Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10908. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Ald er Cycloaddition\cyclohex_mal_endo_ts_am1.chk Default route: MaxDisk=10GB ------------------------------------------------------ # opt=(calcfc,qst2,noeigen) freq am1 geom=connectivity ------------------------------------------------------ 1/5=1,10=4,11=1,14=-1,18=20,26=1,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=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=1,135=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=1,11=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 0.85034 -0.98148 0.1766 C -0.43762 -0.96618 0.89896 C -1.37968 -0.51884 -0.115 C -1.17504 0.72315 -0.72925 C -0.1915 1.36984 -0.0868 C 1.14659 0.51149 -0.08164 H 1.67158 -1.43881 0.68778 H -0.74605 -1.93089 1.24408 H -2.20809 -1.13472 -0.39663 H -1.7217 1.09937 -1.56861 H 0.03791 2.32857 -0.50286 H 1.72834 0.92891 0.71349 H 1.6921 0.56777 -1.00042 H 0.67085 -1.51485 -0.73345 C -1.35319 -0.08454 3.67892 C -0.35816 0.50192 2.6825 C -0.8904 1.61765 2.12748 C -2.36988 1.53764 2.55542 O -2.57009 0.6689 3.70052 H 0.59592 0.71143 3.11924 H -0.51248 2.57024 2.43513 O -3.29661 2.17753 1.99393 O -1.14598 -1.11929 4.36443 Add virtual bond connecting atoms C16 and C2 Dist= 4.37D+00. Add virtual bond connecting atoms C17 and C5 Dist= 4.41D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.56335 0.93898 0.07104 C -1.80856 0.72503 0.99113 C -3.01741 1.13676 0.12563 C -2.73545 2.24044 -0.61788 C -1.66176 3.10465 0.06995 C -0.3103 2.46858 -0.10984 H 0.33535 0.49949 0.45061 H -1.87566 -0.29867 1.29514 H -3.95059 0.61371 0.1032 H -3.20726 2.48474 -1.54665 H -1.69789 4.117 -0.27463 H 0.31881 2.8803 0.65148 H 0.14754 2.62923 -1.0635 H -0.82248 0.47946 -0.85988 C -2.76776 1.54462 3.23143 C -1.68706 1.66522 2.15199 C -1.98074 3.04255 1.59476 C -3.48174 3.18486 1.82592 O -3.93168 2.37785 2.94961 H -0.69993 1.52709 2.54109 H -1.44716 3.78662 2.14842 O -4.24148 3.89382 1.11617 O -2.65472 0.82399 4.25685 Iteration 1 RMS(Cart)= 0.12837866 RMS(Int)= 0.34202948 Iteration 2 RMS(Cart)= 0.04009003 RMS(Int)= 0.34130411 Iteration 3 RMS(Cart)= 0.03748714 RMS(Int)= 0.34058892 Iteration 4 RMS(Cart)= 0.02605349 RMS(Int)= 0.34082910 Iteration 5 RMS(Cart)= 0.00038162 RMS(Int)= 0.34102035 Iteration 6 RMS(Cart)= 0.00011229 RMS(Int)= 0.34108101 Iteration 7 RMS(Cart)= 0.00003787 RMS(Int)= 0.34110057 Iteration 8 RMS(Cart)= 0.00001301 RMS(Int)= 0.34110695 Iteration 9 RMS(Cart)= 0.00000453 RMS(Int)= 0.34110905 Iteration 10 RMS(Cart)= 0.00000159 RMS(Int)= 0.34110974 Iteration 11 RMS(Cart)= 0.00000057 RMS(Int)= 0.34110998 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.34111006 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.34111009 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.34111010 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.34111010 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34111010 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34111010 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34111010 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34111010 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34111010 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.7907 2.8616 0.0814 0.0709 0.8705 2 2.9174 2.9280 0.0161 0.0106 0.6555 3 2.0220 2.0220 0.0000 0.0000 4 2.0220 2.0220 0.0000 0.0000 5 2.7487 2.8282 0.0833 0.0795 0.9547 6 2.0220 2.0220 0.0000 0.0000 7 4.3679 3.6087 -0.7678 -0.7592 0.9888 8 2.6468 2.6048 -0.0381 -0.0420 1.1022 9 2.0220 2.0220 0.0000 0.0000 10 2.5341 2.7199 0.1884 0.1858 0.9862 11 2.0220 2.0220 0.0000 0.0000 12 3.0042 2.9300 -0.0806 -0.0742 0.9208 13 2.0220 2.0220 0.0000 0.0000 14 4.4128 3.6786 -0.7333 -0.7342 1.0012 15 2.0220 2.0220 0.0000 0.0000 16 2.0220 2.0220 0.0000 0.0000 17 2.8826 2.8878 0.0064 0.0052 18 2.7050 2.7305 0.0260 0.0255 0.9824 19 2.3780 2.3780 0.0000 0.0000 20 2.5607 2.7113 0.1507 0.1506 0.9993 21 2.0220 2.0220 0.0000 0.0000 22 2.9143 2.9097 -0.0159 -0.0047 0.2931 23 2.0220 2.0220 0.0000 0.0000 24 2.7424 2.7458 0.0034 0.0034 25 2.3780 2.3780 0.0000 0.0000 26 1.8123 1.8643 0.0482 0.0520 1.0790 27 2.0265 2.0073 -0.0199 -0.0193 0.9695 28 1.8493 1.8387 -0.0075 -0.0105 29 1.9241 1.9072 -0.0204 -0.0168 0.8259 30 1.9519 1.9388 -0.0068 -0.0131 31 1.8987 1.9068 0.0072 0.0081 32 1.7998 1.8118 0.0157 0.0120 0.7634 33 1.9821 1.9551 -0.0278 -0.0270 0.9697 34 1.9327 1.9076 -0.0257 -0.0251 0.9749 35 1.8917 1.9138 0.0267 0.0220 0.8262 36 1.9442 1.9363 -0.0182 -0.0079 0.4344 37 1.9110 1.9359 0.0276 0.0249 0.9021 38 2.0758 2.0252 -0.0680 -0.0506 0.7440 39 2.1035 2.1285 0.0337 0.0250 0.7423 40 2.1038 2.1294 0.0343 0.0257 0.7483 41 1.9015 1.9207 0.0164 0.0192 1.1691 42 2.1910 2.1809 -0.0079 -0.0101 43 2.1907 2.1813 -0.0086 -0.0094 44 1.9375 1.9290 -0.0122 -0.0084 0.6912 45 1.9857 1.9617 -0.0214 -0.0240 1.1196 46 1.8608 1.8550 -0.0074 -0.0058 47 1.8803 1.8818 0.0466 0.0015 0.0331 48 1.8819 1.8694 -0.0117 -0.0125 1.0708 49 1.9154 1.9652 0.0042 0.0498 50 1.9403 1.8912 -0.0559 -0.0491 0.8786 51 1.9362 1.9599 0.0176 0.0238 1.3513 52 1.8675 1.8719 0.0144 0.0045 0.3118 53 1.8229 1.8345 0.0161 0.0116 0.7211 54 1.9801 1.9967 0.0162 0.0167 1.0289 55 1.9181 1.9116 -0.0083 -0.0065 56 1.9413 1.9539 0.0106 0.0127 1.1996 57 2.1707 2.1519 -0.0053 -0.0188 58 2.1707 2.1742 -0.0051 0.0035 59 1.8105 1.9155 0.1074 0.1050 0.9772 60 1.7654 1.7942 0.0393 0.0287 0.7317 61 2.0601 1.9509 -0.1051 -0.1091 1.0382 62 1.9049 1.8452 -0.0694 -0.0597 0.8597 63 1.9717 1.9636 -0.0032 -0.0082 64 1.9350 1.9843 0.0402 0.0494 1.2281 65 1.7553 1.8455 0.0900 0.0902 1.0026 66 2.1469 2.0282 -0.1115 -0.1187 1.0644 67 1.8353 1.8893 0.0607 0.0541 0.8907 68 1.7931 1.7911 -0.0003 -0.0019 69 2.0675 1.9980 -0.0721 -0.0695 0.9642 70 1.8810 1.9135 0.0223 0.0325 1.4561 71 1.9631 1.9520 -0.0069 -0.0111 72 2.1607 2.1658 0.0030 0.0051 73 2.1590 2.1652 0.0040 0.0062 74 1.7578 1.7831 0.0170 0.0253 1.4870 75 1.1984 1.2223 0.0273 0.0238 0.8737 76 -3.0415 -2.9975 0.0544 0.0440 0.8099 77 -0.8831 -0.8447 0.0521 0.0384 0.7363 78 -2.9700 -2.9415 0.0238 0.0285 1.2006 79 -0.9268 -0.8780 0.0508 0.0487 0.9583 80 1.2317 1.2747 0.0486 0.0431 0.8861 81 -0.8604 -0.8409 0.0157 0.0195 1.2411 82 1.1829 1.2225 0.0428 0.0397 0.9274 83 -2.9419 -2.9079 0.0405 0.0340 0.8391 84 -0.4261 -0.4451 -0.0228 -0.0189 0.8296 85 1.5942 1.5734 -0.0272 -0.0208 0.7629 86 -2.5969 -2.6089 -0.0173 -0.0120 0.6941 87 -2.6082 -2.6267 -0.0166 -0.0185 1.1151 88 -0.5879 -0.6083 -0.0210 -0.0203 0.9684 89 1.5042 1.4926 -0.0110 -0.0115 1.0459 90 1.5602 1.5514 -0.0078 -0.0088 91 -2.7027 -2.7133 -0.0122 -0.0106 0.8737 92 -0.6106 -0.6124 -0.0022 -0.0019 93 -1.0248 -0.8779 0.1637 0.1469 0.8971 94 2.1023 2.2604 0.1639 0.1580 0.9644 95 -3.1309 -2.9697 0.1743 0.1612 0.9249 96 -0.0038 0.1686 0.1745 0.1724 0.9881 97 1.0487 1.1692 0.1337 0.1205 0.9008 98 -2.1074 -1.9758 0.1339 0.1316 0.9831 99 -2.6488 -2.8646 -0.2105 -0.2159 1.0254 100 1.6606 1.4614 -0.1938 -0.1992 1.0279 101 -0.4527 -0.6734 -0.2107 -0.2207 1.0475 102 1.6422 1.4310 -0.2050 -0.2112 1.0304 103 -0.3317 -0.5262 -0.1882 -0.1945 1.0333 104 -2.4449 -2.6610 -0.2051 -0.2160 1.0531 105 -0.4500 -0.7005 -0.2451 -0.2505 1.0220 106 -2.4239 -2.6577 -0.2284 -0.2338 1.0238 107 1.7461 1.4907 -0.2453 -0.2553 1.0410 108 -0.1556 -0.2894 -0.1596 -0.1337 0.8379 109 2.9962 2.8260 -0.1562 -0.1702 1.0899 110 3.0005 2.8556 -0.1597 -0.1449 0.9070 111 -0.1309 -0.3122 -0.1563 -0.1814 1.1603 112 1.0046 1.1333 0.1622 0.1287 0.7936 113 3.1289 -3.0465 -2.9434 -6.1754 2.0981 114 -1.0406 -0.8894 0.1861 0.1513 0.8126 115 -2.1472 -1.9820 0.1588 0.1652 1.0404 116 -0.0230 0.1213 0.1948 0.1442 0.7405 117 2.0907 2.2785 0.1827 0.1877 1.0274 118 -0.7165 -0.7086 0.0081 0.0079 119 -2.8056 -2.8072 0.0072 -0.0016 120 1.3891 1.3786 -0.0030 -0.0105 121 -2.9013 -2.8590 0.0112 0.0423 3.7845 122 1.2928 1.3256 0.0102 0.0328 3.2173 123 -0.7956 -0.7718 0.0000 0.0238 124 1.3157 1.3050 -0.0134 -0.0107 0.7983 125 -0.7734 -0.7935 -0.0144 -0.0202 1.4051 126 -2.8618 -2.8910 -0.0245 -0.0291 1.1884 127 1.6077 1.4182 -0.1930 -0.1895 0.9817 128 -0.3622 -0.5552 -0.1946 -0.1929 0.9917 129 -2.5190 -2.7163 -0.1924 -0.1973 1.0258 130 -0.4740 -0.6443 -0.1694 -0.1703 1.0050 131 -2.4439 -2.6176 -0.1710 -0.1737 1.0161 132 1.6825 1.5044 -0.1688 -0.1781 1.0553 133 -2.5175 -2.7100 -0.2210 -0.1925 0.8709 134 1.7957 1.5998 -0.2225 -0.1959 0.8804 135 -0.3610 -0.5614 -0.2204 -0.2003 0.9091 136 -1.8285 -1.6816 0.1431 0.1469 1.0267 137 0.0424 0.2421 0.2003 0.1997 0.9969 138 2.2035 2.4176 0.2007 0.2140 1.0667 139 1.2794 1.3793 0.1692 0.0999 0.5903 140 -3.1329 -2.9802 0.2264 0.1527 0.6742 141 -0.9717 -0.8047 0.2268 0.1670 0.7366 142 0.1690 0.0246 -0.1666 -0.1443 0.8663 143 -2.9390 -3.0351 2.9488 -0.0961 -0.0326 144 -0.5459 -0.4999 0.0505 0.0461 0.9121 145 1.6813 1.6335 -0.0357 -0.0479 1.3418 146 -2.5322 -2.5779 -0.0447 -0.0457 1.0223 147 -2.4473 -2.5085 -0.0578 -0.0612 1.0585 148 -0.2200 -0.3751 -0.1440 -0.1551 1.0773 149 1.8496 1.6967 -0.1530 -0.1530 0.9996 150 1.6532 1.6122 -0.0301 -0.0410 1.3621 151 -2.4028 -2.5376 -0.1162 -0.1349 1.1604 152 -0.3331 -0.4658 -0.1253 -0.1328 1.0594 153 2.3024 2.4323 0.1130 0.1298 1.1494 154 -0.8655 -0.7294 0.1369 0.1361 0.9942 155 0.3515 0.4280 0.0570 0.0765 1.3419 156 -2.8164 -2.7337 0.0810 0.0828 1.0224 157 -1.8448 -1.7023 0.1302 0.1425 1.0948 158 1.2705 1.4193 0.1541 0.1488 0.9654 159 -0.3140 -0.2743 0.0617 0.0397 0.6439 160 2.8539 2.8874 0.0377 0.0335 0.8866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 1.4768 1.563 calculate D2E/DX2 analyti! ! R2 R(1,6) 1.5494 1.5438 1.5609 calculate D2E/DX2 analyti! ! R3 R(1,7) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R4 R(1,14) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.4966 1.4545 1.5427 calculate D2E/DX2 analyti! ! R6 R(2,8) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R7 R(2,16) 1.9097 2.3114 1.4988 calculate D2E/DX2 analyti! ! R8 R(3,4) 1.3784 1.4006 1.3603 calculate D2E/DX2 analyti! ! R9 R(3,9) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R10 R(4,5) 1.4393 1.341 1.5404 calculate D2E/DX2 analyti! ! R11 R(4,10) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R12 R(5,6) 1.5505 1.5897 1.5044 calculate D2E/DX2 analyti! ! R13 R(5,11) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R14 R(5,17) 1.9466 2.3351 1.5591 calculate D2E/DX2 analyti! ! R15 R(6,12) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R16 R(6,13) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R17 R(15,16) 1.5281 1.5254 1.5322 calculate D2E/DX2 analyti! ! R18 R(15,19) 1.4449 1.4314 1.4589 calculate D2E/DX2 analyti! ! R19 R(15,23) 1.2584 1.2584 1.2584 calculate D2E/DX2 analyti! ! R20 R(16,17) 1.4347 1.3551 1.5145 calculate D2E/DX2 analyti! ! R21 R(16,20) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R22 R(17,18) 1.5397 1.5422 1.5254 calculate D2E/DX2 analyti! ! R23 R(17,21) 1.07 1.07 1.07 calculate D2E/DX2 analyti! ! R24 R(18,19) 1.453 1.4512 1.4548 calculate D2E/DX2 analyti! ! R25 R(18,22) 1.2584 1.2584 1.2584 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 106.817 103.8372 109.3607 calculate D2E/DX2 analyti! ! A2 A(2,1,7) 115.0078 116.1116 113.8346 calculate D2E/DX2 analyti! ! A3 A(2,1,14) 105.3521 105.9558 105.0962 calculate D2E/DX2 analyti! ! A4 A(6,1,7) 109.276 110.2404 107.905 calculate D2E/DX2 analyti! ! A5 A(6,1,14) 111.0854 111.8377 111.0561 calculate D2E/DX2 analyti! ! A6 A(7,1,14) 109.2508 108.7852 109.6115 calculate D2E/DX2 analyti! ! A7 A(1,2,3) 103.8098 103.1238 104.9209 calculate D2E/DX2 analyti! ! A8 A(1,2,8) 112.02 113.5673 110.3761 calculate D2E/DX2 analyti! ! A9 A(1,2,16) 109.2984 110.7344 107.7885 calculate D2E/DX2 analyti! ! A10 A(3,2,8) 109.6503 108.3871 111.445 calculate D2E/DX2 analyti! ! A11 A(3,2,16) 110.9428 111.3966 109.3075 calculate D2E/DX2 analyti! ! A12 A(8,2,16) 110.9189 109.4924 112.6549 calculate D2E/DX2 analyti! ! A13 A(2,3,4) 116.0371 118.9343 111.1467 calculate D2E/DX2 analyti! ! A14 A(2,3,9) 121.9551 120.5233 124.3809 calculate D2E/DX2 analyti! ! A15 A(4,3,9) 122.0075 120.5371 124.4669 calculate D2E/DX2 analyti! ! A16 A(3,4,5) 110.048 108.9466 110.8309 calculate D2E/DX2 analyti! ! A17 A(3,4,10) 124.9543 125.5328 124.6306 calculate D2E/DX2 analyti! ! A18 A(5,4,10) 124.9792 125.5178 124.5307 calculate D2E/DX2 analyti! ! A19 A(4,5,6) 110.5244 111.0085 109.6077 calculate D2E/DX2 analyti! ! A20 A(4,5,11) 112.3946 113.7694 111.3135 calculate D2E/DX2 analyti! ! A21 A(4,5,17) 106.2835 106.6153 105.7695 calculate D2E/DX2 analyti! ! A22 A(6,5,11) 107.8217 107.7332 113.0707 calculate D2E/DX2 analyti! ! A23 A(6,5,17) 107.1107 107.8266 106.4894 calculate D2E/DX2 analyti! ! A24 A(11,5,17) 112.5991 109.7431 110.227 calculate D2E/DX2 analyti! ! A25 A(1,6,5) 108.3568 111.1719 104.7637 calculate D2E/DX2 analyti! ! A26 A(1,6,12) 112.2962 110.9336 112.9504 calculate D2E/DX2 analyti! ! A27 A(1,6,13) 107.2547 106.997 108.6499 calculate D2E/DX2 analyti! ! A28 A(5,6,12) 105.1077 104.4428 106.287 calculate D2E/DX2 analyti! ! A29 A(5,6,13) 114.4032 113.4491 115.3036 calculate D2E/DX2 analyti! ! A30 A(12,6,13) 109.5253 109.9003 108.9533 calculate D2E/DX2 analyti! ! A31 A(16,15,19) 111.9522 111.2256 112.4371 calculate D2E/DX2 analyti! ! A32 A(16,15,23) 123.2975 124.3718 123.765 calculate D2E/DX2 analyti! ! A33 A(19,15,23) 124.5747 124.3724 123.7887 calculate D2E/DX2 analyti! ! A34 A(2,16,15) 109.7506 103.7346 116.0473 calculate D2E/DX2 analyti! ! A35 A(2,16,17) 102.7983 101.1522 105.6515 calculate D2E/DX2 analyti! ! A36 A(2,16,20) 111.7811 118.0325 105.9897 calculate D2E/DX2 analyti! ! A37 A(15,16,17) 105.7221 109.1412 101.1872 calculate D2E/DX2 analyti! ! A38 A(15,16,20) 112.5043 112.9727 112.6033 calculate D2E/DX2 analyti! ! A39 A(17,16,20) 113.6948 110.866 115.4729 calculate D2E/DX2 analyti! ! A40 A(5,17,16) 105.7384 100.5713 110.879 calculate D2E/DX2 analyti! ! A41 A(5,17,18) 116.2085 123.0072 110.2329 calculate D2E/DX2 analyti! ! A42 A(5,17,21) 108.2502 105.1532 112.1075 calculate D2E/DX2 analyti! ! A43 A(16,17,18) 102.6233 102.7343 102.7034 calculate D2E/DX2 analyti! ! A44 A(16,17,21) 114.4785 118.4594 110.2016 calculate D2E/DX2 analyti! ! A45 A(18,17,21) 109.6341 107.7725 110.3295 calculate D2E/DX2 analyti! ! A46 A(17,18,19) 111.8422 112.4801 111.694 calculate D2E/DX2 analyti! ! A47 A(17,18,22) 124.0901 123.7994 124.1378 calculate D2E/DX2 analyti! ! A48 A(19,18,22) 124.0571 123.7021 124.1558 calculate D2E/DX2 analyti! ! A49 A(15,19,18) 102.1657 100.7134 102.6668 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) 70.0305 68.6647 71.791 calculate D2E/DX2 analyti! ! D2 D(6,1,2,8) -171.7436 -174.2659 -168.0372 calculate D2E/DX2 analyti! ! D3 D(6,1,2,16) -48.398 -50.5974 -44.6228 calculate D2E/DX2 analyti! ! D4 D(7,1,2,3) -168.5344 -170.1688 -167.4463 calculate D2E/DX2 analyti! ! D5 D(7,1,2,8) -50.3085 -53.0994 -47.2745 calculate D2E/DX2 analyti! ! D6 D(7,1,2,16) 73.0371 70.5691 76.1398 calculate D2E/DX2 analyti! ! D7 D(14,1,2,3) -48.1804 -49.2962 -47.498 calculate D2E/DX2 analyti! ! D8 D(14,1,2,8) 70.0455 67.7731 72.6738 calculate D2E/DX2 analyti! ! D9 D(14,1,2,16) -166.6088 -168.5584 -163.9118 calculate D2E/DX2 analyti! ! D10 D(2,1,6,5) -25.5011 -24.416 -27.032 calculate D2E/DX2 analyti! ! D11 D(2,1,6,12) 90.1482 91.3393 88.2167 calculate D2E/DX2 analyti! ! D12 D(2,1,6,13) -149.4797 -148.7919 -150.7736 calculate D2E/DX2 analyti! ! D13 D(7,1,6,5) -150.4999 -149.4407 -151.3405 calculate D2E/DX2 analyti! ! D14 D(7,1,6,12) -34.8506 -33.6855 -36.0917 calculate D2E/DX2 analyti! ! D15 D(7,1,6,13) 85.5216 86.1833 84.918 calculate D2E/DX2 analyti! ! D16 D(14,1,6,5) 88.8899 89.3939 88.5042 calculate D2E/DX2 analyti! ! D17 D(14,1,6,12) -155.4607 -154.8508 -156.2471 calculate D2E/DX2 analyti! ! D18 D(14,1,6,13) -35.0886 -34.982 -35.2374 calculate D2E/DX2 analyti! ! D19 D(1,2,3,4) -50.2987 -58.7142 -39.9519 calculate D2E/DX2 analyti! ! D20 D(1,2,3,9) 129.5086 120.4535 139.2332 calculate D2E/DX2 analyti! ! D21 D(8,2,3,4) -170.1491 -179.387 -159.4111 calculate D2E/DX2 analyti! ! D22 D(8,2,3,9) 9.6582 -0.2192 19.774 calculate D2E/DX2 analyti! ! D23 D(16,2,3,4) 66.9899 60.0884 75.4118 calculate D2E/DX2 analyti! ! D24 D(16,2,3,9) -113.2028 -120.7439 -105.4031 calculate D2E/DX2 analyti! ! D25 D(1,2,16,15) -164.1323 -151.7633 -175.8875 calculate D2E/DX2 analyti! ! D26 D(1,2,16,17) 83.7317 95.1434 72.9386 calculate D2E/DX2 analyti! ! D27 D(1,2,16,20) -38.5823 -25.938 -50.0796 calculate D2E/DX2 analyti! ! D28 D(3,2,16,15) 81.9882 94.0897 70.601 calculate D2E/DX2 analyti! ! D29 D(3,2,16,17) -30.1478 -19.0036 -40.573 calculate D2E/DX2 analyti! ! D30 D(3,2,16,20) -152.4617 -140.085 -163.5912 calculate D2E/DX2 analyti! ! D31 D(8,2,16,15) -40.1366 -25.7833 -53.8717 calculate D2E/DX2 analyti! ! D32 D(8,2,16,17) -152.2726 -138.8765 -165.0456 calculate D2E/DX2 analyti! ! D33 D(8,2,16,20) 85.4135 100.042 71.9361 calculate D2E/DX2 analyti! ! D34 D(2,3,4,5) -16.5799 -8.918 -27.2061 calculate D2E/DX2 analyti! ! D35 D(2,3,4,10) 161.9176 171.6697 153.7736 calculate D2E/DX2 analyti! ! D36 D(9,3,4,5) 163.6129 171.9143 153.6096 calculate D2E/DX2 analyti! ! D37 D(9,3,4,10) -17.8896 -7.498 -25.4107 calculate D2E/DX2 analyti! ! D38 D(3,4,5,6) 64.934 57.5602 76.1446 calculate D2E/DX2 analyti! ! D39 D(3,4,5,11) -174.5539 179.2722 -158.016 calculate D2E/DX2 analyti! ! D40 D(3,4,5,17) -50.956 -59.6221 -38.2925 calculate D2E/DX2 analyti! ! D41 D(10,4,5,6) -113.5629 -123.0274 -104.8339 calculate D2E/DX2 analyti! ! D42 D(10,4,5,11) 6.9491 -1.3154 21.0055 calculate D2E/DX2 analyti! ! D43 D(10,4,5,17) 130.547 119.7903 140.729 calculate D2E/DX2 analyti! ! D44 D(4,5,6,1) -40.5995 -41.0541 -40.1214 calculate D2E/DX2 analyti! ! D45 D(4,5,6,12) -160.8397 -160.7505 -159.9299 calculate D2E/DX2 analyti! ! D46 D(4,5,6,13) 78.9862 79.5897 79.2449 calculate D2E/DX2 analyti! ! D47 D(11,5,6,1) -163.8064 -166.2309 -164.9496 calculate D2E/DX2 analyti! ! D48 D(11,5,6,12) 75.9534 74.0727 75.2418 calculate D2E/DX2 analyti! ! D49 D(11,5,6,13) -44.2207 -45.5871 -45.5834 calculate D2E/DX2 analyti! ! D50 D(17,5,6,1) 74.7734 75.3852 73.8526 calculate D2E/DX2 analyti! ! D51 D(17,5,6,12) -45.4667 -44.3112 -45.956 calculate D2E/DX2 analyti! ! D52 D(17,5,6,13) -165.6409 -163.9709 -166.7812 calculate D2E/DX2 analyti! ! D53 D(4,5,17,16) 81.2576 92.1155 69.9944 calculate D2E/DX2 analyti! ! D54 D(4,5,17,18) -31.8082 -20.7533 -43.0491 calculate D2E/DX2 analyti! ! D55 D(4,5,17,21) -155.6342 -144.3274 -166.3728 calculate D2E/DX2 analyti! ! D56 D(6,5,17,16) -36.9129 -27.1565 -46.5731 calculate D2E/DX2 analyti! ! D57 D(6,5,17,18) -149.9788 -140.0253 -159.6166 calculate D2E/DX2 analyti! ! D58 D(6,5,17,21) 86.1952 96.4006 77.0597 calculate D2E/DX2 analyti! ! D59 D(11,5,17,16) -155.2722 -144.2435 -169.5706 calculate D2E/DX2 analyti! ! D60 D(11,5,17,18) 91.6619 102.8877 77.3859 calculate D2E/DX2 analyti! ! D61 D(11,5,17,21) -32.1641 -20.6864 -45.9378 calculate D2E/DX2 analyti! ! D62 D(19,15,16,2) -96.3491 -104.7651 -88.3704 calculate D2E/DX2 analyti! ! D63 D(19,15,16,17) 13.8685 2.4281 25.3806 calculate D2E/DX2 analyti! ! D64 D(19,15,16,20) 138.5158 126.2519 149.2451 calculate D2E/DX2 analyti! ! D65 D(23,15,16,2) 79.0296 73.3067 92.6964 calculate D2E/DX2 analyti! ! D66 D(23,15,16,17) -170.7528 -179.5001 -153.5526 calculate D2E/DX2 analyti! ! D67 D(23,15,16,20) -46.1055 -55.6763 -29.6881 calculate D2E/DX2 analyti! ! D68 D(16,15,19,18) 1.412 9.6821 -9.4107 calculate D2E/DX2 analyti! ! D69 D(23,15,19,18) -173.8966 -168.3897 169.5221 calculate D2E/DX2 analyti! ! D70 D(2,16,17,5) -28.6394 -31.2788 -25.4914 calculate D2E/DX2 analyti! ! D71 D(2,16,17,18) 93.5906 96.3324 92.2457 calculate D2E/DX2 analyti! ! D72 D(2,16,17,21) -147.7043 -145.0837 -150.2105 calculate D2E/DX2 analyti! ! D73 D(15,16,17,5) -143.7237 -140.2189 -146.8414 calculate D2E/DX2 analyti! ! D74 D(15,16,17,18) -21.4938 -12.6077 -29.1043 calculate D2E/DX2 analyti! ! D75 D(15,16,17,21) 97.2114 105.9762 88.4395 calculate D2E/DX2 analyti! ! D76 D(20,16,17,5) 92.374 94.7212 91.2747 calculate D2E/DX2 analyti! ! D77 D(20,16,17,18) -145.396 -137.6676 -150.9882 calculate D2E/DX2 analyti! ! D78 D(20,16,17,21) -26.6908 -19.0837 -33.4444 calculate D2E/DX2 analyti! ! D79 D(5,17,18,19) 139.3595 131.9202 144.8646 calculate D2E/DX2 analyti! ! D80 D(5,17,18,22) -41.789 -49.5882 -33.898 calculate D2E/DX2 analyti! ! D81 D(16,17,18,19) 24.5215 20.1378 26.6711 calculate D2E/DX2 analyti! ! D82 D(16,17,18,22) -156.6271 -161.3707 -152.0915 calculate D2E/DX2 analyti! ! D83 D(21,17,18,19) -97.5329 -105.6988 -90.782 calculate D2E/DX2 analyti! ! D84 D(21,17,18,22) 81.3185 72.7928 90.4554 calculate D2E/DX2 analyti! ! D85 D(17,18,19,15) -15.7147 -17.9909 -10.9209 calculate D2E/DX2 analyti! ! D86 D(22,18,19,15) 165.4334 163.5158 167.8414 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841547 -0.849763 0.231564 2 6 0 -0.431427 -0.944179 1.046247 3 6 0 -1.500483 -0.518801 0.089132 4 6 0 -1.275811 0.663844 -0.582316 5 6 0 -0.238132 1.414616 0.074354 6 6 0 1.112723 0.657569 -0.003253 7 1 0 1.702030 -1.297262 0.683464 8 1 0 -0.622259 -1.943408 1.377947 9 1 0 -2.385103 -1.100230 -0.066715 10 1 0 -1.780753 0.967098 -1.475608 11 1 0 -0.096978 2.381808 -0.360978 12 1 0 1.717405 1.086285 0.768409 13 1 0 1.616141 0.746820 -0.943202 14 1 0 0.626264 -1.350191 -0.689373 15 6 0 -1.392897 -0.098617 3.559194 16 6 0 -0.323623 0.256905 2.526989 17 6 0 -0.736438 1.505764 1.953932 18 6 0 -2.245866 1.532339 2.256739 19 8 0 -2.581261 0.708929 3.405980 20 1 0 0.659855 0.281101 2.947806 21 1 0 -0.268389 2.366849 2.383308 22 8 0 -3.084805 2.204274 1.602327 23 8 0 -1.274575 -1.046921 4.377905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514293 0.000000 3 C 2.369583 1.496628 0.000000 4 C 2.727015 2.439455 1.378394 0.000000 5 C 2.513530 2.558486 2.309080 1.439323 0.000000 6 C 1.549427 2.459968 2.867268 2.457732 1.550468 7 H 1.070000 2.192696 3.348928 3.783605 3.389620 8 H 2.157077 1.070000 2.112303 3.326789 3.622600 9 H 3.250072 2.253860 1.070000 2.146703 3.309657 10 H 3.618270 3.439973 2.175973 1.070000 2.232114 11 H 3.416868 3.626889 3.253607 2.095241 1.070000 12 H 2.191714 2.969420 3.659579 3.310929 2.100866 13 H 2.128180 3.318120 3.518644 2.915563 2.218040 14 H 1.070000 2.072663 2.412536 2.772307 2.995766 15 C 4.078000 2.820337 3.497064 4.212738 3.970826 16 C 2.802019 1.909666 2.816002 3.277200 2.713488 17 C 3.317393 2.630427 2.856590 2.726225 1.946645 18 C 4.394071 3.300094 3.075921 3.123383 2.967769 19 O 4.921590 3.594843 3.698227 4.196753 4.133761 20 H 2.947853 2.511600 3.671365 4.044138 3.216824 21 H 4.025984 3.574523 3.886936 3.565115 2.497785 22 O 5.159687 4.154804 3.494993 3.227700 3.325930 23 O 4.659291 3.438227 4.327069 5.246953 5.064971 6 7 8 9 10 6 C 0.000000 7 H 2.154118 0.000000 8 H 3.418034 2.510405 0.000000 9 H 3.915184 4.160077 2.430147 0.000000 10 H 3.261263 4.681740 4.237443 2.573726 0.000000 11 H 2.136433 4.226446 4.691191 4.176924 2.465543 12 H 1.070000 2.385109 3.876158 4.723225 4.157755 13 H 1.070000 2.613750 4.199464 4.493303 3.445412 14 H 2.176810 1.744923 2.486871 3.085209 3.432451 15 C 4.420518 4.391486 2.958880 3.890361 5.160950 16 C 2.936962 3.149173 2.500172 3.580337 4.318378 17 C 2.823013 3.926470 3.498797 3.686775 3.625258 18 C 4.141606 5.105655 3.935630 3.514006 3.803451 19 O 5.027030 5.457424 3.871111 3.920605 4.953521 20 H 3.009247 2.950357 3.009437 4.501908 5.098406 21 H 3.244192 4.494188 4.440077 4.743809 4.374674 22 O 4.752834 6.001571 4.828845 3.767630 3.564385 23 O 5.272478 4.750973 3.198274 4.581568 6.210967 11 12 13 14 15 11 H 0.000000 12 H 2.499176 0.000000 13 H 2.438636 1.747885 0.000000 14 H 3.815591 3.041732 2.332754 0.000000 15 C 4.816603 4.343553 5.480935 4.867625 0.000000 16 C 3.592622 2.818913 4.005612 3.718875 1.528133 17 C 2.556398 2.757313 3.808413 4.123166 2.362592 18 C 3.491670 4.256948 5.076589 5.023712 2.254764 19 O 4.812501 5.057441 6.044419 5.594650 1.444926 20 H 3.991719 2.552745 4.033773 3.986391 2.175263 21 H 2.749675 2.862014 4.152302 4.904911 2.953937 22 O 3.579553 5.000654 5.541009 5.626557 3.463406 23 O 5.966568 5.150823 6.315689 5.420560 1.258400 16 17 18 19 20 16 C 0.000000 17 C 1.434733 0.000000 18 C 2.322667 1.539731 0.000000 19 O 2.464524 2.479266 1.453014 0.000000 20 H 1.070000 2.106471 3.238268 3.301180 0.000000 21 H 2.115551 1.070000 2.150079 3.023893 2.351731 22 O 3.503052 2.475150 1.258400 2.396409 4.419432 23 O 2.455639 3.561101 3.477835 2.394802 2.747880 21 22 23 21 H 0.000000 22 O 2.927210 0.000000 23 O 4.079786 4.642310 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.167892 -1.388502 0.156299 2 6 0 -0.806413 -1.090095 0.748256 3 6 0 -1.015096 0.188559 1.497517 4 6 0 -1.628137 1.206244 0.798612 5 6 0 -1.583309 0.931711 -0.613575 6 6 0 -2.417797 -0.331365 -0.948569 7 1 0 -2.274810 -2.367864 -0.261217 8 1 0 -0.486475 -1.855220 1.424365 9 1 0 -0.709255 0.304320 2.516320 10 1 0 -2.092230 2.061983 1.242716 11 1 0 -1.965995 1.741716 -1.198675 12 1 0 -2.064383 -0.653306 -1.905832 13 1 0 -3.473640 -0.164174 -0.994871 14 1 0 -2.859766 -1.271936 0.964150 15 6 0 1.877698 -0.947412 -0.105846 16 6 0 0.457942 -0.855416 -0.663535 17 6 0 0.272804 0.519115 -1.030754 18 6 0 1.336808 1.240155 -0.182954 19 8 0 2.433884 0.356608 0.173440 20 1 0 0.288159 -1.541691 -1.466717 21 1 0 0.437498 0.727140 -2.067336 22 8 0 1.275386 2.454156 0.142622 23 8 0 2.445886 -2.038130 0.160737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2802437 0.8015586 0.6127358 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 464.2674432855 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) = 0.383398345451E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=1.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.45D-04 Max=4.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=9.36D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.61D-05 Max=3.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=3.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.05D-07 Max=7.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.33D-07 Max=1.52D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.39D-08 Max=2.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.03D-09 Max=6.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.53227 -1.45880 -1.41062 -1.35612 -1.24044 Alpha occ. eigenvalues -- -1.18224 -1.15817 -0.95848 -0.88357 -0.86572 Alpha occ. eigenvalues -- -0.82121 -0.81292 -0.68230 -0.67296 -0.66396 Alpha occ. eigenvalues -- -0.63967 -0.62194 -0.60158 -0.58727 -0.56108 Alpha occ. eigenvalues -- -0.54774 -0.53326 -0.53195 -0.52243 -0.50780 Alpha occ. eigenvalues -- -0.49025 -0.47895 -0.45699 -0.45595 -0.43926 Alpha occ. eigenvalues -- -0.42811 -0.42325 -0.39467 -0.37168 Alpha virt. eigenvalues -- -0.01241 0.00446 0.01583 0.04035 0.04575 Alpha virt. eigenvalues -- 0.06376 0.08932 0.10217 0.11853 0.11975 Alpha virt. eigenvalues -- 0.12621 0.13021 0.13360 0.13911 0.14461 Alpha virt. eigenvalues -- 0.14763 0.15144 0.15388 0.15682 0.16305 Alpha virt. eigenvalues -- 0.16527 0.16786 0.17102 0.17615 0.18300 Alpha virt. eigenvalues -- 0.19218 0.21317 0.21754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158296 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.032828 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.187310 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149481 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.024053 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158866 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.902811 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.883276 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853222 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844016 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.888959 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.911515 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.899059 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902427 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.707474 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.164908 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.162426 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.707906 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.209853 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.855552 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.864307 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.262802 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.268654 Mulliken charges: 1 1 C -0.158296 2 C -0.032828 3 C -0.187310 4 C -0.149481 5 C -0.024053 6 C -0.158866 7 H 0.097189 8 H 0.116724 9 H 0.146778 10 H 0.155984 11 H 0.111041 12 H 0.088485 13 H 0.100941 14 H 0.097573 15 C 0.292526 16 C -0.164908 17 C -0.162426 18 C 0.292094 19 O -0.209853 20 H 0.144448 21 H 0.135693 22 O -0.262802 23 O -0.268654 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036466 2 C 0.083895 3 C -0.040532 4 C 0.006504 5 C 0.086988 6 C 0.030561 15 C 0.292526 16 C -0.020460 17 C -0.026733 18 C 0.292094 19 O -0.209853 22 O -0.262802 23 O -0.268654 APT charges: 1 1 C -0.158296 2 C -0.032828 3 C -0.187310 4 C -0.149481 5 C -0.024053 6 C -0.158866 7 H 0.097189 8 H 0.116724 9 H 0.146778 10 H 0.155984 11 H 0.111041 12 H 0.088485 13 H 0.100941 14 H 0.097573 15 C 0.292526 16 C -0.164908 17 C -0.162426 18 C 0.292094 19 O -0.209853 20 H 0.144448 21 H 0.135693 22 O -0.262802 23 O -0.268654 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036466 2 C 0.083895 3 C -0.040532 4 C 0.006504 5 C 0.086988 6 C 0.030561 15 C 0.292526 16 C -0.020460 17 C -0.026733 18 C 0.292094 19 O -0.209853 22 O -0.262802 23 O -0.268654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0183 Y= -0.7669 Z= -1.6628 Tot= 5.3419 N-N= 4.642674432855D+02 E-N=-8.310313358378D+02 KE=-4.690870313231D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.441 -17.143 89.773 0.932 -2.745 55.534 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006869965 0.051645221 0.029846759 2 6 -0.010622256 0.039202040 0.021741121 3 6 0.007078448 0.033744753 -0.003635127 4 6 -0.015643818 -0.053142340 0.040233769 5 6 0.024095288 0.001517137 0.035195696 6 6 -0.050439922 -0.021864711 0.022683454 7 1 0.024319786 -0.015072970 0.018212412 8 1 -0.002658072 -0.020612077 0.024243605 9 1 -0.010686597 -0.015638412 -0.002718895 10 1 -0.012084865 0.010152233 -0.009224267 11 1 -0.001157263 0.033778850 0.005560715 12 1 0.024234246 0.008783802 0.025664390 13 1 0.009984975 0.010112806 -0.031418075 14 1 -0.000564961 -0.016976409 -0.035152199 15 6 0.004431963 -0.055635003 0.020460433 16 6 -0.023124890 -0.069672329 -0.033128284 17 6 -0.026327768 0.008204601 -0.073434420 18 6 -0.035512358 0.044370852 -0.038099088 19 8 0.052607274 -0.002147897 -0.038797061 20 1 0.025947849 -0.014254250 0.005120388 21 1 0.013473883 0.026987968 -0.001561538 22 8 0.037935145 -0.051088978 0.059921833 23 8 -0.028416125 0.067605113 -0.041715618 ------------------------------------------------------------------- Cartesian Forces: Max 0.073434420 RMS 0.031105341 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.083731177 RMS 0.017824501 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01127 -0.00726 0.00468 0.00558 0.00569 Eigenvalues --- 0.00744 0.01118 0.01484 0.01801 0.02107 Eigenvalues --- 0.02382 0.02636 0.03235 0.03298 0.03510 Eigenvalues --- 0.03642 0.03785 0.03825 0.03979 0.04023 Eigenvalues --- 0.04424 0.04507 0.04843 0.04887 0.05411 Eigenvalues --- 0.06013 0.06804 0.06892 0.07109 0.07516 Eigenvalues --- 0.08417 0.10146 0.10549 0.10654 0.11035 Eigenvalues --- 0.12145 0.15035 0.15387 0.18077 0.20777 Eigenvalues --- 0.22764 0.28818 0.29017 0.30779 0.32516 Eigenvalues --- 0.33136 0.36834 0.38052 0.40049 0.40084 Eigenvalues --- 0.40168 0.40491 0.40739 0.41117 0.41242 Eigenvalues --- 0.43049 0.44518 0.45936 0.50692 0.54078 Eigenvalues --- 0.65227 0.94479 0.954091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R7 D78 A40 A35 1 0.58386 -0.51396 0.13166 -0.12442 0.11772 D23 D21 D24 D22 A21 1 0.11562 0.11328 0.10673 0.10440 -0.09912 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04735 -0.04735 -0.07800 0.00569 2 R2 0.00973 -0.00973 -0.03012 -0.00726 3 R3 0.00000 0.00000 -0.00172 0.00468 4 R4 0.00000 0.00000 -0.00105 0.00558 5 R5 0.04803 -0.04803 -0.00271 -0.01127 6 R6 0.00000 0.00000 0.00765 0.00744 7 R7 -0.44524 0.44524 0.00205 0.01118 8 R8 -0.02231 0.02231 0.00382 0.01484 9 R9 0.00000 0.00000 0.00137 0.01801 10 R10 0.10934 -0.10934 0.00203 0.02107 11 R11 0.00000 0.00000 0.00312 0.02382 12 R12 -0.04651 0.04651 0.00494 0.02636 13 R13 0.00000 0.00000 -0.00384 0.03235 14 R14 -0.42573 0.42573 0.00394 0.03298 15 R15 0.00000 0.00000 0.00602 0.03510 16 R16 0.00000 0.00000 0.00299 0.03642 17 R17 0.00358 -0.00358 -0.00459 0.03785 18 R18 0.01543 -0.01543 -0.00701 0.03825 19 R19 0.00000 0.00000 -0.00329 0.03979 20 R20 0.08633 -0.08633 -0.00993 0.04023 21 R21 0.00000 0.00000 -0.00006 0.04424 22 R22 -0.00886 0.00886 -0.01174 0.04507 23 R23 0.00000 0.00000 0.01262 0.04843 24 R24 0.00228 -0.00228 0.00234 0.04887 25 R25 0.00000 0.00000 -0.00748 0.05411 26 A1 0.02874 -0.02874 0.00117 0.06013 27 A2 -0.01179 0.01179 -0.00272 0.06804 28 A3 -0.00448 0.00448 -0.00091 0.06892 29 A4 -0.01185 0.01185 0.00178 0.07109 30 A5 -0.00435 0.00435 -0.01962 0.07516 31 A6 0.00426 -0.00426 0.00961 0.08417 32 A7 0.00880 -0.00880 -0.00366 0.10146 33 A8 -0.01593 0.01593 -0.00225 0.10549 34 A9 -0.01479 0.01479 0.01722 0.10654 35 A10 0.01510 -0.01510 -0.01675 0.11035 36 A11 -0.00980 0.00980 0.00704 0.12145 37 A12 0.01555 -0.01555 -0.02627 0.15035 38 A13 -0.03801 0.03801 -0.01203 0.15387 39 A14 0.01882 -0.01882 0.00124 0.18077 40 A15 0.01919 -0.01919 -0.00230 0.20777 41 A16 0.01097 -0.01097 0.00512 0.22764 42 A17 -0.00531 0.00531 -0.02242 0.28818 43 A18 -0.00565 0.00565 0.01942 0.29017 44 A19 -0.00701 0.00701 -0.01379 0.30779 45 A20 -0.01269 0.01269 -0.00255 0.32516 46 A21 -0.00336 0.00336 -0.00579 0.33136 47 A22 0.02537 -0.02537 -0.02739 0.36834 48 A23 -0.00744 0.00744 0.00847 0.38052 49 A24 0.00447 -0.00447 -0.00029 0.40049 50 A25 -0.03210 0.03210 0.02031 0.40084 51 A26 0.01031 -0.01031 0.00945 0.40168 52 A27 0.00806 -0.00806 0.01668 0.40491 53 A28 0.00930 -0.00930 0.01154 0.40739 54 A29 0.00920 -0.00920 0.00170 0.41117 55 A30 -0.00469 0.00469 0.00160 0.41242 56 A31 0.00626 -0.00626 -0.00859 0.43049 57 A32 -0.00323 0.00323 0.01359 0.44518 58 A33 -0.00211 0.00211 0.01922 0.45936 59 A34 0.06259 -0.06259 -0.02115 0.50692 60 A35 0.02205 -0.02205 0.00458 0.54078 61 A36 -0.06119 0.06119 0.01040 0.65227 62 A37 -0.04006 0.04006 -0.01898 0.94479 63 A38 -0.00179 0.00179 -0.05585 0.95409 64 A39 0.02391 -0.02391 0.000001000.00000 65 A40 0.05204 -0.05204 0.000001000.00000 66 A41 -0.06469 0.06469 0.000001000.00000 67 A42 0.03518 -0.03518 0.000001000.00000 68 A43 -0.00021 0.00021 0.000001000.00000 69 A44 -0.04159 0.04159 0.000001000.00000 70 A45 0.01347 -0.01347 0.000001000.00000 71 A46 -0.00446 0.00446 0.000001000.00000 72 A47 0.00206 -0.00206 0.000001000.00000 73 A48 0.00265 -0.00265 0.000001000.00000 74 A49 0.01053 -0.01053 0.000001000.00000 75 D1 0.01582 -0.01582 0.000001000.00000 76 D2 0.03105 -0.03105 0.000001000.00000 77 D3 0.02944 -0.02944 0.000001000.00000 78 D4 0.01419 -0.01419 0.000001000.00000 79 D5 0.02941 -0.02941 0.000001000.00000 80 D6 0.02780 -0.02780 0.000001000.00000 81 D7 0.00940 -0.00940 0.000001000.00000 82 D8 0.02463 -0.02463 0.000001000.00000 83 D9 0.02301 -0.02301 0.000001000.00000 84 D10 -0.01307 0.01307 0.000001000.00000 85 D11 -0.01562 0.01562 0.000001000.00000 86 D12 -0.00992 0.00992 0.000001000.00000 87 D13 -0.00970 0.00970 0.000001000.00000 88 D14 -0.01225 0.01225 0.000001000.00000 89 D15 -0.00656 0.00656 0.000001000.00000 90 D16 -0.00448 0.00448 0.000001000.00000 91 D17 -0.00704 0.00704 0.000001000.00000 92 D18 -0.00134 0.00134 0.000001000.00000 93 D19 0.09454 -0.09454 0.000001000.00000 94 D20 0.09471 -0.09471 0.000001000.00000 95 D21 0.10092 -0.10092 0.000001000.00000 96 D22 0.10109 -0.10109 0.000001000.00000 97 D23 0.07748 -0.07748 0.000001000.00000 98 D24 0.07765 -0.07765 0.000001000.00000 99 D25 -0.12283 0.12283 0.000001000.00000 100 D26 -0.11255 0.11255 0.000001000.00000 101 D27 -0.12283 0.12283 0.000001000.00000 102 D28 -0.11954 0.11954 0.000001000.00000 103 D29 -0.10926 0.10926 0.000001000.00000 104 D30 -0.11954 0.11954 0.000001000.00000 105 D31 -0.14277 0.14277 0.000001000.00000 106 D32 -0.13248 0.13248 0.000001000.00000 107 D33 -0.14277 0.14277 0.000001000.00000 108 D34 -0.09174 0.09174 0.000001000.00000 109 D35 -0.09176 0.09176 0.000001000.00000 110 D36 -0.09191 0.09191 0.000001000.00000 111 D37 -0.09193 0.09193 0.000001000.00000 112 D38 0.09185 -0.09185 0.000001000.00000 113 D39 0.11073 -0.11073 0.000001000.00000 114 D40 0.10607 -0.10607 0.000001000.00000 115 D41 0.09186 -0.09186 0.000001000.00000 116 D42 0.11074 -0.11074 0.000001000.00000 117 D43 0.10608 -0.10608 0.000001000.00000 118 D44 0.00423 -0.00423 0.000001000.00000 119 D45 0.00339 -0.00339 0.000001000.00000 120 D46 -0.00244 0.00244 0.000001000.00000 121 D47 0.00768 -0.00768 0.000001000.00000 122 D48 0.00684 -0.00684 0.000001000.00000 123 D49 0.00101 -0.00101 0.000001000.00000 124 D50 -0.00756 0.00756 0.000001000.00000 125 D51 -0.00841 0.00841 0.000001000.00000 126 D52 -0.01424 0.01424 0.000001000.00000 127 D53 -0.11171 0.11171 0.000001000.00000 128 D54 -0.11217 0.11217 0.000001000.00000 129 D55 -0.11170 0.11170 0.000001000.00000 130 D56 -0.09821 0.09821 0.000001000.00000 131 D57 -0.09866 0.09866 0.000001000.00000 132 D58 -0.09819 0.09819 0.000001000.00000 133 D59 -0.12712 0.12712 0.000001000.00000 134 D60 -0.12757 0.12757 0.000001000.00000 135 D61 -0.12711 0.12711 0.000001000.00000 136 D62 0.08310 -0.08310 0.000001000.00000 137 D63 0.11596 -0.11596 0.000001000.00000 138 D64 0.11679 -0.11679 0.000001000.00000 139 D65 0.09510 -0.09510 0.000001000.00000 140 D66 0.12796 -0.12796 0.000001000.00000 141 D67 0.12879 -0.12879 0.000001000.00000 142 D68 -0.09580 0.09580 0.000001000.00000 143 D69 -0.10793 0.10793 0.000001000.00000 144 D70 0.02925 -0.02925 0.000001000.00000 145 D71 -0.02087 0.02087 0.000001000.00000 146 D72 -0.02571 0.02571 0.000001000.00000 147 D73 -0.03391 0.03391 0.000001000.00000 148 D74 -0.08403 0.08403 0.000001000.00000 149 D75 -0.08887 0.08887 0.000001000.00000 150 D76 -0.01805 0.01805 0.000001000.00000 151 D77 -0.06817 0.06817 0.000001000.00000 152 D78 -0.07301 0.07301 0.000001000.00000 153 D79 0.06609 -0.06609 0.000001000.00000 154 D80 0.07929 -0.07929 0.000001000.00000 155 D81 0.03389 -0.03389 0.000001000.00000 156 D82 0.04709 -0.04709 0.000001000.00000 157 D83 0.07604 -0.07604 0.000001000.00000 158 D84 0.08924 -0.08924 0.000001000.00000 159 D85 0.03488 -0.03488 0.000001000.00000 160 D86 0.02170 -0.02170 0.000001000.00000 RFO step: Lambda0=8.089073965D-02 Lambda=-5.30235085D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.06507859 RMS(Int)= 0.00223976 Iteration 2 RMS(Cart)= 0.00291033 RMS(Int)= 0.00064347 Iteration 3 RMS(Cart)= 0.00000490 RMS(Int)= 0.00064346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86160 0.00494 0.00000 -0.03288 -0.03272 2.82888 R2 2.92799 -0.00120 0.00000 -0.01346 -0.01353 2.91446 R3 2.02201 0.03355 0.00000 0.01813 0.01813 2.04014 R4 2.02201 0.03831 0.00000 0.02115 0.02115 2.04316 R5 2.82822 0.00255 0.00000 -0.02319 -0.02334 2.80487 R6 2.02201 0.02724 0.00000 0.01516 0.01516 2.03717 R7 3.60875 -0.07646 0.00000 0.14077 0.14036 3.74910 R8 2.60479 -0.01665 0.00000 -0.00503 -0.00428 2.60051 R9 2.02201 0.01773 0.00000 0.01071 0.01071 2.03271 R10 2.71993 0.02585 0.00000 -0.03806 -0.03732 2.68261 R11 2.02201 0.01628 0.00000 0.00908 0.00908 2.03109 R12 2.92996 -0.00917 0.00000 0.03696 0.03671 2.96667 R13 2.02201 0.02812 0.00000 0.01990 0.01990 2.04190 R14 3.67863 -0.07842 0.00000 -0.12942 -0.12966 3.54897 R15 2.02201 0.03572 0.00000 0.02067 0.02067 2.04268 R16 2.02201 0.03314 0.00000 0.01817 0.01817 2.04017 R17 2.88775 -0.02225 0.00000 -0.02507 -0.02542 2.86233 R18 2.73052 -0.03911 0.00000 -0.02994 -0.02965 2.70087 R19 2.37803 -0.08076 0.00000 -0.02209 -0.02209 2.35594 R20 2.71125 0.04506 0.00000 -0.00726 -0.00800 2.70325 R21 2.02201 0.02554 0.00000 0.01435 0.01435 2.03636 R22 2.90967 -0.02051 0.00000 0.00232 0.00234 2.91201 R23 2.02201 0.02699 0.00000 0.02235 0.02235 2.04436 R24 2.74580 -0.04234 0.00000 -0.03455 -0.03399 2.71181 R25 2.37803 -0.08373 0.00000 -0.02232 -0.02232 2.35571 A1 1.86431 0.00071 0.00000 -0.03491 -0.03504 1.82927 A2 2.00727 -0.00074 0.00000 0.01156 0.01166 2.01892 A3 1.83874 0.00129 0.00000 0.01094 0.01096 1.84970 A4 1.90723 0.00350 0.00000 0.01136 0.01133 1.91855 A5 1.93881 -0.00475 0.00000 0.00693 0.00716 1.94596 A6 1.90679 -0.00039 0.00000 -0.00609 -0.00626 1.90053 A7 1.81182 0.01054 0.00000 0.00553 0.00546 1.81728 A8 1.95512 0.01066 0.00000 0.04579 0.04545 2.00056 A9 1.90762 -0.01851 0.00000 -0.04023 -0.04000 1.86762 A10 1.91376 -0.00092 0.00000 -0.01185 -0.01151 1.90225 A11 1.93632 0.00041 0.00000 0.00337 0.00185 1.93817 A12 1.93590 -0.00149 0.00000 -0.00196 -0.00092 1.93499 A13 2.02523 0.00183 0.00000 0.02308 0.02146 2.04669 A14 2.12852 -0.00622 0.00000 -0.02356 -0.02275 2.10576 A15 2.12943 0.00438 0.00000 0.00048 0.00129 2.13073 A16 1.92070 0.00556 0.00000 -0.00562 -0.00650 1.91420 A17 2.18086 -0.00061 0.00000 0.01132 0.01176 2.19263 A18 2.18130 -0.00496 0.00000 -0.00552 -0.00511 2.17619 A19 1.92901 0.00566 0.00000 -0.00395 -0.00423 1.92479 A20 1.96166 0.01099 0.00000 0.01692 0.01701 1.97867 A21 1.85500 -0.01149 0.00000 0.01137 0.01071 1.86571 A22 1.88184 0.00532 0.00000 -0.03951 -0.03950 1.84234 A23 1.86943 -0.00555 0.00000 0.02058 0.02040 1.88983 A24 1.96522 -0.00564 0.00000 -0.00428 -0.00376 1.96146 A25 1.89118 0.00557 0.00000 0.04017 0.03984 1.93102 A26 1.95994 -0.00183 0.00000 -0.02001 -0.01992 1.94002 A27 1.87195 -0.00005 0.00000 0.00353 0.00379 1.87574 A28 1.83448 0.00004 0.00000 -0.00907 -0.00883 1.82565 A29 1.99671 -0.00501 0.00000 -0.01674 -0.01695 1.97977 A30 1.91158 0.00119 0.00000 0.00120 0.00097 1.91255 A31 1.95393 -0.01038 0.00000 -0.01427 -0.01588 1.93806 A32 2.15195 0.03403 0.00000 0.04784 0.04853 2.20048 A33 2.17424 -0.02338 0.00000 -0.03499 -0.03427 2.13996 A34 1.91551 -0.00515 0.00000 -0.07712 -0.07501 1.84050 A35 1.79417 0.00495 0.00000 -0.01244 -0.01378 1.78038 A36 1.95095 -0.00400 0.00000 0.05453 0.05450 2.00545 A37 1.84520 -0.00734 0.00000 0.03337 0.03117 1.87637 A38 1.96357 0.00687 0.00000 0.02220 0.02312 1.98669 A39 1.98435 0.00403 0.00000 -0.02776 -0.02666 1.95769 A40 1.84548 -0.00221 0.00000 -0.01106 -0.01205 1.83344 A41 2.02822 0.00564 0.00000 0.06436 0.06497 2.09319 A42 1.88932 -0.00673 0.00000 -0.03415 -0.03283 1.85649 A43 1.79111 -0.00577 0.00000 -0.00976 -0.01047 1.78065 A44 1.99803 0.00768 0.00000 0.02651 0.02674 2.02477 A45 1.91348 0.00215 0.00000 -0.02951 -0.02939 1.88409 A46 1.95201 -0.01079 0.00000 -0.00032 -0.00143 1.95058 A47 2.16578 0.03496 0.00000 0.03437 0.03476 2.20054 A48 2.16520 -0.02411 0.00000 -0.03451 -0.03406 2.13115 A49 1.78313 0.03430 0.00000 0.02259 0.02142 1.80455 D1 1.22226 -0.00872 0.00000 -0.01501 -0.01564 1.20662 D2 -2.99749 0.00171 0.00000 -0.00310 -0.00254 -3.00003 D3 -0.84470 -0.00612 0.00000 -0.00298 -0.00225 -0.84696 D4 -2.94148 -0.00421 0.00000 -0.01866 -0.01952 -2.96100 D5 -0.87805 0.00622 0.00000 -0.00675 -0.00642 -0.88447 D6 1.27474 -0.00160 0.00000 -0.00663 -0.00613 1.26861 D7 -0.84091 -0.00424 0.00000 -0.01178 -0.01252 -0.85342 D8 1.22253 0.00619 0.00000 0.00013 0.00058 1.22311 D9 -2.90787 -0.00163 0.00000 0.00025 0.00087 -2.90700 D10 -0.44508 0.00275 0.00000 0.03760 0.03781 -0.40727 D11 1.57338 0.00519 0.00000 0.03990 0.03976 1.61314 D12 -2.60891 0.00552 0.00000 0.03170 0.03157 -2.57734 D13 -2.62672 0.00106 0.00000 0.03876 0.03906 -2.58766 D14 -0.60826 0.00349 0.00000 0.04106 0.04100 -0.56725 D15 1.49263 0.00383 0.00000 0.03286 0.03282 1.52545 D16 1.55142 0.00227 0.00000 0.03451 0.03474 1.58616 D17 -2.71330 0.00470 0.00000 0.03682 0.03669 -2.67662 D18 -0.61241 0.00504 0.00000 0.02861 0.02850 -0.58391 D19 -0.87788 0.01036 0.00000 -0.09702 -0.09726 -0.97514 D20 2.26035 0.00987 0.00000 -0.09588 -0.09576 2.16459 D21 -2.96966 -0.00748 0.00000 -0.14780 -0.14786 -3.11752 D22 0.16857 -0.00798 0.00000 -0.14666 -0.14636 0.02221 D23 1.16919 -0.00524 0.00000 -0.13945 -0.14010 1.02909 D24 -1.97576 -0.00574 0.00000 -0.13831 -0.13860 -2.11436 D25 -2.86465 -0.00773 0.00000 0.07437 0.07431 -2.79034 D26 1.46139 0.00022 0.00000 0.07274 0.07312 1.53451 D27 -0.67339 -0.00557 0.00000 0.08518 0.08549 -0.58790 D28 1.43096 -0.01005 0.00000 0.08892 0.08925 1.52022 D29 -0.52618 -0.00209 0.00000 0.08729 0.08806 -0.43812 D30 -2.66096 -0.00789 0.00000 0.09974 0.10044 -2.56052 D31 -0.70052 -0.00813 0.00000 0.10306 0.10325 -0.59727 D32 -2.65766 -0.00018 0.00000 0.10142 0.10206 -2.55560 D33 1.49075 -0.00597 0.00000 0.11387 0.11443 1.60518 D34 -0.28937 0.00198 0.00000 0.09213 0.09249 -0.19688 D35 2.82599 0.00159 0.00000 0.09922 0.09978 2.92578 D36 2.85558 0.00250 0.00000 0.09105 0.09102 2.94660 D37 -0.31223 0.00211 0.00000 0.09814 0.09830 -0.21393 D38 1.13331 -0.01296 0.00000 -0.08223 -0.08200 1.05131 D39 -3.04654 0.00524 0.00000 -0.12394 -0.12390 3.11275 D40 -0.88935 -0.00285 0.00000 -0.11089 -0.11008 -0.99943 D41 -1.98205 -0.01265 0.00000 -0.08963 -0.08952 -2.07156 D42 0.12128 0.00555 0.00000 -0.13134 -0.13141 -0.01013 D43 2.27848 -0.00255 0.00000 -0.11829 -0.11760 2.16088 D44 -0.70859 0.01502 0.00000 -0.01414 -0.01373 -0.72232 D45 -2.80718 0.01432 0.00000 -0.00616 -0.00566 -2.81284 D46 1.37857 0.01570 0.00000 0.00818 0.00847 1.38704 D47 -2.85896 -0.00567 0.00000 -0.00663 -0.00680 -2.86576 D48 1.32564 -0.00637 0.00000 0.00134 0.00126 1.32690 D49 -0.77180 -0.00499 0.00000 0.01568 0.01540 -0.75640 D50 1.30504 0.00120 0.00000 0.00884 0.00841 1.31345 D51 -0.79354 0.00050 0.00000 0.01681 0.01648 -0.77707 D52 -2.89098 0.00189 0.00000 0.03116 0.03061 -2.86036 D53 1.41821 -0.00813 0.00000 0.08492 0.08399 1.50221 D54 -0.55516 -0.00250 0.00000 0.07095 0.07101 -0.48415 D55 -2.71633 -0.00399 0.00000 0.09121 0.09122 -2.62511 D56 -0.64425 -0.00612 0.00000 0.07353 0.07287 -0.57139 D57 -2.61762 -0.00049 0.00000 0.05956 0.05988 -2.55774 D58 1.50439 -0.00198 0.00000 0.07982 0.08010 1.58449 D59 -2.71001 -0.00586 0.00000 0.11127 0.11053 -2.59949 D60 1.59980 -0.00023 0.00000 0.09730 0.09754 1.69735 D61 -0.56137 -0.00172 0.00000 0.11757 0.11776 -0.44361 D62 -1.68161 -0.00276 0.00000 -0.08214 -0.08018 -1.76179 D63 0.24205 -0.00288 0.00000 -0.11352 -0.11412 0.12793 D64 2.41756 0.00136 0.00000 -0.11101 -0.11009 2.30747 D65 1.37933 -0.00060 0.00000 -0.10290 -0.10177 1.27756 D66 -2.98020 -0.00071 0.00000 -0.13428 -0.13570 -3.11590 D67 -0.80469 0.00352 0.00000 -0.13177 -0.13167 -0.93636 D68 0.02464 0.00109 0.00000 0.08484 0.08502 0.10966 D69 -3.03507 -0.00426 0.00000 0.10136 0.10122 -2.93384 D70 -0.49985 -0.00805 0.00000 -0.05238 -0.05096 -0.55081 D71 1.63346 -0.00539 0.00000 0.01077 0.01206 1.64552 D72 -2.57793 -0.00262 0.00000 -0.01779 -0.01708 -2.59500 D73 -2.50845 -0.00160 0.00000 0.02542 0.02635 -2.48210 D74 -0.37514 0.00105 0.00000 0.08857 0.08936 -0.28578 D75 1.69666 0.00383 0.00000 0.06001 0.06023 1.75689 D76 1.61223 -0.00756 0.00000 -0.00897 -0.00802 1.60421 D77 -2.53764 -0.00490 0.00000 0.05418 0.05499 -2.48265 D78 -0.46584 -0.00213 0.00000 0.02562 0.02585 -0.43999 D79 2.43228 -0.00744 0.00000 -0.03782 -0.03839 2.39390 D80 -0.72936 -0.00448 0.00000 -0.06294 -0.06390 -0.79326 D81 0.42798 -0.00372 0.00000 -0.04866 -0.04819 0.37979 D82 -2.73366 -0.00075 0.00000 -0.07378 -0.07371 -2.80737 D83 -1.70227 -0.01050 0.00000 -0.05977 -0.05955 -1.76182 D84 1.41928 -0.00753 0.00000 -0.08489 -0.08507 1.33421 D85 -0.27427 -0.00408 0.00000 -0.02677 -0.02713 -0.30140 D86 2.88736 -0.00785 0.00000 -0.00259 -0.00370 2.88366 Item Value Threshold Converged? Maximum Force 0.083731 0.000450 NO RMS Force 0.017825 0.000300 NO Maximum Displacement 0.295112 0.001800 NO RMS Displacement 0.065219 0.001200 NO Predicted change in Energy=-1.190410D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844180 -0.898455 0.255392 2 6 0 -0.442606 -0.963966 1.017515 3 6 0 -1.467642 -0.530501 0.035435 4 6 0 -1.288961 0.695950 -0.562583 5 6 0 -0.256854 1.406939 0.104080 6 6 0 1.091708 0.606801 0.028405 7 1 0 1.699300 -1.342623 0.742226 8 1 0 -0.699140 -1.945430 1.382280 9 1 0 -2.310014 -1.159636 -0.191843 10 1 0 -1.830365 1.061085 -1.416259 11 1 0 -0.046948 2.371016 -0.336418 12 1 0 1.701397 1.025137 0.816888 13 1 0 1.601116 0.712490 -0.917585 14 1 0 0.664522 -1.415441 -0.677040 15 6 0 -1.338763 -0.102754 3.524874 16 6 0 -0.297232 0.330400 2.514011 17 6 0 -0.762606 1.539669 1.907854 18 6 0 -2.255422 1.536494 2.290059 19 8 0 -2.508991 0.713143 3.437708 20 1 0 0.692315 0.437268 2.927029 21 1 0 -0.324961 2.456132 2.280567 22 8 0 -3.157386 2.192005 1.732609 23 8 0 -1.269479 -1.100896 4.268645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496978 0.000000 3 C 2.351232 1.484275 0.000000 4 C 2.785947 2.443020 1.376130 0.000000 5 C 2.559300 2.547560 2.285694 1.419575 0.000000 6 C 1.542267 2.408270 2.800674 2.454547 1.569894 7 H 1.079594 2.192471 3.344939 3.845518 3.434219 8 H 2.178961 1.078024 2.099193 3.332757 3.614940 9 H 3.196432 2.233394 1.075665 2.150161 3.300053 10 H 3.713139 3.456872 2.184520 1.074804 2.215171 11 H 3.440027 3.621020 3.251992 2.097521 1.080529 12 H 2.179520 2.931473 3.615728 3.309615 2.118635 13 H 2.131659 3.275960 3.445367 2.911846 2.231168 14 H 1.081194 2.073904 2.415959 2.878744 3.070002 15 C 4.010972 2.798505 3.517921 4.165059 3.892497 16 C 2.813231 1.983940 2.873038 3.253088 2.639760 17 C 3.355121 2.676432 2.878999 2.663075 1.878031 18 C 4.435807 3.340354 3.158543 3.127000 2.964720 19 O 4.895727 3.597217 3.769154 4.182236 4.082469 20 H 2.990796 2.626356 3.736751 4.021164 3.132128 21 H 4.089191 3.647768 3.907214 3.480092 2.417135 22 O 5.267414 4.223925 3.625973 3.316188 3.417825 23 O 4.540345 3.357426 4.276060 5.154590 4.965708 6 7 8 9 10 6 C 0.000000 7 H 2.163091 0.000000 8 H 3.399117 2.554518 0.000000 9 H 3.839338 4.120749 2.385425 0.000000 10 H 3.291191 4.784914 4.260354 2.580863 0.000000 11 H 2.131217 4.243108 4.691586 4.196174 2.462226 12 H 1.080941 2.368938 3.860896 4.677840 4.178706 13 H 1.079613 2.643501 4.200607 4.396419 3.485005 14 H 2.183941 1.757949 2.526116 3.024684 3.592225 15 C 4.316938 4.302352 2.897462 3.984259 5.100097 16 C 2.860732 3.150297 2.573276 3.686888 4.281520 17 C 2.800187 3.965763 3.525077 3.753591 3.524043 18 C 4.145200 5.130783 3.920442 3.664960 3.760782 19 O 4.959807 5.403843 3.816851 4.089075 4.913511 20 H 2.930917 2.992556 3.162222 4.614265 5.061345 21 H 3.240249 4.571069 4.507847 4.809057 4.228347 22 O 4.844790 6.087845 4.825357 3.956647 3.599353 23 O 5.145004 4.616028 3.060984 4.580624 6.107936 11 12 13 14 15 11 H 0.000000 12 H 2.489621 0.000000 13 H 2.409269 1.765277 0.000000 14 H 3.867747 3.043576 2.337340 0.000000 15 C 4.764231 4.224677 5.389151 4.836567 0.000000 16 C 3.514498 2.712453 3.940250 3.762411 1.514679 17 C 2.498011 2.743403 3.775514 4.177444 2.375766 18 C 3.531595 4.253014 5.083389 5.103299 2.247702 19 O 4.801481 4.969245 5.988452 5.615443 1.429238 20 H 3.864709 2.411748 3.960141 4.052482 2.185022 21 H 2.633086 2.880318 4.120466 4.971478 3.020595 22 O 3.740020 5.080148 5.644098 5.781613 3.433005 23 O 5.895367 5.026007 6.198844 5.319689 1.246709 16 17 18 19 20 16 C 0.000000 17 C 1.430500 0.000000 18 C 2.310697 1.540971 0.000000 19 O 2.427259 2.464439 1.435027 0.000000 20 H 1.077594 2.090646 3.209857 3.253500 0.000000 21 H 2.138692 1.081829 2.138341 3.024396 2.351293 22 O 3.500949 2.488218 1.246589 2.348363 4.396128 23 O 2.464267 3.578106 3.441324 2.348954 2.830993 21 22 23 21 H 0.000000 22 O 2.897008 0.000000 23 O 4.182944 4.564961 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.217751 -1.333388 0.128719 2 6 0 -0.882506 -1.059093 0.747448 3 6 0 -1.083558 0.206433 1.496509 4 6 0 -1.552167 1.289980 0.789355 5 6 0 -1.499467 1.011933 -0.601725 6 6 0 -2.389287 -0.236047 -0.941330 7 1 0 -2.333321 -2.307722 -0.321659 8 1 0 -0.538799 -1.819740 1.429663 9 1 0 -0.869555 0.260475 2.549285 10 1 0 -1.921486 2.204372 1.216783 11 1 0 -1.881774 1.815787 -1.214262 12 1 0 -2.031975 -0.571429 -1.904803 13 1 0 -3.442519 -0.007689 -1.005491 14 1 0 -2.941970 -1.227430 0.924494 15 6 0 1.774036 -1.041219 -0.132382 16 6 0 0.406144 -0.809551 -0.740210 17 6 0 0.285281 0.590654 -1.006946 18 6 0 1.426668 1.179361 -0.155330 19 8 0 2.432171 0.198370 0.137796 20 1 0 0.211217 -1.408347 -1.614656 21 1 0 0.444606 0.893594 -2.033200 22 8 0 1.531247 2.365746 0.212826 23 8 0 2.249234 -2.142396 0.208029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2752349 0.8100277 0.6179576 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.0498652451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999553 -0.008523 0.003859 0.028392 Ang= -3.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.804013919355E-02 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000900398 0.045236943 0.021058136 2 6 -0.011726066 0.025760346 0.023100232 3 6 -0.009150527 0.031354685 -0.003714106 4 6 -0.025918940 -0.060836497 0.023531739 5 6 0.040835274 0.016794545 0.045270897 6 6 -0.038925631 -0.009162973 0.019275638 7 1 0.018162348 -0.011314067 0.015406617 8 1 -0.000017033 -0.013784409 0.024160118 9 1 -0.008728892 -0.012282126 -0.002615482 10 1 -0.010386726 0.007119494 -0.007063566 11 1 -0.001815414 0.027751930 0.006738159 12 1 0.019370300 0.006671959 0.018996131 13 1 0.006512385 0.009831550 -0.024276622 14 1 0.002209917 -0.013602333 -0.027815080 15 6 0.005737993 -0.043597924 0.010978423 16 6 -0.012045627 -0.072362841 -0.022233444 17 6 -0.021212800 0.012911432 -0.072217311 18 6 -0.029265609 0.038640705 -0.031268777 19 8 0.032870054 -0.002340013 -0.033198255 20 1 0.021790759 -0.017062910 0.002017416 21 1 0.010427220 0.019453391 -0.002444585 22 8 0.031379292 -0.037982907 0.041221845 23 8 -0.019201876 0.052802020 -0.024908123 ------------------------------------------------------------------- Cartesian Forces: Max 0.072362841 RMS 0.026770499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075308755 RMS 0.015385409 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 --- -0.01173 0.00018 0.00132 0.00494 0.00559 Eigenvalues --- 0.00749 0.01118 0.01489 0.01797 0.02103 Eigenvalues --- 0.02397 0.02609 0.03220 0.03296 0.03510 Eigenvalues --- 0.03637 0.03786 0.03821 0.03978 0.04022 Eigenvalues --- 0.04421 0.04496 0.04840 0.04884 0.05367 Eigenvalues --- 0.06007 0.06794 0.06888 0.07104 0.07479 Eigenvalues --- 0.08411 0.10145 0.10535 0.10572 0.11003 Eigenvalues --- 0.12147 0.15007 0.15367 0.18052 0.20766 Eigenvalues --- 0.22703 0.28766 0.29049 0.30736 0.32493 Eigenvalues --- 0.33120 0.36769 0.38035 0.40049 0.40096 Eigenvalues --- 0.40172 0.40502 0.40731 0.41116 0.41242 Eigenvalues --- 0.43038 0.44521 0.45938 0.50608 0.54056 Eigenvalues --- 0.65193 0.94480 0.954241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 A35 D78 A40 1 0.63788 -0.44809 -0.13145 -0.12845 0.11799 D2 D5 D8 D21 D50 1 0.10395 0.10345 0.10260 -0.09932 0.09864 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04033 -0.04033 -0.10517 0.00132 2 R2 0.00308 -0.00308 -0.01693 0.00018 3 R3 0.00730 -0.00730 -0.00429 -0.01173 4 R4 0.00851 -0.00851 -0.00294 0.00494 5 R5 0.04763 -0.04763 -0.00140 0.00559 6 R6 0.00610 -0.00610 0.00775 0.00749 7 R7 -0.47964 0.47964 0.00202 0.01118 8 R8 -0.03198 0.03198 0.00328 0.01489 9 R9 0.00431 -0.00431 0.00139 0.01797 10 R10 0.11546 -0.11546 0.00175 0.02103 11 R11 0.00365 -0.00365 0.00132 0.02397 12 R12 -0.03989 0.03989 0.00447 0.02609 13 R13 0.00801 -0.00801 0.00509 0.03220 14 R14 -0.56919 0.56919 0.00196 0.03296 15 R15 0.00832 -0.00832 0.00464 0.03510 16 R16 0.00731 -0.00731 0.00237 0.03637 17 R17 -0.00602 0.00602 -0.00463 0.03786 18 R18 0.00605 -0.00605 -0.00608 0.03821 19 R19 -0.00889 0.00889 -0.00261 0.03978 20 R20 0.10469 -0.10469 -0.00864 0.04022 21 R21 0.00577 -0.00577 0.00068 0.04421 22 R22 -0.00564 0.00564 0.01065 0.04496 23 R23 0.00900 -0.00900 0.01077 0.04840 24 R24 -0.01165 0.01165 0.00249 0.04884 25 R25 -0.00898 0.00898 -0.00718 0.05367 26 A1 0.02118 -0.02118 0.00076 0.06007 27 A2 -0.00940 0.00940 -0.00299 0.06794 28 A3 -0.00162 0.00162 -0.00077 0.06888 29 A4 -0.00858 0.00858 0.00178 0.07104 30 A5 -0.00415 0.00415 -0.01671 0.07479 31 A6 0.00296 -0.00296 0.00785 0.08411 32 A7 0.01180 -0.01180 -0.00283 0.10145 33 A8 -0.00093 0.00093 -0.01064 0.10535 34 A9 -0.03444 0.03444 -0.01292 0.10572 35 A10 0.01083 -0.01083 -0.01187 0.11003 36 A11 -0.00643 0.00643 0.00417 0.12147 37 A12 0.01774 -0.01774 -0.02068 0.15007 38 A13 -0.03023 0.03023 -0.00881 0.15367 39 A14 0.01005 -0.01005 0.00289 0.18052 40 A15 0.02019 -0.02019 -0.00220 0.20766 41 A16 0.01097 -0.01097 0.00430 0.22703 42 A17 -0.00223 0.00223 -0.01930 0.28766 43 A18 -0.00893 0.00893 0.01081 0.29049 44 A19 -0.00786 0.00786 -0.01124 0.30736 45 A20 -0.01035 0.01035 -0.00374 0.32493 46 A21 0.00030 -0.00030 -0.00542 0.33120 47 A22 -0.00148 0.00148 -0.02302 0.36769 48 A23 -0.00092 0.00092 0.00765 0.38035 49 A24 0.02021 -0.02021 0.00021 0.40049 50 A25 -0.02067 0.02067 0.01192 0.40096 51 A26 0.00610 -0.00610 0.00665 0.40172 52 A27 0.00835 -0.00835 0.01023 0.40502 53 A28 0.00627 -0.00627 0.00929 0.40731 54 A29 0.00451 -0.00451 0.00132 0.41116 55 A30 -0.00459 0.00459 0.00110 0.41242 56 A31 0.00350 -0.00350 -0.00700 0.43038 57 A32 0.00945 -0.00945 0.00844 0.44521 58 A33 -0.01463 0.01463 0.01167 0.45938 59 A34 0.04179 -0.04179 -0.02483 0.50608 60 A35 0.02068 -0.02068 0.00268 0.54056 61 A36 -0.05385 0.05385 0.01518 0.65193 62 A37 -0.03073 0.03073 -0.01349 0.94480 63 A38 0.00474 -0.00474 -0.03930 0.95424 64 A39 0.01978 -0.01978 0.000001000.00000 65 A40 0.06062 -0.06062 0.000001000.00000 66 A41 -0.05598 0.05598 0.000001000.00000 67 A42 0.02532 -0.02532 0.000001000.00000 68 A43 -0.00537 0.00537 0.000001000.00000 69 A44 -0.03950 0.03950 0.000001000.00000 70 A45 0.00810 -0.00810 0.000001000.00000 71 A46 -0.00588 0.00588 0.000001000.00000 72 A47 0.01642 -0.01642 0.000001000.00000 73 A48 -0.01055 0.01055 0.000001000.00000 74 A49 0.02586 -0.02586 0.000001000.00000 75 D1 0.01291 -0.01291 0.000001000.00000 76 D2 0.03351 -0.03351 0.000001000.00000 77 D3 0.02989 -0.02989 0.000001000.00000 78 D4 0.01175 -0.01175 0.000001000.00000 79 D5 0.03235 -0.03235 0.000001000.00000 80 D6 0.02873 -0.02873 0.000001000.00000 81 D7 0.00850 -0.00850 0.000001000.00000 82 D8 0.02910 -0.02910 0.000001000.00000 83 D9 0.02548 -0.02548 0.000001000.00000 84 D10 0.00012 -0.00012 0.000001000.00000 85 D11 -0.00111 0.00111 0.000001000.00000 86 D12 0.00209 -0.00209 0.000001000.00000 87 D13 0.00315 -0.00315 0.000001000.00000 88 D14 0.00192 -0.00192 0.000001000.00000 89 D15 0.00512 -0.00512 0.000001000.00000 90 D16 0.00795 -0.00795 0.000001000.00000 91 D17 0.00672 -0.00672 0.000001000.00000 92 D18 0.00992 -0.00992 0.000001000.00000 93 D19 0.06945 -0.06945 0.000001000.00000 94 D20 0.07420 -0.07420 0.000001000.00000 95 D21 0.05817 -0.05817 0.000001000.00000 96 D22 0.06292 -0.06292 0.000001000.00000 97 D23 0.03281 -0.03281 0.000001000.00000 98 D24 0.03756 -0.03756 0.000001000.00000 99 D25 -0.12022 0.12022 0.000001000.00000 100 D26 -0.10892 0.10892 0.000001000.00000 101 D27 -0.11831 0.11831 0.000001000.00000 102 D28 -0.11209 0.11209 0.000001000.00000 103 D29 -0.10080 0.10080 0.000001000.00000 104 D30 -0.11018 0.11018 0.000001000.00000 105 D31 -0.13356 0.13356 0.000001000.00000 106 D32 -0.12227 0.12227 0.000001000.00000 107 D33 -0.13166 0.13166 0.000001000.00000 108 D34 -0.06555 0.06555 0.000001000.00000 109 D35 -0.07631 0.07631 0.000001000.00000 110 D36 -0.07037 0.07037 0.000001000.00000 111 D37 -0.08113 0.08113 0.000001000.00000 112 D38 0.06734 -0.06734 0.000001000.00000 113 D39 0.05334 -0.05334 0.000001000.00000 114 D40 0.07247 -0.07247 0.000001000.00000 115 D41 0.07789 -0.07789 0.000001000.00000 116 D42 0.06389 -0.06389 0.000001000.00000 117 D43 0.08302 -0.08302 0.000001000.00000 118 D44 -0.00117 0.00117 0.000001000.00000 119 D45 -0.00141 0.00141 0.000001000.00000 120 D46 -0.00230 0.00230 0.000001000.00000 121 D47 0.01673 -0.01673 0.000001000.00000 122 D48 0.01650 -0.01650 0.000001000.00000 123 D49 0.01560 -0.01560 0.000001000.00000 124 D50 -0.00571 0.00571 0.000001000.00000 125 D51 -0.00594 0.00594 0.000001000.00000 126 D52 -0.00684 0.00684 0.000001000.00000 127 D53 -0.09983 0.09983 0.000001000.00000 128 D54 -0.10764 0.10764 0.000001000.00000 129 D55 -0.10054 0.10054 0.000001000.00000 130 D56 -0.09024 0.09024 0.000001000.00000 131 D57 -0.09805 0.09805 0.000001000.00000 132 D58 -0.09096 0.09096 0.000001000.00000 133 D59 -0.09941 0.09941 0.000001000.00000 134 D60 -0.10721 0.10721 0.000001000.00000 135 D61 -0.10012 0.10012 0.000001000.00000 136 D62 0.06730 -0.06730 0.000001000.00000 137 D63 0.09602 -0.09602 0.000001000.00000 138 D64 0.10160 -0.10160 0.000001000.00000 139 D65 0.04801 -0.04801 0.000001000.00000 140 D66 0.07673 -0.07673 0.000001000.00000 141 D67 0.08230 -0.08230 0.000001000.00000 142 D68 -0.07476 0.07476 0.000001000.00000 143 D69 -0.05785 0.05785 0.000001000.00000 144 D70 0.01139 -0.01139 0.000001000.00000 145 D71 -0.02688 0.02688 0.000001000.00000 146 D72 -0.03984 0.03984 0.000001000.00000 147 D73 -0.03275 0.03275 0.000001000.00000 148 D74 -0.07102 0.07102 0.000001000.00000 149 D75 -0.08398 0.08398 0.000001000.00000 150 D76 -0.02988 0.02988 0.000001000.00000 151 D77 -0.06814 0.06814 0.000001000.00000 152 D78 -0.08111 0.08111 0.000001000.00000 153 D79 0.07226 -0.07226 0.000001000.00000 154 D80 0.07165 -0.07165 0.000001000.00000 155 D81 0.02827 -0.02827 0.000001000.00000 156 D82 0.02766 -0.02766 0.000001000.00000 157 D83 0.07269 -0.07269 0.000001000.00000 158 D84 0.07207 -0.07207 0.000001000.00000 159 D85 0.02415 -0.02415 0.000001000.00000 160 D86 0.02393 -0.02393 0.000001000.00000 RFO step: Lambda0=1.058299176D-01 Lambda=-3.48730771D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.05122823 RMS(Int)= 0.00300015 Iteration 2 RMS(Cart)= 0.00449598 RMS(Int)= 0.00045834 Iteration 3 RMS(Cart)= 0.00000448 RMS(Int)= 0.00045833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82888 0.01269 0.00000 -0.00764 -0.00759 2.82129 R2 2.91446 0.00423 0.00000 -0.00573 -0.00568 2.90878 R3 2.04014 0.02599 0.00000 0.00694 0.00694 2.04707 R4 2.04316 0.03012 0.00000 0.00757 0.00757 2.05073 R5 2.80487 0.01200 0.00000 -0.00137 -0.00173 2.80314 R6 2.03717 0.02073 0.00000 0.01079 0.01079 2.04796 R7 3.74910 -0.07039 0.00000 -0.07728 -0.07712 3.67198 R8 2.60051 -0.01476 0.00000 0.00086 0.00074 2.60125 R9 2.03271 0.01457 0.00000 0.00425 0.00425 2.03696 R10 2.68261 0.04401 0.00000 -0.03424 -0.03402 2.64858 R11 2.03109 0.01326 0.00000 0.00402 0.00402 2.03510 R12 2.96667 -0.01235 0.00000 0.00403 0.00396 2.97063 R13 2.04190 0.02166 0.00000 0.00273 0.00273 2.04463 R14 3.54897 -0.07531 0.00000 0.23895 0.23868 3.78764 R15 2.04268 0.02736 0.00000 0.00867 0.00867 2.05135 R16 2.04017 0.02531 0.00000 0.00777 0.00777 2.04794 R17 2.86233 -0.01847 0.00000 0.00403 0.00388 2.86621 R18 2.70087 -0.02265 0.00000 -0.01554 -0.01507 2.68580 R19 2.35594 -0.05820 0.00000 -0.00817 -0.00817 2.34777 R20 2.70325 0.04912 0.00000 -0.01400 -0.01415 2.68910 R21 2.03636 0.01909 0.00000 0.00976 0.00976 2.04611 R22 2.91201 -0.01703 0.00000 -0.01439 -0.01455 2.89746 R23 2.04436 0.01986 0.00000 0.00162 0.00162 2.04598 R24 2.71181 -0.02840 0.00000 -0.00372 -0.00328 2.70853 R25 2.35571 -0.06111 0.00000 -0.00819 -0.00819 2.34752 A1 1.82927 0.00208 0.00000 -0.01650 -0.01637 1.81289 A2 2.01892 -0.00032 0.00000 0.00026 0.00034 2.01926 A3 1.84970 0.00036 0.00000 0.00963 0.00949 1.85919 A4 1.91855 0.00146 0.00000 0.00758 0.00749 1.92605 A5 1.94596 -0.00365 0.00000 0.00199 0.00200 1.94796 A6 1.90053 -0.00017 0.00000 -0.00308 -0.00308 1.89745 A7 1.81728 0.01086 0.00000 -0.00787 -0.00814 1.80914 A8 2.00056 0.01228 0.00000 0.00291 0.00266 2.00323 A9 1.86762 -0.02085 0.00000 0.01459 0.01459 1.88221 A10 1.90225 -0.00228 0.00000 -0.02488 -0.02466 1.87759 A11 1.93817 0.00224 0.00000 0.02702 0.02652 1.96468 A12 1.93499 -0.00161 0.00000 -0.00946 -0.00908 1.92590 A13 2.04669 0.00015 0.00000 0.01439 0.01374 2.06043 A14 2.10576 -0.00392 0.00000 -0.01301 -0.01269 2.09307 A15 2.13073 0.00377 0.00000 -0.00140 -0.00108 2.12964 A16 1.91420 0.00490 0.00000 -0.00519 -0.00562 1.90857 A17 2.19263 -0.00210 0.00000 0.00444 0.00456 2.19719 A18 2.17619 -0.00280 0.00000 0.00110 0.00123 2.17742 A19 1.92479 0.00582 0.00000 0.01869 0.01824 1.94303 A20 1.97867 0.01179 0.00000 0.03575 0.03509 2.01376 A21 1.86571 -0.01241 0.00000 -0.03702 -0.03697 1.82874 A22 1.84234 0.00321 0.00000 0.00828 0.00761 1.84996 A23 1.88983 -0.00338 0.00000 -0.01579 -0.01633 1.87351 A24 1.96146 -0.00503 0.00000 -0.01029 -0.00942 1.95204 A25 1.93102 0.00464 0.00000 0.01571 0.01558 1.94660 A26 1.94002 -0.00057 0.00000 -0.01188 -0.01173 1.92829 A27 1.87574 0.00033 0.00000 0.00696 0.00692 1.88266 A28 1.82565 -0.00063 0.00000 0.00121 0.00118 1.82683 A29 1.97977 -0.00454 0.00000 -0.01145 -0.01139 1.96837 A30 1.91255 0.00070 0.00000 -0.00144 -0.00146 1.91108 A31 1.93806 -0.00956 0.00000 -0.00676 -0.00732 1.93073 A32 2.20048 0.02768 0.00000 0.01811 0.01838 2.21886 A33 2.13996 -0.01798 0.00000 -0.01089 -0.01061 2.12935 A34 1.84050 -0.00567 0.00000 -0.04406 -0.04324 1.79726 A35 1.78038 0.00404 0.00000 0.03721 0.03712 1.81750 A36 2.00545 -0.00325 0.00000 0.03418 0.03383 2.03929 A37 1.87637 -0.00704 0.00000 0.00351 0.00319 1.87956 A38 1.98669 0.00701 0.00000 0.00002 0.00038 1.98707 A39 1.95769 0.00378 0.00000 -0.02906 -0.02953 1.92816 A40 1.83344 -0.00222 0.00000 -0.06429 -0.06395 1.76949 A41 2.09319 0.00470 0.00000 0.04806 0.04810 2.14129 A42 1.85649 -0.00671 0.00000 -0.02964 -0.02879 1.82771 A43 1.78065 -0.00360 0.00000 0.00620 0.00661 1.78726 A44 2.02477 0.00655 0.00000 0.04438 0.04299 2.06776 A45 1.88409 0.00235 0.00000 0.00218 0.00176 1.88585 A46 1.95058 -0.00988 0.00000 -0.00440 -0.00501 1.94557 A47 2.20054 0.02797 0.00000 0.01993 0.02023 2.22077 A48 2.13115 -0.01797 0.00000 -0.01569 -0.01539 2.11576 A49 1.80455 0.02979 0.00000 0.00576 0.00588 1.81043 D1 1.20662 -0.00680 0.00000 -0.00183 -0.00212 1.20450 D2 -3.00003 0.00425 0.00000 -0.03598 -0.03611 -3.03614 D3 -0.84696 -0.00526 0.00000 -0.03526 -0.03499 -0.88195 D4 -2.96100 -0.00364 0.00000 -0.00404 -0.00424 -2.96523 D5 -0.88447 0.00741 0.00000 -0.03819 -0.03822 -0.92269 D6 1.26861 -0.00210 0.00000 -0.03746 -0.03711 1.23150 D7 -0.85342 -0.00380 0.00000 -0.00076 -0.00097 -0.85440 D8 1.22311 0.00726 0.00000 -0.03491 -0.03496 1.18814 D9 -2.90700 -0.00225 0.00000 -0.03419 -0.03385 -2.94085 D10 -0.40727 0.00325 0.00000 -0.00462 -0.00437 -0.41164 D11 1.61314 0.00498 0.00000 -0.00071 -0.00061 1.61253 D12 -2.57734 0.00571 0.00000 -0.00506 -0.00496 -2.58230 D13 -2.58766 0.00149 0.00000 0.00105 0.00119 -2.58647 D14 -0.56725 0.00321 0.00000 0.00496 0.00496 -0.56230 D15 1.52545 0.00395 0.00000 0.00061 0.00061 1.52606 D16 1.58616 0.00311 0.00000 -0.00149 -0.00135 1.58482 D17 -2.67662 0.00484 0.00000 0.00242 0.00242 -2.67420 D18 -0.58391 0.00557 0.00000 -0.00193 -0.00193 -0.58584 D19 -0.97514 0.01356 0.00000 -0.05124 -0.05159 -1.02673 D20 2.16459 0.01234 0.00000 -0.05901 -0.05879 2.10581 D21 -3.11752 -0.00593 0.00000 -0.03723 -0.03785 3.12781 D22 0.02221 -0.00715 0.00000 -0.04500 -0.04505 -0.02284 D23 1.02909 -0.00383 0.00000 -0.02621 -0.02670 1.00239 D24 -2.11436 -0.00504 0.00000 -0.03397 -0.03390 -2.14826 D25 -2.79034 -0.00967 0.00000 0.07812 0.07777 -2.71257 D26 1.53451 -0.00158 0.00000 0.07504 0.07593 1.61044 D27 -0.58790 -0.00721 0.00000 0.06720 0.06690 -0.52100 D28 1.52022 -0.01217 0.00000 0.06601 0.06550 1.58572 D29 -0.43812 -0.00408 0.00000 0.06294 0.06366 -0.37445 D30 -2.56052 -0.00971 0.00000 0.05510 0.05462 -2.50590 D31 -0.59727 -0.00969 0.00000 0.08567 0.08521 -0.51206 D32 -2.55560 -0.00161 0.00000 0.08259 0.08337 -2.47223 D33 1.60518 -0.00723 0.00000 0.07475 0.07433 1.67951 D34 -0.19688 0.00103 0.00000 0.06290 0.06330 -0.13357 D35 2.92578 0.00126 0.00000 0.08282 0.08372 3.00950 D36 2.94660 0.00227 0.00000 0.07080 0.07067 3.01728 D37 -0.21393 0.00251 0.00000 0.09072 0.09109 -0.12283 D38 1.05131 -0.00961 0.00000 -0.05670 -0.05648 0.99483 D39 3.11275 0.00613 0.00000 -0.01012 -0.00888 3.10387 D40 -0.99943 -0.00155 0.00000 -0.02660 -0.02544 -1.02487 D41 -2.07156 -0.00985 0.00000 -0.07644 -0.07666 -2.14823 D42 -0.01013 0.00589 0.00000 -0.02986 -0.02906 -0.03918 D43 2.16088 -0.00179 0.00000 -0.04633 -0.04562 2.11526 D44 -0.72232 0.01468 0.00000 0.01272 0.01313 -0.70919 D45 -2.81284 0.01332 0.00000 0.01800 0.01831 -2.79454 D46 1.38704 0.01533 0.00000 0.02519 0.02545 1.41250 D47 -2.86576 -0.00487 0.00000 -0.04626 -0.04600 -2.91176 D48 1.32690 -0.00623 0.00000 -0.04097 -0.04082 1.28608 D49 -0.75640 -0.00422 0.00000 -0.03378 -0.03368 -0.79008 D50 1.31345 0.00103 0.00000 -0.03054 -0.03069 1.28277 D51 -0.77707 -0.00033 0.00000 -0.02526 -0.02551 -0.80258 D52 -2.86036 0.00168 0.00000 -0.01807 -0.01837 -2.87873 D53 1.50221 -0.00875 0.00000 0.03140 0.03051 1.53272 D54 -0.48415 -0.00506 0.00000 0.04523 0.04597 -0.43817 D55 -2.62511 -0.00577 0.00000 0.03361 0.03467 -2.59044 D56 -0.57139 -0.00706 0.00000 0.03786 0.03670 -0.53469 D57 -2.55774 -0.00338 0.00000 0.05169 0.05216 -2.50558 D58 1.58449 -0.00409 0.00000 0.04007 0.04085 1.62534 D59 -2.59949 -0.00601 0.00000 0.04342 0.04264 -2.55685 D60 1.69735 -0.00233 0.00000 0.05724 0.05810 1.75544 D61 -0.44361 -0.00304 0.00000 0.04563 0.04679 -0.39682 D62 -1.76179 0.00049 0.00000 -0.07003 -0.06987 -1.83166 D63 0.12793 -0.00017 0.00000 -0.04560 -0.04555 0.08238 D64 2.30747 0.00424 0.00000 -0.08054 -0.08092 2.22655 D65 1.27756 0.00062 0.00000 -0.06597 -0.06579 1.21177 D66 -3.11590 -0.00004 0.00000 -0.04154 -0.04147 3.12581 D67 -0.93636 0.00437 0.00000 -0.07648 -0.07684 -1.01320 D68 0.10966 0.00046 0.00000 0.03690 0.03675 0.14641 D69 -2.93384 -0.00278 0.00000 0.03103 0.03094 -2.90291 D70 -0.55081 -0.01022 0.00000 -0.02948 -0.02906 -0.57987 D71 1.64552 -0.00767 0.00000 -0.00145 -0.00064 1.64488 D72 -2.59500 -0.00398 0.00000 0.02693 0.02838 -2.56662 D73 -2.48210 -0.00321 0.00000 0.00243 0.00215 -2.47995 D74 -0.28578 -0.00065 0.00000 0.03047 0.03057 -0.25520 D75 1.75689 0.00304 0.00000 0.05885 0.05959 1.81648 D76 1.60421 -0.00961 0.00000 0.01972 0.01911 1.62332 D77 -2.48265 -0.00705 0.00000 0.04776 0.04753 -2.43512 D78 -0.43999 -0.00337 0.00000 0.07614 0.07655 -0.36344 D79 2.39390 -0.00575 0.00000 -0.06262 -0.06307 2.33083 D80 -0.79326 -0.00325 0.00000 -0.06725 -0.06768 -0.86094 D81 0.37979 -0.00269 0.00000 -0.01060 -0.01089 0.36889 D82 -2.80737 -0.00018 0.00000 -0.01522 -0.01550 -2.82287 D83 -1.76182 -0.00941 0.00000 -0.06577 -0.06507 -1.82689 D84 1.33421 -0.00690 0.00000 -0.07040 -0.06968 1.26453 D85 -0.30140 -0.00326 0.00000 -0.01659 -0.01646 -0.31786 D86 2.88366 -0.00703 0.00000 -0.01324 -0.01322 2.87044 Item Value Threshold Converged? Maximum Force 0.075309 0.000450 NO RMS Force 0.015385 0.000300 NO Maximum Displacement 0.283196 0.001800 NO RMS Displacement 0.053488 0.001200 NO Predicted change in Energy= 1.238530D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.843756 -0.915340 0.290186 2 6 0 -0.450215 -0.919225 1.034872 3 6 0 -1.443719 -0.508518 0.012803 4 6 0 -1.272991 0.710809 -0.602752 5 6 0 -0.231188 1.406558 0.025720 6 6 0 1.103116 0.575595 0.008810 7 1 0 1.686823 -1.352676 0.811185 8 1 0 -0.752763 -1.888101 1.414640 9 1 0 -2.263929 -1.163151 -0.233379 10 1 0 -1.844887 1.082983 -1.435938 11 1 0 0.011098 2.368406 -0.406492 12 1 0 1.708355 1.011341 0.797597 13 1 0 1.631201 0.648967 -0.934694 14 1 0 0.674168 -1.471398 -0.626164 15 6 0 -1.321132 -0.146712 3.493414 16 6 0 -0.303924 0.360911 2.489380 17 6 0 -0.807701 1.572256 1.938187 18 6 0 -2.280073 1.540924 2.364871 19 8 0 -2.482906 0.671961 3.486517 20 1 0 0.683101 0.516271 2.906520 21 1 0 -0.380947 2.508909 2.273999 22 8 0 -3.216740 2.199059 1.882470 23 8 0 -1.251335 -1.185000 4.172097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492961 0.000000 3 C 2.339869 1.483359 0.000000 4 C 2.814661 2.452709 1.376523 0.000000 5 C 2.572286 2.544725 2.266697 1.401570 0.000000 6 C 1.539262 2.387494 2.767975 2.457270 1.571990 7 H 1.083265 2.191996 3.339207 3.875266 3.450955 8 H 2.181636 1.083734 2.084662 3.330892 3.613297 9 H 3.161209 2.226549 1.077913 2.151772 3.286727 10 H 3.768501 3.472585 2.189216 1.076929 2.201175 11 H 3.458564 3.619234 3.250999 2.105951 1.081971 12 H 2.171888 2.905651 3.586285 3.307525 2.124574 13 H 2.137161 3.266605 3.419453 2.923755 2.228191 14 H 1.085199 2.080426 2.412646 2.924723 3.086625 15 C 3.941852 2.720239 3.501511 4.185240 3.952913 16 C 2.789703 1.943127 2.861551 3.259264 2.677366 17 C 3.410477 2.674182 2.905382 2.723042 2.004333 18 C 4.482840 3.342096 3.229849 3.241927 3.112492 19 O 4.878805 3.560093 3.813152 4.264683 4.193683 20 H 2.986724 2.616891 3.734588 4.022329 3.150800 21 H 4.142571 3.645866 3.917571 3.507792 2.508458 22 O 5.359335 4.253913 3.737677 3.488463 3.604039 23 O 4.419430 3.248787 4.218337 5.137485 4.994929 6 7 8 9 10 6 C 0.000000 7 H 2.168582 0.000000 8 H 3.389755 2.569517 0.000000 9 H 3.797221 4.090902 2.350563 0.000000 10 H 3.321966 4.843033 4.259797 2.582027 0.000000 11 H 2.139895 4.258784 4.692319 4.204475 2.481280 12 H 1.085529 2.364154 3.852870 4.644391 4.197539 13 H 1.083724 2.656644 4.199925 4.352891 3.538758 14 H 2.185719 1.762253 2.524808 2.980220 3.677803 15 C 4.305946 4.206720 2.770700 3.976305 5.107345 16 C 2.859909 3.117017 2.532701 3.684807 4.278327 17 C 2.892585 4.005997 3.500170 3.784013 3.563686 18 C 4.234247 5.150060 3.872186 3.750091 3.852953 19 O 4.996327 5.351933 3.720213 4.153699 4.980619 20 H 2.928592 2.981753 3.173077 4.622166 5.056562 21 H 3.327346 4.618153 4.495603 4.828726 4.235566 22 O 4.980702 6.148772 4.795302 4.085232 3.760244 23 O 5.096675 4.467284 2.889030 4.520404 6.078332 11 12 13 14 15 11 H 0.000000 12 H 2.484378 0.000000 13 H 2.420785 1.771468 0.000000 14 H 3.902821 3.043128 2.346710 0.000000 15 C 4.828035 4.217381 5.381219 4.765179 0.000000 16 C 3.537705 2.708220 3.943599 3.744414 1.516732 17 C 2.608027 2.818884 3.879968 4.246841 2.374277 18 C 3.689803 4.317912 5.194303 5.171838 2.245282 19 O 4.924784 4.991206 6.039330 5.610280 1.421264 20 H 3.854613 2.396621 3.958715 4.053487 2.191105 21 H 2.712651 2.964398 4.219460 5.036572 3.069730 22 O 3.960677 5.181137 5.817365 5.908016 3.419226 23 O 5.931603 4.997093 6.144247 5.178117 1.242387 16 17 18 19 20 16 C 0.000000 17 C 1.423012 0.000000 18 C 2.305016 1.533271 0.000000 19 O 2.416401 2.452380 1.433292 0.000000 20 H 1.082756 2.067671 3.181776 3.222458 0.000000 21 H 2.160144 1.082686 2.133526 3.043486 2.345823 22 O 3.497374 2.489870 1.242255 2.333132 4.369120 23 O 2.473654 3.576259 3.428561 2.331328 2.870202 21 22 23 21 H 0.000000 22 O 2.879413 0.000000 23 O 4.243268 4.533990 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.215681 -1.320501 0.106100 2 6 0 -0.876881 -1.023673 0.696388 3 6 0 -1.106755 0.213907 1.481185 4 6 0 -1.570707 1.325839 0.815473 5 6 0 -1.566716 1.076740 -0.563777 6 6 0 -2.425958 -0.191007 -0.918280 7 1 0 -2.313834 -2.286977 -0.373226 8 1 0 -0.503535 -1.778908 1.378087 9 1 0 -0.918421 0.220383 2.542497 10 1 0 -1.888205 2.248161 1.271867 11 1 0 -1.949754 1.878624 -1.180969 12 1 0 -2.073513 -0.496676 -1.898444 13 1 0 -3.487586 0.021492 -0.965706 14 1 0 -2.931677 -1.260851 0.919395 15 6 0 1.711932 -1.089655 -0.136316 16 6 0 0.373262 -0.757224 -0.767132 17 6 0 0.341601 0.646238 -1.000064 18 6 0 1.517828 1.147154 -0.153606 19 8 0 2.452993 0.095846 0.119427 20 1 0 0.175011 -1.297904 -1.684041 21 1 0 0.480010 1.004733 -2.012256 22 8 0 1.724981 2.309610 0.232373 23 8 0 2.112022 -2.207828 0.228571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2756836 0.8004037 0.6101383 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 464.1757798958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 -0.007158 -0.000676 0.015277 Ang= -1.93 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) = 0.426926678301E-02 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002671189 0.043265064 0.016335101 2 6 -0.013499407 0.020978887 0.024990469 3 6 -0.015711140 0.028560760 -0.004946434 4 6 -0.033090390 -0.063085430 0.019630574 5 6 0.054788915 0.022208824 0.039324319 6 6 -0.035329240 -0.001908193 0.018798565 7 1 0.015869797 -0.009387069 0.014569266 8 1 0.001131952 -0.011345021 0.023645681 9 1 -0.008756137 -0.010519530 -0.001518279 10 1 -0.009568788 0.005446465 -0.006736264 11 1 -0.002464302 0.025572677 0.008489294 12 1 0.017149691 0.006719316 0.016506648 13 1 0.005648697 0.008479534 -0.021816224 14 1 0.002750931 -0.013366242 -0.024398636 15 6 0.007366453 -0.037726507 0.007891083 16 6 -0.006391447 -0.076179835 -0.021039461 17 6 -0.022927964 0.017118148 -0.060992789 18 6 -0.028154081 0.036099312 -0.027998210 19 8 0.024766782 -0.001003154 -0.031814504 20 1 0.020878217 -0.019076230 0.000469114 21 1 0.010464835 0.016086631 -0.004826535 22 8 0.028810515 -0.033764268 0.033135900 23 8 -0.016405077 0.046825861 -0.017698679 ------------------------------------------------------------------- Cartesian Forces: Max 0.076179835 RMS 0.025479655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068169913 RMS 0.014662429 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01135 0.00091 0.00411 0.00550 0.00673 Eigenvalues --- 0.00951 0.01119 0.01495 0.01793 0.02095 Eigenvalues --- 0.02441 0.02550 0.03179 0.03298 0.03495 Eigenvalues --- 0.03616 0.03776 0.03798 0.03967 0.03991 Eigenvalues --- 0.04416 0.04444 0.04857 0.04879 0.05307 Eigenvalues --- 0.06001 0.06787 0.06883 0.07099 0.07391 Eigenvalues --- 0.08392 0.10137 0.10393 0.10550 0.10964 Eigenvalues --- 0.12147 0.14928 0.15338 0.18004 0.20754 Eigenvalues --- 0.22604 0.28660 0.29059 0.30695 0.32467 Eigenvalues --- 0.33091 0.36659 0.38013 0.40049 0.40102 Eigenvalues --- 0.40176 0.40511 0.40719 0.41115 0.41241 Eigenvalues --- 0.43019 0.44519 0.45939 0.50491 0.54016 Eigenvalues --- 0.65148 0.94475 0.953821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R7 D78 A40 A35 1 0.57113 -0.52239 0.13477 -0.12330 0.12185 D23 D39 D21 D24 D22 1 0.10955 0.10780 0.10753 0.10558 0.10355 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03759 -0.03759 -0.12452 0.00091 2 R2 -0.00444 0.00444 -0.00142 -0.01135 3 R3 0.01744 -0.01744 0.00202 0.00411 4 R4 0.01998 -0.01998 -0.00011 0.00550 5 R5 0.05544 -0.05544 -0.00202 0.00673 6 R6 0.01805 -0.01805 -0.00546 0.00951 7 R7 -0.64409 0.64409 0.00198 0.01119 8 R8 -0.04176 0.04176 0.00238 0.01495 9 R9 0.01040 -0.01040 0.00128 0.01793 10 R10 0.11746 -0.11746 0.00170 0.02095 11 R11 0.00911 -0.00911 -0.00069 0.02441 12 R12 -0.04030 0.04030 0.00425 0.02550 13 R13 0.01574 -0.01574 0.00637 0.03179 14 R14 -0.58584 0.58584 -0.00001 0.03298 15 R15 0.02041 -0.02041 0.00406 0.03495 16 R16 0.01804 -0.01804 0.00316 0.03616 17 R17 -0.00999 0.00999 -0.00662 0.03776 18 R18 -0.00886 0.00886 -0.00305 0.03798 19 R19 -0.02105 0.02105 0.00500 0.03967 20 R20 0.12350 -0.12350 0.00445 0.03991 21 R21 0.01677 -0.01677 -0.00398 0.04416 22 R22 -0.01442 0.01442 -0.00773 0.04444 23 R23 0.01667 -0.01667 0.00769 0.04857 24 R24 -0.02362 0.02362 0.00112 0.04879 25 R25 -0.02122 0.02122 -0.00540 0.05307 26 A1 0.00881 -0.00881 0.00045 0.06001 27 A2 -0.00916 0.00916 -0.00273 0.06787 28 A3 0.00627 -0.00627 -0.00085 0.06883 29 A4 -0.00281 0.00281 0.00188 0.07099 30 A5 -0.00329 0.00329 -0.01327 0.07391 31 A6 0.00047 -0.00047 0.00590 0.08392 32 A7 0.01098 -0.01098 -0.00308 0.10137 33 A8 0.00885 -0.00885 0.01493 0.10393 34 A9 -0.04122 0.04122 0.00166 0.10550 35 A10 -0.00608 0.00608 -0.00731 0.10964 36 A11 0.01161 -0.01161 0.00211 0.12147 37 A12 0.01647 -0.01647 -0.01624 0.14928 38 A13 -0.02292 0.02292 -0.00606 0.15338 39 A14 -0.00124 0.00124 0.00373 0.18004 40 A15 0.02419 -0.02419 -0.00210 0.20754 41 A16 0.00876 -0.00876 0.00436 0.22604 42 A17 0.00249 -0.00249 -0.01860 0.28660 43 A18 -0.01124 0.01124 0.00517 0.29059 44 A19 0.00197 -0.00197 -0.00935 0.30695 45 A20 0.01473 -0.01473 -0.00473 0.32467 46 A21 -0.02362 0.02362 -0.00518 0.33091 47 A22 -0.01204 0.01204 -0.02075 0.36659 48 A23 -0.00748 0.00748 0.00731 0.38013 49 A24 0.02589 -0.02589 0.00038 0.40049 50 A25 -0.00649 0.00649 0.00780 0.40102 51 A26 -0.00306 0.00306 0.00482 0.40176 52 A27 0.01428 -0.01428 0.00687 0.40511 53 A28 0.00620 -0.00620 0.00779 0.40719 54 A29 -0.00536 0.00536 0.00104 0.41115 55 A30 -0.00635 0.00635 0.00084 0.41241 56 A31 -0.00341 0.00341 -0.00639 0.43019 57 A32 0.03106 -0.03106 0.00596 0.44519 58 A33 -0.03089 0.03089 0.00773 0.45939 59 A34 0.00912 -0.00912 -0.02616 0.50491 60 A35 0.04663 -0.04663 0.00162 0.54016 61 A36 -0.03506 0.03506 0.01766 0.65148 62 A37 -0.02916 0.02916 -0.01154 0.94475 63 A38 0.00878 -0.00878 -0.03180 0.95382 64 A39 0.00190 -0.00190 0.000001000.00000 65 A40 0.03168 -0.03168 0.000001000.00000 66 A41 -0.02715 0.02715 0.000001000.00000 67 A42 0.00373 -0.00373 0.000001000.00000 68 A43 -0.00640 0.00640 0.000001000.00000 69 A44 -0.01373 0.01373 0.000001000.00000 70 A45 0.00910 -0.00910 0.000001000.00000 71 A46 -0.01119 0.01119 0.000001000.00000 72 A47 0.04117 -0.04117 0.000001000.00000 73 A48 -0.03046 0.03046 0.000001000.00000 74 A49 0.04200 -0.04200 0.000001000.00000 75 D1 0.01169 -0.01169 0.000001000.00000 76 D2 0.01586 -0.01586 0.000001000.00000 77 D3 0.01182 -0.01182 0.000001000.00000 78 D4 0.00913 -0.00913 0.000001000.00000 79 D5 0.01330 -0.01330 0.000001000.00000 80 D6 0.00926 -0.00926 0.000001000.00000 81 D7 0.00855 -0.00855 0.000001000.00000 82 D8 0.01272 -0.01272 0.000001000.00000 83 D9 0.00869 -0.00869 0.000001000.00000 84 D10 0.00464 -0.00464 0.000001000.00000 85 D11 0.00646 -0.00646 0.000001000.00000 86 D12 0.00571 -0.00571 0.000001000.00000 87 D13 0.01175 -0.01175 0.000001000.00000 88 D14 0.01356 -0.01356 0.000001000.00000 89 D15 0.01282 -0.01282 0.000001000.00000 90 D16 0.01528 -0.01528 0.000001000.00000 91 D17 0.01710 -0.01710 0.000001000.00000 92 D18 0.01635 -0.01635 0.000001000.00000 93 D19 0.03255 -0.03255 0.000001000.00000 94 D20 0.03550 -0.03550 0.000001000.00000 95 D21 0.01951 -0.01951 0.000001000.00000 96 D22 0.02245 -0.02245 0.000001000.00000 97 D23 -0.00427 0.00427 0.000001000.00000 98 D24 -0.00133 0.00133 0.000001000.00000 99 D25 -0.08792 0.08792 0.000001000.00000 100 D26 -0.07591 0.07591 0.000001000.00000 101 D27 -0.09201 0.09201 0.000001000.00000 102 D28 -0.08284 0.08284 0.000001000.00000 103 D29 -0.07083 0.07083 0.000001000.00000 104 D30 -0.08693 0.08693 0.000001000.00000 105 D31 -0.09435 0.09435 0.000001000.00000 106 D32 -0.08234 0.08234 0.000001000.00000 107 D33 -0.09844 0.09844 0.000001000.00000 108 D34 -0.02023 0.02023 0.000001000.00000 109 D35 -0.02589 0.02589 0.000001000.00000 110 D36 -0.02310 0.02310 0.000001000.00000 111 D37 -0.02876 0.02876 0.000001000.00000 112 D38 0.02632 -0.02632 0.000001000.00000 113 D39 0.02272 -0.02272 0.000001000.00000 114 D40 0.04741 -0.04741 0.000001000.00000 115 D41 0.03192 -0.03192 0.000001000.00000 116 D42 0.02832 -0.02832 0.000001000.00000 117 D43 0.05301 -0.05301 0.000001000.00000 118 D44 0.00482 -0.00482 0.000001000.00000 119 D45 0.00814 -0.00814 0.000001000.00000 120 D46 0.01478 -0.01478 0.000001000.00000 121 D47 -0.00651 0.00651 0.000001000.00000 122 D48 -0.00318 0.00318 0.000001000.00000 123 D49 0.00346 -0.00346 0.000001000.00000 124 D50 -0.02655 0.02655 0.000001000.00000 125 D51 -0.02323 0.02323 0.000001000.00000 126 D52 -0.01659 0.01659 0.000001000.00000 127 D53 -0.09108 0.09108 0.000001000.00000 128 D54 -0.09432 0.09432 0.000001000.00000 129 D55 -0.09056 0.09056 0.000001000.00000 130 D56 -0.07806 0.07806 0.000001000.00000 131 D57 -0.08131 0.08131 0.000001000.00000 132 D58 -0.07754 0.07754 0.000001000.00000 133 D59 -0.07309 0.07309 0.000001000.00000 134 D60 -0.07634 0.07634 0.000001000.00000 135 D61 -0.07257 0.07257 0.000001000.00000 136 D62 0.02559 -0.02559 0.000001000.00000 137 D63 0.07070 -0.07070 0.000001000.00000 138 D64 0.05761 -0.05761 0.000001000.00000 139 D65 -0.01392 0.01392 0.000001000.00000 140 D66 0.03119 -0.03119 0.000001000.00000 141 D67 0.01810 -0.01810 0.000001000.00000 142 D68 -0.05068 0.05068 0.000001000.00000 143 D69 -0.01752 0.01752 0.000001000.00000 144 D70 -0.01740 0.01740 0.000001000.00000 145 D71 -0.03651 0.03651 0.000001000.00000 146 D72 -0.03727 0.03727 0.000001000.00000 147 D73 -0.03636 0.03636 0.000001000.00000 148 D74 -0.05546 0.05546 0.000001000.00000 149 D75 -0.05622 0.05622 0.000001000.00000 150 D76 -0.02879 0.02879 0.000001000.00000 151 D77 -0.04789 0.04789 0.000001000.00000 152 D78 -0.04865 0.04865 0.000001000.00000 153 D79 0.04596 -0.04596 0.000001000.00000 154 D80 0.03390 -0.03390 0.000001000.00000 155 D81 0.02375 -0.02375 0.000001000.00000 156 D82 0.01169 -0.01169 0.000001000.00000 157 D83 0.03877 -0.03877 0.000001000.00000 158 D84 0.02670 -0.02670 0.000001000.00000 159 D85 0.01026 -0.01026 0.000001000.00000 160 D86 0.01917 -0.01917 0.000001000.00000 RFO step: Lambda0=1.249751135D-01 Lambda=-2.07635102D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.283 Iteration 1 RMS(Cart)= 0.02629978 RMS(Int)= 0.00597850 Iteration 2 RMS(Cart)= 0.00962549 RMS(Int)= 0.00020507 Iteration 3 RMS(Cart)= 0.00002482 RMS(Int)= 0.00020421 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82129 0.01612 0.00000 -0.01448 -0.01429 2.80700 R2 2.90878 0.00702 0.00000 0.00131 0.00134 2.91012 R3 2.04707 0.02315 0.00000 0.00179 0.00179 2.04887 R4 2.05073 0.02702 0.00000 0.00241 0.00241 2.05314 R5 2.80314 0.01541 0.00000 -0.02333 -0.02342 2.77972 R6 2.04796 0.01811 0.00000 -0.00336 -0.00336 2.04460 R7 3.67198 -0.06817 0.00000 0.28181 0.28159 3.95357 R8 2.60125 -0.01337 0.00000 0.00639 0.00649 2.60774 R9 2.03696 0.01340 0.00000 0.00160 0.00160 2.03856 R10 2.64858 0.05406 0.00000 -0.01674 -0.01659 2.63200 R11 2.03510 0.01218 0.00000 0.00119 0.00119 2.03629 R12 2.97063 -0.01483 0.00000 0.00749 0.00720 2.97783 R13 2.04463 0.01879 0.00000 0.00273 0.00273 2.04736 R14 3.78764 -0.06815 0.00000 0.03401 0.03401 3.82165 R15 2.05135 0.02425 0.00000 0.00170 0.00170 2.05305 R16 2.04794 0.02232 0.00000 0.00169 0.00169 2.04963 R17 2.86621 -0.01694 0.00000 -0.01476 -0.01459 2.85161 R18 2.68580 -0.01599 0.00000 0.00152 0.00145 2.68725 R19 2.34777 -0.04972 0.00000 -0.00074 -0.00074 2.34703 R20 2.68910 0.05211 0.00000 -0.02193 -0.02151 2.66759 R21 2.04611 0.01648 0.00000 -0.00387 -0.00387 2.04224 R22 2.89746 -0.01493 0.00000 0.00197 0.00188 2.89934 R23 2.04598 0.01654 0.00000 0.00314 0.00314 2.04912 R24 2.70853 -0.02324 0.00000 -0.00558 -0.00578 2.70275 R25 2.34752 -0.05248 0.00000 -0.00069 -0.00069 2.34683 A1 1.81289 0.00312 0.00000 -0.00301 -0.00277 1.81012 A2 2.01926 -0.00013 0.00000 0.00417 0.00419 2.02345 A3 1.85919 -0.00031 0.00000 -0.00143 -0.00158 1.85761 A4 1.92605 0.00032 0.00000 -0.00097 -0.00123 1.92482 A5 1.94796 -0.00319 0.00000 0.00226 0.00240 1.95036 A6 1.89745 0.00005 0.00000 -0.00093 -0.00088 1.89657 A7 1.80914 0.01151 0.00000 0.01441 0.01408 1.82322 A8 2.00323 0.01343 0.00000 0.02548 0.02488 2.02811 A9 1.88221 -0.02231 0.00000 -0.02633 -0.02627 1.85594 A10 1.87759 -0.00272 0.00000 0.01686 0.01638 1.89397 A11 1.96468 0.00335 0.00000 -0.01630 -0.01650 1.94819 A12 1.92590 -0.00193 0.00000 -0.01273 -0.01227 1.91364 A13 2.06043 -0.00089 0.00000 0.00503 0.00504 2.06547 A14 2.09307 -0.00269 0.00000 -0.00111 -0.00111 2.09196 A15 2.12964 0.00357 0.00000 -0.00392 -0.00392 2.12572 A16 1.90857 0.00494 0.00000 0.00315 0.00337 1.91194 A17 2.19719 -0.00308 0.00000 -0.00106 -0.00121 2.19598 A18 2.17742 -0.00186 0.00000 -0.00211 -0.00225 2.17517 A19 1.94303 0.00578 0.00000 -0.00090 -0.00118 1.94185 A20 2.01376 0.01209 0.00000 -0.00304 -0.00303 2.01073 A21 1.82874 -0.01379 0.00000 0.01484 0.01487 1.84360 A22 1.84996 0.00186 0.00000 0.00213 0.00228 1.85224 A23 1.87351 -0.00212 0.00000 0.01157 0.01147 1.88498 A24 1.95204 -0.00460 0.00000 -0.02394 -0.02388 1.92816 A25 1.94660 0.00419 0.00000 0.00972 0.00962 1.95622 A26 1.92829 0.00028 0.00000 -0.00295 -0.00292 1.92537 A27 1.88266 0.00023 0.00000 -0.00207 -0.00205 1.88061 A28 1.82683 -0.00111 0.00000 -0.00179 -0.00183 1.82499 A29 1.96837 -0.00416 0.00000 -0.00364 -0.00354 1.96483 A30 1.91108 0.00055 0.00000 0.00062 0.00060 1.91168 A31 1.93073 -0.00887 0.00000 -0.00425 -0.00406 1.92667 A32 2.21886 0.02446 0.00000 0.01181 0.01169 2.23054 A33 2.12935 -0.01560 0.00000 -0.00659 -0.00672 2.12264 A34 1.79726 -0.00487 0.00000 -0.02483 -0.02448 1.77278 A35 1.81750 0.00324 0.00000 -0.03809 -0.03811 1.77940 A36 2.03929 -0.00369 0.00000 0.01018 0.01009 2.04937 A37 1.87956 -0.00721 0.00000 0.01457 0.01367 1.89323 A38 1.98707 0.00685 0.00000 0.02010 0.01982 2.00689 A39 1.92816 0.00445 0.00000 0.01263 0.01251 1.94067 A40 1.76949 -0.00282 0.00000 0.00954 0.00966 1.77915 A41 2.14129 0.00525 0.00000 0.00878 0.00832 2.14961 A42 1.82771 -0.00788 0.00000 -0.01359 -0.01333 1.81438 A43 1.78726 -0.00288 0.00000 -0.00063 -0.00058 1.78668 A44 2.06776 0.00646 0.00000 0.00231 0.00220 2.06996 A45 1.88585 0.00303 0.00000 -0.00416 -0.00417 1.88169 A46 1.94557 -0.00961 0.00000 0.00217 0.00197 1.94754 A47 2.22077 0.02532 0.00000 0.00048 0.00057 2.22135 A48 2.11576 -0.01558 0.00000 -0.00255 -0.00246 2.11330 A49 1.81043 0.02810 0.00000 -0.00196 -0.00215 1.80827 D1 1.20450 -0.00573 0.00000 -0.01649 -0.01653 1.18797 D2 -3.03614 0.00519 0.00000 0.02616 0.02664 -3.00950 D3 -0.88195 -0.00513 0.00000 0.00705 0.00737 -0.87458 D4 -2.96523 -0.00320 0.00000 -0.01743 -0.01762 -2.98285 D5 -0.92269 0.00772 0.00000 0.02522 0.02555 -0.89714 D6 1.23150 -0.00259 0.00000 0.00611 0.00628 1.23778 D7 -0.85440 -0.00344 0.00000 -0.01702 -0.01726 -0.87166 D8 1.18814 0.00748 0.00000 0.02563 0.02591 1.21405 D9 -2.94085 -0.00284 0.00000 0.00652 0.00664 -2.93421 D10 -0.41164 0.00349 0.00000 0.01460 0.01472 -0.39692 D11 1.61253 0.00483 0.00000 0.01646 0.01648 1.62901 D12 -2.58230 0.00581 0.00000 0.01422 0.01426 -2.56804 D13 -2.58647 0.00153 0.00000 0.01199 0.01208 -2.57438 D14 -0.56230 0.00287 0.00000 0.01384 0.01384 -0.54845 D15 1.52606 0.00385 0.00000 0.01161 0.01163 1.53769 D16 1.58482 0.00339 0.00000 0.01230 0.01244 1.59725 D17 -2.67420 0.00473 0.00000 0.01416 0.01420 -2.66000 D18 -0.58584 0.00571 0.00000 0.01192 0.01198 -0.57386 D19 -1.02673 0.01557 0.00000 -0.00251 -0.00235 -1.02908 D20 2.10581 0.01389 0.00000 -0.00187 -0.00166 2.10415 D21 3.12781 -0.00467 0.00000 -0.04767 -0.04769 3.08012 D22 -0.02284 -0.00635 0.00000 -0.04703 -0.04699 -0.06983 D23 1.00239 -0.00251 0.00000 -0.03301 -0.03303 0.96936 D24 -2.14826 -0.00418 0.00000 -0.03236 -0.03233 -2.18059 D25 -2.71257 -0.01078 0.00000 0.01749 0.01802 -2.69455 D26 1.61044 -0.00227 0.00000 0.02414 0.02411 1.63455 D27 -0.52100 -0.00813 0.00000 0.03051 0.03076 -0.49024 D28 1.58572 -0.01319 0.00000 0.02447 0.02480 1.61051 D29 -0.37445 -0.00468 0.00000 0.03112 0.03089 -0.34357 D30 -2.50590 -0.01055 0.00000 0.03749 0.03754 -2.46836 D31 -0.51206 -0.01063 0.00000 0.02280 0.02331 -0.48875 D32 -2.47223 -0.00213 0.00000 0.02945 0.02940 -2.44283 D33 1.67951 -0.00799 0.00000 0.03582 0.03605 1.71556 D34 -0.13357 0.00037 0.00000 0.00710 0.00731 -0.12627 D35 3.00950 0.00071 0.00000 0.01969 0.01987 3.02937 D36 3.01728 0.00212 0.00000 0.00643 0.00658 3.02385 D37 -0.12283 0.00245 0.00000 0.01901 0.01914 -0.10369 D38 0.99483 -0.00876 0.00000 -0.01842 -0.01836 0.97646 D39 3.10387 0.00717 0.00000 -0.01855 -0.01849 3.08538 D40 -1.02487 -0.00132 0.00000 -0.03992 -0.03981 -1.06468 D41 -2.14823 -0.00909 0.00000 -0.03083 -0.03074 -2.17897 D42 -0.03918 0.00684 0.00000 -0.03095 -0.03087 -0.07005 D43 2.11526 -0.00165 0.00000 -0.05233 -0.05219 2.06307 D44 -0.70919 0.01537 0.00000 0.00267 0.00264 -0.70655 D45 -2.79454 0.01352 0.00000 0.00219 0.00219 -2.79235 D46 1.41250 0.01576 0.00000 0.00449 0.00448 1.41698 D47 -2.91176 -0.00473 0.00000 0.00557 0.00561 -2.90616 D48 1.28608 -0.00659 0.00000 0.00509 0.00516 1.29124 D49 -0.79008 -0.00435 0.00000 0.00740 0.00745 -0.78263 D50 1.28277 0.00073 0.00000 0.02646 0.02643 1.30920 D51 -0.80258 -0.00112 0.00000 0.02598 0.02598 -0.77659 D52 -2.87873 0.00111 0.00000 0.02828 0.02827 -2.85046 D53 1.53272 -0.00898 0.00000 0.04788 0.04807 1.58079 D54 -0.43817 -0.00565 0.00000 0.03694 0.03697 -0.40120 D55 -2.59044 -0.00634 0.00000 0.04908 0.04925 -2.54119 D56 -0.53469 -0.00776 0.00000 0.03609 0.03625 -0.49844 D57 -2.50558 -0.00442 0.00000 0.02515 0.02515 -2.48043 D58 1.62534 -0.00511 0.00000 0.03729 0.03742 1.66277 D59 -2.55685 -0.00624 0.00000 0.03958 0.03973 -2.51712 D60 1.75544 -0.00290 0.00000 0.02864 0.02863 1.78407 D61 -0.39682 -0.00359 0.00000 0.04078 0.04090 -0.35592 D62 -1.83166 0.00239 0.00000 0.00565 0.00561 -1.82605 D63 0.08238 0.00134 0.00000 -0.04184 -0.04206 0.04032 D64 2.22655 0.00630 0.00000 -0.00163 -0.00138 2.22517 D65 1.21177 0.00108 0.00000 0.01626 0.01623 1.22800 D66 3.12581 0.00004 0.00000 -0.03122 -0.03144 3.09437 D67 -1.01320 0.00500 0.00000 0.00899 0.00924 -1.00396 D68 0.14641 0.00005 0.00000 0.02287 0.02273 0.16914 D69 -2.90291 -0.00134 0.00000 0.01168 0.01167 -2.89124 D70 -0.57987 -0.01188 0.00000 -0.01177 -0.01115 -0.59102 D71 1.64488 -0.00850 0.00000 0.00179 0.00209 1.64696 D72 -2.56662 -0.00325 0.00000 -0.00266 -0.00240 -2.56903 D73 -2.47995 -0.00511 0.00000 0.02655 0.02712 -2.45283 D74 -0.25520 -0.00173 0.00000 0.04012 0.04036 -0.21484 D75 1.81648 0.00351 0.00000 0.03567 0.03587 1.85235 D76 1.62332 -0.01167 0.00000 -0.01664 -0.01627 1.60704 D77 -2.43512 -0.00829 0.00000 -0.00307 -0.00304 -2.43816 D78 -0.36344 -0.00304 0.00000 -0.00752 -0.00752 -0.37096 D79 2.33083 -0.00517 0.00000 -0.01331 -0.01314 2.31769 D80 -0.86094 -0.00285 0.00000 -0.01118 -0.01110 -0.87204 D81 0.36889 -0.00190 0.00000 -0.02952 -0.02947 0.33943 D82 -2.82287 0.00041 0.00000 -0.02740 -0.02743 -2.85030 D83 -1.82689 -0.00937 0.00000 -0.02976 -0.02961 -1.85650 D84 1.26453 -0.00706 0.00000 -0.02764 -0.02757 1.23696 D85 -0.31786 -0.00313 0.00000 0.00402 0.00408 -0.31378 D86 2.87044 -0.00662 0.00000 0.00195 0.00209 2.87253 Item Value Threshold Converged? Maximum Force 0.068170 0.000450 NO RMS Force 0.014662 0.000300 NO Maximum Displacement 0.146428 0.001800 NO RMS Displacement 0.033759 0.001200 NO Predicted change in Energy= 2.213443D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845328 -0.944313 0.265970 2 6 0 -0.458241 -0.962862 0.977853 3 6 0 -1.434375 -0.524839 -0.031620 4 6 0 -1.264592 0.715454 -0.612247 5 6 0 -0.231404 1.393295 0.030346 6 6 0 1.101449 0.552870 0.012281 7 1 0 1.681989 -1.384048 0.797146 8 1 0 -0.775118 -1.920387 1.369468 9 1 0 -2.252078 -1.173219 -0.304914 10 1 0 -1.844626 1.114656 -1.427926 11 1 0 0.017101 2.360631 -0.389530 12 1 0 1.700988 0.974200 0.814379 13 1 0 1.637398 0.642258 -0.926425 14 1 0 0.696765 -1.490135 -0.661629 15 6 0 -1.303682 -0.120050 3.526529 16 6 0 -0.294449 0.417219 2.541693 17 6 0 -0.821503 1.587916 1.954854 18 6 0 -2.291788 1.540778 2.390755 19 8 0 -2.479195 0.680116 3.517571 20 1 0 0.691086 0.593758 2.948488 21 1 0 -0.416606 2.547448 2.256791 22 8 0 -3.240189 2.181168 1.908339 23 8 0 -1.227090 -1.157086 4.205677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485400 0.000000 3 C 2.336999 1.470966 0.000000 4 C 2.824509 2.448544 1.379956 0.000000 5 C 2.584430 2.549648 2.264998 1.392793 0.000000 6 C 1.539971 2.379581 2.755683 2.452472 1.575798 7 H 1.084213 2.188752 3.337187 3.882865 3.458713 8 H 2.190039 1.081955 2.084520 3.333832 3.615157 9 H 3.157883 2.215309 1.078760 2.153291 3.283674 10 H 3.787411 3.467841 2.192241 1.077559 2.192414 11 H 3.469624 3.625093 3.249742 2.097367 1.083416 12 H 2.171082 2.905375 3.576778 3.301042 2.127085 13 H 2.136910 3.254902 3.405669 2.919865 2.229773 14 H 1.086477 2.073634 2.422904 2.951946 3.107169 15 C 3.991102 2.814400 3.583484 4.222447 3.957687 16 C 2.886481 2.092139 2.967970 3.313225 2.695100 17 C 3.470279 2.755532 2.964022 2.747276 2.022332 18 C 4.531213 3.409751 3.296943 3.279377 3.136633 19 O 4.925864 3.637829 3.891057 4.304870 4.209742 20 H 3.096023 2.761778 3.827518 4.064274 3.163195 21 H 4.212866 3.736267 3.963789 3.508085 2.514642 22 O 5.399764 4.299996 3.787728 3.522024 3.633234 23 O 4.456622 3.323807 4.289218 5.169158 4.992917 6 7 8 9 10 6 C 0.000000 7 H 2.169030 0.000000 8 H 3.388282 2.579260 0.000000 9 H 3.784988 4.090949 2.354406 0.000000 10 H 3.327034 4.861222 4.263889 2.580996 0.000000 11 H 2.145988 4.266459 4.695615 4.200527 2.469159 12 H 1.086428 2.358388 3.849397 4.635834 4.197503 13 H 1.084620 2.660564 4.202202 4.337079 3.549528 14 H 2.189016 1.763504 2.544977 2.987198 3.718980 15 C 4.311312 4.238095 2.858934 4.085165 5.134563 16 C 2.892206 3.192853 2.658863 3.803285 4.318257 17 C 2.922782 4.054668 3.557108 3.844082 3.565663 18 C 4.259948 5.185085 3.914458 3.825440 3.868315 19 O 5.012411 5.383023 3.779000 4.254154 5.004942 20 H 2.965026 3.085754 3.311190 4.729593 5.084699 21 H 3.364618 4.689491 4.569181 4.875925 4.203483 22 O 5.009612 6.178458 4.815570 4.138450 3.770372 23 O 5.092210 4.486906 2.971697 4.625612 6.105705 11 12 13 14 15 11 H 0.000000 12 H 2.491398 0.000000 13 H 2.422070 1.773309 0.000000 14 H 3.919743 3.043027 2.345636 0.000000 15 C 4.820141 4.192992 5.390720 4.839378 0.000000 16 C 3.530720 2.697335 3.976244 3.857690 1.509010 17 C 2.607006 2.835541 3.904130 4.315729 2.370613 18 C 3.705822 4.329924 5.220108 5.237837 2.241581 19 O 4.931639 4.986750 6.057794 5.680002 1.422033 20 H 3.836465 2.391456 3.989086 4.168403 2.196076 21 H 2.688125 3.006637 4.240465 5.104786 3.084588 22 O 3.990281 5.202764 5.847648 5.965132 3.415289 23 O 5.919313 4.961544 6.146657 5.244311 1.241995 16 17 18 19 20 16 C 0.000000 17 C 1.411630 0.000000 18 C 2.296635 1.534266 0.000000 19 O 2.407191 2.452372 1.430236 0.000000 20 H 1.080707 2.064845 3.178908 3.222111 0.000000 21 H 2.152665 1.084347 2.132519 3.054631 2.349964 22 O 3.491424 2.490814 1.241889 2.328497 4.365398 23 O 2.473276 3.572917 3.421402 2.327352 2.885373 21 22 23 21 H 0.000000 22 O 2.868483 0.000000 23 O 4.263638 4.524850 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.255833 -1.312871 0.109621 2 6 0 -0.949061 -1.010894 0.748033 3 6 0 -1.179919 0.242509 1.482489 4 6 0 -1.592541 1.351458 0.772379 5 6 0 -1.551995 1.072936 -0.591678 6 6 0 -2.414974 -0.198393 -0.941152 7 1 0 -2.340623 -2.286655 -0.359497 8 1 0 -0.573798 -1.751528 1.441767 9 1 0 -1.033046 0.273934 2.550741 10 1 0 -1.889255 2.296903 1.195733 11 1 0 -1.911229 1.866752 -1.235570 12 1 0 -2.035260 -0.530250 -1.903449 13 1 0 -3.472492 0.026843 -1.026730 14 1 0 -3.005161 -1.237750 0.892753 15 6 0 1.722320 -1.102325 -0.132996 16 6 0 0.421237 -0.749631 -0.811155 17 6 0 0.381802 0.648230 -1.003843 18 6 0 1.550829 1.132685 -0.136289 19 8 0 2.470523 0.074348 0.145955 20 1 0 0.230404 -1.276880 -1.735016 21 1 0 0.527649 1.038528 -2.004945 22 8 0 1.763439 2.289898 0.261129 23 8 0 2.104990 -2.222011 0.244385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2676108 0.7828840 0.6020069 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 462.3811661343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.002722 0.006844 0.003978 Ang= 0.96 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) = 0.262507331492E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0006 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 0.004317703 0.044314137 0.017584679 2 6 -0.016414022 0.012755571 0.015945074 3 6 -0.016960443 0.028253148 -0.003921598 4 6 -0.036922956 -0.064784642 0.016265708 5 6 0.061663836 0.024891536 0.036374674 6 6 -0.034636422 -0.000029087 0.019355739 7 1 0.015259345 -0.009306606 0.014375928 8 1 0.001366821 -0.010348630 0.025007474 9 1 -0.009683941 -0.009537479 -0.001061228 10 1 -0.009959299 0.005124753 -0.006466207 11 1 -0.001666325 0.024564590 0.009083777 12 1 0.016534913 0.006190308 0.016295502 13 1 0.005308559 0.008968002 -0.021043647 14 1 0.003425677 -0.012620552 -0.024011441 15 6 0.009136770 -0.037862401 0.007995612 16 6 -0.002724850 -0.070537059 -0.012040709 17 6 -0.025643005 0.017621053 -0.055771880 18 6 -0.029788368 0.034764309 -0.029545626 19 8 0.023057804 -0.001019335 -0.031622323 20 1 0.021804989 -0.020204199 -0.000085880 21 1 0.010092683 0.015640226 -0.007407374 22 8 0.028584139 -0.031873621 0.032187852 23 8 -0.016153606 0.045035978 -0.017494106 ------------------------------------------------------------------- Cartesian Forces: Max 0.070537059 RMS 0.025091266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064292358 RMS 0.014517245 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 --- -0.01052 0.00420 0.00551 0.00674 0.01051 Eigenvalues --- 0.01093 0.01134 0.01457 0.01798 0.02097 Eigenvalues --- 0.02434 0.02479 0.03074 0.03302 0.03493 Eigenvalues --- 0.03601 0.03719 0.03792 0.03957 0.03982 Eigenvalues --- 0.04383 0.04419 0.04803 0.04876 0.05271 Eigenvalues --- 0.06001 0.06765 0.06880 0.07085 0.07211 Eigenvalues --- 0.08370 0.10110 0.10201 0.10546 0.10930 Eigenvalues --- 0.12142 0.14811 0.15315 0.17988 0.20744 Eigenvalues --- 0.22533 0.28549 0.29060 0.30635 0.32444 Eigenvalues --- 0.33080 0.36541 0.37991 0.40049 0.40094 Eigenvalues --- 0.40173 0.40500 0.40705 0.41115 0.41236 Eigenvalues --- 0.43006 0.44514 0.45934 0.50391 0.53986 Eigenvalues --- 0.65101 0.94463 0.952911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 A35 A9 D5 1 0.65457 -0.39806 -0.13337 -0.11060 0.10937 D2 D8 D78 A40 D50 1 0.10873 0.10685 -0.10579 0.10415 0.10035 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02863 -0.02863 -0.13021 0.01093 2 R2 -0.00658 0.00658 0.00019 0.00420 3 R3 0.02734 -0.02734 -0.00009 0.00551 4 R4 0.03169 -0.03169 0.00429 0.00674 5 R5 0.04505 -0.04505 0.00112 0.01051 6 R6 0.02299 -0.02299 -0.00545 -0.01052 7 R7 -0.53775 0.53775 0.00062 0.01134 8 R8 -0.04750 0.04750 0.00248 0.01457 9 R9 0.01685 -0.01685 0.00240 0.01798 10 R10 0.12637 -0.12637 0.00127 0.02097 11 R11 0.01454 -0.01454 -0.00363 0.02434 12 R12 -0.03921 0.03921 -0.00531 0.02479 13 R13 0.02580 -0.02580 0.00927 0.03074 14 R14 -0.71244 0.71244 -0.00213 0.03302 15 R15 0.03160 -0.03160 -0.00211 0.03493 16 R16 0.02812 -0.02812 0.00381 0.03601 17 R17 -0.03059 0.03059 0.00623 0.03719 18 R18 -0.01472 0.01472 -0.00036 0.03792 19 R19 -0.03155 0.03155 0.00393 0.03957 20 R20 0.13335 -0.13335 0.00141 0.03982 21 R21 0.02059 -0.02059 0.00715 0.04383 22 R22 -0.01718 0.01718 0.00025 0.04419 23 R23 0.02759 -0.02759 0.00489 0.04803 24 R24 -0.04031 0.04031 -0.00003 0.04876 25 R25 -0.03176 0.03176 -0.00455 0.05271 26 A1 0.00394 -0.00394 -0.00032 0.06001 27 A2 -0.00660 0.00660 -0.00394 0.06765 28 A3 0.00846 -0.00846 -0.00084 0.06880 29 A4 -0.00204 0.00204 -0.00428 0.07085 30 A5 -0.00224 0.00224 -0.01057 0.07211 31 A6 -0.00118 0.00118 0.00448 0.08370 32 A7 0.02636 -0.02636 0.00770 0.10110 33 A8 0.04173 -0.04173 0.01198 0.10201 34 A9 -0.08251 0.08251 0.00048 0.10546 35 A10 0.00375 -0.00375 -0.00449 0.10930 36 A11 0.00289 -0.00289 0.00078 0.12142 37 A12 0.00761 -0.00761 -0.01364 0.14811 38 A13 -0.01876 0.01876 -0.00365 0.15315 39 A14 -0.00772 0.00772 -0.00448 0.17988 40 A15 0.02652 -0.02652 -0.00182 0.20744 41 A16 0.01266 -0.01266 0.00361 0.22533 42 A17 0.00420 -0.00420 -0.01844 0.28549 43 A18 -0.01690 0.01690 0.00197 0.29060 44 A19 0.00315 -0.00315 -0.00859 0.30635 45 A20 0.02208 -0.02208 -0.00566 0.32444 46 A21 -0.01840 0.01840 -0.00503 0.33080 47 A22 -0.02209 0.02209 -0.01959 0.36541 48 A23 0.00205 -0.00205 0.00731 0.37991 49 A24 0.01327 -0.01327 0.00046 0.40049 50 A25 0.00827 -0.00827 0.00650 0.40094 51 A26 -0.00959 0.00959 0.00348 0.40173 52 A27 0.01651 -0.01651 0.00538 0.40500 53 A28 0.00510 -0.00510 0.00682 0.40705 54 A29 -0.01402 0.01402 0.00080 0.41115 55 A30 -0.00763 0.00763 0.00089 0.41236 56 A31 -0.01189 0.01189 -0.00608 0.43006 57 A32 0.05888 -0.05888 0.00471 0.44514 58 A33 -0.05067 0.05067 0.00584 0.45934 59 A34 -0.02655 0.02655 -0.02696 0.50391 60 A35 0.02196 -0.02196 0.00105 0.53986 61 A36 -0.02481 0.02481 0.01908 0.65101 62 A37 -0.01939 0.01939 -0.01163 0.94463 63 A38 0.03444 -0.03444 -0.02890 0.95291 64 A39 0.00982 -0.00982 0.000001000.00000 65 A40 0.03956 -0.03956 0.000001000.00000 66 A41 -0.01314 0.01314 0.000001000.00000 67 A42 -0.01544 0.01544 0.000001000.00000 68 A43 -0.00841 0.00841 0.000001000.00000 69 A44 -0.00702 0.00702 0.000001000.00000 70 A45 0.00470 -0.00470 0.000001000.00000 71 A46 -0.01472 0.01472 0.000001000.00000 72 A47 0.06102 -0.06102 0.000001000.00000 73 A48 -0.04702 0.04702 0.000001000.00000 74 A49 0.05582 -0.05582 0.000001000.00000 75 D1 -0.00554 0.00554 0.000001000.00000 76 D2 0.04190 -0.04190 0.000001000.00000 77 D3 0.01587 -0.01587 0.000001000.00000 78 D4 -0.00909 0.00909 0.000001000.00000 79 D5 0.03835 -0.03835 0.000001000.00000 80 D6 0.01232 -0.01232 0.000001000.00000 81 D7 -0.00851 0.00851 0.000001000.00000 82 D8 0.03893 -0.03893 0.000001000.00000 83 D9 0.01290 -0.01290 0.000001000.00000 84 D10 0.02503 -0.02503 0.000001000.00000 85 D11 0.03034 -0.03034 0.000001000.00000 86 D12 0.02556 -0.02556 0.000001000.00000 87 D13 0.03164 -0.03164 0.000001000.00000 88 D14 0.03695 -0.03695 0.000001000.00000 89 D15 0.03218 -0.03218 0.000001000.00000 90 D16 0.03605 -0.03605 0.000001000.00000 91 D17 0.04136 -0.04136 0.000001000.00000 92 D18 0.03658 -0.03658 0.000001000.00000 93 D19 0.02027 -0.02027 0.000001000.00000 94 D20 0.02584 -0.02584 0.000001000.00000 95 D21 -0.04669 0.04669 0.000001000.00000 96 D22 -0.04112 0.04112 0.000001000.00000 97 D23 -0.06047 0.06047 0.000001000.00000 98 D24 -0.05490 0.05490 0.000001000.00000 99 D25 -0.07867 0.07867 0.000001000.00000 100 D26 -0.05645 0.05645 0.000001000.00000 101 D27 -0.07097 0.07097 0.000001000.00000 102 D28 -0.06519 0.06519 0.000001000.00000 103 D29 -0.04298 0.04298 0.000001000.00000 104 D30 -0.05750 0.05750 0.000001000.00000 105 D31 -0.07684 0.07684 0.000001000.00000 106 D32 -0.05462 0.05462 0.000001000.00000 107 D33 -0.06914 0.06914 0.000001000.00000 108 D34 0.00365 -0.00365 0.000001000.00000 109 D35 0.00772 -0.00772 0.000001000.00000 110 D36 -0.00185 0.00185 0.000001000.00000 111 D37 0.00221 -0.00221 0.000001000.00000 112 D38 -0.00481 0.00481 0.000001000.00000 113 D39 -0.01545 0.01545 0.000001000.00000 114 D40 0.00179 -0.00179 0.000001000.00000 115 D41 -0.00861 0.00861 0.000001000.00000 116 D42 -0.01925 0.01925 0.000001000.00000 117 D43 -0.00202 0.00202 0.000001000.00000 118 D44 0.00959 -0.00959 0.000001000.00000 119 D45 0.01361 -0.01361 0.000001000.00000 120 D46 0.02701 -0.02701 0.000001000.00000 121 D47 -0.00475 0.00475 0.000001000.00000 122 D48 -0.00073 0.00073 0.000001000.00000 123 D49 0.01267 -0.01267 0.000001000.00000 124 D50 -0.00964 0.00964 0.000001000.00000 125 D51 -0.00562 0.00562 0.000001000.00000 126 D52 0.00778 -0.00778 0.000001000.00000 127 D53 -0.05642 0.05642 0.000001000.00000 128 D54 -0.07056 0.07056 0.000001000.00000 129 D55 -0.05330 0.05330 0.000001000.00000 130 D56 -0.05141 0.05141 0.000001000.00000 131 D57 -0.06554 0.06554 0.000001000.00000 132 D58 -0.04828 0.04828 0.000001000.00000 133 D59 -0.03332 0.03332 0.000001000.00000 134 D60 -0.04746 0.04746 0.000001000.00000 135 D61 -0.03019 0.03019 0.000001000.00000 136 D62 0.02281 -0.02281 0.000001000.00000 137 D63 0.02993 -0.02993 0.000001000.00000 138 D64 0.05272 -0.05272 0.000001000.00000 139 D65 -0.02859 0.02859 0.000001000.00000 140 D66 -0.02147 0.02147 0.000001000.00000 141 D67 0.00132 -0.00132 0.000001000.00000 142 D68 -0.02463 0.02463 0.000001000.00000 143 D69 0.01679 -0.01679 0.000001000.00000 144 D70 -0.04338 0.04338 0.000001000.00000 145 D71 -0.04411 0.04411 0.000001000.00000 146 D72 -0.04822 0.04822 0.000001000.00000 147 D73 -0.01695 0.01695 0.000001000.00000 148 D74 -0.01768 0.01768 0.000001000.00000 149 D75 -0.02179 0.02179 0.000001000.00000 150 D76 -0.05400 0.05400 0.000001000.00000 151 D77 -0.05473 0.05473 0.000001000.00000 152 D78 -0.05884 0.05884 0.000001000.00000 153 D79 0.03446 -0.03446 0.000001000.00000 154 D80 0.01547 -0.01547 0.000001000.00000 155 D81 -0.00347 0.00347 0.000001000.00000 156 D82 -0.02247 0.02247 0.000001000.00000 157 D83 0.00700 -0.00700 0.000001000.00000 158 D84 -0.01199 0.01199 0.000001000.00000 159 D85 0.00959 -0.00959 0.000001000.00000 160 D86 0.02389 -0.02389 0.000001000.00000 RFO step: Lambda0=1.357921595D-01 Lambda=-2.05043939D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.255 Iteration 1 RMS(Cart)= 0.02633132 RMS(Int)= 0.00620643 Iteration 2 RMS(Cart)= 0.00975444 RMS(Int)= 0.00015348 Iteration 3 RMS(Cart)= 0.00001757 RMS(Int)= 0.00015299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80700 0.01835 0.00000 -0.00113 -0.00101 2.80599 R2 2.91012 0.00810 0.00000 0.00025 0.00026 2.91039 R3 2.04887 0.02259 0.00000 -0.00168 -0.00168 2.04718 R4 2.05314 0.02637 0.00000 -0.00214 -0.00214 2.05100 R5 2.77972 0.01626 0.00000 -0.00532 -0.00547 2.77425 R6 2.04460 0.01781 0.00000 0.00048 0.00048 2.04508 R7 3.95357 -0.06168 0.00000 0.01766 0.01783 3.97140 R8 2.60774 -0.01270 0.00000 0.00751 0.00748 2.61522 R9 2.03856 0.01334 0.00000 -0.00103 -0.00103 2.03753 R10 2.63200 0.05915 0.00000 -0.02638 -0.02628 2.60572 R11 2.03629 0.01215 0.00000 -0.00054 -0.00054 2.03575 R12 2.97783 -0.01658 0.00000 -0.00772 -0.00780 2.97002 R13 2.04736 0.01803 0.00000 -0.00546 -0.00546 2.04190 R14 3.82165 -0.06429 0.00000 0.28532 0.28507 4.10672 R15 2.05305 0.02356 0.00000 -0.00164 -0.00164 2.05141 R16 2.04963 0.02157 0.00000 -0.00117 -0.00117 2.04846 R17 2.85161 -0.01714 0.00000 0.00995 0.00999 2.86161 R18 2.68725 -0.01325 0.00000 -0.00265 -0.00265 2.68460 R19 2.34703 -0.04817 0.00000 0.00215 0.00215 2.34918 R20 2.66759 0.05351 0.00000 -0.02190 -0.02171 2.64588 R21 2.04224 0.01655 0.00000 -0.00014 -0.00014 2.04210 R22 2.89934 -0.01419 0.00000 -0.00920 -0.00923 2.89011 R23 2.04912 0.01555 0.00000 -0.00731 -0.00731 2.04181 R24 2.70275 -0.02120 0.00000 0.00757 0.00752 2.71028 R25 2.34683 -0.05077 0.00000 0.00208 0.00208 2.34891 A1 1.81012 0.00437 0.00000 0.00268 0.00285 1.81297 A2 2.02345 -0.00024 0.00000 -0.00239 -0.00246 2.02099 A3 1.85761 -0.00086 0.00000 0.00018 0.00015 1.85776 A4 1.92482 -0.00025 0.00000 0.00144 0.00138 1.92620 A5 1.95036 -0.00343 0.00000 -0.00186 -0.00190 1.94846 A6 1.89657 0.00027 0.00000 -0.00013 -0.00010 1.89646 A7 1.82322 0.01213 0.00000 -0.00455 -0.00497 1.81826 A8 2.02811 0.01388 0.00000 -0.01441 -0.01444 2.01367 A9 1.85594 -0.02415 0.00000 0.02780 0.02789 1.88382 A10 1.89397 -0.00331 0.00000 -0.00649 -0.00651 1.88746 A11 1.94819 0.00406 0.00000 0.00961 0.00956 1.95775 A12 1.91364 -0.00194 0.00000 -0.01041 -0.01035 1.90328 A13 2.06547 -0.00117 0.00000 0.00551 0.00555 2.07102 A14 2.09196 -0.00213 0.00000 -0.00039 -0.00041 2.09156 A15 2.12572 0.00329 0.00000 -0.00514 -0.00516 2.12056 A16 1.91194 0.00512 0.00000 -0.00036 -0.00010 1.91184 A17 2.19598 -0.00379 0.00000 -0.00223 -0.00237 2.19361 A18 2.17517 -0.00133 0.00000 0.00251 0.00238 2.17755 A19 1.94185 0.00663 0.00000 0.01492 0.01454 1.95638 A20 2.01073 0.01233 0.00000 0.01338 0.01259 2.02332 A21 1.84360 -0.01469 0.00000 -0.02546 -0.02539 1.81821 A22 1.85224 0.00157 0.00000 0.02379 0.02345 1.87569 A23 1.88498 -0.00211 0.00000 -0.01733 -0.01743 1.86755 A24 1.92816 -0.00446 0.00000 -0.01185 -0.01151 1.91665 A25 1.95622 0.00373 0.00000 -0.00281 -0.00283 1.95339 A26 1.92537 0.00089 0.00000 -0.00023 -0.00026 1.92512 A27 1.88061 0.00010 0.00000 0.00004 0.00007 1.88068 A28 1.82499 -0.00120 0.00000 0.00300 0.00302 1.82801 A29 1.96483 -0.00403 0.00000 -0.00018 -0.00019 1.96464 A30 1.91168 0.00053 0.00000 0.00027 0.00027 1.91195 A31 1.92667 -0.00917 0.00000 0.00159 0.00163 1.92830 A32 2.23054 0.02371 0.00000 -0.00534 -0.00547 2.22507 A33 2.12264 -0.01461 0.00000 0.00536 0.00525 2.12789 A34 1.77278 -0.00615 0.00000 0.00474 0.00476 1.77754 A35 1.77940 0.00239 0.00000 0.01982 0.02007 1.79947 A36 2.04937 -0.00295 0.00000 -0.00510 -0.00531 2.04406 A37 1.89323 -0.00713 0.00000 -0.00388 -0.00406 1.88917 A38 2.00689 0.00722 0.00000 -0.00862 -0.00861 1.99828 A39 1.94067 0.00485 0.00000 -0.00361 -0.00367 1.93699 A40 1.77915 -0.00377 0.00000 -0.03683 -0.03675 1.74240 A41 2.14961 0.00497 0.00000 0.01225 0.01203 2.16164 A42 1.81438 -0.00821 0.00000 -0.01314 -0.01286 1.80153 A43 1.78668 -0.00198 0.00000 0.00802 0.00814 1.79481 A44 2.06996 0.00661 0.00000 0.01893 0.01831 2.08827 A45 1.88169 0.00355 0.00000 0.01232 0.01206 1.89375 A46 1.94754 -0.01049 0.00000 -0.00127 -0.00133 1.94621 A47 2.22135 0.02499 0.00000 0.00018 0.00018 2.22152 A48 2.11330 -0.01437 0.00000 0.00159 0.00158 2.11488 A49 1.80827 0.02838 0.00000 -0.00639 -0.00633 1.80195 D1 1.18797 -0.00612 0.00000 0.00021 0.00023 1.18820 D2 -3.00950 0.00633 0.00000 -0.01944 -0.01938 -3.02889 D3 -0.87458 -0.00559 0.00000 -0.02105 -0.02111 -0.89569 D4 -2.98285 -0.00346 0.00000 0.00255 0.00257 -2.98028 D5 -0.89714 0.00899 0.00000 -0.01711 -0.01704 -0.91418 D6 1.23778 -0.00292 0.00000 -0.01872 -0.01877 1.21901 D7 -0.87166 -0.00390 0.00000 0.00099 0.00099 -0.87067 D8 1.21405 0.00855 0.00000 -0.01866 -0.01862 1.19543 D9 -2.93421 -0.00337 0.00000 -0.02027 -0.02035 -2.95456 D10 -0.39692 0.00369 0.00000 -0.01849 -0.01851 -0.41543 D11 1.62901 0.00503 0.00000 -0.01663 -0.01666 1.61235 D12 -2.56804 0.00625 0.00000 -0.01642 -0.01644 -2.58448 D13 -2.57438 0.00141 0.00000 -0.01807 -0.01809 -2.59247 D14 -0.54845 0.00276 0.00000 -0.01622 -0.01624 -0.56469 D15 1.53769 0.00397 0.00000 -0.01600 -0.01602 1.52167 D16 1.59725 0.00355 0.00000 -0.01764 -0.01763 1.57963 D17 -2.66000 0.00489 0.00000 -0.01579 -0.01578 -2.67578 D18 -0.57386 0.00610 0.00000 -0.01557 -0.01556 -0.58942 D19 -1.02908 0.01770 0.00000 0.00505 0.00504 -1.02404 D20 2.10415 0.01592 0.00000 0.00296 0.00298 2.10714 D21 3.08012 -0.00406 0.00000 0.02833 0.02835 3.10848 D22 -0.06983 -0.00584 0.00000 0.02625 0.02630 -0.04353 D23 0.96936 -0.00199 0.00000 0.03956 0.03961 1.00896 D24 -2.18059 -0.00378 0.00000 0.03748 0.03755 -2.14305 D25 -2.69455 -0.01059 0.00000 0.03157 0.03176 -2.66279 D26 1.63455 -0.00180 0.00000 0.02817 0.02827 1.66283 D27 -0.49024 -0.00802 0.00000 0.02094 0.02105 -0.46919 D28 1.61051 -0.01344 0.00000 0.01671 0.01674 1.62725 D29 -0.34357 -0.00465 0.00000 0.01332 0.01325 -0.33032 D30 -2.46836 -0.01087 0.00000 0.00609 0.00603 -2.46233 D31 -0.48875 -0.01061 0.00000 0.02560 0.02570 -0.46305 D32 -2.44283 -0.00182 0.00000 0.02221 0.02222 -2.42061 D33 1.71556 -0.00804 0.00000 0.01498 0.01500 1.73055 D34 -0.12627 0.00047 0.00000 0.00592 0.00600 -0.12027 D35 3.02937 0.00062 0.00000 0.01184 0.01197 3.04133 D36 3.02385 0.00232 0.00000 0.00802 0.00807 3.03192 D37 -0.10369 0.00247 0.00000 0.01394 0.01403 -0.08966 D38 0.97646 -0.00913 0.00000 -0.01274 -0.01283 0.96364 D39 3.08538 0.00718 0.00000 0.04029 0.04052 3.12590 D40 -1.06468 -0.00151 0.00000 0.01496 0.01521 -1.04947 D41 -2.17897 -0.00929 0.00000 -0.01862 -0.01877 -2.19774 D42 -0.07005 0.00701 0.00000 0.03440 0.03458 -0.03548 D43 2.06307 -0.00168 0.00000 0.00908 0.00927 2.07235 D44 -0.70655 0.01650 0.00000 0.01836 0.01849 -0.68806 D45 -2.79235 0.01420 0.00000 0.01828 0.01845 -2.77389 D46 1.41698 0.01643 0.00000 0.01620 0.01637 1.43334 D47 -2.90616 -0.00424 0.00000 -0.02436 -0.02455 -2.93071 D48 1.29124 -0.00653 0.00000 -0.02444 -0.02459 1.26664 D49 -0.78263 -0.00431 0.00000 -0.02652 -0.02668 -0.80931 D50 1.30920 0.00120 0.00000 -0.01431 -0.01440 1.29480 D51 -0.77659 -0.00110 0.00000 -0.01438 -0.01444 -0.79103 D52 -2.85046 0.00113 0.00000 -0.01647 -0.01653 -2.86698 D53 1.58079 -0.00830 0.00000 0.00254 0.00258 1.58337 D54 -0.40120 -0.00526 0.00000 0.01543 0.01560 -0.38560 D55 -2.54119 -0.00607 0.00000 0.00184 0.00226 -2.53892 D56 -0.49844 -0.00722 0.00000 0.00728 0.00707 -0.49137 D57 -2.48043 -0.00417 0.00000 0.02018 0.02009 -2.46034 D58 1.66277 -0.00498 0.00000 0.00658 0.00675 1.66952 D59 -2.51712 -0.00549 0.00000 -0.00489 -0.00494 -2.52206 D60 1.78407 -0.00244 0.00000 0.00801 0.00808 1.79215 D61 -0.35592 -0.00325 0.00000 -0.00559 -0.00525 -0.36117 D62 -1.82605 0.00372 0.00000 -0.01871 -0.01891 -1.84496 D63 0.04032 0.00156 0.00000 0.00383 0.00387 0.04419 D64 2.22517 0.00758 0.00000 -0.01045 -0.01042 2.21475 D65 1.22800 0.00176 0.00000 0.00265 0.00244 1.23045 D66 3.09437 -0.00040 0.00000 0.02519 0.02522 3.11959 D67 -1.00396 0.00562 0.00000 0.01092 0.01093 -0.99303 D68 0.16914 0.00049 0.00000 -0.00082 -0.00087 0.16828 D69 -2.89124 0.00008 0.00000 -0.02003 -0.02021 -2.91144 D70 -0.59102 -0.01282 0.00000 0.00498 0.00510 -0.58592 D71 1.64696 -0.00983 0.00000 0.00577 0.00582 1.65278 D72 -2.56903 -0.00321 0.00000 0.03757 0.03791 -2.53112 D73 -2.45283 -0.00473 0.00000 -0.00717 -0.00714 -2.45997 D74 -0.21484 -0.00174 0.00000 -0.00637 -0.00642 -0.22126 D75 1.85235 0.00488 0.00000 0.02542 0.02567 1.87802 D76 1.60704 -0.01222 0.00000 0.00943 0.00946 1.61651 D77 -2.43816 -0.00923 0.00000 0.01022 0.01019 -2.42797 D78 -0.37096 -0.00262 0.00000 0.04202 0.04227 -0.32869 D79 2.31769 -0.00571 0.00000 -0.02805 -0.02807 2.28962 D80 -0.87204 -0.00304 0.00000 -0.01594 -0.01600 -0.88803 D81 0.33943 -0.00178 0.00000 0.00709 0.00713 0.34656 D82 -2.85030 0.00088 0.00000 0.01921 0.01920 -2.83109 D83 -1.85650 -0.01017 0.00000 -0.02558 -0.02540 -1.88190 D84 1.23696 -0.00750 0.00000 -0.01347 -0.01333 1.22363 D85 -0.31378 -0.00298 0.00000 -0.00223 -0.00218 -0.31596 D86 2.87253 -0.00669 0.00000 -0.01344 -0.01336 2.85917 Item Value Threshold Converged? Maximum Force 0.064292 0.000450 NO RMS Force 0.014517 0.000300 NO Maximum Displacement 0.145759 0.001800 NO RMS Displacement 0.035164 0.001200 NO Predicted change in Energy= 2.273781D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846838 -0.947978 0.261594 2 6 0 -0.456027 -0.939199 0.973841 3 6 0 -1.420705 -0.510557 -0.046398 4 6 0 -1.236057 0.715595 -0.660950 5 6 0 -0.200704 1.388037 -0.046786 6 6 0 1.122573 0.540403 -0.022360 7 1 0 1.676239 -1.388707 0.801444 8 1 0 -0.778909 -1.896467 1.361868 9 1 0 -2.245937 -1.153263 -0.308064 10 1 0 -1.819163 1.102044 -1.480197 11 1 0 0.042560 2.357397 -0.457515 12 1 0 1.713233 0.973560 0.778847 13 1 0 1.673710 0.602671 -0.953718 14 1 0 0.692112 -1.508300 -0.654958 15 6 0 -1.316439 -0.132428 3.547758 16 6 0 -0.317213 0.432414 2.560036 17 6 0 -0.854968 1.604309 2.014253 18 6 0 -2.318397 1.543677 2.454379 19 8 0 -2.496056 0.658921 3.569107 20 1 0 0.665938 0.612560 2.970801 21 1 0 -0.449541 2.563355 2.302855 22 8 0 -3.274384 2.180856 1.979920 23 8 0 -1.211536 -1.174073 4.218091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484867 0.000000 3 C 2.329795 1.468069 0.000000 4 C 2.820818 2.453433 1.383914 0.000000 5 C 2.578645 2.553997 2.256782 1.378888 0.000000 6 C 1.540110 2.381936 2.751973 2.449821 1.571668 7 H 1.083322 2.185941 3.328821 3.879195 3.457270 8 H 2.180203 1.082210 2.077465 3.335213 3.620304 9 H 3.151493 2.211986 1.078215 2.153373 3.272530 10 H 3.787345 3.470895 2.194317 1.077274 2.180795 11 H 3.476994 3.628350 3.245816 2.090876 1.080525 12 H 2.170369 2.898682 3.564435 3.292093 2.125233 13 H 2.136636 3.260158 3.411438 2.926638 2.225478 14 H 1.085343 2.072459 2.414505 2.943396 3.091240 15 C 4.017930 2.831296 3.615496 4.294046 4.059240 16 C 2.922898 2.101573 2.983352 3.361431 2.778905 17 C 3.533005 2.776877 3.006493 2.844601 2.173182 18 C 4.586432 3.438763 3.358513 3.400361 3.280957 19 O 4.969578 3.667576 3.949169 4.414090 4.344530 20 H 3.131742 2.766696 3.836529 4.100953 3.233924 21 H 4.263426 3.746226 3.988870 3.580079 2.638960 22 O 5.452221 4.323202 3.845230 3.643619 3.766113 23 O 4.465634 3.339328 4.320864 5.232254 5.076945 6 7 8 9 10 6 C 0.000000 7 H 2.169485 0.000000 8 H 3.386747 2.568978 0.000000 9 H 3.781136 4.082880 2.343757 0.000000 10 H 3.330846 4.860819 4.260343 2.577293 0.000000 11 H 2.158068 4.276352 4.698971 4.193363 2.467347 12 H 1.085559 2.362665 3.845483 4.623827 4.194950 13 H 1.084001 2.654465 4.197972 4.343248 3.567452 14 H 2.186930 1.761794 2.526295 2.979684 3.715025 15 C 4.375754 4.251658 2.859875 4.095539 5.201633 16 C 2.958617 3.222263 2.659409 3.802677 4.362080 17 C 3.031560 4.103177 3.561857 3.864215 3.659662 18 C 4.356727 5.223810 3.924053 3.861325 3.990634 19 O 5.099722 5.409325 3.788207 4.287078 5.113709 20 H 3.028652 3.119597 3.312320 4.727378 5.121201 21 H 3.459841 4.732015 4.569896 4.884382 4.280512 22 O 5.102297 6.216048 4.820160 4.172401 3.905626 23 O 5.135067 4.478704 2.977755 4.642898 6.166068 11 12 13 14 15 11 H 0.000000 12 H 2.496947 0.000000 13 H 2.446617 1.772260 0.000000 14 H 3.924859 3.042715 2.347124 0.000000 15 C 4.907986 4.250763 5.453866 4.856967 0.000000 16 C 3.597307 2.754666 4.042182 3.888612 1.514296 17 C 2.735386 2.918857 4.025711 4.382520 2.362382 18 C 3.836064 4.403008 5.332686 5.295820 2.238019 19 O 5.054016 5.059907 6.151916 5.718741 1.420629 20 H 3.896975 2.455974 4.051858 4.200579 2.194927 21 H 2.811446 3.086687 4.354050 5.160466 3.093306 22 O 4.119997 5.270337 5.964942 6.023748 3.412176 23 O 5.992106 4.999499 6.182966 5.242346 1.243131 16 17 18 19 20 16 C 0.000000 17 C 1.400142 0.000000 18 C 2.291464 1.529383 0.000000 19 O 2.411822 2.450408 1.434216 0.000000 20 H 1.080632 2.052244 3.168584 3.218435 0.000000 21 H 2.150479 1.080477 2.134320 3.068955 2.344364 22 O 3.484027 2.487400 1.242988 2.334008 4.355173 23 O 2.475835 3.564190 3.423738 2.330459 2.876229 21 22 23 21 H 0.000000 22 O 2.868855 0.000000 23 O 4.268153 4.529933 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.260738 -1.326282 0.109357 2 6 0 -0.953978 -0.995300 0.731980 3 6 0 -1.211079 0.248747 1.467829 4 6 0 -1.667719 1.351747 0.767767 5 6 0 -1.647950 1.080600 -0.584055 6 6 0 -2.462207 -0.216034 -0.938831 7 1 0 -2.327009 -2.301729 -0.357225 8 1 0 -0.574710 -1.728523 1.431778 9 1 0 -1.052064 0.284230 2.533664 10 1 0 -1.974462 2.288737 1.201908 11 1 0 -2.000577 1.871901 -1.229834 12 1 0 -2.072755 -0.531891 -1.901639 13 1 0 -3.526724 -0.029035 -1.021857 14 1 0 -3.001376 -1.268803 0.900635 15 6 0 1.744282 -1.099817 -0.119316 16 6 0 0.448737 -0.729125 -0.810145 17 6 0 0.440180 0.656464 -1.011306 18 6 0 1.602247 1.133604 -0.138981 19 8 0 2.510163 0.063966 0.158573 20 1 0 0.268308 -1.255715 -1.736381 21 1 0 0.573996 1.052764 -2.007534 22 8 0 1.816622 2.290105 0.262972 23 8 0 2.110305 -2.230266 0.246039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2682927 0.7579687 0.5860367 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 460.1133150752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000111 0.001370 -0.000695 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.487626335041E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 1.0010 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 0.006496883 0.046575379 0.018330737 2 6 -0.021107692 0.008314471 0.009511987 3 6 -0.015853545 0.024230720 -0.001479186 4 6 -0.039717888 -0.063325882 0.017416233 5 6 0.070509942 0.023851406 0.025125278 6 6 -0.036990033 0.001149793 0.021441607 7 1 0.015876661 -0.009364911 0.014849211 8 1 0.000796200 -0.010496234 0.025814027 9 1 -0.011204368 -0.009095952 -0.000212248 10 1 -0.011292369 0.005399900 -0.006315173 11 1 -0.000616300 0.025703600 0.010100669 12 1 0.016688140 0.006734275 0.017096365 13 1 0.005825375 0.008785846 -0.021778730 14 1 0.003260870 -0.013714124 -0.024421956 15 6 0.010859150 -0.040623306 0.008093826 16 6 -0.000699942 -0.066622131 -0.008553910 17 6 -0.031181346 0.017999717 -0.043822630 18 6 -0.032331087 0.035640126 -0.030608853 19 8 0.024025144 -0.000383013 -0.033042347 20 1 0.023284511 -0.021119935 -0.001183528 21 1 0.011010408 0.016813529 -0.011118413 22 8 0.030097396 -0.033052487 0.033131657 23 8 -0.017736113 0.046599209 -0.018374623 ------------------------------------------------------------------- Cartesian Forces: Max 0.070509942 RMS 0.025340729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063251770 RMS 0.014791124 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04098 -0.00687 0.00428 0.00560 0.00707 Eigenvalues --- 0.01080 0.01163 0.01505 0.01812 0.02085 Eigenvalues --- 0.02445 0.02645 0.03289 0.03338 0.03511 Eigenvalues --- 0.03662 0.03777 0.03823 0.03979 0.04016 Eigenvalues --- 0.04415 0.04544 0.04828 0.04874 0.05450 Eigenvalues --- 0.05991 0.06784 0.06882 0.07100 0.07529 Eigenvalues --- 0.08412 0.10126 0.10541 0.10724 0.11044 Eigenvalues --- 0.12134 0.15018 0.15337 0.18031 0.20749 Eigenvalues --- 0.22525 0.28816 0.29049 0.30694 0.32492 Eigenvalues --- 0.33078 0.36720 0.38047 0.40049 0.40098 Eigenvalues --- 0.40173 0.40465 0.40727 0.41114 0.41236 Eigenvalues --- 0.43026 0.44516 0.45932 0.50511 0.53938 Eigenvalues --- 0.65265 0.94480 0.954171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R7 D75 D83 D20 1 0.60469 0.60383 0.13741 -0.09993 0.09696 D54 D53 D41 D26 R5 1 0.09283 0.09190 -0.08709 0.08580 -0.08388 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03103 -0.01039 -0.06378 -0.04098 2 R2 -0.01045 0.00171 -0.00053 -0.00687 3 R3 0.03830 0.00064 -0.00005 0.00428 4 R4 0.04411 0.00080 -0.00212 0.00560 5 R5 0.04808 -0.08388 0.01137 0.00707 6 R6 0.03510 -0.00626 0.00262 0.01080 7 R7 -0.68500 0.60383 0.00177 0.01163 8 R8 -0.05341 0.04507 0.00818 0.01505 9 R9 0.02362 0.00326 0.00495 0.01812 10 R10 0.12779 -0.04907 0.00410 0.02085 11 R11 0.02091 0.00298 0.00129 0.02445 12 R12 -0.06022 -0.03460 -0.01145 0.02645 13 R13 0.03026 -0.00196 0.00703 0.03289 14 R14 -0.54130 0.60469 0.01797 0.03338 15 R15 0.04473 0.00037 0.00506 0.03511 16 R16 0.04025 0.00183 0.01119 0.03662 17 R17 -0.03146 -0.01446 -0.01230 0.03777 18 R18 -0.02878 0.00545 -0.01591 0.03823 19 R19 -0.04390 0.00061 -0.00309 0.03979 20 R20 0.14642 -0.07613 -0.01810 0.04016 21 R21 0.03057 -0.00718 -0.00332 0.04415 22 R22 -0.03804 -0.01203 -0.02596 0.04544 23 R23 0.03012 -0.00980 0.01646 0.04828 24 R24 -0.04869 0.00669 -0.00274 0.04874 25 R25 -0.04431 0.00007 0.02558 0.05450 26 A1 0.00466 0.02839 -0.00061 0.05991 27 A2 -0.01053 -0.00392 -0.00686 0.06784 28 A3 0.01297 -0.01286 -0.00140 0.06882 29 A4 0.00144 -0.00668 0.00361 0.07100 30 A5 -0.00551 -0.00612 -0.03958 0.07529 31 A6 -0.00278 0.00132 0.01659 0.08412 32 A7 0.03048 0.04887 -0.00428 0.10126 33 A8 0.04419 0.01201 -0.00406 0.10541 34 A9 -0.07751 -0.03665 0.04153 0.10724 35 A10 -0.00533 0.03966 -0.04116 0.11044 36 A11 0.01945 -0.03034 0.00248 0.12134 37 A12 -0.00797 -0.03189 -0.04150 0.15018 38 A13 -0.01361 0.00846 -0.01755 0.15337 39 A14 -0.01510 0.01850 0.01816 0.18031 40 A15 0.02876 -0.02679 -0.00471 0.20749 41 A16 0.01696 0.02275 0.00859 0.22525 42 A17 0.00349 -0.02596 -0.04731 0.28816 43 A18 -0.02073 0.00264 0.00031 0.29049 44 A19 0.02664 0.04549 -0.02340 0.30694 45 A20 0.05461 0.00763 -0.01939 0.32492 46 A21 -0.06514 -0.04441 -0.01487 0.33078 47 A22 -0.00370 0.04114 -0.04773 0.36720 48 A23 -0.02180 -0.02064 0.02495 0.38047 49 A24 0.00211 -0.03706 0.00041 0.40049 50 A25 0.01497 0.00050 0.01528 0.40098 51 A26 -0.01598 0.00892 0.00865 0.40173 52 A27 0.02215 -0.01027 0.01134 0.40465 53 A28 0.00962 0.00716 0.01925 0.40727 54 A29 -0.02256 -0.00672 0.00217 0.41114 55 A30 -0.01003 0.00141 0.00218 0.41236 56 A31 -0.01783 -0.00553 -0.01732 0.43026 57 A32 0.08149 0.00504 0.01067 0.44516 58 A33 -0.06622 0.00157 0.01084 0.45932 59 A34 -0.04191 -0.04545 -0.06614 0.50511 60 A35 0.05617 -0.03910 -0.00078 0.53938 61 A36 -0.03351 -0.02290 0.05252 0.65265 62 A37 -0.02841 0.01288 -0.02247 0.94480 63 A38 0.03898 0.02708 -0.06766 0.95417 64 A39 0.00630 0.05664 0.000001000.00000 65 A40 -0.00842 -0.04394 0.000001000.00000 66 A41 0.01212 0.01470 0.000001000.00000 67 A42 -0.04774 -0.06469 0.000001000.00000 68 A43 0.00038 0.02115 0.000001000.00000 69 A44 0.02481 0.02842 0.000001000.00000 70 A45 0.02228 0.04448 0.000001000.00000 71 A46 -0.02468 -0.01057 0.000001000.00000 72 A47 0.09193 0.00901 0.000001000.00000 73 A48 -0.06759 0.00278 0.000001000.00000 74 A49 0.07034 -0.01044 0.000001000.00000 75 D1 -0.01223 -0.04633 0.000001000.00000 76 D2 0.02580 0.04211 0.000001000.00000 77 D3 -0.01370 -0.01917 0.000001000.00000 78 D4 -0.01322 -0.03670 0.000001000.00000 79 D5 0.02482 0.05174 0.000001000.00000 80 D6 -0.01469 -0.00954 0.000001000.00000 81 D7 -0.01384 -0.04701 0.000001000.00000 82 D8 0.02420 0.04144 0.000001000.00000 83 D9 -0.01531 -0.01985 0.000001000.00000 84 D10 0.01327 -0.00837 0.000001000.00000 85 D11 0.02425 0.00642 0.000001000.00000 86 D12 0.01629 0.00705 0.000001000.00000 87 D13 0.02224 -0.01761 0.000001000.00000 88 D14 0.03322 -0.00282 0.000001000.00000 89 D15 0.02525 -0.00219 0.000001000.00000 90 D16 0.02847 -0.01060 0.000001000.00000 91 D17 0.03945 0.00419 0.000001000.00000 92 D18 0.03149 0.00482 0.000001000.00000 93 D19 0.01790 0.07791 0.000001000.00000 94 D20 0.02349 0.09696 0.000001000.00000 95 D21 -0.04814 0.01611 0.000001000.00000 96 D22 -0.04255 0.03515 0.000001000.00000 97 D23 -0.04670 0.04819 0.000001000.00000 98 D24 -0.04111 0.06724 0.000001000.00000 99 D25 -0.04448 0.07180 0.000001000.00000 100 D26 -0.01786 0.08580 0.000001000.00000 101 D27 -0.04806 0.05678 0.000001000.00000 102 D28 -0.04582 0.05087 0.000001000.00000 103 D29 -0.01919 0.06487 0.000001000.00000 104 D30 -0.04940 0.03585 0.000001000.00000 105 D31 -0.04612 0.04167 0.000001000.00000 106 D32 -0.01949 0.05567 0.000001000.00000 107 D33 -0.04969 0.02665 0.000001000.00000 108 D34 0.03476 -0.00762 0.000001000.00000 109 D35 0.04983 0.02285 0.000001000.00000 110 D36 0.02935 -0.02729 0.000001000.00000 111 D37 0.04443 0.00318 0.000001000.00000 112 D38 -0.04644 -0.05656 0.000001000.00000 113 D39 0.01586 0.04543 0.000001000.00000 114 D40 0.00372 -0.02845 0.000001000.00000 115 D41 -0.06102 -0.08709 0.000001000.00000 116 D42 0.00129 0.01490 0.000001000.00000 117 D43 -0.01086 -0.05899 0.000001000.00000 118 D44 0.04288 0.07511 0.000001000.00000 119 D45 0.04826 0.05976 0.000001000.00000 120 D46 0.06635 0.05718 0.000001000.00000 121 D47 -0.04459 0.00058 0.000001000.00000 122 D48 -0.03922 -0.01477 0.000001000.00000 123 D49 -0.02112 -0.01735 0.000001000.00000 124 D50 -0.03387 0.03343 0.000001000.00000 125 D51 -0.02849 0.01808 0.000001000.00000 126 D52 -0.01039 0.01550 0.000001000.00000 127 D53 -0.05753 0.09190 0.000001000.00000 128 D54 -0.05699 0.09283 0.000001000.00000 129 D55 -0.05131 0.08170 0.000001000.00000 130 D56 -0.04615 0.07112 0.000001000.00000 131 D57 -0.04561 0.07205 0.000001000.00000 132 D58 -0.03993 0.06091 0.000001000.00000 133 D59 -0.03080 0.05312 0.000001000.00000 134 D60 -0.03026 0.05406 0.000001000.00000 135 D61 -0.02458 0.04292 0.000001000.00000 136 D62 -0.01033 0.00208 0.000001000.00000 137 D63 0.02484 -0.05572 0.000001000.00000 138 D64 0.03871 0.04767 0.000001000.00000 139 D65 -0.05769 0.02066 0.000001000.00000 140 D66 -0.02252 -0.03714 0.000001000.00000 141 D67 -0.00865 0.06625 0.000001000.00000 142 D68 -0.01813 0.03417 0.000001000.00000 143 D69 0.01970 0.01662 0.000001000.00000 144 D70 -0.06039 -0.02209 0.000001000.00000 145 D71 -0.05048 -0.01620 0.000001000.00000 146 D72 -0.00652 0.07514 0.000001000.00000 147 D73 -0.02756 0.04017 0.000001000.00000 148 D74 -0.01765 0.04607 0.000001000.00000 149 D75 0.02631 0.13741 0.000001000.00000 150 D76 -0.06120 -0.04288 0.000001000.00000 151 D77 -0.05129 -0.03698 0.000001000.00000 152 D78 -0.00733 0.05436 0.000001000.00000 153 D79 -0.00606 -0.06205 0.000001000.00000 154 D80 -0.01870 -0.02311 0.000001000.00000 155 D81 -0.00151 -0.02921 0.000001000.00000 156 D82 -0.01415 0.00974 0.000001000.00000 157 D83 -0.04338 -0.09993 0.000001000.00000 158 D84 -0.05601 -0.06099 0.000001000.00000 159 D85 0.00332 0.00100 0.000001000.00000 160 D86 0.01135 -0.03539 0.000001000.00000 RFO step: Lambda0=4.649919639D-02 Lambda=-9.53033080D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.331 Iteration 1 RMS(Cart)= 0.03424790 RMS(Int)= 0.00256708 Iteration 2 RMS(Cart)= 0.00388920 RMS(Int)= 0.00060389 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00060389 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80599 0.02007 0.00000 0.01110 0.01135 2.81734 R2 2.91039 0.00910 0.00000 -0.00250 -0.00239 2.90800 R3 2.04718 0.02337 0.00000 0.01456 0.01456 2.06174 R4 2.05100 0.02724 0.00000 0.01663 0.01663 2.06763 R5 2.77425 0.01408 0.00000 -0.01697 -0.01774 2.75651 R6 2.04508 0.01830 0.00000 0.01221 0.01221 2.05729 R7 3.97140 -0.05799 0.00000 -0.03920 -0.03974 3.93165 R8 2.61522 -0.00905 0.00000 0.00266 0.00293 2.61815 R9 2.03753 0.01405 0.00000 0.01009 0.01009 2.04762 R10 2.60572 0.06325 0.00000 0.01640 0.01748 2.62320 R11 2.03575 0.01285 0.00000 0.00923 0.00923 2.04499 R12 2.97002 -0.01842 0.00000 -0.04600 -0.04599 2.92403 R13 2.04190 0.01908 0.00000 0.00769 0.00769 2.04958 R14 4.10672 -0.05801 0.00000 0.23175 0.23173 4.33845 R15 2.05141 0.02439 0.00000 0.01686 0.01686 2.06826 R16 2.04846 0.02218 0.00000 0.01627 0.01627 2.06474 R17 2.86161 -0.01818 0.00000 -0.00968 -0.00970 2.85190 R18 2.68460 -0.01343 0.00000 -0.01120 -0.01125 2.67335 R19 2.34918 -0.05045 0.00000 -0.01630 -0.01630 2.33288 R20 2.64588 0.05449 0.00000 0.01416 0.01409 2.65997 R21 2.04210 0.01721 0.00000 0.00967 0.00967 2.05177 R22 2.89011 -0.01413 0.00000 -0.02786 -0.02789 2.86222 R23 2.04181 0.01609 0.00000 0.00283 0.00283 2.04464 R24 2.71028 -0.02163 0.00000 -0.01095 -0.01089 2.69939 R25 2.34891 -0.05274 0.00000 -0.01692 -0.01692 2.33199 A1 1.81297 0.00531 0.00000 0.01848 0.01859 1.83156 A2 2.02099 -0.00006 0.00000 -0.00899 -0.00901 2.01198 A3 1.85776 -0.00145 0.00000 -0.00065 -0.00071 1.85705 A4 1.92620 -0.00079 0.00000 -0.00180 -0.00165 1.92455 A5 1.94846 -0.00354 0.00000 -0.00681 -0.00702 1.94143 A6 1.89646 0.00040 0.00000 -0.00014 -0.00016 1.89631 A7 1.81826 0.01378 0.00000 0.02836 0.02752 1.84578 A8 2.01367 0.01497 0.00000 0.00709 0.00630 2.01998 A9 1.88382 -0.02621 0.00000 -0.02321 -0.02262 1.86120 A10 1.88746 -0.00333 0.00000 0.00981 0.01016 1.89761 A11 1.95775 0.00393 0.00000 0.00062 0.00050 1.95825 A12 1.90328 -0.00210 0.00000 -0.02040 -0.02056 1.88272 A13 2.07102 -0.00184 0.00000 0.00042 -0.00069 2.07033 A14 2.09156 -0.00156 0.00000 0.00378 0.00431 2.09587 A15 2.12056 0.00339 0.00000 -0.00410 -0.00357 2.11699 A16 1.91184 0.00560 0.00000 0.01771 0.01840 1.93024 A17 2.19361 -0.00450 0.00000 -0.01291 -0.01336 2.18025 A18 2.17755 -0.00111 0.00000 -0.00525 -0.00575 2.17180 A19 1.95638 0.00728 0.00000 0.03878 0.03652 1.99290 A20 2.02332 0.01262 0.00000 0.03112 0.02796 2.05128 A21 1.81821 -0.01625 0.00000 -0.06366 -0.06270 1.75551 A22 1.87569 0.00127 0.00000 0.03363 0.03210 1.90779 A23 1.86755 -0.00224 0.00000 -0.03049 -0.03016 1.83739 A24 1.91665 -0.00443 0.00000 -0.01893 -0.01831 1.89835 A25 1.95339 0.00397 0.00000 0.00191 0.00156 1.95495 A26 1.92512 0.00137 0.00000 -0.00105 -0.00102 1.92410 A27 1.88068 -0.00029 0.00000 0.00405 0.00416 1.88484 A28 1.82801 -0.00159 0.00000 0.00974 0.00980 1.83781 A29 1.96464 -0.00404 0.00000 -0.01173 -0.01158 1.95306 A30 1.91195 0.00063 0.00000 -0.00304 -0.00307 1.90888 A31 1.92830 -0.00965 0.00000 -0.00773 -0.00778 1.92052 A32 2.22507 0.02416 0.00000 0.02920 0.02923 2.25430 A33 2.12789 -0.01458 0.00000 -0.02119 -0.02119 2.10670 A34 1.77754 -0.00659 0.00000 -0.02339 -0.02297 1.75457 A35 1.79947 0.00218 0.00000 0.02588 0.02551 1.82498 A36 2.04406 -0.00356 0.00000 -0.03526 -0.03579 2.00827 A37 1.88917 -0.00699 0.00000 -0.01089 -0.01081 1.87836 A38 1.99828 0.00755 0.00000 0.01678 0.01604 2.01432 A39 1.93699 0.00565 0.00000 0.02488 0.02541 1.96240 A40 1.74240 -0.00466 0.00000 -0.04715 -0.04706 1.69535 A41 2.16164 0.00581 0.00000 0.01979 0.01960 2.18125 A42 1.80153 -0.00952 0.00000 -0.05402 -0.05289 1.74864 A43 1.79481 -0.00169 0.00000 0.01475 0.01470 1.80952 A44 2.08827 0.00693 0.00000 0.03162 0.02886 2.11713 A45 1.89375 0.00419 0.00000 0.03623 0.03523 1.92899 A46 1.94621 -0.01152 0.00000 -0.01522 -0.01528 1.93093 A47 2.22152 0.02631 0.00000 0.03970 0.03963 2.26115 A48 2.11488 -0.01468 0.00000 -0.02380 -0.02388 2.09101 A49 1.80195 0.02946 0.00000 0.01922 0.01926 1.82121 D1 1.18820 -0.00653 0.00000 -0.02315 -0.02376 1.16444 D2 -3.02889 0.00681 0.00000 0.01197 0.01181 -3.01707 D3 -0.89569 -0.00576 0.00000 -0.02747 -0.02741 -0.92310 D4 -2.98028 -0.00377 0.00000 -0.01742 -0.01785 -2.99814 D5 -0.91418 0.00957 0.00000 0.01769 0.01772 -0.89647 D6 1.21901 -0.00300 0.00000 -0.02174 -0.02150 1.19751 D7 -0.87067 -0.00437 0.00000 -0.02377 -0.02421 -0.89488 D8 1.19543 0.00897 0.00000 0.01134 0.01136 1.20679 D9 -2.95456 -0.00360 0.00000 -0.02809 -0.02786 -2.98242 D10 -0.41543 0.00414 0.00000 -0.01330 -0.01312 -0.42855 D11 1.61235 0.00545 0.00000 -0.00073 -0.00064 1.61171 D12 -2.58448 0.00683 0.00000 -0.00258 -0.00243 -2.58691 D13 -2.59247 0.00135 0.00000 -0.01299 -0.01297 -2.60545 D14 -0.56469 0.00267 0.00000 -0.00042 -0.00050 -0.56519 D15 1.52167 0.00404 0.00000 -0.00227 -0.00229 1.51938 D16 1.57963 0.00376 0.00000 -0.00702 -0.00699 1.57264 D17 -2.67578 0.00507 0.00000 0.00555 0.00549 -2.67029 D18 -0.58942 0.00645 0.00000 0.00371 0.00370 -0.58572 D19 -1.02404 0.01979 0.00000 0.05085 0.05078 -0.97325 D20 2.10714 0.01789 0.00000 0.06072 0.06044 2.16758 D21 3.10848 -0.00372 0.00000 0.02166 0.02168 3.13016 D22 -0.04353 -0.00562 0.00000 0.03153 0.03134 -0.01219 D23 1.00896 -0.00132 0.00000 0.04015 0.04025 1.04921 D24 -2.14305 -0.00322 0.00000 0.05002 0.04991 -2.09314 D25 -2.66279 -0.01024 0.00000 0.02829 0.02760 -2.63519 D26 1.66283 -0.00120 0.00000 0.03958 0.03919 1.70202 D27 -0.46919 -0.00791 0.00000 0.00954 0.00983 -0.45936 D28 1.62725 -0.01346 0.00000 0.00749 0.00762 1.63487 D29 -0.33032 -0.00442 0.00000 0.01878 0.01922 -0.31110 D30 -2.46233 -0.01113 0.00000 -0.01127 -0.01015 -2.47248 D31 -0.46305 -0.01038 0.00000 0.00843 0.00826 -0.45479 D32 -2.42061 -0.00134 0.00000 0.01972 0.01986 -2.40076 D33 1.73055 -0.00805 0.00000 -0.01032 -0.00951 1.72104 D34 -0.12027 0.00051 0.00000 0.00735 0.00684 -0.11343 D35 3.04133 0.00064 0.00000 0.03126 0.03068 3.07201 D36 3.03192 0.00248 0.00000 -0.00274 -0.00299 3.02894 D37 -0.08966 0.00261 0.00000 0.02117 0.02085 -0.06881 D38 0.96364 -0.01060 0.00000 -0.04476 -0.04595 0.91769 D39 3.12590 0.00769 0.00000 0.06028 0.06077 -3.09652 D40 -1.04947 -0.00215 0.00000 0.00907 0.00904 -1.04042 D41 -2.19774 -0.01078 0.00000 -0.06851 -0.06976 -2.26749 D42 -0.03548 0.00751 0.00000 0.03653 0.03697 0.00149 D43 2.07235 -0.00233 0.00000 -0.01468 -0.01476 2.05758 D44 -0.68806 0.01842 0.00000 0.06200 0.06250 -0.62556 D45 -2.77389 0.01565 0.00000 0.05630 0.05684 -2.71705 D46 1.43334 0.01801 0.00000 0.06015 0.06067 1.49401 D47 -2.93071 -0.00424 0.00000 -0.03243 -0.03298 -2.96369 D48 1.26664 -0.00701 0.00000 -0.03813 -0.03864 1.22800 D49 -0.80931 -0.00464 0.00000 -0.03428 -0.03482 -0.84413 D50 1.29480 0.00144 0.00000 -0.01178 -0.01182 1.28298 D51 -0.79103 -0.00133 0.00000 -0.01748 -0.01748 -0.80852 D52 -2.86698 0.00104 0.00000 -0.01363 -0.01366 -2.88064 D53 1.58337 -0.00757 0.00000 0.00673 0.00645 1.58982 D54 -0.38560 -0.00438 0.00000 0.01610 0.01654 -0.36906 D55 -2.53892 -0.00535 0.00000 0.00264 0.00413 -2.53480 D56 -0.49137 -0.00692 0.00000 0.00751 0.00625 -0.48512 D57 -2.46034 -0.00373 0.00000 0.01688 0.01634 -2.44400 D58 1.66952 -0.00470 0.00000 0.00342 0.00393 1.67345 D59 -2.52206 -0.00488 0.00000 -0.00556 -0.00601 -2.52806 D60 1.79215 -0.00169 0.00000 0.00381 0.00408 1.79624 D61 -0.36117 -0.00265 0.00000 -0.00965 -0.00833 -0.36950 D62 -1.84496 0.00367 0.00000 -0.01956 -0.01958 -1.86454 D63 0.04419 0.00103 0.00000 -0.00434 -0.00439 0.03980 D64 2.21475 0.00837 0.00000 0.03168 0.03221 2.24696 D65 1.23045 0.00171 0.00000 -0.01587 -0.01594 1.21450 D66 3.11959 -0.00093 0.00000 -0.00065 -0.00075 3.11884 D67 -0.99303 0.00641 0.00000 0.03537 0.03585 -0.95718 D68 0.16828 0.00093 0.00000 0.00352 0.00368 0.17196 D69 -2.91144 0.00105 0.00000 -0.00213 -0.00179 -2.91323 D70 -0.58592 -0.01402 0.00000 -0.02532 -0.02492 -0.61084 D71 1.65278 -0.01029 0.00000 -0.01775 -0.01765 1.63514 D72 -2.53112 -0.00207 0.00000 0.05974 0.06069 -2.47043 D73 -2.45997 -0.00520 0.00000 -0.00643 -0.00612 -2.46609 D74 -0.22126 -0.00147 0.00000 0.00114 0.00115 -0.22011 D75 1.87802 0.00675 0.00000 0.07863 0.07949 1.95751 D76 1.61651 -0.01371 0.00000 -0.03723 -0.03679 1.57972 D77 -2.42797 -0.00998 0.00000 -0.02965 -0.02951 -2.45749 D78 -0.32869 -0.00176 0.00000 0.04784 0.04882 -0.27987 D79 2.28962 -0.00663 0.00000 -0.04206 -0.04227 2.24735 D80 -0.88803 -0.00336 0.00000 -0.02095 -0.02103 -0.90907 D81 0.34656 -0.00211 0.00000 -0.00243 -0.00238 0.34418 D82 -2.83109 0.00116 0.00000 0.01868 0.01886 -2.81224 D83 -1.88190 -0.01162 0.00000 -0.06861 -0.06827 -1.95017 D84 1.22363 -0.00835 0.00000 -0.04750 -0.04703 1.17659 D85 -0.31596 -0.00314 0.00000 -0.00122 -0.00137 -0.31733 D86 2.85917 -0.00715 0.00000 -0.02235 -0.02173 2.83744 Item Value Threshold Converged? Maximum Force 0.063252 0.000450 NO RMS Force 0.014791 0.000300 NO Maximum Displacement 0.145111 0.001800 NO RMS Displacement 0.035357 0.001200 NO Predicted change in Energy=-1.469319D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850542 -0.932820 0.287399 2 6 0 -0.472822 -0.924989 0.973947 3 6 0 -1.438482 -0.497344 -0.032217 4 6 0 -1.229740 0.708192 -0.682310 5 6 0 -0.153851 1.384365 -0.123576 6 6 0 1.142365 0.544711 -0.028498 7 1 0 1.670873 -1.365658 0.861894 8 1 0 -0.797070 -1.878913 1.386377 9 1 0 -2.297320 -1.117834 -0.259115 10 1 0 -1.844249 1.093384 -1.485478 11 1 0 0.082708 2.365440 -0.520908 12 1 0 1.721312 0.998087 0.782153 13 1 0 1.722150 0.583902 -0.953762 14 1 0 0.719591 -1.515691 -0.629257 15 6 0 -1.308947 -0.163202 3.518428 16 6 0 -0.321187 0.431169 2.544456 17 6 0 -0.881976 1.619991 2.040924 18 6 0 -2.328939 1.548669 2.482847 19 8 0 -2.479843 0.629314 3.565667 20 1 0 0.683039 0.577667 2.930352 21 1 0 -0.459272 2.586635 2.280914 22 8 0 -3.312237 2.159513 2.055254 23 8 0 -1.229476 -1.209758 4.168357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490872 0.000000 3 C 2.351899 1.458680 0.000000 4 C 2.821495 2.446098 1.385465 0.000000 5 C 2.558721 2.576706 2.280231 1.388139 0.000000 6 C 1.538847 2.402861 2.783283 2.465984 1.547331 7 H 1.091025 2.191386 3.349850 3.885740 3.444328 8 H 2.194873 1.088672 2.081478 3.340626 3.652762 9 H 3.200304 2.210526 1.083556 2.157126 3.297549 10 H 3.809264 3.464594 2.192494 1.082161 2.190181 11 H 3.481587 3.656518 3.278471 2.120151 1.084593 12 H 2.175183 2.923906 3.589402 3.307174 2.117968 13 H 2.144907 3.287965 3.465247 2.966949 2.202119 14 H 1.094142 2.083516 2.459831 2.957763 3.070657 15 C 3.961723 2.784566 3.568684 4.290898 4.122306 16 C 2.885779 2.080542 2.957994 3.363663 2.838129 17 C 3.548706 2.789762 3.015082 2.892805 2.295811 18 C 4.592045 3.441066 3.362235 3.454397 3.398741 19 O 4.927349 3.627810 3.911337 4.428802 4.426156 20 H 3.048742 2.724245 3.799121 4.089877 3.267664 21 H 4.251620 3.746978 3.977481 3.592056 2.705607 22 O 5.478738 4.329626 3.863597 3.733281 3.914531 23 O 4.411916 3.295129 4.265681 5.216081 5.129048 6 7 8 9 10 6 C 0.000000 7 H 2.172931 0.000000 8 H 3.411339 2.574735 0.000000 9 H 3.827359 4.130937 2.353218 0.000000 10 H 3.368040 4.890105 4.263647 2.568798 0.000000 11 H 2.163422 4.284332 4.735639 4.226850 2.502335 12 H 1.094478 2.365627 3.870977 4.659481 4.226636 13 H 1.092612 2.664586 4.229441 4.419794 3.641633 14 H 2.187443 1.775100 2.548523 3.065460 3.756815 15 C 4.369297 4.169221 2.784119 4.019706 5.186968 16 C 2.962257 3.166687 2.627563 3.763578 4.358740 17 C 3.088153 4.101372 3.560614 3.845656 3.693074 18 C 4.400538 5.207618 3.911162 3.824865 4.023657 19 O 5.103486 5.340295 3.724545 4.208895 5.112084 20 H 2.994472 3.005137 3.257202 4.682944 5.113972 21 H 3.473913 4.708689 4.566773 4.853170 4.281783 22 O 5.176204 6.219512 4.804409 4.138522 3.978493 23 O 5.130047 4.401026 2.893814 4.555354 6.135818 11 12 13 14 15 11 H 0.000000 12 H 2.500529 0.000000 13 H 2.459474 1.784643 0.000000 14 H 3.934531 3.051983 2.349195 0.000000 15 C 4.964572 4.244793 5.454007 4.811183 0.000000 16 C 3.647053 2.756612 4.054144 3.865997 1.509162 17 C 2.837127 2.957766 4.101597 4.418981 2.354804 18 C 3.937728 4.427192 5.399294 5.326258 2.245733 19 O 5.126489 5.053083 6.171227 5.695157 1.414677 20 H 3.932903 2.422710 4.020713 4.129686 2.205160 21 H 2.862320 3.086213 4.385506 5.166032 3.132889 22 O 4.266693 5.320367 6.073037 6.080244 3.398390 23 O 6.040950 5.004808 6.177816 5.187443 1.234505 16 17 18 19 20 16 C 0.000000 17 C 1.407597 0.000000 18 C 2.298624 1.514624 0.000000 19 O 2.396233 2.420632 1.428455 0.000000 20 H 1.085748 2.080095 3.196110 3.226472 0.000000 21 H 2.175904 1.081977 2.147977 3.092637 2.400541 22 O 3.488965 2.489469 1.234035 2.305588 4.385233 23 O 2.480864 3.557275 3.414481 2.304092 2.895731 21 22 23 21 H 0.000000 22 O 2.893573 0.000000 23 O 4.309090 4.489442 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.241470 -1.320927 0.102692 2 6 0 -0.935802 -0.976439 0.734562 3 6 0 -1.168480 0.257246 1.477280 4 6 0 -1.676199 1.353999 0.799883 5 6 0 -1.741897 1.098650 -0.562986 6 6 0 -2.489825 -0.205747 -0.928204 7 1 0 -2.281681 -2.298227 -0.380632 8 1 0 -0.528425 -1.722396 1.414854 9 1 0 -0.945978 0.303604 2.536731 10 1 0 -1.944430 2.296247 1.259549 11 1 0 -2.084526 1.900951 -1.207392 12 1 0 -2.096665 -0.499868 -1.906367 13 1 0 -3.568619 -0.049641 -1.003262 14 1 0 -2.987989 -1.294983 0.902180 15 6 0 1.708180 -1.115195 -0.127943 16 6 0 0.426139 -0.715287 -0.816429 17 6 0 0.468085 0.676883 -1.019975 18 6 0 1.633251 1.128991 -0.164363 19 8 0 2.496912 0.030256 0.131197 20 1 0 0.196538 -1.260476 -1.726869 21 1 0 0.541685 1.097702 -2.014042 22 8 0 1.906224 2.255171 0.259956 23 8 0 2.072888 -2.231172 0.253616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2718349 0.7517429 0.5841950 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 459.7937462893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.001594 -0.004596 0.004136 Ang= -0.73 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) = 0.341653413229E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0007 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 0.003400909 0.039704620 0.015443400 2 6 -0.016347888 0.004105509 0.005104385 3 6 -0.010959385 0.018453861 -0.000948055 4 6 -0.023788482 -0.043793821 0.022348857 5 6 0.049099931 0.012730555 0.008283971 6 6 -0.031303576 0.000640271 0.020176822 7 1 0.011036855 -0.006912489 0.012175004 8 1 0.002721011 -0.006805063 0.022178484 9 1 -0.009182044 -0.005921571 0.001333039 10 1 -0.009136367 0.005110284 -0.003119771 11 1 -0.002219143 0.020520328 0.009715069 12 1 0.013462353 0.004697471 0.012746977 13 1 0.004727241 0.006974305 -0.016632126 14 1 0.003958460 -0.010698548 -0.018105862 15 6 0.007152850 -0.028655592 0.001844139 16 6 -0.001723837 -0.046217927 -0.011141293 17 6 -0.018666376 0.009627177 -0.029915313 18 6 -0.021629544 0.024854823 -0.022981330 19 8 0.014945583 -0.001630103 -0.024734035 20 1 0.017588088 -0.019556818 -0.004146836 21 1 0.009631463 0.012560943 -0.012675307 22 8 0.019602703 -0.021242527 0.022695967 23 8 -0.012370806 0.031454311 -0.009646186 ------------------------------------------------------------------- Cartesian Forces: Max 0.049099931 RMS 0.018272827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050893569 RMS 0.011169193 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 --- -0.04669 -0.00539 0.00432 0.00567 0.00705 Eigenvalues --- 0.01076 0.01161 0.01511 0.01811 0.02080 Eigenvalues --- 0.02441 0.02622 0.03279 0.03388 0.03494 Eigenvalues --- 0.03651 0.03783 0.03839 0.03973 0.04015 Eigenvalues --- 0.04399 0.04527 0.04823 0.04861 0.05444 Eigenvalues --- 0.05982 0.06778 0.06882 0.07104 0.07381 Eigenvalues --- 0.08408 0.10107 0.10538 0.10599 0.10940 Eigenvalues --- 0.12127 0.15039 0.15363 0.17980 0.20752 Eigenvalues --- 0.22476 0.28851 0.29043 0.30701 0.32500 Eigenvalues --- 0.33082 0.36879 0.38065 0.40049 0.40080 Eigenvalues --- 0.40169 0.40457 0.40735 0.41114 0.41237 Eigenvalues --- 0.43035 0.44514 0.45922 0.50746 0.53917 Eigenvalues --- 0.65313 0.94492 0.955451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R7 D75 D83 D20 1 0.61480 0.57129 0.14685 -0.11038 0.10596 D41 D72 D44 R5 D54 1 -0.10379 0.09495 0.09027 -0.08883 0.08435 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04338 -0.01421 -0.05002 -0.04669 2 R2 -0.01164 -0.00090 -0.00432 -0.00539 3 R3 0.05122 0.00273 -0.00173 0.00432 4 R4 0.05881 0.00360 -0.00773 0.00567 5 R5 0.01944 -0.08883 0.01105 0.00705 6 R6 0.04549 -0.00476 0.00443 0.01076 7 R7 -0.65972 0.57129 0.00290 0.01161 8 R8 -0.04228 0.04918 0.00706 0.01511 9 R9 0.03302 0.00378 0.00443 0.01811 10 R10 0.13923 -0.06834 0.00429 0.02080 11 R11 0.02963 0.00443 0.00174 0.02441 12 R12 -0.11233 -0.03900 -0.01359 0.02622 13 R13 0.03555 0.00106 0.00739 0.03279 14 R14 -0.18320 0.61480 0.01057 0.03388 15 R15 0.05963 0.00307 0.00884 0.03494 16 R16 0.05508 0.00461 0.01057 0.03651 17 R17 -0.03916 -0.00829 -0.00346 0.03783 18 R18 -0.03821 0.00613 -0.01643 0.03839 19 R19 -0.05821 0.00439 0.00861 0.03973 20 R20 0.14610 -0.08402 -0.01720 0.04015 21 R21 0.03836 -0.00671 -0.00917 0.04399 22 R22 -0.06863 -0.00730 -0.02332 0.04527 23 R23 0.02918 -0.00867 0.01554 0.04823 24 R24 -0.05497 0.01286 -0.00061 0.04861 25 R25 -0.05936 0.00384 0.02407 0.05444 26 A1 0.02948 0.03280 -0.00067 0.05982 27 A2 -0.02140 -0.00570 -0.00642 0.06778 28 A3 0.01007 -0.01308 -0.00031 0.06882 29 A4 -0.00084 -0.00495 0.00315 0.07104 30 A5 -0.01477 -0.01047 -0.03700 0.07381 31 A6 -0.00237 0.00115 0.01360 0.08408 32 A7 0.06007 0.05255 -0.00268 0.10107 33 A8 0.04182 0.01078 -0.00333 0.10538 34 A9 -0.09439 -0.03764 0.04278 0.10599 35 A10 0.00937 0.04279 -0.02155 0.10940 36 A11 0.01697 -0.03891 0.00129 0.12127 37 A12 -0.03252 -0.03229 -0.02858 0.15039 38 A13 -0.01657 0.00461 -0.01825 0.15363 39 A14 -0.00521 0.02120 0.01426 0.17980 40 A15 0.02179 -0.02579 -0.00312 0.20752 41 A16 0.04014 0.03180 0.00588 0.22476 42 A17 -0.01540 -0.03288 -0.03368 0.28851 43 A18 -0.02649 0.00008 0.00059 0.29043 44 A19 0.06253 0.05116 -0.01697 0.30701 45 A20 0.07500 0.00686 -0.01286 0.32500 46 A21 -0.13346 -0.05369 -0.01021 0.33082 47 A22 0.03507 0.04123 -0.03134 0.36879 48 A23 -0.05552 -0.03184 0.01917 0.38065 49 A24 -0.02087 -0.03492 0.00029 0.40049 50 A25 0.01326 0.00048 0.01367 0.40080 51 A26 -0.01460 0.01096 0.00592 0.40169 52 A27 0.02463 -0.01190 0.00861 0.40457 53 A28 0.02134 0.00852 0.01335 0.40735 54 A29 -0.03372 -0.00650 0.00169 0.41114 55 A30 -0.01256 -0.00065 0.00137 0.41237 56 A31 -0.02475 -0.00643 -0.01202 0.43035 57 A32 0.10666 0.00170 0.00832 0.44514 58 A33 -0.08354 0.00582 0.01040 0.45922 59 A34 -0.06157 -0.04254 -0.04382 0.50746 60 A35 0.07969 -0.02552 0.00015 0.53917 61 A36 -0.07791 -0.03864 0.03552 0.65313 62 A37 -0.03849 0.01576 -0.01286 0.94492 63 A38 0.05108 0.02260 -0.04457 0.95545 64 A39 0.04084 0.05655 0.000001000.00000 65 A40 -0.06440 -0.04645 0.000001000.00000 66 A41 0.03297 0.01429 0.000001000.00000 67 A42 -0.10559 -0.06958 0.000001000.00000 68 A43 0.01783 0.02061 0.000001000.00000 69 A44 0.05109 0.03030 0.000001000.00000 70 A45 0.06306 0.04498 0.000001000.00000 71 A46 -0.04030 -0.00992 0.000001000.00000 72 A47 0.12879 0.00680 0.000001000.00000 73 A48 -0.08825 0.00362 0.000001000.00000 74 A49 0.08543 -0.01289 0.000001000.00000 75 D1 -0.04218 -0.05912 0.000001000.00000 76 D2 0.03874 0.03975 0.000001000.00000 77 D3 -0.04540 -0.02207 0.000001000.00000 78 D4 -0.03498 -0.04526 0.000001000.00000 79 D5 0.04594 0.05360 0.000001000.00000 80 D6 -0.03820 -0.00821 0.000001000.00000 81 D7 -0.04398 -0.05678 0.000001000.00000 82 D8 0.03694 0.04208 0.000001000.00000 83 D9 -0.04720 -0.01973 0.000001000.00000 84 D10 -0.00648 -0.00835 0.000001000.00000 85 D11 0.01891 0.00956 0.000001000.00000 86 D12 0.01012 0.00790 0.000001000.00000 87 D13 0.00128 -0.01935 0.000001000.00000 88 D14 0.02667 -0.00145 0.000001000.00000 89 D15 0.01788 -0.00310 0.000001000.00000 90 D16 0.01457 -0.01058 0.000001000.00000 91 D17 0.03996 0.00733 0.000001000.00000 92 D18 0.03117 0.00568 0.000001000.00000 93 D19 0.08566 0.08401 0.000001000.00000 94 D20 0.10190 0.10596 0.000001000.00000 95 D21 -0.00682 0.01413 0.000001000.00000 96 D22 0.00943 0.03607 0.000001000.00000 97 D23 0.01701 0.05016 0.000001000.00000 98 D24 0.03325 0.07210 0.000001000.00000 99 D25 -0.01187 0.07133 0.000001000.00000 100 D26 0.02719 0.07707 0.000001000.00000 101 D27 -0.03461 0.04830 0.000001000.00000 102 D28 -0.03689 0.05095 0.000001000.00000 103 D29 0.00217 0.05669 0.000001000.00000 104 D30 -0.05963 0.02793 0.000001000.00000 105 D31 -0.03747 0.04262 0.000001000.00000 106 D32 0.00158 0.04836 0.000001000.00000 107 D33 -0.06022 0.01960 0.000001000.00000 108 D34 0.03057 0.00136 0.000001000.00000 109 D35 0.07396 0.02571 0.000001000.00000 110 D36 0.01414 -0.02088 0.000001000.00000 111 D37 0.05752 0.00347 0.000001000.00000 112 D38 -0.09675 -0.07857 0.000001000.00000 113 D39 0.09955 0.04534 0.000001000.00000 114 D40 0.01859 -0.03114 0.000001000.00000 115 D41 -0.13956 -0.10379 0.000001000.00000 116 D42 0.05674 0.02013 0.000001000.00000 117 D43 -0.02422 -0.05635 0.000001000.00000 118 D44 0.11771 0.09027 0.000001000.00000 119 D45 0.11481 0.07146 0.000001000.00000 120 D46 0.13488 0.07052 0.000001000.00000 121 D47 -0.08088 -0.00627 0.000001000.00000 122 D48 -0.08378 -0.02509 0.000001000.00000 123 D49 -0.06371 -0.02602 0.000001000.00000 124 D50 -0.04410 0.03137 0.000001000.00000 125 D51 -0.04699 0.01256 0.000001000.00000 126 D52 -0.02692 0.01162 0.000001000.00000 127 D53 -0.04777 0.07949 0.000001000.00000 128 D54 -0.03271 0.08435 0.000001000.00000 129 D55 -0.04187 0.07864 0.000001000.00000 130 D56 -0.04087 0.05715 0.000001000.00000 131 D57 -0.02581 0.06201 0.000001000.00000 132 D58 -0.03497 0.05631 0.000001000.00000 133 D59 -0.04261 0.04268 0.000001000.00000 134 D60 -0.02755 0.04754 0.000001000.00000 135 D61 -0.03671 0.04183 0.000001000.00000 136 D62 -0.02882 -0.01300 0.000001000.00000 137 D63 0.02183 -0.05311 0.000001000.00000 138 D64 0.08269 0.05226 0.000001000.00000 139 D65 -0.06369 0.00768 0.000001000.00000 140 D66 -0.01304 -0.03243 0.000001000.00000 141 D67 0.04782 0.07294 0.000001000.00000 142 D68 -0.01536 0.03283 0.000001000.00000 143 D69 0.00837 0.01430 0.000001000.00000 144 D70 -0.08402 -0.01107 0.000001000.00000 145 D71 -0.06832 -0.00733 0.000001000.00000 146 D72 0.07119 0.09495 0.000001000.00000 147 D73 -0.03409 0.04083 0.000001000.00000 148 D74 -0.01838 0.04457 0.000001000.00000 149 D75 0.12113 0.14685 0.000001000.00000 150 D76 -0.10066 -0.04210 0.000001000.00000 151 D77 -0.08496 -0.03836 0.000001000.00000 152 D78 0.05455 0.06392 0.000001000.00000 153 D79 -0.05603 -0.06533 0.000001000.00000 154 D80 -0.03806 -0.02469 0.000001000.00000 155 D81 -0.00227 -0.02821 0.000001000.00000 156 D82 0.01570 0.01244 0.000001000.00000 157 D83 -0.12035 -0.11038 0.000001000.00000 158 D84 -0.10238 -0.06973 0.000001000.00000 159 D85 0.00241 0.00153 0.000001000.00000 160 D86 -0.01562 -0.03463 0.000001000.00000 RFO step: Lambda0=3.185138678D-02 Lambda=-7.29825061D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.368 Iteration 1 RMS(Cart)= 0.03918301 RMS(Int)= 0.00165906 Iteration 2 RMS(Cart)= 0.00230483 RMS(Int)= 0.00071811 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00071811 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81734 0.01291 0.00000 0.00390 0.00414 2.82148 R2 2.90800 0.00505 0.00000 -0.00636 -0.00615 2.90185 R3 2.06174 0.01745 0.00000 0.01426 0.01426 2.07600 R4 2.06763 0.02039 0.00000 0.01643 0.01643 2.08406 R5 2.75651 0.00842 0.00000 -0.02115 -0.02188 2.73463 R6 2.05729 0.01355 0.00000 0.01144 0.01144 2.06873 R7 3.93165 -0.05089 0.00000 -0.07800 -0.07842 3.85324 R8 2.61815 -0.00631 0.00000 0.00587 0.00619 2.62434 R9 2.04762 0.01039 0.00000 0.00906 0.00906 2.05668 R10 2.62320 0.03967 0.00000 -0.00668 -0.00561 2.61760 R11 2.04499 0.00932 0.00000 0.00945 0.00945 2.05443 R12 2.92403 -0.01520 0.00000 -0.04554 -0.04537 2.87866 R13 2.04958 0.01452 0.00000 0.00869 0.00869 2.05828 R14 4.33845 -0.04918 0.00000 0.21378 0.21357 4.55202 R15 2.06826 0.01851 0.00000 0.01686 0.01686 2.08513 R16 2.06474 0.01684 0.00000 0.01664 0.01664 2.08138 R17 2.85190 -0.01200 0.00000 -0.00280 -0.00286 2.84904 R18 2.67335 -0.00904 0.00000 -0.00895 -0.00904 2.66431 R19 2.33288 -0.03254 0.00000 -0.00931 -0.00931 2.32356 R20 2.65997 0.03805 0.00000 0.00243 0.00218 2.66215 R21 2.05177 0.01215 0.00000 0.00824 0.00824 2.06001 R22 2.86222 -0.00951 0.00000 -0.02123 -0.02121 2.84101 R23 2.04464 0.01217 0.00000 0.00269 0.00269 2.04733 R24 2.69939 -0.01459 0.00000 -0.00273 -0.00266 2.69673 R25 2.33199 -0.03400 0.00000 -0.00975 -0.00975 2.32224 A1 1.83156 0.00426 0.00000 0.02196 0.02197 1.85353 A2 2.01198 -0.00059 0.00000 -0.01147 -0.01150 2.00048 A3 1.85705 -0.00068 0.00000 0.00035 0.00036 1.85741 A4 1.92455 -0.00018 0.00000 0.00024 0.00056 1.92512 A5 1.94143 -0.00317 0.00000 -0.01035 -0.01070 1.93074 A6 1.89631 0.00022 0.00000 -0.00087 -0.00092 1.89539 A7 1.84578 0.01144 0.00000 0.03125 0.02981 1.87559 A8 2.01998 0.01097 0.00000 0.00699 0.00612 2.02609 A9 1.86120 -0.02071 0.00000 -0.02388 -0.02296 1.83824 A10 1.89761 -0.00121 0.00000 0.01722 0.01744 1.91505 A11 1.95825 0.00130 0.00000 -0.01039 -0.01017 1.94808 A12 1.88272 -0.00174 0.00000 -0.02170 -0.02206 1.86065 A13 2.07033 -0.00296 0.00000 -0.00191 -0.00316 2.06717 A14 2.09587 -0.00063 0.00000 0.00566 0.00623 2.10210 A15 2.11699 0.00359 0.00000 -0.00373 -0.00317 2.11382 A16 1.93024 0.00605 0.00000 0.02713 0.02772 1.95797 A17 2.18025 -0.00383 0.00000 -0.01919 -0.01952 2.16073 A18 2.17180 -0.00225 0.00000 -0.00876 -0.00919 2.16261 A19 1.99290 0.00606 0.00000 0.04130 0.03796 2.03086 A20 2.05128 0.00886 0.00000 0.03000 0.02636 2.07764 A21 1.75551 -0.01298 0.00000 -0.06788 -0.06653 1.68898 A22 1.90779 0.00127 0.00000 0.03260 0.03056 1.93835 A23 1.83739 -0.00288 0.00000 -0.04125 -0.04064 1.79674 A24 1.89835 -0.00366 0.00000 -0.01775 -0.01710 1.88125 A25 1.95495 0.00302 0.00000 0.00439 0.00389 1.95885 A26 1.92410 0.00065 0.00000 -0.00061 -0.00054 1.92356 A27 1.88484 0.00018 0.00000 0.00269 0.00281 1.88766 A28 1.83781 -0.00056 0.00000 0.01169 0.01178 1.84959 A29 1.95306 -0.00347 0.00000 -0.01221 -0.01202 1.94105 A30 1.90888 0.00016 0.00000 -0.00616 -0.00619 1.90268 A31 1.92052 -0.00713 0.00000 -0.00774 -0.00786 1.91266 A32 2.25430 0.01867 0.00000 0.02362 0.02368 2.27799 A33 2.10670 -0.01159 0.00000 -0.01558 -0.01554 2.09116 A34 1.75457 -0.00624 0.00000 -0.02136 -0.02123 1.73334 A35 1.82498 0.00215 0.00000 0.04040 0.04030 1.86528 A36 2.00827 -0.00407 0.00000 -0.05432 -0.05496 1.95331 A37 1.87836 -0.00461 0.00000 -0.00552 -0.00532 1.87304 A38 2.01432 0.00640 0.00000 0.01350 0.01221 2.02653 A39 1.96240 0.00487 0.00000 0.02647 0.02714 1.98955 A40 1.69535 -0.00286 0.00000 -0.04306 -0.04304 1.65231 A41 2.18125 0.00365 0.00000 0.01588 0.01575 2.19699 A42 1.74864 -0.00845 0.00000 -0.06041 -0.05893 1.68971 A43 1.80952 -0.00120 0.00000 0.01246 0.01234 1.82186 A44 2.11713 0.00519 0.00000 0.03364 0.03060 2.14773 A45 1.92899 0.00403 0.00000 0.03797 0.03662 1.96560 A46 1.93093 -0.00831 0.00000 -0.01186 -0.01187 1.91906 A47 2.26115 0.02008 0.00000 0.03375 0.03364 2.29480 A48 2.09101 -0.01174 0.00000 -0.02161 -0.02171 2.06930 A49 1.82121 0.02118 0.00000 0.01424 0.01422 1.83542 D1 1.16444 -0.00719 0.00000 -0.03557 -0.03625 1.12819 D2 -3.01707 0.00626 0.00000 0.01316 0.01280 -3.00427 D3 -0.92310 -0.00421 0.00000 -0.02751 -0.02773 -0.95083 D4 -2.99814 -0.00472 0.00000 -0.02641 -0.02680 -3.02494 D5 -0.89647 0.00873 0.00000 0.02231 0.02225 -0.87422 D6 1.19751 -0.00174 0.00000 -0.01836 -0.01829 1.17922 D7 -0.89488 -0.00530 0.00000 -0.03437 -0.03475 -0.92963 D8 1.20679 0.00815 0.00000 0.01435 0.01430 1.22109 D9 -2.98242 -0.00233 0.00000 -0.02632 -0.02624 -3.00866 D10 -0.42855 0.00299 0.00000 -0.01232 -0.01208 -0.44063 D11 1.61171 0.00458 0.00000 0.00454 0.00470 1.61640 D12 -2.58691 0.00526 0.00000 -0.00166 -0.00143 -2.58834 D13 -2.60545 0.00111 0.00000 -0.01247 -0.01250 -2.61795 D14 -0.56519 0.00270 0.00000 0.00439 0.00428 -0.56092 D15 1.51938 0.00339 0.00000 -0.00181 -0.00185 1.51753 D16 1.57264 0.00305 0.00000 -0.00472 -0.00475 1.56789 D17 -2.67029 0.00464 0.00000 0.01215 0.01203 -2.65826 D18 -0.58572 0.00532 0.00000 0.00594 0.00591 -0.57981 D19 -0.97325 0.01597 0.00000 0.05307 0.05320 -0.92006 D20 2.16758 0.01503 0.00000 0.06938 0.06920 2.23678 D21 3.13016 -0.00352 0.00000 0.01559 0.01554 -3.13748 D22 -0.01219 -0.00446 0.00000 0.03190 0.03154 0.01935 D23 1.04921 -0.00136 0.00000 0.03767 0.03790 1.08711 D24 -2.09314 -0.00230 0.00000 0.05398 0.05391 -2.03923 D25 -2.63519 -0.00796 0.00000 0.02014 0.01916 -2.61603 D26 1.70202 -0.00145 0.00000 0.02141 0.02076 1.72279 D27 -0.45936 -0.00666 0.00000 -0.00795 -0.00742 -0.46679 D28 1.63487 -0.01010 0.00000 0.00224 0.00223 1.63711 D29 -0.31110 -0.00358 0.00000 0.00350 0.00383 -0.30726 D30 -2.47248 -0.00880 0.00000 -0.02586 -0.02435 -2.49683 D31 -0.45479 -0.00824 0.00000 0.00139 0.00094 -0.45385 D32 -2.40076 -0.00173 0.00000 0.00266 0.00254 -2.39822 D33 1.72104 -0.00694 0.00000 -0.02670 -0.02565 1.69539 D34 -0.11343 0.00027 0.00000 0.01680 0.01616 -0.09727 D35 3.07201 0.00074 0.00000 0.03684 0.03607 3.10808 D36 3.02894 0.00123 0.00000 0.00028 0.00004 3.02897 D37 -0.06881 0.00170 0.00000 0.02032 0.01995 -0.04886 D38 0.91769 -0.01036 0.00000 -0.06658 -0.06798 0.84971 D39 -3.09652 0.00706 0.00000 0.05744 0.05777 -3.03874 D40 -1.04042 -0.00206 0.00000 0.00354 0.00349 -1.03693 D41 -2.26749 -0.01088 0.00000 -0.08683 -0.08823 -2.35572 D42 0.00149 0.00654 0.00000 0.03719 0.03752 0.03901 D43 2.05758 -0.00258 0.00000 -0.01671 -0.01676 2.04083 D44 -0.62556 0.01529 0.00000 0.07459 0.07530 -0.55026 D45 -2.71705 0.01320 0.00000 0.06565 0.06633 -2.65072 D46 1.49401 0.01519 0.00000 0.07244 0.07308 1.56709 D47 -2.96369 -0.00419 0.00000 -0.03769 -0.03829 -3.00198 D48 1.22800 -0.00628 0.00000 -0.04663 -0.04725 1.18074 D49 -0.84413 -0.00429 0.00000 -0.03984 -0.04050 -0.88463 D50 1.28298 0.00099 0.00000 -0.01090 -0.01087 1.27211 D51 -0.80852 -0.00110 0.00000 -0.01984 -0.01984 -0.82836 D52 -2.88064 0.00089 0.00000 -0.01305 -0.01308 -2.89373 D53 1.58982 -0.00599 0.00000 -0.01211 -0.01213 1.57770 D54 -0.36906 -0.00367 0.00000 -0.00014 0.00049 -0.36857 D55 -2.53480 -0.00368 0.00000 -0.00597 -0.00439 -2.53919 D56 -0.48512 -0.00622 0.00000 -0.01430 -0.01558 -0.50070 D57 -2.44400 -0.00389 0.00000 -0.00232 -0.00296 -2.44697 D58 1.67345 -0.00390 0.00000 -0.00815 -0.00784 1.66560 D59 -2.52806 -0.00443 0.00000 -0.02210 -0.02251 -2.55057 D60 1.79624 -0.00211 0.00000 -0.01013 -0.00989 1.78634 D61 -0.36950 -0.00211 0.00000 -0.01596 -0.01478 -0.38427 D62 -1.86454 0.00248 0.00000 -0.03659 -0.03659 -1.90113 D63 0.03980 0.00091 0.00000 -0.00267 -0.00271 0.03709 D64 2.24696 0.00838 0.00000 0.03818 0.03883 2.28580 D65 1.21450 0.00077 0.00000 -0.03167 -0.03177 1.18273 D66 3.11884 -0.00079 0.00000 0.00225 0.00211 3.12096 D67 -0.95718 0.00667 0.00000 0.04310 0.04365 -0.91353 D68 0.17196 0.00033 0.00000 -0.00016 -0.00001 0.17194 D69 -2.91323 0.00062 0.00000 -0.00620 -0.00584 -2.91907 D70 -0.61084 -0.01097 0.00000 -0.01092 -0.01078 -0.62162 D71 1.63514 -0.00860 0.00000 -0.00695 -0.00698 1.62816 D72 -2.47043 -0.00042 0.00000 0.08069 0.08157 -2.38886 D73 -2.46609 -0.00324 0.00000 -0.00163 -0.00149 -2.46758 D74 -0.22011 -0.00087 0.00000 0.00234 0.00231 -0.21780 D75 1.95751 0.00731 0.00000 0.08998 0.09086 2.04837 D76 1.57972 -0.01156 0.00000 -0.03425 -0.03383 1.54589 D77 -2.45749 -0.00919 0.00000 -0.03028 -0.03004 -2.48752 D78 -0.27987 -0.00101 0.00000 0.05735 0.05852 -0.22135 D79 2.24735 -0.00495 0.00000 -0.04413 -0.04434 2.20302 D80 -0.90907 -0.00214 0.00000 -0.02167 -0.02180 -0.93086 D81 0.34418 -0.00201 0.00000 -0.00555 -0.00540 0.33879 D82 -2.81224 0.00080 0.00000 0.01691 0.01714 -2.79510 D83 -1.95017 -0.01029 0.00000 -0.08148 -0.08120 -2.03137 D84 1.17659 -0.00749 0.00000 -0.05902 -0.05866 1.11793 D85 -0.31733 -0.00173 0.00000 0.00325 0.00305 -0.31428 D86 2.83744 -0.00453 0.00000 -0.01724 -0.01670 2.82073 Item Value Threshold Converged? Maximum Force 0.050894 0.000450 NO RMS Force 0.011169 0.000300 NO Maximum Displacement 0.150501 0.001800 NO RMS Displacement 0.039571 0.001200 NO Predicted change in Energy=-1.499098D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857467 -0.910039 0.321521 2 6 0 -0.482741 -0.913988 0.979592 3 6 0 -1.452029 -0.487313 -0.006579 4 6 0 -1.224288 0.702099 -0.686306 5 6 0 -0.114948 1.376410 -0.203218 6 6 0 1.155903 0.553749 -0.033882 7 1 0 1.669046 -1.326764 0.933518 8 1 0 -0.799171 -1.864194 1.421640 9 1 0 -2.343854 -1.081588 -0.196288 10 1 0 -1.877956 1.088882 -1.464144 11 1 0 0.110222 2.369318 -0.590220 12 1 0 1.723348 1.035709 0.780498 13 1 0 1.764408 0.566826 -0.951853 14 1 0 0.757821 -1.519125 -0.592444 15 6 0 -1.314708 -0.200749 3.474546 16 6 0 -0.333895 0.421387 2.513322 17 6 0 -0.899670 1.629311 2.060118 18 6 0 -2.333079 1.561708 2.508422 19 8 0 -2.471220 0.601612 3.555129 20 1 0 0.691580 0.518611 2.870099 21 1 0 -0.450678 2.597933 2.244344 22 8 0 -3.334308 2.163934 2.127642 23 8 0 -1.260082 -1.258902 4.098392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493062 0.000000 3 C 2.370679 1.447102 0.000000 4 C 2.819292 2.436564 1.388739 0.000000 5 C 2.539447 2.603888 2.302154 1.385173 0.000000 6 C 1.535594 2.422093 2.808178 2.472443 1.523321 7 H 1.098572 2.191506 3.365943 3.887351 3.432485 8 H 2.205703 1.094726 2.088500 3.348137 3.689151 9 H 3.247463 2.207832 1.088349 2.162194 3.318105 10 H 3.829729 3.453977 2.188676 1.087159 2.186505 11 H 3.484800 3.687278 3.307810 2.137702 1.089193 12 H 2.178610 2.950896 3.608615 3.309285 2.112606 13 H 2.150617 3.312548 3.514288 3.003518 2.178959 14 H 1.102836 2.092005 2.508249 2.978490 3.049155 15 C 3.893971 2.725009 3.495598 4.258638 4.177655 16 C 2.827725 2.039046 2.902733 3.333050 2.887836 17 C 3.543805 2.794591 3.009391 2.916838 2.408825 18 C 4.590387 3.448208 3.361542 3.489216 3.508194 19 O 4.880725 3.589496 3.861383 4.422071 4.503055 20 H 2.926399 2.646769 3.725885 4.043790 3.291137 21 H 4.208843 3.732856 3.948177 3.575104 2.755974 22 O 5.502942 4.350064 3.889343 3.808865 4.051837 23 O 4.344016 3.232667 4.181265 5.171087 5.173011 6 7 8 9 10 6 C 0.000000 7 H 2.176122 0.000000 8 H 3.433264 2.572779 0.000000 9 H 3.866393 4.176116 2.369854 0.000000 10 H 3.396515 4.915827 4.267574 2.556455 0.000000 11 H 2.167776 4.291006 4.774642 4.252814 2.521133 12 H 1.103402 2.368046 3.896614 4.688197 4.243894 13 H 1.101417 2.673836 4.256203 4.490653 3.715078 14 H 2.183407 1.787707 2.569014 3.157336 3.809053 15 C 4.356863 4.077686 2.692072 3.912804 5.135276 16 C 2.953856 3.092504 2.575292 3.693353 4.318555 17 C 3.125228 4.075035 3.552792 3.811300 3.697233 18 C 4.433089 5.180791 3.907783 3.781875 4.026410 19 O 5.102874 5.266240 3.664386 4.113698 5.077647 20 H 2.941078 2.848016 3.161982 4.601872 5.070837 21 H 3.456893 4.649166 4.550700 4.804131 4.250558 22 O 5.237068 6.216467 4.811567 4.112792 4.022142 23 O 5.118435 4.312867 2.782772 4.432863 6.069239 11 12 13 14 15 11 H 0.000000 12 H 2.501910 0.000000 13 H 2.473072 1.795153 0.000000 14 H 3.942003 3.056860 2.343840 0.000000 15 C 5.015775 4.244586 5.446387 4.751200 0.000000 16 C 3.691024 2.759043 4.053575 3.821416 1.507647 17 C 2.931175 2.978257 4.159105 4.438020 2.349890 18 C 4.027845 4.440382 5.454602 5.353556 2.253159 19 O 5.193511 5.047913 6.185034 5.668034 1.409892 20 H 3.966977 2.387125 3.969962 4.018204 2.215407 21 H 2.898556 3.051193 4.387218 5.143735 3.176880 22 O 4.392465 5.354211 6.166924 6.140792 3.388903 23 O 6.084801 5.017422 6.163262 5.113081 1.229576 16 17 18 19 20 16 C 0.000000 17 C 1.408750 0.000000 18 C 2.301541 1.503398 0.000000 19 O 2.384534 2.400207 1.427047 0.000000 20 H 1.090110 2.102808 3.219848 3.237200 0.000000 21 H 2.196211 1.083403 2.164932 3.128266 2.453549 22 O 3.491089 2.493561 1.228874 2.285496 4.412041 23 O 2.488703 3.553341 3.411036 2.285498 2.911571 21 22 23 21 H 0.000000 22 O 2.918441 0.000000 23 O 4.355205 4.461175 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.221045 -1.307777 0.073724 2 6 0 -0.918110 -0.972926 0.721389 3 6 0 -1.112442 0.239980 1.486370 4 6 0 -1.659672 1.344650 0.846965 5 6 0 -1.829006 1.132072 -0.511284 6 6 0 -2.514913 -0.167687 -0.912118 7 1 0 -2.238316 -2.275303 -0.446330 8 1 0 -0.485533 -1.748309 1.361767 9 1 0 -0.821172 0.283729 2.534106 10 1 0 -1.870945 2.288089 1.344158 11 1 0 -2.159702 1.958758 -1.138637 12 1 0 -2.126152 -0.419904 -1.913490 13 1 0 -3.607164 -0.039616 -0.972981 14 1 0 -2.973661 -1.328134 0.879579 15 6 0 1.663126 -1.130291 -0.137756 16 6 0 0.390871 -0.689684 -0.816159 17 6 0 0.485220 0.700759 -1.021936 18 6 0 1.664438 1.122260 -0.190079 19 8 0 2.483651 -0.009118 0.102050 20 1 0 0.101998 -1.250728 -1.705047 21 1 0 0.486271 1.153772 -2.006080 22 8 0 1.999095 2.219471 0.250676 23 8 0 2.017702 -2.241665 0.250807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2777548 0.7501310 0.5840354 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 460.0082540060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.006216 -0.005813 0.005855 Ang= -1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.191578649228E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0004 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 0.002830048 0.031375215 0.011497065 2 6 -0.014472313 0.000103884 0.001532730 3 6 -0.007482049 0.011394232 -0.000063442 4 6 -0.017087799 -0.029591003 0.019483752 5 6 0.035283306 0.008922855 -0.003026929 6 6 -0.021839392 0.000262034 0.018914555 7 1 0.007007889 -0.004551629 0.009340616 8 1 0.004139816 -0.003860834 0.018083991 9 1 -0.007199043 -0.003076409 0.002421101 10 1 -0.007366017 0.004726357 -0.000554960 11 1 -0.003092834 0.015501666 0.008690002 12 1 0.010382141 0.002921821 0.008639758 13 1 0.003467589 0.005415787 -0.011862024 14 1 0.004390502 -0.008081211 -0.012299114 15 6 0.003887752 -0.019905199 -0.001439888 16 6 -0.000476779 -0.031830808 -0.008297706 17 6 -0.011864570 0.005669385 -0.016430406 18 6 -0.014934597 0.017572642 -0.017054712 19 8 0.008908351 -0.002224963 -0.019227723 20 1 0.012550943 -0.017491015 -0.005847367 21 1 0.007881648 0.008505064 -0.013839624 22 8 0.013393560 -0.013836039 0.016083181 23 8 -0.008308154 0.022078169 -0.004742857 ------------------------------------------------------------------- Cartesian Forces: Max 0.035283306 RMS 0.013231375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040650391 RMS 0.008413766 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 --- -0.05170 -0.00213 0.00431 0.00553 0.00725 Eigenvalues --- 0.01067 0.01160 0.01520 0.01820 0.02076 Eigenvalues --- 0.02436 0.02620 0.03280 0.03392 0.03459 Eigenvalues --- 0.03636 0.03769 0.03859 0.03976 0.04030 Eigenvalues --- 0.04376 0.04563 0.04837 0.04864 0.05421 Eigenvalues --- 0.05962 0.06755 0.06876 0.07103 0.07368 Eigenvalues --- 0.08404 0.10084 0.10455 0.10530 0.10893 Eigenvalues --- 0.12106 0.14992 0.15360 0.17920 0.20747 Eigenvalues --- 0.22395 0.28878 0.29042 0.30696 0.32466 Eigenvalues --- 0.33052 0.36872 0.38064 0.40049 0.40078 Eigenvalues --- 0.40168 0.40449 0.40739 0.41113 0.41236 Eigenvalues --- 0.43030 0.44511 0.45900 0.50688 0.53873 Eigenvalues --- 0.65181 0.94491 0.955371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R7 D75 D41 D83 1 0.61903 0.55772 0.15145 -0.11387 -0.11356 D20 D72 D44 D38 R5 1 0.11017 0.10774 0.10013 -0.09254 -0.09166 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04073 -0.01066 -0.03535 -0.05170 2 R2 -0.01226 -0.00075 -0.00264 -0.00213 3 R3 0.04731 0.00331 -0.00211 0.00431 4 R4 0.05437 0.00464 0.00906 0.00553 5 R5 -0.00079 -0.09166 0.00966 0.00725 6 R6 0.04094 -0.00391 0.00510 0.01067 7 R7 -0.58856 0.55772 0.00283 0.01160 8 R8 -0.02608 0.05428 0.00556 0.01520 9 R9 0.03038 0.00396 -0.00239 0.01820 10 R10 0.11001 -0.06598 0.00391 0.02076 11 R11 0.02841 0.00462 0.00034 0.02436 12 R12 -0.12257 -0.03201 -0.01181 0.02620 13 R13 0.03178 0.00198 0.00386 0.03280 14 R14 -0.00184 0.61903 -0.00743 0.03392 15 R15 0.05531 0.00360 0.01030 0.03459 16 R16 0.05202 0.00534 0.00751 0.03636 17 R17 -0.02871 -0.00614 0.00160 0.03769 18 R18 -0.03245 0.00486 -0.00958 0.03859 19 R19 -0.04773 0.00388 -0.00409 0.03976 20 R20 0.11383 -0.08349 0.01672 0.04030 21 R21 0.03330 -0.00618 -0.00883 0.04376 22 R22 -0.06626 -0.00678 -0.01776 0.04563 23 R23 0.02219 -0.00818 0.00372 0.04837 24 R24 -0.03959 0.01136 -0.01578 0.04864 25 R25 -0.04889 0.00339 0.02321 0.05421 26 A1 0.04387 0.03546 -0.00064 0.05962 27 A2 -0.02709 -0.00677 -0.00684 0.06755 28 A3 0.00701 -0.01371 0.00016 0.06876 29 A4 -0.00064 -0.00389 0.00266 0.07103 30 A5 -0.02155 -0.01244 -0.03142 0.07368 31 A6 -0.00185 0.00074 0.01167 0.08404 32 A7 0.06436 0.05363 -0.00206 0.10084 33 A8 0.02731 0.00735 0.03621 0.10455 34 A9 -0.08337 -0.03914 -0.00021 0.10530 35 A10 0.02437 0.04218 -0.01219 0.10893 36 A11 0.00170 -0.03928 0.00079 0.12106 37 A12 -0.04008 -0.03251 -0.02030 0.14992 38 A13 -0.02297 0.00319 -0.01534 0.15360 39 A14 0.00632 0.02196 0.01056 0.17920 40 A15 0.01633 -0.02543 -0.00239 0.20747 41 A16 0.05611 0.03348 0.00453 0.22395 42 A17 -0.02974 -0.03370 -0.02284 0.28878 43 A18 -0.02907 -0.00097 -0.00280 0.29042 44 A19 0.06388 0.04971 -0.01181 0.30696 45 A20 0.06086 0.00147 -0.00958 0.32466 46 A21 -0.14462 -0.05619 -0.00735 0.33052 47 A22 0.04813 0.03784 -0.02142 0.36872 48 A23 -0.07137 -0.03799 0.01277 0.38064 49 A24 -0.02815 -0.03124 -0.00026 0.40049 50 A25 0.00723 -0.00216 0.00952 0.40078 51 A26 -0.00941 0.01352 0.00401 0.40168 52 A27 0.02096 -0.01145 0.00635 0.40449 53 A28 0.02669 0.00859 0.00890 0.40739 54 A29 -0.03228 -0.00662 0.00128 0.41113 55 A30 -0.01454 -0.00113 0.00089 0.41236 56 A31 -0.02223 -0.00559 -0.00813 0.43030 57 A32 0.09266 0.00165 0.00608 0.44511 58 A33 -0.07109 0.00493 0.00743 0.45900 59 A34 -0.05169 -0.03553 -0.03032 0.50688 60 A35 0.09158 -0.02232 -0.00053 0.53873 61 A36 -0.11076 -0.04639 0.02684 0.65181 62 A37 -0.03407 0.01318 -0.00858 0.94491 63 A38 0.04025 0.01894 -0.02968 0.95537 64 A39 0.05708 0.05740 0.000001000.00000 65 A40 -0.07284 -0.04628 0.000001000.00000 66 A41 0.02687 0.01573 0.000001000.00000 67 A42 -0.11625 -0.07295 0.000001000.00000 68 A43 0.02109 0.02197 0.000001000.00000 69 A44 0.04805 0.02586 0.000001000.00000 70 A45 0.07354 0.04244 0.000001000.00000 71 A46 -0.03684 -0.01060 0.000001000.00000 72 A47 0.11626 0.00758 0.000001000.00000 73 A48 -0.07964 0.00278 0.000001000.00000 74 A49 0.07254 -0.01260 0.000001000.00000 75 D1 -0.06065 -0.06661 0.000001000.00000 76 D2 0.04132 0.03637 0.000001000.00000 77 D3 -0.05134 -0.02733 0.000001000.00000 78 D4 -0.04683 -0.05018 0.000001000.00000 79 D5 0.05514 0.05279 0.000001000.00000 80 D6 -0.03751 -0.01090 0.000001000.00000 81 D7 -0.06066 -0.06294 0.000001000.00000 82 D8 0.04131 0.04003 0.000001000.00000 83 D9 -0.05134 -0.02366 0.000001000.00000 84 D10 -0.01729 -0.00744 0.000001000.00000 85 D11 0.01452 0.01083 0.000001000.00000 86 D12 0.00408 0.01039 0.000001000.00000 87 D13 -0.01221 -0.01986 0.000001000.00000 88 D14 0.01960 -0.00159 0.000001000.00000 89 D15 0.00916 -0.00203 0.000001000.00000 90 D16 0.00446 -0.01021 0.000001000.00000 91 D17 0.03626 0.00806 0.000001000.00000 92 D18 0.02583 0.00762 0.000001000.00000 93 D19 0.11919 0.08900 0.000001000.00000 94 D20 0.14250 0.11017 0.000001000.00000 95 D21 0.02457 0.01491 0.000001000.00000 96 D22 0.04787 0.03609 0.000001000.00000 97 D23 0.05764 0.05246 0.000001000.00000 98 D24 0.08094 0.07364 0.000001000.00000 99 D25 -0.01331 0.06767 0.000001000.00000 100 D26 0.01683 0.07381 0.000001000.00000 101 D27 -0.04732 0.04770 0.000001000.00000 102 D28 -0.04240 0.04632 0.000001000.00000 103 D29 -0.01226 0.05246 0.000001000.00000 104 D30 -0.07641 0.02636 0.000001000.00000 105 D31 -0.04789 0.03777 0.000001000.00000 106 D32 -0.01775 0.04391 0.000001000.00000 107 D33 -0.08190 0.01781 0.000001000.00000 108 D34 0.01680 0.00466 0.000001000.00000 109 D35 0.06313 0.02456 0.000001000.00000 110 D36 -0.00677 -0.01624 0.000001000.00000 111 D37 0.03957 0.00367 0.000001000.00000 112 D38 -0.11615 -0.09254 0.000001000.00000 113 D39 0.13555 0.04301 0.000001000.00000 114 D40 0.02878 -0.03154 0.000001000.00000 115 D41 -0.16256 -0.11387 0.000001000.00000 116 D42 0.08913 0.02168 0.000001000.00000 117 D43 -0.01763 -0.05287 0.000001000.00000 118 D44 0.14705 0.10013 0.000001000.00000 119 D45 0.13730 0.07933 0.000001000.00000 120 D46 0.15609 0.07911 0.000001000.00000 121 D47 -0.08988 -0.00934 0.000001000.00000 122 D48 -0.09963 -0.03013 0.000001000.00000 123 D49 -0.08084 -0.03035 0.000001000.00000 124 D50 -0.04019 0.03060 0.000001000.00000 125 D51 -0.04994 0.00980 0.000001000.00000 126 D52 -0.03115 0.00958 0.000001000.00000 127 D53 -0.05969 0.07316 0.000001000.00000 128 D54 -0.03793 0.07644 0.000001000.00000 129 D55 -0.04596 0.07728 0.000001000.00000 130 D56 -0.06095 0.04901 0.000001000.00000 131 D57 -0.03919 0.05229 0.000001000.00000 132 D58 -0.04722 0.05313 0.000001000.00000 133 D59 -0.06918 0.03770 0.000001000.00000 134 D60 -0.04742 0.04098 0.000001000.00000 135 D61 -0.05545 0.04181 0.000001000.00000 136 D62 -0.03895 -0.01636 0.000001000.00000 137 D63 0.03012 -0.05087 0.000001000.00000 138 D64 0.11023 0.05432 0.000001000.00000 139 D65 -0.05609 0.00462 0.000001000.00000 140 D66 0.01298 -0.02990 0.000001000.00000 141 D67 0.09309 0.07529 0.000001000.00000 142 D68 -0.02420 0.03227 0.000001000.00000 143 D69 -0.01526 0.01397 0.000001000.00000 144 D70 -0.06474 -0.00663 0.000001000.00000 145 D71 -0.05799 -0.00111 0.000001000.00000 146 D72 0.11545 0.10774 0.000001000.00000 147 D73 -0.03050 0.03709 0.000001000.00000 148 D74 -0.02375 0.04260 0.000001000.00000 149 D75 0.14969 0.15145 0.000001000.00000 150 D76 -0.10050 -0.04434 0.000001000.00000 151 D77 -0.09375 -0.03883 0.000001000.00000 152 D78 0.07969 0.07002 0.000001000.00000 153 D79 -0.06666 -0.06150 0.000001000.00000 154 D80 -0.03185 -0.02219 0.000001000.00000 155 D81 -0.00068 -0.02607 0.000001000.00000 156 D82 0.03413 0.01324 0.000001000.00000 157 D83 -0.14202 -0.11356 0.000001000.00000 158 D84 -0.10721 -0.07425 0.000001000.00000 159 D85 0.00910 0.00070 0.000001000.00000 160 D86 -0.01963 -0.03280 0.000001000.00000 RFO step: Lambda0=1.794111455D-02 Lambda=-5.44901686D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.04257548 RMS(Int)= 0.00126533 Iteration 2 RMS(Cart)= 0.00146371 RMS(Int)= 0.00070300 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00070300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82148 0.01002 0.00000 0.00558 0.00576 2.82724 R2 2.90185 0.00348 0.00000 -0.00689 -0.00655 2.89530 R3 2.07600 0.01211 0.00000 0.01199 0.01199 2.08800 R4 2.08406 0.01426 0.00000 0.01382 0.01382 2.09788 R5 2.73463 0.00548 0.00000 -0.02152 -0.02224 2.71238 R6 2.06873 0.00946 0.00000 0.01028 0.01028 2.07901 R7 3.85324 -0.04065 0.00000 -0.11626 -0.11658 3.73665 R8 2.62434 -0.00237 0.00000 0.01015 0.01042 2.63476 R9 2.05668 0.00716 0.00000 0.00728 0.00728 2.06396 R10 2.61760 0.02832 0.00000 -0.00782 -0.00682 2.61078 R11 2.05443 0.00651 0.00000 0.00793 0.00793 2.06236 R12 2.87866 -0.00868 0.00000 -0.03068 -0.03037 2.84829 R13 2.05828 0.01040 0.00000 0.00697 0.00697 2.06524 R14 4.55202 -0.03795 0.00000 0.20184 0.20151 4.75353 R15 2.08513 0.01299 0.00000 0.01402 0.01402 2.09914 R16 2.08138 0.01187 0.00000 0.01424 0.01424 2.09562 R17 2.84904 -0.00807 0.00000 0.00263 0.00263 2.85167 R18 2.66431 -0.00636 0.00000 -0.00917 -0.00925 2.65506 R19 2.32356 -0.02178 0.00000 -0.00685 -0.00685 2.31671 R20 2.66215 0.02710 0.00000 0.00082 0.00055 2.66270 R21 2.06001 0.00833 0.00000 0.00725 0.00725 2.06726 R22 2.84101 -0.00645 0.00000 -0.01865 -0.01866 2.82235 R23 2.04733 0.00852 0.00000 0.00160 0.00160 2.04893 R24 2.69673 -0.01042 0.00000 -0.00166 -0.00166 2.69507 R25 2.32224 -0.02268 0.00000 -0.00707 -0.00707 2.31517 A1 1.85353 0.00356 0.00000 0.02314 0.02304 1.87657 A2 2.00048 -0.00082 0.00000 -0.01298 -0.01298 1.98750 A3 1.85741 -0.00030 0.00000 0.00064 0.00066 1.85807 A4 1.92512 -0.00008 0.00000 0.00086 0.00125 1.92637 A5 1.93074 -0.00251 0.00000 -0.01031 -0.01064 1.92009 A6 1.89539 0.00003 0.00000 -0.00157 -0.00163 1.89376 A7 1.87559 0.00936 0.00000 0.02929 0.02779 1.90338 A8 2.02609 0.00751 0.00000 0.00127 0.00067 2.02676 A9 1.83824 -0.01616 0.00000 -0.02041 -0.01960 1.81864 A10 1.91505 -0.00027 0.00000 0.01680 0.01711 1.93216 A11 1.94808 0.00010 0.00000 -0.00984 -0.00944 1.93864 A12 1.86065 -0.00135 0.00000 -0.02010 -0.02061 1.84005 A13 2.06717 -0.00260 0.00000 -0.00088 -0.00208 2.06509 A14 2.10210 -0.00033 0.00000 0.00490 0.00546 2.10756 A15 2.11382 0.00294 0.00000 -0.00424 -0.00370 2.11011 A16 1.95797 0.00460 0.00000 0.02760 0.02818 1.98615 A17 2.16073 -0.00261 0.00000 -0.01852 -0.01880 2.14193 A18 2.16261 -0.00203 0.00000 -0.00994 -0.01032 2.15228 A19 2.03086 0.00454 0.00000 0.03624 0.03243 2.06329 A20 2.07764 0.00576 0.00000 0.02510 0.02187 2.09951 A21 1.68898 -0.00985 0.00000 -0.06585 -0.06445 1.62453 A22 1.93835 0.00111 0.00000 0.02711 0.02513 1.96348 A23 1.79674 -0.00325 0.00000 -0.04914 -0.04851 1.74823 A24 1.88125 -0.00287 0.00000 -0.01048 -0.00997 1.87128 A25 1.95885 0.00195 0.00000 0.00387 0.00344 1.96228 A26 1.92356 0.00031 0.00000 0.00099 0.00108 1.92464 A27 1.88766 0.00050 0.00000 0.00334 0.00342 1.89108 A28 1.84959 0.00013 0.00000 0.01073 0.01078 1.86037 A29 1.94105 -0.00270 0.00000 -0.01234 -0.01216 1.92889 A30 1.90268 -0.00025 0.00000 -0.00692 -0.00695 1.89573 A31 1.91266 -0.00484 0.00000 -0.00488 -0.00490 1.90776 A32 2.27799 0.01375 0.00000 0.01841 0.01842 2.29641 A33 2.09116 -0.00896 0.00000 -0.01326 -0.01327 2.07789 A34 1.73334 -0.00510 0.00000 -0.00664 -0.00653 1.72680 A35 1.86528 0.00205 0.00000 0.04737 0.04731 1.91259 A36 1.95331 -0.00441 0.00000 -0.06589 -0.06642 1.88690 A37 1.87304 -0.00347 0.00000 -0.00827 -0.00824 1.86480 A38 2.02653 0.00521 0.00000 0.00824 0.00724 2.03377 A39 1.98955 0.00436 0.00000 0.02521 0.02597 2.01552 A40 1.65231 -0.00150 0.00000 -0.03707 -0.03716 1.61514 A41 2.19699 0.00238 0.00000 0.01608 0.01596 2.21295 A42 1.68971 -0.00753 0.00000 -0.06413 -0.06263 1.62708 A43 1.82186 -0.00088 0.00000 0.01277 0.01279 1.83464 A44 2.14773 0.00376 0.00000 0.02858 0.02542 2.17315 A45 1.96560 0.00357 0.00000 0.03481 0.03345 1.99905 A46 1.91906 -0.00570 0.00000 -0.01040 -0.01043 1.90863 A47 2.29480 0.01474 0.00000 0.02952 0.02945 2.32425 A48 2.06930 -0.00906 0.00000 -0.01924 -0.01929 2.05002 A49 1.83542 0.01503 0.00000 0.01123 0.01117 1.84659 D1 1.12819 -0.00664 0.00000 -0.04022 -0.04076 1.08744 D2 -3.00427 0.00564 0.00000 0.00591 0.00545 -2.99882 D3 -0.95083 -0.00304 0.00000 -0.03269 -0.03301 -0.98384 D4 -3.02494 -0.00468 0.00000 -0.03058 -0.03083 -3.05577 D5 -0.87422 0.00761 0.00000 0.01555 0.01538 -0.85884 D6 1.17922 -0.00108 0.00000 -0.02305 -0.02308 1.15614 D7 -0.92963 -0.00534 0.00000 -0.03996 -0.04017 -0.96980 D8 1.22109 0.00694 0.00000 0.00617 0.00604 1.22712 D9 -3.00866 -0.00174 0.00000 -0.03243 -0.03242 -3.04108 D10 -0.44063 0.00223 0.00000 -0.01066 -0.01040 -0.45103 D11 1.61640 0.00383 0.00000 0.00587 0.00607 1.62247 D12 -2.58834 0.00401 0.00000 0.00006 0.00032 -2.58801 D13 -2.61795 0.00096 0.00000 -0.01033 -0.01037 -2.62832 D14 -0.56092 0.00256 0.00000 0.00621 0.00610 -0.55481 D15 1.51753 0.00274 0.00000 0.00040 0.00036 1.51789 D16 1.56789 0.00259 0.00000 -0.00227 -0.00232 1.56558 D17 -2.65826 0.00419 0.00000 0.01427 0.01416 -2.64410 D18 -0.57981 0.00437 0.00000 0.00846 0.00841 -0.57140 D19 -0.92006 0.01255 0.00000 0.05029 0.05046 -0.86960 D20 2.23678 0.01246 0.00000 0.06651 0.06637 2.30315 D21 -3.13748 -0.00311 0.00000 0.01741 0.01737 -3.12011 D22 0.01935 -0.00319 0.00000 0.03364 0.03328 0.05264 D23 1.08711 -0.00133 0.00000 0.03766 0.03792 1.12504 D24 -2.03923 -0.00141 0.00000 0.05389 0.05384 -1.98540 D25 -2.61603 -0.00628 0.00000 0.01165 0.01085 -2.60518 D26 1.72279 -0.00113 0.00000 0.00925 0.00830 1.73109 D27 -0.46679 -0.00519 0.00000 -0.01282 -0.01240 -0.47919 D28 1.63711 -0.00810 0.00000 -0.00639 -0.00614 1.63097 D29 -0.30726 -0.00295 0.00000 -0.00879 -0.00869 -0.31595 D30 -2.49683 -0.00701 0.00000 -0.03086 -0.02939 -2.52622 D31 -0.45385 -0.00699 0.00000 -0.00861 -0.00889 -0.46274 D32 -2.39822 -0.00184 0.00000 -0.01101 -0.01144 -2.40966 D33 1.69539 -0.00590 0.00000 -0.03308 -0.03214 1.66325 D34 -0.09727 0.00024 0.00000 0.02230 0.02167 -0.07560 D35 3.10808 0.00097 0.00000 0.03699 0.03627 -3.13884 D36 3.02897 0.00029 0.00000 0.00605 0.00581 3.03479 D37 -0.04886 0.00102 0.00000 0.02073 0.02041 -0.02845 D38 0.84971 -0.00978 0.00000 -0.07825 -0.07945 0.77026 D39 -3.03874 0.00598 0.00000 0.05167 0.05182 -2.98693 D40 -1.03693 -0.00182 0.00000 0.00486 0.00487 -1.03206 D41 -2.35572 -0.01053 0.00000 -0.09331 -0.09450 -2.45022 D42 0.03901 0.00522 0.00000 0.03660 0.03677 0.07578 D43 2.04083 -0.00257 0.00000 -0.01020 -0.01018 2.03064 D44 -0.55026 0.01248 0.00000 0.07883 0.07949 -0.47077 D45 -2.65072 0.01091 0.00000 0.06853 0.06915 -2.58158 D46 1.56709 0.01257 0.00000 0.07703 0.07762 1.64472 D47 -3.00198 -0.00385 0.00000 -0.03985 -0.04033 -3.04231 D48 1.18074 -0.00542 0.00000 -0.05015 -0.05068 1.13006 D49 -0.88463 -0.00376 0.00000 -0.04164 -0.04220 -0.92683 D50 1.27211 0.00072 0.00000 -0.01331 -0.01327 1.25884 D51 -0.82836 -0.00085 0.00000 -0.02361 -0.02361 -0.85197 D52 -2.89373 0.00081 0.00000 -0.01511 -0.01514 -2.90886 D53 1.57770 -0.00464 0.00000 -0.02694 -0.02658 1.55111 D54 -0.36857 -0.00317 0.00000 -0.01938 -0.01849 -0.38707 D55 -2.53919 -0.00244 0.00000 -0.01662 -0.01493 -2.55411 D56 -0.50070 -0.00535 0.00000 -0.03071 -0.03189 -0.53259 D57 -2.44697 -0.00389 0.00000 -0.02315 -0.02380 -2.47077 D58 1.66560 -0.00316 0.00000 -0.02039 -0.02023 1.64537 D59 -2.55057 -0.00382 0.00000 -0.03333 -0.03370 -2.58428 D60 1.78634 -0.00236 0.00000 -0.02577 -0.02561 1.76073 D61 -0.38427 -0.00163 0.00000 -0.02301 -0.02205 -0.40632 D62 -1.90113 0.00168 0.00000 -0.04503 -0.04502 -1.94615 D63 0.03709 0.00086 0.00000 0.00144 0.00140 0.03849 D64 2.28580 0.00792 0.00000 0.03520 0.03571 2.32151 D65 1.18273 0.00022 0.00000 -0.03998 -0.04005 1.14268 D66 3.12096 -0.00060 0.00000 0.00649 0.00637 3.12732 D67 -0.91353 0.00645 0.00000 0.04025 0.04068 -0.87285 D68 0.17194 -0.00022 0.00000 -0.00195 -0.00185 0.17010 D69 -2.91907 0.00020 0.00000 -0.00756 -0.00727 -2.92634 D70 -0.62162 -0.00840 0.00000 -0.00004 0.00016 -0.62146 D71 1.62816 -0.00670 0.00000 0.00662 0.00659 1.63474 D72 -2.38886 0.00095 0.00000 0.09680 0.09759 -2.29127 D73 -2.46758 -0.00212 0.00000 -0.00865 -0.00850 -2.47608 D74 -0.21780 -0.00042 0.00000 -0.00199 -0.00207 -0.21987 D75 2.04837 0.00723 0.00000 0.08818 0.08893 2.13730 D76 1.54589 -0.00962 0.00000 -0.03245 -0.03200 1.51389 D77 -2.48752 -0.00791 0.00000 -0.02579 -0.02557 -2.51309 D78 -0.22135 -0.00027 0.00000 0.06438 0.06543 -0.15592 D79 2.20302 -0.00342 0.00000 -0.03189 -0.03205 2.17097 D80 -0.93086 -0.00124 0.00000 -0.01227 -0.01239 -0.94326 D81 0.33879 -0.00185 0.00000 -0.00117 -0.00100 0.33778 D82 -2.79510 0.00032 0.00000 0.01845 0.01866 -2.77644 D83 -2.03137 -0.00899 0.00000 -0.07832 -0.07810 -2.10947 D84 1.11793 -0.00682 0.00000 -0.05870 -0.05844 1.05949 D85 -0.31428 -0.00066 0.00000 0.00218 0.00203 -0.31226 D86 2.82073 -0.00240 0.00000 -0.01432 -0.01389 2.80684 Item Value Threshold Converged? Maximum Force 0.040650 0.000450 NO RMS Force 0.008414 0.000300 NO Maximum Displacement 0.155771 0.001800 NO RMS Displacement 0.042770 0.001200 NO Predicted change in Energy=-1.416143D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.868017 -0.880662 0.358696 2 6 0 -0.488694 -0.901637 0.988966 3 6 0 -1.461476 -0.480166 0.021372 4 6 0 -1.222108 0.695914 -0.688191 5 6 0 -0.084803 1.368662 -0.284873 6 6 0 1.168436 0.567511 -0.041244 7 1 0 1.669584 -1.274173 1.009455 8 1 0 -0.791002 -1.850485 1.456577 9 1 0 -2.379536 -1.051358 -0.132931 10 1 0 -1.913847 1.083773 -1.437937 11 1 0 0.126965 2.370974 -0.665545 12 1 0 1.722280 1.084231 0.771269 13 1 0 1.803963 0.554100 -0.949926 14 1 0 0.804016 -1.519466 -0.546988 15 6 0 -1.332841 -0.238145 3.430594 16 6 0 -0.353857 0.397092 2.473904 17 6 0 -0.911775 1.628433 2.076518 18 6 0 -2.331523 1.579648 2.537546 19 8 0 -2.465842 0.584106 3.549878 20 1 0 0.690331 0.436181 2.797735 21 1 0 -0.429651 2.591132 2.204430 22 8 0 -3.342410 2.186134 2.204027 23 8 0 -1.307058 -1.306970 4.030516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496110 0.000000 3 C 2.387618 1.435332 0.000000 4 C 2.819607 2.429592 1.394253 0.000000 5 C 2.526164 2.634398 2.325334 1.381564 0.000000 6 C 1.532126 2.442501 2.831604 2.479865 1.507251 7 H 1.104919 2.190289 3.377911 3.889103 3.426038 8 H 2.213197 1.100165 2.094546 3.357086 3.727502 9 H 3.288987 2.203713 1.092201 2.168158 3.338470 10 H 3.850411 3.444238 2.186351 1.091356 2.180854 11 H 3.488748 3.718390 3.335266 2.150892 1.092879 12 H 2.181922 2.979844 3.625739 3.309113 2.112317 13 H 2.155697 3.336877 3.560368 3.040678 2.161769 14 H 1.110149 2.100468 2.556488 3.005499 3.033148 15 C 3.833166 2.667275 3.420222 4.224822 4.236050 16 C 2.756761 1.977352 2.830427 3.292719 2.937208 17 C 3.523369 2.786221 2.995328 2.934198 2.515458 18 C 4.586672 3.457007 3.366147 3.523800 3.613628 19 O 4.841880 3.560171 3.819919 4.418213 4.581505 20 H 2.777509 2.539981 3.630173 3.984540 3.312525 21 H 4.140534 3.698686 3.906824 3.547830 2.794634 22 O 5.526136 4.376574 3.925692 3.883473 4.180297 23 O 4.288934 3.175696 4.096424 5.126886 5.222595 6 7 8 9 10 6 C 0.000000 7 H 2.178742 0.000000 8 H 3.453921 2.566425 0.000000 9 H 3.900929 4.213082 2.385075 0.000000 10 H 3.423120 4.938686 4.271869 2.545327 0.000000 11 H 2.174141 4.297952 4.813188 4.275345 2.533455 12 H 1.110819 2.370987 3.924129 4.712028 4.254646 13 H 1.108954 2.683247 4.278683 4.554848 3.786928 14 H 2.178084 1.797746 2.582234 3.244314 3.867483 15 C 4.354208 3.993723 2.605758 3.802052 5.078153 16 C 2.944892 3.005337 2.505524 3.605131 4.267037 17 C 3.152420 4.028295 3.535786 3.770579 3.694889 18 C 4.463663 5.146670 3.912481 3.749125 4.028003 19 O 5.109247 5.196989 3.621357 4.030542 5.043081 20 H 2.881949 2.661239 3.036757 4.497294 5.014184 21 H 3.419352 4.557996 4.518608 4.746898 4.212103 22 O 5.292345 6.206513 4.833493 4.107292 4.064468 23 O 5.120643 4.241260 2.680836 4.306952 5.998986 11 12 13 14 15 11 H 0.000000 12 H 2.503032 0.000000 13 H 2.488820 1.802838 0.000000 14 H 3.950692 3.059452 2.337077 0.000000 15 C 5.071182 4.260804 5.445746 4.693517 0.000000 16 C 3.739458 2.771546 4.050118 3.760273 1.509036 17 C 3.024774 2.989662 4.205805 4.442521 2.344127 18 C 4.114627 4.449549 5.506038 5.380563 2.258157 19 O 5.261686 5.050857 6.203255 5.648123 1.404997 20 H 4.006883 2.364625 3.911399 3.876164 2.224512 21 H 2.931731 2.992575 4.369038 5.097965 3.213104 22 O 4.506127 5.377552 6.252689 6.204225 3.379344 23 O 6.134875 5.051477 6.160101 5.045328 1.225952 16 17 18 19 20 16 C 0.000000 17 C 1.409039 0.000000 18 C 2.305136 1.493523 0.000000 19 O 2.377641 2.382547 1.426171 0.000000 20 H 1.093948 2.123291 3.241422 3.247927 0.000000 21 H 2.211826 1.084248 2.179721 3.159819 2.500037 22 O 3.493560 2.497053 1.225134 2.268520 4.435970 23 O 2.497090 3.548373 3.407500 2.269353 2.923678 21 22 23 21 H 0.000000 22 O 2.940781 0.000000 23 O 4.393135 4.436271 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.200016 -1.296349 0.026983 2 6 0 -0.900505 -0.978573 0.696785 3 6 0 -1.060721 0.204990 1.492829 4 6 0 -1.643325 1.325543 0.902174 5 6 0 -1.914063 1.169081 -0.443537 6 6 0 -2.540500 -0.124016 -0.898821 7 1 0 -2.190603 -2.244403 -0.540426 8 1 0 -0.450560 -1.788432 1.290114 9 1 0 -0.707769 0.235188 2.525988 10 1 0 -1.797227 2.262866 1.439574 11 1 0 -2.235331 2.023685 -1.044224 12 1 0 -2.157420 -0.318655 -1.923167 13 1 0 -3.644069 -0.025727 -0.946289 14 1 0 -2.958467 -1.376075 0.833722 15 6 0 1.626087 -1.137688 -0.143080 16 6 0 0.352694 -0.664452 -0.800126 17 6 0 0.494362 0.720934 -1.014661 18 6 0 1.692020 1.118337 -0.215726 19 8 0 2.475523 -0.038824 0.068990 20 1 0 0.004211 -1.240949 -1.662061 21 1 0 0.418360 1.203625 -1.982559 22 8 0 2.083064 2.189524 0.232154 23 8 0 1.976749 -2.245445 0.247906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2869932 0.7476657 0.5828701 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 460.3189080467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.007999 -0.005724 0.004575 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) = 0.506186320069E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002184643 0.023466706 0.007657208 2 6 -0.010692204 -0.002043363 0.001039693 3 6 -0.005787900 0.008115470 -0.002244818 4 6 -0.011739216 -0.019533172 0.016648128 5 6 0.024117357 0.004778860 -0.009548394 6 6 -0.014685961 0.000628783 0.017039333 7 1 0.004010044 -0.002653895 0.006825083 8 1 0.004998433 -0.002134992 0.013960377 9 1 -0.005390669 -0.000974488 0.002857914 10 1 -0.005647087 0.004169219 0.001179193 11 1 -0.003445846 0.011144776 0.007047787 12 1 0.007626000 0.001505411 0.005386106 13 1 0.002286894 0.004113201 -0.007956629 14 1 0.004383372 -0.005920914 -0.007611323 15 6 0.001667008 -0.012645386 -0.002732036 16 6 0.000746421 -0.023275478 -0.005342803 17 6 -0.007142617 0.004625234 -0.007002400 18 6 -0.009394855 0.012378774 -0.012498343 19 8 0.003971468 -0.003037471 -0.014611227 20 1 0.008317896 -0.014490559 -0.005911146 21 1 0.006096702 0.005308022 -0.014044625 22 8 0.008411604 -0.007920366 0.011170693 23 8 -0.004891490 0.014395626 -0.001307772 ------------------------------------------------------------------- Cartesian Forces: Max 0.024117357 RMS 0.009524153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031044040 RMS 0.006134595 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 --- -0.05117 -0.00196 0.00430 0.00545 0.00725 Eigenvalues --- 0.01062 0.01160 0.01521 0.01826 0.02068 Eigenvalues --- 0.02427 0.02635 0.03273 0.03379 0.03414 Eigenvalues --- 0.03626 0.03742 0.03857 0.03974 0.04037 Eigenvalues --- 0.04350 0.04570 0.04806 0.04913 0.05366 Eigenvalues --- 0.05934 0.06728 0.06868 0.07101 0.07351 Eigenvalues --- 0.08391 0.10064 0.10271 0.10518 0.10845 Eigenvalues --- 0.12080 0.14930 0.15340 0.17837 0.20742 Eigenvalues --- 0.22315 0.28880 0.29030 0.30667 0.32438 Eigenvalues --- 0.33023 0.36838 0.38063 0.40048 0.40073 Eigenvalues --- 0.40167 0.40445 0.40737 0.41111 0.41235 Eigenvalues --- 0.43031 0.44512 0.45864 0.50609 0.53818 Eigenvalues --- 0.65074 0.94490 0.955401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R7 D75 D41 D83 1 0.61148 0.56745 0.15108 -0.11588 -0.11249 D72 D20 D44 D38 D19 1 0.11032 0.11026 0.10415 -0.09921 0.09126 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04130 -0.00923 -0.02525 -0.05117 2 R2 -0.01140 0.00026 -0.00272 -0.00196 3 R3 0.04028 0.00333 -0.00244 0.00430 4 R4 0.04631 0.00494 0.00894 0.00545 5 R5 -0.00779 -0.08751 -0.00889 0.00725 6 R6 0.03479 -0.00362 0.00461 0.01062 7 R7 -0.56797 0.56745 0.00262 0.01160 8 R8 -0.01535 0.05484 0.00477 0.01521 9 R9 0.02561 0.00388 -0.00074 0.01826 10 R10 0.09700 -0.06343 0.00354 0.02068 11 R11 0.02463 0.00457 0.00047 0.02427 12 R12 -0.11173 -0.02698 0.00892 0.02635 13 R13 0.02639 0.00278 0.00178 0.03273 14 R14 0.04228 0.61148 -0.00711 0.03379 15 R15 0.04708 0.00336 0.00878 0.03414 16 R16 0.04493 0.00527 0.00388 0.03626 17 R17 -0.01759 -0.00621 0.00255 0.03742 18 R18 -0.02660 0.00501 -0.00587 0.03857 19 R19 -0.03743 0.00402 -0.00013 0.03974 20 R20 0.09554 -0.08069 0.01389 0.04037 21 R21 0.02762 -0.00562 -0.00751 0.04350 22 R22 -0.05880 -0.00627 0.01249 0.04570 23 R23 0.01643 -0.00745 0.00357 0.04806 24 R24 -0.02896 0.01145 -0.01338 0.04913 25 R25 -0.03837 0.00343 0.02083 0.05366 26 A1 0.05006 0.03458 -0.00053 0.05934 27 A2 -0.03005 -0.00645 -0.00598 0.06728 28 A3 0.00538 -0.01346 0.00013 0.06868 29 A4 -0.00022 -0.00236 0.00216 0.07101 30 A5 -0.02412 -0.01334 -0.02471 0.07351 31 A6 -0.00166 0.00007 0.00924 0.08391 32 A7 0.05897 0.05155 -0.00149 0.10064 33 A8 0.01248 0.00549 0.02744 0.10271 34 A9 -0.06901 -0.03895 0.00125 0.10518 35 A10 0.03132 0.04111 -0.00632 0.10845 36 A11 -0.00576 -0.03872 -0.00046 0.12080 37 A12 -0.03925 -0.03278 -0.01339 0.14930 38 A13 -0.02773 0.00143 -0.01173 0.15340 39 A14 0.01299 0.02187 0.00718 0.17837 40 A15 0.01408 -0.02381 -0.00167 0.20742 41 A16 0.06198 0.03272 0.00354 0.22315 42 A17 -0.03464 -0.03298 0.01468 0.28880 43 A18 -0.03020 -0.00084 -0.00216 0.29030 44 A19 0.05069 0.04474 -0.00790 0.30667 45 A20 0.04170 -0.00630 -0.00588 0.32438 46 A21 -0.13523 -0.05341 -0.00425 0.33023 47 A22 0.04711 0.03276 -0.01443 0.36838 48 A23 -0.07740 -0.03753 0.00706 0.38063 49 A24 -0.02519 -0.02950 -0.00044 0.40048 50 A25 0.00085 -0.00412 0.00621 0.40073 51 A26 -0.00492 0.01468 0.00245 0.40167 52 A27 0.01905 -0.01142 0.00416 0.40445 53 A28 0.02770 0.00858 0.00565 0.40737 54 A29 -0.02877 -0.00636 0.00095 0.41111 55 A30 -0.01508 -0.00077 0.00058 0.41235 56 A31 -0.01619 -0.00523 -0.00437 0.43031 57 A32 0.07477 0.00129 0.00376 0.44512 58 A33 -0.05872 0.00480 0.00518 0.45864 59 A34 -0.02914 -0.03079 -0.02141 0.50609 60 A35 0.09584 -0.02716 0.00022 0.53818 61 A36 -0.12930 -0.04267 0.01937 0.65074 62 A37 -0.03350 0.01254 -0.00524 0.94490 63 A38 0.02715 0.01623 -0.01797 0.95540 64 A39 0.06245 0.05492 0.000001000.00000 65 A40 -0.06318 -0.04404 0.000001000.00000 66 A41 0.01661 0.01688 0.000001000.00000 67 A42 -0.11125 -0.07206 0.000001000.00000 68 A43 0.02066 0.02193 0.000001000.00000 69 A44 0.03418 0.01819 0.000001000.00000 70 A45 0.07050 0.03854 0.000001000.00000 71 A46 -0.03081 -0.01054 0.000001000.00000 72 A47 0.09800 0.00722 0.000001000.00000 73 A48 -0.06799 0.00251 0.000001000.00000 74 A49 0.05952 -0.01235 0.000001000.00000 75 D1 -0.06664 -0.07099 0.000001000.00000 76 D2 0.03614 0.03329 0.000001000.00000 77 D3 -0.05139 -0.02994 0.000001000.00000 78 D4 -0.05028 -0.05309 0.000001000.00000 79 D5 0.05249 0.05120 0.000001000.00000 80 D6 -0.03503 -0.01203 0.000001000.00000 81 D7 -0.06645 -0.06591 0.000001000.00000 82 D8 0.03633 0.03838 0.000001000.00000 83 D9 -0.05120 -0.02485 0.000001000.00000 84 D10 -0.02163 -0.00717 0.000001000.00000 85 D11 0.01055 0.01087 0.000001000.00000 86 D12 0.00087 0.01157 0.000001000.00000 87 D13 -0.01766 -0.02083 0.000001000.00000 88 D14 0.01452 -0.00279 0.000001000.00000 89 D15 0.00484 -0.00209 0.000001000.00000 90 D16 -0.00013 -0.01095 0.000001000.00000 91 D17 0.03205 0.00709 0.000001000.00000 92 D18 0.02237 0.00779 0.000001000.00000 93 D19 0.13126 0.09126 0.000001000.00000 94 D20 0.15519 0.11026 0.000001000.00000 95 D21 0.04637 0.01383 0.000001000.00000 96 D22 0.07029 