12032 0.00017 0.00000 0.00548 0.00732 2.12764 R24 4.01886 0.00011 0.00000 0.05167 0.05253 4.07139 R25 2.63893 0.00109 0.00000 0.01783 0.01783 2.65676 R26 2.07891 0.00046 0.00000 0.00230 0.00230 2.08122 R27 2.07914 0.00058 0.00000 0.00346 0.00346 2.08260 A1 1.90399 -0.00014 0.00000 -0.00565 -0.00657 1.89742 A2 2.35302 -0.00010 0.00000 0.00156 0.00201 2.35503 A3 2.02617 0.00024 0.00000 0.00409 0.00454 2.03072 A4 1.86607 -0.00020 0.00000 0.00577 0.00521 1.87128 A5 1.74264 0.00054 0.00000 0.03737 0.03790 1.78054 A6 2.61795 0.00062 0.00000 -0.01452 -0.01680 2.60115 A7 2.09396 0.00027 0.00000 0.00716 0.00759 2.10155 A8 1.85406 0.00051 0.00000 0.02531 0.02585 1.87990 A9 1.65322 0.00009 0.00000 0.05041 0.05021 1.70342 A10 2.21275 -0.00025 0.00000 -0.01150 -0.01185 2.20090 A11 1.56969 -0.00057 0.00000 -0.05692 -0.05778 1.51191 A12 1.86703 -0.00002 0.00000 0.00247 0.00248 1.86951 A13 1.89816 0.00054 0.00000 -0.02059 -0.02136 1.87680 A14 2.19877 -0.00012 0.00000 0.00106 -0.00017 2.19861 A15 1.69743 0.00013 0.00000 0.05862 0.05965 1.75708 A16 2.10340 0.00009 0.00000 0.00835 0.00911 2.11251 A17 1.57463 -0.00051 0.00000 -0.05114 -0.05175 1.52288 A18 1.90398 -0.00022 0.00000 -0.00460 -0.00552 1.89846 A19 2.35218 -0.00012 0.00000 -0.00198 -0.00177 2.35041 A20 2.02685 0.00035 0.00000 0.00717 0.00736 2.03421 A21 1.88235 0.00063 0.00000 0.00627 0.00501 1.88736 A22 1.97599 -0.00021 0.00000 0.00567 0.00472 1.98071 A23 1.86743 0.00008 0.00000 0.00323 0.00381 1.87124 A24 1.92848 0.00004 0.00000 -0.00405 -0.00405 1.92443 A25 1.90426 0.00035 0.00000 -0.00150 -0.00165 1.90260 A26 1.91920 -0.00009 0.00000 0.00028 0.00098 1.92018 A27 1.86430 -0.00015 0.00000 -0.00413 -0.00427 1.86003 A28 1.67956 -0.00010 0.00000 -0.01044 -0.01156 1.66800 A29 1.69331 -0.00036 0.00000 -0.00150 -0.00055 1.69277 A30 1.71843 0.00006 0.00000 -0.03539 -0.03551 1.68292 A31 2.07141 0.00050 0.00000 0.01405 0.01376 2.08518 A32 2.03293 -0.00016 0.00000 0.00424 0.00398 2.03691 A33 2.09686 -0.00016 0.00000 0.00191 0.00128 2.09815 A34 1.61795 0.00001 0.00000 0.01245 0.01130 1.62925 A35 1.69272 -0.00043 0.00000 -0.01781 -0.01755 1.67517 A36 1.73517 0.00002 0.00000 -0.03413 -0.03342 1.70175 A37 2.10961 0.00015 0.00000 -0.00068 -0.00011 2.10949 A38 2.01975 0.00016 0.00000 0.01105 0.01036 2.03012 A39 2.09010 -0.00015 0.00000 0.00466 0.00396 2.09406 A40 1.97935 0.00022 0.00000 0.00421 0.00265 1.98201 A41 1.91291 0.00009 0.00000 -0.01068 -0.01116 1.90174 A42 1.90825 -0.00030 0.00000 0.01104 0.01353 1.92179 A43 1.89073 -0.00001 0.00000 -0.01029 -0.00906 1.88167 A44 1.90549 -0.00002 0.00000 0.01897 0.01723 1.92272 A45 1.86351 0.00002 0.00000 -0.01457 -0.01496 1.84855 A46 1.47949 -0.00036 0.00000 -0.06719 -0.06701 1.41249 A47 1.86060 -0.00066 0.00000 -0.07747 -0.07968 1.78092 A48 2.05976 -0.00032 0.00000 0.00090 0.00061 2.06037 A49 2.11089 0.00005 0.00000 -0.00019 -0.00010 2.11079 A50 2.09974 0.00025 0.00000 0.00008 0.00027 2.10000 A51 2.06663 -0.00034 0.00000 -0.00061 -0.00105 2.06558 A52 2.10609 0.00004 0.00000 0.00049 0.00074 2.10683 A53 2.09767 0.00027 0.00000 0.00057 0.00079 2.09846 D1 -0.04511 0.00065 0.00000 0.06051 0.06102 0.01591 D2 -1.97272 -0.00006 0.00000 0.01673 0.01549 -1.95723 D3 -2.38973 -0.00040 0.00000 -0.07125 -0.06864 -2.45837 D4 2.64071 0.00022 0.00000 0.05979 0.05925 2.69996 D5 3.09688 0.00070 0.00000 0.06782 0.06799 -3.11831 D6 1.16928 0.00000 0.00000 0.02404 0.02246 1.19174 D7 0.75226 -0.00035 0.00000 -0.06394 -0.06167 0.69060 D8 -0.50048 0.00028 0.00000 0.06710 0.06622 -0.43426 D9 0.04988 -0.00077 0.00000 -0.08249 -0.08280 -0.03292 D10 -3.09203 -0.00081 0.00000 -0.08827 -0.08831 3.10284 D11 0.02203 -0.00023 0.00000 -0.01468 -0.01544 0.00659 D12 -1.79433 -0.00059 0.00000 -0.07370 -0.07511 -1.86944 D13 2.66378 -0.00029 0.00000 0.01194 0.01115 2.67494 D14 1.87109 0.00049 0.00000 0.03937 0.04024 1.91133 D15 0.05474 0.00014 0.00000 -0.01966 -0.01943 0.03530 D16 -1.77034 0.00043 0.00000 0.06598 0.06683 -1.70351 D17 2.79657 0.00057 0.00000 0.02355 0.02457 2.82114 D18 -0.84486 0.00051 0.00000 0.05017 0.05116 -0.79370 D19 -2.62340 0.00005 0.00000 -0.02077 -0.02059 -2.64399 D20 1.84343 -0.00031 0.00000 -0.07979 -0.08027 1.76316 D21 0.01835 -0.00001 0.00000 0.00584 0.00600 0.02435 D22 3.01229 -0.00017 0.00000 0.03790 0.03989 3.05218 D23 0.89076 -0.00027 0.00000 0.03877 0.04045 0.93121 D24 -1.23527 0.00000 0.00000 0.04717 0.04815 -1.18711 D25 1.07523 -0.00030 0.00000 0.00999 0.01025 1.08548 D26 -1.04630 -0.00040 0.00000 0.01085 0.01080 -1.03549 D27 3.11085 -0.00014 0.00000 0.01925 0.01851 3.12937 D28 -1.16852 0.00005 0.00000 0.03755 0.03871 -1.12981 D29 2.99314 -0.00005 0.00000 0.03842 0.03926 3.03240 D30 0.86711 0.00022 0.00000 0.04682 0.04697 0.91408 D31 1.04559 0.00065 0.00000 0.16119 0.15994 1.20552 D32 -1.33918 -0.00025 0.00000 0.04187 0.04210 -1.29707 D33 0.00779 -0.00024 0.00000 -0.03538 -0.03483 -0.02704 D34 -3.11237 -0.00078 0.00000 -0.07242 -0.07253 3.09829 D35 1.96597 0.00039 0.00000 -0.03455 -0.03372 1.93225 D36 -1.15419 -0.00015 0.00000 -0.07159 -0.07141 -1.22560 D37 -2.66681 -0.00012 0.00000 -0.05786 -0.05677 -2.72358 D38 0.49622 -0.00065 0.00000 -0.09490 -0.09447 0.40175 D39 -1.13766 -0.00011 0.00000 0.00841 0.00828 -1.12938 D40 0.95664 0.00031 0.00000 0.02040 0.01995 0.97658 D41 3.08580 0.00007 0.00000 0.01358 0.01314 3.09894 D42 -3.07032 -0.00029 0.00000 -0.01294 -0.01276 -3.08308 D43 -0.97602 0.00013 0.00000 -0.00095 -0.00109 -0.97711 D44 1.15314 -0.00011 0.00000 -0.00777 -0.00790 1.14525 D45 1.10413 -0.00031 0.00000 -0.01840 -0.01728 1.08685 D46 -3.08476 0.00011 0.00000 -0.00642 -0.00561 -3.09037 D47 -0.95559 -0.00013 0.00000 -0.01323 -0.01242 -0.96801 D48 -0.03609 0.00063 0.00000 0.07315 0.07311 0.03703 D49 3.08856 0.00105 0.00000 0.10235 0.10299 -3.09164 D50 1.07103 -0.00040 0.00000 0.06223 0.06305 1.13408 D51 -0.70100 -0.00004 0.00000 0.06689 0.06749 -0.63351 D52 2.86334 -0.00042 0.00000 0.01727 0.01735 2.88069 D53 -3.11369 -0.00004 0.00000 0.06597 0.06645 -3.04724 D54 1.39747 0.00032 0.00000 0.07064 0.07089 1.46836 D55 -1.32138 -0.00006 0.00000 0.02101 0.02075 -1.30063 D56 -1.09041 -0.00015 0.00000 0.06078 0.06140 -1.02900 D57 -2.86244 0.00021 0.00000 0.06545 0.06584 -2.79659 D58 0.70190 -0.00017 0.00000 0.01582 0.01570 0.71760 D59 0.18959 -0.00024 0.00000 -0.08485 -0.08495 0.10464 D60 2.30485 -0.00005 0.00000 -0.10291 -0.10271 2.20214 D61 -1.94126 -0.00014 0.00000 -0.12023 -0.11944 -2.06070 D62 -1.88777 -0.00045 0.00000 -0.09150 -0.09162 -1.97939 D63 0.22749 -0.00025 0.00000 -0.10956 -0.10938 0.11811 D64 2.26456 -0.00035 0.00000 -0.12688 -0.12611 2.13845 D65 2.35610 -0.00042 0.00000 -0.08580 -0.08606 2.27004 D66 -1.81182 -0.00022 0.00000 -0.10386 -0.10383 -1.91564 D67 0.22525 -0.00032 0.00000 -0.12119 -0.12055 0.10470 D68 -1.16027 0.00034 0.00000 0.00485 0.00508 -1.15519 D69 1.81061 0.00021 0.00000 0.01007 0.01033 1.82094 D70 0.60376 0.00013 0.00000 -0.00490 -0.00556 0.59821 D71 -2.70853 0.00000 0.00000 0.00033 -0.00031 -2.70885 D72 -2.97640 0.00053 0.00000 0.04732 0.04718 -2.92922 D73 -0.00551 0.00040 0.00000 0.05254 0.05243 0.04692 D74 -1.32396 0.00069 0.00000 0.06605 0.06594 -1.25801 D75 2.83156 0.00044 0.00000 0.08425 0.08479 2.91635 D76 0.80844 0.00044 0.00000 0.09699 0.09839 0.90683 D77 0.41773 0.00022 0.00000 0.05268 0.05225 0.46998 D78 -1.70994 -0.00003 0.00000 0.07088 0.07110 -1.63884 D79 2.55012 -0.00004 0.00000 0.08362 0.08470 2.63482 D80 -3.10077 0.00064 0.00000 0.09639 0.09619 -3.00458 D81 1.05474 0.00039 0.00000 0.11459 0.11504 1.16978 D82 -0.96838 0.00038 0.00000 0.12732 0.12864 -0.83974 D83 1.13495 -0.00017 0.00000 0.01347 0.01300 1.14795 D84 -1.83577 -0.00001 0.00000 0.01048 0.00975 -1.82602 D85 -0.56478 0.00005 0.00000 0.00991 0.01052 -0.55426 D86 2.74769 0.00021 0.00000 0.00692 0.00726 2.75496 D87 2.96870 -0.00045 0.00000 -0.03681 -0.03633 2.93237 D88 -0.00202 -0.00029 0.00000 -0.03981 -0.03958 -0.04160 D89 1.50922 -0.00004 0.00000 -0.02431 -0.02431 1.48490 D90 1.72514 -0.00019 0.00000 -0.06833 -0.06697 1.65818 D91 -0.66540 -0.00010 0.00000 -0.04955 -0.04897 -0.71437 D92 -0.44948 -0.00024 0.00000 -0.09357 -0.09162 -0.54110 D93 -2.70586 -0.00008 0.00000 -0.03930 -0.03887 -2.74473 D94 -2.48994 -0.00023 0.00000 -0.08331 -0.08152 -2.57146 D95 0.03923 -0.00008 0.00000 -0.03216 -0.03252 0.00671 D96 3.01079 -0.00026 0.00000 -0.02919 -0.02928 2.98150 D97 -2.93280 0.00007 0.00000 -0.03732 -0.03769 -2.97049 D98 0.03877 -0.00011 0.00000 -0.03435 -0.03446 0.00431 Item Value Threshold Converged? Maximum Force 0.004029 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.209099 0.001800 NO RMS Displacement 0.047710 0.001200 NO Predicted change in Energy=-2.616313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.916863 0.129439 -0.429827 2 6 0 0.698428 0.966273 -0.523473 3 6 0 0.166552 1.069458 0.767023 4 6 0 1.059128 0.303708 1.669227 5 8 0 2.085922 -0.272942 0.905973 6 8 0 1.090634 0.096535 2.869689 7 8 0 2.758976 -0.255855 -1.221347 8 6 0 -2.400049 0.648224 -0.154274 9 6 0 -1.630816 -0.161831 0.836883 10 6 0 -0.641618 -0.308940 -1.696481 11 6 0 -1.796259 0.626993 -1.557746 12 1 0 -3.442248 0.221680 -0.196532 13 1 0 -2.501767 1.707134 0.204326 14 1 0 -2.588969 0.307885 -2.292680 15 1 0 -1.491953 1.666821 -1.864019 16 6 0 -1.034476 -1.355668 0.432141 17 6 0 -0.528216 -1.431117 -0.877267 18 1 0 -0.086668 -0.263332 -2.649082 19 1 0 -1.858075 0.011870 1.902083 20 1 0 0.081165 -2.295325 -1.187655 21 1 0 -0.822385 -2.156984 1.157292 22 1 0 -0.445140 1.891219 1.144761 23 1 0 0.593362 1.702294 -1.323638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481096 0.000000 3 C 2.319413 1.399614 0.000000 4 C 2.274227 2.318842 1.482241 0.000000 5 O 1.405295 2.346084 2.346344 1.403348 0.000000 6 O 3.401551 3.524744 2.494337 1.218616 2.232329 7 O 1.218240 2.495292 3.525724 3.399707 2.231319 8 C 4.356696 3.136563 2.759287 3.925526 4.700703 9 C 3.778283 2.923793 2.179790 2.854001 3.719040 10 C 2.888324 2.190397 2.936319 3.820454 3.770085 11 C 3.912421 2.721819 3.074565 4.321008 4.685203 12 H 5.364980 4.219776 3.830222 4.873415 5.658695 13 H 4.734508 3.364494 2.800568 4.098233 5.045781 14 H 4.878995 3.790851 4.187442 5.385661 5.694151 15 H 4.005057 2.661879 3.166996 4.566171 4.923081 16 C 3.414518 3.050830 2.726875 2.943992 3.336719 17 C 2.934953 2.716119 3.072339 3.466109 3.369723 18 H 3.015542 2.578084 3.675625 4.503573 4.166372 19 H 4.438669 3.651015 2.550679 2.940997 4.077801 20 H 3.134258 3.385288 3.892278 3.984114 3.534454 21 H 3.905145 3.859090 3.397092 3.139614 3.474338 22 H 3.340996 2.224023 1.091853 2.249017 3.338695 23 H 2.241523 1.092259 2.225648 3.336199 3.331735 6 7 8 9 10 6 O 0.000000 7 O 4.432168 0.000000 8 C 4.651192 5.345235 0.000000 9 C 3.406662 4.849270 1.493419 0.000000 10 C 4.900512 3.434037 2.527181 2.723616 0.000000 11 C 5.312036 4.652177 1.527988 2.526631 1.492787 12 H 5.473974 6.303448 1.126900 2.120451 3.221014 13 H 4.754318 5.793210 1.122601 2.156784 3.337330 14 H 6.343045 5.483254 2.173546 3.306487 2.127934 15 H 5.616365 4.709576 2.187557 3.264678 2.157491 16 C 3.544944 4.281809 2.494845 1.394519 2.404373 17 C 4.358220 3.507885 2.889660 2.401068 1.394007 18 H 5.654412 3.183735 3.522319 3.814007 1.103403 19 H 3.104564 5.580738 2.219749 1.102937 3.812131 20 H 4.816853 3.366191 3.986073 3.403150 2.174177 21 H 3.416181 4.700889 3.475402 2.176432 3.404698 22 H 2.924872 4.524903 2.655975 2.390739 3.598883 23 H 4.517714 2.921420 3.382157 3.617980 2.389403 11 12 13 14 15 11 C 0.000000 12 H 2.174042 0.000000 13 H 2.183883 1.803265 0.000000 14 H 1.127097 2.264808 2.863659 0.000000 15 H 1.125899 2.944927 2.302043 1.798306 0.000000 16 C 2.910483 2.946289 3.403763 3.550846 3.823229 17 C 2.511335 3.418585 3.861784 3.045362 3.391120 18 H 2.215039 4.184514 4.225799 2.591298 2.513293 19 H 3.514628 2.637766 2.484077 4.268240 4.129943 20 H 3.493084 4.442080 4.962744 3.889396 4.316338 21 H 4.008789 3.788741 4.319708 4.593333 4.919159 22 H 3.275261 3.683624 2.268925 4.349592 3.193576 23 H 2.630849 4.443954 3.451742 3.607028 2.154486 16 17 18 19 20 16 C 0.000000 17 C 1.405895 0.000000 18 H 3.403744 2.167491 0.000000 19 H 2.170070 3.402282 4.891494 0.000000 20 H 2.179760 1.102062 2.508572 4.316281 0.000000 21 H 1.101333 2.180103 4.314589 2.516206 2.516808 22 H 3.376006 3.890169 4.377652 2.470197 4.821236 23 H 3.883780 3.357893 2.466359 4.390028 4.032591 21 22 23 21 H 0.000000 22 H 4.065762 0.000000 23 H 4.801393 2.684617 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 1.480649 -1.137931 -0.235172 2 6 0 0.296059 -0.696957 -1.007139 3 6 0 0.296952 0.702653 -1.003800 4 6 0 1.488738 1.136281 -0.236563 5 8 0 2.160412 -0.001738 0.235828 6 8 0 1.984050 2.214934 0.039475 7 8 0 1.965533 -2.217169 0.055074 8 6 0 -2.413560 0.797997 -0.496159 9 6 0 -1.300261 1.357166 0.327368 10 6 0 -1.354302 -1.365280 0.268593 11 6 0 -2.393730 -0.726860 -0.591885 12 1 0 -3.379650 1.123111 -0.015666 13 1 0 -2.400220 1.247808 -1.524617 14 1 0 -3.398183 -1.126900 -0.273466 15 1 0 -2.259975 -1.045766 -1.663359 16 6 0 -0.870841 0.666367 1.460098 17 6 0 -0.903425 -0.738816 1.429415 18 1 0 -1.208584 -2.450921 0.135741 19 1 0 -1.106572 2.438599 0.230128 20 1 0 -0.435208 -1.322524 2.238487 21 1 0 -0.374100 1.193014 2.290053 22 1 0 -0.146360 1.346081 -1.766438 23 1 0 -0.128782 -1.338431 -1.782413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568432 0.8448954 0.6440568 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 467.6965660842 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.000814 0.006687 0.008502 Ang= -1.24 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) = -0.509696531287E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155378 -0.002868299 -0.001518039 2 6 -0.000651412 0.008664435 -0.002794139 3 6 -0.002804761 0.006882819 -0.001378077 4 6 -0.002262525 -0.001170821 0.002235558 5 8 0.007729642 -0.004390582 0.003091352 6 8 0.000326170 -0.001361278 0.004913155 7 8 0.004018563 -0.001743687 -0.003451199 8 6 0.003982763 -0.000684148 -0.000908313 9 6 -0.001718199 -0.007946057 -0.003255856 10 6 -0.002365514 -0.006387725 0.003506586 11 6 -0.000082496 -0.001125642 0.001869154 12 1 0.000664769 0.000281158 0.000064165 13 1 0.000463148 -0.000555326 -0.000422654 14 1 0.000738255 -0.000473999 0.000841262 15 1 -0.000494369 -0.002005664 0.001013089 16 6 -0.001301676 0.006475675 -0.001961497 17 6 -0.002779701 0.006683738 -0.001025291 18 1 -0.001102277 -0.000287087 0.000666892 19 1 -0.000766815 -0.000571261 -0.001042663 20 1 -0.000609983 0.001173255 0.000648392 21 1 0.000470338 0.000992267 -0.000694769 22 1 -0.001024542 0.000297739 0.000809812 23 1 -0.000274002 0.000120489 -0.001206921 ------------------------------------------------------------------- Cartesian Forces: Max 0.008664435 RMS 0.002912845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008393227 RMS 0.001739725 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 18 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05854 0.00118 0.00677 0.00958 0.01211 Eigenvalues --- 0.01393 0.01710 0.01907 0.02077 0.02231 Eigenvalues --- 0.02947 0.03101 0.03268 0.03462 0.03601 Eigenvalues --- 0.03950 0.04057 0.04293 0.04739 0.05233 Eigenvalues --- 0.05334 0.05492 0.06316 0.06665 0.07127 Eigenvalues --- 0.07441 0.07495 0.08586 0.08771 0.09057 Eigenvalues --- 0.10184 0.10681 0.12483 0.13893 0.15664 Eigenvalues --- 0.15893 0.17809 0.21743 0.24972 0.25004 Eigenvalues --- 0.26089 0.28183 0.28718 0.29062 0.30449 Eigenvalues --- 0.31234 0.31304 0.31437 0.31457 0.32678 Eigenvalues --- 0.32712 0.32948 0.33219 0.34046 0.34081 Eigenvalues --- 0.34880 0.37775 0.39257 0.41919 0.44010 Eigenvalues --- 0.52430 0.96237 1.014081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D13 D16 D85 1 0.54022 0.52160 0.14445 0.13361 0.12993 D86 D37 D77 D19 D70 1 0.12568 -0.12447 -0.12202 -0.12194 -0.11688 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00855 0.02520 0.00565 -0.05854 2 R2 -0.00300 0.02016 0.00059 0.00118 3 R3 0.00087 0.00275 -0.00013 0.00677 4 R4 0.05782 -0.11251 0.00004 0.00958 5 R5 -0.32542 0.54022 0.00136 0.01211 6 R6 0.17248 0.05640 -0.00119 0.01393 7 R7 -0.00039 -0.00430 0.00049 0.01710 8 R8 0.00514 0.03262 0.00012 0.01907 9 R9 -0.37054 0.52160 -0.00006 0.02077 10 R10 0.01011 -0.00186 0.00017 0.02231 11 R11 -0.00467 0.01905 -0.00014 0.02947 12 R12 0.00082 0.00433 0.00012 0.03101 13 R13 0.01488 0.00167 0.00073 0.03268 14 R14 0.00466 0.00146 -0.00010 0.03462 15 R15 -0.00233 0.00294 0.00108 0.03601 16 R16 -0.00125 0.00025 0.00045 0.03950 17 R17 0.04641 -0.10887 0.00027 0.04057 18 R18 0.00564 -0.00057 -0.00008 0.04293 19 R19 0.01703 -0.00681 0.00079 0.04739 20 R20 0.04675 -0.10971 0.00001 0.05233 21 R21 0.00557 -0.00131 0.00049 0.05334 22 R22 -0.00184 0.00313 -0.00042 0.05492 23 R23 0.00205 0.00467 0.00035 0.06316 24 R24 0.18123 -0.04319 -0.00037 0.06665 25 R25 -0.03003 0.11645 -0.00021 0.07127 26 R26 -0.00222 0.00052 0.00023 0.07441 27 R27 -0.00230 0.00037 0.00009 0.07495 28 A1 0.01126 -0.01343 -0.00025 0.08586 29 A2 -0.00672 0.00845 -0.00032 0.08771 30 A3 -0.00457 0.00503 -0.00014 0.09057 31 A4 -0.01698 0.02423 0.00026 0.10184 32 A5 0.09350 -0.01032 0.00001 0.10681 33 A6 0.06529 -0.05394 0.00023 0.12483 34 A7 -0.01114 0.00051 0.00042 0.13893 35 A8 0.01922 -0.02256 -0.00013 0.15664 36 A9 0.01604 0.00587 0.00025 0.15893 37 A10 -0.05026 0.03796 -0.00035 0.17809 38 A11 0.04852 -0.08945 -0.00285 0.21743 39 A12 -0.00544 0.01515 0.00033 0.24972 40 A13 0.00388 -0.00833 0.00092 0.25004 41 A14 -0.04533 0.03314 0.00197 0.26089 42 A15 0.09654 -0.01039 0.00129 0.28183 43 A16 -0.02305 0.01414 -0.00064 0.28718 44 A17 0.05439 -0.10381 0.00094 0.29062 45 A18 0.00615 -0.01089 0.00151 0.30449 46 A19 -0.00385 0.00450 0.00037 0.31234 47 A20 -0.00234 0.00707 -0.00005 0.31304 48 A21 0.00522 -0.01398 0.00027 0.31437 49 A22 -0.00741 0.01742 -0.00045 0.31457 50 A23 0.00316 -0.01007 -0.00003 0.32678 51 A24 -0.00260 0.00643 -0.00049 0.32712 52 A25 -0.00047 -0.01902 -0.00009 0.32948 53 A26 0.00408 0.00326 -0.00004 0.33219 54 A27 0.00394 0.00014 0.00013 0.34046 55 A28 0.06177 -0.08241 -0.00050 0.34081 56 A29 0.05419 -0.01523 0.00532 0.34880 57 A30 0.01884 -0.03000 0.00059 0.37775 58 A31 -0.03799 0.02883 -0.00026 0.39257 59 A32 0.00077 0.00432 -0.00020 0.41919 60 A33 -0.01342 0.01434 -0.01382 0.44010 61 A34 0.07899 -0.08094 0.01281 0.52430 62 A35 0.03368 -0.01860 0.00090 0.96237 63 A36 0.03181 -0.03989 0.00974 1.01408 64 A37 -0.03661 0.02922 0.000001000.00000 65 A38 0.00094 -0.00042 0.000001000.00000 66 A39 -0.01257 0.01747 0.000001000.00000 67 A40 -0.02054 0.01688 0.000001000.00000 68 A41 -0.00010 -0.01484 0.000001000.00000 69 A42 0.01359 0.00737 0.000001000.00000 70 A43 0.00814 -0.01854 0.000001000.00000 71 A44 0.00216 0.00364 0.000001000.00000 72 A45 -0.00222 0.00370 0.000001000.00000 73 A46 -0.11735 0.10310 0.000001000.00000 74 A47 -0.10962 0.08072 0.000001000.00000 75 A48 -0.01642 0.01691 0.000001000.00000 76 A49 -0.00560 0.01176 0.000001000.00000 77 A50 0.02380 -0.02792 0.000001000.00000 78 A51 -0.01630 0.01554 0.000001000.00000 79 A52 -0.00490 0.01310 0.000001000.00000 80 A53 0.02322 -0.02761 0.000001000.00000 81 D1 -0.00350 -0.02311 0.000001000.00000 82 D2 -0.05859 -0.00251 0.000001000.00000 83 D3 -0.17418 0.02410 0.000001000.00000 84 D4 -0.16943 0.10958 0.000001000.00000 85 D5 0.00334 -0.03268 0.000001000.00000 86 D6 -0.05175 -0.01207 0.000001000.00000 87 D7 -0.16734 0.01453 0.000001000.00000 88 D8 -0.16259 0.10001 0.000001000.00000 89 D9 0.00521 0.03014 0.000001000.00000 90 D10 -0.00022 0.03773 0.000001000.00000 91 D11 0.00022 0.00750 0.000001000.00000 92 D12 -0.10824 0.01628 0.000001000.00000 93 D13 -0.16260 0.14445 0.000001000.00000 94 D14 0.10747 -0.00334 0.000001000.00000 95 D15 -0.00099 0.00544 0.000001000.00000 96 D16 -0.05535 0.13361 0.000001000.00000 97 D17 0.10989 -0.04359 0.000001000.00000 98 D18 -0.05293 0.09336 0.000001000.00000 99 D19 0.16430 -0.12194 0.000001000.00000 100 D20 0.05584 -0.11317 0.000001000.00000 101 D21 0.00148 0.01500 0.000001000.00000 102 D22 0.01650 0.02503 0.000001000.00000 103 D23 0.03661 0.01072 0.000001000.00000 104 D24 0.03574 0.00489 0.000001000.00000 105 D25 -0.01232 0.01081 0.000001000.00000 106 D26 0.00779 -0.00350 0.000001000.00000 107 D27 0.00692 -0.00933 0.000001000.00000 108 D28 0.02067 0.00599 0.000001000.00000 109 D29 0.04078 -0.00833 0.000001000.00000 110 D30 0.03991 -0.01415 0.000001000.00000 111 D31 0.18116 -0.02101 0.000001000.00000 112 D32 0.02571 0.01852 0.000001000.00000 113 D33 0.00309 0.01050 0.000001000.00000 114 D34 -0.00013 0.06580 0.000001000.00000 115 D35 0.04513 0.00210 0.000001000.00000 116 D36 0.04191 0.05740 0.000001000.00000 117 D37 0.16383 -0.12447 0.000001000.00000 118 D38 0.16061 -0.06917 0.000001000.00000 119 D39 0.01348 -0.02423 0.000001000.00000 120 D40 -0.00299 -0.01404 0.000001000.00000 121 D41 -0.00153 -0.00885 0.000001000.00000 122 D42 -0.02204 -0.03380 0.000001000.00000 123 D43 -0.03850 -0.02361 0.000001000.00000 124 D44 -0.03704 -0.01842 0.000001000.00000 125 D45 -0.01451 -0.02777 0.000001000.00000 126 D46 -0.03097 -0.01758 0.000001000.00000 127 D47 -0.02951 -0.01239 0.000001000.00000 128 D48 -0.00509 -0.02566 0.000001000.00000 129 D49 -0.00249 -0.06964 0.000001000.00000 130 D50 0.00168 0.05244 0.000001000.00000 131 D51 -0.09035 0.11321 0.000001000.00000 132 D52 0.05584 -0.02434 0.000001000.00000 133 D53 -0.00129 0.03244 0.000001000.00000 134 D54 -0.09333 0.09321 0.000001000.00000 135 D55 0.05287 -0.04434 0.000001000.00000 136 D56 0.00378 0.03034 0.000001000.00000 137 D57 -0.08825 0.09111 0.000001000.00000 138 D58 0.05794 -0.04644 0.000001000.00000 139 D59 -0.05468 0.00417 0.000001000.00000 140 D60 -0.05778 -0.01883 0.000001000.00000 141 D61 -0.05291 -0.01877 0.000001000.00000 142 D62 -0.05360 0.01892 0.000001000.00000 143 D63 -0.05670 -0.00408 0.000001000.00000 144 D64 -0.05183 -0.00401 0.000001000.00000 145 D65 -0.06039 0.02792 0.000001000.00000 146 D66 -0.06349 0.00491 0.000001000.00000 147 D67 -0.05862 0.00498 0.000001000.00000 148 D68 0.03615 -0.01786 0.000001000.00000 149 D69 0.05062 -0.01537 0.000001000.00000 150 D70 0.13216 -0.11688 0.000001000.00000 151 D71 0.14664 -0.11440 0.000001000.00000 152 D72 -0.01643 0.02355 0.000001000.00000 153 D73 -0.00196 0.02604 0.000001000.00000 154 D74 0.09023 -0.05494 0.000001000.00000 155 D75 0.09769 -0.03396 0.000001000.00000 156 D76 0.09465 -0.02996 0.000001000.00000 157 D77 0.17270 -0.12202 0.000001000.00000 158 D78 0.18016 -0.10104 0.000001000.00000 159 D79 0.17712 -0.09705 0.000001000.00000 160 D80 0.01379 0.03151 0.000001000.00000 161 D81 0.02125 0.05249 0.000001000.00000 162 D82 0.01821 0.05649 0.000001000.00000 163 D83 -0.03535 0.02838 0.000001000.00000 164 D84 -0.05121 0.02413 0.000001000.00000 165 D85 -0.14253 0.12993 0.000001000.00000 166 D86 -0.15838 0.12568 0.000001000.00000 167 D87 0.01984 -0.02593 0.000001000.00000 168 D88 0.00399 -0.03018 0.000001000.00000 169 D89 0.00639 -0.04333 0.000001000.00000 170 D90 -0.04711 -0.02575 0.000001000.00000 171 D91 0.02145 -0.07295 0.000001000.00000 172 D92 -0.03205 -0.05538 0.000001000.00000 173 D93 0.01201 -0.05500 0.000001000.00000 174 D94 -0.04149 -0.03742 0.000001000.00000 175 D95 -0.01707 -0.00661 0.000001000.00000 176 D96 -0.00407 0.00164 0.000001000.00000 177 D97 -0.02858 -0.01296 0.000001000.00000 178 D98 -0.01557 -0.00471 0.000001000.00000 RFO step: Lambda0=5.403534271D-04 Lambda=-1.46121065D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02122650 RMS(Int)= 0.00034915 Iteration 2 RMS(Cart)= 0.00033604 RMS(Int)= 0.00013590 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00013590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79887 0.00833 0.00000 0.01675 0.01683 2.81570 R2 2.65562 0.00618 0.00000 0.00800 0.00795 2.66358 R3 2.30214 0.00557 0.00000 0.00420 0.00420 2.30634 R4 2.64489 0.00281 0.00000 0.01588 0.01595 2.66084 R5 4.13925 0.00192 0.00000 -0.05207 -0.05196 4.08729 R6 5.03022 -0.00035 0.00000 0.03309 0.03255 5.06277 R7 2.06407 0.00090 0.00000 0.00217 0.00232 2.06639 R8 2.80103 0.00780 0.00000 0.01506 0.01504 2.81607 R9 4.11921 0.00242 0.00000 -0.03850 -0.03850 4.08071 R10 2.06330 0.00108 0.00000 0.00274 0.00274 2.06604 R11 2.65194 0.00684 0.00000 0.01129 0.01119 2.66313 R12 2.30285 0.00508 0.00000 0.00350 0.00350 2.30635 R13 2.82215 -0.00364 0.00000 -0.00682 -0.00682 2.81533 R14 2.88748 -0.00379 0.00000 -0.01179 -0.01181 2.87567 R15 2.12953 -0.00072 0.00000 -0.00155 -0.00155 2.12798 R16 2.12141 -0.00070 0.00000 -0.00149 -0.00149 2.11992 R17 2.63526 -0.00794 0.00000 -0.00540 -0.00541 2.62985 R18 2.08425 -0.00094 0.00000 -0.00165 -0.00165 2.08260 R19 2.82096 -0.00361 0.00000 -0.00553 -0.00557 2.81538 R20 2.63429 -0.00839 0.00000 -0.00591 -0.00587 2.62842 R21 2.08513 -0.00114 0.00000 -0.00219 -0.00219 2.08294 R22 2.12990 -0.00093 0.00000 -0.00272 -0.00272 2.12718 R23 2.12764 -0.00049 0.00000 -0.00575 -0.00582 2.12182 R24 4.07139 0.00057 0.00000 0.06774 0.06826 4.13965 R25 2.65676 -0.00373 0.00000 -0.01822 -0.01818 2.63858 R26 2.08122 -0.00109 0.00000 -0.00210 -0.00210 2.07912 R27 2.08260 -0.00144 0.00000 -0.00339 -0.00339 2.07920 A1 1.89742 0.00047 0.00000 0.00488 0.00499 1.90242 A2 2.35503 -0.00002 0.00000 -0.00201 -0.00207 2.35296 A3 2.03072 -0.00046 0.00000 -0.00288 -0.00293 2.02778 A4 1.87128 0.00028 0.00000 -0.00270 -0.00292 1.86836 A5 1.78054 0.00045 0.00000 -0.02194 -0.02203 1.75851 A6 2.60115 -0.00049 0.00000 -0.02487 -0.02504 2.57611 A7 2.10155 -0.00030 0.00000 -0.00127 -0.00078 2.10077 A8 1.87990 -0.00130 0.00000 -0.00446 -0.00459 1.87531 A9 1.70342 -0.00036 0.00000 0.01189 0.01163 1.71506 A10 2.20090 0.00039 0.00000 0.00160 0.00136 2.20226 A11 1.51191 0.00009 0.00000 0.02776 0.02775 1.53965 A12 1.86951 0.00000 0.00000 -0.00297 -0.00286 1.86666 A13 1.87680 -0.00140 0.00000 0.00228 0.00219 1.87899 A14 2.19861 0.00064 0.00000 0.00239 0.00217 2.20077 A15 1.75708 0.00043 0.00000 -0.01135 -0.01139 1.74569 A16 2.11251 -0.00029 0.00000 -0.00615 -0.00611 2.10640 A17 1.52288 0.00021 0.00000 0.02037 0.02033 1.54321 A18 1.89846 0.00070 0.00000 0.00497 0.00493 1.90339 A19 2.35041 0.00016 0.00000 0.00114 0.00116 2.35157 A20 2.03421 -0.00086 0.00000 -0.00612 -0.00610 2.02811 A21 1.88736 -0.00142 0.00000 -0.00357 -0.00366 1.88370 A22 1.98071 0.00039 0.00000 0.00078 0.00047 1.98118 A23 1.87124 -0.00026 0.00000 0.00133 0.00142 1.87266 A24 1.92443 0.00006 0.00000 -0.00023 -0.00013 1.92430 A25 1.90260 -0.00077 0.00000 -0.00130 -0.00123 1.90137 A26 1.92018 0.00036 0.00000 -0.00041 -0.00030 1.91988 A27 1.86003 0.00017 0.00000 -0.00020 -0.00025 1.85978 A28 1.66800 0.00025 0.00000 -0.00476 -0.00475 1.66325 A29 1.69277 0.00019 0.00000 -0.00067 -0.00063 1.69213 A30 1.68292 -0.00048 0.00000 0.02145 0.02144 1.70437 A31 2.08518 -0.00084 0.00000 0.00218 0.00203 2.08721 A32 2.03691 0.00019 0.00000 -0.00501 -0.00496 2.03195 A33 2.09815 0.00067 0.00000 -0.00317 -0.00322 2.09493 A34 1.62925 0.00062 0.00000 0.01546 0.01542 1.64467 A35 1.67517 0.00022 0.00000 0.01187 0.01202 1.68719 A36 1.70175 -0.00059 0.00000 0.01044 0.01048 1.71223 A37 2.10949 -0.00071 0.00000 -0.00959 -0.00999 2.09950 A38 2.03012 0.00001 0.00000 -0.00211 -0.00226 2.02785 A39 2.09406 0.00061 0.00000 -0.00098 -0.00127 2.09279 A40 1.98201 -0.00030 0.00000 -0.00023 -0.00059 1.98142 A41 1.90174 -0.00047 0.00000 0.00139 0.00144 1.90318 A42 1.92179 0.00070 0.00000 -0.00248 -0.00237 1.91941 A43 1.88167 -0.00007 0.00000 -0.00304 -0.00287 1.87880 A44 1.92272 0.00001 0.00000 -0.00297 -0.00286 1.91986 A45 1.84855 0.00015 0.00000 0.00799 0.00793 1.85648 A46 1.41249 0.00063 0.00000 -0.01973 -0.01963 1.39286 A47 1.78092 0.00093 0.00000 -0.01210 -0.01243 1.76849 A48 2.06037 0.00086 0.00000 0.00168 0.00161 2.06198 A49 2.11079 -0.00028 0.00000 -0.00173 -0.00170 2.10910 A50 2.10000 -0.00051 0.00000 -0.00009 -0.00006 2.09994 A51 2.06558 0.00127 0.00000 -0.00106 -0.00107 2.06451 A52 2.10683 -0.00051 0.00000 0.00019 0.00019 2.10702 A53 2.09846 -0.00070 0.00000 0.00068 0.00070 2.09915 D1 0.01591 -0.00054 0.00000 -0.00653 -0.00656 0.00935 D2 -1.95723 0.00061 0.00000 0.00876 0.00872 -1.94850 D3 -2.45837 0.00103 0.00000 0.02811 0.02766 -2.43071 D4 2.69996 0.00031 0.00000 -0.01068 -0.01070 2.68926 D5 -3.11831 -0.00062 0.00000 -0.00535 -0.00526 -3.12358 D6 1.19174 0.00053 0.00000 0.00994 0.01002 1.20175 D7 0.69060 0.00094 0.00000 0.02929 0.02895 0.71954 D8 -0.43426 0.00023 0.00000 -0.00950 -0.00941 -0.44367 D9 -0.03292 0.00101 0.00000 0.01366 0.01362 -0.01931 D10 3.10284 0.00108 0.00000 0.01272 0.01259 3.11544 D11 0.00659 -0.00009 0.00000 -0.00278 -0.00273 0.00386 D12 -1.86944 0.00001 0.00000 0.01036 0.01044 -1.85900 D13 2.67494 0.00057 0.00000 -0.01925 -0.01910 2.65584 D14 1.91133 -0.00003 0.00000 -0.03090 -0.03095 1.88038 D15 0.03530 0.00008 0.00000 -0.01776 -0.01778 0.01752 D16 -1.70351 0.00063 0.00000 -0.04736 -0.04732 -1.75083 D17 2.82114 -0.00102 0.00000 -0.03229 -0.03266 2.78848 D18 -0.79370 -0.00037 0.00000 -0.04876 -0.04903 -0.84273 D19 -2.64399 -0.00077 0.00000 0.00274 0.00256 -2.64144 D20 1.76316 -0.00067 0.00000 0.01588 0.01573 1.77889 D21 0.02435 -0.00011 0.00000 -0.01372 -0.01381 0.01054 D22 3.05218 0.00017 0.00000 -0.00248 -0.00267 3.04951 D23 0.93121 0.00076 0.00000 0.00321 0.00311 0.93433 D24 -1.18711 0.00020 0.00000 -0.00049 -0.00057 -1.18768 D25 1.08548 0.00013 0.00000 0.01169 0.01151 1.09699 D26 -1.03549 0.00072 0.00000 0.01738 0.01730 -1.01819 D27 3.12937 0.00017 0.00000 0.01368 0.01362 -3.14020 D28 -1.12981 -0.00009 0.00000 0.00087 0.00082 -1.12899 D29 3.03240 0.00050 0.00000 0.00656 0.00661 3.03901 D30 0.91408 -0.00006 0.00000 0.00286 0.00292 0.91700 D31 1.20552 -0.00069 0.00000 -0.00955 -0.00922 1.19631 D32 -1.29707 0.00069 0.00000 0.02491 0.02500 -1.27207 D33 -0.02704 0.00069 0.00000 0.01121 0.01116 -0.01589 D34 3.09829 0.00065 0.00000 0.01035 0.01038 3.10867 D35 1.93225 -0.00067 0.00000 0.00808 0.00802 1.94026 D36 -1.22560 -0.00071 0.00000 0.00722 0.00724 -1.21836 D37 -2.72358 -0.00023 0.00000 0.02396 0.02381 -2.69977 D38 0.40175 -0.00026 0.00000 0.02309 0.02303 0.42479 D39 -1.12938 -0.00012 0.00000 0.01139 0.01151 -1.11787 D40 0.97658 -0.00089 0.00000 0.01255 0.01253 0.98911 D41 3.09894 -0.00027 0.00000 0.01372 0.01379 3.11273 D42 -3.08308 0.00016 0.00000 0.01863 0.01866 -3.06442 D43 -0.97711 -0.00061 0.00000 0.01979 0.01968 -0.95743 D44 1.14525 0.00001 0.00000 0.02096 0.02093 1.16618 D45 1.08685 0.00039 0.00000 0.02166 0.02177 1.10862 D46 -3.09037 -0.00039 0.00000 0.02282 0.02279 -3.06759 D47 -0.96801 0.00024 0.00000 0.02399 0.02404 -0.94397 D48 0.03703 -0.00106 0.00000 -0.01536 -0.01530 0.02173 D49 -3.09164 -0.00104 0.00000 -0.01473 -0.01474 -3.10638 D50 1.13408 0.00139 0.00000 0.02712 0.02715 1.16123 D51 -0.63351 0.00120 0.00000 0.03028 0.03030 -0.60321 D52 2.88069 0.00102 0.00000 0.04801 0.04803 2.92871 D53 -3.04724 0.00049 0.00000 0.02689 0.02688 -3.02036 D54 1.46836 0.00030 0.00000 0.03005 0.03003 1.49839 D55 -1.30063 0.00011 0.00000 0.04778 0.04775 -1.25288 D56 -1.02900 0.00058 0.00000 0.02727 0.02731 -1.00170 D57 -2.79659 0.00039 0.00000 0.03043 0.03045 -2.76614 D58 0.71760 0.00021 0.00000 0.04816 0.04818 0.76578 D59 0.10464 -0.00025 0.00000 -0.05021 -0.05023 0.05442 D60 2.20214 -0.00087 0.00000 -0.05323 -0.05325 2.14890 D61 -2.06070 -0.00058 0.00000 -0.04420 -0.04421 -2.10491 D62 -1.97939 0.00036 0.00000 -0.05149 -0.05147 -2.03087 D63 0.11811 -0.00026 0.00000 -0.05451 -0.05449 0.06362 D64 2.13845 0.00003 0.00000 -0.04549 -0.04545 2.09299 D65 2.27004 0.00039 0.00000 -0.05026 -0.05029 2.21975 D66 -1.91564 -0.00023 0.00000 -0.05328 -0.05331 -1.96895 D67 0.10470 0.00006 0.00000 -0.04426 -0.04427 0.06043 D68 -1.15519 -0.00109 0.00000 0.00303 0.00302 -1.15217 D69 1.82094 -0.00064 0.00000 0.00202 0.00203 1.82297 D70 0.59821 -0.00087 0.00000 -0.00244 -0.00247 0.59574 D71 -2.70885 -0.00043 0.00000 -0.00346 -0.00345 -2.71230 D72 -2.92922 -0.00081 0.00000 -0.02114 -0.02116 -2.95037 D73 0.04692 -0.00036 0.00000 -0.02216 -0.02214 0.02477 D74 -1.25801 -0.00115 0.00000 0.02827 0.02832 -1.22969 D75 2.91635 -0.00032 0.00000 0.02878 0.02888 2.94523 D76 0.90683 -0.00045 0.00000 0.02254 0.02256 0.92939 D77 0.46998 -0.00063 0.00000 0.05024 0.05017 0.52015 D78 -1.63884 0.00021 0.00000 0.05075 0.05073 -1.58811 D79 2.63482 0.00007 0.00000 0.04451 0.04441 2.67923 D80 -3.00458 -0.00080 0.00000 0.00890 0.00895 -2.99563 D81 1.16978 0.00003 0.00000 0.00941 0.00951 1.17929 D82 -0.83974 -0.00010 0.00000 0.00317 0.00319 -0.83655 D83 1.14795 0.00110 0.00000 -0.00087 -0.00095 1.14700 D84 -1.82602 0.00071 0.00000 0.00032 0.00023 -1.82579 D85 -0.55426 0.00036 0.00000 -0.02466 -0.02452 -0.57878 D86 2.75496 -0.00002 0.00000 -0.02347 -0.02334 2.73162 D87 2.93237 0.00067 0.00000 0.01848 0.01851 2.95087 D88 -0.04160 0.00028 0.00000 0.01966 0.01969 -0.02191 D89 1.48490 0.00008 0.00000 -0.00484 -0.00491 1.47999 D90 1.65818 0.00021 0.00000 -0.02162 -0.02155 1.63663 D91 -0.71437 -0.00003 0.00000 -0.00063 -0.00042 -0.71479 D92 -0.54110 0.00009 0.00000 -0.01740 -0.01705 -0.55815 D93 -2.74473 -0.00004 0.00000 0.00003 0.00004 -2.74469 D94 -2.57146 0.00009 0.00000 -0.01675 -0.01659 -2.58805 D95 0.00671 0.00012 0.00000 0.00047 0.00051 0.00722 D96 2.98150 0.00053 0.00000 -0.00076 -0.00071 2.98079 D97 -2.97049 -0.00034 0.00000 0.00164 0.00166 -2.96883 D98 0.00431 0.00006 0.00000 0.00041 0.00043 0.00474 Item Value Threshold Converged? Maximum Force 0.008393 0.000450 NO RMS Force 0.001740 0.000300 NO Maximum Displacement 0.119563 0.001800 NO RMS Displacement 0.021258 0.001200 NO Predicted change in Energy=-5.102980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.904792 0.130233 -0.442715 2 6 0 0.685840 0.982879 -0.527932 3 6 0 0.152106 1.071184 0.772047 4 6 0 1.044510 0.277125 1.662988 5 8 0 2.079238 -0.288942 0.891661 6 8 0 1.073176 0.040205 2.859898 7 8 0 2.743230 -0.254210 -1.241936 8 6 0 -2.386186 0.659055 -0.157405 9 6 0 -1.626244 -0.152195 0.834510 10 6 0 -0.622327 -0.297143 -1.680490 11 6 0 -1.797957 0.610046 -1.560001 12 1 0 -3.436378 0.253760 -0.187117 13 1 0 -2.463871 1.723174 0.189123 14 1 0 -2.585801 0.244615 -2.276146 15 1 0 -1.520496 1.644885 -1.895930 16 6 0 -1.026246 -1.342167 0.433667 17 6 0 -0.513721 -1.417178 -0.862973 18 1 0 -0.074462 -0.259071 -2.636175 19 1 0 -1.877832 0.008627 1.895350 20 1 0 0.098658 -2.278757 -1.168354 21 1 0 -0.817822 -2.141522 1.160356 22 1 0 -0.440256 1.899359 1.170224 23 1 0 0.590442 1.733580 -1.317275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490004 0.000000 3 C 2.330868 1.408054 0.000000 4 C 2.279397 2.329563 1.490198 0.000000 5 O 1.409504 2.361003 2.361798 1.409269 0.000000 6 O 3.406896 3.537804 2.504079 1.220470 2.234827 7 O 1.220462 2.504605 3.539311 3.406838 2.234799 8 C 4.332845 3.111188 2.734347 3.902483 4.683935 9 C 3.765540 2.913825 2.159418 2.829067 3.708445 10 C 2.846238 2.162902 2.913245 3.779811 3.730212 11 C 3.897294 2.715403 3.074709 4.310233 4.674555 12 H 5.348710 4.200054 3.803340 4.847865 5.646265 13 H 4.692749 3.314043 2.758301 4.070881 5.018168 14 H 4.851802 3.782184 4.179812 5.356957 5.664122 15 H 4.017288 2.679102 3.200754 4.595206 4.946558 16 C 3.395143 3.043312 2.706894 2.901959 3.311053 17 C 2.901776 2.703973 3.050993 3.417488 3.327926 18 H 2.979978 2.562262 3.665636 4.474640 4.133394 19 H 4.448548 3.659764 2.551760 2.943835 4.093206 20 H 3.097081 3.375380 3.871707 3.929843 3.482201 21 H 3.891444 3.856578 3.378316 3.093667 3.449233 22 H 3.351213 2.234226 1.093303 2.253661 3.348748 23 H 2.250131 1.093487 2.235212 3.348045 3.344623 6 7 8 9 10 6 O 0.000000 7 O 4.438558 0.000000 8 C 4.631876 5.321764 0.000000 9 C 3.380249 4.838836 1.489810 0.000000 10 C 4.858359 3.394282 2.518988 2.711841 0.000000 11 C 5.301286 4.633625 1.521740 2.518766 1.489837 12 H 5.446649 6.289534 1.126078 2.117807 3.233039 13 H 4.740899 5.750815 1.121813 2.152941 3.311860 14 H 6.309425 5.451329 2.168103 3.279389 2.122154 15 H 5.649781 4.713134 2.178015 3.270471 2.150487 16 C 3.493583 4.266174 2.490721 1.391656 2.392673 17 C 4.301392 3.479057 2.883522 2.391514 1.390902 18 H 5.622584 3.143774 3.511599 3.803302 1.102243 19 H 3.104802 5.591588 2.212528 1.102062 3.802159 20 H 4.749114 3.331361 3.978343 3.392495 2.170000 21 H 3.350261 4.691912 3.469797 2.171898 3.392691 22 H 2.932905 4.537726 2.662254 2.393355 3.603379 23 H 4.533136 2.931122 3.370492 3.619396 2.393025 11 12 13 14 15 11 C 0.000000 12 H 2.167066 0.000000 13 H 2.177597 1.801806 0.000000 14 H 1.125656 2.255573 2.877248 0.000000 15 H 1.122819 2.919910 2.289875 1.800054 0.000000 16 C 2.895062 2.956534 3.394537 3.506162 3.820181 17 C 2.498950 3.433765 3.843410 3.008676 3.384793 18 H 2.209966 4.190867 4.197723 2.586531 2.502803 19 H 3.508209 2.612628 2.488839 4.237722 4.144735 20 H 3.477891 4.457909 4.942141 3.847198 4.306506 21 H 3.991507 3.796036 4.311455 4.541909 4.916452 22 H 3.310560 3.677924 2.255796 4.383949 3.260824 23 H 2.650603 4.436486 3.405609 3.636616 2.190610 16 17 18 19 20 16 C 0.000000 17 C 1.396274 0.000000 18 H 3.391595 2.162963 0.000000 19 H 2.164801 3.391469 4.884519 0.000000 20 H 2.170042 1.100266 2.502719 4.304059 0.000000 21 H 1.100221 2.170486 4.302308 2.507385 2.506324 22 H 3.375410 3.890849 4.391048 2.483404 4.818302 23 H 3.890976 3.369398 2.480373 4.403271 4.045105 21 22 23 21 H 0.000000 22 H 4.058494 0.000000 23 H 4.810226 2.697679 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 1.471929 -1.138078 -0.239978 2 6 0 0.279519 -0.703936 -1.020868 3 6 0 0.275222 0.704110 -1.019195 4 6 0 1.468758 1.141316 -0.241369 5 8 0 2.155136 0.003002 0.226782 6 8 0 1.958016 2.221790 0.046293 7 8 0 1.959202 -2.216754 0.057599 8 6 0 -2.407925 0.773506 -0.497126 9 6 0 -1.297935 1.352778 0.310276 10 6 0 -1.317135 -1.358857 0.282941 11 6 0 -2.393653 -0.747388 -0.545810 12 1 0 -3.374480 1.115239 -0.031250 13 1 0 -2.389707 1.190913 -1.538234 14 1 0 -3.379306 -1.136306 -0.165899 15 1 0 -2.304543 -1.096274 -1.609324 16 6 0 -0.848921 0.680660 1.443126 17 6 0 -0.863485 -0.715473 1.429618 18 1 0 -1.174205 -2.445910 0.169677 19 1 0 -1.134790 2.438266 0.212085 20 1 0 -0.379585 -1.283063 2.238486 21 1 0 -0.349835 1.222992 2.259995 22 1 0 -0.153709 1.347816 -1.791836 23 1 0 -0.136918 -1.349802 -1.798783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2588034 0.8554075 0.6495159 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 468.5053651081 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.003821 -0.003345 -0.002239 Ang= 0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514220999554E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000778142 -0.000365018 0.000470427 2 6 0.001116653 0.000444707 -0.000349290 3 6 0.000497136 -0.000266918 0.000224095 4 6 -0.000070321 0.000368743 -0.000478230 5 8 -0.000387787 0.000856333 -0.000223247 6 8 -0.000275455 -0.000265978 0.000036657 7 8 -0.000082519 0.000092537 -0.000050576 8 6 -0.000475123 0.000416943 0.000272104 9 6 -0.000661318 0.000753495 0.001281853 10 6 0.000666405 0.001287872 -0.001446078 11 6 -0.000344084 0.000268889 -0.000813553 12 1 -0.000332499 0.000162905 0.000240205 13 1 0.000120749 0.000216607 0.000126672 14 1 -0.000110689 -0.000199395 -0.000203710 15 1 -0.000236352 -0.000021019 -0.000126696 16 6 0.000191906 -0.001440930 0.000819134 17 6 0.000414761 -0.001705454 -0.000242723 18 1 0.000017430 0.000021983 -0.000266297 19 1 -0.000353400 -0.000039421 0.000189042 20 1 0.000251860 -0.000279440 -0.000133962 21 1 0.000157129 -0.000145407 0.000290086 22 1 0.000385894 -0.000108745 0.000075228 23 1 0.000287764 -0.000053290 0.000308860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001705454 RMS 0.000535213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002161739 RMS 0.000329141 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05474 -0.00189 0.00582 0.00956 0.01288 Eigenvalues --- 0.01458 0.01667 0.01905 0.02079 0.02236 Eigenvalues --- 0.02967 0.03070 0.03311 0.03444 0.03490 Eigenvalues --- 0.03941 0.03976 0.04269 0.04784 0.05221 Eigenvalues --- 0.05336 0.05466 0.06300 0.06681 0.07127 Eigenvalues --- 0.07404 0.07443 0.08574 0.08766 0.09012 Eigenvalues --- 0.10222 0.10645 0.12378 0.13808 0.15660 Eigenvalues --- 0.15874 0.17804 0.21736 0.24959 0.24989 Eigenvalues --- 0.26077 0.28174 0.28778 0.29234 0.30487 Eigenvalues --- 0.31239 0.31304 0.31438 0.31457 0.32678 Eigenvalues --- 0.32713 0.32977 0.33255 0.34046 0.34082 Eigenvalues --- 0.34853 0.37722 0.39258 0.41900 0.44791 Eigenvalues --- 0.52522 0.96237 1.015271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D13 D16 D85 1 0.53143 0.52074 0.14460 0.14215 0.13056 D37 D19 D77 D86 D70 1 -0.12867 -0.12615 -0.12611 0.12505 -0.11879 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00669 0.02196 -0.00004 -0.05474 2 R2 -0.00276 0.01359 0.00058 -0.00189 3 R3 0.00053 0.00044 -0.00006 0.00582 4 R4 0.05663 -0.11574 0.00009 0.00956 5 R5 -0.32745 0.53143 0.00027 0.01288 6 R6 0.15981 0.05431 -0.00058 0.01458 7 R7 0.00099 -0.00481 -0.00002 0.01667 8 R8 0.00481 0.02619 0.00003 0.01905 9 R9 -0.37098 0.52074 0.00004 0.02079 10 R10 0.01044 -0.00287 0.00008 0.02236 11 R11 -0.00386 0.01332 -0.00002 0.02967 12 R12 0.00052 0.00174 0.00004 0.03070 13 R13 0.01845 -0.00783 0.00014 0.03311 14 R14 0.00630 -0.00454 0.00005 0.03444 15 R15 -0.00236 0.00116 0.00006 0.03490 16 R16 -0.00118 -0.00038 -0.00007 0.03941 17 R17 0.04835 -0.11716 0.00005 0.03976 18 R18 0.00604 -0.00314 0.00002 0.04269 19 R19 0.01894 -0.01393 0.00008 0.04784 20 R20 0.04841 -0.11789 0.00005 0.05221 21 R21 0.00601 -0.00274 -0.00006 0.05336 22 R22 -0.00181 0.00101 -0.00006 0.05466 23 R23 0.00547 0.00333 0.00009 0.06300 24 R24 0.17442 -0.05133 -0.00019 0.06681 25 R25 -0.02962 0.10763 0.00014 0.07127 26 R26 -0.00221 -0.00072 -0.00008 0.07404 27 R27 -0.00220 -0.00146 -0.00003 0.07443 28 A1 0.00866 -0.01259 0.00012 0.08574 29 A2 -0.00562 0.00844 0.00011 0.08766 30 A3 -0.00307 0.00421 -0.00027 0.09012 31 A4 -0.01363 0.02239 0.00005 0.10222 32 A5 0.09588 -0.00143 -0.00019 0.10645 33 A6 0.06842 -0.04258 0.00008 0.12378 34 A7 -0.01518 0.00239 -0.00005 0.13808 35 A8 0.02007 -0.02467 0.00001 0.15660 36 A9 0.01590 -0.00195 -0.00021 0.15874 37 A10 -0.05268 0.03878 0.00024 0.17804 38 A11 0.05037 -0.09500 0.00037 0.21736 39 A12 -0.00694 0.01503 -0.00029 0.24959 40 A13 0.00376 -0.00822 -0.00011 0.24989 41 A14 -0.04716 0.03519 -0.00024 0.26077 42 A15 0.09945 -0.01219 0.00013 0.28174 43 A16 -0.02380 0.01601 -0.00001 0.28778 44 A17 0.05623 -0.10564 -0.00021 0.29234 45 A18 0.00569 -0.00989 -0.00027 0.30487 46 A19 -0.00403 0.00463 -0.00005 0.31239 47 A20 -0.00172 0.00584 0.00010 0.31304 48 A21 0.00635 -0.01446 -0.00001 0.31438 49 A22 -0.00792 0.01556 0.00024 0.31457 50 A23 0.00339 -0.00885 0.00006 0.32678 51 A24 -0.00284 0.00675 0.00013 0.32713 52 A25 -0.00024 -0.01843 -0.00022 0.32977 53 A26 0.00419 0.00286 -0.00006 0.33255 54 A27 0.00417 0.00046 -0.00001 0.34046 55 A28 0.06210 -0.08067 0.00018 0.34082 56 A29 0.05499 -0.01862 -0.00053 0.34853 57 A30 0.02067 -0.03173 0.00008 0.37722 58 A31 -0.03903 0.03016 -0.00009 0.39258 59 A32 -0.00019 0.00509 0.00083 0.41900 60 A33 -0.01503 0.01583 0.00386 0.44791 61 A34 0.07754 -0.07715 -0.00127 0.52522 62 A35 0.03504 -0.02230 -0.00011 0.96237 63 A36 0.03441 -0.04167 -0.00024 1.01527 64 A37 -0.03848 0.03180 0.000001000.00000 65 A38 -0.00183 0.00228 0.000001000.00000 66 A39 -0.01485 0.01863 0.000001000.00000 67 A40 -0.02270 0.01813 0.000001000.00000 68 A41 0.00048 -0.01636 0.000001000.00000 69 A42 0.01517 0.00523 0.000001000.00000 70 A43 0.00905 -0.01780 0.000001000.00000 71 A44 0.00220 0.00316 0.000001000.00000 72 A45 -0.00324 0.00617 0.000001000.00000 73 A46 -0.11476 0.10358 0.000001000.00000 74 A47 -0.10790 0.08057 0.000001000.00000 75 A48 -0.01664 0.01730 0.000001000.00000 76 A49 -0.00560 0.01206 0.000001000.00000 77 A50 0.02443 -0.02809 0.000001000.00000 78 A51 -0.01671 0.01626 0.000001000.00000 79 A52 -0.00487 0.01283 0.000001000.00000 80 A53 0.02400 -0.02787 0.000001000.00000 81 D1 -0.00277 -0.01593 0.000001000.00000 82 D2 -0.05946 0.00433 0.000001000.00000 83 D3 -0.17225 0.02680 0.000001000.00000 84 D4 -0.17315 0.11696 0.000001000.00000 85 D5 0.00304 -0.02377 0.000001000.00000 86 D6 -0.05364 -0.00352 0.000001000.00000 87 D7 -0.16643 0.01895 0.000001000.00000 88 D8 -0.16733 0.10911 0.000001000.00000 89 D9 0.00508 0.02203 0.000001000.00000 90 D10 0.00046 0.02828 0.000001000.00000 91 D11 -0.00069 0.00388 0.000001000.00000 92 D12 -0.11151 0.01466 0.000001000.00000 93 D13 -0.16681 0.14460 0.000001000.00000 94 D14 0.11024 0.00143 0.000001000.00000 95 D15 -0.00058 0.01221 0.000001000.00000 96 D16 -0.05588 0.14215 0.000001000.00000 97 D17 0.11347 -0.03990 0.000001000.00000 98 D18 -0.05265 0.10082 0.000001000.00000 99 D19 0.16869 -0.12615 0.000001000.00000 100 D20 0.05787 -0.11537 0.000001000.00000 101 D21 0.00257 0.01457 0.000001000.00000 102 D22 0.01883 0.02125 0.000001000.00000 103 D23 0.03846 0.00635 0.000001000.00000 104 D24 0.03771 0.00177 0.000001000.00000 105 D25 -0.01261 0.00540 0.000001000.00000 106 D26 0.00702 -0.00950 0.000001000.00000 107 D27 0.00627 -0.01408 0.000001000.00000 108 D28 0.02081 0.00437 0.000001000.00000 109 D29 0.04044 -0.01053 0.000001000.00000 110 D30 0.03970 -0.01512 0.000001000.00000 111 D31 0.17926 -0.02357 0.000001000.00000 112 D32 0.02446 0.01106 0.000001000.00000 113 D33 0.00392 0.00937 0.000001000.00000 114 D34 -0.00018 0.05480 0.000001000.00000 115 D35 0.04569 0.00024 0.000001000.00000 116 D36 0.04159 0.04567 0.000001000.00000 117 D37 0.16745 -0.12867 0.000001000.00000 118 D38 0.16335 -0.08324 0.000001000.00000 119 D39 0.01299 -0.02866 0.000001000.00000 120 D40 -0.00480 -0.01704 0.000001000.00000 121 D41 -0.00285 -0.01218 0.000001000.00000 122 D42 -0.02156 -0.03752 0.000001000.00000 123 D43 -0.03935 -0.02589 0.000001000.00000 124 D44 -0.03740 -0.02104 0.000001000.00000 125 D45 -0.01529 -0.03291 0.000001000.00000 126 D46 -0.03309 -0.02128 0.000001000.00000 127 D47 -0.03114 -0.01643 0.000001000.00000 128 D48 -0.00550 -0.01972 0.000001000.00000 129 D49 -0.00221 -0.05570 0.000001000.00000 130 D50 -0.00119 0.04804 0.000001000.00000 131 D51 -0.09446 0.11173 0.000001000.00000 132 D52 0.05481 -0.02929 0.000001000.00000 133 D53 -0.00404 0.02846 0.000001000.00000 134 D54 -0.09731 0.09214 0.000001000.00000 135 D55 0.05196 -0.04888 0.000001000.00000 136 D56 0.00133 0.02759 0.000001000.00000 137 D57 -0.09195 0.09127 0.000001000.00000 138 D58 0.05732 -0.04975 0.000001000.00000 139 D59 -0.04941 0.00813 0.000001000.00000 140 D60 -0.05234 -0.01417 0.000001000.00000 141 D61 -0.04740 -0.01321 0.000001000.00000 142 D62 -0.04847 0.02215 0.000001000.00000 143 D63 -0.05139 -0.00015 0.000001000.00000 144 D64 -0.04645 0.00082 0.000001000.00000 145 D65 -0.05572 0.03062 0.000001000.00000 146 D66 -0.05864 0.00832 0.000001000.00000 147 D67 -0.05371 0.00928 0.000001000.00000 148 D68 0.03682 -0.01991 0.000001000.00000 149 D69 0.05403 -0.01400 0.000001000.00000 150 D70 0.13371 -0.11879 0.000001000.00000 151 D71 0.15092 -0.11288 0.000001000.00000 152 D72 -0.01793 0.02512 0.000001000.00000 153 D73 -0.00073 0.03103 0.000001000.00000 154 D74 0.08726 -0.05890 0.000001000.00000 155 D75 0.09464 -0.03731 0.000001000.00000 156 D76 0.09231 -0.03642 0.000001000.00000 157 D77 0.16844 -0.12611 0.000001000.00000 158 D78 0.17583 -0.10453 0.000001000.00000 159 D79 0.17349 -0.10363 0.000001000.00000 160 D80 0.00876 0.02750 0.000001000.00000 161 D81 0.01615 0.04908 0.000001000.00000 162 D82 0.01381 0.04998 0.000001000.00000 163 D83 -0.03693 0.03283 0.000001000.00000 164 D84 -0.05549 0.02733 0.000001000.00000 165 D85 -0.14148 0.13056 0.000001000.00000 166 D86 -0.16005 0.12505 0.000001000.00000 167 D87 0.02162 -0.02543 0.000001000.00000 168 D88 0.00305 -0.03093 0.000001000.00000 169 D89 0.00746 -0.03957 0.000001000.00000 170 D90 -0.04432 -0.01684 0.000001000.00000 171 D91 0.02417 -0.06872 0.000001000.00000 172 D92 -0.02761 -0.04599 0.000001000.00000 173 D93 0.01417 -0.05273 0.000001000.00000 174 D94 -0.03761 -0.03000 0.000001000.00000 175 D95 -0.01628 -0.00434 0.000001000.00000 176 D96 -0.00067 0.00519 0.000001000.00000 177 D97 -0.03044 -0.01417 0.000001000.00000 178 D98 -0.01484 -0.00464 0.000001000.00000 RFO step: Lambda0=3.044039956D-08 Lambda=-2.06051142D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.895 Iteration 1 RMS(Cart)= 0.04226101 RMS(Int)= 0.00170696 Iteration 2 RMS(Cart)= 0.00176369 RMS(Int)= 0.00065171 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00065171 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81570 -0.00087 0.00000 -0.00452 -0.00425 2.81144 R2 2.66358 -0.00037 0.00000 -0.00216 -0.00229 2.66129 R3 2.30634 -0.00005 0.00000 0.00168 0.00168 2.30802 R4 2.66084 0.00039 0.00000 0.00440 0.00435 2.66519 R5 4.08729 0.00035 0.00000 -0.01056 -0.00970 4.07759 R6 5.06277 0.00016 0.00000 0.17054 0.16874 5.23151 R7 2.06639 -0.00022 0.00000 -0.00311 -0.00285 2.06354 R8 2.81607 -0.00091 0.00000 -0.00906 -0.00917 2.80689 R9 4.08071 0.00051 0.00000 0.03572 0.03539 4.11610 R10 2.06604 -0.00026 0.00000 -0.00326 -0.00326 2.06278 R11 2.66313 -0.00039 0.00000 0.00092 0.00062 2.66375 R12 2.30635 0.00008 0.00000 0.00207 0.00207 2.30842 R13 2.81533 0.00093 0.00000 0.00733 0.00709 2.82242 R14 2.87567 0.00137 0.00000 0.01576 0.01576 2.89143 R15 2.12798 0.00025 0.00000 0.00289 0.00289 2.13087 R16 2.11992 0.00024 0.00000 0.00361 0.00361 2.12353 R17 2.62985 0.00188 0.00000 0.01319 0.01334 2.64319 R18 2.08260 0.00026 0.00000 0.00255 0.00255 2.08515 R19 2.81538 0.00084 0.00000 0.00938 0.00879 2.82417 R20 2.62842 0.00216 0.00000 0.01953 0.01965 2.64808 R21 2.08294 0.00024 0.00000 0.00242 0.00242 2.08535 R22 2.12718 0.00027 0.00000 0.00369 0.00369 2.13088 R23 2.12182 0.00009 0.00000 -0.00190 -0.00239 2.11943 R24 4.13965 0.00018 0.00000 0.19809 0.20026 4.33991 R25 2.63858 0.00151 0.00000 0.01770 0.01799 2.65657 R26 2.07912 0.00033 0.00000 0.00448 0.00448 2.08360 R27 2.07920 0.00040 0.00000 0.00433 0.00433 2.08353 A1 1.90242 -0.00012 0.00000 -0.00076 -0.00054 1.90187 A2 2.35296 -0.00008 0.00000 -0.00434 -0.00470 2.34826 A3 2.02778 0.00020 0.00000 0.00486 0.00447 2.03225 A4 1.86836 -0.00008 0.00000 -0.00443 -0.00512 1.86323 A5 1.75851 -0.00017 0.00000 -0.04140 -0.04163 1.71688 A6 2.57611 0.00002 0.00000 -0.05691 -0.05735 2.51876 A7 2.10077 0.00010 0.00000 0.01041 0.01227 2.11304 A8 1.87531 0.00017 0.00000 0.00754 0.00723 1.88254 A9 1.71506 0.00003 0.00000 0.02733 0.02609 1.74115 A10 2.20226 -0.00003 0.00000 -0.00120 -0.00223 2.20003 A11 1.53965 0.00001 0.00000 0.02059 0.02082 1.56047 A12 1.86666 0.00009 0.00000 0.00643 0.00684 1.87350 A13 1.87899 0.00032 0.00000 -0.00241 -0.00260 1.87639 A14 2.20077 -0.00005 0.00000 0.00334 0.00294 2.20372 A15 1.74569 -0.00026 0.00000 -0.02552 -0.02580 1.71989 A16 2.10640 -0.00005 0.00000 -0.00098 -0.00101 2.10539 A17 1.54321 -0.00005 0.00000 0.00708 0.00713 1.55034 A18 1.90339 -0.00021 0.00000 -0.00633 -0.00658 1.89681 A19 2.35157 0.00001 0.00000 0.00318 0.00319 2.35476 A20 2.02811 0.00020 0.00000 0.00347 0.00348 2.03159 A21 1.88370 0.00032 0.00000 0.00434 0.00406 1.88777 A22 1.98118 0.00004 0.00000 0.00184 -0.00032 1.98086 A23 1.87266 -0.00009 0.00000 0.00691 0.00748 1.88014 A24 1.92430 -0.00004 0.00000 -0.00909 -0.00841 1.91589 A25 1.90137 0.00019 0.00000 0.00886 0.00937 1.91075 A26 1.91988 -0.00005 0.00000 -0.00122 -0.00054 1.91934 A27 1.85978 -0.00005 0.00000 -0.00743 -0.00773 1.85205 A28 1.66325 -0.00031 0.00000 -0.03021 -0.03066 1.63259 A29 1.69213 0.00001 0.00000 -0.00093 -0.00026 1.69188 A30 1.70437 0.00025 0.00000 0.01534 0.01518 1.71954 A31 2.08721 0.00017 0.00000 0.01304 0.01221 2.09942 A32 2.03195 -0.00006 0.00000 -0.00404 -0.00341 2.02855 A33 2.09493 -0.00009 0.00000 -0.00288 -0.00281 2.09212 A34 1.64467 -0.00020 0.00000 0.02490 0.02421 1.66888 A35 1.68719 0.00006 0.00000 0.00909 0.00960 1.69679 A36 1.71223 0.00015 0.00000 -0.00280 -0.00253 1.70970 A37 2.09950 0.00002 0.00000 -0.01758 -0.01853 2.08097 A38 2.02785 0.00004 0.00000 0.00120 0.00170 2.02955 A39 2.09279 -0.00006 0.00000 0.00455 0.00447 2.09727 A40 1.98142 0.00014 0.00000 0.00486 0.00284 1.98426 A41 1.90318 0.00009 0.00000 0.00355 0.00357 1.90676 A42 1.91941 -0.00010 0.00000 -0.00515 -0.00390 1.91552 A43 1.87880 -0.00006 0.00000 -0.00806 -0.00688 1.87193 A44 1.91986 -0.00013 0.00000 0.00127 0.00140 1.92126 A45 1.85648 0.00005 0.00000 0.00347 0.00300 1.85948 A46 1.39286 0.00009 0.00000 -0.04988 -0.04961 1.34325 A47 1.76849 0.00003 0.00000 -0.05069 -0.05135 1.71714 A48 2.06198 -0.00020 0.00000 0.00389 0.00355 2.06553 A49 2.10910 0.00004 0.00000 -0.00560 -0.00546 2.10364 A50 2.09994 0.00015 0.00000 0.00044 0.00064 2.10058 A51 2.06451 -0.00018 0.00000 -0.00478 -0.00517 2.05934 A52 2.10702 0.00004 0.00000 0.00023 0.00040 2.10742 A53 2.09915 0.00013 0.00000 0.00304 0.00324 2.10239 D1 0.00935 -0.00008 0.00000 0.01999 0.01996 0.02931 D2 -1.94850 -0.00017 0.00000 0.03009 0.03009 -1.91841 D3 -2.43071 0.00003 0.00000 0.08378 0.08153 -2.34918 D4 2.68926 -0.00010 0.00000 0.02822 0.02818 2.71744 D5 -3.12358 0.00001 0.00000 0.05720 0.05759 -3.06598 D6 1.20175 -0.00008 0.00000 0.06730 0.06773 1.26948 D7 0.71954 0.00012 0.00000 0.12099 0.11917 0.83871 D8 -0.44367 -0.00001 0.00000 0.06543 0.06581 -0.37786 D9 -0.01931 0.00009 0.00000 -0.03188 -0.03211 -0.05141 D10 3.11544 0.00002 0.00000 -0.06134 -0.06210 3.05333 D11 0.00386 0.00003 0.00000 -0.00060 -0.00044 0.00342 D12 -1.85900 0.00015 0.00000 0.02646 0.02684 -1.83216 D13 2.65584 -0.00001 0.00000 0.01746 0.01810 2.67393 D14 1.88038 -0.00012 0.00000 -0.04608 -0.04652 1.83386 D15 0.01752 0.00000 0.00000 -0.01902 -0.01924 -0.00172 D16 -1.75083 -0.00017 0.00000 -0.02802 -0.02798 -1.77881 D17 2.78848 -0.00001 0.00000 -0.06369 -0.06494 2.72354 D18 -0.84273 -0.00005 0.00000 -0.04562 -0.04640 -0.88913 D19 -2.64144 0.00002 0.00000 -0.01334 -0.01408 -2.65552 D20 1.77889 0.00014 0.00000 0.01373 0.01320 1.79209 D21 0.01054 -0.00003 0.00000 0.00473 0.00446 0.01500 D22 3.04951 -0.00017 0.00000 -0.01536 -0.01673 3.03279 D23 0.93433 -0.00017 0.00000 -0.00339 -0.00412 0.93020 D24 -1.18768 -0.00015 0.00000 -0.00964 -0.01049 -1.19817 D25 1.09699 -0.00006 0.00000 0.00419 0.00363 1.10062 D26 -1.01819 -0.00006 0.00000 0.01616 0.01623 -1.00196 D27 -3.14020 -0.00004 0.00000 0.00991 0.00986 -3.13034 D28 -1.12899 -0.00007 0.00000 -0.00372 -0.00362 -1.13261 D29 3.03901 -0.00007 0.00000 0.00825 0.00899 3.04799 D30 0.91700 -0.00005 0.00000 0.00200 0.00262 0.91962 D31 1.19631 -0.00014 0.00000 -0.02152 -0.01988 1.17642 D32 -1.27207 -0.00001 0.00000 0.04294 0.04319 -1.22888 D33 -0.01589 0.00003 0.00000 -0.01891 -0.01910 -0.03499 D34 3.10867 0.00007 0.00000 0.00586 0.00601 3.11468 D35 1.94026 0.00030 0.00000 -0.02975 -0.03014 1.91012 D36 -1.21836 0.00034 0.00000 -0.00498 -0.00504 -1.22340 D37 -2.69977 0.00007 0.00000 -0.03710 -0.03755 -2.73732 D38 0.42479 0.00011 0.00000 -0.01233 -0.01244 0.41235 D39 -1.11787 0.00005 0.00000 0.00485 0.00561 -1.11226 D40 0.98911 0.00016 0.00000 0.01208 0.01227 1.00138 D41 3.11273 0.00012 0.00000 0.01235 0.01280 3.12552 D42 -3.06442 -0.00005 0.00000 0.00908 0.00937 -3.05505 D43 -0.95743 0.00007 0.00000 0.01631 0.01602 -0.94141 D44 1.16618 0.00003 0.00000 0.01658 0.01655 1.18273 D45 1.10862 0.00004 0.00000 0.01061 0.01093 1.11955 D46 -3.06759 0.00015 0.00000 0.01784 0.01759 -3.05000 D47 -0.94397 0.00012 0.00000 0.01811 0.01812 -0.92586 D48 0.02173 -0.00007 0.00000 0.03145 0.03166 0.05339 D49 -3.10638 -0.00010 0.00000 0.01182 0.01179 -3.09459 D50 1.16123 -0.00014 0.00000 0.07381 0.07391 1.23514 D51 -0.60321 -0.00001 0.00000 0.09025 0.09034 -0.51287 D52 2.92871 -0.00003 0.00000 0.07454 0.07451 3.00322 D53 -3.02036 0.00005 0.00000 0.09079 0.09070 -2.92966 D54 1.49839 0.00019 0.00000 0.10723 0.10714 1.60552 D55 -1.25288 0.00016 0.00000 0.09152 0.09130 -1.16158 D56 -1.00170 -0.00008 0.00000 0.08108 0.08129 -0.92041 D57 -2.76614 0.00006 0.00000 0.09752 0.09772 -2.66842 D58 0.76578 0.00003 0.00000 0.08181 0.08189 0.84767 D59 0.05442 -0.00012 0.00000 -0.12330 -0.12350 -0.06909 D60 2.14890 -0.00003 0.00000 -0.12787 -0.12788 2.02102 D61 -2.10491 0.00002 0.00000 -0.12456 -0.12441 -2.22932 D62 -2.03087 -0.00016 0.00000 -0.13936 -0.13939 -2.17025 D63 0.06362 -0.00007 0.00000 -0.14394 -0.14376 -0.08015 D64 2.09299 -0.00002 0.00000 -0.14062 -0.14030 1.95270 D65 2.21975 -0.00017 0.00000 -0.13484 -0.13518 2.08457 D66 -1.96895 -0.00009 0.00000 -0.13941 -0.13956 -2.10851 D67 0.06043 -0.00004 0.00000 -0.13610 -0.13609 -0.07566 D68 -1.15217 0.00027 0.00000 0.01632 0.01623 -1.13595 D69 1.82297 0.00017 0.00000 0.00777 0.00792 1.83089 D70 0.59574 -0.00005 0.00000 -0.01670 -0.01728 0.57846 D71 -2.71230 -0.00015 0.00000 -0.02525 -0.02559 -2.73789 D72 -2.95037 -0.00001 0.00000 -0.00051 -0.00084 -2.95121 D73 0.02477 -0.00011 0.00000 -0.00906 -0.00915 0.01563 D74 -1.22969 0.00019 0.00000 0.07654 0.07671 -1.15298 D75 2.94523 0.00002 0.00000 0.07462 0.07523 3.02046 D76 0.92939 0.00006 0.00000 0.07431 0.07475 1.00414 D77 0.52015 0.00014 0.00000 0.09913 0.09877 0.61893 D78 -1.58811 -0.00002 0.00000 0.09721 0.09729 -1.49082 D79 2.67923 0.00001 0.00000 0.09690 0.09681 2.77604 D80 -2.99563 0.00011 0.00000 0.06665 0.06666 -2.92897 D81 1.17929 -0.00005 0.00000 0.06473 0.06517 1.24446 D82 -0.83655 -0.00001 0.00000 0.06442 0.06469 -0.77186 D83 1.14700 -0.00022 0.00000 0.00581 0.00550 1.15249 D84 -1.82579 -0.00012 0.00000 0.01567 0.01514 -1.81065 D85 -0.57878 -0.00002 0.00000 -0.02534 -0.02457 -0.60335 D86 2.73162 0.00008 0.00000 -0.01549 -0.01493 2.71669 D87 2.95087 -0.00002 0.00000 0.00930 0.00967 2.96054 D88 -0.02191 0.00008 0.00000 0.01915 0.01931 -0.00260 D89 1.47999 -0.00007 0.00000 -0.01940 -0.01994 1.46005 D90 1.63663 -0.00011 0.00000 -0.05566 -0.05441 1.58222 D91 -0.71479 -0.00009 0.00000 -0.02287 -0.02179 -0.73658 D92 -0.55815 -0.00013 0.00000 -0.05912 -0.05627 -0.61442 D93 -2.74469 0.00002 0.00000 -0.01592 -0.01605 -2.76074 D94 -2.58805 -0.00002 0.00000 -0.05218 -0.05053 -2.63857 D95 0.00722 0.00004 0.00000 -0.01297 -0.01298 -0.00576 D96 2.98079 -0.00007 0.00000 -0.02305 -0.02287 2.95792 D97 -2.96883 0.00014 0.00000 -0.00387 -0.00409 -2.97292 D98 0.00474 0.00004 0.00000 -0.01395 -0.01398 -0.00924 Item Value Threshold Converged? Maximum Force 0.002162 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.229877 0.001800 NO RMS Displacement 0.042309 0.001200 NO Predicted change in Energy=-8.481698D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879412 0.131856 -0.453187 2 6 0 0.681702 1.011695 -0.522323 3 6 0 0.154376 1.083989 0.783742 4 6 0 1.024015 0.256779 1.658782 5 8 0 2.028365 -0.335728 0.866839 6 8 0 1.045516 -0.008159 2.851077 7 8 0 2.735450 -0.214356 -1.252587 8 6 0 -2.364053 0.688088 -0.153075 9 6 0 -1.634183 -0.157956 0.838000 10 6 0 -0.594986 -0.286134 -1.680629 11 6 0 -1.812336 0.574412 -1.575690 12 1 0 -3.446396 0.371970 -0.143175 13 1 0 -2.349529 1.761349 0.179567 14 1 0 -2.599728 0.122970 -2.244809 15 1 0 -1.596810 1.597521 -1.981499 16 6 0 -1.024308 -1.350187 0.434208 17 6 0 -0.484541 -1.418118 -0.862056 18 1 0 -0.040882 -0.234742 -2.633566 19 1 0 -1.903851 -0.010097 1.897686 20 1 0 0.151698 -2.268316 -1.158687 21 1 0 -0.823271 -2.151693 1.164198 22 1 0 -0.431207 1.906289 1.199025 23 1 0 0.587939 1.776108 -1.296465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487752 0.000000 3 C 2.326436 1.410357 0.000000 4 C 2.282044 2.333302 1.485344 0.000000 5 O 1.408293 2.357715 2.352517 1.409595 0.000000 6 O 3.410740 3.542921 2.502158 1.221565 2.238413 7 O 1.221353 2.500873 3.534725 3.409846 2.237558 8 C 4.290275 3.085075 2.716035 3.866246 4.624041 9 C 3.754531 2.929486 2.178144 2.812775 3.666973 10 C 2.793560 2.157769 2.917517 3.750678 3.657051 11 C 3.883925 2.742449 3.113606 4.313652 4.641690 12 H 5.340225 4.194544 3.785724 4.821296 5.611949 13 H 4.575978 3.200468 2.663341 3.979021 4.902656 14 H 4.824177 3.811112 4.204850 5.327987 5.595712 15 H 4.070385 2.768394 3.313144 4.681662 4.999237 16 C 3.378686 3.066580 2.727029 2.877073 3.245783 17 C 2.856198 2.716530 3.062255 3.381663 3.236563 18 H 2.928477 2.555989 3.668129 4.449702 4.067531 19 H 4.456438 3.685864 2.583446 2.949694 4.078113 20 H 3.040320 3.382948 3.874401 3.882676 3.370390 21 H 3.890377 3.887972 3.401497 3.075356 3.393815 22 H 3.349236 2.236494 1.091579 2.247205 3.344620 23 H 2.254459 1.091977 2.234786 3.351419 3.348815 6 7 8 9 10 6 O 0.000000 7 O 4.442797 0.000000 8 C 4.597265 5.294172 0.000000 9 C 3.354952 4.844319 1.493563 0.000000 10 C 4.827512 3.358598 2.532218 2.727609 0.000000 11 C 5.301224 4.626977 1.530081 2.528637 1.494488 12 H 5.411776 6.307916 1.127606 2.127826 3.305663 13 H 4.668453 5.640168 1.123722 2.151508 3.275811 14 H 6.266821 5.437133 2.179508 3.242670 2.122417 15 H 5.737062 4.752124 2.181483 3.321547 2.154607 16 C 3.453472 4.274479 2.508861 1.398717 2.406047 17 C 4.256338 3.459754 2.910553 2.408292 1.401302 18 H 5.595793 3.100894 3.521586 3.820506 1.103522 19 H 3.099633 5.611511 2.214694 1.103412 3.820165 20 H 4.688862 3.302021 4.010060 3.410242 2.181514 21 H 3.306458 4.717905 3.489065 2.176918 3.409614 22 H 2.928327 4.531584 2.654822 2.416319 3.622975 23 H 4.538181 2.928425 3.347445 3.637907 2.408264 11 12 13 14 15 11 C 0.000000 12 H 2.182484 0.000000 13 H 2.185938 1.799348 0.000000 14 H 1.127611 2.279411 2.936748 0.000000 15 H 1.121555 2.881386 2.294261 1.802631 0.000000 16 C 2.892190 3.027492 3.391565 3.439371 3.853880 17 C 2.498497 3.534656 3.830427 2.959894 3.403582 18 H 2.216276 4.262355 4.150656 2.612810 2.490640 19 H 3.523403 2.586607 2.507705 4.202644 4.210319 20 H 3.480291 4.576970 4.928008 3.803715 4.321920 21 H 3.989598 3.867672 4.314031 4.466679 4.954834 22 H 3.373494 3.639643 2.177215 4.443277 3.401426 23 H 2.698771 4.424652 3.287493 3.713953 2.296583 16 17 18 19 20 16 C 0.000000 17 C 1.405796 0.000000 18 H 3.409191 2.176111 0.000000 19 H 2.170531 3.407806 4.904423 0.000000 20 H 2.182491 1.102555 2.519479 4.320446 0.000000 21 H 1.102594 2.181416 4.325488 2.508405 2.521897 22 H 3.397257 3.911851 4.407394 2.515818 4.829690 23 H 3.920242 3.397352 2.495350 4.427431 4.070215 21 22 23 21 H 0.000000 22 H 4.077027 0.000000 23 H 4.844998 2.698718 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 1.451471 -1.137764 -0.237337 2 6 0 0.277592 -0.708808 -1.044437 3 6 0 0.279689 0.701544 -1.047384 4 6 0 1.452015 1.144245 -0.249942 5 8 0 2.108886 0.005049 0.257711 6 8 0 1.934105 2.226660 0.047021 7 8 0 1.957147 -2.216056 0.033368 8 6 0 -2.385204 0.760391 -0.526108 9 6 0 -1.297481 1.362030 0.301914 10 6 0 -1.281418 -1.365523 0.295034 11 6 0 -2.406863 -0.769028 -0.486670 12 1 0 -3.368106 1.160299 -0.144699 13 1 0 -2.295038 1.115667 -1.588370 14 1 0 -3.367172 -1.114977 -0.007472 15 1 0 -2.407310 -1.175154 -1.532111 16 6 0 -0.831606 0.700644 1.442939 17 6 0 -0.818696 -0.705091 1.441056 18 1 0 -1.131059 -2.452997 0.182995 19 1 0 -1.153541 2.451342 0.200915 20 1 0 -0.303547 -1.260350 2.242266 21 1 0 -0.333585 1.261352 2.251206 22 1 0 -0.142542 1.346230 -1.820458 23 1 0 -0.136196 -1.352478 -1.823464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2492589 0.8664624 0.6560373 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 468.8682148789 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003590 -0.002197 -0.001378 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.508032191142E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003132827 0.002189417 -0.000465193 2 6 -0.002780938 -0.001234403 0.003398297 3 6 -0.000698470 0.001042980 -0.002197294 4 6 -0.000452414 -0.002820807 0.000386100 5 8 0.002839236 -0.000405061 0.001272660 6 8 0.000633837 0.000549014 -0.002220865 7 8 -0.001647233 -0.001347846 0.000966050 8 6 0.002246894 -0.002320673 -0.002119997 9 6 0.002048938 -0.004932966 -0.005505279 10 6 -0.003552525 -0.006032224 0.005947332 11 6 0.000456191 -0.001334691 0.004038384 12 1 0.001709298 -0.000273789 -0.000877874 13 1 -0.000141360 -0.000660023 -0.000798159 14 1 0.000616601 0.000479976 0.001208806 15 1 0.000190268 0.000125513 0.000202863 16 6 0.000613181 0.006076421 -0.006163075 17 6 -0.003218125 0.008086224 0.003874703 18 1 -0.000441194 -0.000284100 0.001312913 19 1 0.000621790 0.000016670 -0.001046257 20 1 -0.001401459 0.001385418 0.000693500 21 1 -0.000270289 0.001125512 -0.001489607 22 1 -0.000273883 0.000607738 0.000120177 23 1 -0.000231170 -0.000038299 -0.000538185 ------------------------------------------------------------------- Cartesian Forces: Max 0.008086224 RMS 0.002505083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009904232 RMS 0.001611194 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05499 0.00083 0.00610 0.00959 0.01297 Eigenvalues --- 0.01495 0.01696 0.01909 0.02092 0.02246 Eigenvalues --- 0.02985 0.03057 0.03349 0.03445 0.03532 Eigenvalues --- 0.03917 0.03981 0.04261 0.04870 0.05191 