0.03283 0.000001000.00000 97 D23 0.07898 0.05271 0.000001000.00000 98 D24 0.10291 0.07171 0.000001000.00000 99 D25 -0.02812 0.06416 0.000001000.00000 100 D26 -0.00779 0.07239 0.000001000.00000 101 D27 -0.06189 0.05095 0.000001000.00000 102 D28 -0.05573 0.04425 0.000001000.00000 103 D29 -0.03541 0.05248 0.000001000.00000 104 D30 -0.08951 0.03104 0.000001000.00000 105 D31 -0.06651 0.03563 0.000001000.00000 106 D32 -0.04619 0.04386 0.000001000.00000 107 D33 -0.10029 0.02242 0.000001000.00000 108 D34 0.00256 0.00445 0.000001000.00000 109 D35 0.04304 0.01939 0.000001000.00000 110 D36 -0.02143 -0.01373 0.000001000.00000 111 D37 0.01906 0.00121 0.000001000.00000 112 D38 -0.11675 -0.09921 0.000001000.00000 113 D39 0.14525 0.03783 0.000001000.00000 114 D40 0.03926 -0.03408 0.000001000.00000 115 D41 -0.15770 -0.11588 0.000001000.00000 116 D42 0.10429 0.02116 0.000001000.00000 117 D43 -0.00169 -0.05076 0.000001000.00000 118 D44 0.15136 0.10415 0.000001000.00000 119 D45 0.13865 0.08282 0.000001000.00000 120 D46 0.15596 0.08216 0.000001000.00000 121 D47 -0.08920 -0.00900 0.000001000.00000 122 D48 -0.10192 -0.03033 0.000001000.00000 123 D49 -0.08461 -0.03099 0.000001000.00000 124 D50 -0.03703 0.03238 0.000001000.00000 125 D51 -0.04975 0.01104 0.000001000.00000 126 D52 -0.03244 0.01039 0.000001000.00000 127 D53 -0.07658 0.07517 0.000001000.00000 128 D54 -0.05714 0.07720 0.000001000.00000 129 D55 -0.05884 0.08238 0.000001000.00000 130 D56 -0.08421 0.04784 0.000001000.00000 131 D57 -0.06478 0.04988 0.000001000.00000 132 D58 -0.06648 0.05505 0.000001000.00000 133 D59 -0.09297 0.03891 0.000001000.00000 134 D60 -0.07353 0.04094 0.000001000.00000 135 D61 -0.07523 0.04612 0.000001000.00000 136 D62 -0.03910 -0.01160 0.000001000.00000 137 D63 0.04335 -0.04965 0.000001000.00000 138 D64 0.12204 0.05187 0.000001000.00000 139 D65 -0.04485 0.00865 0.000001000.00000 140 D66 0.03760 -0.02940 0.000001000.00000 141 D67 0.11629 0.07212 0.000001000.00000 142 D68 -0.03516 0.03176 0.000001000.00000 143 D69 -0.03472 0.01450 0.000001000.00000 144 D70 -0.04192 -0.00608 0.000001000.00000 145 D71 -0.04269 0.00116 0.000001000.00000 146 D72 0.13375 0.11032 0.000001000.00000 147 D73 -0.03346 0.03469 0.000001000.00000 148 D74 -0.03424 0.04192 0.000001000.00000 149 D75 0.14221 0.15108 0.000001000.00000 150 D76 -0.09216 -0.04425 0.000001000.00000 151 D77 -0.09293 -0.03702 0.000001000.00000 152 D78 0.08352 0.07214 0.000001000.00000 153 D79 -0.05318 -0.05789 0.000001000.00000 154 D80 -0.01353 -0.01958 0.000001000.00000 155 D81 0.00588 -0.02565 0.000001000.00000 156 D82 0.04554 0.01266 0.000001000.00000 157 D83 -0.13410 -0.11249 0.000001000.00000 158 D84 -0.09444 -0.07418 0.000001000.00000 159 D85 0.01369 0.00061 0.000001000.00000 160 D86 -0.01604 -0.03075 0.000001000.00000 RFO step: Lambda0=1.035915075D-02 Lambda=-3.85665285D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.04463511 RMS(Int)= 0.00126901 Iteration 2 RMS(Cart)= 0.00146666 RMS(Int)= 0.00069759 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00069759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82724 0.00735 0.00000 0.00563 0.00579 2.83303 R2 2.89530 0.00228 0.00000 -0.00692 -0.00641 2.88889 R3 2.08800 0.00787 0.00000 0.00989 0.00989 2.09789 R4 2.09788 0.00936 0.00000 0.01110 0.01110 2.10898 R5 2.71238 0.00559 0.00000 -0.01430 -0.01499 2.69740 R6 2.07901 0.00640 0.00000 0.00922 0.00922 2.08823 R7 3.73665 -0.03104 0.00000 -0.13310 -0.13333 3.60332 R8 2.63476 -0.00139 0.00000 0.00999 0.01023 2.64499 R9 2.06396 0.00464 0.00000 0.00560 0.00560 2.06956 R10 2.61078 0.01913 0.00000 -0.01020 -0.00927 2.60151 R11 2.06236 0.00425 0.00000 0.00669 0.00669 2.06905 R12 2.84829 -0.00407 0.00000 -0.01947 -0.01903 2.82926 R13 2.06524 0.00710 0.00000 0.00567 0.00567 2.07091 R14 4.75353 -0.02796 0.00000 0.19667 0.19619 4.94971 R15 2.09914 0.00844 0.00000 0.01104 0.01104 2.11018 R16 2.09562 0.00778 0.00000 0.01176 0.01176 2.10738 R17 2.85167 -0.00496 0.00000 0.00677 0.00686 2.85853 R18 2.65506 -0.00376 0.00000 -0.00875 -0.00883 2.64623 R19 2.31671 -0.01329 0.00000 -0.00389 -0.00389 2.31283 R20 2.66270 0.01996 0.00000 0.00334 0.00304 2.66573 R21 2.06726 0.00567 0.00000 0.00702 0.00702 2.07428 R22 2.82235 -0.00413 0.00000 -0.01780 -0.01785 2.80450 R23 2.04893 0.00577 0.00000 0.00079 0.00079 2.04972 R24 2.69507 -0.00641 0.00000 0.00122 0.00111 2.69618 R25 2.31517 -0.01390 0.00000 -0.00411 -0.00411 2.31105 A1 1.87657 0.00252 0.00000 0.02211 0.02193 1.89850 A2 1.98750 -0.00090 0.00000 -0.01412 -0.01408 1.97342 A3 1.85807 0.00017 0.00000 0.00216 0.00216 1.86023 A4 1.92637 0.00027 0.00000 0.00149 0.00190 1.92826 A5 1.92009 -0.00196 0.00000 -0.00886 -0.00918 1.91091 A6 1.89376 -0.00018 0.00000 -0.00299 -0.00305 1.89071 A7 1.90338 0.00693 0.00000 0.02576 0.02424 1.92762 A8 2.02676 0.00467 0.00000 -0.00440 -0.00472 2.02204 A9 1.81864 -0.01172 0.00000 -0.01540 -0.01477 1.80387 A10 1.93216 0.00067 0.00000 0.01840 0.01878 1.95094 A11 1.93864 -0.00058 0.00000 -0.00933 -0.00877 1.92987 A12 1.84005 -0.00121 0.00000 -0.01991 -0.02049 1.81956 A13 2.06509 -0.00208 0.00000 0.00014 -0.00099 2.06410 A14 2.10756 -0.00009 0.00000 0.00298 0.00348 2.11103 A15 2.11011 0.00215 0.00000 -0.00367 -0.00320 2.10691 A16 1.98615 0.00348 0.00000 0.02767 0.02821 2.01436 A17 2.14193 -0.00178 0.00000 -0.01778 -0.01803 2.12390 A18 2.15228 -0.00175 0.00000 -0.01068 -0.01102 2.14126 A19 2.06329 0.00318 0.00000 0.03144 0.02724 2.09053 A20 2.09951 0.00330 0.00000 0.01947 0.01657 2.11608 A21 1.62453 -0.00697 0.00000 -0.06360 -0.06220 1.56233 A22 1.96348 0.00087 0.00000 0.02181 0.01994 1.98342 A23 1.74823 -0.00320 0.00000 -0.05529 -0.05464 1.69359 A24 1.87128 -0.00223 0.00000 -0.00524 -0.00493 1.86634 A25 1.96228 0.00143 0.00000 0.00470 0.00431 1.96660 A26 1.92464 0.00004 0.00000 0.00116 0.00126 1.92590 A27 1.89108 0.00053 0.00000 0.00384 0.00389 1.89497 A28 1.86037 0.00052 0.00000 0.01024 0.01026 1.87063 A29 1.92889 -0.00216 0.00000 -0.01267 -0.01249 1.91640 A30 1.89573 -0.00043 0.00000 -0.00781 -0.00783 1.88790 A31 1.90776 -0.00314 0.00000 -0.00142 -0.00133 1.90643 A32 2.29641 0.00945 0.00000 0.01189 0.01184 2.30826 A33 2.07789 -0.00635 0.00000 -0.01025 -0.01031 2.06758 A34 1.72680 -0.00339 0.00000 0.00818 0.00836 1.73516 A35 1.91259 0.00148 0.00000 0.04803 0.04790 1.96049 A36 1.88690 -0.00418 0.00000 -0.06904 -0.06937 1.81752 A37 1.86480 -0.00254 0.00000 -0.01105 -0.01126 1.85354 A38 2.03377 0.00387 0.00000 0.00449 0.00403 2.03780 A39 2.01552 0.00370 0.00000 0.02120 0.02188 2.03739 A40 1.61514 -0.00041 0.00000 -0.03012 -0.03048 1.58467 A41 2.21295 0.00137 0.00000 0.01604 0.01592 2.22887 A42 1.62708 -0.00641 0.00000 -0.07113 -0.06959 1.55749 A43 1.83464 -0.00066 0.00000 0.01371 0.01392 1.84856 A44 2.17315 0.00251 0.00000 0.02268 0.01919 2.19233 A45 1.99905 0.00297 0.00000 0.03355 0.03212 2.03117 A46 1.90863 -0.00370 0.00000 -0.00782 -0.00792 1.90070 A47 2.32425 0.01014 0.00000 0.02444 0.02445 2.34870 A48 2.05002 -0.00647 0.00000 -0.01695 -0.01694 2.03308 A49 1.84659 0.01037 0.00000 0.00940 0.00925 1.85584 D1 1.08744 -0.00596 0.00000 -0.04411 -0.04447 1.04297 D2 -2.99882 0.00452 0.00000 -0.00048 -0.00098 -2.99980 D3 -0.98384 -0.00235 0.00000 -0.03737 -0.03776 -1.02160 D4 -3.05577 -0.00438 0.00000 -0.03541 -0.03551 -3.09127 D5 -0.85884 0.00610 0.00000 0.00822 0.00798 -0.85086 D6 1.15614 -0.00078 0.00000 -0.02868 -0.02879 1.12735 D7 -0.96980 -0.00503 0.00000 -0.04599 -0.04605 -1.01584 D8 1.22712 0.00545 0.00000 -0.00236 -0.00255 1.22457 D9 -3.04108 -0.00142 0.00000 -0.03926 -0.03933 -3.08041 D10 -0.45103 0.00143 0.00000 -0.01155 -0.01128 -0.46231 D11 1.62247 0.00304 0.00000 0.00519 0.00541 1.62788 D12 -2.58801 0.00285 0.00000 -0.00130 -0.00102 -2.58904 D13 -2.62832 0.00069 0.00000 -0.00976 -0.00980 -2.63811 D14 -0.55481 0.00230 0.00000 0.00698 0.00690 -0.54792 D15 1.51789 0.00212 0.00000 0.00049 0.00046 1.51835 D16 1.56558 0.00199 0.00000 -0.00137 -0.00142 1.56416 D17 -2.64410 0.00360 0.00000 0.01537 0.01527 -2.62883 D18 -0.57140 0.00341 0.00000 0.00888 0.00884 -0.56257 D19 -0.86960 0.00933 0.00000 0.04692 0.04719 -0.82241 D20 2.30315 0.00988 0.00000 0.06714 0.06709 2.37024 D21 -3.12011 -0.00257 0.00000 0.01916 0.01915 -3.10096 D22 0.05264 -0.00201 0.00000 0.03937 0.03905 0.09169 D23 1.12504 -0.00113 0.00000 0.03810 0.03837 1.16341 D24 -1.98540 -0.00057 0.00000 0.05831 0.05828 -1.92712 D25 -2.60518 -0.00493 0.00000 0.00391 0.00346 -2.60172 D26 1.73109 -0.00108 0.00000 -0.00237 -0.00357 1.72751 D27 -0.47919 -0.00386 0.00000 -0.01389 -0.01378 -0.49297 D28 1.63097 -0.00618 0.00000 -0.01317 -0.01250 1.61847 D29 -0.31595 -0.00233 0.00000 -0.01946 -0.01953 -0.33548 D30 -2.52622 -0.00511 0.00000 -0.03098 -0.02974 -2.55596 D31 -0.46274 -0.00594 0.00000 -0.01820 -0.01812 -0.48086 D32 -2.40966 -0.00208 0.00000 -0.02448 -0.02515 -2.43481 D33 1.66325 -0.00486 0.00000 -0.03600 -0.03536 1.62790 D34 -0.07560 0.00034 0.00000 0.02850 0.02792 -0.04768 D35 -3.13884 0.00112 0.00000 0.03982 0.03919 -3.09965 D36 3.03479 -0.00026 0.00000 0.00838 0.00819 3.04297 D37 -0.02845 0.00052 0.00000 0.01969 0.01946 -0.00899 D38 0.77026 -0.00867 0.00000 -0.09047 -0.09147 0.67879 D39 -2.98693 0.00459 0.00000 0.04523 0.04524 -2.94169 D40 -1.03206 -0.00164 0.00000 0.00324 0.00335 -1.02871 D41 -2.45022 -0.00946 0.00000 -0.10221 -0.10319 -2.55342 D42 0.07578 0.00380 0.00000 0.03349 0.03351 0.10929 D43 2.03064 -0.00243 0.00000 -0.00850 -0.00838 2.02227 D44 -0.47077 0.00980 0.00000 0.08453 0.08517 -0.38560 D45 -2.58158 0.00856 0.00000 0.07355 0.07411 -2.50746 D46 1.64472 0.00993 0.00000 0.08370 0.08424 1.72896 D47 -3.04231 -0.00323 0.00000 -0.03997 -0.04032 -3.08263 D48 1.13006 -0.00447 0.00000 -0.05095 -0.05137 1.07869 D49 -0.92683 -0.00310 0.00000 -0.04080 -0.04125 -0.96808 D50 1.25884 0.00069 0.00000 -0.01286 -0.01281 1.24603 D51 -0.85197 -0.00055 0.00000 -0.02384 -0.02387 -0.87584 D52 -2.90886 0.00083 0.00000 -0.01369 -0.01374 -2.92261 D53 1.55111 -0.00332 0.00000 -0.03376 -0.03311 1.51801 D54 -0.38707 -0.00260 0.00000 -0.03220 -0.03114 -0.41821 D55 -2.55411 -0.00144 0.00000 -0.02056 -0.01883 -2.57294 D56 -0.53259 -0.00443 0.00000 -0.04209 -0.04310 -0.57569 D57 -2.47077 -0.00370 0.00000 -0.04054 -0.04113 -2.51190 D58 1.64537 -0.00254 0.00000 -0.02890 -0.02882 1.61655 D59 -2.58428 -0.00317 0.00000 -0.03986 -0.04013 -2.62441 D60 1.76073 -0.00245 0.00000 -0.03830 -0.03817 1.72256 D61 -0.40632 -0.00128 0.00000 -0.02666 -0.02585 -0.43217 D62 -1.94615 0.00142 0.00000 -0.04250 -0.04242 -1.98856 D63 0.03849 0.00090 0.00000 0.00968 0.00962 0.04811 D64 2.32151 0.00693 0.00000 0.03276 0.03310 2.35461 D65 1.14268 0.00014 0.00000 -0.03765 -0.03764 1.10504 D66 3.12732 -0.00038 0.00000 0.01452 0.01439 -3.14147 D67 -0.87285 0.00565 0.00000 0.03760 0.03788 -0.83497 D68 0.17010 -0.00082 0.00000 -0.01310 -0.01303 0.15707 D69 -2.92634 -0.00027 0.00000 -0.01797 -0.01778 -2.94413 D70 -0.62146 -0.00570 0.00000 0.01085 0.01128 -0.61018 D71 1.63474 -0.00456 0.00000 0.02026 0.02035 1.65510 D72 -2.29127 0.00212 0.00000 0.11593 0.11672 -2.17455 D73 -2.47608 -0.00128 0.00000 -0.01355 -0.01329 -2.48937 D74 -0.21987 -0.00015 0.00000 -0.00413 -0.00422 -0.22409 D75 2.13730 0.00653 0.00000 0.09154 0.09215 2.22946 D76 1.51389 -0.00738 0.00000 -0.02723 -0.02680 1.48709 D77 -2.51309 -0.00625 0.00000 -0.01782 -0.01772 -2.53082 D78 -0.15592 0.00044 0.00000 0.07785 0.07865 -0.07727 D79 2.17097 -0.00225 0.00000 -0.02611 -0.02630 2.14467 D80 -0.94326 -0.00068 0.00000 -0.01024 -0.01041 -0.95367 D81 0.33778 -0.00181 0.00000 -0.00512 -0.00489 0.33290 D82 -2.77644 -0.00023 0.00000 0.01074 0.01100 -2.76544 D83 -2.10947 -0.00769 0.00000 -0.08517 -0.08507 -2.19454 D84 1.05949 -0.00611 0.00000 -0.06930 -0.06918 0.99031 D85 -0.31226 0.00024 0.00000 0.01188 0.01176 -0.30050 D86 2.80684 -0.00076 0.00000 -0.00045 -0.00018 2.80667 Item Value Threshold Converged? Maximum Force 0.031044 0.000450 NO RMS Force 0.006135 0.000300 NO Maximum Displacement 0.178614 0.001800 NO RMS Displacement 0.044805 0.001200 NO Predicted change in Energy=-1.212696D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881399 -0.847587 0.395269 2 6 0 -0.490241 -0.889999 0.998871 3 6 0 -1.467646 -0.474075 0.045370 4 6 0 -1.221639 0.690524 -0.691012 5 6 0 -0.061924 1.358966 -0.369398 6 6 0 1.178833 0.584195 -0.050340 7 1 0 1.671534 -1.211881 1.084776 8 1 0 -0.772495 -1.840048 1.487600 9 1 0 -2.407744 -1.023095 -0.073692 10 1 0 -1.950014 1.081833 -1.408744 11 1 0 0.135361 2.368781 -0.746626 12 1 0 1.715364 1.138541 0.756982 13 1 0 1.841790 0.546893 -0.946283 14 1 0 0.857709 -1.517804 -0.496781 15 6 0 -1.360881 -0.274417 3.392818 16 6 0 -0.378936 0.361039 2.433577 17 6 0 -0.920121 1.618080 2.091692 18 6 0 -2.324990 1.599930 2.569712 19 8 0 -2.467643 0.569632 3.546327 20 1 0 0.679246 0.341663 2.724677 21 1 0 -0.400997 2.568184 2.157321 22 8 0 -3.336516 2.225634 2.285229 23 8 0 -1.362283 -1.350161 3.976505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499176 0.000000 3 C 2.404153 1.427402 0.000000 4 C 2.822863 2.426665 1.399668 0.000000 5 C 2.518620 2.667107 2.346940 1.376658 0.000000 6 C 1.528736 2.461686 2.851832 2.486771 1.497179 7 H 1.110155 2.187294 3.388092 3.891403 3.424727 8 H 2.216649 1.105042 2.104553 3.369255 3.766569 9 H 3.327038 2.201118 1.095163 2.173573 3.356267 10 H 3.872211 3.437393 2.183570 1.094894 2.172999 11 H 3.493639 3.749371 3.358380 2.158955 1.095878 12 H 2.184270 3.006356 3.638471 3.305055 2.115673 13 H 2.160252 3.359561 3.602516 3.077400 2.148578 14 H 1.116023 2.109047 2.605872 3.039428 3.022872 15 C 3.787035 2.620675 3.355096 4.198591 4.302266 16 C 2.684011 1.906795 2.754312 3.252962 2.992160 17 C 3.493256 2.769389 2.977302 2.948680 2.619275 18 C 4.582517 3.468947 3.377697 3.560439 3.717243 19 O 4.811835 3.539799 3.787613 4.418391 4.662985 20 H 2.623227 2.421383 3.528917 3.924538 3.340290 21 H 4.051772 3.648151 3.854013 3.508855 2.821611 22 O 5.550445 4.411709 3.974679 3.960717 4.303616 23 O 4.255812 3.136640 4.028951 5.096066 5.283670 6 7 8 9 10 6 C 0.000000 7 H 2.181085 0.000000 8 H 3.471296 2.555413 0.000000 9 H 3.930325 4.244784 2.403972 0.000000 10 H 3.447112 4.959271 4.279340 2.534285 0.000000 11 H 2.181374 4.305229 4.850795 4.292440 2.538390 12 H 1.116662 2.373574 3.949081 4.728922 4.257767 13 H 1.115176 2.692113 4.296017 4.613547 3.857176 14 H 2.172747 1.804778 2.588276 3.329703 3.933585 15 C 4.363794 3.924466 2.535203 3.697720 5.024091 16 C 2.940457 2.915093 2.427869 3.509741 4.213224 17 C 3.172195 3.967270 3.513599 3.725280 3.687993 18 C 4.491454 5.107202 3.926151 3.724875 4.029534 19 O 5.121817 5.134765 3.594224 3.955363 5.008295 20 H 2.830040 2.467267 2.897891 4.384396 4.954395 21 H 3.362416 4.442368 4.474266 4.679929 4.162393 22 O 5.342058 6.191782 4.872391 4.120846 4.108055 23 O 5.139502 4.193479 2.604321 4.195718 5.938091 11 12 13 14 15 11 H 0.000000 12 H 2.504143 0.000000 13 H 2.504204 1.807523 0.000000 14 H 3.961028 3.060010 2.330974 0.000000 15 C 5.134221 4.290380 5.455222 4.647271 0.000000 16 C 3.795948 2.793130 4.048410 3.694095 1.512667 17 C 3.119878 2.992856 4.243216 4.437864 2.338534 18 C 4.200304 4.452340 5.552762 5.408624 2.262782 19 O 5.333105 5.059808 6.225373 5.635785 1.400324 20 H 4.056471 2.362283 3.856109 3.723876 2.233401 21 H 2.959789 2.912699 4.329904 5.032285 3.244720 22 O 4.611569 5.388767 6.330537 6.272514 3.373447 23 O 6.195274 5.102046 6.172418 4.996674 1.223895 16 17 18 19 20 16 C 0.000000 17 C 1.410645 0.000000 18 C 2.310954 1.484079 0.000000 19 O 2.375799 2.368551 1.426759 0.000000 20 H 1.097663 2.141935 3.260779 3.260367 0.000000 21 H 2.224477 1.084663 2.193019 3.192895 2.538940 22 O 3.499429 2.499109 1.222956 2.255582 4.457444 23 O 2.505155 3.543795 3.407184 2.256652 2.932095 21 22 23 21 H 0.000000 22 O 2.958205 0.000000 23 O 4.425712 4.420896 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.178783 -1.289251 -0.031779 2 6 0 -0.885445 -0.991302 0.665381 3 6 0 -1.020767 0.161771 1.495795 4 6 0 -1.634883 1.298247 0.956950 5 6 0 -2.000690 1.200650 -0.366624 6 6 0 -2.564466 -0.083999 -0.889479 7 1 0 -2.137050 -2.209496 -0.651337 8 1 0 -0.425144 -1.836234 1.208823 9 1 0 -0.612089 0.175356 2.511758 10 1 0 -1.733116 2.225582 1.530702 11 1 0 -2.315431 2.082616 -0.935854 12 1 0 -2.183851 -0.211302 -1.931525 13 1 0 -3.676973 -0.019102 -0.931132 14 1 0 -2.944120 -1.438144 0.766717 15 6 0 1.603627 -1.137662 -0.141488 16 6 0 0.319594 -0.644789 -0.771169 17 6 0 0.498002 0.735716 -0.999853 18 6 0 1.713533 1.120293 -0.240199 19 8 0 2.471293 -0.054482 0.045013 20 1 0 -0.080458 -1.235802 -1.605150 21 1 0 0.338434 1.245317 -1.943961 22 8 0 2.153124 2.173155 0.200099 23 8 0 1.959517 -2.243277 0.244357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2965778 0.7431445 0.5797328 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 460.4859460225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.008231 -0.004899 0.002273 Ang= -1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.684094820161E-02 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9999 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 0.001808633 0.015985095 0.003454215 2 6 -0.007416489 -0.001191598 0.002672148 3 6 -0.004477555 0.006045143 -0.004423115 4 6 -0.009260492 -0.013290495 0.013136195 5 6 0.017177451 0.001970427 -0.010489030 6 6 -0.009535395 0.001614104 0.014041018 7 1 0.002010680 -0.001243934 0.004575921 8 1 0.005052944 -0.001447764 0.009566376 9 1 -0.003702259 0.000304806 0.002748156 10 1 -0.004043835 0.003422605 0.002033800 11 1 -0.003313820 0.007398996 0.004984351 12 1 0.005137604 0.000479004 0.003023189 13 1 0.001322172 0.002979304 -0.004849611 14 1 0.003985509 -0.004103767 -0.004030967 15 6 0.000316166 -0.007213957 -0.002512106 16 6 0.000756643 -0.019001841 -0.003823428 17 6 -0.003299106 0.004647428 -0.001264479 18 6 -0.005483183 0.008284212 -0.008841625 19 8 0.000806630 -0.003272528 -0.011184342 20 1 0.005079051 -0.010419642 -0.003833655 21 1 0.004223980 0.002813775 -0.013248644 22 8 0.005250756 -0.003803700 0.007860883 23 8 -0.002396084 0.009044328 0.000404749 ------------------------------------------------------------------- Cartesian Forces: Max 0.019001841 RMS 0.006892260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022529796 RMS 0.004331365 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 --- -0.04831 -0.00213 0.00425 0.00533 0.00718 Eigenvalues --- 0.01067 0.01160 0.01514 0.01823 0.02063 Eigenvalues --- 0.02415 0.02689 0.03265 0.03358 0.03376 Eigenvalues --- 0.03617 0.03701 0.03843 0.03963 0.04031 Eigenvalues --- 0.04325 0.04556 0.04772 0.04978 0.05274 Eigenvalues --- 0.05898 0.06699 0.06857 0.07096 0.07331 Eigenvalues --- 0.08372 0.10048 0.10068 0.10498 0.10796 Eigenvalues --- 0.12048 0.14856 0.15310 0.17720 0.20738 Eigenvalues --- 0.22238 0.28869 0.29004 0.30622 0.32396 Eigenvalues --- 0.32981 0.36806 0.38033 0.40047 0.40070 Eigenvalues --- 0.40166 0.40441 0.40732 0.41109 0.41235 Eigenvalues --- 0.43020 0.44515 0.45812 0.50597 0.53747 Eigenvalues --- 0.64951 0.94490 0.955391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D41 D83 1 0.60103 0.58584 0.14691 -0.10973 -0.10765 D20 D44 D72 D38 D55 1 0.10707 0.10246 0.09895 -0.09691 0.09395 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04289 -0.00781 -0.01884 -0.04831 2 R2 -0.00980 0.00166 0.00254 -0.00213 3 R3 0.03355 0.00292 -0.00360 0.00425 4 R4 0.03845 0.00461 0.00829 0.00533 5 R5 -0.00555 -0.08354 -0.00761 0.00718 6 R6 0.02928 -0.00390 0.00354 0.01067 7 R7 -0.56447 0.60103 0.00233 0.01160 8 R8 -0.01047 0.05317 0.00415 0.01514 9 R9 0.02102 0.00375 -0.00015 0.01823 10 R10 0.09272 -0.05755 0.00258 0.02063 11 R11 0.02080 0.00425 0.00140 0.02415 12 R12 -0.09773 -0.02472 0.00482 0.02689 13 R13 0.02162 0.00329 -0.00074 0.03265 14 R14 0.03065 0.58584 -0.00730 0.03358 15 R15 0.03899 0.00267 0.00430 0.03376 16 R16 0.03774 0.00468 -0.00046 0.03617 17 R17 -0.00847 -0.00933 0.00335 0.03701 18 R18 -0.02144 0.00600 -0.00437 0.03843 19 R19 -0.02883 0.00375 0.00310 0.03963 20 R20 0.08820 -0.07844 0.01032 0.04031 21 R21 0.02311 -0.00517 -0.00551 0.04325 22 R22 -0.05189 -0.00498 0.00840 0.04556 23 R23 0.01225 -0.00664 0.00379 0.04772 24 R24 -0.02142 0.01043 -0.00842 0.04978 25 R25 -0.02961 0.00317 0.01734 0.05274 26 A1 0.05176 0.03122 -0.00042 0.05898 27 A2 -0.03176 -0.00494 -0.00444 0.06699 28 A3 0.00519 -0.01263 -0.00019 0.06857 29 A4 0.00020 -0.00093 0.00159 0.07096 30 A5 -0.02442 -0.01333 -0.01751 0.07331 31 A6 -0.00190 -0.00063 0.00670 0.08372 32 A7 0.05084 0.04815 0.00315 0.10048 33 A8 0.00009 0.00566 0.01863 0.10068 34 A9 -0.05567 -0.03867 0.00107 0.10498 35 A10 0.03572 0.03934 -0.00308 0.10796 36 A11 -0.00955 -0.03848 -0.00038 0.12048 37 A12 -0.03626 -0.03219 -0.00789 0.14856 38 A13 -0.03145 -0.00031 0.00824 0.15310 39 A14 0.01655 0.02166 0.00430 0.17720 40 A15 0.01380 -0.02200 -0.00109 0.20738 41 A16 0.06393 0.02922 0.00262 0.22238 42 A17 -0.03573 -0.03060 -0.00913 0.28869 43 A18 -0.03085 0.00046 -0.00084 0.29004 44 A19 0.03482 0.03749 -0.00512 0.30622 45 A20 0.02406 -0.01544 -0.00342 0.32396 46 A21 -0.12062 -0.04754 -0.00226 0.32981 47 A22 0.04196 0.02790 -0.00978 0.36806 48 A23 -0.07866 -0.02939 0.00314 0.38033 49 A24 -0.02055 -0.03019 -0.00038 0.40047 50 A25 -0.00412 -0.00618 0.00339 0.40070 51 A26 -0.00227 0.01493 0.00128 0.40166 52 A27 0.01832 -0.01172 0.00250 0.40441 53 A28 0.02759 0.00878 0.00348 0.40732 54 A29 -0.02546 -0.00557 0.00057 0.41109 55 A30 -0.01514 0.00025 0.00057 0.41235 56 A31 -0.00939 -0.00613 -0.00180 0.43020 57 A32 0.05802 0.00234 0.00168 0.44515 58 A33 -0.04850 0.00451 0.00300 0.45812 59 A34 -0.00512 -0.03286 -0.01596 0.50597 60 A35 0.09398 -0.04009 0.00049 0.53747 61 A36 -0.13659 -0.02727 0.01334 0.64951 62 A37 -0.03548 0.01490 -0.00306 0.94490 63 A38 0.01744 0.01578 -0.01033 0.95539 64 A39 0.06237 0.05056 0.000001000.00000 65 A40 -0.04887 -0.03867 0.000001000.00000 66 A41 0.00587 0.01596 0.000001000.00000 67 A42 -0.10342 -0.06731 0.000001000.00000 68 A43 0.01970 0.01970 0.000001000.00000 69 A44 0.01852 0.00946 0.000001000.00000 70 A45 0.06423 0.03410 0.000001000.00000 71 A46 -0.02470 -0.00979 0.000001000.00000 72 A47 0.08088 0.00623 0.000001000.00000 73 A48 -0.05740 0.00234 0.000001000.00000 74 A49 0.04917 -0.01198 0.000001000.00000 75 D1 -0.06688 -0.07097 0.000001000.00000 76 D2 0.02979 0.03311 0.000001000.00000 77 D3 -0.04897 -0.02742 0.000001000.00000 78 D4 -0.05054 -0.05275 0.000001000.00000 79 D5 0.04613 0.05134 0.000001000.00000 80 D6 -0.03263 -0.00920 0.000001000.00000 81 D7 -0.06777 -0.06459 0.000001000.00000 82 D8 0.02890 0.03949 0.000001000.00000 83 D9 -0.04986 -0.02105 0.000001000.00000 84 D10 -0.02465 -0.00712 0.000001000.00000 85 D11 0.00613 0.01028 0.000001000.00000 86 D12 -0.00254 0.01221 0.000001000.00000 87 D13 -0.02040 -0.02177 0.000001000.00000 88 D14 0.01038 -0.00437 0.000001000.00000 89 D15 0.00170 -0.00245 0.000001000.00000 90 D16 -0.00290 -0.01208 0.000001000.00000 91 D17 0.02788 0.00532 0.000001000.00000 92 D18 0.01920 0.00725 0.000001000.00000 93 D19 0.13473 0.09200 0.000001000.00000 94 D20 0.15878 0.10707 0.000001000.00000 95 D21 0.06192 0.01087 0.000001000.00000 96 D22 0.08597 0.02594 0.000001000.00000 97 D23 0.09099 0.05075 0.000001000.00000 98 D24 0.11504 0.06582 0.000001000.00000 99 D25 -0.04477 0.06000 0.000001000.00000 100 D26 -0.03427 0.07364 0.000001000.00000 101 D27 -0.07473 0.05490 0.000001000.00000 102 D28 -0.06882 0.04331 0.000001000.00000 103 D29 -0.05832 0.05695 0.000001000.00000 104 D30 -0.09878 0.03821 0.000001000.00000 105 D31 -0.08510 0.03520 0.000001000.00000 106 D32 -0.07461 0.04885 0.000001000.00000 107 D33 -0.11507 0.03010 0.000001000.00000 108 D34 -0.01026 -0.00021 0.000001000.00000 109 D35 0.02330 0.01074 0.000001000.00000 110 D36 -0.03417 -0.01391 0.000001000.00000 111 D37 -0.00060 -0.00296 0.000001000.00000 112 D38 -0.11023 -0.09691 0.000001000.00000 113 D39 0.14439 0.03131 0.000001000.00000 114 D40 0.04765 -0.03821 0.000001000.00000 115 D41 -0.14437 -0.10973 0.000001000.00000 116 D42 0.11024 0.01850 0.000001000.00000 117 D43 0.01351 -0.05103 0.000001000.00000 118 D44 0.14682 0.10246 0.000001000.00000 119 D45 0.13344 0.08168 0.000001000.00000 120 D46 0.14945 0.07941 0.000001000.00000 121 D47 -0.08499 -0.00491 0.000001000.00000 122 D48 -0.09837 -0.02569 0.000001000.00000 123 D49 -0.08236 -0.02796 0.000001000.00000 124 D50 -0.03362 0.03605 0.000001000.00000 125 D51 -0.04701 0.01527 0.000001000.00000 126 D52 -0.03100 0.01299 0.000001000.00000 127 D53 -0.08916 0.08475 0.000001000.00000 128 D54 -0.07591 0.08636 0.000001000.00000 129 D55 -0.07110 0.09395 0.000001000.00000 130 D56 -0.10288 0.05524 0.000001000.00000 131 D57 -0.08964 0.05685 0.000001000.00000 132 D58 -0.08482 0.06445 0.000001000.00000 133 D59 -0.11039 0.04584 0.000001000.00000 134 D60 -0.09714 0.04745 0.000001000.00000 135 D61 -0.09232 0.05504 0.000001000.00000 136 D62 -0.03021 0.00042 0.000001000.00000 137 D63 0.05865 -0.05188 0.000001000.00000 138 D64 0.12762 0.04660 0.000001000.00000 139 D65 -0.02854 0.01932 0.000001000.00000 140 D66 0.06031 -0.03299 0.000001000.00000 141 D67 0.12928 0.06549 0.000001000.00000 142 D68 -0.05022 0.03440 0.000001000.00000 143 D69 -0.05481 0.01851 0.000001000.00000 144 D70 -0.02073 -0.01146 0.000001000.00000 145 D71 -0.02811 -0.00413 0.000001000.00000 146 D72 0.14131 0.09895 0.000001000.00000 147 D73 -0.03714 0.03651 0.000001000.00000 148 D74 -0.04452 0.04383 0.000001000.00000 149 D75 0.12490 0.14691 0.000001000.00000 150 D76 -0.08109 -0.04259 0.000001000.00000 151 D77 -0.08847 -0.03527 0.000001000.00000 152 D78 0.08094 0.06781 0.000001000.00000 153 D79 -0.03623 -0.05392 0.000001000.00000 154 D80 0.00326 -0.01636 0.000001000.00000 155 D81 0.01001 -0.02637 0.000001000.00000 156 D82 0.04949 0.01119 0.000001000.00000 157 D83 -0.12220 -0.10765 0.000001000.00000 158 D84 -0.08272 -0.07008 0.000001000.00000 159 D85 0.02199 -0.00114 0.000001000.00000 160 D86 -0.00570 -0.03085 0.000001000.00000 RFO step: Lambda0=6.480318689D-03 Lambda=-2.53619076D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.04509276 RMS(Int)= 0.00153289 Iteration 2 RMS(Cart)= 0.00204459 RMS(Int)= 0.00075168 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00075168 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83303 0.00575 0.00000 0.00800 0.00827 2.84130 R2 2.88889 0.00152 0.00000 -0.00628 -0.00554 2.88335 R3 2.09789 0.00468 0.00000 0.00814 0.00814 2.10603 R4 2.10898 0.00560 0.00000 0.00824 0.00824 2.11722 R5 2.69740 0.00578 0.00000 -0.00834 -0.00902 2.68838 R6 2.08823 0.00418 0.00000 0.00871 0.00871 2.09693 R7 3.60332 -0.02253 0.00000 -0.12174 -0.12193 3.48139 R8 2.64499 -0.00189 0.00000 0.00816 0.00845 2.65344 R9 2.06956 0.00273 0.00000 0.00430 0.00430 2.07386 R10 2.60151 0.01361 0.00000 -0.00844 -0.00748 2.59403 R11 2.06905 0.00258 0.00000 0.00563 0.00563 2.07468 R12 2.82926 -0.00160 0.00000 -0.01497 -0.01441 2.81484 R13 2.07091 0.00451 0.00000 0.00449 0.00449 2.07540 R14 4.94971 -0.01986 0.00000 0.20907 0.20839 5.15810 R15 2.11018 0.00489 0.00000 0.00833 0.00833 2.11851 R16 2.10738 0.00458 0.00000 0.00952 0.00952 2.11690 R17 2.85853 -0.00306 0.00000 0.00886 0.00901 2.86754 R18 2.64623 -0.00201 0.00000 -0.00893 -0.00898 2.63725 R19 2.31283 -0.00775 0.00000 -0.00193 -0.00193 2.31090 R20 2.66573 0.01463 0.00000 0.00583 0.00534 2.67107 R21 2.07428 0.00406 0.00000 0.00823 0.00823 2.08251 R22 2.80450 -0.00269 0.00000 -0.01851 -0.01859 2.78592 R23 2.04972 0.00368 0.00000 -0.00019 -0.00019 2.04953 R24 2.69618 -0.00364 0.00000 0.00203 0.00185 2.69803 R25 2.31105 -0.00812 0.00000 -0.00184 -0.00184 2.30921 A1 1.89850 0.00142 0.00000 0.02038 0.02015 1.91864 A2 1.97342 -0.00079 0.00000 -0.01503 -0.01497 1.95845 A3 1.86023 0.00057 0.00000 0.00453 0.00454 1.86477 A4 1.92826 0.00046 0.00000 0.00136 0.00179 1.93005 A5 1.91091 -0.00136 0.00000 -0.00610 -0.00645 1.90445 A6 1.89071 -0.00037 0.00000 -0.00528 -0.00533 1.88538 A7 1.92762 0.00449 0.00000 0.02097 0.01942 1.94704 A8 2.02204 0.00255 0.00000 -0.01110 -0.01101 2.01103 A9 1.80387 -0.00763 0.00000 -0.00355 -0.00296 1.80092 A10 1.95094 0.00104 0.00000 0.01877 0.01925 1.97018 A11 1.92987 -0.00068 0.00000 -0.01166 -0.01109 1.91878 A12 1.81956 -0.00104 0.00000 -0.01897 -0.01956 1.80001 A13 2.06410 -0.00128 0.00000 0.00179 0.00064 2.06474 A14 2.11103 -0.00012 0.00000 0.00047 0.00094 2.11197 A15 2.10691 0.00136 0.00000 -0.00338 -0.00295 2.10395 A16 2.01436 0.00228 0.00000 0.02717 0.02775 2.04211 A17 2.12390 -0.00110 0.00000 -0.01715 -0.01741 2.10649 A18 2.14126 -0.00123 0.00000 -0.01086 -0.01122 2.13004 A19 2.09053 0.00195 0.00000 0.02736 0.02251 2.11304 A20 2.11608 0.00161 0.00000 0.01116 0.00829 2.12437 A21 1.56233 -0.00477 0.00000 -0.06735 -0.06589 1.49643 A22 1.98342 0.00057 0.00000 0.01957 0.01787 2.00129 A23 1.69359 -0.00253 0.00000 -0.05776 -0.05701 1.63658 A24 1.86634 -0.00160 0.00000 -0.00091 -0.00088 1.86547 A25 1.96660 0.00113 0.00000 0.00528 0.00488 1.97148 A26 1.92590 -0.00010 0.00000 0.00074 0.00079 1.92669 A27 1.89497 0.00037 0.00000 0.00355 0.00364 1.89861 A28 1.87063 0.00063 0.00000 0.01060 0.01065 1.88127 A29 1.91640 -0.00167 0.00000 -0.01241 -0.01226 1.90415 A30 1.88790 -0.00044 0.00000 -0.00848 -0.00850 1.87939 A31 1.90643 -0.00204 0.00000 0.00165 0.00173 1.90816 A32 2.30826 0.00603 0.00000 0.00584 0.00580 2.31405 A33 2.06758 -0.00402 0.00000 -0.00724 -0.00730 2.06029 A34 1.73516 -0.00177 0.00000 0.01945 0.01991 1.75507 A35 1.96049 0.00056 0.00000 0.03925 0.03884 1.99933 A36 1.81752 -0.00290 0.00000 -0.05278 -0.05293 1.76460 A37 1.85354 -0.00165 0.00000 -0.01301 -0.01334 1.84020 A38 2.03780 0.00254 0.00000 0.00080 0.00081 2.03861 A39 2.03739 0.00257 0.00000 0.01090 0.01130 2.04869 A40 1.58467 0.00053 0.00000 -0.01988 -0.02060 1.56406 A41 2.22887 0.00058 0.00000 0.01221 0.01215 2.24103 A42 1.55749 -0.00521 0.00000 -0.08411 -0.08249 1.47500 A43 1.84856 -0.00065 0.00000 0.01510 0.01538 1.86394 A44 2.19233 0.00153 0.00000 0.01743 0.01337 2.20570 A45 2.03117 0.00238 0.00000 0.03487 0.03303 2.06420 A46 1.90070 -0.00221 0.00000 -0.00414 -0.00437 1.89634 A47 2.34870 0.00644 0.00000 0.01928 0.01938 2.36808 A48 2.03308 -0.00426 0.00000 -0.01547 -0.01537 2.01771 A49 1.85584 0.00698 0.00000 0.00861 0.00823 1.86407 D1 1.04297 -0.00464 0.00000 -0.04504 -0.04529 0.99768 D2 -2.99980 0.00311 0.00000 -0.00906 -0.00960 -3.00941 D3 -1.02160 -0.00175 0.00000 -0.03935 -0.03982 -1.06142 D4 -3.09127 -0.00355 0.00000 -0.03869 -0.03867 -3.12995 D5 -0.85086 0.00420 0.00000 -0.00271 -0.00299 -0.85385 D6 1.12735 -0.00067 0.00000 -0.03300 -0.03321 1.09414 D7 -1.01584 -0.00408 0.00000 -0.05088 -0.05082 -1.06667 D8 1.22457 0.00367 0.00000 -0.01489 -0.01514 1.20943 D9 -3.08041 -0.00120 0.00000 -0.04519 -0.04535 -3.12576 D10 -0.46231 0.00068 0.00000 -0.01825 -0.01803 -0.48034 D11 1.62788 0.00216 0.00000 -0.00074 -0.00057 1.62732 D12 -2.58904 0.00179 0.00000 -0.00847 -0.00825 -2.59729 D13 -2.63811 0.00039 0.00000 -0.01426 -0.01430 -2.65241 D14 -0.54792 0.00187 0.00000 0.00325 0.00316 -0.54476 D15 1.51835 0.00150 0.00000 -0.00448 -0.00452 1.51382 D16 1.56416 0.00141 0.00000 -0.00477 -0.00483 1.55933 D17 -2.62883 0.00289 0.00000 0.01274 0.01263 -2.61620 D18 -0.56257 0.00252 0.00000 0.00500 0.00495 -0.55762 D19 -0.82241 0.00633 0.00000 0.04600 0.04632 -0.77609 D20 2.37024 0.00722 0.00000 0.07123 0.07119 2.44143 D21 -3.10096 -0.00180 0.00000 0.02776 0.02781 -3.07316 D22 0.09169 -0.00091 0.00000 0.05299 0.05268 0.14437 D23 1.16341 -0.00072 0.00000 0.04707 0.04739 1.21080 D24 -1.92712 0.00017 0.00000 0.07230 0.07226 -1.85486 D25 -2.60172 -0.00394 0.00000 -0.00924 -0.00947 -2.61119 D26 1.72751 -0.00136 0.00000 -0.01791 -0.01915 1.70836 D27 -0.49297 -0.00287 0.00000 -0.01888 -0.01916 -0.51213 D28 1.61847 -0.00463 0.00000 -0.02627 -0.02525 1.59322 D29 -0.33548 -0.00205 0.00000 -0.03493 -0.03493 -0.37041 D30 -2.55596 -0.00356 0.00000 -0.03590 -0.03495 -2.59091 D31 -0.48086 -0.00491 0.00000 -0.03148 -0.03119 -0.51205 D32 -2.43481 -0.00233 0.00000 -0.04014 -0.04087 -2.47568 D33 1.62790 -0.00384 0.00000 -0.04111 -0.04089 1.58701 D34 -0.04768 0.00056 0.00000 0.03421 0.03362 -0.01406 D35 -3.09965 0.00123 0.00000 0.04496 0.04428 -3.05537 D36 3.04297 -0.00037 0.00000 0.00916 0.00899 3.05196 D37 -0.00899 0.00030 0.00000 0.01990 0.01965 0.01066 D38 0.67879 -0.00696 0.00000 -0.10446 -0.10532 0.57347 D39 -2.94169 0.00319 0.00000 0.04105 0.04065 -2.90103 D40 -1.02871 -0.00143 0.00000 -0.00089 -0.00069 -1.02941 D41 -2.55342 -0.00763 0.00000 -0.11565 -0.11645 -2.66987 D42 0.10929 0.00252 0.00000 0.02986 0.02953 0.13882 D43 2.02227 -0.00210 0.00000 -0.01208 -0.01182 2.01045 D44 -0.38560 0.00734 0.00000 0.09686 0.09745 -0.28815 D45 -2.50746 0.00633 0.00000 0.08546 0.08600 -2.42146 D46 1.72896 0.00739 0.00000 0.09618 0.09670 1.82566 D47 -3.08263 -0.00232 0.00000 -0.03579 -0.03623 -3.11886 D48 1.07869 -0.00332 0.00000 -0.04719 -0.04768 1.03101 D49 -0.96808 -0.00226 0.00000 -0.03647 -0.03698 -1.00505 D50 1.24603 0.00063 0.00000 -0.01067 -0.01063 1.23540 D51 -0.87584 -0.00037 0.00000 -0.02207 -0.02208 -0.89792 D52 -2.92261 0.00069 0.00000 -0.01135 -0.01138 -2.93398 D53 1.51801 -0.00225 0.00000 -0.03270 -0.03180 1.48620 D54 -0.41821 -0.00202 0.00000 -0.03959 -0.03830 -0.45651 D55 -2.57294 -0.00076 0.00000 -0.01578 -0.01412 -2.58706 D56 -0.57569 -0.00341 0.00000 -0.04751 -0.04840 -0.62409 D57 -2.51190 -0.00319 0.00000 -0.05440 -0.05490 -2.56680 D58 1.61655 -0.00192 0.00000 -0.03059 -0.03072 1.58584 D59 -2.62441 -0.00253 0.00000 -0.04501 -0.04515 -2.66956 D60 1.72256 -0.00230 0.00000 -0.05190 -0.05165 1.67091 D61 -0.43217 -0.00104 0.00000 -0.02809 -0.02747 -0.45964 D62 -1.98856 0.00161 0.00000 -0.03069 -0.03043 -2.01899 D63 0.04811 0.00095 0.00000 0.01583 0.01576 0.06387 D64 2.35461 0.00516 0.00000 0.01956 0.01974 2.37436 D65 1.10504 0.00055 0.00000 -0.02439 -0.02420 1.08084 D66 -3.14147 -0.00011 0.00000 0.02213 0.02199 -3.11948 D67 -0.83497 0.00410 0.00000 0.02585 0.02597 -0.80900 D68 0.15707 -0.00131 0.00000 -0.02818 -0.02809 0.12898 D69 -2.94413 -0.00073 0.00000 -0.03385 -0.03365 -2.97778 D70 -0.61018 -0.00334 0.00000 0.02417 0.02489 -0.58529 D71 1.65510 -0.00268 0.00000 0.03350 0.03383 1.68892 D72 -2.17455 0.00267 0.00000 0.14170 0.14254 -2.03201 D73 -2.48937 -0.00066 0.00000 -0.00879 -0.00846 -2.49783 D74 -0.22409 0.00000 0.00000 0.00054 0.00047 -0.22362 D75 2.22946 0.00536 0.00000 0.10875 0.10919 2.33864 D76 1.48709 -0.00485 0.00000 -0.00689 -0.00654 1.48055 D77 -2.53082 -0.00419 0.00000 0.00244 0.00239 -2.52842 D78 -0.07727 0.00116 0.00000 0.11065 0.11111 0.03384 D79 2.14467 -0.00131 0.00000 -0.02644 -0.02681 2.11786 D80 -0.95367 -0.00036 0.00000 -0.01593 -0.01620 -0.96987 D81 0.33290 -0.00175 0.00000 -0.01852 -0.01819 0.31471 D82 -2.76544 -0.00079 0.00000 -0.00801 -0.00759 -2.77302 D83 -2.19454 -0.00628 0.00000 -0.10794 -0.10820 -2.30274 D84 0.99031 -0.00532 0.00000 -0.09743 -0.09760 0.89272 D85 -0.30050 0.00090 0.00000 0.02965 0.02947 -0.27103 D86 2.80667 0.00043 0.00000 0.02220 0.02217 2.82884 Item Value Threshold Converged? Maximum Force 0.022530 0.000450 NO RMS Force 0.004331 0.000300 NO Maximum Displacement 0.169988 0.001800 NO RMS Displacement 0.045368 0.001200 NO Predicted change in Energy=-9.387062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.898851 -0.813741 0.422380 2 6 0 -0.484417 -0.880253 1.007886 3 6 0 -1.469948 -0.467105 0.068783 4 6 0 -1.221707 0.686106 -0.692850 5 6 0 -0.040421 1.345081 -0.459137 6 6 0 1.189398 0.602306 -0.065952 7 1 0 1.678841 -1.146613 1.145455 8 1 0 -0.740209 -1.836551 1.509270 9 1 0 -2.430944 -0.991226 -0.009706 10 1 0 -1.987728 1.086110 -1.370003 11 1 0 0.138591 2.360783 -0.836580 12 1 0 1.705289 1.193483 0.734773 13 1 0 1.880473 0.545728 -0.945778 14 1 0 0.915269 -1.514024 -0.452033 15 6 0 -1.401817 -0.309744 3.364566 16 6 0 -0.407193 0.317550 2.405483 17 6 0 -0.925962 1.598810 2.110277 18 6 0 -2.315584 1.619455 2.602132 19 8 0 -2.485277 0.552994 3.536102 20 1 0 0.657744 0.253208 2.681553 21 1 0 -0.371047 2.530596 2.099307 22 8 0 -3.316514 2.279824 2.366998 23 8 0 -1.428523 -1.387947 3.940924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503553 0.000000 3 C 2.419999 1.422630 0.000000 4 C 2.826666 2.426845 1.404138 0.000000 5 C 2.513924 2.702110 2.367755 1.372701 0.000000 6 C 1.525803 2.480477 2.869480 2.492679 1.489551 7 H 1.114463 2.183932 3.396443 3.892480 3.426239 8 H 2.216752 1.109650 2.117287 3.383042 3.806194 9 H 3.362399 2.199267 1.097441 2.177701 3.372672 10 H 3.892866 3.432329 2.179606 1.097874 2.165352 11 H 3.498654 3.780808 3.376986 2.162317 1.098253 12 H 2.185607 3.028165 3.644616 3.295883 2.120355 13 H 2.164162 3.382740 3.644240 3.115638 2.136731 14 H 1.120385 2.119469 2.656416 3.076562 3.014610 15 C 3.768759 2.592498 3.300241 4.181720 4.383212 16 C 2.630261 1.842275 2.684269 3.224738 3.065353 17 C 3.464007 2.748815 2.954932 2.962771 2.729551 18 C 4.583051 3.484729 3.389202 3.595082 3.824005 19 O 4.797453 3.528387 3.754170 4.415694 4.750437 20 H 2.510055 2.321729 3.445648 3.886686 3.397581 21 H 3.950863 3.583008 3.783758 3.452811 2.839084 22 O 5.578619 4.455788 4.029544 4.036189 4.426462 23 O 4.257527 3.122788 3.980345 5.080977 5.362537 6 7 8 9 10 6 C 0.000000 7 H 2.183067 0.000000 8 H 3.486077 2.541688 0.000000 9 H 3.955930 4.271870 2.424964 0.000000 10 H 3.468248 4.975572 4.288178 2.522335 0.000000 11 H 2.188676 4.313080 4.888038 4.303742 2.535856 12 H 1.121068 2.376007 3.970064 4.736626 4.252057 13 H 1.120214 2.697764 4.309350 4.671914 3.928735 14 H 2.168654 1.808314 2.586763 3.415569 4.003843 15 C 4.394848 3.887835 2.492185 3.592942 4.970699 16 C 2.956042 2.843059 2.356746 3.411979 4.164501 17 C 3.194330 3.905539 3.492481 3.669821 3.674582 18 C 4.520859 5.072324 3.952232 3.694681 4.021169 19 O 5.145917 5.093500 3.586535 3.867857 4.960003 20 H 2.820162 2.315543 2.774097 4.281528 4.909924 21 H 3.292664 4.316682 4.422262 4.592858 4.091003 22 O 5.388558 6.179499 4.931287 4.139170 4.141956 23 O 5.183597 4.186718 2.566703 4.095085 5.885543 11 12 13 14 15 11 H 0.000000 12 H 2.507246 0.000000 13 H 2.518035 1.809565 0.000000 14 H 3.970546 3.059940 2.327656 0.000000 15 C 5.210969 4.339310 5.484919 4.624457 0.000000 16 C 3.870872 2.832157 4.064042 3.642660 1.517437 17 C 3.224568 2.996629 4.280716 4.432302 2.332865 18 C 4.289205 4.453751 5.598879 5.439212 2.266735 19 O 5.410465 5.081192 6.256763 5.633959 1.395574 20 H 4.133842 2.402378 3.839032 3.606770 2.241699 21 H 2.984627 2.821524 4.275697 4.952060 3.275806 22 O 4.712453 5.390992 6.402363 6.344148 3.371509 23 O 6.271632 5.173390 6.210348 4.980696 1.222875 16 17 18 19 20 16 C 0.000000 17 C 1.413469 0.000000 18 C 2.318530 1.474244 0.000000 19 O 2.377428 2.357578 1.427738 0.000000 20 H 1.102019 2.155256 3.273166 3.270888 0.000000 21 H 2.234418 1.084563 2.205501 3.231913 2.565915 22 O 3.509437 2.498884 1.221980 2.244928 4.472230 23 O 2.511855 3.539005 3.409356 2.246745 2.938012 21 22 23 21 H 0.000000 22 O 2.968218 0.000000 23 O 4.456993 4.415235 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.165294 -1.284293 -0.094591 2 6 0 -0.875186 -1.010883 0.627586 3 6 0 -0.988271 0.113067 1.492354 4 6 0 -1.632456 1.263096 1.008555 5 6 0 -2.095060 1.221563 -0.283180 6 6 0 -2.593207 -0.048650 -0.880817 7 1 0 -2.092353 -2.170410 -0.766530 8 1 0 -0.414246 -1.890964 1.121867 9 1 0 -0.522239 0.111067 2.485927 10 1 0 -1.671007 2.179529 1.611874 11 1 0 -2.405871 2.130990 -0.814685 12 1 0 -2.212246 -0.104316 -1.933701 13 1 0 -3.712154 -0.018884 -0.924987 14 1 0 -2.935199 -1.505618 0.688688 15 6 0 1.600154 -1.131212 -0.133506 16 6 0 0.300589 -0.635445 -0.740104 17 6 0 0.499852 0.742914 -0.981592 18 6 0 1.727751 1.128253 -0.262445 19 8 0 2.469629 -0.053485 0.040121 20 1 0 -0.126995 -1.236783 -1.558646 21 1 0 0.245723 1.280372 -1.888694 22 8 0 2.205806 2.172988 0.153763 23 8 0 1.971236 -2.235182 0.239281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3056663 0.7351641 0.5739600 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 460.3082469649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.007960 -0.004167 -0.000243 Ang= -1.03 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) = -0.159113486926E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9997 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 0.001181597 0.009522183 0.000172970 2 6 -0.004482972 0.000461757 0.003853231 3 6 -0.003120924 0.003881835 -0.005390328 4 6 -0.007125755 -0.008162540 0.009564260 5 6 0.010549694 0.000086997 -0.008097947 6 6 -0.005334803 0.002004098 0.010218471 7 1 0.000815223 -0.000231638 0.002597007 8 1 0.004492428 -0.001179150 0.005440168 9 1 -0.002247524 0.000937580 0.002258050 10 1 -0.002485184 0.002530001 0.002118439 11 1 -0.002607352 0.004205864 0.002592766 12 1 0.002881218 -0.000200515 0.001494720 13 1 0.000683359 0.001958179 -0.002420728 14 1 0.003092668 -0.002529623 -0.001491183 15 6 0.000105460 -0.003987930 -0.002087926 16 6 -0.000042153 -0.015053852 -0.002542799 17 6 0.000248004 0.004624287 0.002092905 18 6 -0.003284720 0.005140937 -0.006229682 19 8 -0.000957530 -0.002955090 -0.008229666 20 1 0.002680377 -0.006460067 -0.000762328 21 1 0.002384383 0.001031120 -0.011639693 22 8 0.003291306 -0.000952767 0.005548225 23 8 -0.000716802 0.005328335 0.000941068 ------------------------------------------------------------------- Cartesian Forces: Max 0.015053852 RMS 0.004750690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014623148 RMS 0.002834838 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04581 -0.00115 0.00404 0.00504 0.00712 Eigenvalues --- 0.01078 0.01162 0.01507 0.01815 0.02063 Eigenvalues --- 0.02399 0.02726 0.03248 0.03314 0.03345 Eigenvalues --- 0.03580 0.03640 0.03821 0.03941 0.04028 Eigenvalues --- 0.04306 0.04518 0.04740 0.05002 0.05189 Eigenvalues --- 0.05851 0.06662 0.06843 0.07089 0.07294 Eigenvalues --- 0.08353 0.09826 0.10037 0.10467 0.10748 Eigenvalues --- 0.12014 0.14765 0.15283 0.17560 0.20737 Eigenvalues --- 0.22161 0.28859 0.28975 0.30561 0.32340 Eigenvalues --- 0.32940 0.36778 0.37977 0.40046 0.40063 Eigenvalues --- 0.40164 0.40437 0.40726 0.41105 0.41235 Eigenvalues --- 0.42999 0.44517 0.45741 0.50586 0.53669 Eigenvalues --- 0.64782 0.94489 0.955371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D55 D20 1 0.63330 0.55476 0.14144 0.10371 0.10316 D83 D41 D44 D54 D53 1 -0.10196 -0.10082 0.09757 0.09607 0.09263 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04600 -0.00804 -0.01320 -0.04581 2 R2 -0.00747 0.00196 0.00239 -0.00115 3 R3 0.02763 0.00239 0.00609 0.00404 4 R4 0.03131 0.00414 0.00674 0.00504 5 R5 -0.00046 -0.08077 -0.00568 0.00712 6 R6 0.02464 -0.00455 0.00250 0.01078 7 R7 -0.55821 0.63330 0.00198 0.01162 8 R8 -0.00887 0.05140 0.00327 0.01507 9 R9 0.01705 0.00363 -0.00006 0.01815 10 R10 0.09439 -0.05345 0.00150 0.02063 11 R11 0.01732 0.00390 0.00197 0.02399 12 R12 -0.08599 -0.02244 0.00185 0.02726 13 R13 0.01756 0.00358 -0.00109 0.03248 14 R14 0.00048 0.55476 0.00491 0.03314 15 R15 0.03174 0.00194 -0.00241 0.03345 16 R16 0.03121 0.00399 0.00211 0.03580 17 R17 -0.00174 -0.01421 0.00293 0.03640 18 R18 -0.01702 0.00787 -0.00327 0.03821 19 R19 -0.02208 0.00333 0.00374 0.03941 20 R20 0.08561 -0.07771 0.00609 0.04028 21 R21 0.01990 -0.00530 -0.00314 0.04306 22 R22 -0.04627 -0.00281 -0.00526 0.04518 23 R23 0.00905 -0.00589 -0.00289 0.04740 24 R24 -0.01668 0.01021 -0.00160 0.05002 25 R25 -0.02263 0.00281 0.01282 0.05189 26 A1 0.05122 0.02707 -0.00028 0.05851 27 A2 -0.03277 -0.00299 -0.00285 0.06662 28 A3 0.00592 -0.01166 -0.00026 0.06843 29 A4 0.00036 0.00035 0.00093 0.07089 30 A5 -0.02349 -0.01313 -0.01063 0.07294 31 A6 -0.00245 -0.00112 0.00440 0.08353 32 A7 0.04196 0.04534 0.01133 0.09826 33 A8 -0.00981 0.00709 -0.00162 0.10037 34 A9 -0.04161 -0.03994 0.00074 0.10467 35 A10 0.03837 0.03827 0.00174 0.10748 36 A11 -0.01285 -0.03785 -0.00053 0.12014 37 A12 -0.03198 -0.03216 -0.00370 0.14765 38 A13 -0.03423 -0.00213 0.00519 0.15283 39 A14 0.01848 0.02206 0.00206 0.17560 40 A15 0.01412 -0.02066 -0.00046 0.20737 41 A16 0.06426 0.02484 0.00125 0.22161 42 A17 -0.03526 -0.02765 -0.00476 0.28859 43 A18 -0.03135 0.00211 -0.00001 0.28975 44 A19 0.01927 0.03006 -0.00332 0.30561 45 A20 0.00776 -0.02255 -0.00192 0.32340 46 A21 -0.10646 -0.04023 -0.00068 0.32940 47 A22 0.03694 0.02297 -0.00640 0.36778 48 A23 -0.07632 -0.02037 0.00058 0.37977 49 A24 -0.01646 -0.03195 0.00027 0.40046 50 A25 -0.00827 -0.00805 0.00143 0.40063 51 A26 -0.00109 0.01482 0.00050 0.40164 52 A27 0.01813 -0.01192 0.00125 0.40437 53 A28 0.02750 0.00885 0.00192 0.40726 54 A29 -0.02242 -0.00462 0.00031 0.41105 55 A30 -0.01482 0.00132 0.00040 0.41235 56 A31 -0.00318 -0.00834 -0.00019 0.42999 57 A32 0.04351 0.00438 0.00022 0.44517 58 A33 -0.04004 0.00452 0.00123 0.45741 59 A34 0.01657 -0.04035 -0.01137 0.50586 60 A35 0.08545 -0.05119 0.00105 0.53669 61 A36 -0.13145 -0.01453 0.00826 0.64782 62 A37 -0.03828 0.02003 -0.00150 0.94489 63 A38 0.01116 0.01701 -0.00542 0.95537 64 A39 0.05760 0.04861 0.000001000.00000 65 A40 -0.03353 -0.03326 0.000001000.00000 66 A41 -0.00562 0.01373 0.000001000.00000 67 A42 -0.09616 -0.06112 0.000001000.00000 68 A43 0.01905 0.01573 0.000001000.00000 69 A44 0.00387 0.00203 0.000001000.00000 70 A45 0.05682 0.03047 0.000001000.00000 71 A46 -0.01909 -0.00913 0.000001000.00000 72 A47 0.06590 0.00510 0.000001000.00000 73 A48 -0.04818 0.00252 0.000001000.00000 74 A49 0.04069 -0.01146 0.000001000.00000 75 D1 -0.06328 -0.06976 0.000001000.00000 76 D2 0.02296 0.03510 0.000001000.00000 77 D3 -0.04432 -0.02397 0.000001000.00000 78 D4 -0.04855 -0.05166 0.000001000.00000 79 D5 0.03769 0.05320 0.000001000.00000 80 D6 -0.02959 -0.00587 0.000001000.00000 81 D7 -0.06626 -0.06200 0.000001000.00000 82 D8 0.01997 0.04286 0.000001000.00000 83 D9 -0.04730 -0.01621 0.000001000.00000 84 D10 -0.02905 -0.00600 0.000001000.00000 85 D11 -0.00018 0.01043 0.000001000.00000 86 D12 -0.00792 0.01350 0.000001000.00000 87 D13 -0.02356 -0.02150 0.000001000.00000 88 D14 0.00531 -0.00506 0.000001000.00000 89 D15 -0.00243 -0.00200 0.000001000.00000 90 D16 -0.00626 -0.01223 0.000001000.00000 91 D17 0.02261 0.00420 0.000001000.00000 92 D18 0.01487 0.00727 0.000001000.00000 93 D19 0.13481 0.09141 0.000001000.00000 94 D20 0.15876 0.10316 0.000001000.00000 95 D21 0.07559 0.00532 0.000001000.00000 96 D22 0.09953 0.01707 0.000001000.00000 97 D23 0.10052 0.04626 0.000001000.00000 98 D24 0.12446 0.05802 0.000001000.00000 99 D25 -0.06175 0.05724 0.000001000.00000 100 D26 -0.05997 0.07695 0.000001000.00000 101 D27 -0.08765 0.05710 0.000001000.00000 102 D28 -0.08181 0.04409 0.000001000.00000 103 D29 -0.08003 0.06380 0.000001000.00000 104 D30 -0.10771 0.04396 0.000001000.00000 105 D31 -0.10254 0.03572 0.000001000.00000 106 D32 -0.10077 0.05543 0.000001000.00000 107 D33 -0.12844 0.03558 0.000001000.00000 108 D34 -0.02232 -0.00571 0.000001000.00000 109 D35 0.00518 0.00172 0.000001000.00000 110 D36 -0.04594 -0.01548 0.000001000.00000 111 D37 -0.01844 -0.00805 0.000001000.00000 112 D38 -0.10059 -0.09148 0.000001000.00000 113 D39 0.13858 0.02355 0.000001000.00000 114 D40 0.05359 -0.04186 0.000001000.00000 115 D41 -0.12863 -0.10082 0.000001000.00000 116 D42 0.11054 0.01420 0.000001000.00000 117 D43 0.02556 -0.05120 0.000001000.00000 118 D44 0.13972 0.09757 0.000001000.00000 119 D45 0.12711 0.07782 0.000001000.00000 120 D46 0.14153 0.07386 0.000001000.00000 121 D47 -0.07861 -0.00145 0.000001000.00000 122 D48 -0.09122 -0.02120 0.000001000.00000 123 D49 -0.07681 -0.02515 0.000001000.00000 124 D50 -0.02970 0.03948 0.000001000.00000 125 D51 -0.04231 0.01973 0.000001000.00000 126 D52 -0.02790 0.01577 0.000001000.00000 127 D53 -0.09533 0.09263 0.000001000.00000 128 D54 -0.09018 0.09607 0.000001000.00000 129 D55 -0.07958 0.10371 0.000001000.00000 130 D56 -0.11485 0.06280 0.000001000.00000 131 D57 -0.10970 0.06624 0.000001000.00000 132 D58 -0.09910 0.07387 0.000001000.00000 133 D59 -0.12197 0.05321 0.000001000.00000 134 D60 -0.11682 0.05665 0.000001000.00000 135 D61 -0.10622 0.06428 0.000001000.00000 136 D62 -0.01463 0.01028 0.000001000.00000 137 D63 0.07232 -0.05571 0.000001000.00000 138 D64 0.12630 0.04517 0.000001000.00000 139 D65 -0.00723 0.02725 0.000001000.00000 140 D66 0.07972 -0.03873 0.000001000.00000 141 D67 0.13370 0.06214 0.000001000.00000 142 D68 -0.06653 0.03969 0.000001000.00000 143 D69 -0.07483 0.02547 0.000001000.00000 144 D70 -0.00066 -0.01930 0.000001000.00000 145 D71 -0.01506 -0.01365 0.000001000.00000 146 D72 0.14445 0.08178 0.000001000.00000 147 D73 -0.03699 0.04036 0.000001000.00000 148 D74 -0.05139 0.04601 0.000001000.00000 149 D75 0.10812 0.14144 0.000001000.00000 150 D76 -0.06477 -0.04329 0.000001000.00000 151 D77 -0.07917 -0.03764 0.000001000.00000 152 D78 0.08034 0.05779 0.000001000.00000 153 D79 -0.02176 -0.05103 0.000001000.00000 154 D80 0.01530 -0.01282 0.000001000.00000 155 D81 0.01008 -0.02625 0.000001000.00000 156 D82 0.04713 0.01196 0.000001000.00000 157 D83 -0.11485 -0.10196 0.000001000.00000 158 D84 -0.07779 -0.06375 0.000001000.00000 159 D85 0.03336 -0.00542 0.000001000.00000 160 D86 0.00845 -0.03484 0.000001000.00000 RFO step: Lambda0=3.531798193D-03 Lambda=-1.57285346D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.634 Iteration 1 RMS(Cart)= 0.05275262 RMS(Int)= 0.00237073 Iteration 2 RMS(Cart)= 0.00340847 RMS(Int)= 0.00087320 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00087320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84130 0.00399 0.00000 0.00915 0.00955 2.85086 R2 2.88335 0.00075 0.00000 -0.00574 -0.00476 2.87859 R3 2.10603 0.00232 0.00000 0.00670 0.00670 2.11273 R4 2.11722 0.00279 0.00000 0.00537 0.00537 2.12259 R5 2.68838 0.00520 0.00000 -0.00275 -0.00329 2.68509 R6 2.09693 0.00244 0.00000 0.00848 0.00848 2.10542 R7 3.48139 -0.01462 0.00000 -0.09451 -0.09458 3.38682 R8 2.65344 -0.00224 0.00000 0.00567 0.00615 2.65958 R9 2.07386 0.00136 0.00000 0.00335 0.00335 2.07721 R10 2.59403 0.00892 0.00000 -0.00763 -0.00662 2.58740 R11 2.07468 0.00135 0.00000 0.00480 0.00480 2.07948 R12 2.81484 -0.00004 0.00000 -0.00943 -0.00875 2.80609 R13 2.07540 0.00257 0.00000 0.00385 0.00385 2.07925 R14 5.15810 -0.01325 0.00000 0.22179 0.22078 5.37888 R15 2.11851 0.00229 0.00000 0.00589 0.00589 2.12440 R16 2.11690 0.00222 0.00000 0.00717 0.00717 2.12407 R17 2.86754 -0.00229 0.00000 0.00630 0.00653 2.87407 R18 2.63725 -0.00049 0.00000 -0.00759 -0.00746 2.62979 R19 2.31090 -0.00424 0.00000 -0.00083 -0.00083 2.31007 R20 2.67107 0.01010 0.00000 0.00660 0.00561 2.67668 R21 2.08251 0.00278 0.00000 0.00978 0.00978 2.09230 R22 2.78592 -0.00156 0.00000 -0.01877 -0.01895 2.76697 R23 2.04953 0.00222 0.00000 -0.00108 -0.00108 2.04845 R24 2.69803 -0.00148 0.00000 0.00272 0.00256 2.70059 R25 2.30921 -0.00428 0.00000 -0.00006 -0.00006 2.30915 A1 1.91864 0.00060 0.00000 0.01798 0.01755 1.93620 A2 1.95845 -0.00056 0.00000 -0.01415 -0.01403 1.94443 A3 1.86477 0.00074 0.00000 0.00644 0.00646 1.87123 A4 1.93005 0.00043 0.00000 -0.00087 -0.00043 1.92962 A5 1.90445 -0.00082 0.00000 -0.00154 -0.00184 1.90262 A6 1.88538 -0.00042 0.00000 -0.00791 -0.00797 1.87741 A7 1.94704 0.00242 0.00000 0.01595 0.01443 1.96146 A8 2.01103 0.00112 0.00000 -0.01648 -0.01596 1.99507 A9 1.80092 -0.00417 0.00000 0.01408 0.01467 1.81559 A10 1.97018 0.00103 0.00000 0.01606 0.01655 1.98674 A11 1.91878 -0.00055 0.00000 -0.01682 -0.01644 1.90234 A12 1.80001 -0.00078 0.00000 -0.01703 -0.01744 1.78257 A13 2.06474 -0.00052 0.00000 0.00441 0.00320 2.06794 A14 2.11197 -0.00020 0.00000 -0.00244 -0.00202 2.10994 A15 2.10395 0.00066 0.00000 -0.00410 -0.00372 2.10023 A16 2.04211 0.00123 0.00000 0.02630 0.02676 2.06887 A17 2.10649 -0.00052 0.00000 -0.01582 -0.01601 2.09048 A18 2.13004 -0.00074 0.00000 -0.01103 -0.01132 2.11872 A19 2.11304 0.00098 0.00000 0.02230 0.01654 2.12958 A20 2.12437 0.00054 0.00000 0.00287 0.00047 2.12484 A21 1.49643 -0.00292 0.00000 -0.07026 -0.06883 1.42760 A22 2.00129 0.00032 0.00000 0.01573 0.01432 2.01560 A23 1.63658 -0.00175 0.00000 -0.06222 -0.06152 1.57506 A24 1.86547 -0.00093 0.00000 0.00694 0.00677 1.87224 A25 1.97148 0.00086 0.00000 0.00590 0.00551 1.97699 A26 1.92669 -0.00014 0.00000 -0.00019 -0.00021 1.92648 A27 1.89861 0.00012 0.00000 0.00250 0.00269 1.90130 A28 1.88127 0.00054 0.00000 0.00844 0.00852 1.88980 A29 1.90415 -0.00111 0.00000 -0.00941 -0.00929 1.89486 A30 1.87939 -0.00033 0.00000 -0.00808 -0.00811 1.87128 A31 1.90816 -0.00144 0.00000 0.00240 0.00225 1.91041 A32 2.31405 0.00340 0.00000 0.00146 0.00153 2.31559 A33 2.06029 -0.00198 0.00000 -0.00359 -0.00353 2.05675 A34 1.75507 -0.00082 0.00000 0.02104 0.02220 1.77727 A35 1.99933 -0.00037 0.00000 0.02586 0.02474 2.02406 A36 1.76460 -0.00122 0.00000 -0.02196 -0.02193 1.74267 A37 1.84020 -0.00063 0.00000 -0.01013 -0.01051 1.82970 A38 2.03861 0.00134 0.00000 -0.00536 -0.00550 2.03311 A39 2.04869 0.00135 0.00000 -0.00310 -0.00286 2.04584 A40 1.56406 0.00117 0.00000 -0.00301 -0.00426 1.55981 A41 2.24103 -0.00030 0.00000 -0.00409 -0.00386 2.23717 A42 1.47500 -0.00381 0.00000 -0.10057 -0.09891 1.37609 A43 1.86394 -0.00059 0.00000 0.01564 0.01582 1.87976 A44 2.20570 0.00081 0.00000 0.01391 0.00936 2.21507 A45 2.06420 0.00176 0.00000 0.03786 0.03446 2.09866 A46 1.89634 -0.00139 0.00000 0.00022 -0.00043 1.89590 A47 2.36808 0.00363 0.00000 0.01290 0.01324 2.38131 A48 2.01771 -0.00225 0.00000 -0.01323 -0.01293 2.00478 A49 1.86407 0.00449 0.00000 0.00872 0.00787 1.87194 D1 0.99768 -0.00312 0.00000 -0.04509 -0.04525 0.95243 D2 -3.00941 0.00170 0.00000 -0.02192 -0.02237 -3.03178 D3 -1.06142 -0.00123 0.00000 -0.04095 -0.04139 -1.10281 D4 -3.12995 -0.00252 0.00000 -0.04307 -0.04303 3.11020 D5 -0.85385 0.00230 0.00000 -0.01990 -0.02015 -0.87400 D6 1.09414 -0.00064 0.00000 -0.03894 -0.03917 1.05497 D7 -1.06667 -0.00289 0.00000 -0.05664 -0.05655 -1.12322 D8 1.20943 0.00193 0.00000 -0.03347 -0.03368 1.17576 D9 -3.12576 -0.00100 0.00000 -0.05250 -0.05270 3.10473 D10 -0.48034 0.00011 0.00000 -0.02846 -0.02830 -0.50864 D11 1.62732 0.00128 0.00000 -0.01372 -0.01365 1.61367 D12 -2.59729 0.00087 0.00000 -0.02215 -0.02202 -2.61930 D13 -2.65241 0.00011 0.00000 -0.02246 -0.02246 -2.67487 D14 -0.54476 0.00128 0.00000 -0.00773 -0.00781 -0.55257 D15 1.51382 0.00087 0.00000 -0.01615 -0.01618 1.49765 D16 1.55933 0.00086 0.00000 -0.01129 -0.01133 1.54800 D17 -2.61620 0.00204 0.00000 0.00344 0.00332 -2.61287 D18 -0.55762 0.00163 0.00000 -0.00498 -0.00505 -0.56266 D19 -0.77609 0.00370 0.00000 0.04511 0.04546 -0.73063 D20 2.44143 0.00465 0.00000 0.07728 0.07728 2.51872 D21 -3.07316 -0.00103 0.00000 0.03927 0.03939 -3.03376 D22 0.14437 -0.00007 0.00000 0.07144 0.07122 0.21559 D23 1.21080 -0.00032 0.00000 0.06141 0.06168 1.27248 D24 -1.85486 0.00063 0.00000 0.09358 0.09350 -1.76136 D25 -2.61119 -0.00294 0.00000 -0.03689 -0.03732 -2.64851 D26 1.70836 -0.00160 0.00000 -0.04721 -0.04835 1.66001 D27 -0.51213 -0.00218 0.00000 -0.04281 -0.04329 -0.55542 D28 1.59322 -0.00322 0.00000 -0.05522 -0.05421 1.53900 D29 -0.37041 -0.00188 0.00000 -0.06554 -0.06524 -0.43566 D30 -2.59091 -0.00246 0.00000 -0.06114 -0.06018 -2.65109 D31 -0.51205 -0.00372 0.00000 -0.05630 -0.05620 -0.56825 D32 -2.47568 -0.00237 0.00000 -0.06662 -0.06723 -2.54291 D33 1.58701 -0.00296 0.00000 -0.06222 -0.06217 1.52484 D34 -0.01406 0.00072 0.00000 0.04169 0.04120 0.02714 D35 -3.05537 0.00109 0.00000 0.04842 0.04783 -3.00754 D36 3.05196 -0.00027 0.00000 0.00974 0.00963 3.06159 D37 0.01066 0.00010 0.00000 0.01647 0.01626 0.02692 D38 0.57347 -0.00504 0.00000 -0.12325 -0.12396 0.44951 D39 -2.90103 0.00168 0.00000 0.02820 0.02744 -2.87359 D40 -1.02941 -0.00119 0.00000 -0.00711 -0.00671 -1.03612 D41 -2.66987 -0.00540 0.00000 -0.13034 -0.13094 -2.80081 D42 0.13882 0.00131 0.00000 0.02112 0.02046 0.15928 D43 2.01045 -0.00155 0.00000 -0.01420 -0.01370 1.99675 D44 -0.28815 0.00500 0.00000 0.11477 0.11522 -0.17293 D45 -2.42146 0.00425 0.00000 0.10527 0.10578 -2.31568 D46 1.82566 0.00493 0.00000 0.11523 0.11571 1.94137 D47 -3.11886 -0.00130 0.00000 -0.02421 -0.02478 3.13955 D48 1.03101 -0.00204 0.00000 -0.03371 -0.03421 0.99680 D49 -1.00505 -0.00136 0.00000 -0.02375 -0.02429 -1.02934 D50 1.23540 0.00057 0.00000 -0.00380 -0.00394 1.23146 D51 -0.89792 -0.00017 0.00000 -0.01330 -0.01337 -0.91129 D52 -2.93398 0.00051 0.00000 -0.00334 -0.00345 -2.93743 D53 1.48620 -0.00134 0.00000 -0.03667 -0.03558 1.45063 D54 -0.45651 -0.00147 0.00000 -0.05340 -0.05152 -0.50803 D55 -2.58706 -0.00037 0.00000 -0.01425 -0.01310 -2.60015 D56 -0.62409 -0.00231 0.00000 -0.05973 -0.06062 -0.68471 D57 -2.56680 -0.00244 0.00000 -0.07646 -0.07657 -2.64337 D58 1.58584 -0.00134 0.00000 -0.03731 -0.03815 1.54769 D59 -2.66956 -0.00178 0.00000 -0.05482 -0.05487 -2.72444 D60 1.67091 -0.00191 0.00000 -0.07155 -0.07082 1.60009 D61 -0.45964 -0.00081 0.00000 -0.03240 -0.03239 -0.49203 D62 -2.01899 0.00178 0.00000 -0.01979 -0.01910 -2.03809 D63 0.06387 0.00080 0.00000 0.01381 0.01371 0.07757 D64 2.37436 0.00322 0.00000 -0.00448 -0.00435 2.37001 D65 1.08084 0.00103 0.00000 -0.01150 -0.01092 1.06992 D66 -3.11948 0.00005 0.00000 0.02211 0.02189 -3.09760 D67 -0.80900 0.00246 0.00000 0.00382 0.00384 -0.80516 D68 0.12898 -0.00144 0.00000 -0.04384 -0.04351 0.08547 D69 -2.97778 -0.00096 0.00000 -0.05087 -0.05043 -3.02821 D70 -0.58529 -0.00133 0.00000 0.05131 0.05231 -0.53299 D71 1.68892 -0.00134 0.00000 0.04961 0.05043 1.73935 D72 -2.03201 0.00263 0.00000 0.18023 0.18117 -1.85084 D73 -2.49783 0.00018 0.00000 0.02039 0.02053 -2.47731 D74 -0.22362 0.00017 0.00000 0.01869 0.01865 -0.20497 D75 2.33864 0.00413 0.00000 0.14931 0.14939 2.48803 D76 1.48055 -0.00224 0.00000 0.04011 0.04027 1.52082 D77 -2.52842 -0.00226 0.00000 0.03841 0.03839 -2.49003 D78 0.03384 0.00171 0.00000 0.16903 0.16913 0.20297 D79 2.11786 -0.00074 0.00000 -0.03910 -0.04013 2.07773 D80 -0.96987 -0.00028 0.00000 -0.03577 -0.03640 -1.00627 D81 0.31471 -0.00167 0.00000 -0.04680 -0.04635 0.26836 D82 -2.77302 -0.00121 0.00000 -0.04347 -0.04263 -2.81565 D83 -2.30274 -0.00497 0.00000 -0.15637 -0.15746 -2.46020 D84 0.89272 -0.00451 0.00000 -0.15304 -0.15373 0.73898 D85 -0.27103 0.00127 0.00000 0.05635 0.05594 -0.21509 D86 2.82884 0.00111 0.00000 0.05459 0.05393 2.88277 Item Value Threshold Converged? Maximum Force 0.014623 0.000450 NO RMS Force 0.002835 0.000300 NO Maximum Displacement 0.199471 0.001800 NO RMS Displacement 0.053095 0.001200 NO Predicted change in Energy=-7.635633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.924371 -0.777992 0.436526 2 6 0 -0.463948 -0.874370 1.018917 3 6 0 -1.466154 -0.463061 0.099498 4 6 0 -1.227427 0.679447 -0.686907 5 6 0 -0.027412 1.325371 -0.554846 6 6 0 1.196997 0.624632 -0.091413 7 1 0 1.701698 -1.074336 1.183446 8 1 0 -0.684374 -1.844222 1.521018 9 1 0 -2.446060 -0.960403 0.073010 10 1 0 -2.034246 1.091057 -1.311832 11 1 0 0.127694 2.343502 -0.942135 12 1 0 1.684218 1.253932 0.702556 13 1 0 1.917805 0.557043 -0.951219 14 1 0 0.978394 -1.506902 -0.416359 15 6 0 -1.465395 -0.348833 3.334887 16 6 0 -0.435691 0.267125 2.400318 17 6 0 -0.919794 1.571916 2.136763 18 6 0 -2.296196 1.644387 2.630920 19 8 0 -2.527968 0.534387 3.500679 20 1 0 0.625126 0.172080 2.702833 21 1 0 -0.330609 2.475229 2.027573 22 8 0 -3.266007 2.364843 2.447706 23 8 0 -1.527854 -1.430005 3.901911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508608 0.000000 3 C 2.434621 1.420888 0.000000 4 C 2.831336 2.430449 1.407391 0.000000 5 C 2.512538 2.739736 2.386763 1.369195 0.000000 6 C 1.523286 2.497714 2.883037 2.497089 1.484919 7 H 1.118010 2.181073 3.403511 3.892782 3.430754 8 H 2.213827 1.114140 2.130611 3.396873 3.845404 9 H 3.394882 2.197933 1.099212 2.179827 3.386566 10 H 3.911971 3.429450 2.174825 1.100414 2.157618 11 H 3.504158 3.814507 3.391481 2.161151 1.100291 12 H 2.185602 3.040455 3.638212 3.276937 2.125050 13 H 2.166810 3.406336 3.687248 3.158691 2.128687 14 H 1.123228 2.130837 2.707680 3.117526 3.008753 15 C 3.780959 2.577363 3.237404 4.157982 4.472223 16 C 2.607396 1.792227 2.624652 3.213692 3.165371 17 C 3.437123 2.727946 2.930886 2.977290 2.846382 18 C 4.588609 3.507110 3.396822 3.616815 3.924061 19 O 4.798959 3.521919 3.700051 4.387291 4.829670 20 H 2.475547 2.262015 3.399148 3.896115 3.516868 21 H 3.832735 3.500711 3.693303 3.376021 2.843060 22 O 5.610840 4.515027 4.092749 4.101483 4.536995 23 O 4.295046 3.122864 3.923917 5.059377 5.450331 6 7 8 9 10 6 C 0.000000 7 H 2.183226 0.000000 8 H 3.497818 2.529826 0.000000 9 H 3.976335 4.295340 2.445690 0.000000 10 H 3.485385 4.987245 4.296866 2.509157 0.000000 11 H 2.195826 4.321712 4.925811 4.309352 2.525723 12 H 1.124183 2.377476 3.984805 4.728509 4.232169 13 H 1.124010 2.695347 4.318491 4.732336 4.004237 14 H 2.167213 1.808219 2.575270 3.502147 4.077654 15 C 4.446965 3.896861 2.477156 3.460573 4.897844 16 C 3.000367 2.801557 2.300609 3.311310 4.124840 17 C 3.216041 3.844955 3.479162 3.605719 3.655960 18 C 4.544600 5.046760 4.000031 3.653805 3.989998 19 O 5.175580 5.084056 3.602177 3.740324 4.869693 20 H 2.887845 2.240780 2.678984 4.198890 4.902481 21 H 3.201311 4.176390 4.363417 4.483193 3.996241 22 O 5.421611 6.172876 5.023924 4.167584 4.156188 23 O 5.252902 4.236338 2.559626 3.965364 5.813373 11 12 13 14 15 11 H 0.000000 12 H 2.512954 0.000000 13 H 2.529035 1.809748 0.000000 14 H 3.978158 3.061431 2.329900 0.000000 15 C 5.299011 4.406596 5.535102 4.624400 0.000000 16 C 3.975014 2.889671 4.105581 3.616695 1.520892 17 C 3.342483 2.989806 4.314808 4.427265 2.328617 18 C 4.373868 4.440128 5.636651 5.471697 2.271283 19 O 5.483067 5.107812 6.291645 5.639559 1.391627 20 H 4.271804 2.508623 3.895037 3.559935 2.245244 21 H 3.007750 2.703103 4.196190 4.852182 3.312422 22 O 4.796737 5.365110 6.456992 6.419363 3.375401 23 O 6.359636 5.268472 6.274854 4.993461 1.222436 16 17 18 19 20 16 C 0.000000 17 C 1.416438 0.000000 18 C 2.326264 1.464215 0.000000 19 O 2.379043 2.350097 1.429090 0.000000 20 H 1.107195 2.160267 3.272152 3.272587 0.000000 21 H 2.241809 1.083991 2.217624 3.281051 2.583390 22 O 3.523259 2.496024 1.221948 2.236967 4.473725 23 O 2.515522 3.535111 3.414330 2.240547 2.939351 21 22 23 21 H 0.000000 22 O 2.967366 0.000000 23 O 4.494151 4.420040 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.167866 -1.272346 -0.172604 2 6 0 -0.873020 -1.046298 0.567782 3 6 0 -0.953887 0.040061 1.480037 4 6 0 -1.619745 1.210945 1.072101 5 6 0 -2.188088 1.240110 -0.173223 6 6 0 -2.627520 0.003061 -0.867192 7 1 0 -2.076474 -2.109076 -0.908455 8 1 0 -0.427604 -1.969158 1.005094 9 1 0 -0.422938 0.009875 2.442038 10 1 0 -1.586826 2.108184 1.708331 11 1 0 -2.498957 2.183904 -0.645720 12 1 0 -2.241712 0.034883 -1.922619 13 1 0 -3.750135 0.003632 -0.923184 14 1 0 -2.937759 -1.572512 0.588189 15 6 0 1.609699 -1.120987 -0.120208 16 6 0 0.300204 -0.637325 -0.723870 17 6 0 0.500480 0.743950 -0.965254 18 6 0 1.733210 1.141142 -0.282215 19 8 0 2.463487 -0.037549 0.063735 20 1 0 -0.113852 -1.241663 -1.554059 21 1 0 0.135354 1.316920 -1.809898 22 8 0 2.240883 2.188149 0.090882 23 8 0 2.000643 -2.222958 0.236403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3121776 0.7258655 0.5671911 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 459.8706001967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.010793 -0.003896 -0.001423 Ang= -1.33 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) = -0.231992625058E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -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 0.000157617 0.005203341 -0.000577065 2 6 -0.002156973 0.001483291 0.003098506 3 6 -0.001586759 0.001485621 -0.004384719 4 6 -0.005398633 -0.004197594 0.005629823 5 6 0.005342674 -0.000585029 -0.002447990 6 6 -0.002342398 0.001842542 0.005543876 7 1 0.000032192 0.000552230 0.001095027 8 1 0.003574337 -0.000683571 0.002183074 9 1 -0.001040075 0.000947000 0.001474652 10 1 -0.001126212 0.001451751 0.001564165 11 1 -0.001505559 0.001449744 0.000107946 12 1 0.000942641 -0.000557895 0.000632484 13 1 0.000232557 0.001133871 -0.000606638 14 1 0.001828296 -0.001146981 -0.000003975 15 6 -0.000026731 -0.001928908 -0.001625109 16 6 0.000399236 -0.010463681 -0.001149710 17 6 0.002915132 0.004512498 0.003327249 18 6 -0.002584198 0.002493679 -0.004666949 19 8 -0.001431623 -0.002107884 -0.005525747 20 1 0.000721398 -0.004337425 0.000457646 21 1 0.000849477 -0.000047063 -0.008985779 22 8 0.002091499 0.000707891 0.003981314 23 8 0.000112106 0.002792573 0.000877923 ------------------------------------------------------------------- Cartesian Forces: Max 0.010463681 RMS 0.003002207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008599863 RMS 0.001725958 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04336 0.00055 0.00380 0.00495 0.00713 Eigenvalues --- 0.01081 0.01162 0.01504 0.01809 0.02067 Eigenvalues --- 0.02373 0.02715 0.03207 0.03241 0.03324 Eigenvalues --- 0.03522 0.03567 0.03783 0.03903 0.04013 Eigenvalues --- 0.04276 0.04445 0.04717 0.04928 0.05121 Eigenvalues --- 0.05802 0.06611 0.06827 0.07081 0.07239 Eigenvalues --- 0.08333 0.09509 0.10031 0.10419 0.10699 Eigenvalues --- 0.11975 0.14644 0.15260 0.17336 0.20730 Eigenvalues --- 0.22067 0.28827 0.28939 0.30472 0.32267 Eigenvalues --- 0.32897 0.36735 0.37876 0.40044 0.40054 Eigenvalues --- 0.40162 0.40434 0.40718 0.41100 0.41235 Eigenvalues --- 0.42961 0.44514 0.45653 0.50524 0.53575 Eigenvalues --- 0.64569 0.94488 0.955361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D55 D54 1 0.66008 0.52045 0.12739 0.11138 0.10637 D53 D20 D19 D41 D83 1 0.09861 0.09832 0.09027 -0.08817 -0.08803 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04963 -0.01074 -0.00908 -0.04336 2 R2 -0.00445 0.00040 0.00089 0.00055 3 R3 0.02225 0.00173 0.00633 0.00380 4 R4 0.02467 0.00385 0.00489 0.00495 5 R5 0.00560 -0.07983 -0.00432 0.00713 6 R6 0.02046 -0.00570 0.00181 0.01081 7 R7 -0.54464 0.66008 0.00146 0.01162 8 R8 -0.00880 0.05014 0.00223 0.01504 9 R9 0.01354 0.00352 0.00012 0.01809 10 R10 0.09880 -0.05098 0.00063 0.02067 11 R11 0.01410 