Eigenvalues --- 0.05322 0.05529 0.06289 0.06765 0.07092 Eigenvalues --- 0.07418 0.07500 0.08543 0.08754 0.09047 Eigenvalues --- 0.10300 0.10737 0.12258 0.13683 0.15620 Eigenvalues --- 0.15855 0.17836 0.21648 0.24911 0.24972 Eigenvalues --- 0.26057 0.28208 0.28951 0.29477 0.30609 Eigenvalues --- 0.31240 0.31306 0.31439 0.31461 0.32679 Eigenvalues --- 0.32717 0.32977 0.33273 0.34046 0.34087 Eigenvalues --- 0.34900 0.37762 0.39259 0.41945 0.45829 Eigenvalues --- 0.52523 0.96238 1.015381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D13 D16 D37 1 0.52959 0.52168 0.14831 0.13905 -0.13284 D19 D85 D86 D70 D4 1 -0.12723 0.12699 0.12215 -0.12095 0.12085 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00560 0.02278 0.00151 -0.05499 2 R2 -0.00070 0.01316 -0.00024 0.00083 3 R3 0.00033 0.00035 -0.00105 0.00610 4 R4 0.05293 -0.11529 0.00051 0.00959 5 R5 -0.33004 0.52959 -0.00046 0.01297 6 R6 0.13448 0.07202 0.00049 0.01495 7 R7 0.00280 -0.00515 -0.00052 0.01696 8 R8 0.00599 0.02632 0.00010 0.01909 9 R9 -0.37674 0.52168 -0.00021 0.02092 10 R10 0.01108 -0.00279 -0.00038 0.02246 11 R11 -0.00106 0.01294 -0.00003 0.02985 12 R12 0.00029 0.00154 0.00028 0.03057 13 R13 0.02262 -0.01025 0.00020 0.03349 14 R14 0.00677 -0.00598 0.00053 0.03445 15 R15 -0.00271 0.00087 0.00004 0.03532 16 R16 -0.00154 -0.00047 -0.00033 0.03917 17 R17 0.04855 -0.11837 0.00049 0.03981 18 R18 0.00600 -0.00331 -0.00085 0.04261 19 R19 0.01893 -0.01477 0.00074 0.04870 20 R20 0.04684 -0.11856 -0.00032 0.05191 21 R21 0.00597 -0.00297 0.00062 0.05322 22 R22 -0.00225 0.00080 0.00034 0.05529 23 R23 0.01286 0.00183 -0.00026 0.06289 24 R24 0.15362 -0.03778 0.00036 0.06765 25 R25 -0.03212 0.10620 -0.00053 0.07092 26 R26 -0.00271 -0.00096 -0.00058 0.07418 27 R27 -0.00269 -0.00178 -0.00013 0.07500 28 A1 0.00510 -0.01118 0.00008 0.08543 29 A2 -0.00348 0.00786 -0.00117 0.08754 30 A3 -0.00166 0.00349 -0.00076 0.09047 31 A4 -0.00818 0.02082 -0.00028 0.10300 32 A5 0.10175 -0.00697 0.00090 0.10737 33 A6 0.07529 -0.04525 -0.00004 0.12258 34 A7 -0.01945 0.00265 -0.00057 0.13683 35 A8 0.02162 -0.02528 -0.00011 0.15620 36 A9 0.01671 -0.00250 -0.00084 0.15855 37 A10 -0.05475 0.03993 -0.00069 0.17836 38 A11 0.04906 -0.09165 -0.00224 0.21648 39 A12 -0.00912 0.01591 0.00129 0.24911 40 A13 0.00272 -0.00821 0.00014 0.24972 41 A14 -0.04651 0.03395 -0.00114 0.26057 42 A15 0.10640 -0.01722 -0.00025 0.28208 43 A16 -0.02127 0.01441 0.00065 0.28951 44 A17 0.05610 -0.10276 0.00052 0.29477 45 A18 0.00555 -0.00948 0.00167 0.30609 46 A19 -0.00402 0.00422 -0.00048 0.31240 47 A20 -0.00148 0.00497 -0.00073 0.31306 48 A21 0.00723 -0.01494 0.00030 0.31439 49 A22 -0.00826 0.01426 -0.00103 0.31461 50 A23 0.00338 -0.00784 -0.00004 0.32679 51 A24 -0.00259 0.00707 -0.00054 0.32717 52 A25 -0.00169 -0.01809 0.00121 0.32977 53 A26 0.00498 0.00309 -0.00004 0.33273 54 A27 0.00503 0.00018 -0.00006 0.34046 55 A28 0.06415 -0.08234 -0.00110 0.34087 56 A29 0.05577 -0.01809 0.00049 0.34900 57 A30 0.02076 -0.03088 -0.00013 0.37762 58 A31 -0.03887 0.02888 0.00041 0.39259 59 A32 0.00112 0.00498 0.00213 0.41945 60 A33 -0.01543 0.01519 -0.02052 0.45829 61 A34 0.07439 -0.07500 0.00153 0.52523 62 A35 0.03560 -0.02195 0.00053 0.96238 63 A36 0.03799 -0.04213 -0.00210 1.01538 64 A37 -0.03812 0.03281 0.000001000.00000 65 A38 -0.00528 0.00353 0.000001000.00000 66 A39 -0.01702 0.02024 0.000001000.00000 67 A40 -0.02808 0.02035 0.000001000.00000 68 A41 0.00066 -0.01650 0.000001000.00000 69 A42 0.01978 0.00523 0.000001000.00000 70 A43 0.01180 -0.01813 0.000001000.00000 71 A44 0.00229 -0.00004 0.000001000.00000 72 A45 -0.00548 0.00763 0.000001000.00000 73 A46 -0.10876 0.09764 0.000001000.00000 74 A47 -0.10369 0.07694 0.000001000.00000 75 A48 -0.01692 0.01729 0.000001000.00000 76 A49 -0.00515 0.01197 0.000001000.00000 77 A50 0.02476 -0.02801 0.000001000.00000 78 A51 -0.01748 0.01662 0.000001000.00000 79 A52 -0.00440 0.01268 0.000001000.00000 80 A53 0.02485 -0.02806 0.000001000.00000 81 D1 -0.00440 -0.01559 0.000001000.00000 82 D2 -0.06437 0.00862 0.000001000.00000 83 D3 -0.17044 0.02790 0.000001000.00000 84 D4 -0.18129 0.12085 0.000001000.00000 85 D5 -0.00346 -0.02054 0.000001000.00000 86 D6 -0.06342 0.00366 0.000001000.00000 87 D7 -0.16950 0.02294 0.000001000.00000 88 D8 -0.18035 0.11589 0.000001000.00000 89 D9 0.00875 0.02084 0.000001000.00000 90 D10 0.00790 0.02501 0.000001000.00000 91 D11 -0.00185 0.00507 0.000001000.00000 92 D12 -0.11897 0.02127 0.000001000.00000 93 D13 -0.17358 0.14831 0.000001000.00000 94 D14 0.11764 -0.00418 0.000001000.00000 95 D15 0.00052 0.01201 0.000001000.00000 96 D16 -0.05409 0.13905 0.000001000.00000 97 D17 0.12170 -0.04337 0.000001000.00000 98 D18 -0.05003 0.09986 0.000001000.00000 99 D19 0.17360 -0.12723 0.000001000.00000 100 D20 0.05647 -0.11104 0.000001000.00000 101 D21 0.00186 0.01600 0.000001000.00000 102 D22 0.02584 0.01912 0.000001000.00000 103 D23 0.04297 0.00498 0.000001000.00000 104 D24 0.04296 -0.00070 0.000001000.00000 105 D25 -0.01202 0.00633 0.000001000.00000 106 D26 0.00511 -0.00781 0.000001000.00000 107 D27 0.00510 -0.01348 0.000001000.00000 108 D28 0.02215 0.00605 0.000001000.00000 109 D29 0.03929 -0.00809 0.000001000.00000 110 D30 0.03928 -0.01376 0.000001000.00000 111 D31 0.17544 -0.02308 0.000001000.00000 112 D32 0.02293 0.01206 0.000001000.00000 113 D33 0.00748 0.00699 0.000001000.00000 114 D34 -0.00041 0.05513 0.000001000.00000 115 D35 0.04983 -0.00420 0.000001000.00000 116 D36 0.04193 0.04395 0.000001000.00000 117 D37 0.17603 -0.13284 0.000001000.00000 118 D38 0.16814 -0.08470 0.000001000.00000 119 D39 0.01257 -0.02718 0.000001000.00000 120 D40 -0.00735 -0.01519 0.000001000.00000 121 D41 -0.00447 -0.01125 0.000001000.00000 122 D42 -0.02056 -0.03529 0.000001000.00000 123 D43 -0.04049 -0.02330 0.000001000.00000 124 D44 -0.03760 -0.01936 0.000001000.00000 125 D45 -0.01513 -0.03204 0.000001000.00000 126 D46 -0.03506 -0.02006 0.000001000.00000 127 D47 -0.03217 -0.01612 0.000001000.00000 128 D48 -0.00982 -0.01767 0.000001000.00000 129 D49 -0.00360 -0.05572 0.000001000.00000 130 D50 -0.00666 0.05140 0.000001000.00000 131 D51 -0.10418 0.11751 0.000001000.00000 132 D52 0.04993 -0.02497 0.000001000.00000 133 D53 -0.01170 0.03214 0.000001000.00000 134 D54 -0.10923 0.09825 0.000001000.00000 135 D55 0.04489 -0.04423 0.000001000.00000 136 D56 -0.00526 0.03175 0.000001000.00000 137 D57 -0.10278 0.09786 0.000001000.00000 138 D58 0.05134 -0.04462 0.000001000.00000 139 D59 -0.03630 -0.00025 0.000001000.00000 140 D60 -0.03916 -0.02166 0.000001000.00000 141 D61 -0.03413 -0.01897 0.000001000.00000 142 D62 -0.03392 0.01315 0.000001000.00000 143 D63 -0.03678 -0.00826 0.000001000.00000 144 D64 -0.03175 -0.00557 0.000001000.00000 145 D65 -0.04187 0.02164 0.000001000.00000 146 D66 -0.04473 0.00023 0.000001000.00000 147 D67 -0.03970 0.00291 0.000001000.00000 148 D68 0.03551 -0.01906 0.000001000.00000 149 D69 0.05533 -0.01385 0.000001000.00000 150 D70 0.13682 -0.12095 0.000001000.00000 151 D71 0.15664 -0.11573 0.000001000.00000 152 D72 -0.01963 0.02469 0.000001000.00000 153 D73 0.00019 0.02990 0.000001000.00000 154 D74 0.08092 -0.05605 0.000001000.00000 155 D75 0.08940 -0.03537 0.000001000.00000 156 D76 0.08817 -0.03435 0.000001000.00000 157 D77 0.15823 -0.11895 0.000001000.00000 158 D78 0.16670 -0.09827 0.000001000.00000 159 D79 0.16547 -0.09725 0.000001000.00000 160 D80 -0.00012 0.03036 0.000001000.00000 161 D81 0.00836 0.05104 0.000001000.00000 162 D82 0.00713 0.05206 0.000001000.00000 163 D83 -0.03953 0.03392 0.000001000.00000 164 D84 -0.06075 0.02908 0.000001000.00000 165 D85 -0.13873 0.12699 0.000001000.00000 166 D86 -0.15995 0.12215 0.000001000.00000 167 D87 0.02337 -0.02444 0.000001000.00000 168 D88 0.00215 -0.02928 0.000001000.00000 169 D89 0.00942 -0.04196 0.000001000.00000 170 D90 -0.03686 -0.02227 0.000001000.00000 171 D91 0.02964 -0.07166 0.000001000.00000 172 D92 -0.01664 -0.05198 0.000001000.00000 173 D93 0.01757 -0.05446 0.000001000.00000 174 D94 -0.02871 -0.03477 0.000001000.00000 175 D95 -0.01424 -0.00531 0.000001000.00000 176 D96 0.00382 0.00384 0.000001000.00000 177 D97 -0.03093 -0.01465 0.000001000.00000 178 D98 -0.01288 -0.00550 0.000001000.00000 RFO step: Lambda0=4.117845133D-05 Lambda=-1.35879823D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01269271 RMS(Int)= 0.00018162 Iteration 2 RMS(Cart)= 0.00021048 RMS(Int)= 0.00006184 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81144 0.00230 0.00000 0.00264 0.00271 2.81415 R2 2.66129 -0.00032 0.00000 -0.00064 -0.00066 2.66062 R3 2.30802 -0.00140 0.00000 -0.00180 -0.00180 2.30623 R4 2.66519 -0.00393 0.00000 -0.00391 -0.00384 2.66135 R5 4.07759 -0.00037 0.00000 -0.00010 -0.00006 4.07753 R6 5.23151 -0.00017 0.00000 -0.01761 -0.01769 5.21382 R7 2.06354 0.00037 0.00000 0.00156 0.00158 2.06512 R8 2.80689 0.00211 0.00000 0.00521 0.00518 2.81207 R9 4.11610 -0.00082 0.00000 -0.02238 -0.02239 4.09370 R10 2.06278 0.00065 0.00000 0.00226 0.00226 2.06505 R11 2.66375 -0.00030 0.00000 -0.00177 -0.00184 2.66191 R12 2.30842 -0.00228 0.00000 -0.00249 -0.00249 2.30593 R13 2.82242 -0.00405 0.00000 -0.00744 -0.00750 2.81493 R14 2.89143 -0.00742 0.00000 -0.01714 -0.01717 2.87427 R15 2.13087 -0.00157 0.00000 -0.00392 -0.00392 2.12695 R16 2.12353 -0.00087 0.00000 -0.00226 -0.00226 2.12127 R17 2.64319 -0.00862 0.00000 -0.01334 -0.01334 2.62985 R18 2.08515 -0.00115 0.00000 -0.00241 -0.00241 2.08274 R19 2.82417 -0.00426 0.00000 -0.00920 -0.00921 2.81496 R20 2.64808 -0.00986 0.00000 -0.01728 -0.01727 2.63081 R21 2.08535 -0.00137 0.00000 -0.00294 -0.00294 2.08242 R22 2.13088 -0.00134 0.00000 -0.00328 -0.00328 2.12760 R23 2.11943 -0.00007 0.00000 0.00035 0.00025 2.11968 R24 4.33991 0.00020 0.00000 -0.04130 -0.04115 4.29876 R25 2.65657 -0.00990 0.00000 -0.02131 -0.02130 2.63527 R26 2.08360 -0.00185 0.00000 -0.00440 -0.00440 2.07920 R27 2.08353 -0.00206 0.00000 -0.00458 -0.00458 2.07895 A1 1.90187 0.00110 0.00000 0.00222 0.00215 1.90402 A2 2.34826 0.00024 0.00000 0.00267 0.00257 2.35083 A3 2.03225 -0.00132 0.00000 -0.00394 -0.00405 2.02820 A4 1.86323 0.00012 0.00000 0.00276 0.00262 1.86585 A5 1.71688 0.00102 0.00000 0.01935 0.01934 1.73622 A6 2.51876 -0.00003 0.00000 0.01272 0.01248 2.53124 A7 2.11304 -0.00047 0.00000 -0.00701 -0.00681 2.10623 A8 1.88254 -0.00110 0.00000 -0.00367 -0.00376 1.87879 A9 1.74115 -0.00010 0.00000 0.00125 0.00115 1.74229 A10 2.20003 0.00042 0.00000 0.00119 0.00114 2.20117 A11 1.56047 -0.00003 0.00000 -0.00798 -0.00793 1.55254 A12 1.87350 -0.00060 0.00000 -0.00540 -0.00542 1.86808 A13 1.87639 -0.00130 0.00000 -0.00197 -0.00194 1.87445 A14 2.20372 0.00055 0.00000 0.00009 0.00007 2.20378 A15 1.71989 0.00095 0.00000 0.01982 0.01979 1.73968 A16 2.10539 0.00015 0.00000 -0.00088 -0.00091 2.10447 A17 1.55034 0.00024 0.00000 -0.00280 -0.00281 1.54753 A18 1.89681 0.00164 0.00000 0.00659 0.00643 1.90325 A19 2.35476 -0.00022 0.00000 -0.00218 -0.00217 2.35259 A20 2.03159 -0.00141 0.00000 -0.00429 -0.00428 2.02730 A21 1.88777 -0.00220 0.00000 -0.00431 -0.00447 1.88329 A22 1.98086 -0.00052 0.00000 -0.00016 -0.00023 1.98063 A23 1.88014 0.00049 0.00000 -0.00113 -0.00116 1.87898 A24 1.91589 0.00045 0.00000 0.00526 0.00531 1.92119 A25 1.91075 -0.00077 0.00000 -0.00691 -0.00688 1.90387 A26 1.91934 0.00022 0.00000 -0.00089 -0.00090 1.91844 A27 1.85205 0.00018 0.00000 0.00405 0.00403 1.85608 A28 1.63259 0.00130 0.00000 0.01421 0.01421 1.64680 A29 1.69188 -0.00026 0.00000 -0.00260 -0.00259 1.68929 A30 1.71954 -0.00090 0.00000 -0.00556 -0.00557 1.71397 A31 2.09942 -0.00058 0.00000 -0.00214 -0.00219 2.09724 A32 2.02855 0.00000 0.00000 -0.00025 -0.00023 2.02832 A33 2.09212 0.00052 0.00000 0.00020 0.00019 2.09231 A34 1.66888 0.00116 0.00000 -0.00119 -0.00121 1.66767 A35 1.69679 -0.00035 0.00000 -0.00556 -0.00551 1.69128 A36 1.70970 -0.00073 0.00000 -0.00222 -0.00225 1.70745 A37 2.08097 -0.00017 0.00000 0.00587 0.00580 2.08678 A38 2.02955 -0.00018 0.00000 0.00017 0.00023 2.02977 A39 2.09727 0.00033 0.00000 -0.00228 -0.00232 2.09495 A40 1.98426 -0.00059 0.00000 -0.00255 -0.00260 1.98166 A41 1.90676 -0.00052 0.00000 -0.00493 -0.00493 1.90182 A42 1.91552 0.00047 0.00000 0.00368 0.00364 1.91916 A43 1.87193 0.00021 0.00000 0.00086 0.00088 1.87281 A44 1.92126 0.00037 0.00000 0.00220 0.00224 1.92350 A45 1.85948 0.00008 0.00000 0.00077 0.00078 1.86026 A46 1.34325 -0.00011 0.00000 0.00367 0.00370 1.34695 A47 1.71714 -0.00001 0.00000 0.00358 0.00359 1.72073 A48 2.06553 0.00090 0.00000 -0.00109 -0.00110 2.06443 A49 2.10364 -0.00011 0.00000 0.00292 0.00292 2.10656 A50 2.10058 -0.00072 0.00000 -0.00132 -0.00132 2.09926 A51 2.05934 0.00123 0.00000 0.00234 0.00234 2.06168 A52 2.10742 -0.00033 0.00000 0.00110 0.00108 2.10850 A53 2.10239 -0.00080 0.00000 -0.00210 -0.00212 2.10027 D1 0.02931 -0.00013 0.00000 -0.01290 -0.01292 0.01640 D2 -1.91841 0.00064 0.00000 -0.01710 -0.01711 -1.93552 D3 -2.34918 -0.00007 0.00000 -0.04659 -0.04685 -2.39603 D4 2.71744 0.00014 0.00000 -0.01821 -0.01818 2.69927 D5 -3.06598 -0.00076 0.00000 -0.04031 -0.04029 -3.10628 D6 1.26948 0.00001 0.00000 -0.04450 -0.04449 1.22499 D7 0.83871 -0.00070 0.00000 -0.07399 -0.07422 0.76449 D8 -0.37786 -0.00049 0.00000 -0.04561 -0.04555 -0.42341 D9 -0.05141 0.00067 0.00000 0.02840 0.02833 -0.02308 D10 3.05333 0.00120 0.00000 0.05037 0.05018 3.10352 D11 0.00342 -0.00036 0.00000 -0.00681 -0.00678 -0.00336 D12 -1.83216 -0.00065 0.00000 -0.02610 -0.02601 -1.85817 D13 2.67393 -0.00018 0.00000 -0.02081 -0.02073 2.65320 D14 1.83386 0.00039 0.00000 0.01461 0.01455 1.84841 D15 -0.00172 0.00010 0.00000 -0.00468 -0.00468 -0.00640 D16 -1.77881 0.00058 0.00000 0.00061 0.00059 -1.77821 D17 2.72354 -0.00040 0.00000 0.01682 0.01673 2.74026 D18 -0.88913 -0.00021 0.00000 0.00283 0.00277 -0.88636 D19 -2.65552 -0.00035 0.00000 0.00156 0.00149 -2.65403 D20 1.79209 -0.00064 0.00000 -0.01773 -0.01774 1.77435 D21 0.01500 -0.00016 0.00000 -0.01244 -0.01247 0.00253 D22 3.03279 0.00065 0.00000 0.01690 0.01671 3.04949 D23 0.93020 0.00065 0.00000 0.01217 0.01203 0.94224 D24 -1.19817 0.00057 0.00000 0.01641 0.01628 -1.18189 D25 1.10062 0.00042 0.00000 0.00718 0.00715 1.10776 D26 -1.00196 0.00043 0.00000 0.00244 0.00247 -0.99949 D27 -3.13034 0.00034 0.00000 0.00669 0.00672 -3.12362 D28 -1.13261 0.00024 0.00000 0.00996 0.00992 -1.12269 D29 3.04799 0.00025 0.00000 0.00523 0.00524 3.05324 D30 0.91962 0.00016 0.00000 0.00948 0.00949 0.92911 D31 1.17642 0.00038 0.00000 0.03282 0.03303 1.20945 D32 -1.22888 0.00039 0.00000 0.00034 0.00032 -1.22856 D33 -0.03499 0.00072 0.00000 0.02425 0.02429 -0.01070 D34 3.11468 0.00015 0.00000 0.00485 0.00488 3.11955 D35 1.91012 -0.00048 0.00000 0.02840 0.02841 1.93854 D36 -1.22340 -0.00105 0.00000 0.00900 0.00900 -1.21439 D37 -2.73732 0.00041 0.00000 0.03689 0.03687 -2.70045 D38 0.41235 -0.00016 0.00000 0.01749 0.01746 0.42980 D39 -1.11226 -0.00041 0.00000 0.00675 0.00676 -1.10550 D40 1.00138 -0.00081 0.00000 0.00674 0.00673 1.00810 D41 3.12552 -0.00054 0.00000 0.00498 0.00499 3.13051 D42 -3.05505 0.00023 0.00000 0.00530 0.00531 -3.04974 D43 -0.94141 -0.00016 0.00000 0.00529 0.00528 -0.93613 D44 1.18273 0.00010 0.00000 0.00353 0.00354 1.18627 D45 1.11955 -0.00002 0.00000 0.00534 0.00534 1.12489 D46 -3.05000 -0.00042 0.00000 0.00533 0.00531 -3.04469 D47 -0.92586 -0.00015 0.00000 0.00357 0.00357 -0.92229 D48 0.05339 -0.00087 0.00000 -0.03241 -0.03241 0.02097 D49 -3.09459 -0.00042 0.00000 -0.01708 -0.01707 -3.11166 D50 1.23514 0.00083 0.00000 -0.01182 -0.01185 1.22329 D51 -0.51287 0.00045 0.00000 -0.01701 -0.01703 -0.52989 D52 3.00322 0.00049 0.00000 -0.01081 -0.01083 2.99239 D53 -2.92966 -0.00013 0.00000 -0.02145 -0.02148 -2.95113 D54 1.60552 -0.00052 0.00000 -0.02664 -0.02666 1.57886 D55 -1.16158 -0.00047 0.00000 -0.02045 -0.02046 -1.18203 D56 -0.92041 0.00058 0.00000 -0.01454 -0.01455 -0.93496 D57 -2.66842 0.00019 0.00000 -0.01972 -0.01973 -2.68815 D58 0.84767 0.00024 0.00000 -0.01353 -0.01353 0.83414 D59 -0.06909 0.00029 0.00000 0.02269 0.02265 -0.04644 D60 2.02102 -0.00021 0.00000 0.01864 0.01863 2.03965 D61 -2.22932 -0.00014 0.00000 0.01883 0.01880 -2.21053 D62 -2.17025 0.00056 0.00000 0.02916 0.02913 -2.14112 D63 -0.08015 0.00007 0.00000 0.02511 0.02512 -0.05503 D64 1.95270 0.00014 0.00000 0.02530 0.02528 1.97798 D65 2.08457 0.00066 0.00000 0.02878 0.02874 2.11332 D66 -2.10851 0.00017 0.00000 0.02473 0.02473 -2.08378 D67 -0.07566 0.00024 0.00000 0.02492 0.02489 -0.05077 D68 -1.13595 -0.00124 0.00000 -0.00829 -0.00831 -1.14425 D69 1.83089 -0.00086 0.00000 -0.00519 -0.00518 1.82571 D70 0.57846 0.00001 0.00000 0.00640 0.00638 0.58484 D71 -2.73789 0.00039 0.00000 0.00951 0.00950 -2.72839 D72 -2.95121 -0.00016 0.00000 -0.00014 -0.00016 -2.95137 D73 0.01563 0.00022 0.00000 0.00297 0.00296 0.01859 D74 -1.15298 -0.00092 0.00000 -0.01284 -0.01286 -1.16584 D75 3.02046 -0.00003 0.00000 -0.00566 -0.00567 3.01479 D76 1.00414 -0.00044 0.00000 -0.00818 -0.00825 0.99589 D77 0.61893 -0.00067 0.00000 -0.01877 -0.01878 0.60014 D78 -1.49082 0.00021 0.00000 -0.01158 -0.01159 -1.50241 D79 2.77604 -0.00019 0.00000 -0.01411 -0.01417 2.76187 D80 -2.92897 -0.00066 0.00000 -0.00973 -0.00973 -2.93870 D81 1.24446 0.00022 0.00000 -0.00255 -0.00253 1.24193 D82 -0.77186 -0.00018 0.00000 -0.00507 -0.00511 -0.77697 D83 1.15249 0.00121 0.00000 0.00324 0.00322 1.15571 D84 -1.81065 0.00071 0.00000 -0.00498 -0.00500 -1.81566 D85 -0.60335 0.00010 0.00000 0.00655 0.00659 -0.59676 D86 2.71669 -0.00040 0.00000 -0.00166 -0.00164 2.71505 D87 2.96054 0.00021 0.00000 -0.00351 -0.00351 2.95704 D88 -0.00260 -0.00029 0.00000 -0.01173 -0.01173 -0.01433 D89 1.46005 0.00023 0.00000 0.00327 0.00327 1.46333 D90 1.58222 0.00033 0.00000 0.00517 0.00522 1.58744 D91 -0.73658 0.00039 0.00000 0.00235 0.00241 -0.73418 D92 -0.61442 0.00048 0.00000 0.00426 0.00435 -0.61006 D93 -2.76074 -0.00009 0.00000 -0.00020 -0.00021 -2.76095 D94 -2.63857 0.00000 0.00000 0.00171 0.00174 -2.63684 D95 -0.00576 -0.00009 0.00000 -0.00187 -0.00186 -0.00762 D96 2.95792 0.00046 0.00000 0.00666 0.00666 2.96458 D97 -2.97292 -0.00053 0.00000 -0.00541 -0.00541 -2.97833 D98 -0.00924 0.00002 0.00000 0.00312 0.00311 -0.00612 Item Value Threshold Converged? Maximum Force 0.009904 0.000450 NO RMS Force 0.001611 0.000300 NO Maximum Displacement 0.072287 0.001800 NO RMS Displacement 0.012680 0.001200 NO Predicted change in Energy=-6.870078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.893766 0.142238 -0.448895 2 6 0 0.679652 1.001846 -0.517251 3 6 0 0.152941 1.071108 0.787035 4 6 0 1.037897 0.251570 1.658588 5 8 0 2.066618 -0.306208 0.874478 6 8 0 1.063561 -0.015944 2.848874 7 8 0 2.734798 -0.220942 -1.255212 8 6 0 -2.367615 0.684122 -0.161035 9 6 0 -1.634299 -0.152324 0.829672 10 6 0 -0.605235 -0.289348 -1.673841 11 6 0 -1.811132 0.579288 -1.572690 12 1 0 -3.441792 0.348026 -0.163028 13 1 0 -2.372878 1.756941 0.169265 14 1 0 -2.599153 0.137860 -2.244822 15 1 0 -1.586023 1.602832 -1.972519 16 6 0 -1.029836 -1.340566 0.430404 17 6 0 -0.495781 -1.410557 -0.855902 18 1 0 -0.048614 -0.243210 -2.623776 19 1 0 -1.902930 -0.001480 1.887873 20 1 0 0.132215 -2.264230 -1.151117 21 1 0 -0.831537 -2.141936 1.157773 22 1 0 -0.431419 1.894334 1.205340 23 1 0 0.579186 1.764118 -1.293838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489184 0.000000 3 C 2.328260 1.408326 0.000000 4 C 2.277268 2.329277 1.488084 0.000000 5 O 1.407942 2.360422 2.359408 1.408620 0.000000 6 O 3.404342 3.537525 2.502417 1.220247 2.233521 7 O 1.220403 2.502684 3.536404 3.404846 2.233678 8 C 4.305330 3.084425 2.720624 3.885311 4.659985 9 C 3.764138 2.915592 2.166294 2.826811 3.704385 10 C 2.816339 2.157735 2.912316 3.754672 3.692291 11 C 3.896176 2.737976 3.109304 4.320362 4.670083 12 H 5.347171 4.187989 3.787819 4.836859 5.643316 13 H 4.603654 3.218604 2.689195 4.014675 4.946012 14 H 4.838562 3.805461 4.199658 5.336447 5.629977 15 H 4.069852 2.759035 3.304825 4.679296 5.009153 16 C 3.394013 3.050786 2.709671 2.884243 3.294711 17 C 2.878674 2.704814 3.046103 3.381937 3.283244 18 H 2.941346 2.553034 3.660832 4.445667 4.088515 19 H 4.460497 3.668925 2.566884 2.960586 4.108179 20 H 3.063864 3.371754 3.857634 3.878654 3.417426 21 H 3.902065 3.869466 3.380872 3.078063 3.442303 22 H 3.348555 2.235695 1.092775 2.250110 3.345451 23 H 2.252230 1.092813 2.234274 3.348886 3.346685 6 7 8 9 10 6 O 0.000000 7 O 4.436055 0.000000 8 C 4.617642 5.296318 0.000000 9 C 3.372569 4.841535 1.489596 0.000000 10 C 4.828518 3.366861 2.518374 2.710226 0.000000 11 C 5.307390 4.626731 1.520998 2.517513 1.489613 12 H 5.431595 6.298163 1.125531 2.121989 3.276409 13 H 4.704523 5.659462 1.122526 2.151030 3.272445 14 H 6.275736 5.436828 2.166606 3.235377 2.117600 15 H 5.734681 4.744489 2.176325 3.306838 2.152091 16 C 3.462071 4.274030 2.497762 1.391657 2.390229 17 C 4.254628 3.465729 2.893836 2.391764 1.392162 18 H 5.589140 3.101749 3.507535 3.801179 1.101967 19 H 3.118301 5.606752 2.209979 1.102137 3.801669 20 H 4.682107 3.310483 3.990262 3.391791 2.171919 21 H 3.312259 4.715025 3.476405 2.170399 3.391362 22 H 2.930073 4.533613 2.660911 2.403509 3.617784 23 H 4.534899 2.930635 3.336656 3.616844 2.400829 11 12 13 14 15 11 C 0.000000 12 H 2.167875 0.000000 13 H 2.176427 1.799454 0.000000 14 H 1.125876 2.255676 2.915551 0.000000 15 H 1.121686 2.879700 2.286948 1.801866 0.000000 16 C 2.882472 3.003504 3.386223 3.435888 3.840179 17 C 2.490666 3.500238 3.821977 2.958186 3.393519 18 H 2.210827 4.233025 4.147757 2.606543 2.489102 19 H 3.510158 2.587749 2.503299 4.193245 4.192478 20 H 3.469858 4.535827 4.918202 3.798235 4.310592 21 H 3.977448 3.841595 4.307449 4.460895 4.938751 22 H 3.369036 3.650458 2.204902 4.437104 3.393653 23 H 2.682387 4.410478 3.294754 3.694716 2.274808 16 17 18 19 20 16 C 0.000000 17 C 1.394523 0.000000 18 H 3.390428 2.165187 0.000000 19 H 2.163253 3.390261 4.883840 0.000000 20 H 2.169038 1.100131 2.507178 4.300851 0.000000 21 H 1.100264 2.168532 4.303282 2.502495 2.504945 22 H 3.379824 3.895532 4.402018 2.495056 4.812923 23 H 3.898850 3.380223 2.488420 4.404716 4.055581 21 22 23 21 H 0.000000 22 H 4.056332 0.000000 23 H 4.822634 2.698920 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 1.462792 -1.137959 -0.242459 2 6 0 0.276548 -0.704272 -1.031390 3 6 0 0.278473 0.704052 -1.033140 4 6 0 1.461573 1.139309 -0.242431 5 8 0 2.141535 0.000613 0.232158 6 8 0 1.946081 2.218618 0.056476 7 8 0 1.952302 -2.217424 0.048260 8 6 0 -2.394121 0.753954 -0.526634 9 6 0 -1.305599 1.355609 0.293139 10 6 0 -1.292404 -1.354577 0.299516 11 6 0 -2.407475 -0.766638 -0.494139 12 1 0 -3.373948 1.139154 -0.128663 13 1 0 -2.320941 1.113165 -1.587614 14 1 0 -3.370894 -1.114210 -0.026575 15 1 0 -2.394562 -1.172100 -1.539899 16 6 0 -0.845500 0.702117 1.432422 17 6 0 -0.833816 -0.692355 1.434978 18 1 0 -1.137958 -2.440585 0.194323 19 1 0 -1.161340 2.443195 0.188013 20 1 0 -0.327212 -1.242305 2.241945 21 1 0 -0.352792 1.262509 2.240989 22 1 0 -0.139995 1.350100 -1.808810 23 1 0 -0.142534 -1.348819 -1.808029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2594032 0.8608996 0.6530694 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 468.9667623886 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000569 0.000848 0.000592 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514176820923E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000590296 0.000640999 -0.000701905 2 6 -0.000516199 -0.000106014 0.000088948 3 6 -0.000656990 0.000023107 0.000016620 4 6 0.000000961 0.000000662 0.000375076 5 8 0.000549445 0.000008056 0.000263580 6 8 -0.000148131 -0.000243949 0.000970572 7 8 0.000210231 -0.000534085 -0.000644284 8 6 -0.000712303 0.000562877 0.000632702 9 6 -0.000744918 0.001163093 0.001286057 10 6 0.000300971 0.000592057 -0.001774902 11 6 0.000042243 0.000600726 -0.000892272 12 1 -0.000324290 -0.000262511 0.000108035 13 1 -0.000173006 0.000127379 0.000166958 14 1 -0.000159070 0.000093504 -0.000503522 15 1 0.000240301 0.000317758 -0.000147869 16 6 -0.000405135 -0.001147103 0.002410385 17 6 0.001364707 -0.001399227 -0.001687796 18 1 0.000199808 -0.000006041 -0.000307703 19 1 0.000011437 0.000195334 0.000266814 20 1 0.000253829 -0.000354982 -0.000237799 21 1 0.000008698 -0.000308572 0.000384514 22 1 0.000135315 0.000077744 0.000033711 23 1 -0.000068202 -0.000040815 -0.000105918 ------------------------------------------------------------------- Cartesian Forces: Max 0.002410385 RMS 0.000651093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003226985 RMS 0.000432786 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 10 11 12 13 14 15 16 17 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05169 -0.00362 0.00278 0.00881 0.01291 Eigenvalues --- 0.01347 0.01680 0.01908 0.02071 0.02232 Eigenvalues --- 0.02981 0.03042 0.03297 0.03379 0.03531 Eigenvalues --- 0.03922 0.03985 0.04175 0.04747 0.05196 Eigenvalues --- 0.05329 0.05420 0.06291 0.06736 0.07100 Eigenvalues --- 0.07407 0.07456 0.08548 0.08762 0.09044 Eigenvalues --- 0.10295 0.10711 0.12355 0.13730 0.15646 Eigenvalues --- 0.15837 0.17850 0.21758 0.24935 0.24983 Eigenvalues --- 0.26083 0.28218 0.28904 0.29427 0.30601 Eigenvalues --- 0.31245 0.31308 0.31440 0.31472 0.32679 Eigenvalues --- 0.32716 0.32995 0.33291 0.34046 0.34093 Eigenvalues --- 0.34916 0.37739 0.39257 0.42009 0.47849 Eigenvalues --- 0.52568 0.96240 1.016271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R5 D13 D16 D8 1 0.52831 0.51813 0.15180 0.13812 0.13370 D37 D19 D85 D86 D71 1 -0.13346 -0.13237 0.12561 0.12459 -0.12278 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00594 0.02073 -0.00010 -0.05169 2 R2 -0.00128 0.00882 -0.00102 -0.00362 3 R3 0.00048 -0.00156 -0.00029 0.00278 4 R4 0.05541 -0.11368 0.00015 0.00881 5 R5 -0.33278 0.51813 -0.00001 0.01291 6 R6 0.13210 0.06505 0.00013 0.01347 7 R7 0.00288 -0.00472 0.00001 0.01680 8 R8 0.00583 0.02101 0.00002 0.01908 9 R9 -0.37699 0.52831 -0.00002 0.02071 10 R10 0.01111 -0.00246 0.00001 0.02232 11 R11 -0.00167 0.00948 -0.00002 0.02981 12 R12 0.00051 -0.00159 -0.00002 0.03042 13 R13 0.02300 -0.01156 -0.00011 0.03297 14 R14 0.00798 -0.01362 -0.00001 0.03379 15 R15 -0.00240 -0.00008 0.00005 0.03531 16 R16 -0.00136 -0.00128 0.00009 0.03922 17 R17 0.05035 -0.12029 0.00018 0.03985 18 R18 0.00636 -0.00414 -0.00004 0.04175 19 R19 0.02046 -0.02002 0.00007 0.04747 20 R20 0.04953 -0.11774 0.00011 0.05196 21 R21 0.00639 -0.00432 -0.00006 0.05329 22 R22 -0.00201 -0.00136 0.00009 0.05420 23 R23 0.01146 0.00282 -0.00006 0.06291 24 R24 0.15702 -0.04573 0.00007 0.06736 25 R25 -0.03022 0.09017 -0.00004 0.07100 26 R26 -0.00236 -0.00214 0.00001 0.07407 27 R27 -0.00232 -0.00295 0.00003 0.07456 28 A1 0.00578 -0.00891 0.00004 0.08548 29 A2 -0.00423 0.00694 0.00017 0.08762 30 A3 -0.00160 0.00177 0.00000 0.09044 31 A4 -0.00971 0.01796 -0.00007 0.10295 32 A5 0.09944 -0.01005 -0.00027 0.10711 33 A6 0.07315 -0.04639 -0.00008 0.12355 34 A7 -0.01895 0.00954 0.00011 0.13730 35 A8 0.02116 -0.02423 -0.00002 0.15646 36 A9 0.01483 -0.00073 -0.00022 0.15837 37 A10 -0.05536 0.03768 0.00007 0.17850 38 A11 0.05224 -0.09109 0.00049 0.21758 39 A12 -0.00869 0.01574 -0.00033 0.24935 40 A13 0.00353 -0.01172 -0.00015 0.24983 41 A14 -0.04779 0.03480 0.00006 0.26083 42 A15 0.10370 -0.02123 0.00033 0.28218 43 A16 -0.02317 0.01782 -0.00017 0.28904 44 A17 0.05819 -0.09997 -0.00008 0.29427 45 A18 0.00528 -0.00785 -0.00041 0.30601 46 A19 -0.00408 0.00554 0.00034 0.31245 47 A20 -0.00125 0.00269 0.00016 0.31308 48 A21 0.00750 -0.01637 -0.00008 0.31440 49 A22 -0.00786 0.01328 0.00030 0.31472 50 A23 0.00325 -0.00694 -0.00003 0.32679 51 A24 -0.00325 0.00911 0.00010 0.32716 52 A25 -0.00096 -0.01837 -0.00030 0.32995 53 A26 0.00474 0.00333 -0.00013 0.33291 54 A27 0.00487 -0.00197 0.00004 0.34046 55 A28 0.06346 -0.08572 0.00022 0.34093 56 A29 0.05630 -0.01674 0.00126 0.34916 57 A30 0.02266 -0.02823 -0.00002 0.37739 58 A31 -0.03976 0.02925 -0.00001 0.39257 59 A32 0.00049 0.00692 -0.00036 0.42009 60 A33 -0.01543 0.01346 0.00502 0.47849 61 A34 0.07449 -0.07292 0.00143 0.52568 62 A35 0.03675 -0.01894 -0.00013 0.96240 63 A36 0.03889 -0.04013 0.00135 1.01627 64 A37 -0.03889 0.03023 0.000001000.00000 65 A38 -0.00458 0.00342 0.000001000.00000 66 A39 -0.01642 0.01876 0.000001000.00000 67 A40 -0.02697 0.02045 0.000001000.00000 68 A41 0.00114 -0.01768 0.000001000.00000 69 A42 0.01832 0.00488 0.000001000.00000 70 A43 0.01134 -0.01674 0.000001000.00000 71 A44 0.00210 -0.00062 0.000001000.00000 72 A45 -0.00496 0.00821 0.000001000.00000 73 A46 -0.10843 0.09699 0.000001000.00000 74 A47 -0.10252 0.07667 0.000001000.00000 75 A48 -0.01695 0.01852 0.000001000.00000 76 A49 -0.00550 0.00983 0.000001000.00000 77 A50 0.02522 -0.02811 0.000001000.00000 78 A51 -0.01729 0.01747 0.000001000.00000 79 A52 -0.00486 0.01107 0.000001000.00000 80 A53 0.02505 -0.02797 0.000001000.00000 81 D1 -0.00321 -0.01662 0.000001000.00000 82 D2 -0.06251 0.00829 0.000001000.00000 83 D3 -0.16949 0.03609 0.000001000.00000 84 D4 -0.18068 0.12004 0.000001000.00000 85 D5 0.00046 -0.00296 0.000001000.00000 86 D6 -0.05885 0.02195 0.000001000.00000 87 D7 -0.16583 0.04975 0.000001000.00000 88 D8 -0.17701 0.13370 0.000001000.00000 89 D9 0.00623 0.02331 0.000001000.00000 90 D10 0.00327 0.01258 0.000001000.00000 91 D11 -0.00113 0.00388 0.000001000.00000 92 D12 -0.11569 0.02604 0.000001000.00000 93 D13 -0.17330 0.15180 0.000001000.00000 94 D14 0.11541 -0.00980 0.000001000.00000 95 D15 0.00085 0.01235 0.000001000.00000 96 D16 -0.05676 0.13812 0.000001000.00000 97 D17 0.12000 -0.04875 0.000001000.00000 98 D18 -0.05217 0.09917 0.000001000.00000 99 D19 0.17539 -0.13237 0.000001000.00000 100 D20 0.06083 -0.11021 0.000001000.00000 101 D21 0.00322 0.01555 0.000001000.00000 102 D22 0.02295 0.01544 0.000001000.00000 103 D23 0.04118 0.00247 0.000001000.00000 104 D24 0.04064 -0.00334 0.000001000.00000 105 D25 -0.01326 0.00725 0.000001000.00000 106 D26 0.00497 -0.00573 0.000001000.00000 107 D27 0.00443 -0.01154 0.000001000.00000 108 D28 0.02112 0.00761 0.000001000.00000 109 D29 0.03935 -0.00536 0.000001000.00000 110 D30 0.03881 -0.01117 0.000001000.00000 111 D31 0.17464 -0.03308 0.000001000.00000 112 D32 0.02142 0.01223 0.000001000.00000 113 D33 0.00514 0.01004 0.000001000.00000 114 D34 -0.00076 0.05419 0.000001000.00000 115 D35 0.04756 -0.00636 0.000001000.00000 116 D36 0.04165 0.03779 0.000001000.00000 117 D37 0.17406 -0.13346 0.000001000.00000 118 D38 0.16816 -0.08931 0.000001000.00000 119 D39 0.01198 -0.02825 0.000001000.00000 120 D40 -0.00779 -0.01696 0.000001000.00000 121 D41 -0.00494 -0.01353 0.000001000.00000 122 D42 -0.02145 -0.03328 0.000001000.00000 123 D43 -0.04121 -0.02200 0.000001000.00000 124 D44 -0.03836 -0.01857 0.000001000.00000 125 D45 -0.01636 -0.03137 0.000001000.00000 126 D46 -0.03612 -0.02008 0.000001000.00000 127 D47 -0.03327 -0.01665 0.000001000.00000 128 D48 -0.00699 -0.02075 0.000001000.00000 129 D49 -0.00229 -0.05570 0.000001000.00000 130 D50 -0.00716 0.05574 0.000001000.00000 131 D51 -0.10415 0.12181 0.000001000.00000 132 D52 0.05134 -0.01926 0.000001000.00000 133 D53 -0.01105 0.03615 0.000001000.00000 134 D54 -0.10805 0.10221 0.000001000.00000 135 D55 0.04745 -0.03886 0.000001000.00000 136 D56 -0.00517 0.03474 0.000001000.00000 137 D57 -0.10216 0.10080 0.000001000.00000 138 D58 0.05333 -0.04027 0.000001000.00000 139 D59 -0.03720 -0.00628 0.000001000.00000 140 D60 -0.03937 -0.02663 0.000001000.00000 141 D61 -0.03434 -0.02418 0.000001000.00000 142 D62 -0.03554 0.00679 0.000001000.00000 143 D63 -0.03771 -0.01356 0.000001000.00000 144 D64 -0.03268 -0.01112 0.000001000.00000 145 D65 -0.04353 0.01784 0.000001000.00000 146 D66 -0.04570 -0.00251 0.000001000.00000 147 D67 -0.04067 -0.00007 0.000001000.00000 148 D68 0.03659 -0.01684 0.000001000.00000 149 D69 0.05732 -0.01804 0.000001000.00000 150 D70 0.13695 -0.12159 0.000001000.00000 151 D71 0.15768 -0.12278 0.000001000.00000 152 D72 -0.02106 0.02340 0.000001000.00000 153 D73 -0.00033 0.02221 0.000001000.00000 154 D74 0.08070 -0.05523 0.000001000.00000 155 D75 0.08813 -0.03417 0.000001000.00000 156 D76 0.08659 -0.03425 0.000001000.00000 157 D77 0.15995 -0.11455 0.000001000.00000 158 D78 0.16738 -0.09349 0.000001000.00000 159 D79 0.16584 -0.09357 0.000001000.00000 160 D80 -0.00151 0.02780 0.000001000.00000 161 D81 0.00592 0.04885 0.000001000.00000 162 D82 0.00438 0.04878 0.000001000.00000 163 D83 -0.03989 0.03568 0.000001000.00000 164 D84 -0.06154 0.03466 0.000001000.00000 165 D85 -0.14036 0.12561 0.000001000.00000 166 D86 -0.16201 0.12459 0.000001000.00000 167 D87 0.02475 -0.01874 0.000001000.00000 168 D88 0.00309 -0.01976 0.000001000.00000 169 D89 0.01018 -0.04056 0.000001000.00000 170 D90 -0.03619 -0.02177 0.000001000.00000 171 D91 0.03014 -0.06986 0.000001000.00000 172 D92 -0.01623 -0.05106 0.000001000.00000 173 D93 0.01842 -0.05432 0.000001000.00000 174 D94 -0.02795 -0.03552 0.000001000.00000 175 D95 -0.01391 -0.00548 0.000001000.00000 176 D96 0.00463 -0.00054 0.000001000.00000 177 D97 -0.03144 -0.00813 0.000001000.00000 178 D98 -0.01290 -0.00319 0.000001000.00000 RFO step: Lambda0=2.040388833D-07 Lambda=-3.89268551D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04529410 RMS(Int)= 0.00198239 Iteration 2 RMS(Cart)= 0.00210815 RMS(Int)= 0.00071512 Iteration 3 RMS(Cart)= 0.00000797 RMS(Int)= 0.00071508 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81415 0.00053 0.00000 0.00630 0.00681 2.82096 R2 2.66062 0.00095 0.00000 0.01261 0.01214 2.67276 R3 2.30623 0.00073 0.00000 0.00244 0.00244 2.30867 R4 2.66135 0.00116 0.00000 0.00056 0.00157 2.66292 R5 4.07753 0.00032 0.00000 0.07253 0.07330 4.15083 R6 5.21382 0.00021 0.00000 -0.10077 -0.10224 5.11158 R7 2.06512 0.00003 0.00000 0.00170 0.00210 2.06722 R8 2.81207 0.00075 0.00000 0.01720 0.01718 2.82925 R9 4.09370 0.00022 0.00000 -0.00035 -0.00045 4.09325 R10 2.06505 0.00000 0.00000 0.00197 0.00197 2.06701 R11 2.66191 0.00086 0.00000 0.00631 0.00544 2.66735 R12 2.30593 0.00100 0.00000 0.00377 0.00377 2.30971 R13 2.81493 0.00100 0.00000 0.01441 0.01386 2.82878 R14 2.87427 0.00198 0.00000 0.02642 0.02609 2.90036 R15 2.12695 0.00039 0.00000 0.00599 0.00599 2.13294 R16 2.12127 0.00017 0.00000 0.00101 0.00101 2.12228 R17 2.62985 0.00182 0.00000 0.01539 0.01527 2.64512 R18 2.08274 0.00028 0.00000 0.00357 0.00357 2.08630 R19 2.81496 0.00113 0.00000 0.01250 0.01223 2.82719 R20 2.63081 0.00190 0.00000 0.01464 0.01489 2.64570 R21 2.08242 0.00037 0.00000 0.00437 0.00437 2.08679 R22 2.12760 0.00038 0.00000 0.00486 0.00486 2.13245 R23 2.11968 0.00004 0.00000 0.00581 0.00468 2.12436 R24 4.29876 -0.00011 0.00000 -0.19921 -0.19716 4.10160 R25 2.63527 0.00323 0.00000 0.03926 0.03941 2.67467 R26 2.07920 0.00048 0.00000 0.00519 0.00519 2.08439 R27 2.07895 0.00048 0.00000 0.00611 0.00611 2.08505 A1 1.90402 -0.00025 0.00000 -0.00507 -0.00542 1.89860 A2 2.35083 0.00002 0.00000 0.00539 0.00494 2.35577 A3 2.02820 0.00023 0.00000 0.00049 0.00008 2.02828 A4 1.86585 0.00009 0.00000 0.00808 0.00653 1.87238 A5 1.73622 -0.00017 0.00000 0.05209 0.05153 1.78775 A6 2.53124 0.00003 0.00000 0.04612 0.04342 2.57466 A7 2.10623 -0.00003 0.00000 -0.01108 -0.00849 2.09774 A8 1.87879 0.00030 0.00000 0.00136 0.00081 1.87959 A9 1.74229 0.00001 0.00000 -0.00170 -0.00270 1.73959 A10 2.20117 -0.00006 0.00000 -0.00065 -0.00148 2.19969 A11 1.55254 -0.00013 0.00000 -0.03994 -0.03965 1.51289 A12 1.86808 0.00011 0.00000 -0.00298 -0.00327 1.86480 A13 1.87445 0.00032 0.00000 0.00755 0.00747 1.88192 A14 2.20378 -0.00016 0.00000 -0.00551 -0.00607 2.19771 A15 1.73968 -0.00012 0.00000 0.06095 0.06016 1.79984 A16 2.10447 0.00000 0.00000 -0.01034 -0.01018 2.09429 A17 1.54753 -0.00010 0.00000 -0.02378 -0.02352 1.52401 A18 1.90325 -0.00034 0.00000 -0.00147 -0.00221 1.90104 A19 2.35259 0.00003 0.00000 -0.00306 -0.00269 2.34989 A20 2.02730 0.00031 0.00000 0.00458 0.00494 2.03225 A21 1.88329 0.00039 0.00000 0.00375 0.00199 1.88528 A22 1.98063 0.00019 0.00000 0.00936 0.00777 1.98840 A23 1.87898 -0.00012 0.00000 -0.01568 -0.01517 1.86382 A24 1.92119 -0.00015 0.00000 0.00041 0.00079 1.92198 A25 1.90387 0.00014 0.00000 -0.00333 -0.00287 1.90100 A26 1.91844 -0.00008 0.00000 0.00455 0.00499 1.92343 A27 1.85608 0.00001 0.00000 0.00390 0.00366 1.85974 A28 1.64680 -0.00021 0.00000 0.02962 0.02942 1.67622 A29 1.68929 -0.00005 0.00000 -0.01018 -0.00985 1.67944 A30 1.71397 0.00017 0.00000 -0.02096 -0.02096 1.69302 A31 2.09724 0.00012 0.00000 -0.01047 -0.01093 2.08631 A32 2.02832 0.00002 0.00000 0.00127 0.00176 2.03008 A33 2.09231 -0.00010 0.00000 0.00984 0.00982 2.10213 A34 1.66767 -0.00031 0.00000 -0.03329 -0.03331 1.63436 A35 1.69128 -0.00003 0.00000 -0.01994 -0.01939 1.67189 A36 1.70745 0.00019 0.00000 -0.00666 -0.00664 1.70081 A37 2.08678 0.00011 0.00000 0.01787 0.01617 2.10294 A38 2.02977 0.00005 0.00000 0.00467 0.00486 2.03463 A39 2.09495 -0.00010 0.00000 0.00144 0.00085 2.09580 A40 1.98166 0.00016 0.00000 0.00085 -0.00046 1.98120 A41 1.90182 0.00015 0.00000 0.00220 0.00249 1.90431 A42 1.91916 -0.00014 0.00000 0.00512 0.00506 1.92422 A43 1.87281 -0.00008 0.00000 0.00182 0.00237 1.87518 A44 1.92350 -0.00006 0.00000 0.00064 0.00143 1.92493 A45 1.86026 -0.00003 0.00000 -0.01158 -0.01178 1.84848 A46 1.34695 0.00004 0.00000 0.04155 0.04198 1.38894 A47 1.72073 0.00000 0.00000 0.03896 0.03859 1.75932 A48 2.06443 -0.00025 0.00000 -0.00465 -0.00502 2.05942 A49 2.10656 0.00002 0.00000 0.00316 0.00337 2.10993 A50 2.09926 0.00022 0.00000 0.00205 0.00223 2.10149 A51 2.06168 -0.00030 0.00000 0.00622 0.00622 2.06791 A52 2.10850 0.00005 0.00000 -0.00304 -0.00309 2.10541 A53 2.10027 0.00024 0.00000 -0.00242 -0.00237 2.09790 D1 0.01640 -0.00001 0.00000 -0.05673 -0.05673 -0.04034 D2 -1.93552 -0.00029 0.00000 -0.08119 -0.08112 -2.01664 D3 -2.39603 -0.00032 0.00000 -0.16707 -0.16992 -2.56595 D4 2.69927 -0.00003 0.00000 -0.06328 -0.06323 2.63603 D5 -3.10628 -0.00003 0.00000 -0.11394 -0.11342 3.06349 D6 1.22499 -0.00031 0.00000 -0.13840 -0.13780 1.08719 D7 0.76449 -0.00034 0.00000 -0.22427 -0.22661 0.53788 D8 -0.42341 -0.00005 0.00000 -0.12048 -0.11992 -0.54333 D9 -0.02308 -0.00001 0.00000 0.09058 0.09036 0.06728 D10 3.10352 0.00001 0.00000 0.13598 0.13513 -3.04454 D11 -0.00336 0.00002 0.00000 0.00148 0.00188 -0.00147 D12 -1.85817 -0.00003 0.00000 -0.06897 -0.06799 -1.92616 D13 2.65320 -0.00007 0.00000 -0.04098 -0.04011 2.61309 D14 1.84841 -0.00001 0.00000 0.06408 0.06342 1.91183 D15 -0.00640 -0.00006 0.00000 -0.00638 -0.00646 -0.01285 D16 -1.77821 -0.00010 0.00000 0.02161 0.02142 -1.75679 D17 2.74026 0.00018 0.00000 0.08125 0.07966 2.81992 D18 -0.88636 0.00009 0.00000 0.03878 0.03766 -0.84871 D19 -2.65403 0.00002 0.00000 0.01183 0.01105 -2.64298 D20 1.77435 -0.00002 0.00000 -0.05863 -0.05883 1.71552 D21 0.00253 -0.00006 0.00000 -0.03064 -0.03095 -0.02841 D22 3.04949 -0.00001 0.00000 0.04394 0.04217 3.09166 D23 0.94224 -0.00005 0.00000 0.03594 0.03473 0.97696 D24 -1.18189 0.00002 0.00000 0.04067 0.03964 -1.14226 D25 1.10776 -0.00012 0.00000 0.01354 0.01292 1.12069 D26 -0.99949 -0.00017 0.00000 0.00554 0.00548 -0.99401 D27 -3.12362 -0.00010 0.00000 0.01027 0.01039 -3.11323 D28 -1.12269 -0.00007 0.00000 0.02945 0.02909 -1.09361 D29 3.05324 -0.00012 0.00000 0.02144 0.02165 3.07488 D30 0.92911 -0.00004 0.00000 0.02618 0.02656 0.95566 D31 1.20945 0.00015 0.00000 0.08486 0.08723 1.29668 D32 -1.22856 -0.00016 0.00000 -0.02225 -0.02240 -1.25096 D33 -0.01070 -0.00002 0.00000 0.05412 0.05365 0.04295 D34 3.11955 -0.00008 0.00000 0.06038 0.06032 -3.10332 D35 1.93854 0.00031 0.00000 0.08566 0.08565 2.02419 D36 -1.21439 0.00025 0.00000 0.09192 0.09232 -1.12208 D37 -2.70045 0.00012 0.00000 0.09222 0.09145 -2.60900 D38 0.42980 0.00006 0.00000 0.09848 0.09811 0.52792 D39 -1.10550 0.00020 0.00000 0.02123 0.02194 -1.08356 D40 1.00810 0.00027 0.00000 0.01439 0.01457 1.02267 D41 3.13051 0.00019 0.00000 0.01732 0.01793 -3.13475 D42 -3.04974 0.00002 0.00000 -0.00242 -0.00258 -3.05231 D43 -0.93613 0.00010 0.00000 -0.00925 -0.00994 -0.94608 D44 1.18627 0.00002 0.00000 -0.00632 -0.00659 1.17969 D45 1.12489 0.00005 0.00000 0.00794 0.00817 1.13306 D46 -3.04469 0.00012 0.00000 0.00110 0.00080 -3.04389 D47 -0.92229 0.00004 0.00000 0.00403 0.00416 -0.91813 D48 0.02097 0.00002 0.00000 -0.08956 -0.08925 -0.06828 D49 -3.11166 0.00006 0.00000 -0.09446 -0.09450 3.07703 D50 1.22329 -0.00032 0.00000 -0.06675 -0.06683 1.15646 D51 -0.52989 -0.00015 0.00000 -0.07081 -0.07080 -0.60070 D52 2.99239 -0.00023 0.00000 -0.07486 -0.07489 2.91750 D53 -2.95113 -0.00010 0.00000 -0.07596 -0.07613 -3.02726 D54 1.57886 0.00007 0.00000 -0.08002 -0.08010 1.49877 D55 -1.18203 -0.00001 0.00000 -0.08407 -0.08418 -1.26622 D56 -0.93496 -0.00023 0.00000 -0.07984 -0.07976 -1.01472 D57 -2.68815 -0.00006 0.00000 -0.08390 -0.08373 -2.77188 D58 0.83414 -0.00014 0.00000 -0.08795 -0.08782 0.74632 D59 -0.04644 0.00009 0.00000 0.10714 0.10721 0.06077 D60 2.03965 0.00019 0.00000 0.11152 0.11165 2.15131 D61 -2.21053 0.00016 0.00000 0.10174 0.10175 -2.10878 D62 -2.14112 0.00002 0.00000 0.12330 0.12344 -2.01768 D63 -0.05503 0.00012 0.00000 0.12768 0.12788 0.07286 D64 1.97798 0.00008 0.00000 0.11790 0.11798 2.09596 D65 2.11332 -0.00003 0.00000 0.11795 0.11786 2.23118 D66 -2.08378 0.00007 0.00000 0.12233 0.12231 -1.96147 D67 -0.05077 0.00004 0.00000 0.11255 0.11240 0.06163 D68 -1.14425 0.00020 0.00000 -0.01960 -0.01970 -1.16396 D69 1.82571 0.00017 0.00000 -0.01572 -0.01560 1.81011 D70 0.58484 -0.00006 0.00000 0.00682 0.00652 0.59135 D71 -2.72839 -0.00008 0.00000 0.01069 0.01062 -2.71776 D72 -2.95137 0.00005 0.00000 0.00893 0.00877 -2.94260 D73 0.01859 0.00003 0.00000 0.01281 0.01288 0.03147 D74 -1.16584 0.00020 0.00000 -0.05739 -0.05701 -1.22285 D75 3.01479 -0.00003 0.00000 -0.06193 -0.06149 2.95330 D76 0.99589 0.00008 0.00000 -0.04954 -0.04958 0.94631 D77 0.60014 -0.00001 0.00000 -0.09680 -0.09674 0.50340 D78 -1.50241 -0.00023 0.00000 -0.10134 -0.10122 -1.60364 D79 2.76187 -0.00012 0.00000 -0.08895 -0.08931 2.67256 D80 -2.93870 0.00013 0.00000 -0.03332 -0.03298 -2.97168 D81 1.24193 -0.00010 0.00000 -0.03786 -0.03746 1.20447 D82 -0.77697 0.00002 0.00000 -0.02547 -0.02555 -0.80252 D83 1.15571 -0.00027 0.00000 -0.01150 -0.01144 1.14428 D84 -1.81566 -0.00022 0.00000 -0.01627 -0.01637 -1.83203 D85 -0.59676 0.00009 0.00000 0.03539 0.03602 -0.56074 D86 2.71505 0.00014 0.00000 0.03062 0.03108 2.74613 D87 2.95704 -0.00009 0.00000 -0.03141 -0.03105 2.92598 D88 -0.01433 -0.00004 0.00000 -0.03619 -0.03599 -0.05033 D89 1.46333 -0.00004 0.00000 0.00631 0.00611 1.46944 D90 1.58744 0.00000 0.00000 0.02371 0.02439 1.61183 D91 -0.73418 -0.00010 0.00000 0.00108 0.00202 -0.73216 D92 -0.61006 -0.00007 0.00000 0.01849 0.02030 -0.58977 D93 -2.76095 0.00004 0.00000 0.00504 0.00502 -2.75593 D94 -2.63684 0.00008 0.00000 0.02245 0.02330 -2.61354 D95 -0.00762 0.00003 0.00000 0.00650 0.00674 -0.00088 D96 2.96458 -0.00005 0.00000 0.01118 0.01158 2.97616 D97 -2.97833 0.00008 0.00000 0.00253 0.00253 -2.97580 D98 -0.00612 0.00000 0.00000 0.00721 0.00737 0.00125 Item Value Threshold Converged? Maximum Force 0.003227 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.224711 0.001800 NO RMS Displacement 0.045359 0.001200 NO Predicted change in Energy=-1.824011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.942407 0.170719 -0.442594 2 6 0 0.686654 0.974884 -0.512026 3 6 0 0.159713 1.041721 0.793190 4 6 0 1.092055 0.273275 1.677362 5 8 0 2.179967 -0.187296 0.904930 6 8 0 1.105948 -0.017125 2.864526 7 8 0 2.745358 -0.249116 -1.262073 8 6 0 -2.399637 0.670083 -0.169409 9 6 0 -1.651519 -0.145362 0.838641 10 6 0 -0.635671 -0.314933 -1.700532 11 6 0 -1.803866 0.612270 -1.582682 12 1 0 -3.452824 0.265278 -0.199383 13 1 0 -2.476201 1.735980 0.175938 14 1 0 -2.594950 0.252786 -2.302647 15 1 0 -1.519235 1.643712 -1.927431 16 6 0 -1.054082 -1.348887 0.446390 17 6 0 -0.529647 -1.433688 -0.865504 18 1 0 -0.065167 -0.273239 -2.645110 19 1 0 -1.903850 0.034614 1.898266 20 1 0 0.084148 -2.300999 -1.162885 21 1 0 -0.852802 -2.146911 1.180747 22 1 0 -0.430729 1.865043 1.205445 23 1 0 0.556322 1.724730 -1.297784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492788 0.000000 3 C 2.337478 1.409156 0.000000 4 C 2.286445 2.334529 1.497175 0.000000 5 O 1.414366 2.363982 2.367361 1.411499 0.000000 6 O 3.416430 3.544148 2.511364 1.222245 2.241092 7 O 1.221695 2.509783 3.546255 3.412709 2.240399 8 C 4.379193 3.120173 2.759525 3.969878 4.781430 9 C 3.828547 2.923406 2.166054 2.899294 3.832289 10 C 2.909424 2.196524 2.948185 3.839427 3.838299 11 C 3.940727 2.735047 3.112047 4.373690 4.764288 12 H 5.401537 4.211479 3.826027 4.917129 5.757834 13 H 4.728289 3.325088 2.794823 4.138385 5.090218 14 H 4.904502 3.807450 4.218387 5.425394 5.769060 15 H 4.044429 2.704930 3.253157 4.657410 5.005891 16 C 3.475404 3.057553 2.703437 2.958480 3.466788 17 C 2.977251 2.721314 3.058453 3.465517 3.468420 18 H 3.013059 2.583233 3.688034 4.507949 4.201285 19 H 4.504647 3.661192 2.548283 3.013503 4.208743 20 H 3.175111 3.393823 3.873721 3.963555 3.624369 21 H 3.977416 3.870530 3.367902 3.144264 3.621305 22 H 3.349409 2.233973 1.093817 2.252843 3.334388 23 H 2.251118 1.093925 2.235167 3.353391 3.338265 6 7 8 9 10 6 O 0.000000 7 O 4.446381 0.000000 8 C 4.686804 5.339458 0.000000 9 C 3.424073 4.874043 1.496928 0.000000 10 C 4.895067 3.409976 2.534989 2.740092 0.000000 11 C 5.351711 4.641144 1.534805 2.541657 1.496086 12 H 5.499971 6.309625 1.128702 2.119155 3.244448 13 H 4.809747 5.768289 1.123060 2.158408 3.333907 14 H 6.361538 5.463844 2.182427 3.303979 2.126881 15 H 5.710763 4.712987 2.194015 3.296883 2.160661 16 C 3.505239 4.308606 2.503191 1.399738 2.419380 17 C 4.312186 3.505159 2.899528 2.412984 1.400044 18 H 5.638545 3.132479 3.531105 3.830063 1.104283 19 H 3.161521 5.628799 2.219213 1.104023 3.831685 20 H 4.741328 3.361859 3.997938 3.415468 2.179831 21 H 3.347805 4.745076 3.485839 2.182014 3.421266 22 H 2.942190 4.543770 2.682303 2.380462 3.638544 23 H 4.545434 2.947749 3.335147 3.596682 2.396514 11 12 13 14 15 11 C 0.000000 12 H 2.180133 0.000000 13 H 2.192602 1.804889 0.000000 14 H 1.128446 2.271524 2.890908 0.000000 15 H 1.124162 2.936834 2.312674 1.797950 0.000000 16 C 2.919836 2.962518 3.407634 3.535086 3.847991 17 C 2.514740 3.446035 3.862702 3.029034 3.402552 18 H 2.221700 4.212813 4.219995 2.606489 2.510792 19 H 3.529969 2.617758 2.487699 4.262967 4.168103 20 H 3.496850 4.474850 4.964377 3.872782 4.326212 21 H 4.019222 3.805723 4.326882 4.574676 4.947093 22 H 3.350910 3.696734 2.293577 4.426052 3.323965 23 H 2.624733 4.405648 3.371673 3.620343 2.170473 16 17 18 19 20 16 C 0.000000 17 C 1.415376 0.000000 18 H 3.419406 2.174713 0.000000 19 H 2.178102 3.418007 4.910987 0.000000 20 H 2.189030 1.103363 2.516167 4.333345 0.000000 21 H 1.103013 2.190950 4.332228 2.525587 2.528682 22 H 3.360666 3.896183 4.419577 2.449603 4.819750 23 H 3.883640 3.367758 2.488657 4.373063 4.055569 21 22 23 21 H 0.000000 22 H 4.034171 0.000000 23 H 4.808155 2.694460 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 1.496360 -1.152790 -0.251064 2 6 0 0.285069 -0.700941 -0.997404 3 6 0 0.292371 0.708190 -0.993338 4 6 0 1.513500 1.133558 -0.238726 5 8 0 2.239170 -0.015441 0.142765 6 8 0 1.986545 2.210798 0.092432 7 8 0 1.939507 -2.235325 0.101463 8 6 0 -2.428368 0.768795 -0.536301 9 6 0 -1.329009 1.376024 0.278241 10 6 0 -1.350597 -1.363796 0.310243 11 6 0 -2.413414 -0.765805 -0.556418 12 1 0 -3.401169 1.119403 -0.083862 13 1 0 -2.399750 1.170739 -1.584578 14 1 0 -3.407708 -1.149820 -0.185872 15 1 0 -2.312340 -1.140124 -1.611600 16 6 0 -0.889861 0.726581 1.437827 17 6 0 -0.901483 -0.688680 1.451575 18 1 0 -1.183729 -2.450648 0.208520 19 1 0 -1.164658 2.459927 0.147816 20 1 0 -0.421210 -1.239670 2.278108 21 1 0 -0.400595 1.288782 2.250961 22 1 0 -0.121306 1.354283 -1.772998 23 1 0 -0.156720 -1.339939 -1.767584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2513844 0.8334135 0.6346286 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 466.0188853300 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000280 0.004330 0.003210 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.497702921543E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004161594 -0.003372017 0.002341892 2 6 0.003337683 0.002000544 0.005383314 3 6 0.007815319 -0.000053541 -0.002652631 4 6 -0.000906512 0.000384905 -0.002042597 5 8 -0.004737516 0.000349713 -0.002174132 6 8 0.000673727 0.001772899 -0.005236010 7 8 -0.001452384 0.003429152 0.003365232 8 6 0.004863702 -0.003273584 -0.002985646 9 6 0.002568568 -0.008927479 -0.007972865 10 6 -0.002412215 -0.007702103 0.010943670 11 6 0.000463981 -0.004105211 0.005832071 12 1 0.001727592 0.000961038 -0.000507847 13 1 0.000957561 -0.001110213 -0.001051168 14 1 0.000981106 0.000043383 0.001947901 15 1 -0.000102228 -0.001422932 0.001481299 16 6 0.001405990 0.009261082 -0.011958320 17 6 -0.007172764 0.011107847 0.006420318 18 1 -0.001793589 -0.000485508 0.001581127 19 1 -0.000081214 -0.001185942 -0.001866936 20 1 -0.001446717 0.002288703 0.001235767 21 1 0.000080808 0.002031468 -0.002157842 22 1 -0.000654784 -0.000954236 -0.000258856 23 1 0.000045482 -0.001037968 0.000332259 ------------------------------------------------------------------- Cartesian Forces: Max 0.011958320 RMS 0.004097535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016749768 RMS 0.002692880 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 9 10 11 12 13 15 16 17 24 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04944 -0.00013 0.00177 0.00900 0.01053 Eigenvalues --- 0.01301 0.01674 0.01903 0.02061 0.02230 Eigenvalues --- 0.02937 0.03058 0.03211 0.03354 0.03506 Eigenvalues --- 0.03936 0.03985 0.04165 0.04668 0.05232 Eigenvalues --- 0.05336 0.05355 0.06293 0.06615 0.07138 Eigenvalues --- 0.07340 0.07440 0.08595 0.08792 0.09036 Eigenvalues --- 0.10252 0.10716 0.12691 0.13968 0.15668 Eigenvalues --- 0.15852 0.17856 0.21951 0.24965 0.25027 Eigenvalues --- 0.26126 0.28278 0.28736 0.29100 0.30511 Eigenvalues --- 0.31252 0.31309 0.31439 0.31481 0.32678 Eigenvalues --- 0.32715 0.32987 0.33230 0.34046 0.34097 Eigenvalues --- 0.35078 0.37831 0.39235 0.42189 0.50486 Eigenvalues --- 0.52972 0.96240 1.017311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R5 D13 D16 D19 1 0.53126 0.53082 0.14688 0.14133 -0.12822 D85 D86 D37 D77 D71 1 0.12804 0.12558 -0.12476 -0.11855 -0.11820 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00702 0.02268 0.00185 -0.04944 2 R2 -0.00511 0.01378 -0.00003 -0.00013 3 R3 0.00023 0.00047 0.00080 0.00177 4 R4 0.06116 -0.10819 0.00200 0.00900 5 R5 -0.34084 0.53082 0.00054 0.01053 6 R6 0.14578 0.06518 -0.00032 0.01301 7 R7 0.00210 -0.00490 0.00007 0.01674 8 R8 0.00456 0.02472 -0.00018 0.01903 9 R9 -0.37774 0.53126 0.00018 0.02061 10 R10 0.01094 -0.00394 0.00010 0.02230 11 R11 -0.00572 0.01364 -0.00026 0.02937 12 R12 0.00012 0.00147 0.00009 0.03058 13 R13 0.01788 0.00081 -0.00018 0.03211 14 R14 0.00296 0.00732 0.00021 0.03354 15 R15 -0.00302 0.00369 0.00006 0.03506 16 R16 -0.00146 0.00117 -0.00043 0.03936 17 R17 0.04847 -0.10037 -0.00015 0.03985 18 R18 0.00601 -0.00090 0.00028 0.04165 19 R19 0.01789 -0.00682 0.00000 0.04668 20 R20 0.04895 -0.09769 -0.00023 0.05232 21 R21 0.00596 -0.00105 -0.00004 0.05336 22 R22 -0.00251 0.00284 0.00058 0.05355 23 R23 0.00429 0.00455 0.00048 0.06293 24 R24 0.17952 -0.03789 -0.00034 0.06615 25 R25 -0.03380 0.11455 -0.00018 0.07138 26 R26 -0.00290 0.00215 -0.00023 0.07340 27 R27 -0.00295 0.00161 -0.00030 0.07440 28 A1 0.01024 -0.01173 -0.00049 0.08595 29 A2 -0.00664 0.00747 -0.00005 0.08792 30 A3 -0.00329 0.00432 -0.00092 0.09036 31 A4 -0.01519 0.01886 0.00035 0.10252 32 A5 0.09044 -0.00291 0.00081 0.10716 33 A6 0.06360 -0.04114 0.00030 0.12691 34 A7 -0.01489 0.00717 -0.00020 0.13968 35 A8 0.01950 -0.02415 0.00008 0.15668 36 A9 0.01119 -0.00074 0.00088 0.15852 37 A10 -0.05403 0.03814 -0.00058 0.17856 38 A11 0.05859 -0.09432 -0.00064 0.21951 39 A12 -0.00836 0.01590 0.00068 0.24965 40 A13 0.00376 -0.00619 0.00193 0.25027 41 A14 -0.04958 0.03712 0.00100 0.26126 42 A15 0.09297 -0.01884 -0.00224 0.28278 43 A16 -0.02654 0.01970 0.00060 0.28736 44 A17 0.06280 -0.10527 -0.00072 0.29100 45 A18 0.00737 -0.01086 0.00058 0.30511 46 A19 -0.00474 0.00528 -0.00133 0.31252 47 A20 -0.00265 0.00571 -0.00057 0.31309 48 A21 0.00621 -0.01441 -0.00002 0.31439 49 A22 -0.00823 0.01571 -0.00135 0.31481 50 A23 0.00418 -0.01067 -0.00003 0.32678 51 A24 -0.00293 0.00649 -0.00074 0.32715 52 A25 0.00028 -0.01543 0.00164 0.32987 53 A26 0.00305 0.00390 0.00031 0.33230 54 A27 0.00457 -0.00200 -0.00015 0.34046 55 A28 0.06139 -0.08617 -0.00080 0.34097 56 A29 0.05677 -0.01585 -0.00720 0.35078 57 A30 0.02526 -0.02830 -0.00109 0.37831 58 A31 -0.03912 0.02979 0.00028 0.39235 59 A32 -0.00046 0.00469 0.00470 0.42189 60 A33 -0.01510 0.01464 -0.02797 0.50486 61 A34 0.07787 -0.07469 -0.01827 0.52972 62 A35 0.03823 -0.01960 0.00043 0.96240 63 A36 0.03798 -0.04021 -0.00814 1.01731 64 A37 -0.03763 0.02763 0.000001000.00000 65 A38 -0.00040 0.00030 0.000001000.00000 66 A39 -0.01358 0.01687 0.000001000.00000 67 A40 -0.02256 0.01946 0.000001000.00000 68 A41 0.00045 -0.01549 0.000001000.00000 69 A42 0.01441 0.00552 0.000001000.00000 70 A43 0.00986 -0.01844 0.000001000.00000 71 A44 0.00084 -0.00042 0.000001000.00000 72 A45 -0.00177 0.00766 0.000001000.00000 73 A46 -0.11265 0.10200 0.000001000.00000 74 A47 -0.10440 0.07856 0.000001000.00000 75 A48 -0.01675 0.01668 0.000001000.00000 76 A49 -0.00587 0.01105 0.000001000.00000 77 A50 0.02532 -0.02739 0.000001000.00000 78 A51 -0.01692 0.01552 0.000001000.00000 79 A52 -0.00498 0.01239 0.000001000.00000 80 A53 0.02472 -0.02717 0.000001000.00000 81 D1 0.00238 -0.02058 0.000001000.00000 82 D2 -0.05280 0.00049 0.000001000.00000 83 D3 -0.16223 0.03575 0.000001000.00000 84 D4 -0.17232 0.11215 0.000001000.00000 85 D5 0.01331 -0.01851 0.000001000.00000 86 D6 -0.04188 0.00256 0.000001000.00000 87 D7 -0.15131 0.03782 0.000001000.00000 88 D8 -0.16139 0.11422 0.000001000.00000 89 D9 -0.00305 0.02893 0.000001000.00000 90 D10 -0.01152 0.02714 0.000001000.00000 91 D11 -0.00024 0.00338 0.000001000.00000 92 D12 -0.10404 0.02035 0.000001000.00000 93 D13 -0.16715 0.14688 0.000001000.00000 94 D14 0.10466 -0.00218 0.000001000.00000 95 D15 0.00086 0.01479 0.000001000.00000 96 D16 -0.06225 0.14133 0.000001000.00000 97 D17 0.10937 -0.04440 0.000001000.00000 98 D18 -0.05754 0.09910 0.000001000.00000 99 D19 0.17319 -0.12822 0.000001000.00000 100 D20 0.06939 -0.11125 0.000001000.00000 101 D21 0.00627 0.01528 0.000001000.00000 102 D22 0.01435 0.01610 0.000001000.00000 103 D23 0.03509 0.00246 0.000001000.00000 104 D24 0.03328 -0.00267 0.000001000.00000 105 D25 -0.01578 0.00540 0.000001000.00000 106 D26 0.00497 -0.00824 0.000001000.00000 107 D27 0.00315 -0.01337 0.000001000.00000 108 D28 0.01758 0.00240 0.000001000.00000 109 D29 0.03832 -0.01124 0.000001000.00000 110 D30 0.03651 -0.01637 0.000001000.00000 111 D31 0.17243 -0.03397 0.000001000.00000 112 D32 0.01987 0.01572 0.000001000.00000 113 D33 -0.00199 0.01493 0.000001000.00000 114 D34 -0.00713 0.05198 0.000001000.00000 115 D35 0.03910 0.00604 0.000001000.00000 116 D36 0.03396 0.04309 0.000001000.00000 117 D37 0.16184 -0.12476 0.000001000.00000 118 D38 0.15670 -0.08772 0.000001000.00000 119 D39 0.00994 -0.02899 0.000001000.00000 120 D40 -0.00779 -0.01782 0.000001000.00000 121 D41 -0.00611 -0.01192 0.000001000.00000 122 D42 -0.02370 -0.03598 0.000001000.00000 123 D43 -0.04143 -0.02481 0.000001000.00000 124 D44 -0.03975 -0.01891 0.000001000.00000 125 D45 -0.01917 -0.02921 0.000001000.00000 126 D46 -0.03690 -0.01805 0.000001000.00000 127 D47 -0.03522 -0.01214 0.000001000.00000 128 D48 0.00301 -0.02685 0.000001000.00000 129 D49 0.00711 -0.05629 0.000001000.00000 130 D50 -0.00317 0.05225 0.000001000.00000 131 D51 -0.09778 0.11579 0.000001000.00000 132 D52 0.05755 -0.02404 0.000001000.00000 133 D53 -0.00494 0.03513 0.000001000.00000 134 D54 -0.09955 0.09867 0.000001000.00000 135 D55 0.05577 -0.04116 0.000001000.00000 136 D56 0.00125 0.03021 0.000001000.00000 137 D57 -0.09335 0.09376 0.000001000.00000 138 D58 0.06197 -0.04608 0.000001000.00000 139 D59 -0.04878 -0.00018 0.000001000.00000 140 D60 -0.05059 -0.02179 0.000001000.00000 141 D61 -0.04433 -0.01840 0.000001000.00000 142 D62 -0.04902 0.01409 0.000001000.00000 143 D63 -0.05082 -0.00753 0.000001000.00000 144 D64 -0.04456 -0.00414 0.000001000.00000 145 D65 -0.05643 0.02327 0.000001000.00000 146 D66 -0.05823 0.00166 0.000001000.00000 147 D67 -0.05197 0.00505 0.000001000.00000 148 D68 0.03849 -0.01406 0.000001000.00000 149 D69 0.05909 -0.01442 0.000001000.00000 150 D70 0.13569 -0.11785 0.000001000.00000 151 D71 0.15629 -0.11820 0.000001000.00000 152 D72 -0.02325 0.02587 0.000001000.00000 153 D73 -0.00265 0.02551 0.000001000.00000 154 D74 0.08497 -0.05467 0.000001000.00000 155 D75 0.09166 -0.03457 0.000001000.00000 156 D76 0.08785 -0.03322 0.000001000.00000 157 D77 0.17102 -0.11855 0.000001000.00000 158 D78 0.17771 -0.09846 0.000001000.00000 159 D79 0.17390 -0.09710 0.000001000.00000 160 D80 0.00169 0.02949 0.000001000.00000 161 D81 0.00838 0.04958 0.000001000.00000 162 D82 0.00457 0.05094 0.000001000.00000 163 D83 -0.03739 0.03342 0.000001000.00000 164 D84 -0.05899 0.03096 0.000001000.00000 165 D85 -0.14525 0.12804 0.000001000.00000 166 D86 -0.16685 0.12558 0.000001000.00000 167 D87 0.02773 -0.02213 0.000001000.00000 168 D88 0.00612 -0.02460 0.000001000.00000 169 D89 0.01034 -0.04055 0.000001000.00000 170 D90 -0.03893 -0.02067 0.000001000.00000 171 D91 0.02837 -0.06938 0.000001000.00000 172 D92 -0.02090 -0.04950 0.000001000.00000 173 D93 0.01732 -0.05169 0.000001000.00000 174 D94 -0.03195 -0.03182 0.000001000.00000 175 D95 -0.01538 -0.00549 0.000001000.00000 176 D96 0.00325 0.00081 0.000001000.00000 177 D97 -0.03279 -0.00896 0.000001000.00000 178 D98 -0.01416 -0.00266 0.000001000.00000 RFO step: Lambda0=6.920507810D-05 Lambda=-3.05025040D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05857142 RMS(Int)= 0.00470162 Iteration 2 RMS(Cart)= 0.00388219 RMS(Int)= 0.00098625 Iteration 3 RMS(Cart)= 0.00001840 RMS(Int)= 0.00098610 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00098610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82096 -0.00533 0.00000 0.00302 0.00349 2.82445 R2 2.67276 -0.00584 0.00000 -0.00654 -0.00701 2.66575 R3 2.30867 -0.00439 0.00000 -0.00105 -0.00105 2.30762 R4 2.66292 -0.00937 0.00000 0.00503 0.00572 2.66864 R5 4.15083 -0.00075 0.00000 -0.06710 -0.06786 4.08297 R6 5.11158 -0.00157 0.00000 -0.14627 -0.14868 4.96290 R7 2.06722 -0.00090 0.00000 -0.00071 0.00043 2.06765 R8 2.82925 -0.00600 0.00000 -0.00782 -0.00782 2.82143 R9 4.09325 0.00000 0.00000 -0.01362 -0.01372 4.07953 R10 2.06701 -0.00046 0.00000 -0.00120 -0.00120 2.06582 R11 2.66735 -0.00536 0.00000 0.00010 -0.00068 2.66667 R12 2.30971 -0.00550 0.00000 -0.00184 -0.00184 2.30787 R13 2.82878 -0.00722 0.00000 -0.00758 -0.00723 2.82155 R14 2.90036 -0.01157 0.00000 -0.01672 -0.01703 2.88333 R15 2.13294 -0.00194 0.00000 -0.00299 -0.00299 2.12995 R16 2.12228 -0.00144 0.00000 -0.00170 -0.00170 2.12058 R17 2.64512 -0.01300 0.00000 -0.00228 -0.00214 2.64298 R18 2.08630 -0.00197 0.00000 -0.00180 -0.00180 2.08450 R19 2.82719 -0.00701 0.00000 -0.00339 -0.00319 2.82401 R20 2.64570 -0.01476 0.00000 -0.00457 -0.00433 2.64137 R21 2.08679 -0.00230 0.00000 -0.00134 -0.00134 2.08545 R22 2.13245 -0.00194 0.00000 -0.00488 -0.00488 2.12757 R23 2.12436 0.00011 0.00000 -0.00462 -0.00244 2.12192 R24 4.10160 0.00016 0.00000 0.05595 0.05735 4.15895 R25 2.67467 -0.01675 0.00000 -0.02545 -0.02505 2.64962 R26 2.08439 -0.00289 0.00000 -0.00261 -0.00261 2.08178 R27 2.08505 -0.00294 0.00000 -0.00343 -0.00343 2.08163 A1 1.89860 0.00057 0.00000 0.00634 0.00611 1.90471 A2 2.35577 0.00003 0.00000 -0.00458 -0.00490 2.35087 A3 2.02828 -0.00059 0.00000 -0.00040 -0.00071 2.02757 A4 1.87238 0.00031 0.00000 -0.00781 -0.00855 1.86383 A5 1.78775 0.00028 0.00000 -0.06160 -0.06054 1.72721 A6 2.57466 -0.00098 0.00000 0.01617 0.00889 2.58356 A7 2.09774 -0.00047 0.00000 0.00029 0.00063 2.09837 A8 1.87959 -0.00142 0.00000 -0.01475 -0.01511 1.86448 A9 1.73959 0.00010 0.00000 -0.06470 -0.06557 1.67402 A10 2.19969 0.00042 0.00000 0.01446 0.01431 2.21399 A11 1.51289 0.00055 0.00000 0.05527 0.05413 1.56702 A12 1.86480 -0.00001 0.00000 0.00496 0.00375 1.86856 A13 1.88192 -0.00182 0.00000 0.01084 0.00869 1.89061 A14 2.19771 0.00081 0.00000 0.00309 0.00275 2.20046 A15 1.79984 0.00038 0.00000 -0.11125 -0.10954 1.69030 A16 2.09429 -0.00037 0.00000 0.01720 0.01735 2.11164 A17 1.52401 0.00060 0.00000 0.04265 0.04286 1.56687 A18 1.90104 0.00092 0.00000 0.00233 0.00168 1.90272 A19 2.34989 0.00000 0.00000 0.00311 0.00343 2.35332 A20 2.03225 -0.00092 0.00000 -0.00543 -0.00511 2.02713 A21 1.88528 -0.00180 0.00000 0.00073 -0.00095 1.88433 A22 1.98840 -0.00094 0.00000 -0.01091 -0.01110 1.97730 A23 1.86382 0.00061 0.00000 0.00698 0.00731 1.87113 A24 1.92198 0.00061 0.00000 0.00270 0.00244 1.92442 A25 1.90100 -0.00079 0.00000 0.00534 0.00536 1.90637 A26 1.92343 0.00045 0.00000 -0.00345 -0.00334 1.92008 A27 1.85974 0.00010 0.00000 0.00046 0.00042 1.86016 A28 1.67622 0.00137 0.00000 -0.01937 -0.02022 1.65600 A29 1.67944 -0.00021 0.00000 0.02186 0.02226 1.70170 A30 1.69302 -0.00083 0.00000 0.02423 0.02451 1.71753 A31 2.08631 -0.00069 0.00000 -0.00345 -0.00319 2.08312 A32 2.03008 -0.00022 0.00000 0.00246 0.00224 2.03232 A33 2.10213 0.00079 0.00000 -0.00944 -0.00979 2.09233 A34 1.63436 0.00142 0.00000 0.00572 0.00495 1.63931 A35 1.67189 -0.00004 0.00000 0.02287 0.02299 1.69488 A36 1.70081 -0.00081 0.00000 0.02563 0.02600 1.72681 A37 2.10294 -0.00030 0.00000 -0.00161 -0.00111 2.10184 A38 2.03463 -0.00046 0.00000 -0.01585 -0.01711 2.01752 A39 2.09580 0.00058 0.00000 -0.00083 -0.00163 2.09417 A40 1.98120 -0.00101 0.00000 0.00303 0.00252 1.98372 A41 1.90431 -0.00059 0.00000 0.00578 0.00570 1.91002 A42 1.92422 0.00071 0.00000 -0.00883 -0.00826 1.91596 A43 1.87518 0.00032 0.00000 0.00904 0.00926 1.88444 A44 1.92493 0.00056 0.00000 -0.02144 -0.02224 1.90269 A45 1.84848 0.00004 0.00000 0.01416 0.01446 1.86294 A46 1.38894 -0.00010 0.00000 0.04335 0.04332 1.43226 A47 1.75932 -0.00002 0.00000 0.05661 0.05274 1.81205 A48 2.05942 0.00157 0.00000 0.00381 0.00335 2.06277 A49 2.10993 -0.00032 0.00000 -0.00157 -0.00133 2.10860 A50 2.10149 -0.00118 0.00000 -0.00212 -0.00190 2.09959 A51 2.06791 0.00167 0.00000 -0.00805 -0.00842 2.05949 A52 2.10541 -0.00048 0.00000 0.00381 0.00397 2.10938 A53 2.09790 -0.00113 0.00000 0.00317 0.00333 2.10124 D1 -0.04034 -0.00006 0.00000 0.02286 0.02369 -0.01665 D2 -2.01664 0.00128 0.00000 0.06886 0.06768 -1.94896 D3 -2.56595 0.00134 0.00000 0.21821 0.22168 -2.34427 D4 2.63603 0.00058 0.00000 0.04001 0.03982 2.67585 D5 3.06349 0.00012 0.00000 0.07096 0.07110 3.13458 D6 1.08719 0.00146 0.00000 0.11696 0.11508 1.20227 D7 0.53788 0.00152 0.00000 0.26632 0.26909 0.80697 D8 -0.54333 0.00076 0.00000 0.08812 0.08723 -0.45610 D9 0.06728 0.00002 0.00000 -0.07207 -0.07228 -0.00500 D10 -3.04454 -0.00013 0.00000 -0.10986 -0.10969 3.12896 D11 -0.00147 -0.00001 0.00000 0.03255 0.03165 0.03018 D12 -1.92616 0.00036 0.00000 0.15228 0.15039 -1.77578 D13 2.61309 0.00064 0.00000 0.08620 0.08509 2.69818 D14 1.91183 -0.00019 0.00000 -0.04771 -0.04655 1.86529 D15 -0.01285 0.00019 0.00000 0.07201 0.07218 0.05933 D16 -1.75679 0.00046 0.00000 0.00593 0.00689 -1.74990 D17 2.81992 -0.00119 0.00000 -0.04689 -0.04556 2.77436 D18 -0.84871 -0.00053 0.00000 0.00676 0.00788 -0.84083 D19 -2.64298 -0.00040 0.00000 0.01954 0.01948 -2.62349 D20 1.71552 -0.00003 0.00000 0.13926 0.13822 1.85374 D21 -0.02841 0.00025 0.00000 0.07318 0.07292 0.04451 D22 3.09166 0.00067 0.00000 -0.09802 -0.09536 2.99630 D23 0.97696 0.00076 0.00000 -0.10039 -0.09844 0.87852 D24 -1.14226 0.00034 0.00000 -0.10955 -0.10802 -1.25028 D25 1.12069 0.00074 0.00000 -0.05672 -0.05618 1.06451 D26 -0.99401 0.00083 0.00000 -0.05909 -0.05926 -1.05327 D27 -3.11323 0.00041 0.00000 -0.06825 -0.06884 3.10112 D28 -1.09361 0.00033 0.00000 -0.08926 -0.08839 -1.18199 D29 3.07488 0.00042 0.00000 -0.09163 -0.09147 2.98341 D30 0.95566 0.00000 0.00000 -0.10079 -0.10105 0.85462 D31 1.29668 -0.00083 0.00000 -0.23390 -0.23420 1.06248 D32 -1.25096 0.00046 0.00000 -0.05334 -0.05309 -1.30406 D33 0.04295 0.00008 0.00000 -0.07817 -0.07741 -0.03446 D34 -3.10332 0.00045 0.00000 -0.07884 -0.07891 3.10096 D35 2.02419 -0.00178 0.00000 -0.11220 -0.11093 1.91326 D36 -1.12208 -0.00142 0.00000 -0.11287 -0.11243 -1.23450 D37 -2.60900 -0.00094 0.00000 -0.12320 -0.12257 -2.73157 D38 0.52792 -0.00058 0.00000 -0.12387 -0.12407 0.40385 D39 -1.08356 -0.00108 0.00000 -0.06984 -0.07046 -1.15402 D40 1.02267 -0.00157 0.00000 -0.07294 -0.07364 0.94903 D41 -3.13475 -0.00097 0.00000 -0.07305 -0.07304 3.07540 D42 -3.05231 -0.00054 0.00000 -0.02989 -0.03118 -3.08350 D43 -0.94608 -0.00103 0.00000 -0.03299 -0.03436 -0.98044 D44 1.17969 -0.00043 0.00000 -0.03311 -0.03376 1.14593 D45 1.13306 -0.00033 0.00000 -0.04888 -0.04878 1.08428 D46 -3.04389 -0.00082 0.00000 -0.05198 -0.05196 -3.09585 D47 -0.91813 -0.00022 0.00000 -0.05210 -0.05135 -0.96948 D48 -0.06828 -0.00005 0.00000 0.09258 0.09216 0.02388 D49 3.07703 -0.00034 0.00000 0.09309 0.09332 -3.11283 D50 1.15646 0.00141 0.00000 -0.02355 -0.02349 1.13297 D51 -0.60070 0.00099 0.00000 -0.03682 -0.03679 -0.63749 D52 2.91750 0.00114 0.00000 -0.00573 -0.00588 2.91162 D53 -3.02726 0.00027 0.00000 -0.01869 -0.01855 -3.04581 D54 1.49877 -0.00015 0.00000 -0.03196 -0.03185 1.46691 D55 -1.26622 0.00000 0.00000 -0.00086 -0.00094 -1.26716 D56 -1.01472 0.00103 0.00000 -0.01295 -0.01276 -1.02748 D57 -2.77188 0.00060 0.00000 -0.02622 -0.02606 -2.79794 D58 0.74632 0.00076 0.00000 0.00487 0.00485 0.75117 D59 0.06077 -0.00008 0.00000 0.03682 0.03697 0.09774 D60 2.15131 -0.00074 0.00000 0.05430 0.05449 2.20580 D61 -2.10878 -0.00063 0.00000 0.06974 0.07055 -2.03823 D62 -2.01768 0.00031 0.00000 0.03121 0.03111 -1.98658 D63 0.07286 -0.00036 0.00000 0.04869 0.04863 0.12149 D64 2.09596 -0.00024 0.00000 0.06413 0.06469 2.16064 D65 2.23118 0.00039 0.00000 0.02950 0.02939 2.26056 D66 -1.96147 -0.00027 0.00000 0.04698 0.04691 -1.91456 D67 0.06163 -0.00016 0.00000 0.06242 0.06297 0.12460 D68 -1.16396 -0.00147 0.00000 0.01748 0.01787 -1.14608 D69 1.81011 -0.00109 0.00000 0.01806 0.01845 1.82856 D70 0.59135 -0.00014 0.00000 0.00712 0.00675 0.59810 D71 -2.71776 0.00023 0.00000 0.00771 0.00732 -2.71044 D72 -2.94260 -0.00054 0.00000 -0.02261 -0.02255 -2.96515 D73 0.03147 -0.00017 0.00000 -0.02202 -0.02197 0.00950 D74 -1.22285 -0.00134 0.00000 -0.03821 -0.03843 -1.26129 D75 2.95330 -0.00019 0.00000 -0.05362 -0.05376 2.89954 D76 0.94631 -0.00071 0.00000 -0.06430 -0.06432 0.88199 D77 0.50340 -0.00058 0.00000 -0.00821 -0.00866 0.49474 D78 -1.60364 0.00058 0.00000 -0.02363 -0.02399 -1.62762 D79 2.67256 0.00005 0.00000 -0.03431 -0.03455 2.63802 D80 -2.97168 -0.00109 0.00000 -0.06765 -0.06744 -3.03912 D81 1.20447 0.00006 0.00000 -0.08307 -0.08277 1.12170 D82 -0.80252 -0.00046 0.00000 -0.09375 -0.09333 -0.89585 D83 1.14428 0.00141 0.00000 -0.00345 -0.00394 1.14033 D84 -1.83203 0.00111 0.00000 0.00363 0.00322 -1.82881 D85 -0.56074 -0.00018 0.00000 -0.02378 -0.02359 -0.58433 D86 2.74613 -0.00047 0.00000 -0.01669 -0.01642 2.72971 D87 2.92598 0.00055 0.00000 0.04059 0.04067 2.96666 D88 -0.05033 0.00026 0.00000 0.04767 0.04784 -0.00249 D89 1.46944 0.00004 0.00000 0.01986 0.01974 1.48918 D90 1.61183 -0.00005 0.00000 0.06406 0.06369 1.67551 D91 -0.73216 0.00041 0.00000 0.03796 0.03796 -0.69419 D92 -0.58977 0.00032 0.00000 0.08216 0.08191 -0.50786 D93 -2.75593 -0.00027 0.00000 0.03019 0.03041 -2.72552 D94 -2.61354 -0.00036 0.00000 0.07439 0.07435 -2.53919 D95 -0.00088 0.00011 0.00000 0.02583 0.02590 0.02502 D96 2.97616 0.00046 0.00000 0.01885 0.01884 2.99500 D97 -2.97580 -0.00035 0.00000 0.02520 0.02528 -2.95052 D98 0.00125 0.00000 0.00000 0.01821 0.01821 0.01946 Item Value Threshold Converged? Maximum Force 0.016750 0.000450 NO RMS Force 0.002693 0.000300 NO Maximum Displacement 0.292590 0.001800 NO RMS Displacement 0.060642 0.001200 NO Predicted change in Energy=-1.638107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.876615 0.087543 -0.438102 2 6 0 0.698168 1.000203 -0.548791 3 6 0 0.144090 1.109788 0.745525 4 6 0 1.003731 0.301038 1.659914 5 8 0 2.025135 -0.314843 0.905765 6 8 0 1.011492 0.076955 2.860427 7 8 0 2.699443 -0.352112 -1.226036 8 6 0 -2.392052 0.638284 -0.139914 9 6 0 -1.601311 -0.156649 0.846070 10 6 0 -0.616386 -0.283810 -1.685240 11 6 0 -1.794378 0.624780 -1.543711 12 1 0 -3.427298 0.193789 -0.172975 13 1 0 -2.508794 1.695539 0.217624 14 1 0 -2.578214 0.294767 -2.281452 15 1 0 -1.491309 1.665260 -1.837629 16 6 0 -0.988662 -1.344834 0.435009 17 6 0 -0.494664 -1.416424 -0.875253 18 1 0 -0.097001 -0.243035 -2.658095 19 1 0 -1.849026 -0.005667 1.910311 20 1 0 0.114000 -2.277022 -1.195109 21 1 0 -0.756453 -2.140422 1.160753 22 1 0 -0.447418 1.947717 1.123733 23 1 0 0.652683 1.746695 -1.347449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494637 0.000000 3 C 2.334010 1.412185 0.000000 4 C 2.282362 2.336788 1.493039 0.000000 5 O 1.410657 2.367683 2.365075 1.411140 0.000000 6 O 3.410109 3.545889 2.508374 1.221272 2.236444 7 O 1.221139 2.508489 3.543167 3.410389 2.236215 8 C 4.314366 3.138093 2.727331 3.858038 4.638258 9 C 3.715468 2.927721 2.158795 2.767321 3.630385 10 C 2.812172 2.160615 2.903284 3.762563 3.700257 11 C 3.871329 2.709906 3.038667 4.265846 4.633736 12 H 5.311599 4.220310 3.799672 4.796353 5.581345 13 H 4.716719 3.369791 2.767594 4.045079 5.007163 14 H 4.825597 3.772855 4.151842 5.325855 5.632122 15 H 3.973761 2.626254 3.107372 4.507674 4.879794 16 C 3.320217 3.051632 2.721161 2.859881 3.219544 17 C 2.841827 2.714684 3.068660 3.409096 3.276414 18 H 2.988781 2.574315 3.670543 4.489190 4.148460 19 H 4.405012 3.680646 2.563879 2.880102 4.014202 20 H 3.044838 3.391045 3.903518 3.948313 3.451993 21 H 3.801738 3.860309 3.398125 3.050924 3.336913 22 H 3.361652 2.237741 1.093183 2.259397 3.358602 23 H 2.253377 1.094154 2.246076 3.355203 3.348214 6 7 8 9 10 6 O 0.000000 7 O 4.442123 0.000000 8 C 4.571788 5.299421 0.000000 9 C 3.307407 4.777899 1.493102 0.000000 10 C 4.841821 3.348171 2.528099 2.719151 0.000000 11 C 5.250662 4.609736 1.525793 2.521698 1.494400 12 H 5.377549 6.240505 1.127122 2.120257 3.227426 13 H 4.690057 5.779512 1.122163 2.156170 3.334655 14 H 6.274739 5.420887 2.176889 3.307493 2.130491 15 H 5.555038 4.691080 2.179049 3.245565 2.141865 16 C 3.450327 4.164935 2.496557 1.398605 2.399962 17 C 4.295811 3.384985 2.891821 2.403051 1.397752 18 H 5.637840 3.143690 3.519265 3.814393 1.103572 19 H 3.015312 5.535816 2.216522 1.103071 3.811135 20 H 4.774314 3.223469 3.986571 3.406566 2.178667 21 H 3.306249 4.564869 3.476798 2.179029 3.400927 22 H 2.940115 4.551193 2.663272 2.415972 3.591461 23 H 4.541255 2.934103 3.457908 3.676239 2.418178 11 12 13 14 15 11 C 0.000000 12 H 2.175109 0.000000 13 H 2.181563 1.803183 0.000000 14 H 1.125864 2.275262 2.865722 0.000000 15 H 1.122870 2.946923 2.293525 1.804603 0.000000 16 C 2.905837 2.946855 3.406160 3.548820 3.805023 17 C 2.510499 3.418527 3.864636 3.040847 3.378793 18 H 2.208177 4.178220 4.224284 2.566615 2.501769 19 H 3.511512 2.621222 2.488892 4.265308 4.119103 20 H 3.490543 4.437394 4.965491 3.878435 4.304815 21 H 4.004717 3.789563 4.321434 4.593227 4.900359 22 H 3.267984 3.692885 2.265810 4.343710 3.152642 23 H 2.699133 4.520747 3.528031 3.663216 2.200820 16 17 18 19 20 16 C 0.000000 17 C 1.402121 0.000000 18 H 3.402398 2.171061 0.000000 19 H 2.170278 3.403512 4.898599 0.000000 20 H 2.177641 1.101549 2.514350 4.319277 0.000000 21 H 1.101629 2.176700 4.314922 2.512515 2.515240 22 H 3.407078 3.913517 4.384565 2.529609 4.851870 23 H 3.927940 3.397748 2.497768 4.465682 4.062473 21 22 23 21 H 0.000000 22 H 4.099970 0.000000 23 H 4.835950 2.712447 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 1.448593 -1.134391 -0.248113 2 6 0 0.274655 -0.705196 -1.067625 3 6 0 0.257736 0.706750 -1.047901 4 6 0 1.442640 1.147956 -0.253856 5 8 0 2.123639 0.009456 0.227154 6 8 0 1.923836 2.229592 0.046176 7 8 0 1.924823 -2.212459 0.071507 8 6 0 -2.396772 0.813293 -0.430997 9 6 0 -1.248433 1.347851 0.359522 10 6 0 -1.310619 -1.368058 0.242251 11 6 0 -2.386690 -0.707262 -0.556907 12 1 0 -3.341158 1.136108 0.092768 13 1 0 -2.419207 1.282878 -1.449936 14 1 0 -3.376849 -1.118230 -0.213018 15 1 0 -2.272676 -0.998439 -1.635357 16 6 0 -0.783209 0.628531 1.465071 17 6 0 -0.829687 -0.771791 1.411388 18 1 0 -1.209220 -2.457268 0.096615 19 1 0 -1.073862 2.435302 0.298364 20 1 0 -0.349307 -1.375869 2.197349 21 1 0 -0.249771 1.135885 2.284596 22 1 0 -0.183209 1.355951 -1.808923 23 1 0 -0.112412 -1.355125 -1.858158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2502595 0.8724732 0.6600630 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3285263165 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.013109 -0.007157 -0.001025 Ang= -1.