0.00347 0.00169 0.02373 12 R12 -0.07527 -0.02128 0.00102 0.02715 13 R13 0.01404 0.00365 0.00162 0.03207 14 R14 -0.04313 0.52045 -0.00244 0.03241 15 R15 0.02511 0.00136 -0.00185 0.03324 16 R16 0.02503 0.00331 0.00248 0.03522 17 R17 0.00225 -0.01850 0.00115 0.03567 18 R18 -0.01223 0.00926 -0.00299 0.03783 19 R19 -0.01667 0.00296 0.00307 0.03903 20 R20 0.08403 -0.07702 0.00282 0.04013 21 R21 0.01724 -0.00668 -0.00109 0.04276 22 R22 -0.04103 0.00033 -0.00281 0.04445 23 R23 0.00648 -0.00516 0.00125 0.04717 24 R24 -0.01336 0.01008 0.00131 0.04928 25 R25 -0.01689 0.00236 -0.00686 0.05121 26 A1 0.04909 0.02241 -0.00067 0.05802 27 A2 -0.03262 -0.00081 -0.00157 0.06611 28 A3 0.00673 -0.01096 -0.00016 0.06827 29 A4 -0.00030 0.00223 0.00063 0.07081 30 A5 -0.02149 -0.01362 -0.00506 0.07239 31 A6 -0.00297 -0.00084 0.00255 0.08333 32 A7 0.03313 0.04463 0.00639 0.09509 33 A8 -0.01688 0.00960 -0.00089 0.10031 34 A9 -0.02681 -0.04719 0.00062 0.10419 35 A10 0.03894 0.03841 0.00111 0.10699 36 A11 -0.01666 -0.03454 -0.00037 0.11975 37 A12 -0.02594 -0.03253 0.00138 0.14644 38 A13 -0.03608 -0.00451 0.00251 0.15260 39 A14 0.01956 0.02334 0.00058 0.17336 40 A15 0.01422 -0.01948 -0.00007 0.20730 41 A16 0.06338 0.01876 0.00084 0.22067 42 A17 -0.03369 -0.02403 -0.00202 0.28827 43 A18 -0.03150 0.00477 0.00040 0.28939 44 A19 0.00454 0.02397 -0.00253 0.30472 45 A20 -0.00569 -0.02697 -0.00105 0.32267 46 A21 -0.09090 -0.03019 -0.00044 0.32897 47 A22 0.03212 0.01696 -0.00399 0.36735 48 A23 -0.07254 -0.01100 0.00025 0.37876 49 A24 -0.01216 -0.03499 0.00005 0.40044 50 A25 -0.01199 -0.01001 0.00005 0.40054 51 A26 -0.00093 0.01478 -0.00001 0.40162 52 A27 0.01818 -0.01187 0.00014 0.40434 53 A28 0.02666 0.00888 0.00097 0.40718 54 A29 -0.01878 -0.00354 0.00021 0.41100 55 A30 -0.01386 0.00221 -0.00025 0.41235 56 A31 0.00148 -0.01037 -0.00003 0.42961 57 A32 0.03121 0.00664 -0.00055 0.44514 58 A33 -0.03235 0.00410 -0.00096 0.45653 59 A34 0.03443 -0.04990 -0.00676 0.50524 60 A35 0.07126 -0.05703 0.00179 0.53575 61 A36 -0.11682 -0.01243 0.00422 0.64569 62 A37 -0.03980 0.02512 -0.00044 0.94488 63 A38 0.00575 0.02116 -0.00237 0.95536 64 A39 0.04995 0.05239 0.000001000.00000 65 A40 -0.01747 -0.03045 0.000001000.00000 66 A41 -0.02022 0.01523 0.000001000.00000 67 A42 -0.08755 -0.05287 0.000001000.00000 68 A43 0.01867 0.01013 0.000001000.00000 69 A44 -0.00840 -0.00383 0.000001000.00000 70 A45 0.04652 0.02596 0.000001000.00000 71 A46 -0.01438 -0.00851 0.000001000.00000 72 A47 0.05222 0.00409 0.000001000.00000 73 A48 -0.03916 0.00280 0.000001000.00000 74 A49 0.03307 -0.01120 0.000001000.00000 75 D1 -0.05669 -0.06839 0.000001000.00000 76 D2 0.01604 0.04004 0.000001000.00000 77 D3 -0.03739 -0.02136 0.000001000.00000 78 D4 -0.04497 -0.04984 0.000001000.00000 79 D5 0.02776 0.05859 0.000001000.00000 80 D6 -0.02567 -0.00281 0.000001000.00000 81 D7 -0.06253 -0.05790 0.000001000.00000 82 D8 0.01020 0.05052 0.000001000.00000 83 D9 -0.04322 -0.01087 0.000001000.00000 84 D10 -0.03434 -0.00173 0.000001000.00000 85 D11 -0.00891 0.01359 0.000001000.00000 86 D12 -0.01542 0.01776 0.000001000.00000 87 D13 -0.02714 -0.01824 0.000001000.00000 88 D14 -0.00171 -0.00292 0.000001000.00000 89 D15 -0.00822 0.00125 0.000001000.00000 90 D16 -0.01026 -0.01024 0.000001000.00000 91 D17 0.01516 0.00508 0.000001000.00000 92 D18 0.00866 0.00925 0.000001000.00000 93 D19 0.13221 0.09027 0.000001000.00000 94 D20 0.15574 0.09832 0.000001000.00000 95 D21 0.08770 -0.00320 0.000001000.00000 96 D22 0.11123 0.00484 0.000001000.00000 97 D23 0.10811 0.03686 0.000001000.00000 98 D24 0.13164 0.04490 0.000001000.00000 99 D25 -0.08130 0.06111 0.000001000.00000 100 D26 -0.08613 0.08685 0.000001000.00000 101 D27 -0.10400 0.06351 0.000001000.00000 102 D28 -0.09722 0.05157 0.000001000.00000 103 D29 -0.10205 0.07732 0.000001000.00000 104 D30 -0.11992 0.05398 0.000001000.00000 105 D31 -0.12076 0.04025 0.000001000.00000 106 D32 -0.12559 0.06600 0.000001000.00000 107 D33 -0.14346 0.04265 0.000001000.00000 108 D34 -0.03392 -0.01274 0.000001000.00000 109 D35 -0.01315 -0.00784 0.000001000.00000 110 D36 -0.05695 -0.01802 0.000001000.00000 111 D37 -0.03618 -0.01311 0.000001000.00000 112 D38 -0.08790 -0.08136 0.000001000.00000 113 D39 0.12704 0.01571 0.000001000.00000 114 D40 0.05791 -0.04415 0.000001000.00000 115 D41 -0.10902 -0.08817 0.000001000.00000 116 D42 0.10591 0.00890 0.000001000.00000 117 D43 0.03679 -0.05095 0.000001000.00000 118 D44 0.12958 0.08736 0.000001000.00000 119 D45 0.11950 0.06875 0.000001000.00000 120 D46 0.13158 0.06326 0.000001000.00000 121 D47 -0.06928 0.00036 0.000001000.00000 122 D48 -0.07936 -0.01825 0.000001000.00000 123 D49 -0.06727 -0.02374 0.000001000.00000 124 D50 -0.02441 0.04225 0.000001000.00000 125 D51 -0.03449 0.02364 0.000001000.00000 126 D52 -0.02241 0.01815 0.000001000.00000 127 D53 -0.09814 0.09861 0.000001000.00000 128 D54 -0.10156 0.10637 0.000001000.00000 129 D55 -0.08763 0.11138 0.000001000.00000 130 D56 -0.12277 0.06986 0.000001000.00000 131 D57 -0.12619 0.07761 0.000001000.00000 132 D58 -0.11226 0.08262 0.000001000.00000 133 D59 -0.12940 0.06142 0.000001000.00000 134 D60 -0.13282 0.06918 0.000001000.00000 135 D61 -0.11889 0.07418 0.000001000.00000 136 D62 0.00389 0.01670 0.000001000.00000 137 D63 0.08196 -0.05827 0.000001000.00000 138 D64 0.11920 0.05274 0.000001000.00000 139 D65 0.01600 0.03077 0.000001000.00000 140 D66 0.09407 -0.04419 0.000001000.00000 141 D67 0.13131 0.06681 0.000001000.00000 142 D68 -0.08126 0.04751 0.000001000.00000 143 D69 -0.09261 0.03570 0.000001000.00000 144 D70 0.02164 -0.03426 0.000001000.00000 145 D71 -0.00258 -0.02765 0.000001000.00000 146 D72 0.14449 0.05568 0.000001000.00000 147 D73 -0.02893 0.03746 0.000001000.00000 148 D74 -0.05314 0.04406 0.000001000.00000 149 D75 0.09393 0.12739 0.000001000.00000 150 D76 -0.04040 -0.05629 0.000001000.00000 151 D77 -0.06461 -0.04969 0.000001000.00000 152 D78 0.08246 0.03364 0.000001000.00000 153 D79 -0.01245 -0.04500 0.000001000.00000 154 D80 0.02129 -0.00579 0.000001000.00000 155 D81 0.00551 -0.02006 0.000001000.00000 156 D82 0.03925 0.01915 0.000001000.00000 157 D83 -0.11375 -0.08803 0.000001000.00000 158 D84 -0.08001 -0.04883 0.000001000.00000 159 D85 0.04642 -0.01523 0.000001000.00000 160 D86 0.02400 -0.04486 0.000001000.00000 RFO step: Lambda0=1.825690645D-03 Lambda=-9.54386760D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06002152 RMS(Int)= 0.00310331 Iteration 2 RMS(Cart)= 0.00289794 RMS(Int)= 0.00080975 Iteration 3 RMS(Cart)= 0.00001197 RMS(Int)= 0.00080965 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00080965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85086 0.00127 0.00000 -0.00128 -0.00078 2.85008 R2 2.87859 -0.00030 0.00000 -0.00785 -0.00786 2.87073 R3 2.11273 0.00061 0.00000 0.00459 0.00459 2.11732 R4 2.12259 0.00084 0.00000 0.00268 0.00268 2.12528 R5 2.68509 0.00337 0.00000 -0.01601 -0.01560 2.66949 R6 2.10542 0.00087 0.00000 0.00102 0.00102 2.10644 R7 3.38682 -0.00860 0.00000 0.14415 0.14444 3.53126 R8 2.65958 -0.00190 0.00000 0.00072 0.00125 2.66084 R9 2.07721 0.00046 0.00000 0.00318 0.00318 2.08039 R10 2.58740 0.00554 0.00000 0.00117 0.00125 2.58866 R11 2.07948 0.00048 0.00000 0.00349 0.00349 2.08297 R12 2.80609 0.00000 0.00000 -0.00697 -0.00716 2.79893 R13 2.07925 0.00109 0.00000 0.00569 0.00569 2.08494 R14 5.37888 -0.00843 0.00000 0.02262 0.02199 5.40087 R15 2.12440 0.00054 0.00000 0.00318 0.00318 2.12758 R16 2.12407 0.00054 0.00000 0.00368 0.00368 2.12775 R17 2.87407 -0.00158 0.00000 -0.01760 -0.01703 2.85704 R18 2.62979 0.00045 0.00000 0.00059 0.00100 2.63080 R19 2.31007 -0.00207 0.00000 -0.00094 -0.00094 2.30913 R20 2.67668 0.00662 0.00000 0.00023 -0.00034 2.67634 R21 2.09230 0.00119 0.00000 0.00083 0.00083 2.09313 R22 2.76697 -0.00048 0.00000 -0.00823 -0.00881 2.75816 R23 2.04845 0.00133 0.00000 0.00166 0.00166 2.05011 R24 2.70059 -0.00025 0.00000 -0.00498 -0.00530 2.69528 R25 2.30915 -0.00184 0.00000 0.00057 0.00057 2.30972 A1 1.93620 0.00046 0.00000 0.01325 0.01279 1.94898 A2 1.94443 -0.00038 0.00000 -0.01138 -0.01132 1.93310 A3 1.87123 0.00046 0.00000 0.00642 0.00655 1.87778 A4 1.92962 0.00021 0.00000 -0.00526 -0.00494 1.92468 A5 1.90262 -0.00058 0.00000 0.00334 0.00318 1.90580 A6 1.87741 -0.00018 0.00000 -0.00632 -0.00637 1.87104 A7 1.96146 0.00122 0.00000 0.03340 0.03209 1.99355 A8 1.99507 0.00044 0.00000 -0.01086 -0.01269 1.98237 A9 1.81559 -0.00255 0.00000 -0.03762 -0.03692 1.77867 A10 1.98674 0.00056 0.00000 0.04010 0.04001 2.02675 A11 1.90234 0.00021 0.00000 -0.02238 -0.02220 1.88014 A12 1.78257 -0.00040 0.00000 -0.01829 -0.01857 1.76400 A13 2.06794 -0.00004 0.00000 0.00021 -0.00085 2.06709 A14 2.10994 -0.00022 0.00000 -0.00011 -0.00032 2.10962 A15 2.10023 0.00020 0.00000 -0.00563 -0.00588 2.09435 A16 2.06887 0.00017 0.00000 0.01402 0.01306 2.08193 A17 2.09048 0.00001 0.00000 -0.00684 -0.00643 2.08405 A18 2.11872 -0.00017 0.00000 -0.00923 -0.00886 2.10986 A19 2.12958 0.00040 0.00000 0.01995 0.01785 2.14743 A20 2.12484 0.00004 0.00000 -0.01292 -0.01301 2.11183 A21 1.42760 -0.00095 0.00000 -0.01476 -0.01393 1.41367 A22 2.01560 0.00005 0.00000 0.00473 0.00427 2.01987 A23 1.57506 -0.00148 0.00000 -0.04667 -0.04695 1.52811 A24 1.87224 -0.00024 0.00000 -0.00210 -0.00199 1.87025 A25 1.97699 0.00051 0.00000 0.00140 0.00036 1.97735 A26 1.92648 -0.00004 0.00000 -0.00280 -0.00278 1.92370 A27 1.90130 -0.00016 0.00000 0.00404 0.00460 1.90590 A28 1.88980 0.00022 0.00000 0.00759 0.00802 1.89782 A29 1.89486 -0.00043 0.00000 -0.00227 -0.00207 1.89279 A30 1.87128 -0.00014 0.00000 -0.00858 -0.00873 1.86255 A31 1.91041 -0.00080 0.00000 -0.00344 -0.00396 1.90645 A32 2.31559 0.00153 0.00000 0.01082 0.01108 2.32667 A33 2.05675 -0.00075 0.00000 -0.00723 -0.00698 2.04977 A34 1.77727 -0.00019 0.00000 -0.02401 -0.02294 1.75433 A35 2.02406 -0.00067 0.00000 -0.02699 -0.02811 1.99595 A36 1.74267 -0.00062 0.00000 -0.01487 -0.01419 1.72848 A37 1.82970 -0.00025 0.00000 0.01095 0.00962 1.83931 A38 2.03311 0.00063 0.00000 0.01348 0.01249 2.04560 A39 2.04584 0.00092 0.00000 0.03077 0.03079 2.07662 A40 1.55981 0.00096 0.00000 0.04011 0.04011 1.59991 A41 2.23717 -0.00066 0.00000 -0.04457 -0.04385 2.19332 A42 1.37609 -0.00235 0.00000 -0.09776 -0.09796 1.27813 A43 1.87976 -0.00034 0.00000 0.00405 0.00326 1.88303 A44 2.21507 0.00048 0.00000 0.01610 0.01520 2.23027 A45 2.09866 0.00094 0.00000 0.03060 0.02512 2.12378 A46 1.89590 -0.00098 0.00000 0.00843 0.00625 1.90216 A47 2.38131 0.00170 0.00000 0.00081 0.00187 2.38318 A48 2.00478 -0.00072 0.00000 -0.00870 -0.00766 1.99711 A49 1.87194 0.00264 0.00000 0.00991 0.00790 1.87984 D1 0.95243 -0.00184 0.00000 -0.05645 -0.05680 0.89563 D2 -3.03178 0.00058 0.00000 0.02398 0.02344 -3.00834 D3 -1.10281 -0.00117 0.00000 -0.02401 -0.02356 -1.12637 D4 3.11020 -0.00151 0.00000 -0.06184 -0.06215 3.04805 D5 -0.87400 0.00091 0.00000 0.01859 0.01808 -0.85592 D6 1.05497 -0.00084 0.00000 -0.02940 -0.02892 1.02605 D7 -1.12322 -0.00167 0.00000 -0.07190 -0.07217 -1.19538 D8 1.17576 0.00075 0.00000 0.00854 0.00807 1.18383 D9 3.10473 -0.00100 0.00000 -0.03945 -0.03893 3.06580 D10 -0.50864 0.00001 0.00000 -0.00225 -0.00233 -0.51097 D11 1.61367 0.00062 0.00000 0.00650 0.00627 1.61994 D12 -2.61930 0.00033 0.00000 -0.00314 -0.00320 -2.62250 D13 -2.67487 0.00003 0.00000 0.00671 0.00672 -2.66816 D14 -0.55257 0.00064 0.00000 0.01546 0.01532 -0.53725 D15 1.49765 0.00035 0.00000 0.00582 0.00585 1.50350 D16 1.54800 0.00049 0.00000 0.01550 0.01546 1.56346 D17 -2.61287 0.00110 0.00000 0.02425 0.02406 -2.58881 D18 -0.56266 0.00081 0.00000 0.01461 0.01459 -0.54807 D19 -0.73063 0.00193 0.00000 0.05148 0.05193 -0.67870 D20 2.51872 0.00266 0.00000 0.11032 0.11087 2.62958 D21 -3.03376 -0.00041 0.00000 -0.00313 -0.00413 -3.03789 D22 0.21559 0.00031 0.00000 0.05571 0.05481 0.27040 D23 1.27248 -0.00037 0.00000 0.01080 0.01088 1.28336 D24 -1.76136 0.00036 0.00000 0.06964 0.06982 -1.69154 D25 -2.64851 -0.00205 0.00000 -0.07555 -0.07562 -2.72413 D26 1.66001 -0.00134 0.00000 -0.06200 -0.06181 1.59820 D27 -0.55542 -0.00165 0.00000 -0.07390 -0.07394 -0.62936 D28 1.53900 -0.00219 0.00000 -0.08313 -0.08315 1.45586 D29 -0.43566 -0.00148 0.00000 -0.06957 -0.06934 -0.50500 D30 -2.65109 -0.00179 0.00000 -0.08147 -0.08147 -2.73256 D31 -0.56825 -0.00271 0.00000 -0.10945 -0.10948 -0.67773 D32 -2.54291 -0.00201 0.00000 -0.09590 -0.09567 -2.63859 D33 1.52484 -0.00231 0.00000 -0.10780 -0.10780 1.41704 D34 0.02714 0.00066 0.00000 0.02755 0.02740 0.05454 D35 -3.00754 0.00063 0.00000 0.04945 0.04927 -2.95827 D36 3.06159 -0.00009 0.00000 -0.03060 -0.03065 3.03094 D37 0.02692 -0.00012 0.00000 -0.00870 -0.00878 0.01813 D38 0.44951 -0.00319 0.00000 -0.10405 -0.10443 0.34507 D39 -2.87359 0.00011 0.00000 -0.02322 -0.02377 -2.89736 D40 -1.03612 -0.00074 0.00000 -0.03483 -0.03441 -1.07052 D41 -2.80081 -0.00315 0.00000 -0.12613 -0.12645 -2.92726 D42 0.15928 0.00015 0.00000 -0.04531 -0.04579 0.11349 D43 1.99675 -0.00070 0.00000 -0.05692 -0.05642 1.94033 D44 -0.17293 0.00280 0.00000 0.08909 0.08924 -0.08369 D45 -2.31568 0.00235 0.00000 0.08624 0.08671 -2.22897 D46 1.94137 0.00263 0.00000 0.09353 0.09385 2.03522 D47 3.13955 -0.00031 0.00000 0.01486 0.01428 -3.12935 D48 0.99680 -0.00075 0.00000 0.01201 0.01176 1.00856 D49 -1.02934 -0.00047 0.00000 0.01930 0.01890 -1.01044 D50 1.23146 0.00070 0.00000 0.04006 0.03935 1.27081 D51 -0.91129 0.00025 0.00000 0.03721 0.03682 -0.87447 D52 -2.93743 0.00053 0.00000 0.04449 0.04396 -2.89347 D53 1.45063 -0.00095 0.00000 -0.02515 -0.02614 1.42448 D54 -0.50803 -0.00112 0.00000 -0.05056 -0.04890 -0.55693 D55 -2.60015 -0.00032 0.00000 -0.00251 -0.00439 -2.60454 D56 -0.68471 -0.00169 0.00000 -0.05449 -0.05511 -0.73982 D57 -2.64337 -0.00186 0.00000 -0.07990 -0.07787 -2.72124 D58 1.54769 -0.00105 0.00000 -0.03185 -0.03336 1.51434 D59 -2.72444 -0.00118 0.00000 -0.04279 -0.04354 -2.76798 D60 1.60009 -0.00135 0.00000 -0.06820 -0.06629 1.53379 D61 -0.49203 -0.00054 0.00000 -0.02015 -0.02178 -0.51382 D62 -2.03809 0.00145 0.00000 0.04064 0.04127 -1.99682 D63 0.07757 0.00052 0.00000 0.00461 0.00411 0.08168 D64 2.37001 0.00205 0.00000 0.06722 0.06698 2.43699 D65 1.06992 0.00094 0.00000 0.04628 0.04705 1.11697 D66 -3.09760 0.00001 0.00000 0.01025 0.00989 -3.08771 D67 -0.80516 0.00154 0.00000 0.07286 0.07277 -0.73240 D68 0.08547 -0.00111 0.00000 -0.06927 -0.06882 0.01665 D69 -3.02821 -0.00074 0.00000 -0.07434 -0.07395 -3.10216 D70 -0.53299 -0.00011 0.00000 0.05615 0.05574 -0.47724 D71 1.73935 -0.00051 0.00000 0.02543 0.02597 1.76532 D72 -1.85084 0.00222 0.00000 0.15214 0.15251 -1.69832 D73 -2.47731 0.00060 0.00000 0.09116 0.09045 -2.38685 D74 -0.20497 0.00019 0.00000 0.06044 0.06068 -0.14429 D75 2.48803 0.00293 0.00000 0.18715 0.18722 2.67525 D76 1.52082 -0.00078 0.00000 0.03812 0.03708 1.55790 D77 -2.49003 -0.00118 0.00000 0.00740 0.00731 -2.48272 D78 0.20297 0.00155 0.00000 0.13410 0.13385 0.33682 D79 2.07773 -0.00054 0.00000 -0.07159 -0.07263 2.00510 D80 -1.00627 -0.00058 0.00000 -0.08438 -0.08485 -1.09112 D81 0.26836 -0.00122 0.00000 -0.10714 -0.10675 0.16161 D82 -2.81565 -0.00126 0.00000 -0.11993 -0.11896 -2.93461 D83 -2.46020 -0.00363 0.00000 -0.21999 -0.22142 -2.68162 D84 0.73898 -0.00366 0.00000 -0.23278 -0.23363 0.50535 D85 -0.21509 0.00110 0.00000 0.10732 0.10726 -0.10782 D86 2.88277 0.00122 0.00000 0.11724 0.11673 2.99950 Item Value Threshold Converged? Maximum Force 0.008600 0.000450 NO RMS Force 0.001726 0.000300 NO Maximum Displacement 0.220925 0.001800 NO RMS Displacement 0.060659 0.001200 NO Predicted change in Energy=-6.151600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.947277 -0.756025 0.433800 2 6 0 -0.446317 -0.923669 0.985570 3 6 0 -1.471134 -0.501954 0.109532 4 6 0 -1.261240 0.659750 -0.657934 5 6 0 -0.054985 1.304443 -0.581569 6 6 0 1.179118 0.652489 -0.085894 7 1 0 1.714723 -1.015541 1.207791 8 1 0 -0.608931 -1.900701 1.496914 9 1 0 -2.467177 -0.969964 0.138523 10 1 0 -2.105152 1.102120 -1.212098 11 1 0 0.069697 2.325724 -0.979955 12 1 0 1.628935 1.295897 0.721114 13 1 0 1.926659 0.618395 -0.927204 14 1 0 1.067948 -1.486906 -0.412417 15 6 0 -1.516089 -0.361954 3.298352 16 6 0 -0.427163 0.245377 2.443262 17 6 0 -0.870599 1.557146 2.145919 18 6 0 -2.247254 1.682043 2.614453 19 8 0 -2.580326 0.531043 3.388112 20 1 0 0.619300 0.094538 2.773447 21 1 0 -0.264918 2.427962 1.918383 22 8 0 -3.161562 2.481751 2.478805 23 8 0 -1.633643 -1.437136 3.866943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508197 0.000000 3 C 2.453246 1.412635 0.000000 4 C 2.841452 2.423309 1.408055 0.000000 5 C 2.506198 2.752009 2.397117 1.369858 0.000000 6 C 1.519125 2.504865 2.897372 2.506517 1.481131 7 H 1.120439 2.174377 3.408758 3.891515 3.422865 8 H 2.205058 1.114678 2.150515 3.409515 3.860038 9 H 3.433869 2.191691 1.100897 2.178209 3.392658 10 H 3.934337 3.418377 2.172956 1.102259 2.154457 11 H 3.502289 3.832508 3.399546 2.156516 1.103301 12 H 2.181190 3.050095 3.635483 3.264900 2.129001 13 H 2.168075 3.415799 3.724917 3.199519 2.125333 14 H 1.124647 2.136493 2.772995 3.177031 3.013506 15 C 3.798568 2.609386 3.192208 4.094024 4.468276 16 C 2.632457 1.868663 2.663583 3.238025 3.226412 17 C 3.403936 2.771438 2.957602 2.969766 2.858019 18 C 4.572138 3.561793 3.412745 3.567327 3.893993 19 O 4.777916 3.527377 3.611990 4.257587 4.768003 20 H 2.510971 2.317064 3.438337 3.953514 3.629692 21 H 3.716339 3.483745 3.648467 3.279732 2.748841 22 O 5.616743 4.604259 4.168153 4.095125 4.516942 23 O 4.348739 3.158433 3.875450 5.001013 5.458724 6 7 8 9 10 6 C 0.000000 7 H 2.177801 0.000000 8 H 3.495880 2.503291 0.000000 9 H 3.997272 4.316677 2.482857 0.000000 10 H 3.500990 4.993175 4.312118 2.499754 0.000000 11 H 2.197698 4.319305 4.945512 4.306772 2.506206 12 H 1.125865 2.363675 3.978461 4.717168 4.209307 13 H 1.125959 2.696826 4.318728 4.792124 4.070708 14 H 2.167022 1.807090 2.574625 3.614951 4.172662 15 C 4.443687 3.903302 2.536899 3.355408 4.778563 16 C 3.023658 2.775604 2.352502 3.309158 4.112336 17 C 3.162394 3.765992 3.527943 3.600692 3.606583 18 C 4.482397 4.995289 4.095003 3.634795 3.872853 19 O 5.120243 5.058969 3.657377 3.581292 4.659812 20 H 2.966570 2.209866 2.668157 4.195513 4.931778 21 H 3.042149 4.035050 4.362718 4.423092 3.865777 22 O 5.363337 6.133897 5.165842 4.227697 4.079478 23 O 5.282336 4.296555 2.623350 3.848915 5.697964 11 12 13 14 15 11 H 0.000000 12 H 2.526936 0.000000 13 H 2.523106 1.806821 0.000000 14 H 3.981803 3.056729 2.331241 0.000000 15 C 5.295493 4.391105 5.537953 4.659675 0.000000 16 C 4.036475 2.880438 4.127913 3.659380 1.511882 17 C 3.353500 2.888943 4.260281 4.423720 2.329743 18 C 4.324623 4.331129 5.576400 5.494974 2.276014 19 O 5.415119 5.041404 6.240393 5.641457 1.392157 20 H 4.400942 2.583544 3.959601 3.584966 2.245839 21 H 2.919381 2.510319 4.021804 4.747141 3.354604 22 O 4.735864 5.238759 6.400234 6.480598 3.386133 23 O 6.368117 5.292459 6.315442 5.061026 1.221938 16 17 18 19 20 16 C 0.000000 17 C 1.416258 0.000000 18 C 2.325090 1.459555 0.000000 19 O 2.368640 2.349276 1.426283 0.000000 20 H 1.107637 2.180095 3.280637 3.287241 0.000000 21 H 2.250666 1.084870 2.229477 3.334594 2.637772 22 O 3.532644 2.492834 1.222250 2.229335 4.481129 23 O 2.512630 3.536932 3.416800 2.235893 2.935559 21 22 23 21 H 0.000000 22 O 2.950850 0.000000 23 O 4.539744 4.429350 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.191872 -1.233353 -0.255596 2 6 0 -0.919666 -1.105276 0.544247 3 6 0 -0.936142 -0.061698 1.496199 4 6 0 -1.555324 1.153959 1.147758 5 6 0 -2.174876 1.265821 -0.068857 6 6 0 -2.606882 0.094491 -0.865792 7 1 0 -2.081758 -2.010556 -1.055105 8 1 0 -0.512521 -2.082233 0.893952 9 1 0 -0.346312 -0.133144 2.423005 10 1 0 -1.428814 2.032575 1.801214 11 1 0 -2.466016 2.251616 -0.469755 12 1 0 -2.189596 0.191646 -1.906948 13 1 0 -3.728324 0.123241 -0.962363 14 1 0 -2.998638 -1.587274 0.443474 15 6 0 1.602717 -1.120025 -0.123781 16 6 0 0.322033 -0.651132 -0.776297 17 6 0 0.486738 0.742275 -0.968846 18 6 0 1.711270 1.147617 -0.285822 19 8 0 2.411984 -0.018794 0.141694 20 1 0 -0.076503 -1.264451 -1.608084 21 1 0 0.019617 1.369149 -1.721022 22 8 0 2.242971 2.201396 0.031570 23 8 0 2.017656 -2.218434 0.214530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2981670 0.7299891 0.5711853 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 459.8570891640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.014539 -0.001908 0.002139 Ang= -1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.301074040194E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001291846 0.002770063 0.002417283 2 6 -0.001041824 -0.008746914 -0.013179859 3 6 0.002800646 -0.004694617 0.009156897 4 6 0.003032157 0.006570174 0.000748216 5 6 -0.004328048 0.000181225 -0.001721964 6 6 0.000166158 0.001727969 0.001651834 7 1 -0.000140742 0.000425636 0.000067265 8 1 0.000920063 0.003120213 0.002176202 9 1 0.000289177 0.000232919 0.000400709 10 1 0.000295564 -0.000174714 0.000404218 11 1 -0.000758667 -0.000853410 -0.000235669 12 1 -0.000290759 -0.000336915 0.000086307 13 1 -0.000175091 0.000396068 0.000238333 14 1 0.000530016 -0.000407446 0.000506969 15 6 -0.001604769 -0.002784415 -0.002441633 16 6 -0.001075815 0.011958468 0.006696291 17 6 0.010604710 -0.006796917 0.006850929 18 6 -0.007798124 0.001181371 -0.004895678 19 8 -0.001391427 0.000111493 -0.001488381 20 1 -0.001602281 -0.004934903 -0.004192533 21 1 -0.000007879 -0.001337339 -0.006244927 22 8 0.002169689 0.000925876 0.002489102 23 8 0.000699091 0.001466114 0.000510090 ------------------------------------------------------------------- Cartesian Forces: Max 0.013179859 RMS 0.003957010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006727811 RMS 0.001417985 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04533 -0.00283 0.00319 0.00464 0.00826 Eigenvalues --- 0.01073 0.01170 0.01602 0.01801 0.02090 Eigenvalues --- 0.02365 0.02699 0.03129 0.03219 0.03329 Eigenvalues --- 0.03428 0.03589 0.03743 0.03863 0.03995 Eigenvalues --- 0.04236 0.04361 0.04729 0.04819 0.05016 Eigenvalues --- 0.05774 0.06571 0.06818 0.07074 0.07123 Eigenvalues --- 0.08311 0.09238 0.09998 0.10307 0.10662 Eigenvalues --- 0.11944 0.14530 0.15252 0.17132 0.20688 Eigenvalues --- 0.21956 0.28777 0.28884 0.30373 0.32182 Eigenvalues --- 0.32843 0.36643 0.37793 0.40042 0.40048 Eigenvalues --- 0.40161 0.40430 0.40712 0.41096 0.41229 Eigenvalues --- 0.42926 0.44510 0.45575 0.50460 0.53445 Eigenvalues --- 0.64589 0.94482 0.955341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D20 D83 1 0.67624 0.48680 0.14308 0.10892 -0.10684 D55 D19 D41 D44 D38 1 0.10097 0.09904 -0.09376 0.09206 -0.08931 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05082 -0.01530 0.00326 -0.04533 2 R2 -0.00324 -0.00011 -0.00904 -0.00283 3 R3 0.01889 0.00166 0.00357 0.00319 4 R4 0.02047 0.00398 0.00130 0.00464 5 R5 0.00773 -0.08765 -0.00266 0.00826 6 R6 0.01673 -0.00801 0.00056 0.01073 7 R7 -0.49290 0.67624 0.00065 0.01170 8 R8 -0.00951 0.05361 0.00076 0.01602 9 R9 0.01157 0.00356 0.00009 0.01801 10 R10 0.10268 -0.05456 -0.00028 0.02090 11 R11 0.01208 0.00302 0.00051 0.02365 12 R12 -0.06924 -0.01809 0.00079 0.02699 13 R13 0.01247 0.00292 0.00277 0.03129 14 R14 -0.10827 0.48680 0.00000 0.03219 15 R15 0.02092 0.00113 0.00030 0.03329 16 R16 0.02096 0.00285 0.00170 0.03428 17 R17 -0.00049 -0.01901 0.00257 0.03589 18 R18 -0.00767 0.01079 -0.00083 0.03743 19 R19 -0.01366 0.00206 0.00118 0.03863 20 R20 0.08197 -0.08202 0.00108 0.03995 21 R21 0.01410 -0.00938 0.00006 0.04236 22 R22 -0.03626 0.00749 -0.00212 0.04361 23 R23 0.00557 -0.00465 -0.00172 0.04729 24 R24 -0.01232 0.00669 0.00222 0.04819 25 R25 -0.01354 0.00136 -0.00253 0.05016 26 A1 0.04696 0.02065 -0.00085 0.05774 27 A2 -0.03289 0.00106 -0.00100 0.06571 28 A3 0.00808 -0.01090 0.00072 0.06818 29 A4 -0.00063 0.00280 0.00016 0.07074 30 A5 -0.02032 -0.01321 -0.00362 0.07123 31 A6 -0.00308 -0.00199 0.00079 0.08311 32 A7 0.03095 0.04764 0.00255 0.09238 33 A8 -0.02303 0.01049 0.00039 0.09998 34 A9 -0.02819 -0.05357 0.00117 0.10307 35 A10 0.04362 0.03930 -0.00072 0.10662 36 A11 -0.01960 -0.04055 0.00024 0.11944 37 A12 -0.02354 -0.03662 0.00144 0.14530 38 A13 -0.03794 -0.00345 -0.00143 0.15252 39 A14 0.02081 0.02416 -0.00165 0.17132 40 A15 0.01259 -0.02184 0.00021 0.20688 41 A16 0.05919 0.01627 -0.00290 0.21956 42 A17 -0.03013 -0.02320 0.00018 0.28777 43 A18 -0.03113 0.00662 0.00241 0.28884 44 A19 -0.00067 0.01856 0.00310 0.30373 45 A20 -0.01327 -0.02392 -0.00246 0.32182 46 A21 -0.07186 -0.02574 -0.00064 0.32843 47 A22 0.02903 0.01315 0.00527 0.36643 48 A23 -0.07006 -0.01535 0.00120 0.37793 49 A24 -0.01085 -0.03533 -0.00007 0.40042 50 A25 -0.01649 -0.00903 -0.00025 0.40048 51 A26 -0.00151 0.01506 -0.00029 0.40161 52 A27 0.01977 -0.01262 0.00004 0.40430 53 A28 0.02757 0.00709 -0.00107 0.40712 54 A29 -0.01585 -0.00220 0.00023 0.41096 55 A30 -0.01377 0.00211 -0.00188 0.41229 56 A31 0.00129 -0.00935 -0.00229 0.42926 57 A32 0.02698 0.00688 0.00093 0.44510 58 A33 -0.02795 0.00278 0.00029 0.45575 59 A34 0.03778 -0.05667 0.00790 0.50460 60 A35 0.05262 -0.05657 0.00030 0.53445 61 A36 -0.10767 -0.02366 -0.00011 0.64589 62 A37 -0.03596 0.02675 -0.00034 0.94482 63 A38 0.00413 0.02160 -0.00129 0.95534 64 A39 0.05178 0.05802 0.000001000.00000 65 A40 -0.00048 -0.01801 0.000001000.00000 66 A41 -0.03522 0.00368 0.000001000.00000 67 A42 -0.08409 -0.06159 0.000001000.00000 68 A43 0.01639 0.00788 0.000001000.00000 69 A44 -0.01151 -0.00437 0.000001000.00000 70 A45 0.03421 0.02300 0.000001000.00000 71 A46 -0.01152 -0.00795 0.000001000.00000 72 A47 0.04318 0.00129 0.000001000.00000 73 A48 -0.03257 0.00561 0.000001000.00000 74 A49 0.02806 -0.01126 0.000001000.00000 75 D1 -0.05677 -0.08050 0.000001000.00000 76 D2 0.01969 0.04481 0.000001000.00000 77 D3 -0.03055 -0.02169 0.000001000.00000 78 D4 -0.04785 -0.06135 0.000001000.00000 79 D5 0.02861 0.06395 0.000001000.00000 80 D6 -0.02163 -0.00254 0.000001000.00000 81 D7 -0.06482 -0.06954 0.000001000.00000 82 D8 0.01164 0.05576 0.000001000.00000 83 D9 -0.03859 -0.01074 0.000001000.00000 84 D10 -0.03421 0.00309 0.000001000.00000 85 D11 -0.01119 0.01706 0.000001000.00000 86 D12 -0.01709 0.02088 0.000001000.00000 87 D13 -0.02462 -0.01490 0.000001000.00000 88 D14 -0.00160 -0.00093 0.000001000.00000 89 D15 -0.00750 0.00288 0.000001000.00000 90 D16 -0.00836 -0.00622 0.000001000.00000 91 D17 0.01467 0.00775 0.000001000.00000 92 D18 0.00876 0.01157 0.000001000.00000 93 D19 0.13318 0.09904 0.000001000.00000 94 D20 0.16306 0.10892 0.000001000.00000 95 D21 0.08486 -0.01678 0.000001000.00000 96 D22 0.11473 -0.00690 0.000001000.00000 97 D23 0.10316 0.03400 0.000001000.00000 98 D24 0.13303 0.04388 0.000001000.00000 99 D25 -0.10324 0.04884 0.000001000.00000 100 D26 -0.10312 0.07165 0.000001000.00000 101 D27 -0.12086 0.04795 0.000001000.00000 102 D28 -0.11595 0.03883 0.000001000.00000 103 D29 -0.11583 0.06164 0.000001000.00000 104 D30 -0.13357 0.03794 0.000001000.00000 105 D31 -0.14519 0.03012 0.000001000.00000 106 D32 -0.14507 0.05293 0.000001000.00000 107 D33 -0.16281 0.02923 0.000001000.00000 108 D34 -0.04338 -0.01462 0.000001000.00000 109 D35 -0.02308 -0.01244 0.000001000.00000 110 D36 -0.07211 -0.01990 0.000001000.00000 111 D37 -0.05182 -0.01772 0.000001000.00000 112 D38 -0.07794 -0.08931 0.000001000.00000 113 D39 0.11076 0.00786 0.000001000.00000 114 D40 0.05654 -0.04812 0.000001000.00000 115 D41 -0.09833 -0.09376 0.000001000.00000 116 D42 0.09036 0.00340 0.000001000.00000 117 D43 0.03615 -0.05258 0.000001000.00000 118 D44 0.11992 0.09206 0.000001000.00000 119 D45 0.11293 0.07367 0.000001000.00000 120 D46 0.12302 0.06857 0.000001000.00000 121 D47 -0.05743 0.00164 0.000001000.00000 122 D48 -0.06442 -0.01674 0.000001000.00000 123 D49 -0.05433 -0.02185 0.000001000.00000 124 D50 -0.01403 0.04716 0.000001000.00000 125 D51 -0.02102 0.02878 0.000001000.00000 126 D52 -0.01093 0.02367 0.000001000.00000 127 D53 -0.09997 0.08624 0.000001000.00000 128 D54 -0.10841 0.08924 0.000001000.00000 129 D55 -0.09458 0.10097 0.000001000.00000 130 D56 -0.12608 0.05978 0.000001000.00000 131 D57 -0.13452 0.06277 0.000001000.00000 132 D58 -0.12069 0.07450 0.000001000.00000 133 D59 -0.13284 0.05459 0.000001000.00000 134 D60 -0.14128 0.05759 0.000001000.00000 135 D61 -0.12745 0.06931 0.000001000.00000 136 D62 0.02624 0.01708 0.000001000.00000 137 D63 0.08676 -0.05905 0.000001000.00000 138 D64 0.12911 0.07083 0.000001000.00000 139 D65 0.04112 0.03128 0.000001000.00000 140 D66 0.10163 -0.04485 0.000001000.00000 141 D67 0.14399 0.08503 0.000001000.00000 142 D68 -0.09559 0.04569 0.000001000.00000 143 D69 -0.10870 0.03393 0.000001000.00000 144 D70 0.03535 -0.02731 0.000001000.00000 145 D71 0.00152 -0.02882 0.000001000.00000 146 D72 0.14133 0.06572 0.000001000.00000 147 D73 -0.01249 0.05005 0.000001000.00000 148 D74 -0.04631 0.04853 0.000001000.00000 149 D75 0.09350 0.14308 0.000001000.00000 150 D76 -0.02878 -0.06250 0.000001000.00000 151 D77 -0.06260 -0.06401 0.000001000.00000 152 D78 0.07720 0.03053 0.000001000.00000 153 D79 -0.01531 -0.04074 0.000001000.00000 154 D80 0.01442 -0.00822 0.000001000.00000 155 D81 -0.00948 -0.02511 0.000001000.00000 156 D82 0.02025 0.00741 0.000001000.00000 157 D83 -0.12910 -0.10684 0.000001000.00000 158 D84 -0.09938 -0.07433 0.000001000.00000 159 D85 0.06517 -0.01188 0.000001000.00000 160 D86 0.04480 -0.03647 0.000001000.00000 RFO step: Lambda0=2.334069896D-04 Lambda=-1.18450521D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.06476676 RMS(Int)= 0.00340493 Iteration 2 RMS(Cart)= 0.00528432 RMS(Int)= 0.00065932 Iteration 3 RMS(Cart)= 0.00000648 RMS(Int)= 0.00065930 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85008 -0.00184 0.00000 -0.01316 -0.01260 2.83748 R2 2.87073 0.00049 0.00000 0.00196 0.00177 2.87251 R3 2.11732 -0.00015 0.00000 0.00021 0.00021 2.11753 R4 2.12528 -0.00006 0.00000 0.00005 0.00005 2.12533 R5 2.66949 -0.00673 0.00000 -0.02091 -0.02083 2.64866 R6 2.10644 -0.00187 0.00000 -0.00804 -0.00804 2.09839 R7 3.53126 0.00147 0.00000 0.10171 0.10161 3.63287 R8 2.66084 0.00531 0.00000 0.00006 0.00073 2.66156 R9 2.08039 -0.00035 0.00000 0.00054 0.00054 2.08093 R10 2.58866 -0.00371 0.00000 0.00116 0.00173 2.59039 R11 2.08297 -0.00050 0.00000 -0.00075 -0.00075 2.08222 R12 2.79893 0.00019 0.00000 0.01089 0.01010 2.80903 R13 2.08494 -0.00079 0.00000 -0.00059 -0.00059 2.08435 R14 5.40087 -0.00380 0.00000 -0.23483 -0.23519 5.16568 R15 2.12758 -0.00025 0.00000 -0.00055 -0.00055 2.12702 R16 2.12775 -0.00031 0.00000 -0.00176 -0.00176 2.12599 R17 2.85704 0.00092 0.00000 -0.01297 -0.01250 2.84454 R18 2.63080 0.00117 0.00000 0.00821 0.00882 2.63961 R19 2.30913 -0.00112 0.00000 -0.00255 -0.00255 2.30658 R20 2.67634 -0.00492 0.00000 -0.01402 -0.01438 2.66196 R21 2.09313 -0.00209 0.00000 -0.00884 -0.00884 2.08429 R22 2.75816 0.00422 0.00000 0.01836 0.01772 2.77588 R23 2.05011 0.00023 0.00000 0.00299 0.00299 2.05310 R24 2.69528 -0.00065 0.00000 -0.01198 -0.01207 2.68321 R25 2.30972 -0.00129 0.00000 -0.00231 -0.00231 2.30740 A1 1.94898 -0.00001 0.00000 0.00076 0.00125 1.95024 A2 1.93310 0.00037 0.00000 0.00403 0.00392 1.93702 A3 1.87778 -0.00030 0.00000 -0.00245 -0.00264 1.87514 A4 1.92468 -0.00010 0.00000 -0.00532 -0.00586 1.91882 A5 1.90580 0.00015 0.00000 0.00583 0.00610 1.91190 A6 1.87104 -0.00012 0.00000 -0.00283 -0.00275 1.86829 A7 1.99355 0.00175 0.00000 0.02168 0.02085 2.01441 A8 1.98237 0.00066 0.00000 0.01897 0.01748 1.99986 A9 1.77867 -0.00131 0.00000 -0.03248 -0.03217 1.74649 A10 2.02675 0.00018 0.00000 0.01747 0.01667 2.04342 A11 1.88014 -0.00177 0.00000 -0.03177 -0.03246 1.84768 A12 1.76400 -0.00033 0.00000 -0.01259 -0.01159 1.75240 A13 2.06709 0.00045 0.00000 0.00640 0.00616 2.07325 A14 2.10962 -0.00040 0.00000 -0.00045 -0.00043 2.10919 A15 2.09435 -0.00005 0.00000 -0.00790 -0.00779 2.08656 A16 2.08193 -0.00035 0.00000 -0.00073 -0.00042 2.08151 A17 2.08405 0.00021 0.00000 0.00180 0.00159 2.08563 A18 2.10986 0.00018 0.00000 -0.00105 -0.00115 2.10871 A19 2.14743 -0.00029 0.00000 -0.00464 -0.00494 2.14249 A20 2.11183 0.00053 0.00000 0.00794 0.00789 2.11973 A21 1.41367 -0.00036 0.00000 0.03713 0.03714 1.45081 A22 2.01987 -0.00012 0.00000 -0.00536 -0.00527 2.01460 A23 1.52811 -0.00135 0.00000 -0.01592 -0.01662 1.51149 A24 1.87025 0.00044 0.00000 -0.00240 -0.00201 1.86824 A25 1.97735 0.00053 0.00000 0.00724 0.00706 1.98442 A26 1.92370 0.00012 0.00000 -0.00369 -0.00389 1.91981 A27 1.90590 -0.00036 0.00000 -0.00054 -0.00028 1.90562 A28 1.89782 -0.00062 0.00000 -0.00740 -0.00736 1.89046 A29 1.89279 0.00022 0.00000 0.00542 0.00547 1.89826 A30 1.86255 0.00010 0.00000 -0.00138 -0.00140 1.86115 A31 1.90645 0.00039 0.00000 -0.00359 -0.00325 1.90320 A32 2.32667 -0.00025 0.00000 0.00810 0.00792 2.33459 A33 2.04977 -0.00014 0.00000 -0.00441 -0.00459 2.04518 A34 1.75433 -0.00115 0.00000 -0.01455 -0.01241 1.74191 A35 1.99595 0.00076 0.00000 -0.01881 -0.02038 1.97557 A36 1.72848 -0.00247 0.00000 -0.04926 -0.04890 1.67957 A37 1.83931 0.00036 0.00000 0.01334 0.01176 1.85107 A38 2.04560 0.00085 0.00000 0.01454 0.01262 2.05822 A39 2.07662 0.00116 0.00000 0.03947 0.03934 2.11596 A40 1.59991 0.00123 0.00000 0.06609 0.06606 1.66597 A41 2.19332 -0.00214 0.00000 -0.06765 -0.06861 2.12471 A42 1.27813 -0.00153 0.00000 -0.02457 -0.02465 1.25348 A43 1.88303 0.00068 0.00000 -0.00555 -0.00416 1.87886 A44 2.23027 0.00004 0.00000 0.01686 0.01720 2.24747 A45 2.12378 0.00003 0.00000 -0.00241 -0.00457 2.11921 A46 1.90216 -0.00073 0.00000 0.00272 0.00133 1.90348 A47 2.38318 -0.00003 0.00000 -0.01100 -0.01046 2.37272 A48 1.99711 0.00079 0.00000 0.00924 0.00978 2.00689 A49 1.87984 -0.00069 0.00000 0.00184 0.00159 1.88143 D1 0.89563 -0.00196 0.00000 -0.03623 -0.03632 0.85931 D2 -3.00834 0.00097 0.00000 0.03590 0.03668 -2.97166 D3 -1.12637 0.00014 0.00000 0.01120 0.01236 -1.11401 D4 3.04805 -0.00184 0.00000 -0.03965 -0.04016 3.00789 D5 -0.85592 0.00109 0.00000 0.03248 0.03284 -0.82308 D6 1.02605 0.00027 0.00000 0.00778 0.00852 1.03457 D7 -1.19538 -0.00195 0.00000 -0.04228 -0.04287 -1.23825 D8 1.18383 0.00098 0.00000 0.02985 0.03013 1.21396 D9 3.06580 0.00015 0.00000 0.00515 0.00582 3.07161 D10 -0.51097 0.00087 0.00000 0.02691 0.02693 -0.48404 D11 1.61994 0.00052 0.00000 0.01968 0.01947 1.63941 D12 -2.62250 0.00049 0.00000 0.01556 0.01538 -2.60712 D13 -2.66816 0.00047 0.00000 0.02503 0.02524 -2.64292 D14 -0.53725 0.00012 0.00000 0.01780 0.01777 -0.51947 D15 1.50350 0.00010 0.00000 0.01369 0.01369 1.51718 D16 1.56346 0.00059 0.00000 0.02810 0.02838 1.59185 D17 -2.58881 0.00024 0.00000 0.02088 0.02092 -2.56789 D18 -0.54807 0.00021 0.00000 0.01676 0.01683 -0.53123 D19 -0.67870 0.00157 0.00000 0.02379 0.02405 -0.65466 D20 2.62958 0.00161 0.00000 0.03780 0.03836 2.66794 D21 -3.03789 -0.00168 0.00000 -0.05101 -0.05128 -3.08917 D22 0.27040 -0.00164 0.00000 -0.03699 -0.03696 0.23343 D23 1.28336 -0.00020 0.00000 -0.02392 -0.02431 1.25905 D24 -1.69154 -0.00016 0.00000 -0.00990 -0.01000 -1.70153 D25 -2.72413 -0.00092 0.00000 -0.09083 -0.09024 -2.81437 D26 1.59820 -0.00098 0.00000 -0.09085 -0.08936 1.50884 D27 -0.62936 -0.00111 0.00000 -0.09477 -0.09409 -0.72345 D28 1.45586 -0.00148 0.00000 -0.08561 -0.08562 1.37023 D29 -0.50500 -0.00154 0.00000 -0.08563 -0.08474 -0.58974 D30 -2.73256 -0.00168 0.00000 -0.08955 -0.08947 -2.82203 D31 -0.67773 -0.00075 0.00000 -0.08539 -0.08538 -0.76311 D32 -2.63859 -0.00082 0.00000 -0.08541 -0.08451 -2.72309 D33 1.41704 -0.00095 0.00000 -0.08933 -0.08923 1.32781 D34 0.05454 -0.00016 0.00000 -0.00726 -0.00679 0.04775 D35 -2.95827 -0.00050 0.00000 -0.00737 -0.00686 -2.96513 D36 3.03094 -0.00024 0.00000 -0.02044 -0.02021 3.01073 D37 0.01813 -0.00057 0.00000 -0.02054 -0.02028 -0.00215 D38 0.34507 -0.00191 0.00000 -0.01055 -0.01059 0.33448 D39 -2.89736 -0.00039 0.00000 -0.03636 -0.03643 -2.93379 D40 -1.07052 -0.00009 0.00000 -0.01769 -0.01669 -1.08721 D41 -2.92726 -0.00156 0.00000 -0.01023 -0.01031 -2.93758 D42 0.11349 -0.00005 0.00000 -0.03604 -0.03614 0.07735 D43 1.94033 0.00025 0.00000 -0.01737 -0.01641 1.92392 D44 -0.08369 0.00140 0.00000 -0.00049 -0.00075 -0.08444 D45 -2.22897 0.00135 0.00000 0.00473 0.00485 -2.22413 D46 2.03522 0.00144 0.00000 0.00740 0.00751 2.04273 D47 -3.12935 -0.00008 0.00000 0.02336 0.02293 -3.10642 D48 1.00856 -0.00013 0.00000 0.02858 0.02853 1.03708 D49 -1.01044 -0.00004 0.00000 0.03124 0.03119 -0.97925 D50 1.27081 0.00011 0.00000 0.03447 0.03376 1.30457 D51 -0.87447 0.00006 0.00000 0.03969 0.03936 -0.83511 D52 -2.89347 0.00015 0.00000 0.04236 0.04202 -2.85144 D53 1.42448 -0.00080 0.00000 -0.06252 -0.06365 1.36083 D54 -0.55693 -0.00191 0.00000 -0.08470 -0.08339 -0.64032 D55 -2.60454 -0.00088 0.00000 -0.06357 -0.06449 -2.66904 D56 -0.73982 -0.00085 0.00000 -0.05538 -0.05621 -0.79604 D57 -2.72124 -0.00196 0.00000 -0.07756 -0.07595 -2.79719 D58 1.51434 -0.00093 0.00000 -0.05643 -0.05706 1.45728 D59 -2.76798 -0.00034 0.00000 -0.04435 -0.04522 -2.81319 D60 1.53379 -0.00145 0.00000 -0.06654 -0.06496 1.46884 D61 -0.51382 -0.00042 0.00000 -0.04541 -0.04606 -0.55988 D62 -1.99682 -0.00047 0.00000 0.01262 0.01327 -1.98355 D63 0.08168 0.00002 0.00000 -0.00927 -0.01010 0.07158 D64 2.43699 0.00282 0.00000 0.07409 0.07383 2.51082 D65 1.11697 -0.00050 0.00000 0.01685 0.01770 1.13468 D66 -3.08771 -0.00002 0.00000 -0.00504 -0.00567 -3.09338 D67 -0.73240 0.00278 0.00000 0.07832 0.07826 -0.65414 D68 0.01665 0.00010 0.00000 -0.02264 -0.02232 -0.00568 D69 -3.10216 0.00013 0.00000 -0.02633 -0.02615 -3.12830 D70 -0.47724 0.00086 0.00000 0.06679 0.06842 -0.40882 D71 1.76532 -0.00074 0.00000 0.02013 0.02141 1.78673 D72 -1.69832 0.00185 0.00000 0.04890 0.05009 -1.64824 D73 -2.38685 0.00167 0.00000 0.08485 0.08562 -2.30123 D74 -0.14429 0.00007 0.00000 0.03818 0.03860 -0.10569 D75 2.67525 0.00266 0.00000 0.06695 0.06728 2.74254 D76 1.55790 -0.00101 0.00000 0.01354 0.01338 1.57127 D77 -2.48272 -0.00260 0.00000 -0.03313 -0.03364 -2.51637 D78 0.33682 -0.00002 0.00000 -0.00436 -0.00496 0.33186 D79 2.00510 0.00107 0.00000 -0.00665 -0.00783 1.99727 D80 -1.09112 0.00008 0.00000 -0.03662 -0.03734 -1.12846 D81 0.16161 0.00000 0.00000 -0.05448 -0.05461 0.10700 D82 -2.93461 -0.00100 0.00000 -0.08445 -0.08412 -3.01873 D83 -2.68162 -0.00239 0.00000 -0.08547 -0.08559 -2.76721 D84 0.50535 -0.00338 0.00000 -0.11544 -0.11510 0.39025 D85 -0.10782 0.00018 0.00000 0.04726 0.04719 -0.06064 D86 2.99950 0.00091 0.00000 0.06935 0.06929 3.06879 Item Value Threshold Converged? Maximum Force 0.006728 0.000450 NO RMS Force 0.001418 0.000300 NO Maximum Displacement 0.240135 0.001800 NO RMS Displacement 0.066951 0.001200 NO Predicted change in Energy=-6.220411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966273 -0.742032 0.430577 2 6 0 -0.417006 -0.982211 0.962972 3 6 0 -1.463323 -0.558251 0.132312 4 6 0 -1.307921 0.635641 -0.598560 5 6 0 -0.121620 1.318228 -0.522500 6 6 0 1.141318 0.686683 -0.058020 7 1 0 1.740938 -0.978740 1.204849 8 1 0 -0.548539 -1.952736 1.486250 9 1 0 -2.450450 -1.044431 0.174838 10 1 0 -2.175854 1.068615 -1.121363 11 1 0 -0.021519 2.343830 -0.915829 12 1 0 1.574416 1.323789 0.762611 13 1 0 1.884533 0.700154 -0.902493 14 1 0 1.126610 -1.454477 -0.424763 15 6 0 -1.560556 -0.349230 3.251800 16 6 0 -0.414314 0.222454 2.461143 17 6 0 -0.793746 1.534993 2.118260 18 6 0 -2.185650 1.723009 2.548401 19 8 0 -2.604473 0.578517 3.276981 20 1 0 0.610667 -0.007181 2.797597 21 1 0 -0.162044 2.379976 1.858772 22 8 0 -3.034488 2.591126 2.418976 23 8 0 -1.746084 -1.412895 3.821039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501530 0.000000 3 C 2.454726 1.401613 0.000000 4 C 2.851152 2.418586 1.408439 0.000000 5 C 2.517248 2.754252 2.397940 1.370773 0.000000 6 C 1.520064 2.501202 2.893137 2.508697 1.486473 7 H 1.120550 2.171461 3.405061 3.892820 3.424751 8 H 2.207918 1.110422 2.148154 3.409220 3.862193 9 H 3.439600 2.181724 1.101181 2.173973 3.389969 10 H 3.944607 3.412314 2.173958 1.101861 2.154256 11 H 3.508717 3.840424 3.405800 2.161805 1.102991 12 H 2.178923 3.053448 3.628665 3.261012 2.127928 13 H 2.167989 3.406963 3.723243 3.207537 2.133321 14 H 1.124674 2.128755 2.796660 3.213369 3.042289 15 C 3.807684 2.635736 3.127995 3.982344 4.369931 16 C 2.638077 1.922431 2.670838 3.214193 3.191945 17 C 3.336284 2.795164 2.962093 2.907632 2.733561 18 C 4.527277 3.599987 3.400499 3.443275 3.722164 19 O 4.753535 3.546198 3.533187 4.087069 4.598673 20 H 2.503847 2.317896 3.421821 3.953237 3.649109 21 H 3.613831 3.488806 3.647899 3.224007 2.607566 22 O 5.574026 4.662606 4.197138 3.988794 4.330976 23 O 4.393424 3.181270 3.796982 4.890945 5.381844 6 7 8 9 10 6 C 0.000000 7 H 2.174400 0.000000 8 H 3.493840 2.503909 0.000000 9 H 3.993968 4.316593 2.482354 0.000000 10 H 3.504311 4.994415 4.310030 2.494094 0.000000 11 H 2.198673 4.317754 4.950577 4.309243 2.511887 12 H 1.125572 2.350520 3.970668 4.706750 4.204639 13 H 1.125026 2.698183 4.320156 4.795445 4.082940 14 H 2.172391 1.805369 2.589663 3.650071 4.213966 15 C 4.396379 3.935245 2.590864 3.277638 4.638257 16 C 2.996945 2.768800 2.387442 3.313312 4.080853 17 C 3.033199 3.684806 3.553001 3.629736 3.552871 18 C 4.351565 4.952038 4.161658 3.655496 3.727667 19 O 5.016461 5.059781 3.720325 3.504422 4.446273 20 H 2.986233 2.181350 2.616978 4.162354 4.927503 21 H 2.870554 3.915345 4.365838 4.449607 3.828355 22 O 5.215340 6.084632 5.262755 4.312137 3.948328 23 O 5.271851 4.380898 2.678952 3.731846 5.547065 11 12 13 14 15 11 H 0.000000 12 H 2.530741 0.000000 13 H 2.516920 1.804900 0.000000 14 H 3.998310 3.054365 2.333475 0.000000 15 C 5.195223 4.338560 5.497999 4.686101 0.000000 16 C 4.007301 2.837780 4.102065 3.676274 1.505268 17 C 3.233613 2.736893 4.122509 4.369401 2.328777 18 C 4.131558 4.181689 5.433350 5.468747 2.275893 19 O 5.231409 4.933620 6.134653 5.635331 1.396822 20 H 4.440321 2.615619 3.976647 3.569939 2.244439 21 H 2.778392 2.309197 3.825553 4.645232 3.368223 22 O 4.501118 5.058822 6.229342 6.462855 3.392899 23 O 6.286893 5.279123 6.321242 5.126493 1.220589 16 17 18 19 20 16 C 0.000000 17 C 1.408650 0.000000 18 C 2.323126 1.468935 0.000000 19 O 2.364143 2.352916 1.419896 0.000000 20 H 1.102959 2.193667 3.297734 3.303025 0.000000 21 H 2.254194 1.086452 2.236555 3.349931 2.678991 22 O 3.532379 2.495350 1.221025 2.229727 4.492406 23 O 2.509441 3.535031 3.412729 2.235744 2.928778 21 22 23 21 H 0.000000 22 O 2.934170 0.000000 23 O 4.554728 4.433728 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.221938 -1.178109 -0.323556 2 6 0 -0.972562 -1.176802 0.509300 3 6 0 -0.912495 -0.189354 1.502204 4 6 0 -1.440872 1.086063 1.223223 5 6 0 -2.047752 1.310217 0.014723 6 6 0 -2.549265 0.209890 -0.849780 7 1 0 -2.134781 -1.899473 -1.176592 8 1 0 -0.594508 -2.186089 0.776604 9 1 0 -0.316650 -0.342485 2.415505 10 1 0 -1.253578 1.915953 1.923438 11 1 0 -2.299637 2.329747 -0.322472 12 1 0 -2.115165 0.343349 -1.879663 13 1 0 -3.664731 0.311911 -0.954720 14 1 0 -3.062346 -1.540512 0.330102 15 6 0 1.580940 -1.119701 -0.141446 16 6 0 0.317331 -0.663870 -0.820668 17 6 0 0.436304 0.731906 -0.968831 18 6 0 1.659900 1.151044 -0.272481 19 8 0 2.356745 -0.002180 0.175388 20 1 0 -0.089394 -1.292407 -1.630628 21 1 0 -0.064799 1.386071 -1.676886 22 8 0 2.187652 2.215033 0.010905 23 8 0 2.017858 -2.212075 0.183605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2838642 0.7538783 0.5866597 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.5113879687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 -0.017446 -0.003215 0.004293 Ang= -2.09 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) = -0.360264167551E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000303311 0.003603874 0.001243649 2 6 -0.001851756 -0.013723451 -0.018847029 3 6 -0.000287430 -0.005526140 0.008879413 4 6 0.005981349 0.009706198 -0.000741119 5 6 -0.003118461 -0.004102167 -0.000458212 6 6 -0.001461590 0.002809451 0.000723706 7 1 0.000041079 -0.000005398 0.000133827 8 1 0.000807792 0.002203485 0.002917502 9 1 0.000234605 -0.000120750 0.000164218 10 1 0.000181617 -0.000333509 0.000214919 11 1 -0.001430135 -0.000847592 0.000682930 12 1 0.000515645 -0.000387515 0.000047125 13 1 -0.000576850 0.000278644 -0.000251793 14 1 0.000636884 -0.000049965 -0.000020114 15 6 -0.003180512 -0.001335413 -0.002782918 16 6 -0.000255619 0.017951651 0.011872027 17 6 0.007261668 -0.006414115 0.006788737 18 6 -0.003341601 0.001324335 -0.005816554 19 8 -0.001097489 -0.000625307 0.000197750 20 1 -0.000317862 -0.003623835 -0.003305859 21 1 -0.000124570 -0.001908264 -0.004132028 22 8 0.000592455 0.001126171 0.001415035 23 8 0.000487470 -0.000000388 0.001074787 ------------------------------------------------------------------- Cartesian Forces: Max 0.018847029 RMS 0.004783641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009809483 RMS 0.001562160 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04716 -0.00509 0.00417 0.00478 0.00978 Eigenvalues --- 0.01128 0.01231 0.01748 0.01810 0.02094 Eigenvalues --- 0.02412 0.02709 0.03159 0.03208 0.03343 Eigenvalues --- 0.03424 0.03593 0.03738 0.03864 0.03994 Eigenvalues --- 0.04225 0.04337 0.04750 0.04793 0.05100 Eigenvalues --- 0.05790 0.06575 0.06816 0.07071 0.07106 Eigenvalues --- 0.08310 0.09256 0.09999 0.10283 0.10689 Eigenvalues --- 0.11941 0.14501 0.15248 0.17142 0.20652 Eigenvalues --- 0.21925 0.28760 0.28884 0.30333 0.32164 Eigenvalues --- 0.32821 0.36598 0.37791 0.40043 0.40049 Eigenvalues --- 0.40161 0.40430 0.40712 0.41097 0.41234 Eigenvalues --- 0.42931 0.44512 0.45579 0.50496 0.53382 Eigenvalues --- 0.64721 0.94479 0.955391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D83 D84 1 0.73612 0.32730 0.17127 -0.14595 -0.12945 D20 D67 D19 D64 D73 1 0.12532 0.12086 0.10859 0.10420 0.09687 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04995 -0.02069 0.01280 -0.04716 2 R2 -0.00133 -0.00072 -0.00743 -0.00509 3 R3 0.01603 0.00182 -0.00181 0.00417 4 R4 0.01734 0.00383 0.00156 0.00478 5 R5 0.00843 -0.09001 0.00197 0.00978 6 R6 0.01282 -0.01162 0.00028 0.01128 7 R7 -0.46612 0.73612 -0.00104 0.01231 8 R8 -0.01080 0.05158 -0.00033 0.01748 9 R9 0.00989 0.00364 0.00011 0.01810 10 R10 0.10532 -0.05385 -0.00025 0.02094 11 R11 0.01011 0.00274 -0.00030 0.02412 12 R12 -0.06496 -0.01517 0.00020 0.02709 13 R13 0.01046 0.00284 0.00141 0.03159 14 R14 -0.19375 0.32730 0.00019 0.03208 15 R15 0.01763 0.00096 0.00095 0.03343 16 R16 0.01745 0.00199 0.00092 0.03424 17 R17 -0.00130 -0.02491 0.00139 0.03593 18 R18 -0.00277 0.01354 -0.00029 0.03738 19 R19 -0.01199 0.00124 0.00065 0.03864 20 R20 0.08019 -0.08737 0.00073 0.03994 21 R21 0.01045 -0.01283 0.00033 0.04225 22 R22 -0.02951 0.01331 -0.00191 0.04337 23 R23 0.00522 -0.00305 -0.00016 0.04750 24 R24 -0.01274 0.00053 0.00181 0.04793 25 R25 -0.01185 0.00065 0.00033 0.05100 26 A1 0.04530 0.02028 -0.00042 0.05790 27 A2 -0.03053 0.00284 -0.00017 0.06575 28 A3 0.00654 -0.01163 0.00017 0.06816 29 A4 -0.00290 0.00004 -0.00020 0.07071 30 A5 -0.01797 -0.00983 -0.00141 0.07106 31 A6 -0.00240 -0.00322 0.00025 0.08310 32 A7 0.02944 0.05328 0.00165 0.09256 33 A8 -0.02264 0.01570 0.00072 0.09999 34 A9 -0.03071 -0.06723 0.00006 0.10283 35 A10 0.04150 0.04279 0.00099 0.10689 36 A11 -0.02405 -0.05825 0.00006 0.11941 37 A12 -0.01840 -0.03896 0.00161 0.14501 38 A13 -0.03831 -0.00092 -0.00123 0.15248 39 A14 0.02151 0.02300 -0.00005 0.17142 40 A15 0.01213 -0.02432 0.00044 0.20652 41 A16 0.05425 0.01268 -0.00301 0.21925 42 A17 -0.02707 -0.02008 -0.00089 0.28760 43 A18 -0.02898 0.00709 -0.00032 0.28884 44 A19 -0.00107 0.01786 0.00146 0.30333 45 A20 -0.01203 -0.02025 -0.00105 0.32164 46 A21 -0.05430 0.00110 0.00051 0.32821 47 A22 0.02891 0.00958 0.00628 0.36598 48 A23 -0.06679 -0.01522 0.00003 0.37791 49 A24 -0.00718 -0.04251 0.00027 0.40043 50 A25 -0.01862 -0.00670 -0.00001 0.40049 51 A26 -0.00172 0.01232 -0.00006 0.40161 52 A27 0.01994 -0.01174 0.00053 0.40430 53 A28 0.02513 0.00561 -0.00093 0.40712 54 A29 -0.01205 0.00022 -0.00053 0.41097 55 A30 -0.01270 0.00075 0.00041 0.41234 56 A31 0.00228 -0.01032 -0.00018 0.42931 57 A32 0.02332 0.01081 -0.00013 0.44512 58 A33 -0.02529 -0.00019 0.00237 0.45579 59 A34 0.04285 -0.06399 0.00862 0.50496 60 A35 0.04152 -0.07027 -0.00049 0.53382 61 A36 -0.10829 -0.03857 0.00024 0.64721 62 A37 -0.03449 0.03165 0.00011 0.94479 63 A38 0.00306 0.02152 0.00079 0.95539 64 A39 0.05529 0.06986 0.000001000.00000 65 A40 0.01717 0.02169 0.000001000.00000 66 A41 -0.05253 -0.03450 0.000001000.00000 67 A42 -0.07031 -0.07026 0.000001000.00000 68 A43 0.01541 0.00416 0.000001000.00000 69 A44 -0.00722 0.00661 0.000001000.00000 70 A45 0.02231 0.01518 0.000001000.00000 71 A46 -0.01093 -0.00592 0.000001000.00000 72 A47 0.03568 -0.00355 0.000001000.00000 73 A48 -0.02502 0.00928 0.000001000.00000 74 A49 0.02499 -0.01137 0.000001000.00000 75 D1 -0.05312 -0.09639 0.000001000.00000 76 D2 0.02628 0.06601 0.000001000.00000 77 D3 -0.01830 -0.00917 0.000001000.00000 78 D4 -0.04652 -0.07973 0.000001000.00000 79 D5 0.03288 0.08268 0.000001000.00000 80 D6 -0.01170 0.00749 0.000001000.00000 81 D7 -0.06219 -0.08888 0.000001000.00000 82 D8 0.01721 0.07352 0.000001000.00000 83 D9 -0.02737 -0.00166 0.000001000.00000 84 D10 -0.02861 0.01778 0.000001000.00000 85 D11 -0.01030 0.02949 0.000001000.00000 86 D12 -0.01502 0.03061 0.000001000.00000 87 D13 -0.01907 -0.00013 0.000001000.00000 88 D14 -0.00077 0.01158 0.000001000.00000 89 D15 -0.00549 0.01271 0.000001000.00000 90 D16 -0.00382 0.00958 0.000001000.00000 91 D17 0.01449 0.02129 0.000001000.00000 92 D18 0.00977 0.02242 0.000001000.00000 93 D19 0.13012 0.10859 0.000001000.00000 94 D20 0.15849 0.12532 0.000001000.00000 95 D21 0.07479 -0.04721 0.000001000.00000 96 D22 0.10316 -0.03048 0.000001000.00000 97 D23 0.09247 0.01750 0.000001000.00000 98 D24 0.12083 0.03423 0.000001000.00000 99 D25 -0.11925 -0.00695 0.000001000.00000 100 D26 -0.11762 0.01640 0.000001000.00000 101 D27 -0.13478 -0.00906 0.000001000.00000 102 D28 -0.12954 -0.01507 0.000001000.00000 103 D29 -0.12791 0.00828 0.000001000.00000 104 D30 -0.14507 -0.01718 0.000001000.00000 105 D31 -0.15787 -0.02199 0.000001000.00000 106 D32 -0.15624 0.00135 0.000001000.00000 107 D33 -0.17340 -0.02411 0.000001000.00000 108 D34 -0.05347 -0.01963 0.000001000.00000 109 D35 -0.03566 -0.01754 0.000001000.00000 110 D36 -0.08037 -0.03116 0.000001000.00000 111 D37 -0.06256 -0.02908 0.000001000.00000 112 D38 -0.05552 -0.08464 0.000001000.00000 113 D39 0.10296 -0.01291 0.000001000.00000 114 D40 0.06130 -0.06308 0.000001000.00000 115 D41 -0.07332 -0.08880 0.000001000.00000 116 D42 0.08516 -0.01706 0.000001000.00000 117 D43 0.04350 -0.06723 0.000001000.00000 118 D44 0.10025 0.08188 0.000001000.00000 119 D45 0.09658 0.06647 0.000001000.00000 120 D46 0.10453 0.06248 0.000001000.00000 121 D47 -0.04678 0.01622 0.000001000.00000 122 D48 -0.05045 0.00081 0.000001000.00000 123 D49 -0.04251 -0.00319 0.000001000.00000 124 D50 -0.00926 0.06990 0.000001000.00000 125 D51 -0.01293 0.05449 0.000001000.00000 126 D52 -0.00499 0.05049 0.000001000.00000 127 D53 -0.10773 0.04680 0.000001000.00000 128 D54 -0.11881 0.03936 0.000001000.00000 129 D55 -0.11121 0.05644 0.000001000.00000 130 D56 -0.12715 0.02598 0.000001000.00000 131 D57 -0.13824 0.01853 0.000001000.00000 132 D58 -0.13063 0.03562 0.000001000.00000 133 D59 -0.13610 0.02410 0.000001000.00000 134 D60 -0.14719 0.01666 0.000001000.00000 135 D61 -0.13958 0.03374 0.000001000.00000 136 D62 0.03655 0.02824 0.000001000.00000 137 D63 0.08797 -0.06450 0.000001000.00000 138 D64 0.13739 0.10420 0.000001000.00000 139 D65 0.05308 0.04490 0.000001000.00000 140 D66 0.10450 -0.04784 0.000001000.00000 141 D67 0.15392 0.12086 0.000001000.00000 142 D68 -0.09790 0.03227 0.000001000.00000 143 D69 -0.11199 0.01855 0.000001000.00000 144 D70 0.04976 0.00760 0.000001000.00000 145 D71 0.00496 -0.01908 0.000001000.00000 146 D72 0.12550 0.08201 0.000001000.00000 147 D73 -0.00026 0.09687 0.000001000.00000 148 D74 -0.04506 0.07019 0.000001000.00000 149 D75 0.07548 0.17127 0.000001000.00000 150 D76 -0.02401 -0.05408 0.000001000.00000 151 D77 -0.06881 -0.08077 0.000001000.00000 152 D78 0.05173 0.02032 0.000001000.00000 153 D79 -0.00680 -0.04278 0.000001000.00000 154 D80 0.01696 -0.02628 0.000001000.00000 155 D81 -0.01231 -0.05537 0.000001000.00000 156 D82 0.01144 -0.03887 0.000001000.00000 157 D83 -0.11630 -0.14595 0.000001000.00000 158 D84 -0.09255 -0.12945 0.000001000.00000 159 D85 0.06870 0.01417 0.000001000.00000 160 D86 0.05107 0.00142 0.000001000.00000 RFO step: Lambda0=3.251006153D-03 Lambda=-1.08620488D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.04532991 RMS(Int)= 0.00621545 Iteration 2 RMS(Cart)= 0.01003854 RMS(Int)= 0.00031154 Iteration 3 RMS(Cart)= 0.00001995 RMS(Int)= 0.00031124 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83748 0.00058 0.00000 0.00224 0.00247 2.83995 R2 2.87251 0.00006 0.00000 -0.00040 -0.00034 2.87217 R3 2.11753 0.00012 0.00000 -0.00051 -0.00051 2.11702 R4 2.12533 0.00014 0.00000 -0.00069 -0.00069 2.12464 R5 2.64866 -0.00501 0.00000 0.00577 0.00554 2.65421 R6 2.09839 -0.00065 0.00000 -0.00354 -0.00354 2.09485 R7 3.63287 0.00981 0.00000 0.00180 0.00187 3.63473 R8 2.66156 0.00639 0.00000 -0.00713 -0.00686 2.65470 R9 2.08093 -0.00015 0.00000 -0.00122 -0.00122 2.07971 R10 2.59039 -0.00584 0.00000 0.00875 0.00925 2.59964 R11 2.08222 -0.00038 0.00000 -0.00120 -0.00120 2.08101 R12 2.80903 -0.00219 0.00000 -0.00649 -0.00670 2.80232 R13 2.08435 -0.00116 0.00000 -0.00119 -0.00119 2.08316 R14 5.16568 -0.00178 0.00000 -0.28341 -0.28379 4.88190 R15 2.12702 0.00001 0.00000 -0.00072 -0.00072 2.12631 R16 2.12599 -0.00019 0.00000 -0.00109 -0.00109 2.12490 R17 2.84454 0.00216 0.00000 -0.00003 0.00008 2.84462 R18 2.63961 0.00055 0.00000 0.00080 0.00110 2.64071 R19 2.30658 0.00043 0.00000 -0.00092 -0.00092 2.30566 R20 2.66196 -0.00618 0.00000 0.00625 0.00600 2.66796 R21 2.08429 -0.00055 0.00000 -0.00245 -0.00245 2.08184 R22 2.77588 0.00195 0.00000 0.00467 0.00443 2.78032 R23 2.05310 -0.00057 0.00000 0.00240 0.00240 2.05550 R24 2.68321 0.00076 0.00000 -0.00359 -0.00351 2.67970 R25 2.30740 0.00024 0.00000 -0.00144 -0.00144 2.30596 A1 1.95024 -0.00021 0.00000 -0.00143 -0.00119 1.94904 A2 1.93702 0.00067 0.00000 0.00311 0.00306 1.94008 A3 1.87514 -0.00028 0.00000 -0.00193 -0.00202 1.87311 A4 1.91882 -0.00027 0.00000 -0.00383 -0.00403 1.91479 A5 1.91190 0.00024 0.00000 0.00411 0.00417 1.91607 A6 1.86829 -0.00015 0.00000 0.00018 0.00022 1.86852 A7 2.01441 0.00141 0.00000 0.00139 0.00114 2.01554 A8 1.99986 0.00069 0.00000 0.00996 0.00983 2.00968 A9 1.74649 -0.00105 0.00000 -0.00549 -0.00553 1.74096 A10 2.04342 0.00014 0.00000 0.00111 0.00131 2.04473 A11 1.84768 -0.00230 0.00000 -0.02136 -0.02157 1.82611 A12 1.75240 0.00013 0.00000 0.00949 0.00964 1.76204 A13 2.07325 -0.00130 0.00000 -0.00520 -0.00548 2.06777 A14 2.10919 0.00044 0.00000 -0.00133 -0.00123 2.10796 A15 2.08656 0.00087 0.00000 0.00687 0.00704 2.09360 A16 2.08151 0.00043 0.00000 -0.00576 -0.00528 2.07622 A17 2.08563 -0.00034 0.00000 0.00499 0.00472 2.09035 A18 2.10871 -0.00006 0.00000 0.00057 0.00036 2.10908 A19 2.14249 0.00094 0.00000 0.00367 0.00278 2.14527 A20 2.11973 -0.00049 0.00000 -0.00895 -0.00906 2.11066 A21 1.45081 0.00009 0.00000 0.03678 0.03677 1.48758 A22 2.01460 -0.00037 0.00000 0.00044 0.00052 2.01511 A23 1.51149 0.00021 0.00000 0.02098 0.02064 1.53213 A24 1.86824 -0.00084 0.00000 -0.01951 -0.01919 1.84905 A25 1.98442 0.00034 0.00000 -0.00328 -0.00330 1.98112 A26 1.91981 0.00009 0.00000 -0.00337 -0.00343 1.91639 A27 1.90562 -0.00028 0.00000 0.00289 0.00296 1.90858 A28 1.89046 -0.00022 0.00000 0.00397 0.00395 1.89441 A29 1.89826 0.00000 0.00000 0.00248 0.00251 1.90076 A30 1.86115 0.00005 0.00000 -0.00263 -0.00264 1.85851 A31 1.90320 -0.00005 0.00000 0.00134 0.00142 1.90462 A32 2.33459 -0.00013 0.00000 0.00193 0.00189 2.33649 A33 2.04518 0.00018 0.00000 -0.00327 -0.00331 2.04187 A34 1.74191 -0.00107 0.00000 0.00927 0.01022 1.75213 A35 1.97557 -0.00016 0.00000 -0.01343 -0.01404 1.96153 A36 1.67957 -0.00128 0.00000 -0.00631 -0.00668 1.67290 A37 1.85107 0.00047 0.00000 -0.00131 -0.00177 1.84930 A38 2.05822 0.00087 0.00000 0.00800 0.00802 2.06624 A39 2.11596 0.00054 0.00000 0.00252 0.00291 2.11887 A40 1.66597 0.00139 0.00000 0.04614 0.04625 1.71222 A41 2.12471 -0.00264 0.00000 -0.04925 -0.04988 2.07483 A42 1.25348 -0.00115 0.00000 0.01949 0.02007 1.27354 A43 1.87886 0.00111 0.00000 -0.00174 -0.00099 1.87788 A44 2.24747 -0.00034 0.00000 0.00155 0.00033 2.24780 A45 2.11921 -0.00020 0.00000 -0.00706 -0.00699 2.11222 A46 1.90348 -0.00040 0.00000 0.00087 0.00041 1.90390 A47 2.37272 -0.00009 0.00000 -0.00196 -0.00177 2.37095 A48 2.00689 0.00050 0.00000 0.00124 0.00144 2.00833 A49 1.88143 -0.00114 0.00000 0.00101 0.00110 1.88253 D1 0.85931 -0.00168 0.00000 0.00551 0.00556 0.86487 D2 -2.97166 0.00128 0.00000 0.02218 0.02238 -2.94927 D3 -1.11401 0.00109 0.00000 0.03333 0.03364 -1.08036 D4 3.00789 -0.00169 0.00000 0.00178 0.00171 3.00960 D5 -0.82308 0.00127 0.00000 0.01844 0.01853 -0.80455 D6 1.03457 0.00108 0.00000 0.02960 0.02979 1.06436 D7 -1.23825 -0.00167 0.00000 0.00256 0.00245 -1.23580 D8 1.21396 0.00129 0.00000 0.01922 0.01927 1.23323 D9 3.07161 0.00110 0.00000 0.03037 0.03053 3.10215 D10 -0.48404 0.00090 0.00000 0.01957 0.01960 -0.46444 D11 1.63941 0.00092 0.00000 0.01993 0.01989 1.65930 D12 -2.60712 0.00087 0.00000 0.01650 0.01646 -2.59066 D13 -2.64292 0.00038 0.00000 0.01935 0.01941 -2.62351 D14 -0.51947 0.00040 0.00000 0.01970 0.01970 -0.49977 D15 1.51718 0.00035 0.00000 0.01627 0.01627 1.53345 D16 1.59185 0.00058 0.00000 0.01895 0.01904 1.61089 D17 -2.56789 0.00059 0.00000 0.01930 0.01934 -2.54855 D18 -0.53123 0.00055 0.00000 0.01587 0.01591 -0.51533 D19 -0.65466 0.00171 0.00000 -0.00913 -0.00911 -0.66377 D20 2.66794 0.00155 0.00000 -0.01205 -0.01194 2.65601 D21 -3.08917 -0.00157 0.00000 -0.02982 -0.02973 -3.11890 D22 0.23343 -0.00173 0.00000 -0.03274 -0.03256 0.20087 D23 1.25905 -0.00028 0.00000 -0.02803 -0.02812 1.23093 D24 -1.70153 -0.00044 0.00000 -0.03095 -0.03094 -1.73248 D25 -2.81437 -0.00143 0.00000 -0.06627 -0.06612 -2.88049 D26 1.50884 -0.00135 0.00000 -0.06485 -0.06437 1.44447 D27 -0.72345 -0.00111 0.00000 -0.05753 -0.05726 -0.78071 D28 1.37023 -0.00168 0.00000 -0.05750 -0.05733 1.31290 D29 -0.58974 -0.00159 0.00000 -0.05608 -0.05557 -0.64532 D30 -2.82203 -0.00135 0.00000 -0.04876 -0.04847 -2.87050 D31 -0.76311 -0.00098 0.00000 -0.05456 -0.05453 -0.81764 D32 -2.72309 -0.00089 0.00000 -0.05313 -0.05277 -2.77587 D33 1.32781 -0.00065 0.00000 -0.04581 -0.04567 1.28214 D34 0.04775 -0.00029 0.00000 -0.01097 -0.01078 0.03698 D35 -2.96513 -0.00066 0.00000 -0.00930 -0.00902 -2.97415 D36 3.01073 -0.00017 0.00000 -0.00894 -0.00883 3.00189 D37 -0.00215 -0.00055 0.00000 -0.00726 -0.00708 -0.00923 D38 0.33448 -0.00098 0.00000 0.03809 0.03812 0.37260 D39 -2.93379 -0.00013 0.00000 -0.00988 -0.00964 -2.94342 D40 -1.08721 -0.00109 0.00000 -0.01107 -0.01062 -1.09783 D41 -2.93758 -0.00063 0.00000 0.03672 0.03667 -2.90091 D42 0.07735 0.00023 0.00000 -0.01126 -0.01109 0.06625 D43 1.92392 -0.00073 0.00000 -0.01245 -0.01207 1.91184 D44 -0.08444 0.00078 0.00000 -0.04081 -0.04087 -0.12531 D45 -2.22413 0.00060 0.00000 -0.03718 -0.03714 -2.26127 D46 2.04273 0.00065 0.00000 -0.03750 -0.03747 2.00526 D47 -3.10642 -0.00002 0.00000 0.00516 0.00514 -3.10128 D48 1.03708 -0.00020 0.00000 0.00879 0.00887 1.04595 D49 -0.97925 -0.00015 0.00000 0.00846 0.00854 -0.97071 D50 1.30457 0.00085 0.00000 0.01673 0.01646 1.32103 D51 -0.83511 0.00067 0.00000 0.02036 0.02019 -0.81492 D52 -2.85144 0.00072 0.00000 0.02003 0.01986 -2.83158 D53 1.36083 0.00042 0.00000 -0.03800 -0.03820 1.32263 D54 -0.64032 -0.00094 0.00000 -0.05012 -0.04925 -0.68957 D55 -2.66904 -0.00026 0.00000 -0.05511 -0.05429 -2.72332 D56 -0.79604 -0.00049 0.00000 -0.03231 -0.03319 -0.82923 D57 -2.79719 -0.00185 0.00000 -0.04442 -0.04425 -2.84144 D58 1.45728 -0.00117 0.00000 -0.04941 -0.04928 1.40800 D59 -2.81319 -0.00010 0.00000 -0.03772 -0.03834 -2.85153 D60 1.46884 -0.00146 0.00000 -0.04983 -0.04939 1.41945 D61 -0.55988 -0.00078 0.00000 -0.05483 -0.05443 -0.61430 D62 -1.98355 0.00027 0.00000 0.01382 0.01407 -1.96948 D63 0.07158 -0.00018 0.00000 0.00248 0.00229 0.07387 D64 2.51082 0.00213 0.00000 0.01346 0.01348 2.52430 D65 1.13468 0.00025 0.00000 0.01376 0.01401 1.14869 D66 -3.09338 -0.00021 0.00000 0.00242 0.00223 -3.09115 D67 -0.65414 0.00211 0.00000 0.01340 0.01343 -0.64071 D68 -0.00568 0.00039 0.00000 -0.00426 -0.00414 -0.00982 D69 -3.12830 0.00041 0.00000 -0.00428 -0.00417 -3.13247 D70 -0.40882 0.00082 0.00000 0.03837 0.03942 -0.36940 D71 1.78673 -0.00108 0.00000 0.00461 0.00534 1.79207 D72 -1.64824 0.00111 0.00000 -0.02427 -0.02362 -1.67186 D73 -2.30123 0.00189 0.00000 0.03419 0.03463 -2.26660 D74 -0.10569 -0.00001 0.00000 0.00042 0.00055 -0.10513 D75 2.74254 0.00218 0.00000 -0.02845 -0.02841 2.71412 D76 1.57127 -0.00068 0.00000 0.02013 0.02057 1.59185 D77 -2.51637 -0.00258 0.00000 -0.01364 -0.01350 -2.52987 D78 0.33186 -0.00039 0.00000 -0.04251 -0.04247 0.28939 D79 1.99727 0.00146 0.00000 0.02889 0.02849 2.02577 D80 -1.12846 0.00057 0.00000 0.01582 0.01550 -1.11295 D81 0.10700 0.00025 0.00000 -0.00290 -0.00297 0.10404 D82 -3.01873 -0.00064 0.00000 -0.01598 -0.01596 -3.03468 D83 -2.76721 -0.00169 0.00000 0.02176 0.02192 -2.74529 D84 0.39025 -0.00258 0.00000 0.00868 0.00893 0.39918 D85 -0.06064 -0.00022 0.00000 0.00434 0.00434 -0.05630 D86 3.06879 0.00046 0.00000 0.01434 0.01429 3.08308 Item Value Threshold Converged? Maximum Force 0.009809 0.000450 NO RMS Force 0.001562 0.000300 NO Maximum Displacement 0.209726 0.001800 NO RMS Displacement 0.051895 0.001200 NO Predicted change in Energy=-2.590308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977373 -0.736276 0.418010 2 6 0 -0.395033 -1.015234 0.963178 3 6 0 -1.463519 -0.593063 0.155180 4 6 0 -1.339812 0.622918 -0.537333 5 6 0 -0.165031 1.331321 -0.434766 6 6 0 1.119243 0.708209 -0.032973 7 1 0 1.768999 -0.975626 1.173698 8 1 0 -0.506912 -1.988407 1.482118 9 1 0 -2.435793 -1.107274 0.193314 10 1 0 -2.215773 1.053117 -1.047545 11 1 0 -0.093677 2.367031 -0.805461 12 1 0 1.572015 1.322866 0.793618 13 1 0 1.835649 0.759834 -0.898121 14 1 0 1.136748 -1.425214 -0.456080 15 6 0 -1.586529 -0.329008 3.225749 16 6 0 -0.405558 0.198207 2.455488 17 6 0 -0.746213 1.514632 2.075716 18 6 0 -2.146411 1.741903 2.466173 19 8 0 -2.610339 0.621763 3.201624 20 1 0 0.606316 -0.052857 2.811497 21 1 0 -0.087859 2.347638 1.839461 22 8 0 -2.965980 2.632031 2.307993 23 8 0 -1.814734 -1.373684 3.813311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502839 0.000000 3 C 2.459175 1.404546 0.000000 4 C 2.851216 2.414059 1.404809 0.000000 5 C 2.511428 2.741071 2.395280 1.375669 0.000000 6 C 1.519884 2.501121 2.898167 2.511693 1.482925 7 H 1.120278 2.174609 3.410704 3.892001 3.413156 8 H 2.214330 1.108549 2.150080 3.404544 3.848626 9 H 3.440615 2.183085 1.100538 2.174531 3.390810 10 H 3.942836 3.411184 2.173095 1.101224 2.158341 11 H 3.503504 3.828657 3.400214 2.160248 1.102361 12 H 2.175947 3.060186 3.645937 3.277208 2.127517 13 H 2.169605 3.404592 3.718102 3.198822 2.131670 14 H 1.124308 2.128081 2.797767 3.214777 3.048535 15 C 3.823985 2.647602 3.084356 3.889450 4.263417 16 C 2.633832 1.923419 2.652698 3.163887 3.113739 17 C 3.284101 2.785910 2.940301 2.824099 2.583389 18 C 4.482674 3.595570 3.355458 3.305113 3.536933 19 O 4.739668 3.549364 3.474452 3.948928 4.439182 20 H 2.516649 2.311959 3.410580 3.931761 3.612361 21 H 3.558900 3.488716 3.657454 3.192365 2.492181 22 O 5.519743 4.660562 4.158513 3.844065 4.130362 23 O 4.441871 3.204262 3.756946 4.810413 5.299503 6 7 8 9 10 6 C 0.000000 7 H 2.171067 0.000000 8 H 3.494512 2.510103 0.000000 9 H 3.998183 4.319578 2.481530 0.000000 10 H 3.502948 4.992807 4.309323 2.501086 0.000000 11 H 2.195360 4.308130 4.936964 4.307419 2.507641 12 H 1.125192 2.338017 3.969949 4.725301 4.220187 13 H 1.124449 2.703460 4.325038 4.787749 4.064770 14 H 2.175044 1.805006 2.602962 3.644975 4.210861 15 C 4.360767 3.986051 2.638073 3.243857 4.535114 16 C 2.962694 2.783804 2.395621 3.308106 4.034723 17 C 2.928619 3.652576 3.561026 3.643146 3.482436 18 C 4.240135 4.938207 4.191841 3.656151 3.581264 19 O 4.937597 5.083575 3.767505 3.474185 4.289194 20 H 2.988867 2.210367 2.598630 4.149831 4.907094 21 H 2.766014 3.864615 4.370879 4.489879 3.812953 22 O 5.086282 6.059855 5.298824 4.328437 3.783572 23 O 5.266535 4.468685 2.742762 3.682535 5.447763 11 12 13 14 15 11 H 0.000000 12 H 2.534140 0.000000 13 H 2.512761 1.802357 0.000000 14 H 4.002141 3.050105 2.336300 0.000000 15 C 5.074238 4.315130 5.468381 4.708903 0.000000 16 C 3.928721 2.817350 4.072484 3.673068 1.505308 17 C 3.074665 2.656074 4.009917 4.312566 2.329747 18 C 3.912556 4.098747 5.304690 5.417501 2.275763 19 O 5.043439 4.876691 6.049279 5.622239 1.397403 20 H 4.407747 2.626219 3.991616 3.583543 2.248651 21 H 2.645000 2.213397 3.703426 4.582967 3.366340 22 O 4.244284 4.959904 6.069591 6.397946 3.393068 23 O 6.187733 5.278256 6.330465 5.190530 1.220104 16 17 18 19 20 16 C 0.000000 17 C 1.411824 0.000000 18 C 2.326732 1.471280 0.000000 19 O 2.365836 2.353689 1.418037 0.000000 20 H 1.101664 2.197210 3.304227 3.309710 0.000000 21 H 2.258423 1.087725 2.235469 3.346197 2.681252 22 O 3.535677 2.495977 1.220263 2.228504 4.497048 23 O 2.510040 3.536007 3.410523 2.233598 2.934228 21 22 23 21 H 0.000000 22 O 2.929843 0.000000 23 O 4.552627 4.431377 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.250875 -1.141282 -0.326593 2 6 0 -0.993940 -1.217018 0.493714 3 6 0 -0.875613 -0.253152 1.508461 4 6 0 -1.334951 1.049399 1.251834 5 6 0 -1.921594 1.321674 0.037676 6 6 0 -2.510677 0.270340 -0.826467 7 1 0 -2.210292 -1.848058 -1.194836 8 1 0 -0.644942 -2.242956 0.727234 9 1 0 -0.287887 -0.459803 2.415686 10 1 0 -1.112107 1.858202 1.965189 11 1 0 -2.124486 2.359540 -0.273564 12 1 0 -2.097233 0.388627 -1.866242 13 1 0 -3.619561 