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.508893643851E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000599148 0.002613970 0.001403015 2 6 0.001088251 -0.005747158 0.002693073 3 6 0.002963304 -0.003107326 -0.000338386 4 6 0.000145065 0.001048546 -0.002545755 5 8 -0.002371179 0.002283010 -0.001205190 6 8 -0.000265286 0.000413196 -0.001755785 7 8 -0.001041117 0.000628916 0.001017591 8 6 0.001533071 -0.002013710 -0.000987488 9 6 0.001438613 -0.002384658 -0.003576252 10 6 -0.002095437 -0.001479429 0.002464195 11 6 0.001732098 -0.001170325 0.001965341 12 1 0.000614814 0.000488774 -0.000281869 13 1 0.000290528 -0.000296161 -0.000221487 14 1 0.000352286 -0.000096016 0.000917074 15 1 -0.001480226 0.000418034 -0.000461900 16 6 0.000390650 0.003184461 -0.004942537 17 6 -0.002821827 0.004802409 0.004472452 18 1 0.000407951 -0.000180928 0.001264258 19 1 0.000492328 0.000150358 -0.000689902 20 1 -0.000528467 0.000965310 0.000246940 21 1 -0.000385457 0.000770562 -0.000686736 22 1 0.000749154 -0.000416093 -0.000039254 23 1 -0.000609969 -0.000875742 0.001288602 ------------------------------------------------------------------- Cartesian Forces: Max 0.005747158 RMS 0.001874689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006899615 RMS 0.001178268 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 18 23 24 25 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05462 0.00101 0.00454 0.00875 0.00989 Eigenvalues --- 0.01334 0.01701 0.01906 0.02070 0.02244 Eigenvalues --- 0.02968 0.03046 0.03202 0.03379 0.03455 Eigenvalues --- 0.03911 0.03985 0.04201 0.04708 0.05243 Eigenvalues --- 0.05370 0.05427 0.06321 0.06724 0.07082 Eigenvalues --- 0.07432 0.07476 0.08564 0.08773 0.08968 Eigenvalues --- 0.10158 0.10653 0.12006 0.13699 0.15648 Eigenvalues --- 0.15843 0.17729 0.21866 0.24978 0.25102 Eigenvalues --- 0.26188 0.28222 0.28917 0.29345 0.30524 Eigenvalues --- 0.31253 0.31309 0.31440 0.31482 0.32679 Eigenvalues --- 0.32720 0.33019 0.33305 0.34046 0.34099 Eigenvalues --- 0.35180 0.37752 0.39261 0.42240 0.50917 Eigenvalues --- 0.53219 0.96240 1.018071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D13 D19 D85 1 0.53639 0.53405 0.14112 -0.13192 0.12762 D16 D86 D77 D70 D37 1 0.12716 0.12280 -0.12211 -0.11960 -0.11869 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00502 0.02139 -0.00096 -0.05462 2 R2 -0.00193 0.01314 0.00093 0.00101 3 R3 0.00053 0.00100 -0.00019 0.00454 4 R4 0.05217 -0.11118 -0.00096 0.00875 5 R5 -0.32030 0.53639 0.00238 0.00989 6 R6 0.18095 0.04883 0.00085 0.01334 7 R7 -0.00090 -0.00552 -0.00104 0.01701 8 R8 0.00371 0.02444 -0.00008 0.01906 9 R9 -0.36608 0.53405 0.00035 0.02070 10 R10 0.00975 -0.00455 -0.00020 0.02244 11 R11 -0.00293 0.01279 -0.00027 0.02968 12 R12 0.00051 0.00228 0.00008 0.03046 13 R13 0.01630 0.00010 -0.00084 0.03202 14 R14 0.00621 0.00530 -0.00026 0.03379 15 R15 -0.00230 0.00305 -0.00006 0.03455 16 R16 -0.00118 0.00139 0.00075 0.03911 17 R17 0.04552 -0.10439 -0.00014 0.03985 18 R18 0.00552 -0.00114 -0.00041 0.04201 19 R19 0.01770 -0.00876 0.00052 0.04708 20 R20 0.04492 -0.10238 -0.00034 0.05243 21 R21 0.00546 -0.00124 0.00023 0.05370 22 R22 -0.00163 0.00327 0.00001 0.05427 23 R23 0.00480 0.00477 -0.00012 0.06321 24 R24 0.17168 -0.05057 -0.00061 0.06724 25 R25 -0.03003 0.11548 -0.00048 0.07082 26 R26 -0.00219 0.00172 -0.00033 0.07432 27 R27 -0.00217 0.00137 0.00019 0.07476 28 A1 0.00702 -0.01084 -0.00030 0.08564 29 A2 -0.00452 0.00691 -0.00029 0.08773 30 A3 -0.00254 0.00396 0.00035 0.08968 31 A4 -0.01146 0.01943 0.00006 0.10158 32 A5 0.10040 -0.01078 -0.00002 0.10653 33 A6 0.07556 -0.05289 -0.00044 0.12006 34 A7 -0.01525 0.00673 0.00019 0.13699 35 A8 0.02088 -0.02433 -0.00002 0.15648 36 A9 0.02095 0.00161 0.00015 0.15843 37 A10 -0.05075 0.03721 0.00053 0.17729 38 A11 0.04252 -0.08838 -0.00028 0.21866 39 A12 -0.00656 0.01602 0.00033 0.24978 40 A13 0.00291 -0.00675 0.00073 0.25102 41 A14 -0.04565 0.03495 -0.00125 0.26188 42 A15 0.10367 -0.01785 -0.00105 0.28222 43 A16 -0.02138 0.01227 -0.00028 0.28917 44 A17 0.05085 -0.10038 -0.00098 0.29345 45 A18 0.00486 -0.00952 0.00013 0.30524 46 A19 -0.00349 0.00476 -0.00091 0.31253 47 A20 -0.00139 0.00497 -0.00024 0.31309 48 A21 0.00629 -0.01461 0.00017 0.31440 49 A22 -0.00837 0.01699 -0.00052 0.31482 50 A23 0.00349 -0.01149 0.00007 0.32679 51 A24 -0.00215 0.00715 -0.00022 0.32720 52 A25 -0.00048 -0.01677 0.00070 0.33019 53 A26 0.00456 0.00338 -0.00050 0.33305 54 A27 0.00363 -0.00108 -0.00002 0.34046 55 A28 0.06237 -0.08233 -0.00022 0.34099 56 A29 0.05357 -0.01998 -0.00469 0.35180 57 A30 0.01600 -0.02493 -0.00027 0.37752 58 A31 -0.03834 0.03153 0.00027 0.39261 59 A32 -0.00013 0.00371 0.00273 0.42240 60 A33 -0.01574 0.01651 -0.00938 0.50917 61 A34 0.07902 -0.07927 -0.00996 0.53219 62 A35 0.03233 -0.01771 0.00003 0.96240 63 A36 0.03017 -0.03654 -0.00316 1.01807 64 A37 -0.03798 0.03035 0.000001000.00000 65 A38 -0.00213 0.00410 0.000001000.00000 66 A39 -0.01558 0.01777 0.000001000.00000 67 A40 -0.02129 0.01811 0.000001000.00000 68 A41 0.00004 -0.01595 0.000001000.00000 69 A42 0.01510 0.00643 0.000001000.00000 70 A43 0.00772 -0.01824 0.000001000.00000 71 A44 0.00317 0.00282 0.000001000.00000 72 A45 -0.00395 0.00584 0.000001000.00000 73 A46 -0.12058 0.10737 0.000001000.00000 74 A47 -0.11365 0.08632 0.000001000.00000 75 A48 -0.01616 0.01595 0.000001000.00000 76 A49 -0.00549 0.01031 0.000001000.00000 77 A50 0.02329 -0.02546 0.000001000.00000 78 A51 -0.01637 0.01629 0.000001000.00000 79 A52 -0.00480 0.01067 0.000001000.00000 80 A53 0.02310 -0.02582 0.000001000.00000 81 D1 -0.00105 -0.02323 0.000001000.00000 82 D2 -0.05878 0.00173 0.000001000.00000 83 D3 -0.17477 0.02606 0.000001000.00000 84 D4 -0.16571 0.11072 0.000001000.00000 85 D5 0.00415 -0.02649 0.000001000.00000 86 D6 -0.05358 -0.00154 0.000001000.00000 87 D7 -0.16957 0.02279 0.000001000.00000 88 D8 -0.16052 0.10746 0.000001000.00000 89 D9 0.00400 0.03451 0.000001000.00000 90 D10 -0.00014 0.03713 0.000001000.00000 91 D11 -0.00216 0.00286 0.000001000.00000 92 D12 -0.11722 0.01898 0.000001000.00000 93 D13 -0.16419 0.14112 0.000001000.00000 94 D14 0.11366 -0.01109 0.000001000.00000 95 D15 -0.00139 0.00502 0.000001000.00000 96 D16 -0.04836 0.12716 0.000001000.00000 97 D17 0.11660 -0.05231 0.000001000.00000 98 D18 -0.04542 0.08594 0.000001000.00000 99 D19 0.16370 -0.13192 0.000001000.00000 100 D20 0.04864 -0.11581 0.000001000.00000 101 D21 0.00167 0.00633 0.000001000.00000 102 D22 0.02220 0.01798 0.000001000.00000 103 D23 0.04104 0.00469 0.000001000.00000 104 D24 0.04136 -0.00020 0.000001000.00000 105 D25 -0.00973 0.00796 0.000001000.00000 106 D26 0.00910 -0.00534 0.000001000.00000 107 D27 0.00943 -0.01023 0.000001000.00000 108 D28 0.02333 0.00786 0.000001000.00000 109 D29 0.04217 -0.00543 0.000001000.00000 110 D30 0.04249 -0.01032 0.000001000.00000 111 D31 0.18359 -0.02547 0.000001000.00000 112 D32 0.02839 0.01455 0.000001000.00000 113 D33 0.00452 0.01841 0.000001000.00000 114 D34 -0.00025 0.06423 0.000001000.00000 115 D35 0.04514 0.00842 0.000001000.00000 116 D36 0.04037 0.05424 0.000001000.00000 117 D37 0.16482 -0.11869 0.000001000.00000 118 D38 0.16005 -0.07287 0.000001000.00000 119 D39 0.01494 -0.02539 0.000001000.00000 120 D40 -0.00219 -0.01335 0.000001000.00000 121 D41 -0.00091 -0.00743 0.000001000.00000 122 D42 -0.02002 -0.03393 0.000001000.00000 123 D43 -0.03714 -0.02189 0.000001000.00000 124 D44 -0.03587 -0.01597 0.000001000.00000 125 D45 -0.01252 -0.03125 0.000001000.00000 126 D46 -0.02964 -0.01921 0.000001000.00000 127 D47 -0.02837 -0.01329 0.000001000.00000 128 D48 -0.00494 -0.03361 0.000001000.00000 129 D49 -0.00116 -0.06982 0.000001000.00000 130 D50 0.00211 0.04762 0.000001000.00000 131 D51 -0.08945 0.11322 0.000001000.00000 132 D52 0.05304 -0.02325 0.000001000.00000 133 D53 -0.00125 0.02925 0.000001000.00000 134 D54 -0.09281 0.09484 0.000001000.00000 135 D55 0.04968 -0.04162 0.000001000.00000 136 D56 0.00389 0.02528 0.000001000.00000 137 D57 -0.08767 0.09087 0.000001000.00000 138 D58 0.05483 -0.04559 0.000001000.00000 139 D59 -0.05433 0.00501 0.000001000.00000 140 D60 -0.05871 -0.01769 0.000001000.00000 141 D61 -0.05474 -0.01619 0.000001000.00000 142 D62 -0.05302 0.02020 0.000001000.00000 143 D63 -0.05740 -0.00250 0.000001000.00000 144 D64 -0.05343 -0.00100 0.000001000.00000 145 D65 -0.05975 0.02934 0.000001000.00000 146 D66 -0.06413 0.00663 0.000001000.00000 147 D67 -0.06016 0.00814 0.000001000.00000 148 D68 0.03602 -0.01868 0.000001000.00000 149 D69 0.04933 -0.01573 0.000001000.00000 150 D70 0.13195 -0.11960 0.000001000.00000 151 D71 0.14526 -0.11665 0.000001000.00000 152 D72 -0.01209 0.01877 0.000001000.00000 153 D73 0.00122 0.02172 0.000001000.00000 154 D74 0.09112 -0.05840 0.000001000.00000 155 D75 0.09941 -0.03689 0.000001000.00000 156 D76 0.09826 -0.03546 0.000001000.00000 157 D77 0.17046 -0.12211 0.000001000.00000 158 D78 0.17875 -0.10060 0.000001000.00000 159 D79 0.17760 -0.09917 0.000001000.00000 160 D80 0.01781 0.02184 0.000001000.00000 161 D81 0.02610 0.04335 0.000001000.00000 162 D82 0.02495 0.04478 0.000001000.00000 163 D83 -0.03507 0.02982 0.000001000.00000 164 D84 -0.05001 0.02500 0.000001000.00000 165 D85 -0.13989 0.12762 0.000001000.00000 166 D86 -0.15483 0.12280 0.000001000.00000 167 D87 0.01676 -0.01976 0.000001000.00000 168 D88 0.00181 -0.02458 0.000001000.00000 169 D89 0.00437 -0.03989 0.000001000.00000 170 D90 -0.05198 -0.01920 0.000001000.00000 171 D91 0.01883 -0.06893 0.000001000.00000 172 D92 -0.03753 -0.04824 0.000001000.00000 173 D93 0.01028 -0.05209 0.000001000.00000 174 D94 -0.04608 -0.03139 0.000001000.00000 175 D95 -0.01802 -0.00247 0.000001000.00000 176 D96 -0.00599 0.00606 0.000001000.00000 177 D97 -0.02842 -0.00893 0.000001000.00000 178 D98 -0.01640 -0.00040 0.000001000.00000 RFO step: Lambda0=1.698068616D-05 Lambda=-1.57713554D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03316935 RMS(Int)= 0.00065935 Iteration 2 RMS(Cart)= 0.00077224 RMS(Int)= 0.00030213 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00030213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82445 -0.00394 0.00000 -0.01567 -0.01545 2.80901 R2 2.66575 -0.00327 0.00000 -0.00549 -0.00557 2.66018 R3 2.30762 -0.00158 0.00000 -0.00175 -0.00175 2.30587 R4 2.66864 -0.00406 0.00000 -0.01148 -0.01131 2.65733 R5 4.08297 -0.00128 0.00000 -0.00247 -0.00236 4.08061 R6 4.96290 0.00029 0.00000 0.15471 0.15372 5.11662 R7 2.06765 -0.00131 0.00000 -0.00329 -0.00316 2.06449 R8 2.82143 -0.00437 0.00000 -0.01473 -0.01482 2.80662 R9 4.07953 -0.00093 0.00000 0.01056 0.01040 4.08993 R10 2.06582 -0.00074 0.00000 -0.00118 -0.00118 2.06463 R11 2.66667 -0.00330 0.00000 -0.00737 -0.00764 2.65903 R12 2.30787 -0.00180 0.00000 -0.00207 -0.00207 2.30580 R13 2.82155 -0.00295 0.00000 -0.00969 -0.00973 2.81183 R14 2.88333 -0.00427 0.00000 -0.01109 -0.01108 2.87225 R15 2.12995 -0.00075 0.00000 -0.00269 -0.00269 2.12726 R16 2.12058 -0.00038 0.00000 -0.00079 -0.00079 2.11979 R17 2.64298 -0.00529 0.00000 -0.01918 -0.01914 2.62384 R18 2.08450 -0.00076 0.00000 -0.00276 -0.00276 2.08174 R19 2.82401 -0.00314 0.00000 -0.01384 -0.01383 2.81018 R20 2.64137 -0.00514 0.00000 -0.01703 -0.01703 2.62434 R21 2.08545 -0.00093 0.00000 -0.00366 -0.00366 2.08179 R22 2.12757 -0.00082 0.00000 -0.00136 -0.00136 2.12622 R23 2.12192 -0.00054 0.00000 0.00066 0.00127 2.12319 R24 4.15895 0.00031 0.00000 0.03606 0.03693 4.19588 R25 2.64962 -0.00690 0.00000 -0.01683 -0.01678 2.63284 R26 2.08178 -0.00109 0.00000 -0.00371 -0.00371 2.07806 R27 2.08163 -0.00112 0.00000 -0.00339 -0.00339 2.07824 A1 1.90471 0.00010 0.00000 -0.00328 -0.00293 1.90177 A2 2.35087 -0.00008 0.00000 0.00192 0.00172 2.35260 A3 2.02757 -0.00003 0.00000 0.00126 0.00106 2.02862 A4 1.86383 0.00003 0.00000 0.00400 0.00324 1.86708 A5 1.72721 0.00108 0.00000 0.04221 0.04218 1.76939 A6 2.58356 0.00033 0.00000 0.00594 0.00422 2.58777 A7 2.09837 -0.00011 0.00000 0.00458 0.00534 2.10370 A8 1.86448 -0.00035 0.00000 0.01722 0.01725 1.88173 A9 1.67402 -0.00001 0.00000 0.03086 0.03048 1.70450 A10 2.21399 -0.00011 0.00000 -0.01370 -0.01388 2.20011 A11 1.56702 -0.00024 0.00000 -0.04096 -0.04141 1.52561 A12 1.86856 0.00012 0.00000 0.00022 0.00063 1.86918 A13 1.89061 -0.00068 0.00000 -0.02010 -0.02036 1.87025 A14 2.20046 0.00031 0.00000 0.00059 -0.00012 2.20034 A15 1.69030 0.00070 0.00000 0.05781 0.05790 1.74820 A16 2.11164 -0.00045 0.00000 -0.00059 -0.00031 2.11133 A17 1.56687 0.00002 0.00000 -0.03064 -0.03084 1.53604 A18 1.90272 0.00025 0.00000 -0.00087 -0.00098 1.90174 A19 2.35332 -0.00042 0.00000 -0.00295 -0.00292 2.35040 A20 2.02713 0.00017 0.00000 0.00376 0.00379 2.03092 A21 1.88433 -0.00049 0.00000 0.00035 0.00020 1.88453 A22 1.97730 -0.00026 0.00000 0.00312 0.00288 1.98018 A23 1.87113 0.00022 0.00000 0.00499 0.00515 1.87628 A24 1.92442 0.00020 0.00000 -0.00107 -0.00108 1.92335 A25 1.90637 -0.00014 0.00000 -0.00364 -0.00370 1.90267 A26 1.92008 0.00000 0.00000 -0.00201 -0.00183 1.91826 A27 1.86016 0.00001 0.00000 -0.00155 -0.00159 1.85857 A28 1.65600 0.00089 0.00000 0.00847 0.00824 1.66424 A29 1.70170 -0.00026 0.00000 -0.00566 -0.00549 1.69621 A30 1.71753 -0.00050 0.00000 -0.02707 -0.02712 1.69041 A31 2.08312 -0.00024 0.00000 0.00344 0.00338 2.08650 A32 2.03232 -0.00021 0.00000 0.00397 0.00399 2.03631 A33 2.09233 0.00040 0.00000 0.00262 0.00236 2.09469 A34 1.63931 0.00099 0.00000 0.01824 0.01801 1.65732 A35 1.69488 -0.00057 0.00000 -0.01810 -0.01807 1.67681 A36 1.72681 -0.00053 0.00000 -0.02622 -0.02615 1.70066 A37 2.10184 -0.00036 0.00000 -0.00382 -0.00366 2.09817 A38 2.01752 0.00009 0.00000 0.01247 0.01240 2.02992 A39 2.09417 0.00032 0.00000 0.00189 0.00143 2.09560 A40 1.98372 -0.00052 0.00000 -0.00177 -0.00234 1.98139 A41 1.91002 -0.00017 0.00000 -0.00772 -0.00786 1.90216 A42 1.91596 0.00010 0.00000 0.00058 0.00098 1.91694 A43 1.88444 0.00019 0.00000 -0.00690 -0.00661 1.87784 A44 1.90269 0.00046 0.00000 0.02399 0.02386 1.92656 A45 1.86294 -0.00004 0.00000 -0.00876 -0.00889 1.85404 A46 1.43226 -0.00042 0.00000 -0.05437 -0.05399 1.37827 A47 1.81205 -0.00075 0.00000 -0.06563 -0.06612 1.74594 A48 2.06277 0.00032 0.00000 -0.00137 -0.00154 2.06123 A49 2.10860 -0.00025 0.00000 -0.00006 0.00001 2.10860 A50 2.09959 -0.00005 0.00000 0.00061 0.00070 2.10029 A51 2.05949 0.00102 0.00000 0.00624 0.00604 2.06553 A52 2.10938 -0.00062 0.00000 -0.00354 -0.00343 2.10595 A53 2.10124 -0.00037 0.00000 -0.00273 -0.00263 2.09861 D1 -0.01665 0.00030 0.00000 0.02231 0.02251 0.00586 D2 -1.94896 0.00026 0.00000 -0.01359 -0.01415 -1.96311 D3 -2.34427 -0.00038 0.00000 -0.08238 -0.08193 -2.42620 D4 2.67585 -0.00008 0.00000 0.00836 0.00818 2.68403 D5 3.13458 0.00029 0.00000 0.03530 0.03549 -3.11311 D6 1.20227 0.00024 0.00000 -0.00060 -0.00116 1.20111 D7 0.80697 -0.00040 0.00000 -0.06939 -0.06895 0.73802 D8 -0.45610 -0.00009 0.00000 0.02135 0.02116 -0.43494 D9 -0.00500 -0.00009 0.00000 -0.01720 -0.01736 -0.02236 D10 3.12896 -0.00008 0.00000 -0.02747 -0.02762 3.10133 D11 0.03018 -0.00037 0.00000 -0.01790 -0.01808 0.01210 D12 -1.77578 -0.00094 0.00000 -0.07509 -0.07526 -1.85103 D13 2.69818 -0.00056 0.00000 -0.01762 -0.01770 2.68048 D14 1.86529 0.00071 0.00000 0.03761 0.03782 1.90311 D15 0.05933 0.00014 0.00000 -0.01958 -0.01936 0.03997 D16 -1.74990 0.00052 0.00000 0.03789 0.03820 -1.71170 D17 2.77436 0.00012 0.00000 0.02626 0.02632 2.80068 D18 -0.84083 -0.00007 0.00000 0.02654 0.02670 -0.81412 D19 -2.62349 0.00004 0.00000 -0.00940 -0.00960 -2.63309 D20 1.85374 -0.00053 0.00000 -0.06659 -0.06678 1.78696 D21 0.04451 -0.00015 0.00000 -0.00912 -0.00922 0.03529 D22 2.99630 0.00043 0.00000 0.03549 0.03616 3.03246 D23 0.87852 0.00070 0.00000 0.03878 0.03952 0.91804 D24 -1.25028 0.00065 0.00000 0.04801 0.04826 -1.20201 D25 1.06451 0.00008 0.00000 0.01013 0.01007 1.07458 D26 -1.05327 0.00035 0.00000 0.01343 0.01343 -1.03984 D27 3.10112 0.00030 0.00000 0.02265 0.02218 3.12329 D28 -1.18199 0.00037 0.00000 0.03648 0.03684 -1.14515 D29 2.98341 0.00065 0.00000 0.03977 0.04020 3.02362 D30 0.85462 0.00059 0.00000 0.04900 0.04895 0.90357 D31 1.06248 0.00041 0.00000 0.10984 0.11014 1.17262 D32 -1.30406 -0.00023 0.00000 0.01495 0.01497 -1.28908 D33 -0.03446 0.00032 0.00000 0.00816 0.00816 -0.02630 D34 3.10096 0.00020 0.00000 -0.00401 -0.00416 3.09680 D35 1.91326 -0.00012 0.00000 0.00843 0.00884 1.92211 D36 -1.23450 -0.00024 0.00000 -0.00374 -0.00348 -1.23798 D37 -2.73157 0.00027 0.00000 0.00753 0.00776 -2.72381 D38 0.40385 0.00014 0.00000 -0.00464 -0.00456 0.39929 D39 -1.15402 -0.00026 0.00000 0.01786 0.01760 -1.13642 D40 0.94903 -0.00037 0.00000 0.02210 0.02175 0.97078 D41 3.07540 -0.00015 0.00000 0.01670 0.01654 3.09193 D42 -3.08350 -0.00049 0.00000 -0.00035 -0.00050 -3.08400 D43 -0.98044 -0.00061 0.00000 0.00389 0.00364 -0.97680 D44 1.14593 -0.00038 0.00000 -0.00151 -0.00157 1.14436 D45 1.08428 -0.00009 0.00000 0.00053 0.00091 1.08519 D46 -3.09585 -0.00020 0.00000 0.00477 0.00505 -3.09080 D47 -0.96948 0.00002 0.00000 -0.00063 -0.00016 -0.96964 D48 0.02388 -0.00014 0.00000 0.00593 0.00603 0.02991 D49 -3.11283 -0.00004 0.00000 0.01557 0.01583 -3.09700 D50 1.13297 0.00019 0.00000 0.03264 0.03287 1.16584 D51 -0.63749 0.00001 0.00000 0.03354 0.03369 -0.60380 D52 2.91162 0.00005 0.00000 0.00719 0.00722 2.91884 D53 -3.04581 -0.00001 0.00000 0.03342 0.03356 -3.01225 D54 1.46691 -0.00018 0.00000 0.03432 0.03437 1.50129 D55 -1.26716 -0.00015 0.00000 0.00796 0.00791 -1.25925 D56 -1.02748 0.00023 0.00000 0.03381 0.03398 -0.99350 D57 -2.79794 0.00005 0.00000 0.03471 0.03480 -2.76314 D58 0.75117 0.00009 0.00000 0.00836 0.00834 0.75950 D59 0.09774 0.00001 0.00000 -0.04874 -0.04871 0.04903 D60 2.20580 -0.00022 0.00000 -0.06433 -0.06425 2.14155 D61 -2.03823 -0.00030 0.00000 -0.07908 -0.07893 -2.11716 D62 -1.98658 0.00000 0.00000 -0.05454 -0.05451 -2.04109 D63 0.12149 -0.00022 0.00000 -0.07013 -0.07006 0.05143 D64 2.16064 -0.00031 0.00000 -0.08488 -0.08474 2.07590 D65 2.26056 0.00007 0.00000 -0.04940 -0.04942 2.21115 D66 -1.91456 -0.00015 0.00000 -0.06499 -0.06496 -1.97952 D67 0.12460 -0.00024 0.00000 -0.07974 -0.07965 0.04495 D68 -1.14608 -0.00055 0.00000 -0.00165 -0.00167 -1.14775 D69 1.82856 -0.00048 0.00000 -0.00712 -0.00711 1.82146 D70 0.59810 0.00027 0.00000 0.00569 0.00550 0.60360 D71 -2.71044 0.00035 0.00000 0.00022 0.00006 -2.71038 D72 -2.96515 0.00009 0.00000 0.03329 0.03325 -2.93190 D73 0.00950 0.00016 0.00000 0.02782 0.02781 0.03731 D74 -1.26129 -0.00021 0.00000 0.04089 0.04089 -1.22040 D75 2.89954 0.00021 0.00000 0.05678 0.05698 2.95651 D76 0.88199 -0.00009 0.00000 0.05824 0.05859 0.94058 D77 0.49474 -0.00034 0.00000 0.03010 0.02997 0.52471 D78 -1.62762 0.00008 0.00000 0.04598 0.04605 -1.58157 D79 2.63802 -0.00022 0.00000 0.04744 0.04766 2.68568 D80 -3.03912 -0.00013 0.00000 0.05899 0.05893 -2.98019 D81 1.12170 0.00029 0.00000 0.07488 0.07502 1.19671 D82 -0.89585 -0.00001 0.00000 0.07634 0.07663 -0.81922 D83 1.14033 0.00069 0.00000 0.01694 0.01690 1.15723 D84 -1.82881 0.00055 0.00000 0.01738 0.01725 -1.81156 D85 -0.58433 -0.00005 0.00000 0.00735 0.00750 -0.57683 D86 2.72971 -0.00019 0.00000 0.00780 0.00785 2.73756 D87 2.96666 -0.00021 0.00000 -0.02507 -0.02492 2.94173 D88 -0.00249 -0.00035 0.00000 -0.02463 -0.02457 -0.02706 D89 1.48918 0.00011 0.00000 -0.00422 -0.00428 1.48490 D90 1.67551 -0.00001 0.00000 -0.02903 -0.02841 1.64711 D91 -0.69419 0.00038 0.00000 -0.01873 -0.01865 -0.71284 D92 -0.50786 0.00025 0.00000 -0.04354 -0.04277 -0.55063 D93 -2.72552 -0.00006 0.00000 -0.01812 -0.01813 -2.74366 D94 -2.53919 -0.00018 0.00000 -0.04293 -0.04226 -2.58145 D95 0.02502 -0.00012 0.00000 -0.02582 -0.02592 -0.00090 D96 2.99500 -0.00001 0.00000 -0.02635 -0.02636 2.96864 D97 -2.95052 -0.00018 0.00000 -0.02032 -0.02044 -2.97096 D98 0.01946 -0.00006 0.00000 -0.02085 -0.02088 -0.00142 Item Value Threshold Converged? Maximum Force 0.006900 0.000450 NO RMS Force 0.001178 0.000300 NO Maximum Displacement 0.133025 0.001800 NO RMS Displacement 0.033149 0.001200 NO Predicted change in Energy=-9.370681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.901801 0.109405 -0.429992 2 6 0 0.691859 0.967429 -0.526976 3 6 0 0.157791 1.072134 0.769636 4 6 0 1.045085 0.294154 1.671449 5 8 0 2.071927 -0.291911 0.908531 6 8 0 1.075257 0.083800 2.872979 7 8 0 2.744073 -0.281719 -1.221525 8 6 0 -2.386323 0.655182 -0.153832 9 6 0 -1.621167 -0.159124 0.828741 10 6 0 -0.628723 -0.287748 -1.686050 11 6 0 -1.806082 0.611606 -1.557970 12 1 0 -3.438181 0.254995 -0.179066 13 1 0 -2.458470 1.718264 0.196827 14 1 0 -2.595657 0.241511 -2.268993 15 1 0 -1.543039 1.650905 -1.894152 16 6 0 -1.025538 -1.344646 0.419314 17 6 0 -0.514556 -1.409411 -0.875220 18 1 0 -0.076038 -0.235955 -2.637604 19 1 0 -1.856287 0.000614 1.893047 20 1 0 0.104948 -2.263989 -1.184050 21 1 0 -0.814438 -2.147425 1.140594 22 1 0 -0.447249 1.897894 1.151381 23 1 0 0.601399 1.711576 -1.321693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486463 0.000000 3 C 2.325408 1.406198 0.000000 4 C 2.276873 2.326185 1.485197 0.000000 5 O 1.407708 2.356100 2.354533 1.407097 0.000000 6 O 3.404916 3.533764 2.498520 1.220178 2.234629 7 O 1.220214 2.500870 3.533622 3.404039 2.233611 8 C 4.331529 3.116398 2.738459 3.903403 4.679914 9 C 3.750709 2.908122 2.164297 2.832758 3.696341 10 C 2.852887 2.159366 2.915180 3.796451 3.745047 11 C 3.908060 2.725668 3.080038 4.319616 4.683900 12 H 5.347857 4.205453 3.807725 4.850321 5.642984 13 H 4.689701 3.318466 2.755071 4.059248 5.007177 14 H 4.860710 3.790691 4.183859 5.365152 5.671643 15 H 4.048075 2.707596 3.213030 4.610062 4.969662 16 C 3.377114 3.031601 2.713635 2.922496 3.307849 17 C 2.888565 2.688137 3.052158 3.438043 3.334736 18 H 2.984070 2.548049 3.657193 4.483957 4.146319 19 H 4.419454 3.644762 2.542975 2.924591 4.060260 20 H 3.070877 3.349370 3.866445 3.947383 3.483819 21 H 3.864968 3.840838 3.383548 3.114633 3.439169 22 H 3.349249 2.231638 1.092558 2.251558 3.346710 23 H 2.247916 1.092480 2.231441 3.341383 3.339208 6 7 8 9 10 6 O 0.000000 7 O 4.436610 0.000000 8 C 4.633638 5.323412 0.000000 9 C 3.392436 4.824306 1.487954 0.000000 10 C 4.881223 3.404640 2.515148 2.706596 0.000000 11 C 5.311686 4.649208 1.519929 2.514878 1.487083 12 H 5.451185 6.292460 1.125696 2.118658 3.233980 13 H 4.724456 5.751357 1.121744 2.150576 3.304132 14 H 6.319838 5.466596 2.165375 3.272017 2.118671 15 H 5.660109 4.750452 2.175156 3.270543 2.153522 16 C 3.531892 4.246425 2.485869 1.388476 2.388944 17 C 4.336609 3.465585 2.878621 2.385642 1.388742 18 H 5.638639 3.156010 3.507231 3.795902 1.101635 19 H 3.092109 5.562695 2.213393 1.101610 3.794733 20 H 4.786763 3.300876 3.973581 3.385448 2.166981 21 H 3.398598 4.660843 3.464242 2.168272 3.388628 22 H 2.927945 4.534967 2.647248 2.390293 3.586220 23 H 4.524320 2.928192 3.377329 3.614372 2.375554 11 12 13 14 15 11 C 0.000000 12 H 2.166171 0.000000 13 H 2.174768 1.800635 0.000000 14 H 1.125145 2.253402 2.877480 0.000000 15 H 1.123544 2.912327 2.283582 1.798583 0.000000 16 C 2.888914 2.955970 3.388836 3.494018 3.820112 17 C 2.493731 3.435471 3.835419 2.999854 3.385488 18 H 2.208398 4.193978 4.186760 2.590816 2.503009 19 H 3.505047 2.619303 2.487992 4.234061 4.143001 20 H 3.472881 4.461955 4.933181 3.840299 4.306565 21 H 3.984703 3.794358 4.305472 4.528249 4.916081 22 H 3.292651 3.662634 2.233484 4.365572 3.246079 23 H 2.657391 4.443584 3.415955 3.644124 2.220362 16 17 18 19 20 16 C 0.000000 17 C 1.393240 0.000000 18 H 3.387550 2.162243 0.000000 19 H 2.161424 3.384038 4.873608 0.000000 20 H 2.166557 1.099757 2.501699 4.294578 0.000000 21 H 1.099665 2.167510 4.298108 2.503139 2.502564 22 H 3.374078 3.879421 4.364346 2.476920 4.804210 23 H 3.875374 3.344436 2.446103 4.393423 4.008806 21 22 23 21 H 0.000000 22 H 4.061964 0.000000 23 H 4.791591 2.692670 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 1.462159 -1.141268 -0.235866 2 6 0 0.278775 -0.695368 -1.017114 3 6 0 0.287154 0.710777 -1.008405 4 6 0 1.483335 1.135506 -0.237323 5 8 0 2.153872 -0.008537 0.233279 6 8 0 1.985886 2.211590 0.042534 7 8 0 1.944434 -2.224819 0.050928 8 6 0 -2.398527 0.807220 -0.482122 9 6 0 -1.282057 1.350272 0.337999 10 6 0 -1.341007 -1.354243 0.249791 11 6 0 -2.408451 -0.710617 -0.561211 12 1 0 -3.361896 1.156513 -0.016174 13 1 0 -2.368027 1.243342 -1.515164 14 1 0 -3.398004 -1.090365 -0.183681 15 1 0 -2.335428 -1.036921 -1.633846 16 6 0 -0.848927 0.648737 1.455187 17 6 0 -0.879231 -0.743385 1.408333 18 1 0 -1.203932 -2.437651 0.104752 19 1 0 -1.090782 2.432221 0.258340 20 1 0 -0.397277 -1.334863 2.200382 21 1 0 -0.344523 1.165735 2.284375 22 1 0 -0.152077 1.361397 -1.768307 23 1 0 -0.140933 -1.331060 -1.800219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2630965 0.8536626 0.6483736 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 468.6584703982 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.002636 0.004752 0.002860 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.511934176296E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001818297 -0.000400265 -0.000959557 2 6 -0.000577710 0.003173146 -0.001314734 3 6 -0.002508442 0.002180072 -0.001109477 4 6 -0.000495086 -0.000497224 0.001844760 5 8 0.002522424 -0.001399671 0.000855147 6 8 0.000005323 -0.000771522 0.001152577 7 8 0.000406731 -0.000750086 -0.000709467 8 6 -0.001230798 0.001984298 0.001024433 9 6 -0.002485935 0.001703847 0.003836339 10 6 0.001851628 0.001501491 -0.003206346 11 6 -0.001458682 0.002125034 -0.001951303 12 1 -0.000460459 -0.000139958 0.000350265 13 1 -0.000142083 0.000517146 0.000275020 14 1 -0.000461119 -0.000386726 -0.000676706 15 1 0.000385263 -0.000537819 -0.000100637 16 6 0.000230294 -0.003489566 0.004205370 17 6 0.002190509 -0.004160861 -0.003359399 18 1 -0.000113652 -0.000383852 -0.001005888 19 1 -0.001109669 -0.000037113 0.000508805 20 1 0.000449873 -0.000880366 -0.000402083 21 1 0.000341992 -0.000646132 0.000646030 22 1 0.000458187 0.000555348 0.000520047 23 1 0.000383111 0.000740779 -0.000423197 ------------------------------------------------------------------- Cartesian Forces: Max 0.004205370 RMS 0.001584939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006098821 RMS 0.001037685 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 15 16 17 18 24 25 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05145 -0.00170 0.00290 0.00739 0.01235 Eigenvalues --- 0.01434 0.01660 0.01913 0.02070 0.02243 Eigenvalues --- 0.02953 0.03026 0.03299 0.03389 0.03532 Eigenvalues --- 0.03934 0.03969 0.04191 0.04727 0.05203 Eigenvalues --- 0.05344 0.05384 0.06318 0.06686 0.07118 Eigenvalues --- 0.07430 0.07466 0.08606 0.08773 0.08995 Eigenvalues --- 0.10237 0.10649 0.12344 0.13794 0.15642 Eigenvalues --- 0.15837 0.17807 0.21840 0.24972 0.25026 Eigenvalues --- 0.26146 0.28250 0.28810 0.29252 0.30529 Eigenvalues --- 0.31255 0.31309 0.31440 0.31486 0.32679 Eigenvalues --- 0.32718 0.33007 0.33271 0.34046 0.34098 Eigenvalues --- 0.35368 0.37736 0.39260 0.42298 0.51911 Eigenvalues --- 0.54079 0.96241 1.018731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R5 D13 D16 D19 1 0.53105 0.53043 0.14221 0.13907 -0.13101 D85 D86 D37 D20 D77 1 0.12808 0.12458 -0.12443 -0.12017 -0.11798 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00752 0.01986 0.00126 -0.05145 2 R2 -0.00219 0.01228 0.00041 -0.00170 3 R3 0.00056 0.00065 0.00039 0.00290 4 R4 0.05669 -0.10965 0.00001 0.00739 5 R5 -0.32700 0.53043 0.00087 0.01235 6 R6 0.15452 0.07622 -0.00082 0.01434 7 R7 0.00043 -0.00583 0.00062 0.01660 8 R8 0.00532 0.02240 0.00016 0.01913 9 R9 -0.37226 0.53105 -0.00013 0.02070 10 R10 0.01059 -0.00463 0.00025 0.02243 11 R11 -0.00356 0.01146 0.00015 0.02953 12 R12 0.00057 0.00170 0.00000 0.03026 13 R13 0.01864 -0.00199 0.00075 0.03299 14 R14 0.00694 0.00364 -0.00047 0.03389 15 R15 -0.00230 0.00255 0.00077 0.03532 16 R16 -0.00117 0.00128 -0.00031 0.03934 17 R17 0.04913 -0.10633 -0.00027 0.03969 18 R18 0.00614 -0.00190 -0.00047 0.04191 19 R19 0.02013 -0.01136 0.00055 0.04727 20 R20 0.04864 -0.10329 -0.00005 0.05203 21 R21 0.00613 -0.00215 0.00013 0.05344 22 R22 -0.00173 0.00218 -0.00037 0.05384 23 R23 0.00589 0.00449 0.00037 0.06318 24 R24 0.16955 -0.03736 -0.00023 0.06686 25 R25 -0.02927 0.11034 0.00024 0.07118 26 R26 -0.00213 0.00116 -0.00001 0.07430 27 R27 -0.00213 0.00068 0.00030 0.07466 28 A1 0.00902 -0.01078 -0.00003 0.08606 29 A2 -0.00575 0.00683 -0.00003 0.08773 30 A3 -0.00334 0.00393 -0.00067 0.08995 31 A4 -0.01433 0.01937 0.00010 0.10237 32 A5 0.09519 -0.00165 -0.00007 0.10649 33 A6 0.06815 -0.04330 -0.00051 0.12344 34 A7 -0.01526 0.00835 0.00025 0.13794 35 A8 0.01933 -0.02287 0.00016 0.15642 36 A9 0.01679 0.00140 -0.00018 0.15837 37 A10 -0.05224 0.03600 0.00001 0.17807 38 A11 0.05148 -0.09600 0.00019 0.21840 39 A12 -0.00620 0.01570 -0.00046 0.24972 40 A13 0.00456 -0.00855 -0.00066 0.25026 41 A14 -0.04645 0.03463 0.00113 0.26146 42 A15 0.09860 -0.01228 0.00077 0.28250 43 A16 -0.02330 0.01419 -0.00022 0.28810 44 A17 0.05674 -0.10608 0.00055 0.29252 45 A18 0.00535 -0.00925 -0.00003 0.30529 46 A19 -0.00369 0.00419 0.00044 0.31255 47 A20 -0.00171 0.00569 -0.00006 0.31309 48 A21 0.00636 -0.01426 -0.00002 0.31440 49 A22 -0.00794 0.01566 0.00055 0.31486 50 A23 0.00312 -0.00957 -0.00001 0.32679 51 A24 -0.00276 0.00670 0.00010 0.32718 52 A25 -0.00047 -0.01548 -0.00044 0.33007 53 A26 0.00450 0.00291 -0.00015 0.33271 54 A27 0.00428 -0.00194 -0.00002 0.34046 55 A28 0.06203 -0.08122 0.00010 0.34098 56 A29 0.05508 -0.01988 0.00370 0.35368 57 A30 0.02174 -0.03059 -0.00012 0.37736 58 A31 -0.03930 0.03070 -0.00052 0.39260 59 A32 0.00044 0.00378 -0.00230 0.42298 60 A33 -0.01442 0.01561 0.00623 0.51911 61 A34 0.07679 -0.07374 0.01087 0.54079 62 A35 0.03581 -0.02162 -0.00014 0.96241 63 A36 0.03534 -0.04223 0.00211 1.01873 64 A37 -0.03829 0.02873 0.000001000.00000 65 A38 -0.00165 0.00345 0.000001000.00000 66 A39 -0.01403 0.01780 0.000001000.00000 67 A40 -0.02322 0.01939 0.000001000.00000 68 A41 0.00062 -0.01648 0.000001000.00000 69 A42 0.01519 0.00569 0.000001000.00000 70 A43 0.00920 -0.01874 0.000001000.00000 71 A44 0.00254 0.00179 0.000001000.00000 72 A45 -0.00331 0.00671 0.000001000.00000 73 A46 -0.11323 0.09854 0.000001000.00000 74 A47 -0.10457 0.07392 0.000001000.00000 75 A48 -0.01652 0.01607 0.000001000.00000 76 A49 -0.00554 0.01096 0.000001000.00000 77 A50 0.02444 -0.02650 0.000001000.00000 78 A51 -0.01719 0.01737 0.000001000.00000 79 A52 -0.00460 0.01125 0.000001000.00000 80 A53 0.02434 -0.02766 0.000001000.00000 81 D1 -0.00261 -0.01602 0.000001000.00000 82 D2 -0.05851 0.00314 0.000001000.00000 83 D3 -0.17300 0.02660 0.000001000.00000 84 D4 -0.17339 0.11595 0.000001000.00000 85 D5 0.00222 -0.01458 0.000001000.00000 86 D6 -0.05368 0.00458 0.000001000.00000 87 D7 -0.16817 0.02804 0.000001000.00000 88 D8 -0.16857 0.11739 0.000001000.00000 89 D9 0.00537 0.02576 0.000001000.00000 90 D10 0.00148 0.02471 0.000001000.00000 91 D11 -0.00122 0.00050 0.000001000.00000 92 D12 -0.11152 0.01134 0.000001000.00000 93 D13 -0.16902 0.14221 0.000001000.00000 94 D14 0.10872 -0.00265 0.000001000.00000 95 D15 -0.00157 0.00819 0.000001000.00000 96 D16 -0.05908 0.13907 0.000001000.00000 97 D17 0.11166 -0.04366 0.000001000.00000 98 D18 -0.05614 0.09806 0.000001000.00000 99 D19 0.16816 -0.13101 0.000001000.00000 100 D20 0.05787 -0.12017 0.000001000.00000 101 D21 0.00037 0.01070 0.000001000.00000 102 D22 0.02073 0.01881 0.000001000.00000 103 D23 0.04024 0.00615 0.000001000.00000 104 D24 0.03963 0.00120 0.000001000.00000 105 D25 -0.01098 0.00605 0.000001000.00000 106 D26 0.00853 -0.00661 0.000001000.00000 107 D27 0.00792 -0.01156 0.000001000.00000 108 D28 0.02214 0.00735 0.000001000.00000 109 D29 0.04165 -0.00531 0.000001000.00000 110 D30 0.04104 -0.01026 0.000001000.00000 111 D31 0.18149 -0.02277 0.000001000.00000 112 D32 0.02644 0.01272 0.000001000.00000 113 D33 0.00459 0.01520 0.000001000.00000 114 D34 0.00072 0.05994 0.000001000.00000 115 D35 0.04725 0.00587 0.000001000.00000 116 D36 0.04338 0.05060 0.000001000.00000 117 D37 0.16995 -0.12443 0.000001000.00000 118 D38 0.16608 -0.07970 0.000001000.00000 119 D39 0.01476 -0.02606 0.000001000.00000 120 D40 -0.00282 -0.01470 0.000001000.00000 121 D41 -0.00085 -0.00972 0.000001000.00000 122 D42 -0.01964 -0.03558 0.000001000.00000 123 D43 -0.03722 -0.02422 0.000001000.00000 124 D44 -0.03524 -0.01924 0.000001000.00000 125 D45 -0.01328 -0.02921 0.000001000.00000 126 D46 -0.03086 -0.01785 0.000001000.00000 127 D47 -0.02888 -0.01287 0.000001000.00000 128 D48 -0.00600 -0.02580 0.000001000.00000 129 D49 -0.00289 -0.06132 0.000001000.00000 130 D50 -0.00131 0.05017 0.000001000.00000 131 D51 -0.09446 0.11546 0.000001000.00000 132 D52 0.05619 -0.02672 0.000001000.00000 133 D53 -0.00468 0.03388 0.000001000.00000 134 D54 -0.09784 0.09917 0.000001000.00000 135 D55 0.05282 -0.04301 0.000001000.00000 136 D56 0.00070 0.02975 0.000001000.00000 137 D57 -0.09245 0.09504 0.000001000.00000 138 D58 0.05821 -0.04714 0.000001000.00000 139 D59 -0.04867 -0.00105 0.000001000.00000 140 D60 -0.05159 -0.02380 0.000001000.00000 141 D61 -0.04673 -0.02194 0.000001000.00000 142 D62 -0.04719 0.01176 0.000001000.00000 143 D63 -0.05011 -0.01099 0.000001000.00000 144 D64 -0.04525 -0.00913 0.000001000.00000 145 D65 -0.05462 0.02135 0.000001000.00000 146 D66 -0.05754 -0.00139 0.000001000.00000 147 D67 -0.05268 0.00046 0.000001000.00000 148 D68 0.03645 -0.01704 0.000001000.00000 149 D69 0.05447 -0.01622 0.000001000.00000 150 D70 0.13309 -0.11708 0.000001000.00000 151 D71 0.15111 -0.11626 0.000001000.00000 152 D72 -0.01966 0.02746 0.000001000.00000 153 D73 -0.00164 0.02828 0.000001000.00000 154 D74 0.08674 -0.05337 0.000001000.00000 155 D75 0.09413 -0.03179 0.000001000.00000 156 D76 0.09155 -0.03018 0.000001000.00000 157 D77 0.16802 -0.11798 0.000001000.00000 158 D78 0.17541 -0.09640 0.000001000.00000 159 D79 0.17283 -0.09479 0.000001000.00000 160 D80 0.00716 0.03207 0.000001000.00000 161 D81 0.01455 0.05365 0.000001000.00000 162 D82 0.01197 0.05527 0.000001000.00000 163 D83 -0.03761 0.03415 0.000001000.00000 164 D84 -0.05674 0.03065 0.000001000.00000 165 D85 -0.14181 0.12808 0.000001000.00000 166 D86 -0.16093 0.12458 0.000001000.00000 167 D87 0.02281 -0.02478 0.000001000.00000 168 D88 0.00369 -0.02828 0.000001000.00000 169 D89 0.00726 -0.03912 0.000001000.00000 170 D90 -0.04397 -0.02077 0.000001000.00000 171 D91 0.02433 -0.06939 0.000001000.00000 172 D92 -0.02690 -0.05104 0.000001000.00000 173 D93 0.01401 -0.05190 0.000001000.00000 174 D94 -0.03722 -0.03355 0.000001000.00000 175 D95 -0.01535 -0.00686 0.000001000.00000 176 D96 0.00074 0.00059 0.000001000.00000 177 D97 -0.03023 -0.01149 0.000001000.00000 178 D98 -0.01413 -0.00404 0.000001000.00000 RFO step: Lambda0=3.065839731D-05 Lambda=-1.83412513D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.792 Iteration 1 RMS(Cart)= 0.03653912 RMS(Int)= 0.00142731 Iteration 2 RMS(Cart)= 0.00145531 RMS(Int)= 0.00054398 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00054397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80901 0.00308 0.00000 0.01134 0.01139 2.82040 R2 2.66018 0.00230 0.00000 0.00462 0.00464 2.66482 R3 2.30587 0.00098 0.00000 0.00154 0.00154 2.30741 R4 2.65733 0.00288 0.00000 0.01014 0.00959 2.66692 R5 4.08061 0.00168 0.00000 -0.02168 -0.02076 4.05985 R6 5.11662 0.00022 0.00000 0.18197 0.18018 5.29679 R7 2.06449 0.00072 0.00000 0.00236 0.00250 2.06699 R8 2.80662 0.00314 0.00000 0.00948 0.00943 2.81605 R9 4.08993 0.00169 0.00000 0.00562 0.00527 4.09520 R10 2.06463 0.00035 0.00000 0.00048 0.00048 2.06512 R11 2.65903 0.00270 0.00000 0.00805 0.00802 2.66705 R12 2.30580 0.00127 0.00000 0.00161 0.00161 2.30741 R13 2.81183 0.00270 0.00000 0.00885 0.00893 2.82076 R14 2.87225 0.00399 0.00000 0.01369 0.01399 2.88624 R15 2.12726 0.00047 0.00000 0.00119 0.00119 2.12844 R16 2.11979 0.00059 0.00000 0.00305 0.00305 2.12284 R17 2.62384 0.00533 0.00000 0.01986 0.02001 2.64385 R18 2.08174 0.00072 0.00000 0.00275 0.00275 2.08449 R19 2.81018 0.00323 0.00000 0.01205 0.01155 2.82173 R20 2.62434 0.00487 0.00000 0.01912 0.01921 2.64355 R21 2.08179 0.00079 0.00000 0.00246 0.00246 2.08425 R22 2.12622 0.00088 0.00000 0.00444 0.00444 2.13066 R23 2.12319 -0.00005 0.00000 -0.00228 -0.00196 2.12123 R24 4.19588 0.00016 0.00000 0.19855 0.20008 4.39595 R25 2.63284 0.00610 0.00000 0.01224 0.01249 2.64533 R26 2.07806 0.00096 0.00000 0.00339 0.00339 2.08146 R27 2.07824 0.00105 0.00000 0.00308 0.00308 2.08132 A1 1.90177 0.00001 0.00000 0.00241 0.00238 1.90415 A2 2.35260 0.00004 0.00000 -0.00204 -0.00202 2.35057 A3 2.02862 -0.00004 0.00000 -0.00047 -0.00046 2.02816 A4 1.86708 0.00002 0.00000 -0.00244 -0.00256 1.86451 A5 1.76939 -0.00043 0.00000 -0.02275 -0.02273 1.74666 A6 2.58777 0.00015 0.00000 -0.04551 -0.04567 2.54211 A7 2.10370 0.00006 0.00000 0.00312 0.00416 2.10787 A8 1.88173 0.00021 0.00000 0.00712 0.00723 1.88897 A9 1.70450 -0.00019 0.00000 0.02695 0.02626 1.73076 A10 2.20011 -0.00008 0.00000 -0.00238 -0.00331 2.19680 A11 1.52561 0.00018 0.00000 0.01653 0.01646 1.54207 A12 1.86918 -0.00017 0.00000 -0.00044 -0.00021 1.86897 A13 1.87025 0.00092 0.00000 -0.00281 -0.00319 1.86706 A14 2.20034 -0.00007 0.00000 0.00082 0.00060 2.20094 A15 1.74820 -0.00057 0.00000 -0.00889 -0.00868 1.73952 A16 2.11133 0.00017 0.00000 0.00241 0.00247 2.11380 A17 1.53604 -0.00020 0.00000 0.00503 0.00500 1.54104 A18 1.90174 -0.00001 0.00000 0.00098 0.00079 1.90253 A19 2.35040 0.00035 0.00000 0.00256 0.00265 2.35306 A20 2.03092 -0.00035 0.00000 -0.00358 -0.00349 2.02743 A21 1.88453 0.00015 0.00000 -0.00113 -0.00131 1.88322 A22 1.98018 0.00025 0.00000 -0.00042 -0.00201 1.97817 A23 1.87628 -0.00031 0.00000 0.00225 0.00285 1.87913 A24 1.92335 -0.00007 0.00000 -0.00221 -0.00184 1.92151 A25 1.90267 0.00017 0.00000 0.00081 0.00106 1.90373 A26 1.91826 -0.00002 0.00000 0.00294 0.00363 1.92188 A27 1.85857 -0.00003 0.00000 -0.00358 -0.00382 1.85475 A28 1.66424 -0.00106 0.00000 -0.02241 -0.02298 1.64126 A29 1.69621 0.00011 0.00000 0.00377 0.00444 1.70065 A30 1.69041 0.00080 0.00000 0.01212 0.01192 1.70232 A31 2.08650 0.00037 0.00000 0.01025 0.00970 2.09620 A32 2.03631 -0.00010 0.00000 -0.00388 -0.00331 2.03299 A33 2.09469 -0.00022 0.00000 -0.00398 -0.00396 2.09073 A34 1.65732 -0.00098 0.00000 0.02612 0.02534 1.68266 A35 1.67681 0.00055 0.00000 0.00889 0.00923 1.68603 A36 1.70066 0.00056 0.00000 -0.00106 -0.00055 1.70010 A37 2.09817 0.00021 0.00000 -0.01453 -0.01514 2.08304 A38 2.02992 0.00013 0.00000 0.00149 0.00155 2.03147 A39 2.09560 -0.00039 0.00000 0.00062 0.00054 2.09614 A40 1.98139 0.00049 0.00000 0.00252 0.00047 1.98185 A41 1.90216 0.00007 0.00000 -0.00316 -0.00327 1.89888 A42 1.91694 -0.00015 0.00000 0.00661 0.00828 1.92522 A43 1.87784 -0.00023 0.00000 -0.00999 -0.00876 1.86908 A44 1.92656 -0.00034 0.00000 0.00126 0.00110 1.92765 A45 1.85404 0.00013 0.00000 0.00231 0.00172 1.85576 A46 1.37827 0.00049 0.00000 -0.05737 -0.05720 1.32107 A47 1.74594 0.00066 0.00000 -0.05669 -0.05760 1.68834 A48 2.06123 -0.00047 0.00000 0.00295 0.00265 2.06388 A49 2.10860 0.00029 0.00000 -0.00239 -0.00227 2.10633 A50 2.10029 0.00019 0.00000 -0.00032 -0.00012 2.10017 A51 2.06553 -0.00068 0.00000 -0.00744 -0.00780 2.05773 A52 2.10595 0.00027 0.00000 0.00274 0.00293 2.10888 A53 2.09861 0.00038 0.00000 0.00437 0.00458 2.10318 D1 0.00586 0.00002 0.00000 0.01438 0.01443 0.02028 D2 -1.96311 -0.00004 0.00000 0.01684 0.01664 -1.94647 D3 -2.42620 0.00021 0.00000 0.04684 0.04628 -2.37992 D4 2.68403 -0.00001 0.00000 0.01024 0.00998 2.69400 D5 -3.11311 -0.00020 0.00000 0.02007 0.02031 -3.09280 D6 1.20111 -0.00026 0.00000 0.02253 0.02252 1.22363 D7 0.73802 -0.00001 0.00000 0.05252 0.05216 0.79018 D8 -0.43494 -0.00023 0.00000 0.01592 0.01586 -0.41908 D9 -0.02236 0.00002 0.00000 -0.02190 -0.02199 -0.04435 D10 3.10133 0.00020 0.00000 -0.02643 -0.02668 3.07465 D11 0.01210 -0.00005 0.00000 -0.00140 -0.00137 0.01073 D12 -1.85103 0.00028 0.00000 0.00996 0.00979 -1.84124 D13 2.68048 -0.00016 0.00000 0.00522 0.00548 2.68597 D14 1.90311 -0.00044 0.00000 -0.02523 -0.02520 1.87791 D15 0.03997 -0.00011 0.00000 -0.01387 -0.01404 0.02593 D16 -1.71170 -0.00055 0.00000 -0.01861 -0.01835 -1.73004 D17 2.80068 -0.00004 0.00000 -0.04378 -0.04459 2.75608 D18 -0.81412 -0.00014 0.00000 -0.03716 -0.03774 -0.85186 D19 -2.63309 -0.00007 0.00000 0.00116 0.00079 -2.63230 D20 1.78696 0.00026 0.00000 0.01251 0.01195 1.79891 D21 0.03529 -0.00018 0.00000 0.00777 0.00765 0.04294 D22 3.03246 -0.00024 0.00000 -0.00935 -0.00976 3.02270 D23 0.91804 -0.00037 0.00000 -0.00063 -0.00075 0.91729 D24 -1.20201 -0.00021 0.00000 -0.00299 -0.00322 -1.20524 D25 1.07458 -0.00015 0.00000 0.00064 0.00035 1.07493 D26 -1.03984 -0.00028 0.00000 0.00935 0.00936 -1.03048 D27 3.12329 -0.00011 0.00000 0.00700 0.00688 3.13018 D28 -1.14515 -0.00017 0.00000 -0.00425 -0.00383 -1.14898 D29 3.02362 -0.00030 0.00000 0.00446 0.00518 3.02880 D30 0.90357 -0.00013 0.00000 0.00211 0.00270 0.90627 D31 1.17262 0.00005 0.00000 0.01436 0.01498 1.18760 D32 -1.28908 0.00021 0.00000 0.04845 0.04894 -1.24014 D33 -0.02630 0.00007 0.00000 -0.01204 -0.01210 -0.03840 D34 3.09680 -0.00003 0.00000 -0.01497 -0.01487 3.08193 D35 1.92211 0.00079 0.00000 -0.01883 -0.01911 1.90299 D36 -1.23798 0.00069 0.00000 -0.02176 -0.02188 -1.25986 D37 -2.72381 0.00024 0.00000 -0.01779 -0.01798 -2.74179 D38 0.39929 0.00014 0.00000 -0.02072 -0.02075 0.37854 D39 -1.13642 0.00011 0.00000 0.00086 0.00153 -1.13489 D40 0.97078 0.00030 0.00000 0.00752 0.00765 0.97842 D41 3.09193 0.00028 0.00000 0.00692 0.00728 3.09921 D42 -3.08400 0.00024 0.00000 0.00581 0.00620 -3.07780 D43 -0.97680 0.00043 0.00000 0.01247 0.01232 -0.96448 D44 1.14436 0.00041 0.00000 0.01188 0.01195 1.15631 D45 1.08519 0.00014 0.00000 0.00302 0.00335 1.08854 D46 -3.09080 0.00033 0.00000 0.00968 0.00947 -3.08133 D47 -0.96964 0.00031 0.00000 0.00908 0.00910 -0.96054 D48 0.02991 -0.00005 0.00000 0.02104 0.02111 0.05103 D49 -3.09700 0.00002 0.00000 0.02330 0.02324 -3.07376 D50 1.16584 -0.00025 0.00000 0.06850 0.06891 1.23475 D51 -0.60380 0.00019 0.00000 0.07534 0.07560 -0.52820 D52 2.91884 0.00008 0.00000 0.06969 0.06977 2.98861 D53 -3.01225 -0.00009 0.00000 0.07081 0.07095 -2.94131 D54 1.50129 0.00034 0.00000 0.07764 0.07764 1.57893 D55 -1.25925 0.00023 0.00000 0.07200 0.07181 -1.18744 D56 -0.99350 -0.00035 0.00000 0.06665 0.06703 -0.92647 D57 -2.76314 0.00009 0.00000 0.07348 0.07372 -2.68942 D58 0.75950 -0.00002 0.00000 0.06784 0.06789 0.82740 D59 0.04903 -0.00017 0.00000 -0.11170 -0.11177 -0.06273 D60 2.14155 -0.00009 0.00000 -0.12495 -0.12482 2.01673 D61 -2.11716 0.00003 0.00000 -0.12028 -0.11999 -2.23716 D62 -2.04109 -0.00006 0.00000 -0.11484 -0.11481 -2.15590 D63 0.05143 0.00002 0.00000 -0.12809 -0.12786 -0.07643 D64 2.07590 0.00014 0.00000 -0.12343 -0.12304 1.95286 D65 2.21115 -0.00010 0.00000 -0.11265 -0.11286 2.09828 D66 -1.97952 -0.00002 0.00000 -0.12590 -0.12592 -2.10544 D67 0.04495 0.00010 0.00000 -0.12124 -0.12109 -0.07614 D68 -1.14775 0.00068 0.00000 0.01480 0.01471 -1.13304 D69 1.82146 0.00068 0.00000 0.01634 0.01643 1.83789 D70 0.60360 -0.00041 0.00000 -0.00685 -0.00739 0.59620 D71 -2.71038 -0.00042 0.00000 -0.00530 -0.00567 -2.71605 D72 -2.93190 -0.00027 0.00000 -0.00085 -0.00109 -2.93300 D73 0.03731 -0.00028 0.00000 0.00069 0.00063 0.03793 D74 -1.22040 0.00017 0.00000 0.07385 0.07418 -1.14622 D75 2.95651 -0.00007 0.00000 0.08318 0.08402 3.04053 D76 0.94058 0.00008 0.00000 0.08539 0.08632 1.02689 D77 0.52471 0.00026 0.00000 0.09735 0.09705 0.62176 D78 -1.58157 0.00002 0.00000 0.10668 0.10689 -1.47468 D79 2.68568 0.00017 0.00000 0.10889 0.10919 2.79487 D80 -2.98019 0.00003 0.00000 0.06120 0.06120 -2.91899 D81 1.19671 -0.00021 0.00000 0.07053 0.07104 1.26776 D82 -0.81922 -0.00006 0.00000 0.07274 0.07334 -0.74588 D83 1.15723 -0.00066 0.00000 0.00394 0.00356 1.16079 D84 -1.81156 -0.00058 0.00000 0.00563 0.00502 -1.80655 D85 -0.57683 0.00012 0.00000 -0.02920 -0.02842 -0.60525 D86 2.73756 0.00020 0.00000 -0.02750 -0.02696 2.71060 D87 2.94173 0.00025 0.00000 0.00830 0.00874 2.95047 D88 -0.02706 0.00033 0.00000 0.01000 0.01019 -0.01687 D89 1.48490 -0.00008 0.00000 -0.01732 -0.01750 1.46740 D90 1.64711 -0.00007 0.00000 -0.05502 -0.05368 1.59343 D91 -0.71284 -0.00036 0.00000 -0.02622 -0.02492 -0.73776 D92 -0.55063 -0.00035 0.00000 -0.06392 -0.06110 -0.61174 D93 -2.74366 0.00001 0.00000 -0.01634 -0.01608 -2.75974 D94 -2.58145 0.00002 0.00000 -0.05405 -0.05226 -2.63371 D95 -0.00090 0.00021 0.00000 -0.01363 -0.01374 -0.01464 D96 2.96864 0.00012 0.00000 -0.01547 -0.01535 2.95330 D97 -2.97096 0.00020 0.00000 -0.01495 -0.01523 -2.98619 D98 -0.00142 0.00011 0.00000 -0.01680 -0.01684 -0.01826 Item Value Threshold Converged? Maximum Force 0.006099 0.000450 NO RMS Force 0.001038 0.000300 NO Maximum Displacement 0.216377 0.001800 NO RMS Displacement 0.036628 0.001200 NO Predicted change in Energy=-8.107889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.892828 0.113985 -0.432112 2 6 0 0.685078 0.986545 -0.518791 3 6 0 0.152342 1.077533 0.784898 4 6 0 1.037317 0.275842 1.676398 5 8 0 2.051538 -0.323353 0.899093 6 8 0 1.078156 0.055915 2.876764 7 8 0 2.741370 -0.258963 -1.226970 8 6 0 -2.368032 0.687123 -0.150596 9 6 0 -1.626175 -0.159871 0.829375 10 6 0 -0.605792 -0.273236 -1.685900 11 6 0 -1.822462 0.585083 -1.573512 12 1 0 -3.444076 0.354416 -0.144199 13 1 0 -2.367852 1.758447 0.187344 14 1 0 -2.613267 0.127009 -2.233848 15 1 0 -1.619853 1.608647 -1.987385 16 6 0 -1.026868 -1.353498 0.412879 17 6 0 -0.492327 -1.410772 -0.879625 18 1 0 -0.046817 -0.209658 -2.634567 19 1 0 -1.876799 -0.014750 1.893744 20 1 0 0.139580 -2.259168 -1.186179 21 1 0 -0.834241 -2.166171 1.130981 22 1 0 -0.449787 1.900176 1.178520 23 1 0 0.598532 1.746259 -1.300937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492492 0.000000 3 C 2.332130 1.411273 0.000000 4 C 2.281208 2.334100 1.490188 0.000000 5 O 1.410163 2.365045 2.362724 1.411340 0.000000 6 O 3.408184 3.542650 2.505341 1.221030 2.236626 7 O 1.221029 2.506221 3.540749 3.408718 2.236103 8 C 4.308441 3.089774 2.716589 3.886317 4.653547 9 C 3.748297 2.910964 2.167088 2.828689 3.682005 10 C 2.822239 2.148381 2.916195 3.782373 3.707574 11 C 3.915113 2.749794 3.115198 4.340032 4.684752 12 H 5.350070 4.194023 3.784223 4.837730 5.634679 13 H 4.608837 3.227204 2.678076 4.001322 4.936748 14 H 4.852970 3.815666 4.202966 5.351537 5.637247 15 H 4.122114 2.802943 3.332913 4.718074 5.054057 16 C 3.375225 3.045418 2.727425 2.917548 3.282405 17 C 2.866028 2.695108 3.062335 3.423117 3.289007 18 H 2.952588 2.538323 3.659135 4.471631 4.111299 19 H 4.431282 3.658706 2.557349 2.936622 4.064036 20 H 3.045382 3.358218 3.875421 3.927666 3.428021 21 H 3.883204 3.869069 3.408040 3.124682 3.431832 22 H 3.357448 2.236852 1.092812 2.257835 3.358390 23 H 2.257073 1.093805 2.235395 3.349505 3.351813 6 7 8 9 10 6 O 0.000000 7 O 4.439151 0.000000 8 C 4.630285 5.306566 0.000000 9 C 3.398790 4.828439 1.492679 0.000000 10 C 4.874620 3.378508 2.526843 2.716734 0.000000 11 C 5.338404 4.654145 1.527334 2.523361 1.493194 12 H 5.446642 6.309388 1.126324 2.125348 3.290387 13 H 4.691116 5.672246 1.123360 2.154584 3.277443 14 H 6.304761 5.462135 2.171131 3.231097 2.119056 15 H 5.774961 4.804838 2.186955 3.325933 2.158865 16 C 3.533879 4.252849 2.506064 1.399066 2.397737 17 C 4.327591 3.450233 2.907045 2.402300 1.398907 18 H 5.631240 3.123739 3.516016 3.807329 1.102935 19 H 3.114976 5.579065 2.216587 1.103065 3.807377 20 H 4.769490 3.282042 4.005144 3.404027 2.179272 21 H 3.412138 4.688535 3.483710 2.177927 3.401501 22 H 2.935973 4.542218 2.630155 2.397830 3.599022 23 H 4.532161 2.935667 3.353439 3.622276 2.382636 11 12 13 14 15 11 C 0.000000 12 H 2.173885 0.000000 13 H 2.185142 1.799856 0.000000 14 H 1.127497 2.260219 2.929845 0.000000 15 H 1.122508 2.880663 2.304644 1.800796 0.000000 16 C 2.887354 3.011678 3.396072 3.422533 3.858393 17 C 2.496833 3.517039 3.834053 2.949081 3.408128 18 H 2.215935 4.249881 4.150160 2.619273 2.489884 19 H 3.519178 2.597278 2.509415 4.195176 4.214807 20 H 3.476981 4.556219 4.931025 3.790728 4.324064 21 H 3.982494 3.845866 4.317990 4.443612 4.958895 22 H 3.344755 3.620046 2.163676 4.412372 3.387772 23 H 2.698858 4.429215 3.318819 3.715904 2.326237 16 17 18 19 20 16 C 0.000000 17 C 1.399851 0.000000 18 H 3.399383 2.172781 0.000000 19 H 2.169698 3.399590 4.887988 0.000000 20 H 2.176654 1.101389 2.516559 4.311509 0.000000 21 H 1.101459 2.174872 4.315940 2.509451 2.515194 22 H 3.391994 3.898737 4.376462 2.492961 4.820716 23 H 3.897125 3.366648 2.453702 4.408446 4.033268 21 22 23 21 H 0.000000 22 H 4.084758 0.000000 23 H 4.824331 2.696362 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 1.447142 -1.147363 -0.242734 2 6 0 0.267150 -0.690706 -1.034325 3 6 0 0.286836 0.720358 -1.019999 4 6 0 1.483971 1.133534 -0.234624 5 8 0 2.134896 -0.020196 0.252291 6 8 0 2.002870 2.202881 0.044937 7 8 0 1.929491 -2.235636 0.029139 8 6 0 -2.379522 0.814431 -0.508588 9 6 0 -1.277129 1.361175 0.336334 10 6 0 -1.324568 -1.353683 0.247250 11 6 0 -2.433854 -0.711901 -0.519059 12 1 0 -3.351302 1.214584 -0.103462 13 1 0 -2.291444 1.205095 -1.558141 14 1 0 -3.400645 -1.044303 -0.043589 15 1 0 -2.453569 -1.093782 -1.574427 16 6 0 -0.840379 0.655611 1.462750 17 6 0 -0.855425 -0.743354 1.415301 18 1 0 -1.187006 -2.437482 0.095846 19 1 0 -1.094749 2.446710 0.264899 20 1 0 -0.359995 -1.334751 2.201340 21 1 0 -0.346862 1.178585 2.297107 22 1 0 -0.145915 1.378133 -1.777822 23 1 0 -0.151906 -1.317783 -1.826521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2556987 0.8556482 0.6495709 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 468.2891447147 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000370 -0.001700 0.002172 Ang= 0.32 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) = -0.510515236993E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037875 0.001728439 0.001026593 2 6 -0.000326836 -0.001735057 0.000723595 3 6 -0.000227984 -0.003598650 -0.000983911 4 6 0.000092400 0.000385956 -0.001463982 5 8 -0.001373715 0.002639361 -0.000687686 6 8 -0.000568645 -0.000341849 -0.001535997 7 8 -0.001449146 -0.000376604 0.000579643 8 6 0.001785751 -0.001510858 -0.001397984 9 6 0.003126084 -0.002467329 -0.002691667 10 6 -0.000167019 -0.001317622 0.003530834 11 6 0.000034787 -0.001334079 0.001769145 12 1 0.000531537 -0.000149139 -0.000212411 13 1 -0.000000143 -0.000667320 -0.000540810 14 1 0.000455683 0.000436188 0.000326160 15 1 0.000640031 -0.000516132 0.001210737 16 6 -0.000279522 0.004033490 -0.002771400 17 6 -0.002390627 0.003873681 0.002824946 18 1 -0.000701949 -0.000553168 0.000317245 19 1 -0.000468445 -0.000259424 -0.000872890 20 1 -0.000807094 0.000629919 0.000189629 21 1 -0.000063646 0.000839088 -0.000505919 22 1 0.001636549 0.000407213 0.000654578 23 1 0.000484072 -0.000146103 0.000511553 ------------------------------------------------------------------- Cartesian Forces: Max 0.004033490 RMS 0.001487045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005889580 RMS 0.000974463 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 26 27 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05213 0.00084 0.00195 0.00714 0.01261 Eigenvalues --- 0.01448 0.01681 0.01913 0.02075 0.02243 Eigenvalues --- 0.02972 0.03021 0.03332 0.03406 0.03600 Eigenvalues --- 0.03913 0.03985 0.04167 0.04785 0.05193 Eigenvalues --- 0.05336 0.05436 0.06273 0.06725 0.07088 Eigenvalues --- 0.07408 0.07486 0.08546 0.08747 0.09017 Eigenvalues --- 0.10305 0.10680 0.12261 0.13716 0.15640 Eigenvalues --- 0.15835 0.17838 0.21778 0.24952 0.24985 Eigenvalues --- 0.26128 0.28308 0.28932 0.29481 0.30620 Eigenvalues --- 0.31259 0.31311 0.31442 0.31487 0.32679 Eigenvalues --- 0.32720 0.33025 0.33308 0.34046 0.34100 Eigenvalues --- 0.35468 0.37748 0.39258 0.42355 0.52109 Eigenvalues --- 0.54619 0.96242 1.019041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D19 D13 D85 1 0.53151 0.52925 -0.13634 0.13597 0.12750 D16 D86 D20 D77 D8 1 0.12514 0.12453 -0.12382 -0.12206 0.12113 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00563 0.02085 -0.00102 -0.05213 2 R2 -0.00139 0.01259 -0.00055 0.00084 3 R3 0.00034 0.00065 -0.00070 0.00195 4 R4 0.05466 -0.10933 -0.00051 0.00714 5 R5 -0.33236 0.53151 0.00094 0.01261 6 R6 0.11971 0.05986 -0.00082 0.01448 7 R7 0.00226 -0.00615 -0.00032 0.01681 8 R8 0.00524 0.02385 0.00011 0.01913 9 R9 -0.37935 0.52925 -0.00011 0.02075 10 R10 0.01128 -0.00430 -0.00004 0.02243 11 R11 -0.00224 0.01145 0.00002 0.02972 12 R12 0.00034 0.00159 0.00008 0.03021 13 R13 0.02257 -0.00386 0.00006 0.03332 14 R14 0.00730 0.00293 -0.00015 0.03406 15 R15 -0.00259 0.00223 0.00024 0.03600 16 R16 -0.00154 0.00164 0.00004 0.03913 17 R17 0.04984 -0.10588 0.00011 0.03985 18 R18 0.00627 -0.00195 -0.00030 0.04167 19 R19 0.02050 -0.01174 0.00046 0.04785 20 R20 0.04841 -0.10507 -0.00007 0.05193 21 R21 0.00629 -0.00247 0.00019 0.05336 22 R22 -0.00238 0.00177 0.00005 0.05436 23 R23 0.01278 0.00356 0.00004 0.06273 24 R24 0.14602 -0.06694 0.00007 0.06725 25 R25 -0.03137 0.10907 -0.00045 0.07088 26 R26 -0.00264 0.00109 -0.00013 0.07408 27 R27 -0.00261 0.00058 -0.00030 0.07486 28 A1 0.00609 -0.00935 -0.00028 0.08546 29 A2 -0.00441 0.00627 -0.00029 0.08747 30 A3 -0.00174 0.00302 -0.00008 0.09017 31 A4 -0.01034 0.01854 0.00014 0.10305 32 A5 0.09882 -0.00769 -0.00005 0.10680 33 A6 0.07316 -0.04386 -0.00006 0.12261 34 A7 -0.02019 0.00965 -0.00028 0.13716 35 A8 0.02003 -0.02451 0.00010 0.15640 36 A9 0.01617 0.00280 0.00002 0.15835 37 A10 -0.05547 0.03793 0.00035 0.17838 38 A11 0.05422 -0.09266 -0.00039 0.21778 39 A12 -0.00774 0.01578 0.00081 0.24952 40 A13 0.00447 -0.00673 0.00059 0.24985 41 A14 -0.04707 0.03391 0.00070 0.26128 42 A15 0.10307 -0.01442 -0.00118 0.28308 43 A16 -0.02338 0.01206 0.00007 0.28932 44 A17 0.05960 -0.10223 -0.00022 0.29481 45 A18 0.00492 -0.00842 0.00028 0.30620 46 A19 -0.00397 0.00394 -0.00046 0.31259 47 A20 -0.00103 0.00522 0.00004 0.31311 48 A21 0.00763 -0.01480 -0.00026 0.31442 49 A22 -0.00791 0.01416 -0.00048 0.31487 50 A23 0.00353 -0.00897 -0.00011 0.32679 51 A24 -0.00346 0.00629 -0.00011 0.32720 52 A25 -0.00124 -0.01398 0.00037 0.33025 53 A26 0.00482 0.00278 0.00002 0.33308 54 A27 0.00507 -0.00187 -0.00002 0.34046 55 A28 0.06398 -0.07942 -0.00016 0.34100 56 A29 0.05611 -0.02287 -0.00309 0.35468 57 A30 0.02446 -0.02785 0.00088 0.37748 58 A31 -0.04048 0.02955 0.00032 0.39258 59 A32 0.00110 0.00295 0.00281 0.42355 60 A33 -0.01519 0.01618 -0.00475 0.52109 61 A34 0.07307 -0.07781 -0.01066 0.54619 62 A35 0.03779 -0.02013 0.00005 0.96242 63 A36 0.04052 -0.04029 -0.00239 1.01904 64 A37 -0.03925 0.03215 0.000001000.00000 65 A38 -0.00543 0.00456 0.000001000.00000 66 A39 -0.01604 0.01851 0.000001000.00000 67 A40 -0.02812 0.02225 0.000001000.00000 68 A41 0.00142 -0.01471 0.000001000.00000 69 A42 0.01780 0.00344 0.000001000.00000 70 A43 0.01218 -0.01756 0.000001000.00000 71 A44 0.00272 -0.00371 0.000001000.00000 72 A45 -0.00486 0.00857 0.000001000.00000 73 A46 -0.10441 0.10218 0.000001000.00000 74 A47 -0.09686 0.08140 0.000001000.00000 75 A48 -0.01699 0.01635 0.000001000.00000 76 A49 -0.00547 0.01097 0.000001000.00000 77 A50 0.02535 -0.02686 0.000001000.00000 78 A51 -0.01772 0.01827 0.000001000.00000 79 A52 -0.00457 0.01062 0.000001000.00000 80 A53 0.02547 -0.02800 0.000001000.00000 81 D1 -0.00386 -0.01796 0.000001000.00000 82 D2 -0.06218 0.00599 0.000001000.00000 83 D3 -0.17149 0.01791 0.000001000.00000 84 D4 -0.18221 0.11832 0.000001000.00000 85 D5 -0.00110 -0.01515 0.000001000.00000 86 D6 -0.05942 0.00880 0.000001000.00000 87 D7 -0.16873 0.02072 0.000001000.00000 88 D8 -0.17945 0.12113 0.000001000.00000 89 D9 0.00865 0.03115 0.000001000.00000 90 D10 0.00638 0.02903 0.000001000.00000 91 D11 -0.00258 -0.00130 0.000001000.00000 92 D12 -0.11694 0.01122 0.000001000.00000 93 D13 -0.17789 0.13597 0.000001000.00000 94 D14 0.11316 -0.01213 0.000001000.00000 95 D15 -0.00120 0.00039 0.000001000.00000 96 D16 -0.06216 0.12514 0.000001000.00000 97 D17 0.11771 -0.04473 0.000001000.00000 98 D18 -0.05760 0.09254 0.000001000.00000 99 D19 0.17431 -0.13634 0.000001000.00000 100 D20 0.05995 -0.12382 0.000001000.00000 101 D21 -0.00101 0.00093 0.000001000.00000 102 D22 0.02722 0.02409 0.000001000.00000 103 D23 0.04528 0.01075 0.000001000.00000 104 D24 0.04461 0.00487 0.000001000.00000 105 D25 -0.00980 0.01483 0.000001000.00000 106 D26 0.00826 0.00149 0.000001000.00000 107 D27 0.00760 -0.00439 0.000001000.00000 108 D28 0.02419 0.01575 0.000001000.00000 109 D29 0.04226 0.00241 0.000001000.00000 110 D30 0.04159 -0.00348 0.000001000.00000 111 D31 0.17716 -0.01717 0.000001000.00000 112 D32 0.02353 0.01230 0.000001000.00000 113 D33 0.00816 0.02012 0.000001000.00000 114 D34 0.00316 0.06660 0.000001000.00000 115 D35 0.05149 0.01186 0.000001000.00000 116 D36 0.04649 0.05833 0.000001000.00000 117 D37 0.18083 -0.11583 0.000001000.00000 118 D38 0.17582 -0.06936 0.000001000.00000 119 D39 0.01530 -0.01769 0.000001000.00000 120 D40 -0.00452 -0.00668 0.000001000.00000 121 D41 -0.00132 -0.00183 0.000001000.00000 122 D42 -0.01825 -0.02715 0.000001000.00000 123 D43 -0.03807 -0.01614 0.000001000.00000 124 D44 -0.03487 -0.01129 0.000001000.00000 125 D45 -0.01236 -0.01989 0.000001000.00000 126 D46 -0.03218 -0.00889 0.000001000.00000 127 D47 -0.02898 -0.00404 0.000001000.00000 128 D48 -0.01014 -0.03224 0.000001000.00000 129 D49 -0.00613 -0.06899 0.000001000.00000 130 D50 -0.00831 0.04489 0.000001000.00000 131 D51 -0.10518 0.11419 0.000001000.00000 132 D52 0.05273 -0.02735 0.000001000.00000 133 D53 -0.01239 0.03000 0.000001000.00000 134 D54 -0.10925 0.09931 0.000001000.00000 135 D55 0.04866 -0.04224 0.000001000.00000 136 D56 -0.00622 0.02610 0.000001000.00000 137 D57 -0.10309 0.09540 0.000001000.00000 138 D58 0.05483 -0.04614 0.000001000.00000 139 D59 -0.03420 0.00292 0.000001000.00000 140 D60 -0.03565 -0.01529 0.000001000.00000 141 D61 -0.03068 -0.01156 0.000001000.00000 142 D62 -0.03269 0.01486 0.000001000.00000 143 D63 -0.03415 -0.00335 0.000001000.00000 144 D64 -0.02917 0.00038 0.000001000.00000 145 D65 -0.04083 0.02363 0.000001000.00000 146 D66 -0.04228 0.00543 0.000001000.00000 147 D67 -0.03731 0.00916 0.000001000.00000 148 D68 0.03580 -0.01993 0.000001000.00000 149 D69 0.05739 -0.01951 0.000001000.00000 150 D70 0.13615 -0.12071 0.000001000.00000 151 D71 0.15774 -0.12028 0.000001000.00000 152 D72 -0.02376 0.02283 0.000001000.00000 153 D73 -0.00216 0.02325 0.000001000.00000 154 D74 0.07856 -0.05945 0.000001000.00000 155 D75 0.08559 -0.04263 0.000001000.00000 156 D76 0.08314 -0.04107 0.000001000.00000 157 D77 0.15739 -0.12206 0.000001000.00000 158 D78 0.16441 -0.10524 0.000001000.00000 159 D79 0.16197 -0.10368 0.000001000.00000 160 D80 -0.00504 0.02659 0.000001000.00000 161 D81 0.00198 0.04340 0.000001000.00000 162 D82 -0.00047 0.04496 0.000001000.00000 163 D83 -0.04062 0.03184 0.000001000.00000 164 D84 -0.06366 0.02886 0.000001000.00000 165 D85 -0.13964 0.12750 0.000001000.00000 166 D86 -0.16268 0.12453 0.000001000.00000 167 D87 0.02672 -0.02368 0.000001000.00000 168 D88 0.00369 -0.02665 0.000001000.00000 169 D89 0.01118 -0.04179 0.000001000.00000 170 D90 -0.03450 -0.02381 0.000001000.00000 171 D91 0.03251 -0.07041 0.000001000.00000 172 D92 -0.01317 -0.05243 0.000001000.00000 173 D93 0.01945 -0.05256 0.000001000.00000 174 D94 -0.02623 -0.03458 0.000001000.00000 175 D95 -0.01262 -0.00427 0.000001000.00000 176 D96 0.00722 0.00270 0.000001000.00000 177 D97 -0.03103 -0.00850 0.000001000.00000 178 D98 -0.01119 -0.00153 0.000001000.00000 RFO step: Lambda0=1.995967895D-05 Lambda=-8.41494017D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02671837 RMS(Int)= 0.00044065 Iteration 2 RMS(Cart)= 0.00049507 RMS(Int)= 0.00016808 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00016808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82040 -0.00267 0.00000 -0.00523 -0.00519 2.81521 R2 2.66482 -0.00229 0.00000 -0.00153 -0.00149 2.66333 R3 2.30741 -0.00127 0.00000 -0.00076 -0.00076 2.30665 R4 2.66692 -0.00260 0.00000 -0.00407 -0.00418 2.66274 R5 4.05985 -0.00108 0.00000 0.02255 0.02278 4.08263 R6 5.29679 -0.00094 0.00000 -0.13352 -0.13398 5.16282 R7 2.06699 -0.00049 0.00000 -0.00132 -0.00143 2.06556 R8 2.81605 -0.00287 0.00000 -0.00031 -0.00035 2.81569 R9 4.09520 -0.00129 0.00000 -0.01084 -0.01093 4.08427 R10 2.06512 -0.00036 0.00000 0.00047 0.00047 2.06558 R11 2.66705 -0.00234 0.00000 -0.00348 -0.00349 2.66356 R12 2.30741 -0.00147 0.00000 -0.00077 -0.00077 2.30664 R13 2.82076 -0.00246 0.00000 -0.00287 -0.00275 2.81800 R14 2.88624 -0.00411 0.00000 -0.00597 -0.00578 2.88046 R15 2.12844 -0.00046 0.00000 -0.00020 -0.00020 2.12824 R16 2.12284 -0.00080 0.00000 -0.00137 -0.00137 2.12147 R17 2.64385 -0.00589 0.00000 -0.00792 -0.00798 2.63587 R18 2.08449 -0.00077 0.00000 -0.00094 -0.00094 2.08355 R19 2.82173 -0.00278 0.00000 -0.00331 -0.00310 2.81863 R20 2.64355 -0.00445 0.00000 -0.00879 -0.00883 2.63472 R21 2.08425 -0.00066 0.00000 -0.00085 -0.00085 2.08340 R22 2.13066 -0.00069 0.00000 -0.00206 -0.00206 2.12860 R23 2.12123 -0.00036 0.00000 -0.00009 0.00023 2.12147 R24 4.39595 0.00017 0.00000 -0.16933 -0.16919 4.22677 R25 2.64533 -0.00513 0.00000 -0.00342 -0.00353 2.64181 R26 2.08146 -0.00096 0.00000 -0.00114 -0.00114 2.08031 R27 2.08132 -0.00100 0.00000 -0.00106 -0.00106 2.08026 A1 1.90415 -0.00014 0.00000 -0.00112 -0.00133 1.90281 A2 2.35057 0.00002 0.00000 0.00133 0.00136 2.35193 A3 2.02816 0.00013 0.00000 0.00020 0.00024 2.02840 A4 1.86451 0.00010 0.00000 0.00329 0.00326 1.86777 A5 1.74666 0.00039 0.00000 -0.00043 -0.00007 1.74659 A6 2.54211 -0.00013 0.00000 0.00280 0.00218 2.54428 A7 2.10787 -0.00038 0.00000 -0.00435 -0.00421 2.10366 A8 1.88897 -0.00067 0.00000 -0.00988 -0.01010 1.87887 A9 1.73076 -0.00011 0.00000 0.00969 0.00979 1.74055 A10 2.19680 0.00024 0.00000 0.00363 0.00346 2.20026 A11 1.54207 0.00031 0.00000 0.00417 0.00418 1.54625 A12 1.86897 0.00008 0.00000 -0.00189 -0.00204 1.86693 A13 1.86706 -0.00038 0.00000 0.01025 0.00997 1.87703 A14 2.20094 0.00023 0.00000 0.00078 0.00058 2.20151 A15 1.73952 0.00013 0.00000 0.01179 0.01208 1.75160 A16 2.11380 -0.00039 0.00000 -0.01168 -0.01173 2.10207 A17 1.54104 0.00035 0.00000 0.00469 0.00473 1.54577 A18 1.90253 -0.00002 0.00000 0.00083 0.00054 1.90307 A19 2.35306 -0.00006 0.00000 -0.00117 -0.00103 2.35202 A20 2.02743 0.00008 0.00000 0.00045 0.00059 2.02802 A21 1.88322 0.00001 0.00000 0.00121 0.00091 1.88414 A22 1.97817 -0.00002 0.00000 0.00425 0.00400 1.98217 A23 1.87913 0.00005 0.00000 -0.00369 -0.00363 1.87550 A24 1.92151 0.00017 0.00000 -0.00083 -0.00074 1.92077 A25 1.90373 -0.00025 0.00000 0.00016 0.00026 1.90399 A26 1.92188 -0.00005 0.00000 -0.00259 -0.00253 1.91936 A27 1.85475 0.00011 0.00000 0.00260 0.00256 1.85731 A28 1.64126 0.00057 0.00000 0.01362 0.01339 1.65465 A29 1.70065 -0.00006 0.00000 -0.01343 -0.01332 1.68733 A30 1.70232 -0.00014 0.00000 0.01011 0.01022 1.71254 A31 2.09620 -0.00027 0.00000 -0.00208 -0.00211 2.09409 A32 2.03299 -0.00008 0.00000 -0.00495 -0.00493 2.02806 A33 2.09073 0.00020 0.00000 0.00333 0.00331 2.09404 A34 1.68266 0.00073 0.00000 -0.02497 -0.02516 1.65750 A35 1.68603 -0.00023 0.00000 0.00400 0.00398 1.69002 A36 1.70010 -0.00018 0.00000 0.01026 0.01049 1.71059 A37 2.08304 -0.00044 0.00000 0.00882 0.00873 2.09177 A38 2.03147 -0.00010 0.00000 -0.00172 -0.00156 2.02991 A39 2.09614 0.00042 0.00000 -0.00293 -0.00305 2.09309 A40 1.98185 -0.00043 0.00000 0.00004 -0.00063 1.98122 A41 1.89888 -0.00013 0.00000 0.00473 0.00481 1.90369 A42 1.92522 0.00018 0.00000 -0.00558 -0.00530 1.91992 A43 1.86908 0.00016 0.00000 0.00525 0.00552 1.87459 A44 1.92765 0.00021 0.00000 -0.00587 -0.00564 1.92202 A45 1.85576 0.00003 0.00000 0.00216 0.00191 1.85768 A46 1.32107 -0.00006 0.00000 0.04049 0.04050 1.36157 A47 1.68834 -0.00004 0.00000 0.04795 0.04820 1.73654 A48 2.06388 0.00050 0.00000 -0.00053 -0.00062 2.06326 A49 2.10633 -0.00035 0.00000 0.00092 0.00096 2.10730 A50 2.10017 -0.00011 0.00000 -0.00014 -0.00009 2.10008 A51 2.05773 0.00064 0.00000 0.00487 0.00480 2.06253 A52 2.10888 -0.00029 0.00000 -0.00155 -0.00152 2.10736 A53 2.10318 -0.00031 0.00000 -0.00261 -0.00258 2.10060 D1 0.02028 -0.00014 0.00000 -0.01195 -0.01192 0.00836 D2 -1.94647 0.00040 0.00000 -0.00204 -0.00190 -1.94837 D3 -2.37992 0.00018 0.00000 -0.05212 -0.05205 -2.43197 D4 2.69400 -0.00012 0.00000 -0.00575 -0.00587 2.68813 D5 -3.09280 -0.00049 0.00000 -0.03104 -0.03103 -3.12383 D6 1.22363 0.00005 0.00000 -0.02112 -0.02101 1.20262 D7 0.79018 -0.00018 0.00000 -0.07121 -0.07116 0.71902 D8 -0.41908 -0.00047 0.00000 -0.02484 -0.02498 -0.44406 D9 -0.04435 0.00037 0.00000 0.03431 0.03434 -0.01001 D10 3.07465 0.00065 0.00000 0.04946 0.04949 3.12414 D11 0.01073 -0.00014 0.00000 -0.01407 -0.01410 -0.00337 D12 -1.84124 -0.00017 0.00000 -0.03072 -0.03096 -1.87220 D13 2.68597 -0.00043 0.00000 -0.04543 -0.04548 2.64049 D14 1.87791 0.00007 0.00000 -0.01724 -0.01698 1.86092 D15 0.02593 0.00004 0.00000 -0.03389 -0.03384 -0.00791 D16 -1.73004 -0.00023 0.00000 -0.04860 -0.04836 -1.77840 D17 2.75608 -0.00035 0.00000 0.00535 0.00511 2.76120 D18 -0.85186 -0.00065 0.00000 -0.02601 -0.02626 -0.87813 D19 -2.63230 0.00006 0.00000 -0.01791 -0.01793 -2.65023 D20 1.79891 0.00003 0.00000 -0.03456 -0.03478 1.76413 D21 0.04294 -0.00023 0.00000 -0.04927 -0.04931 -0.00637 D22 3.02270 0.00030 0.00000 0.03800 0.03782 3.06052 D23 0.91729 0.00065 0.00000 0.03317 0.03308 0.95037 D24 -1.20524 0.00031 0.00000 0.03309 0.03299 -1.17225 D25 1.07493 0.00024 0.00000 0.03774 0.03749 1.11242 D26 -1.03048 0.00059 0.00000 0.03292 0.03275 -0.99773 D27 3.13018 0.00025 0.00000 0.03283 0.03266 -3.12035 D28 -1.14898 0.00000 0.00000 0.03433 0.03433 -1.11465 D29 3.02880 0.00035 0.00000 0.02951 0.02959 3.05838 D30 0.90627 0.00001 0.00000 0.02942 0.02949 0.93576 D31 1.18760 -0.00006 0.00000 0.04047 0.04051 1.22811 D32 -1.24014 0.00019 0.00000 0.00296 0.00298 -1.23716 D33 -0.03840 0.00037 0.00000 0.03569 0.03575 -0.00266 D34 3.08193 0.00040 0.00000 0.04269 0.04278 3.12471 D35 1.90299 0.00003 0.00000 0.05095 0.05082 1.95381 D36 -1.25986 0.00006 0.00000 0.05796 0.05785 -1.20201 D37 -2.74179 0.00045 0.00000 0.06132 0.06120 -2.68059 D38 0.37854 0.00048 0.00000 0.06832 0.06824 0.44678 D39 -1.13489 0.00000 0.00000 0.03389 0.03416 -1.10073 D40 0.97842 -0.00017 0.00000 0.03226 0.03237 1.01079 D41 3.09921 -0.00001 0.00000 0.03491 0.03498 3.13419 D42 -3.07780 -0.00003 0.00000 0.02820 0.02841 -3.04939 D43 -0.96448 -0.00020 0.00000 0.02657 0.02662 -0.93787 D44 1.15631 -0.00003 0.00000 0.02923 0.02922 1.18553 D45 1.08854 0.00030 0.00000 0.03842 0.03856 1.12710 D46 -3.08133 0.00013 0.00000 0.03679 0.03677 -3.04456 D47 -0.96054 0.00029 0.00000 0.03945 0.03938 -0.92116 D48 0.05103 -0.00045 0.00000 -0.04304 -0.04312 0.00790 D49 -3.07376 -0.00047 0.00000 -0.04855 -0.04867 -3.12243 D50 1.23475 0.00024 0.00000 -0.03288 -0.03290 1.20185 D51 -0.52820 0.00002 0.00000 -0.02500 -0.02499 -0.55319 D52 2.98861 0.00036 0.00000 -0.01520 -0.01527 2.97335 D53 -2.94131 -0.00005 0.00000 -0.03255 -0.03258 -2.97388 D54 1.57893 -0.00027 0.00000 -0.02467 -0.02467 1.55426 D55 -1.18744 0.00007 0.00000 -0.01487 -0.01495 -1.20239 D56 -0.92647 0.00020 0.00000 -0.03195 -0.03194 -0.95841 D57 -2.68942 -0.00003 0.00000 -0.02407 -0.02403 -2.71345 D58 0.82740 0.00032 0.00000 -0.01427 -0.01431 0.81309 D59 -0.06273 0.00008 0.00000 0.04936 0.04939 -0.01335 D60 2.01673 -0.00008 0.00000 0.05926 0.05929 2.07602 D61 -2.23716 -0.00002 0.00000 0.06148 0.06139 -2.17576 D62 -2.15590 0.00020 0.00000 0.05116 0.05121 -2.10469 D63 -0.07643 0.00004 0.00000 0.06107 0.06112 -0.01532 D64 1.95286 0.00010 0.00000 0.06328 0.06322 2.01608 D65 2.09828 0.00024 0.00000 0.04939 0.04940 2.14768 D66 -2.10544 0.00009 0.00000 0.05930 0.05931 -2.04613 D67 -0.07614 0.00015 0.00000 0.06151 0.06141 -0.01473 D68 -1.13304 -0.00055 0.00000 -0.01658 -0.01645 -1.14949 D69 1.83789 -0.00033 0.00000 -0.01495 -0.01483 1.82306 D70 0.59620 0.00002 0.00000 -0.00918 -0.00924 0.58696 D71 -2.71605 0.00024 0.00000 -0.00755 -0.00763 -2.72368 D72 -2.93300 -0.00039 0.00000 -0.02112 -0.02115 -2.95415 D73 0.03793 -0.00018 0.00000 -0.01949 -0.01953 0.01840 D74 -1.14622 -0.00041 0.00000 -0.03953 -0.03923 -1.18545 D75 3.04053 -0.00009 0.00000 -0.04904 -0.04865 2.99188 D76 1.02689 -0.00032 0.00000 -0.05150 -0.05107 0.97582 D77 0.62176 -0.00034 0.00000 -0.04773 -0.04777 0.57399 D78 -1.47468 -0.00002 0.00000 -0.05724 -0.05719 -1.53187 D79 2.79487 -0.00025 0.00000 -0.05970 -0.05961 2.73526 D80 -2.91899 -0.00056 0.00000 -0.03759 -0.03758 -2.95657 D81 1.26776 -0.00025 0.00000 -0.04710 -0.04700 1.22076 D82 -0.74588 -0.00048 0.00000 -0.04956 -0.04942 -0.79530 D83 1.16079 0.00046 0.00000 -0.01111 -0.01130 1.14949 D84 -1.80655 0.00024 0.00000 -0.01544 -0.01562 -1.82217 D85 -0.60525 -0.00016 0.00000 0.01371 0.01383 -0.59142 D86 2.71060 -0.00038 0.00000 0.00937 0.00951 2.72011 D87 2.95047 0.00020 0.00000 0.00277 0.00279 2.95326 D88 -0.01687 -0.00001 0.00000 -0.00156 -0.00153 -0.01840 D89 1.46740 0.00005 0.00000 -0.00117 -0.00111 1.46629 D90 1.59343 0.00007 0.00000 0.00311 0.00334 1.59677 D91 -0.73776 0.00032 0.00000 0.00718 0.00762 -0.73014 D92 -0.61174 0.00034 0.00000 0.01146 0.01207 -0.59966 D93 -2.75974 0.00000 0.00000 0.00276 0.00290 -2.75684 D94 -2.63371 0.00003 0.00000 0.00703 0.00735 -2.62636 D95 -0.01464 0.00009 0.00000 0.01284 0.01284 -0.00180 D96 2.95330 0.00030 0.00000 0.01726 0.01725 2.97054 D97 -2.98619 -0.00010 0.00000 0.01111 0.01112 -2.97507 D98 -0.01826 0.00011 0.00000 0.01553 0.01553 -0.00273 Item Value Threshold Converged? Maximum Force 0.005890 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.125448 0.001800 NO RMS Displacement 0.026742 0.001200 NO Predicted change in Energy=-4.870525D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.901934 0.147056 -0.449729 2 6 0 0.678599 0.994450 -0.518380 3 6 0 0.151582 1.064237 0.786546 4 6 0 1.047020 0.255711 1.660947 5 8 0 2.086685 -0.286233 0.878601 6 8 0 1.073917 -0.010469 2.851888 7 8 0 2.737381 -0.223311 -1.258915 8 6 0 -2.375565 0.679308 -0.162255 9 6 0 -1.636232 -0.149352 0.832961 10 6 0 -0.610038 -0.295527 -1.677198 11 6 0 -1.806062 0.589608 -1.573296 12 1 0 -3.443540 0.321973 -0.172677 13 1 0 -2.402641 1.750394 0.172928 14 1 0 -2.593977 0.173668 -2.262485 15 1 0 -1.560749 1.616674 -1.954423 16 6 0 -1.032720 -1.342455 0.435644 17 6 0 -0.503475 -1.417296 -0.856121 18 1 0 -0.053284 -0.254927 -2.627909 19 1 0 -1.903351 0.007235 1.891161 20 1 0 0.118851 -2.275254 -1.153511 21 1 0 -0.833417 -2.142408 1.165186 22 1 0 -0.431137 1.889892 1.203091 23 1 0 0.572609 1.754566 -1.296677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489744 0.000000 3 C 2.330950 1.409060 0.000000 4 C 2.279832 2.330436 1.490000 0.000000 5 O 1.409373 2.361019 2.361539 1.409493 0.000000 6 O 3.407506 3.539045 2.504263 1.220621 2.235085 7 O 1.220625 2.503980 3.539498 3.407693 2.235249 8 C 4.320061 3.090964 2.726696 3.900973 4.682663 9 C 3.775152 2.914250 2.161304 2.837161 3.725713 10 C 2.830646 2.160437 2.915315 3.767348 3.715442 11 C 3.899678 2.729522 3.102660 4.325724 4.683202 12 H 5.355506 4.190915 3.794202 4.850949 5.662022 13 H 4.635489 3.247060 2.715031 4.043320 4.979947 14 H 4.847680 3.798071 4.198548 5.353215 5.655663 15 H 4.051426 2.732044 3.278747 4.660857 4.995083 16 C 3.408037 3.049574 2.705156 2.894964 3.323026 17 C 2.897990 2.707008 3.047206 3.396854 3.316248 18 H 2.954477 2.558655 3.666152 4.457096 4.108048 19 H 4.469844 3.667008 2.561285 2.969753 4.126959 20 H 3.089058 3.377525 3.862266 3.897236 3.458042 21 H 3.915576 3.867876 3.375820 3.087522 3.471961 22 H 3.348509 2.235351 1.093059 2.250585 3.343687 23 H 2.251336 1.093049 2.234645 3.349503 3.345014 6 7 8 9 10 6 O 0.000000 7 O 4.439720 0.000000 8 C 4.632470 5.306562 0.000000 9 C 3.382346 4.848702 1.491223 0.000000 10 C 4.840411 3.374224 2.522388 2.715758 0.000000 11 C 5.313815 4.626288 1.524276 2.522891 1.491554 12 H 5.446644 6.299288 1.126219 2.121277 3.267052 13 H 4.729051 5.689069 1.122633 2.152222 3.289709 14 H 6.296361 5.439496 2.171254 3.256287 2.121019 15 H 5.717490 4.726859 2.180470 3.300616 2.153421 16 C 3.471360 4.282251 2.499649 1.394841 2.395583 17 C 4.268098 3.477211 2.895155 2.396627 1.394234 18 H 5.599868 3.108530 3.513578 3.807164 1.102485 19 H 3.128488 5.613602 2.211603 1.102569 3.807559 20 H 4.699427 3.328405 3.991759 3.397918 2.173671 21 H 3.320850 4.723324 3.478851 2.174202 3.397059 22 H 2.931739 4.535042 2.666549 2.397451 3.619963 23 H 4.536215 2.932517 3.336889 3.610990 2.397151 11 12 13 14 15 11 C 0.000000 12 H 2.171335 0.000000 13 H 2.180053 1.800917 0.000000 14 H 1.126409 2.260763 2.907562 0.000000 15 H 1.122632 2.897547 2.291787 1.801313 0.000000 16 C 2.892536 2.992061 3.392848 3.466418 3.840271 17 C 2.497746 3.483695 3.834062 2.979802 3.395449 18 H 2.213070 4.225496 4.169590 2.602373 2.495781 19 H 3.514411 2.594353 2.498043 4.213958 4.182845 20 H 3.476916 4.516443 4.931856 3.819225 4.313888 21 H 3.988638 3.830900 4.312881 4.495854 4.938793 22 H 3.359983 3.664107 2.228794 4.430973 3.364605 23 H 2.663029 4.409666 3.318414 3.668691 2.236708 16 17 18 19 20 16 C 0.000000 17 C 1.397984 0.000000 18 H 3.395198 2.166335 0.000000 19 H 2.167531 3.396542 4.890140 0.000000 20 H 2.172934 1.100828 2.507030 4.309186 0.000000 21 H 1.100853 2.172632 4.307988 2.508538 2.510143 22 H 3.376232 3.896548 4.406766 2.487017 4.817105 23 H 3.894812 3.378278 2.490379 4.398393 4.057813 21 22 23 21 H 0.000000 22 H 4.052494 0.000000 23 H 4.819137 2.697158 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 1.468641 -1.140622 -0.243565 2 6 0 0.276122 -0.704185 -1.022514 3 6 0 0.277591 0.704873 -1.023871 4 6 0 1.468894 1.139209 -0.241407 5 8 0 2.158124 -0.001293 0.217819 6 8 0 1.953677 2.218677 0.058009 7 8 0 1.951766 -2.221041 0.055115 8 6 0 -2.402744 0.755604 -0.525772 9 6 0 -1.309512 1.359351 0.289140 10 6 0 -1.300353 -1.356357 0.302962 11 6 0 -2.404091 -0.768590 -0.510074 12 1 0 -3.380249 1.129119 -0.109433 13 1 0 -2.345264 1.128113 -1.583240 14 1 0 -3.375962 -1.131315 -0.071103 15 1 0 -2.362827 -1.163490 -1.560147 16 6 0 -0.852044 0.707205 1.434134 17 6 0 -0.846283 -0.690751 1.440801 18 1 0 -1.145281 -2.443293 0.202979 19 1 0 -1.164131 2.446753 0.179238 20 1 0 -0.347449 -1.241156 2.253230 21 1 0 -0.359842 1.268935 2.242882 22 1 0 -0.138349 1.349159 -1.802759 23 1 0 -0.146488 -1.347983 -1.798195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573061 0.8563490 0.6498073 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 468.4348574501 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.009920 0.000404 -0.006941 Ang= 1.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514909019092E-01 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000418751 -0.000004869 0.000348401 2 6 -0.000004729 -0.000442583 -0.000248645 3 6 -0.000075483 -0.000797349 0.000294955 4 6 0.000282136 0.000387208 -0.000372906 5 8 -0.000651312 0.000398454 -0.000234087 6 8 -0.000108792 -0.000056726 -0.000275442 7 8 -0.000150603 0.000076685 0.000151689 8 6 0.000471819 -0.000457779 -0.000456616 9 6 0.001120130 -0.000659420 -0.000911478 10 6 -0.000174829 0.000062296 0.000836444 11 6 0.000236746 -0.000503486 0.000683150 12 1 0.000150491 0.000013653 -0.000104315 13 1 0.000057211 -0.000154316 -0.000122306 14 1 0.000131106 0.000105583 0.000178201 15 1 0.000005412 -0.000233427 0.000244240 16 6 -0.000170877 0.001109064 -0.000944454 17 6 -0.000668203 0.000819718 0.001055284 18 1 -0.000140935 0.000029420 0.000073508 19 1 0.000093025 -0.000122048 -0.000187184 20 1 -0.000170978 0.000170819 0.000061312 21 1 -0.000081850 0.000232908 -0.000132619 22 1 0.000096844 -0.000013009 -0.000028608 23 1 0.000172422 0.000039203 0.000091478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001120130 RMS 0.000417234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001699687 RMS 0.000269728 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 10 11 12 13 14 15 16 17 25 26 27 28 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04794 0.00026 0.00286 0.00606 0.01239 Eigenvalues --- 0.01310 0.01551 0.01910 0.02063 0.02237 Eigenvalues --- 0.02957 0.03038 0.03264 0.03391 0.03538 Eigenvalues --- 0.03922 0.03936 0.04190 0.04770 0.05208 Eigenvalues --- 0.05338 0.05393 0.06292 0.06704 0.07080 Eigenvalues --- 0.07394 0.07430 0.08567 0.08729 0.08978 Eigenvalues --- 0.10278 0.10702 0.12406 0.13761 0.15654 Eigenvalues --- 0.15840 0.17847 0.21837 0.24976 0.25017 Eigenvalues --- 0.26163 0.28322 0.28851 0.29363 0.30573 Eigenvalues --- 0.31264 0.31311 0.31442 0.31489 0.32680 Eigenvalues --- 0.32719 0.33025 0.33303 0.34046 0.34099 Eigenvalues --- 0.35554 0.37762 0.39265 0.42422 0.52284 Eigenvalues --- 0.55805 0.96242 1.019741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R5 D13 D16 D19 1 0.53547 0.52840 0.13556 0.13476 -0.13090 D85 D86 D8 D77 D71 1 0.12849 0.12590 0.12362 -0.12345 -0.12150 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00631 0.02241 -0.00057 -0.04794 2 R2 -0.00227 0.01100 -0.00004 0.00026 3 R3 0.00044 -0.00082 0.00006 0.00286 4 R4 0.05685 -0.10977 0.00000 0.00606 5 R5 -0.33323 0.52840 0.00016 0.01239 6 R6 0.13891 0.05201 -0.00007 0.01310 7 R7 0.00267 -0.00533 -0.00005 0.01551 8 R8 0.00555 0.02236 0.00001 0.01910 9 R9 -0.37589 0.53547 0.00000 0.02063 10 R10 0.01103 -0.00404 -0.00002 0.02237 11 R11 -0.00278 0.01184 0.00003 0.02957 12 R12 0.00044 -0.00016 -0.00006 0.03038 13 R13 0.02148 -0.00225 -0.00010 0.03264 14 R14 0.00660 0.00462 0.00000 0.03391 15 R15 -0.00252 0.00278 -0.00002 0.03538 16 R16 -0.00137 0.00065 -0.00009 0.03922 17 R17 0.04954 -0.10106 -0.00008 0.03936 18 R18 0.00626 -0.00122 0.00014 0.04190 19 R19 0.01969 -0.00617 -0.00016 0.04770 20 R20 0.04932 -0.10225 0.00001 0.05208 21 R21 0.00627 -0.00241 -0.00002 0.05338 22 R22 -0.00210 0.00242 0.00007 0.05393 23 R23 0.00919 0.00324 -0.00006 0.06292 24 R24 0.16501 -0.05245 0.00009 0.06704 25 R25 -0.03070 0.11049 -0.00011 0.07080 26 R26 -0.00246 0.00125 0.00002 0.07394 27 R27 -0.00245 0.00019 -0.00009 0.07430 28 A1 0.00702 -0.01035 -0.00012 0.08567 29 A2 -0.00490 0.00607 0.00003 0.08729 30 A3 -0.00216 0.00422 -0.00011 0.08978 31 A4 -0.01130 0.01849 0.00002 0.10278 32 A5 0.09749 0.00305 0.00000 0.10702 33 A6 0.07069 -0.03162 0.00003 0.12406 34 A7 -0.01786 0.00458 0.00006 0.13761 35 A8 0.02067 -0.02909 0.00007 0.15654 36 A9 0.01394 -0.00879 0.00002 0.15840 37 A10 -0.05493 0.03929 0.00005 0.17847 38 A11 0.05336 -0.09230 -0.00024 0.21837 39 A12 -0.00851 0.01574 0.00014 0.24976 40 A13 0.00365 -0.00150 0.00037 0.25017 41 A14 -0.04827 0.03919 -0.00023 0.26163 42 A15 0.10119 -0.02143 -0.00037 0.28322 43 A16 -0.02428 0.01192 0.00002 0.28851 44 A17 0.05884 -0.10387 0.00001 0.29363 45 A18 0.00579 -0.00891 0.00015 0.30573 46 A19 -0.00426 0.00467 -0.00008 0.31264 47 A20 -0.00158 0.00469 0.00000 0.31311 48 A21 0.00706 -0.01466 -0.00001 0.31442 49 A22 -0.00800 0.01440 -0.00016 0.31489 50 A23 0.00345 -0.01031 -0.00005 0.32680 51 A24 -0.00304 0.00665 0.00002 0.32719 52 A25 -0.00067 -0.01319 0.00005 0.33025 53 A26 0.00434 0.00403 0.00013 0.33303 54 A27 0.00473 -0.00334 -0.00003 0.34046 55 A28 0.06284 -0.08591 -0.00002 0.34099 56 A29 0.05630 -0.01926 -0.00093 0.35554 57 A30 0.02288 -0.02335 0.00057 0.37762 58 A31 -0.03967 0.02935 0.00013 0.39265 59 A32 0.00000 0.00228 0.00054 0.42422 60 A33 -0.01553 0.01775 -0.00097 0.52284 61 A34 0.07554 -0.07537 -0.00306 0.55805 62 A35 0.03676 -0.01816 0.00001 0.96242 63 A36 0.03803 -0.03935 -0.00046 1.01974 64 A37 -0.03904 0.03045 0.000001000.00000 65 A38 -0.00369 0.00313 0.000001000.00000 66 A39 -0.01593 0.01801 0.000001000.00000 67 A40 -0.02556 0.02095 0.000001000.00000 68 A41 0.00085 -0.01478 0.000001000.00000 69 A42 0.01717 0.00120 0.000001000.00000 70 A43 0.01072 -0.01840 0.000001000.00000 71 A44 0.00191 -0.00126 0.000001000.00000 72 A45 -0.00408 0.01109 0.000001000.00000 73 A46 -0.11004 0.10767 0.000001000.00000 74 A47 -0.10383 0.08593 0.000001000.00000 75 A48 -0.01694 0.01606 0.000001000.00000 76 A49 -0.00556 0.01348 0.000001000.00000 77 A50 0.02518 -0.02953 0.000001000.00000 78 A51 -0.01706 0.01756 0.000001000.00000 79 A52 -0.00486 0.01279 0.000001000.00000 80 A53 0.02480 -0.02952 0.000001000.00000 81 D1 -0.00240 -0.01632 0.000001000.00000 82 D2 -0.06065 0.00839 0.000001000.00000 83 D3 -0.16876 0.02986 0.000001000.00000 84 D4 -0.17872 0.11465 0.000001000.00000 85 D5 0.00263 -0.00735 0.000001000.00000 86 D6 -0.05562 0.01736 0.000001000.00000 87 D7 -0.16373 0.03883 0.000001000.00000 88 D8 -0.17370 0.12362 0.000001000.00000 89 D9 0.00476 0.02984 0.000001000.00000 90 D10 0.00075 0.02277 0.000001000.00000 91 D11 -0.00088 -0.00293 0.000001000.00000 92 D12 -0.11298 0.01519 0.000001000.00000 93 D13 -0.17116 0.13556 0.000001000.00000 94 D14 0.11295 -0.00373 0.000001000.00000 95 D15 0.00086 0.01439 0.000001000.00000 96 D16 -0.05732 0.13476 0.000001000.00000 97 D17 0.11732 -0.04239 0.000001000.00000 98 D18 -0.05295 0.09609 0.000001000.00000 99 D19 0.17434 -0.13090 0.000001000.00000 100 D20 0.06224 -0.11278 0.000001000.00000 101 D21 0.00406 0.00758 0.000001000.00000 102 D22 0.02042 0.01738 0.000001000.00000 103 D23 0.03947 0.00385 0.000001000.00000 104 D24 0.03854 -0.00151 0.000001000.00000 105 D25 -0.01398 0.00508 0.000001000.00000 106 D26 0.00507 -0.00845 0.000001000.00000 107 D27 0.00414 -0.01381 0.000001000.00000 108 D28 0.02001 0.00455 0.000001000.00000 109 D29 0.03906 -0.00898 0.000001000.00000 110 D30 0.03813 -0.01434 0.000001000.00000 111 D31 0.17467 -0.02977 0.000001000.00000 112 D32 0.02125 0.00837 0.000001000.00000 113 D33 0.00392 0.02127 0.000001000.00000 114 D34 -0.00132 0.06333 0.000001000.00000 115 D35 0.04601 0.01603 0.000001000.00000 116 D36 0.04077 0.05810 0.000001000.00000 117 D37 0.17110 -0.11697 0.000001000.00000 118 D38 0.16586 -0.07491 0.000001000.00000 119 D39 0.01150 -0.02869 0.000001000.00000 120 D40 -0.00777 -0.01803 0.000001000.00000 121 D41 -0.00519 -0.00955 0.000001000.00000 122 D42 -0.02210 -0.03663 0.000001000.00000 123 D43 -0.04137 -0.02598 0.000001000.00000 124 D44 -0.03879 -0.01749 0.000001000.00000 125 D45 -0.01702 -0.02654 0.000001000.00000 126 D46 -0.03629 -0.01589 0.000001000.00000 127 D47 -0.03370 -0.00740 0.000001000.00000 128 D48 -0.00537 -0.03156 0.000001000.00000 129 D49 -0.00118 -0.06488 0.000001000.00000 130 D50 -0.00571 0.04321 0.000001000.00000 131 D51 -0.10181 0.11185 0.000001000.00000 132 D52 0.05277 -0.02736 0.000001000.00000 133 D53 -0.00915 0.02847 0.000001000.00000 134 D54 -0.10526 0.09712 0.000001000.00000 135 D55 0.04933 -0.04209 0.000001000.00000 136 D56 -0.00322 0.02228 0.000001000.00000 137 D57 -0.09932 0.09092 0.000001000.00000 138 D58 0.05526 -0.04829 0.000001000.00000 139 D59 -0.04087 0.00568 0.000001000.00000 140 D60 -0.04320 -0.01442 0.000001000.00000 141 D61 -0.03790 -0.00891 0.000001000.00000 142 D62 -0.03959 0.01867 0.000001000.00000 143 D63 -0.04192 -0.00144 0.000001000.00000 144 D64 -0.03662 0.00408 0.000001000.00000 145 D65 -0.04737 0.02802 0.000001000.00000 146 D66 -0.04970 0.00791 0.000001000.00000 147 D67 -0.04440 0.01343 0.000001000.00000 148 D68 0.03716 -0.01242 0.000001000.00000 149 D69 0.05749 -0.01528 0.000001000.00000 150 D70 0.13646 -0.11864 0.000001000.00000 151 D71 0.15678 -0.12150 0.000001000.00000 152 D72 -0.02086 0.02258 0.000001000.00000 153 D73 -0.00053 0.01972 0.000001000.00000 154 D74 0.08225 -0.06295 0.000001000.00000 155 D75 0.08966 -0.04470 0.000001000.00000 156 D76 0.08755 -0.04698 0.000001000.00000 157 D77 0.16290 -0.12345 0.000001000.00000 158 D78 0.17032 -0.10520 0.000001000.00000 159 D79 0.16820 -0.10748 0.000001000.00000 160 D80 0.00048 0.02034 0.000001000.00000 161 D81 0.00789 0.03858 0.000001000.00000 162 D82 0.00578 0.03630 0.000001000.00000 163 D83 -0.03888 0.03578 0.000001000.00000 164 D84 -0.06042 0.03318 0.000001000.00000 165 D85 -0.14111 0.12849 0.000001000.00000 166 D86 -0.16265 0.12590 0.000001000.00000 167 D87 0.02475 -0.01735 0.000001000.00000 168 D88 0.00322 -0.01994 0.000001000.00000 169 D89 0.00995 -0.03695 0.000001000.00000 170 D90 -0.03765 -0.01232 0.000001000.00000 171 D91 0.02907 -0.06378 0.000001000.00000 172 D92 -0.01852 -0.03915 0.000001000.00000 173 D93 0.01770 -0.04755 0.000001000.00000 174 D94 -0.02990 -0.02293 0.000001000.00000 175 D95 -0.01472 -0.00396 0.000001000.00000 176 D96 0.00375 0.00289 0.000001000.00000 177 D97 -0.03189 -0.00541 0.000001000.00000 178 D98 -0.01342 0.00143 0.000001000.00000 RFO step: Lambda0=6.842998218D-06 Lambda=-3.69743948D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01045637 RMS(Int)= 0.00010009 Iteration 2 RMS(Cart)= 0.00010154 RMS(Int)= 0.00003931 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81521 -0.00072 0.00000 -0.00024 -0.00025 2.81495 R2 2.66333 -0.00056 0.00000 -0.00051 -0.00050 2.66283 R3 2.30665 -0.00023 0.00000 -0.00003 -0.00003 2.30662 R4 2.66274 -0.00046 0.00000 -0.00005 -0.00011 2.66262 R5 4.08263 -0.00048 0.00000 0.00048 0.00048 4.08312 R6 5.16282 -0.00029 0.00000 -0.04249 -0.04262 5.12020 R7 2.06556 -0.00005 0.00000 -0.00004 -0.00002 2.06555 R8 2.81569 -0.00072 0.00000 -0.00086 -0.00086 2.81483 R9 4.08427 -0.00059 0.00000 0.00001 0.00000 4.08427 R10 2.06558 -0.00007 0.00000 -0.00013 -0.00013 2.06545 R11 2.66356 -0.00063 0.00000 -0.00064 -0.00062 2.66294 R12 2.30664 -0.00026 0.00000 0.00000 0.00000 2.30664 R13 2.81800 -0.00065 0.00000 -0.00094 -0.00090 2.81710 R14 2.88046 -0.00123 0.00000 -0.00223 -0.00221 2.87826 R15 2.12824 -0.00015 0.00000 -0.00017 -0.00017 2.12807 R16 2.12147 -0.00019 0.00000 -0.00030 -0.00030 2.12117 R17 2.63587 -0.00170 0.00000 -0.00227 -0.00226 2.63361 R18 2.08355 -0.00022 0.00000 -0.00030 -0.00030 2.08325 R19 2.81863 -0.00094 0.00000 -0.00137 -0.00139 2.81724 R20 2.63472 -0.00092 0.00000 -0.00124 -0.00124 2.63348 R21 2.08340 -0.00013 0.00000 -0.00002 -0.00002 2.08338 R22 2.12860 -0.00024 0.00000 -0.00082 -0.00082 2.12778 R23 2.12147 -0.00012 0.00000 -0.00023 -0.00012 2.12135 R24 4.22677 0.00000 0.00000 -0.02794 -0.02788 4.19889 R25 2.64181 -0.00156 0.00000 -0.00137 -0.00135 2.64046 R26 2.08031 -0.00027 0.00000 -0.00033 -0.00033 2.07998 R27 2.08026 -0.00025 0.00000 -0.00022 -0.00022 2.08004 A1 1.90281 -0.00004 0.00000 0.00020 0.00017 1.90298 A2 2.35193 0.00002 0.00000 -0.00007 -0.00005 2.35188 A3 2.02840 0.00002 0.00000 -0.00016 -0.00015 2.02826 A4 1.86777 -0.00001 0.00000 -0.00061 -0.00057 1.86721 A5 1.74659 0.00008 0.00000 0.00017 0.00021 1.74680 A6 2.54428 -0.00006 0.00000 0.01103 0.01101 2.55530 A7 2.10366 -0.00005 0.00000 -0.00040 -0.00042 2.10324 A8 1.87887 -0.00015 0.00000 -0.00217 -0.00216 1.87671 A9 1.74055 0.00000 0.00000 -0.01220 -0.01222 1.72832 A10 2.20026 0.00006 0.00000 0.00189 0.00186 2.20212 A11 1.54625 0.00007 0.00000 0.00021 0.00017 1.54642 A12 1.86693 0.00002 0.00000 0.00047 0.00046 1.86739 A13 1.87703 -0.00019 0.00000 0.00167 0.00160 1.87862 A14 2.20151 0.00002 0.00000 -0.00010 -0.00009 2.20142 A15 1.75160 0.00006 0.00000 -0.00834 -0.00826 1.74334 A16 2.10207 -0.00004 0.00000 0.00179 0.00178 2.10385 A17 1.54577 0.00012 0.00000 0.00169 0.00169 1.54746 A18 1.90307 -0.00005 0.00000 -0.00017 -0.00018 1.90289 A19 2.35202 0.00000 0.00000 -0.00002 -0.00002 2.35200 A20 2.02802 0.00005 0.00000 0.00022 0.00023 2.02825 A21 1.88414 0.00008 0.00000 0.00010 0.00010 1.88424 A22 1.98217 0.00002 0.00000 -0.00047 -0.00054 1.98162 A23 1.87550 0.00003 0.00000 -0.00006 -0.00002 1.87548 A24 1.92077 0.00004 0.00000 0.00063 0.00064 1.92141 A25 1.90399 -0.00010 0.00000 0.00019 0.00020 1.90419 A26 1.91936 -0.00002 0.00000 -0.00083 -0.00079 1.91857 A27 1.85731 0.00004 0.00000 0.00063 0.00062 1.85793 A28 1.65465 0.00016 0.00000 0.00146 0.00141 1.65606 A29 1.68733 0.00008 0.00000 0.00196 0.00200 1.68933 A30 1.71254 -0.00014 0.00000 -0.00086 -0.00087 1.71167 A31 2.09409 -0.00010 0.00000 -0.00194 -0.00196 2.09212 A32 2.02806 0.00006 0.00000 0.00129 0.00131 2.02937 A33 2.09404 0.00000 0.00000 -0.00035 -0.00035 2.09368 A34 1.65750 0.00023 0.00000 -0.00416 -0.00422 1.65328 A35 1.69002 -0.00009 0.00000 -0.00080 -0.00079 1.68922 A36 1.71059 -0.00007 0.00000 0.00215 0.00219 1.71278 A37 2.09177 -0.00015 0.00000 0.00245 0.00246 2.09423 A38 2.02991 -0.00004 0.00000 -0.00169 -0.00172 2.02820 A39 2.09309 0.00016 0.00000 0.00034 0.00035 2.09344 A40 1.98122 -0.00011 0.00000 0.00102 0.00091 1.98214 A41 1.90369 -0.00005 0.00000 0.00087 0.00086 1.90455 A42 1.91992 0.00007 0.00000 -0.00228 -0.00215 1.91777 A43 1.87459 0.00006 0.00000 0.00200 0.00205 1.87665 A44 1.92202 0.00006 0.00000 -0.00208 -0.00212 1.91990 A45 1.85768 -0.00003 0.00000 0.00060 0.00057 1.85825 A46 1.36157 -0.00008 0.00000 0.01409 0.01408 1.37565 A47 1.73654 -0.00005 0.00000 0.01500 0.01488 1.75142 A48 2.06326 0.00016 0.00000 -0.00024 -0.00026 2.06300 A49 2.10730 -0.00015 0.00000 -0.00004 -0.00003 2.10726 A50 2.10008 0.00000 0.00000 0.00014 0.00015 2.10023 A51 2.06253 0.00014 0.00000 0.00063 0.00060 2.06313 A52 2.10736 -0.00005 0.00000 -0.00026 -0.00024 2.10711 A53 2.10060 -0.00007 0.00000 -0.00036 -0.00034 2.10026 D1 0.00836 -0.00005 0.00000 -0.00276 -0.00275 0.00562 D2 -1.94837 0.00009 0.00000 -0.00026 -0.00030 -1.94866 D3 -2.43197 0.00013 0.00000 0.00905 0.00919 -2.42278 D4 2.68813 -0.00003 0.00000 -0.00051 -0.00053 2.68760 D5 -3.12383 -0.00007 0.00000 0.00099 0.00098 -3.12285 D6 1.20262 0.00007 0.00000 0.00349 0.00343 1.20606 D7 0.71902 0.00011 0.00000 0.01280 0.01292 0.73194 D8 -0.44406 -0.00005 0.00000 0.00324 0.00320 -0.44087 D9 -0.01001 0.00003 0.00000 -0.00042 -0.00041 -0.01042 D10 3.12414 0.00005 0.00000 -0.00338 -0.00336 3.12078 D11 -0.00337 0.00005 0.00000 0.00461 0.00459 0.00121 D12 -1.87220 0.00005 0.00000 0.01313 0.01304 -1.85916 D13 2.64049 0.00003 0.00000 0.00958 0.00955 2.65003 D14 1.86092 0.00007 0.00000 0.00364 0.00369 1.86461 D15 -0.00791 0.00007 0.00000 0.01215 0.01215 0.00424 D16 -1.77840 0.00005 0.00000 0.00860 0.00865 -1.76975 D17 2.76120 -0.00007 0.00000 0.00632 0.00634 2.76754 D18 -0.87813 -0.00009 0.00000 0.01129 0.01130 -0.86683 D19 -2.65023 0.00007 0.00000 0.00305 0.00305 -2.64718 D20 1.76413 0.00007 0.00000 0.01156 0.01150 1.77563 D21 -0.00637 0.00005 0.00000 0.00801 0.00801 0.00164 D22 3.06052 0.00001 0.00000 -0.00953 -0.00945 3.05108 D23 0.95037 0.00013 0.00000 -0.01109 -0.01102 0.93935 D24 -1.17225 0.00000 0.00000 -0.01174 -0.01169 -1.18394 D25 1.11242 0.00003 0.00000 -0.00824 -0.00823 1.10419 D26 -0.99773 0.00016 0.00000 -0.00980 -0.00981 -1.00754 D27 -3.12035 0.00003 0.00000 -0.01045 -0.01048 -3.13082 D28 -1.11465 -0.00003 0.00000 -0.00988 -0.00982 -1.12447 D29 3.05838 0.00010 0.00000 -0.01144 -0.01140 3.04698 D30 0.93576 -0.00003 0.00000 -0.01209 -0.01207 0.92370 D31 1.22811 -0.00011 0.00000 -0.02495 -0.02502 1.20309 D32 -1.23716 0.00005 0.00000 -0.01525 -0.01519 -1.25235 D33 -0.00266 -0.00003 0.00000 -0.00504 -0.00501 -0.00767 D34 3.12471 0.00011 0.00000 -0.00194 -0.00193 3.12278 D35 1.95381 -0.00020 0.00000 -0.00643 -0.00644 1.94737 D36 -1.20201 -0.00006 0.00000 -0.00333 -0.00336 -1.20536 D37 -2.68059 -0.00003 0.00000 -0.00905 -0.00903 -2.68962 D38 0.44678 0.00011 0.00000 -0.00595 -0.00594 0.44083 D39 -1.10073 0.00001 0.00000 -0.00913 -0.00912 -1.10985 D40 1.01079 -0.00005 0.00000 -0.01051 -0.01052 1.00027 D41 3.13419 -0.00006 0.00000 -0.01060 -0.01060 3.12359 D42 -3.04939 0.00002 0.00000 -0.00674 -0.00673 -3.05612 D43 -0.93787 -0.00004 0.00000 -0.00812 -0.00813 -0.94599 D44 1.18553 -0.00005 0.00000 -0.00821 -0.00821 1.17732 D45 1.12710 0.00003 0.00000 -0.00824 -0.00822 1.11888 D46 -3.04456 -0.00002 0.00000 -0.00962 -0.00962 -3.05418 D47 -0.92116 -0.00003 0.00000 -0.00971 -0.00971 -0.93086 D48 0.00790 0.00000 0.00000 0.00330 0.00328 0.01118 D49 -3.12243 -0.00011 0.00000 0.00085 0.00084 -3.12160 D50 1.20185 0.00013 0.00000 -0.01463 -0.01460 1.18725 D51 -0.55319 -0.00004 0.00000 -0.01742 -0.01740 -0.57059 D52 2.97335 0.00007 0.00000 -0.01461 -0.01460 2.95875 D53 -2.97388 0.00004 0.00000 -0.01472 -0.01471 -2.98859 D54 1.55426 -0.00013 0.00000 -0.01752 -0.01751 1.53675 D55 -1.20239 -0.00002 0.00000 -0.01470 -0.01471 -1.21710 D56 -0.95841 0.00012 0.00000 -0.01368 -0.01365 -0.97206 D57 -2.71345 -0.00005 0.00000 -0.01647 -0.01645 -2.72990 D58 0.81309 0.00006 0.00000 -0.01366 -0.01366 0.79943 D59 -0.01335 0.00000 0.00000 0.02415 0.02415 0.01081 D60 2.07602 -0.00003 0.00000 0.02795 0.02796 2.10398 D61 -2.17576 -0.00006 0.00000 0.02788 0.02792 -2.14784 D62 -2.10469 0.00002 0.00000 0.02440 0.02440 -2.08029 D63 -0.01532 -0.00002 0.00000 0.02820 0.02820 0.01288 D64 2.01608 -0.00004 0.00000 0.02813 0.02817 2.04425 D65 2.14768 0.00004 0.00000 0.02399 0.02399 2.17167 D66 -2.04613 0.00001 0.00000 0.02779 0.02779 -2.01834 D67 -0.01473 -0.00001 0.00000 0.02773 0.02776 0.01302 D68 -1.14949 -0.00017 0.00000 -0.00016 -0.00015 -1.14964 D69 1.82306 -0.00012 0.00000 -0.00106 -0.00105 1.82201 D70 0.58696 0.00005 0.00000 0.00231 0.00228 0.58924 D71 -2.72368 0.00010 0.00000 0.00142 0.00139 -2.72229 D72 -2.95415 -0.00005 0.00000 -0.00027 -0.00027 -2.95442 D73 0.01840 -0.00001 0.00000 -0.00116 -0.00117 0.01723 D74 -1.18545 -0.00007 0.00000 -0.01658 -0.01657 -1.20202 D75 2.99188 0.00001 0.00000 -0.01969 -0.01965 2.97222 D76 0.97582 -0.00001 0.00000 -0.02043 -0.02036 0.95546 D77 0.57399 -0.00007 0.00000 -0.01953 -0.01956 0.55443 D78 -1.53187 0.00001 0.00000 -0.02264 -0.02264 -1.55451 D79 2.73526 -0.00001 0.00000 -0.02338 -0.02335 2.71191 D80 -2.95657 -0.00010 0.00000 -0.01653 -0.01653 -2.97310 D81 1.22076 -0.00002 0.00000 -0.01963 -0.01961 1.20114 D82 -0.79530 -0.00004 0.00000 -0.02037 -0.02032 -0.81562 D83 1.14949 0.00014 0.00000 -0.00031 -0.00035 1.14914 D84 -1.82217 0.00008 0.00000 -0.00035 -0.00040 -1.82257 D85 -0.59142 -0.00005 0.00000 0.00451 0.00455 -0.58687 D86 2.72011 -0.00010 0.00000 0.00448 0.00450 2.72461 D87 2.95326 0.00003 0.00000 0.00182 0.00184 2.95510 D88 -0.01840 -0.00002 0.00000 0.00179 0.00179 -0.01661 D89 1.46629 0.00002 0.00000 0.00545 0.00542 1.47171 D90 1.59677 0.00002 0.00000 0.01688 0.01692 1.61369 D91 -0.73014 0.00006 0.00000 0.00726 0.00729 -0.72285 D92 -0.59966 0.00006 0.00000 0.01869 0.01879 -0.58087 D93 -2.75684 -0.00002 0.00000 0.00562 0.00563 -2.75121 D94 -2.62636 -0.00001 0.00000 0.01705 0.01713 -2.60923 D95 -0.00180 -0.00002 0.00000 0.00401 0.00400 0.00220 D96 2.97054 0.00003 0.00000 0.00406 0.00405 2.97460 D97 -2.97507 -0.00005 0.00000 0.00492 0.00491 -2.97016 D98 -0.00273 0.00000 0.00000 0.00497 0.00496 0.00223 Item Value Threshold Converged? Maximum Force 0.001700 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.049430 0.001800 NO RMS Displacement 0.010442 0.001200 NO Predicted change in Energy=-1.544324D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.899117 0.136976 -0.447456 2 6 0 0.682084 0.992504 -0.523866 3 6 0 0.151301 1.070382 0.779010 4 6 0 1.041292 0.264447 1.660560 5 8 0 2.078080 -0.289670 0.883532 6 8 0 1.064332 0.006002 2.853286 7 8 0 2.735421 -0.241495 -1.251972 8 6 0 -2.379040 0.670742 -0.159061 9 6 0 -1.630742 -0.151298 0.834227 10 6 0 -0.613426 -0.294830 -1.678431 11 6 0 -1.803206 0.596567 -1.567171 12 1 0 -3.441234 0.297049 -0.175132 13 1 0 -2.423244 1.739763 0.180334 14 1 0 -2.590742 0.199825 -2.267315 15 1 0 -1.545774 1.627532 -1.929116 16 6 0 -1.026606 -1.342136 0.435258 17 6 0 -0.504212 -1.416410 -0.858555 18 1 0 -0.062755 -0.254995 -2.632698 19 1 0 -1.892870 0.005101 1.893535 20 1 0 0.115661 -2.274792 -1.159388 21 1 0 -0.820676 -2.140375 1.164570 22 1 0 -0.434169 1.897768 1.188015 23 1 0 0.583797 1.748882 -1.306791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489609 0.000000 3 C 2.330305 1.408999 0.000000 4 C 2.279439 2.330411 1.489545 0.000000 5 O 1.409107 2.360835 2.360750 1.409165 0.000000 6 O 3.407185 3.538990 2.503827 1.220622 2.234958 7 O 1.220611 2.503814 3.538867 3.407183 2.234904 8 C 4.320960 3.099531 2.728061 3.895480 4.677105 9 C 3.766393 2.915796 2.161303 2.827621 3.711730 10 C 2.831012 2.160693 2.913353 3.768255 3.715896 11 C 3.895148 2.724320 3.090172 4.315057 4.675012 12 H 5.349684 4.196072 3.796675 4.843952 5.650472 13 H 4.652509 3.270681 2.726677 4.046064 4.987484 14 H 4.845066 3.792010 4.190079 5.350145 5.653790 15 H 4.035387 2.709491 3.244137 4.629977 4.971817 16 C 3.395115 3.047963 2.706635 2.891138 3.308732 17 C 2.891020 2.705953 3.048844 3.399971 3.312498 18 H 2.962746 2.560901 3.666360 4.463273 4.116826 19 H 4.458339 3.667312 2.560395 2.954800 4.107973 20 H 3.082886 3.376381 3.866373 3.905974 3.459092 21 H 3.896437 3.863163 3.376737 3.081574 3.450634 22 H 3.349533 2.235187 1.092991 2.251226 3.344994 23 H 2.250947 1.093041 2.235616 3.349331 3.344561 6 7 8 9 10 6 O 0.000000 7 O 4.439249 0.000000 8 C 4.623086 5.308892 0.000000 9 C 3.371167 4.839808 1.490745 0.000000 10 C 4.841676 3.376313 2.521548 2.714587 0.000000 11 C 5.302073 4.626103 1.523108 2.521063 1.490820 12 H 5.436556 6.292907 1.126126 2.120778 3.256797 13 H 4.723746 5.708652 1.122474 2.152149 3.296971 14 H 6.294258 5.440009 2.170556 3.265647 2.121614 15 H 5.684485 4.720214 2.177813 3.287479 2.151184 16 C 3.469345 4.267435 2.496792 1.393647 2.394837 17 C 4.273330 3.468490 2.891449 2.394805 1.393580 18 H 5.606644 3.120317 3.512982 3.806430 1.102475 19 H 3.109046 5.601438 2.211920 1.102408 3.806031 20 H 4.712064 3.317531 3.987525 3.396123 2.172837 21 H 3.318426 4.700132 3.476043 2.172961 3.395827 22 H 2.932133 4.536109 2.665095 2.399088 3.613327 23 H 4.535943 2.931568 3.355305 3.619230 2.397544 11 12 13 14 15 11 C 0.000000 12 H 2.170396 0.000000 13 H 2.178329 1.801133 0.000000 14 H 1.125974 2.260534 2.896627 0.000000 15 H 1.122570 2.905066 2.287428 1.801300 0.000000 16 C 2.893336 2.981599 3.393182 3.482537 3.831282 17 C 2.498319 3.468301 3.837108 2.991727 3.390654 18 H 2.211261 4.214084 4.179009 2.594433 2.497655 19 H 3.512030 2.600394 2.495076 4.223460 4.167183 20 H 3.477505 4.498291 4.935336 3.830907 4.310566 21 H 3.989815 3.821408 4.311891 4.515252 4.928872 22 H 3.340425 3.669184 2.235354 4.412836 3.320422 23 H 2.663346 4.425985 3.354686 3.660585 2.221956 16 17 18 19 20 16 C 0.000000 17 C 1.397270 0.000000 18 H 3.394589 2.165953 0.000000 19 H 2.166110 3.394564 4.889147 0.000000 20 H 2.171984 1.100710 2.506403 4.307255 0.000000 21 H 1.100676 2.171936 4.306779 2.506802 2.509098 22 H 3.378550 3.895784 4.401158 2.491536 4.819011 23 H 3.896476 3.376944 2.488289 4.406443 4.053496 21 22 23 21 H 0.000000 22 H 4.056665 0.000000 23 H 4.817311 2.698607 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 1.467538 -1.138412 -0.242112 2 6 0 0.277271 -0.705392 -1.026135 3 6 0 0.274912 0.703605 -1.026290 4 6 0 1.464554 1.141025 -0.243885 5 8 0 2.153339 0.002530 0.219962 6 8 0 1.946920 2.221794 0.054746 7 8 0 1.953179 -2.217451 0.057423 8 6 0 -2.403334 0.762874 -0.510731 9 6 0 -1.301911 1.355958 0.300094 10 6 0 -1.303487 -1.358622 0.294127 11 6 0 -2.399184 -0.760196 -0.520661 12 1 0 -3.376447 1.125916 -0.075514 13 1 0 -2.360566 1.152401 -1.562581 14 1 0 -3.375527 -1.134452 -0.102922 15 1 0 -2.340585 -1.134892 -1.577227 16 6 0 -0.844132 0.694527 1.438163 17 6 0 -0.846261 -0.702739 1.435541 18 1 0 -1.156014 -2.446022 0.187996 19 1 0 -1.150971 2.443113 0.197063 20 1 0 -0.350707 -1.260951 2.244483 21 1 0 -0.345082 1.248138 2.248071 22 1 0 -0.146690 1.347297 -1.802526 23 1 0 -0.140703 -1.351303 -1.802560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574942 0.8584091 0.6511607 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 468.6326685780 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001868 -0.000274 -0.000156 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515009563545E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051806 0.000348949 0.000159127 2 6 -0.000049421 -0.000536553 0.000038546 3 6 -0.000008765 -0.000397279 0.000025850 4 6 0.000050238 0.000165351 -0.000184838 5 8 -0.000283679 0.000200261 -0.000108264 6 8 -0.000052128 -0.000013471 -0.000146274 7 8 -0.000164762 -0.000060660 0.000050075 8 6 0.000132770 -0.000127549 0.000001020 9 6 0.000267771 -0.000041216 -0.000210302 10 6 0.000018208 0.000000699 0.000260895 11 6 0.000113514 -0.000049797 0.000131980 12 1 0.000032919 0.000004751 -0.000009353 13 1 0.000004665 -0.000054636 0.000003734 14 1 -0.000002010 -0.000032866 0.000046854 15 1 -0.000126526 -0.000035309 -0.000118699 16 6 0.000064946 0.000232212 -0.000313954 17 6 -0.000216151 0.000257026 0.000243784 18 1 0.000005765 -0.000001592 0.000076655 19 1 0.000018649 0.000004447 -0.000045322 20 1 -0.000063138 0.000061959 -0.000003366 21 1 -0.000062315 0.000032608 -0.000039712 22 1 0.000126472 0.000001870 -0.000004835 23 1 0.000141171 0.000040797 0.000146399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536553 RMS 0.000150185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000433617 RMS 0.000085089 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 15 16 17 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05283 0.00100 0.00325 0.00599 0.01148 Eigenvalues --- 0.01366 0.01552 0.01911 0.02061 0.02238 Eigenvalues --- 0.02936 0.03066 0.03268 0.03398 0.03517 Eigenvalues --- 0.03886 0.03939 0.04174 0.04660 0.05209 Eigenvalues --- 0.05330 0.05367 0.06295 0.06702 0.07078 Eigenvalues --- 0.07401 0.07427 0.08576 0.08686 0.08904 Eigenvalues --- 0.10258 0.10689 0.12351 0.13734 0.15652 Eigenvalues --- 0.15826 0.17835 0.21858 0.24977 0.25040 Eigenvalues --- 0.26187 0.28312 0.28841 0.29356 0.30550 Eigenvalues --- 0.31264 0.31312 0.31441 0.31493 0.32680 Eigenvalues --- 0.32720 0.33025 0.33320 0.34046 0.34099 Eigenvalues --- 0.35625 0.37773 0.39265 0.42471 0.52400 Eigenvalues --- 0.56643 0.96243 1.020441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R5 D13 D16 D19 1 0.53393 0.52982 0.13959 0.13941 -0.13078 D85 D86 D37 D71 D8 1 0.12834 0.12590 -0.11961 -0.11948 0.11870 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00633 0.02205 -0.00028 -0.05283 2 R2 -0.00221 0.01198 0.00007 0.00100 3 R3 0.00047 -0.00056 0.00003 0.00325 4 R4 0.05625 -0.10934 -0.00012 0.00599 5 R5 -0.33034 0.52982 0.00004 0.01148 6 R6 0.14838 0.06767 0.00006 0.01366 7 R7 0.00194 -0.00523 0.00000 0.01552 8 R8 0.00530 0.02283 -0.00001 0.01911 9 R9 -0.37357 0.53393 -0.00001 0.02061 10 R10 0.01079 -0.00400 0.00000 0.02238 11 R11 -0.00290 0.01252 0.00003 0.02936 12 R12 0.00047 0.00015 -0.00003 0.03066 13 R13 0.02039 -0.00026 -0.00003 0.03268 14 R14 0.00665 0.00713 -0.00007 0.03398 15 R15 -0.00244 0.00369 0.00001 0.03517 16 R16 -0.00132 0.00084 -0.00003 0.03886 17 R17 0.04897 -0.09785 -0.00001 0.03939 18 R18 0.00615 -0.00098 -0.00004 0.04174 19 R19 0.01942 -0.00562 -0.00001 0.04660 20 R20 0.04865 -0.09922 -0.00002 0.05209 21 R21 0.00614 -0.00194 -0.00001 0.05330 22 R22 -0.00195 0.00313 0.00001 0.05367 23 R23 0.00793 0.00433 -0.00003 0.06295 24 R24 0.16811 -0.04450 -0.00002 0.06702 25 R25 -0.03030 0.11326 -0.00003 0.07078 26 R26 -0.00236 0.00186 -0.00002 0.07401 27 R27 -0.00235 0.00116 0.00001 0.07427 28 A1 0.00729 -0.01089 -0.00001 0.08576 29 A2 -0.00496 0.00664 -0.00002 0.08686 30 A3 -0.00238 0.00421 0.00005 0.08904 31 A4 -0.01171 0.01915 0.00000 0.10258 32 A5 0.09744 0.00199 -0.00001 0.10689 33 A6 0.07044 -0.03741 0.00002 0.12351 34 A7 -0.01697 0.00581 0.00000 0.13734 35 A8 0.02058 -0.02535 0.00000 0.15652 36 A9 0.01530 -0.00317 -0.00002 0.15826 37 A10 -0.05399 0.03735 0.00005 0.17835 38 A11 0.05154 -0.09500 0.00002 0.21858 39 A12 -0.00800 0.01564 0.00001 0.24977 40 A13 0.00358 -0.00472 0.00005 0.25040 41 A14 -0.04772 0.03749 -0.00008 0.26187 42 A15 0.10126 -0.01658 -0.00007 0.28312 43 A16 -0.02375 0.01405 -0.00004 0.28841 44 A17 0.05733 -0.10653 -0.00002 0.29356 45 A18 0.00564 -0.00919 -0.00006 0.30550 46 A19 -0.00410 0.00482 -0.00006 0.31264 47 A20 -0.00158 0.00471 0.00000 0.31312 48 A21 0.00684 -0.01431 -0.00003 0.31441 49 A22 -0.00805 0.01488 0.00000 0.31493 50 A23 0.00337 -0.01078 0.00001 0.32680 51 A24 -0.00286 0.00681 -0.00001 0.32720 52 A25 -0.00057 -0.01393 0.00000 0.33025 53 A26 0.00441 0.00396 0.00002 0.33320 54 A27 0.00450 -0.00268 0.00001 0.34046 55 A28 0.06259 -0.08521 0.00000 0.34099 56 A29 0.05564 -0.01821 -0.00039 0.35625 57 A30 0.02169 -0.02710 -0.00003 0.37773 58 A31 -0.03932 0.02994 0.00002 0.39265 59 A32 -0.00004 0.00330 0.00025 0.42471 60 A33 -0.01539 0.01726 0.00001 0.52400 61 A34 0.07629 -0.07504 -0.00093 0.56643 62 A35 0.03593 -0.01933 0.00000 0.96243 63 A36 0.03639 -0.04149 -0.00025 1.02044 64 A37 -0.03873 0.03042 0.000001000.00000 65 A38 -0.00311 0.00392 0.000001000.00000 66 A39 -0.01570 0.01802 0.000001000.00000 67 A40 -0.02458 0.02008 0.000001000.00000 68 A41 0.00068 -0.01616 0.000001000.00000 69 A42 0.01671 0.00427 0.000001000.00000 70 A43 0.01001 -0.01862 0.000001000.00000 71 A44 0.00210 0.00047 0.000001000.00000 72 A45 -0.00395 0.00861 0.000001000.00000 73 A46 -0.11237 0.10181 0.000001000.00000 74 A47 -0.10601 0.07892 0.000001000.00000 75 A48 -0.01675 0.01579 0.000001000.00000 76 A49 -0.00552 0.01353 0.000001000.00000 77 A50 0.02477 -0.02922 0.000001000.00000 78 A51 -0.01692 0.01651 0.000001000.00000 79 A52 -0.00483 0.01310 0.000001000.00000 80 A53 0.02444 -0.02882 0.000001000.00000 81 D1 -0.00222 -0.01718 0.000001000.00000 82 D2 -0.06009 0.00368 0.000001000.00000 83 D3 -0.17027 0.02362 0.000001000.00000 84 D4 -0.17612 0.11347 0.000001000.00000 85 D5 0.00263 -0.01195 0.000001000.00000 86 D6 -0.05523 0.00891 0.000001000.00000 87 D7 -0.16541 0.02885 0.000001000.00000 88 D8 -0.17126 0.11870 0.000001000.00000 89 D9 0.00465 0.02994 0.000001000.00000 90 D10 0.00076 0.02585 0.000001000.00000 91 D11 -0.00105 -0.00175 0.000001000.00000 92 D12 -0.11336 0.01230 0.000001000.00000 93 D13 -0.16963 0.13959 0.000001000.00000 94 D14 0.11239 -0.00193 0.000001000.00000 95 D15 0.00008 0.01212 0.000001000.00000 96 D16 -0.05619 0.13941 0.000001000.00000 97 D17 0.11630 -0.04231 0.000001000.00000 98 D18 -0.05228 0.09903 0.000001000.00000 99 D19 0.17195 -0.13078 0.000001000.00000 100 D20 0.05963 -0.11673 0.000001000.00000 101 D21 0.00337 0.01056 0.000001000.00000 102 D22 0.02052 0.01927 0.000001000.00000 103 D23 0.03966 0.00560 0.000001000.00000 104 D24 0.03896 0.00107 0.000001000.00000 105 D25 -0.01308 0.00550 0.000001000.00000 106 D26 0.00606 -0.00817 0.000001000.00000 107 D27 0.00535 -0.01271 0.000001000.00000 108 D28 0.02071 0.00706 0.000001000.00000 109 D29 0.03984 -0.00660 0.000001000.00000 110 D30 0.03914 -0.01114 0.000001000.00000 111 D31 0.17717 -0.02097 0.000001000.00000 112 D32 0.02302 0.01244 0.000001000.00000 113 D33 0.00399 0.02013 0.000001000.00000 114 D34 -0.00124 0.06046 0.000001000.00000 115 D35 0.04593 0.01321 0.000001000.00000 116 D36 0.04069 0.05354 0.000001000.00000 117 D37 0.16971 -0.11961 0.000001000.00000 118 D38 0.16448 -0.07928 0.000001000.00000 119 D39 0.01239 -0.02791 0.000001000.00000 120 D40 -0.00638 -0.01662 0.000001000.00000 121 D41 -0.00403 -0.00928 0.000001000.00000 122 D42 -0.02153 -0.03675 0.000001000.00000 123 D43 -0.04030 -0.02546 0.000001000.00000 124 D44 -0.03795 -0.01812 0.000001000.00000 125 D45 -0.01595 -0.02965 0.000001000.00000 126 D46 -0.03472 -0.01836 0.000001000.00000 127 D47 -0.03237 -0.01102 0.000001000.00000 128 D48 -0.00530 -0.03106 0.000001000.00000 129 D49 -0.00113 -0.06299 0.000001000.00000 130 D50 -0.00377 0.04827 0.000001000.00000 131 D51 -0.09875 0.11489 0.000001000.00000 132 D52 0.05337 -0.02617 0.000001000.00000 133 D53 -0.00719 0.03258 0.000001000.00000 134 D54 -0.10217 0.09920 0.000001000.00000 135 D55 0.04995 -0.04186 0.000001000.00000 136 D56 -0.00148 0.02697 0.000001000.00000 137 D57 -0.09646 0.09360 0.000001000.00000 138 D58 0.05566 -0.04746 0.000001000.00000 139 D59 -0.04437 0.00040 0.000001000.00000 140 D60 -0.04718 -0.02155 0.000001000.00000 141 D61 -0.04207 -0.01806 0.000001000.00000 142 D62 -0.04301 0.01418 0.000001000.00000 143 D63 -0.04582 -0.00776 0.000001000.00000 144 D64 -0.04072 -0.00427 0.000001000.00000 145 D65 -0.05059 0.02319 0.000001000.00000 146 D66 -0.05340 0.00125 0.000001000.00000 147 D67 -0.04830 0.00474 0.000001000.00000 148 D68 0.03692 -0.01283 0.000001000.00000 149 D69 0.05601 -0.01503 0.000001000.00000 150 D70 0.13534 -0.11728 0.000001000.00000 151 D71 0.15442 -0.11948 0.000001000.00000 152 D72 -0.01928 0.02605 0.000001000.00000 153 D73 -0.00020 0.02385 0.000001000.00000 154 D74 0.08446 -0.05670 0.000001000.00000 155 D75 0.09207 -0.03600 0.000001000.00000 156 D76 0.09010 -0.03614 0.000001000.00000 157 D77 0.16505 -0.11869 0.000001000.00000 158 D78 0.17266 -0.09800 0.000001000.00000 159 D79 0.17069 -0.09813 0.000001000.00000 160 D80 0.00433 0.02840 0.000001000.00000 161 D81 0.01194 0.04910 0.000001000.00000 162 D82 0.00997 0.04897 0.000001000.00000 163 D83 -0.03814 0.03509 0.000001000.00000 164 D84 -0.05833 0.03265 0.000001000.00000 165 D85 -0.14110 0.12834 0.000001000.00000 166 D86 -0.16129 0.12590 0.000001000.00000 167 D87 0.02313 -0.02131 0.000001000.00000 168 D88 0.00293 -0.02375 0.000001000.00000 169 D89 0.00863 -0.03897 0.000001000.00000 170 D90 -0.04087 -0.01829 0.000001000.00000 171 D91 0.02672 -0.06799 0.000001000.00000 172 D92 -0.02278 -0.04731 0.000001000.00000 173 D93 0.01602 -0.05101 0.000001000.00000 174 D94 -0.03348 -0.03033 0.000001000.00000 175 D95 -0.01538 -0.00668 0.000001000.00000 176 D96 0.00179 -0.00004 0.000001000.00000 177 D97 -0.03135 -0.00878 0.000001000.00000 178 D98 -0.01417 -0.00214 0.000001000.00000 RFO step: Lambda0=1.468022940D-06 Lambda=-1.03658362D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00472620 RMS(Int)= 0.00002311 Iteration 2 RMS(Cart)= 0.00002280 RMS(Int)= 0.00000859 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81495 -0.00036 0.00000 -0.00103 -0.00103 2.81393 R2 2.66283 -0.00026 0.00000 -0.00046 -0.00046 2.66237 R3 2.30662 -0.00013 0.00000 -0.00014 -0.00014 2.30648 R4 2.66262 -0.00022 0.00000 -0.00127 -0.00128 2.66134 R5 4.08312 -0.00017 0.00000 0.00504 0.00504 4.08816 R6 5.12020 -0.00001 0.00000 0.02422 0.02419 5.14439 R7 2.06555 -0.00005 0.00000 -0.00023 -0.00023 2.06532 R8 2.81483 -0.00039 0.00000 -0.00092 -0.00092 2.81391 R9 4.08427 -0.00021 0.00000 0.00350 0.00350 4.08777 R10 2.06545 -0.00007 0.00000 -0.00018 -0.00018 2.06527 R11 2.66294 -0.00028 0.00000 -0.00057 -0.00057 2.66236 R12 2.30664 -0.00014 0.00000 -0.00016 -0.00016 2.30648 R13 2.81710 -0.00024 0.00000 -0.00059 -0.00059 2.81651 R14 2.87826 -0.00022 0.00000 -0.00053 -0.00052 2.87774 R15 2.12807 -0.00003 0.00000 -0.00002 -0.00002 2.12805 R16 2.12117 -0.00005 0.00000 -0.00020 -0.00020 2.12097 R17 2.63361 -0.00034 0.00000 -0.00190 -0.00190 2.63171 R18 2.08325 -0.00005 0.00000 -0.00018 -0.00018 2.08307 R19 2.81724 -0.00022 0.00000 -0.00094 -0.00095 2.81630 R20 2.63348 -0.00033 0.00000 -0.00119 -0.00119 2.63229 R21 2.08338 -0.00006 0.00000 -0.00019 -0.00019 2.08319 R22 2.12778 -0.00002 0.00000 0.00016 0.00016 2.12795 R23 2.12135 -0.00003 0.00000 -0.00038 -0.00037 2.12098 R24 4.19889 0.00008 0.00000 0.02088 0.02090 4.21979 R25 2.64046 -0.00043 0.00000 0.00006 0.00007 2.64052 R26 2.07998 -0.00006 0.00000 -0.00015 -0.00015 2.07982 R27 2.08004 -0.00008 0.00000 -0.00018 -0.00018 2.07986 A1 1.90298 -0.00003 0.00000 -0.00035 -0.00036 1.90263 A2 2.35188 0.00000 0.00000 0.00018 0.00018 2.35207 A3 2.02826 0.00003 0.00000 0.00021 0.00021 2.02846 A4 1.86721 0.00000 0.00000 0.00029 0.00029 1.86750 A5 1.74680 0.00004 0.00000 -0.00174 -0.00173 1.74506 A6 2.55530 0.00000 0.00000 -0.00704 -0.00703 2.54827 A7 2.10324 -0.00002 0.00000 0.00024 0.00024 2.10348 A8 1.87671 -0.00003 0.00000 0.00068 0.00069 1.87740 A9 1.72832 0.00000 0.00000 0.00550 0.00549 1.73382 A10 2.20212 -0.00001 0.00000 -0.00040 -0.00041 2.20170 A11 1.54642 0.00004 0.00000 0.00062 0.00062 1.54704 A12 1.86739 0.00001 0.00000 0.00021 0.00021 1.86760 A13 1.87862 -0.00002 0.00000 -0.00108 -0.00109 1.87753 A14 2.20142 0.00001 0.00000 0.00033 0.00033 2.20175 A15 1.74334 0.00001 0.00000 0.00244 0.00245 1.74579 A16 2.10385 -0.00003 0.00000 -0.00053 -0.00053 2.10332 A17 1.54746 0.00003 0.00000 -0.00116 -0.00116 1.54630 A18 1.90289 -0.00001 0.00000 -0.00031 -0.00032 1.90257 A19 2.35200 -0.00001 0.00000 0.00018 0.00018 2.35218 A20 2.02825 0.00002 0.00000 0.00015 0.00015 2.02840 A21 1.88424 0.00002 0.00000 0.00021 0.00021 1.88445 A22 1.98162 -0.00001 0.00000 0.00062 0.00060 1.98222 A23 1.87548 0.00000 0.00000 -0.00028 -0.00027 1.87521 A24 1.92141 0.00000 0.00000 0.00011 0.00011 1.92151 A25 1.90419 0.00000 0.00000 -0.00082 -0.00082 1.90336 A26 1.91857 0.00001 0.00000 0.00048 0.00049 1.91906 A27 1.85793 0.00000 0.00000 -0.00019 -0.00019 1.85774 A28 1.65606 0.00006 0.00000 -0.00091 -0.00093 1.65513 A29 1.68933 0.00000 0.00000 -0.00063 -0.00062 1.68871 A30 1.71167 -0.00002 0.00000 -0.00105 -0.00105 1.71062 A31 2.09212 -0.00003 0.00000 0.00087 0.00086 2.09298 A32 2.02937 -0.00001 0.00000 -0.00016 -0.00015 2.02921 A33 2.09368 0.00003 0.00000 0.00031 0.00030 2.09399 A34 1.65328 0.00007 0.00000 0.00197 0.00195 1.65523 A35 1.68922 -0.00002 0.00000 -0.00047 -0.00046 1.68876 A36 1.71278 -0.00002 0.00000 -0.00241 -0.00240 1.71038 A37 2.09423 -0.00003 0.00000 -0.00137 -0.00137 2.09286 A38 2.02820 0.00000 0.00000 0.00100 0.00100 2.02920 A39 2.09344 0.00002 0.00000 0.00072 0.00072 2.09416 A40 1.98214 -0.00005 0.00000 -0.00022 -0.00025 1.98189 A41 1.90455 0.00000 0.00000 -0.00108 -0.00109 1.90346 A42 1.91777 0.00003 0.00000 0.00151 0.00155 1.91932 A43 1.87665 0.00001 0.00000 -0.00118 -0.00116 1.87549 A44 1.91990 0.00002 0.00000 0.00145 0.00143 1.92133 A45 1.85825 -0.00001 0.00000 -0.00060 -0.00061 1.85764 A46 1.37565 -0.00005 0.00000 -0.00679 -0.00679 1.36886 A47 1.75142 -0.00005 0.00000 -0.00724 -0.00726 1.74415 A48 2.06300 0.00003 0.00000 0.00025 0.00025 2.06325 A49 2.10726 -0.00003 0.00000 -0.00010 -0.00009 2.10717 A50 2.10023 0.00000 0.00000 -0.00008 -0.00008 2.10015 A51 2.06313 0.00006 0.00000 0.00023 0.00022 2.06335 A52 2.10711 -0.00005 0.00000 0.00009 0.00010 2.10721 A53 2.10026 -0.00001 0.00000 -0.00030 -0.00030 2.09997 D1 0.00562 0.00002 0.00000 -0.00101 -0.00101 0.00460 D2 -1.94866 0.00004 0.00000 -0.00116 -0.00116 -1.94983 D3 -2.42278 0.00002 0.00000 -0.00195 -0.00193 -2.42471 D4 2.68760 -0.00002 0.00000 -0.00090 -0.00090 2.68670 D5 -3.12285 -0.00004 0.00000 -0.00521 -0.00521 -3.12806 D6 1.20606 -0.00002 0.00000 -0.00535 -0.00536 1.20070 D7 0.73194 -0.00005 0.00000 -0.00614 -0.00613 0.72581 D8 -0.44087 -0.00008 0.00000 -0.00509 -0.00510 -0.44596 D9 -0.01042 -0.00002 0.00000 0.00255 0.00256 -0.00787 D10 3.12078 0.00003 0.00000 0.00588 0.00588 3.12666 D11 0.00121 -0.00002 0.00000 -0.00085 -0.00085 0.00036 D12 -1.85916 -0.00002 0.00000 -0.00324 -0.00325 -1.86241 D13 2.65003 -0.00005 0.00000 -0.00099 -0.00099 2.64905 D14 1.86461 0.00002 0.00000 -0.00241 -0.00240 1.86221 D15 0.00424 0.00001 0.00000 -0.00480 -0.00480 -0.00056 D16 -1.76975 -0.00001 0.00000 -0.00254 -0.00253 -1.77228 D17 2.76754 -0.00002 0.00000 -0.00495 -0.00495 2.76259 D18 -0.86683 -0.00004 0.00000 -0.00508 -0.00508 -0.87191 D19 -2.64718 0.00004 0.00000 -0.00121 -0.00122 -2.64840 D20 1.77563 0.00003 0.00000 -0.00360 -0.00361 1.77202 D21 0.00164 0.00001 0.00000 -0.00135 -0.00135 0.00029 D22 3.05108 0.00002 0.00000 0.00288 0.00289 3.05397 D23 0.93935 0.00004 0.00000 0.00399 0.00400 0.94335 D24 -1.18394 0.00003 0.00000 0.00391 0.00391 -1.18003 D25 1.10419 0.00001 0.00000 0.00307 0.00307 1.10726 D26 -1.00754 0.00003 0.00000 0.00418 0.00418 -1.00336 D27 -3.13082 0.00002 0.00000 0.00409 0.00409 -3.12674 D28 -1.12447 0.00001 0.00000 0.00311 0.00313 -1.12134 D29 3.04698 0.00003 0.00000 0.00422 0.00424 3.05122 D30 0.92370 0.00002 0.00000 0.00414 0.00415 0.92784 D31 1.20309 0.00003 0.00000 0.00771 0.00770 1.21079 D32 -1.25235 0.00002 0.00000 0.00747 0.00748 -1.24486 D33 -0.00767 0.00001 0.00000 0.00246 0.00246 -0.00521 D34 3.12278 0.00003 0.00000 0.00406 0.00406 3.12684 D35 1.94737 -0.00001 0.00000 0.00232 0.00231 1.94968 D36 -1.20536 0.00001 0.00000 0.00392 0.00391 -1.20145 D37 -2.68962 0.00002 0.00000 0.00230 0.00231 -2.68731 D38 0.44083 0.00005 0.00000 0.00391 0.00391 0.44474 D39 -1.10985 -0.00002 0.00000 0.00369 0.00370 -1.10615 D40 1.00027 -0.00004 0.00000 0.00429 0.00430 1.00457 D41 3.12359 -0.00001 0.00000 0.00422 0.00422 3.12781 D42 -3.05612 -0.00002 0.00000 0.00280 0.00281 -3.05331 D43 -0.94599 -0.00004 0.00000 0.00340 0.00340 -0.94259 D44 1.17732 -0.00002 0.00000 0.00333 0.00333 1.18066 D45 1.11888 0.00000 0.00000 0.00337 0.00338 1.12226 D46 -3.05418 -0.00002 0.00000 0.00397 0.00397 -3.05021 D47 -0.93086 0.00000 0.00000 0.00390 0.00390 -0.92696 D48 0.01118 0.00001 0.00000 -0.00309 -0.00309 0.00809 D49 -3.12160 -0.00001 0.00000 -0.00436 -0.00436 -3.12595 D50 1.18725 0.00001 0.00000 0.00767 0.00768 1.19493 D51 -0.57059 -0.00001 0.00000 0.00878 0.00879 -0.56180 D52 2.95875 0.00001 0.00000 0.00597 0.00597 2.96472 D53 -2.98859 0.00000 0.00000 0.00683 0.00683 -2.98176 D54 1.53675 -0.00003 0.00000 0.00795 0.00795 1.54470 D55 -1.21710 0.00000 0.00000 0.00513 0.00513 -1.21197 D56 -0.97206 0.00000 0.00000 0.00650 0.00651 -0.96555 D57 -2.72990 -0.00003 0.00000 0.00762 0.00762 -2.72228 D58 0.79943 0.00000 0.00000 0.00481 0.00481 0.80424 D59 0.01081 0.00000 0.00000 -0.01139 -0.01139 -0.00059 D60 2.10398 -0.00002 0.00000 -0.01379 -0.01379 2.09019 D61 -2.14784 -0.00002 0.00000 -0.01428 -0.01427 -2.16211 D62 -2.08029 0.00001 0.00000 -0.01087 -0.01087 -2.09116 D63 0.01288 -0.00001 0.00000 -0.01327 -0.01327 -0.00038 D64 2.04425 -0.00001 0.00000 -0.01376 -0.01375 2.03050 D65 2.17167 0.00000 0.00000 -0.01044 -0.01044 2.16123 D66 -2.01834 -0.00002 0.00000 -0.01284 -0.01284 -2.03118 D67 0.01302 -0.00002 0.00000 -0.01333 -0.01332 -0.00030 D68 -1.14964 -0.00003 0.00000 -0.00032 -0.00032 -1.14996 D69 1.82201 -0.00001 0.00000 0.00017 0.00018 1.82218 D70 0.58924 0.00003 0.00000 -0.00159 -0.00159 0.58765 D71 -2.72229 0.00005 0.00000 -0.00109 -0.00110 -2.72339 D72 -2.95442 0.00000 0.00000 0.00123 0.00123 -2.95319 D73 0.01723 0.00002 0.00000 0.00173 0.00173 0.01896 D74 -1.20202 0.00000 0.00000 0.00780 0.00781 -1.19421 D75 2.97222 0.00003 0.00000 0.01013 0.01014 2.98236 D76 0.95546 0.00002 0.00000 0.01074 0.01075 0.96622 D77 0.55443 0.00001 0.00000 0.00818 0.00817 0.56260 D78 -1.55451 0.00004 0.00000 0.01050 0.01051 -1.54400 D79 2.71191 0.00003 0.00000 0.01111 0.01112 2.72303 D80 -2.97310 -0.00001 0.00000 0.00932 0.00932 -2.96378 D81 1.20114 0.00001 0.00000 0.01165 0.01165 1.21280 D82 -0.81562 0.00001 0.00000 0.01225 0.01227 -0.80335 D83 1.14914 0.00002 0.00000 0.00070 0.00070 1.14984 D84 -1.82257 0.00001 0.00000 0.00058 0.00057 -1.82200 D85 -0.58687 -0.00004 0.00000 -0.00103 -0.00102 -0.58789 D86 2.72461 -0.00005 0.00000 -0.00115 -0.00115 2.72346 D87 2.95510 -0.00001 0.00000 -0.00225 -0.00224 2.95285 D88 -0.01661 -0.00002 0.00000 -0.00238 -0.00237 -0.01898 D89 1.47171 -0.00001 0.00000 -0.00284 -0.00284 1.46886 D90 1.61369 -0.00003 0.00000 -0.00849 -0.00846 1.60522 D91 -0.72285 0.00002 0.00000 -0.00465 -0.00464 -0.72750 D92 -0.58087 0.00000 0.00000 -0.01030 -0.01026 -0.59114 D93 -2.75121 0.00000 0.00000 -0.00367 -0.00367 -2.75487 D94 -2.60923 -0.00002 0.00000 -0.00931 -0.00929 -2.61852 D95 0.00220 0.00000 0.00000 -0.00228 -0.00229 -0.00009 D96 2.97460 0.00001 0.00000 -0.00212 -0.00212 2.97248 D97 -2.97016 -0.00002 0.00000 -0.00278 -0.00278 -2.97295 D98 0.00223 -0.00001 0.00000 -0.00261 -0.00261 -0.00038 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.025380 0.001800 NO RMS Displacement 0.004730 0.001200 NO Predicted change in Energy=-4.489517D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.899531 0.141084 -0.448013 2 6 0 0.681779 0.994984 -0.520480 3 6 0 0.152748 1.069134 0.782591 4 6 0 1.043613 0.261530 1.660898 5 8 0 2.081262 -0.287265 0.881794 6 8 0 1.066124 -0.002896 2.852236 7 8 0 2.732679 -0.238071 -1.255365 8 6 0 -2.376655 0.673828 -0.160623 9 6 0 -1.632682 -0.151080 0.833071 10 6 0 -0.612598 -0.295078 -1.678264 11 6 0 -1.804679 0.592725 -1.569624 12 1 0 -3.441265 0.307008 -0.174334 13 1 0 -2.413610 1.743647 0.176766 14 1 0 -2.592874 0.186394 -2.263639 15 1 0 -1.554099 1.621668 -1.941395 16 6 0 -1.029020 -1.341266 0.434944 17 6 0 -0.503831 -1.415472 -0.857779 18 1 0 -0.058612 -0.253588 -2.630423 19 1 0 -1.895975 0.005634 1.891946 20 1 0 0.117556 -2.273325 -1.156644 21 1 0 -0.825703 -2.140168 1.164141 22 1 0 -0.432443 1.894994 1.194808 23 1 0 0.581148 1.753117 -1.301237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489066 0.000000 3 C 2.329574 1.408320 0.000000 4 C 2.279169 2.329654 1.489056 0.000000 5 O 1.408864 2.359892 2.359836 1.408863 0.000000 6 O 3.406896 3.538177 2.503385 1.220539 2.234728 7 O 1.220537 2.503332 3.538092 3.406925 2.234774 8 C 4.318817 3.096233 2.728333 3.896943 4.677966 9 C 3.768696 2.915869 2.163153 2.831625 3.716760 10 C 2.830998 2.163362 2.915928 3.768667 3.716294 11 C 3.896558 2.728551 3.096999 4.319575 4.678074 12 H 5.350377 4.194356 3.796508 4.846058 5.653926 13 H 4.643463 3.260074 2.721798 4.043725 4.982524 14 H 4.845643 3.796811 4.194900 5.350857 5.653818 15 H 4.043499 2.722294 3.261705 4.644846 4.982999 16 C 3.399027 3.049218 2.706928 2.892702 3.314280 17 C 2.892563 2.707350 3.048799 3.398625 3.313861 18 H 2.958547 2.561048 3.666460 4.460457 4.112890 19 H 4.460899 3.666528 2.561048 2.959737 4.113953 