0.440466 -0.902747 14 1 0 -3.100069 -1.474569 0.330566 15 6 0 1.569457 -1.117535 -0.161187 16 6 0 0.293395 -0.686054 -0.833081 17 6 0 0.380315 0.716724 -0.966888 18 6 0 1.598211 1.155551 -0.267727 19 8 0 2.318866 0.014885 0.168582 20 1 0 -0.111913 -1.315732 -1.641101 21 1 0 -0.119373 1.365181 -1.683101 22 8 0 2.108039 2.227963 0.013431 23 8 0 2.036283 -2.200696 0.151045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2805281 0.7790488 0.6017690 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.4747279941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.007885 -0.005110 0.001647 Ang= -1.09 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) = -0.384825612225E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000528290 0.001806199 0.001373536 2 6 -0.000251256 -0.007861181 -0.011851316 3 6 -0.001034747 -0.002966092 0.004515631 4 6 0.003924119 0.004353714 0.000639747 5 6 -0.005791377 -0.001150555 0.001549353 6 6 0.000613626 0.000768191 0.001473267 7 1 -0.000257986 -0.000394414 0.000532987 8 1 0.001213218 0.001424702 0.002651287 9 1 0.000097745 -0.000157490 -0.000041427 10 1 0.000025655 -0.000063078 0.000119130 11 1 -0.001378667 0.000204323 0.001311262 12 1 0.001166892 -0.000069877 -0.000069219 13 1 -0.000419158 0.000002270 -0.000736293 14 1 0.000832613 0.000138094 -0.000300251 15 6 -0.001349270 -0.000766985 -0.003365324 16 6 -0.000684941 0.010971132 0.007123661 17 6 0.006429060 -0.002942443 0.000402312 18 6 -0.000907947 0.000468134 -0.004364822 19 8 -0.001187812 -0.000470321 0.000002884 20 1 -0.000224533 -0.002971860 -0.001295710 21 1 -0.000092682 -0.001638216 -0.001666265 22 8 -0.000678866 0.002325136 0.000589842 23 8 0.000484604 -0.001009384 0.001405727 ------------------------------------------------------------------- Cartesian Forces: Max 0.011851316 RMS 0.002981787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005025359 RMS 0.001081224 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04950 -0.00296 0.00469 0.00481 0.00995 Eigenvalues --- 0.01129 0.01228 0.01752 0.01841 0.02101 Eigenvalues --- 0.02446 0.02715 0.03185 0.03219 0.03349 Eigenvalues --- 0.03466 0.03616 0.03749 0.03877 0.03995 Eigenvalues --- 0.04238 0.04343 0.04762 0.04832 0.05129 Eigenvalues --- 0.05810 0.06605 0.06820 0.07072 0.07125 Eigenvalues --- 0.08315 0.09381 0.09997 0.10290 0.10726 Eigenvalues --- 0.11966 0.14554 0.15254 0.17228 0.20650 Eigenvalues --- 0.21987 0.28802 0.28907 0.30371 0.32194 Eigenvalues --- 0.32845 0.36615 0.37827 0.40044 0.40053 Eigenvalues --- 0.40161 0.40434 0.40715 0.41100 0.41236 Eigenvalues --- 0.42945 0.44518 0.45609 0.50545 0.53382 Eigenvalues --- 0.64841 0.94486 0.955631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D83 D84 1 0.72158 0.37806 0.16949 -0.14343 -0.12608 D20 D67 D19 D64 D1 1 0.12375 0.11402 0.10992 0.09817 -0.09591 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05161 -0.01888 0.00531 -0.04950 2 R2 -0.00109 -0.00145 -0.00880 -0.00296 3 R3 0.01396 0.00156 0.00036 0.00469 4 R4 0.01508 0.00352 -0.00290 0.00481 5 R5 0.01255 -0.08849 0.00195 0.00995 6 R6 0.01070 -0.01138 0.00004 0.01129 7 R7 -0.46140 0.72158 0.00069 0.01228 8 R8 -0.01313 0.05428 -0.00022 0.01752 9 R9 0.00848 0.00362 0.00011 0.01841 10 R10 0.10825 -0.05516 -0.00020 0.02101 11 R11 0.00867 0.00246 -0.00004 0.02446 12 R12 -0.06578 -0.01957 0.00011 0.02715 13 R13 0.00899 0.00280 0.00110 0.03185 14 R14 -0.26220 0.37806 0.00030 0.03219 15 R15 0.01533 0.00075 0.00066 0.03349 16 R16 0.01512 0.00169 0.00053 0.03466 17 R17 -0.00005 -0.02192 0.00073 0.03616 18 R18 -0.00013 0.01118 -0.00018 0.03749 19 R19 -0.01063 0.00046 0.00056 0.03877 20 R20 0.08295 -0.08907 0.00061 0.03995 21 R21 0.00879 -0.01272 0.00042 0.04238 22 R22 -0.02684 0.01243 -0.00145 0.04343 23 R23 0.00492 -0.00230 -0.00041 0.04762 24 R24 -0.01184 -0.00045 0.00103 0.04832 25 R25 -0.01059 -0.00057 -0.00043 0.05129 26 A1 0.04460 0.02215 -0.00033 0.05810 27 A2 -0.02866 0.00245 -0.00073 0.06605 28 A3 0.00478 -0.01230 0.00018 0.06820 29 A4 -0.00539 -0.00059 -0.00022 0.07072 30 A5 -0.01583 -0.01044 -0.00168 0.07125 31 A6 -0.00137 -0.00282 0.00021 0.08315 32 A7 0.02730 0.04867 0.00073 0.09381 33 A8 -0.02223 0.01425 0.00030 0.09997 34 A9 -0.02929 -0.06361 0.00040 0.10290 35 A10 0.03851 0.04004 -0.00004 0.10726 36 A11 -0.02679 -0.05265 -0.00064 0.11966 37 A12 -0.01114 -0.03892 0.00168 0.14554 38 A13 -0.03964 0.00256 -0.00100 0.15254 39 A14 0.02153 0.02121 -0.00020 0.17228 40 A15 0.01402 -0.02552 0.00056 0.20650 41 A16 0.05041 0.01203 -0.00317 0.21987 42 A17 -0.02472 -0.02026 -0.00152 0.28802 43 A18 -0.02741 0.00817 0.00073 0.28907 44 A19 0.00240 0.02001 0.00097 0.30371 45 A20 -0.01405 -0.01897 -0.00028 0.32194 46 A21 -0.04292 -0.00580 -0.00072 0.32845 47 A22 0.03005 0.00928 0.00305 0.36615 48 A23 -0.05881 -0.01714 -0.00067 0.37827 49 A24 -0.00676 -0.03588 0.00029 0.40044 50 A25 -0.02164 -0.00531 0.00047 0.40053 51 A26 -0.00157 0.01252 0.00010 0.40161 52 A27 0.02035 -0.01299 -0.00013 0.40434 53 A28 0.02457 0.00484 -0.00090 0.40715 54 A29 -0.00922 -0.00007 0.00003 0.41100 55 A30 -0.01214 0.00147 0.00074 0.41236 56 A31 0.00406 -0.00935 0.00033 0.42945 57 A32 0.01978 0.01073 0.00072 0.44518 58 A33 -0.02353 -0.00109 0.00182 0.45609 59 A34 0.04945 -0.05851 0.00387 0.50545 60 A35 0.03535 -0.06774 -0.00012 0.53382 61 A36 -0.10369 -0.03707 0.00027 0.64841 62 A37 -0.03614 0.02955 0.00117 0.94486 63 A38 0.00368 0.01935 0.00251 0.95563 64 A39 0.05310 0.06578 0.000001000.00000 65 A40 0.02845 0.01194 0.000001000.00000 66 A41 -0.06380 -0.01864 0.000001000.00000 67 A42 -0.05462 -0.07653 0.000001000.00000 68 A43 0.01548 0.00510 0.000001000.00000 69 A44 -0.00573 0.00864 0.000001000.00000 70 A45 0.01770 0.01522 0.000001000.00000 71 A46 -0.01055 -0.00563 0.000001000.00000 72 A47 0.03155 -0.00212 0.000001000.00000 73 A48 -0.02104 0.00771 0.000001000.00000 74 A49 0.02344 -0.01188 0.000001000.00000 75 D1 -0.04364 -0.09591 0.000001000.00000 76 D2 0.03045 0.05917 0.000001000.00000 77 D3 -0.00552 -0.01561 0.000001000.00000 78 D4 -0.03933 -0.07900 0.000001000.00000 79 D5 0.03476 0.07607 0.000001000.00000 80 D6 -0.00121 0.00129 0.000001000.00000 81 D7 -0.05376 -0.08833 0.000001000.00000 82 D8 0.02033 0.06675 0.000001000.00000 83 D9 -0.01564 -0.00804 0.000001000.00000 84 D10 -0.02473 0.01167 0.000001000.00000 85 D11 -0.00912 0.02344 0.000001000.00000 86 D12 -0.01292 0.02488 0.000001000.00000 87 D13 -0.01517 -0.00645 0.000001000.00000 88 D14 0.00044 0.00532 0.000001000.00000 89 D15 -0.00337 0.00676 0.000001000.00000 90 D16 -0.00099 0.00349 0.000001000.00000 91 D17 0.01462 0.01525 0.000001000.00000 92 D18 0.01082 0.01669 0.000001000.00000 93 D19 0.12332 0.10992 0.000001000.00000 94 D20 0.14804 0.12375 0.000001000.00000 95 D21 0.07183 -0.03828 0.000001000.00000 96 D22 0.09655 -0.02445 0.000001000.00000 97 D23 0.08452 0.02431 0.000001000.00000 98 D24 0.10924 0.03814 0.000001000.00000 99 D25 -0.12652 0.00518 0.000001000.00000 100 D26 -0.12390 0.02665 0.000001000.00000 101 D27 -0.13975 0.00202 0.000001000.00000 102 D28 -0.13530 -0.00424 0.000001000.00000 103 D29 -0.13268 0.01722 0.000001000.00000 104 D30 -0.14853 -0.00740 0.000001000.00000 105 D31 -0.16258 -0.01115 0.000001000.00000 106 D32 -0.15996 0.01032 0.000001000.00000 107 D33 -0.17581 -0.01431 0.000001000.00000 108 D34 -0.06090 -0.01833 0.000001000.00000 109 D35 -0.04404 -0.01841 0.000001000.00000 110 D36 -0.08455 -0.02716 0.000001000.00000 111 D37 -0.06770 -0.02724 0.000001000.00000 112 D38 -0.03226 -0.08824 0.000001000.00000 113 D39 0.10175 -0.01389 0.000001000.00000 114 D40 0.06699 -0.06086 0.000001000.00000 115 D41 -0.04900 -0.09033 0.000001000.00000 116 D42 0.08500 -0.01599 0.000001000.00000 117 D43 0.05024 -0.06295 0.000001000.00000 118 D44 0.08142 0.08748 0.000001000.00000 119 D45 0.08011 0.07148 0.000001000.00000 120 D46 0.08617 0.06716 0.000001000.00000 121 D47 -0.04190 0.01960 0.000001000.00000 122 D48 -0.04320 0.00360 0.000001000.00000 123 D49 -0.03714 -0.00072 0.000001000.00000 124 D50 -0.00890 0.06688 0.000001000.00000 125 D51 -0.01021 0.05088 0.000001000.00000 126 D52 -0.00415 0.04656 0.000001000.00000 127 D53 -0.11121 0.05155 0.000001000.00000 128 D54 -0.12264 0.04505 0.000001000.00000 129 D55 -0.12185 0.06186 0.000001000.00000 130 D56 -0.12534 0.02864 0.000001000.00000 131 D57 -0.13676 0.02214 0.000001000.00000 132 D58 -0.13597 0.03895 0.000001000.00000 133 D59 -0.13850 0.02750 0.000001000.00000 134 D60 -0.14993 0.02100 0.000001000.00000 135 D61 -0.14914 0.03781 0.000001000.00000 136 D62 0.04376 0.02570 0.000001000.00000 137 D63 0.09037 -0.06254 0.000001000.00000 138 D64 0.13535 0.09817 0.000001000.00000 139 D65 0.06079 0.04155 0.000001000.00000 140 D66 0.10740 -0.04670 0.000001000.00000 141 D67 0.15238 0.11402 0.000001000.00000 142 D68 -0.09751 0.03263 0.000001000.00000 143 D69 -0.11188 0.01960 0.000001000.00000 144 D70 0.05654 -0.00252 0.000001000.00000 145 D71 0.00478 -0.01568 0.000001000.00000 146 D72 0.10371 0.08697 0.000001000.00000 147 D73 0.00239 0.08000 0.000001000.00000 148 D74 -0.04937 0.06684 0.000001000.00000 149 D75 0.04956 0.16949 0.000001000.00000 150 D76 -0.01849 -0.06342 0.000001000.00000 151 D77 -0.07024 -0.07659 0.000001000.00000 152 D78 0.02868 0.02606 0.000001000.00000 153 D79 0.00515 -0.04300 0.000001000.00000 154 D80 0.02663 -0.02566 0.000001000.00000 155 D81 -0.00725 -0.05162 0.000001000.00000 156 D82 0.01423 -0.03427 0.000001000.00000 157 D83 -0.09178 -0.14343 0.000001000.00000 158 D84 -0.07030 -0.12608 0.000001000.00000 159 D85 0.06532 0.01182 0.000001000.00000 160 D86 0.04889 -0.00153 0.000001000.00000 RFO step: Lambda0=5.634230267D-04 Lambda=-1.08834777D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.04687176 RMS(Int)= 0.00524877 Iteration 2 RMS(Cart)= 0.00851289 RMS(Int)= 0.00029818 Iteration 3 RMS(Cart)= 0.00001401 RMS(Int)= 0.00029803 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83995 -0.00036 0.00000 -0.00533 -0.00510 2.83486 R2 2.87217 0.00037 0.00000 0.00026 0.00020 2.87237 R3 2.11702 0.00026 0.00000 0.00022 0.00022 2.11724 R4 2.12464 0.00027 0.00000 0.00034 0.00034 2.12497 R5 2.65421 -0.00205 0.00000 -0.00020 -0.00030 2.65391 R6 2.09485 -0.00013 0.00000 -0.00314 -0.00314 2.09171 R7 3.63473 0.00503 0.00000 0.06480 0.06484 3.69958 R8 2.65470 0.00303 0.00000 -0.00499 -0.00463 2.65007 R9 2.07971 -0.00001 0.00000 -0.00057 -0.00057 2.07914 R10 2.59964 -0.00351 0.00000 0.00508 0.00551 2.60515 R11 2.08101 -0.00010 0.00000 -0.00005 -0.00005 2.08096 R12 2.80232 0.00127 0.00000 0.00692 0.00665 2.80897 R13 2.08316 -0.00034 0.00000 -0.00062 -0.00062 2.08254 R14 4.88190 -0.00463 0.00000 -0.26956 -0.26988 4.61202 R15 2.12631 0.00038 0.00000 -0.00025 -0.00025 2.12606 R16 2.12490 0.00030 0.00000 0.00005 0.00005 2.12495 R17 2.84462 0.00057 0.00000 -0.00752 -0.00730 2.83732 R18 2.64071 0.00133 0.00000 0.00619 0.00640 2.64711 R19 2.30566 0.00145 0.00000 0.00103 0.00103 2.30669 R20 2.66796 -0.00310 0.00000 -0.00027 -0.00044 2.66752 R21 2.08184 0.00005 0.00000 -0.00277 -0.00277 2.07908 R22 2.78032 0.00100 0.00000 0.00600 0.00573 2.78605 R23 2.05550 -0.00095 0.00000 -0.00028 -0.00028 2.05523 R24 2.67970 0.00133 0.00000 -0.00099 -0.00108 2.67862 R25 2.30596 0.00208 0.00000 0.00154 0.00154 2.30751 A1 1.94904 -0.00032 0.00000 -0.00249 -0.00211 1.94693 A2 1.94008 0.00030 0.00000 0.00074 0.00062 1.94069 A3 1.87311 -0.00003 0.00000 0.00083 0.00072 1.87384 A4 1.91479 0.00005 0.00000 0.00025 0.00006 1.91484 A5 1.91607 0.00013 0.00000 0.00110 0.00107 1.91714 A6 1.86852 -0.00013 0.00000 -0.00030 -0.00024 1.86828 A7 2.01554 0.00136 0.00000 0.00959 0.00911 2.02466 A8 2.00968 0.00006 0.00000 0.00798 0.00764 2.01732 A9 1.74096 -0.00056 0.00000 -0.01420 -0.01396 1.72700 A10 2.04473 0.00010 0.00000 0.00692 0.00695 2.05168 A11 1.82611 -0.00194 0.00000 -0.02535 -0.02548 1.80063 A12 1.76204 0.00023 0.00000 0.00308 0.00318 1.76523 A13 2.06777 -0.00077 0.00000 -0.00629 -0.00640 2.06137 A14 2.10796 0.00035 0.00000 0.00173 0.00174 2.10970 A15 2.09360 0.00040 0.00000 0.00288 0.00293 2.09652 A16 2.07622 0.00050 0.00000 -0.00183 -0.00140 2.07482 A17 2.09035 -0.00024 0.00000 0.00307 0.00282 2.09317 A18 2.10908 -0.00024 0.00000 -0.00220 -0.00241 2.10666 A19 2.14527 0.00015 0.00000 -0.00299 -0.00382 2.14145 A20 2.11066 -0.00001 0.00000 -0.00020 0.00000 2.11066 A21 1.48758 0.00021 0.00000 0.03617 0.03628 1.52386 A22 2.01511 -0.00003 0.00000 -0.00154 -0.00139 2.01372 A23 1.53213 0.00015 0.00000 0.02163 0.02161 1.55374 A24 1.84905 -0.00104 0.00000 -0.03250 -0.03241 1.81664 A25 1.98112 0.00011 0.00000 0.00009 0.00006 1.98118 A26 1.91639 0.00000 0.00000 -0.00197 -0.00202 1.91436 A27 1.90858 -0.00011 0.00000 0.00212 0.00219 1.91078 A28 1.89441 -0.00004 0.00000 0.00386 0.00388 1.89829 A29 1.90076 0.00009 0.00000 -0.00195 -0.00195 1.89881 A30 1.85851 -0.00006 0.00000 -0.00232 -0.00232 1.85619 A31 1.90462 -0.00031 0.00000 -0.00213 -0.00185 1.90278 A32 2.33649 -0.00034 0.00000 0.00239 0.00226 2.33874 A33 2.04187 0.00065 0.00000 -0.00026 -0.00040 2.04147 A34 1.75213 -0.00133 0.00000 -0.02120 -0.02060 1.73153 A35 1.96153 -0.00009 0.00000 -0.02051 -0.02098 1.94055 A36 1.67290 -0.00052 0.00000 0.00266 0.00260 1.67550 A37 1.84930 0.00062 0.00000 0.00655 0.00577 1.85507 A38 2.06624 0.00043 0.00000 0.00849 0.00827 2.07450 A39 2.11887 0.00032 0.00000 0.01181 0.01208 2.13095 A40 1.71222 0.00128 0.00000 0.04739 0.04731 1.75954 A41 2.07483 -0.00284 0.00000 -0.06307 -0.06347 2.01136 A42 1.27354 -0.00009 0.00000 0.02348 0.02363 1.29718 A43 1.87788 0.00088 0.00000 -0.00351 -0.00266 1.87522 A44 2.24780 -0.00013 0.00000 0.00731 0.00606 2.25386 A45 2.11222 -0.00037 0.00000 -0.00845 -0.00822 2.10401 A46 1.90390 -0.00067 0.00000 0.00051 0.00003 1.90393 A47 2.37095 -0.00021 0.00000 -0.00502 -0.00480 2.36615 A48 2.00833 0.00088 0.00000 0.00453 0.00475 2.01309 A49 1.88253 -0.00051 0.00000 0.00055 0.00054 1.88307 D1 0.86487 -0.00103 0.00000 -0.00334 -0.00335 0.86152 D2 -2.94927 0.00107 0.00000 0.03254 0.03269 -2.91658 D3 -1.08036 0.00105 0.00000 0.03094 0.03116 -1.04921 D4 3.00960 -0.00098 0.00000 -0.00428 -0.00435 3.00525 D5 -0.80455 0.00112 0.00000 0.03160 0.03169 -0.77286 D6 1.06436 0.00110 0.00000 0.03001 0.03016 1.09452 D7 -1.23580 -0.00099 0.00000 -0.00374 -0.00387 -1.23968 D8 1.23323 0.00111 0.00000 0.03213 0.03217 1.26540 D9 3.10215 0.00109 0.00000 0.03054 0.03063 3.13278 D10 -0.46444 0.00086 0.00000 0.02845 0.02844 -0.43601 D11 1.65930 0.00089 0.00000 0.03206 0.03200 1.69130 D12 -2.59066 0.00075 0.00000 0.02936 0.02931 -2.56135 D13 -2.62351 0.00066 0.00000 0.02907 0.02908 -2.59444 D14 -0.49977 0.00069 0.00000 0.03268 0.03265 -0.46713 D15 1.53345 0.00055 0.00000 0.02997 0.02995 1.56340 D16 1.61089 0.00071 0.00000 0.02864 0.02870 1.63960 D17 -2.54855 0.00074 0.00000 0.03224 0.03227 -2.51628 D18 -0.51533 0.00060 0.00000 0.02954 0.02958 -0.48575 D19 -0.66377 0.00070 0.00000 -0.00774 -0.00768 -0.67145 D20 2.65601 0.00078 0.00000 0.00270 0.00276 2.65876 D21 -3.11890 -0.00145 0.00000 -0.04481 -0.04475 3.11953 D22 0.20087 -0.00136 0.00000 -0.03437 -0.03431 0.16656 D23 1.23093 -0.00052 0.00000 -0.03543 -0.03537 1.19557 D24 -1.73248 -0.00043 0.00000 -0.02499 -0.02493 -1.75741 D25 -2.88049 -0.00091 0.00000 -0.06080 -0.06034 -2.94084 D26 1.44447 -0.00088 0.00000 -0.04975 -0.04930 1.39517 D27 -0.78071 -0.00090 0.00000 -0.05603 -0.05565 -0.83635 D28 1.31290 -0.00149 0.00000 -0.05680 -0.05651 1.25639 D29 -0.64532 -0.00146 0.00000 -0.04575 -0.04547 -0.69079 D30 -2.87050 -0.00149 0.00000 -0.05202 -0.05181 -2.92231 D31 -0.81764 -0.00094 0.00000 -0.05584 -0.05565 -0.87330 D32 -2.77587 -0.00092 0.00000 -0.04479 -0.04461 -2.82048 D33 1.28214 -0.00094 0.00000 -0.05106 -0.05096 1.23118 D34 0.03698 -0.00024 0.00000 -0.00771 -0.00763 0.02935 D35 -2.97415 -0.00038 0.00000 0.00077 0.00086 -2.97328 D36 3.00189 -0.00033 0.00000 -0.01817 -0.01809 2.98380 D37 -0.00923 -0.00047 0.00000 -0.00969 -0.00960 -0.01883 D38 0.37260 -0.00062 0.00000 0.03000 0.02993 0.40253 D39 -2.94342 0.00017 0.00000 -0.00392 -0.00396 -2.94738 D40 -1.09783 -0.00091 0.00000 -0.02025 -0.01998 -1.11781 D41 -2.90091 -0.00048 0.00000 0.02183 0.02178 -2.87913 D42 0.06625 0.00031 0.00000 -0.01209 -0.01211 0.05414 D43 1.91184 -0.00077 0.00000 -0.02842 -0.02813 1.88371 D44 -0.12531 0.00027 0.00000 -0.03953 -0.03955 -0.16486 D45 -2.26127 0.00022 0.00000 -0.03988 -0.03982 -2.30109 D46 2.00526 0.00026 0.00000 -0.03817 -0.03811 1.96714 D47 -3.10128 -0.00048 0.00000 -0.00745 -0.00754 -3.10882 D48 1.04595 -0.00053 0.00000 -0.00780 -0.00781 1.03814 D49 -0.97071 -0.00049 0.00000 -0.00610 -0.00611 -0.97682 D50 1.32103 0.00060 0.00000 0.01835 0.01815 1.33918 D51 -0.81492 0.00055 0.00000 0.01800 0.01788 -0.79705 D52 -2.83158 0.00060 0.00000 0.01971 0.01958 -2.81200 D53 1.32263 -0.00030 0.00000 -0.03030 -0.03071 1.29192 D54 -0.68957 -0.00106 0.00000 -0.03176 -0.03095 -0.72053 D55 -2.72332 -0.00079 0.00000 -0.03721 -0.03628 -2.75960 D56 -0.82923 -0.00041 0.00000 -0.02092 -0.02205 -0.85129 D57 -2.84144 -0.00117 0.00000 -0.02238 -0.02229 -2.86373 D58 1.40800 -0.00090 0.00000 -0.02782 -0.02762 1.38038 D59 -2.85153 -0.00033 0.00000 -0.02266 -0.02354 -2.87507 D60 1.41945 -0.00108 0.00000 -0.02413 -0.02378 1.39567 D61 -0.61430 -0.00081 0.00000 -0.02957 -0.02911 -0.64341 D62 -1.96948 0.00025 0.00000 0.02160 0.02177 -1.94771 D63 0.07387 -0.00018 0.00000 -0.00740 -0.00763 0.06624 D64 2.52430 0.00153 0.00000 0.02846 0.02854 2.55285 D65 1.14869 0.00031 0.00000 0.02201 0.02219 1.17088 D66 -3.09115 -0.00013 0.00000 -0.00700 -0.00721 -3.09836 D67 -0.64071 0.00159 0.00000 0.02886 0.02896 -0.61175 D68 -0.00982 0.00024 0.00000 -0.00314 -0.00306 -0.01288 D69 -3.13247 0.00021 0.00000 -0.00351 -0.00344 -3.13591 D70 -0.36940 0.00101 0.00000 0.03362 0.03450 -0.33490 D71 1.79207 -0.00121 0.00000 -0.01556 -0.01506 1.77701 D72 -1.67186 0.00010 0.00000 -0.03366 -0.03326 -1.70512 D73 -2.26660 0.00228 0.00000 0.06396 0.06451 -2.20209 D74 -0.10513 0.00006 0.00000 0.01477 0.01496 -0.09017 D75 2.71412 0.00137 0.00000 -0.00333 -0.00324 2.71088 D76 1.59185 0.00044 0.00000 0.02847 0.02886 1.62070 D77 -2.52987 -0.00178 0.00000 -0.02072 -0.02069 -2.55056 D78 0.28939 -0.00047 0.00000 -0.03882 -0.03890 0.25049 D79 2.02577 0.00074 0.00000 0.00560 0.00545 2.03122 D80 -1.11295 0.00026 0.00000 -0.00325 -0.00337 -1.11632 D81 0.10404 0.00003 0.00000 -0.01776 -0.01784 0.08620 D82 -3.03468 -0.00045 0.00000 -0.02661 -0.02666 -3.06135 D83 -2.74529 -0.00119 0.00000 -0.00475 -0.00456 -2.74985 D84 0.39918 -0.00167 0.00000 -0.01360 -0.01338 0.38580 D85 -0.05630 -0.00007 0.00000 0.01254 0.01259 -0.04372 D86 3.08308 0.00029 0.00000 0.01933 0.01940 3.10248 Item Value Threshold Converged? Maximum Force 0.005025 0.000450 NO RMS Force 0.001081 0.000300 NO Maximum Displacement 0.233939 0.001800 NO RMS Displacement 0.052725 0.001200 NO Predicted change in Energy=-3.899441D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985679 -0.738339 0.405609 2 6 0 -0.374281 -1.051589 0.955888 3 6 0 -1.465210 -0.627026 0.180046 4 6 0 -1.372395 0.613327 -0.467658 5 6 0 -0.209024 1.342812 -0.345511 6 6 0 1.097904 0.719652 -0.009165 7 1 0 1.788969 -0.983157 1.147281 8 1 0 -0.465808 -2.022043 1.480326 9 1 0 -2.428317 -1.157290 0.222042 10 1 0 -2.261114 1.048924 -0.950429 11 1 0 -0.159834 2.391170 -0.681666 12 1 0 1.579701 1.312600 0.816698 13 1 0 1.779648 0.804858 -0.899335 14 1 0 1.147675 -1.402703 -0.487054 15 6 0 -1.602120 -0.311640 3.185872 16 6 0 -0.387293 0.196241 2.464353 17 6 0 -0.697686 1.506283 2.040047 18 6 0 -2.111084 1.756567 2.376591 19 8 0 -2.618054 0.649090 3.101633 20 1 0 0.608619 -0.074107 2.845813 21 1 0 -0.026909 2.333633 1.820096 22 8 0 -2.905674 2.663707 2.184858 23 8 0 -1.866226 -1.346142 3.777512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500141 0.000000 3 C 2.463763 1.404390 0.000000 4 C 2.854840 2.407210 1.402359 0.000000 5 C 2.514495 2.730221 2.394676 1.378587 0.000000 6 C 1.519990 2.497189 2.901533 2.514736 1.486444 7 H 1.120396 2.172778 3.413511 3.892430 3.410357 8 H 2.215791 1.106885 2.153046 3.400253 3.836909 9 H 3.444500 2.183750 1.100235 2.173877 3.390853 10 H 3.946494 3.406808 2.172612 1.101196 2.159483 11 H 3.505452 3.818398 3.399421 2.162598 1.102032 12 H 2.174444 3.070311 3.665918 3.294453 2.133349 13 H 2.171342 3.395241 3.707353 3.187226 2.133292 14 H 1.124486 2.126432 2.806041 3.227307 3.065701 15 C 3.822124 2.651026 3.025425 3.775793 4.141085 16 C 2.645169 1.957732 2.656639 3.121070 3.040023 17 C 3.247065 2.796909 2.932525 2.746122 2.440573 18 C 4.438385 3.594527 3.305068 3.153158 3.346470 19 O 4.709606 3.539922 3.390160 3.780579 4.262332 20 H 2.556946 2.343796 3.422397 3.921233 3.586188 21 H 3.530314 3.511018 3.677495 3.162848 2.388461 22 O 5.466468 4.660659 4.113773 3.686576 3.926760 23 O 4.457860 3.205343 3.690488 4.701580 5.193853 6 7 8 9 10 6 C 0.000000 7 H 2.171290 0.000000 8 H 3.490082 2.504840 0.000000 9 H 4.001324 4.321098 2.486467 0.000000 10 H 3.503911 4.993287 4.308426 2.504002 0.000000 11 H 2.197301 4.304528 4.923849 4.307467 2.507835 12 H 1.125062 2.328858 3.967916 4.745331 4.236050 13 H 1.124473 2.717669 4.323915 4.776451 4.048449 14 H 2.176062 1.805084 2.618682 3.653869 4.224338 15 C 4.308358 4.013262 2.669376 3.190926 4.403906 16 C 2.932245 2.803885 2.428016 3.320509 3.987356 17 C 2.835877 3.630123 3.579964 3.659897 3.405353 18 C 4.130935 4.922164 4.217596 3.637757 3.404750 19 O 4.846688 5.089751 3.794173 3.404563 4.087356 20 H 3.003390 2.259338 2.610250 4.156974 4.889582 21 H 2.686323 3.840727 4.390899 4.528474 3.783907 22 O 4.962027 6.034555 5.329687 4.322098 3.585108 23 O 5.233784 4.517779 2.774000 3.604577 5.314669 11 12 13 14 15 11 H 0.000000 12 H 2.536610 0.000000 13 H 2.515026 1.800709 0.000000 14 H 4.017577 3.042907 2.332958 0.000000 15 C 4.933884 4.286621 5.419579 4.716161 0.000000 16 C 3.842771 2.798229 4.047277 3.691009 1.501445 17 C 2.912049 2.592409 3.907576 4.272446 2.331471 18 C 3.682802 4.031409 5.174479 5.366652 2.278477 19 O 4.836429 4.825175 5.947419 5.591890 1.400792 20 H 4.371638 2.642586 4.021197 3.628188 2.249318 21 H 2.505952 2.151862 3.605012 4.545635 3.368100 22 O 3.978803 4.880157 5.909298 6.332807 3.399113 23 O 6.063295 5.264004 6.308099 5.222387 1.220650 16 17 18 19 20 16 C 0.000000 17 C 1.411591 0.000000 18 C 2.326752 1.474313 0.000000 19 O 2.363788 2.355750 1.417467 0.000000 20 H 1.100200 2.203026 3.311846 3.316606 0.000000 21 H 2.261280 1.087579 2.233042 3.345751 2.693177 22 O 3.536771 2.497161 1.221081 2.232014 4.503637 23 O 2.508102 3.538446 3.413113 2.236740 2.934450 21 22 23 21 H 0.000000 22 O 2.920494 0.000000 23 O 4.555799 4.438005 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.284397 -1.091055 -0.315271 2 6 0 -1.025826 -1.246863 0.486070 3 6 0 -0.829417 -0.308861 1.512661 4 6 0 -1.204478 1.021014 1.273140 5 6 0 -1.778648 1.343008 0.061881 6 6 0 -2.469892 0.340677 -0.790779 7 1 0 -2.293336 -1.785431 -1.194503 8 1 0 -0.706848 -2.289415 0.677202 9 1 0 -0.237875 -0.563611 2.404680 10 1 0 -0.921534 1.809017 1.988421 11 1 0 -1.919525 2.394467 -0.236550 12 1 0 -2.092700 0.441443 -1.845927 13 1 0 -3.566764 0.586330 -0.821869 14 1 0 -3.143079 -1.387423 0.347526 15 6 0 1.535418 -1.127489 -0.187516 16 6 0 0.271041 -0.697806 -0.873853 17 6 0 0.335752 0.708392 -0.978780 18 6 0 1.546449 1.149727 -0.262516 19 8 0 2.268478 0.010390 0.173141 20 1 0 -0.135225 -1.326091 -1.680479 21 1 0 -0.156252 1.366983 -1.690832 22 8 0 2.047276 2.226298 0.022449 23 8 0 2.008887 -2.210530 0.117172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2736966 0.8093638 0.6195005 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.6173939821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.008037 -0.006149 0.006188 Ang= -1.36 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) = -0.420966492018E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000473666 0.001808771 0.001144451 2 6 0.000255154 -0.006656814 -0.008447641 3 6 -0.001393694 0.000140970 0.002443238 4 6 0.000443018 -0.000233141 -0.000043834 5 6 -0.002421600 -0.000355931 0.004927744 6 6 0.000716337 0.000995509 -0.000291515 7 1 -0.000398685 -0.000369208 0.000587026 8 1 0.001205951 0.001266152 0.002575943 9 1 0.000263347 -0.000392019 -0.000323063 10 1 0.000018220 -0.000202442 -0.000166783 11 1 -0.001421750 0.000272459 0.001192017 12 1 0.001418961 -0.000080676 -0.000530530 13 1 -0.000538005 -0.000306913 -0.000751448 14 1 0.000831625 0.000234141 -0.000301916 15 6 -0.001789791 -0.000355557 -0.002028104 16 6 0.000353223 0.006270577 0.005574003 17 6 0.004511890 -0.000540962 -0.003994656 18 6 -0.002804837 0.000511846 -0.002507287 19 8 -0.000228921 0.000094637 -0.000507283 20 1 -0.000401634 -0.002814470 -0.001597305 21 1 0.001060462 -0.000112659 0.001690290 22 8 0.000544204 0.000210077 0.000722552 23 8 0.000250191 0.000615653 0.000634101 ------------------------------------------------------------------- Cartesian Forces: Max 0.008447641 RMS 0.002168817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003935030 RMS 0.000779981 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05010 -0.00044 0.00467 0.00567 0.00989 Eigenvalues --- 0.01131 0.01237 0.01769 0.01855 0.02113 Eigenvalues --- 0.02483 0.02760 0.03205 0.03234 0.03352 Eigenvalues --- 0.03511 0.03621 0.03759 0.03892 0.03998 Eigenvalues --- 0.04244 0.04342 0.04763 0.04886 0.05133 Eigenvalues --- 0.05827 0.06627 0.06819 0.07072 0.07121 Eigenvalues --- 0.08316 0.09482 0.09982 0.10265 0.10743 Eigenvalues --- 0.11991 0.14584 0.15254 0.17284 0.20642 Eigenvalues --- 0.22024 0.28830 0.28923 0.30394 0.32204 Eigenvalues --- 0.32845 0.36598 0.37856 0.40046 0.40058 Eigenvalues --- 0.40162 0.40434 0.40725 0.41102 0.41244 Eigenvalues --- 0.42955 0.44520 0.45639 0.50679 0.53351 Eigenvalues --- 0.64914 0.94493 0.956091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D83 D84 1 0.70312 0.41515 0.17169 -0.14425 -0.12557 D20 D19 D67 D1 D44 1 0.12345 0.11095 0.10785 -0.09574 0.09405 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05195 -0.01890 0.00139 -0.05010 2 R2 -0.00060 -0.00189 -0.00787 -0.00044 3 R3 0.01217 0.00155 0.00058 0.00467 4 R4 0.01316 0.00344 -0.00392 0.00567 5 R5 0.01536 -0.08614 0.00132 0.00989 6 R6 0.00891 -0.01076 0.00023 0.01131 7 R7 -0.44938 0.70312 -0.00081 0.01237 8 R8 -0.01501 0.05675 -0.00032 0.01769 9 R9 0.00730 0.00366 0.00025 0.01855 10 R10 0.11017 -0.05759 -0.00009 0.02113 11 R11 0.00754 0.00245 -0.00011 0.02483 12 R12 -0.06445 -0.01931 0.00033 0.02760 13 R13 0.00774 0.00280 0.00079 0.03205 14 R14 -0.31624 0.41515 -0.00007 0.03234 15 R15 0.01330 0.00084 0.00062 0.03352 16 R16 0.01316 0.00169 0.00001 0.03511 17 R17 -0.00004 -0.02017 0.00044 0.03621 18 R18 0.00309 0.01006 0.00011 0.03759 19 R19 -0.00912 0.00060 0.00018 0.03892 20 R20 0.08446 -0.09012 0.00034 0.03998 21 R21 0.00729 -0.01194 0.00044 0.04244 22 R22 -0.02435 0.01080 -0.00111 0.04342 23 R23 0.00425 -0.00264 -0.00015 0.04763 24 R24 -0.01033 0.00001 0.00011 0.04886 25 R25 -0.00901 -0.00040 -0.00008 0.05133 26 A1 0.04390 0.02295 0.00010 0.05827 27 A2 -0.02757 0.00176 0.00000 0.06627 28 A3 0.00381 -0.01202 0.00013 0.06819 29 A4 -0.00678 -0.00049 -0.00020 0.07072 30 A5 -0.01466 -0.01108 -0.00118 0.07121 31 A6 -0.00046 -0.00267 -0.00006 0.08316 32 A7 0.02592 0.04528 0.00044 0.09482 33 A8 -0.02290 0.01107 0.00007 0.09982 34 A9 -0.02870 -0.06027 -0.00007 0.10265 35 A10 0.03621 0.03603 0.00045 0.10743 36 A11 -0.02900 -0.04822 0.00041 0.11991 37 A12 -0.00584 -0.03821 -0.00173 0.14584 38 A13 -0.04095 0.00549 -0.00082 0.15254 39 A14 0.02201 0.01994 -0.00023 0.17284 40 A15 0.01478 -0.02702 -0.00015 0.20642 41 A16 0.04748 0.01252 -0.00091 0.22024 42 A17 -0.02288 -0.02077 -0.00027 0.28830 43 A18 -0.02642 0.00844 0.00111 0.28923 44 A19 0.00389 0.02023 0.00105 0.30394 45 A20 -0.01519 -0.01595 -0.00032 0.32204 46 A21 -0.03365 -0.01237 -0.00038 0.32845 47 A22 0.03005 0.00896 0.00149 0.36598 48 A23 -0.05192 -0.02044 0.00013 0.37856 49 A24 -0.00752 -0.03103 -0.00007 0.40046 50 A25 -0.02399 -0.00311 -0.00003 0.40058 51 A26 -0.00108 0.01254 -0.00008 0.40162 52 A27 0.02046 -0.01407 0.00001 0.40434 53 A28 0.02413 0.00367 0.00014 0.40725 54 A29 -0.00740 -0.00089 -0.00011 0.41102 55 A30 -0.01151 0.00220 -0.00024 0.41244 56 A31 0.00495 -0.00863 -0.00009 0.42955 57 A32 0.01669 0.00953 0.00029 0.44520 58 A33 -0.02132 -0.00063 0.00038 0.45639 59 A34 0.05108 -0.05645 -0.00027 0.50679 60 A35 0.02948 -0.06560 -0.00014 0.53351 61 A36 -0.09836 -0.03344 0.00037 0.64914 62 A37 -0.03600 0.02776 -0.00004 0.94493 63 A38 0.00289 0.01481 -0.00020 0.95609 64 A39 0.05201 0.06090 0.000001000.00000 65 A40 0.03776 0.00568 0.000001000.00000 66 A41 -0.07429 -0.00827 0.000001000.00000 67 A42 -0.04014 -0.08340 0.000001000.00000 68 A43 0.01541 0.00590 0.000001000.00000 69 A44 -0.00531 0.01220 0.000001000.00000 70 A45 0.01353 0.01370 0.000001000.00000 71 A46 -0.01038 -0.00582 0.000001000.00000 72 A47 0.02745 -0.00131 0.000001000.00000 73 A48 -0.01698 0.00721 0.000001000.00000 74 A49 0.02216 -0.01275 0.000001000.00000 75 D1 -0.03649 -0.09574 0.000001000.00000 76 D2 0.03450 0.05316 0.000001000.00000 77 D3 0.00490 -0.02047 0.000001000.00000 78 D4 -0.03366 -0.07868 0.000001000.00000 79 D5 0.03733 0.07023 0.000001000.00000 80 D6 0.00773 -0.00341 0.000001000.00000 81 D7 -0.04701 -0.08806 0.000001000.00000 82 D8 0.02398 0.06085 0.000001000.00000 83 D9 -0.00562 -0.01279 0.000001000.00000 84 D10 -0.02084 0.00559 0.000001000.00000 85 D11 -0.00707 0.01740 0.000001000.00000 86 D12 -0.00982 0.01915 0.000001000.00000 87 D13 -0.01118 -0.01222 0.000001000.00000 88 D14 0.00259 -0.00042 0.000001000.00000 89 D15 -0.00016 0.00133 0.000001000.00000 90 D16 0.00205 -0.00213 0.000001000.00000 91 D17 0.01582 0.00967 0.000001000.00000 92 D18 0.01307 0.01143 0.000001000.00000 93 D19 0.11763 0.11095 0.000001000.00000 94 D20 0.14117 0.12345 0.000001000.00000 95 D21 0.06738 -0.03176 0.000001000.00000 96 D22 0.09092 -0.01925 0.000001000.00000 97 D23 0.07709 0.02959 0.000001000.00000 98 D24 0.10063 0.04210 0.000001000.00000 99 D25 -0.13198 0.01669 0.000001000.00000 100 D26 -0.12582 0.03419 0.000001000.00000 101 D27 -0.14249 0.01136 0.000001000.00000 102 D28 -0.14044 0.00477 0.000001000.00000 103 D29 -0.13428 0.02227 0.000001000.00000 104 D30 -0.15095 -0.00056 0.000001000.00000 105 D31 -0.16677 -0.00116 0.000001000.00000 106 D32 -0.16061 0.01634 0.000001000.00000 107 D33 -0.17727 -0.00649 0.000001000.00000 108 D34 -0.06681 -0.01629 0.000001000.00000 109 D35 -0.05000 -0.01857 0.000001000.00000 110 D36 -0.08929 -0.02346 0.000001000.00000 111 D37 -0.07248 -0.02574 0.000001000.00000 112 D38 -0.01263 -0.09320 0.000001000.00000 113 D39 0.10214 -0.01367 0.000001000.00000 114 D40 0.07122 -0.05928 0.000001000.00000 115 D41 -0.02922 -0.09330 0.000001000.00000 116 D42 0.08555 -0.01377 0.000001000.00000 117 D43 0.05463 -0.05938 0.000001000.00000 118 D44 0.06526 0.09405 0.000001000.00000 119 D45 0.06529 0.07737 0.000001000.00000 120 D46 0.06993 0.07326 0.000001000.00000 121 D47 -0.03878 0.02147 0.000001000.00000 122 D48 -0.03876 0.00479 0.000001000.00000 123 D49 -0.03412 0.00068 0.000001000.00000 124 D50 -0.00847 0.06495 0.000001000.00000 125 D51 -0.00844 0.04827 0.000001000.00000 126 D52 -0.00381 0.04416 0.000001000.00000 127 D53 -0.11311 0.05376 0.000001000.00000 128 D54 -0.12226 0.04687 0.000001000.00000 129 D55 -0.12739 0.06328 0.000001000.00000 130 D56 -0.12218 0.03150 0.000001000.00000 131 D57 -0.13133 0.02460 0.000001000.00000 132 D58 -0.13647 0.04102 0.000001000.00000 133 D59 -0.13848 0.03095 0.000001000.00000 134 D60 -0.14764 0.02406 0.000001000.00000 135 D61 -0.15277 0.04047 0.000001000.00000 136 D62 0.05062 0.02334 0.000001000.00000 137 D63 0.09173 -0.06189 0.000001000.00000 138 D64 0.13496 0.09227 0.000001000.00000 139 D65 0.06831 0.03892 0.000001000.00000 140 D66 0.10942 -0.04631 0.000001000.00000 141 D67 0.15266 0.10785 0.000001000.00000 142 D68 -0.09685 0.03337 0.000001000.00000 143 D69 -0.11163 0.02062 0.000001000.00000 144 D70 0.06096 -0.01017 0.000001000.00000 145 D71 0.00182 -0.01433 0.000001000.00000 146 D72 0.08299 0.09252 0.000001000.00000 147 D73 0.00737 0.06900 0.000001000.00000 148 D74 -0.05177 0.06484 0.000001000.00000 149 D75 0.02940 0.17169 0.000001000.00000 150 D76 -0.01312 -0.06935 0.000001000.00000 151 D77 -0.07226 -0.07350 0.000001000.00000 152 D78 0.00892 0.03335 0.000001000.00000 153 D79 0.01244 -0.04222 0.000001000.00000 154 D80 0.03279 -0.02353 0.000001000.00000 155 D81 -0.00461 -0.04855 0.000001000.00000 156 D82 0.01574 -0.02987 0.000001000.00000 157 D83 -0.07299 -0.14425 0.000001000.00000 158 D84 -0.05264 -0.12557 0.000001000.00000 159 D85 0.06337 0.00939 0.000001000.00000 160 D86 0.04744 -0.00506 0.000001000.00000 RFO step: Lambda0=3.873890657D-05 Lambda=-8.78473707D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.04896980 RMS(Int)= 0.00275887 Iteration 2 RMS(Cart)= 0.00444537 RMS(Int)= 0.00039886 Iteration 3 RMS(Cart)= 0.00000374 RMS(Int)= 0.00039885 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83486 0.00006 0.00000 -0.00538 -0.00533 2.82953 R2 2.87237 0.00041 0.00000 0.00012 0.00019 2.87256 R3 2.11724 0.00018 0.00000 0.00017 0.00017 2.11741 R4 2.12497 0.00022 0.00000 0.00072 0.00072 2.12569 R5 2.65391 -0.00054 0.00000 -0.00415 -0.00413 2.64978 R6 2.09171 0.00001 0.00000 -0.00425 -0.00425 2.08746 R7 3.69958 0.00323 0.00000 0.12647 0.12618 3.82576 R8 2.65007 0.00015 0.00000 -0.00832 -0.00780 2.64227 R9 2.07914 -0.00005 0.00000 -0.00024 -0.00024 2.07890 R10 2.60515 0.00015 0.00000 0.01094 0.01141 2.61656 R11 2.08096 -0.00002 0.00000 -0.00006 -0.00006 2.08090 R12 2.80897 0.00082 0.00000 -0.00024 -0.00025 2.80872 R13 2.08254 -0.00017 0.00000 0.00009 0.00009 2.08263 R14 4.61202 -0.00394 0.00000 -0.23403 -0.23414 4.37788 R15 2.12606 0.00018 0.00000 -0.00064 -0.00064 2.12542 R16 2.12495 0.00025 0.00000 0.00044 0.00044 2.12538 R17 2.83732 0.00081 0.00000 -0.00775 -0.00755 2.82977 R18 2.64711 0.00047 0.00000 0.00488 0.00488 2.65200 R19 2.30669 -0.00027 0.00000 -0.00070 -0.00070 2.30599 R20 2.66752 -0.00087 0.00000 0.00078 0.00041 2.66793 R21 2.07908 -0.00023 0.00000 -0.00543 -0.00543 2.07365 R22 2.78605 0.00149 0.00000 0.01147 0.01134 2.79738 R23 2.05523 0.00023 0.00000 0.00163 0.00163 2.05685 R24 2.67862 -0.00028 0.00000 -0.00856 -0.00876 2.66986 R25 2.30751 -0.00031 0.00000 -0.00083 -0.00083 2.30668 A1 1.94693 -0.00003 0.00000 0.00265 0.00302 1.94995 A2 1.94069 0.00021 0.00000 -0.00122 -0.00138 1.93931 A3 1.87384 -0.00016 0.00000 -0.00111 -0.00118 1.87266 A4 1.91484 -0.00003 0.00000 0.00115 0.00113 1.91597 A5 1.91714 0.00005 0.00000 -0.00182 -0.00202 1.91512 A6 1.86828 -0.00004 0.00000 0.00015 0.00021 1.86849 A7 2.02466 0.00087 0.00000 0.01223 0.01143 2.03608 A8 2.01732 0.00021 0.00000 0.00673 0.00624 2.02356 A9 1.72700 -0.00041 0.00000 -0.01708 -0.01683 1.71017 A10 2.05168 0.00002 0.00000 0.01419 0.01394 2.06562 A11 1.80063 -0.00138 0.00000 -0.03024 -0.03018 1.77044 A12 1.76523 0.00008 0.00000 -0.00506 -0.00501 1.76022 A13 2.06137 -0.00022 0.00000 -0.00683 -0.00671 2.05465 A14 2.10970 0.00004 0.00000 0.00181 0.00173 2.11143 A15 2.09652 0.00018 0.00000 0.00391 0.00385 2.10037 A16 2.07482 0.00007 0.00000 -0.00396 -0.00340 2.07143 A17 2.09317 -0.00011 0.00000 0.00473 0.00443 2.09760 A18 2.10666 0.00005 0.00000 -0.00180 -0.00209 2.10457 A19 2.14145 0.00008 0.00000 -0.00022 -0.00180 2.13965 A20 2.11066 -0.00005 0.00000 -0.01059 -0.01019 2.10048 A21 1.52386 0.00046 0.00000 0.04122 0.04135 1.56521 A22 2.01372 -0.00003 0.00000 0.00376 0.00417 2.01789 A23 1.55374 0.00072 0.00000 0.03649 0.03679 1.59054 A24 1.81664 -0.00117 0.00000 -0.04482 -0.04507 1.77157 A25 1.98118 -0.00021 0.00000 -0.00447 -0.00438 1.97679 A26 1.91436 -0.00001 0.00000 -0.00215 -0.00207 1.91229 A27 1.91078 -0.00003 0.00000 0.00152 0.00139 1.91216 A28 1.89829 0.00012 0.00000 0.00989 0.00990 1.90819 A29 1.89881 0.00030 0.00000 -0.00094 -0.00100 1.89781 A30 1.85619 -0.00016 0.00000 -0.00379 -0.00378 1.85241 A31 1.90278 0.00025 0.00000 0.00059 0.00087 1.90365 A32 2.33874 0.00001 0.00000 0.00585 0.00571 2.34445 A33 2.04147 -0.00025 0.00000 -0.00641 -0.00656 2.03491 A34 1.73153 -0.00058 0.00000 -0.02581 -0.02553 1.70601 A35 1.94055 0.00035 0.00000 -0.01820 -0.01883 1.92172 A36 1.67550 -0.00083 0.00000 -0.01079 -0.01046 1.66504 A37 1.85507 -0.00040 0.00000 0.00342 0.00286 1.85793 A38 2.07450 0.00070 0.00000 0.01180 0.01109 2.08560 A39 2.13095 0.00047 0.00000 0.02136 0.02120 2.15215 A40 1.75954 0.00028 0.00000 0.03406 0.03355 1.79309 A41 2.01136 -0.00189 0.00000 -0.06663 -0.06673 1.94463 A42 1.29718 0.00106 0.00000 0.05455 0.05504 1.35222 A43 1.87522 0.00054 0.00000 -0.00456 -0.00400 1.87121 A44 2.25386 -0.00018 0.00000 0.00047 -0.00174 2.25212 A45 2.10401 -0.00030 0.00000 -0.00665 -0.00563 2.09838 A46 1.90393 -0.00043 0.00000 0.00111 0.00088 1.90481 A47 2.36615 0.00005 0.00000 -0.00553 -0.00543 2.36072 A48 2.01309 0.00038 0.00000 0.00437 0.00447 2.01755 A49 1.88307 0.00003 0.00000 0.00044 0.00030 1.88337 D1 0.86152 -0.00069 0.00000 -0.01249 -0.01274 0.84879 D2 -2.91658 0.00093 0.00000 0.04144 0.04136 -2.87522 D3 -1.04921 0.00086 0.00000 0.02833 0.02825 -1.02096 D4 3.00525 -0.00060 0.00000 -0.00998 -0.01011 2.99514 D5 -0.77286 0.00102 0.00000 0.04395 0.04399 -0.72887 D6 1.09452 0.00095 0.00000 0.03084 0.03088 1.12540 D7 -1.23968 -0.00063 0.00000 -0.01112 -0.01130 -1.25098 D8 1.26540 0.00099 0.00000 0.04281 0.04280 1.30820 D9 3.13278 0.00092 0.00000 0.02970 0.02969 -3.12072 D10 -0.43601 0.00101 0.00000 0.04295 0.04285 -0.39315 D11 1.69130 0.00101 0.00000 0.05105 0.05107 1.74237 D12 -2.56135 0.00079 0.00000 0.04612 0.04613 -2.51523 D13 -2.59444 0.00079 0.00000 0.04185 0.04171 -2.55273 D14 -0.46713 0.00078 0.00000 0.04995 0.04993 -0.41720 D15 1.56340 0.00057 0.00000 0.04502 0.04498 1.60838 D16 1.63960 0.00083 0.00000 0.04206 0.04198 1.68157 D17 -2.51628 0.00082 0.00000 0.05015 0.05020 -2.46608 D18 -0.48575 0.00061 0.00000 0.04522 0.04525 -0.44050 D19 -0.67145 0.00040 0.00000 -0.00142 -0.00124 -0.67268 D20 2.65876 0.00036 0.00000 0.00485 0.00501 2.66377 D21 3.11953 -0.00133 0.00000 -0.05364 -0.05378 3.06575 D22 0.16656 -0.00137 0.00000 -0.04737 -0.04753 0.11902 D23 1.19557 -0.00055 0.00000 -0.03435 -0.03424 1.16133 D24 -1.75741 -0.00059 0.00000 -0.02808 -0.02799 -1.78540 D25 -2.94084 -0.00146 0.00000 -0.05824 -0.05784 -2.99868 D26 1.39517 -0.00084 0.00000 -0.04371 -0.04348 1.35169 D27 -0.83635 -0.00107 0.00000 -0.05434 -0.05405 -0.89041 D28 1.25639 -0.00181 0.00000 -0.05578 -0.05551 1.20088 D29 -0.69079 -0.00120 0.00000 -0.04125 -0.04114 -0.73193 D30 -2.92231 -0.00142 0.00000 -0.05188 -0.05172 -2.97403 D31 -0.87330 -0.00134 0.00000 -0.05784 -0.05772 -0.93101 D32 -2.82048 -0.00073 0.00000 -0.04331 -0.04335 -2.86383 D33 1.23118 -0.00095 0.00000 -0.05394 -0.05392 1.17726 D34 0.02935 -0.00031 0.00000 -0.01239 -0.01234 0.01701 D35 -2.97328 -0.00039 0.00000 -0.00387 -0.00387 -2.97715 D36 2.98380 -0.00029 0.00000 -0.01884 -0.01877 2.96503 D37 -0.01883 -0.00036 0.00000 -0.01032 -0.01030 -0.02913 D38 0.40253 0.00023 0.00000 0.04096 0.04096 0.44349 D39 -2.94738 0.00017 0.00000 -0.00049 -0.00042 -2.94780 D40 -1.11781 -0.00092 0.00000 -0.02910 -0.02935 -1.14716 D41 -2.87913 0.00030 0.00000 0.03291 0.03299 -2.84614 D42 0.05414 0.00024 0.00000 -0.00854 -0.00839 0.04575 D43 1.88371 -0.00086 0.00000 -0.03715 -0.03732 1.84639 D44 -0.16486 -0.00053 0.00000 -0.05514 -0.05510 -0.21996 D45 -2.30109 -0.00046 0.00000 -0.05657 -0.05668 -2.35777 D46 1.96714 -0.00049 0.00000 -0.05690 -0.05700 1.91014 D47 -3.10882 -0.00047 0.00000 -0.01425 -0.01397 -3.12279 D48 1.03814 -0.00040 0.00000 -0.01568 -0.01555 1.02259 D49 -0.97682 -0.00043 0.00000 -0.01601 -0.01587 -0.99269 D50 1.33918 0.00048 0.00000 0.01743 0.01765 1.35683 D51 -0.79705 0.00055 0.00000 0.01600 0.01607 -0.78098 D52 -2.81200 0.00052 0.00000 0.01567 0.01575 -2.79625 D53 1.29192 -0.00068 0.00000 -0.02502 -0.02531 1.26661 D54 -0.72053 -0.00067 0.00000 -0.01151 -0.01112 -0.73164 D55 -2.75960 -0.00090 0.00000 -0.03028 -0.02855 -2.78816 D56 -0.85129 -0.00069 0.00000 -0.02028 -0.02176 -0.87305 D57 -2.86373 -0.00068 0.00000 -0.00677 -0.00757 -2.87130 D58 1.38038 -0.00091 0.00000 -0.02554 -0.02501 1.35537 D59 -2.87507 -0.00073 0.00000 -0.02943 -0.03030 -2.90537 D60 1.39567 -0.00072 0.00000 -0.01592 -0.01610 1.37956 D61 -0.64341 -0.00095 0.00000 -0.03469 -0.03354 -0.67695 D62 -1.94771 0.00008 0.00000 0.03000 0.03028 -1.91743 D63 0.06624 0.00010 0.00000 0.00093 0.00074 0.06698 D64 2.55285 0.00121 0.00000 0.05480 0.05495 2.60780 D65 1.17088 0.00010 0.00000 0.03134 0.03157 1.20244 D66 -3.09836 0.00012 0.00000 0.00227 0.00202 -3.09634 D67 -0.61175 0.00123 0.00000 0.05613 0.05623 -0.55552 D68 -0.01288 0.00003 0.00000 -0.00929 -0.00925 -0.02213 D69 -3.13591 0.00001 0.00000 -0.01053 -0.01044 3.13684 D70 -0.33490 0.00089 0.00000 0.03264 0.03330 -0.30160 D71 1.77701 -0.00089 0.00000 -0.02788 -0.02760 1.74941 D72 -1.70512 -0.00070 0.00000 -0.06467 -0.06416 -1.76928 D73 -2.20209 0.00161 0.00000 0.06843 0.06898 -2.13311 D74 -0.09017 -0.00017 0.00000 0.00791 0.00807 -0.08210 D75 2.71088 0.00002 0.00000 -0.02888 -0.02849 2.68239 D76 1.62070 0.00036 0.00000 0.01717 0.01726 1.63796 D77 -2.55056 -0.00141 0.00000 -0.04335 -0.04364 -2.59421 D78 0.25049 -0.00122 0.00000 -0.08015 -0.08021 0.17028 D79 2.03122 -0.00009 0.00000 -0.01006 -0.00994 2.02128 D80 -1.11632 -0.00054 0.00000 -0.02065 -0.02059 -1.13692 D81 0.08620 0.00021 0.00000 -0.01401 -0.01413 0.07206 D82 -3.06135 -0.00024 0.00000 -0.02460 -0.02479 -3.08613 D83 -2.74985 0.00003 0.00000 0.01739 0.01771 -2.73213 D84 0.38580 -0.00042 0.00000 0.00679 0.00706 0.39285 D85 -0.04372 -0.00011 0.00000 0.01423 0.01429 -0.02943 D86 3.10248 0.00025 0.00000 0.02247 0.02264 3.12512 Item Value Threshold Converged? Maximum Force 0.003935 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.249027 0.001800 NO RMS Displacement 0.051566 0.001200 NO Predicted change in Energy=-3.934320D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994325 -0.743621 0.385390 2 6 0 -0.353576 -1.093123 0.935835 3 6 0 -1.465452 -0.662429 0.197993 4 6 0 -1.400033 0.599816 -0.399921 5 6 0 -0.243105 1.346049 -0.252128 6 6 0 1.082796 0.725231 0.004169 7 1 0 1.806143 -0.995386 1.115496 8 1 0 -0.421393 -2.056065 1.472832 9 1 0 -2.419851 -1.207806 0.241837 10 1 0 -2.298872 1.043974 -0.855302 11 1 0 -0.222935 2.406952 -0.549887 12 1 0 1.609355 1.294712 0.818679 13 1 0 1.718409 0.837557 -0.916883 14 1 0 1.159691 -1.382888 -0.525279 15 6 0 -1.617360 -0.285666 3.151492 16 6 0 -0.370960 0.209557 2.485459 17 6 0 -0.656103 1.512064 2.021381 18 6 0 -2.088154 1.770231 2.293235 19 8 0 -2.630902 0.672856 2.998415 20 1 0 0.608109 -0.088130 2.881605 21 1 0 0.026222 2.341382 1.844273 22 8 0 -2.862506 2.685967 2.065691 23 8 0 -1.916679 -1.306407 3.749467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497323 0.000000 3 C 2.468241 1.402205 0.000000 4 C 2.855605 2.396948 1.398229 0.000000 5 C 2.510853 2.715331 2.393893 1.384625 0.000000 6 C 1.520092 2.497514 2.908047 2.518622 1.486311 7 H 1.120486 2.169381 3.414089 3.888537 3.398842 8 H 2.215693 1.104637 2.158123 3.393913 3.818593 9 H 3.448575 2.182723 1.100107 2.172414 3.391814 10 H 3.947145 3.399932 2.171596 1.101163 2.163619 11 H 3.504649 3.804597 3.394742 2.161895 1.102080 12 H 2.172741 3.093312 3.697309 3.320283 2.140297 13 H 2.172633 3.384259 3.691867 3.169929 2.132604 14 H 1.124867 2.123392 2.816657 3.240218 3.080510 15 C 3.831702 2.675494 2.981306 3.666584 4.016926 16 C 2.680082 2.024503 2.681562 3.088156 2.966874 17 C 3.238594 2.838473 2.950968 2.692272 2.316672 18 C 4.411462 3.612491 3.270418 3.016036 3.172224 19 O 4.687918 3.543887 3.314155 3.615115 4.089106 20 H 2.609582 2.391833 3.439658 3.908237 3.549890 21 H 3.547225 3.572860 3.736069 3.178626 2.336262 22 O 5.427764 4.674701 4.080663 3.545433 3.745521 23 O 4.484159 3.225726 3.637483 4.595436 5.084204 6 7 8 9 10 6 C 0.000000 7 H 2.172279 0.000000 8 H 3.486425 2.492919 0.000000 9 H 4.007699 4.320581 2.495741 0.000000 10 H 3.503708 4.989407 4.307596 2.507761 0.000000 11 H 2.200022 4.297273 4.904008 4.303457 2.502100 12 H 1.124722 2.317623 3.972350 4.778059 4.259028 13 H 1.124703 2.738236 4.320016 4.759342 4.023052 14 H 2.174946 1.805602 2.635420 3.665001 4.237951 15 C 4.268301 4.045905 2.717084 3.156014 4.276307 16 C 2.921665 2.840504 2.482137 3.352717 3.946363 17 C 2.777053 3.629130 3.617671 3.698010 3.345609 18 C 4.048058 4.919477 4.253434 3.631387 3.238076 19 O 4.770724 5.100567 3.828361 3.343674 3.885756 20 H 3.027626 2.318952 2.630073 4.170203 4.867923 21 H 2.667260 3.851396 4.435749 4.598675 3.791706 22 O 4.864131 6.020923 5.366320 4.322483 3.397943 23 O 5.210725 4.570989 2.825055 3.544908 5.184039 11 12 13 14 15 11 H 0.000000 12 H 2.543095 0.000000 13 H 2.523192 1.798071 0.000000 14 H 4.034246 3.029515 2.322907 0.000000 15 C 4.784853 4.283842 5.379652 4.736512 0.000000 16 C 3.750170 2.806664 4.041754 3.734075 1.497450 17 C 2.756787 2.574108 3.837533 4.261845 2.330880 18 C 3.459450 4.008990 5.066030 5.332417 2.277052 19 O 4.625564 4.808091 5.854331 5.568760 1.403377 20 H 4.323332 2.677762 4.064255 3.686122 2.250461 21 H 2.407983 2.157237 3.570570 4.557380 3.363267 22 O 3.726451 4.846460 5.770368 6.280666 3.399994 23 O 5.928089 5.271456 6.291682 5.267196 1.220277 16 17 18 19 20 16 C 0.000000 17 C 1.411807 0.000000 18 C 2.328391 1.480312 0.000000 19 O 2.363283 2.357689 1.412829 0.000000 20 H 1.097327 2.213332 3.327089 3.329255 0.000000 21 H 2.261316 1.088440 2.235702 3.343102 2.705028 22 O 3.537882 2.499645 1.220643 2.230746 4.517356 23 O 2.507012 3.538236 3.408184 2.234206 2.934610 21 22 23 21 H 0.000000 22 O 2.917622 0.000000 23 O 4.550933 4.434945 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332836 -1.022799 -0.296609 2 6 0 -1.081463 -1.266324 0.488719 3 6 0 -0.797161 -0.356721 1.517297 4 6 0 -1.075491 0.993951 1.286515 5 6 0 -1.632057 1.359838 0.072617 6 6 0 -2.437979 0.423211 -0.753421 7 1 0 -2.392460 -1.705693 -1.182944 8 1 0 -0.798687 -2.324591 0.631305 9 1 0 -0.207387 -0.660553 2.394844 10 1 0 -0.728806 1.760009 1.997519 11 1 0 -1.694699 2.422263 -0.213583 12 1 0 -2.115949 0.503085 -1.828092 13 1 0 -3.513776 0.749975 -0.724378 14 1 0 -3.201649 -1.273808 0.372333 15 6 0 1.496157 -1.143299 -0.217687 16 6 0 0.252560 -0.702565 -0.925908 17 6 0 0.313466 0.705887 -1.001747 18 6 0 1.515488 1.133428 -0.250964 19 8 0 2.218820 -0.010667 0.187737 20 1 0 -0.168067 -1.331219 -1.720889 21 1 0 -0.144686 1.373696 -1.728954 22 8 0 2.016457 2.206324 0.045505 23 8 0 1.969980 -2.228259 0.078004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2698392 0.8330590 0.6346968 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 467.3037611964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.008233 -0.005394 0.009916 Ang= -1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.456358681985E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000531525 0.001466665 0.001855249 2 6 0.001005864 -0.006428964 -0.006993056 3 6 -0.001261022 0.000540008 0.003057892 4 6 0.000270769 -0.000509764 -0.001977669 5 6 -0.003929141 0.001625057 0.004242015 6 6 0.001955308 -0.000005306 -0.001049845 7 1 -0.000417904 -0.000288067 0.000598717 8 1 0.000816778 0.001225940 0.002633562 9 1 0.000308791 -0.000453403 -0.000436272 10 1 0.000133126 -0.000184014 -0.000266909 11 1 -0.000780042 0.000207384 0.000541098 12 1 0.000933145 0.000255186 -0.000615830 13 1 -0.000654917 -0.000556233 -0.000767612 14 1 0.000813230 0.000127414 -0.000190309 15 6 -0.000572346 -0.000819444 -0.002250002 16 6 -0.000842116 0.005272782 0.005664535 17 6 0.002992582 -0.001254107 -0.005309954 18 6 -0.001461906 0.001000673 -0.001250582 19 8 -0.000470536 0.000148151 -0.000079894 20 1 -0.000274732 -0.002543309 -0.002173806 21 1 0.001651745 0.000730598 0.003784171 22 8 0.000074044 0.000701223 0.000020403 23 8 0.000240806 -0.000258471 0.000964098 ------------------------------------------------------------------- Cartesian Forces: Max 0.006993056 RMS 0.002116100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002000977 RMS 0.000689743 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05007 0.00220 0.00479 0.00614 0.00987 Eigenvalues --- 0.01134 0.01239 0.01776 0.01859 0.02120 Eigenvalues --- 0.02508 0.02784 0.03210 0.03242 0.03350 Eigenvalues --- 0.03574 0.03624 0.03789 0.03931 0.04029 Eigenvalues --- 0.04256 0.04370 0.04800 0.04971 0.05145 Eigenvalues --- 0.05827 0.06633 0.06830 0.07072 0.07119 Eigenvalues --- 0.08324 0.09607 0.09965 0.10245 0.10744 Eigenvalues --- 0.11993 0.14602 0.15255 0.17358 0.20627 Eigenvalues --- 0.22056 0.28846 0.28935 0.30418 0.32210 Eigenvalues --- 0.32843 0.36578 0.37880 0.40046 0.40060 Eigenvalues --- 0.40163 0.40436 0.40726 0.41104 0.41255 Eigenvalues --- 0.42965 0.44521 0.45658 0.50686 0.53325 Eigenvalues --- 0.64989 0.94493 0.956331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D83 D84 1 0.69998 0.41935 0.17271 -0.14612 -0.12708 D20 D19 D67 D1 D44 1 0.12431 0.11153 0.10645 -0.09649 0.09467 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05234 -0.01950 0.00058 -0.05007 2 R2 0.00029 -0.00296 -0.00593 0.00220 3 R3 0.01050 0.00155 0.00031 0.00479 4 R4 0.01141 0.00343 -0.00415 0.00614 5 R5 0.01766 -0.08429 0.00071 0.00987 6 R6 0.00721 -0.01069 0.00033 0.01134 7 R7 -0.43359 0.69998 -0.00069 0.01239 8 R8 -0.01709 0.05760 -0.00028 0.01776 9 R9 0.00626 0.00366 0.00021 0.01859 10 R10 0.11250 -0.05847 -0.00007 0.02120 11 R11 0.00648 0.00247 0.00020 0.02508 12 R12 -0.06397 -0.01927 0.00050 0.02784 13 R13 0.00667 0.00278 0.00067 0.03210 14 R14 -0.35567 0.41935 0.00013 0.03242 15 R15 0.01138 0.00086 0.00042 0.03350 16 R16 0.01138 0.00171 -0.00045 0.03574 17 R17 0.00002 -0.01921 0.00033 0.03624 18 R18 0.00584 0.00932 0.00062 0.03789 19 R19 -0.00793 0.00058 -0.00052 0.03931 20 R20 0.08539 -0.09005 -0.00048 0.04029 21 R21 0.00568 -0.01181 0.00072 0.04256 22 R22 -0.02157 0.01046 -0.00016 0.04370 23 R23 0.00384 -0.00275 -0.00054 0.04800 24 R24 -0.00953 -0.00094 -0.00092 0.04971 25 R25 -0.00785 -0.00041 -0.00067 0.05145 26 A1 0.04416 0.02366 -0.00004 0.05827 27 A2 -0.02696 0.00101 0.00004 0.06633 28 A3 0.00267 -0.01169 0.00066 0.06830 29 A4 -0.00771 -0.00049 -0.00035 0.07072 30 A5 -0.01430 -0.01154 -0.00137 0.07119 31 A6 0.00044 -0.00258 -0.00067 0.08324 32 A7 0.02407 0.04311 -0.00041 0.09607 33 A8 -0.02402 0.00772 0.00003 0.09965 34 A9 -0.02756 -0.05911 -0.00022 0.10245 35 A10 0.03454 0.03271 0.00032 0.10744 36 A11 -0.03086 -0.04772 0.00035 0.11993 37 A12 -0.00222 -0.03726 -0.00110 0.14602 38 A13 -0.04197 0.00736 -0.00080 0.15255 39 A14 0.02236 0.01903 -0.00089 0.17358 40 A15 0.01556 -0.02805 0.00002 0.20627 41 A16 0.04445 0.01238 -0.00132 0.22056 42 A17 -0.02102 -0.02067 -0.00073 0.28846 43 A18 -0.02532 0.00857 0.00129 0.28935 44 A19 0.00549 0.02134 0.00048 0.30418 45 A20 -0.01755 -0.01411 0.00000 0.32210 46 A21 -0.02507 -0.01397 -0.00085 0.32843 47 A22 0.03096 0.00881 0.00097 0.36578 48 A23 -0.04404 -0.02012 0.00009 0.37880 49 A24 -0.00927 -0.03126 0.00008 0.40046 50 A25 -0.02697 -0.00141 -0.00004 0.40060 51 A26 -0.00022 0.01198 -0.00002 0.40163 52 A27 0.02032 -0.01459 0.00030 0.40436 53 A28 0.02444 0.00364 0.00001 0.40726 54 A29 -0.00553 -0.00190 -0.00006 0.41104 55 A30 -0.01108 0.00243 -0.00091 0.41255 56 A31 0.00574 -0.00733 0.00002 0.42965 57 A32 0.01431 0.00885 0.00034 0.44521 58 A33 -0.01975 -0.00126 0.00005 0.45658 59 A34 0.05231 -0.05783 -0.00046 0.50686 60 A35 0.02479 -0.06605 0.00004 0.53325 61 A36 -0.09454 -0.02961 0.00190 0.64989 62 A37 -0.03628 0.02609 0.00018 0.94493 63 A38 0.00228 0.01021 0.00102 0.95633 64 A39 0.05152 0.05764 0.000001000.00000 65 A40 0.04310 0.00546 0.000001000.00000 66 A41 -0.08224 -0.00659 0.000001000.00000 67 A42 -0.02338 -0.08660 0.000001000.00000 68 A43 0.01526 0.00626 0.000001000.00000 69 A44 -0.00804 0.01726 0.000001000.00000 70 A45 0.01302 0.01236 0.000001000.00000 71 A46 -0.01032 -0.00549 0.000001000.00000 72 A47 0.02381 -0.00126 0.000001000.00000 73 A48 -0.01326 0.00699 0.000001000.00000 74 A49 0.02078 -0.01348 0.000001000.00000 75 D1 -0.03108 -0.09649 0.000001000.00000 76 D2 0.03765 0.05235 0.000001000.00000 77 D3 0.01309 -0.02059 0.000001000.00000 78 D4 -0.02889 -0.07938 0.000001000.00000 79 D5 0.03984 0.06946 0.000001000.00000 80 D6 0.01529 -0.00348 0.000001000.00000 81 D7 -0.04143 -0.08883 0.000001000.00000 82 D8 0.02730 0.06002 0.000001000.00000 83 D9 0.00275 -0.01292 0.000001000.00000 84 D10 -0.01643 0.00373 0.000001000.00000 85 D11 -0.00375 0.01625 0.000001000.00000 86 D12 -0.00565 0.01769 0.000001000.00000 87 D13 -0.00713 -0.01374 0.000001000.00000 88 D14 0.00555 -0.00122 0.000001000.00000 89 D15 0.00365 0.00022 0.000001000.00000 90 D16 0.00534 -0.00349 0.000001000.00000 91 D17 0.01802 0.00903 0.000001000.00000 92 D18 0.01612 0.01047 0.000001000.00000 93 D19 0.11323 0.11153 0.000001000.00000 94 D20 0.13506 0.12431 0.000001000.00000 95 D21 0.06293 -0.03259 0.000001000.00000 96 D22 0.08476 -0.01982 0.000001000.00000 97 D23 0.07153 0.02978 0.000001000.00000 98 D24 0.09336 0.04256 0.000001000.00000 99 D25 -0.13586 0.01983 0.000001000.00000 100 D26 -0.12609 0.03546 0.000001000.00000 101 D27 -0.14381 0.01291 0.000001000.00000 102 D28 -0.14423 0.00579 0.000001000.00000 103 D29 -0.13446 0.02142 0.000001000.00000 104 D30 -0.15218 -0.00113 0.000001000.00000 105 D31 -0.16982 0.00074 0.000001000.00000 106 D32 -0.16005 0.01637 0.000001000.00000 107 D33 -0.17777 -0.00618 0.000001000.00000 108 D34 -0.07256 -0.01591 0.000001000.00000 109 D35 -0.05601 -0.01882 0.000001000.00000 110 D36 -0.09340 -0.02314 0.000001000.00000 111 D37 -0.07684 -0.02605 0.000001000.00000 112 D38 0.00645 -0.09352 0.000001000.00000 113 D39 0.10287 -0.01417 0.000001000.00000 114 D40 0.07471 -0.06086 0.000001000.00000 115 D41 -0.00977 -0.09315 0.000001000.00000 116 D42 0.08665 -0.01380 0.000001000.00000 117 D43 0.05849 -0.06049 0.000001000.00000 118 D44 0.04973 0.09467 0.000001000.00000 119 D45 0.05070 0.07753 0.000001000.00000 120 D46 0.05367 0.07371 0.000001000.00000 121 D47 -0.03618 0.02198 0.000001000.00000 122 D48 -0.03522 0.00484 0.000001000.00000 123 D49 -0.03225 0.00102 0.000001000.00000 124 D50 -0.00807 0.06573 0.000001000.00000 125 D51 -0.00710 0.04859 0.000001000.00000 126 D52 -0.00413 0.04476 0.000001000.00000 127 D53 -0.11423 0.05269 0.000001000.00000 128 D54 -0.11977 0.04535 0.000001000.00000 129 D55 -0.12976 0.06003 0.000001000.00000 130 D56 -0.11896 0.03175 0.000001000.00000 131 D57 -0.12449 0.02441 0.000001000.00000 132 D58 -0.13449 0.03909 0.000001000.00000 133 D59 -0.13920 0.03132 0.000001000.00000 134 D60 -0.14473 0.02398 0.000001000.00000 135 D61 -0.15473 0.03866 0.000001000.00000 136 D62 0.05763 0.02376 0.000001000.00000 137 D63 0.09429 -0.06237 0.000001000.00000 138 D64 0.13668 0.09083 0.000001000.00000 139 D65 0.07595 0.03938 0.000001000.00000 140 D66 0.11260 -0.04675 0.000001000.00000 141 D67 0.15499 0.10645 0.000001000.00000 142 D68 -0.09729 0.03372 0.000001000.00000 143 D69 -0.11236 0.02107 0.000001000.00000 144 D70 0.06383 -0.01323 0.000001000.00000 145 D71 -0.00234 -0.01550 0.000001000.00000 146 D72 0.06114 0.09215 0.000001000.00000 147 D73 0.01087 0.06732 0.000001000.00000 148 D74 -0.05531 0.06506 0.000001000.00000 149 D75 0.00818 0.17271 0.000001000.00000 150 D76 -0.01047 -0.07213 0.000001000.00000 151 D77 -0.07664 -0.07439 0.000001000.00000 152 D78 -0.01316 0.03326 0.000001000.00000 153 D79 0.01779 -0.04175 0.000001000.00000 154 D80 0.03686 -0.02270 0.000001000.00000 155 D81 -0.00117 -0.04839 0.000001000.00000 156 D82 0.01790 -0.02934 0.000001000.00000 157 D83 -0.05245 -0.14612 0.000001000.00000 158 D84 -0.03338 -0.12708 0.000001000.00000 159 D85 0.06141 0.00901 0.000001000.00000 160 D86 0.04613 -0.00579 0.000001000.00000 RFO step: Lambda0=6.662957710D-06 Lambda=-5.98435467D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.678 Iteration 1 RMS(Cart)= 0.05601215 RMS(Int)= 0.00145192 Iteration 2 RMS(Cart)= 0.00159851 RMS(Int)= 0.00071689 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00071688 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82953 -0.00022 0.00000 -0.01214 -0.01182 2.81771 R2 2.87256 0.00063 0.00000 0.00248 0.00253 2.87508 R3 2.11741 0.00015 0.00000 0.00046 0.00046 2.11787 R4 2.12569 0.00020 0.00000 0.00153 0.00153 2.12722 R5 2.64978 0.00017 0.00000 -0.00712 -0.00711 2.64268 R6 2.08746 0.00016 0.00000 -0.00430 -0.00430 2.08316 R7 3.82576 0.00197 0.00000 0.14231 0.14195 3.96771 R8 2.64227 0.00118 0.00000 -0.00527 -0.00459 2.63768 R9 2.07890 -0.00006 0.00000 0.00008 0.00008 2.07898 R10 2.61656 0.00062 0.00000 0.01069 0.01132 2.62788 R11 2.08090 -0.00007 0.00000 -0.00036 -0.00036 2.08054 R12 2.80872 0.00200 0.00000 0.01317 0.01286 2.82158 R13 2.08263 0.00004 0.00000 -0.00053 -0.00053 2.08210 R14 4.37788 -0.00156 0.00000 -0.19340 -0.19357 4.18431 R15 2.12542 0.00012 0.00000 -0.00131 -0.00131 2.12410 R16 2.12538 0.00020 0.00000 0.00030 0.00030 2.12568 R17 2.82977 0.00028 0.00000 -0.01253 -0.01231 2.81747 R18 2.65200 0.00118 0.00000 0.00999 0.00991 2.66190 R19 2.30599 0.00063 0.00000 0.00082 0.00082 2.30681 R20 2.66793 -0.00020 0.00000 -0.00483 -0.00515 2.66277 R21 2.07365 -0.00034 0.00000 -0.00622 -0.00622 2.06742 R22 2.79738 0.00104 0.00000 0.01200 0.01189 2.80928 R23 2.05685 0.00098 0.00000 0.00493 0.00493 2.06179 R24 2.66986 0.00056 0.00000 -0.00320 -0.00349 2.66638 R25 2.30668 0.00048 0.00000 0.00008 0.00008 2.30676 A1 1.94995 0.00011 0.00000 0.00715 0.00735 1.95730 A2 1.93931 0.00005 0.00000 -0.00272 -0.00279 1.93652 A3 1.87266 -0.00014 0.00000 -0.00211 -0.00219 1.87048 A4 1.91597 0.00008 0.00000 0.00372 0.00363 1.91960 A5 1.91512 -0.00009 0.00000 -0.00561 -0.00562 1.90950 A6 1.86849 -0.00002 0.00000 -0.00105 -0.00102 1.86747 A7 2.03608 0.00056 0.00000 0.01514 0.01388 2.04996 A8 2.02356 0.00023 0.00000 0.00969 0.00857 2.03213 A9 1.71017 -0.00037 0.00000 -0.02182 -0.02146 1.68871 A10 2.06562 0.00015 0.00000 0.01882 0.01804 2.08366 A11 1.77044 -0.00101 0.00000 -0.03290 -0.03295 1.73749 A12 1.76022 -0.00021 0.00000 -0.02027 -0.01991 1.74030 A13 2.05465 0.00030 0.00000 0.00029 0.00024 2.05490 A14 2.11143 -0.00021 0.00000 -0.00025 -0.00023 2.11120 A15 2.10037 -0.00005 0.00000 0.00110 0.00111 2.10148 A16 2.07143 -0.00029 0.00000 -0.00243 -0.00188 2.06954 A17 2.09760 0.00013 0.00000 0.00445 0.00415 2.10176 A18 2.10457 0.00014 0.00000 -0.00307 -0.00336 2.10121 A19 2.13965 -0.00045 0.00000 -0.01382 -0.01580 2.12386 A20 2.10048 0.00035 0.00000 0.00405 0.00444 2.10492 A21 1.56521 0.00074 0.00000 0.05506 0.05550 1.62071 A22 2.01789 -0.00001 0.00000 -0.00123 -0.00093 2.01696 A23 1.59054 0.00008 0.00000 0.02877 0.02922 1.61975 A24 1.77157 -0.00048 0.00000 -0.04201 -0.04214 1.72943 A25 1.97679 0.00019 0.00000 0.00203 0.00153 1.97833 A26 1.91229 -0.00002 0.00000 0.00173 0.00189 1.91418 A27 1.91216 -0.00012 0.00000 -0.00366 -0.00353 1.90863 A28 1.90819 -0.00032 0.00000 0.00272 0.00284 1.91103 A29 1.89781 0.00023 0.00000 -0.00423 -0.00406 1.89375 A30 1.85241 0.00003 0.00000 0.00132 0.00125 1.85367 A31 1.90365 -0.00007 0.00000 -0.00246 -0.00213 1.90152 A32 2.34445 -0.00017 0.00000 0.00525 0.00506 2.34952 A33 2.03491 0.00024 0.00000 -0.00262 -0.00281 2.03209 A34 1.70601 -0.00072 0.00000 -0.02885 -0.02808 1.67792 A35 1.92172 0.00080 0.00000 -0.00794 -0.00905 1.91267 A36 1.66504 -0.00116 0.00000 -0.03846 -0.03795 1.62709 A37 1.85793 -0.00004 0.00000 0.00837 0.00779 1.86572 A38 2.08560 0.00047 0.00000 0.01300 0.01120 2.09680 A39 2.15215 0.00029 0.00000 0.02660 0.02604 2.17819 A40 1.79309 -0.00001 0.00000 0.02926 0.02805 1.82114 A41 1.94463 -0.00158 0.00000 -0.08110 -0.08107 1.86356 A42 1.35222 0.00177 0.00000 0.09660 0.09835 1.45057 A43 1.87121 0.00059 0.00000 -0.00321 -0.00277 1.86844 A44 2.25212 -0.00050 0.00000 -0.01467 -0.01895 2.23317 A45 2.09838 -0.00031 0.00000 -0.00481 -0.00318 2.09520 A46 1.90481 -0.00063 0.00000 -0.00232 -0.00247 1.90234 A47 2.36072 -0.00015 0.00000 -0.00701 -0.00694 2.35378 A48 2.01755 0.00078 0.00000 0.00928 0.00935 2.02690 A49 1.88337 0.00016 0.00000 0.00098 0.00081 1.88417 D1 0.84879 -0.00083 0.00000 -0.03762 -0.03782 0.81096 D2 -2.87522 0.00076 0.00000 0.04079 0.04084 -2.83438 D3 -1.02096 0.00038 0.00000 0.00835 0.00861 -1.01235 D4 2.99514 -0.00062 0.00000 -0.02963 -0.02984 2.96530 D5 -0.72887 0.00098 0.00000 0.04878 0.04882 -0.68004 D6 1.12540 0.00059 0.00000 0.01634 0.01659 1.14199 D7 -1.25098 -0.00070 0.00000 -0.03361 -0.03385 -1.28483 D8 1.30820 0.00090 0.00000 0.04480 0.04482 1.35302 D9 -3.12072 0.00051 0.00000 0.01236 0.01259 -3.10814 D10 -0.39315 0.00103 0.00000 0.06910 0.06915 -0.32400 D11 1.74237 0.00074 0.00000 0.07530 0.07529 1.81767 D12 -2.51523 0.00069 0.00000 0.07580 0.07587 -2.43936 D13 -2.55273 0.00083 0.00000 0.06492 0.06493 -2.48780 D14 -0.41720 0.00054 0.00000 0.07112 0.07107 -0.34614 D15 1.60838 0.00050 0.00000 0.07162 0.07164 1.68002 D16 1.68157 0.00087 0.00000 0.06731 0.06735 1.74892 D17 -2.46608 0.00058 0.00000 0.07351 0.07349 -2.39259 D18 -0.44050 0.00053 0.00000 0.07400 0.07406 -0.36644 D19 -0.67268 0.00044 0.00000 0.01115 0.01139 -0.66130 D20 2.66377 0.00023 0.00000 0.00446 0.00472 2.66849 D21 3.06575 -0.00123 0.00000 -0.06605 -0.06639 2.99937 D22 0.11902 -0.00144 0.00000 -0.07274 -0.07306 0.04596 D23 1.16133 -0.00038 0.00000 -0.02807 -0.02811 1.13322 D24 -1.78540 -0.00059 0.00000 -0.03477 -0.03478 -1.82019 D25 -2.99868 -0.00087 0.00000 -0.06421 -0.06401 -3.06269 D26 1.35169 -0.00074 0.00000 -0.05839 -0.05803 1.29366 D27 -0.89041 -0.00077 0.00000 -0.06463 -0.06416 -0.95457 D28 1.20088 -0.00107 0.00000 -0.06437 -0.06410 1.13678 D29 -0.73193 -0.00094 0.00000 -0.05856 -0.05812 -0.79005 D30 -2.97403 -0.00097 0.00000 -0.06479 -0.06426 -3.03829 D31 -0.93101 -0.00080 0.00000 -0.06577 -0.06586 -0.99688 D32 -2.86383 -0.00067 0.00000 -0.05996 -0.05988 -2.92371 D33 1.17726 -0.00070 0.00000 -0.06619 -0.06602 1.11124 D34 0.01701 -0.00055 0.00000 -0.02126 -0.02131 -0.00430 D35 -2.97715 -0.00042 0.00000 -0.01289 -0.01289 -2.99004 D36 2.96503 -0.00036 0.00000 -0.01477 -0.01483 2.95020 D37 -0.02913 -0.00023 0.00000 -0.00639 -0.00641 -0.03554 D38 0.44349 0.00047 0.00000 0.05233 0.05215 0.49564 D39 -2.94780 -0.00003 0.00000 -0.00149 -0.00164 -2.94945 D40 -1.14716 -0.00010 0.00000 -0.01692 -0.01653 -1.16369 D41 -2.84614 0.00034 0.00000 0.04457 0.04438 -2.80176 D42 0.04575 -0.00017 0.00000 -0.00925 -0.00941 0.03634 D43 1.84639 -0.00023 0.00000 -0.02467 -0.02429 1.82210 D44 -0.21996 -0.00088 0.00000 -0.07707 -0.07686 -0.29682 D45 -2.35777 -0.00076 0.00000 -0.08270 -0.08246 -2.44022 D46 1.91014 -0.00074 0.00000 -0.08343 -0.08325 1.82689 D47 -3.12279 -0.00045 0.00000 -0.02643 -0.02646 3.13393 D48 1.02259 -0.00032 0.00000 -0.03206 -0.03206 0.99052 D49 -0.99269 -0.00031 0.00000 -0.03278 -0.03286 -1.02554 D50 1.35683 0.00004 0.00000 0.00636 0.00622 1.36304 D51 -0.78098 0.00017 0.00000 0.00072 0.00062 -0.78036 D52 -2.79625 0.00018 0.00000 0.00000 -0.00018 -2.79643 D53 1.26661 -0.00100 0.00000 -0.05502 -0.05569 1.21092 D54 -0.73164 -0.00100 0.00000 -0.03229 -0.03238 -0.76403 D55 -2.78816 -0.00131 0.00000 -0.06222 -0.05914 -2.84730 D56 -0.87305 -0.00056 0.00000 -0.04245 -0.04428 -0.91733 D57 -2.87130 -0.00057 0.00000 -0.01973 -0.02098 -2.89228 D58 1.35537 -0.00088 0.00000 -0.04966 -0.04774 1.30764 D59 -2.90537 -0.00052 0.00000 -0.04283 -0.04433 -2.94970 D60 1.37956 -0.00052 0.00000 -0.02011 -0.02103 1.35854 D61 -0.67695 -0.00083 0.00000 -0.05004 -0.04778 -0.72473 D62 -1.91743 -0.00067 0.00000 0.01001 0.01081 -1.90662 D63 0.06698 -0.00009 0.00000 -0.00726 -0.00751 0.05946 D64 2.60780 0.00101 0.00000 0.06936 0.06975 2.67755 D65 1.20244 -0.00037 0.00000 0.01985 0.02041 1.22286 D66 -3.09634 0.00021 0.00000 0.00258 0.00209 -3.09425 D67 -0.55552 0.00131 0.00000 0.07919 0.07935 -0.47616 D68 -0.02213 0.00006 0.00000 -0.00288 -0.00282 -0.02494 D69 3.13684 -0.00018 0.00000 -0.01086 -0.01056 3.12628 D70 -0.30160 0.00108 0.00000 0.06099 0.06197 -0.23963 D71 1.74941 -0.00045 0.00000 -0.01805 -0.01759 1.73182 D72 -1.76928 -0.00114 0.00000 -0.08521 -0.08360 -1.85288 D73 -2.13311 0.00159 0.00000 0.09321 0.09399 -2.03912 D74 -0.08210 0.00006 0.00000 0.01417 0.01443 -0.06767 D75 2.68239 -0.00062 0.00000 -0.05299 -0.05157 2.63082 D76 1.63796 0.00037 0.00000 0.01916 0.01899 1.65696 D77 -2.59421 -0.00117 0.00000 -0.05988 -0.06056 -2.65477 D78 0.17028 -0.00185 0.00000 -0.12704 -0.12657 0.04372 D79 2.02128 -0.00051 0.00000 -0.02394 -0.02398 1.99730 D80 -1.13692 -0.00068 0.00000 -0.02821 -0.02847 -1.16539 D81 0.07206 -0.00005 0.00000 -0.01704 -0.01717 0.05489 D82 -3.08613 -0.00022 0.00000 -0.02131 -0.02167 -3.10780 D83 -2.73213 0.00064 0.00000 0.04564 0.04668 -2.68545 D84 0.39285 0.00047 0.00000 0.04137 0.04219 0.43504 D85 -0.02943 0.00001 0.00000 0.01205 0.01210 -0.01733 D86 3.12512 0.00015 0.00000 0.01553 0.01579 3.14092 Item Value Threshold Converged? Maximum Force 0.002001 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.235357 0.001800 NO RMS Displacement 0.055994 0.001200 NO Predicted change in Energy=-3.570232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005011 -0.742016 0.374402 2 6 0 -0.328015 -1.138272 0.912278 3 6 0 -1.459640 -0.705726 0.213727 4 6 0 -1.431061 0.575282 -0.339857 5 6 0 -0.289793 1.350288 -0.164694 6 6 0 1.059068 0.732927 0.005121 7 1 0 1.819966 -0.984165 1.104642 8 1 0 -0.368547 -2.085916 1.473999 9 1 0 -2.400372 -1.274824 0.252186 10 1 0 -2.342167 1.015614 -0.773609 11 1 0 -0.293290 2.420807 -0.425341 12 1 0 1.634445 1.298195 0.787969 13 1 0 1.631512 0.856063 -0.955326 14 1 0 1.190983 -1.364754 -0.544706 15 6 0 -1.642741 -0.262237 3.104254 16 6 0 -0.363943 0.222735 2.510643 17 6 0 -0.606571 1.521196 2.020096 18 6 0 -2.052393 1.800957 2.223392 19 8 0 -2.641915 0.708000 2.893307 20 1 0 0.593550 -0.125296 2.909379 21 1 0 0.101424 2.345943 1.925608 22 8 0 -2.793450 2.735513 1.963562 23 8 0 -1.984893 -1.275484 3.692815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491069 0.000000 3 C 2.470149 1.398444 0.000000 4 C 2.860050 2.391824 1.395798 