20 H 3.083336 3.377113 3.864441 3.901489 3.457717 21 H 3.902570 3.865181 3.376768 3.083709 3.458817 22 H 3.348607 2.234664 1.092893 2.250374 3.343493 23 H 2.250506 1.092920 2.234659 3.348574 3.343520 6 7 8 9 10 6 O 0.000000 7 O 4.439043 0.000000 8 C 4.624717 5.304274 0.000000 9 C 3.373802 4.839991 1.490435 0.000000 10 C 4.840342 3.372384 2.520696 2.714426 0.000000 11 C 5.305575 4.623483 1.522832 2.521066 1.490320 12 H 5.438081 6.291528 1.126117 2.120302 3.259704 13 H 4.724098 5.697587 1.122369 2.151877 3.292595 14 H 6.292557 5.436755 2.169566 3.259673 2.120371 15 H 5.699445 4.722895 2.178566 3.293398 2.151645 16 C 3.467588 4.269024 2.496282 1.392643 2.394485 17 C 4.268998 3.466893 2.891137 2.394153 1.392950 18 H 5.602448 3.111644 3.511885 3.805785 1.102374 19 H 3.113882 5.602624 2.211465 1.102315 3.805769 20 H 4.703801 3.315249 3.987337 3.395029 2.172250 21 H 3.316113 4.704686 3.475489 2.171933 3.395443 22 H 2.931682 4.535561 2.666159 2.399552 3.617100 23 H 4.535430 2.931897 3.348801 3.616944 2.400476 11 12 13 14 15 11 C 0.000000 12 H 2.169535 0.000000 13 H 2.178371 1.800911 0.000000 14 H 1.126061 2.258209 2.900474 0.000000 15 H 1.122376 2.900384 2.289158 1.800807 0.000000 16 C 2.891411 2.984452 3.391229 3.473000 3.834275 17 C 2.496354 3.473119 3.833742 2.984380 3.391388 18 H 2.211400 4.217699 4.173162 2.598192 2.495562 19 H 3.512190 2.597742 2.496093 4.217491 4.174081 20 H 3.475597 4.504249 4.931617 3.823883 4.310595 21 H 3.987551 3.823788 4.310496 4.503938 4.932172 22 H 3.349780 3.667324 2.232563 4.421271 3.341944 23 H 2.666592 4.420515 3.339635 3.668141 2.233017 16 17 18 19 20 16 C 0.000000 17 C 1.397305 0.000000 18 H 3.394290 2.165747 0.000000 19 H 2.165318 3.393905 4.888243 0.000000 20 H 2.171755 1.100614 2.506470 4.306026 0.000000 21 H 1.100596 2.171852 4.306544 2.505922 2.508687 22 H 3.377377 3.895818 4.403243 2.489500 4.817334 23 H 3.896431 3.378431 2.490560 4.402983 4.055621 21 22 23 21 H 0.000000 22 H 4.054396 0.000000 23 H 4.818193 2.697728 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 1.466733 -1.139935 -0.243523 2 6 0 0.277766 -0.704040 -1.026895 3 6 0 0.278170 0.704280 -1.026534 4 6 0 1.467622 1.139234 -0.243395 5 8 0 2.155384 -0.000644 0.217643 6 8 0 1.949876 2.218944 0.058883 7 8 0 1.947661 -2.220098 0.059241 8 6 0 -2.401376 0.761543 -0.516091 9 6 0 -1.303425 1.357548 0.296730 10 6 0 -1.303685 -1.356878 0.297096 11 6 0 -2.401831 -0.761289 -0.515554 12 1 0 -3.375949 1.129630 -0.088472 13 1 0 -2.352273 1.144183 -1.570077 14 1 0 -3.376379 -1.128578 -0.087340 15 1 0 -2.353274 -1.144974 -1.569194 16 6 0 -0.846407 0.699323 1.435734 17 6 0 -0.846448 -0.697983 1.435999 18 1 0 -1.153106 -2.443814 0.191613 19 1 0 -1.153017 2.444429 0.191066 20 1 0 -0.349265 -1.253452 2.245700 21 1 0 -0.349560 1.255235 2.245311 22 1 0 -0.141351 1.349317 -1.802643 23 1 0 -0.141922 -1.348411 -1.803504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578111 0.8581182 0.6509945 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 468.6269912335 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000593 0.000164 0.000490 Ang= 0.09 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) = -0.515044644438E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006654 -0.000086642 -0.000073831 2 6 -0.000034156 0.000183227 0.000132235 3 6 0.000062590 0.000227563 -0.000114367 4 6 -0.000028968 -0.000073837 0.000050350 5 8 0.000143468 -0.000131342 0.000054361 6 8 0.000015792 0.000015858 0.000082461 7 8 0.000096788 0.000017504 -0.000040931 8 6 -0.000091206 0.000068634 0.000043787 9 6 -0.000232932 0.000081177 0.000109673 10 6 0.000023504 -0.000237671 -0.000083333 11 6 -0.000001760 0.000079642 -0.000031405 12 1 -0.000035208 0.000009780 0.000026863 13 1 0.000012620 0.000032758 0.000013451 14 1 -0.000024034 -0.000017945 -0.000059019 15 1 0.000001232 0.000045865 0.000017792 16 6 0.000062315 -0.000163786 0.000051215 17 6 0.000115712 0.000045758 -0.000198028 18 1 -0.000003656 -0.000017286 0.000008537 19 1 -0.000019223 0.000022051 0.000035829 20 1 0.000017904 -0.000008140 -0.000005941 21 1 0.000033929 -0.000031291 0.000014215 22 1 -0.000054100 -0.000005767 0.000004277 23 1 -0.000053955 -0.000056111 -0.000038192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237671 RMS 0.000083013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274335 RMS 0.000044423 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 15 16 17 24 25 26 27 28 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05186 0.00105 0.00340 0.00716 0.01162 Eigenvalues --- 0.01352 0.01531 0.01910 0.02054 0.02238 Eigenvalues --- 0.02923 0.03065 0.03263 0.03401 0.03514 Eigenvalues --- 0.03876 0.03929 0.04165 0.04585 0.05207 Eigenvalues --- 0.05324 0.05364 0.06285 0.06699 0.07051 Eigenvalues --- 0.07402 0.07424 0.08569 0.08617 0.08884 Eigenvalues --- 0.10269 0.10697 0.12362 0.13727 0.15655 Eigenvalues --- 0.15830 0.17855 0.21856 0.24978 0.25053 Eigenvalues --- 0.26197 0.28331 0.28858 0.29382 0.30560 Eigenvalues --- 0.31265 0.31313 0.31440 0.31501 0.32681 Eigenvalues --- 0.32720 0.33027 0.33337 0.34046 0.34100 Eigenvalues --- 0.35712 0.37852 0.39265 0.42509 0.52490 Eigenvalues --- 0.57208 0.96243 1.021161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D13 D19 D16 1 0.53533 0.53348 0.14720 -0.13013 0.12826 D85 D86 D37 D71 D77 1 0.12467 0.12358 -0.11748 -0.11663 -0.11401 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00635 0.02252 0.00017 -0.05186 2 R2 -0.00207 0.01150 0.00000 0.00105 3 R3 0.00047 -0.00097 0.00000 0.00340 4 R4 0.05638 -0.11188 0.00004 0.00716 5 R5 -0.33194 0.53533 -0.00004 0.01162 6 R6 0.14378 0.08399 0.00002 0.01352 7 R7 0.00228 -0.00607 0.00001 0.01531 8 R8 0.00552 0.02346 0.00000 0.01910 9 R9 -0.37483 0.53348 0.00000 0.02054 10 R10 0.01091 -0.00399 -0.00001 0.02238 11 R11 -0.00262 0.01194 -0.00001 0.02923 12 R12 0.00047 -0.00047 0.00001 0.03065 13 R13 0.02108 -0.00051 -0.00001 0.03263 14 R14 0.00689 0.00619 0.00001 0.03401 15 R15 -0.00246 0.00385 0.00001 0.03514 16 R16 -0.00131 0.00046 0.00004 0.03876 17 R17 0.04948 -0.09650 0.00001 0.03929 18 R18 0.00622 -0.00061 -0.00001 0.04165 19 R19 0.01972 -0.00507 0.00001 0.04585 20 R20 0.04904 -0.10178 0.00001 0.05207 21 R21 0.00621 -0.00252 0.00000 0.05324 22 R22 -0.00199 0.00354 0.00001 0.05364 23 R23 0.00875 0.00299 0.00000 0.06285 24 R24 0.16585 -0.01086 -0.00001 0.06699 25 R25 -0.03044 0.11128 -0.00001 0.07051 26 R26 -0.00237 0.00145 0.00001 0.07402 27 R27 -0.00236 0.00042 0.00003 0.07424 28 A1 0.00703 -0.01058 0.00002 0.08569 29 A2 -0.00486 0.00716 -0.00002 0.08617 30 A3 -0.00220 0.00344 0.00000 0.08884 31 A4 -0.01132 0.01946 0.00001 0.10269 32 A5 0.09773 -0.01491 0.00000 0.10697 33 A6 0.07094 -0.05369 -0.00001 0.12362 34 A7 -0.01740 0.00642 -0.00001 0.13727 35 A8 0.02071 -0.02498 -0.00002 0.15655 36 A9 0.01488 0.00209 -0.00001 0.15830 37 A10 -0.05442 0.03747 -0.00005 0.17855 38 A11 0.05212 -0.08297 0.00007 0.21856 39 A12 -0.00828 0.01531 0.00000 0.24978 40 A13 0.00357 -0.00540 -0.00011 0.25053 41 A14 -0.04783 0.03752 0.00004 0.26197 42 A15 0.10152 -0.02459 0.00008 0.28331 43 A16 -0.02378 0.01622 -0.00001 0.28858 44 A17 0.05789 -0.10240 -0.00002 0.29382 45 A18 0.00567 -0.00855 0.00000 0.30560 46 A19 -0.00415 0.00526 0.00001 0.31265 47 A20 -0.00156 0.00362 0.00001 0.31313 48 A21 0.00696 -0.01523 0.00000 0.31440 49 A22 -0.00803 0.01437 0.00006 0.31501 50 A23 0.00343 -0.01347 0.00003 0.32681 51 A24 -0.00299 0.00848 -0.00001 0.32720 52 A25 -0.00058 -0.01562 0.00002 0.33027 53 A26 0.00439 0.00629 -0.00005 0.33337 54 A27 0.00459 -0.00190 0.00001 0.34046 55 A28 0.06269 -0.08168 0.00000 0.34100 56 A29 0.05592 -0.01706 0.00025 0.35712 57 A30 0.02226 -0.03235 -0.00025 0.37852 58 A31 -0.03941 0.02780 -0.00003 0.39265 59 A32 0.00007 0.00372 -0.00012 0.42509 60 A33 -0.01540 0.01880 -0.00002 0.52490 61 A34 0.07594 -0.07491 0.00035 0.57208 62 A35 0.03630 -0.01702 0.00001 0.96243 63 A36 0.03723 -0.04653 0.00014 1.02116 64 A37 -0.03864 0.02929 0.000001000.00000 65 A38 -0.00332 0.00566 0.000001000.00000 66 A39 -0.01576 0.01823 0.000001000.00000 67 A40 -0.02512 0.01988 0.000001000.00000 68 A41 0.00080 -0.01746 0.000001000.00000 69 A42 0.01707 0.00694 0.000001000.00000 70 A43 0.01039 -0.01862 0.000001000.00000 71 A44 0.00190 0.00171 0.000001000.00000 72 A45 -0.00404 0.00583 0.000001000.00000 73 A46 -0.11136 0.09736 0.000001000.00000 74 A47 -0.10514 0.07637 0.000001000.00000 75 A48 -0.01680 0.01564 0.000001000.00000 76 A49 -0.00555 0.01457 0.000001000.00000 77 A50 0.02493 -0.03024 0.000001000.00000 78 A51 -0.01704 0.01664 0.000001000.00000 79 A52 -0.00483 0.01333 0.000001000.00000 80 A53 0.02463 -0.02937 0.000001000.00000 81 D1 -0.00205 -0.02796 0.000001000.00000 82 D2 -0.06027 -0.00082 0.000001000.00000 83 D3 -0.16938 0.03242 0.000001000.00000 84 D4 -0.17710 0.10482 0.000001000.00000 85 D5 0.00305 -0.03192 0.000001000.00000 86 D6 -0.05517 -0.00478 0.000001000.00000 87 D7 -0.16427 0.02846 0.000001000.00000 88 D8 -0.17200 0.10086 0.000001000.00000 89 D9 0.00449 0.04421 0.000001000.00000 90 D10 0.00042 0.04738 0.000001000.00000 91 D11 -0.00115 0.00131 0.000001000.00000 92 D12 -0.11363 0.02481 0.000001000.00000 93 D13 -0.17068 0.14720 0.000001000.00000 94 D14 0.11285 -0.01763 0.000001000.00000 95 D15 0.00037 0.00588 0.000001000.00000 96 D16 -0.05668 0.12826 0.000001000.00000 97 D17 0.11707 -0.05845 0.000001000.00000 98 D18 -0.05246 0.08744 0.000001000.00000 99 D19 0.17300 -0.13013 0.000001000.00000 100 D20 0.06052 -0.10662 0.000001000.00000 101 D21 0.00347 0.01576 0.000001000.00000 102 D22 0.02082 0.01819 0.000001000.00000 103 D23 0.03979 0.00531 0.000001000.00000 104 D24 0.03904 0.00101 0.000001000.00000 105 D25 -0.01334 0.01084 0.000001000.00000 106 D26 0.00562 -0.00204 0.000001000.00000 107 D27 0.00487 -0.00634 0.000001000.00000 108 D28 0.02059 0.00775 0.000001000.00000 109 D29 0.03955 -0.00513 0.000001000.00000 110 D30 0.03880 -0.00943 0.000001000.00000 111 D31 0.17610 -0.03397 0.000001000.00000 112 D32 0.02232 0.01868 0.000001000.00000 113 D33 0.00398 0.02575 0.000001000.00000 114 D34 -0.00159 0.07167 0.000001000.00000 115 D35 0.04602 0.01479 0.000001000.00000 116 D36 0.04044 0.06071 0.000001000.00000 117 D37 0.17052 -0.11748 0.000001000.00000 118 D38 0.16494 -0.07156 0.000001000.00000 119 D39 0.01201 -0.02197 0.000001000.00000 120 D40 -0.00691 -0.01189 0.000001000.00000 121 D41 -0.00449 -0.00381 0.000001000.00000 122 D42 -0.02171 -0.02694 0.000001000.00000 123 D43 -0.04064 -0.01686 0.000001000.00000 124 D44 -0.03821 -0.00878 0.000001000.00000 125 D45 -0.01635 -0.02200 0.000001000.00000 126 D46 -0.03528 -0.01192 0.000001000.00000 127 D47 -0.03285 -0.00384 0.000001000.00000 128 D48 -0.00520 -0.04339 0.000001000.00000 129 D49 -0.00076 -0.07976 0.000001000.00000 130 D50 -0.00462 0.04900 0.000001000.00000 131 D51 -0.10010 0.11268 0.000001000.00000 132 D52 0.05318 -0.02939 0.000001000.00000 133 D53 -0.00799 0.02899 0.000001000.00000 134 D54 -0.10347 0.09267 0.000001000.00000 135 D55 0.04981 -0.04940 0.000001000.00000 136 D56 -0.00221 0.02368 0.000001000.00000 137 D57 -0.09769 0.08737 0.000001000.00000 138 D58 0.05560 -0.05471 0.000001000.00000 139 D59 -0.04284 -0.00099 0.000001000.00000 140 D60 -0.04537 -0.02396 0.000001000.00000 141 D61 -0.04012 -0.02308 0.000001000.00000 142 D62 -0.04158 0.01773 0.000001000.00000 143 D63 -0.04411 -0.00524 0.000001000.00000 144 D64 -0.03886 -0.00436 0.000001000.00000 145 D65 -0.04926 0.02547 0.000001000.00000 146 D66 -0.05178 0.00250 0.000001000.00000 147 D67 -0.04653 0.00338 0.000001000.00000 148 D68 0.03703 -0.01334 0.000001000.00000 149 D69 0.05661 -0.01648 0.000001000.00000 150 D70 0.13583 -0.11350 0.000001000.00000 151 D71 0.15540 -0.11663 0.000001000.00000 152 D72 -0.02003 0.03066 0.000001000.00000 153 D73 -0.00046 0.02752 0.000001000.00000 154 D74 0.08353 -0.05474 0.000001000.00000 155 D75 0.09101 -0.03229 0.000001000.00000 156 D76 0.08904 -0.02976 0.000001000.00000 157 D77 0.16415 -0.11401 0.000001000.00000 158 D78 0.17162 -0.09155 0.000001000.00000 159 D79 0.16965 -0.08903 0.000001000.00000 160 D80 0.00254 0.03579 0.000001000.00000 161 D81 0.01001 0.05825 0.000001000.00000 162 D82 0.00804 0.06077 0.000001000.00000 163 D83 -0.03853 0.03282 0.000001000.00000 164 D84 -0.05927 0.03173 0.000001000.00000 165 D85 -0.14119 0.12467 0.000001000.00000 166 D86 -0.16192 0.12358 0.000001000.00000 167 D87 0.02399 -0.02809 0.000001000.00000 168 D88 0.00325 -0.02918 0.000001000.00000 169 D89 0.00919 -0.04001 0.000001000.00000 170 D90 -0.03936 -0.02525 0.000001000.00000 171 D91 0.02783 -0.07165 0.000001000.00000 172 D92 -0.02071 -0.05689 0.000001000.00000 173 D93 0.01684 -0.05377 0.000001000.00000 174 D94 -0.03171 -0.03901 0.000001000.00000 175 D95 -0.01509 -0.00752 0.000001000.00000 176 D96 0.00261 -0.00215 0.000001000.00000 177 D97 -0.03153 -0.00889 0.000001000.00000 178 D98 -0.01383 -0.00351 0.000001000.00000 RFO step: Lambda0=5.531978370D-07 Lambda=-1.23387148D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053705 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81393 0.00018 0.00000 0.00037 0.00037 2.81430 R2 2.66237 0.00012 0.00000 0.00017 0.00017 2.66254 R3 2.30648 0.00009 0.00000 0.00008 0.00008 2.30656 R4 2.66134 0.00000 0.00000 0.00034 0.00034 2.66168 R5 4.08816 0.00009 0.00000 -0.00222 -0.00222 4.08595 R6 5.14439 0.00003 0.00000 -0.00200 -0.00200 5.14238 R7 2.06532 -0.00001 0.00000 0.00000 0.00001 2.06532 R8 2.81391 0.00018 0.00000 0.00034 0.00034 2.81425 R9 4.08777 0.00011 0.00000 -0.00139 -0.00139 4.08638 R10 2.06527 0.00003 0.00000 0.00008 0.00008 2.06535 R11 2.66236 0.00013 0.00000 0.00025 0.00025 2.66261 R12 2.30648 0.00008 0.00000 0.00006 0.00006 2.30655 R13 2.81651 0.00007 0.00000 0.00018 0.00018 2.81669 R14 2.87774 0.00014 0.00000 0.00030 0.00030 2.87803 R15 2.12805 0.00003 0.00000 0.00003 0.00003 2.12808 R16 2.12097 0.00003 0.00000 0.00011 0.00011 2.12108 R17 2.63171 0.00027 0.00000 0.00087 0.00087 2.63259 R18 2.08307 0.00004 0.00000 0.00010 0.00010 2.08318 R19 2.81630 0.00016 0.00000 0.00048 0.00048 2.81678 R20 2.63229 -0.00006 0.00000 0.00014 0.00014 2.63244 R21 2.08319 -0.00001 0.00000 -0.00003 -0.00003 2.08316 R22 2.12795 0.00006 0.00000 0.00010 0.00010 2.12805 R23 2.12098 0.00002 0.00000 0.00009 0.00009 2.12107 R24 4.21979 -0.00002 0.00000 -0.00191 -0.00191 4.21788 R25 2.64052 0.00018 0.00000 -0.00014 -0.00014 2.64038 R26 2.07982 0.00004 0.00000 0.00008 0.00008 2.07990 R27 2.07986 0.00002 0.00000 0.00002 0.00002 2.07988 A1 1.90263 0.00002 0.00000 0.00012 0.00012 1.90274 A2 2.35207 0.00000 0.00000 -0.00007 -0.00007 2.35200 A3 2.02846 -0.00002 0.00000 -0.00006 -0.00006 2.02840 A4 1.86750 0.00001 0.00000 -0.00003 -0.00003 1.86747 A5 1.74506 -0.00003 0.00000 0.00058 0.00058 1.74565 A6 2.54827 0.00000 0.00000 0.00117 0.00117 2.54943 A7 2.10348 0.00000 0.00000 -0.00014 -0.00014 2.10335 A8 1.87740 0.00003 0.00000 0.00013 0.00013 1.87753 A9 1.73382 0.00000 0.00000 -0.00061 -0.00061 1.73320 A10 2.20170 -0.00001 0.00000 -0.00009 -0.00009 2.20162 A11 1.54704 -0.00002 0.00000 -0.00015 -0.00015 1.54689 A12 1.86760 -0.00001 0.00000 -0.00013 -0.00013 1.86747 A13 1.87753 0.00001 0.00000 0.00009 0.00009 1.87762 A14 2.20175 0.00001 0.00000 -0.00003 -0.00003 2.20172 A15 1.74579 0.00000 0.00000 -0.00012 -0.00012 1.74567 A16 2.10332 0.00001 0.00000 -0.00001 -0.00001 2.10331 A17 1.54630 -0.00002 0.00000 0.00035 0.00035 1.54666 A18 1.90257 0.00003 0.00000 0.00018 0.00018 1.90275 A19 2.35218 -0.00002 0.00000 -0.00013 -0.00013 2.35205 A20 2.02840 -0.00001 0.00000 -0.00005 -0.00005 2.02835 A21 1.88445 -0.00005 0.00000 -0.00014 -0.00014 1.88430 A22 1.98222 -0.00004 0.00000 -0.00027 -0.00027 1.98195 A23 1.87521 0.00001 0.00000 0.00025 0.00025 1.87546 A24 1.92151 0.00000 0.00000 -0.00019 -0.00019 1.92133 A25 1.90336 0.00002 0.00000 0.00040 0.00040 1.90377 A26 1.91906 0.00002 0.00000 -0.00012 -0.00012 1.91894 A27 1.85774 -0.00001 0.00000 -0.00004 -0.00004 1.85769 A28 1.65513 0.00000 0.00000 0.00007 0.00007 1.65521 A29 1.68871 -0.00004 0.00000 -0.00014 -0.00014 1.68857 A30 1.71062 0.00001 0.00000 0.00044 0.00044 1.71106 A31 2.09298 0.00001 0.00000 0.00002 0.00002 2.09300 A32 2.02921 -0.00002 0.00000 -0.00014 -0.00014 2.02908 A33 2.09399 0.00002 0.00000 -0.00002 -0.00002 2.09396 A34 1.65523 -0.00005 0.00000 0.00008 0.00008 1.65531 A35 1.68876 0.00001 0.00000 -0.00001 -0.00001 1.68875 A36 1.71038 0.00002 0.00000 0.00053 0.00053 1.71090 A37 2.09286 0.00004 0.00000 0.00013 0.00013 2.09299 A38 2.02920 0.00000 0.00000 -0.00009 -0.00009 2.02911 A39 2.09416 -0.00003 0.00000 -0.00027 -0.00027 2.09389 A40 1.98189 0.00004 0.00000 0.00010 0.00010 1.98199 A41 1.90346 0.00001 0.00000 0.00030 0.00030 1.90377 A42 1.91932 -0.00003 0.00000 -0.00047 -0.00047 1.91884 A43 1.87549 -0.00002 0.00000 0.00004 0.00004 1.87552 A44 1.92133 0.00000 0.00000 -0.00008 -0.00008 1.92124 A45 1.85764 0.00001 0.00000 0.00013 0.00013 1.85777 A46 1.36886 0.00002 0.00000 0.00021 0.00021 1.36907 A47 1.74415 0.00001 0.00000 0.00020 0.00020 1.74435 A48 2.06325 -0.00002 0.00000 0.00003 0.00003 2.06328 A49 2.10717 0.00003 0.00000 0.00000 0.00000 2.10717 A50 2.10015 -0.00001 0.00000 -0.00005 -0.00005 2.10009 A51 2.06335 0.00000 0.00000 -0.00012 -0.00012 2.06323 A52 2.10721 -0.00001 0.00000 -0.00005 -0.00005 2.10716 A53 2.09997 0.00001 0.00000 0.00019 0.00019 2.10015 D1 0.00460 0.00001 0.00000 0.00098 0.00098 0.00559 D2 -1.94983 -0.00002 0.00000 0.00062 0.00062 -1.94921 D3 -2.42471 -0.00002 0.00000 0.00024 0.00024 -2.42447 D4 2.68670 0.00002 0.00000 0.00047 0.00047 2.68717 D5 -3.12806 0.00003 0.00000 0.00231 0.00231 -3.12575 D6 1.20070 0.00000 0.00000 0.00194 0.00194 1.20264 D7 0.72581 0.00000 0.00000 0.00157 0.00157 0.72738 D8 -0.44596 0.00004 0.00000 0.00180 0.00180 -0.44417 D9 -0.00787 -0.00001 0.00000 -0.00122 -0.00122 -0.00909 D10 3.12666 -0.00002 0.00000 -0.00228 -0.00228 3.12438 D11 0.00036 -0.00001 0.00000 -0.00035 -0.00035 0.00001 D12 -1.86241 -0.00001 0.00000 -0.00020 -0.00020 -1.86261 D13 2.64905 0.00001 0.00000 -0.00073 -0.00073 2.64832 D14 1.86221 -0.00002 0.00000 0.00035 0.00035 1.86256 D15 -0.00056 -0.00003 0.00000 0.00050 0.00050 -0.00006 D16 -1.77228 -0.00001 0.00000 -0.00003 -0.00003 -1.77231 D17 2.76259 0.00000 0.00000 0.00072 0.00072 2.76331 D18 -0.87191 0.00002 0.00000 0.00034 0.00034 -0.87156 D19 -2.64840 -0.00002 0.00000 0.00022 0.00022 -2.64818 D20 1.77202 -0.00002 0.00000 0.00037 0.00037 1.77239 D21 0.00029 -0.00001 0.00000 -0.00016 -0.00016 0.00013 D22 3.05397 0.00001 0.00000 -0.00025 -0.00025 3.05372 D23 0.94335 -0.00002 0.00000 -0.00040 -0.00040 0.94295 D24 -1.18003 0.00000 0.00000 -0.00024 -0.00024 -1.18026 D25 1.10726 -0.00001 0.00000 -0.00050 -0.00050 1.10676 D26 -1.00336 -0.00004 0.00000 -0.00065 -0.00065 -1.00400 D27 -3.12674 -0.00001 0.00000 -0.00048 -0.00048 -3.12722 D28 -1.12134 0.00000 0.00000 -0.00038 -0.00038 -1.12172 D29 3.05122 -0.00003 0.00000 -0.00052 -0.00052 3.05070 D30 0.92784 0.00000 0.00000 -0.00036 -0.00036 0.92748 D31 1.21079 0.00001 0.00000 -0.00017 -0.00017 1.21062 D32 -1.24486 -0.00003 0.00000 -0.00095 -0.00095 -1.24581 D33 -0.00521 0.00000 0.00000 -0.00039 -0.00039 -0.00560 D34 3.12684 -0.00001 0.00000 -0.00105 -0.00105 3.12580 D35 1.94968 0.00001 0.00000 -0.00037 -0.00037 1.94931 D36 -1.20145 0.00000 0.00000 -0.00103 -0.00103 -1.20248 D37 -2.68731 -0.00001 0.00000 -0.00003 -0.00003 -2.68734 D38 0.44474 -0.00003 0.00000 -0.00069 -0.00069 0.44405 D39 -1.10615 -0.00002 0.00000 -0.00056 -0.00056 -1.10672 D40 1.00457 -0.00001 0.00000 -0.00055 -0.00055 1.00402 D41 3.12781 0.00000 0.00000 -0.00051 -0.00051 3.12730 D42 -3.05331 -0.00001 0.00000 -0.00040 -0.00040 -3.05371 D43 -0.94259 -0.00001 0.00000 -0.00039 -0.00039 -0.94298 D44 1.18066 0.00001 0.00000 -0.00035 -0.00035 1.18031 D45 1.12226 -0.00001 0.00000 -0.00045 -0.00045 1.12181 D46 -3.05021 -0.00001 0.00000 -0.00044 -0.00043 -3.05064 D47 -0.92696 0.00000 0.00000 -0.00039 -0.00039 -0.92736 D48 0.00809 0.00000 0.00000 0.00100 0.00100 0.00909 D49 -3.12595 0.00002 0.00000 0.00153 0.00153 -3.12443 D50 1.19493 -0.00001 0.00000 -0.00052 -0.00052 1.19441 D51 -0.56180 0.00003 0.00000 -0.00041 -0.00041 -0.56220 D52 2.96472 0.00000 0.00000 -0.00001 -0.00001 2.96471 D53 -2.98176 0.00000 0.00000 -0.00001 -0.00001 -2.98177 D54 1.54470 0.00005 0.00000 0.00010 0.00010 1.54480 D55 -1.21197 0.00001 0.00000 0.00049 0.00049 -1.21147 D56 -0.96555 -0.00001 0.00000 -0.00002 -0.00002 -0.96557 D57 -2.72228 0.00004 0.00000 0.00009 0.00009 -2.72219 D58 0.80424 0.00000 0.00000 0.00048 0.00048 0.80472 D59 -0.00059 0.00001 0.00000 0.00047 0.00047 -0.00012 D60 2.09019 0.00001 0.00000 0.00080 0.00080 2.09099 D61 -2.16211 0.00001 0.00000 0.00086 0.00087 -2.16125 D62 -2.09116 0.00000 0.00000 0.00005 0.00005 -2.09111 D63 -0.00038 0.00001 0.00000 0.00038 0.00038 0.00000 D64 2.03050 0.00000 0.00000 0.00045 0.00045 2.03095 D65 2.16123 -0.00001 0.00000 -0.00006 -0.00006 2.16116 D66 -2.03118 0.00000 0.00000 0.00027 0.00027 -2.03092 D67 -0.00030 -0.00001 0.00000 0.00033 0.00033 0.00004 D68 -1.14996 0.00001 0.00000 0.00020 0.00020 -1.14976 D69 1.82218 0.00000 0.00000 0.00005 0.00005 1.82223 D70 0.58765 -0.00002 0.00000 0.00021 0.00021 0.58786 D71 -2.72339 -0.00003 0.00000 0.00006 0.00006 -2.72333 D72 -2.95319 0.00002 0.00000 -0.00022 -0.00022 -2.95341 D73 0.01896 0.00000 0.00000 -0.00038 -0.00038 0.01858 D74 -1.19421 0.00001 0.00000 -0.00023 -0.00023 -1.19445 D75 2.98236 -0.00001 0.00000 -0.00071 -0.00071 2.98166 D76 0.96622 -0.00001 0.00000 -0.00084 -0.00084 0.96537 D77 0.56260 0.00000 0.00000 -0.00017 -0.00017 0.56243 D78 -1.54400 -0.00002 0.00000 -0.00064 -0.00064 -1.54465 D79 2.72303 -0.00002 0.00000 -0.00078 -0.00078 2.72225 D80 -2.96378 0.00001 0.00000 -0.00085 -0.00085 -2.96464 D81 1.21280 0.00000 0.00000 -0.00133 -0.00133 1.21147 D82 -0.80335 0.00000 0.00000 -0.00146 -0.00146 -0.80482 D83 1.14984 -0.00001 0.00000 0.00007 0.00007 1.14990 D84 -1.82200 -0.00001 0.00000 -0.00004 -0.00004 -1.82204 D85 -0.58789 0.00003 0.00000 -0.00005 -0.00005 -0.58794 D86 2.72346 0.00003 0.00000 -0.00016 -0.00016 2.72330 D87 2.95285 0.00000 0.00000 0.00061 0.00061 2.95347 D88 -0.01898 0.00000 0.00000 0.00050 0.00050 -0.01848 D89 1.46886 0.00001 0.00000 0.00043 0.00043 1.46930 D90 1.60522 0.00002 0.00000 0.00101 0.00101 1.60623 D91 -0.72750 -0.00001 0.00000 0.00070 0.00070 -0.72680 D92 -0.59114 -0.00001 0.00000 0.00127 0.00127 -0.58987 D93 -2.75487 0.00001 0.00000 0.00062 0.00062 -2.75425 D94 -2.61852 0.00001 0.00000 0.00120 0.00120 -2.61732 D95 -0.00009 0.00000 0.00000 0.00011 0.00011 0.00002 D96 2.97248 0.00000 0.00000 0.00020 0.00020 2.97267 D97 -2.97295 0.00001 0.00000 0.00026 0.00026 -2.97268 D98 -0.00038 0.00001 0.00000 0.00035 0.00035 -0.00003 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.002443 0.001800 NO RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-3.403496D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.899549 0.140509 -0.447948 2 6 0 0.681432 0.994178 -0.521023 3 6 0 0.152217 1.068912 0.782135 4 6 0 1.043164 0.261465 1.660809 5 8 0 2.080676 -0.288221 0.881916 6 8 0 1.066059 -0.001744 2.852444 7 8 0 2.733972 -0.237242 -1.254704 8 6 0 -2.376993 0.673880 -0.160352 9 6 0 -1.632556 -0.150938 0.833212 10 6 0 -0.612457 -0.294964 -1.678187 11 6 0 -1.804717 0.593007 -1.569414 12 1 0 -3.441649 0.307146 -0.173865 13 1 0 -2.413835 1.743727 0.177165 14 1 0 -2.592743 0.187185 -2.264003 15 1 0 -1.553787 1.622220 -1.940342 16 6 0 -1.028610 -1.341435 0.434834 17 6 0 -0.503550 -1.415558 -0.857866 18 1 0 -0.058935 -0.253805 -2.630615 19 1 0 -1.895956 0.005593 1.892145 20 1 0 0.117766 -2.273364 -1.157052 21 1 0 -0.825000 -2.140325 1.164024 22 1 0 -0.432691 1.895178 1.194046 23 1 0 0.581036 1.752137 -1.301983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489261 0.000000 3 C 2.329851 1.408500 0.000000 4 C 2.279228 2.329830 1.489237 0.000000 5 O 1.408956 2.360226 2.360238 1.408993 0.000000 6 O 3.406983 3.538373 2.503516 1.220573 2.234838 7 O 1.220579 2.503518 3.538391 3.407016 2.234847 8 C 4.319259 3.096229 2.727863 3.896689 4.677902 9 C 3.768565 2.915439 2.162420 2.830984 3.716088 10 C 2.830777 2.162190 2.915145 3.768235 3.715796 11 C 3.896669 2.727819 3.096104 4.319107 4.677805 12 H 5.350821 4.194321 3.796063 4.845788 5.653778 13 H 4.643959 3.260363 2.721394 4.043407 4.982581 14 H 4.845712 3.795977 4.194187 5.350653 5.653642 15 H 4.043295 2.721233 3.260135 4.643716 4.982394 16 C 3.398466 3.048440 2.706426 2.892153 3.313125 17 C 2.892104 2.706376 3.048315 3.398302 3.312998 18 H 2.958915 2.560465 3.666201 4.460543 4.113027 19 H 4.460952 3.666552 2.560817 2.959293 4.113453 20 H 3.082915 3.376253 3.864252 3.901546 3.457051 21 H 3.901772 3.864431 3.376388 3.083087 3.457286 22 H 3.348784 2.234846 1.092934 2.250564 3.343901 23 H 2.250599 1.092923 2.234777 3.348701 3.343859 6 7 8 9 10 6 O 0.000000 7 O 4.439151 0.000000 8 C 4.624718 5.305630 0.000000 9 C 3.373734 4.840807 1.490530 0.000000 10 C 4.840456 3.373612 2.521124 2.714493 0.000000 11 C 5.305461 4.624722 1.522989 2.521052 1.490573 12 H 5.438142 6.293081 1.126130 2.120580 3.260345 13 H 4.723711 5.698631 1.122429 2.151871 3.292955 14 H 6.292898 5.438081 2.169969 3.260219 2.120656 15 H 5.698390 4.723619 2.178389 3.292855 2.151841 16 C 3.468032 4.269754 2.496773 1.393104 2.394398 17 C 4.269537 3.468063 2.891723 2.394507 1.393025 18 H 5.602954 3.113476 3.512291 3.805912 1.102361 19 H 3.113802 5.603379 2.211503 1.102370 3.805913 20 H 4.704846 3.316604 3.987917 3.395508 2.172297 21 H 3.316684 4.705130 3.475975 2.172382 3.395393 22 H 2.931698 4.535565 2.665759 2.399264 3.616458 23 H 4.535484 2.931722 3.349014 3.616731 2.399287 11 12 13 14 15 11 C 0.000000 12 H 2.169981 0.000000 13 H 2.178467 1.800941 0.000000 14 H 1.126113 2.259139 2.900712 0.000000 15 H 1.122422 2.900669 2.288729 1.800975 0.000000 16 C 2.891611 2.985145 3.391676 3.473746 3.834125 17 C 2.496732 3.473901 3.834261 2.985086 3.391585 18 H 2.211559 4.218180 4.173645 2.597896 2.496103 19 H 3.512231 2.597787 2.496090 4.218063 4.173549 20 H 3.475927 4.505011 4.932155 3.824461 4.310824 21 H 3.987810 3.824514 4.310933 4.504840 4.932034 22 H 3.348853 3.666995 2.232020 4.420540 3.340023 23 H 2.665881 4.420706 3.340240 3.667074 2.232007 16 17 18 19 20 16 C 0.000000 17 C 1.397231 0.000000 18 H 3.394140 2.165639 0.000000 19 H 2.165763 3.394263 4.888486 0.000000 20 H 2.171813 1.100626 2.506238 4.306544 0.000000 21 H 1.100636 2.171786 4.306402 2.506406 2.508765 22 H 3.377452 3.895683 4.402938 2.489782 4.817408 23 H 3.895854 3.377552 2.489704 4.403221 4.054662 21 22 23 21 H 0.000000 22 H 4.054638 0.000000 23 H 4.817612 2.697827 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 1.467077 -1.139498 -0.243227 2 6 0 0.277355 -0.704281 -1.026200 3 6 0 0.277193 0.704219 -1.026227 4 6 0 1.466801 1.139731 -0.243290 5 8 0 2.154923 0.000190 0.218441 6 8 0 1.949188 2.219736 0.057856 7 8 0 1.949691 -2.219415 0.057897 8 6 0 -2.401880 0.761260 -0.515789 9 6 0 -1.303650 1.357186 0.296886 10 6 0 -1.303138 -1.357307 0.296926 11 6 0 -2.401653 -0.761728 -0.515699 12 1 0 -3.376491 1.129217 -0.088109 13 1 0 -2.352833 1.144128 -1.569760 14 1 0 -3.376137 -1.129921 -0.087978 15 1 0 -2.352452 -1.144601 -1.569654 16 6 0 -0.846155 0.698589 1.436048 17 6 0 -0.845910 -0.698642 1.436058 18 1 0 -1.152774 -2.444278 0.191636 19 1 0 -1.153634 2.444208 0.191540 20 1 0 -0.348680 -1.254341 2.245587 21 1 0 -0.349126 1.254424 2.245622 22 1 0 -0.142457 1.348869 -1.802645 23 1 0 -0.142072 -1.348957 -1.802702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578036 0.8581138 0.6509622 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 468.6231832390 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 -0.000067 -0.000180 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047870769E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012428 0.000019158 -0.000008965 2 6 -0.000001489 -0.000030821 0.000000555 3 6 -0.000009227 -0.000023935 0.000020771 4 6 0.000014535 0.000002616 0.000003172 5 8 -0.000032412 0.000012326 -0.000003401 6 8 -0.000002926 0.000002904 -0.000012035 7 8 -0.000017386 0.000003369 0.000013621 8 6 -0.000000348 -0.000017998 -0.000011690 9 6 0.000038160 -0.000018319 -0.000015337 10 6 -0.000018942 0.000065630 -0.000030900 11 6 0.000018098 -0.000003219 0.000014074 12 1 0.000007335 0.000003096 -0.000000831 13 1 0.000003650 -0.000001984 -0.000002659 14 1 0.000005980 -0.000000301 0.000000307 15 1 -0.000002977 0.000002883 -0.000006413 16 6 -0.000013894 0.000021876 0.000015478 17 6 -0.000004100 -0.000030256 0.000047133 18 1 -0.000007191 0.000000211 -0.000010611 19 1 0.000000219 -0.000007998 -0.000005123 20 1 -0.000000008 -0.000006159 0.000000256 21 1 -0.000004159 0.000005248 0.000000713 22 1 0.000008756 -0.000000062 -0.000001231 23 1 0.000005896 0.000001736 -0.000006886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065630 RMS 0.000016214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053783 RMS 0.000007779 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 15 16 17 24 25 26 27 28 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05319 0.00031 0.00314 0.00675 0.01138 Eigenvalues --- 0.01303 0.01561 0.01907 0.02048 0.02236 Eigenvalues --- 0.02914 0.03056 0.03256 0.03400 0.03501 Eigenvalues --- 0.03874 0.03938 0.04157 0.04528 0.05203 Eigenvalues --- 0.05324 0.05367 0.06282 0.06696 0.07048 Eigenvalues --- 0.07400 0.07430 0.08553 0.08586 0.08871 Eigenvalues --- 0.10265 0.10693 0.12355 0.13723 0.15662 Eigenvalues --- 0.15831 0.17882 0.21902 0.24977 0.25110 Eigenvalues --- 0.26222 0.28363 0.28855 0.29388 0.30559 Eigenvalues --- 0.31266 0.31315 0.31440 0.31511 0.32684 Eigenvalues --- 0.32721 0.33031 0.33360 0.34048 0.34101 Eigenvalues --- 0.35916 0.38197 0.39278 0.42600 0.52594 Eigenvalues --- 0.57742 0.96246 1.021821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D13 D19 D16 1 0.53462 0.53210 0.14144 -0.12916 0.12690 D86 D85 D51 D71 D20 1 0.12271 0.12241 0.11883 -0.11625 -0.11520 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00634 0.02363 -0.00002 -0.05319 2 R2 -0.00211 0.01086 0.00000 0.00031 3 R3 0.00046 -0.00039 0.00000 0.00314 4 R4 0.05641 -0.11341 0.00000 0.00675 5 R5 -0.33172 0.53462 0.00000 0.01138 6 R6 0.14406 0.09734 0.00001 0.01303 7 R7 0.00226 -0.00684 0.00000 0.01561 8 R8 0.00548 0.02401 0.00000 0.01907 9 R9 -0.37467 0.53210 0.00000 0.02048 10 R10 0.01090 -0.00321 0.00000 0.02236 11 R11 -0.00269 0.01260 0.00000 0.02914 12 R12 0.00046 -0.00047 0.00000 0.03056 13 R13 0.02101 -0.00088 0.00000 0.03256 14 R14 0.00683 0.00608 0.00000 0.03400 15 R15 -0.00247 0.00466 0.00000 0.03501 16 R16 -0.00132 0.00046 0.00000 0.03874 17 R17 0.04938 -0.09481 -0.00001 0.03938 18 R18 0.00621 -0.00015 0.00000 0.04157 19 R19 0.01967 -0.00273 0.00000 0.04528 20 R20 0.04903 -0.10852 0.00000 0.05203 21 R21 0.00621 -0.00324 0.00000 0.05324 22 R22 -0.00200 0.00321 0.00001 0.05367 23 R23 0.00866 0.00244 -0.00001 0.06282 24 R24 0.16607 -0.00579 0.00000 0.06696 25 R25 -0.03043 0.11052 -0.00001 0.07048 26 R26 -0.00238 0.00149 0.00000 0.07400 27 R27 -0.00237 -0.00059 0.00000 0.07430 28 A1 0.00708 -0.00975 -0.00001 0.08553 29 A2 -0.00488 0.00655 -0.00001 0.08586 30 A3 -0.00223 0.00327 0.00000 0.08871 31 A4 -0.01140 0.01961 0.00000 0.10265 32 A5 0.09764 -0.01058 0.00000 0.10693 33 A6 0.07082 -0.05396 0.00000 0.12355 34 A7 -0.01738 0.00702 0.00000 0.13723 35 A8 0.02067 -0.02629 0.00001 0.15662 36 A9 0.01489 0.00492 0.00000 0.15831 37 A10 -0.05441 0.03609 0.00002 0.17882 38 A11 0.05215 -0.08408 -0.00001 0.21902 39 A12 -0.00823 0.01469 0.00001 0.24977 40 A13 0.00360 -0.00402 0.00002 0.25110 41 A14 -0.04787 0.03880 -0.00002 0.26222 42 A15 0.10146 -0.01641 -0.00001 0.28363 43 A16 -0.02382 0.01340 0.00001 0.28855 44 A17 0.05788 -0.10674 0.00000 0.29388 45 A18 0.00566 -0.00736 -0.00001 0.30559 46 A19 -0.00414 0.00505 0.00000 0.31266 47 A20 -0.00156 0.00265 -0.00001 0.31315 48 A21 0.00695 -0.01669 0.00000 0.31440 49 A22 -0.00802 0.01340 -0.00001 0.31511 50 A23 0.00341 -0.01333 -0.00001 0.32684 51 A24 -0.00296 0.00949 0.00000 0.32721 52 A25 -0.00061 -0.01686 -0.00001 0.33031 53 A26 0.00439 0.00819 0.00001 0.33360 54 A27 0.00459 -0.00281 -0.00001 0.34048 55 A28 0.06269 -0.08083 0.00000 0.34101 56 A29 0.05591 -0.01955 -0.00003 0.35916 57 A30 0.02222 -0.03196 0.00007 0.38197 58 A31 -0.03942 0.02770 0.00002 0.39278 59 A32 0.00005 0.00262 0.00001 0.42600 60 A33 -0.01541 0.02056 -0.00001 0.52594 61 A34 0.07594 -0.07255 -0.00001 0.57742 62 A35 0.03630 -0.01586 -0.00001 0.96246 63 A36 0.03716 -0.05108 -0.00003 1.02182 64 A37 -0.03870 0.02867 0.000001000.00000 65 A38 -0.00334 0.00687 0.000001000.00000 66 A39 -0.01576 0.01811 0.000001000.00000 67 A40 -0.02509 0.01992 0.000001000.00000 68 A41 0.00079 -0.01918 0.000001000.00000 69 A42 0.01702 0.00710 0.000001000.00000 70 A43 0.01036 -0.01779 0.000001000.00000 71 A44 0.00195 0.00114 0.000001000.00000 72 A45 -0.00403 0.00720 0.000001000.00000 73 A46 -0.11138 0.09443 0.000001000.00000 74 A47 -0.10511 0.07289 0.000001000.00000 75 A48 -0.01681 0.01631 0.000001000.00000 76 A49 -0.00554 0.01555 0.000001000.00000 77 A50 0.02493 -0.03180 0.000001000.00000 78 A51 -0.01702 0.01658 0.000001000.00000 79 A52 -0.00483 0.01340 0.000001000.00000 80 A53 0.02461 -0.02959 0.000001000.00000 81 D1 -0.00216 -0.03045 0.000001000.00000 82 D2 -0.06031 -0.00367 0.000001000.00000 83 D3 -0.16955 0.02232 0.000001000.00000 84 D4 -0.17710 0.10054 0.000001000.00000 85 D5 0.00284 -0.04006 0.000001000.00000 86 D6 -0.05531 -0.01327 0.000001000.00000 87 D7 -0.16455 0.01271 0.000001000.00000 88 D8 -0.17210 0.09093 0.000001000.00000 89 D9 0.00459 0.04854 0.000001000.00000 90 D10 0.00061 0.05619 0.000001000.00000 91 D11 -0.00109 0.00108 0.000001000.00000 92 D12 -0.11353 0.01504 0.000001000.00000 93 D13 -0.17054 0.14144 0.000001000.00000 94 D14 0.11278 -0.01346 0.000001000.00000 95 D15 0.00034 0.00049 0.000001000.00000 96 D16 -0.05667 0.12690 0.000001000.00000 97 D17 0.11694 -0.05545 0.000001000.00000 98 D18 -0.05251 0.08491 0.000001000.00000 99 D19 0.17293 -0.12916 0.000001000.00000 100 D20 0.06049 -0.11520 0.000001000.00000 101 D21 0.00348 0.01120 0.000001000.00000 102 D22 0.02077 0.02282 0.000001000.00000 103 D23 0.03977 0.00994 0.000001000.00000 104 D24 0.03902 0.00653 0.000001000.00000 105 D25 -0.01332 0.01396 0.000001000.00000 106 D26 0.00569 0.00108 0.000001000.00000 107 D27 0.00493 -0.00233 0.000001000.00000 108 D28 0.02060 0.01306 0.000001000.00000 109 D29 0.03960 0.00018 0.000001000.00000 110 D30 0.03885 -0.00323 0.000001000.00000 111 D31 0.17621 -0.02075 0.000001000.00000 112 D32 0.02239 0.02504 0.000001000.00000 113 D33 0.00400 0.02863 0.000001000.00000 114 D34 -0.00149 0.07366 0.000001000.00000 115 D35 0.04604 0.02228 0.000001000.00000 116 D36 0.04055 0.06731 0.000001000.00000 117 D37 0.17047 -0.11080 0.000001000.00000 118 D38 0.16498 -0.06577 0.000001000.00000 119 D39 0.01209 -0.01859 0.000001000.00000 120 D40 -0.00686 -0.00887 0.000001000.00000 121 D41 -0.00443 0.00052 0.000001000.00000 122 D42 -0.02167 -0.02668 0.000001000.00000 123 D43 -0.04061 -0.01696 0.000001000.00000 124 D44 -0.03819 -0.00757 0.000001000.00000 125 D45 -0.01630 -0.01865 0.000001000.00000 126 D46 -0.03524 -0.00893 0.000001000.00000 127 D47 -0.03282 0.00046 0.000001000.00000 128 D48 -0.00528 -0.04786 0.000001000.00000 129 D49 -0.00091 -0.08352 0.000001000.00000 130 D50 -0.00459 0.05272 0.000001000.00000 131 D51 -0.10005 0.11883 0.000001000.00000 132 D52 0.05317 -0.02498 0.000001000.00000 133 D53 -0.00800 0.03064 0.000001000.00000 134 D54 -0.10347 0.09675 0.000001000.00000 135 D55 0.04975 -0.04706 0.000001000.00000 136 D56 -0.00222 0.02487 0.000001000.00000 137 D57 -0.09768 0.09098 0.000001000.00000 138 D58 0.05554 -0.05283 0.000001000.00000 139 D59 -0.04289 -0.00922 0.000001000.00000 140 D60 -0.04546 -0.03232 0.000001000.00000 141 D61 -0.04023 -0.03069 0.000001000.00000 142 D62 -0.04158 0.01082 0.000001000.00000 143 D63 -0.04415 -0.01229 0.000001000.00000 144 D64 -0.03893 -0.01065 0.000001000.00000 145 D65 -0.04925 0.01929 0.000001000.00000 146 D66 -0.05182 -0.00381 0.000001000.00000 147 D67 -0.04659 -0.00217 0.000001000.00000 148 D68 0.03703 -0.01281 0.000001000.00000 149 D69 0.05661 -0.01557 0.000001000.00000 150 D70 0.13582 -0.11349 0.000001000.00000 151 D71 0.15540 -0.11625 0.000001000.00000 152 D72 -0.01999 0.03181 0.000001000.00000 153 D73 -0.00041 0.02906 0.000001000.00000 154 D74 0.08356 -0.04956 0.000001000.00000 155 D75 0.09106 -0.02554 0.000001000.00000 156 D76 0.08907 -0.02480 0.000001000.00000 157 D77 0.16418 -0.10618 0.000001000.00000 158 D78 0.17168 -0.08216 0.000001000.00000 159 D79 0.16970 -0.08142 0.000001000.00000 160 D80 0.00265 0.04466 0.000001000.00000 161 D81 0.01015 0.06868 0.000001000.00000 162 D82 0.00816 0.06942 0.000001000.00000 163 D83 -0.03852 0.03389 0.000001000.00000 164 D84 -0.05922 0.03419 0.000001000.00000 165 D85 -0.14118 0.12241 0.000001000.00000 166 D86 -0.16188 0.12271 0.000001000.00000 167 D87 0.02390 -0.03170 0.000001000.00000 168 D88 0.00319 -0.03140 0.000001000.00000 169 D89 0.00914 -0.04116 0.000001000.00000 170 D90 -0.03949 -0.03047 0.000001000.00000 171 D91 0.02775 -0.07254 0.000001000.00000 172 D92 -0.02089 -0.06185 0.000001000.00000 173 D93 0.01676 -0.05610 0.000001000.00000 174 D94 -0.03187 -0.04541 0.000001000.00000 175 D95 -0.01508 -0.00885 0.000001000.00000 176 D96 0.00259 -0.00484 0.000001000.00000 177 D97 -0.03153 -0.01086 0.000001000.00000 178 D98 -0.01385 -0.00684 0.000001000.00000 RFO step: Lambda0=8.760411341D-09 Lambda=-6.40717534D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070829 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81430 -0.00003 0.00000 -0.00012 -0.00012 2.81418 R2 2.66254 -0.00001 0.00000 -0.00004 -0.00004 2.66250 R3 2.30656 -0.00002 0.00000 -0.00005 -0.00005 2.30651 R4 2.66168 0.00001 0.00000 -0.00005 -0.00005 2.66163 R5 4.08595 -0.00001 0.00000 0.00067 0.00067 4.08662 R6 5.14238 0.00000 0.00000 -0.00238 -0.00238 5.14000 R7 2.06532 0.00001 0.00000 0.00004 0.00004 2.06537 R8 2.81425 -0.00002 0.00000 -0.00012 -0.00012 2.81413 R9 4.08638 -0.00001 0.00000 0.00038 0.00038 4.08676 R10 2.06535 -0.00001 0.00000 -0.00004 -0.00004 2.06530 R11 2.66261 -0.00002 0.00000 -0.00011 -0.00011 2.66250 R12 2.30655 -0.00001 0.00000 -0.00002 -0.00002 2.30652 R13 2.81669 0.00000 0.00000 -0.00003 -0.00003 2.81666 R14 2.87803 -0.00001 0.00000 -0.00008 -0.00008 2.87795 R15 2.12808 -0.00001 0.00000 -0.00005 -0.00005 2.12803 R16 2.12108 0.00000 0.00000 -0.00002 -0.00002 2.12106 R17 2.63259 -0.00004 0.00000 -0.00030 -0.00030 2.63228 R18 2.08318 -0.00001 0.00000 -0.00004 -0.00004 2.08314 R19 2.81678 -0.00003 0.00000 -0.00018 -0.00018 2.81660 R20 2.63244 0.00005 0.00000 0.00016 0.00016 2.63260 R21 2.08316 0.00001 0.00000 0.00004 0.00004 2.08320 R22 2.12805 0.00000 0.00000 -0.00005 -0.00005 2.12799 R23 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 R24 4.21788 0.00000 0.00000 -0.00186 -0.00186 4.21602 R25 2.64038 -0.00001 0.00000 0.00006 0.00006 2.64045 R26 2.07990 0.00000 0.00000 -0.00003 -0.00003 2.07987 R27 2.07988 0.00000 0.00000 0.00002 0.00002 2.07990 A1 1.90274 0.00000 0.00000 -0.00004 -0.00004 1.90270 A2 2.35200 0.00000 0.00000 0.00002 0.00002 2.35202 A3 2.02840 0.00000 0.00000 0.00002 0.00002 2.02843 A4 1.86747 0.00000 0.00000 -0.00003 -0.00003 1.86744 A5 1.74565 0.00001 0.00000 0.00045 0.00045 1.74610 A6 2.54943 0.00000 0.00000 0.00094 0.00094 2.55037 A7 2.10335 0.00000 0.00000 -0.00014 -0.00014 2.10321 A8 1.87753 0.00000 0.00000 -0.00015 -0.00015 1.87738 A9 1.73320 0.00000 0.00000 -0.00078 -0.00078 1.73242 A10 2.20162 0.00000 0.00000 0.00018 0.00018 2.20180 A11 1.54689 0.00000 0.00000 -0.00029 -0.00029 1.54660 A12 1.86747 0.00000 0.00000 0.00007 0.00007 1.86754 A13 1.87762 0.00000 0.00000 0.00010 0.00010 1.87772 A14 2.20172 0.00000 0.00000 -0.00002 -0.00002 2.20170 A15 1.74567 0.00000 0.00000 -0.00031 -0.00031 1.74536 A16 2.10331 0.00000 0.00000 0.00007 0.00007 2.10338 A17 1.54666 0.00001 0.00000 -0.00005 -0.00005 1.54661 A18 1.90275 -0.00001 0.00000 -0.00008 -0.00008 1.90267 A19 2.35205 0.00000 0.00000 0.00002 0.00002 2.35207 A20 2.02835 0.00001 0.00000 0.00007 0.00007 2.02842 A21 1.88430 0.00001 0.00000 0.00007 0.00007 1.88438 A22 1.98195 0.00001 0.00000 0.00007 0.00007 1.98202 A23 1.87546 0.00000 0.00000 -0.00004 -0.00004 1.87542 A24 1.92133 0.00000 0.00000 0.00000 0.00000 1.92133 A25 1.90377 0.00000 0.00000 0.00001 0.00001 1.90378 A26 1.91894 -0.00001 0.00000 -0.00008 -0.00008 1.91886 A27 1.85769 0.00000 0.00000 0.00003 0.00003 1.85773 A28 1.65521 -0.00001 0.00000 -0.00005 -0.00005 1.65516 A29 1.68857 0.00001 0.00000 0.00021 0.00021 1.68879 A30 1.71106 0.00000 0.00000 -0.00001 -0.00001 1.71104 A31 2.09300 0.00000 0.00000 -0.00008 -0.00008 2.09293 A32 2.02908 0.00000 0.00000 0.00011 0.00011 2.02918 A33 2.09396 -0.00001 0.00000 -0.00009 -0.00009 2.09387 A34 1.65531 0.00000 0.00000 -0.00034 -0.00034 1.65497 A35 1.68875 -0.00001 0.00000 -0.00014 -0.00014 1.68860 A36 1.71090 0.00000 0.00000 0.00027 0.00027 1.71117 A37 2.09299 -0.00001 0.00000 0.00017 0.00017 2.09316 A38 2.02911 0.00000 0.00000 -0.00018 -0.00018 2.02893 A39 2.09389 0.00001 0.00000 0.00009 0.00009 2.09398 A40 1.98199 -0.00001 0.00000 0.00001 0.00001 1.98200 A41 1.90377 0.00000 0.00000 0.00005 0.00005 1.90382 A42 1.91884 0.00000 0.00000 0.00004 0.00004 1.91888 A43 1.87552 0.00000 0.00000 0.00000 0.00000 1.87552 A44 1.92124 0.00000 0.00000 -0.00014 -0.00014 1.92111 A45 1.85777 0.00000 0.00000 0.00004 0.00004 1.85782 A46 1.36907 -0.00001 0.00000 0.00090 0.00090 1.36997 A47 1.74435 0.00000 0.00000 0.00090 0.00090 1.74525 A48 2.06328 0.00000 0.00000 -0.00005 -0.00005 2.06324 A49 2.10717 -0.00001 0.00000 0.00000 0.00000 2.10717 A50 2.10009 0.00001 0.00000 0.00006 0.00006 2.10016 A51 2.06323 0.00000 0.00000 0.00007 0.00007 2.06330 A52 2.10716 0.00000 0.00000 0.00002 0.00002 2.10718 A53 2.10015 0.00000 0.00000 -0.00009 -0.00009 2.10007 D1 0.00559 0.00000 0.00000 0.00001 0.00001 0.00560 D2 -1.94921 0.00000 0.00000 0.00001 0.00001 -1.94920 D3 -2.42447 0.00000 0.00000 0.00024 0.00024 -2.42423 D4 2.68717 0.00000 0.00000 0.00011 0.00011 2.68728 D5 -3.12575 0.00000 0.00000 0.00001 0.00001 -3.12574 D6 1.20264 0.00000 0.00000 0.00000 0.00000 1.20264 D7 0.72738 0.00000 0.00000 0.00024 0.00024 0.72761 D8 -0.44417 0.00000 0.00000 0.00010 0.00010 -0.44407 D9 -0.00909 0.00000 0.00000 -0.00028 -0.00028 -0.00937 D10 3.12438 0.00000 0.00000 -0.00027 -0.00027 3.12411 D11 0.00001 0.00000 0.00000 0.00024 0.00024 0.00025 D12 -1.86261 0.00000 0.00000 0.00052 0.00052 -1.86209 D13 2.64832 0.00000 0.00000 0.00052 0.00052 2.64884 D14 1.86256 0.00001 0.00000 0.00068 0.00068 1.86324 D15 -0.00006 0.00001 0.00000 0.00096 0.00096 0.00090 D16 -1.77231 0.00000 0.00000 0.00095 0.00095 -1.77136 D17 2.76331 0.00000 0.00000 0.00074 0.00074 2.76405 D18 -0.87156 0.00000 0.00000 0.00102 0.00102 -0.87055 D19 -2.64818 0.00000 0.00000 0.00025 0.00025 -2.64793 D20 1.77239 0.00001 0.00000 0.00054 0.00053 1.77292 D21 0.00013 0.00000 0.00000 0.00053 0.00053 0.00066 D22 3.05372 0.00000 0.00000 -0.00051 -0.00051 3.05321 D23 0.94295 0.00000 0.00000 -0.00060 -0.00060 0.94235 D24 -1.18026 0.00000 0.00000 -0.00071 -0.00071 -1.18098 D25 1.10676 0.00000 0.00000 -0.00062 -0.00062 1.10614 D26 -1.00400 0.00001 0.00000 -0.00071 -0.00071 -1.00471 D27 -3.12722 0.00000 0.00000 -0.00082 -0.00082 -3.12804 D28 -1.12172 0.00000 0.00000 -0.00067 -0.00067 -1.12239 D29 3.05070 0.00000 0.00000 -0.00076 -0.00076 3.04994 D30 0.92748 0.00000 0.00000 -0.00088 -0.00088 0.92660 D31 1.21062 0.00000 0.00000 -0.00101 -0.00101 1.20961 D32 -1.24581 0.00000 0.00000 -0.00089 -0.00089 -1.24670 D33 -0.00560 0.00000 0.00000 -0.00042 -0.00042 -0.00602 D34 3.12580 0.00000 0.00000 -0.00033 -0.00033 3.12546 D35 1.94931 0.00000 0.00000 -0.00042 -0.00042 1.94889 D36 -1.20248 0.00000 0.00000 -0.00033 -0.00033 -1.20282 D37 -2.68734 0.00000 0.00000 -0.00065 -0.00065 -2.68799 D38 0.44405 0.00000 0.00000 -0.00056 -0.00056 0.44349 D39 -1.10672 0.00000 0.00000 -0.00069 -0.00069 -1.10741 D40 1.00402 0.00001 0.00000 -0.00075 -0.00075 1.00327 D41 3.12730 0.00000 0.00000 -0.00079 -0.00079 3.12651 D42 -3.05371 0.00000 0.00000 -0.00067 -0.00067 -3.05438 D43 -0.94298 0.00000 0.00000 -0.00073 -0.00073 -0.94370 D44 1.18031 0.00000 0.00000 -0.00077 -0.00077 1.17953 D45 1.12181 0.00000 0.00000 -0.00072 -0.00072 1.12110 D46 -3.05064 0.00001 0.00000 -0.00077 -0.00077 -3.05141 D47 -0.92736 0.00000 0.00000 -0.00081 -0.00081 -0.92817 D48 0.00909 0.00000 0.00000 0.00043 0.00043 0.00953 D49 -3.12443 0.00000 0.00000 0.00036 0.00036 -3.12406 D50 1.19441 0.00000 0.00000 -0.00085 -0.00085 1.19356 D51 -0.56220 -0.00001 0.00000 -0.00106 -0.00106 -0.56326 D52 2.96471 0.00000 0.00000 -0.00087 -0.00087 2.96384 D53 -2.98177 0.00000 0.00000 -0.00081 -0.00081 -2.98258 D54 1.54480 -0.00001 0.00000 -0.00102 -0.00102 1.54378 D55 -1.21147 0.00000 0.00000 -0.00084 -0.00084 -1.21231 D56 -0.96557 0.00000 0.00000 -0.00080 -0.00080 -0.96637 D57 -2.72219 -0.00001 0.00000 -0.00100 -0.00100 -2.72319 D58 0.80472 0.00000 0.00000 -0.00082 -0.00082 0.80391 D59 -0.00012 0.00000 0.00000 0.00159 0.00159 0.00147 D60 2.09099 0.00000 0.00000 0.00163 0.00163 2.09262 D61 -2.16125 0.00000 0.00000 0.00173 0.00173 -2.15951 D62 -2.09111 0.00000 0.00000 0.00158 0.00158 -2.08953 D63 0.00000 0.00000 0.00000 0.00162 0.00162 0.00162 D64 2.03095 0.00000 0.00000 0.00172 0.00172 2.03267 D65 2.16116 0.00000 0.00000 0.00158 0.00158 2.16275 D66 -2.03092 0.00000 0.00000 0.00162 0.00162 -2.02929 D67 0.00004 0.00000 0.00000 0.00173 0.00173 0.00176 D68 -1.14976 0.00000 0.00000 -0.00007 -0.00007 -1.14983 D69 1.82223 0.00000 0.00000 0.00002 0.00002 1.82225 D70 0.58786 0.00000 0.00000 -0.00001 -0.00001 0.58785 D71 -2.72333 0.00000 0.00000 0.00007 0.00007 -2.72326 D72 -2.95341 -0.00001 0.00000 -0.00016 -0.00016 -2.95357 D73 0.01858 0.00000 0.00000 -0.00008 -0.00008 0.01851 D74 -1.19445 0.00000 0.00000 -0.00109 -0.00109 -1.19553 D75 2.98166 0.00000 0.00000 -0.00116 -0.00116 2.98050 D76 0.96537 0.00000 0.00000 -0.00114 -0.00114 0.96424 D77 0.56243 -0.00001 0.00000 -0.00143 -0.00143 0.56101 D78 -1.54465 0.00000 0.00000 -0.00150 -0.00150 -1.54615 D79 2.72225 0.00000 0.00000 -0.00148 -0.00148 2.72078 D80 -2.96464 -0.00001 0.00000 -0.00118 -0.00118 -2.96582 D81 1.21147 0.00000 0.00000 -0.00125 -0.00125 1.21022 D82 -0.80482 0.00000 0.00000 -0.00123 -0.00123 -0.80604 D83 1.14990 0.00000 0.00000 -0.00006 -0.00006 1.14985 D84 -1.82204 0.00000 0.00000 -0.00009 -0.00009 -1.82214 D85 -0.58794 0.00000 0.00000 0.00039 0.00039 -0.58755 D86 2.72330 0.00000 0.00000 0.00036 0.00036 2.72366 D87 2.95347 0.00000 0.00000 0.00019 0.00019 2.95366 D88 -0.01848 0.00000 0.00000 0.00016 0.00016 -0.01832 D89 1.46930 0.00000 0.00000 0.00022 0.00022 1.46952 D90 1.60623 0.00000 0.00000 0.00097 0.00097 1.60720 D91 -0.72680 0.00000 0.00000 0.00028 0.00028 -0.72652 D92 -0.58987 0.00000 0.00000 0.00103 0.00103 -0.58884 D93 -2.75425 0.00000 0.00000 0.00033 0.00033 -2.75392 D94 -2.61732 0.00000 0.00000 0.00108 0.00108 -2.61624 D95 0.00002 0.00000 0.00000 0.00029 0.00029 0.00031 D96 2.97267 0.00000 0.00000 0.00034 0.00034 2.97301 D97 -2.97268 0.00000 0.00000 0.00021 0.00021 -2.97247 D98 -0.00003 0.00000 0.00000 0.00026 0.00026 0.00023 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003471 0.001800 NO RMS Displacement 0.000708 0.001200 YES Predicted change in Energy=-2.767443D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.899705 0.140136 -0.447609 2 6 0 0.681789 0.993926 -0.521309 3 6 0 0.152291 1.069205 0.781676 4 6 0 1.043007 0.262281 1.660953 5 8 0 2.080369 -0.288105 0.882456 6 8 0 1.065768 -0.000118 2.852757 7 8 0 2.734272 -0.238043 -1.253978 8 6 0 -2.377150 0.673319 -0.160120 9 6 0 -1.632276 -0.151279 0.833271 10 6 0 -0.612917 -0.294984 -1.678479 11 6 0 -1.804572 0.593563 -1.569078 12 1 0 -3.441476 0.305718 -0.173974 13 1 0 -2.414908 1.742997 0.177790 14 1 0 -2.592629 0.189022 -2.264335 15 1 0 -1.552741 1.622986 -1.938844 16 6 0 -1.028431 -1.341600 0.434770 17 6 0 -0.503887 -1.415687 -0.858178 18 1 0 -0.059917 -0.253884 -2.631235 19 1 0 -1.895367 0.005134 1.892277 20 1 0 0.117143 -2.273625 -1.157619 21 1 0 -0.824522 -2.140445 1.163904 22 1 0 -0.432963 1.895499 1.192981 23 1 0 0.581801 1.751524 -1.302702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489198 0.000000 3 C 2.329756 1.408475 0.000000 4 C 2.279229 2.329818 1.489171 0.000000 5 O 1.408936 2.360124 2.360070 1.408937 0.000000 6 O 3.406983 3.538344 2.503451 1.220560 2.234824 7 O 1.220554 2.503445 3.538278 3.406981 2.234825 8 C 4.319540 3.096830 2.727963 3.896504 4.677690 9 C 3.768350 2.915694 2.162620 2.830765 3.715491 10 C 2.831544 2.162544 2.915290 3.768877 3.716480 11 C 3.896788 2.727655 3.095415 4.318745 4.677620 12 H 5.350748 4.194708 3.796227 4.845558 5.653268 13 H 4.645016 3.261805 2.721982 4.043448 4.982915 14 H 4.846024 3.795764 4.193744 5.350804 5.653924 15 H 4.042525 2.719971 3.258072 4.641978 4.981113 16 C 3.398252 3.048544 2.706738 2.892545 3.312841 17 C 2.892474 2.706573 3.048668 3.399188 3.313551 18 H 2.960337 2.561044 3.666546 4.461586 4.114368 19 H 4.460478 3.666720 2.560974 2.958662 4.112445 20 H 3.083486 3.376478 3.864792 3.902870 3.458100 21 H 3.901210 3.864349 3.376702 3.083474 3.456699 22 H 3.348757 2.234792 1.092912 2.250531 3.343859 23 H 2.250473 1.092945 2.234875 3.348703 3.343757 6 7 8 9 10 6 O 0.000000 7 O 4.439119 0.000000 8 C 4.624352 5.306010 0.000000 9 C 3.373516 4.840545 1.490512 0.000000 10 C 4.841180 3.374481 2.521020 2.714522 0.000000 11 C 5.305086 4.625144 1.522948 2.521062 1.490478 12 H 5.437819 6.293007 1.126104 2.120517 3.259619 13 H 4.723241 5.699871 1.122417 2.151848 3.293367 14 H 6.293192 5.438665 2.169952 3.260866 2.120554 15 H 5.696533 4.723446 2.178388 3.292258 2.151666 16 C 3.468703 4.269384 2.496565 1.392945 2.394552 17 C 4.270677 3.468310 2.891426 2.394366 1.393110 18 H 5.604082 3.115218 3.512219 3.806001 1.102381 19 H 3.113016 5.602822 2.211542 1.102350 3.805922 20 H 4.706574 3.316963 3.987604 3.395359 2.172396 21 H 3.317592 4.704285 3.475768 2.172226 3.395533 22 H 2.931624 4.535525 2.665421 2.399384 3.616059 23 H 4.535450 2.931533 3.350136 3.617343 2.399324 11 12 13 14 15 11 C 0.000000 12 H 2.169936 0.000000 13 H 2.178361 1.800931 0.000000 14 H 1.126086 2.259152 2.900068 0.000000 15 H 1.122434 2.901255 2.288639 1.800990 0.000000 16 C 2.891826 2.984461 3.391622 3.474865 3.833760 17 C 2.496847 3.472866 3.834386 2.985835 3.391381 18 H 2.211371 4.217372 4.174223 2.597193 2.496110 19 H 3.512189 2.598114 2.495908 4.218697 4.172807 20 H 3.476069 4.503814 4.932328 3.825221 4.310731 21 H 3.988043 3.823883 4.310786 4.506156 4.931608 22 H 3.347435 3.667031 2.232034 4.419191 3.337138 23 H 2.665822 4.421667 3.342482 3.666491 2.231023 16 17 18 19 20 16 C 0.000000 17 C 1.397265 0.000000 18 H 3.394339 2.165786 0.000000 19 H 2.165548 3.394105 4.888571 0.000000 20 H 2.171800 1.100637 2.506442 4.306368 0.000000 21 H 1.100622 2.171842 4.306602 2.506142 2.508773 22 H 3.377614 3.895669 4.402685 2.490205 4.817628 23 H 3.896033 3.377506 2.489672 4.403876 4.054477 21 22 23 21 H 0.000000 22 H 4.054998 0.000000 23 H 4.817605 2.697945 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 1.467228 -1.139460 -0.243070 2 6 0 0.277620 -0.704400 -1.026182 3 6 0 0.277298 0.704075 -1.026146 4 6 0 1.466845 1.139768 -0.243343 5 8 0 2.154788 0.000325 0.218724 6 8 0 1.949241 2.219831 0.057534 7 8 0 1.949950 -2.219289 0.058098 8 6 0 -2.401759 0.761941 -0.515176 9 6 0 -1.303233 1.357062 0.297658 10 6 0 -1.303917 -1.357459 0.296259 11 6 0 -2.401463 -0.761005 -0.516858 12 1 0 -3.376168 1.129362 -0.086644 13 1 0 -2.353201 1.145947 -1.568742 14 1 0 -3.376392 -1.129786 -0.090731 15 1 0 -2.350898 -1.142690 -1.571191 16 6 0 -0.846137 0.697856 1.436432 17 6 0 -0.846651 -0.699409 1.435835 18 1 0 -1.154288 -2.444516 0.190609 19 1 0 -1.152738 2.444054 0.192894 20 1 0 -0.349967 -1.255653 2.245341 21 1 0 -0.348894 1.253120 2.246247 22 1 0 -0.142706 1.348680 -1.802378 23 1 0 -0.141555 -1.349264 -1.802694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577624 0.8580585 0.6509436 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 468.6196785229 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000120 0.000047 0.000030 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047323801E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001988 -0.000004555 -0.000006018 2 6 -0.000021140 0.000038777 0.000042174 3 6 0.000014677 0.000048296 -0.000044513 4 6 -0.000012486 -0.000016120 -0.000002886 5 8 0.000052078 -0.000025881 0.000016518 6 8 0.000000995 -0.000005251 0.000021557 7 8 0.000021707 -0.000014149 -0.000017514 8 6 -0.000004230 0.000024992 0.000006463 9 6 -0.000067489 0.000025951 0.000024357 10 6 0.000022670 -0.000136399 0.000035039 11 6 0.000001954 0.000017393 0.000010455 12 1 -0.000010695 -0.000002615 0.000001702 13 1 -0.000001517 0.000007792 0.000003663 14 1 -0.000013247 -0.000001041 -0.000008143 15 1 -0.000021150 0.000008638 -0.000010568 16 6 0.000032593 -0.000041191 -0.000019692 17 6 0.000016997 0.000076141 -0.000085800 18 1 0.000005640 -0.000009130 0.000016717 19 1 -0.000005205 0.000014991 0.000009854 20 1 -0.000000962 0.000009277 -0.000003883 21 1 0.000007566 -0.000009642 0.000000194 22 1 -0.000007164 0.000005177 0.000004546 23 1 -0.000009606 -0.000011451 0.000005777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136399 RMS 0.000029528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108045 RMS 0.000014383 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 15 16 17 24 25 26 27 28 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05019 0.00018 0.00302 0.00710 0.01107 Eigenvalues --- 0.01313 0.01566 0.01898 0.02043 0.02232 Eigenvalues --- 0.02895 0.03039 0.03239 0.03392 0.03489 Eigenvalues --- 0.03859 0.03944 0.04144 0.04458 0.05199 Eigenvalues --- 0.05321 0.05364 0.06272 0.06690 0.07041 Eigenvalues --- 0.07399 0.07417 0.08501 0.08586 0.08863 Eigenvalues --- 0.10262 0.10691 0.12352 0.13718 0.15666 Eigenvalues --- 0.15831 0.17897 0.21909 0.24976 0.25135 Eigenvalues --- 0.26252 0.28384 0.28854 0.29394 0.30561 Eigenvalues --- 0.31267 0.31316 0.31440 0.31516 0.32686 Eigenvalues --- 0.32721 0.33034 0.33375 0.34049 0.34102 Eigenvalues --- 0.36038 0.38495 0.39296 0.42690 0.52704 Eigenvalues --- 0.58224 0.96249 1.022421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D13 D16 D19 1 0.53635 0.53065 0.14618 0.13615 -0.12702 D85 D86 D77 D37 D71 1 0.12660 0.12608 -0.12105 -0.12051 -0.11513 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00636 0.01846 0.00004 -0.05019 2 R2 -0.00212 0.00932 0.00000 0.00018 3 R3 0.00047 -0.00207 0.00000 0.00302 4 R4 0.05640 -0.11125 -0.00001 0.00710 5 R5 -0.33158 0.53635 -0.00001 0.01107 6 R6 0.14464 0.07490 -0.00001 0.01313 7 R7 0.00220 -0.00523 0.00000 0.01566 8 R8 0.00547 0.01962 0.00000 0.01898 9 R9 -0.37457 0.53065 0.00000 0.02043 10 R10 0.01088 -0.00446 0.00000 0.02232 11 R11 -0.00271 0.00870 0.00000 0.02895 12 R12 0.00047 -0.00142 0.00000 0.03039 13 R13 0.02092 -0.00141 0.00000 0.03239 14 R14 0.00682 0.00273 0.00000 0.03392 15 R15 -0.00246 0.00279 0.00000 0.03489 16 R16 -0.00132 -0.00019 0.00001 0.03859 17 R17 0.04937 -0.10385 0.00001 0.03944 18 R18 0.00621 -0.00160 0.00000 0.04144 19 R19 0.01965 -0.00974 0.00000 0.04458 20 R20 0.04896 -0.09791 0.00000 0.05199 21 R21 0.00620 -0.00188 0.00000 0.05321 22 R22 -0.00199 0.00166 0.00001 0.05364 23 R23 0.00856 0.00262 0.00000 0.06272 24 R24 0.16629 -0.02223 -0.00001 0.06690 25 R25 -0.03041 0.10906 -0.00001 0.07041 26 R26 -0.00237 0.00060 0.00001 0.07399 27 R27 -0.00236 0.00037 0.00001 0.07417 28 A1 0.00712 -0.01091 0.00000 0.08501 29 A2 -0.00490 0.00693 0.00000 0.08586 30 A3 -0.00226 0.00402 0.00000 0.08863 31 A4 -0.01146 0.01843 0.00000 0.10262 32 A5 0.09759 -0.00584 0.00000 0.10691 33 A6 0.07076 -0.04488 0.00000 0.12352 34 A7 -0.01729 0.00540 -0.00001 0.13718 35 A8 0.02066 -0.02708 -0.00001 0.15666 36 A9 0.01496 -0.00175 0.00000 0.15831 37 A10 -0.05435 0.03855 -0.00002 0.17897 38 A11 0.05207 -0.08684 0.00002 0.21909 39 A12 -0.00820 0.01634 0.00000 0.24976 40 A13 0.00360 -0.00406 -0.00003 0.25135 41 A14 -0.04783 0.03747 0.00002 0.26252 42 A15 0.10141 -0.02129 0.00002 0.28384 43 A16 -0.02379 0.01470 0.00000 0.28854 44 A17 0.05780 -0.10558 -0.00001 0.29394 45 A18 0.00567 -0.00996 0.00001 0.30561 46 A19 -0.00413 0.00578 0.00000 0.31267 47 A20 -0.00157 0.00455 0.00001 0.31316 48 A21 0.00693 -0.01348 0.00000 0.31440 49 A22 -0.00803 0.01658 0.00002 0.31516 50 A23 0.00340 -0.01338 0.00001 0.32686 51 A24 -0.00295 0.00854 0.00000 0.32721 52 A25 -0.00060 -0.01689 0.00001 0.33034 53 A26 0.00440 0.00536 -0.00001 0.33375 54 A27 0.00458 -0.00219 0.00001 0.34049 55 A28 0.06268 -0.08181 0.00000 0.34102 56 A29 0.05586 -0.01553 0.00006 0.36038 57 A30 0.02214 -0.03329 -0.00015 0.38495 58 A31 -0.03940 0.02728 -0.00004 0.39296 59 A32 0.00005 0.00537 -0.00003 0.42690 60 A33 -0.01540 0.01756 0.00002 0.52704 61 A34 0.07600 -0.07489 0.00002 0.58224 62 A35 0.03625 -0.01904 0.00001 0.96249 63 A36 0.03704 -0.04765 0.00004 1.02242 64 A37 -0.03867 0.02889 0.000001000.00000 65 A38 -0.00330 0.00474 0.000001000.00000 66 A39 -0.01575 0.02080 0.000001000.00000 67 A40 -0.02501 0.01880 0.000001000.00000 68 A41 0.00076 -0.01794 0.000001000.00000 69 A42 0.01697 0.00776 0.000001000.00000 70 A43 0.01033 -0.01845 0.000001000.00000 71 A44 0.00196 0.00164 0.000001000.00000 72 A45 -0.00402 0.00658 0.000001000.00000 73 A46 -0.11152 0.10044 0.000001000.00000 74 A47 -0.10523 0.07904 0.000001000.00000 75 A48 -0.01679 0.01473 0.000001000.00000 76 A49 -0.00554 0.01419 0.000001000.00000 77 A50 0.02489 -0.02878 0.000001000.00000 78 A51 -0.01702 0.01801 0.000001000.00000 79 A52 -0.00484 0.01384 0.000001000.00000 80 A53 0.02459 -0.03131 0.000001000.00000 81 D1 -0.00217 -0.02485 0.000001000.00000 82 D2 -0.06028 0.00127 0.000001000.00000 83 D3 -0.16966 0.03004 0.000001000.00000 84 D4 -0.17694 0.10623 0.000001000.00000 85 D5 0.00285 -0.03023 0.000001000.00000 86 D6 -0.05526 -0.00411 0.000001000.00000 87 D7 -0.16464 0.02466 0.000001000.00000 88 D8 -0.17192 0.10085 0.000001000.00000 89 D9 0.00461 0.03858 0.000001000.00000 90 D10 0.00061 0.04288 0.000001000.00000 91 D11 -0.00109 0.00185 0.000001000.00000 92 D12 -0.11350 0.02064 0.000001000.00000 93 D13 -0.17042 0.14618 0.000001000.00000 94 D14 0.11269 -0.00818 0.000001000.00000 95 D15 0.00028 0.01062 0.000001000.00000 96 D16 -0.05664 0.13615 0.000001000.00000 97 D17 0.11683 -0.04982 0.000001000.00000 98 D18 -0.05251 0.09451 0.000001000.00000 99 D19 0.17278 -0.12702 0.000001000.00000 100 D20 0.06037 -0.10823 0.000001000.00000 101 D21 0.00344 0.01731 0.000001000.00000 102 D22 0.02075 0.01740 0.000001000.00000 103 D23 0.03977 0.00525 0.000001000.00000 104 D24 0.03903 -0.00095 0.000001000.00000 105 D25 -0.01326 0.00816 0.000001000.00000 106 D26 0.00576 -0.00400 0.000001000.00000 107 D27 0.00502 -0.01020 0.000001000.00000 108 D28 0.02065 0.00580 0.000001000.00000 109 D29 0.03967 -0.00635 0.000001000.00000 110 D30 0.03893 -0.01255 0.000001000.00000 111 D31 0.17635 -0.03138 0.000001000.00000 112 D32 0.02249 0.01579 0.000001000.00000 113 D33 0.00401 0.02172 0.000001000.00000 114 D34 -0.00147 0.06908 0.000001000.00000 115 D35 0.04604 0.01387 0.000001000.00000 116 D36 0.04057 0.06123 0.000001000.00000 117 D37 0.17037 -0.12051 0.000001000.00000 118 D38 0.16490 -0.07315 0.000001000.00000 119 D39 0.01216 -0.02367 0.000001000.00000 120 D40 -0.00676 -0.01390 0.000001000.00000 121 D41 -0.00434 -0.00697 0.000001000.00000 122 D42 -0.02162 -0.03155 0.000001000.00000 123 D43 -0.04054 -0.02178 0.000001000.00000 124 D44 -0.03812 -0.01485 0.000001000.00000 125 D45 -0.01622 -0.02474 0.000001000.00000 126 D46 -0.03514 -0.01497 0.000001000.00000 127 D47 -0.03272 -0.00803 0.000001000.00000 128 D48 -0.00529 -0.03743 0.000001000.00000 129 D49 -0.00093 -0.07494 0.000001000.00000 130 D50 -0.00447 0.04501 0.000001000.00000 131 D51 -0.09987 0.10708 0.000001000.00000 132 D52 0.05320 -0.03421 0.000001000.00000 133 D53 -0.00789 0.02485 0.000001000.00000 134 D54 -0.10329 0.08691 0.000001000.00000 135 D55 0.04978 -0.05437 0.000001000.00000 136 D56 -0.00211 0.01929 0.000001000.00000 137 D57 -0.09751 0.08135 0.000001000.00000 138 D58 0.05556 -0.05993 0.000001000.00000 139 D59 -0.04312 0.00580 0.000001000.00000 140 D60 -0.04569 -0.01799 0.000001000.00000 141 D61 -0.04049 -0.01601 0.000001000.00000 142 D62 -0.04181 0.02387 0.000001000.00000 143 D63 -0.04438 0.00008 0.000001000.00000 144 D64 -0.03918 0.00205 0.000001000.00000 145 D65 -0.04946 0.03321 0.000001000.00000 146 D66 -0.05204 0.00942 0.000001000.00000 147 D67 -0.04684 0.01139 0.000001000.00000 148 D68 0.03701 -0.01375 0.000001000.00000 149 D69 0.05650 -0.01563 0.000001000.00000 150 D70 0.13576 -0.11325 0.000001000.00000 151 D71 0.15524 -0.11513 0.000001000.00000 152 D72 -0.01988 0.03072 0.000001000.00000 153 D73 -0.00039 0.02884 0.000001000.00000 154 D74 0.08370 -0.05933 0.000001000.00000 155 D75 0.09120 -0.03571 0.000001000.00000 156 D76 0.08922 -0.03414 0.000001000.00000 157 D77 0.16433 -0.12105 0.000001000.00000 158 D78 0.17183 -0.09744 0.000001000.00000 159 D79 0.16985 -0.09586 0.000001000.00000 160 D80 0.00291 0.03261 0.000001000.00000 161 D81 0.01041 0.05622 0.000001000.00000 162 D82 0.00842 0.05780 0.000001000.00000 163 D83 -0.03847 0.03345 0.000001000.00000 164 D84 -0.05909 0.03292 0.000001000.00000 165 D85 -0.14119 0.12660 0.000001000.00000 166 D86 -0.16181 0.12608 0.000001000.00000 167 D87 0.02379 -0.02937 0.000001000.00000 168 D88 0.00317 -0.02989 0.000001000.00000 169 D89 0.00909 -0.03931 0.000001000.00000 170 D90 -0.03966 -0.02111 0.000001000.00000 171 D91 0.02763 -0.07008 0.000001000.00000 172 D92 -0.02112 -0.05188 0.000001000.00000 173 D93 0.01666 -0.05279 0.000001000.00000 174 D94 -0.03209 -0.03458 0.000001000.00000 175 D95 -0.01512 -0.00691 0.000001000.00000 176 D96 0.00246 -0.00186 0.000001000.00000 177 D97 -0.03149 -0.00934 0.000001000.00000 178 D98 -0.01390 -0.00429 0.000001000.00000 RFO step: Lambda0=3.196459493D-08 Lambda=-1.93473835D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150172 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81418 0.00005 0.00000 0.00003 0.00003 2.81420 R2 2.66250 0.00002 0.00000 0.00000 0.00000 2.66250 R3 2.30651 0.00003 0.00000 0.00002 0.00002 2.30653 R4 2.66163 -0.00002 0.00000 0.00004 0.00004 2.66167 R5 4.08662 0.00002 0.00000 -0.00026 -0.00026 4.08636 R6 5.14000 0.00001 0.00000 0.00499 0.00499 5.14499 R7 2.06537 -0.00001 0.00000 -0.00001 -0.00001 2.06536 R8 2.81413 0.00004 0.00000 0.00008 0.00008 2.81421 R9 4.08676 0.00002 0.00000 -0.00006 -0.00006 4.08670 R10 2.06530 0.00001 0.00000 0.00002 0.00002 2.06533 R11 2.66250 0.00003 0.00000 0.00005 0.00005 2.66255 R12 2.30652 0.00002 0.00000 0.00000 0.00000 2.30653 R13 2.81666 0.00000 0.00000 0.00004 0.00004 2.81670 R14 2.87795 0.00001 0.00000 0.00002 0.00002 2.87797 R15 2.12803 0.00001 0.00000 0.00001 0.00001 2.12804 R16 2.12106 0.00001 0.00000 0.00001 0.00001 2.12107 R17 2.63228 0.00007 0.00000 -0.00003 -0.00003 2.63225 R18 2.08314 0.00001 0.00000 0.00000 0.00000 2.08314 R19 2.81660 0.00005 0.00000 0.00000 0.00000 2.81659 R20 2.63260 -0.00011 0.00000 0.00014 0.00014 2.63274 R21 2.08320 -0.00001 0.00000 0.00000 0.00000 2.08320 R22 2.12799 0.00001 0.00000 0.00002 0.00002 2.12802 R23 2.12109 0.00000 0.00000 -0.00006 -0.00006 2.12104 R24 4.21602 0.00000 0.00000 0.00368 0.00369 4.21971 R25 2.64045 0.00002 0.00000 0.00000 0.00001 2.64045 R26 2.07987 0.00001 0.00000 0.00001 0.00001 2.07988 R27 2.07990 -0.00001 0.00000 0.00001 0.00001 2.07991 A1 1.90270 0.00001 0.00000 0.00002 0.00002 1.90272 A2 2.35202 0.00000 0.00000 -0.00004 -0.00004 2.35197 A3 2.02843 -0.00001 0.00000 0.00002 0.00002 2.02845 A4 1.86744 0.00001 0.00000 0.00001 0.00002 1.86746 A5 1.74610 -0.00001 0.00000 -0.00064 -0.00064 1.74546 A6 2.55037 -0.00001 0.00000 -0.00189 -0.00188 2.54848 A7 2.10321 0.00000 0.00000 0.00016 0.00016 2.10336 A8 1.87738 0.00001 0.00000 0.00015 0.00015 1.87753 A9 1.73242 0.00000 0.00000 0.00165 0.00165 1.73407 A10 2.20180 -0.00001 0.00000 -0.00012 -0.00012 2.20167 A11 1.54660 0.00000 0.00000 0.00033 0.00033 1.54693 A12 1.86754 0.00000 0.00000 -0.00003 -0.00003 1.86750 A13 1.87772 0.00000 0.00000 -0.00014 -0.00014 1.87758 A14 2.20170 0.00001 0.00000 0.00008 0.00008 2.20178 A15 1.74536 0.00000 0.00000 0.00070 0.00070 1.74606 A16 2.10338 0.00000 0.00000 -0.00024 -0.00024 2.10315 A17 1.54661 0.00000 0.00000 -0.00013 -0.00013 1.54648 A18 1.90267 0.00001 0.00000 0.00001 0.00001 1.90268 A19 2.35207 -0.00001 0.00000 0.00002 0.00002 2.35208 A20 2.02842 -0.00001 0.00000 -0.00003 -0.00003 2.02838 A21 1.88438 -0.00002 0.00000 -0.00001 -0.00001 1.88437 A22 1.98202 -0.00002 0.00000 0.00006 0.00005 1.98208 A23 1.87542 0.00001 0.00000 0.00016 0.00016 1.87558 A24 1.92133 0.00000 0.00000 -0.00012 -0.00012 1.92122 A25 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90377 A26 1.91886 0.00001 0.00000 -0.00001 -0.00001 1.91885 A27 1.85773 0.00000 0.00000 -0.00008 -0.00009 1.85764 A28 1.65516 0.00001 0.00000 -0.00032 -0.00032 1.65484 A29 1.68879 -0.00002 0.00000 -0.00028 -0.00028 1.68850 A30 1.71104 0.00000 0.00000 0.00025 0.00025 1.71129 A31 2.09293 0.00000 0.00000 0.00034 0.00034 2.09327 A32 2.02918 -0.00001 0.00000 -0.00016 -0.00016 2.02903 A33 2.09387 0.00002 0.00000 -0.00005 -0.00005 2.09383 A34 1.65497 -0.00001 0.00000 0.00056 0.00056 1.65553 A35 1.68860 0.00001 0.00000 0.00019 0.00019 1.68880 A36 1.71117 0.00000 0.00000 -0.00035 -0.00035 1.71083 A37 2.09316 0.00001 0.00000 -0.00040 -0.00040 2.09276 A38 2.02893 0.00000 0.00000 0.00014 0.00014 2.02908 A39 2.09398 -0.00002 0.00000 0.00010 0.00010 2.09407 A40 1.98200 0.00001 0.00000 -0.00006 -0.00007 1.98194 A41 1.90382 0.00000 0.00000 -0.00008 -0.00008 1.90374 A42 1.91888 -0.00001 0.00000 0.00008 0.00008 1.91896 A43 1.87552 0.00000 0.00000 -0.00020 -0.00020 1.87533 A44 1.92111 0.00000 0.00000 0.00021 0.00021 1.92131 A45 1.85782 0.00000 0.00000 0.00006 0.00006 1.85788 A46 1.36997 0.00000 0.00000 -0.00170 -0.00170 1.36828 A47 1.74525 0.00000 0.00000 -0.00169 -0.00170 1.74355 A48 2.06324 -0.00001 0.00000 0.00005 0.00005 2.06329 A49 2.10717 0.00001 0.00000 -0.00005 -0.00005 2.10712 A50 2.10016 -0.00001 0.00000 -0.00002 -0.00002 2.10014 A51 2.06330 0.00001 0.00000 -0.00008 -0.00008 2.06322 A52 2.10718 -0.00001 0.00000 0.00008 0.00008 2.10727 A53 2.10007 0.00000 0.00000 -0.00001 -0.00001 2.10006 D1 0.00560 0.00000 0.00000 0.00021 0.00021 0.00581 D2 -1.94920 -0.00001 0.00000 0.00029 0.00029 -1.94891 D3 -2.42423 0.00000 0.00000 -0.00037 -0.00037 -2.42460 D4 2.68728 0.00000 0.00000 0.00025 0.00025 2.68753 D5 -3.12574 0.00000 0.00000 0.00022 0.00022 -3.12552 D6 1.20264 0.00000 0.00000 0.00031 0.00031 1.20295 D7 0.72761 0.00000 0.00000 -0.00035 -0.00035 0.72726 D8 -0.44407 0.00000 0.00000 0.00027 0.00027 -0.44379 D9 -0.00937 0.00000 0.00000 0.00015 0.00015 -0.00922 D10 3.12411 0.00000 0.00000 0.00014 0.00014 3.12425 D11 0.00025 0.00000 0.00000 -0.00046 -0.00046 -0.00021 D12 -1.86209 0.00000 0.00000 -0.00118 -0.00118 -1.86327 D13 2.64884 0.00000 0.00000 -0.00094 -0.00094 2.64790 D14 1.86324 -0.00001 0.00000 -0.00112 -0.00112 1.86212 D15 0.00090 -0.00001 0.00000 -0.00184 -0.00184 -0.00094 D16 -1.77136 -0.00001 0.00000 -0.00159 -0.00159 -1.77295 D17 2.76405 0.00000 0.00000 -0.00141 -0.00141 2.76263 D18 -0.87055 0.00000 0.00000 -0.00189 -0.00189 -0.87244 D19 -2.64793 -0.00001 0.00000 -0.00061 -0.00061 -2.64854 D20 1.77292 -0.00001 0.00000 -0.00133 -0.00133 1.77159 D21 0.00066 0.00000 0.00000 -0.00109 -0.00109 -0.00042 D22 3.05321 0.00000 0.00000 0.00108 0.00108 3.05429 D23 0.94235 -0.00001 0.00000 0.00135 0.00135 0.94371 D24 -1.18098 0.00001 0.00000 0.00128 0.00128 -1.17970 D25 1.10614 0.00000 0.00000 0.00128 0.00128 1.10742 D26 -1.00471 -0.00001 0.00000 0.00155 0.00155 -1.00316 D27 -3.12804 0.00000 0.00000 0.00148 0.00148 -3.12656 D28 -1.12239 0.00001 0.00000 0.00125 0.00125 -1.12114 D29 3.04994 -0.00001 0.00000 0.00152 0.00152 3.05146 D30 0.92660 0.00001 0.00000 0.00146 0.00146 0.92806 D31 1.20961 0.00000 0.00000 0.00246 0.00246 1.21207 D32 -1.24670 -0.00001 0.00000 0.00213 0.00213 -1.24457 D33 -0.00602 0.00001 0.00000 0.00057 0.00057 -0.00545 D34 3.12546 0.00000 0.00000 0.00062 0.00062 3.12609 D35 1.94889 0.00000 0.00000 0.00069 0.00069 1.94958 D36 -1.20282 0.00000 0.00000 0.00074 0.00074 -1.20207 D37 -2.68799 0.00000 0.00000 0.00092 0.00092 -2.68708 D38 0.44349 0.00000 0.00000 0.00097 0.00097 0.44446 D39 -1.10741 -0.00001 0.00000 0.00137 0.00137 -1.10604 D40 1.00327 -0.00001 0.00000 0.00161 0.00161 1.00488 D41 3.12651 0.00000 0.00000 0.00155 0.00155 3.12806 D42 -3.05438 0.00000 0.00000 0.00116 0.00116 -3.05322 D43 -0.94370 -0.00001 0.00000 0.00140 0.00140 -0.94230 D44 1.17953 0.00000 0.00000 0.00134 0.00134 1.18088 D45 1.12110 0.00000 0.00000 0.00137 0.00137 1.12247 D46 -3.05141 -0.00001 0.00000 0.00161 0.00161 -3.04980 D47 -0.92817 0.00000 0.00000 0.00155 0.00155 -0.92662 D48 0.00953 -0.00001 0.00000 -0.00044 -0.00044 0.00909 D49 -3.12406 0.00000 0.00000 -0.00048 -0.00048 -3.12455 D50 1.19356 0.00000 0.00000 0.00213 0.00213 1.19569 D51 -0.56326 0.00002 0.00000 0.00259 0.00259 -0.56067 D52 2.96384 0.00000 0.00000 0.00222 0.00222 2.96605 D53 -2.98258 -0.00001 0.00000 0.00227 0.00227 -2.98031 D54 1.54378 0.00001 0.00000 0.00273 0.00273 1.54651 D55 -1.21231 0.00000 0.00000 0.00235 0.00235 -1.20995 D56 -0.96637 0.00000 0.00000 0.00220 0.00220 -0.96417 D57 -2.72319 0.00001 0.00000 0.00265 0.00265 -2.72054 D58 0.80391 0.00000 0.00000 0.00228 0.00228 0.80619 D59 0.00147 0.00000 0.00000 -0.00355 -0.00355 -0.00208 D60 2.09262 0.00001 0.00000 -0.00390 -0.00390 2.08872 D61 -2.15951 0.00000 0.00000 -0.00383 -0.00383 -2.16334 D62 -2.08953 0.00000 0.00000 -0.00378 -0.00378 -2.09331 D63 0.00162 0.00001 0.00000 -0.00413 -0.00413 -0.00251 D64 2.03267 0.00000 0.00000 -0.00406 -0.00406 2.02861 D65 2.16275 0.00000 0.00000 -0.00367 -0.00367 2.15907 D66 -2.02929 0.00000 0.00000 -0.00402 -0.00402 -2.03331 D67 0.00176 0.00000 0.00000 -0.00395 -0.00395 -0.00219 D68 -1.14983 0.00000 0.00000 0.00009 0.00009 -1.14974 D69 1.82225 0.00000 0.00000 -0.00003 -0.00003 1.82222 D70 0.58785 0.00000 0.00000 -0.00038 -0.00038 0.58747 D71 -2.72326 0.00000 0.00000 -0.00050 -0.00050 -2.72376 D72 -2.95357 0.00001 0.00000 -0.00001 -0.00001 -2.95359 D73 0.01851 0.00000 0.00000 -0.00013 -0.00013 0.01837 D74 -1.19553 0.00000 0.00000 0.00227 0.00227 -1.19326 D75 2.98050 0.00000 0.00000 0.00255 0.00255 2.98305 D76 0.96424 0.00000 0.00000 0.00248 0.00248 0.96672 D77 0.56101 0.00000 0.00000 0.00276 0.00276 0.56377 D78 -1.54615 0.00000 0.00000 0.00304 0.00304 -1.54311 D79 2.72078 0.00000 0.00000 0.00297 0.00297 2.72375 D80 -2.96582 0.00001 0.00000 0.00234 0.00234 -2.96347 D81 1.21022 0.00000 0.00000 0.00263 0.00263 1.21284 D82 -0.80604 0.00000 0.00000 0.00255 0.00255 -0.80349 D83 1.14985 0.00000 0.00000 0.00014 0.00014 1.14998 D84 -1.82214 0.00000 0.00000 0.00017 0.00016 -1.82197 D85 -0.58755 0.00001 0.00000 -0.00056 -0.00056 -0.58810 D86 2.72366 0.00001 0.00000 -0.00053 -0.00053 2.72313 D87 2.95366 0.00000 0.00000 -0.00013 -0.00013 2.95353 D88 -0.01832 0.00000 0.00000 -0.00010 -0.00010 -0.01842 D89 1.46952 0.00001 0.00000 -0.00076 -0.00076 1.46876 D90 1.60720 0.00001 0.00000 -0.00228 -0.00228 1.60492 D91 -0.72652 0.00000 0.00000 -0.00088 -0.00087 -0.72739 D92 -0.58884 0.00000 0.00000 -0.00240 -0.00240 -0.59123 D93 -2.75392 0.00000 0.00000 -0.00078 -0.00078 -2.75471 D94 -2.61624 0.00000 0.00000 -0.00231 -0.00231 -2.61855 D95 0.00031 0.00000 0.00000 -0.00060 -0.00060 -0.00029 D96 2.97301 0.00000 0.00000 -0.00062 -0.00062 2.97239 D97 -2.97247 0.00000 0.00000 -0.00048 -0.00048 -2.97296 D98 0.00023 0.00000 0.00000 -0.00050 -0.00050 -0.00027 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.007282 0.001800 NO RMS Displacement 0.001502 0.001200 NO Predicted change in Energy=-8.080177D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.899635 0.141355 -0.448184 2 6 0 0.681228 0.994575 -0.520672 3 6 0 0.152241 1.068558 0.782617 4 6 0 1.043443 0.260842 1.660747 5 8 0 2.080977 -0.288081 0.881402 6 8 0 1.066458 -0.003167 2.852192 7 8 0 2.734134 -0.235566 -1.255226 8 6 0 -2.376524 0.674434 -0.160604 9 6 0 -1.632941 -0.151016 0.833078 10 6 0 -0.612287 -0.295043 -1.678128 11 6 0 -1.804863 0.592400 -1.569812 12 1 0 -3.441728 0.309342 -0.173676 13 1 0 -2.411679 1.744440 0.176571 14 1 0 -2.592909 0.185168 -2.263529 15 1 0 -1.554714 1.621301 -1.942071 16 6 0 -1.029089 -1.341449 0.434984 17 6 0 -0.503516 -1.415656 -0.857542 18 1 0 -0.058526 -0.253756 -2.630436 19 1 0 -1.896826 0.005345 1.891895 20 1 0 0.118009 -2.273477 -1.156306 21 1 0 -0.825880 -2.140317 1.164294 22 1 0 -0.432582 1.894557 1.195159 23 1 0 0.580328 1.752750 -1.301380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489213 0.000000 3 C 2.329799 1.408497 0.000000 4 C 2.279239 2.329840 1.489214 0.000000 5 O 1.408935 2.360151 2.360138 1.408962 0.000000 6 O 3.406986 3.538376 2.503503 1.220562 2.234825 7 O 1.220563 2.503446 3.538321 3.407016 2.234849 8 C 4.318844 3.095479 2.727573 3.896736 4.677770 9 C 3.769112 2.915544 2.162587 2.831553 3.716761 10 C 2.830717 2.162406 2.915335 3.768094 3.715496 11 C 3.896767 2.728202 3.096919 4.319640 4.677975 12 H 5.351050 4.193890 3.795724 4.846052 5.654235 13 H 4.641942 3.257993 2.719889 4.042488 4.981153 14 H 4.845653 3.796401 4.194667 5.350581 5.653297 15 H 4.044066 2.722609 3.262384 4.645597 4.983572 16 C 3.399429 3.048847 2.706386 2.892268 3.313817 17 C 2.892575 2.706716 3.048189 3.397868 3.312847 18 H 2.958503 2.560600 3.666316 4.460203 4.112379 19 H 4.461791 3.666799 2.561170 2.960386 4.114622 20 H 3.083349 3.376597 3.863909 3.900639 3.456485 21 H 3.903146 3.864976 3.376282 3.083245 3.458414 22 H 3.348661 2.234864 1.092924 2.250433 3.343701 23 H 2.250580 1.092939 2.234821 3.348801 3.343872 6 7 8 9 10 6 O 0.000000 7 O 4.439148 0.000000 8 C 4.624955 5.305198 0.000000 9 C 3.374231 4.841436 1.490533 0.000000 10 C 4.840163 3.373561 2.520972 2.714523 0.000000 11 C 5.305969 4.624606 1.522956 2.521132 1.490478 12 H 5.438500 6.293484 1.126109 2.120659 3.261042 13 H 4.723401 5.696478 1.122425 2.151787 3.291992 14 H 6.292618 5.437929 2.169907 3.259376 2.120415 15 H 5.700386 4.723762 2.178430 3.293734 2.151793 16 C 3.467738 4.271022 2.496816 1.392928 2.394563 17 C 4.268732 3.468881 2.891774 2.394392 1.393186 18 H 5.602464 3.112955 3.512083 3.805952 1.102382 19 H 3.115011 5.604301 2.211456 1.102350 3.805960 20 H 4.703394 3.317676 3.988019 3.395337 2.172517 21 H 3.316226 4.707000 3.476015 2.172181 3.395589 22 H 2.931593 4.535406 2.665653 2.399236 3.616963 23 H 4.535607 2.931623 3.347703 3.616462 2.399526 11 12 13 14 15 11 C 0.000000 12 H 2.169941 0.000000 13 H 2.178366 1.800883 0.000000 14 H 1.126098 2.259070 2.901424 0.000000 15 H 1.122403 2.899876 2.288711 1.801017 0.000000 16 C 2.891506 2.986035 3.391319 3.472473 3.834653 17 C 2.496622 3.475109 3.833625 2.984125 3.391804 18 H 2.211469 4.218863 4.172458 2.598147 2.495649 19 H 3.512336 2.597252 2.496369 4.217157 4.174644 20 H 3.475870 4.506467 4.931485 3.823605 4.311001 21 H 3.987667 3.825397 4.310649 4.503359 4.932594 22 H 3.350199 3.666275 2.230892 4.421712 3.343062 23 H 2.666009 4.419511 3.337142 3.667762 2.232973 16 17 18 19 20 16 C 0.000000 17 C 1.397268 0.000000 18 H 3.394388 2.165914 0.000000 19 H 2.165505 3.394106 4.888554 0.000000 20 H 2.171800 1.100641 2.506691 4.306288 0.000000 21 H 1.100626 2.171837 4.306730 2.506032 2.508753 22 H 3.377191 3.895654 4.403447 2.489693 4.817162 23 H 3.896056 3.377944 2.490099 4.403035 4.055279 21 22 23 21 H 0.000000 22 H 4.054115 0.000000 23 H 4.817982 2.697926 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 1.467138 -1.139637 -0.243169 2 6 0 0.277416 -0.704420 -1.026050 3 6 0 0.277417 0.704077 -1.026270 4 6 0 1.466958 1.139603 -0.243283 5 8 0 2.154962 0.000044 0.218485 6 8 0 1.949293 2.219588 0.057973 7 8 0 1.949751 -2.219560 0.057873 8 6 0 -2.401610 0.760414 -0.517059 9 6 0 -1.304222 1.357374 0.296001 10 6 0 -1.302877 -1.357147 0.297815 11 6 0 -2.401819 -0.762541 -0.514769 12 1 0 -3.376699 1.129265 -0.091300 13 1 0 -2.351081 1.141645 -1.571548 14 1 0 -3.375937 -1.129797 -0.085452 15 1 0 -2.353704 -1.147062 -1.568153 16 6 0 -0.846750 0.699877 1.435590 17 6 0 -0.845833 -0.697390 1.436586 18 1 0 -1.152145 -2.444146 0.193123 19 1 0 -1.154782 2.444406 0.190140 20 1 0 -0.348270 -1.252195 2.246544 21 1 0 -0.350168 1.256557 2.244844 22 1 0 -0.141897 1.348711 -1.802869 23 1 0 -0.142265 -1.349216 -1.802338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577819 0.8580533 0.6509309 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 468.6185037554 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000333 -0.000016 -0.000049 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515046755633E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005036 0.000011091 -0.000010425 2 6 -0.000036270 0.000005060 0.000039009 3 6 0.000017675 0.000032406 -0.000009286 4 6 -0.000003456 -0.000011554 -0.000014757 5 8 0.000020936 -0.000020140 0.000013100 6 8 0.000003106 0.000003588 0.000010109 7 8 0.000010535 -0.000012091 -0.000005868 8 6 -0.000018333 0.000009195 0.000006922 9 6 -0.000057437 0.000080424 0.000017719 10 6 0.000041512 -0.000157211 0.000068259 11 6 0.000006167 0.000005820 0.000025653 12 1 0.000000299 -0.000009223 0.000000547 13 1 -0.000007492 0.000010949 0.000004527 14 1 -0.000013045 0.000008723 -0.000017318 15 1 -0.000004452 0.000012723 -0.000000664 16 6 0.000053940 -0.000066912 -0.000061005 17 6 0.000012584 0.000105879 -0.000086321 18 1 -0.000004312 -0.000019005 0.000017460 19 1 -0.000001097 0.000015631 0.000013850 20 1 -0.000006903 0.000016062 -0.000008126 21 1 0.000004595 -0.000011268 -0.000000820 22 1 -0.000006214 0.000004036 -0.000004358 23 1 -0.000007303 -0.000014182 0.000001795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157211 RMS 0.000034400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151735 RMS 0.000016881 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 15 16 17 24 25 26 27 28 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05155 0.00106 0.00288 0.00758 0.01102 Eigenvalues --- 0.01262 0.01577 0.01896 0.02040 0.02233 Eigenvalues --- 0.02892 0.03037 0.03229 0.03385 0.03492 Eigenvalues --- 0.03858 0.03941 0.04142 0.04443 0.05198 Eigenvalues --- 0.05323 0.05367 0.06267 0.06687 0.07028 Eigenvalues --- 0.07396 0.07411 0.08485 0.08586 0.08860 Eigenvalues --- 0.10264 0.10691 0.12351 0.13715 0.15667 Eigenvalues --- 0.15831 0.17905 0.21931 0.24975 0.25153 Eigenvalues --- 0.26258 0.28399 0.28858 0.29405 0.30564 Eigenvalues --- 0.31268 0.31316 0.31440 0.31520 0.32687 Eigenvalues --- 0.32722 0.33036 0.33392 0.34049 0.34102 Eigenvalues --- 0.36146 0.38594 0.39306 0.42752 0.52784 Eigenvalues --- 0.58736 0.96250 1.022921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D13 D16 D19 1 0.53653 0.53115 0.14472 0.13317 -0.12759 D85 D86 D77 D37 D71 1 0.12586 0.12574 -0.11924 -0.11622 -0.11510 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00634 0.02055 0.00001 -0.05155 2 R2 -0.00210 0.01035 -0.00001 0.00106 3 R3 0.00046 -0.00140 0.00000 0.00288 4 R4 0.05642 -0.11289 0.00000 0.00758 5 R5 -0.33189 0.53653 -0.00001 0.01102 6 R6 0.14354 0.07919 0.00000 0.01262 7 R7 0.00230 -0.00582 0.00000 0.01577 8 R8 0.00550 0.02169 0.00000 0.01896 9 R9 -0.37481 0.53115 0.00000 0.02040 10 R10 0.01091 -0.00406 0.00000 0.02233 11 R11 -0.00266 0.01032 0.00000 0.02892 12 R12 0.00046 -0.00089 0.00000 0.03037 13 R13 0.02109 -0.00091 0.00000 0.03229 14 R14 0.00685 0.00300 0.00000 0.03385 15 R15 -0.00247 0.00377 0.00000 0.03492 16 R16 -0.00132 -0.00031 0.00001 0.03858 17 R17 0.04946 -0.10288 0.00001 0.03941 18 R18 0.00622 -0.00140 0.00000 0.04142 19 R19 0.01970 -0.00804 -0.00001 0.04443 20 R20 0.04903 -0.10007 0.00000 0.05198 21 R21 0.00621 -0.00216 0.00000 0.05323 22 R22 -0.00200 0.00227 0.00000 0.05367 23 R23 0.00875 0.00248 0.00000 0.06267 24 R24 0.16586 -0.02103 0.00000 0.06687 25 R25 -0.03045 0.10965 -0.00001 0.07028 26 R26 -0.00238 0.00063 -0.00002 0.07396 27 R27 -0.00237 0.00033 0.00002 0.07411 28 A1 0.00704 -0.01035 -0.00001 0.08485 29 A2 -0.00487 0.00693 0.00000 0.08586 30 A3 -0.00222 0.00349 0.00000 0.08860 31 A4 -0.01135 0.01871 0.00001 0.10264 32 A5 0.09768 -0.00742 0.00000 0.10691 33 A6 0.07087 -0.04718 -0.00001 0.12351 34 A7 -0.01742 0.00598 -0.00002 0.13715 35 A8 0.02070 -0.02674 -0.00002 0.15667 36 A9 0.01481 0.00016 0.00000 0.15831 37 A10 -0.05447 0.03806 -0.00004 0.17905 38 A11 0.05222 -0.08649 0.00003 0.21931 39 A12 -0.00828 0.01625 0.00001 0.24975 40 A13 0.00359 -0.00402 -0.00003 0.25153 41 A14 -0.04789 0.03770 0.00002 0.26258 42 A15 0.10148 -0.01953 0.00002 0.28399 43 A16 -0.02382 0.01384 0.00000 0.28858 44 A17 0.05794 -0.10575 0.00000 0.29405 45 A18 0.00568 -0.00934 0.00001 0.30564 46 A19 -0.00415 0.00569 -0.00001 0.31268 47 A20 -0.00157 0.00400 0.00000 0.31316 48 A21 0.00696 -0.01481 0.00001 0.31440 49 A22 -0.00802 0.01608 0.00002 0.31520 50 A23 0.00340 -0.01379 0.00002 0.32687 51 A24 -0.00297 0.00933 0.00000 0.32722 52 A25 -0.00062 -0.01739 0.00001 0.33036 53 A26 0.00440 0.00597 -0.00001 0.33392 54 A27 0.00461 -0.00219 0.00001 0.34049 55 A28 0.06272 -0.08092 0.00000 0.34102 56 A29 0.05594 -0.01670 0.00002 0.36146 57 A30 0.02226 -0.03338 -0.00020 0.38594 58 A31 -0.03943 0.02725 -0.00005 0.39306 59 A32 0.00006 0.00476 -0.00002 0.42752 60 A33 -0.01541 0.01830 0.00001 0.52784 61 A34 0.07590 -0.07485 -0.00002 0.58736 62 A35 0.03633 -0.01852 0.00001 0.96250 63 A36 0.03725 -0.04851 0.00002 1.02292 64 A37 -0.03869 0.02905 0.000001000.00000 65 A38 -0.00336 0.00530 0.000001000.00000 66 A39 -0.01580 0.02026 0.000001000.00000 67 A40 -0.02516 0.01887 0.000001000.00000 68 A41 0.00079 -0.01849 0.000001000.00000 69 A42 0.01707 0.00747 0.000001000.00000 70 A43 0.01042 -0.01814 0.000001000.00000 71 A44 0.00193 0.00217 0.000001000.00000 72 A45 -0.00406 0.00650 0.000001000.00000 73 A46 -0.11126 0.09918 0.000001000.00000 74 A47 -0.10502 0.07767 0.000001000.00000 75 A48 -0.01681 0.01491 0.000001000.00000 76 A49 -0.00554 0.01442 0.000001000.00000 77 A50 0.02494 -0.02917 0.000001000.00000 78 A51 -0.01703 0.01783 0.000001000.00000 79 A52 -0.00484 0.01364 0.000001000.00000 80 A53 0.02464 -0.03100 0.000001000.00000 81 D1 -0.00217 -0.02844 0.000001000.00000 82 D2 -0.06037 -0.00214 0.000001000.00000 83 D3 -0.16945 0.02529 0.000001000.00000 84 D4 -0.17726 0.10324 0.000001000.00000 85 D5 0.00281 -0.03659 0.000001000.00000 86 D6 -0.05539 -0.01029 0.000001000.00000 87 D7 -0.16447 0.01713 0.000001000.00000 88 D8 -0.17228 0.09508 0.000001000.00000 89 D9 0.00462 0.04398 0.000001000.00000 90 D10 0.00064 0.05047 0.000001000.00000 91 D11 -0.00109 0.00228 0.000001000.00000 92 D12 -0.11354 0.01910 0.000001000.00000 93 D13 -0.17063 0.14472 0.000001000.00000 94 D14 0.11285 -0.00927 0.000001000.00000 95 D15 0.00039 0.00755 0.000001000.00000 96 D16 -0.05670 0.13317 0.000001000.00000 97 D17 0.11704 -0.05040 0.000001000.00000 98 D18 -0.05250 0.09204 0.000001000.00000 99 D19 0.17308 -0.12759 0.000001000.00000 100 D20 0.06063 -0.11077 0.000001000.00000 101 D21 0.00354 0.01485 0.000001000.00000 102 D22 0.02077 0.01960 0.000001000.00000 103 D23 0.03976 0.00723 0.000001000.00000 104 D24 0.03901 0.00166 0.000001000.00000 105 D25 -0.01338 0.01057 0.000001000.00000 106 D26 0.00560 -0.00180 0.000001000.00000 107 D27 0.00486 -0.00737 0.000001000.00000 108 D28 0.02057 0.00858 0.000001000.00000 109 D29 0.03955 -0.00379 0.000001000.00000 110 D30 0.03880 -0.00936 0.000001000.00000 111 D31 0.17604 -0.02888 0.000001000.00000 112 D32 0.02226 0.01740 0.000001000.00000 113 D33 0.00402 0.02458 0.000001000.00000 114 D34 -0.00151 0.07097 0.000001000.00000 115 D35 0.04606 0.01747 0.000001000.00000 116 D36 0.04053 0.06385 0.000001000.00000 117 D37 0.17056 -0.11622 0.000001000.00000 118 D38 0.16503 -0.06984 0.000001000.00000 119 D39 0.01202 -0.02128 0.000001000.00000 120 D40 -0.00697 -0.01152 0.000001000.00000 121 D41 -0.00451 -0.00411 0.000001000.00000 122 D42 -0.02171 -0.02979 0.000001000.00000 123 D43 -0.04070 -0.02003 0.000001000.00000 124 D44 -0.03824 -0.01263 0.000001000.00000 125 D45 -0.01637 -0.02212 0.000001000.00000 126 D46 -0.03536 -0.01236 0.000001000.00000 127 D47 -0.03290 -0.00496 0.000001000.00000 128 D48 -0.00531 -0.04254 0.000001000.00000 129 D49 -0.00090 -0.07928 0.000001000.00000 130 D50 -0.00472 0.04535 0.000001000.00000 131 D51 -0.10027 0.10829 0.000001000.00000 132 D52 0.05308 -0.03360 0.000001000.00000 133 D53 -0.00816 0.02395 0.000001000.00000 134 D54 -0.10371 0.08690 0.000001000.00000 135 D55 0.04965 -0.05500 0.000001000.00000 136 D56 -0.00236 0.01857 0.000001000.00000 137 D57 -0.09791 0.08152 0.000001000.00000 138 D58 0.05545 -0.06038 0.000001000.00000 139 D59 -0.04265 0.00423 0.000001000.00000 140 D60 -0.04518 -0.01951 0.000001000.00000 141 D61 -0.03996 -0.01811 0.000001000.00000 142 D62 -0.04133 0.02349 0.000001000.00000 143 D63 -0.04386 -0.00025 0.000001000.00000 144 D64 -0.03863 0.00115 0.000001000.00000 145 D65 -0.04901 0.03278 0.000001000.00000 146 D66 -0.05154 0.00904 0.000001000.00000 147 D67 -0.04632 0.01044 0.000001000.00000 148 D68 0.03703 -0.01405 0.000001000.00000 149 D69 0.05667 -0.01591 0.000001000.00000 150 D70 0.13590 -0.11323 0.000001000.00000 151 D71 0.15554 -0.11510 0.000001000.00000 152 D72 -0.02004 0.03108 0.000001000.00000 153 D73 -0.00040 0.02921 0.000001000.00000 154 D74 0.08343 -0.05823 0.000001000.00000 155 D75 0.09092 -0.03419 0.000001000.00000 156 D76 0.08894 -0.03296 0.000001000.00000 157 D77 0.16403 -0.11924 0.000001000.00000 158 D78 0.17152 -0.09520 0.000001000.00000 159 D79 0.16955 -0.09397 0.000001000.00000 160 D80 0.00244 0.03458 0.000001000.00000 161 D81 0.00993 0.05863 0.000001000.00000 162 D82 0.00796 0.05985 0.000001000.00000 163 D83 -0.03857 0.03314 0.000001000.00000 164 D84 -0.05934 0.03302 0.000001000.00000 165 D85 -0.14118 0.12586 0.000001000.00000 166 D86 -0.16195 0.12574 0.000001000.00000 167 D87 0.02397 -0.03052 0.000001000.00000 168 D88 0.00320 -0.03064 0.000001000.00000 169 D89 0.00923 -0.03943 0.000001000.00000 170 D90 -0.03928 -0.02278 0.000001000.00000 171 D91 0.02790 -0.07046 0.000001000.00000 172 D92 -0.02062 -0.05381 0.000001000.00000 173 D93 0.01687 -0.05376 0.000001000.00000 174 D94 -0.03165 -0.03710 0.000001000.00000 175 D95 -0.01503 -0.00699 0.000001000.00000 176 D96 0.00270 -0.00239 0.000001000.00000 177 D97 -0.03155 -0.00950 0.000001000.00000 178 D98 -0.01382 -0.00491 0.000001000.00000 RFO step: Lambda0=3.299717388D-09 Lambda=-2.92426162D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079484 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81420 0.00002 0.00000 0.00005 0.00005 2.81425 R2 2.66250 0.00001 0.00000 0.00004 0.00004 2.66254 R3 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R4 2.66167 -0.00002 0.00000 -0.00002 -0.00002 2.66165 R5 4.08636 0.00000 0.00000 -0.00017 -0.00017 4.08618 R6 5.14499 0.00001 0.00000 -0.00248 -0.00248 5.14251 R7 2.06536 -0.00001 0.00000 -0.00002 -0.00002 2.06533 R8 2.81421 0.00002 0.00000 0.00002 0.00002 2.81423 R9 4.08670 0.00000 0.00000 -0.00030 -0.00030 4.08640 R10 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R11 2.66255 0.00001 0.00000 0.00002 0.00002 2.66257 R12 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R13 2.81670 -0.00001 0.00000 -0.00001 -0.00001 2.81669 R14 2.87797 0.00000 0.00000 0.00004 0.00004 2.87801 R15 2.12804 0.00000 0.00000 0.00002 0.00002 2.12806 R16 2.12107 0.00001 0.00000 0.00002 0.00002 2.12109 R17 2.63225 0.00010 0.00000 0.00032 0.00032 2.63257 R18 2.08314 0.00002 0.00000 0.00004 0.00004 2.08318 R19 2.81659 0.00005 0.00000 0.00015 0.00015 2.81674 R20 2.63274 -0.00015 0.00000 -0.00036 -0.00036 2.63238 R21 2.08320 -0.00002 0.00000 -0.00005 -0.00005 2.08315 R22 2.12802 0.00002 0.00000 0.00004 0.00004 2.12806 R23 2.12104 0.00000 0.00000 0.00005 0.00005 2.12108 R24 4.21971 0.00000 0.00000 -0.00196 -0.00196 4.21775 R25 2.64045 -0.00001 0.00000 -0.00006 -0.00006 2.64039 R26 2.07988 0.00001 0.00000 0.00002 0.00002 2.07990 R27 2.07991 -0.00001 0.00000 -0.00003 -0.00003 2.07988 A1 1.90272 0.00000 0.00000 0.00001 0.00001 1.90273 A2 2.35197 0.00001 0.00000 0.00005 0.00005 2.35202 A3 2.02845 -0.00001 0.00000 -0.00005 -0.00005 2.02840 A4 1.86746 0.00001 0.00000 0.00002 0.00002 1.86748 A5 1.74546 -0.00002 0.00000 0.00023 0.00023 1.74568 A6 2.54848 -0.00001 0.00000 0.00090 0.00090 2.54939 A7 2.10336 0.00000 0.00000 -0.00005 -0.00005 2.10332 A8 1.87753 0.00002 0.00000 0.00006 0.00006 1.87759 A9 1.73407 0.00000 0.00000 -0.00076 -0.00076 1.73331 A10 2.20167 -0.00001 0.00000 -0.00003 -0.00003 2.20164 A11 1.54693 0.00000 0.00000 -0.00014 -0.00014 1.54679 A12 1.86750 -0.00001 0.00000 -0.00003 -0.00003 1.86747 A13 1.87758 -0.00001 0.00000 -0.00002 -0.00002 1.87756 A14 2.20178 0.00001 0.00000 -0.00006 -0.00006 2.20171 A15 1.74606 0.00001 0.00000 -0.00030 -0.00030 1.74576 A16 2.10315 0.00000 0.00000 0.00016 0.00016 2.10331 A17 1.54648 0.00000 0.00000 0.00016 0.00016 1.54664 A18 1.90268 0.00001 0.00000 0.00005 0.00005 1.90273 A19 2.35208 -0.00001 0.00000 -0.00004 -0.00004 2.35204 A20 2.02838 -0.00001 0.00000 -0.00001 -0.00001 2.02837 A21 1.88437 -0.00002 0.00000 -0.00005 -0.00005 1.88432 A22 1.98208 -0.00002 0.00000 -0.00011 -0.00011 1.98197 A23 1.87558 0.00001 0.00000 -0.00013 -0.00013 1.87545 A24 1.92122 0.00000 0.00000 0.00010 0.00010 1.92132 A25 1.90377 0.00000 0.00000 -0.00001 -0.00001 1.90376 A26 1.91885 0.00001 0.00000 0.00008 0.00008 1.91893 A27 1.85764 0.00000 0.00000 0.00007 0.00007 1.85771 A28 1.65484 0.00002 0.00000 0.00038 0.00038 1.65522 A29 1.68850 -0.00002 0.00000 0.00006 0.00006 1.68856 A30 1.71129 0.00000 0.00000 -0.00027 -0.00027 1.71102 A31 2.09327 -0.00001 0.00000 -0.00026 -0.00026 2.09301 A32 2.02903 -0.00001 0.00000 0.00005 0.00005 2.02907 A33 2.09383 0.00002 0.00000 0.00014 0.00014 2.09397 A34 1.65553 -0.00001 0.00000 -0.00030 -0.00030 1.65523 A35 1.68880 0.00001 0.00000 -0.00012 -0.00012 1.68868 A36 1.71083 0.00001 0.00000 0.00015 0.00015 1.71098 A37 2.09276 0.00002 0.00000 0.00026 0.00026 2.09302 A38 2.02908 0.00000 0.00000 0.00005 0.00005 2.02913 A39 2.09407 -0.00002 0.00000 -0.00020 -0.00020 2.09388 A40 1.98194 0.00001 0.00000 0.00006 0.00006 1.98200 A41 1.90374 0.00000 0.00000 0.00003 0.00003 1.90377 A42 1.91896 -0.00001 0.00000 -0.00007 -0.00007 1.91888 A43 1.87533 0.00000 0.00000 0.00016 0.00016 1.87549 A44 1.92131 0.00000 0.00000 -0.00002 -0.00002 1.92129 A45 1.85788 0.00000 0.00000 -0.00017 -0.00017 1.85770 A46 1.36828 0.00000 0.00000 0.00074 0.00074 1.36901 A47 1.74355 -0.00001 0.00000 0.00073 0.00073 1.74428 A48 2.06329 -0.00001 0.00000 -0.00001 -0.00001 2.06328 A49 2.10712 0.00001 0.00000 0.00006 0.00006 2.10717 A50 2.10014 -0.00001 0.00000 -0.00003 -0.00003 2.10011 A51 2.06322 0.00002 0.00000 0.00003 0.00003 2.06325 A52 2.10727 -0.00002 0.00000 -0.00013 -0.00013 2.10714 A53 2.10006 0.00001 0.00000 0.00010 0.00010 2.10016 D1 0.00581 0.00000 0.00000 -0.00010 -0.00010 0.00571 D2 -1.94891 -0.00001 0.00000 -0.00026 -0.00026 -1.94917 D3 -2.42460 -0.00001 0.00000 0.00001 0.00001 -2.42459 D4 2.68753 0.00000 0.00000 -0.00022 -0.00022 2.68731 D5 -3.12552 0.00000 0.00000 -0.00022 -0.00022 -3.12573 D6 1.20295 -0.00001 0.00000 -0.00038 -0.00038 1.20257 D7 0.72726 -0.00001 0.00000 -0.00010 -0.00010 0.72716 D8 -0.44379 0.00000 0.00000 -0.00034 -0.00034 -0.44413 D9 -0.00922 0.00000 0.00000 -0.00001 -0.00001 -0.00923 D10 3.12425 0.00000 0.00000 0.00008 0.00008 3.12433 D11 -0.00021 0.00000 0.00000 0.00016 0.00016 -0.00005 D12 -1.86327 -0.00001 0.00000 0.00053 0.00053 -1.86274 D13 2.64790 0.00000 0.00000 0.00036 0.00036 2.64826 D14 1.86212 -0.00002 0.00000 0.00045 0.00045 1.86257 D15 -0.00094 -0.00002 0.00000 0.00082 0.00082 -0.00012 D16 -1.77295 -0.00001 0.00000 0.00065 0.00065 -1.77230 D17 2.76263 0.00000 0.00000 0.00070 0.00070 2.76333 D18 -0.87244 0.00000 0.00000 0.00090 0.00090 -0.87155 D19 -2.64854 -0.00001 0.00000 0.00030 0.00030 -2.64824 D20 1.77159 -0.00001 0.00000 0.00066 0.00066 1.77225 D21 -0.00042 0.00000 0.00000 0.00050 0.00050 0.00008 D22 3.05429 0.00000 0.00000 -0.00047 -0.00047 3.05382 D23 0.94371 -0.00001 0.00000 -0.00065 -0.00065 0.94305 D24 -1.17970 0.00001 0.00000 -0.00046 -0.00046 -1.18015 D25 1.10742 0.00000 0.00000 -0.00060 -0.00060 1.10682 D26 -1.00316 -0.00002 0.00000 -0.00079 -0.00079 -1.00395 D27 -3.12656 0.00000 0.00000 -0.00059 -0.00059 -3.12715 D28 -1.12114 0.00000 0.00000 -0.00053 -0.00053 -1.12167 D29 3.05146 -0.00001 0.00000 -0.00071 -0.00071 3.05075 D30 0.92806 0.00000 0.00000 -0.00051 -0.00051 0.92755 D31 1.21207 0.00000 0.00000 -0.00118 -0.00118 1.21089 D32 -1.24457 -0.00001 0.00000 -0.00119 -0.00119 -1.24576 D33 -0.00545 0.00000 0.00000 -0.00018 -0.00018 -0.00562 D34 3.12609 0.00000 0.00000 -0.00029 -0.00029 3.12580 D35 1.94958 -0.00001 0.00000 -0.00033 -0.00033 1.94925 D36 -1.20207 -0.00001 0.00000 -0.00045 -0.00045 -1.20252 D37 -2.68708 0.00000 0.00000 -0.00029 -0.00029 -2.68737 D38 0.44446 0.00000 0.00000 -0.00040 -0.00040 0.44405 D39 -1.10604 -0.00001 0.00000 -0.00061 -0.00061 -1.10666 D40 1.00488 -0.00002 0.00000 -0.00080 -0.00080 1.00409 D41 3.12806 0.00000 0.00000 -0.00070 -0.00070 3.12737 D42 -3.05322 0.00000 0.00000 -0.00045 -0.00045 -3.05367 D43 -0.94230 -0.00001 0.00000 -0.00063 -0.00063 -0.94293 D44 1.18088 0.00000 0.00000 -0.00053 -0.00053 1.18035 D45 1.12247 0.00000 0.00000 -0.00062 -0.00062 1.12184 D46 -3.04980 -0.00002 0.00000 -0.00080 -0.00080 -3.05060 D47 -0.92662 0.00000 0.00000 -0.00070 -0.00070 -0.92732 D48 0.00909 0.00000 0.00000 0.00011 0.00011 0.00920 D49 -3.12455 0.00000 0.00000 0.00020 0.00020 -3.12434 D50 1.19569 0.00000 0.00000 -0.00122 -0.00122 1.19447 D51 -0.56067 0.00001 0.00000 -0.00146 -0.00146 -0.56213 D52 2.96605 0.00000 0.00000 -0.00132 -0.00132 2.96474 D53 -2.98031 -0.00001 0.00000 -0.00139 -0.00139 -2.98170 D54 1.54651 0.00001 0.00000 -0.00163 -0.00163 1.54487 D55 -1.20995 0.00000 0.00000 -0.00149 -0.00149 -1.21144 D56 -0.96417 0.00000 0.00000 -0.00133 -0.00132 -0.96550 D57 -2.72054 0.00001 0.00000 -0.00157 -0.00157 -2.72210 D58 0.80619 0.00000 0.00000 -0.00142 -0.00142 0.80476 D59 -0.00208 0.00001 0.00000 0.00198 0.00198 -0.00010 D60 2.08872 0.00001 0.00000 0.00225 0.00225 2.09097 D61 -2.16334 0.00000 0.00000 0.00202 0.00202 -2.16133 D62 -2.09331 0.00001 0.00000 0.00222 0.00222 -2.09109 D63 -0.00251 0.00001 0.00000 0.00249 0.00249 -0.00003 D64 2.02861 0.00001 0.00000 0.00226 0.00226 2.03087 D65 2.15907 0.00001 0.00000 0.00210 0.00210 2.16117 D66 -2.03331 0.00001 0.00000 0.00237 0.00237 -2.03095 D67 -0.00219 0.00000 0.00000 0.00213 0.00213 -0.00005 D68 -1.14974 -0.00001 0.00000 -0.00011 -0.00011 -1.14985 D69 1.82222 -0.00001 0.00000 -0.00001 -0.00001 1.82221 D70 0.58747 0.00000 0.00000 0.00031 0.00031 0.58777 D71 -2.72376 0.00000 0.00000 0.00041 0.00041 -2.72335 D72 -2.95359 0.00001 0.00000 0.00013 0.00013 -2.95345 D73 0.01837 0.00001 0.00000 0.00023 0.00023 0.01860 D74 -1.19326 0.00000 0.00000 -0.00116 -0.00116 -1.19442 D75 2.98305 0.00000 0.00000 -0.00134 -0.00134 2.98171 D76 0.96672 0.00000 0.00000 -0.00122 -0.00122 0.96550 D77 0.56377 0.00001 0.00000 -0.00142 -0.00142 0.56234 D78 -1.54311 0.00000 0.00000 -0.00161 -0.00161 -1.54472 D79 2.72375 0.00000 0.00000 -0.00149 -0.00149 2.72226 D80 -2.96347 0.00000 0.00000 -0.00118 -0.00118 -2.96465 D81 1.21284 0.00000 0.00000 -0.00136 -0.00136 1.21148 D82 -0.80349 0.00000 0.00000 -0.00124 -0.00124 -0.80473 D83 1.14998 0.00000 0.00000 -0.00012 -0.00012 1.14986 D84 -1.82197 -0.00001 0.00000 -0.00018 -0.00018 -1.82215 D85 -0.58810 0.00001 0.00000 0.00025 0.00025 -0.58786 D86 2.72313 0.00000 0.00000 0.00019 0.00019 2.72332 D87 2.95353 0.00000 0.00000 -0.00007 -0.00007 2.95346 D88 -0.01842 0.00000 0.00000 -0.00012 -0.00012 -0.01854 D89 1.46876 0.00001 0.00000 0.00048 0.00048 1.46924 D90 1.60492 0.00001 0.00000 0.00122 0.00122 1.60614 D91 -0.72739 0.00000 0.00000 0.00047 0.00047 -0.72692 D92 -0.59123 0.00000 0.00000 0.00121 0.00121 -0.59002 D93 -2.75471 0.00000 0.00000 0.00038 0.00038 -2.75432 D94 -2.61855 0.00000 0.00000 0.00112 0.00112 -2.61743 D95 -0.00029 0.00000 0.00000 0.00031 0.00031 0.00002 D96 2.97239 0.00000 0.00000 0.00034 0.00034 2.97273 D97 -2.97296 0.00000 0.00000 0.00020 0.00020 -2.97275 D98 -0.00027 0.00000 0.00000 0.00023 0.00023 -0.00004 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003998 0.001800 NO RMS Displacement 0.000795 0.001200 YES Predicted change in Energy=-1.445443D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.899568 0.140616 -0.447922 2 6 0 0.681396 0.994168 -0.520941 3 6 0 0.152238 1.068878 0.782224 4 6 0 1.043235 0.261460 1.660857 5 8 0 2.080692 -0.288205 0.881915 6 8 0 1.066175 -0.001745 2.852489 7 8 0 2.733997 -0.237074 -1.254688 8 6 0 -2.376953 0.673902 -0.160387 9 6 0 -1.632571 -0.150940 0.833192 10 6 0 -0.612516 -0.295043 -1.678236 11 6 0 -1.804702 0.592995 -1.569442 12 1 0 -3.441619 0.307227 -0.173894 13 1 0 -2.413722 1.743761 0.177118 14 1 0 -2.592757 0.187188 -2.264020 15 1 0 -1.553787 1.622189 -1.940450 16 6 0 -1.028614 -1.341431 0.434832 17 6 0 -0.503583 -1.415575 -0.857884 18 1 0 -0.059004 -0.253932 -2.630668 19 1 0 -1.895989 0.005604 1.892119 20 1 0 0.117697 -2.273398 -1.157088 21 1 0 -0.825029 -2.140323 1.164025 22 1 0 -0.432676 1.895124 1.194155 23 1 0 0.580918 1.752094 -1.301929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489237 0.000000 3 C 2.329826 1.408484 0.000000 4 C 2.279223 2.329814 1.489227 0.000000 5 O 1.408957 2.360194 2.360201 1.408971 0.000000 6 O 3.406982 3.538351 2.503500 1.220569 2.234830 7 O 1.220571 2.503500 3.538361 3.406995 2.234836 8 C 4.319225 3.096138 2.727880 3.896759 4.677889 9 C 3.768589 2.915371 2.162428 2.831085 3.716119 10 C 2.830908 2.162315 2.915303 3.768389 3.715884 11 C 3.896674 2.727816 3.096193 4.319201 4.677815 12 H 5.350806 4.194231 3.796061 4.845856 5.653776 13 H 4.643836 3.260204 2.721354 4.043421 4.982507 14 H 4.845757 3.796000 4.194278 5.350759 5.653674 15 H 4.043310 2.721297 3.260311 4.643870 4.982448 16 C 3.398525 3.048386 2.706415 2.892224 3.313149 17 C 2.892220 2.706394 3.048370 3.398404 3.313056 18 H 2.959063 2.560643 3.666371 4.460689 4.113115 19 H 4.460972 3.666474 2.560792 2.959389 4.113494 20 H 3.083091 3.376305 3.864316 3.901660 3.457149 21 H 3.901857 3.864384 3.376358 3.083150 3.457332 22 H 3.348742 2.234823 1.092929 2.250551 3.343865 23 H 2.250561 1.092927 2.234780 3.348705 3.343847 6 7 8 9 10 6 O 0.000000 7 O 4.439134 0.000000 8 C 4.624830 5.305580 0.000000 9 C 3.373877 4.840823 1.490526 0.000000 10 C 4.840609 3.373707 2.521103 2.714507 0.000000 11 C 5.305575 4.624703 1.522975 2.521054 1.490556 12 H 5.438259 6.293060 1.126119 2.120564 3.260306 13 H 4.723778 5.698489 1.122435 2.151864 3.292932 14 H 6.293023 5.438111 2.169961 3.260216 2.120623 15 H 5.698564 4.723581 2.178411 3.292914 2.151865 16 C 3.468136 4.269815 2.496772 1.393098 2.394394 17 C 4.269651 3.468175 2.891700 2.394505 1.392995 18 H 5.603092 3.113592 3.512272 3.805922 1.102357 19 H 3.113965 5.603397 2.211500 1.102372 3.805934 20 H 4.704969 3.316800 3.987891 3.395509 2.172256 21 H 3.316787 4.705230 3.475975 2.172377 3.395390 22 H 2.931678 4.535517 2.665780 2.399254 3.616602 23 H 4.535484 2.931684 3.348823 3.616602 2.399305 11 12 13 14 15 11 C 0.000000 12 H 2.169956 0.000000 13 H 2.178448 1.800947 0.000000 14 H 1.126121 2.259115 2.900711 0.000000 15 H 1.122428 2.900647 2.288747 1.800939 0.000000 16 C 2.891613 2.985165 3.391658 3.473761 3.834164 17 C 2.496714 3.473894 3.834222 2.985082 3.391591 18 H 2.211549 4.218142 4.173624 2.597869 2.496118 19 H 3.512231 2.597760 2.496090 4.218051 4.173612 20 H 3.475898 4.505000 4.932115 3.824440 4.310814 21 H 3.987810 3.824535 4.310921 4.504849 4.932074 22 H 3.348950 3.666976 2.231999 4.420630 3.340230 23 H 2.665756 4.420509 3.339987 3.666983 2.231939 16 17 18 19 20 16 C 0.000000 17 C 1.397236 0.000000 18 H 3.394125 2.165601 0.000000 19 H 2.165763 3.394269 4.888505 0.000000 20 H 2.171820 1.100624 2.506173 4.306559 0.000000 21 H 1.100636 2.171797 4.306386 2.506408 2.508787 22 H 3.377425 3.895718 4.403106 2.489723 4.817451 23 H 3.895745 3.377491 2.489817 4.403094 4.054644 21 22 23 21 H 0.000000 22 H 4.054587 0.000000 23 H 4.817523 2.697826 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 1.467020 -1.139576 -0.243265 2 6 0 0.277323 -0.704229 -1.026156 3 6 0 0.277306 0.704255 -1.026180 4 6 0 1.466950 1.139647 -0.243250 5 8 0 2.154916 0.000045 0.218496 6 8 0 1.949437 2.219606 0.057887 7 8 0 1.949555 -2.219528 0.057828 8 6 0 -2.401810 0.761355 -0.515879 9 6 0 -1.303607 1.357255 0.296846 10 6 0 -1.303317 -1.357252 0.297002 11 6 0 -2.401698 -0.761620 -0.515732 12 1 0 -3.376417 1.129392 -0.088289 13 1 0 -2.352646 1.144167 -1.569871 14 1 0 -3.376240 -1.129723 -0.088046 15 1 0 -2.352535 -1.144580 -1.569663 16 6 0 -0.846171 0.698658 1.436024 17 6 0 -0.846046 -0.698578 1.436075 18 1 0 -1.153028 -2.444236 0.191780 19 1 0 -1.153539 2.444269 0.191476 20 1 0 -0.348913 -1.254301 2.245645 21 1 0 -0.349150 1.254485 2.245607 22 1 0 -0.142278 1.348941 -1.802598 23 1 0 -0.142209 -1.348886 -1.802622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578080 0.8580902 0.6509494 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6219662795 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000213 -0.000022 0.000051 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047903951E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002276 0.000000391 -0.000006068 2 6 0.000006315 0.000001732 0.000000166 3 6 -0.000007087 -0.000007252 0.000006639 4 6 0.000004512 -0.000001795 0.000005524 5 8 -0.000008493 0.000005705 0.000000070 6 8 -0.000001766 0.000000956 -0.000001991 7 8 -0.000003642 0.000001337 0.000002752 8 6 0.000002923 -0.000006933 -0.000005526 9 6 0.000033711 -0.000036288 -0.000011210 10 6 -0.000018863 0.000063912 -0.000040159 11 6 0.000008067 -0.000000115 -0.000000902 12 1 0.000000278 0.000001886 0.000000104 13 1 0.000001987 -0.000004140 -0.000002724 14 1 0.000005345 -0.000001075 0.000002096 15 1 0.000000360 0.000000083 -0.000000599 16 6 -0.000027438 0.000029087 0.000028731 17 6 -0.000000392 -0.000041419 0.000042084 18 1 -0.000004307 0.000004305 -0.000011951 19 1 -0.000000233 -0.000008751 -0.000006301 20 1 0.000003079 -0.000008002 0.000003299 21 1 -0.000001357 0.000006132 0.000000400 22 1 0.000002803 0.000000926 0.000000856 23 1 0.000001924 -0.000000682 -0.000005290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063912 RMS 0.000015059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066653 RMS 0.000007407 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 15 16 17 24 25 26 27 28 30 31 32 33 34 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05228 0.00019 0.00287 0.00712 0.01104 Eigenvalues --- 0.01290 0.01569 0.01889 0.02036 0.02233 Eigenvalues --- 0.02891 0.03026 0.03228 0.03372 0.03487 Eigenvalues --- 0.03831 0.03960 0.04133 0.04396 0.05197 Eigenvalues --- 0.05321 0.05369 0.06257 0.06685 0.07006 Eigenvalues --- 0.07397 0.07404 0.08422 0.08594 0.08852 Eigenvalues --- 0.10261 0.10688 0.12345 0.13713 0.15680 Eigenvalues --- 0.15831 0.17954 0.21971 0.24973 0.25207 Eigenvalues --- 0.26280 0.28419 0.28857 0.29411 0.30563 Eigenvalues --- 0.31269 0.31318 0.31441 0.31529 0.32694 Eigenvalues --- 0.32722 0.33040 0.33412 0.34053 0.34102 Eigenvalues --- 0.36288 0.39133 0.39643 0.42840 0.52891 Eigenvalues --- 0.59169 0.96253 1.023731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D13 D16 D19 1 0.53432 0.53332 0.14680 0.13367 -0.12627 D86 D85 D37 D71 R4 1 0.12454 0.12247 -0.11810 -0.11494 -0.11393 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00635 0.02019 0.00000 -0.05228 2 R2 -0.00211 0.00917 0.00000 0.00019 3 R3 0.00046 -0.00123 0.00000 0.00287 4 R4 0.05642 -0.11393 0.00000 0.00712 5 R5 -0.33173 0.53432 0.00000 0.01104 6 R6 0.14405 0.08011 0.00000 0.01290 7 R7 0.00226 -0.00640 0.00000 0.01569 8 R8 0.00548 0.02049 0.00000 0.01889 9 R9 -0.37467 0.53332 0.00000 0.02036 10 R10 0.01090 -0.00423 0.00000 0.02233 11 R11 -0.00269 0.01050 0.00000 0.02891 12 R12 0.00046 -0.00103 0.00000 0.03026 13 R13 0.02101 -0.00252 0.00000 0.03228 14 R14 0.00683 0.00411 0.00000 0.03372 15 R15 -0.00246 0.00387 0.00000 0.03487 16 R16 -0.00132 0.00018 0.00000 0.03831 17 R17 0.04938 -0.09551 0.00000 0.03960 18 R18 0.00621 -0.00029 0.00000 0.04133 19 R19 0.01967 -0.00507 0.00000 0.04396 20 R20 0.04903 -0.10996 0.00000 0.05197 21 R21 0.00621 -0.00344 0.00000 0.05321 22 R22 -0.00200 0.00254 0.00000 0.05369 23 R23 0.00866 0.00222 0.00000 0.06257 24 R24 0.16609 -0.01965 0.00000 0.06685 25 R25 -0.03043 0.10831 0.00000 0.07006 26 R26 -0.00238 0.00111 0.00000 0.07397 27 R27 -0.00237 -0.00113 0.00000 0.07404 28 A1 0.00708 -0.00992 -0.00001 0.08422 29 A2 -0.00489 0.00632 0.00000 0.08594 30 A3 -0.00223 0.00367 0.00000 0.08852 31 A4 -0.01141 0.01875 0.00000 0.10261 32 A5 0.09764 -0.00870 0.00000 0.10688 33 A6 0.07081 -0.04868 0.00000 0.12345 34 A7 -0.01737 0.00692 0.00000 0.13713 35 A8 0.02067 -0.02710 0.00001 0.15680 36 A9 0.01487 0.00077 0.00000 0.15831 37 A10 -0.05442 0.03722 0.00002 0.17954 38 A11 0.05216 -0.08522 -0.00001 0.21971 39 A12 -0.00823 0.01599 0.00000 0.24973 40 A13 0.00360 -0.00394 0.00001 0.25207 41 A14 -0.04786 0.03830 -0.00001 0.26280 42 A15 0.10145 -0.01689 -0.00001 0.28419 43 A16 -0.02382 0.01362 0.00000 0.28857 44 A17 0.05787 -0.10834 0.00000 0.29411 45 A18 0.00566 -0.00872 -0.00001 0.30563 46 A19 -0.00414 0.00625 0.00000 0.31269 47 A20 -0.00157 0.00283 0.00000 0.31318 48 A21 0.00695 -0.01563 0.00000 0.31441 49 A22 -0.00802 0.01379 0.00000 0.31529 50 A23 0.00340 -0.01315 -0.00001 0.32694 51 A24 -0.00297 0.00969 0.00000 0.32722 52 A25 -0.00061 -0.01702 0.00000 0.33040 53 A26 0.00439 0.00744 0.00000 0.33412 54 A27 0.00459 -0.00266 -0.00001 0.34053 55 A28 0.06269 -0.08052 0.00000 0.34102 56 A29 0.05591 -0.01804 0.00000 0.36288 57 A30 0.02223 -0.03368 -0.00004 0.39133 58 A31 -0.03941 0.02608 0.00008 0.39643 59 A32 0.00005 0.00451 0.00001 0.42840 60 A33 -0.01541 0.02022 0.00000 0.52891 61 A34 0.07594 -0.07370 0.00001 0.59169 62 A35 0.03630 -0.01489 0.00000 0.96253 63 A36 0.03715 -0.05163 0.00000 1.02373 64 A37 -0.03869 0.02943 0.000001000.00000 65 A38 -0.00334 0.00572 0.000001000.00000 66 A39 -0.01576 0.01875 0.000001000.00000 67 A40 -0.02509 0.01971 0.000001000.00000 68 A41 0.00078 -0.01844 0.000001000.00000 69 A42 0.01702 0.00649 0.000001000.00000 70 A43 0.01036 -0.01742 0.000001000.00000 71 A44 0.00194 0.00019 0.000001000.00000 72 A45 -0.00403 0.00798 0.000001000.00000 73 A46 -0.11137 0.10000 0.000001000.00000 74 A47 -0.10510 0.07874 0.000001000.00000 75 A48 -0.01681 0.01608 0.000001000.00000 76 A49 -0.00554 0.01512 0.000001000.00000 77 A50 0.02493 -0.03112 0.000001000.00000 78 A51 -0.01702 0.01686 0.000001000.00000 79 A52 -0.00483 0.01269 0.000001000.00000 80 A53 0.02461 -0.02942 0.000001000.00000 81 D1 -0.00217 -0.03023 0.000001000.00000 82 D2 -0.06031 -0.00304 0.000001000.00000 83 D3 -0.16954 0.02503 0.000001000.00000 84 D4 -0.17711 0.10139 0.000001000.00000 85 D5 0.00284 -0.04023 0.000001000.00000 86 D6 -0.05530 -0.01304 0.000001000.00000 87 D7 -0.16453 0.01502 0.000001000.00000 88 D8 -0.17210 0.09139 0.000001000.00000 89 D9 0.00461 0.04488 0.000001000.00000 90 D10 0.00061 0.05283 0.000001000.00000 91 D11 -0.00108 0.00418 0.000001000.00000 92 D12 -0.11352 0.01810 0.000001000.00000 93 D13 -0.17053 0.14680 0.000001000.00000 94 D14 0.11278 -0.00894 0.000001000.00000 95 D15 0.00034 0.00498 0.000001000.00000 96 D16 -0.05667 0.13367 0.000001000.00000 97 D17 0.11694 -0.05010 0.000001000.00000 98 D18 -0.05251 0.09251 0.000001000.00000 99 D19 0.17294 -0.12627 0.000001000.00000 100 D20 0.06050 -0.11235 0.000001000.00000 101 D21 0.00349 0.01635 0.000001000.00000 102 D22 0.02076 0.01972 0.000001000.00000 103 D23 0.03977 0.00611 0.000001000.00000 104 D24 0.03901 0.00193 0.000001000.00000 105 D25 -0.01333 0.01130 0.000001000.00000 106 D26 0.00568 -0.00231 0.000001000.00000 107 D27 0.00492 -0.00649 0.000001000.00000 108 D28 0.02059 0.00980 0.000001000.00000 109 D29 0.03960 -0.00382 0.000001000.00000 110 D30 0.03884 -0.00799 0.000001000.00000 111 D31 0.17619 -0.02846 0.000001000.00000 112 D32 0.02238 0.01934 0.000001000.00000 113 D33 0.00400 0.02316 0.000001000.00000 114 D34 -0.00149 0.06948 0.000001000.00000 115 D35 0.04605 0.01711 0.000001000.00000 116 D36 0.04055 0.06343 0.000001000.00000 117 D37 0.17047 -0.11810 0.000001000.00000 118 D38 0.16497 -0.07179 0.000001000.00000 119 D39 0.01208 -0.02157 0.000001000.00000 120 D40 -0.00686 -0.01319 0.000001000.00000 121 D41 -0.00444 -0.00418 0.000001000.00000 122 D42 -0.02167 -0.03091 0.000001000.00000 123 D43 -0.04061 -0.02253 0.000001000.00000 124 D44 -0.03819 -0.01352 0.000001000.00000 125 D45 -0.01631 -0.02275 0.000001000.00000 126 D46 -0.03525 -0.01437 0.000001000.00000 127 D47 -0.03282 -0.00536 0.000001000.00000 128 D48 -0.00529 -0.04225 0.000001000.00000 129 D49 -0.00092 -0.07895 0.000001000.00000 130 D50 -0.00459 0.04756 0.000001000.00000 131 D51 -0.10006 0.11203 0.000001000.00000 132 D52 0.05316 -0.03157 0.000001000.00000 133 D53 -0.00801 0.02565 0.000001000.00000 134 D54 -0.10347 0.09012 0.000001000.00000 135 D55 0.04975 -0.05348 0.000001000.00000 136 D56 -0.00222 0.02027 0.000001000.00000 137 D57 -0.09769 0.08474 0.000001000.00000 138 D58 0.05554 -0.05886 0.000001000.00000 139 D59 -0.04289 -0.00060 0.000001000.00000 140 D60 -0.04545 -0.02285 0.000001000.00000 141 D61 -0.04022 -0.02019 0.000001000.00000 142 D62 -0.04159 0.01907 0.000001000.00000 143 D63 -0.04415 -0.00318 0.000001000.00000 144 D64 -0.03892 -0.00052 0.000001000.00000 145 D65 -0.04925 0.02788 0.000001000.00000 146 D66 -0.05182 0.00563 0.000001000.00000 147 D67 -0.04658 0.00828 0.000001000.00000 148 D68 0.03703 -0.01262 0.000001000.00000 149 D69 0.05661 -0.01519 0.000001000.00000 150 D70 0.13582 -0.11238 0.000001000.00000 151 D71 0.15539 -0.11494 0.000001000.00000 152 D72 -0.01999 0.03319 0.000001000.00000 153 D73 -0.00042 0.03063 0.000001000.00000 154 D74 0.08356 -0.05592 0.000001000.00000 155 D75 0.09106 -0.03296 0.000001000.00000 156 D76 0.08906 -0.03285 0.000001000.00000 157 D77 0.16419 -0.11195 0.000001000.00000 158 D78 0.17169 -0.08899 0.000001000.00000 159 D79 0.16970 -0.08888 0.000001000.00000 160 D80 0.00265 0.03974 0.000001000.00000 161 D81 0.01015 0.06270 0.000001000.00000 162 D82 0.00816 0.06281 0.000001000.00000 163 D83 -0.03852 0.03335 0.000001000.00000 164 D84 -0.05921 0.03542 0.000001000.00000 165 D85 -0.14119 0.12247 0.000001000.00000 166 D86 -0.16188 0.12454 0.000001000.00000 167 D87 0.02390 -0.03212 0.000001000.00000 168 D88 0.00320 -0.03005 0.000001000.00000 169 D89 0.00915 -0.03959 0.000001000.00000 170 D90 -0.03948 -0.02432 0.000001000.00000 171 D91 0.02776 -0.06958 0.000001000.00000 172 D92 -0.02087 -0.05431 0.000001000.00000 173 D93 0.01677 -0.05353 0.000001000.00000 174 D94 -0.03186 -0.03826 0.000001000.00000 175 D95 -0.01508 -0.00698 0.000001000.00000 176 D96 0.00259 -0.00481 0.000001000.00000 177 D97 -0.03152 -0.00906 0.000001000.00000 178 D98 -0.01385 -0.00690 0.000001000.00000 RFO step: Lambda0=4.051777212D-10 Lambda=-1.00595080D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142714 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81425 -0.00001 0.00000 0.00003 0.00003 2.81428 R2 2.66254 0.00000 0.00000 0.00003 0.00003 2.66257 R3 2.30654 0.00000 0.00000 -0.00001 -0.00001 2.30653 R4 2.66165 0.00001 0.00000 0.00003 0.00003 2.66168 R5 4.08618 0.00000 0.00000 0.00016 0.00016 4.08634 R6 5.14251 0.00000 0.00000 -0.00520 -0.00520 5.13731 R7 2.06533 0.00000 0.00000 0.00004 0.00004 2.06537 R8 2.81423 0.00000 0.00000 -0.00002 -0.00002 2.81421 R9 4.08640 0.00000 0.00000 0.00003 0.00003 4.08643 R10 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06532 R11 2.66257 0.00000 0.00000 -0.00002 -0.00002 2.66255 R12 2.30654 0.00000 0.00000 0.00000 0.00000 2.30655 R13 2.81669 0.00001 0.00000 0.00003 0.00003 2.81671 R14 2.87801 0.00000 0.00000 -0.00007 -0.00007 2.87794 R15 2.12806 0.00000 0.00000 0.00000 0.00000 2.12806 R16 2.12109 0.00000 0.00000 -0.00005 -0.00005 2.12104 R17 2.63257 -0.00005 0.00000 -0.00040 -0.00040 2.63218 R18 2.08318 -0.00001 0.00000 -0.00007 -0.00007 2.08311 R19 2.81674 -0.00002 0.00000 -0.00014 -0.00014 2.81660 R20 2.63238 0.00007 0.00000 0.00046 0.00046 2.63284 R21 2.08315 0.00001 0.00000 0.00008 0.00008 2.08323 R22 2.12806 0.00000 0.00000 -0.00008 -0.00008 2.12798 R23 2.12108 0.00000 0.00000 0.00004 0.00004 2.12113 R24 4.21775 0.00000 0.00000 -0.00373 -0.00373 4.21402 R25 2.64039 0.00000 0.00000 0.00004 0.00004 2.64044 R26 2.07990 0.00000 0.00000 -0.00004 -0.00004 2.07986 R27 2.07988 0.00001 0.00000 0.00006 0.00006 2.07994 A1 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90272 A2 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A3 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A4 1.86748 0.00000 0.00000 -0.00005 -0.00005 1.86743 A5 1.74568 0.00001 0.00000 0.00071 0.00071 1.74639 A6 2.54939 0.00000 0.00000 0.00196 0.00196 2.55135 A7 2.10332 0.00000 0.00000 -0.00021 -0.00021 2.10311 A8 1.87759 0.00000 0.00000 -0.00029 -0.00029 1.87730 A9 1.73331 0.00000 0.00000 -0.00173 -0.00173 1.73158 A10 2.20164 0.00000 0.00000 0.00023 0.00023 2.20187 A11 1.54679 0.00000 0.00000 -0.00029 -0.00029 1.54650 A12 1.86747 0.00000 0.00000 0.00006 0.00006 1.86753 A13 1.87756 0.00000 0.00000 0.00029 0.00028 1.87784 A14 2.20171 0.00000 0.00000 -0.00007 -0.00007 2.20165 A15 1.74576 0.00000 0.00000 -0.00090 -0.00089 1.74487 A16 2.10331 0.00000 0.00000 0.00016 0.00016 2.10347 A17 1.54664 0.00000 0.00000 0.00024 0.00024 1.54688 A18 1.90273 -0.00001 0.00000 -0.00004 -0.00004 1.90269 A19 2.35204 0.00000 0.00000 -0.00002 -0.00002 2.35203 A20 2.02837 0.00000 0.00000 0.00006 0.00006 2.02843 A21 1.88432 0.00001 0.00000 0.00003 0.00003 1.88435 A22 1.98197 0.00001 0.00000 0.00005 0.00005 1.98202 A23 1.87545 0.00000 0.00000 -0.00005 -0.00005 1.87540 A24 1.92132 0.00000 0.00000 0.00003 0.00003 1.92135 A25 1.90376 0.00000 0.00000 0.00007 0.00007 1.90383 A26 1.91893 -0.00001 0.00000 -0.00014 -0.00014 1.91879 A27 1.85771 0.00000 0.00000 0.00004 0.00004 1.85775 A28 1.65522 -0.00001 0.00000 0.00013 0.00013 1.65535 A29 1.68856 0.00001 0.00000 0.00034 0.00034 1.68890 A30 1.71102 0.00000 0.00000 0.00006 0.00006 1.71108 A31 2.09301 0.00001 0.00000 -0.00021 -0.00021 2.09280 A32 2.02907 0.00000 0.00000 0.00016 0.00016 2.02924 A33 2.09397 -0.00001 0.00000 -0.00016 -0.00016 2.09381 A34 1.65523 0.00000 0.00000 -0.00052 -0.00052 1.65471 A35 1.68868 -0.00001 0.00000 -0.00025 -0.00025 1.68843 A36 1.71098 0.00000 0.00000 0.00052 0.00052 1.71150 A37 2.09302 -0.00001 0.00000 0.00032 0.00032 2.09334 A38 2.02913 0.00000 0.00000 -0.00031 -0.00031 2.02881 A39 2.09388 0.00001 0.00000 0.00009 0.00009 2.09397 A40 1.98200 -0.00001 0.00000 0.00002 0.00001 1.98201 A41 1.90377 0.00000 0.00000 0.00013 0.00013 1.90389 A42 1.91888 0.00000 0.00000 -0.00012 -0.00011 1.91877 A43 1.87549 0.00000 0.00000 0.00012 0.00012 1.87561 A44 1.92129 0.00000 0.00000 -0.00022 -0.00022 1.92107 A45 1.85770 0.00000 0.00000 0.00009 0.00009 1.85779 A46 1.36901 0.00000 0.00000 0.00175 0.00175 1.37077 A47 1.74428 0.00000 0.00000 0.00177 0.00177 1.74605 A48 2.06328 0.00000 0.00000 -0.00011 -0.00011 2.06317 A49 2.10717 -0.00001 0.00000 -0.00001 -0.00001 2.10716 A50 2.10011 0.00000 0.00000 0.00010 0.00010 2.10021 A51 2.06325 -0.00001 0.00000 0.00011 0.00010 2.06335 A52 2.10714 0.00001 0.00000 0.00004 0.00004 2.10718 A53 2.10016 0.00000 0.00000 -0.00014 -0.00014 2.10002 D1 0.00571 0.00000 0.00000 -0.00008 -0.00007 0.00563 D2 -1.94917 0.00000 0.00000 -0.00002 -0.00002 -1.94920 D3 -2.42459 0.00000 0.00000 0.00064 0.00064 -2.42395 D4 2.68731 0.00000 0.00000 -0.00006 -0.00006 2.68725 D5 -3.12573 0.00000 0.00000 0.00041 0.00041 -3.12532 D6 1.20257 0.00000 0.00000 0.00047 0.00046 1.20304 D7 0.72716 0.00000 0.00000 0.00113 0.00113 0.72829 D8 -0.44413 0.00000 0.00000 0.00043 0.00043 -0.44370 D9 -0.00923 0.00000 0.00000 -0.00026 -0.00026 -0.00948 D10 3.12433 0.00000 0.00000 -0.00064 -0.00064 3.12369 D11 -0.00005 0.00000 0.00000 0.00036 0.00036 0.00031 D12 -1.86274 0.00000 0.00000 0.00122 0.00122 -1.86152 D13 2.64826 0.00000 0.00000 0.00070 0.00070 2.64897 D14 1.86257 0.00001 0.00000 0.00101 0.00101 1.86359 D15 -0.00012 0.00001 0.00000 0.00188 0.00188 0.00176 D16 -1.77230 0.00000 0.00000 0.00136 0.00136 -1.77094 D17 2.76333 0.00000 0.00000 0.00130 0.00130 2.76462 D18 -0.87155 0.00000 0.00000 0.00164 0.00164 -0.86990 D19 -2.64824 0.00000 0.00000 0.00049 0.00049 -2.64775 D20 1.77225 0.00000 0.00000 0.00136 0.00136 1.77361 D21 0.00008 0.00000 0.00000 0.00084 0.00084 0.00091 D22 3.05382 0.00000 0.00000 -0.00110 -0.00110 3.05272 D23 0.94305 0.00001 0.00000 -0.00129 -0.00129 0.94176 D24 -1.18015 0.00000 0.00000 -0.00144 -0.00144 -1.18160 D25 1.10682 0.00000 0.00000 -0.00125 -0.00125 1.10557 D26 -1.00395 0.00001 0.00000 -0.00144 -0.00144 -1.00539 D27 -3.12715 0.00000 0.00000 -0.00159 -0.00159 -3.12874 D28 -1.12167 0.00000 0.00000 -0.00132 -0.00132 -1.12298 D29 3.05075 0.00000 0.00000 -0.00150 -0.00150 3.04925 D30 0.92755 0.00000 0.00000 -0.00166 -0.00166 0.92589 D31 1.21089 0.00000 0.00000 -0.00253 -0.00253 1.20836 D32 -1.24576 0.00000 0.00000 -0.00207 -0.00207 -1.24783 D33 -0.00562 0.00000 0.00000 -0.00053 -0.00053 -0.00615 D34 3.12580 0.00000 0.00000 -0.00050 -0.00050 3.12530 D35 1.94925 0.00000 0.00000 -0.00056 -0.00056 1.94869 D36 -1.20252 0.00000 0.00000 -0.00053 -0.00053 -1.20305 D37 -2.68737 0.00000 0.00000 -0.00078 -0.00078 -2.68814 D38 0.44405 0.00000 0.00000 -0.00075 -0.00075 0.44330 D39 -1.10666 0.00000 0.00000 -0.00134 -0.00134 -1.10799 D40 1.00409 0.00001 0.00000 -0.00147 -0.00147 1.00262 D41 3.12737 0.00000 0.00000 -0.00154 -0.00154 3.12583 D42 -3.05367 0.00000 0.00000 -0.00112 -0.00112 -3.05479 D43 -0.94293 0.00001 0.00000 -0.00125 -0.00125 -0.94418 D44 1.18035 0.00000 0.00000 -0.00132 -0.00132 1.17903 D45 1.12184 0.00000 0.00000 -0.00126 -0.00126 1.12059 D46 -3.05060 0.00001 0.00000 -0.00139 -0.00139 -3.05199 D47 -0.92732 0.00000 0.00000 -0.00146 -0.00146 -0.92878 D48 0.00920 0.00000 0.00000 0.00048 0.00048 0.00968 D49 -3.12434 0.00000 0.00000 0.00046 0.00046 -3.12389 D50 1.19447 0.00000 0.00000 -0.00209 -0.00209 1.19238 D51 -0.56213 -0.00001 0.00000 -0.00253 -0.00253 -0.56466 D52 2.96474 0.00000 0.00000 -0.00193 -0.00193 2.96281 D53 -2.98170 0.00000 0.00000 -0.00200 -0.00200 -2.98371 D54 1.54487 0.00000 0.00000 -0.00244 -0.00244 1.54243 D55 -1.21144 0.00000 0.00000 -0.00184 -0.00184 -1.21328 D56 -0.96550 0.00000 0.00000 -0.00197 -0.00197 -0.96747 D57 -2.72210 -0.00001 0.00000 -0.00241 -0.00241 -2.72451 D58 0.80476 0.00000 0.00000 -0.00181 -0.00181 0.80296 D59 -0.00010 0.00000 0.00000 0.00340 0.00340 0.00330 D60 2.09097 0.00000 0.00000 0.00365 0.00365 2.09462 D61 -2.16133 0.00000 0.00000 0.00377 0.00377 -2.15756 D62 -2.09109 0.00000 0.00000 0.00338 0.00338 -2.08771 D63 -0.00003 0.00000 0.00000 0.00363 0.00363 0.00361 D64 2.03087 0.00000 0.00000 0.00375 0.00375 2.03461 D65 2.16117 0.00000 0.00000 0.00337 0.00337 2.16454 D66 -2.03095 0.00000 0.00000 0.00362 0.00362 -2.02732 D67 -0.00005 0.00000 0.00000 0.00374 0.00374 0.00368 D68 -1.14985 0.00000 0.00000 0.00002 0.00002 -1.14983 D69 1.82221 0.00000 0.00000 -0.00007 -0.00007 1.82214 D70 0.58777 0.00000 0.00000 0.00034 0.00033 0.58811 D71 -2.72335 0.00000 0.00000 0.00025 0.00025 -2.72311 D72 -2.95345 0.00000 0.00000 -0.00022 -0.00022 -2.95368 D73 0.01860 0.00000 0.00000 -0.00031 -0.00031 0.01830 D74 -1.19442 0.00000 0.00000 -0.00228 -0.00228 -1.19670 D75 2.98171 0.00000 0.00000 -0.00253 -0.00253 2.97918 D76 0.96550 0.00000 0.00000 -0.00259 -0.00259 0.96291 D77 0.56234 -0.00001 0.00000 -0.00283 -0.00283 0.55951 D78 -1.54472 0.00000 0.00000 -0.00308 -0.00308 -1.54780 D79 2.72226 0.00000 0.00000 -0.00314 -0.00314 2.71912 D80 -2.96465 0.00000 0.00000 -0.00254 -0.00254 -2.96719 D81 1.21148 0.00000 0.00000 -0.00279 -0.00279 1.20869 D82 -0.80473 0.00000 0.00000 -0.00285 -0.00285 -0.80758 D83 1.14986 0.00000 0.00000 -0.00003 -0.00003 1.14983 D84 -1.82215 0.00000 0.00000 -0.00006 -0.00006 -1.82221 D85 -0.58786 0.00000 0.00000 0.00067 0.00067 -0.58718 D86 2.72332 0.00000 0.00000 0.00063 0.00063 2.72396 D87 2.95346 0.00000 0.00000 0.00046 0.00046 2.95392 D88 -0.01854 0.00000 0.00000 0.00042 0.00042 -0.01812 D89 1.46924 0.00000 0.00000 0.00072 0.00072 1.46996 D90 1.60614 0.00000 0.00000 0.00230 0.00230 1.60844 D91 -0.72692 0.00000 0.00000 0.00094 0.00094 -0.72598 D92 -0.59002 0.00000 0.00000 0.00252 0.00252 -0.58750 D93 -2.75432 0.00000 0.00000 0.00086 0.00086 -2.75346 D94 -2.61743 0.00000 0.00000 0.00244 0.00244 -2.61499 D95 0.00002 0.00000 0.00000 0.00053 0.00053 0.00054 D96 2.97273 0.00000 0.00000 0.00058 0.00058 2.97331 D97 -2.97275 0.00000 0.00000 0.00062 0.00062 -2.97213 D98 -0.00004 0.00000 0.00000 0.00068 0.00068 0.00064 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.007111 0.001800 NO RMS Displacement 0.001427 0.001200 NO Predicted change in Energy=-5.019991D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.899699 0.139511 -0.447468 2 6 0 0.681958 0.993595 -0.521731 3 6 0 0.152213 1.069470 0.781146 4 6 0 1.042648 0.262689 1.660919 5 8 0 2.079990 -0.288343 0.882808 6 8 0 1.065183 0.000875 2.852867 7 8 0 2.734561 -0.238879 -1.253448 8 6 0 -2.377469 0.672760 -0.159928 9 6 0 -1.631900 -0.151339 0.833399 10 6 0 -0.613170 -0.294889 -1.678631 11 6 0 -1.804401 0.594174 -1.568742 12 1 0 -3.441384 0.303938 -0.174159 13 1 0 -2.416509 1.742281 0.178297 14 1 0 -2.592407 0.190951 -2.264807 15 1 0 -1.551803 1.623902 -1.937187 16 6 0 -1.028054 -1.341582 0.434866 17 6 0 -0.503957 -1.415676 -0.858256 18 1 0 -0.060655 -0.253973 -2.631698 19 1 0 -1.894723 0.005069 1.892458 20 1 0 0.116872 -2.273715 -1.157906 21 1 0 -0.823711 -2.140259 1.164051 22 1 0 -0.433023 1.896037 1.191955 23 1 0 0.582432 1.750943 -1.303430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489250 0.000000 3 C 2.329811 1.408501 0.000000 4 C 2.279256 2.329867 1.489218 0.000000 5 O 1.408971 2.360209 2.360151 1.408961 0.000000 6 O 3.407029 3.538399 2.503485 1.220571 2.234863 7 O 1.220564 2.503513 3.538342 3.407004 2.234838 8 C 4.319861 3.097408 2.728056 3.896260 4.677602 9 C 3.767944 2.915680 2.162443 2.830091 3.714746 10 C 2.831780 2.162398 2.915096 3.768981 3.716736 11 C 3.896708 2.727224 3.094546 4.318134 4.677331 12 H 5.350598 4.195043 3.796391 4.845179 5.652747 13 H 4.646515 3.263597 2.722946 4.043900 4.983801 14 H 4.846069 3.795263 4.193156 5.350710 5.654069 15 H 4.041725 2.718546 3.255825 4.640091 4.979857 16 C 3.397630 3.048322 2.706678 2.892179 3.312084 17 C 2.892216 2.706332 3.048630 3.399285 3.313452 18 H 2.961196 2.561223 3.666649 4.462149 4.115251 19 H 4.459929 3.666712 2.560841 2.957723 4.111426 20 H 3.083318 3.376293 3.864977 3.903354 3.458329 21 H 3.900168 3.863928 3.376596 3.082910 3.455455 22 H 3.348833 2.234794 1.092923 2.250635 3.343998 23 H 2.250461 1.092948 2.234938 3.348740 3.343801 6 7 8 9 10 6 O 0.000000 7 O 4.439159 0.000000 8 C 4.623875 5.306573 0.000000 9 C 3.372785 4.840307 1.490540 0.000000 10 C 4.841366 3.375088 2.521022 2.714536 0.000000 11 C 5.304446 4.625534 1.522938 2.521076 1.490483 12 H 5.437268 6.292997 1.126120 2.120539 3.258960 13 H 4.723135 5.701614 1.122406 2.151875 3.293975 14 H 6.293225 5.439134 2.169990 3.261689 2.120618 15 H 5.694511 4.723384 2.178313 3.291510 2.151659 16 C 3.468510 4.268914 2.496452 1.392887 2.394694 17 C 4.270978 3.468288 2.891241 2.394263 1.393236 18 H 5.604722 3.116573 3.512280 3.806079 1.102399 19 H 3.111824 5.602366 2.211593 1.102337 3.805920 20 H 4.707372 3.316923 3.987406 3.395287 2.172526 21 H 3.317300 4.703280 3.475652 2.172166 3.395668 22 H 2.931704 4.535576 2.665495 2.399503 3.615643 23 H 4.535481 2.931475 3.351282 3.617731 2.399097 11 12 13 14 15 11 C 0.000000 12 H 2.169979 0.000000 13 H 2.178295 1.800951 0.000000 14 H 1.126076 2.259278 2.899365 0.000000 15 H 1.122452 2.901911 2.288450 1.800983 0.000000 16 C 2.892111 2.983758 3.391732 3.476217 3.833411 17 C 2.497087 3.471821 3.834708 2.986848 3.391328 18 H 2.211307 4.216644 4.175063 2.596600 2.496454 19 H 3.512137 2.598537 2.495699 4.219498 4.171858 20 H 3.476329 4.502581 4.932715 3.826225 4.310820 21 H 3.988362 3.823234 4.310781 4.507759 4.931197 22 H 3.346188 3.667599 2.232792 4.418083 3.334255 23 H 2.665610 4.422688 3.345031 3.665709 2.229965 16 17 18 19 20 16 C 0.000000 17 C 1.397258 0.000000 18 H 3.394490 2.165910 0.000000 19 H 2.165446 3.393991 4.888649 0.000000 20 H 2.171784 1.100658 2.506578 4.306284 0.000000 21 H 1.100615 2.171863 4.306743 2.506008 2.508782 22 H 3.377783 3.895618 4.402445 2.490588 4.817786 23 H 3.896029 3.377261 2.489487 4.404324 4.054108 21 22 23 21 H 0.000000 22 H 4.055256 0.000000 23 H 4.817380 2.697990 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 1.467376 -1.139276 -0.242884 2 6 0 0.277634 -0.704625 -1.026120 3 6 0 0.276936 0.703875 -1.026252 4 6 0 1.466427 1.139979 -0.243504 5 8 0 2.154617 0.000769 0.218846 6 8 0 1.948601 2.220230 0.057095 7 8 0 1.950606 -2.218928 0.058144 8 6 0 -2.402008 0.762152 -0.514244 9 6 0 -1.302870 1.356803 0.298157 10 6 0 -1.304093 -1.357732 0.295834 11 6 0 -2.401167 -0.760782 -0.517565 12 1 0 -3.376125 1.128822 -0.084365 13 1 0 -2.354597 1.147234 -1.567458 14 1 0 -3.376361 -1.130440 -0.092833 15 1 0 -2.349448 -1.141205 -1.572317 16 6 0 -0.845682 0.697263 1.436630 17 6 0 -0.846595 -0.699994 1.435652 18 1 0 -1.154966 -2.444864 0.190058 19 1 0 -1.152175 2.443783 0.193695 20 1 0 -0.350091 -1.256570 2.245068 21 1 0 -0.348009 1.252211 2.246388 22 1 0 -0.143334 1.348234 -1.802561 23 1 0 -0.141230 -1.349755 -1.802583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577528 0.8581219 0.6509753 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 468.6235565261 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000192 0.000010 -0.000062 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515044962136E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011290 0.000025060 0.000018411 2 6 0.000002918 -0.000014230 0.000020028 3 6 0.000019687 0.000004440 -0.000018512 4 6 -0.000007264 0.000002345 -0.000015092 5 8 0.000009498 0.000003887 -0.000002199 6 8 0.000000485 -0.000003932 -0.000006184 7 8 -0.000010737 -0.000015300 -0.000002758 8 6 -0.000003790 0.000021977 0.000021741 9 6 -0.000114869 0.000127613 0.000036965 10 6 0.000053443 -0.000204092 0.000125652 11 6 -0.000007133 0.000000998 0.000008558 12 1 0.000000177 -0.000000299 0.000001796 13 1 -0.000000793 0.000011137 0.000009870 14 1 -0.000016682 -0.000004957 -0.000003396 15 1 -0.000023840 0.000000918 -0.000021377 16 6 0.000096123 -0.000104665 -0.000091938 17 6 -0.000003644 0.000134184 -0.000147131 18 1 0.000007722 -0.000014652 0.000036076 19 1 -0.000010988 0.000026369 0.000020936 20 1 -0.000010125 0.000027573 -0.000008239 21 1 0.000006080 -0.000021138 -0.000002210 22 1 0.000001670 -0.000002607 0.000003777 23 1 0.000000773 -0.000000631 0.000015225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204092 RMS 0.000049620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218599 RMS 0.000024326 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 15 16 17 24 25 26 27 28 30 31 32 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05008 0.00052 0.00276 0.00714 0.01097 Eigenvalues --- 0.01288 0.01552 0.01881 0.02031 0.02230 Eigenvalues --- 0.02867 0.03012 0.03206 0.03357 0.03472 Eigenvalues --- 0.03824 0.03957 0.04126 0.04369 0.05193 Eigenvalues --- 0.05317 0.05362 0.06248 0.06677 0.06988 Eigenvalues --- 0.07385 0.07399 0.08415 0.08596 0.08849 Eigenvalues --- 0.10257 0.10685 0.12341 0.13713 0.15684 Eigenvalues --- 0.15829 0.17965 0.21980 0.24973 0.25221 Eigenvalues --- 0.26295 0.28426 0.28855 0.29415 0.30559 Eigenvalues --- 0.31270 0.31319 0.31441 0.31532 0.32697 Eigenvalues --- 0.32723 0.33041 0.33429 0.34054 0.34102 Eigenvalues --- 0.36352 0.39177 0.39908 0.42908 0.53013 Eigenvalues --- 0.59584 0.96255 1.024451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D13 D16 D19 1 0.53588 0.52997 0.14602 0.13426 -0.12824 D86 D85 D37 D77 D71 1 0.12734 0.12693 -0.12044 -0.11938 -0.11705 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00636 0.01707 0.00001 -0.05008 2 R2 -0.00213 0.00953 0.00001 0.00052 3 R3 0.00047 -0.00205 0.00001 0.00276 4 R4 0.05639 -0.11124 -0.00002 0.00714 5 R5 -0.33140 0.53588 -0.00002 0.01097 6 R6 0.14521 0.07890 0.00001 0.01288 7 R7 0.00215 -0.00534 0.00000 0.01552 8 R8 0.00544 0.01860 0.00000 0.01881 9 R9 -0.37441 0.52997 0.00000 0.02031 10 R10 0.01087 -0.00484 0.00000 0.02230 11 R11 -0.00274 0.00802 0.00000 0.02867 12 R12 0.00047 -0.00122 -0.00001 0.03012 13 R13 0.02082 -0.00173 0.00001 0.03206 14 R14 0.00680 0.00158 0.00000 0.03357 15 R15 -0.00246 0.00260 0.00001 0.03472 16 R16 -0.00131 -0.00040 0.00000 0.03824 17 R17 0.04933 -0.10681 0.00001 0.03957 18 R18 0.00620 -0.00224 0.00000 0.04126 19 R19 0.01963 -0.01147 0.00000 0.04369 20 R20 0.04890 -0.09546 0.00000 0.05193 21 R21 0.00619 -0.00152 0.00000 0.05317 22 R22 -0.00198 0.00162 0.00001 0.05362 23 R23 0.00845 0.00271 0.00001 0.06248 24 R24 0.16652 -0.02088 -0.00001 0.06677 25 R25 -0.03039 0.10830 0.00000 0.06988 26 R26 -0.00237 0.00015 -0.00002 0.07385 27 R27 -0.00236 0.00069 0.00000 0.07399 28 A1 0.00716 -0.01102 0.00002 0.08415 29 A2 -0.00492 0.00721 0.00001 0.08596 30 A3 -0.00228 0.00386 0.00001 0.08849 31 A4 -0.01152 0.01808 0.00001 0.10257 32 A5 0.09755 -0.00771 0.00000 0.10685 33 A6 0.07070 -0.04782 0.00000 0.12341 34 A7 -0.01723 0.00575 -0.00002 0.13713 35 A8 0.02064 -0.02582 -0.00003 0.15684 36 A9 0.01503 0.00093 0.00000 0.15829 37 A10 -0.05430 0.03926 -0.00005 0.17965 38 A11 0.05199 -0.08768 0.00003 0.21980 39 A12 -0.00815 0.01706 0.00000 0.24973 40 A13 0.00360 -0.00552 -0.00002 0.25221 41 A14 -0.04782 0.03657 0.00002 0.26295 42 A15 0.10139 -0.02032 0.00001 0.28426 43 A16 -0.02378 0.01463 0.00000 0.28855 44 A17 0.05771 -0.10464 0.00001 0.29415 45 A18 0.00566 -0.01066 0.00001 0.30559 46 A19 -0.00412 0.00586 -0.00001 0.31270 47 A20 -0.00158 0.00516 -0.00001 0.31319 48 A21 0.00691 -0.01305 0.00001 0.31441 49 A22 -0.00803 0.01739 0.00001 0.31532 50 A23 0.00339 -0.01259 0.00003 0.32697 51 A24 -0.00293 0.00826 0.00000 0.32723 52 A25 -0.00060 -0.01691 0.00000 0.33041 53 A26 0.00440 0.00413 0.00001 0.33429 54 A27 0.00457 -0.00225 0.00002 0.34054 55 A28 0.06266 -0.08172 0.00000 0.34102 56 A29 0.05583 -0.01560 -0.00004 0.36352 57 A30 0.02208 -0.03385 0.00010 0.39177 58 A31 -0.03939 0.02795 -0.00028 0.39908 59 A32 0.00003 0.00638 -0.00004 0.42908 60 A33 -0.01540 0.01617 -0.00001 0.53013 61 A34 0.07605 -0.07440 -0.00003 0.59584 62 A35 0.03621 -0.02011 0.00000 0.96255 63 A36 0.03693 -0.04747 -0.00001 1.02445 64 A37 -0.03866 0.02833 0.000001000.00000 65 A38 -0.00327 0.00417 0.000001000.00000 66 A39 -0.01574 0.02207 0.000001000.00000 67 A40 -0.02493 0.01835 0.000001000.00000 68 A41 0.00075 -0.01750 0.000001000.00000 69 A42 0.01692 0.00706 0.000001000.00000 70 A43 0.01029 -0.01862 0.000001000.00000 71 A44 0.00196 0.00261 0.000001000.00000 72 A45 -0.00400 0.00654 0.000001000.00000 73 A46 -0.11164 0.09848 0.000001000.00000 74 A47 -0.10532 0.07678 0.000001000.00000 75 A48 -0.01677 0.01480 0.000001000.00000 76 A49 -0.00554 0.01306 0.000001000.00000 77 A50 0.02487 -0.02792 0.000001000.00000 78 A51 -0.01701 0.01793 0.000001000.00000 79 A52 -0.00484 0.01393 0.000001000.00000 80 A53 0.02457 -0.03146 0.000001000.00000 81 D1 -0.00218 -0.02470 0.000001000.00000 82 D2 -0.06024 0.00090 0.000001000.00000 83 D3 -0.16978 0.03002 0.000001000.00000 84 D4 -0.17679 0.10790 0.000001000.00000 85 D5 0.00282 -0.03128 0.000001000.00000 86 D6 -0.05524 -0.00568 0.000001000.00000 87 D7 -0.16477 0.02344 0.000001000.00000 88 D8 -0.17178 0.10132 0.000001000.00000 89 D9 0.00461 0.03803 0.000001000.00000 90 D10 0.00062 0.04328 0.000001000.00000 91 D11 -0.00107 0.00214 0.000001000.00000 92 D12 -0.11348 0.02013 0.000001000.00000 93 D13 -0.17028 0.14602 0.000001000.00000 94 D14 0.11263 -0.00962 0.000001000.00000 95 D15 0.00023 0.00837 0.000001000.00000 96 D16 -0.05658 0.13426 0.000001000.00000 97 D17 0.11673 -0.05133 0.000001000.00000 98 D18 -0.05248 0.09255 0.000001000.00000 99 D19 0.17264 -0.12824 0.000001000.00000 100 D20 0.06023 -0.11025 0.000001000.00000 101 D21 0.00343 0.01564 0.000001000.00000 102 D22 0.02072 0.01845 0.000001000.00000 103 D23 0.03976 0.00693 0.000001000.00000 104 D24 0.03903 -0.00037 0.000001000.00000 105 D25 -0.01321 0.00996 0.000001000.00000 106 D26 0.00583 -0.00156 0.000001000.00000 107 D27 0.00510 -0.00886 0.000001000.00000 108 D28 0.02069 0.00688 0.000001000.00000 109 D29 0.03973 -0.00464 0.000001000.00000 110 D30 0.03900 -0.01194 0.000001000.00000 111 D31 0.17651 -0.03072 0.000001000.00000 112 D32 0.02260 0.01673 0.000001000.00000 113 D33 0.00399 0.02108 0.000001000.00000 114 D34 -0.00145 0.06888 0.000001000.00000 115 D35 0.04602 0.01226 0.000001000.00000 116 D36 0.04057 0.06006 0.000001000.00000 117 D37 0.17025 -0.12044 0.000001000.00000 118 D38 0.16481 -0.07264 0.000001000.00000 119 D39 0.01222 -0.02131 0.000001000.00000 120 D40 -0.00667 -0.01087 0.000001000.00000 121 D41 -0.00427 -0.00553 0.000001000.00000 122 D42 -0.02159 -0.02992 0.000001000.00000 123 D43 -0.04048 -0.01948 0.000001000.00000 124 D44 -0.03807 -0.01415 0.000001000.00000 125 D45 -0.01616 -0.02333 0.000001000.00000 126 D46 -0.03505 -0.01289 0.000001000.00000 127 D47 -0.03264 -0.00756 0.000001000.00000 128 D48 -0.00528 -0.03670 0.000001000.00000 129 D49 -0.00095 -0.07456 0.000001000.00000 130 D50 -0.00434 0.04759 0.000001000.00000 131 D51 -0.09967 0.10954 0.000001000.00000 132 D52 0.05324 -0.03205 0.000001000.00000 133 D53 -0.00776 0.02845 0.000001000.00000 134 D54 -0.10308 0.09041 0.000001000.00000 135 D55 0.04983 -0.05118 0.000001000.00000 136 D56 -0.00199 0.02311 0.000001000.00000 137 D57 -0.09732 0.08506 0.000001000.00000 138 D58 0.05560 -0.05653 0.000001000.00000 139 D59 -0.04336 0.00240 0.000001000.00000 140 D60 -0.04595 -0.02160 0.000001000.00000 141 D61 -0.04077 -0.01982 0.000001000.00000 142 D62 -0.04204 0.01896 0.000001000.00000 143 D63 -0.04463 -0.00505 0.000001000.00000 144 D64 -0.03944 -0.00326 0.000001000.00000 145 D65 -0.04969 0.02908 0.000001000.00000 146 D66 -0.05228 0.00508 0.000001000.00000 147 D67 -0.04709 0.00686 0.000001000.00000 148 D68 0.03700 -0.01460 0.000001000.00000 149 D69 0.05643 -0.01778 0.000001000.00000 150 D70 0.13568 -0.11387 0.000001000.00000 151 D71 0.15511 -0.11705 0.000001000.00000 152 D72 -0.01978 0.03095 0.000001000.00000 153 D73 -0.00036 0.02777 0.000001000.00000 154 D74 0.08384 -0.05657 0.000001000.00000 155 D75 0.09135 -0.03310 0.000001000.00000 156 D76 0.08935 -0.03188 0.000001000.00000 157 D77 0.16449 -0.11938 0.000001000.00000 158 D78 0.17200 -0.09591 0.000001000.00000 159 D79 0.17000 -0.09470 0.000001000.00000 160 D80 0.00317 0.03499 0.000001000.00000 161 D81 0.01067 0.05846 0.000001000.00000 162 D82 0.00868 0.05968 0.000001000.00000 163 D83 -0.03842 0.03357 0.000001000.00000 164 D84 -0.05896 0.03398 0.000001000.00000 165 D85 -0.14121 0.12693 0.000001000.00000 166 D86 -0.16174 0.12734 0.000001000.00000 167 D87 0.02368 -0.02936 0.000001000.00000 168 D88 0.00314 -0.02895 0.000001000.00000 169 D89 0.00901 -0.04054 0.000001000.00000 170 D90 -0.03986 -0.02321 0.000001000.00000 171 D91 0.02748 -0.07092 0.000001000.00000 172 D92 -0.02139 -0.05359 0.000001000.00000 173 D93 0.01655 -0.05388 0.000001000.00000 174 D94 -0.03232 -0.03655 0.000001000.00000 175 D95 -0.01516 -0.00794 0.000001000.00000 176 D96 0.00235 -0.00380 0.000001000.00000 177 D97 -0.03146 -0.00888 0.000001000.00000 178 D98 -0.01395 -0.00474 0.000001000.00000 RFO step: Lambda0=3.011050076D-09 Lambda=-6.26556378D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00163639 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81428 0.00000 0.00000 -0.00004 -0.00004 2.81424 R2 2.66257 -0.00002 0.00000 -0.00002 -0.00002 2.66254 R3 2.30653 0.00000 0.00000 0.00001 0.00001 2.30654 R4 2.66168 -0.00002 0.00000 -0.00002 -0.00002 2.66166 R5 4.08634 0.00001 0.00000 -0.00010 -0.00010 4.08624 R6 5.13731 0.00001 0.00000 0.00575 0.00575 5.14306 R7 2.06537 -0.00001 0.00000 -0.00003 -0.00003 2.06534 R8 2.81421 -0.00001 0.00000 0.00002 0.00002 2.81424 R9 4.08643 0.00000 0.00000 -0.00003 -0.00003 4.08640 R10 2.06532 0.00000 0.00000 0.00001 0.00001 2.06534 R11 2.66255 -0.00001 0.00000 0.00001 0.00001 2.66256 R12 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R13 2.81671 -0.00003 0.00000 -0.00001 -0.00001 2.81670 R14 2.87794 0.00001 0.00000 0.00005 0.00005 2.87798 R15 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R16 2.12104 0.00001 0.00000 0.00004 0.00004 2.12108 R17 2.63218 0.00017 0.00000 0.00023 0.00023 2.63241 R18 2.08311 0.00003 0.00000 0.00004 0.00004 2.08316 R19 2.81660 0.00006 0.00000 0.00007 0.00007 2.81668 R20 2.63284 -0.00022 0.00000 -0.00025 -0.00025 2.63258 R21 2.08323 -0.00003 0.00000 -0.00005 -0.00005 2.08318 R22 2.12798 0.00002 0.00000 0.00007 0.00007 2.12804 R23 2.12113 0.00000 0.00000 -0.00005 -0.00005 2.12108 R24 4.21402 0.00001 0.00000 0.00406 0.00406 4.21808 R25 2.64044 -0.00001 0.00000 -0.00003 -0.00003 2.64041 R26 2.07986 0.00002 0.00000 0.00003 0.00003 2.07989 R27 2.07994 -0.00002 0.00000 -0.00004 -0.00004 2.07990 A1 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A2 2.35203 0.00000 0.00000 -0.00002 -0.00002 2.35202 A3 2.02839 0.00000 0.00000 0.00002 0.00002 2.02841 A4 1.86743 0.00001 0.00000 0.00004 0.00004 1.86747 A5 1.74639 -0.00002 0.00000 -0.00076 -0.00076 1.74563 A6 2.55135 -0.00001 0.00000 -0.00220 -0.00220 2.54915 A7 2.10311 0.00000 0.00000 0.00020 0.00020 2.10331 A8 1.87730 0.00001 0.00000 0.00029 0.00029 1.87758 A9 1.73158 0.00000 0.00000 0.00196 0.00196 1.73354 A10 2.20187 -0.00001 0.00000 -0.00019 -0.00019 2.20167 A11 1.54650 0.00001 0.00000 0.00030 0.00030 1.54680 A12 1.86753 -0.00001 0.00000 -0.00005 -0.00005 1.86748 A13 1.87784 -0.00001 0.00000 -0.00028 -0.00028 1.87756 A14 2.20165 0.00001 0.00000 0.00007 0.00007 2.20172 A15 1.74487 0.00002 0.00000 0.00099 0.00099 1.74585 A16 2.10347 0.00000 0.00000 -0.00020 -0.00020 2.10326 A17 1.54688 -0.00001 0.00000 -0.00026 -0.00026 1.54662 A18 1.90269 0.00001 0.00000 0.00003 0.00003 1.90272 A19 2.35203 0.00000 0.00000 0.00002 0.00002 2.35205 A20 2.02843 -0.00001 0.00000 -0.00004 -0.00004 2.02838 A21 1.88435 -0.00001 0.00000 -0.00002 -0.00002 1.88433 A22 1.98202 -0.00003 0.00000 0.00000 0.00000 1.98202 A23 1.87540 0.00001 0.00000 0.00010 0.00010 1.87550 A24 1.92135 0.00000 0.00000 -0.00008 -0.00008 1.92127 A25 1.90383 0.00000 0.00000 -0.00005 -0.00005 1.90378 A26 1.91879 0.00002 0.00000 0.00008 0.00008 1.91887 A27 1.85775 0.00000 0.00000 -0.00006 -0.00006 1.85769 A28 1.65535 0.00002 0.00000 -0.00024 -0.00024 1.65511 A29 1.68890 -0.00003 0.00000 -0.00033 -0.00033 1.68857 A30 1.71108 0.00000 0.00000 0.00006 0.00006 1.71113 A31 2.09280 -0.00002 0.00000 0.00030 0.00030 2.09310 A32 2.02924 -0.00001 0.00000 -0.00017 -0.00017 2.02906 A33 2.09381 0.00003 0.00000 0.00007 0.00007 2.09389 A34 1.65471 -0.00001 0.00000 0.00057 0.00057 1.65528 A35 1.68843 0.00002 0.00000 0.00025 0.00025 1.68868 A36 1.71150 0.00000 0.00000 -0.00049 -0.00049 1.71101 A37 2.09334 0.00002 0.00000 -0.00039 -0.00039 2.09295 A38 2.02881 0.00001 0.00000 0.00027 0.00027 2.02908 A39 2.09397 -0.00003 0.00000 -0.00001 -0.00001 2.09396 A40 1.98201 0.00002 0.00000 -0.00004 -0.00004 1.98197 A41 1.90389 0.00000 0.00000 -0.00012 -0.00012 1.90377 A42 1.91877 -0.00001 0.00000 0.00014 0.00014 1.91892 A43 1.87561 0.00000 0.00000 -0.00018 -0.00017 1.87544 A44 1.92107 0.00000 0.00000 0.00023 0.00022 1.92130 A45 1.85779 0.00000 0.00000 -0.00004 -0.00004 1.85775 A46 1.37077 0.00000 0.00000 -0.00194 -0.00194 1.36883 A47 1.74605 0.00000 0.00000 -0.00195 -0.00195 1.74410 A48 2.06317 -0.00001 0.00000 0.00010 0.00010 2.06327 A49 2.10716 0.00002 0.00000 -0.00002 -0.00002 2.10714 A50 2.10021 -0.00001 0.00000 -0.00007 -0.00007 2.10014 A51 2.06335 0.00002 0.00000 -0.00010 -0.00010 2.06325 A52 2.10718 -0.00003 0.00000 0.00001 0.00001 2.10719 A53 2.10002 0.00001 0.00000 0.00009 0.00009 2.10011 D1 0.00563 0.00000 0.00000 0.00012 0.00012 0.00575 D2 -1.94920 0.00000 0.00000 0.00010 0.00010 -1.94910 D3 -2.42395 0.00000 0.00000 -0.00070 -0.00070 -2.42465 D4 2.68725 0.00000 0.00000 0.00016 0.00016 2.68741 D5 -3.12532 0.00000 0.00000 -0.00030 -0.00030 -3.12562 D6 1.20304 -0.00001 0.00000 -0.00032 -0.00032 1.20272 D7 0.72829 -0.00001 0.00000 -0.00112 -0.00112 0.72717 D8 -0.44370 -0.00001 0.00000 -0.00026 -0.00026 -0.44396 D9 -0.00948 0.00000 0.00000 0.00024 0.00024 -0.00925 D10 3.12369 0.00001 0.00000 0.00057 0.00057 3.12425 D11 0.00031 0.00000 0.00000 -0.00040 -0.00040 -0.00010 D12 -1.86152 -0.00002 0.00000 -0.00138 -0.00138 -1.86290 D13 2.64897 0.00000 0.00000 -0.00084 -0.00084 2.64812 D14 1.86359 -0.00002 0.00000 -0.00113 -0.00113 1.86246 D15 0.00176 -0.00003 0.00000 -0.00210 -0.00210 -0.00034 D16 -1.77094 -0.00001 0.00000 -0.00156 -0.00156 -1.77250 D17 2.76462 -0.00001 0.00000 -0.00145 -0.00145 2.76317 D18 -0.86990 0.00000 0.00000 -0.00189 -0.00189 -0.87179 D19 -2.64775 0.00000 0.00000 -0.00059 -0.00059 -2.64834 D20 1.77361 -0.00001 0.00000 -0.00157 -0.00157 1.77204 D21 0.00091 0.00000 0.00000 -0.00103 -0.00103 -0.00011 D22 3.05272 0.00000 0.00000 0.00126 0.00126 3.05398 D23 0.94176 -0.00002 0.00000 0.00151 0.00151 0.94327 D24 -1.18160 0.00001 0.00000 0.00157 0.00157 -1.18002 D25 1.10557 0.00000 0.00000 0.00143 0.00143 1.10701 D26 -1.00539 -0.00002 0.00000 0.00168 0.00168 -1.00370 D27 -3.12874 0.00001 0.00000 0.00175 0.00175 -3.12700 D28 -1.12298 0.00001 0.00000 0.00147 0.00147 -1.12152 D29 3.04925 -0.00002 0.00000 0.00171 0.00171 3.05096 D30 0.92589 0.00001 0.00000 0.00178 0.00178 0.92767 D31 1.20836 0.00000 0.00000 0.00292 0.00292 1.21128 D32 -1.24783 0.00000 0.00000 0.00239 0.00239 -1.24543 D33 -0.00615 0.00000 0.00000 0.00057 0.00057 -0.00558 D34 3.12530 0.00000 0.00000 0.00056 0.00056 3.12585 D35 1.94869 0.00000 0.00000 0.00064 0.00064 1.94933 D36 -1.20305 0.00000 0.00000 0.00063 0.00063 -1.20242 D37 -2.68814 0.00000 0.00000 0.00088 0.00088 -2.68726 D38 0.44330 0.00000 0.00000 0.00087 0.00087 0.44418 D39 -1.10799 -0.00001 0.00000 0.00152 0.00152 -1.10648 D40 1.00262 -0.00003 0.00000 0.00172 0.00172 1.00434 D41 3.12583 0.00000 0.00000 0.00173 0.00173 3.12756 D42 -3.05479 0.00000 0.00000 0.00125 0.00125 -3.05354 D43 -0.94418 -0.00002 0.00000 0.00146 0.00146 -0.94272 D44 1.17903 0.00000 0.00000 0.00147 0.00147 1.18050 D45 1.12059 0.00000 0.00000 0.00143 0.00143 1.12202 D46 -3.05199 -0.00002 0.00000 0.00164 0.00164 -3.05035 D47 -0.92878 0.00001 0.00000 0.00165 0.00165 -0.92713 D48 0.00968 0.00000 0.00000 -0.00049 -0.00049 0.00919 D49 -3.12389 0.00000 0.00000 -0.00048 -0.00048 -3.12437 D50 1.19238 0.00000 0.00000 0.00242 0.00242 1.19480 D51 -0.56466 0.00003 0.00000 0.00289 0.00290 -0.56177 D52 2.96281 0.00001 0.00000 0.00232 0.00232 2.96514 D53 -2.98371 -0.00001 0.00000 0.00243 0.00243 -2.98128 D54 1.54243 0.00002 0.00000 0.00290 0.00290 1.54533 D55 -1.21328 0.00000 0.00000 0.00233 0.00233 -1.21095 D56 -0.96747 -0.00001 0.00000 0.00238 0.00238 -0.96509 D57 -2.72451 0.00002 0.00000 0.00285 0.00285 -2.72166 D58 0.80296 0.00000 0.00000 0.00228 0.00228 0.80524 D59 0.00330 0.00000 0.00000 -0.00390 -0.00390 -0.00060 D60 2.09462 0.00001 0.00000 -0.00424 -0.00424 2.09038 D61 -2.15756 0.00000 0.00000 -0.00428 -0.00428 -2.16184 D62 -2.08771 0.00001 0.00000 -0.00400 -0.00400 -2.09171 D63 0.00361 0.00001 0.00000 -0.00433 -0.00433 -0.00072 D64 2.03461 0.00000 0.00000 -0.00437 -0.00437 2.03024 D65 2.16454 0.00000 0.00000 -0.00394 -0.00394 2.16060 D66 -2.02732 0.00000 0.00000 -0.00428 -0.00428 -2.03160 D67 0.00368 0.00000 0.00000 -0.00432 -0.00432 -0.00064 D68 -1.14983 0.00000 0.00000 0.00000 0.00000 -1.14983 D69 1.82214 -0.00001 0.00000 0.00004 0.00004 1.82218 D70 0.58811 0.00000 0.00000 -0.00042 -0.00042 0.58769 D71 -2.72311 0.00000 0.00000 -0.00038 -0.00038 -2.72349 D72 -2.95368 0.00001 0.00000 0.00012 0.00012 -2.95355 D73 0.01830 0.00001 0.00000 0.00016 0.00016 0.01845 D74 -1.19670 0.00000 0.00000 0.00258 0.00258 -1.19412 D75 2.97918 0.00000 0.00000 0.00288 0.00288 2.98206 D76 0.96291 0.00000 0.00000 0.00291 0.00291 0.96582 D77 0.55951 0.00002 0.00000 0.00314 0.00314 0.56265 D78 -1.54780 0.00002 0.00000 0.00344 0.00344 -1.54436 D79 2.71912 0.00002 0.00000 0.00347 0.00347 2.72259 D80 -2.96719 0.00001 0.00000 0.00278 0.00278 -2.96441 D81 1.20869 0.00001 0.00000 0.00308 0.00308 1.21177 D82 -0.80758 0.00001 0.00000 0.00311 0.00311 -0.80447 D83 1.14983 0.00000 0.00000 0.00005 0.00005 1.14988 D84 -1.82221 0.00000 0.00000 0.00008 0.00008 -1.82214 D85 -0.58718 0.00000 0.00000 -0.00069 -0.00069 -0.58787 D86 2.72396 0.00000 0.00000 -0.00066 -0.00066 2.72329 D87 2.95392 0.00000 0.00000 -0.00038 -0.00038 2.95355 D88 -0.01812 0.00000 0.00000 -0.00035 -0.00035 -0.01847 D89 1.46996 0.00001 0.00000 -0.00087 -0.00087 1.46909 D90 1.60844 0.00001 0.00000 -0.00264 -0.00264 1.60580 D91 -0.72598 0.00000 0.00000 -0.00108 -0.00108 -0.72707 D92 -0.58750 -0.00001 0.00000 -0.00285 -0.00285 -0.59036 D93 -2.75346 0.00000 0.00000 -0.00097 -0.00097 -2.75443 D94 -2.61499 0.00000 0.00000 -0.00274 -0.00274 -2.61772 D95 0.00054 0.00000 0.00000 -0.00063 -0.00063 -0.00008 D96 2.97331 0.00000 0.00000 -0.00066 -0.00066 2.97265 D97 -2.97213 0.00000 0.00000 -0.00067 -0.00067 -2.97280 D98 0.00064 0.00000 0.00000 -0.00070 -0.00070 -0.00006 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008042 0.001800 NO RMS Displacement 0.001637 0.001200 NO Predicted change in Energy=-3.117600D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.899577 0.140843 -0.448008 2 6 0 0.681319 0.994277 -0.520866 3 6 0 0.152212 1.068767 0.782340 4 6 0 1.043290 0.261273 1.660827 5 8 0 2.080766 -0.288170 0.881759 6 8 0 1.066265 -0.002141 2.852410 7 8 0 2.734059 -0.236577 -1.254843 8 6 0 -2.376812 0.674033 -0.160462 9 6 0 -1.632649 -0.150980 0.833151 10 6 0 -0.612467 -0.295042 -1.678232 11 6 0 -1.804726 0.592856 -1.569555 12 1 0 -3.441638 0.307829 -0.173844 13 1 0 -2.413100 1.743930 0.176957 14 1 0 -2.592774 0.186696 -2.263919 15 1 0 -1.553988 1.621976 -1.940880 16 6 0 -1.028747 -1.341435 0.434909 17 6 0 -0.503568 -1.415617 -0.857751 18 1 0 -0.058939 -0.253905 -2.630671 19 1 0 -1.896234 0.005470 1.892038 20 1 0 0.117765 -2.273468 -1.156808 21 1 0 -0.825264 -2.140283 1.164167 22 1 0 -0.432665 1.894953 1.194447 23 1 0 0.580708 1.752255 -1.301792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489231 0.000000 3 C 2.329825 1.408492 0.000000 4 C 2.279235 2.329828 1.489230 0.000000 5 O 1.408958 2.360186 2.360187 1.408968 0.000000 6 O 3.406994 3.538364 2.503503 1.220568 2.234835 7 O 1.220569 2.503491 3.538358 3.407005 2.234843 8 C 4.319083 3.095903 2.727756 3.896737 4.677827 9 C 3.768707 2.915377 2.162428 2.831192 3.716266 10 C 2.830868 2.162343 2.915326 3.768333 3.715792 11 C 3.896671 2.727876 3.096370 4.319318 4.677841 12 H 5.350852 4.194092 3.795928 4.845901 5.653888 13 H 4.643237 3.259503 2.720874 4.043114 4.982068 14 H 4.845705 3.796065 4.194365 5.350715 5.653562 15 H 4.043456 2.721589 3.260841 4.644314 4.982709 16 C 3.398790 3.048505 2.706372 2.892211 3.313324 17 C 2.892328 2.706481 3.048296 3.398229 3.312976 18 H 2.958991 2.560707 3.666427 4.460635 4.112989 19 H 4.461201 3.666555 2.560890 2.959678 4.113808 20 H 3.083204 3.376415 3.864197 3.901355 3.456955 21 H 3.902230 3.864531 3.376279 3.083121 3.457613 22 H 3.348718 2.234832 1.092930 2.250525 3.343820 23 H 2.250558 1.092931 2.234809 3.348748 3.343860 6 7 8 9 10 6 O 0.000000 7 O 4.439147 0.000000 8 C 4.624867 5.305458 0.000000 9 C 3.373973 4.840990 1.490535 0.000000 10 C 4.840522 3.373709 2.521041 2.714512 0.000000 11 C 5.305694 4.624670 1.522963 2.521091 1.490522 12 H 5.438335 6.293184 1.126116 2.120610 3.260497 13 H 4.723642 5.697868 1.122429 2.151832 3.292630 14 H 6.292937 5.438065 2.169947 3.260017 2.120546 15 H 5.699045 4.723581 2.178422 3.293146 2.151837 16 C 3.468011 4.270209 2.496769 1.393010 2.394492 17 C 4.269378 3.468435 2.891694 2.394427 1.393103 18 H 5.603003 3.113526 3.512199 3.805946 1.102372 19 H 3.114285 5.603665 2.211490 1.102359 3.805942 20 H 4.704509 3.317157 3.987905 3.395415 2.172393 21 H 3.316579 4.705793 3.475964 2.172273 3.395502 22 H 2.931654 4.535480 2.665733 2.399237 3.616725 23 H 4.535534 2.931651 3.348450 3.616522 2.399333 11 12 13 14 15 11 C 0.000000 12 H 2.169961 0.000000 13 H 2.178392 1.800927 0.000000 14 H 1.126112 2.259127 2.900886 0.000000 15 H 1.122425 2.900451 2.288706 1.800961 0.000000 16 C 2.891626 2.985413 3.391526 3.473476 3.834325 17 C 2.496726 3.474226 3.834015 2.984878 3.391684 18 H 2.211502 4.218316 4.173271 2.597876 2.495979 19 H 3.512268 2.597608 2.496177 4.217819 4.173905 20 H 3.475938 4.505403 4.931906 3.824281 4.310918 21 H 3.987811 3.824780 4.310792 4.504520 4.932236 22 H 3.349286 3.666756 2.231640 4.420918 3.340981 23 H 2.665745 4.420169 3.339109 3.667104 2.232114 16 17 18 19 20 16 C 0.000000 17 C 1.397242 0.000000 18 H 3.394264 2.165759 0.000000 19 H 2.165620 3.394164 4.888540 0.000000 20 H 2.171806 1.100636 2.506418 4.306415 0.000000 21 H 1.100628 2.171816 4.306562 2.506198 2.508778 22 H 3.377339 3.895692 4.403270 2.489742 4.817376 23 H 3.895817 3.377608 2.489928 4.403072 4.054846 21 22 23 21 H 0.000000 22 H 4.054403 0.000000 23 H 4.817630 2.697869 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 1.467027 -1.139622 -0.243217 2 6 0 0.277317 -0.704303 -1.026095 3 6 0 0.277325 0.704188 -1.026199 4 6 0 1.466961 1.139613 -0.243270 5 8 0 2.154917 0.000020 0.218503 6 8 0 1.949431 2.219583 0.057855 7 8 0 1.949603 -2.219564 0.057837 8 6 0 -2.401730 0.761081 -0.516220 9 6 0 -1.303746 1.357293 0.296587 10 6 0 -1.303234 -1.357219 0.297267 11 6 0 -2.401724 -0.761882 -0.515474 12 1 0 -3.376479 1.129376 -0.089182 13 1 0 -2.352147 1.143414 -1.570360 14 1 0 -3.376161 -1.129750 -0.087371 15 1 0 -2.352808 -1.145291 -1.569250 16 6 0 -0.846318 0.699082 1.435883 17 6 0 -0.845987 -0.698160 1.436259 18 1 0 -1.152896 -2.444231 0.192249 19 1 0 -1.153876 2.444309 0.191094 20 1 0 -0.348747 -1.253582 2.245986 21 1 0 -0.349402 1.255196 2.245324 22 1 0 -0.142161 1.348842 -1.802696 23 1 0 -0.142281 -1.349027 -1.802476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577975 0.8580829 0.6509454 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 468.6211473101 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: "C:\G09W\Scratch\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000263 -0.000005 0.000054 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047899937E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001063 0.000005029 -0.000001504 2 6 -0.000004148 -0.000004721 0.000003985 3 6 0.000000146 0.000002107 0.000003889 4 6 0.000002003 -0.000001441 -0.000002637 5 8 -0.000002027 0.000000055 0.000001175 6 8 -0.000000013 0.000001072 -0.000001583 7 8 -0.000002628 -0.000002780 0.000001642 8 6 -0.000004990 0.000002489 0.000003182 9 6 -0.000017473 0.000038026 0.000007699 10 6 0.000014587 -0.000044059 0.000026375 11 6 0.000003171 -0.000001875 0.000005570 12 1 0.000002043 -0.000002517 -0.000000053 13 1 -0.000003052 0.000002757 0.000001696 14 1 -0.000002707 0.000001994 -0.000004017 15 1 -0.000002381 0.000002212 0.000000230 16 6 0.000019731 -0.000029426 -0.000022395 17 6 0.000001840 0.000032289 -0.000031652 18 1 -0.000003548 -0.000006204 0.000005365 19 1 -0.000002895 0.000004833 0.000005757 20 1 -0.000002447 0.000006167 -0.000002268 21 1 0.000001819 -0.000004957 0.000000130 22 1 0.000001378 0.000001258 -0.000000204 23 1 0.000000531 -0.000002306 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044059 RMS 0.000011417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049208 RMS 0.000005671 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 9 10 11 12 13 14 15 16 17 24 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05269 0.00095 0.00280 0.00799 0.01089 Eigenvalues --- 0.01236 0.01562 0.01876 0.02026 0.02233 Eigenvalues --- 0.02851 0.03005 0.03211 0.03343 0.03477 Eigenvalues --- 0.03802 0.03953 0.04121 0.04335 0.05193 Eigenvalues --- 0.05315 0.05349 0.06223 0.06673 0.06941 Eigenvalues --- 0.07385 0.07396 0.08304 0.08587 0.08843 Eigenvalues --- 0.10260 0.10685 0.12337 0.13714 0.15692 Eigenvalues --- 0.15830 0.18015 0.22009 0.24966 0.25250 Eigenvalues --- 0.26301 0.28441 0.28857 0.29427 0.30564 Eigenvalues --- 0.31271 0.31318 0.31441 0.31538 0.32705 Eigenvalues --- 0.32723 0.33043 0.33447 0.34057 0.34103 Eigenvalues --- 0.36450 0.39224 0.40730 0.43014 0.53097 Eigenvalues --- 0.59948 0.96256 1.025031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R9 D13 D16 D19 1 0.53509 0.53247 0.14747 0.13319 -0.12636 D86 D85 D37 D77 D71 1 0.12606 0.12364 -0.11765 -0.11615 -0.11485 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00635 0.01996 0.00000 -0.05269 2 R2 -0.00211 0.00992 0.00000 0.00095 3 R3 0.00046 -0.00118 0.00000 0.00280 4 R4 0.05642 -0.11453 0.00000 0.00799 5 R5 -0.33177 0.53509 0.00000 0.01089 6 R6 0.14393 0.07802 0.00000 0.01236 7 R7 0.00227 -0.00651 0.00000 0.01562 8 R8 0.00548 0.02059 0.00000 0.01876 9 R9 -0.37470 0.53247 0.00000 0.02026 10 R10 0.01090 -0.00433 0.00000 0.02233 11 R11 -0.00268 0.01033 0.00000 0.02851 12 R12 0.00046 -0.00088 0.00000 0.03005 13 R13 0.02103 -0.00227 0.00000 0.03211 14 R14 0.00684 0.00325 0.00000 0.03343 15 R15 -0.00246 0.00411 0.00000 0.03477 16 R16 -0.00132 -0.00040 0.00000 0.03802 17 R17 0.04941 -0.10009 0.00000 0.03953 18 R18 0.00622 -0.00113 0.00000 0.04121 19 R19 0.01968 -0.00694 0.00000 0.04335 20 R20 0.04902 -0.10528 0.00000 0.05193 21 R21 0.00621 -0.00273 0.00000 0.05315 22 R22 -0.00200 0.00258 0.00000 0.05349 23 R23 0.00868 0.00244 0.00000 0.06223 24 R24 0.16605 -0.02102 0.00000 0.06673 25 R25 -0.03043 0.10815 0.00000 0.06941 26 R26 -0.00238 0.00047 0.00001 0.07385 27 R27 -0.00237 -0.00049 0.00000 0.07396 28 A1 0.00707 -0.01009 0.00000 0.08304 29 A2 -0.00488 0.00680 0.00000 0.08587 30 A3 -0.00223 0.00338 0.00000 0.08843 31 A4 -0.01140 0.01860 0.00000 0.10260 32 A5 0.09764 -0.00992 0.00000 0.10685 33 A6 0.07082 -0.04905 0.00000 0.12337 34 A7 -0.01737 0.00648 -0.00001 0.13714 35 A8 0.02067 -0.02643 0.00000 0.15692 36 A9 0.01485 0.00077 0.00000 0.15830 37 A10 -0.05443 0.03831 -0.00001 0.18015 38 A11 0.05218 -0.08578 0.00001 0.22009 39 A12 -0.00825 0.01668 0.00000 0.24966 40 A13 0.00360 -0.00455 0.00000 0.25250 41 A14 -0.04787 0.03750 0.00000 0.26301 42 A15 0.10146 -0.01809 0.00000 0.28441 43 A16 -0.02383 0.01366 0.00000 0.28857 44 A17 0.05789 -0.10662 0.00000 0.29427 45 A18 0.00567 -0.00931 0.00000 0.30564 46 A19 -0.00414 0.00624 0.00000 0.31271 47 A20 -0.00157 0.00342 0.00000 0.31318 48 A21 0.00695 -0.01540 0.00000 0.31441 49 A22 -0.00802 0.01500 0.00000 0.31538 50 A23 0.00340 -0.01334 0.00001 0.32705 51 A24 -0.00296 0.00963 0.00000 0.32723 52 A25 -0.00061 -0.01723 0.00000 0.33043 53 A26 0.00440 0.00643 0.00000 0.33447 54 A27 0.00459 -0.00244 0.00000 0.34057 55 A28 0.06269 -0.07969 0.00000 0.34103 56 A29 0.05592 -0.01716 -0.00001 0.36450 57 A30 0.02223 -0.03453 0.00001 0.39224 58 A31 -0.03942 0.02622 -0.00007 0.40730 59 A32 0.00005 0.00553 -0.00001 0.43014 60 A33 -0.01541 0.01875 0.00000 0.53097 61 A34 0.07593 -0.07427 0.00000 0.59948 62 A35 0.03631 -0.01649 0.00000 0.96256 63 A36 0.03717 -0.05061 0.00000 1.02503 64 A37 -0.03868 0.02922 0.000001000.00000 65 A38 -0.00335 0.00491 0.000001000.00000 66 A39 -0.01577 0.02024 0.000001000.00000 67 A40 -0.02510 0.01894 0.000001000.00000 68 A41 0.00078 -0.01817 0.000001000.00000 69 A42 0.01703 0.00663 0.000001000.00000 70 A43 0.01038 -0.01778 0.000001000.00000 71 A44 0.00194 0.00152 0.000001000.00000 72 A45 -0.00404 0.00734 0.000001000.00000 73 A46 -0.11135 0.10004 0.000001000.00000 74 A47 -0.10508 0.07852 0.000001000.00000 75 A48 -0.01681 0.01559 0.000001000.00000 76 A49 -0.00554 0.01439 0.000001000.00000 77 A50 0.02493 -0.02999 0.000001000.00000 78 A51 -0.01703 0.01723 0.000001000.00000 79 A52 -0.00484 0.01321 0.000001000.00000 80 A53 0.02462 -0.03036 0.000001000.00000 81 D1 -0.00217 -0.03158 0.000001000.00000 82 D2 -0.06033 -0.00459 0.000001000.00000 83 D3 -0.16952 0.02486 0.000001000.00000 84 D4 -0.17715 0.10134 0.000001000.00000 85 D5 0.00283 -0.04280 0.000001000.00000 86 D6 -0.05533 -0.01581 0.000001000.00000 87 D7 -0.16452 0.01364 0.000001000.00000 88 D8 -0.17215 0.09013 0.000001000.00000 89 D9 0.00461 0.04627 0.000001000.00000 90 D10 0.00062 0.05518 0.000001000.00000 91 D11 -0.00108 0.00494 0.000001000.00000 92 D12 -0.11352 0.02018 0.000001000.00000 93 D13 -0.17055 0.14747 0.000001000.00000 94 D14 0.11279 -0.00934 0.000001000.00000 95 D15 0.00036 0.00590 0.000001000.00000 96 D16 -0.05668 0.13319 0.000001000.00000 97 D17 0.11697 -0.05011 0.000001000.00000 98 D18 -0.05250 0.09242 0.000001000.00000 99 D19 0.17298 -0.12636 0.000001000.00000 100 D20 0.06054 -0.11111 0.000001000.00000 101 D21 0.00351 0.01617 0.000001000.00000 102 D22 0.02076 0.01940 0.000001000.00000 103 D23 0.03976 0.00639 0.000001000.00000 104 D24 0.03901 0.00083 0.000001000.00000 105 D25 -0.01334 0.01142 0.000001000.00000 106 D26 0.00566 -0.00159 0.000001000.00000 107 D27 0.00491 -0.00715 0.000001000.00000 108 D28 0.02058 0.00882 0.000001000.00000 109 D29 0.03959 -0.00419 0.000001000.00000 110 D30 0.03883 -0.00975 0.000001000.00000 111 D31 0.17614 -0.03174 0.000001000.00000 112 D32 0.02235 0.01721 0.000001000.00000 113 D33 0.00401 0.02323 0.000001000.00000 114 D34 -0.00150 0.06885 0.000001000.00000 115 D35 0.04605 0.01624 0.000001000.00000 116 D36 0.04055 0.06187 0.000001000.00000 117 D37 0.17049 -0.11765 0.000001000.00000 118 D38 0.16499 -0.07203 0.000001000.00000 119 D39 0.01206 -0.02086 0.000001000.00000 120 D40 -0.00689 -0.01203 0.000001000.00000 121 D41 -0.00446 -0.00453 0.000001000.00000 122 D42 -0.02169 -0.03027 0.000001000.00000 123 D43 -0.04064 -0.02144 0.000001000.00000 124 D44 -0.03821 -0.01394 0.000001000.00000 125 D45 -0.01633 -0.02237 0.000001000.00000 126 D46 -0.03528 -0.01354 0.000001000.00000 127 D47 -0.03285 -0.00604 0.000001000.00000 128 D48 -0.00530 -0.04317 0.000001000.00000 129 D49 -0.00092 -0.07931 0.000001000.00000 130 D50 -0.00463 0.04531 0.000001000.00000 131 D51 -0.10012 0.10824 0.000001000.00000 132 D52 0.05314 -0.03417 0.000001000.00000 133 D53 -0.00805 0.02375 0.000001000.00000 134 D54 -0.10354 0.08669 0.000001000.00000 135 D55 0.04971 -0.05572 0.000001000.00000 136 D56 -0.00226 0.01849 0.000001000.00000 137 D57 -0.09775 0.08143 0.000001000.00000 138 D58 0.05550 -0.06099 0.000001000.00000 139 D59 -0.04283 0.00343 0.000001000.00000 140 D60 -0.04538 -0.01959 0.000001000.00000 141 D61 -0.04016 -0.01747 0.000001000.00000 142 D62 -0.04152 0.02271 0.000001000.00000 143 D63 -0.04407 -0.00031 0.000001000.00000 144 D64 -0.03884 0.00181 0.000001000.00000 145 D65 -0.04919 0.03194 0.000001000.00000 146 D66 -0.05174 0.00892 0.000001000.00000 147 D67 -0.04651 0.01104 0.000001000.00000 148 D68 0.03703 -0.01357 0.000001000.00000 149 D69 0.05662 -0.01661 0.000001000.00000 150 D70 0.13584 -0.11181 0.000001000.00000 151 D71 0.15543 -0.11485 0.000001000.00000 152 D72 -0.01999 0.03309 0.000001000.00000 153 D73 -0.00040 0.03004 0.000001000.00000 154 D74 0.08352 -0.05786 0.000001000.00000 155 D75 0.09102 -0.03451 0.000001000.00000 156 D76 0.08903 -0.03414 0.000001000.00000 157 D77 0.16416 -0.11615 0.000001000.00000 158 D78 0.17165 -0.09279 0.000001000.00000 159 D79 0.16966 -0.09242 0.000001000.00000 160 D80 0.00261 0.03709 0.000001000.00000 161 D81 0.01010 0.06044 0.000001000.00000 162 D82 0.00811 0.06081 0.000001000.00000 163 D83 -0.03853 0.03283 0.000001000.00000 164 D84 -0.05924 0.03526 0.000001000.00000 165 D85 -0.14119 0.12364 0.000001000.00000 166 D86 -0.16190 0.12606 0.000001000.00000 167 D87 0.02391 -0.03204 0.000001000.00000 168 D88 0.00320 -0.02962 0.000001000.00000 169 D89 0.00918 -0.03931 0.000001000.00000 170 D90 -0.03942 -0.02269 0.000001000.00000 171 D91 0.02780 -0.06937 0.000001000.00000 172 D92 -0.02080 -0.05275 0.000001000.00000 173 D93 0.01680 -0.05322 0.000001000.00000 174 D94 -0.03180 -0.03660 0.000001000.00000 175 D95 -0.01507 -0.00679 0.000001000.00000 176 D96 0.00261 -0.00483 0.000001000.00000 177 D97 -0.03153 -0.00820 0.000001000.00000 178 D98 -0.01385 -0.00625 0.000001000.00000 RFO step: Lambda0=3.287282252D-11 Lambda=-3.43997681D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034635 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R2 2.66254 0.00000 0.00000 0.00000 0.00000 2.66254 R3 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R4 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R5 4.08624 0.00000 0.00000 0.00002 0.00002 4.08625 R6 5.14306 0.00000 0.00000 -0.00095 -0.00095 5.14211 R7 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R8 2.81424 0.00000 0.00000 -0.00002 -0.00002 2.81422 R9 4.08640 0.00000 0.00000 -0.00002 -0.00002 4.08638 R10 2.06534 0.00000 0.00000 0.00000 0.00000 2.06533 R11 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R12 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R13 2.81670 -0.00001 0.00000 -0.00002 -0.00002 2.81669 R14 2.87798 0.00000 0.00000 0.00001 0.00001 2.87800 R15 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R16 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R17 2.63241 0.00004 0.00000 0.00013 0.00013 2.63254 R18 2.08316 0.00001 0.00000 0.00002 0.00002 2.08318 R19 2.81668 0.00001 0.00000 0.00003 0.00003 2.81671 R20 2.63258 -0.00005 0.00000 -0.00015 -0.00015 2.63243 R21 2.08318 -0.00001 0.00000 -0.00002 -0.00002 2.08316 R22 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R23 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R24 4.21808 0.00000 0.00000 -0.00059 -0.00059 4.21750 R25 2.64041 0.00000 0.00000 0.00000 0.00000 2.64040 R26 2.07989 0.00000 0.00000 0.00001 0.00001 2.07990 R27 2.07990 -0.00001 0.00000 -0.00002 -0.00002 2.07988 A1 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A2 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A3 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02840 A4 1.86747 0.00000 0.00000 0.00000 0.00000 1.86747 A5 1.74563 0.00000 0.00000 0.00015 0.00015 1.74578 A6 2.54915 0.00000 0.00000 0.00043 0.00043 2.54958 A7 2.10331 0.00000 0.00000 -0.00004 -0.00004 2.10327 A8 1.87758 0.00000 0.00000 -0.00003 -0.00003 1.87756 A9 1.73354 0.00000 0.00000 -0.00039 -0.00039 1.73315 A10 2.20167 0.00000 0.00000 0.00002 0.00002 2.20169 A11 1.54680 0.00000 0.00000 -0.00006 -0.00006 1.54674 A12 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A13 1.87756 0.00000 0.00000 0.00003 0.00003 1.87759 A14 2.20172 0.00000 0.00000 -0.00001 -0.00001 2.20171 A15 1.74585 0.00000 0.00000 -0.00016 -0.00016 1.74569 A16 2.10326 0.00000 0.00000 0.00003 0.00003 2.10329 A17 1.54662 0.00000 0.00000 0.00006 0.00006 1.54669 A18 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A19 2.35205 0.00000 0.00000 -0.00001 -0.00001 2.35204 A20 2.02838 0.00000 0.00000 0.00000 0.00000 2.02839 A21 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A22 1.98202 -0.00001 0.00000 -0.00004 -0.00004 1.98198 A23 1.87550 0.00000 0.00000 -0.00005 -0.00005 1.87545 A24 1.92127 0.00000 0.00000 0.00004 0.00004 1.92131 A25 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90378 A26 1.91887 0.00000 0.00000 0.00004 0.00004 1.91891 A27 1.85769 0.00000 0.00000 0.00002 0.00002 1.85771 A28 1.65511 0.00001 0.00000 0.00010 0.00010 1.65521 A29 1.68857 -0.00001 0.00000 0.00003 0.00003 1.68860 A30 1.71113 0.00000 0.00000 -0.00005 -0.00005 1.71108 A31 2.09310 -0.00001 0.00000 -0.00010 -0.00010 2.09300 A32 2.02906 0.00000 0.00000 0.00001 0.00001 2.02907 A33 2.09389 0.00001 0.00000 0.00006 0.00006 2.09394 A34 1.65528 0.00000 0.00000 -0.00010 -0.00010 1.65518 A35 1.68868 0.00000 0.00000 -0.00004 -0.00004 1.68864 A36 1.71101 0.00000 0.00000 0.00008 0.00008 1.71109 A37 2.09295 0.00001 0.00000 0.00010 0.00010 2.09305 A38 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A39 2.09396 -0.00001 0.00000 -0.00006 -0.00006 2.09390 A40 1.98197 0.00000 0.00000 0.00003 0.00003 1.98200 A41 1.90377 0.00000 0.00000 0.00001 0.00001 1.90378 A42 1.91892 0.00000 0.00000 -0.00003 -0.00003 1.91889 A43 1.87544 0.00000 0.00000 0.00004 0.00004 1.87548 A44 1.92130 0.00000 0.00000 -0.00003 -0.00003 1.92127 A45 1.85775 0.00000 0.00000 -0.00003 -0.00003 1.85772 A46 1.36883 0.00000 0.00000 0.00033 0.00033 1.36916 A47 1.74410 0.00000 0.00000 0.00032 0.00032 1.74442 A48 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A49 2.10714 0.00001 0.00000 0.00003 0.00003 2.10717 A50 2.10014 0.00000 0.00000 -0.00002 -0.00002 2.10011 A51 2.06325 0.00001 0.00000 0.00001 0.00001 2.06326 A52 2.10719 -0.00001 0.00000 -0.00004 -0.00004 2.10715 A53 2.10011 0.00000 0.00000 0.00003 0.00003 2.10014 D1 0.00575 0.00000 0.00000 -0.00008 -0.00008 0.00567 D2 -1.94910 0.00000 0.00000 -0.00011 -0.00011 -1.94921 D3 -2.42465 0.00000 0.00000 0.00009 0.00009 -2.42456 D4 2.68741 0.00000 0.00000 -0.00012 -0.00012 2.68729 D5 -3.12562 0.00000 0.00000 -0.00016 -0.00016 -3.12578 D6 1.20272 0.00000 0.00000 -0.00019 -0.00019 1.20253 D7 0.72717 0.00000 0.00000 0.00001 0.00001 0.72718 D8 -0.44396 0.00000 0.00000 -0.00020 -0.00020 -0.44416 D9 -0.00925 0.00000 0.00000 0.00002 0.00002 -0.00922 D10 3.12425 0.00000 0.00000 0.00009 0.00009 3.12434 D11 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D12 -1.86290 0.00000 0.00000 0.00027 0.00027 -1.86263 D13 2.64812 0.00000 0.00000 0.00016 0.00016 2.64829 D14 1.86246 0.00000 0.00000 0.00026 0.00026 1.86272 D15 -0.00034 -0.00001 0.00000 0.00042 0.00042 0.00008 D16 -1.77250 0.00000 0.00000 0.00032 0.00032 -1.77218 D17 2.76317 0.00000 0.00000 0.00030 0.00030 2.76347 D18 -0.87179 0.00000 0.00000 0.00037 0.00037 -0.87143 D19 -2.64834 0.00000 0.00000 0.00016 0.00016 -2.64817 D20 1.77204 0.00000 0.00000 0.00033 0.00033 1.77237 D21 -0.00011 0.00000 0.00000 0.00023 0.00023 0.00011 D22 3.05398 0.00000 0.00000 -0.00028 -0.00028 3.05370 D23 0.94327 -0.00001 0.00000 -0.00035 -0.00035 0.94292 D24 -1.18002 0.00000 0.00000 -0.00030 -0.00030 -1.18032 D25 1.10701 0.00000 0.00000 -0.00033 -0.00033 1.10668 D26 -1.00370 -0.00001 0.00000 -0.00040 -0.00040 -1.00411 D27 -3.12700 0.00000 0.00000 -0.00035 -0.00035 -3.12735 D28 -1.12152 0.00000 0.00000 -0.00032 -0.00032 -1.12183 D29 3.05096 -0.00001 0.00000 -0.00039 -0.00039 3.05057 D30 0.92767 0.00000 0.00000 -0.00034 -0.00034 0.92733 D31 1.21128 0.00000 0.00000 -0.00060 -0.00060 1.21068 D32 -1.24543 0.00000 0.00000 -0.00049 -0.00049 -1.24592 D33 -0.00558 0.00000 0.00000 -0.00009 -0.00009 -0.00567 D34 3.12585 0.00000 0.00000 -0.00011 -0.00011 3.12574 D35 1.94933 0.00000 0.00000 -0.00012 -0.00012 1.94921 D36 -1.20242 0.00000 0.00000 -0.00014 -0.00014 -1.20256 D37 -2.68726 0.00000 0.00000 -0.00014 -0.00014 -2.68740 D38 0.44418 0.00000 0.00000 -0.00016 -0.00016 0.44402 D39 -1.10648 0.00000 0.00000 -0.00033 -0.00033 -1.10681 D40 1.00434 -0.00001 0.00000 -0.00041 -0.00041 1.00393 D41 3.12756 0.00000 0.00000 -0.00036 -0.00036 3.12720 D42 -3.05354 0.00000 0.00000 -0.00028 -0.00028 -3.05381 D43 -0.94272 -0.00001 0.00000 -0.00036 -0.00036 -0.94308 D44 1.18050 0.00000 0.00000 -0.00030 -0.00030 1.18020 D45 1.12202 0.00000 0.00000 -0.00031 -0.00031 1.12171 D46 -3.05035 -0.00001 0.00000 -0.00039 -0.00039 -3.05074 D47 -0.92713 0.00000 0.00000 -0.00033 -0.00033 -0.92746 D48 0.00919 0.00000 0.00000 0.00004 0.00004 0.00922 D49 -3.12437 0.00000 0.00000 0.00006 0.00006 -3.12431 D50 1.19480 0.00000 0.00000 -0.00047 -0.00047 1.19433 D51 -0.56177 0.00000 0.00000 -0.00055 -0.00055 -0.56232 D52 2.96514 0.00000 0.00000 -0.00047 -0.00047 2.96466 D53 -2.98128 0.00000 0.00000 -0.00054 -0.00054 -2.98182 D54 1.54533 0.00000 0.00000 -0.00061 -0.00061 1.54472 D55 -1.21095 0.00000 0.00000 -0.00054 -0.00054 -1.21149 D56 -0.96509 0.00000 0.00000 -0.00052 -0.00052 -0.96561 D57 -2.72166 0.00000 0.00000 -0.00060 -0.00060 -2.72226 D58 0.80524 0.00000 0.00000 -0.00052 -0.00052 0.80472 D59 -0.00060 0.00000 0.00000 0.00077 0.00077 0.00016 D60 2.09038 0.00000 0.00000 0.00085 0.00085 2.09123 D61 -2.16184 0.00000 0.00000 0.00080 0.00080 -2.16103 D62 -2.09171 0.00000 0.00000 0.00086 0.00086 -2.09085 D63 -0.00072 0.00000 0.00000 0.00094 0.00094 0.00022 D64 2.03024 0.00000 0.00000 0.00090 0.00090 2.03114 D65 2.16060 0.00000 0.00000 0.00082 0.00082 2.16142 D66 -2.03160 0.00000 0.00000 0.00090 0.00090 -2.03070 D67 -0.00064 0.00000 0.00000 0.00086 0.00086 0.00022 D68 -1.14983 0.00000 0.00000 -0.00002 -0.00002 -1.14985 D69 1.82218 0.00000 0.00000 0.00001 0.00001 1.82219 D70 0.58769 0.00000 0.00000 0.00009 0.00009 0.58778 D71 -2.72349 0.00000 0.00000 0.00012 0.00012 -2.72336 D72 -2.95355 0.00000 0.00000 0.00000 0.00000 -2.95355 D73 0.01845 0.00000 0.00000 0.00003 0.00003 0.01849 D74 -1.19412 0.00000 0.00000 -0.00047 -0.00047 -1.19459 D75 2.98206 0.00000 0.00000 -0.00053 -0.00053 2.98152 D76 0.96582 0.00000 0.00000 -0.00051 -0.00051 0.96531 D77 0.56265 0.00000 0.00000 -0.00055 -0.00055 0.56210 D78 -1.54436 0.00000 0.00000 -0.00062 -0.00062 -1.54497 D79 2.72259 0.00000 0.00000 -0.00059 -0.00059 2.72200 D80 -2.96441 0.00000 0.00000 -0.00050 -0.00050 -2.96491 D81 1.21177 0.00000 0.00000 -0.00057 -0.00057 1.21120 D82 -0.80447 0.00000 0.00000 -0.00054 -0.00054 -0.80501 D83 1.14988 0.00000 0.00000 -0.00003 -0.00003 1.14986 D84 -1.82214 0.00000 0.00000 -0.00002 -0.00002 -1.82216 D85 -0.58787 0.00000 0.00000 0.00009 0.00009 -0.58778 D86 2.72329 0.00000 0.00000 0.00010 0.00010 2.72339 D87 2.95355 0.00000 0.00000 0.00003 0.00003 2.95357 D88 -0.01847 0.00000 0.00000 0.00003 0.00003 -0.01844 D89 1.46909 0.00000 0.00000 0.00020 0.00020 1.46929 D90 1.60580 0.00000 0.00000 0.00053 0.00053 1.60633 D91 -0.72707 0.00000 0.00000 0.00020 0.00020 -0.72687 D92 -0.59036 0.00000 0.00000 0.00053 0.00053 -0.58982 D93 -2.75443 0.00000 0.00000 0.00018 0.00018 -2.75425 D94 -2.61772 0.00000 0.00000 0.00052 0.00052 -2.61721 D95 -0.00008 0.00000 0.00000 0.00014 0.00014 0.00006 D96 2.97265 0.00000 0.00000 0.00013 0.00013 2.97278 D97 -2.97280 0.00000 0.00000 0.00011 0.00011 -2.97269 D98 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00003 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001560 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-1.718217D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4892 1.4975 1.5112 -DE/DX = 0.0 ! ! R2 R(1,5) 1.409 1.4093 1.3978 -DE/DX = 0.0 ! ! R3 R(1,7) 1.2206 1.2165 1.2198 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4085 1.3486 1.5485 -DE/DX = 0.0 ! ! R5 R(2,10) 2.1623 2.7616 1.5358 -DE/DX = 0.0 ! ! R6 R(2,15) 2.7216 1.8693 2.6931 -DE/DX = 0.0 ! ! R7 R(2,23) 1.0929 1.0905 1.1213 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4892 1.4975 1.5113 -DE/DX = 0.0 ! ! R9 R(3,9) 2.1624 2.9081 1.5357 -DE/DX = 0.0 ! ! R10 R(3,22) 1.0929 1.0905 1.1213 -DE/DX = 0.0 ! ! R11 R(4,5) 1.409 1.4093 1.3978 -DE/DX = 0.0 ! ! R12 R(4,6) 1.2206 1.2165 1.2198 -DE/DX = 0.0 ! ! R13 R(8,9) 1.4905 1.4833 1.537 -DE/DX = 0.0 ! ! R14 R(8,11) 1.523 1.5206 1.5262 -DE/DX = 0.0 ! ! R15 R(8,12) 1.1261 1.126 1.1194 -DE/DX = 0.0 ! ! R16 R(8,13) 1.1224 1.1234 1.1193 -DE/DX = 0.0 ! ! R17 R(9,16) 1.393 1.3427 1.5028 -DE/DX = 0.0 ! ! R18 R(9,19) 1.1024 1.1004 1.1182 -DE/DX = 0.0 ! ! R19 R(10,11) 1.4905 1.4833 1.537 -DE/DX = 0.0 ! ! R20 R(10,17) 1.3931 1.3427 1.5027 -DE/DX = 0.0 ! ! R21 R(10,18) 1.1024 1.1004 1.1182 -DE/DX = 0.0 ! ! R22 R(11,14) 1.1261 1.1234 1.1193 -DE/DX = 0.0 ! ! R23 R(11,15) 1.1224 1.126 1.1194 -DE/DX = 0.0 ! ! R24 R(15,23) 2.2321 1.7517 2.4485 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3972 1.4495 1.344 -DE/DX = 0.0 ! ! R26 R(16,21) 1.1006 1.0997 1.0937 -DE/DX = 0.0 ! ! R27 R(17,20) 1.1006 1.0997 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0181 108.2719 111.0787 -DE/DX = 0.0 ! ! A2 A(2,1,7) 134.7606 134.6943 133.1058 -DE/DX = 0.0 ! ! A3 A(5,1,7) 116.2191 117.0338 115.7999 -DE/DX = 0.0 ! ! A4 A(1,2,3) 106.9984 107.9776 104.0976 -DE/DX = 0.0 ! ! A5 A(1,2,10) 100.0172 69.8055 113.3818 -DE/DX = 0.0 ! ! A6 A(1,2,15) 146.0553 119.5582 157.5043 -DE/DX = 0.0 ! ! A7 A(1,2,23) 120.5109 121.6342 108.7804 -DE/DX = 0.0 ! ! A8 A(3,2,10) 107.5776 101.2577 109.6093 -DE/DX = 0.0 ! ! A9 A(3,2,15) 99.3244 90.0731 98.0964 -DE/DX = 0.0 ! ! A10 A(3,2,23) 126.1466 130.3882 111.3259 -DE/DX = 0.0 ! ! A11 A(10,2,23) 88.6249 95.8363 109.5683 -DE/DX = 0.0 ! ! A12 A(2,3,4) 106.9986 107.9776 104.0987 -DE/DX = 0.0 ! ! A13 A(2,3,9) 107.5762 108.6288 109.6111 -DE/DX = 0.0 ! ! A14 A(2,3,22) 126.1492 130.3882 111.3191 -DE/DX = 0.0 ! ! A15 A(4,3,9) 100.0301 67.9082 113.3698 -DE/DX = 0.0 ! ! A16 A(4,3,22) 120.5081 121.6342 108.7634 -DE/DX = 0.0 ! ! A17 A(9,3,22) 88.615 90.8727 109.5989 -DE/DX = 0.0 ! ! A18 A(3,4,5) 109.0177 108.2719 111.0704 -DE/DX = 0.0 ! ! A19 A(3,4,6) 134.7623 134.6943 133.1226 -DE/DX = 0.0 ! ! A20 A(5,4,6) 116.2178 117.0338 115.7907 -DE/DX = 0.0 ! ! A21 A(1,5,4) 107.9644 107.5011 109.6247 -DE/DX = 0.0 ! ! A22 A(9,8,11) 113.5612 114.612 110.0399 -DE/DX = 0.0 ! ! A23 A(9,8,12) 107.4584 107.669 108.9329 -DE/DX = 0.0 ! ! A24 A(9,8,13) 110.0807 109.366 109.4952 -DE/DX = 0.0 ! ! A25 A(11,8,12) 109.0787 109.3472 110.271 -DE/DX = 0.0 ! ! A26 A(11,8,13) 109.9433 108.865 110.4071 -DE/DX = 0.0 ! ! A27 A(12,8,13) 106.4379 106.6885 107.646 -DE/DX = 0.0 ! ! A28 A(3,9,8) 94.8308 78.4386 106.5764 -DE/DX = 0.0 ! ! A29 A(3,9,16) 96.7478 86.9159 108.6385 -DE/DX = 0.0 ! ! A30 A(3,9,19) 98.0408 106.8082 110.3561 -DE/DX = 0.0 ! ! A31 A(8,9,16) 119.9261 122.5203 107.4041 -DE/DX = 0.0 ! ! A32 A(8,9,19) 116.2568 115.7903 111.3622 -DE/DX = 0.0 ! ! A33 A(16,9,19) 119.9708 121.6595 112.2785 -DE/DX = 0.0 ! ! A34 A(2,10,11) 94.8405 70.3146 106.5528 -DE/DX = 0.0 ! ! A35 A(2,10,17) 96.7543 94.9236 108.6696 -DE/DX = 0.0 ! ! A36 A(2,10,18) 98.0336 102.6773 110.3643 -DE/DX = 0.0 ! ! A37 A(11,10,17) 119.9172 122.5203 107.3986 -DE/DX = 0.0 ! ! A38 A(11,10,18) 116.2579 115.7903 111.363 -DE/DX = 0.0 ! ! A39 A(17,10,18) 119.9749 121.6595 112.2672 -DE/DX = 0.0 ! ! A40 A(8,11,10) 113.5585 114.612 110.0321 -DE/DX = 0.0 ! ! A41 A(8,11,14) 109.0779 108.865 110.2808 -DE/DX = 0.0 ! ! A42 A(8,11,15) 109.9458 109.3472 110.4076 -DE/DX = 0.0 ! ! A43 A(10,11,14) 107.4547 109.366 108.9304 -DE/DX = 0.0 ! ! A44 A(10,11,15) 110.0822 107.669 109.4946 -DE/DX = 0.0 ! ! A45 A(14,11,15) 106.4413 106.6885 107.6469 -DE/DX = 0.0 ! ! A46 A(2,15,11) 78.428 123.1915 66.1308 -DE/DX = 0.0 ! ! A47 A(11,15,23) 99.9293 146.5321 90.7325 -DE/DX = 0.0 ! ! A48 A(9,16,17) 118.2167 120.5155 114.2651 -DE/DX = 0.0 ! ! A49 A(9,16,21) 120.7303 121.9981 119.6865 -DE/DX = 0.0 ! ! A50 A(17,16,21) 120.329 117.4864 126.0472 -DE/DX = 0.0 ! ! A51 A(10,17,16) 118.2155 120.5155 114.2769 -DE/DX = 0.0 ! ! A52 A(10,17,20) 120.7332 121.9981 119.6913 -DE/DX = 0.0 ! ! A53 A(16,17,20) 120.3275 117.4864 126.0312 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.3294 0.0 -1.0177 -DE/DX = 0.0 ! ! D2 D(5,1,2,10) -111.6751 -95.7007 -120.0673 -DE/DX = 0.0 ! ! D3 D(5,1,2,15) -138.9221 -100.694 -171.4054 -DE/DX = 0.0 ! ! D4 D(5,1,2,23) 153.9773 -180.0 117.7624 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -179.0848 180.0 -179.4808 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) 68.9107 84.2993 61.4695 -DE/DX = 0.0 ! ! D7 D(7,1,2,15) 41.6637 79.306 10.1314 -DE/DX = 0.0 ! ! D8 D(7,1,2,23) -25.4369 0.0 -60.7007 -DE/DX = 0.0 ! ! D9 D(2,1,5,4) -0.5298 0.0 1.7451 -DE/DX = 0.0 ! ! D10 D(7,1,5,4) 179.0066 180.0 -179.5011 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.0056 0.0 -0.0288 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -106.7364 -72.0689 -121.6067 -DE/DX = 0.0 ! ! D13 D(1,2,3,22) 151.7264 180.0 116.9739 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) 106.7112 72.2143 121.5617 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -0.0197 0.1454 -0.0162 -DE/DX = 0.0 ! ! D16 D(10,2,3,22) -101.5569 -107.7857 -121.4356 -DE/DX = 0.0 ! ! D17 D(15,2,3,4) 158.318 121.2681 176.2712 -DE/DX = 0.0 ! ! D18 D(15,2,3,22) -49.9501 -58.7319 -66.7261 -DE/DX = 0.0 ! ! D19 D(23,2,3,4) -151.7385 180.0 -117.0541 -DE/DX = 0.0 ! ! D20 D(23,2,3,9) 101.5306 107.9311 121.368 -DE/DX = 0.0 ! ! D21 D(23,2,3,22) -0.0066 0.0 -0.0514 -DE/DX = 0.0 ! ! D22 D(1,2,10,11) 174.9801 170.2952 176.8115 -DE/DX = 0.0 ! ! D23 D(1,2,10,17) 54.0454 47.4573 61.363 -DE/DX = 0.0 ! ! D24 D(1,2,10,18) -67.6104 -76.5539 -62.1453 -DE/DX = 0.0 ! ! D25 D(3,2,10,11) 63.4267 65.1006 60.979 -DE/DX = 0.0 ! ! D26 D(3,2,10,17) -57.5079 -57.7373 -54.4694 -DE/DX = 0.0 ! ! D27 D(3,2,10,18) -179.1637 178.2515 -177.9778 -DE/DX = 0.0 ! ! D28 D(23,2,10,11) -64.2581 -68.0928 -61.4576 -DE/DX = 0.0 ! ! D29 D(23,2,10,17) 174.8072 169.0693 -176.906 -DE/DX = 0.0 ! ! D30 D(23,2,10,18) 53.1515 45.0581 59.5856 -DE/DX = 0.0 ! ! D31 D(1,2,15,11) 69.4012 29.2667 99.3723 -DE/DX = 0.0 ! ! D32 D(3,2,15,11) -71.358 -81.5603 -71.2129 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) -0.3199 0.0 1.0678 -DE/DX = 0.0 ! ! D34 D(2,3,4,6) 179.0981 180.0 179.4988 -DE/DX = 0.0 ! ! D35 D(9,3,4,5) 111.6883 103.3403 120.1139 -DE/DX = 0.0 ! ! D36 D(9,3,4,6) -68.8936 -76.6597 -61.4551 -DE/DX = 0.0 ! ! D37 D(22,3,4,5) -153.9687 180.0 -117.697 -DE/DX = 0.0 ! ! D38 D(22,3,4,6) 25.4494 0.0 60.734 -DE/DX = 0.0 ! ! D39 D(2,3,9,8) -63.3964 -65.7738 -60.9398 -DE/DX = 0.0 ! ! D40 D(2,3,9,16) 57.5444 58.3201 54.5118 -DE/DX = 0.0 ! ! D41 D(2,3,9,19) 179.1959 -179.4841 178.0082 -DE/DX = 0.0 ! ! D42 D(4,3,9,8) -174.9549 -168.1713 -176.7675 -DE/DX = 0.0 ! ! D43 D(4,3,9,16) -54.0141 -44.0774 -61.3159 -DE/DX = 0.0 ! ! D44 D(4,3,9,19) 67.6375 78.1184 62.1805 -DE/DX = 0.0 ! ! D45 D(22,3,9,8) 64.2871 67.7773 61.5093 -DE/DX = 0.0 ! ! D46 D(22,3,9,16) -174.7721 -168.1288 176.961 -DE/DX = 0.0 ! ! D47 D(22,3,9,19) -53.1206 -45.933 -59.5426 -DE/DX = 0.0 ! ! D48 D(3,4,5,1) 0.5263 0.0 -1.7652 -DE/DX = 0.0 ! ! D49 D(6,4,5,1) -179.0132 180.0 179.5066 -DE/DX = 0.0 ! ! D50 D(11,8,9,3) 68.4572 60.6597 61.2097 -DE/DX = 0.0 ! ! D51 D(11,8,9,16) -32.1868 -18.0632 -55.0703 -DE/DX = 0.0 ! ! D52 D(11,8,9,19) 169.8898 163.8956 -178.3833 -DE/DX = 0.0 ! ! D53 D(12,8,9,3) -170.8148 -177.4456 -177.7926 -DE/DX = 0.0 ! ! D54 D(12,8,9,16) 88.5412 103.8315 65.9273 -DE/DX = 0.0 ! ! D55 D(12,8,9,19) -69.3822 -74.2097 -57.3857 -DE/DX = 0.0 ! ! D56 D(13,8,9,3) -55.2958 -61.8875 -60.3151 -DE/DX = 0.0 ! ! D57 D(13,8,9,16) -155.9398 -140.6104 -176.5951 -DE/DX = 0.0 ! ! D58 D(13,8,9,19) 46.1369 41.3484 60.0919 -DE/DX = 0.0 ! ! D59 D(9,8,11,10) -0.0344 24.9653 0.0353 -DE/DX = 0.0 ! ! D60 D(9,8,11,14) 119.7701 147.7831 120.225 -DE/DX = 0.0 ! ! D61 D(9,8,11,15) -123.8641 -96.0104 -120.9385 -DE/DX = 0.0 ! ! D62 D(12,8,11,10) -119.8459 -96.0104 -120.1564 -DE/DX = 0.0 ! ! D63 D(12,8,11,14) -0.0414 26.8074 0.0333 -DE/DX = 0.0 ! ! D64 D(12,8,11,15) 116.3244 143.014 118.8698 -DE/DX = 0.0 ! ! D65 D(13,8,11,10) 123.7933 147.7831 121.0147 -DE/DX = 0.0 ! ! D66 D(13,8,11,14) -116.4022 -89.3991 -118.7956 -DE/DX = 0.0 ! ! D67 D(13,8,11,15) -0.0364 26.8074 0.0409 -DE/DX = 0.0 ! ! D68 D(3,9,16,17) -65.8805 -72.5326 -57.3131 -DE/DX = 0.0 ! ! D69 D(3,9,16,21) 104.4031 107.4138 123.0565 -DE/DX = 0.0 ! ! D70 D(8,9,16,17) 33.6721 1.6613 57.6008 -DE/DX = 0.0 ! ! D71 D(8,9,16,21) -156.0443 -178.3923 -122.0296 -DE/DX = 0.0 ! ! D72 D(19,9,16,17) -169.2262 179.5892 -179.6505 -DE/DX = 0.0 ! ! D73 D(19,9,16,21) 1.0574 -0.4644 0.7191 -DE/DX = 0.0 ! ! D74 D(2,10,11,8) -68.4181 -101.1714 -61.2652 -DE/DX = 0.0 ! ! D75 D(2,10,11,14) 170.8592 136.2814 177.7316 -DE/DX = 0.0 ! ! D76 D(2,10,11,15) 55.3374 20.7233 60.2548 -DE/DX = 0.0 ! ! D77 D(17,10,11,8) 32.2377 -18.0632 55.0364 -DE/DX = 0.0 ! ! D78 D(17,10,11,14) -88.4851 -140.6104 -65.9668 -DE/DX = 0.0 ! ! D79 D(17,10,11,15) 155.9931 103.8315 176.5565 -DE/DX = 0.0 ! ! D80 D(18,10,11,8) -169.8479 163.8956 178.3321 -DE/DX = 0.0 ! ! D81 D(18,10,11,14) 69.4293 41.3484 57.3289 -DE/DX = 0.0 ! ! D82 D(18,10,11,15) -46.0925 -74.2097 -60.1479 -DE/DX = 0.0 ! ! D83 D(2,10,17,16) 65.8834 71.4152 57.2113 -DE/DX = 0.0 ! ! D84 D(2,10,17,20) -104.4009 -108.6384 -123.05 -DE/DX = 0.0 ! ! D85 D(11,10,17,16) -33.6826 1.6613 -57.6878 -DE/DX = 0.0 ! ! D86 D(11,10,17,20) 156.0331 -178.3923 122.0509 -DE/DX = 0.0 ! ! D87 D(18,10,17,16) 169.2258 179.5892 179.5734 -DE/DX = 0.0 ! ! D88 D(18,10,17,20) -1.0585 -0.4644 -0.6878 -DE/DX = 0.0 ! ! D89 D(8,11,15,2) 84.1726 89.079 90.0272 -DE/DX = 0.0 ! ! D90 D(8,11,15,23) 92.0056 127.0396 90.4523 -DE/DX = 0.0 ! ! D91 D(10,11,15,2) -41.6578 -36.0275 -31.2664 -DE/DX = 0.0 ! ! D92 D(10,11,15,23) -33.8249 1.9331 -30.8412 -DE/DX = 0.0 ! ! D93 D(14,11,15,2) -157.8173 -153.3385 -149.5451 -DE/DX = 0.0 ! ! D94 D(14,11,15,23) -149.9844 -115.3779 -149.1199 -DE/DX = 0.0 ! ! D95 D(9,16,17,10) -0.0048 7.4247 0.0637 -DE/DX = 0.0 ! ! D96 D(9,16,17,20) 170.3204 -172.5241 -179.6556 -DE/DX = 0.0 ! ! D97 D(21,16,17,10) -170.3288 -172.5241 179.6666 -DE/DX = 0.0 ! ! D98 D(21,16,17,20) -0.0036 7.5272 -0.0528 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.899577 0.140843 -0.448008 2 6 0 0.681319 0.994277 -0.520866 3 6 0 0.152212 1.068767 0.782340 4 6 0 1.043290 0.261273 1.660827 5 8 0 2.080766 -0.288170 0.881759 6 8 0 1.066265 -0.002141 2.852410 7 8 0 2.734059 -0.236577 -1.254843 8 6 0 -2.376812 0.674033 -0.160462 9 6 0 -1.632649 -0.150980 0.833151 10 6 0 -0.612467 -0.295042 -1.678232 11 6 0 -1.804726 0.592856 -1.569555 12 1 0 -3.441638 0.307829 -0.173844 13 1 0 -2.413100 1.743930 0.176957 14 1 0 -2.592774 0.186696 -2.263919 15 1 0 -1.553988 1.621976 -1.940880 16 6 0 -1.028747 -1.341435 0.434909 17 6 0 -0.503568 -1.415617 -0.857751 18 1 0 -0.058939 -0.253905 -2.630671 19 1 0 -1.896234 0.005470 1.892038 20 1 0 0.117765 -2.273468 -1.156808 21 1 0 -0.825264 -2.140283 1.164167 22 1 0 -0.432665 1.894953 1.194447 23 1 0 0.580708 1.752255 -1.301792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489231 0.000000 3 C 2.329825 1.408492 0.000000 4 C 2.279235 2.329828 1.489230 0.000000 5 O 1.408958 2.360186 2.360187 1.408968 0.000000 6 O 3.406994 3.538364 2.503503 1.220568 2.234835 7 O 1.220569 2.503491 3.538358 3.407005 2.234843 8 C 4.319083 3.095903 2.727756 3.896737 4.677827 9 C 3.768707 2.915377 2.162428 2.831192 3.716266 10 C 2.830868 2.162343 2.915326 3.768333 3.715792 11 C 3.896671 2.727876 3.096370 4.319318 4.677841 12 H 5.350852 4.194092 3.795928 4.845901 5.653888 13 H 4.643237 3.259503 2.720874 4.043114 4.982068 14 H 4.845705 3.796065 4.194365 5.350715 5.653562 15 H 4.043456 2.721589 3.260841 4.644314 4.982709 16 C 3.398790 3.048505 2.706372 2.892211 3.313324 17 C 2.892328 2.706481 3.048296 3.398229 3.312976 18 H 2.958991 2.560707 3.666427 4.460635 4.112989 19 H 4.461201 3.666555 2.560890 2.959678 4.113808 20 H 3.083204 3.376415 3.864197 3.901355 3.456955 21 H 3.902230 3.864531 3.376279 3.083121 3.457613 22 H 3.348718 2.234832 1.092930 2.250525 3.343820 23 H 2.250558 1.092931 2.234809 3.348748 3.343860 6 7 8 9 10 6 O 0.000000 7 O 4.439147 0.000000 8 C 4.624867 5.305458 0.000000 9 C 3.373973 4.840990 1.490535 0.000000 10 C 4.840522 3.373709 2.521041 2.714512 0.000000 11 C 5.305694 4.624670 1.522963 2.521091 1.490522 12 H 5.438335 6.293184 1.126116 2.120610 3.260497 13 H 4.723642 5.697868 1.122429 2.151832 3.292630 14 H 6.292937 5.438065 2.169947 3.260017 2.120546 15 H 5.699045 4.723581 2.178422 3.293146 2.151837 16 C 3.468011 4.270209 2.496769 1.393010 2.394492 17 C 4.269378 3.468435 2.891694 2.394427 1.393103 18 H 5.603003 3.113526 3.512199 3.805946 1.102372 19 H 3.114285 5.603665 2.211490 1.102359 3.805942 20 H 4.704509 3.317157 3.987905 3.395415 2.172393 21 H 3.316579 4.705793 3.475964 2.172273 3.395502 22 H 2.931654 4.535480 2.665733 2.399237 3.616725 23 H 4.535534 2.931651 3.348450 3.616522 2.399333 11 12 13 14 15 11 C 0.000000 12 H 2.169961 0.000000 13 H 2.178392 1.800927 0.000000 14 H 1.126112 2.259127 2.900886 0.000000 15 H 1.122425 2.900451 2.288706 1.800961 0.000000 16 C 2.891626 2.985413 3.391526 3.473476 3.834325 17 C 2.496726 3.474226 3.834015 2.984878 3.391684 18 H 2.211502 4.218316 4.173271 2.597876 2.495979 19 H 3.512268 2.597608 2.496177 4.217819 4.173905 20 H 3.475938 4.505403 4.931906 3.824281 4.310918 21 H 3.987811 3.824780 4.310792 4.504520 4.932236 22 H 3.349286 3.666756 2.231640 4.420918 3.340981 23 H 2.665745 4.420169 3.339109 3.667104 2.232114 16 17 18 19 20 16 C 0.000000 17 C 1.397242 0.000000 18 H 3.394264 2.165759 0.000000 19 H 2.165620 3.394164 4.888540 0.000000 20 H 2.171806 1.100636 2.506418 4.306415 0.000000 21 H 1.100628 2.171816 4.306562 2.506198 2.508778 22 H 3.377339 3.895692 4.403270 2.489742 4.817376 23 H 3.895817 3.377608 2.489928 4.403072 4.054846 21 22 23 21 H 0.000000 22 H 4.054403 0.000000 23 H 4.817630 2.697869 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 1.467027 -1.139622 -0.243217 2 6 0 0.277317 -0.704303 -1.026095 3 6 0 0.277325 0.704188 -1.026199 4 6 0 1.466961 1.139613 -0.243270 5 8 0 2.154917 0.000020 0.218503 6 8 0 1.949431 2.219583 0.057855 7 8 0 1.949603 -2.219564 0.057837 8 6 0 -2.401730 0.761081 -0.516220 9 6 0 -1.303746 1.357293 0.296587 10 6 0 -1.303234 -1.357219 0.297267 11 6 0 -2.401724 -0.761882 -0.515474 12 1 0 -3.376479 1.129376 -0.089182 13 1 0 -2.352147 1.143414 -1.570360 14 1 0 -3.376161 -1.129750 -0.087371 15 1 0 -2.352808 -1.145291 -1.569250 16 6 0 -0.846318 0.699082 1.435883 17 6 0 -0.845987 -0.698160 1.436259 18 1 0 -1.152896 -2.444231 0.192249 19 1 0 -1.153876 2.444309 0.191094 20 1 0 -0.348747 -1.253582 2.245986 21 1 0 -0.349402 1.255196 2.245324 22 1 0 -0.142161 1.348842 -1.802696 23 1 0 -0.142281 -1.349027 -1.802476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577975 0.8580829 0.6509454 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678884 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206878 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.206915 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678883 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.258665 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265260 7 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.265268 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.140038 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.083402 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083438 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.140038 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900620 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 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 C 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 0.909904 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900621 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.909892 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.150351 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.150355 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861269 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.861284 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.847284 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847287 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826733 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826733 Mulliken charges: 1 1 C 0.321116 2 C -0.206878 3 C -0.206915 4 C 0.321117 5 O -0.258665 6 O -0.265260 7 O -0.265268 8 C -0.140038 9 C -0.083402 10 C -0.083438 11 C -0.140038 12 H 0.099380 13 H 0.090096 14 H 0.099379 15 H 0.090108 16 C -0.150351 17 C -0.150355 18 H 0.138731 19 H 0.138716 20 H 0.152716 21 H 0.152713 22 H 0.173267 23 H 0.173267 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321116 2 C -0.033611 3 C -0.033648 4 C 0.321117 5 O -0.258665 6 O -0.265260 7 O -0.265268 8 C 0.049438 9 C 0.055314 10 C 0.055293 11 C 0.049449 16 C 0.002362 17 C 0.002362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0000 Z= -1.9277 Tot= 6.1663 N-N= 4.686211473101D+02 E-N=-8.394457202021D+02 KE=-4.711703683633D+01 1|1| IMPERIAL COLLEGE-CHWS-114|FTS|RAM1|ZDO|C10H10O3|YW10612|24-Feb-20 16|0||# opt=qst2 freq am1 geom=connectivity integral=grid=ultrafine||T itle Card Required||0,1|C,1.8995769682,0.1408431116,-0.4480076071|C,0. 6813191488,0.9942772504,-0.5208655122|C,0.1522116376,1.0687674635,0.78 23401202|C,1.0432897904,0.2612734737,1.6608265028|O,2.0807658003,-0.28 81698161,0.881759414|O,1.0662650786,-0.0021406787,2.8524101392|O,2.734 05915,-0.236577331,-1.2548425403|C,-2.3768122579,0.6740333931,-0.16046 19992|C,-1.6326489187,-0.1509802614,0.8331514521|C,-0.6124671625,-0.29 50424145,-1.6782324547|C,-1.8047256816,0.5928560222,-1.5695550678|H,-3 .4416375503,0.3078287553,-0.1738444601|H,-2.4130995744,1.7439302822,0. 176956529|H,-2.5927741803,0.1866956653,-2.2639193739|H,-1.5539882587,1 .6219755991,-1.9408797173|C,-1.0287471644,-1.3414347408,0.4349089067|C ,-0.5035677276,-1.4156167895,-0.8577510427|H,-0.0589387611,-0.25390489 05,-2.6306708528|H,-1.8962336941,0.0054698675,1.8920381122|H,0.1177654 731,-2.2734680931,-1.1568078036|H,-0.8252636497,-2.1402833194,1.164167 3952|H,-0.4326647746,1.8949530698,1.1944470048|H,0.5807076788,1.752254 5815,-1.3017920348||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515048|R MSD=7.603e-009|RMSF=1.142e-005|Dipole=-2.0871452,0.8522693,-0.8960598| PG=C01 [X(C10H10O3)]||@ IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON Job cpu time: 0 days 0 hours 1 minutes 50.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 24 15:39:35 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "C:\G09W\Scratch\endo ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.8995769682,0.1408431116,-0.4480076071 C,0,0.6813191488,0.9942772504,-0.5208655122 C,0,0.1522116376,1.0687674635,0.7823401202 C,0,1.0432897904,0.2612734737,1.6608265028 O,0,2.0807658003,-0.2881698161,0.881759414 O,0,1.0662650786,-0.0021406787,2.8524101392 O,0,2.73405915,-0.236577331,-1.2548425403 C,0,-2.3768122579,0.6740333931,-0.1604619992 C,0,-1.6326489187,-0.1509802614,0.8331514521 C,0,-0.6124671625,-0.2950424145,-1.6782324547 C,0,-1.8047256816,0.5928560222,-1.5695550678 H,0,-3.4416375503,0.3078287553,-0.1738444601 H,0,-2.4130995744,1.7439302822,0.176956529 H,0,-2.5927741803,0.1866956653,-2.2639193739 H,0,-1.5539882587,1.6219755991,-1.9408797173 C,0,-1.0287471644,-1.3414347408,0.4349089067 C,0,-0.5035677276,-1.4156167895,-0.8577510427 H,0,-0.0589387611,-0.2539048905,-2.6306708528 H,0,-1.8962336941,0.0054698675,1.8920381122 H,0,0.1177654731,-2.2734680931,-1.1568078036 H,0,-0.8252636497,-2.1402833194,1.1641673952 H,0,-0.4326647746,1.8949530698,1.1944470048 H,0,0.5807076788,1.7522545815,-1.3017920348 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4892 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.409 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.2206 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4085 calculate D2E/DX2 analytically ! ! R5 R(2,10) 2.1623 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.7216 calculate D2E/DX2 analytically ! ! R7 R(2,23) 1.0929 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4892 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.1624 calculate D2E/DX2 analytically ! ! R10 R(3,22) 1.0929 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.409 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.2206 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.4905 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.523 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.1261 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.1224 calculate D2E/DX2 analytically ! ! R17 R(9,16) 1.393 calculate D2E/DX2 analytically ! ! R18 R(9,19) 1.1024 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.4905 calculate D2E/DX2 analytically ! ! R20 R(10,17) 1.3931 calculate D2E/DX2 analytically ! ! R21 R(10,18) 1.1024 calculate D2E/DX2 analytically ! ! R22 R(11,14) 1.1261 calculate D2E/DX2 analytically ! ! R23 R(11,15) 1.1224 calculate D2E/DX2 analytically ! ! R24 R(15,23) 2.2321 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3972 calculate D2E/DX2 analytically ! ! R26 R(16,21) 1.1006 calculate D2E/DX2 analytically ! ! R27 R(17,20) 1.1006 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.0181 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 134.7606 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 116.2191 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 106.9984 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 100.0172 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 146.0553 calculate D2E/DX2 analytically ! ! A7 A(1,2,23) 120.5109 calculate D2E/DX2 analytically ! ! A8 A(3,2,10) 107.5776 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 99.3244 calculate D2E/DX2 analytically ! ! A10 A(3,2,23) 126.1466 calculate D2E/DX2 analytically ! ! A11 A(10,2,23) 88.6249 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 106.9986 calculate D2E/DX2 analytically ! ! A13 A(2,3,9) 107.5762 calculate D2E/DX2 analytically ! ! A14 A(2,3,22) 126.1492 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 100.0301 calculate D2E/DX2 analytically ! ! A16 A(4,3,22) 120.5081 calculate D2E/DX2 analytically ! ! A17 A(9,3,22) 88.615 calculate D2E/DX2 analytically ! ! A18 A(3,4,5) 109.0177 calculate D2E/DX2 analytically ! ! A19 A(3,4,6) 134.7623 calculate D2E/DX2 analytically ! ! A20 A(5,4,6) 116.2178 calculate D2E/DX2 analytically ! ! A21 A(1,5,4) 107.9644 calculate D2E/DX2 analytically ! ! A22 A(9,8,11) 113.5612 calculate D2E/DX2 analytically ! ! A23 A(9,8,12) 107.4584 calculate D2E/DX2 analytically ! ! A24 A(9,8,13) 110.0807 calculate D2E/DX2 analytically ! ! A25 A(11,8,12) 109.0787 calculate D2E/DX2 analytically ! ! A26 A(11,8,13) 109.9433 calculate D2E/DX2 analytically ! ! A27 A(12,8,13) 106.4379 calculate D2E/DX2 analytically ! ! A28 A(3,9,8) 94.8308 calculate D2E/DX2 analytically ! ! A29 A(3,9,16) 96.7478 calculate D2E/DX2 analytically ! ! A30 A(3,9,19) 98.0408 calculate D2E/DX2 analytically ! ! A31 A(8,9,16) 119.9261 calculate D2E/DX2 analytically ! ! A32 A(8,9,19) 116.2568 calculate D2E/DX2 analytically ! ! A33 A(16,9,19) 119.9708 calculate D2E/DX2 analytically ! ! A34 A(2,10,11) 94.8405 calculate D2E/DX2 analytically ! ! A35 A(2,10,17) 96.7543 calculate D2E/DX2 analytically ! ! A36 A(2,10,18) 98.0336 calculate D2E/DX2 analytically ! ! A37 A(11,10,17) 119.9172 calculate D2E/DX2 analytically ! ! A38 A(11,10,18) 116.2579 calculate D2E/DX2 analytically ! ! A39 A(17,10,18) 119.9749 calculate D2E/DX2 analytically ! ! A40 A(8,11,10) 113.5585 calculate D2E/DX2 analytically ! ! A41 A(8,11,14) 109.0779 calculate D2E/DX2 analytically ! ! A42 A(8,11,15) 109.9458 calculate D2E/DX2 analytically ! ! A43 A(10,11,14) 107.4547 calculate D2E/DX2 analytically ! ! A44 A(10,11,15) 110.0822 calculate D2E/DX2 analytically ! ! A45 A(14,11,15) 106.4413 calculate D2E/DX2 analytically ! ! A46 A(2,15,11) 78.428 calculate D2E/DX2 analytically ! ! A47 A(11,15,23) 99.9293 calculate D2E/DX2 analytically ! ! A48 A(9,16,17) 118.2167 calculate D2E/DX2 analytically ! ! A49 A(9,16,21) 120.7303 calculate D2E/DX2 analytically ! ! A50 A(17,16,21) 120.329 calculate D2E/DX2 analytically ! ! A51 A(10,17,16) 118.2155 calculate D2E/DX2 analytically ! ! A52 A(10,17,20) 120.7332 calculate D2E/DX2 analytically ! ! A53 A(16,17,20) 120.3275 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.3294 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,10) -111.6751 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,15) -138.9221 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,23) 153.9773 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) -179.0848 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,10) 68.9107 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,15) 41.6637 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,23) -25.4369 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,4) -0.5298 calculate D2E/DX2 analytically ! ! D10 D(7,1,5,4) 179.0066 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -0.0056 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -106.7364 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,22) 151.7264 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,4) 106.7112 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,9) -0.0197 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,22) -101.5569 calculate D2E/DX2 analytically ! ! D17 D(15,2,3,4) 158.318 calculate D2E/DX2 analytically ! ! D18 D(15,2,3,22) -49.9501 calculate D2E/DX2 analytically ! ! D19 D(23,2,3,4) -151.7385 calculate D2E/DX2 analytically ! ! D20 D(23,2,3,9) 101.5306 calculate D2E/DX2 analytically ! ! D21 D(23,2,3,22) -0.0066 calculate D2E/DX2 analytically ! ! D22 D(1,2,10,11) 174.9801 calculate D2E/DX2 analytically ! ! D23 D(1,2,10,17) 54.0454 calculate D2E/DX2 analytically ! ! D24 D(1,2,10,18) -67.6104 calculate D2E/DX2 analytically ! ! D25 D(3,2,10,11) 63.4267 calculate D2E/DX2 analytically ! ! D26 D(3,2,10,17) -57.5079 calculate D2E/DX2 analytically ! ! D27 D(3,2,10,18) -179.1637 calculate D2E/DX2 analytically ! ! D28 D(23,2,10,11) -64.2581 calculate D2E/DX2 analytically ! ! D29 D(23,2,10,17) 174.8072 calculate D2E/DX2 analytically ! ! D30 D(23,2,10,18) 53.1515 calculate D2E/DX2 analytically ! ! D31 D(1,2,15,11) 69.4012 calculate D2E/DX2 analytically ! ! D32 D(3,2,15,11) -71.358 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,5) -0.3199 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,6) 179.0981 calculate D2E/DX2 analytically ! ! D35 D(9,3,4,5) 111.6883 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,6) -68.8936 calculate D2E/DX2 analytically ! ! D37 D(22,3,4,5) -153.9687 calculate D2E/DX2 analytically ! ! D38 D(22,3,4,6) 25.4494 calculate D2E/DX2 analytically ! ! D39 D(2,3,9,8) -63.3964 calculate D2E/DX2 analytically ! ! D40 D(2,3,9,16) 57.5444 calculate D2E/DX2 analytically ! ! D41 D(2,3,9,19) 179.1959 calculate D2E/DX2 analytically ! ! D42 D(4,3,9,8) -174.9549 calculate D2E/DX2 analytically ! ! D43 D(4,3,9,16) -54.0141 calculate D2E/DX2 analytically ! ! D44 D(4,3,9,19) 67.6375 calculate D2E/DX2 analytically ! ! D45 D(22,3,9,8) 64.2871 calculate D2E/DX2 analytically ! ! D46 D(22,3,9,16) -174.7721 calculate D2E/DX2 analytically ! ! D47 D(22,3,9,19) -53.1206 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,1) 0.5263 calculate D2E/DX2 analytically ! ! D49 D(6,4,5,1) -179.0132 calculate D2E/DX2 analytically ! ! D50 D(11,8,9,3) 68.4572 calculate D2E/DX2 analytically ! ! D51 D(11,8,9,16) -32.1868 calculate D2E/DX2 analytically ! ! D52 D(11,8,9,19) 169.8898 calculate D2E/DX2 analytically ! ! D53 D(12,8,9,3) -170.8148 calculate D2E/DX2 analytically ! ! D54 D(12,8,9,16) 88.5412 calculate D2E/DX2 analytically ! ! D55 D(12,8,9,19) -69.3822 calculate D2E/DX2 analytically ! ! D56 D(13,8,9,3) -55.2958 calculate D2E/DX2 analytically ! ! D57 D(13,8,9,16) -155.9398 calculate D2E/DX2 analytically ! ! D58 D(13,8,9,19) 46.1369 calculate D2E/DX2 analytically ! ! D59 D(9,8,11,10) -0.0344 calculate D2E/DX2 analytically ! ! D60 D(9,8,11,14) 119.7701 calculate D2E/DX2 analytically ! ! D61 D(9,8,11,15) -123.8641 calculate D2E/DX2 analytically ! ! D62 D(12,8,11,10) -119.8459 calculate D2E/DX2 analytically ! ! D63 D(12,8,11,14) -0.0414 calculate D2E/DX2 analytically ! ! D64 D(12,8,11,15) 116.3244 calculate D2E/DX2 analytically ! ! D65 D(13,8,11,10) 123.7933 calculate D2E/DX2 analytically ! ! D66 D(13,8,11,14) -116.4022 calculate D2E/DX2 analytically ! ! D67 D(13,8,11,15) -0.0364 calculate D2E/DX2 analytically ! ! D68 D(3,9,16,17) -65.8805 calculate D2E/DX2 analytically ! ! D69 D(3,9,16,21) 104.4031 calculate D2E/DX2 analytically ! ! D70 D(8,9,16,17) 33.6721 calculate D2E/DX2 analytically ! ! D71 D(8,9,16,21) -156.0443 calculate D2E/DX2 analytically ! ! D72 D(19,9,16,17) -169.2262 calculate D2E/DX2 analytically ! ! D73 D(19,9,16,21) 1.0574 calculate D2E/DX2 analytically ! ! D74 D(2,10,11,8) -68.4181 calculate D2E/DX2 analytically ! ! D75 D(2,10,11,14) 170.8592 calculate D2E/DX2 analytically ! ! D76 D(2,10,11,15) 55.3374 calculate D2E/DX2 analytically ! ! D77 D(17,10,11,8) 32.2377 calculate D2E/DX2 analytically ! ! D78 D(17,10,11,14) -88.4851 calculate D2E/DX2 analytically ! ! D79 D(17,10,11,15) 155.9931 calculate D2E/DX2 analytically ! ! D80 D(18,10,11,8) -169.8479 calculate D2E/DX2 analytically ! ! D81 D(18,10,11,14) 69.4293 calculate D2E/DX2 analytically ! ! D82 D(18,10,11,15) -46.0925 calculate D2E/DX2 analytically ! ! D83 D(2,10,17,16) 65.8834 calculate D2E/DX2 analytically ! ! D84 D(2,10,17,20) -104.4009 calculate D2E/DX2 analytically ! ! D85 D(11,10,17,16) -33.6826 calculate D2E/DX2 analytically ! ! D86 D(11,10,17,20) 156.0331 calculate D2E/DX2 analytically ! ! D87 D(18,10,17,16) 169.2258 calculate D2E/DX2 analytically ! ! D88 D(18,10,17,20) -1.0585 calculate D2E/DX2 analytically ! ! D89 D(8,11,15,2) 84.1726 calculate D2E/DX2 analytically ! ! D90 D(8,11,15,23) 92.0056 calculate D2E/DX2 analytically ! ! D91 D(10,11,15,2) -41.6578 calculate D2E/DX2 analytically ! ! D92 D(10,11,15,23) -33.8249 calculate D2E/DX2 analytically ! ! D93 D(14,11,15,2) -157.8173 calculate D2E/DX2 analytically ! ! D94 D(14,11,15,23) -149.9844 calculate D2E/DX2 analytically ! ! D95 D(9,16,17,10) -0.0048 calculate D2E/DX2 analytically ! ! D96 D(9,16,17,20) 170.3204 calculate D2E/DX2 analytically ! ! D97 D(21,16,17,10) -170.3288 calculate D2E/DX2 analytically ! ! D98 D(21,16,17,20) -0.0036 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.899577 0.140843 -0.448008 2 6 0 0.681319 0.994277 -0.520866 3 6 0 0.152212 1.068767 0.782340 4 6 0 1.043290 0.261273 1.660827 5 8 0 2.080766 -0.288170 0.881759 6 8 0 1.066265 -0.002141 2.852410 7 8 0 2.734059 -0.236577 -1.254843 8 6 0 -2.376812 0.674033 -0.160462 9 6 0 -1.632649 -0.150980 0.833151 10 6 0 -0.612467 -0.295042 -1.678232 11 6 0 -1.804726 0.592856 -1.569555 12 1 0 -3.441638 0.307829 -0.173844 13 1 0 -2.413100 1.743930 0.176957 14 1 0 -2.592774 0.186696 -2.263919 15 1 0 -1.553988 1.621976 -1.940880 16 6 0 -1.028747 -1.341435 0.434909 17 6 0 -0.503568 -1.415617 -0.857751 18 1 0 -0.058939 -0.253905 -2.630671 19 1 0 -1.896234 0.005470 1.892038 20 1 0 0.117765 -2.273468 -1.156808 21 1 0 -0.825264 -2.140283 1.164167 22 1 0 -0.432665 1.894953 1.194447 23 1 0 0.580708 1.752255 -1.301792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489231 0.000000 3 C 2.329825 1.408492 0.000000 4 C 2.279235 2.329828 1.489230 0.000000 5 O 1.408958 2.360186 2.360187 1.408968 0.000000 6 O 3.406994 3.538364 2.503503 1.220568 2.234835 7 O 1.220569 2.503491 3.538358 3.407005 2.234843 8 C 4.319083 3.095903 2.727756 3.896737 4.677827 9 C 3.768707 2.915377 2.162428 2.831192 3.716266 10 C 2.830868 2.162343 2.915326 3.768333 3.715792 11 C 3.896671 2.727876 3.096370 4.319318 4.677841 12 H 5.350852 4.194092 3.795928 4.845901 5.653888 13 H 4.643237 3.259503 2.720874 4.043114 4.982068 14 H 4.845705 3.796065 4.194365 5.350715 5.653562 15 H 4.043456 2.721589 3.260841 4.644314 4.982709 16 C 3.398790 3.048505 2.706372 2.892211 3.313324 17 C 2.892328 2.706481 3.048296 3.398229 3.312976 18 H 2.958991 2.560707 3.666427 4.460635 4.112989 19 H 4.461201 3.666555 2.560890 2.959678 4.113808 20 H 3.083204 3.376415 3.864197 3.901355 3.456955 21 H 3.902230 3.864531 3.376279 3.083121 3.457613 22 H 3.348718 2.234832 1.092930 2.250525 3.343820 23 H 2.250558 1.092931 2.234809 3.348748 3.343860 6 7 8 9 10 6 O 0.000000 7 O 4.439147 0.000000 8 C 4.624867 5.305458 0.000000 9 C 3.373973 4.840990 1.490535 0.000000 10 C 4.840522 3.373709 2.521041 2.714512 0.000000 11 C 5.305694 4.624670 1.522963 2.521091 1.490522 12 H 5.438335 6.293184 1.126116 2.120610 3.260497 13 H 4.723642 5.697868 1.122429 2.151832 3.292630 14 H 6.292937 5.438065 2.169947 3.260017 2.120546 15 H 5.699045 4.723581 2.178422 3.293146 2.151837 16 C 3.468011 4.270209 2.496769 1.393010 2.394492 17 C 4.269378 3.468435 2.891694 2.394427 1.393103 18 H 5.603003 3.113526 3.512199 3.805946 1.102372 19 H 3.114285 5.603665 2.211490 1.102359 3.805942 20 H 4.704509 3.317157 3.987905 3.395415 2.172393 21 H 3.316579 4.705793 3.475964 2.172273 3.395502 22 H 2.931654 4.535480 2.665733 2.399237 3.616725 23 H 4.535534 2.931651 3.348450 3.616522 2.399333 11 12 13 14 15 11 C 0.000000 12 H 2.169961 0.000000 13 H 2.178392 1.800927 0.000000 14 H 1.126112 2.259127 2.900886 0.000000 15 H 1.122425 2.900451 2.288706 1.800961 0.000000 16 C 2.891626 2.985413 3.391526 3.473476 3.834325 17 C 2.496726 3.474226 3.834015 2.984878 3.391684 18 H 2.211502 4.218316 4.173271 2.597876 2.495979 19 H 3.512268 2.597608 2.496177 4.217819 4.173905 20 H 3.475938 4.505403 4.931906 3.824281 4.310918 21 H 3.987811 3.824780 4.310792 4.504520 4.932236 22 H 3.349286 3.666756 2.231640 4.420918 3.340981 23 H 2.665745 4.420169 3.339109 3.667104 2.232114 16 17 18 19 20 16 C 0.000000 17 C 1.397242 0.000000 18 H 3.394264 2.165759 0.000000 19 H 2.165620 3.394164 4.888540 0.000000 20 H 2.171806 1.100636 2.506418 4.306415 0.000000 21 H 1.100628 2.171816 4.306562 2.506198 2.508778 22 H 3.377339 3.895692 4.403270 2.489742 4.817376 23 H 3.895817 3.377608 2.489928 4.403072 4.054846 21 22 23 21 H 0.000000 22 H 4.054403 0.000000 23 H 4.817630 2.697869 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 1.467027 -1.139622 -0.243217 2 6 0 0.277317 -0.704303 -1.026095 3 6 0 0.277325 0.704188 -1.026199 4 6 0 1.466961 1.139613 -0.243270 5 8 0 2.154917 0.000020 0.218503 6 8 0 1.949431 2.219583 0.057855 7 8 0 1.949603 -2.219564 0.057837 8 6 0 -2.401730 0.761081 -0.516220 9 6 0 -1.303746 1.357293 0.296587 10 6 0 -1.303234 -1.357219 0.297267 11 6 0 -2.401724 -0.761882 -0.515474 12 1 0 -3.376479 1.129376 -0.089182 13 1 0 -2.352147 1.143414 -1.570360 14 1 0 -3.376161 -1.129750 -0.087371 15 1 0 -2.352808 -1.145291 -1.569250 16 6 0 -0.846318 0.699082 1.435883 17 6 0 -0.845987 -0.698160 1.436259 18 1 0 -1.152896 -2.444231 0.192249 19 1 0 -1.153876 2.444309 0.191094 20 1 0 -0.348747 -1.253582 2.245986 21 1 0 -0.349402 1.255196 2.245324 22 1 0 -0.142161 1.348842 -1.802696 23 1 0 -0.142281 -1.349027 -1.802476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577975 0.8580829 0.6509454 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 468.6211473101 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: "C:\G09W\Scratch\endo ts.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) = -0.515047899925E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678884 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206878 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.206915 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678883 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.258665 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265260 7 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.265268 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.140038 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.083402 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083438 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.140038 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900620 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 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 C 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 0.909904 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900621 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.909892 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.150351 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.150355 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861269 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.861284 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.847284 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847287 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826733 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826733 Mulliken charges: 1 1 C 0.321116 2 C -0.206878 3 C -0.206915 4 C 0.321117 5 O -0.258665 6 O -0.265260 7 O -0.265268 8 C -0.140038 9 C -0.083402 10 C -0.083438 11 C -0.140038 12 H 0.099380 13 H 0.090096 14 H 0.099379 15 H 0.090108 16 C -0.150351 17 C -0.150355 18 H 0.138731 19 H 0.138716 20 H 0.152716 21 H 0.152713 22 H 0.173267 23 H 0.173267 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321116 2 C -0.033611 3 C -0.033648 4 C 0.321117 5 O -0.258665 6 O -0.265260 7 O -0.265268 8 C 0.049438 9 C 0.055314 10 C 0.055293 11 C 0.049449 16 C 0.002362 17 C 0.002362 APT charges: 1 1 C 1.115026 2 C -0.150657 3 C -0.150724 4 C 1.114993 5 O -0.809753 6 O -0.711013 7 O -0.711044 8 C -0.041911 9 C -0.066471 10 C -0.066572 11 C -0.041891 12 H 0.050509 13 H 0.036073 14 H 0.050496 15 H 0.036094 16 C -0.189029 17 C -0.188951 18 H 0.098184 19 H 0.098161 20 H 0.147452 21 H 0.147447 22 H 0.116788 23 H 0.116793 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.115026 2 C -0.033864 3 C -0.033936 4 C 1.114993 5 O -0.809753 6 O -0.711013 7 O -0.711044 8 C 0.044671 9 C 0.031690 10 C 0.031611 11 C 0.044699 16 C -0.041582 17 C -0.041499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0000 Z= -1.9277 Tot= 6.1663 N-N= 4.686211473101D+02 E-N=-8.394457202065D+02 KE=-4.711703683673D+01 Exact polarizability: 98.590 -0.005 121.594 -0.850 -0.001 82.628 Approx polarizability: 66.327 -0.007 116.029 -0.816 -0.001 72.225 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.3971 -1.9193 -0.6484 -0.3455 -0.0104 0.7589 Low frequencies --- 1.6519 62.4244 111.7383 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5152055 23.5752550 8.9856016 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.3971 62.4244 111.7383 Red. masses -- 6.7021 4.3323 6.8013 Frc consts -- 2.5678 0.0099 0.0500 IR Inten -- 71.5780 1.5331 3.4384 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 2 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 3 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 4 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 5 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 6 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.20 0.01 0.15 7 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.20 -0.01 0.15 8 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 9 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 10 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 11 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 12 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 13 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 0.00 0.06 14 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 15 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 16 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 17 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 18 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 19 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 20 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 21 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 22 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 23 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 4 5 6 A A A Frequencies -- 113.6030 166.3841 188.0433 Red. masses -- 7.1835 15.5206 2.2253 Frc consts -- 0.0546 0.2532 0.0464 IR Inten -- 0.2325 0.9928 0.4175 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 2 6 0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 3 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 4 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 0.01 0.03 0.00 5 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 6 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 7 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 8 6 0.02 0.14 0.02 0.01 0.00 0.02 0.13 0.01 -0.12 9 6 0.11 0.07 -0.06 0.02 0.00 -0.01 0.09 -0.05 -0.03 10 6 -0.11 0.07 0.06 0.02 0.00 -0.01 -0.09 -0.05 0.02 11 6 -0.02 0.14 -0.02 0.01 0.00 0.02 -0.13 0.01 0.12 12 1 0.07 0.16 0.12 0.01 0.00 0.04 0.11 0.24 -0.37 13 1 -0.06 0.16 0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 14 1 -0.07 0.16 -0.12 0.01 0.00 0.04 -0.11 0.24 0.37 15 1 0.06 0.16 -0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 16 6 0.07 0.08 -0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 17 6 -0.07 0.08 0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 18 1 -0.24 0.05 0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 19 1 0.24 0.05 -0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 20 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 21 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 22 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 23 1 0.02 -0.26 0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 7 8 9 A A A Frequencies -- 221.7875 241.4401 340.3427 Red. masses -- 4.0734 3.2217 3.0428 Frc consts -- 0.1181 0.1107 0.2077 IR Inten -- 4.6958 0.6169 0.4189 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.05 -0.03 0.05 -0.02 -0.04 0.00 0.06 2 6 0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 0.14 3 6 0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 0.14 4 6 0.05 0.00 0.05 0.03 0.05 0.02 -0.04 0.00 0.06 5 8 0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 -0.03 6 8 0.10 -0.02 0.05 0.05 0.03 0.04 -0.03 0.02 -0.04 7 8 0.10 0.02 0.05 -0.05 0.03 -0.04 -0.03 -0.02 -0.04 8 6 -0.22 0.00 0.07 -0.02 -0.07 0.06 0.07 0.00 -0.11 9 6 -0.10 0.00 -0.09 0.16 -0.08 -0.15 -0.08 0.03 0.07 10 6 -0.10 0.00 -0.09 -0.16 -0.08 0.15 -0.08 -0.03 0.07 11 6 -0.22 0.00 0.07 0.02 -0.07 -0.06 0.07 0.00 -0.11 12 1 -0.15 0.01 0.21 0.08 -0.13 0.35 -0.03 0.00 -0.34 13 1 -0.36 0.00 0.06 -0.28 0.01 0.08 0.28 -0.01 -0.11 14 1 -0.15 -0.01 0.22 -0.09 -0.13 -0.35 -0.03 0.00 -0.33 15 1 -0.36 0.00 0.06 0.28 0.01 -0.08 0.28 0.01 -0.11 16 6 0.09 0.00 -0.17 0.12 -0.02 -0.08 0.15 0.00 -0.05 17 6 0.09 0.00 -0.17 -0.12 -0.02 0.08 0.15 0.00 -0.05 18 1 -0.14 0.00 -0.11 -0.16 -0.08 0.20 -0.21 -0.06 0.15 19 1 -0.14 0.00 -0.11 0.16 -0.08 -0.20 -0.21 0.06 0.15 20 1 0.24 0.00 -0.26 -0.23 0.00 0.17 0.31 0.00 -0.14 21 1 0.24 0.00 -0.26 0.24 0.00 -0.17 0.31 0.00 -0.14 22 1 0.04 -0.01 0.05 0.08 0.06 -0.05 -0.07 0.00 0.13 23 1 0.04 0.01 0.05 -0.08 0.06 0.05 -0.07 0.00 0.13 10 11 12 A A A Frequencies -- 392.2937 447.5247 492.3799 Red. masses -- 10.8453 7.7056 2.1133 Frc consts -- 0.9834 0.9093 0.3019 IR Inten -- 18.4977 0.2210 0.3114 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.01 0.11 -0.13 0.08 0.29 0.00 0.01 0.02 2 6 0.17 0.02 0.10 -0.20 -0.02 0.32 0.00 -0.01 0.02 3 6 0.17 -0.02 0.10 0.20 -0.02 -0.32 0.00 -0.01 -0.02 4 6 0.14 -0.01 0.11 0.13 0.08 -0.29 0.00 0.01 -0.02 5 8 0.25 0.00 0.15 0.00 0.07 0.00 0.00 0.01 0.00 6 8 -0.32 0.28 -0.22 0.03 -0.01 0.16 0.01 0.00 0.02 7 8 -0.32 -0.28 -0.22 -0.03 -0.01 -0.16 -0.01 0.00 -0.02 8 6 -0.05 0.00 0.05 0.00 -0.04 0.03 0.01 0.01 0.01 9 6 0.03 -0.01 -0.06 -0.06 0.00 0.07 0.09 -0.03 -0.06 10 6 0.03 0.01 -0.06 0.06 0.00 -0.07 -0.09 -0.03 0.06 11 6 -0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 0.01 -0.01 12 1 0.01 0.00 0.18 -0.02 -0.08 0.01 0.09 0.01 0.19 13 1 -0.17 0.01 0.05 0.03 -0.01 0.04 -0.14 0.04 0.02 14 1 0.01 0.00 0.18 0.02 -0.08 -0.01 -0.09 0.01 -0.19 15 1 -0.17 -0.01 0.05 -0.03 -0.01 -0.04 0.14 0.04 -0.02 16 6 -0.04 0.00 -0.03 0.03 -0.02 0.00 -0.17 0.01 0.08 17 6 -0.04 0.00 -0.03 -0.03 -0.02 0.00 0.17 0.01 -0.08 18 1 0.10 0.02 -0.12 0.02 -0.02 -0.02 -0.13 -0.03 0.06 19 1 0.10 -0.02 -0.12 -0.02 -0.02 0.02 0.13 -0.03 -0.06 20 1 -0.07 0.00 -0.01 -0.10 -0.06 0.02 0.53 0.06 -0.26 21 1 -0.07 0.00 -0.01 0.10 -0.06 -0.02 -0.53 0.06 0.26 22 1 0.20 0.01 0.11 0.09 -0.18 -0.37 0.03 -0.05 -0.07 23 1 0.20 -0.01 0.11 -0.09 -0.18 0.37 -0.03 -0.05 0.07 13 14 15 A A A Frequencies -- 549.6598 583.2017 600.5836 Red. masses -- 6.4142 5.5391 5.4332 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8654 0.8285 0.7989 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.13 0.04 -0.09 -0.04 0.00 -0.07 0.00 0.08 2 6 0.19 -0.13 0.01 -0.06 0.05 0.02 -0.04 0.01 0.05 3 6 -0.19 -0.13 -0.01 0.06 0.05 -0.02 -0.04 -0.01 0.05 4 6 -0.23 0.13 -0.04 0.09 -0.04 0.00 -0.07 0.00 0.08 5 8 0.00 0.20 0.00 0.00 -0.06 0.00 0.01 0.00 -0.06 6 8 0.19 -0.09 0.09 -0.05 0.03 -0.02 0.02 -0.01 -0.02 7 8 -0.19 -0.09 -0.09 0.05 0.03 0.02 0.02 0.01 -0.02 8 6 -0.06 0.09 -0.06 -0.18 0.20 -0.12 0.15 0.03 0.11 9 6 -0.04 -0.02 -0.04 -0.09 -0.06 -0.12 0.05 0.31 -0.02 10 6 0.04 -0.02 0.04 0.09 -0.06 0.12 0.05 -0.31 -0.02 11 6 0.06 0.09 0.06 0.18 0.20 0.12 0.15 -0.03 0.11 12 1 -0.08 0.10 -0.12 -0.19 0.14 -0.08 0.16 -0.13 0.28 13 1 -0.05 0.05 -0.07 -0.28 0.17 -0.12 -0.11 -0.03 0.08 14 1 0.08 0.10 0.12 0.19 0.14 0.09 0.16 0.13 0.28 15 1 0.05 0.05 0.07 0.28 0.17 0.12 -0.11 0.03 0.08 16 6 -0.01 -0.06 -0.06 -0.10 -0.18 -0.17 -0.11 0.02 -0.19 17 6 0.01 -0.06 0.06 0.10 -0.18 0.17 -0.11 -0.02 -0.19 18 1 -0.03 -0.02 -0.02 -0.06 -0.06 -0.06 0.07 -0.30 0.00 19 1 0.03 -0.02 0.02 0.06 -0.06 0.06 0.07 0.30 0.00 20 1 -0.05 -0.02 0.12 0.09 -0.04 0.26 -0.15 0.19 -0.01 21 1 0.05 -0.02 -0.12 -0.09 -0.04 -0.26 -0.15 -0.19 0.00 22 1 -0.32 -0.33 -0.11 0.12 0.09 -0.01 -0.06 0.00 0.06 23 1 0.32 -0.33 0.11 -0.12 0.09 0.01 -0.06 0.00 0.06 16 17 18 A A A Frequencies -- 677.8551 698.3407 732.3244 Red. masses -- 7.2714 12.1320 5.9006 Frc consts -- 1.9685 3.4859 1.8645 IR Inten -- 6.6274 1.3986 5.9367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.04 0.36 -0.06 -0.39 0.06 -0.09 -0.05 0.31 2 6 0.05 0.03 -0.11 0.11 -0.03 0.04 0.22 0.17 -0.11 3 6 0.05 -0.03 -0.11 0.11 0.03 0.04 -0.22 0.17 0.11 4 6 -0.26 -0.04 0.36 -0.06 0.39 0.06 0.09 -0.05 -0.31 5 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 -0.02 0.00 6 8 0.05 -0.06 -0.09 0.13 0.37 0.06 -0.09 -0.10 0.03 7 8 0.05 0.06 -0.09 0.13 -0.37 0.06 0.09 -0.10 -0.03 8 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 9 6 0.03 -0.11 -0.02 0.00 -0.02 0.00 0.03 0.01 -0.02 10 6 0.03 0.11 -0.02 0.00 0.02 0.00 -0.03 0.01 0.02 11 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 12 1 0.02 0.01 0.04 0.00 0.00 0.00 0.02 0.02 -0.01 13 1 -0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 -0.03 14 1 0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 0.02 0.01 15 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 0.03 16 6 0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 17 6 0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 18 1 0.21 0.15 -0.18 0.00 0.02 -0.02 0.15 0.05 -0.12 19 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 0.05 0.12 20 1 0.02 -0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 0.01 21 1 0.02 0.06 0.00 0.01 0.01 0.00 0.02 0.01 -0.01 22 1 0.31 0.09 -0.15 -0.01 -0.25 -0.13 -0.41 0.19 0.20 23 1 0.31 -0.09 -0.15 -0.01 0.25 -0.13 0.41 0.19 -0.20 19 20 21 A A A Frequencies -- 773.3482 800.3211 801.8267 Red. masses -- 6.3596 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2952 0.9045 62.5843 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.01 0.27 0.24 0.01 -0.02 -0.02 0.01 -0.01 -0.03 3 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 0.01 0.01 -0.03 4 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 5 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.00 6 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 -0.02 9 6 0.02 0.02 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 10 6 -0.02 0.02 0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 11 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 -0.02 12 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 0.03 -0.07 0.12 13 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 -0.12 0.08 0.01 14 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 0.03 0.07 0.12 15 1 0.03 0.00 -0.01 0.35 0.26 -0.02 -0.12 -0.08 0.01 16 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 0.06 -0.01 -0.01 17 6 0.00 -0.03 0.02 0.01 0.01 -0.02 0.06 0.01 -0.01 18 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 -0.39 -0.08 0.27 19 1 -0.13 0.05 0.12 -0.06 0.05 0.03 -0.39 0.08 0.27 20 1 0.04 -0.03 -0.01 -0.12 0.02 0.06 -0.40 -0.06 0.22 21 1 -0.04 -0.03 0.01 -0.12 -0.02 0.06 -0.40 0.06 0.22 22 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 0.08 0.01 -0.06 23 1 -0.19 0.26 0.34 0.23 0.03 -0.19 0.08 -0.01 -0.06 22 23 24 A A A Frequencies -- 879.6798 895.8379 974.0081 Red. masses -- 1.5251 1.1396 1.5958 Frc consts -- 0.6953 0.5388 0.8920 IR Inten -- 1.6594 15.7476 0.1916 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 2 6 0.01 0.04 0.00 0.00 0.02 0.02 0.05 0.00 -0.01 3 6 -0.01 0.04 0.00 0.00 -0.02 0.02 -0.05 0.00 0.01 4 6 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.00 5 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 6 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 -0.07 0.02 0.01 -0.02 0.00 0.01 -0.07 0.03 0.01 9 6 -0.02 -0.08 0.02 0.02 -0.02 -0.01 0.01 -0.08 -0.01 10 6 0.02 -0.08 -0.02 0.02 0.02 -0.01 -0.01 -0.08 0.01 11 6 0.07 0.02 -0.01 -0.02 0.00 0.01 0.07 0.03 -0.01 12 1 -0.15 0.02 -0.20 -0.01 0.11 -0.09 -0.12 0.03 -0.14 13 1 0.12 0.02 0.01 0.06 -0.09 -0.03 0.09 0.07 0.02 14 1 0.15 0.02 0.19 -0.01 -0.11 -0.09 0.12 0.03 0.14 15 1 -0.12 0.02 -0.01 0.06 0.09 -0.03 -0.09 0.07 -0.02 16 6 -0.01 0.04 0.08 0.05 0.01 -0.04 0.10 0.04 0.03 17 6 0.01 0.04 -0.08 0.05 -0.01 -0.04 -0.10 0.04 -0.03 18 1 -0.45 -0.18 0.37 0.21 0.06 -0.19 0.32 -0.01 -0.14 19 1 0.45 -0.18 -0.37 0.21 -0.06 -0.19 -0.32 -0.01 0.14 20 1 -0.17 0.01 0.01 -0.35 -0.05 0.18 0.22 0.05 -0.21 21 1 0.17 0.01 -0.01 -0.35 0.05 0.18 -0.22 0.05 0.21 22 1 0.02 0.06 -0.01 -0.35 0.09 0.31 0.30 -0.15 -0.31 23 1 -0.01 0.06 0.00 -0.35 -0.09 0.31 -0.30 -0.15 0.31 25 26 27 A A A Frequencies -- 980.7609 982.9075 995.1576 Red. masses -- 1.3121 1.4263 1.8997 Frc consts -- 0.7436 0.8119 1.1084 IR Inten -- 1.7849 6.1683 0.0644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 0.01 2 6 0.01 0.00 -0.03 -0.03 0.00 0.02 0.06 0.01 -0.04 3 6 0.01 0.00 -0.03 0.03 0.00 -0.02 -0.06 0.01 0.04 4 6 -0.01 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 5 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 0.01 -0.03 0.03 -0.02 -0.01 0.01 0.00 -0.04 0.08 9 6 0.06 -0.04 -0.05 -0.02 0.02 0.01 0.00 0.12 0.00 10 6 0.06 0.04 -0.05 0.02 0.02 -0.01 0.00 0.12 0.00 11 6 0.01 0.03 0.03 0.02 0.00 -0.01 0.00 -0.04 -0.08 12 1 0.07 0.16 -0.01 -0.04 -0.01 -0.06 -0.11 -0.13 -0.14 13 1 0.05 -0.18 -0.03 0.02 -0.03 0.00 0.24 -0.06 0.08 14 1 0.07 -0.16 -0.01 0.04 -0.01 0.06 0.11 -0.13 0.14 15 1 0.05 0.18 -0.03 -0.02 -0.03 0.00 -0.24 -0.06 -0.08 16 6 -0.05 0.00 0.00 0.11 -0.02 -0.07 -0.04 -0.06 -0.08 17 6 -0.05 0.00 0.00 -0.11 -0.02 0.07 0.04 -0.06 0.08 18 1 -0.38 -0.05 0.23 -0.20 -0.03 0.14 -0.26 0.06 0.14 19 1 -0.38 0.05 0.23 0.19 -0.03 -0.14 0.26 0.06 -0.14 20 1 0.19 0.01 -0.14 0.49 0.03 -0.26 0.10 -0.08 0.02 21 1 0.19 -0.01 -0.15 -0.49 0.03 0.26 -0.10 -0.08 -0.02 22 1 -0.24 0.18 0.27 -0.22 0.11 0.22 0.33 -0.15 -0.31 23 1 -0.24 -0.18 0.27 0.22 0.11 -0.22 -0.34 -0.15 0.31 28 29 30 A A A Frequencies -- 1058.7431 1060.4005 1071.3792 Red. masses -- 2.1778 1.6521 1.9841 Frc consts -- 1.4383 1.0945 1.3418 IR Inten -- 1.7679 2.3228 7.1421 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 2 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 -0.09 3 6 -0.03 0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 0.09 4 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 5 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 6 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 7 8 0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 8 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 0.02 0.00 -0.04 9 6 0.07 0.07 0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 10 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 11 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.03 0.00 0.04 12 1 -0.08 0.17 -0.08 -0.11 0.07 -0.20 0.09 0.00 0.15 13 1 -0.08 0.18 -0.04 0.40 0.13 0.16 -0.11 0.04 -0.02 14 1 -0.08 -0.17 -0.08 0.11 0.08 0.20 -0.09 0.00 -0.15 15 1 -0.08 -0.18 -0.04 -0.40 0.13 -0.16 0.11 0.04 0.02 16 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 17 6 0.01 0.02 0.02 0.05 0.00 0.04 -0.02 0.00 0.00 18 1 0.25 -0.09 0.45 0.21 0.01 -0.08 -0.04 -0.03 0.04 19 1 0.25 0.09 0.45 -0.22 0.01 0.08 0.04 -0.03 -0.04 20 1 0.09 0.16 0.08 0.03 0.20 0.17 0.03 0.02 -0.02 21 1 0.09 -0.16 0.08 -0.03 0.20 -0.18 -0.03 0.02 0.02 22 1 -0.05 0.20 0.11 -0.06 0.19 0.22 0.56 0.30 0.08 23 1 -0.05 -0.20 0.11 0.06 0.19 -0.22 -0.56 0.30 -0.08 31 32 33 A A A Frequencies -- 1094.0653 1099.5465 1099.6996 Red. masses -- 1.6005 2.3288 1.7799 Frc consts -- 1.1287 1.6589 1.2682 IR Inten -- 5.1845 7.7829 13.9646 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 0.01 0.00 2 6 -0.11 -0.03 -0.06 0.12 -0.01 0.10 0.04 0.02 -0.01 3 6 -0.11 0.03 -0.06 0.12 0.01 0.10 -0.04 0.02 0.01 4 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 5 8 0.03 0.00 0.02 -0.16 0.00 -0.10 0.00 -0.06 0.00 6 8 0.02 0.05 0.02 -0.04 -0.06 -0.02 0.00 0.02 0.00 7 8 0.02 -0.05 0.02 -0.04 0.06 -0.02 0.00 0.02 0.00 8 6 0.03 -0.03 0.02 -0.01 0.02 -0.01 0.10 0.01 0.02 9 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 0.03 10 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 -0.03 11 6 0.03 0.03 0.02 -0.01 -0.02 0.00 -0.10 0.01 -0.02 12 1 -0.05 -0.19 -0.01 0.01 0.03 0.03 0.23 0.18 0.22 13 1 0.06 0.05 0.05 0.01 0.03 0.01 0.08 0.25 0.10 14 1 -0.05 0.19 -0.01 0.01 -0.03 0.03 -0.23 0.18 -0.22 15 1 0.06 -0.05 0.05 0.01 -0.03 0.01 -0.08 0.25 -0.10 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 18 1 0.03 0.03 -0.16 0.03 0.00 0.05 -0.05 -0.11 0.16 19 1 0.03 -0.03 -0.16 0.03 0.00 0.05 0.05 -0.11 -0.16 20 1 -0.02 -0.03 -0.01 0.00 0.01 0.01 0.14 0.34 0.19 21 1 -0.02 0.03 -0.01 0.00 -0.01 0.01 -0.14 0.34 -0.19 22 1 0.27 0.55 0.16 0.43 0.42 0.28 0.01 -0.12 -0.14 23 1 0.27 -0.55 0.16 0.43 -0.42 0.28 -0.02 -0.12 0.14 34 35 36 A A A Frequencies -- 1165.4641 1170.7338 1182.0133 Red. masses -- 1.2128 1.1503 1.2224 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6764 1.5627 0.7491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 3 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 9 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 10 6 0.01 0.04 -0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 11 6 0.00 0.00 0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 12 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 13 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 14 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 15 1 0.26 -0.35 0.19 0.05 -0.41 0.09 0.00 -0.11 0.03 16 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 0.01 0.02 0.04 17 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 18 1 0.05 0.03 0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 19 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 20 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 21 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 22 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 23 1 -0.12 0.06 0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 37 38 39 A A A Frequencies -- 1201.5387 1204.1027 1208.9208 Red. masses -- 1.4137 1.1498 3.0655 Frc consts -- 1.2025 0.9822 2.6397 IR Inten -- 1.1216 33.1910 233.9251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 2 6 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.05 0.02 3 6 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.05 -0.02 4 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 5 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 6 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 7 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 8 6 0.02 -0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 9 6 -0.03 -0.08 0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 10 6 -0.03 0.08 0.02 0.01 0.01 0.02 0.02 0.00 0.00 11 6 0.02 0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 12 1 0.13 0.11 0.13 0.01 -0.01 0.00 0.03 0.04 0.01 13 1 0.02 -0.08 -0.01 0.06 0.21 0.06 0.02 0.13 0.04 14 1 0.13 -0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 15 1 0.02 0.08 -0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 16 6 -0.02 -0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 17 6 -0.02 0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 18 1 0.14 0.09 0.15 0.33 0.01 0.46 0.19 0.00 0.31 19 1 0.14 -0.09 0.15 -0.33 0.01 -0.46 -0.19 0.00 -0.31 20 1 0.04 0.56 0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.08 21 1 0.04 -0.56 0.24 0.06 -0.30 0.15 0.02 -0.14 0.08 22 1 0.07 -0.01 -0.04 0.04 0.08 0.06 -0.33 -0.33 -0.16 23 1 0.07 0.01 -0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 40 41 42 A A A Frequencies -- 1240.4241 1306.5473 1335.6765 Red. masses -- 1.1164 2.8468 1.3215 Frc consts -- 1.0121 2.8633 1.3891 IR Inten -- 2.6939 10.9614 0.0581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 0.01 0.00 0.00 2 6 -0.02 0.01 0.00 0.19 -0.08 0.16 -0.01 0.01 -0.01 3 6 -0.02 -0.01 0.00 -0.19 -0.08 -0.16 0.01 0.01 0.01 4 6 0.00 0.00 0.00 0.08 -0.04 0.05 -0.01 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 8 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 -0.04 0.00 9 6 0.00 -0.02 0.01 -0.02 0.00 0.00 -0.05 -0.02 -0.06 10 6 0.00 0.02 0.01 0.02 0.00 0.00 0.05 -0.02 0.06 11 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 -0.04 0.00 12 1 0.19 0.35 0.16 0.04 0.03 0.05 0.11 0.21 0.07 13 1 0.25 0.39 0.14 0.02 0.01 0.01 0.15 0.22 0.10 14 1 0.19 -0.35 0.16 -0.04 0.03 -0.05 -0.11 0.21 -0.07 15 1 0.25 -0.39 0.14 -0.02 0.01 -0.01 -0.15 0.22 -0.10 16 6 -0.01 0.01 -0.02 0.00 0.01 -0.01 -0.01 0.06 -0.04 17 6 -0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 0.06 0.04 18 1 -0.17 0.01 -0.20 -0.05 -0.01 -0.02 -0.21 -0.02 -0.30 19 1 -0.17 -0.01 -0.20 0.05 -0.01 0.02 0.21 -0.02 0.30 20 1 -0.02 -0.04 -0.03 -0.01 -0.08 -0.05 -0.07 -0.39 -0.22 21 1 -0.02 0.04 -0.04 0.01 -0.08 0.05 0.07 -0.39 0.22 22 1 0.03 0.00 -0.02 0.23 0.56 0.17 -0.03 -0.04 -0.01 23 1 0.03 0.00 -0.02 -0.23 0.56 -0.17 0.03 -0.04 0.01 43 44 45 A A A Frequencies -- 1391.4309 1391.4837 1403.8566 Red. masses -- 1.1139 8.0031 1.4321 Frc consts -- 1.2707 9.1299 1.6629 IR Inten -- 2.8187 207.4237 10.5712 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 2 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 5 8 0.00 0.00 0.00 -0.28 0.00 -0.18 -0.01 0.00 -0.01 6 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 8 6 0.03 -0.05 0.02 0.02 0.01 0.01 -0.08 -0.08 -0.05 9 6 0.01 0.02 0.01 0.00 -0.01 0.01 0.02 0.04 0.00 10 6 -0.01 0.02 -0.01 0.00 0.01 0.01 0.02 -0.04 0.00 11 6 -0.03 -0.05 -0.02 0.02 0.00 0.01 -0.08 0.08 -0.05 12 1 -0.07 0.25 -0.41 -0.02 0.06 -0.11 0.11 -0.17 0.42 13 1 -0.44 0.24 0.08 -0.12 0.04 0.01 0.48 -0.12 -0.03 14 1 0.07 0.25 0.41 -0.03 -0.10 -0.17 0.11 0.17 0.41 15 1 0.43 0.24 -0.08 -0.19 -0.08 0.02 0.48 0.12 -0.03 16 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 17 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 18 1 -0.02 0.01 -0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 19 1 0.02 0.01 0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 20 1 0.01 0.04 0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 21 1 -0.01 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 22 1 0.03 0.01 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 23 1 -0.03 0.02 0.00 -0.22 0.24 -0.18 -0.04 0.02 0.00 46 47 48 A A A Frequencies -- 1408.2421 1441.4042 1480.0370 Red. masses -- 2.1046 2.3167 5.6588 Frc consts -- 2.4591 2.8359 7.3033 IR Inten -- 1.5145 3.1196 98.2162 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.37 0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.37 0.04 4 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 5 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 8 6 0.03 0.21 0.02 0.14 0.11 0.11 -0.05 0.00 -0.02 9 6 -0.03 -0.05 -0.01 -0.07 -0.08 -0.04 0.15 -0.06 0.07 10 6 -0.03 0.05 -0.01 0.07 -0.08 0.04 0.15 0.06 0.07 11 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 -0.05 0.00 -0.02 12 1 -0.05 -0.34 0.25 -0.17 -0.30 -0.19 -0.13 -0.16 -0.09 13 1 0.21 -0.38 -0.16 -0.26 -0.35 -0.10 -0.08 -0.10 -0.05 14 1 -0.05 0.34 0.24 0.17 -0.30 0.19 -0.13 0.16 -0.09 15 1 0.21 0.37 -0.16 0.26 -0.35 0.10 -0.08 0.10 -0.05 16 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 -0.04 0.14 -0.08 17 6 0.00 0.01 0.00 0.01 0.05 0.04 -0.04 -0.14 -0.08 18 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.06 -0.12 0.01 0.11 19 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 -0.12 -0.01 0.11 20 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 -0.05 -0.06 -0.01 21 1 0.00 -0.07 0.03 0.03 -0.24 0.13 -0.05 0.06 -0.01 22 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 0.43 -0.07 0.01 23 1 -0.02 0.01 0.00 0.00 -0.01 0.01 0.43 0.07 0.01 49 50 51 A A A Frequencies -- 1544.9571 1672.4866 1695.3696 Red. masses -- 4.5391 9.5411 8.4343 Frc consts -- 6.3834 15.7245 14.2833 IR Inten -- 2.8011 13.5513 18.2362 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 -0.01 0.06 0.00 -0.01 -0.33 0.03 0.02 0.00 0.00 3 6 -0.01 -0.06 0.00 -0.01 0.33 0.03 -0.02 0.01 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 6 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 8 6 0.06 0.03 0.06 -0.02 0.01 -0.01 -0.07 -0.01 -0.06 9 6 -0.15 0.01 -0.23 0.12 -0.13 0.17 0.21 -0.14 0.34 10 6 -0.15 -0.01 -0.23 0.12 0.13 0.17 -0.21 -0.13 -0.34 11 6 0.06 -0.03 0.06 -0.03 -0.01 -0.01 0.07 -0.01 0.06 12 1 0.05 0.09 0.01 -0.07 -0.09 -0.06 -0.03 -0.01 -0.04 13 1 0.10 0.13 0.07 -0.10 -0.08 -0.03 -0.14 -0.05 -0.04 14 1 0.05 -0.09 0.01 -0.07 0.09 -0.06 0.03 -0.01 0.04 15 1 0.10 -0.13 0.07 -0.10 0.08 -0.03 0.14 -0.05 0.04 16 6 0.05 0.24 0.11 -0.07 0.43 -0.17 -0.14 0.19 -0.31 17 6 0.05 -0.24 0.11 -0.07 -0.43 -0.17 0.14 0.19 0.31 18 1 0.19 -0.05 0.34 0.04 0.10 0.12 0.11 -0.14 0.08 19 1 0.19 0.05 0.34 0.04 -0.10 0.12 -0.11 -0.15 -0.08 20 1 0.13 0.15 0.32 -0.02 -0.02 0.06 0.04 -0.30 0.00 21 1 0.13 -0.15 0.32 -0.02 0.02 0.06 -0.04 -0.30 0.00 22 1 0.01 -0.01 0.04 -0.04 0.05 -0.21 0.05 -0.01 -0.04 23 1 0.01 0.01 0.04 -0.04 -0.05 -0.21 -0.05 -0.01 0.04 52 53 54 A A A Frequencies -- 2099.3476 2175.7772 2985.5750 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1666 35.9180 5.7044 IR Inten -- 616.7990 199.8082 0.5081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.49 -0.17 -0.24 0.53 -0.15 0.00 0.00 0.00 2 6 0.03 -0.04 0.03 0.06 0.01 0.04 0.00 0.00 0.00 3 6 -0.03 -0.04 -0.03 0.06 -0.01 0.04 0.00 0.00 0.00 4 6 0.27 0.49 0.17 -0.24 -0.53 -0.15 0.00 0.00 0.00 5 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 6 8 -0.15 -0.34 -0.10 0.14 0.31 0.09 0.00 0.00 0.00 7 8 0.15 -0.34 0.10 0.14 -0.31 0.09 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 9 6 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 0.04 0.00 -0.05 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 -0.19 -0.20 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 -0.19 0.20 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 19 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.02 0.03 0.02 -0.07 0.03 0.00 0.00 0.00 23 1 0.00 0.02 -0.03 0.02 0.07 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0932 3078.4010 3079.2907 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8249 5.8569 5.8771 IR Inten -- 11.2912 6.3380 2.0293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 -0.02 0.03 -0.03 9 6 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 -0.04 0.00 0.05 -0.02 -0.02 -0.03 0.02 0.03 0.03 12 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 0.36 -0.13 -0.17 13 1 0.00 0.14 -0.36 -0.04 -0.19 0.56 -0.04 -0.18 0.53 14 1 0.51 0.20 -0.21 0.33 0.12 -0.17 -0.37 -0.13 0.18 15 1 0.00 -0.14 -0.36 -0.04 0.19 0.54 0.04 -0.19 -0.54 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4620 3165.4346 3179.5103 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.5713 10.6081 46.0342 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 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 6 -0.01 -0.05 0.01 0.01 0.06 -0.01 0.00 0.01 0.00 10 6 0.01 -0.06 -0.01 0.01 -0.05 -0.01 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.03 0.04 17 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.03 -0.04 18 1 -0.10 0.71 0.07 -0.09 0.63 0.07 0.02 -0.16 -0.02 19 1 0.09 0.64 -0.07 -0.10 -0.70 0.07 -0.02 -0.16 0.02 20 1 0.08 -0.09 0.12 0.08 -0.09 0.13 0.31 -0.35 0.51 21 1 -0.07 -0.08 -0.11 0.09 0.10 0.14 -0.30 -0.34 -0.51 22 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 23 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8808 3220.1660 3226.9764 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8693 52.8102 86.2470 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 0.02 0.04 0.04 0.02 0.04 0.04 3 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.02 -0.04 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 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 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.18 0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 19 1 -0.03 -0.18 0.02 0.00 -0.02 0.00 0.00 0.02 0.00 20 1 -0.30 0.34 -0.50 0.00 0.00 0.00 0.01 -0.01 0.02 21 1 -0.30 -0.35 -0.50 0.00 0.00 0.00 0.01 0.01 0.02 22 1 -0.01 0.02 -0.02 0.27 -0.42 0.50 -0.27 0.42 -0.50 23 1 -0.01 -0.02 -0.02 -0.28 -0.42 -0.50 -0.27 -0.42 -0.50 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.842412103.224682772.49237 X 0.99984 0.00001 0.01763 Y -0.00001 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85808 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485715.0 (Joules/Mol) 116.08868 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.81 160.77 163.45 239.39 270.55 (Kelvin) 319.10 347.38 489.68 564.42 643.89 708.42 790.84 839.10 864.10 975.28 1004.76 1053.65 1112.67 1151.48 1153.65 1265.66 1288.91 1401.38 1411.09 1414.18 1431.81 1523.29 1525.68 1541.47 1574.11 1582.00 1582.22 1676.84 1684.42 1700.65 1728.74 1732.43 1739.37 1784.69 1879.83 1921.74 2001.96 2002.03 2019.83 2026.14 2073.86 2129.44 2222.85 2406.33 2439.26 3020.49 3130.45 4295.57 4327.97 4429.13 4430.41 4552.95 4554.35 4574.60 4589.52 4633.09 4642.89 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340047D-68 -68.468461 -157.654457 Total V=0 0.421726D+17 16.625030 38.280547 Vib (Bot) 0.351639D-82 -82.453903 -189.857128 Vib (Bot) 1 0.330709D+01 0.519446 1.196070 Vib (Bot) 2 0.183228D+01 0.262991 0.605560 Vib (Bot) 3 0.180147D+01 0.255627 0.588604 Vib (Bot) 4 0.121262D+01 0.083726 0.192787 Vib (Bot) 5 0.106509D+01 0.027384 0.063055 Vib (Bot) 6 0.891191D+00 -0.050029 -0.115197 Vib (Bot) 7 0.811596D+00 -0.090660 -0.208753 Vib (Bot) 8 0.545464D+00 -0.263234 -0.606118 Vib (Bot) 9 0.456892D+00 -0.340186 -0.783308 Vib (Bot) 10 0.383959D+00 -0.415715 -0.957218 Vib (Bot) 11 0.336044D+00 -0.473604 -1.090513 Vib (Bot) 12 0.285602D+00 -0.544239 -1.253157 Vib (Bot) 13 0.260447D+00 -0.584280 -1.345355 Vib (Bot) 14 0.248475D+00 -0.604717 -1.392412 Vib (V=0) 0.436102D+03 2.639588 6.077876 Vib (V=0) 1 0.384468D+01 0.584860 1.346690 Vib (V=0) 2 0.239927D+01 0.380080 0.875166 Vib (V=0) 3 0.236957D+01 0.374670 0.862709 Vib (V=0) 4 0.181166D+01 0.258077 0.594245 Vib (V=0) 5 0.167661D+01 0.224432 0.516773 Vib (V=0) 6 0.152187D+01 0.182378 0.419941 Vib (V=0) 7 0.145325D+01 0.162341 0.373803 Vib (V=0) 8 0.123995D+01 0.093405 0.215074 Vib (V=0) 9 0.117731D+01 0.070891 0.163233 Vib (V=0) 10 0.113042D+01 0.053238 0.122586 Vib (V=0) 11 0.110243D+01 0.042352 0.097520 Vib (V=0) 12 0.107582D+01 0.031739 0.073083 Vib (V=0) 13 0.106377D+01 0.026846 0.061816 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103544D+07 6.015127 13.850341 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001064 0.000005030 -0.000001501 2 6 -0.000004151 -0.000004726 0.000003975 3 6 0.000000137 0.000002103 0.000003896 4 6 0.000002002 -0.000001438 -0.000002636 5 8 -0.000002027 0.000000053 0.000001172 6 8 -0.000000013 0.000001072 -0.000001582 7 8 -0.000002629 -0.000002780 0.000001641 8 6 -0.000004991 0.000002488 0.000003182 9 6 -0.000017470 0.000038035 0.000007700 10 6 0.000014592 -0.000044049 0.000026376 11 6 0.000003170 -0.000001875 0.000005569 12 1 0.000002043 -0.000002517 -0.000000053 13 1 -0.000003052 0.000002757 0.000001696 14 1 -0.000002707 0.000001994 -0.000004017 15 1 -0.000002382 0.000002212 0.000000230 16 6 0.000019735 -0.000029433 -0.000022404 17 6 0.000001839 0.000032284 -0.000031642 18 1 -0.000003548 -0.000006204 0.000005365 19 1 -0.000002895 0.000004833 0.000005757 20 1 -0.000002448 0.000006167 -0.000002268 21 1 0.000001819 -0.000004958 0.000000130 22 1 0.000001379 0.000001258 -0.000000204 23 1 0.000000531 -0.000002305 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044049 RMS 0.000011416 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049201 RMS 0.000005670 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 --- -0.06248 0.00102 0.00270 0.00620 0.00771 Eigenvalues --- 0.00977 0.01006 0.01144 0.01295 0.01497 Eigenvalues --- 0.01614 0.02014 0.02050 0.02424 0.02546 Eigenvalues --- 0.02859 0.03006 0.03208 0.03324 0.03420 Eigenvalues --- 0.03734 0.03750 0.03888 0.04176 0.04664 Eigenvalues --- 0.04844 0.05014 0.05320 0.06027 0.07823 Eigenvalues --- 0.08357 0.08507 0.10247 0.11033 0.11095 Eigenvalues --- 0.11907 0.13716 0.15489 0.16504 0.23476 Eigenvalues --- 0.27416 0.29653 0.30858 0.31688 0.33156 Eigenvalues --- 0.33885 0.33963 0.34989 0.35194 0.35707 Eigenvalues --- 0.36185 0.36837 0.37199 0.38764 0.39213 Eigenvalues --- 0.39959 0.41216 0.49407 0.53414 0.60266 Eigenvalues --- 0.66965 1.17461 1.18305 Eigenvectors required to have negative eigenvalues: R9 R5 R4 D19 R25 1 0.57157 0.52253 -0.14098 -0.12692 0.12459 R17 R20 D77 D70 D13 1 -0.12410 -0.12317 -0.11961 -0.11947 0.11862 Angle between quadratic step and forces= 84.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027026 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R2 2.66254 0.00000 0.00000 0.00001 0.00001 2.66255 R3 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R4 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R5 4.08624 0.00000 0.00000 0.00008 0.00008 4.08632 R6 5.14306 0.00000 0.00000 -0.00058 -0.00058 5.14247 R7 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R8 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R9 4.08640 0.00000 0.00000 -0.00008 -0.00008 4.08632 R10 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R11 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R12 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R13 2.81670 -0.00001 0.00000 -0.00001 -0.00001 2.81670 R14 2.87798 0.00000 0.00000 0.00001 0.00001 2.87799 R15 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R16 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R17 2.63241 0.00004 0.00000 0.00008 0.00008 2.63249 R18 2.08316 0.00001 0.00000 0.00001 0.00001 2.08317 R19 2.81668 0.00001 0.00000 0.00002 0.00002 2.81670 R20 2.63258 -0.00005 0.00000 -0.00010 -0.00010 2.63249 R21 2.08318 -0.00001 0.00000 -0.00001 -0.00001 2.08317 R22 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R23 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R24 4.21808 0.00000 0.00000 -0.00033 -0.00033 4.21775 R25 2.64041 0.00000 0.00000 0.00000 0.00000 2.64040 R26 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R27 2.07990 -0.00001 0.00000 -0.00001 -0.00001 2.07989 A1 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A2 2.35202 0.00000 0.00000 0.00002 0.00002 2.35203 A3 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02839 A4 1.86747 0.00000 0.00000 0.00000 0.00000 1.86748 A5 1.74563 0.00000 0.00000 0.00009 0.00009 1.74572 A6 2.54915 0.00000 0.00000 0.00030 0.00030 2.54945 A7 2.10331 0.00000 0.00000 -0.00002 -0.00002 2.10329 A8 1.87758 0.00000 0.00000 -0.00001 -0.00001 1.87757 A9 1.73354 0.00000 0.00000 -0.00030 -0.00030 1.73324 A10 2.20167 0.00000 0.00000 0.00003 0.00003 2.20170 A11 1.54680 0.00000 0.00000 -0.00008 -0.00008 1.54671 A12 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A13 1.87756 0.00000 0.00000 0.00001 0.00001 1.87757 A14 2.20172 0.00000 0.00000 -0.00001 -0.00001 2.20170 A15 1.74585 0.00000 0.00000 -0.00014 -0.00014 1.74572 A16 2.10326 0.00000 0.00000 0.00003 0.00003 2.10329 A17 1.54662 0.00000 0.00000 0.00009 0.00009 1.54671 A18 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A19 2.35205 0.00000 0.00000 -0.00001 -0.00001 2.35203 A20 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A21 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A22 1.98202 -0.00001 0.00000 -0.00002 -0.00002 1.98199 A23 1.87550 0.00000 0.00000 -0.00004 -0.00004 1.87546 A24 1.92127 0.00000 0.00000 0.00003 0.00003 1.92130 A25 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90377 A26 1.91887 0.00000 0.00000 0.00003 0.00003 1.91890 A27 1.85769 0.00000 0.00000 0.00002 0.00002 1.85771 A28 1.65511 0.00001 0.00000 0.00009 0.00009 1.65520 A29 1.68857 -0.00001 0.00000 0.00004 0.00004 1.68861 A30 1.71113 0.00000 0.00000 -0.00004 -0.00004 1.71110 A31 2.09310 -0.00001 0.00000 -0.00008 -0.00008 2.09302 A32 2.02906 0.00000 0.00000 0.00001 0.00001 2.02907 A33 2.09389 0.00001 0.00000 0.00003 0.00003 2.09392 A34 1.65528 0.00000 0.00000 -0.00008 -0.00008 1.65520 A35 1.68868 0.00000 0.00000 -0.00007 -0.00007 1.68861 A36 1.71101 0.00000 0.00000 0.00009 0.00009 1.71110 A37 2.09295 0.00001 0.00000 0.00008 0.00008 2.09302 A38 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A39 2.09396 -0.00001 0.00000 -0.00004 -0.00004 2.09392 A40 1.98197 0.00000 0.00000 0.00002 0.00002 1.98199 A41 1.90377 0.00000 0.00000 0.00001 0.00001 1.90377 A42 1.91892 0.00000 0.00000 -0.00002 -0.00002 1.91890 A43 1.87544 0.00000 0.00000 0.00002 0.00002 1.87546 A44 1.92130 0.00000 0.00000 0.00001 0.00001 1.92130 A45 1.85775 0.00000 0.00000 -0.00004 -0.00004 1.85771 A46 1.36883 0.00000 0.00000 0.00021 0.00021 1.36904 A47 1.74410 0.00000 0.00000 0.00019 0.00019 1.74428 A48 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06326 A49 2.10714 0.00001 0.00000 0.00002 0.00002 2.10716 A50 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A51 2.06325 0.00001 0.00000 0.00001 0.00001 2.06326 A52 2.10719 -0.00001 0.00000 -0.00003 -0.00003 2.10716 A53 2.10011 0.00000 0.00000 0.00001 0.00001 2.10013 D1 0.00575 0.00000 0.00000 -0.00009 -0.00009 0.00566 D2 -1.94910 0.00000 0.00000 -0.00011 -0.00011 -1.94921 D3 -2.42465 0.00000 0.00000 0.00009 0.00009 -2.42456 D4 2.68741 0.00000 0.00000 -0.00006 -0.00006 2.68735 D5 -3.12562 0.00000 0.00000 -0.00016 -0.00016 -3.12578 D6 1.20272 0.00000 0.00000 -0.00018 -0.00018 1.20254 D7 0.72717 0.00000 0.00000 0.00002 0.00002 0.72719 D8 -0.44396 0.00000 0.00000 -0.00013 -0.00013 -0.44409 D9 -0.00925 0.00000 0.00000 0.00004 0.00004 -0.00921 D10 3.12425 0.00000 0.00000 0.00009 0.00009 3.12435 D11 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D12 -1.86290 0.00000 0.00000 0.00025 0.00025 -1.86265 D13 2.64812 0.00000 0.00000 0.00012 0.00012 2.64825 D14 1.86246 0.00000 0.00000 0.00019 0.00019 1.86266 D15 -0.00034 -0.00001 0.00000 0.00034 0.00034 0.00000 D16 -1.77250 0.00000 0.00000 0.00022 0.00022 -1.77228 D17 2.76317 0.00000 0.00000 0.00021 0.00021 2.76338 D18 -0.87179 0.00000 0.00000 0.00024 0.00024 -0.87156 D19 -2.64834 0.00000 0.00000 0.00009 0.00009 -2.64825 D20 1.77204 0.00000 0.00000 0.00024 0.00024 1.77228 D21 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D22 3.05398 0.00000 0.00000 -0.00023 -0.00023 3.05374 D23 0.94327 -0.00001 0.00000 -0.00028 -0.00028 0.94299 D24 -1.18002 0.00000 0.00000 -0.00025 -0.00025 -1.18027 D25 1.10701 0.00000 0.00000 -0.00027 -0.00027 1.10674 D26 -1.00370 -0.00001 0.00000 -0.00032 -0.00032 -1.00402 D27 -3.12700 0.00000 0.00000 -0.00028 -0.00028 -3.12728 D28 -1.12152 0.00000 0.00000 -0.00027 -0.00027 -1.12178 D29 3.05096 -0.00001 0.00000 -0.00032 -0.00032 3.05064 D30 0.92767 0.00000 0.00000 -0.00028 -0.00028 0.92739 D31 1.21128 0.00000 0.00000 -0.00050 -0.00050 1.21077 D32 -1.24543 0.00000 0.00000 -0.00038 -0.00038 -1.24581 D33 -0.00558 0.00000 0.00000 -0.00008 -0.00008 -0.00566 D34 3.12585 0.00000 0.00000 -0.00008 -0.00008 3.12578 D35 1.94933 0.00000 0.00000 -0.00012 -0.00012 1.94921 D36 -1.20242 0.00000 0.00000 -0.00012 -0.00012 -1.20254 D37 -2.68726 0.00000 0.00000 -0.00009 -0.00009 -2.68735 D38 0.44418 0.00000 0.00000 -0.00009 -0.00009 0.44409 D39 -1.10648 0.00000 0.00000 -0.00026 -0.00026 -1.10674 D40 1.00434 -0.00001 0.00000 -0.00032 -0.00032 1.00402 D41 3.12756 0.00000 0.00000 -0.00028 -0.00028 3.12728 D42 -3.05354 0.00000 0.00000 -0.00021 -0.00021 -3.05374 D43 -0.94272 -0.00001 0.00000 -0.00026 -0.00026 -0.94299 D44 1.18050 0.00000 0.00000 -0.00023 -0.00023 1.18027 D45 1.12202 0.00000 0.00000 -0.00024 -0.00024 1.12178 D46 -3.05035 -0.00001 0.00000 -0.00030 -0.00030 -3.05064 D47 -0.92713 0.00000 0.00000 -0.00026 -0.00026 -0.92739 D48 0.00919 0.00000 0.00000 0.00002 0.00002 0.00921 D49 -3.12437 0.00000 0.00000 0.00002 0.00002 -3.12435 D50 1.19480 0.00000 0.00000 -0.00035 -0.00035 1.19446 D51 -0.56177 0.00000 0.00000 -0.00044 -0.00044 -0.56220 D52 2.96514 0.00000 0.00000 -0.00034 -0.00034 2.96480 D53 -2.98128 0.00000 0.00000 -0.00040 -0.00040 -2.98168 D54 1.54533 0.00000 0.00000 -0.00049 -0.00049 1.54484 D55 -1.21095 0.00000 0.00000 -0.00040 -0.00040 -1.21134 D56 -0.96509 0.00000 0.00000 -0.00039 -0.00039 -0.96548 D57 -2.72166 0.00000 0.00000 -0.00048 -0.00048 -2.72214 D58 0.80524 0.00000 0.00000 -0.00038 -0.00038 0.80486 D59 -0.00060 0.00000 0.00000 0.00060 0.00060 0.00000 D60 2.09038 0.00000 0.00000 0.00065 0.00065 2.09103 D61 -2.16184 0.00000 0.00000 0.00059 0.00059 -2.16125 D62 -2.09171 0.00000 0.00000 0.00067 0.00067 -2.09103 D63 -0.00072 0.00000 0.00000 0.00072 0.00072 0.00000 D64 2.03024 0.00000 0.00000 0.00066 0.00066 2.03091 D65 2.16060 0.00000 0.00000 0.00065 0.00065 2.16125 D66 -2.03160 0.00000 0.00000 0.00070 0.00070 -2.03091 D67 -0.00064 0.00000 0.00000 0.00064 0.00064 0.00000 D68 -1.14983 0.00000 0.00000 -0.00003 -0.00003 -1.14986 D69 1.82218 0.00000 0.00000 -0.00002 -0.00002 1.82216 D70 0.58769 0.00000 0.00000 0.00009 0.00009 0.58778 D71 -2.72349 0.00000 0.00000 0.00010 0.00010 -2.72339 D72 -2.95355 0.00000 0.00000 -0.00002 -0.00002 -2.95357 D73 0.01845 0.00000 0.00000 -0.00001 -0.00001 0.01845 D74 -1.19412 0.00000 0.00000 -0.00034 -0.00034 -1.19446 D75 2.98206 0.00000 0.00000 -0.00037 -0.00037 2.98168 D76 0.96582 0.00000 0.00000 -0.00034 -0.00034 0.96548 D77 0.56265 0.00000 0.00000 -0.00045 -0.00045 0.56220 D78 -1.54436 0.00000 0.00000 -0.00049 -0.00049 -1.54484 D79 2.72259 0.00000 0.00000 -0.00045 -0.00045 2.72214 D80 -2.96441 0.00000 0.00000 -0.00039 -0.00039 -2.96480 D81 1.21177 0.00000 0.00000 -0.00043 -0.00043 1.21134 D82 -0.80447 0.00000 0.00000 -0.00039 -0.00039 -0.80486 D83 1.14988 0.00000 0.00000 -0.00002 -0.00002 1.14986 D84 -1.82214 0.00000 0.00000 -0.00002 -0.00002 -1.82216 D85 -0.58787 0.00000 0.00000 0.00010 0.00010 -0.58778 D86 2.72329 0.00000 0.00000 0.00009 0.00009 2.72339 D87 2.95355 0.00000 0.00000 0.00003 0.00003 2.95357 D88 -0.01847 0.00000 0.00000 0.00003 0.00003 -0.01845 D89 1.46909 0.00000 0.00000 0.00014 0.00014 1.46923 D90 1.60580 0.00000 0.00000 0.00040 0.00040 1.60620 D91 -0.72707 0.00000 0.00000 0.00012 0.00012 -0.72694 D92 -0.59036 0.00000 0.00000 0.00038 0.00038 -0.58997 D93 -2.75443 0.00000 0.00000 0.00011 0.00011 -2.75432 D94 -2.61772 0.00000 0.00000 0.00038 0.00038 -2.61735 D95 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D96 2.97265 0.00000 0.00000 0.00008 0.00008 2.97273 D97 -2.97280 0.00000 0.00000 0.00007 0.00007 -2.97273 D98 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001244 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-1.250006D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4892 -DE/DX = 0.0 ! ! R2 R(1,5) 1.409 -DE/DX = 0.0 ! ! R3 R(1,7) 1.2206 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4085 -DE/DX = 0.0 ! ! R5 R(2,10) 2.1623 -DE/DX = 0.0 ! ! R6 R(2,15) 2.7216 -DE/DX = 0.0 ! ! R7 R(2,23) 1.0929 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4892 -DE/DX = 0.0 ! ! R9 R(3,9) 2.1624 -DE/DX = 0.0 ! ! R10 R(3,22) 1.0929 -DE/DX = 0.0 ! ! R11 R(4,5) 1.409 -DE/DX = 0.0 ! ! R12 R(4,6) 1.2206 -DE/DX = 0.0 ! ! R13 R(8,9) 1.4905 -DE/DX = 0.0 ! ! R14 R(8,11) 1.523 -DE/DX = 0.0 ! ! R15 R(8,12) 1.1261 -DE/DX = 0.0 ! ! R16 R(8,13) 1.1224 -DE/DX = 0.0 ! ! R17 R(9,16) 1.393 -DE/DX = 0.0 ! ! R18 R(9,19) 1.1024 -DE/DX = 0.0 ! ! R19 R(10,11) 1.4905 -DE/DX = 0.0 ! ! R20 R(10,17) 1.3931 -DE/DX = 0.0 ! ! R21 R(10,18) 1.1024 -DE/DX = 0.0 ! ! R22 R(11,14) 1.1261 -DE/DX = 0.0 ! ! R23 R(11,15) 1.1224 -DE/DX = 0.0 ! ! R24 R(15,23) 2.2321 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3972 -DE/DX = 0.0 ! ! R26 R(16,21) 1.1006 -DE/DX = 0.0 ! ! R27 R(17,20) 1.1006 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0181 -DE/DX = 0.0 ! ! A2 A(2,1,7) 134.7606 -DE/DX = 0.0 ! ! A3 A(5,1,7) 116.2191 -DE/DX = 0.0 ! ! A4 A(1,2,3) 106.9984 -DE/DX = 0.0 ! ! A5 A(1,2,10) 100.0172 -DE/DX = 0.0 ! ! A6 A(1,2,15) 146.0553 -DE/DX = 0.0 ! ! A7 A(1,2,23) 120.5109 -DE/DX = 0.0 ! ! A8 A(3,2,10) 107.5776 -DE/DX = 0.0 ! ! A9 A(3,2,15) 99.3244 -DE/DX = 0.0 ! ! A10 A(3,2,23) 126.1466 -DE/DX = 0.0 ! ! A11 A(10,2,23) 88.6249 -DE/DX = 0.0 ! ! A12 A(2,3,4) 106.9986 -DE/DX = 0.0 ! ! A13 A(2,3,9) 107.5762 -DE/DX = 0.0 ! ! A14 A(2,3,22) 126.1492 -DE/DX = 0.0 ! ! A15 A(4,3,9) 100.0301 -DE/DX = 0.0 ! ! A16 A(4,3,22) 120.5081 -DE/DX = 0.0 ! ! A17 A(9,3,22) 88.615 -DE/DX = 0.0 ! ! A18 A(3,4,5) 109.0177 -DE/DX = 0.0 ! ! A19 A(3,4,6) 134.7623 -DE/DX = 0.0 ! ! A20 A(5,4,6) 116.2178 -DE/DX = 0.0 ! ! A21 A(1,5,4) 107.9644 -DE/DX = 0.0 ! ! A22 A(9,8,11) 113.5612 -DE/DX = 0.0 ! ! A23 A(9,8,12) 107.4584 -DE/DX = 0.0 ! ! A24 A(9,8,13) 110.0807 -DE/DX = 0.0 ! ! A25 A(11,8,12) 109.0787 -DE/DX = 0.0 ! ! A26 A(11,8,13) 109.9433 -DE/DX = 0.0 ! ! A27 A(12,8,13) 106.4379 -DE/DX = 0.0 ! ! A28 A(3,9,8) 94.8308 -DE/DX = 0.0 ! ! A29 A(3,9,16) 96.7478 -DE/DX = 0.0 ! ! A30 A(3,9,19) 98.0408 -DE/DX = 0.0 ! ! A31 A(8,9,16) 119.9261 -DE/DX = 0.0 ! ! A32 A(8,9,19) 116.2568 -DE/DX = 0.0 ! ! A33 A(16,9,19) 119.9708 -DE/DX = 0.0 ! ! A34 A(2,10,11) 94.8405 -DE/DX = 0.0 ! ! A35 A(2,10,17) 96.7543 -DE/DX = 0.0 ! ! A36 A(2,10,18) 98.0336 -DE/DX = 0.0 ! ! A37 A(11,10,17) 119.9172 -DE/DX = 0.0 ! ! A38 A(11,10,18) 116.2579 -DE/DX = 0.0 ! ! A39 A(17,10,18) 119.9749 -DE/DX = 0.0 ! ! A40 A(8,11,10) 113.5585 -DE/DX = 0.0 ! ! A41 A(8,11,14) 109.0779 -DE/DX = 0.0 ! ! A42 A(8,11,15) 109.9458 -DE/DX = 0.0 ! ! A43 A(10,11,14) 107.4547 -DE/DX = 0.0 ! ! A44 A(10,11,15) 110.0822 -DE/DX = 0.0 ! ! A45 A(14,11,15) 106.4413 -DE/DX = 0.0 ! ! A46 A(2,15,11) 78.428 -DE/DX = 0.0 ! ! A47 A(11,15,23) 99.9293 -DE/DX = 0.0 ! ! A48 A(9,16,17) 118.2167 -DE/DX = 0.0 ! ! A49 A(9,16,21) 120.7303 -DE/DX = 0.0 ! ! A50 A(17,16,21) 120.329 -DE/DX = 0.0 ! ! A51 A(10,17,16) 118.2155 -DE/DX = 0.0 ! ! A52 A(10,17,20) 120.7332 -DE/DX = 0.0 ! ! A53 A(16,17,20) 120.3275 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.3294 -DE/DX = 0.0 ! ! D2 D(5,1,2,10) -111.6751 -DE/DX = 0.0 ! ! D3 D(5,1,2,15) -138.9221 -DE/DX = 0.0 ! ! D4 D(5,1,2,23) 153.9773 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -179.0848 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) 68.9107 -DE/DX = 0.0 ! ! D7 D(7,1,2,15) 41.6637 -DE/DX = 0.0 ! ! D8 D(7,1,2,23) -25.4369 -DE/DX = 0.0 ! ! D9 D(2,1,5,4) -0.5298 -DE/DX = 0.0 ! ! D10 D(7,1,5,4) 179.0066 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.0056 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -106.7364 -DE/DX = 0.0 ! ! D13 D(1,2,3,22) 151.7264 -DE/DX = 0.0 ! ! D14 D(10,2,3,4) 106.7112 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -0.0197 -DE/DX = 0.0 ! ! D16 D(10,2,3,22) -101.5569 -DE/DX = 0.0 ! ! D17 D(15,2,3,4) 158.318 -DE/DX = 0.0 ! ! D18 D(15,2,3,22) -49.9501 -DE/DX = 0.0 ! ! D19 D(23,2,3,4) -151.7385 -DE/DX = 0.0 ! ! D20 D(23,2,3,9) 101.5306 -DE/DX = 0.0 ! ! D21 D(23,2,3,22) -0.0066 -DE/DX = 0.0 ! ! D22 D(1,2,10,11) 174.9801 -DE/DX = 0.0 ! ! D23 D(1,2,10,17) 54.0454 -DE/DX = 0.0 ! ! D24 D(1,2,10,18) -67.6104 -DE/DX = 0.0 ! ! D25 D(3,2,10,11) 63.4267 -DE/DX = 0.0 ! ! D26 D(3,2,10,17) -57.5079 -DE/DX = 0.0 ! ! D27 D(3,2,10,18) -179.1637 -DE/DX = 0.0 ! ! D28 D(23,2,10,11) -64.2581 -DE/DX = 0.0 ! ! D29 D(23,2,10,17) 174.8072 -DE/DX = 0.0 ! ! D30 D(23,2,10,18) 53.1515 -DE/DX = 0.0 ! ! D31 D(1,2,15,11) 69.4012 -DE/DX = 0.0 ! ! D32 D(3,2,15,11) -71.358 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) -0.3199 -DE/DX = 0.0 ! ! D34 D(2,3,4,6) 179.0981 -DE/DX = 0.0 ! ! D35 D(9,3,4,5) 111.6883 -DE/DX = 0.0 ! ! D36 D(9,3,4,6) -68.8936 -DE/DX = 0.0 ! ! D37 D(22,3,4,5) -153.9687 -DE/DX = 0.0 ! ! D38 D(22,3,4,6) 25.4494 -DE/DX = 0.0 ! ! D39 D(2,3,9,8) -63.3964 -DE/DX = 0.0 ! ! D40 D(2,3,9,16) 57.5444 -DE/DX = 0.0 ! ! D41 D(2,3,9,19) 179.1959 -DE/DX = 0.0 ! ! D42 D(4,3,9,8) -174.9549 -DE/DX = 0.0 ! ! D43 D(4,3,9,16) -54.0141 -DE/DX = 0.0 ! ! D44 D(4,3,9,19) 67.6375 -DE/DX = 0.0 ! ! D45 D(22,3,9,8) 64.2871 -DE/DX = 0.0 ! ! D46 D(22,3,9,16) -174.7721 -DE/DX = 0.0 ! ! D47 D(22,3,9,19) -53.1206 -DE/DX = 0.0 ! ! D48 D(3,4,5,1) 0.5263 -DE/DX = 0.0 ! ! D49 D(6,4,5,1) -179.0132 -DE/DX = 0.0 ! ! D50 D(11,8,9,3) 68.4572 -DE/DX = 0.0 ! ! D51 D(11,8,9,16) -32.1868 -DE/DX = 0.0 ! ! D52 D(11,8,9,19) 169.8898 -DE/DX = 0.0 ! ! D53 D(12,8,9,3) -170.8148 -DE/DX = 0.0 ! ! D54 D(12,8,9,16) 88.5412 -DE/DX = 0.0 ! ! D55 D(12,8,9,19) -69.3822 -DE/DX = 0.0 ! ! D56 D(13,8,9,3) -55.2958 -DE/DX = 0.0 ! ! D57 D(13,8,9,16) -155.9398 -DE/DX = 0.0 ! ! D58 D(13,8,9,19) 46.1369 -DE/DX = 0.0 ! ! D59 D(9,8,11,10) -0.0344 -DE/DX = 0.0 ! ! D60 D(9,8,11,14) 119.7701 -DE/DX = 0.0 ! ! D61 D(9,8,11,15) -123.8641 -DE/DX = 0.0 ! ! D62 D(12,8,11,10) -119.8459 -DE/DX = 0.0 ! ! D63 D(12,8,11,14) -0.0414 -DE/DX = 0.0 ! ! D64 D(12,8,11,15) 116.3244 -DE/DX = 0.0 ! ! D65 D(13,8,11,10) 123.7933 -DE/DX = 0.0 ! ! D66 D(13,8,11,14) -116.4022 -DE/DX = 0.0 ! ! D67 D(13,8,11,15) -0.0364 -DE/DX = 0.0 ! ! D68 D(3,9,16,17) -65.8805 -DE/DX = 0.0 ! ! D69 D(3,9,16,21) 104.4031 -DE/DX = 0.0 ! ! D70 D(8,9,16,17) 33.6721 -DE/DX = 0.0 ! ! D71 D(8,9,16,21) -156.0443 -DE/DX = 0.0 ! ! D72 D(19,9,16,17) -169.2262 -DE/DX = 0.0 ! ! D73 D(19,9,16,21) 1.0574 -DE/DX = 0.0 ! ! D74 D(2,10,11,8) -68.4181 -DE/DX = 0.0 ! ! D75 D(2,10,11,14) 170.8592 -DE/DX = 0.0 ! ! D76 D(2,10,11,15) 55.3374 -DE/DX = 0.0 ! ! D77 D(17,10,11,8) 32.2377 -DE/DX = 0.0 ! ! D78 D(17,10,11,14) -88.4851 -DE/DX = 0.0 ! ! D79 D(17,10,11,15) 155.9931 -DE/DX = 0.0 ! ! D80 D(18,10,11,8) -169.8479 -DE/DX = 0.0 ! ! D81 D(18,10,11,14) 69.4293 -DE/DX = 0.0 ! ! D82 D(18,10,11,15) -46.0925 -DE/DX = 0.0 ! ! D83 D(2,10,17,16) 65.8834 -DE/DX = 0.0 ! ! D84 D(2,10,17,20) -104.4009 -DE/DX = 0.0 ! ! D85 D(11,10,17,16) -33.6826 -DE/DX = 0.0 ! ! D86 D(11,10,17,20) 156.0331 -DE/DX = 0.0 ! ! D87 D(18,10,17,16) 169.2258 -DE/DX = 0.0 ! ! D88 D(18,10,17,20) -1.0585 -DE/DX = 0.0 ! ! D89 D(8,11,15,2) 84.1726 -DE/DX = 0.0 ! ! D90 D(8,11,15,23) 92.0056 -DE/DX = 0.0 ! ! D91 D(10,11,15,2) -41.6578 -DE/DX = 0.0 ! ! D92 D(10,11,15,23) -33.8249 -DE/DX = 0.0 ! ! D93 D(14,11,15,2) -157.8173 -DE/DX = 0.0 ! ! D94 D(14,11,15,23) -149.9844 -DE/DX = 0.0 ! ! D95 D(9,16,17,10) -0.0048 -DE/DX = 0.0 ! ! D96 D(9,16,17,20) 170.3204 -DE/DX = 0.0 ! ! D97 D(21,16,17,10) -170.3288 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 24 15:39:40 2016.