0.000000 5 C 2.518903 2.711874 2.395608 1.390614 0.000000 6 C 1.521429 2.499663 2.908114 2.518849 1.493116 7 H 1.120731 2.162076 3.409850 3.884279 3.392929 8 H 2.214010 1.102362 2.164185 3.391310 3.807757 9 H 3.448978 2.179227 1.100149 2.170938 3.394045 10 H 3.951049 3.396799 2.171795 1.100975 2.166800 11 H 3.511213 3.802299 3.397644 2.169744 1.101799 12 H 2.174784 3.130987 3.730793 3.345432 2.147783 13 H 2.171298 3.362300 3.655283 3.136398 2.135596 14 H 1.125677 2.116944 2.834668 3.268152 3.115856 15 C 3.833128 2.701981 2.930078 3.550795 3.888023 16 C 2.714461 2.099620 2.708951 3.064046 2.904186 17 C 3.229184 2.894413 2.991635 2.672810 2.214242 18 C 4.385565 3.651242 3.267042 2.908362 3.002135 19 O 4.663421 3.561929 3.252160 3.455015 3.911059 20 H 2.641165 2.421532 3.437882 3.891965 3.522438 21 H 3.571862 3.653904 3.831467 3.258232 2.348135 22 O 5.389521 4.710603 4.084494 3.439249 3.566037 23 O 4.498441 3.239669 3.564347 4.471522 4.964717 6 7 8 9 10 6 C 0.000000 7 H 2.176308 0.000000 8 H 3.484474 2.477875 0.000000 9 H 4.007471 4.315369 2.505795 0.000000 10 H 3.500675 4.985006 4.308875 2.510329 0.000000 11 H 2.205245 4.289584 4.891186 4.307729 2.508736 12 H 1.124028 2.311681 3.991844 4.815313 4.281567 13 H 1.124862 2.768650 4.307795 4.717505 3.981030 14 H 2.172551 1.805773 2.650920 3.679803 4.266345 15 C 4.230218 4.063246 2.758099 3.119877 4.142454 16 C 2.926242 2.864071 2.530716 3.389742 3.915142 17 C 2.730540 3.605964 3.655973 3.763105 3.327566 18 C 3.967694 4.899354 4.301710 3.669764 3.111711 19 O 4.694626 5.096188 3.871512 3.311413 3.691985 20 H 3.063979 2.344958 2.613422 4.164812 4.846082 21 H 2.684618 3.836273 4.479531 4.708426 3.876426 22 O 4.763164 5.988101 5.419041 4.377913 3.264018 23 O 5.186376 4.610906 2.862257 3.465624 5.032466 11 12 13 14 15 11 H 0.000000 12 H 2.539397 0.000000 13 H 2.536567 1.798490 0.000000 14 H 4.067897 3.010645 2.301022 0.000000 15 C 4.634413 4.305819 5.333997 4.749784 0.000000 16 C 3.668312 2.849171 4.049183 3.777972 1.490938 17 C 2.624425 2.567104 3.782137 4.258887 2.330167 18 C 3.239513 3.988230 4.956635 5.310704 2.280461 19 O 4.411709 4.802920 5.752920 5.550437 1.408619 20 H 4.288296 2.758654 4.120240 3.718049 2.248939 21 H 2.385029 2.177648 3.586181 4.588994 3.351704 22 O 3.472276 4.801474 5.624281 6.243341 3.407611 23 O 5.786475 5.306747 6.263153 5.296295 1.220713 16 17 18 19 20 16 C 0.000000 17 C 1.409079 0.000000 18 C 2.328982 1.486605 0.000000 19 O 2.360312 2.359324 1.410985 0.000000 20 H 1.094034 2.223073 3.343956 3.341089 0.000000 21 H 2.250965 1.091051 2.241564 3.338444 2.704999 22 O 3.537775 2.502039 1.220685 2.235665 4.533274 23 O 2.503931 3.538245 3.410022 2.237208 2.930029 21 22 23 21 H 0.000000 22 O 2.921216 0.000000 23 O 4.537673 4.442092 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.379902 -0.927143 -0.308916 2 6 0 -1.158511 -1.285845 0.467501 3 6 0 -0.784173 -0.433135 1.510766 4 6 0 -0.949775 0.939483 1.319066 5 6 0 -1.469361 1.384088 0.108214 6 6 0 -2.397839 0.542178 -0.703274 7 1 0 -2.477715 -1.569959 -1.221746 8 1 0 -0.916276 -2.359273 0.532893 9 1 0 -0.215014 -0.810201 2.373441 10 1 0 -0.541161 1.657348 2.046975 11 1 0 -1.447729 2.454443 -0.152236 12 1 0 -2.141675 0.644701 -1.792910 13 1 0 -3.440884 0.946832 -0.586535 14 1 0 -3.267589 -1.149303 0.346681 15 6 0 1.445293 -1.164919 -0.244036 16 6 0 0.239072 -0.695121 -0.983778 17 6 0 0.307994 0.711569 -1.028270 18 6 0 1.500603 1.114862 -0.237681 19 8 0 2.170036 -0.044653 0.207585 20 1 0 -0.208666 -1.323178 -1.759654 21 1 0 -0.091591 1.379078 -1.793224 22 8 0 2.006320 2.181045 0.074693 23 8 0 1.902130 -2.259717 0.043816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2616482 0.8555470 0.6489588 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 468.6896183472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999798 -0.013848 -0.003858 0.014036 Ang= -2.30 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) = -0.488022205012E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-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 0.001000839 0.002343595 0.000765944 2 6 0.000005094 -0.004321188 -0.003610191 3 6 -0.001713541 0.000875575 0.002424709 4 6 0.000650270 0.000618632 -0.002977530 5 6 0.000417211 -0.000542470 0.004425874 6 6 -0.000418593 0.000980568 -0.001961124 7 1 -0.000188771 0.000099455 0.000449814 8 1 0.000217921 0.000394334 0.001935598 9 1 0.000102047 -0.000311330 -0.000284076 10 1 -0.000044696 -0.000212882 -0.000129994 11 1 -0.000915033 -0.000170142 -0.000597286 12 1 0.000554124 0.000143694 -0.000631985 13 1 -0.000772893 -0.000414210 -0.000491207 14 1 0.000905602 -0.000033358 -0.000032256 15 6 -0.001913281 0.000094872 -0.001267692 16 6 -0.000426929 0.000444882 0.004807682 17 6 0.001176873 0.000585398 -0.005429154 18 6 -0.000522805 0.000279529 0.000913678 19 8 0.000364991 0.000104664 -0.000227442 20 1 0.000393905 -0.001460498 -0.001450899 21 1 0.001022710 0.000357536 0.002958429 22 8 0.000115153 -0.000529089 0.000197749 23 8 -0.000010197 0.000672434 0.000211361 ------------------------------------------------------------------- Cartesian Forces: Max 0.005429154 RMS 0.001559528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001889943 RMS 0.000506386 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04995 0.00324 0.00494 0.00744 0.00989 Eigenvalues --- 0.01137 0.01244 0.01777 0.01858 0.02123 Eigenvalues --- 0.02527 0.02789 0.03193 0.03270 0.03349 Eigenvalues --- 0.03606 0.03635 0.03787 0.03936 0.04031 Eigenvalues --- 0.04257 0.04381 0.04806 0.04996 0.05130 Eigenvalues --- 0.05823 0.06632 0.06821 0.07065 0.07087 Eigenvalues --- 0.08311 0.09714 0.09947 0.10259 0.10745 Eigenvalues --- 0.11988 0.14619 0.15251 0.17415 0.20614 Eigenvalues --- 0.22108 0.28870 0.28956 0.30418 0.32199 Eigenvalues --- 0.32838 0.36542 0.37897 0.40047 0.40061 Eigenvalues --- 0.40163 0.40438 0.40727 0.41109 0.41255 Eigenvalues --- 0.42980 0.44527 0.45673 0.50687 0.53278 Eigenvalues --- 0.64942 0.94493 0.956411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D83 D84 1 0.69577 0.42481 0.17309 -0.14933 -0.12984 D20 D19 D67 D1 D44 1 0.12543 0.11223 0.10401 -0.09728 0.09563 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05274 -0.02125 -0.00016 -0.04995 2 R2 0.00219 -0.00461 0.00309 0.00324 3 R3 0.00823 0.00155 0.00020 0.00494 4 R4 0.00904 0.00341 -0.00294 0.00744 5 R5 0.02051 -0.08168 0.00013 0.00989 6 R6 0.00525 -0.01061 -0.00023 0.01137 7 R7 -0.42274 0.69577 -0.00041 0.01244 8 R8 -0.01871 0.05839 -0.00012 0.01777 9 R9 0.00489 0.00366 0.00017 0.01858 10 R10 0.11568 -0.05996 0.00001 0.02123 11 R11 0.00503 0.00248 0.00051 0.02527 12 R12 -0.06186 -0.01829 0.00069 0.02789 13 R13 0.00516 0.00275 0.00022 0.03193 14 R14 -0.38630 0.42481 -0.00042 0.03270 15 R15 0.00877 0.00089 0.00005 0.03349 16 R16 0.00890 0.00173 0.00003 0.03606 17 R17 0.00056 -0.01826 0.00003 0.03635 18 R18 0.00954 0.00855 0.00039 0.03787 19 R19 -0.00612 0.00059 -0.00037 0.03936 20 R20 0.08563 -0.09022 -0.00056 0.04031 21 R21 0.00390 -0.01166 -0.00063 0.04257 22 R22 -0.01882 0.01019 0.00043 0.04381 23 R23 0.00342 -0.00286 -0.00098 0.04806 24 R24 -0.00751 -0.00177 -0.00100 0.04996 25 R25 -0.00612 -0.00040 -0.00058 0.05130 26 A1 0.04493 0.02323 0.00023 0.05823 27 A2 -0.02620 0.00038 -0.00049 0.06632 28 A3 0.00100 -0.01084 0.00030 0.06821 29 A4 -0.00875 -0.00001 -0.00012 0.07065 30 A5 -0.01427 -0.01187 -0.00031 0.07087 31 A6 0.00156 -0.00266 -0.00044 0.08311 32 A7 0.02038 0.04017 0.00041 0.09714 33 A8 -0.02547 0.00321 0.00036 0.09947 34 A9 -0.02479 -0.05792 -0.00048 0.10259 35 A10 0.03213 0.02770 0.00086 0.10745 36 A11 -0.03094 -0.04672 0.00082 0.11988 37 A12 0.00143 -0.03608 0.00047 0.14619 38 A13 -0.04303 0.00987 0.00002 0.15251 39 A14 0.02289 0.01781 -0.00020 0.17415 40 A15 0.01688 -0.02935 -0.00058 0.20614 41 A16 0.04116 0.01163 0.00157 0.22108 42 A17 -0.01918 -0.02026 0.00129 0.28870 43 A18 -0.02383 0.00900 -0.00143 0.28956 44 A19 0.00468 0.02273 -0.00007 0.30418 45 A20 -0.01851 -0.01094 -0.00005 0.32199 46 A21 -0.01560 -0.01613 0.00081 0.32838 47 A22 0.03145 0.00802 0.00028 0.36542 48 A23 -0.03715 -0.01955 -0.00043 0.37897 49 A24 -0.00756 -0.03137 0.00005 0.40047 50 A25 -0.03000 0.00139 -0.00004 0.40061 51 A26 0.00162 0.01105 0.00004 0.40163 52 A27 0.01920 -0.01540 0.00077 0.40438 53 A28 0.02325 0.00331 0.00019 0.40727 54 A29 -0.00316 -0.00330 -0.00055 0.41109 55 A30 -0.00972 0.00283 -0.00004 0.41255 56 A31 0.00701 -0.00630 0.00070 0.42980 57 A32 0.01019 0.00822 -0.00085 0.44527 58 A33 -0.01702 -0.00177 0.00083 0.45673 59 A34 0.05677 -0.06002 -0.00042 0.50687 60 A35 0.01977 -0.06569 0.00037 0.53278 61 A36 -0.09079 -0.02459 0.00205 0.64942 62 A37 -0.03672 0.02462 -0.00023 0.94493 63 A38 0.00103 0.00344 -0.00056 0.95641 64 A39 0.04980 0.05239 0.000001000.00000 65 A40 0.04617 0.00538 0.000001000.00000 66 A41 -0.08887 -0.00360 0.000001000.00000 67 A42 0.00010 -0.09211 0.000001000.00000 68 A43 0.01612 0.00624 0.000001000.00000 69 A44 -0.01659 0.02454 0.000001000.00000 70 A45 0.01506 0.01282 0.000001000.00000 71 A46 -0.01047 -0.00511 0.000001000.00000 72 A47 0.01908 -0.00130 0.000001000.00000 73 A48 -0.00831 0.00671 0.000001000.00000 74 A49 0.01910 -0.01435 0.000001000.00000 75 D1 -0.02499 -0.09728 0.000001000.00000 76 D2 0.03781 0.05124 0.000001000.00000 77 D3 0.01961 -0.02073 0.000001000.00000 78 D4 -0.02309 -0.08011 0.000001000.00000 79 D5 0.03971 0.06841 0.000001000.00000 80 D6 0.02150 -0.00356 0.000001000.00000 81 D7 -0.03469 -0.08939 0.000001000.00000 82 D8 0.02811 0.05913 0.000001000.00000 83 D9 0.00990 -0.01285 0.000001000.00000 84 D10 -0.01168 0.00106 0.000001000.00000 85 D11 -0.00141 0.01453 0.000001000.00000 86 D12 -0.00125 0.01541 0.000001000.00000 87 D13 -0.00337 -0.01598 0.000001000.00000 88 D14 0.00690 -0.00251 0.000001000.00000 89 D15 0.00706 -0.00163 0.000001000.00000 90 D16 0.00828 -0.00574 0.000001000.00000 91 D17 0.01855 0.00773 0.000001000.00000 92 D18 0.01871 0.00861 0.000001000.00000 93 D19 0.10834 0.11223 0.000001000.00000 94 D20 0.12614 0.12543 0.000001000.00000 95 D21 0.06082 -0.03372 0.000001000.00000 96 D22 0.07861 -0.02052 0.000001000.00000 97 D23 0.06775 0.02981 0.000001000.00000 98 D24 0.08554 0.04302 0.000001000.00000 99 D25 -0.13633 0.02238 0.000001000.00000 100 D26 -0.12502 0.03697 0.000001000.00000 101 D27 -0.14233 0.01418 0.000001000.00000 102 D28 -0.14394 0.00643 0.000001000.00000 103 D29 -0.13264 0.02102 0.000001000.00000 104 D30 -0.14995 -0.00177 0.000001000.00000 105 D31 -0.16889 0.00256 0.000001000.00000 106 D32 -0.15758 0.01715 0.000001000.00000 107 D33 -0.17489 -0.00564 0.000001000.00000 108 D34 -0.08032 -0.01528 0.000001000.00000 109 D35 -0.06486 -0.01880 0.000001000.00000 110 D36 -0.09729 -0.02312 0.000001000.00000 111 D37 -0.08183 -0.02664 0.000001000.00000 112 D38 0.02976 -0.09393 0.000001000.00000 113 D39 0.10468 -0.01437 0.000001000.00000 114 D40 0.08283 -0.06318 0.000001000.00000 115 D41 0.01473 -0.09311 0.000001000.00000 116 D42 0.08965 -0.01355 0.000001000.00000 117 D43 0.06781 -0.06235 0.000001000.00000 118 D44 0.03161 0.09563 0.000001000.00000 119 D45 0.03325 0.07791 0.000001000.00000 120 D46 0.03402 0.07458 0.000001000.00000 121 D47 -0.03183 0.02312 0.000001000.00000 122 D48 -0.03018 0.00540 0.000001000.00000 123 D49 -0.02942 0.00207 0.000001000.00000 124 D50 -0.00949 0.06677 0.000001000.00000 125 D51 -0.00785 0.04904 0.000001000.00000 126 D52 -0.00708 0.04571 0.000001000.00000 127 D53 -0.11544 0.05139 0.000001000.00000 128 D54 -0.11752 0.04351 0.000001000.00000 129 D55 -0.13053 0.05582 0.000001000.00000 130 D56 -0.11544 0.03172 0.000001000.00000 131 D57 -0.11752 0.02385 0.000001000.00000 132 D58 -0.13053 0.03616 0.000001000.00000 133 D59 -0.13901 0.03172 0.000001000.00000 134 D60 -0.14109 0.02384 0.000001000.00000 135 D61 -0.15410 0.03616 0.000001000.00000 136 D62 0.06363 0.02408 0.000001000.00000 137 D63 0.09715 -0.06288 0.000001000.00000 138 D64 0.13571 0.08820 0.000001000.00000 139 D65 0.08334 0.03989 0.000001000.00000 140 D66 0.11686 -0.04706 0.000001000.00000 141 D67 0.15542 0.10401 0.000001000.00000 142 D68 -0.09623 0.03382 0.000001000.00000 143 D69 -0.11207 0.02117 0.000001000.00000 144 D70 0.06844 -0.01854 0.000001000.00000 145 D71 -0.00437 -0.01766 0.000001000.00000 146 D72 0.03656 0.08992 0.000001000.00000 147 D73 0.01236 0.06463 0.000001000.00000 148 D74 -0.06045 0.06550 0.000001000.00000 149 D75 -0.01952 0.17309 0.000001000.00000 150 D76 -0.00795 -0.07615 0.000001000.00000 151 D77 -0.08076 -0.07527 0.000001000.00000 152 D78 -0.03983 0.03231 0.000001000.00000 153 D79 0.02430 -0.04092 0.000001000.00000 154 D80 0.04328 -0.02143 0.000001000.00000 155 D81 0.00441 -0.04818 0.000001000.00000 156 D82 0.02339 -0.02869 0.000001000.00000 157 D83 -0.02300 -0.14933 0.000001000.00000 158 D84 -0.00402 -0.12984 0.000001000.00000 159 D85 0.05733 0.00863 0.000001000.00000 160 D86 0.04196 -0.00667 0.000001000.00000 RFO step: Lambda0=4.996087717D-07 Lambda=-2.66890365D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05789319 RMS(Int)= 0.00165579 Iteration 2 RMS(Cart)= 0.00190573 RMS(Int)= 0.00066713 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00066712 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81771 0.00189 0.00000 -0.00253 -0.00257 2.81515 R2 2.87508 0.00030 0.00000 0.00234 0.00211 2.87720 R3 2.11787 0.00013 0.00000 0.00099 0.00099 2.11886 R4 2.12722 0.00019 0.00000 0.00144 0.00144 2.12866 R5 2.64268 0.00087 0.00000 -0.00706 -0.00688 2.63580 R6 2.08316 0.00064 0.00000 -0.00152 -0.00152 2.08164 R7 3.96771 0.00054 0.00000 0.12770 0.12736 4.09507 R8 2.63768 0.00106 0.00000 -0.00154 -0.00093 2.63675 R9 2.07898 0.00006 0.00000 0.00062 0.00062 2.07960 R10 2.62788 0.00021 0.00000 0.00886 0.00925 2.63713 R11 2.08054 0.00000 0.00000 -0.00038 -0.00038 2.08016 R12 2.82158 -0.00080 0.00000 -0.00766 -0.00786 2.81372 R13 2.08210 -0.00002 0.00000 0.00125 0.00125 2.08335 R14 4.18431 0.00015 0.00000 -0.09732 -0.09722 4.08709 R15 2.12410 -0.00008 0.00000 -0.00154 -0.00154 2.12256 R16 2.12568 -0.00002 0.00000 0.00129 0.00129 2.12697 R17 2.81747 0.00093 0.00000 -0.00642 -0.00633 2.81113 R18 2.66190 -0.00051 0.00000 0.00178 0.00175 2.66366 R19 2.30681 -0.00045 0.00000 -0.00025 -0.00025 2.30656 R20 2.66277 0.00126 0.00000 0.00083 0.00062 2.66339 R21 2.06742 0.00028 0.00000 -0.00379 -0.00379 2.06363 R22 2.80928 0.00047 0.00000 0.00695 0.00689 2.81617 R23 2.06179 0.00068 0.00000 0.00497 0.00497 2.06676 R24 2.66638 -0.00061 0.00000 -0.00683 -0.00695 2.65942 R25 2.30676 -0.00052 0.00000 -0.00077 -0.00077 2.30599 A1 1.95730 -0.00006 0.00000 0.01333 0.01229 1.96959 A2 1.93652 0.00015 0.00000 -0.00498 -0.00462 1.93190 A3 1.87048 0.00009 0.00000 -0.00276 -0.00252 1.86795 A4 1.91960 0.00016 0.00000 0.00077 0.00100 1.92060 A5 1.90950 -0.00027 0.00000 -0.00483 -0.00444 1.90506 A6 1.86747 -0.00009 0.00000 -0.00242 -0.00259 1.86488 A7 2.04996 -0.00029 0.00000 0.01787 0.01680 2.06676 A8 2.03213 0.00072 0.00000 0.00850 0.00739 2.03952 A9 1.68871 -0.00033 0.00000 -0.01628 -0.01623 1.67248 A10 2.08366 0.00011 0.00000 0.01323 0.01199 2.09566 A11 1.73749 -0.00014 0.00000 -0.02842 -0.02859 1.70890 A12 1.74030 -0.00059 0.00000 -0.03311 -0.03251 1.70780 A13 2.05490 0.00003 0.00000 0.00089 0.00059 2.05548 A14 2.11120 -0.00007 0.00000 -0.00101 -0.00093 2.11027 A15 2.10148 0.00010 0.00000 0.00289 0.00295 2.10443 A16 2.06954 -0.00013 0.00000 -0.00402 -0.00410 2.06544 A17 2.10176 -0.00015 0.00000 -0.00014 -0.00016 2.10160 A18 2.10121 0.00025 0.00000 0.00352 0.00357 2.10478 A19 2.12386 0.00024 0.00000 -0.00745 -0.00913 2.11473 A20 2.10492 -0.00038 0.00000 -0.01932 -0.01904 2.08588 A21 1.62071 0.00050 0.00000 0.04537 0.04542 1.66613 A22 2.01696 -0.00009 0.00000 0.01292 0.01302 2.02997 A23 1.61975 0.00015 0.00000 0.02668 0.02661 1.64636 A24 1.72943 0.00012 0.00000 -0.02629 -0.02595 1.70348 A25 1.97833 0.00042 0.00000 0.00045 -0.00074 1.97758 A26 1.91418 -0.00010 0.00000 0.00236 0.00270 1.91687 A27 1.90863 -0.00009 0.00000 -0.00639 -0.00609 1.90254 A28 1.91103 -0.00027 0.00000 0.00909 0.00938 1.92042 A29 1.89375 -0.00008 0.00000 -0.00742 -0.00703 1.88672 A30 1.85367 0.00010 0.00000 0.00185 0.00170 1.85537 A31 1.90152 0.00021 0.00000 0.00154 0.00164 1.90316 A32 2.34952 0.00021 0.00000 0.00465 0.00455 2.35407 A33 2.03209 -0.00041 0.00000 -0.00605 -0.00614 2.02595 A34 1.67792 0.00018 0.00000 -0.00228 -0.00163 1.67630 A35 1.91267 0.00009 0.00000 -0.01563 -0.01705 1.89562 A36 1.62709 -0.00076 0.00000 -0.04633 -0.04558 1.58151 A37 1.86572 -0.00049 0.00000 0.00183 0.00153 1.86725 A38 2.09680 0.00064 0.00000 0.01933 0.01838 2.11518 A39 2.17819 0.00021 0.00000 0.01762 0.01642 2.19461 A40 1.82114 -0.00001 0.00000 0.02560 0.02430 1.84545 A41 1.86356 -0.00005 0.00000 -0.06729 -0.06662 1.79693 A42 1.45057 0.00099 0.00000 0.09250 0.09425 1.54481 A43 1.86844 -0.00028 0.00000 -0.00264 -0.00253 1.86592 A44 2.23317 -0.00026 0.00000 -0.02849 -0.03171 2.20146 A45 2.09520 0.00011 0.00000 0.00250 0.00315 2.09835 A46 1.90234 0.00031 0.00000 0.00076 0.00066 1.90300 A47 2.35378 0.00014 0.00000 -0.00063 -0.00059 2.35319 A48 2.02690 -0.00045 0.00000 0.00001 0.00004 2.02694 A49 1.88417 0.00029 0.00000 0.00021 0.00011 1.88429 D1 0.81096 -0.00086 0.00000 -0.07070 -0.07099 0.73997 D2 -2.83438 0.00024 0.00000 0.01141 0.01156 -2.82282 D3 -1.01235 -0.00043 0.00000 -0.03321 -0.03266 -1.04501 D4 2.96530 -0.00058 0.00000 -0.06370 -0.06416 2.90114 D5 -0.68004 0.00052 0.00000 0.01842 0.01839 -0.66166 D6 1.14199 -0.00015 0.00000 -0.02620 -0.02582 1.11616 D7 -1.28483 -0.00055 0.00000 -0.07087 -0.07116 -1.35599 D8 1.35302 0.00055 0.00000 0.01125 0.01138 1.36440 D9 -3.10814 -0.00012 0.00000 -0.03337 -0.03283 -3.14097 D10 -0.32400 0.00070 0.00000 0.09760 0.09774 -0.22626 D11 1.81767 0.00057 0.00000 0.11146 0.11142 1.92909 D12 -2.43936 0.00059 0.00000 0.11137 0.11151 -2.32785 D13 -2.48780 0.00043 0.00000 0.09398 0.09415 -2.39365 D14 -0.34614 0.00029 0.00000 0.10784 0.10784 -0.23830 D15 1.68002 0.00031 0.00000 0.10775 0.10793 1.78795 D16 1.74892 0.00060 0.00000 0.09932 0.09933 1.84826 D17 -2.39259 0.00047 0.00000 0.11317 0.11302 -2.27957 D18 -0.36644 0.00049 0.00000 0.11309 0.11311 -0.25333 D19 -0.66130 0.00072 0.00000 0.03187 0.03205 -0.62924 D20 2.66849 0.00039 0.00000 0.01502 0.01549 2.68398 D21 2.99937 -0.00059 0.00000 -0.05141 -0.05192 2.94745 D22 0.04596 -0.00093 0.00000 -0.06826 -0.06848 -0.02252 D23 1.13322 0.00017 0.00000 0.00189 0.00126 1.13448 D24 -1.82019 -0.00017 0.00000 -0.01496 -0.01530 -1.83549 D25 -3.06269 -0.00131 0.00000 -0.07164 -0.07172 -3.13441 D26 1.29366 -0.00088 0.00000 -0.06881 -0.06859 1.22507 D27 -0.95457 -0.00077 0.00000 -0.05968 -0.05991 -1.01448 D28 1.13678 -0.00089 0.00000 -0.07944 -0.07909 1.05769 D29 -0.79005 -0.00045 0.00000 -0.07661 -0.07596 -0.86601 D30 -3.03829 -0.00034 0.00000 -0.06748 -0.06728 -3.10557 D31 -0.99688 -0.00078 0.00000 -0.07452 -0.07466 -1.07154 D32 -2.92371 -0.00035 0.00000 -0.07169 -0.07153 -2.99524 D33 1.11124 -0.00023 0.00000 -0.06257 -0.06285 1.04839 D34 -0.00430 -0.00040 0.00000 -0.02217 -0.02208 -0.02638 D35 -2.99004 -0.00020 0.00000 -0.01783 -0.01753 -3.00757 D36 2.95020 -0.00009 0.00000 -0.00586 -0.00601 2.94419 D37 -0.03554 0.00012 0.00000 -0.00151 -0.00146 -0.03700 D38 0.49564 0.00078 0.00000 0.05505 0.05495 0.55059 D39 -2.94945 -0.00011 0.00000 0.00247 0.00312 -2.94633 D40 -1.16369 0.00027 0.00000 -0.00396 -0.00350 -1.16719 D41 -2.80176 0.00054 0.00000 0.05037 0.05005 -2.75171 D42 0.03634 -0.00035 0.00000 -0.00221 -0.00179 0.03456 D43 1.82210 0.00003 0.00000 -0.00864 -0.00840 1.81370 D44 -0.29682 -0.00087 0.00000 -0.09361 -0.09354 -0.39035 D45 -2.44022 -0.00083 0.00000 -0.10373 -0.10354 -2.54377 D46 1.82689 -0.00076 0.00000 -0.10674 -0.10670 1.72019 D47 3.13393 0.00004 0.00000 -0.03843 -0.03817 3.09576 D48 0.99052 0.00007 0.00000 -0.04854 -0.04818 0.94235 D49 -1.02554 0.00014 0.00000 -0.05156 -0.05134 -1.07688 D50 1.36304 -0.00016 0.00000 -0.02421 -0.02460 1.33844 D51 -0.78036 -0.00012 0.00000 -0.03433 -0.03461 -0.81497 D52 -2.79643 -0.00005 0.00000 -0.03734 -0.03777 -2.83420 D53 1.21092 -0.00045 0.00000 -0.06549 -0.06653 1.14439 D54 -0.76403 -0.00010 0.00000 -0.04633 -0.04668 -0.81070 D55 -2.84730 -0.00049 0.00000 -0.07256 -0.07027 -2.91757 D56 -0.91733 -0.00075 0.00000 -0.06442 -0.06602 -0.98335 D57 -2.89228 -0.00040 0.00000 -0.04526 -0.04616 -2.93844 D58 1.30764 -0.00079 0.00000 -0.07149 -0.06976 1.23788 D59 -2.94970 -0.00070 0.00000 -0.07950 -0.08078 -3.03048 D60 1.35854 -0.00036 0.00000 -0.06034 -0.06093 1.29761 D61 -0.72473 -0.00075 0.00000 -0.08657 -0.08452 -0.80926 D62 -1.90662 -0.00034 0.00000 -0.00001 0.00111 -1.90551 D63 0.05946 -0.00029 0.00000 -0.01720 -0.01742 0.04204 D64 2.67755 0.00033 0.00000 0.05205 0.05255 2.73010 D65 1.22286 -0.00003 0.00000 0.01570 0.01649 1.23934 D66 -3.09425 0.00002 0.00000 -0.00148 -0.00204 -3.09629 D67 -0.47616 0.00063 0.00000 0.06777 0.06793 -0.40823 D68 -0.02494 0.00006 0.00000 0.00437 0.00451 -0.02044 D69 3.12628 -0.00019 0.00000 -0.00820 -0.00770 3.11858 D70 -0.23963 0.00060 0.00000 0.07980 0.07999 -0.15964 D71 1.73182 0.00042 0.00000 0.01448 0.01471 1.74654 D72 -1.85288 -0.00061 0.00000 -0.05254 -0.05074 -1.90361 D73 -2.03912 0.00057 0.00000 0.08776 0.08785 -1.95127 D74 -0.06767 0.00040 0.00000 0.02244 0.02258 -0.04509 D75 2.63082 -0.00064 0.00000 -0.04458 -0.04287 2.58794 D76 1.65696 -0.00023 0.00000 0.01410 0.01337 1.67033 D77 -2.65477 -0.00040 0.00000 -0.05122 -0.05190 -2.70667 D78 0.04372 -0.00143 0.00000 -0.11825 -0.11735 -0.07364 D79 1.99730 -0.00050 0.00000 -0.02275 -0.02312 1.97418 D80 -1.16539 -0.00042 0.00000 -0.01362 -0.01423 -1.17962 D81 0.05489 -0.00033 0.00000 -0.02060 -0.02066 0.03424 D82 -3.10780 -0.00026 0.00000 -0.01147 -0.01176 -3.11956 D83 -2.68545 0.00070 0.00000 0.04935 0.05062 -2.63484 D84 0.43504 0.00078 0.00000 0.05849 0.05951 0.49455 D85 -0.01733 0.00015 0.00000 0.00957 0.00954 -0.00779 D86 3.14092 0.00008 0.00000 0.00237 0.00252 -3.13975 Item Value Threshold Converged? Maximum Force 0.001890 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.204074 0.001800 NO RMS Displacement 0.057817 0.001200 NO Predicted change in Energy=-1.817350D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025095 -0.722688 0.371251 2 6 0 -0.298620 -1.174342 0.884114 3 6 0 -1.448701 -0.744527 0.222256 4 6 0 -1.452849 0.549157 -0.300472 5 6 0 -0.324449 1.346493 -0.104460 6 6 0 1.036562 0.748448 -0.020892 7 1 0 1.831664 -0.926272 1.123054 8 1 0 -0.313924 -2.108880 1.467065 9 1 0 -2.374762 -1.338169 0.254608 10 1 0 -2.376261 0.978218 -0.718702 11 1 0 -0.371791 2.422198 -0.341178 12 1 0 1.668876 1.330590 0.702221 13 1 0 1.528048 0.855620 -1.027770 14 1 0 1.258508 -1.348712 -0.535651 15 6 0 -1.691923 -0.241269 3.069494 16 6 0 -0.375291 0.213053 2.547011 17 6 0 -0.560856 1.514482 2.038804 18 6 0 -2.007785 1.837056 2.191103 19 8 0 -2.654677 0.757999 2.821717 20 1 0 0.559555 -0.190276 2.941870 21 1 0 0.183793 2.315453 2.029486 22 8 0 -2.710159 2.794147 1.908745 23 8 0 -2.092884 -1.242951 3.640176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489711 0.000000 3 C 2.478374 1.394805 0.000000 4 C 2.865136 2.388709 1.395306 0.000000 5 C 2.515766 2.707868 2.396466 1.395511 0.000000 6 C 1.522546 2.509754 2.909403 2.512976 1.488957 7 H 1.121253 2.157949 3.406650 3.871865 3.364680 8 H 2.217050 1.101557 2.167655 3.389173 3.795972 9 H 3.457086 2.175656 1.100476 2.172564 3.397075 10 H 3.956046 3.393984 2.171088 1.100773 2.173213 11 H 3.514136 3.800235 3.391952 2.163013 1.102460 12 H 2.177141 3.190424 3.775680 3.370637 2.150426 13 H 2.168242 3.333580 3.603341 3.083606 2.127252 14 H 1.126437 2.114423 2.875490 3.317932 3.155283 15 C 3.859335 2.754597 2.901584 3.469668 3.803283 16 C 2.751477 2.167018 2.733798 3.063047 2.884020 17 C 3.209502 2.938001 3.031705 2.683229 2.162797 18 C 4.366063 3.701078 3.294466 2.859123 2.888578 19 O 4.662396 3.610990 3.235608 3.352025 3.786661 20 H 2.666134 2.437049 3.425870 3.887069 3.524662 21 H 3.561998 3.704492 3.910830 3.350687 2.398107 22 O 5.355758 4.755449 4.117977 3.391379 3.440976 23 O 4.547344 3.289372 3.513627 4.376071 4.884146 6 7 8 9 10 6 C 0.000000 7 H 2.178413 0.000000 8 H 3.493158 2.473956 0.000000 9 H 4.008366 4.314844 2.512190 0.000000 10 H 3.491003 4.972503 4.308247 2.512565 0.000000 11 H 2.210765 4.267486 4.878910 4.302001 2.499100 12 H 1.123210 2.301526 4.043072 4.865556 4.301898 13 H 1.125543 2.809513 4.290142 4.657158 3.918442 14 H 2.170787 1.805067 2.657305 3.718234 4.319683 15 C 4.239653 4.083323 2.820395 3.097264 4.038056 16 C 2.978943 2.862930 2.561527 3.414569 3.905668 17 C 2.716781 3.538366 3.676495 3.822464 3.344715 18 C 3.917402 4.849544 4.354745 3.737210 3.056198 19 O 4.658944 5.084238 3.941218 3.326007 3.558171 20 H 3.144311 2.338384 2.572753 4.141165 4.835719 21 H 2.717861 3.747783 4.487623 4.800557 3.986805 22 O 4.684689 5.923427 5.475098 4.463709 3.211319 23 O 5.211767 4.673143 2.938867 3.398617 4.900379 11 12 13 14 15 11 H 0.000000 12 H 2.538624 0.000000 13 H 2.556358 1.799527 0.000000 14 H 4.112841 2.979830 2.274624 0.000000 15 C 4.524322 4.401101 5.325312 4.788376 0.000000 16 C 3.636203 2.971659 4.100567 3.822462 1.487587 17 C 2.554214 2.606142 3.768487 4.258613 2.329012 18 C 3.071044 3.998889 4.881237 5.315353 2.278327 19 O 4.240876 4.849044 5.685355 5.569844 1.409547 20 H 4.297770 2.925688 4.217809 3.731442 2.255669 21 H 2.437235 2.221949 3.644852 4.600114 3.337178 22 O 3.266262 4.772175 5.508486 6.236079 3.405568 23 O 5.678614 5.422686 6.269359 5.355422 1.220579 16 17 18 19 20 16 C 0.000000 17 C 1.409407 0.000000 18 C 2.330042 1.490252 0.000000 19 O 2.359667 2.359937 1.407305 0.000000 20 H 1.092028 2.230930 3.356331 3.353348 0.000000 21 H 2.236178 1.093683 2.248999 3.333197 2.693013 22 O 3.538508 2.504788 1.220278 2.232150 4.545895 23 O 2.503014 3.537646 3.404923 2.233671 2.937888 21 22 23 21 H 0.000000 22 O 2.935760 0.000000 23 O 4.521041 4.435881 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.412493 -0.849691 -0.353500 2 6 0 -1.231375 -1.311608 0.428058 3 6 0 -0.791753 -0.525800 1.493290 4 6 0 -0.876594 0.860248 1.357091 5 6 0 -1.363762 1.379388 0.156835 6 6 0 -2.381763 0.644634 -0.643665 7 1 0 -2.503425 -1.425347 -1.311394 8 1 0 -1.016710 -2.391951 0.413660 9 1 0 -0.246963 -0.972913 2.338477 10 1 0 -0.428584 1.522941 2.113284 11 1 0 -1.268131 2.458690 -0.046585 12 1 0 -2.206569 0.816395 -1.739752 13 1 0 -3.391983 1.083801 -0.412505 14 1 0 -3.327186 -1.088472 0.259020 15 6 0 1.432725 -1.164944 -0.256675 16 6 0 0.250524 -0.695976 -1.028287 17 6 0 0.303917 0.712282 -1.047949 18 6 0 1.485881 1.112644 -0.233379 19 8 0 2.144003 -0.045505 0.220573 20 1 0 -0.216098 -1.327295 -1.787382 21 1 0 -0.055131 1.360111 -1.852650 22 8 0 1.982863 2.177336 0.096044 23 8 0 1.894251 -2.257208 0.032748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2589219 0.8629174 0.6551120 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 469.1245587263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 -0.014734 -0.001501 0.006732 Ang= -1.86 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) = -0.504517403238E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000442832 0.000985761 0.001214791 2 6 -0.000035023 -0.001413443 -0.000550965 3 6 -0.000128144 -0.000740637 0.001835527 4 6 0.002153171 0.001874254 -0.001994520 5 6 -0.004151370 0.001355587 0.001980241 6 6 0.001258830 -0.000797481 -0.001475843 7 1 -0.000227252 0.000204948 0.000316709 8 1 0.000204526 -0.000150794 0.000456880 9 1 -0.000003748 0.000136966 -0.000015265 10 1 0.000065564 0.000210753 0.000282052 11 1 0.000519910 -0.000059075 -0.000785551 12 1 -0.000031723 0.000264778 -0.000277800 13 1 -0.000312651 -0.000062217 -0.000232728 14 1 0.000698351 -0.000056149 0.000225647 15 6 -0.000312350 -0.000512362 -0.000214704 16 6 -0.001569783 0.000360904 0.000636153 17 6 0.001404868 -0.000964738 -0.001238168 18 6 0.000614927 0.000816622 0.000586954 19 8 -0.000278256 -0.000612569 0.000265541 20 1 0.000004821 -0.000824086 -0.000448898 21 1 -0.000229925 -0.000323647 -0.000642295 22 8 -0.000147448 0.000862874 -0.000195755 23 8 0.000059873 -0.000556250 0.000271999 ------------------------------------------------------------------- Cartesian Forces: Max 0.004151370 RMS 0.000956655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002132173 RMS 0.000418125 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04973 0.00194 0.00508 0.00887 0.00997 Eigenvalues --- 0.01142 0.01243 0.01783 0.01858 0.02127 Eigenvalues --- 0.02534 0.02777 0.03166 0.03314 0.03345 Eigenvalues --- 0.03611 0.03671 0.03781 0.03938 0.04027 Eigenvalues --- 0.04260 0.04375 0.04800 0.05006 0.05114 Eigenvalues --- 0.05809 0.06617 0.06806 0.07036 0.07064 Eigenvalues --- 0.08290 0.09770 0.09933 0.10294 0.10739 Eigenvalues --- 0.11970 0.14600 0.15240 0.17412 0.20599 Eigenvalues --- 0.22083 0.28870 0.28889 0.30393 0.32156 Eigenvalues --- 0.32816 0.36487 0.37881 0.40047 0.40060 Eigenvalues --- 0.40163 0.40435 0.40731 0.41109 0.41255 Eigenvalues --- 0.42983 0.44513 0.45656 0.50688 0.53203 Eigenvalues --- 0.64810 0.94492 0.956441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D83 D84 1 0.69135 0.42991 0.17211 -0.15333 -0.13366 D20 D19 D67 A42 D44 1 0.12577 0.11203 0.10162 -0.09925 0.09739 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05440 -0.02377 -0.00049 -0.04973 2 R2 0.00427 -0.00712 0.00180 0.00194 3 R3 0.00565 0.00154 -0.00026 0.00508 4 R4 0.00622 0.00339 0.00019 0.00887 5 R5 0.02410 -0.07933 0.00023 0.00997 6 R6 0.00348 -0.01055 0.00011 0.01142 7 R7 -0.42220 0.69135 -0.00021 0.01243 8 R8 -0.01918 0.05822 -0.00050 0.01783 9 R9 0.00336 0.00366 0.00045 0.01858 10 R10 0.11976 -0.06169 0.00042 0.02127 11 R11 0.00339 0.00250 -0.00012 0.02534 12 R12 -0.06136 -0.01661 0.00009 0.02777 13 R13 0.00358 0.00267 -0.00031 0.03166 14 R14 -0.40379 0.42991 0.00103 0.03314 15 R15 0.00586 0.00094 -0.00029 0.03345 16 R16 0.00612 0.00174 0.00061 0.03611 17 R17 0.00252 -0.01774 0.00088 0.03671 18 R18 0.01228 0.00787 0.00035 0.03781 19 R19 -0.00417 0.00059 -0.00034 0.03938 20 R20 0.08595 -0.08960 -0.00042 0.04027 21 R21 0.00243 -0.01152 0.00053 0.04260 22 R22 -0.01671 0.01020 -0.00012 0.04375 23 R23 0.00261 -0.00299 -0.00139 0.04800 24 R24 -0.00563 -0.00214 -0.00110 0.05006 25 R25 -0.00420 -0.00038 -0.00081 0.05114 26 A1 0.04578 0.02101 0.00019 0.05809 27 A2 -0.02520 0.00046 0.00018 0.06617 28 A3 -0.00099 -0.00959 0.00064 0.06806 29 A4 -0.00994 0.00088 -0.00073 0.07036 30 A5 -0.01436 -0.01161 0.00002 0.07064 31 A6 0.00281 -0.00299 -0.00050 0.08290 32 A7 0.01532 0.03701 -0.00010 0.09770 33 A8 -0.02677 -0.00110 0.00008 0.09933 34 A9 -0.01876 -0.05661 0.00027 0.10294 35 A10 0.02932 0.02212 -0.00021 0.10739 36 A11 -0.02916 -0.04560 -0.00028 0.11970 37 A12 0.00531 -0.03470 0.00101 0.14600 38 A13 -0.04488 0.01165 -0.00029 0.15240 39 A14 0.02382 0.01703 0.00024 0.17412 40 A15 0.01887 -0.03032 0.00055 0.20599 41 A16 0.03798 0.01010 -0.00017 0.22083 42 A17 -0.01781 -0.01943 -0.00069 0.28870 43 A18 -0.02177 0.00972 0.00044 0.28889 44 A19 0.00306 0.02481 0.00011 0.30393 45 A20 -0.02166 -0.00784 0.00026 0.32156 46 A21 -0.00804 -0.01863 0.00033 0.32816 47 A22 0.03290 0.00687 0.00045 0.36487 48 A23 -0.03033 -0.01906 -0.00119 0.37881 49 A24 -0.00277 -0.03125 0.00005 0.40047 50 A25 -0.03374 0.00458 0.00035 0.40060 51 A26 0.00404 0.00955 0.00016 0.40163 52 A27 0.01768 -0.01588 0.00013 0.40435 53 A28 0.02207 0.00261 -0.00101 0.40731 54 A29 -0.00037 -0.00470 -0.00013 0.41109 55 A30 -0.00824 0.00328 0.00035 0.41255 56 A31 0.00929 -0.00602 0.00086 0.42983 57 A32 0.00484 0.00793 -0.00005 0.44513 58 A33 -0.01418 -0.00195 0.00118 0.45656 59 A34 0.06556 -0.06359 0.00154 0.50688 60 A35 0.01344 -0.06418 0.00103 0.53203 61 A36 -0.08437 -0.01906 0.00175 0.64810 62 A37 -0.03764 0.02380 0.00044 0.94492 63 A38 0.00102 -0.00193 0.00108 0.95644 64 A39 0.04537 0.04619 0.000001000.00000 65 A40 0.04666 0.00625 0.000001000.00000 66 A41 -0.08949 0.00011 0.000001000.00000 67 A42 0.02107 -0.09925 0.000001000.00000 68 A43 0.01725 0.00518 0.000001000.00000 69 A44 -0.02731 0.03202 0.000001000.00000 70 A45 0.01661 0.01481 0.000001000.00000 71 A46 -0.00988 -0.00454 0.000001000.00000 72 A47 0.01422 -0.00157 0.000001000.00000 73 A48 -0.00415 0.00629 0.000001000.00000 74 A49 0.01705 -0.01498 0.000001000.00000 75 D1 -0.01799 -0.09689 0.000001000.00000 76 D2 0.03288 0.05062 0.000001000.00000 77 D3 0.02319 -0.01969 0.000001000.00000 78 D4 -0.01645 -0.07991 0.000001000.00000 79 D5 0.03443 0.06760 0.000001000.00000 80 D6 0.02473 -0.00270 0.000001000.00000 81 D7 -0.02691 -0.08869 0.000001000.00000 82 D8 0.02396 0.05882 0.000001000.00000 83 D9 0.01427 -0.01149 0.000001000.00000 84 D10 -0.00902 -0.00242 0.000001000.00000 85 D11 -0.00140 0.01148 0.000001000.00000 86 D12 0.00105 0.01171 0.000001000.00000 87 D13 -0.00187 -0.01896 0.000001000.00000 88 D14 0.00575 -0.00506 0.000001000.00000 89 D15 0.00820 -0.00483 0.000001000.00000 90 D16 0.00886 -0.00904 0.000001000.00000 91 D17 0.01648 0.00486 0.000001000.00000 92 D18 0.01893 0.00508 0.000001000.00000 93 D19 0.10288 0.11203 0.000001000.00000 94 D20 0.11555 0.12577 0.000001000.00000 95 D21 0.06429 -0.03479 0.000001000.00000 96 D22 0.07696 -0.02106 0.000001000.00000 97 D23 0.06797 0.02894 0.000001000.00000 98 D24 0.08064 0.04268 0.000001000.00000 99 D25 -0.13263 0.02401 0.000001000.00000 100 D26 -0.12120 0.03877 0.000001000.00000 101 D27 -0.13756 0.01465 0.000001000.00000 102 D28 -0.13855 0.00731 0.000001000.00000 103 D29 -0.12711 0.02207 0.000001000.00000 104 D30 -0.14347 -0.00205 0.000001000.00000 105 D31 -0.16309 0.00434 0.000001000.00000 106 D32 -0.15165 0.01911 0.000001000.00000 107 D33 -0.16801 -0.00502 0.000001000.00000 108 D34 -0.08856 -0.01533 0.000001000.00000 109 D35 -0.07544 -0.01902 0.000001000.00000 110 D36 -0.10064 -0.02416 0.000001000.00000 111 D37 -0.08752 -0.02785 0.000001000.00000 112 D38 0.05317 -0.09458 0.000001000.00000 113 D39 0.10629 -0.01559 0.000001000.00000 114 D40 0.09353 -0.06499 0.000001000.00000 115 D41 0.04042 -0.09366 0.000001000.00000 116 D42 0.09354 -0.01467 0.000001000.00000 117 D43 0.08078 -0.06408 0.000001000.00000 118 D44 0.01538 0.09739 0.000001000.00000 119 D45 0.01772 0.07965 0.000001000.00000 120 D46 0.01588 0.07698 0.000001000.00000 121 D47 -0.02575 0.02382 0.000001000.00000 122 D48 -0.02341 0.00608 0.000001000.00000 123 D49 -0.02525 0.00341 0.000001000.00000 124 D50 -0.01254 0.06777 0.000001000.00000 125 D51 -0.01019 0.05003 0.000001000.00000 126 D52 -0.01204 0.04736 0.000001000.00000 127 D53 -0.11381 0.05070 0.000001000.00000 128 D54 -0.11416 0.04269 0.000001000.00000 129 D55 -0.12709 0.05243 0.000001000.00000 130 D56 -0.11088 0.03132 0.000001000.00000 131 D57 -0.11123 0.02332 0.000001000.00000 132 D58 -0.12415 0.03305 0.000001000.00000 133 D59 -0.13829 0.03273 0.000001000.00000 134 D60 -0.13864 0.02473 0.000001000.00000 135 D61 -0.15157 0.03446 0.000001000.00000 136 D62 0.07063 0.02372 0.000001000.00000 137 D63 0.10049 -0.06302 0.000001000.00000 138 D64 0.12959 0.08561 0.000001000.00000 139 D65 0.09134 0.03973 0.000001000.00000 140 D66 0.12119 -0.04701 0.000001000.00000 141 D67 0.15030 0.10162 0.000001000.00000 142 D68 -0.09421 0.03354 0.000001000.00000 143 D69 -0.11051 0.02093 0.000001000.00000 144 D70 0.07034 -0.02586 0.000001000.00000 145 D71 -0.00337 -0.02102 0.000001000.00000 146 D72 0.01724 0.08551 0.000001000.00000 147 D73 0.00696 0.06074 0.000001000.00000 148 D74 -0.06675 0.06558 0.000001000.00000 149 D75 -0.04614 0.17211 0.000001000.00000 150 D76 -0.00745 -0.08010 0.000001000.00000 151 D77 -0.08116 -0.07526 0.000001000.00000 152 D78 -0.06055 0.03128 0.000001000.00000 153 D79 0.03280 -0.03926 0.000001000.00000 154 D80 0.05288 -0.01959 0.000001000.00000 155 D81 0.01201 -0.04811 0.000001000.00000 156 D82 0.03209 -0.02845 0.000001000.00000 157 D83 0.00824 -0.15333 0.000001000.00000 158 D84 0.02832 -0.13366 0.000001000.00000 159 D85 0.05152 0.00852 0.000001000.00000 160 D86 0.03550 -0.00698 0.000001000.00000 RFO step: Lambda0=4.913231086D-06 Lambda=-1.27890335D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05920675 RMS(Int)= 0.00162218 Iteration 2 RMS(Cart)= 0.00219993 RMS(Int)= 0.00043837 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00043837 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81515 0.00081 0.00000 -0.00562 -0.00577 2.80938 R2 2.87720 0.00032 0.00000 0.00292 0.00287 2.88007 R3 2.11886 0.00001 0.00000 0.00177 0.00177 2.12063 R4 2.12866 -0.00001 0.00000 0.00040 0.00040 2.12905 R5 2.63580 0.00017 0.00000 -0.00835 -0.00820 2.62760 R6 2.08164 0.00037 0.00000 0.00177 0.00177 2.08341 R7 4.09507 -0.00105 0.00000 0.01692 0.01677 4.11185 R8 2.63675 0.00213 0.00000 0.00952 0.00986 2.64661 R9 2.07960 -0.00007 0.00000 0.00064 0.00064 2.08024 R10 2.63713 -0.00186 0.00000 -0.00931 -0.00914 2.62800 R11 2.08016 -0.00008 0.00000 -0.00008 -0.00008 2.08008 R12 2.81372 0.00124 0.00000 0.01194 0.01204 2.82576 R13 2.08335 0.00009 0.00000 0.00042 0.00042 2.08377 R14 4.08709 -0.00029 0.00000 0.01266 0.01264 4.09973 R15 2.12256 -0.00006 0.00000 -0.00124 -0.00124 2.12132 R16 2.12697 0.00007 0.00000 0.00130 0.00130 2.12827 R17 2.81113 0.00037 0.00000 -0.00065 -0.00073 2.81040 R18 2.66366 0.00026 0.00000 0.00526 0.00548 2.66913 R19 2.30656 0.00056 0.00000 0.00090 0.00090 2.30746 R20 2.66339 0.00060 0.00000 -0.01186 -0.01242 2.65098 R21 2.06363 0.00015 0.00000 0.00174 0.00174 2.06537 R22 2.81617 0.00009 0.00000 -0.00075 -0.00083 2.81534 R23 2.06676 -0.00039 0.00000 -0.00021 -0.00021 2.06655 R24 2.65942 0.00109 0.00000 0.00904 0.00925 2.66867 R25 2.30599 0.00081 0.00000 0.00078 0.00078 2.30677 A1 1.96959 0.00002 0.00000 0.00831 0.00646 1.97605 A2 1.93190 -0.00006 0.00000 -0.00493 -0.00425 1.92765 A3 1.86795 0.00018 0.00000 0.00081 0.00122 1.86918 A4 1.92060 0.00023 0.00000 -0.00367 -0.00333 1.91727 A5 1.90506 -0.00031 0.00000 0.00293 0.00367 1.90873 A6 1.86488 -0.00007 0.00000 -0.00385 -0.00413 1.86075 A7 2.06676 -0.00020 0.00000 0.01935 0.01860 2.08536 A8 2.03952 0.00012 0.00000 -0.00053 -0.00057 2.03895 A9 1.67248 -0.00020 0.00000 -0.01619 -0.01663 1.65586 A10 2.09566 0.00030 0.00000 -0.00044 -0.00070 2.09496 A11 1.70890 -0.00014 0.00000 -0.01302 -0.01291 1.69599 A12 1.70780 -0.00018 0.00000 -0.01394 -0.01352 1.69428 A13 2.05548 0.00014 0.00000 0.01012 0.00966 2.06515 A14 2.11027 0.00004 0.00000 -0.00181 -0.00159 2.10868 A15 2.10443 -0.00016 0.00000 -0.00786 -0.00764 2.09679 A16 2.06544 0.00008 0.00000 -0.00106 -0.00150 2.06394 A17 2.10160 0.00012 0.00000 -0.00118 -0.00099 2.10061 A18 2.10478 -0.00024 0.00000 0.00276 0.00298 2.10777 A19 2.11473 -0.00008 0.00000 -0.00888 -0.00913 2.10560 A20 2.08588 0.00030 0.00000 0.01867 0.01864 2.10452 A21 1.66613 0.00021 0.00000 0.01443 0.01401 1.68014 A22 2.02997 -0.00033 0.00000 -0.01248 -0.01220 2.01778 A23 1.64636 -0.00058 0.00000 -0.01604 -0.01635 1.63001 A24 1.70348 0.00069 0.00000 0.00862 0.00883 1.71232 A25 1.97758 0.00032 0.00000 0.00981 0.00838 1.98596 A26 1.91687 -0.00003 0.00000 0.00639 0.00666 1.92354 A27 1.90254 0.00011 0.00000 -0.00622 -0.00562 1.89692 A28 1.92042 -0.00045 0.00000 -0.00415 -0.00384 1.91657 A29 1.88672 -0.00003 0.00000 -0.00980 -0.00930 1.87741 A30 1.85537 0.00007 0.00000 0.00326 0.00303 1.85840 A31 1.90316 -0.00025 0.00000 -0.00391 -0.00425 1.89891 A32 2.35407 -0.00018 0.00000 -0.00172 -0.00158 2.35249 A33 2.02595 0.00043 0.00000 0.00561 0.00576 2.03171 A34 1.67630 0.00031 0.00000 0.03916 0.04005 1.71635 A35 1.89562 0.00000 0.00000 -0.00758 -0.00935 1.88627 A36 1.58151 -0.00069 0.00000 -0.05019 -0.04963 1.53188 A37 1.86725 0.00035 0.00000 0.00414 0.00398 1.87122 A38 2.11518 -0.00027 0.00000 0.00017 0.00059 2.11577 A39 2.19461 0.00013 0.00000 0.00841 0.00782 2.20243 A40 1.84545 0.00050 0.00000 0.02453 0.02314 1.86859 A41 1.79693 0.00016 0.00000 -0.02214 -0.02154 1.77540 A42 1.54481 -0.00037 0.00000 -0.01228 -0.01190 1.53291 A43 1.86592 -0.00014 0.00000 0.00662 0.00677 1.87269 A44 2.20146 0.00021 0.00000 0.00400 0.00419 2.20565 A45 2.09835 -0.00020 0.00000 -0.00629 -0.00660 2.09175 A46 1.90300 -0.00005 0.00000 -0.00677 -0.00710 1.89590 A47 2.35319 -0.00039 0.00000 -0.00072 -0.00057 2.35261 A48 2.02694 0.00045 0.00000 0.00758 0.00773 2.03467 A49 1.88429 0.00011 0.00000 0.00170 0.00162 1.88591 D1 0.73997 -0.00081 0.00000 -0.09347 -0.09341 0.64656 D2 -2.82282 -0.00019 0.00000 -0.04862 -0.04824 -2.87106 D3 -1.04501 -0.00048 0.00000 -0.07336 -0.07261 -1.11761 D4 2.90114 -0.00053 0.00000 -0.09590 -0.09627 2.80487 D5 -0.66166 0.00008 0.00000 -0.05104 -0.05109 -0.71274 D6 1.11616 -0.00021 0.00000 -0.07578 -0.07546 1.04071 D7 -1.35599 -0.00055 0.00000 -0.10261 -0.10271 -1.45870 D8 1.36440 0.00007 0.00000 -0.05776 -0.05753 1.30687 D9 -3.14097 -0.00022 0.00000 -0.08250 -0.08190 3.06032 D10 -0.22626 0.00048 0.00000 0.10134 0.10147 -0.12480 D11 1.92909 0.00010 0.00000 0.10778 0.10763 2.03673 D12 -2.32785 0.00023 0.00000 0.11174 0.11179 -2.21606 D13 -2.39365 0.00037 0.00000 0.10450 0.10485 -2.28880 D14 -0.23830 -0.00002 0.00000 0.11095 0.11102 -0.12727 D15 1.78795 0.00012 0.00000 0.11490 0.11518 1.90313 D16 1.84826 0.00050 0.00000 0.10955 0.10962 1.95787 D17 -2.27957 0.00012 0.00000 0.11600 0.11579 -2.16379 D18 -0.25333 0.00026 0.00000 0.11995 0.11994 -0.13339 D19 -0.62924 0.00045 0.00000 0.03070 0.03108 -0.59816 D20 2.68398 0.00038 0.00000 0.02848 0.02894 2.71292 D21 2.94745 -0.00014 0.00000 -0.01583 -0.01581 2.93164 D22 -0.02252 -0.00021 0.00000 -0.01804 -0.01794 -0.04046 D23 1.13448 0.00008 0.00000 0.00911 0.00850 1.14298 D24 -1.83549 0.00001 0.00000 0.00690 0.00636 -1.82913 D25 -3.13441 0.00010 0.00000 -0.04026 -0.04055 3.10823 D26 1.22507 -0.00040 0.00000 -0.05852 -0.05855 1.16653 D27 -1.01448 -0.00024 0.00000 -0.04361 -0.04444 -1.05892 D28 1.05769 0.00038 0.00000 -0.05405 -0.05378 1.00391 D29 -0.86601 -0.00012 0.00000 -0.07231 -0.07177 -0.93779 D30 -3.10557 0.00004 0.00000 -0.05741 -0.05767 3.11995 D31 -1.07154 0.00015 0.00000 -0.04686 -0.04680 -1.11834 D32 -2.99524 -0.00035 0.00000 -0.06512 -0.06480 -3.06004 D33 1.04839 -0.00019 0.00000 -0.05022 -0.05069 0.99770 D34 -0.02638 -0.00018 0.00000 0.01015 0.01018 -0.01619 D35 -3.00757 0.00010 0.00000 0.00631 0.00645 -3.00111 D36 2.94419 -0.00009 0.00000 0.01297 0.01291 2.95710 D37 -0.03700 0.00019 0.00000 0.00913 0.00918 -0.02782 D38 0.55059 0.00011 0.00000 0.00190 0.00177 0.55237 D39 -2.94633 -0.00031 0.00000 -0.00928 -0.00929 -2.95562 D40 -1.16719 0.00069 0.00000 0.01350 0.01412 -1.15306 D41 -2.75171 -0.00013 0.00000 0.00537 0.00514 -2.74657 D42 0.03456 -0.00056 0.00000 -0.00581 -0.00592 0.02863 D43 1.81370 0.00044 0.00000 0.01697 0.01749 1.83119 D44 -0.39035 -0.00042 0.00000 -0.06356 -0.06358 -0.45394 D45 -2.54377 -0.00028 0.00000 -0.07583 -0.07546 -2.61923 D46 1.72019 -0.00011 0.00000 -0.07198 -0.07186 1.64833 D47 3.09576 -0.00013 0.00000 -0.05876 -0.05903 3.03672 D48 0.94235 0.00001 0.00000 -0.07103 -0.07091 0.87143 D49 -1.07688 0.00018 0.00000 -0.06718 -0.06731 -1.14420 D50 1.33844 -0.00055 0.00000 -0.05806 -0.05869 1.27975 D51 -0.81497 -0.00041 0.00000 -0.07033 -0.07057 -0.88554 D52 -2.83420 -0.00024 0.00000 -0.06648 -0.06697 -2.90117 D53 1.14439 -0.00048 0.00000 -0.07781 -0.07817 1.06622 D54 -0.81070 -0.00057 0.00000 -0.08518 -0.08511 -0.89581 D55 -2.91757 -0.00029 0.00000 -0.07324 -0.07357 -2.99114 D56 -0.98335 -0.00033 0.00000 -0.06838 -0.06825 -1.05160 D57 -2.93844 -0.00043 0.00000 -0.07575 -0.07519 -3.01363 D58 1.23788 -0.00015 0.00000 -0.06381 -0.06365 1.17422 D59 -3.03048 0.00000 0.00000 -0.05393 -0.05401 -3.08449 D60 1.29761 -0.00009 0.00000 -0.06130 -0.06095 1.23667 D61 -0.80926 0.00019 0.00000 -0.04936 -0.04941 -0.85866 D62 -1.90551 -0.00053 0.00000 -0.04473 -0.04374 -1.94925 D63 0.04204 -0.00033 0.00000 -0.03738 -0.03750 0.00454 D64 2.73010 0.00014 0.00000 -0.00968 -0.00986 2.72024 D65 1.23934 -0.00030 0.00000 -0.03333 -0.03249 1.20686 D66 -3.09629 -0.00011 0.00000 -0.02597 -0.02625 -3.12253 D67 -0.40823 0.00036 0.00000 0.00172 0.00139 -0.40684 D68 -0.02044 0.00008 0.00000 0.02625 0.02647 0.00603 D69 3.11858 -0.00010 0.00000 0.01725 0.01754 3.13612 D70 -0.15964 0.00059 0.00000 0.08696 0.08705 -0.07259 D71 1.74654 0.00093 0.00000 0.07513 0.07547 1.82201 D72 -1.90361 0.00060 0.00000 0.08195 0.08242 -1.82119 D73 -1.95127 0.00009 0.00000 0.04415 0.04400 -1.90727 D74 -0.04509 0.00043 0.00000 0.03232 0.03242 -0.01267 D75 2.58794 0.00010 0.00000 0.03914 0.03937 2.62732 D76 1.67033 -0.00027 0.00000 0.01767 0.01708 1.68741 D77 -2.70667 0.00007 0.00000 0.00584 0.00550 -2.70117 D78 -0.07364 -0.00026 0.00000 0.01266 0.01245 -0.06119 D79 1.97418 0.00016 0.00000 0.00270 0.00154 1.97572 D80 -1.17962 0.00028 0.00000 0.01219 0.01121 -1.16841 D81 0.03424 -0.00041 0.00000 -0.01768 -0.01746 0.01678 D82 -3.11956 -0.00029 0.00000 -0.00819 -0.00780 -3.12735 D83 -2.63484 -0.00025 0.00000 -0.02729 -0.02729 -2.66213 D84 0.49455 -0.00013 0.00000 -0.01780 -0.01762 0.47693 D85 -0.00779 0.00020 0.00000 -0.00571 -0.00606 -0.01385 D86 -3.13975 0.00011 0.00000 -0.01316 -0.01369 3.12975 Item Value Threshold Converged? Maximum Force 0.002132 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.207561 0.001800 NO RMS Displacement 0.059247 0.001200 NO Predicted change in Energy=-8.454013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048213 -0.687436 0.400427 2 6 0 -0.272378 -1.190248 0.862350 3 6 0 -1.428679 -0.774531 0.211548 4 6 0 -1.472806 0.529818 -0.296578 5 6 0 -0.364656 1.348257 -0.106470 6 6 0 1.012047 0.766960 -0.053666 7 1 0 1.819998 -0.816435 1.204801 8 1 0 -0.272520 -2.127599 1.442755 9 1 0 -2.341296 -1.389646 0.235165 10 1 0 -2.412283 0.938575 -0.698955 11 1 0 -0.418468 2.426493 -0.331012 12 1 0 1.665562 1.396060 0.607602 13 1 0 1.448658 0.832431 -1.089756 14 1 0 1.368241 -1.339734 -0.460632 15 6 0 -1.746943 -0.237439 3.053875 16 6 0 -0.407678 0.172165 2.553516 17 6 0 -0.532739 1.476572 2.052686 18 6 0 -1.956459 1.881445 2.221933 19 8 0 -2.656015 0.822439 2.841159 20 1 0 0.506145 -0.285603 2.940700 21 1 0 0.250597 2.239205 2.026729 22 8 0 -2.604091 2.880866 1.953953 23 8 0 -2.195282 -1.237785 3.591717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486658 0.000000 3 C 2.485609 1.390466 0.000000 4 C 2.884972 2.396409 1.400524 0.000000 5 C 2.529266 2.718664 2.395727 1.390676 0.000000 6 C 1.524066 2.513861 2.898910 2.507936 1.495328 7 H 1.122190 2.152916 3.397383 3.861230 3.343357 8 H 2.214690 1.102495 2.164109 3.395267 3.806594 9 H 3.465427 2.171070 1.100816 2.172871 3.394103 10 H 3.978390 3.398346 2.175138 1.100730 2.170635 11 H 3.518908 3.811335 3.400214 2.170297 1.102683 12 H 2.182887 3.241835 3.800349 3.378946 2.152665 13 H 2.165872 3.296045 3.543273 3.042311 2.126272 14 H 1.126647 2.112879 2.931559 3.404951 3.217710 15 C 3.880230 2.808019 2.910084 3.448097 3.796437 16 C 2.737576 2.175895 2.724609 3.063569 2.908706 17 C 3.148380 2.931999 3.043018 2.701686 2.169486 18 C 4.352596 3.757645 3.372597 2.898916 2.870468 19 O 4.685958 3.694364 3.312330 3.366156 3.770323 20 H 2.628363 2.396669 3.380957 3.880868 3.565535 21 H 3.441842 3.659294 3.898391 3.360041 2.392251 22 O 5.337185 4.816892 4.216574 3.445594 3.407243 23 O 4.583391 3.339051 3.496831 4.331885 4.869845 6 7 8 9 10 6 C 0.000000 7 H 2.177995 0.000000 8 H 3.502550 2.480807 0.000000 9 H 3.997410 4.311048 2.506528 0.000000 10 H 3.488824 4.961507 4.308936 2.509629 0.000000 11 H 2.208471 4.229189 4.889509 4.310539 2.514872 12 H 1.122552 2.296874 4.107288 4.894260 4.306414 13 H 1.126232 2.849850 4.258855 4.588768 3.882120 14 H 2.175007 1.803217 2.633573 3.774559 4.420391 15 C 4.275238 4.059234 2.888310 3.102574 3.988662 16 C 3.027672 2.785481 2.557532 3.398954 3.896716 17 C 2.706775 3.392958 3.664666 3.845707 3.375448 18 C 3.902878 4.751289 4.417602 3.846477 3.102961 19 O 4.673090 5.039670 4.042191 3.432721 3.550395 20 H 3.214040 2.240834 2.498621 4.080043 4.823166 21 H 2.659954 3.532071 4.436626 4.805848 4.026403 22 O 4.644953 5.814106 5.548177 4.610918 3.293510 23 O 5.253073 4.690136 3.017751 3.363156 4.815963 11 12 13 14 15 11 H 0.000000 12 H 2.507184 0.000000 13 H 2.569608 1.801596 0.000000 14 H 4.170564 2.951964 2.262867 0.000000 15 C 4.507642 4.505304 5.340989 4.824022 0.000000 16 C 3.660958 3.095614 4.141904 3.811144 1.487201 17 C 2.568545 2.631973 3.770383 4.226354 2.326909 18 C 3.029854 3.995085 4.864415 5.350307 2.285978 19 O 4.200271 4.898352 5.683356 5.636618 1.412445 20 H 4.349078 3.100901 4.287530 3.663804 2.256443 21 H 2.457980 2.174154 3.623098 4.499433 3.343495 22 O 3.194443 4.716699 5.466719 6.278782 3.415897 23 O 5.654361 5.545106 6.283333 5.397279 1.221054 16 17 18 19 20 16 C 0.000000 17 C 1.402836 0.000000 18 C 2.330303 1.489814 0.000000 19 O 2.358096 2.357516 1.412202 0.000000 20 H 1.092948 2.230048 3.358147 3.352152 0.000000 21 H 2.232372 1.093571 2.244369 3.334504 2.697277 22 O 3.538469 2.504453 1.220688 2.242086 4.546841 23 O 2.502269 3.535590 3.415105 2.240566 2.937377 21 22 23 21 H 0.000000 22 O 2.926818 0.000000 23 O 4.530008 4.451143 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.408387 -0.800990 -0.452485 2 6 0 -1.285761 -1.335894 0.362218 3 6 0 -0.839545 -0.618897 1.466846 4 6 0 -0.871897 0.780030 1.408333 5 6 0 -1.330502 1.379671 0.240388 6 6 0 -2.376294 0.715845 -0.597263 7 1 0 -2.419728 -1.280479 -1.467015 8 1 0 -1.092679 -2.419126 0.292765 9 1 0 -0.325278 -1.125564 2.297878 10 1 0 -0.407045 1.381005 2.204792 11 1 0 -1.211038 2.464424 0.082440 12 1 0 -2.237729 0.999758 -1.674442 13 1 0 -3.375868 1.129441 -0.283914 14 1 0 -3.364263 -1.107227 0.059233 15 6 0 1.449779 -1.159203 -0.246529 16 6 0 0.267397 -0.697555 -1.021524 17 6 0 0.296187 0.704976 -1.026633 18 6 0 1.488336 1.126437 -0.238790 19 8 0 2.166407 -0.029518 0.206523 20 1 0 -0.200835 -1.336173 -1.774826 21 1 0 -0.097711 1.358908 -1.809650 22 8 0 1.972491 2.200600 0.080344 23 8 0 1.910639 -2.250019 0.051304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2527169 0.8580800 0.6505360 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 468.4327891172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.013610 0.002286 0.001156 Ang= -1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.511592913439E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001426373 0.002366739 0.000422408 2 6 -0.002970973 -0.002808104 -0.002094893 3 6 -0.000241227 -0.000224831 0.000925287 4 6 0.002675404 0.001143390 -0.000985582 5 6 0.002617350 -0.002305778 -0.001615581 6 6 -0.002299951 -0.000146008 -0.002493233 7 1 0.000002187 -0.000017855 -0.000082964 8 1 0.000341419 -0.000249650 -0.000555108 9 1 -0.000005496 0.000199715 0.000177597 10 1 -0.000043986 -0.000027082 0.000617395 11 1 -0.000815078 -0.000603099 -0.000237214 12 1 0.000275403 -0.000458956 -0.000242419 13 1 -0.000216545 0.000330161 0.000172130 14 1 0.000435268 0.000511538 0.000044061 15 6 -0.002065320 0.001761162 0.000486602 16 6 0.000302445 0.000672994 0.002137436 17 6 0.000604623 0.003323814 0.003337452 18 6 -0.001317814 -0.003260677 0.000735502 19 8 0.001109813 0.000076243 -0.001081901 20 1 -0.000525151 -0.000069836 0.000527895 21 1 0.000205000 -0.000255605 -0.000612502 22 8 0.000435859 -0.001743838 0.001290554 23 8 0.000070397 0.001785561 -0.000872921 ------------------------------------------------------------------- Cartesian Forces: Max 0.003337452 RMS 0.001367950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003285576 RMS 0.000755095 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 --- -0.05048 0.00078 0.00514 0.00890 0.00998 Eigenvalues --- 0.01143 0.01243 0.01779 0.01878 0.02135 Eigenvalues --- 0.02536 0.02768 0.03147 0.03338 0.03382 Eigenvalues --- 0.03603 0.03684 0.03791 0.03935 0.04022 Eigenvalues --- 0.04262 0.04356 0.04784 0.04971 0.05143 Eigenvalues --- 0.05808 0.06598 0.06795 0.06986 0.07055 Eigenvalues --- 0.08266 0.09743 0.09939 0.10298 0.10726 Eigenvalues --- 0.11943 0.14507 0.15225 0.17301 0.20598 Eigenvalues --- 0.22022 0.28756 0.28906 0.30317 0.32070 Eigenvalues --- 0.32817 0.36408 0.37805 0.40046 0.40056 Eigenvalues --- 0.40162 0.40433 0.40726 0.41108 0.41253 Eigenvalues --- 0.42961 0.44489 0.45585 0.50642 0.53068 Eigenvalues --- 0.64659 0.94492 0.956551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D83 D84 1 0.68875 0.43417 0.17789 -0.15640 -0.13563 D20 D19 D1 D7 A42 1 0.13053 0.11795 -0.11730 -0.11014 -0.10192 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05529 -0.02682 0.00390 -0.05048 2 R2 0.00480 -0.00784 0.00109 0.00078 3 R3 0.00427 0.00184 0.00005 0.00514 4 R4 0.00463 0.00330 -0.00010 0.00890 5 R5 0.02539 -0.07866 0.00043 0.00998 6 R6 0.00266 -0.01026 0.00023 0.01143 7 R7 -0.42749 0.68875 0.00009 0.01243 8 R8 -0.01816 0.05875 -0.00023 0.01779 9 R9 0.00252 0.00373 -0.00068 0.01878 10 R10 0.12261 -0.06438 -0.00040 0.02135 11 R11 0.00251 0.00246 0.00037 0.02536 12 R12 -0.06149 -0.01389 0.00035 0.02768 13 R13 0.00267 0.00258 0.00006 0.03147 14 R14 -0.40889 0.43417 -0.00025 0.03338 15 R15 0.00430 0.00067 -0.00176 0.03382 16 R16 0.00460 0.00200 -0.00045 0.03603 17 R17 0.00447 -0.01794 0.00078 0.03684 18 R18 0.01385 0.00713 -0.00119 0.03791 19 R19 -0.00306 0.00032 -0.00020 0.03935 20 R20 0.08605 -0.09161 -0.00018 0.04022 21 R21 0.00188 -0.01122 0.00080 0.04262 22 R22 -0.01626 0.01093 0.00029 0.04356 23 R23 0.00193 -0.00306 0.00012 0.04784 24 R24 -0.00468 -0.00165 -0.00016 0.04971 25 R25 -0.00309 -0.00062 0.00188 0.05143 26 A1 0.04717 0.01885 0.00097 0.05808 27 A2 -0.02498 0.00053 0.00000 0.06598 28 A3 -0.00242 -0.00802 0.00098 0.06795 29 A4 -0.01100 0.00183 0.00022 0.06986 30 A5 -0.01463 -0.01060 -0.00015 0.07055 31 A6 0.00366 -0.00442 -0.00048 0.08266 32 A7 0.01251 0.03770 -0.00086 0.09743 33 A8 -0.02820 -0.00248 0.00031 0.09939 34 A9 -0.01456 -0.05775 -0.00043 0.10298 35 A10 0.02864 0.01828 0.00042 0.10726 36 A11 -0.02811 -0.04681 0.00043 0.11943 37 A12 0.00810 -0.03697 0.00088 0.14507 38 A13 -0.04681 0.01387 0.00052 0.15225 39 A14 0.02502 0.01614 -0.00163 0.17301 40 A15 0.01993 -0.03143 -0.00108 0.20598 41 A16 0.03755 0.00822 0.00373 0.22022 42 A17 -0.01770 -0.01898 -0.00217 0.28756 43 A18 -0.02123 0.01133 0.00291 0.28906 44 A19 0.00169 0.02277 0.00088 0.30317 45 A20 -0.02207 -0.00390 -0.00118 0.32070 46 A21 -0.00563 -0.01708 0.00255 0.32817 47 A22 0.03216 0.00460 -0.00003 0.36408 48 A23 -0.02910 -0.01768 -0.00109 0.37805 49 A24 0.00195 -0.03124 0.00002 0.40046 50 A25 -0.03580 0.00823 -0.00040 0.40056 51 A26 0.00546 0.00963 0.00006 0.40162 52 A27 0.01700 -0.01758 0.00101 0.40433 53 A28 0.02109 0.00241 0.00011 0.40726 54 A29 0.00114 -0.00757 -0.00052 0.41108 55 A30 -0.00739 0.00387 0.00005 0.41253 56 A31 0.01188 -0.00796 0.00057 0.42961 57 A32 0.00079 0.00886 -0.00083 0.44489 58 A33 -0.01290 -0.00108 0.00141 0.45585 59 A34 0.07424 -0.05682 0.00143 0.50642 60 A35 0.00899 -0.06445 -0.00029 0.53068 61 A36 -0.08117 -0.02458 -0.00145 0.64659 62 A37 -0.03864 0.02547 -0.00084 0.94492 63 A38 0.00114 -0.00333 -0.00302 0.95655 64 A39 0.04304 0.04252 0.000001000.00000 65 A40 0.04629 0.01032 0.000001000.00000 66 A41 -0.08928 -0.00207 0.000001000.00000 67 A42 0.02797 -0.10192 0.000001000.00000 68 A43 0.01974 0.00272 0.000001000.00000 69 A44 -0.03077 0.03499 0.000001000.00000 70 A45 0.01362 0.01362 0.000001000.00000 71 A46 -0.00969 -0.00417 0.000001000.00000 72 A47 0.01144 -0.00143 0.000001000.00000 73 A48 -0.00171 0.00564 0.000001000.00000 74 A49 0.01651 -0.01524 0.000001000.00000 75 D1 -0.01517 -0.11730 0.000001000.00000 76 D2 0.02736 0.03706 0.000001000.00000 77 D3 0.02376 -0.03595 0.000001000.00000 78 D4 -0.01408 -0.10066 0.000001000.00000 79 D5 0.02845 0.05370 0.000001000.00000 80 D6 0.02485 -0.01931 0.000001000.00000 81 D7 -0.02410 -0.11014 0.000001000.00000 82 D8 0.01843 0.04422 0.000001000.00000 83 D9 0.01482 -0.02879 0.000001000.00000 84 D10 -0.00780 0.02079 0.000001000.00000 85 D11 -0.00217 0.03755 0.000001000.00000 86 D12 0.00182 0.03743 0.000001000.00000 87 D13 -0.00096 0.00505 0.000001000.00000 88 D14 0.00466 0.02180 0.000001000.00000 89 D15 0.00865 0.02169 0.000001000.00000 90 D16 0.00944 0.01548 0.000001000.00000 91 D17 0.01506 0.03224 0.000001000.00000 92 D18 0.01905 0.03212 0.000001000.00000 93 D19 0.09939 0.11795 0.000001000.00000 94 D20 0.11007 0.13053 0.000001000.00000 95 D21 0.06794 -0.03711 0.000001000.00000 96 D22 0.07862 -0.02453 0.000001000.00000 97 D23 0.06842 0.03096 0.000001000.00000 98 D24 0.07910 0.04354 0.000001000.00000 99 D25 -0.12664 0.01066 0.000001000.00000 100 D26 -0.11732 0.02436 0.000001000.00000 101 D27 -0.13426 0.00119 0.000001000.00000 102 D28 -0.13170 -0.00843 0.000001000.00000 103 D29 -0.12238 0.00528 0.000001000.00000 104 D30 -0.13932 -0.01790 0.000001000.00000 105 D31 -0.15681 -0.00856 0.000001000.00000 106 D32 -0.14749 0.00514 0.000001000.00000 107 D33 -0.16443 -0.01803 0.000001000.00000 108 D34 -0.09221 -0.01218 0.000001000.00000 109 D35 -0.08055 -0.01729 0.000001000.00000 110 D36 -0.10223 -0.01994 0.000001000.00000 111 D37 -0.09058 -0.02505 0.000001000.00000 112 D38 0.06309 -0.09188 0.000001000.00000 113 D39 0.10730 -0.01601 0.000001000.00000 114 D40 0.10049 -0.06494 0.000001000.00000 115 D41 0.05175 -0.08958 0.000001000.00000 116 D42 0.09596 -0.01371 0.000001000.00000 117 D43 0.08915 -0.06264 0.000001000.00000 118 D44 0.00820 0.08103 0.000001000.00000 119 D45 0.01089 0.06044 0.000001000.00000 120 D46 0.00799 0.05876 0.000001000.00000 121 D47 -0.02338 0.01070 0.000001000.00000 122 D48 -0.02069 -0.00988 0.000001000.00000 123 D49 -0.02359 -0.01156 0.000001000.00000 124 D50 -0.01589 0.05379 0.000001000.00000 125 D51 -0.01320 0.03321 0.000001000.00000 126 D52 -0.01610 0.03153 0.000001000.00000 127 D53 -0.11198 0.03118 0.000001000.00000 128 D54 -0.11273 0.02543 0.000001000.00000 129 D55 -0.12597 0.03384 0.000001000.00000 130 D56 -0.10814 0.01331 0.000001000.00000 131 D57 -0.10890 0.00755 0.000001000.00000 132 D58 -0.12213 0.01596 0.000001000.00000 133 D59 -0.13570 0.01624 0.000001000.00000 134 D60 -0.13646 0.01049 0.000001000.00000 135 D61 -0.14969 0.01889 0.000001000.00000 136 D62 0.07333 0.01606 0.000001000.00000 137 D63 0.10132 -0.06897 0.000001000.00000 138 D64 0.12357 0.08052 0.000001000.00000 139 D65 0.09455 0.03289 0.000001000.00000 140 D66 0.12254 -0.05213 0.000001000.00000 141 D67 0.14479 0.09735 0.000001000.00000 142 D68 -0.09101 0.03751 0.000001000.00000 143 D69 -0.10775 0.02428 0.000001000.00000 144 D70 0.07387 -0.01246 0.000001000.00000 145 D71 0.00128 -0.00919 0.000001000.00000 146 D72 0.01345 0.09814 0.000001000.00000 147 D73 0.00271 0.06729 0.000001000.00000 148 D74 -0.06988 0.07056 0.000001000.00000 149 D75 -0.05772 0.17789 0.000001000.00000 150 D76 -0.00617 -0.07701 0.000001000.00000 151 D77 -0.07876 -0.07374 0.000001000.00000 152 D78 -0.06659 0.03359 0.000001000.00000 153 D79 0.03669 -0.03833 0.000001000.00000 154 D80 0.05837 -0.01756 0.000001000.00000 155 D81 0.01623 -0.04981 0.000001000.00000 156 D82 0.03790 -0.02904 0.000001000.00000 157 D83 0.02036 -0.15640 0.000001000.00000 158 D84 0.04204 -0.13563 0.000001000.00000 159 D85 0.04757 0.00645 0.000001000.00000 160 D86 0.03034 -0.01002 0.000001000.00000 RFO step: Lambda0=2.989281429D-04 Lambda=-1.15426036D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05449664 RMS(Int)= 0.00169482 Iteration 2 RMS(Cart)= 0.00220691 RMS(Int)= 0.00038143 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00038142 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80938 0.00250 0.00000 0.01345 0.01389 2.82326 R2 2.88007 -0.00044 0.00000 -0.00284 -0.00241 2.87765 R3 2.12063 -0.00006 0.00000 0.00007 0.00007 2.12070 R4 2.12905 -0.00021 0.00000 -0.00104 -0.00104 2.12801 R5 2.62760 -0.00127 0.00000 0.00173 0.00170 2.62930 R6 2.08341 -0.00008 0.00000 0.00313 0.00313 2.08655 R7 4.11185 0.00307 0.00000 -0.08748 -0.08771 4.02414 R8 2.64661 -0.00024 0.00000 -0.00522 -0.00519 2.64142 R9 2.08024 -0.00010 0.00000 -0.00086 -0.00086 2.07938 R10 2.62800 -0.00200 0.00000 0.00109 0.00115 2.62915 R11 2.08008 -0.00020 0.00000 -0.00067 -0.00067 2.07941 R12 2.82576 -0.00224 0.00000 -0.01672 -0.01682 2.80894 R13 2.08377 -0.00050 0.00000 -0.00051 -0.00051 2.08326 R14 4.09973 0.00329 0.00000 0.06008 0.06002 4.15976 R15 2.12132 -0.00024 0.00000 -0.00113 -0.00113 2.12018 R16 2.12827 -0.00022 0.00000 0.00118 0.00118 2.12945 R17 2.81040 0.00065 0.00000 0.01336 0.01334 2.82374 R18 2.66913 -0.00271 0.00000 -0.01604 -0.01590 2.65323 R19 2.30746 -0.00187 0.00000 -0.00253 -0.00253 2.30493 R20 2.65098 -0.00017 0.00000 0.01515 0.01454 2.66552 R21 2.06537 -0.00022 0.00000 0.00154 0.00154 2.06692 R22 2.81534 0.00019 0.00000 0.00378 0.00370 2.81904 R23 2.06655 -0.00002 0.00000 -0.00328 -0.00328 2.06327 R24 2.66867 -0.00275 0.00000 -0.01271 -0.01260 2.65607 R25 2.30677 -0.00194 0.00000 -0.00172 -0.00172 2.30505 A1 1.97605 0.00002 0.00000 0.00630 0.00492 1.98097 A2 1.92765 0.00018 0.00000 -0.00732 -0.00692 1.92073 A3 1.86918 0.00022 0.00000 0.00553 0.00595 1.87513 A4 1.91727 0.00020 0.00000 0.00717 0.00771 1.92498 A5 1.90873 -0.00057 0.00000 -0.00812 -0.00785 1.90087 A6 1.86075 -0.00007 0.00000 -0.00439 -0.00458 1.85617 A7 2.08536 -0.00069 0.00000 0.00644 0.00600 2.09135 A8 2.03895 0.00050 0.00000 -0.01122 -0.01093 2.02802 A9 1.65586 0.00014 0.00000 0.02461 0.02430 1.68015 A10 2.09496 0.00016 0.00000 -0.00365 -0.00369 2.09127 A11 1.69599 -0.00003 0.00000 -0.00461 -0.00465 1.69134 A12 1.69428 -0.00004 0.00000 0.00275 0.00292 1.69720 A13 2.06515 -0.00054 0.00000 -0.00614 -0.00649 2.05866 A14 2.10868 0.00026 0.00000 0.00122 0.00127 2.10994 A15 2.09679 0.00029 0.00000 0.00801 0.00810 2.10489 A16 2.06394 0.00108 0.00000 0.00096 0.00076 2.06471 A17 2.10061 -0.00070 0.00000 -0.00340 -0.00333 2.09728 A18 2.10777 -0.00041 0.00000 0.00246 0.00258 2.11035 A19 2.10560 0.00017 0.00000 -0.00560 -0.00626 2.09934 A20 2.10452 -0.00059 0.00000 -0.02664 -0.02663 2.07789 A21 1.68014 -0.00048 0.00000 -0.01601 -0.01542 1.66472 A22 2.01778 0.00029 0.00000 0.02663 0.02712 2.04490 A23 1.63001 0.00104 0.00000 0.03165 0.03097 1.66098 A24 1.71232 -0.00016 0.00000 0.00246 0.00172 1.71404 A25 1.98596 -0.00006 0.00000 -0.00441 -0.00640 1.97956 A26 1.92354 -0.00031 0.00000 -0.00233 -0.00157 1.92197 A27 1.89692 0.00032 0.00000 0.00402 0.00435 1.90128 A28 1.91657 0.00021 0.00000 0.01687 0.01751 1.93409 A29 1.87741 -0.00005 0.00000 -0.01040 -0.00982 1.86759 A30 1.85840 -0.00010 0.00000 -0.00415 -0.00440 1.85400 A31 1.89891 0.00077 0.00000 0.00665 0.00648 1.90538 A32 2.35249 0.00038 0.00000 -0.00236 -0.00230 2.35019 A33 2.03171 -0.00115 0.00000 -0.00417 -0.00410 2.02761 A34 1.71635 0.00030 0.00000 0.03869 0.03923 1.75558 A35 1.88627 -0.00038 0.00000 0.00176 0.00092 1.88719 A36 1.53188 0.00030 0.00000 -0.00216 -0.00188 1.53001 A37 1.87122 -0.00046 0.00000 -0.00548 -0.00550 1.86572 A38 2.11577 0.00021 0.00000 -0.01046 -0.01067 2.10510 A39 2.20243 0.00018 0.00000 -0.00055 -0.00097 2.20146 A40 1.86859 -0.00022 0.00000 -0.00417 -0.00517 1.86342 A41 1.77540 0.00082 0.00000 -0.02581 -0.02571 1.74968 A42 1.53291 -0.00029 0.00000 0.03547 0.03602 1.56894 A43 1.87269 -0.00146 0.00000 -0.01267 -0.01242 1.86027 A44 2.20565 0.00052 0.00000 -0.00592 -0.00643 2.19923 A45 2.09175 0.00092 0.00000 0.01450 0.01468 2.10643 A46 1.89590 0.00159 0.00000 0.01429 0.01405 1.90995 A47 2.35261 0.00022 0.00000 0.00202 0.00214 2.35475 A48 2.03467 -0.00181 0.00000 -0.01631 -0.01619 2.01848 A49 1.88591 -0.00043 0.00000 -0.00309 -0.00314 1.88277 D1 0.64656 -0.00048 0.00000 -0.06512 -0.06537 0.58119 D2 -2.87106 -0.00051 0.00000 -0.08975 -0.08977 -2.96083 D3 -1.11761 -0.00039 0.00000 -0.07561 -0.07579 -1.19340 D4 2.80487 -0.00006 0.00000 -0.05669 -0.05694 2.74794 D5 -0.71274 -0.00009 0.00000 -0.08132 -0.08134 -0.79408 D6 1.04071 0.00003 0.00000 -0.06717 -0.06736 0.97334 D7 -1.45870 0.00007 0.00000 -0.06260 -0.06265 -1.52135 D8 1.30687 0.00004 0.00000 -0.08723 -0.08705 1.21982 D9 3.06032 0.00016 0.00000 -0.07309 -0.07307 2.98724 D10 -0.12480 0.00045 0.00000 0.10297 0.10295 -0.02185 D11 2.03673 0.00044 0.00000 0.12015 0.12009 2.15682 D12 -2.21606 0.00032 0.00000 0.11617 0.11643 -2.09963 D13 -2.28880 0.00005 0.00000 0.10252 0.10251 -2.18629 D14 -0.12727 0.00004 0.00000 0.11970 0.11965 -0.00762 D15 1.90313 -0.00008 0.00000 0.11573 0.11599 2.01911 D16 1.95787 0.00034 0.00000 0.10842 0.10820 2.06608 D17 -2.16379 0.00033 0.00000 0.12560 0.12535 -2.03844 D18 -0.13339 0.00021 0.00000 0.12162 0.12168 -0.01171 D19 -0.59816 0.00046 0.00000 0.00537 0.00553 -0.59263 D20 2.71292 0.00034 0.00000 -0.01599 -0.01570 2.69722 D21 2.93164 0.00043 0.00000 0.03234 0.03228 2.96392 D22 -0.04046 0.00031 0.00000 0.01097 0.01105 -0.02941 D23 1.14298 0.00045 0.00000 0.03288 0.03263 1.17561 D24 -1.82913 0.00033 0.00000 0.01152 0.01140 -1.81772 D25 3.10823 -0.00108 0.00000 -0.04277 -0.04328 3.06495 D26 1.16653 -0.00058 0.00000 -0.05306 -0.05390 1.11263 D27 -1.05892 -0.00081 0.00000 -0.05200 -0.05233 -1.11124 D28 1.00391 -0.00039 0.00000 -0.05340 -0.05346 0.95045 D29 -0.93779 0.00010 0.00000 -0.06369 -0.06408 -1.00187 D30 3.11995 -0.00013 0.00000 -0.06263 -0.06251 3.05744 D31 -1.11834 -0.00054 0.00000 -0.04922 -0.04926 -1.16760 D32 -3.06004 -0.00005 0.00000 -0.05951 -0.05988 -3.11992 D33 0.99770 -0.00028 0.00000 -0.05844 -0.05831 0.93939 D34 -0.01619 0.00002 0.00000 0.01403 0.01422 -0.00197 D35 -3.00111 0.00027 0.00000 0.01371 0.01388 -2.98724 D36 2.95710 0.00013 0.00000 0.03457 0.03471 2.99181 D37 -0.02782 0.00038 0.00000 0.03425 0.03436 0.00654 D38 0.55237 0.00060 0.00000 0.03513 0.03488 0.58725 D39 -2.95562 0.00029 0.00000 0.02266 0.02275 -2.93287 D40 -1.15306 -0.00036 0.00000 0.00873 0.00907 -1.14399 D41 -2.74657 0.00033 0.00000 0.03490 0.03468 -2.71189 D42 0.02863 0.00001 0.00000 0.02243 0.02254 0.05118 D43 1.83119 -0.00064 0.00000 0.00850 0.00886 1.84005 D44 -0.45394 -0.00038 0.00000 -0.09367 -0.09355 -0.54749 D45 -2.61923 -0.00009 0.00000 -0.10045 -0.10037 -2.71960 D46 1.64833 -0.00005 0.00000 -0.09863 -0.09880 1.54953 D47 3.03672 0.00010 0.00000 -0.07146 -0.07103 2.96569 D48 0.87143 0.00039 0.00000 -0.07825 -0.07786 0.79358 D49 -1.14420 0.00043 0.00000 -0.07642 -0.07628 -1.22047 D50 1.27975 -0.00028 0.00000 -0.09402 -0.09387 1.18588 D51 -0.88554 0.00001 0.00000 -0.10080 -0.10070 -0.98624 D52 -2.90117 0.00005 0.00000 -0.09898 -0.09912 -3.00029 D53 1.06622 -0.00007 0.00000 -0.04611 -0.04576 1.02046 D54 -0.89581 0.00128 0.00000 -0.01989 -0.02005 -0.91586 D55 -2.99114 0.00033 0.00000 -0.04049 -0.04041 -3.03155 D56 -1.05160 -0.00035 0.00000 -0.04345 -0.04219 -1.09379 D57 -3.01363 0.00099 0.00000 -0.01723 -0.01648 -3.03011 D58 1.17422 0.00005 0.00000 -0.03783 -0.03684 1.13739 D59 -3.08449 -0.00083 0.00000 -0.07691 -0.07641 3.12228 D60 1.23667 0.00052 0.00000 -0.05068 -0.05070 1.18597 D61 -0.85866 -0.00042 0.00000 -0.07129 -0.07106 -0.92972 D62 -1.94925 0.00056 0.00000 0.00138 0.00188 -1.94737 D63 0.00454 0.00014 0.00000 0.01695 0.01690 0.02144 D64 2.72024 -0.00001 0.00000 -0.01798 -0.01766 2.70258 D65 1.20686 0.00030 0.00000 -0.00936 -0.00906 1.19780 D66 -3.12253 -0.00012 0.00000 0.00621 0.00597 -3.11657 D67 -0.40684 -0.00027 0.00000 -0.02872 -0.02860 -0.43543 D68 0.00603 -0.00015 0.00000 -0.00581 -0.00576 0.00028 D69 3.13612 0.00007 0.00000 0.00269 0.00291 3.13903 D70 -0.07259 -0.00027 0.00000 0.05810 0.05842 -0.01417 D71 1.82201 -0.00006 0.00000 0.02167 0.02220 1.84421 D72 -1.82119 0.00006 0.00000 0.01729 0.01796 -1.80323 D73 -1.90727 -0.00026 0.00000 0.01602 0.01604 -1.89123 D74 -0.01267 -0.00005 0.00000 -0.02041 -0.02018 -0.03285 D75 2.62732 0.00007 0.00000 -0.02479 -0.02443 2.60289 D76 1.68741 -0.00010 0.00000 0.05640 0.05622 1.74363 D77 -2.70117 0.00011 0.00000 0.01996 0.02000 -2.68117 D78 -0.06119 0.00023 0.00000 0.01559 0.01575 -0.04543 D79 1.97572 -0.00043 0.00000 -0.00228 -0.00247 1.97325 D80 -1.16841 -0.00054 0.00000 -0.00196 -0.00224 -1.17065 D81 0.01678 -0.00002 0.00000 0.01766 0.01770 0.03448 D82 -3.12735 -0.00012 0.00000 0.01797 0.01793 -3.10942 D83 -2.66213 -0.00006 0.00000 0.02796 0.02830 -2.63382 D84 0.47693 -0.00016 0.00000 0.02828 0.02853 0.50546 D85 -0.01385 0.00010 0.00000 -0.00702 -0.00716 -0.02101 D86 3.12975 0.00018 0.00000 -0.00729 -0.00736 3.12239 Item Value Threshold Converged? Maximum Force 0.003286 0.000450 NO RMS Force 0.000755 0.000300 NO Maximum Displacement 0.312599 0.001800 NO RMS Displacement 0.054353 0.001200 NO Predicted change in Energy=-6.113937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070654 -0.648688 0.418394 2 6 0 -0.252353 -1.167766 0.879118 3 6 0 -1.416581 -0.767655 0.230747 4 6 0 -1.468920 0.532927 -0.278695 5 6 0 -0.358456 1.353470 -0.107663 6 6 0 1.010481 0.774401 -0.120197 7 1 0 1.821987 -0.719042 1.249021 8 1 0 -0.234611 -2.119850 1.438024 9 1 0 -2.316292 -1.401024 0.243128 10 1 0 -2.415867 0.936900 -0.667191 11 1 0 -0.451076 2.431059 -0.321057 12 1 0 1.726067 1.430486 0.442182 13 1 0 1.358674 0.774796 -1.191909 14 1 0 1.435784 -1.332833 -0.398135 15 6 0 -1.804220 -0.239953 3.039589 16 6 0 -0.437421 0.126749 2.559797 17 6 0 -0.511409 1.453263 2.085997 18 6 0 -1.933313 1.879554 2.233819 19 8 0 -2.673573 0.841579 2.825554 20 1 0 0.448580 -0.360850 2.976413 21 1 0 0.295740 2.188235 2.106805 22 8 0 -2.561886 2.889895 1.965554 23 8 0 -2.294823 -1.230826 3.554553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494006 0.000000 3 C 2.497139 1.391367 0.000000 4 C 2.886449 2.390172 1.397778 0.000000 5 C 2.515497 2.709543 2.394435 1.391285 0.000000 6 C 1.522789 2.522973 2.896849 2.496170 1.486427 7 H 1.122227 2.154314 3.395228 3.838153 3.300034 8 H 2.215328 1.104153 2.164024 3.392325 3.803739 9 H 3.473921 2.172265 1.100359 2.174973 3.397560 10 H 3.981007 3.391383 2.170339 1.100378 2.172451 11 H 3.513872 3.798875 3.386512 2.154230 1.102413 12 H 2.180160 3.294840 3.840933 3.396059 2.157196 13 H 2.168488 3.264676 3.479245 2.981233 2.111632 14 H 1.126097 2.123306 2.975047 3.454365 3.243438 15 C 3.911857 2.817226 2.884152 3.423562 3.812404 16 C 2.731520 2.129483 2.680147 3.047294 2.937076 17 C 3.114807 2.897147 3.032123 2.712123 2.201249 18 C 4.325690 3.734568 3.359617 2.888216 2.870449 19 O 4.694098 3.699782 3.301922 3.344071 3.771679 20 H 2.648261 2.353947 3.344100 3.882186 3.619630 21 H 3.391070 3.615295 3.897297 3.397746 2.455335 22 O 5.301946 4.793631 4.207013 3.433151 3.393220 23 O 4.636897 3.366543 3.468937 4.299619 4.882614 6 7 8 9 10 6 C 0.000000 7 H 2.182584 0.000000 8 H 3.514967 2.495512 0.000000 9 H 3.991478 4.313035 2.505569 0.000000 10 H 3.473538 4.936944 4.305058 2.510874 0.000000 11 H 2.218335 4.189881 4.883850 4.299093 2.492533 12 H 1.121953 2.297969 4.176224 4.939406 4.316242 13 H 1.126856 2.899026 4.223041 4.505430 3.814285 14 H 2.167618 1.799727 2.604053 3.807091 4.478761 15 C 4.351518 4.072473 2.926208 3.070911 3.936917 16 C 3.114200 2.745619 2.519268 3.351298 3.870922 17 C 2.764832 3.296085 3.641926 3.847171 3.387275 18 C 3.927936 4.671703 4.417478 3.856387 3.088254 19 O 4.717437 5.013088 4.079686 3.438872 3.503535 20 H 3.345672 2.235717 2.434640 4.024590 4.813009 21 H 2.733005 3.393741 4.391826 4.814435 4.075991 22 O 4.646233 5.723303 5.549058 4.630233 3.281289 23 O 5.333831 4.746106 3.084563 3.315865 4.747294 11 12 13 14 15 11 H 0.000000 12 H 2.514683 0.000000 13 H 2.603227 1.798654 0.000000 14 H 4.211065 2.902814 2.253469 0.000000 15 C 4.501027 4.690396 5.379516 4.848707 0.000000 16 C 3.689085 3.296165 4.209658 3.793236 1.494259 17 C 2.598775 2.776499 3.834344 4.210084 2.334027 18 C 3.004759 4.099108 4.877836 5.347657 2.271177 19 O 4.167385 5.038264 5.692406 5.657478 1.404030 20 H 4.413326 3.356067 4.415073 3.647862 2.256926 21 H 2.551707 2.321850 3.742880 4.469043 3.343055 22 O 3.145575 4.778816 5.460221 6.276929 3.394637 23 O 5.641733 5.739076 6.316602 5.436136 1.219716 16 17 18 19 20 16 C 0.000000 17 C 1.410532 0.000000 18 C 2.327290 1.491773 0.000000 19 O 2.362622 2.365598 1.405534 0.000000 20 H 1.093764 2.237281 3.353248 3.349095 0.000000 21 H 2.234379 1.091836 2.253907 3.338698 2.697668 22 O 3.535739 2.506566 1.219778 2.224336 4.544457 23 O 2.506489 3.541406 3.398454 2.229294 2.935535 21 22 23 21 H 0.000000 22 O 2.945897 0.000000 23 O 4.527358 4.424543 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393279 -0.820919 -0.487364 2 6 0 -1.253518 -1.361028 0.313437 3 6 0 -0.808340 -0.670716 1.436463 4 6 0 -0.868091 0.725598 1.413602 5 6 0 -1.365560 1.345879 0.271915 6 6 0 -2.443664 0.700634 -0.522324 7 1 0 -2.360094 -1.233324 -1.530539 8 1 0 -1.067393 -2.445880 0.226222 9 1 0 -0.295227 -1.196081 2.255911 10 1 0 -0.395048 1.312479 2.215245 11 1 0 -1.237002 2.434503 0.154931 12 1 0 -2.428084 1.063017 -1.584028 13 1 0 -3.424518 1.044120 -0.086724 14 1 0 -3.344188 -1.207041 -0.023926 15 6 0 1.499104 -1.118088 -0.235030 16 6 0 0.285827 -0.717310 -1.009720 17 6 0 0.270803 0.692634 -1.047586 18 6 0 1.449151 1.152436 -0.256723 19 8 0 2.170552 0.035822 0.199655 20 1 0 -0.141644 -1.387287 -1.761199 21 1 0 -0.134937 1.308829 -1.852436 22 8 0 1.901158 2.239511 0.062363 23 8 0 2.002482 -2.183840 0.078798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2658994 0.8530302 0.6483361 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 468.4652577176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.004239 -0.002578 -0.012668 Ang= -1.56 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) = -0.508295566797E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001570245 -0.000996966 0.000898765 2 6 0.003381696 -0.002972370 0.000710777 3 6 -0.001100459 0.000494852 -0.003691331 4 6 -0.000988096 -0.001697217 -0.000445332 5 6 -0.003192245 0.002709215 0.002856684 6 6 0.001015428 -0.000669906 -0.000108548 7 1 -0.000190507 0.000566143 0.000042673 8 1 0.000336264 0.000238899 -0.001036534 9 1 -0.000335041 0.000449140 0.000631214 10 1 -0.000182079 0.000523418 0.000460461 11 1 0.001736537 0.000193665 0.000465913 12 1 -0.000939161 0.000346786 0.000772470 13 1 0.000430843 -0.000007131 -0.000063008 14 1 -0.000179122 -0.000221365 0.000147177 15 6 0.004056288 -0.001611121 -0.001506263 16 6 -0.000609336 0.002181381 0.001069344 17 6 -0.003138043 -0.003283964 0.000494744 18 6 0.003892432 0.003014344 -0.001516345 19 8 -0.001507117 -0.001159053 0.000239600 20 1 -0.000383840 0.001109236 0.001783406 21 1 -0.000058885 -0.000243015 -0.002790469 22 8 -0.000316922 0.003302874 -0.000706358 23 8 -0.000158391 -0.002267845 0.001290962 ------------------------------------------------------------------- Cartesian Forces: Max 0.004056288 RMS 0.001654097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003725821 RMS 0.000969091 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 --- -0.05015 -0.00200 0.00514 0.00893 0.01046 Eigenvalues --- 0.01152 0.01244 0.01779 0.01934 0.02168 Eigenvalues --- 0.02544 0.02860 0.03173 0.03337 0.03581 Eigenvalues --- 0.03659 0.03748 0.03798 0.03957 0.04025 Eigenvalues --- 0.04326 0.04380 0.04790 0.04977 0.05145 Eigenvalues --- 0.05877 0.06613 0.06807 0.06976 0.07053 Eigenvalues --- 0.08251 0.09756 0.09944 0.10341 0.10731 Eigenvalues --- 0.11944 0.14510 0.15241 0.17158 0.20630 Eigenvalues --- 0.22211 0.28566 0.29042 0.30336 0.32056 Eigenvalues --- 0.32894 0.36399 0.37721 0.40045 0.40054 Eigenvalues --- 0.40161 0.40448 0.40725 0.41109 0.41254 Eigenvalues --- 0.42935 0.44452 0.45540 0.50601 0.53005 Eigenvalues --- 0.64577 0.94502 0.957171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D83 D84 1 0.68370 0.44619 0.17433 -0.15571 -0.13491 D20 D1 D19 D7 A42 1 0.12820 -0.11815 0.11803 -0.11041 -0.10173 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05692 -0.02821 0.00062 -0.05015 2 R2 0.00610 -0.01016 0.00116 -0.00200 3 R3 0.00268 0.00186 0.00001 0.00514 4 R4 0.00288 0.00328 0.00013 0.00893 5 R5 0.02728 -0.07979 -0.00075 0.01046 6 R6 0.00175 -0.00976 -0.00037 0.01152 7 R7 -0.43834 0.68370 -0.00009 0.01244 8 R8 -0.01829 0.05840 -0.00027 0.01779 9 R9 0.00156 0.00377 0.00101 0.01934 10 R10 0.12569 -0.06558 -0.00095 0.02168 11 R11 0.00156 0.00242 -0.00025 0.02544 12 R12 -0.06198 -0.01307 0.00198 0.02860 13 R13 0.00167 0.00267 -0.00100 0.03173 14 R14 -0.41228 0.44619 -0.00010 0.03337 15 R15 0.00267 0.00063 -0.00187 0.03581 16 R16 0.00292 0.00207 -0.00180 0.03659 17 R17 0.00634 -0.01664 -0.00274 0.03748 18 R18 0.01458 0.00481 0.00113 0.03798 19 R19 -0.00199 -0.00016 0.00147 0.03957 20 R20 0.08628 -0.09041 0.00048 0.04025 21 R21 0.00122 -0.01117 0.00214 0.04326 22 R22 -0.01506 0.01331 -0.00126 0.04380 23 R23 0.00112 -0.00338 0.00023 0.04790 24 R24 -0.00388 -0.00336 0.00089 0.04977 25 R25 -0.00198 -0.00112 0.00017 0.05145 26 A1 0.04757 0.01526 -0.00251 0.05877 27 A2 -0.02390 0.00089 0.00114 0.06613 28 A3 -0.00400 -0.00646 -0.00094 0.06807 29 A4 -0.01168 0.00397 0.00000 0.06976 30 A5 -0.01492 -0.01016 -0.00044 0.07053 31 A6 0.00461 -0.00531 -0.00083 0.08251 32 A7 0.01005 0.03901 -0.00036 0.09756 33 A8 -0.02890 -0.00092 -0.00079 0.09944 34 A9 -0.00946 -0.05387 0.00005 0.10341 35 A10 0.02825 0.01865 -0.00029 0.10731 36 A11 -0.02612 -0.04812 -0.00037 0.11944 37 A12 0.01250 -0.03901 -0.00016 0.14510 38 A13 -0.04843 0.01352 0.00000 0.15241 39 A14 0.02567 0.01656 0.00053 0.17158 40 A15 0.02152 -0.03107 0.00178 0.20630 41 A16 0.03762 0.00731 -0.00426 0.22211 42 A17 -0.01777 -0.01915 -0.00016 0.28566 43 A18 -0.02099 0.01250 -0.00476 0.29042 44 A19 -0.00018 0.02521 -0.00333 0.30336 45 A20 -0.02459 -0.00665 0.00253 0.32056 46 A21 -0.00265 -0.02221 -0.00385 0.32894 47 A22 0.03345 0.00631 -0.00150 0.36399 48 A23 -0.02479 -0.01433 -0.00012 0.37721 49 A24 0.00408 -0.03018 0.00026 0.40045 50 A25 -0.03828 0.01009 -0.00043 0.40054 51 A26 0.00777 0.00779 -0.00034 0.40161 52 A27 0.01557 -0.01745 -0.00178 0.40448 53 A28 0.01988 0.00399 0.00004 0.40725 54 A29 0.00370 -0.00968 0.00059 0.41109 55 A30 -0.00679 0.00378 -0.00008 0.41254 56 A31 0.01316 -0.00805 0.00031 0.42935 57 A32 -0.00229 0.00933 0.00026 0.44452 58 A33 -0.01092 -0.00132 -0.00144 0.45540 59 A34 0.08054 -0.05839 -0.00097 0.50601 60 A35 0.00573 -0.06208 -0.00056 0.53005 61 A36 -0.07501 -0.02550 0.00130 0.64577 62 A37 -0.04031 0.02796 0.00143 0.94502 63 A38 0.00116 -0.00140 0.00394 0.95717 64 A39 0.04085 0.04381 0.000001000.00000 65 A40 0.04517 0.00841 0.000001000.00000 66 A41 -0.08674 0.00035 0.000001000.00000 67 A42 0.03656 -0.10173 0.000001000.00000 68 A43 0.01932 -0.00113 0.000001000.00000 69 A44 -0.03552 0.03771 0.000001000.00000 70 A45 0.01394 0.01588 0.000001000.00000 71 A46 -0.00867 -0.00114 0.000001000.00000 72 A47 0.00862 -0.00164 0.000001000.00000 73 A48 0.00009 0.00282 0.000001000.00000 74 A49 0.01451 -0.01530 0.000001000.00000 75 D1 -0.00814 -0.11815 0.000001000.00000 76 D2 0.02285 0.03482 0.000001000.00000 77 D3 0.02601 -0.03781 0.000001000.00000 78 D4 -0.00697 -0.10101 0.000001000.00000 79 D5 0.02401 0.05196 0.000001000.00000 80 D6 0.02717 -0.02068 0.000001000.00000 81 D7 -0.01617 -0.11041 0.000001000.00000 82 D8 0.01482 0.04256 0.000001000.00000 83 D9 0.01797 -0.03008 0.000001000.00000 84 D10 -0.00888 0.02211 0.000001000.00000 85 D11 -0.00514 0.04102 0.000001000.00000 86 D12 0.00002 0.03989 0.000001000.00000 87 D13 -0.00352 0.00659 0.000001000.00000 88 D14 0.00021 0.02550 0.000001000.00000 89 D15 0.00537 0.02437 0.000001000.00000 90 D16 0.00621 0.01667 0.000001000.00000 91 D17 0.00994 0.03558 0.000001000.00000 92 D18 0.01510 0.03445 0.000001000.00000 93 D19 0.09385 0.11803 0.000001000.00000 94 D20 0.10161 0.12820 0.000001000.00000 95 D21 0.07500 -0.03626 0.000001000.00000 96 D22 0.08276 -0.02609 0.000001000.00000 97 D23 0.06920 0.03461 0.000001000.00000 98 D24 0.07696 0.04479 0.000001000.00000 99 D25 -0.12089 0.00811 0.000001000.00000 100 D26 -0.11276 0.02290 0.000001000.00000 101 D27 -0.12907 -0.00195 0.000001000.00000 102 D28 -0.12398 -0.01106 0.000001000.00000 103 D29 -0.11585 0.00372 0.000001000.00000 104 D30 -0.13216 -0.02113 0.000001000.00000 105 D31 -0.15005 -0.01104 0.000001000.00000 106 D32 -0.14192 0.00374 0.000001000.00000 107 D33 -0.15823 -0.02110 0.000001000.00000 108 D34 -0.09606 -0.01277 0.000001000.00000 109 D35 -0.08608 -0.01869 0.000001000.00000 110 D36 -0.10341 -0.01870 0.000001000.00000 111 D37 -0.09342 -0.02462 0.000001000.00000 112 D38 0.07565 -0.09118 0.000001000.00000 113 D39 0.10859 -0.01596 0.000001000.00000 114 D40 0.10638 -0.06568 0.000001000.00000 115 D41 0.06594 -0.08817 0.000001000.00000 116 D42 0.09889 -0.01295 0.000001000.00000 117 D43 0.09668 -0.06267 0.000001000.00000 118 D44 0.00226 0.07983 0.000001000.00000 119 D45 0.00534 0.05870 0.000001000.00000 120 D46 0.00101 0.05762 0.000001000.00000 121 D47 -0.01800 0.00883 0.000001000.00000 122 D48 -0.01492 -0.01230 0.000001000.00000 123 D49 -0.01926 -0.01338 0.000001000.00000 124 D50 -0.01592 0.04981 0.000001000.00000 125 D51 -0.01284 0.02869 0.000001000.00000 126 D52 -0.01717 0.02760 0.000001000.00000 127 D53 -0.10659 0.02881 0.000001000.00000 128 D54 -0.10760 0.02731 0.000001000.00000 129 D55 -0.12022 0.03244 0.000001000.00000 130 D56 -0.10189 0.00913 0.000001000.00000 131 D57 -0.10291 0.00763 0.000001000.00000 132 D58 -0.11553 0.01276 0.000001000.00000 133 D59 -0.13169 0.01117 0.000001000.00000 134 D60 -0.13270 0.00967 0.000001000.00000 135 D61 -0.14532 0.01480 0.000001000.00000 136 D62 0.07917 0.01537 0.000001000.00000 137 D63 0.10501 -0.06728 0.000001000.00000 138 D64 0.11899 0.08115 0.000001000.00000 139 D65 0.09909 0.03141 0.000001000.00000 140 D66 0.12492 -0.05123 0.000001000.00000 141 D67 0.13890 0.09720 0.000001000.00000 142 D68 -0.09103 0.03753 0.000001000.00000 143 D69 -0.10681 0.02484 0.000001000.00000 144 D70 0.07192 -0.01579 0.000001000.00000 145 D71 0.00075 -0.01249 0.000001000.00000 146 D72 0.00361 0.09421 0.000001000.00000 147 D73 -0.00410 0.06434 0.000001000.00000 148 D74 -0.07527 0.06764 0.000001000.00000 149 D75 -0.07241 0.17433 0.000001000.00000 150 D76 -0.00358 -0.07889 0.000001000.00000 151 D77 -0.07476 -0.07559 0.000001000.00000 152 D78 -0.07189 0.03110 0.000001000.00000 153 D79 0.04429 -0.03892 0.000001000.00000 154 D80 0.06542 -0.01812 0.000001000.00000 155 D81 0.02291 -0.04786 0.000001000.00000 156 D82 0.04404 -0.02706 0.000001000.00000 157 D83 0.03772 -0.15571 0.000001000.00000 158 D84 0.05885 -0.13491 0.000001000.00000 159 D85 0.04339 0.00571 0.000001000.00000 160 D86 0.02678 -0.01063 0.000001000.00000 RFO step: Lambda0=7.631402771D-06 Lambda=-2.88604827D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07501558 RMS(Int)= 0.00270197 Iteration 2 RMS(Cart)= 0.00328384 RMS(Int)= 0.00082681 Iteration 3 RMS(Cart)= 0.00000566 RMS(Int)= 0.00082680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82326 -0.00233 0.00000 -0.01034 -0.01026 2.81301 R2 2.87765 -0.00007 0.00000 0.00391 0.00250 2.88015 R3 2.12070 -0.00013 0.00000 0.00139 0.00139 2.12209 R4 2.12801 -0.00003 0.00000 -0.00074 -0.00074 2.12727 R5 2.62930 0.00347 0.00000 0.01756 0.01803 2.64733 R6 2.08655 -0.00073 0.00000 -0.00390 -0.00390 2.08265 R7 4.02414 0.00219 0.00000 0.05959 0.05959 4.08373 R8 2.64142 0.00047 0.00000 0.00148 0.00293 2.64435 R9 2.07938 0.00002 0.00000 -0.00028 -0.00028 2.07910 R10 2.62915 0.00150 0.00000 0.00881 0.00971 2.63886 R11 2.07941 0.00019 0.00000 -0.00041 -0.00041 2.07900 R12 2.80894 0.00058 0.00000 0.00804 0.00687 2.81581 R13 2.08326 -0.00005 0.00000 -0.00137 -0.00137 2.08189 R14 4.15976 -0.00325 0.00000 -0.19546 -0.19545 3.96431 R15 2.12018 -0.00001 0.00000 -0.00047 -0.00047 2.11971 R16 2.12945 0.00019 0.00000 -0.00021 -0.00021 2.12924 R17 2.82374 -0.00279 0.00000 -0.01519 -0.01522 2.80852 R18 2.65323 0.00293 0.00000 0.01775 0.01791 2.67114 R19 2.30493 0.00245 0.00000 0.00268 0.00268 2.30761 R20 2.66552 -0.00035 0.00000 -0.00714 -0.00744 2.65807 R21 2.06692 -0.00013 0.00000 0.00017 0.00017 2.06709 R22 2.81904 -0.00234 0.00000 -0.01748 -0.01756 2.80148 R23 2.06327 -0.00026 0.00000 0.00541 0.00541 2.06868 R24 2.65607 0.00373 0.00000 0.01494 0.01508 2.67116 R25 2.30505 0.00305 0.00000 0.00355 0.00355 2.30860 A1 1.98097 0.00031 0.00000 0.00234 -0.00006 1.98091 A2 1.92073 -0.00013 0.00000 0.00258 0.00349 1.92422 A3 1.87513 -0.00011 0.00000 0.00082 0.00129 1.87642 A4 1.92498 -0.00034 0.00000 -0.01500 -0.01488 1.91010 A5 1.90087 0.00010 0.00000 0.00935 0.01067 1.91154 A6 1.85617 0.00018 0.00000 0.00040 0.00007 1.85625 A7 2.09135 0.00002 0.00000 0.00691 0.00575 2.09710 A8 2.02802 -0.00033 0.00000 0.00588 0.00598 2.03400 A9 1.68015 -0.00112 0.00000 -0.04707 -0.04674 1.63341 A10 2.09127 0.00036 0.00000 -0.00456 -0.00375 2.08752 A11 1.69134 0.00021 0.00000 -0.00372 -0.00451 1.68683 A12 1.69720 0.00076 0.00000 0.03023 0.03082 1.72803 A13 2.05866 -0.00010 0.00000 0.00940 0.00804 2.06670 A14 2.10994 0.00021 0.00000 -0.00987 -0.00931 2.10063 A15 2.10489 -0.00020 0.00000 -0.00285 -0.00226 2.10263 A16 2.06471 -0.00043 0.00000 -0.00874 -0.00969 2.05502 A17 2.09728 0.00060 0.00000 0.00884 0.00923 2.10650 A18 2.11035 -0.00018 0.00000 -0.00348 -0.00316 2.10718 A19 2.09934 -0.00030 0.00000 -0.02848 -0.02978 2.06956 A20 2.07789 0.00098 0.00000 0.03470 0.03494 2.11283 A21 1.66472 0.00117 0.00000 0.05557 0.05503 1.71975 A22 2.04490 -0.00061 0.00000 -0.02117 -0.02101 2.02389 A23 1.66098 -0.00113 0.00000 0.00557 0.00604 1.66701 A24 1.71404 -0.00028 0.00000 -0.02267 -0.02291 1.69113 A25 1.97956 0.00060 0.00000 0.00420 0.00008 1.97964 A26 1.92197 0.00006 0.00000 0.00380 0.00472 1.92669 A27 1.90128 -0.00023 0.00000 -0.00091 0.00054 1.90181 A28 1.93409 -0.00091 0.00000 -0.01771 -0.01653 1.91756 A29 1.86759 0.00018 0.00000 0.00687 0.00822 1.87581 A30 1.85400 0.00029 0.00000 0.00415 0.00355 1.85755 A31 1.90538 -0.00113 0.00000 -0.00589 -0.00621 1.89917 A32 2.35019 -0.00042 0.00000 0.00297 0.00310 2.35328 A33 2.02761 0.00155 0.00000 0.00288 0.00303 2.03064 A34 1.75558 -0.00057 0.00000 0.03887 0.04031 1.79589 A35 1.88719 -0.00062 0.00000 -0.04013 -0.04171 1.84548 A36 1.53001 0.00089 0.00000 0.01770 0.01738 1.54738 A37 1.86572 0.00105 0.00000 -0.00023 -0.00084 1.86488 A38 2.10510 -0.00068 0.00000 0.00285 0.00220 2.10730 A39 2.20146 -0.00034 0.00000 -0.00987 -0.00862 2.19283 A40 1.86342 0.00121 0.00000 0.05745 0.05623 1.91964 A41 1.74968 -0.00125 0.00000 -0.03160 -0.03196 1.71772 A42 1.56894 -0.00078 0.00000 -0.01106 -0.00995 1.55899 A43 1.86027 0.00182 0.00000 0.01998 0.01986 1.88013 A44 2.19923 -0.00051 0.00000 -0.01845 -0.01791 2.18132 A45 2.10643 -0.00099 0.00000 -0.01055 -0.01112 2.09531 A46 1.90995 -0.00203 0.00000 -0.01652 -0.01693 1.89302 A47 2.35475 -0.00058 0.00000 -0.00239 -0.00220 2.35255 A48 2.01848 0.00261 0.00000 0.01893 0.01912 2.03760 A49 1.88277 0.00032 0.00000 0.00468 0.00440 1.88716 D1 0.58119 -0.00017 0.00000 -0.10645 -0.10589 0.47530 D2 -2.96083 0.00005 0.00000 -0.08592 -0.08505 -3.04589 D3 -1.19340 0.00026 0.00000 -0.07505 -0.07350 -1.26691 D4 2.74794 -0.00050 0.00000 -0.12246 -0.12279 2.62515 D5 -0.79408 -0.00027 0.00000 -0.10194 -0.10196 -0.89604 D6 0.97334 -0.00007 0.00000 -0.09106 -0.09041 0.88294 D7 -1.52135 -0.00041 0.00000 -0.12019 -0.12016 -1.64151 D8 1.21982 -0.00019 0.00000 -0.09966 -0.09932 1.12049 D9 2.98724 0.00001 0.00000 -0.08879 -0.08777 2.89947 D10 -0.02185 0.00011 0.00000 0.15377 0.15406 0.13221 D11 2.15682 -0.00059 0.00000 0.13648 0.13599 2.29281 D12 -2.09963 -0.00034 0.00000 0.14309 0.14326 -1.95638 D13 -2.18629 0.00033 0.00000 0.16025 0.16093 -2.02536 D14 -0.00762 -0.00037 0.00000 0.14296 0.14286 0.13523 D15 2.01911 -0.00013 0.00000 0.14956 0.15012 2.16923 D16 2.06608 0.00025 0.00000 0.16281 0.16315 2.22923 D17 -2.03844 -0.00045 0.00000 0.14552 0.14507 -1.89337 D18 -0.01171 -0.00021 0.00000 0.15212 0.15234 0.14064 D19 -0.59263 -0.00006 0.00000 0.01396 0.01458 -0.57805 D20 2.69722 0.00062 0.00000 0.03934 0.03953 2.73675 D21 2.96392 -0.00013 0.00000 -0.00983 -0.00920 2.95472 D22 -0.02941 0.00055 0.00000 0.01555 0.01575 -0.01366 D23 1.17561 -0.00124 0.00000 -0.04206 -0.04183 1.13378 D24 -1.81772 -0.00056 0.00000 -0.01669 -0.01688 -1.83460 D25 3.06495 0.00087 0.00000 -0.05567 -0.05564 3.00932 D26 1.11263 0.00017 0.00000 -0.05869 -0.05686 1.05577 D27 -1.11124 0.00031 0.00000 -0.04687 -0.04598 -1.15722 D28 0.95045 0.00104 0.00000 -0.05222 -0.05183 0.89863 D29 -1.00187 0.00034 0.00000 -0.05525 -0.05305 -1.05492 D30 3.05744 0.00048 0.00000 -0.04342 -0.04217 3.01527 D31 -1.16760 0.00046 0.00000 -0.05332 -0.05385 -1.22144 D32 -3.11992 -0.00025 0.00000 -0.05635 -0.05507 3.10820 D33 0.93939 -0.00010 0.00000 -0.04452 -0.04419 0.89520 D34 -0.00197 0.00012 0.00000 0.01227 0.01205 0.01008 D35 -2.98724 0.00031 0.00000 0.03675 0.03645 -2.95078 D36 2.99181 -0.00052 0.00000 -0.01365 -0.01355 2.97825 D37 0.00654 -0.00034 0.00000 0.01083 0.01085 0.01739 D38 0.58725 -0.00053 0.00000 0.04467 0.04384 0.63110 D39 -2.93287 -0.00044 0.00000 -0.00417 -0.00540 -2.93826 D40 -1.14399 0.00014 0.00000 0.00982 0.01072 -1.13327 D41 -2.71189 -0.00064 0.00000 0.02114 0.02059 -2.69130 D42 0.05118 -0.00055 0.00000 -0.02770 -0.02865 0.02253 D43 1.84005 0.00003 0.00000 -0.01371 -0.01253 1.82752 D44 -0.54749 -0.00015 0.00000 -0.13632 -0.13600 -0.68349 D45 -2.71960 0.00003 0.00000 -0.13063 -0.12945 -2.84906 D46 1.54953 0.00005 0.00000 -0.13025 -0.12966 1.41987 D47 2.96569 -0.00057 0.00000 -0.10021 -0.10124 2.86445 D48 0.79358 -0.00040 0.00000 -0.09452 -0.09469 0.69889 D49 -1.22047 -0.00037 0.00000 -0.09415 -0.09490 -1.31537 D50 1.18588 0.00048 0.00000 -0.07308 -0.07435 1.11153 D51 -0.98624 0.00066 0.00000 -0.06740 -0.06780 -1.05404 D52 -3.00029 0.00069 0.00000 -0.06702 -0.06801 -3.06830 D53 1.02046 0.00014 0.00000 -0.08200 -0.08318 0.93728 D54 -0.91586 -0.00173 0.00000 -0.10912 -0.10885 -1.02471 D55 -3.03155 -0.00042 0.00000 -0.09262 -0.09281 -3.12436 D56 -1.09379 0.00044 0.00000 -0.06297 -0.06382 -1.15761 D57 -3.03011 -0.00143 0.00000 -0.09010 -0.08950 -3.11960 D58 1.13739 -0.00012 0.00000 -0.07360 -0.07345 1.06394 D59 3.12228 0.00135 0.00000 -0.03832 -0.03949 3.08279 D60 1.18597 -0.00051 0.00000 -0.06545 -0.06517 1.12080 D61 -0.92972 0.00080 0.00000 -0.04895 -0.04912 -0.97884 D62 -1.94737 0.00019 0.00000 -0.02127 -0.01974 -1.96712 D63 0.02144 -0.00038 0.00000 -0.04947 -0.04940 -0.02795 D64 2.70258 -0.00037 0.00000 -0.06635 -0.06574 2.63683 D65 1.19780 0.00049 0.00000 -0.00864 -0.00762 1.19018 D66 -3.11657 -0.00008 0.00000 -0.03684 -0.03727 3.12934 D67 -0.43543 -0.00007 0.00000 -0.05372 -0.05362 -0.48906 D68 0.00028 0.00000 0.00000 0.02102 0.02145 0.02173 D69 3.13903 -0.00024 0.00000 0.01101 0.01187 -3.13229 D70 -0.01417 0.00022 0.00000 0.08628 0.08703 0.07286 D71 1.84421 0.00004 0.00000 0.08195 0.08302 1.92723 D72 -1.80323 0.00051 0.00000 0.06297 0.06380 -1.73944 D73 -1.89123 0.00068 0.00000 0.05925 0.05949 -1.83174 D74 -0.03285 0.00050 0.00000 0.05492 0.05549 0.02263 D75 2.60289 0.00096 0.00000 0.03594 0.03626 2.63915 D76 1.74363 0.00075 0.00000 0.07277 0.07302 1.81665 D77 -2.68117 0.00057 0.00000 0.06843 0.06901 -2.61217 D78 -0.04543 0.00103 0.00000 0.04945 0.04978 0.00435 D79 1.97325 0.00079 0.00000 0.01155 0.01003 1.98328 D80 -1.17065 0.00090 0.00000 0.01900 0.01758 -1.15307 D81 0.03448 -0.00060 0.00000 -0.04483 -0.04451 -0.01003 D82 -3.10942 -0.00049 0.00000 -0.03739 -0.03696 3.13680 D83 -2.63382 -0.00114 0.00000 -0.02363 -0.02339 -2.65721 D84 0.50546 -0.00103 0.00000 -0.01619 -0.01584 0.48962 D85 -0.02101 0.00037 0.00000 0.01401 0.01336 -0.00766 D86 3.12239 0.00029 0.00000 0.00819 0.00738 3.12977 Item Value Threshold Converged? Maximum Force 0.003726 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.293841 0.001800 NO RMS Displacement 0.074814 0.001200 NO Predicted change in Energy=-2.166681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.082702 -0.608785 0.456803 2 6 0 -0.224431 -1.206275 0.844457 3 6 0 -1.398780 -0.816701 0.187436 4 6 0 -1.502206 0.503575 -0.264558 5 6 0 -0.416826 1.353632 -0.042415 6 6 0 0.959782 0.790752 -0.134045 7 1 0 1.775125 -0.581930 1.340476 8 1 0 -0.187259 -2.178247 1.362622 9 1 0 -2.276010 -1.480633 0.176128 10 1 0 -2.463804 0.901152 -0.621788 11 1 0 -0.504826 2.440566 -0.199092 12 1 0 1.689844 1.487323 0.355872 13 1 0 1.238100 0.753320 -1.225231 14 1 0 1.558415 -1.295307 -0.297913 15 6 0 -1.839416 -0.220947 3.020096 16 6 0 -0.458866 0.084079 2.562017 17 6 0 -0.478259 1.395618 2.054086 18 6 0 -1.853476 1.923700 2.220384 19 8 0 -2.650082 0.918643 2.814776 20 1 0 0.403685 -0.409901 3.018645 21 1 0 0.375588 2.080680 2.052454 22 8 0 -2.406392 2.981722 1.960931 23 8 0 -2.385443 -1.191208 3.521710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488579 0.000000 3 C 2.504704 1.400907 0.000000 4 C 2.905075 2.405454 1.399330 0.000000 5 C 2.519699 2.716005 2.393201 1.396422 0.000000 6 C 1.524111 2.519513 2.872293 2.482114 1.490060 7 H 1.122963 2.152687 3.385009 3.807276 3.234723 8 H 2.212808 1.102091 2.168560 3.401318 3.808017 9 H 3.481357 2.175067 1.100212 2.174869 3.396673 10 H 4.002621 3.406746 2.177186 1.100160 2.174979 11 H 3.499856 3.803560 3.399757 2.179676 1.101688 12 H 2.184600 3.340454 3.857006 3.397334 2.148154 13 H 2.169958 3.203532 3.378421 2.914540 2.120898 14 H 1.125705 2.119310 3.034737 3.550280 3.314172 15 C 3.906362 2.883133 2.927976 3.380472 3.725860 16 C 2.699707 2.161015 2.708040 3.042048 2.897688 17 C 3.000924 2.880534 3.037449 2.687065 2.097821 18 C 4.259676 3.787309 3.442300 2.883588 2.740292 19 O 4.671911 3.779050 3.388228 3.312430 3.652422 20 H 2.657753 2.399132 3.380845 3.904648 3.626758 21 H 3.206140 3.552936 3.875757 3.373709 2.354781 22 O 5.227612 4.852504 4.311449 3.451314 3.259209 23 O 4.664858 3.440623 3.497306 4.241252 4.801526 6 7 8 9 10 6 C 0.000000 7 H 2.173304 0.000000 8 H 3.517196 2.529756 0.000000 9 H 3.965570 4.309880 2.501462 0.000000 10 H 3.459917 4.900870 4.313147 2.518895 0.000000 11 H 2.207078 4.087044 4.886024 4.318991 2.527066 12 H 1.121704 2.293147 4.239512 4.956720 4.307228 13 H 1.126743 2.941792 4.162056 4.393554 3.753676 14 H 2.176432 1.800052 2.565996 3.868059 4.594298 15 C 4.336779 4.002042 3.050879 3.140951 3.861642 16 C 3.127410 2.631814 2.574964 3.382721 3.850194 17 C 2.687330 3.081829 3.651754 3.877042 3.368559 18 C 3.839444 4.496573 4.509768 3.993369 3.081565 19 O 4.662941 4.899769 4.214851 3.585933 3.441653 20 H 3.419103 2.174096 2.493727 4.050572 4.816026 21 H 2.604990 3.091134 4.350991 4.820220 4.074924 22 O 4.529945 5.528984 5.648700 4.807820 3.317003 23 O 5.336969 4.737017 3.235417 3.359861 4.642487 11 12 13 14 15 11 H 0.000000 12 H 2.456265 0.000000 13 H 2.633923 1.800756 0.000000 14 H 4.268897 2.861423 2.271430 0.000000 15 C 4.384969 4.740459 5.333207 4.869157 0.000000 16 C 3.630271 3.384246 4.203668 3.761825 1.486202 17 C 2.483835 2.755542 3.756641 4.113516 2.323619 18 C 2.817778 4.027648 4.774924 5.323986 2.288941 19 O 4.000222 5.020415 5.609540 5.683472 1.413506 20 H 4.393676 3.513406 4.478818 3.621726 2.251046 21 H 2.444199 2.226596 3.639922 4.280256 3.337673 22 O 2.928225 4.646353 5.329139 6.254203 3.420583 23 O 5.529093 5.814209 6.280502 5.491300 1.221134 16 17 18 19 20 16 C 0.000000 17 C 1.406592 0.000000 18 C 2.333636 1.482481 0.000000 19 O 2.358349 2.350100 1.413514 0.000000 20 H 1.093856 2.228922 3.343306 3.336478 0.000000 21 H 2.223147 1.094699 2.240886 3.329586 2.671574 22 O 3.542668 2.498421 1.221656 2.246049 4.529725 23 O 2.501813 3.533121 3.417469 2.240817 2.939856 21 22 23 21 H 0.000000 22 O 2.925691 0.000000 23 O 4.526285 4.455314 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.373161 -0.733925 -0.586081 2 6 0 -1.330812 -1.384370 0.254333 3 6 0 -0.883450 -0.762531 1.427246 4 6 0 -0.834921 0.635505 1.462806 5 6 0 -1.249571 1.329520 0.324209 6 6 0 -2.389275 0.785406 -0.466547 7 1 0 -2.240080 -1.022710 -1.663086 8 1 0 -1.212125 -2.473673 0.136270 9 1 0 -0.427692 -1.357292 2.232857 10 1 0 -0.327293 1.159028 2.286571 11 1 0 -1.059613 2.409317 0.216174 12 1 0 -2.407052 1.257327 -1.483992 13 1 0 -3.340124 1.102163 0.048334 14 1 0 -3.370940 -1.146903 -0.268123 15 6 0 1.498064 -1.123456 -0.237438 16 6 0 0.292767 -0.727894 -1.011769 17 6 0 0.242709 0.677744 -0.998342 18 6 0 1.425181 1.164299 -0.248159 19 8 0 2.166983 0.044931 0.193165 20 1 0 -0.098893 -1.372086 -1.804321 21 1 0 -0.201131 1.297454 -1.784046 22 8 0 1.860486 2.265507 0.052330 23 8 0 2.010001 -2.187241 0.074732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2542929 0.8646470 0.6535629 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 469.0572537819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.015094 0.002093 0.004560 Ang= -1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.508608534000E-01 A.U. after 15 cycles NFock= 14 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 0.001896708 0.000548360 -0.001652669 2 6 -0.005552758 0.005921624 0.004356623 3 6 0.001007167 0.006857858 -0.001768155 4 6 -0.003586347 -0.010906155 0.003260817 5 6 0.003952195 0.001102887 0.006026189 6 6 0.002805459 -0.001526187 -0.002710698 7 1 0.000096354 -0.000848835 -0.000004574 8 1 0.000246960 0.000224087 0.000147189 9 1 0.000087708 0.000004999 -0.000597465 10 1 0.000009665 -0.000578119 -0.000555481 11 1 -0.001708092 0.000463079 -0.002443802 12 1 0.000737749 -0.000779462 0.000538715 13 1 0.000108507 0.000031157 0.000258712 14 1 0.000261201 0.000792084 -0.000650395 15 6 -0.002547135 0.002030169 0.001686490 16 6 0.001574622 -0.013091144 -0.003732710 17 6 0.006802713 0.011739296 -0.007984075 18 6 -0.006891145 -0.002242361 0.003441792 19 8 0.000653329 0.000348577 -0.001657852 20 1 -0.000965900 -0.000018369 0.001067189 21 1 0.000588419 0.000865015 0.002268344 22 8 0.000273027 -0.003089788 0.001655125 23 8 0.000149594 0.002151230 -0.000949307 ------------------------------------------------------------------- Cartesian Forces: Max 0.013091144 RMS 0.003636356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009202323 RMS 0.001610243 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05081 0.00006 0.00535 0.00896 0.01038 Eigenvalues --- 0.01150 0.01247 0.01777 0.01930 0.02177 Eigenvalues --- 0.02574 0.02859 0.03164 0.03338 0.03592 Eigenvalues --- 0.03683 0.03768 0.03917 0.03971 0.04028 Eigenvalues --- 0.04336 0.04419 0.04783 0.04985 0.05138 Eigenvalues --- 0.05972 0.06612 0.06808 0.06934 0.07053 Eigenvalues --- 0.08224 0.09745 0.09880 0.10277 0.10710 Eigenvalues --- 0.11894 0.14409 0.15220 0.16886 0.20600 Eigenvalues --- 0.22271 0.28236 0.29132 0.30234 0.32012 Eigenvalues --- 0.32917 0.36230 0.37588 0.40044 0.40053 Eigenvalues --- 0.40160 0.40442 0.40720 0.41107 0.41256 Eigenvalues --- 0.42898 0.44391 0.45459 0.50742 0.52886 Eigenvalues --- 0.64394 0.94503 0.957401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D83 D84 1 0.66464 0.47153 0.16444 -0.15089 -0.13243 D20 D19 D44 D67 A42 1 0.12080 0.11404 0.10616 0.10589 -0.10484 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05824 -0.03130 -0.00619 -0.05081 2 R2 0.00527 -0.01038 -0.00001 0.00006 3 R3 0.00140 0.00155 0.00081 0.00535 4 R4 0.00148 0.00340 -0.00033 0.00896 5 R5 0.02965 -0.07777 -0.00033 0.01038 6 R6 0.00085 -0.00930 -0.00039 0.01150 7 R7 -0.43995 0.66464 -0.00065 0.01247 8 R8 -0.01778 0.05893 -0.00029 0.01777 9 R9 0.00080 0.00365 0.00024 0.01930 10 R10 0.12855 -0.06888 0.00034 0.02177 11 R11 0.00080 0.00249 -0.00208 0.02574 12 R12 -0.06462 -0.01113 -0.00031 0.02859 13 R13 0.00084 0.00254 -0.00076 0.03164 14 R14 -0.42248 0.47153 -0.00095 0.03338 15 R15 0.00137 0.00074 0.00064 0.03592 16 R16 0.00150 0.00217 0.00053 0.03683 17 R17 0.00791 -0.01613 0.00043 0.03768 18 R18 0.01617 0.00361 -0.00257 0.03917 19 R19 -0.00099 -0.00012 -0.00154 0.03971 20 R20 0.08759 -0.09196 -0.00037 0.04028 21 R21 0.00063 -0.01085 0.00073 0.04336 22 R22 -0.01513 0.01368 0.00206 0.04419 23 R23 0.00065 -0.00417 0.00050 0.04783 24 R24 -0.00333 -0.00217 -0.00190 0.04985 25 R25 -0.00097 -0.00110 0.00030 0.05138 26 A1 0.04999 0.01284 0.00331 0.05972 27 A2 -0.02327 0.00210 -0.00126 0.06612 28 A3 -0.00626 -0.00682 0.00177 0.06808 29 A4 -0.01318 0.00645 -0.00043 0.06934 30 A5 -0.01571 -0.01082 0.00042 0.07053 31 A6 0.00589 -0.00536 0.00147 0.08224 32 A7 0.00719 0.03301 0.00052 0.09745 33 A8 -0.03026 -0.00065 -0.00011 0.09880 34 A9 -0.00550 -0.04716 0.00112 0.10277 35 A10 0.02866 0.01871 -0.00212 0.10710 36 A11 -0.02411 -0.04435 -0.00097 0.11894 37 A12 0.01461 -0.04246 0.00036 0.14409 38 A13 -0.05050 0.01518 -0.00037 0.15220 39 A14 0.02668 0.01627 -0.00135 0.16886 40 A15 0.02244 -0.03200 -0.00060 0.20600 41 A16 0.03636 0.00865 0.00744 0.22271 42 A17 -0.01727 -0.01978 0.00233 0.28236 43 A18 -0.02038 0.01257 0.00551 0.29132 44 A19 -0.00020 0.03132 0.00359 0.30234 45 A20 -0.02507 -0.00649 -0.00561 0.32012 46 A21 -0.00248 -0.03110 0.00425 0.32917 47 A22 0.03230 0.00665 -0.00192 0.36230 48 A23 -0.02217 -0.01735 -0.00109 0.37588 49 A24 0.00829 -0.02683 -0.00036 0.40044 50 A25 -0.04149 0.01606 0.00002 0.40053 51 A26 0.00940 0.00649 -0.00014 0.40160 52 A27 0.01524 -0.01966 -0.00023 0.40442 53 A28 0.01862 0.00318 0.00091 0.40720 54 A29 0.00658 -0.01152 0.00033 0.41107 55 A30 -0.00638 0.00392 -0.00151 0.41256 56 A31 0.01608 -0.00999 -0.00120 0.42898 57 A32 -0.00602 0.00943 0.00002 0.44391 58 A33 -0.01031 0.00039 -0.00052 0.45459 59 A34 0.08669 -0.06849 -0.01073 0.50742 60 A35 0.00353 -0.05411 0.00485 0.52886 61 A36 -0.07172 -0.02442 -0.00248 0.64394 62 A37 -0.04112 0.02892 -0.00134 0.94503 63 A38 -0.00001 0.00171 -0.00353 0.95740 64 A39 0.03933 0.04255 0.000001000.00000 65 A40 0.04571 0.00105 0.000001000.00000 66 A41 -0.08690 0.00797 0.000001000.00000 67 A42 0.04406 -0.10484 0.000001000.00000 68 A43 0.02275 -0.00412 0.000001000.00000 69 A44 -0.04043 0.04497 0.000001000.00000 70 A45 0.01161 0.01452 0.000001000.00000 71 A46 -0.00890 -0.00058 0.000001000.00000 72 A47 0.00632 -0.00127 0.000001000.00000 73 A48 0.00249 0.00178 0.000001000.00000 74 A49 0.01430 -0.01593 0.000001000.00000 75 D1 -0.00137 -0.09557 0.000001000.00000 76 D2 0.02041 0.05193 0.000001000.00000 77 D3 0.02892 -0.02088 0.000001000.00000 78 D4 -0.00009 -0.07622 0.000001000.00000 79 D5 0.02169 0.07129 0.000001000.00000 80 D6 0.03020 -0.00152 0.000001000.00000 81 D7 -0.00883 -0.08529 0.000001000.00000 82 D8 0.01295 0.06221 0.000001000.00000 83 D9 0.02146 -0.01060 0.000001000.00000 84 D10 -0.01179 -0.00974 0.000001000.00000 85 D11 -0.01063 0.01127 0.000001000.00000 86 D12 -0.00405 0.00817 0.000001000.00000 87 D13 -0.00713 -0.02652 0.000001000.00000 88 D14 -0.00598 -0.00550 0.000001000.00000 89 D15 0.00061 -0.00861 0.000001000.00000 90 D16 0.00221 -0.01760 0.000001000.00000 91 D17 0.00336 0.00342 0.000001000.00000 92 D18 0.00995 0.00032 0.000001000.00000 93 D19 0.08912 0.11404 0.000001000.00000 94 D20 0.09602 0.12080 0.000001000.00000 95 D21 0.07956 -0.03393 0.000001000.00000 96 D22 0.08646 -0.02716 0.000001000.00000 97 D23 0.06956 0.03855 0.000001000.00000 98 D24 0.07646 0.04531 0.000001000.00000 99 D25 -0.11346 0.01805 0.000001000.00000 100 D26 -0.10384 0.03287 0.000001000.00000 101 D27 -0.12198 0.00597 0.000001000.00000 102 D28 -0.11637 -0.00100 0.000001000.00000 103 D29 -0.10675 0.01382 0.000001000.00000 104 D30 -0.12489 -0.01308 0.000001000.00000 105 D31 -0.14336 0.00089 0.000001000.00000 106 D32 -0.13375 0.01570 0.000001000.00000 107 D33 -0.15188 -0.01119 0.000001000.00000 108 D34 -0.09889 -0.01461 0.000001000.00000 109 D35 -0.08895 -0.02493 0.000001000.00000 110 D36 -0.10538 -0.01641 0.000001000.00000 111 D37 -0.09543 -0.02674 0.000001000.00000 112 D38 0.08591 -0.09869 0.000001000.00000 113 D39 0.11241 -0.01376 0.000001000.00000 114 D40 0.11330 -0.06838 0.000001000.00000 115 D41 0.07629 -0.09187 0.000001000.00000 116 D42 0.10280 -0.00694 0.000001000.00000 117 D43 0.10369 -0.06156 0.000001000.00000 118 D44 -0.00005 0.10616 0.000001000.00000 119 D45 0.00359 0.08350 0.000001000.00000 120 D46 -0.00216 0.08353 0.000001000.00000 121 D47 -0.01181 0.02907 0.000001000.00000 122 D48 -0.00816 0.00642 0.000001000.00000 123 D49 -0.01392 0.00645 0.000001000.00000 124 D50 -0.01585 0.06699 0.000001000.00000 125 D51 -0.01221 0.04433 0.000001000.00000 126 D52 -0.01796 0.04436 0.000001000.00000 127 D53 -0.10297 0.04282 0.000001000.00000 128 D54 -0.10286 0.04344 0.000001000.00000 129 D55 -0.11555 0.04539 0.000001000.00000 130 D56 -0.09719 0.02069 0.000001000.00000 131 D57 -0.09708 0.02131 0.000001000.00000 132 D58 -0.10977 0.02326 0.000001000.00000 133 D59 -0.12750 0.02167 0.000001000.00000 134 D60 -0.12739 0.02229 0.000001000.00000 135 D61 -0.14008 0.02424 0.000001000.00000 136 D62 0.08200 0.02029 0.000001000.00000 137 D63 0.10681 -0.05736 0.000001000.00000 138 D64 0.11407 0.09177 0.000001000.00000 139 D65 0.10246 0.03440 0.000001000.00000 140 D66 0.12727 -0.04325 0.000001000.00000 141 D67 0.13453 0.10589 0.000001000.00000 142 D68 -0.08946 0.03240 0.000001000.00000 143 D69 -0.10566 0.02134 0.000001000.00000 144 D70 0.07190 -0.03801 0.000001000.00000 145 D71 0.00267 -0.03032 0.000001000.00000 146 D72 -0.00195 0.07676 0.000001000.00000 147 D73 -0.01009 0.04967 0.000001000.00000 148 D74 -0.07932 0.05736 0.000001000.00000 149 D75 -0.08394 0.16444 0.000001000.00000 150 D76 -0.00223 -0.09423 0.000001000.00000 151 D77 -0.07146 -0.08654 0.000001000.00000 152 D78 -0.07608 0.02054 0.000001000.00000 153 D79 0.04715 -0.03561 0.000001000.00000 154 D80 0.06945 -0.01715 0.000001000.00000 155 D81 0.02644 -0.03881 0.000001000.00000 156 D82 0.04875 -0.02036 0.000001000.00000 157 D83 0.04960 -0.15089 0.000001000.00000 158 D84 0.07191 -0.13243 0.000001000.00000 159 D85 0.04075 0.00261 0.000001000.00000 160 D86 0.02304 -0.01206 0.000001000.00000 RFO step: Lambda0=7.443804549D-04 Lambda=-2.02184643D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02988956 RMS(Int)= 0.00047202 Iteration 2 RMS(Cart)= 0.00060182 RMS(Int)= 0.00016387 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00016387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81301 0.00321 0.00000 0.00444 0.00443 2.81744 R2 2.88015 -0.00083 0.00000 -0.00350 -0.00381 2.87634 R3 2.12209 0.00004 0.00000 0.00003 0.00003 2.12212 R4 2.12727 0.00006 0.00000 -0.00019 -0.00019 2.12709 R5 2.64733 -0.00214 0.00000 -0.02125 -0.02125 2.62608 R6 2.08265 -0.00012 0.00000 -0.00036 -0.00036 2.08229 R7 4.08373 -0.00501 0.00000 0.05267 0.05268 4.13640 R8 2.64435 -0.00920 0.00000 -0.01182 -0.01166 2.63269 R9 2.07910 -0.00007 0.00000 0.00120 0.00120 2.08030 R10 2.63886 0.00491 0.00000 0.00387 0.00403 2.64288 R11 2.07900 -0.00004 0.00000 0.00036 0.00036 2.07936 R12 2.81581 0.00329 0.00000 0.00535 0.00513 2.82093 R13 2.08189 0.00094 0.00000 0.00279 0.00279 2.08468 R14 3.96431 -0.00099 0.00000 0.07429 0.07437 4.03868 R15 2.11971 0.00023 0.00000 0.00000 0.00000 2.11971 R16 2.12924 -0.00022 0.00000 -0.00045 -0.00045 2.12878 R17 2.80852 0.00196 0.00000 0.00101 0.00105 2.80957 R18 2.67114 -0.00222 0.00000 -0.00880 -0.00885 2.66229 R19 2.30761 -0.00217 0.00000 -0.00109 -0.00109 2.30652 R20 2.65807 0.00733 0.00000 0.01106 0.01127 2.66935 R21 2.06709 -0.00031 0.00000 -0.00322 -0.00322 2.06387 R22 2.80148 0.00525 0.00000 0.02236 0.02237 2.82385 R23 2.06868 0.00100 0.00000 -0.00233 -0.00233 2.06635 R24 2.67116 -0.00308 0.00000 -0.01400 -0.01407 2.65709 R25 2.30860 -0.00315 0.00000 -0.00197 -0.00197 2.30662 A1 1.98091 -0.00008 0.00000 -0.00344 -0.00327 1.97764 A2 1.92422 -0.00018 0.00000 -0.00827 -0.00829 1.91594 A3 1.87642 0.00048 0.00000 0.00834 0.00827 1.88469 A4 1.91010 0.00067 0.00000 0.00968 0.00954 1.91963 A5 1.91154 -0.00084 0.00000 -0.00654 -0.00648 1.90506 A6 1.85625 -0.00008 0.00000 0.00030 0.00036 1.85660 A7 2.09710 0.00017 0.00000 0.01180 0.01188 2.10898 A8 2.03400 -0.00029 0.00000 -0.01078 -0.01110 2.02290 A9 1.63341 0.00156 0.00000 0.00151 0.00145 1.63486 A10 2.08752 -0.00024 0.00000 0.00559 0.00567 2.09319 A11 1.68683 0.00034 0.00000 0.00101 0.00084 1.68767 A12 1.72803 -0.00096 0.00000 -0.02002 -0.01991 1.70812 A13 2.06670 0.00128 0.00000 -0.00411 -0.00432 2.06237 A14 2.10063 -0.00036 0.00000 0.00636 0.00646 2.10709 A15 2.10263 -0.00085 0.00000 -0.00228 -0.00218 2.10045 A16 2.05502 0.00082 0.00000 0.00325 0.00318 2.05819 A17 2.10650 -0.00087 0.00000 -0.00254 -0.00255 2.10395 A18 2.10718 0.00013 0.00000 0.00102 0.00103 2.10822 A19 2.06956 -0.00089 0.00000 0.00293 0.00305 2.07261 A20 2.11283 -0.00058 0.00000 -0.02742 -0.02732 2.08551 A21 1.71975 -0.00083 0.00000 -0.01093 -0.01128 1.70847 A22 2.02389 0.00104 0.00000 0.01683 0.01644 2.04033 A23 1.66701 0.00197 0.00000 0.02266 0.02272 1.68974 A24 1.69113 0.00002 0.00000 0.00867 0.00840 1.69953 A25 1.97964 -0.00179 0.00000 -0.00520 -0.00532 1.97432 A26 1.92669 0.00035 0.00000 -0.00463 -0.00461 1.92208 A27 1.90181 -0.00010 0.00000 0.00230 0.00232 1.90413 A28 1.91756 0.00113 0.00000 0.01276 0.01279 1.93035 A29 1.87581 0.00073 0.00000 -0.00759 -0.00754 1.86827 A30 1.85755 -0.00023 0.00000 0.00267 0.00267 1.86023 A31 1.89917 0.00184 0.00000 0.00338 0.00336 1.90254 A32 2.35328 0.00015 0.00000 0.00216 0.00214 2.35542 A33 2.03064 -0.00199 0.00000 -0.00540 -0.00542 2.02522 A34 1.79589 0.00067 0.00000 -0.04277 -0.04241 1.75348 A35 1.84548 0.00020 0.00000 0.01276 0.01253 1.85801 A36 1.54738 0.00017 0.00000 0.00656 0.00612 1.55350 A37 1.86488 -0.00116 0.00000 0.00854 0.00840 1.87328 A38 2.10730 0.00001 0.00000 -0.00963 -0.00993 2.09737 A39 2.19283 0.00067 0.00000 0.01089 0.01110 2.20393 A40 1.91964 -0.00243 0.00000 -0.03035 -0.03024 1.88940 A41 1.71772 0.00292 0.00000 0.02055 0.01970 1.73743 A42 1.55899 0.00112 0.00000 0.00586 0.00598 1.56497 A43 1.88013 -0.00352 0.00000 -0.02396 -0.02383 1.85630 A44 2.18132 0.00130 0.00000 0.00927 0.00932 2.19064 A45 2.09531 0.00162 0.00000 0.01908 0.01893 2.11424 A46 1.89302 0.00204 0.00000 0.01513 0.01507 1.90809 A47 2.35255 0.00069 0.00000 -0.00524 -0.00522 2.34733 A48 2.03760 -0.00273 0.00000 -0.00986 -0.00984 2.02776 A49 1.88716 0.00080 0.00000 -0.00283 -0.00298 1.88418 D1 0.47530 0.00047 0.00000 0.00095 0.00103 0.47633 D2 -3.04589 -0.00058 0.00000 0.02060 0.02066 -3.02522 D3 -1.26691 -0.00090 0.00000 -0.00307 -0.00283 -1.26973 D4 2.62515 0.00116 0.00000 0.00485 0.00486 2.63001 D5 -0.89604 0.00011 0.00000 0.02450 0.02450 -0.87155 D6 0.88294 -0.00020 0.00000 0.00082 0.00100 0.88394 D7 -1.64151 0.00124 0.00000 0.00553 0.00550 -1.63600 D8 1.12049 0.00019 0.00000 0.02518 0.02514 1.14563 D9 2.89947 -0.00012 0.00000 0.00150 0.00165 2.90112 D10 0.13221 0.00001 0.00000 -0.00185 -0.00185 0.13037 D11 2.29281 0.00044 0.00000 0.00754 0.00750 2.30031 D12 -1.95638 0.00030 0.00000 0.00949 0.00947 -1.94691 D13 -2.02536 -0.00022 0.00000 0.00404 0.00409 -2.02128 D14 0.13523 0.00022 0.00000 0.01344 0.01344 0.14867 D15 2.16923 0.00008 0.00000 0.01539 0.01540 2.18463 D16 2.22923 -0.00003 0.00000 0.00188 0.00195 2.23118 D17 -1.89337 0.00041 0.00000 0.01128 0.01130 -1.88206 D18 0.14064 0.00027 0.00000 0.01322 0.01327 0.15390 D19 -0.57805 -0.00082 0.00000 0.00024 0.00025 -0.57780 D20 2.73675 -0.00124 0.00000 0.00068 0.00075 2.73750 D21 2.95472 0.00026 0.00000 -0.01655 -0.01663 2.93808 D22 -0.01366 -0.00016 0.00000 -0.01611 -0.01614 -0.02980 D23 1.13378 0.00125 0.00000 0.00498 0.00489 1.13867 D24 -1.83460 0.00083 0.00000 0.00542 0.00538 -1.82922 D25 3.00932 -0.00042 0.00000 0.02629 0.02650 3.03581 D26 1.05577 0.00051 0.00000 0.02924 0.02976 1.08553 D27 -1.15722 -0.00029 0.00000 0.01325 0.01346 -1.14376 D28 0.89863 -0.00092 0.00000 0.01389 0.01404 0.91267 D29 -1.05492 0.00001 0.00000 0.01684 0.01731 -1.03761 D30 3.01527 -0.00079 0.00000 0.00084 0.00100 3.01627 D31 -1.22144 -0.00053 0.00000 0.01249 0.01250 -1.20894 D32 3.10820 0.00040 0.00000 0.01544 0.01577 3.12397 D33 0.89520 -0.00040 0.00000 -0.00055 -0.00053 0.89467 D34 0.01008 0.00004 0.00000 0.00092 0.00092 0.01099 D35 -2.95078 -0.00047 0.00000 -0.00985 -0.00976 -2.96054 D36 2.97825 0.00051 0.00000 0.00136 0.00131 2.97956 D37 0.01739 0.00000 0.00000 -0.00941 -0.00937 0.00803 D38 0.63110 0.00068 0.00000 -0.00533 -0.00530 0.62580 D39 -2.93826 -0.00022 0.00000 -0.02128 -0.02109 -2.95935 D40 -1.13327 -0.00090 0.00000 -0.02616 -0.02602 -1.15929 D41 -2.69130 0.00108 0.00000 0.00506 0.00501 -2.68629 D42 0.02253 0.00018 0.00000 -0.01089 -0.01077 0.01175 D43 1.82752 -0.00050 0.00000 -0.01577 -0.01571 1.81181 D44 -0.68349 0.00047 0.00000 0.00881 0.00875 -0.67474 D45 -2.84906 0.00045 0.00000 0.00887 0.00889 -2.84017 D46 1.41987 -0.00026 0.00000 0.00324 0.00326 1.42313 D47 2.86445 0.00169 0.00000 0.03449 0.03461 2.89906 D48 0.69889 0.00167 0.00000 0.03456 0.03475 0.73364 D49 -1.31537 0.00096 0.00000 0.02893 0.02912 -1.28625 D50 1.11153 0.00045 0.00000 0.00993 0.00965 1.12117 D51 -1.05404 0.00044 0.00000 0.01000 0.00979 -1.04426 D52 -3.06830 -0.00028 0.00000 0.00436 0.00416 -3.06414 D53 0.93728 -0.00114 0.00000 0.03305 0.03282 0.97009 D54 -1.02471 0.00218 0.00000 0.05968 0.05981 -0.96491 D55 -3.12436 0.00015 0.00000 0.03788 0.03784 -3.08652 D56 -1.15761 -0.00051 0.00000 0.02701 0.02680 -1.13081 D57 -3.11960 0.00281 0.00000 0.05364 0.05379 -3.06581 D58 1.06394 0.00078 0.00000 0.03183 0.03183 1.09576 D59 3.08279 -0.00194 0.00000 0.00414 0.00386 3.08665 D60 1.12080 0.00138 0.00000 0.03077 0.03085 1.15165 D61 -0.97884 -0.00065 0.00000 0.00897 0.00889 -0.96996 D62 -1.96712 0.00025 0.00000 0.00975 0.00985 -1.95727 D63 -0.02795 0.00033 0.00000 0.00928 0.00914 -0.01881 D64 2.63683 -0.00037 0.00000 0.03137 0.03112 2.66796 D65 1.19018 0.00008 0.00000 -0.00167 -0.00147 1.18871 D66 3.12934 0.00016 0.00000 -0.00214 -0.00218 3.12716 D67 -0.48906 -0.00055 0.00000 0.01995 0.01980 -0.46925 D68 0.02173 -0.00033 0.00000 -0.01903 -0.01889 0.00284 D69 -3.13229 -0.00017 0.00000 -0.00993 -0.00991 3.14098 D70 0.07286 -0.00051 0.00000 -0.03489 -0.03465 0.03821 D71 1.92723 0.00012 0.00000 -0.03587 -0.03565 1.89159 D72 -1.73944 -0.00075 0.00000 -0.02322 -0.02303 -1.76247 D73 -1.83174 -0.00088 0.00000 0.00423 0.00428 -1.82746 D74 0.02263 -0.00025 0.00000 0.00325 0.00329 0.02592 D75 2.63915 -0.00112 0.00000 0.01591 0.01591 2.65505 D76 1.81665 0.00014 0.00000 -0.01199 -0.01197 1.80468 D77 -2.61217 0.00077 0.00000 -0.01297 -0.01297 -2.62513 D78 0.00435 -0.00010 0.00000 -0.00032 -0.00035 0.00400 D79 1.98328 -0.00252 0.00000 -0.04702 -0.04739 1.93589 D80 -1.15307 -0.00222 0.00000 -0.05599 -0.05621 -1.20928 D81 -0.01003 -0.00001 0.00000 -0.01507 -0.01512 -0.02515 D82 3.13680 0.00030 0.00000 -0.02404 -0.02394 3.11286 D83 -2.65721 0.00082 0.00000 -0.02439 -0.02444 -2.68166 D84 0.48962 0.00112 0.00000 -0.03336 -0.03327 0.45636 D85 -0.00766 0.00024 0.00000 0.02107 0.02113 0.01347 D86 3.12977 0.00001 0.00000 0.02819 0.02814 -3.12528 Item Value Threshold Converged? Maximum Force 0.009202 0.000450 NO RMS Force 0.001610 0.000300 NO Maximum Displacement 0.126978 0.001800 NO RMS Displacement 0.029835 0.001200 NO Predicted change in Energy=-6.735198D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.083594 -0.625192 0.446953 2 6 0 -0.236794 -1.196327 0.838407 3 6 0 -1.403013 -0.801122 0.194277 4 6 0 -1.489537 0.512398 -0.261876 5 6 0 -0.389775 1.351305 -0.055209 6 6 0 0.982825 0.771964 -0.148510 7 1 0 1.771527 -0.615473 1.334496 8 1 0 -0.205029 -2.156629 1.377844 9 1 0 -2.291995 -1.450409 0.191928 10 1 0 -2.447172 0.917438 -0.621948 11 1 0 -0.488834 2.433408 -0.245501 12 1 0 1.732148 1.452498 0.334817 13 1 0 1.248369 0.726487 -1.242323 14 1 0 1.550707 -1.316013 -0.309064 15 6 0 -1.826398 -0.230089 3.011805 16 6 0 -0.447734 0.117009 2.576765 17 6 0 -0.483913 1.438132 2.078126 18 6 0 -1.891049 1.912575 2.245018 19 8 0 -2.667962 0.879363 2.798111 20 1 0 0.412554 -0.378603 3.031812 21 1 0 0.353747 2.140977 2.080098 22 8 0 -2.473586 2.960162 2.014567 23 8 0 -2.355510 -1.219032 3.493256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490924 0.000000 3 C 2.505596 1.389661 0.000000 4 C 2.901302 2.387411 1.393161 0.000000 5 C 2.515854 2.704142 2.392036 1.398554 0.000000 6 C 1.522095 2.517070 2.878250 2.488534 1.492774 7 H 1.122979 2.148686 3.378206 3.801978 3.235850 8 H 2.207352 1.101898 2.161803 3.385609 3.793860 9 H 3.484339 2.169411 1.100848 2.168522 3.395455 10 H 3.998570 3.389161 2.170240 1.100352 2.177686 11 H 3.508141 3.796493 3.389884 2.166091 1.103164 12 H 2.179448 3.338654 3.863650 3.408677 2.159842 13 H 2.169756 3.198806 3.380420 2.916032 2.117346 14 H 1.125607 2.127480 3.040218 3.548013 3.308247 15 C 3.899054 2.860789 2.905821 3.373685 3.737815 16 C 2.726156 2.188890 2.726128 3.049520 2.907599 17 C 3.061880 2.922045 3.067229 2.709958 2.137175 18 C 4.303696 3.792148 3.436258 2.899349 2.803550 19 O 4.676088 3.749601 3.347250 3.299525 3.681616 20 H 2.681902 2.429270 3.395057 3.906433 3.628500 21 H 3.294166 3.609451 3.911327 3.396293 2.394983 22 O 5.288261 4.864463 4.313565 3.484550 3.348829 23 O 4.632498 3.396718 3.459069 4.224781 4.802327 6 7 8 9 10 6 C 0.000000 7 H 2.178609 0.000000 8 H 3.509616 2.506754 0.000000 9 H 3.972314 4.302882 2.502113 0.000000 10 H 3.465572 4.896419 4.298402 2.508619 0.000000 11 H 2.221618 4.111119 4.876908 4.304273 2.504988 12 H 1.121703 2.297262 4.226861 4.963971 4.320695 13 H 1.126503 2.952042 4.158124 4.396604 3.752114 14 H 2.169773 1.800225 2.575830 3.877552 4.590124 15 C 4.345507 3.988352 3.001703 3.107679 3.860872 16 C 3.146838 2.646674 2.581811 3.397874 3.856190 17 C 2.748274 3.139633 3.672939 3.894942 3.378743 18 C 3.910131 4.542526 4.489217 3.960505 3.085298 19 O 4.692798 4.907726 4.159381 3.515876 3.427389 20 H 3.429790 2.187189 2.505672 4.065500 4.817439 21 H 2.690099 3.188109 4.390308 4.843882 4.079613 22 O 4.627514 5.591838 5.633233 4.775785 3.335360 23 O 5.326443 4.696484 3.158896 3.310036 4.637651 11 12 13 14 15 11 H 0.000000 12 H 2.496340 0.000000 13 H 2.631560 1.802361 0.000000 14 H 4.268715 2.848185 2.265875 0.000000 15 C 4.415125 4.760316 5.335432 4.859243 0.000000 16 C 3.651381 3.400257 4.222993 3.791482 1.486758 17 C 2.527813 2.819620 3.812168 4.174167 2.336019 18 C 2.905195 4.121662 4.839866 5.365892 2.276653 19 O 4.053051 5.075162 5.629043 5.680791 1.408822 20 H 4.411427 3.516823 4.493111 3.651792 2.243961 21 H 2.490757 2.328089 3.720163 4.369393 3.353068 22 O 3.053623 4.773134 5.426747 6.315051 3.404561 23 O 5.550054 5.815647 6.260886 5.452116 1.220559 16 17 18 19 20 16 C 0.000000 17 C 1.412557 0.000000 18 C 2.327503 1.494316 0.000000 19 O 2.357878 2.366574 1.406069 0.000000 20 H 1.092152 2.239129 3.342922 3.335667 0.000000 21 H 2.232823 1.093467 2.262405 3.352303 2.693976 22 O 3.536052 2.505875 1.220613 2.231916 4.529012 23 O 2.502912 3.544854 3.403055 2.232513 2.929407 21 22 23 21 H 0.000000 22 O 2.944345 0.000000 23 O 4.541668 4.434651 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.394944 -0.721235 -0.568527 2 6 0 -1.337655 -1.356293 0.269147 3 6 0 -0.876092 -0.736596 1.424176 4 6 0 -0.831057 0.655590 1.450424 5 6 0 -1.266691 1.346526 0.315178 6 6 0 -2.416138 0.797034 -0.462771 7 1 0 -2.266461 -1.029568 -1.640676 8 1 0 -1.208249 -2.442785 0.138881 9 1 0 -0.405162 -1.323557 2.227648 10 1 0 -0.318792 1.183235 2.268928 11 1 0 -1.083787 2.431560 0.236335 12 1 0 -2.454901 1.254729 -1.486112 13 1 0 -3.356950 1.116439 0.068136 14 1 0 -3.391084 -1.128341 -0.238435 15 6 0 1.468142 -1.139047 -0.245073 16 6 0 0.290121 -0.701615 -1.039661 17 6 0 0.272861 0.710748 -1.023883 18 6 0 1.472896 1.137599 -0.242413 19 8 0 2.158053 -0.000996 0.217141 20 1 0 -0.110032 -1.343997 -1.827074 21 1 0 -0.150543 1.349574 -1.803819 22 8 0 1.957160 2.216330 0.060448 23 8 0 1.941949 -2.218279 0.071987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2588876 0.8554180 0.6506187 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 468.4850060044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.000052 -0.000346 0.008215 Ang= -0.94 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) = -0.510307351335E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000504780 -0.000035347 0.000132417 2 6 0.004312571 -0.001150200 0.005074032 3 6 -0.002795612 -0.000903430 -0.000440157 4 6 0.000995000 0.004106231 -0.000111013 5 6 -0.001402685 -0.000013929 -0.000560051 6 6 -0.001364077 0.001249238 0.000467662 7 1 0.000355502 -0.000149303 -0.000336524 8 1 -0.000075487 -0.000457957 0.000231505 9 1 0.000013124 -0.000239473 -0.000102729 10 1 0.000014553 0.000163249 -0.000029688 11 1 0.000931287 -0.000493864 -0.000101471 12 1 -0.000627595 0.000002130 0.000515832 13 1 0.000353259 0.000162937 0.000175635 14 1 -0.000376505 -0.000056938 -0.000117932 15 6 0.000229872 -0.000253161 0.000126085 16 6 0.000878708 -0.000187385 -0.003673073 17 6 -0.003149565 -0.003541240 0.001042706 18 6 0.002714063 0.001613703 -0.001837092 19 8 -0.000369270 -0.000044229 0.000035171 20 1 0.000382038 -0.000274071 -0.000703480 21 1 -0.000777220 0.000282171 -0.000113824 22 8 0.000101664 0.000554283 -0.000095443 23 8 0.000161155 -0.000333415 0.000421430 ------------------------------------------------------------------- Cartesian Forces: Max 0.005074032 RMS 0.001397813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003627224 RMS 0.000703375 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 --- -0.04573 -0.00263 0.00413 0.00883 0.01108 Eigenvalues --- 0.01164 0.01212 0.01763 0.01931 0.02173 Eigenvalues --- 0.02434 0.02846 0.03182 0.03328 0.03569 Eigenvalues --- 0.03665 0.03757 0.03956 0.03970 0.04027 Eigenvalues --- 0.04329 0.04540 0.04784 0.05018 0.05263 Eigenvalues --- 0.06005 0.06591 0.06851 0.07051 0.07094 Eigenvalues --- 0.08283 0.09745 0.09913 0.10316 0.10907 Eigenvalues --- 0.11959 0.14431 0.15231 0.16925 0.20580 Eigenvalues --- 0.22500 0.28304 0.29254 0.30298 0.32379 Eigenvalues --- 0.33282 0.36223 0.37592 0.40045 0.40053 Eigenvalues --- 0.40161 0.40443 0.40725 0.41111 0.41273 Eigenvalues --- 0.42988 0.44399 0.45467 0.51157 0.52989 Eigenvalues --- 0.64566 0.94502 0.957561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D83 D84 1 0.62567 0.46925 0.16829 -0.16270 -0.15035 D20 D44 D19 D67 D38 1 0.12929 0.12912 0.12220 0.11942 -0.11668 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05735 -0.03401 -0.00195 -0.04573 2 R2 0.00628 -0.00621 -0.00169 -0.00263 3 R3 0.00235 0.00175 -0.00037 0.00413 4 R4 0.00247 0.00344 -0.00011 0.00883 5 R5 0.02832 -0.05768 0.00065 0.01108 6 R6 0.00141 -0.00838 0.00020 0.01164 7 R7 -0.43595 0.62567 0.00090 0.01212 8 R8 -0.01713 0.07143 0.00102 0.01763 9 R9 0.00137 0.00320 -0.00012 0.01931 10 R10 0.12735 -0.07835 -0.00002 0.02173 11 R11 0.00135 0.00268 -0.00026 0.02434 12 R12 -0.06382 -0.02132 -0.00037 0.02846 13 R13 0.00147 0.00045 0.00042 0.03182 14 R14 -0.41793 0.46925 0.00002 0.03328 15 R15 0.00229 0.00040 0.00030 0.03569 16 R16 0.00251 0.00227 0.00050 0.03665 17 R17 0.00660 -0.01077 0.00009 0.03757 18 R18 0.01494 0.00957 -0.00023 0.03956 19 R19 -0.00168 0.00004 -0.00039 0.03970 20 R20 0.08601 -0.10030 -0.00012 0.04027 21 R21 0.00098 -0.00979 -0.00003 0.04329 22 R22 -0.01495 -0.00492 -0.00083 0.04540 23 R23 0.00104 -0.00436 -0.00005 0.04784 24 R24 -0.00398 0.00504 0.00017 0.05018 25 R25 -0.00168 -0.00053 0.00139 0.05263 26 A1 0.04933 0.01910 -0.00047 0.06005 27 A2 -0.02392 0.00213 -0.00058 0.06591 28 A3 -0.00505 -0.00818 0.00014 0.06851 29 A4 -0.01159 0.00163 -0.00016 0.07051 30 A5 -0.01648 -0.01038 -0.00194 0.07094 31 A6 0.00524 -0.00619 -0.00090 0.08283 32 A7 0.00840 0.02193 0.00051 0.09745 33 A8 -0.02959 0.00832 0.00019 0.09913 34 A9 -0.00726 -0.04632 -0.00068 0.10316 35 A10 0.02886 0.01936 0.00188 0.10907 36 A11 -0.02585 -0.05485 0.00121 0.11959 37 A12 0.01184 -0.03559 -0.00056 0.14431 38 A13 -0.04914 0.01899 0.00029 0.15231 39 A14 0.02603 0.01273 0.00114 0.16925 40 A15 0.02147 -0.03231 -0.00041 0.20580 41 A16 0.03711 0.00965 -0.00182 0.22500 42 A17 -0.01768 -0.02197 -0.00126 0.28304 43 A18 -0.02077 0.01412 0.00148 0.29254 44 A19 -0.00054 0.03853 -0.00102 0.30298 45 A20 -0.02403 0.00481 0.00251 0.32379 46 A21 -0.00239 -0.04317 0.00375 0.33282 47 A22 0.03366 -0.00258 0.00045 0.36223 48 A23 -0.02298 -0.03385 -0.00073 0.37592 49 A24 0.00467 -0.01683 0.00009 0.40045 50 A25 -0.03961 0.02233 -0.00013 0.40053 51 A26 0.00929 0.00420 0.00003 0.40161 52 A27 0.01452 -0.02276 -0.00028 0.40443 53 A28 0.01931 0.00057 -0.00026 0.40725 54 A29 0.00481 -0.01169 -0.00036 0.41111 55 A30 -0.00662 0.00542 0.00070 0.41273 56 A31 0.01433 -0.00933 0.00186 0.42988 57 A32 -0.00340 0.00610 -0.00070 0.44399 58 A33 -0.01100 0.00316 0.00057 0.45467 59 A34 0.08256 -0.05850 -0.00331 0.51157 60 A35 0.00403 -0.04552 -0.00151 0.52989 61 A36 -0.07365 -0.04251 0.00237 0.64566 62 A37 -0.03951 0.01708 0.00009 0.94502 63 A38 -0.00016 0.00670 0.00066 0.95756 64 A39 0.04046 0.04749 0.000001000.00000 65 A40 0.04465 0.00732 0.000001000.00000 66 A41 -0.08701 -0.00446 0.000001000.00000 67 A42 0.04000 -0.11517 0.000001000.00000 68 A43 0.02126 0.01664 0.000001000.00000 69 A44 -0.03776 0.04735 0.000001000.00000 70 A45 0.01309 -0.00144 0.000001000.00000 71 A46 -0.00885 -0.01071 0.000001000.00000 72 A47 0.00790 0.00342 0.000001000.00000 73 A48 0.00101 0.00732 0.000001000.00000 74 A49 0.01457 -0.01507 0.000001000.00000 75 D1 -0.00931 -0.09533 0.000001000.00000 76 D2 0.01917 0.05619 0.000001000.00000 77 D3 0.02417 -0.00590 0.000001000.00000 78 D4 -0.00717 -0.07795 0.000001000.00000 79 D5 0.02132 0.07356 0.000001000.00000 80 D6 0.02632 0.01147 0.000001000.00000 81 D7 -0.01646 -0.08871 0.000001000.00000 82 D8 0.01203 0.06280 0.000001000.00000 83 D9 0.01702 0.00071 0.000001000.00000 84 D10 -0.00634 -0.02872 0.000001000.00000 85 D11 -0.00299 -0.00833 0.000001000.00000 86 D12 0.00280 -0.01267 0.000001000.00000 87 D13 -0.00182 -0.04644 0.000001000.00000 88 D14 0.00153 -0.02604 0.000001000.00000 89 D15 0.00732 -0.03038 0.000001000.00000 90 D16 0.00796 -0.03390 0.000001000.00000 91 D17 0.01131 -0.01350 0.000001000.00000 92 D18 0.01710 -0.01784 0.000001000.00000 93 D19 0.09216 0.12220 0.000001000.00000 94 D20 0.10089 0.12929 0.000001000.00000 95 D21 0.07460 -0.03315 0.000001000.00000 96 D22 0.08333 -0.02606 0.000001000.00000 97 D23 0.06925 0.03790 0.000001000.00000 98 D24 0.07799 0.04499 0.000001000.00000 99 D25 -0.11925 0.00598 0.000001000.00000 100 D26 -0.10980 0.02470 0.000001000.00000 101 D27 -0.12712 -0.00106 0.000001000.00000 102 D28 -0.12268 -0.00001 0.000001000.00000 103 D29 -0.11324 0.01871 0.000001000.00000 104 D30 -0.13056 -0.00705 0.000001000.00000 105 D31 -0.14909 0.00076 0.000001000.00000 106 D32 -0.13965 0.01947 0.000001000.00000 107 D33 -0.15697 -0.00629 0.000001000.00000 108 D34 -0.09585 -0.01053 0.000001000.00000 109 D35 -0.08509 -0.02382 0.000001000.00000 110 D36 -0.10404 -0.01297 0.000001000.00000 111 D37 -0.09328 -0.02625 0.000001000.00000 112 D38 0.08022 -0.11668 0.000001000.00000 113 D39 0.11120 -0.01657 0.000001000.00000 114 D40 0.10866 -0.06160 0.000001000.00000 115 D41 0.06977 -0.10704 0.000001000.00000 116 D42 0.10075 -0.00694 0.000001000.00000 117 D43 0.09821 -0.05196 0.000001000.00000 118 D44 0.00056 0.12912 0.000001000.00000 119 D45 0.00288 0.10656 0.000001000.00000 120 D46 -0.00204 0.10643 0.000001000.00000 121 D47 -0.01537 0.03006 0.000001000.00000 122 D48 -0.01305 0.00751 0.000001000.00000 123 D49 -0.01797 0.00738 0.000001000.00000 124 D50 -0.01592 0.06831 0.000001000.00000 125 D51 -0.01360 0.04575 0.000001000.00000 126 D52 -0.01853 0.04562 0.000001000.00000 127 D53 -0.10673 0.04499 0.000001000.00000 128 D54 -0.10740 0.02637 0.000001000.00000 129 D55 -0.12009 0.05059 0.000001000.00000 130 D56 -0.10035 0.02247 0.000001000.00000 131 D57 -0.10102 0.00385 0.000001000.00000 132 D58 -0.11371 0.02807 0.000001000.00000 133 D59 -0.13108 0.03576 0.000001000.00000 134 D60 -0.13175 0.01713 0.000001000.00000 135 D61 -0.14445 0.04135 0.000001000.00000 136 D62 0.08006 0.01710 0.000001000.00000 137 D63 0.10539 -0.05102 0.000001000.00000 138 D64 0.11754 0.10079 0.000001000.00000 139 D65 0.09989 0.03573 0.000001000.00000 140 D66 0.12521 -0.03239 0.000001000.00000 141 D67 0.13737 0.11942 0.000001000.00000 142 D68 -0.09001 0.02919 0.000001000.00000 143 D69 -0.10562 0.01453 0.000001000.00000 144 D70 0.07407 -0.03255 0.000001000.00000 145 D71 0.00305 -0.02750 0.000001000.00000 146 D72 0.00385 0.09059 0.000001000.00000 147 D73 -0.00434 0.04516 0.000001000.00000 148 D74 -0.07536 0.05020 0.000001000.00000 149 D75 -0.07456 0.16829 0.000001000.00000 150 D76 -0.00171 -0.10411 0.000001000.00000 151 D77 -0.07273 -0.09907 0.000001000.00000 152 D78 -0.07193 0.01902 0.000001000.00000 153 D79 0.04363 -0.02254 0.000001000.00000 154 D80 0.06521 -0.01019 0.000001000.00000 155 D81 0.02237 -0.03379 0.000001000.00000 156 D82 0.04395 -0.02144 0.000001000.00000 157 D83 0.04000 -0.16270 0.000001000.00000 158 D84 0.06158 -0.15035 0.000001000.00000 159 D85 0.04324 0.00161 0.000001000.00000 160 D86 0.02606 -0.00820 0.000001000.00000 RFO step: Lambda0=8.316021637D-05 Lambda=-3.55999540D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06972235 RMS(Int)= 0.00223889 Iteration 2 RMS(Cart)= 0.00279013 RMS(Int)= 0.00073399 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.00073399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81744 -0.00064 0.00000 -0.00241 -0.00325 2.81419 R2 2.87634 0.00087 0.00000 0.00999 0.00901 2.88535 R3 2.12212 -0.00005 0.00000 -0.00066 -0.00066 2.12146 R4 2.12709 -0.00004 0.00000 -0.00057 -0.00057 2.12652 R5 2.62608 0.00363 0.00000 0.02764 0.02832 2.65440 R6 2.08229 0.00051 0.00000 0.00238 0.00238 2.08466 R7 4.13640 -0.00315 0.00000 -0.13947 -0.13939 3.99701 R8 2.63269 0.00319 0.00000 0.01555 0.01646 2.64915 R9 2.08030 0.00013 0.00000 -0.00143 -0.00143 2.07887 R10 2.64288 -0.00170 0.00000 -0.01548 -0.01531 2.62757 R11 2.07936 0.00006 0.00000 -0.00029 -0.00029 2.07907 R12 2.82093 -0.00127 0.00000 -0.00931 -0.00927 2.81166 R13 2.08468 -0.00055 0.00000 -0.00239 -0.00239 2.08229 R14 4.03868 -0.00154 0.00000 0.00302 0.00304 4.04172 R15 2.11971 -0.00020 0.00000 -0.00016 -0.00016 2.11955 R16 2.12878 -0.00009 0.00000 0.00004 0.00004 2.12882 R17 2.80957 -0.00011 0.00000 0.01119 0.01058 2.82014 R18 2.66229 0.00104 0.00000 0.00407 0.00404 2.66633 R19 2.30652 0.00037 0.00000 0.00057 0.00057 2.30710 R20 2.66935 -0.00106 0.00000 -0.01095 -0.01125 2.65809 R21 2.06387 0.00013 0.00000 0.00210 0.00210 2.06597 R22 2.82385 -0.00242 0.00000 -0.02131 -0.02090 2.80294 R23 2.06635 -0.00041 0.00000 -0.00110 -0.00110 2.06525 R24 2.65709 0.00095 0.00000 0.00816 0.00875 2.66583 R25 2.30662 0.00045 0.00000 0.00154 0.00154 2.30817 A1 1.97764 -0.00006 0.00000 0.00613 0.00307 1.98071 A2 1.91594 -0.00006 0.00000 -0.00127 -0.00069 1.91525 A3 1.88469 0.00011 0.00000 -0.00357 -0.00228 1.88241 A4 1.91963 -0.00009 0.00000 -0.00603 -0.00500 1.91463 A5 1.90506 0.00013 0.00000 0.00003 0.00084 1.90589 A6 1.85660 -0.00004 0.00000 0.00472 0.00426 1.86086 A7 2.10898 -0.00062 0.00000 -0.03226 -0.03264 2.07634 A8 2.02290 0.00046 0.00000 0.02112 0.02118 2.04407 A9 1.63486 -0.00028 0.00000 0.00958 0.00946 1.64432 A10 2.09319 0.00028 0.00000 0.00172 0.00182 2.09500 A11 1.68767 -0.00057 0.00000 0.01522 0.01454 1.70220 A12 1.70812 0.00054 0.00000 0.00060 0.00120 1.70931 A13 2.06237 -0.00047 0.00000 0.00524 0.00450 2.06687 A14 2.10709 0.00010 0.00000 -0.00551 -0.00514 2.10195 A15 2.10045 0.00037 0.00000 0.00119 0.00147 2.10192 A16 2.05819 -0.00016 0.00000 0.00452 0.00327 2.06147 A17 2.10395 0.00024 0.00000 -0.00369 -0.00317 2.10078 A18 2.10822 -0.00007 0.00000 0.00195 0.00249 2.11071 A19 2.07261 0.00059 0.00000 0.01656 0.01541 2.08802 A20 2.08551 0.00007 0.00000 0.01265 0.01356 2.09907 A21 1.70847 -0.00004 0.00000 -0.03492 -0.03516 1.67331 A22 2.04033 -0.00051 0.00000 -0.01977 -0.01980 2.02053 A23 1.68974 -0.00094 0.00000 -0.01860 -0.01867 1.67107 A24 1.69953 0.00062 0.00000 0.03194 0.03267 1.73220 A25 1.97432 0.00106 0.00000 0.01763 0.01551 1.98983 A26 1.92208 -0.00051 0.00000 -0.00420 -0.00406 1.91802 A27 1.90413 -0.00004 0.00000 -0.00669 -0.00557 1.89857 A28 1.93035 -0.00039 0.00000 -0.00578 -0.00471 1.92564 A29 1.86827 -0.00040 0.00000 -0.00481 -0.00457 1.86369 A30 1.86023 0.00025 0.00000 0.00298 0.00263 1.86286 A31 1.90254 -0.00049 0.00000 -0.00118 -0.00270 1.89983 A32 2.35542 -0.00009 0.00000 -0.00639 -0.00563 2.34979 A33 2.02522 0.00058 0.00000 0.00759 0.00834 2.03356 A34 1.75348 0.00017 0.00000 -0.04601 -0.04541 1.70807 A35 1.85801 0.00084 0.00000 0.04672 0.04478 1.90279 A36 1.55350 -0.00069 0.00000 -0.01534 -0.01429 1.53921 A37 1.87328 -0.00045 0.00000 -0.01257 -0.01232 1.86096 A38 2.09737 0.00042 0.00000 0.01350 0.01302 2.11039 A39 2.20393 -0.00006 0.00000 0.00586 0.00615 2.21008 A40 1.88940 0.00045 0.00000 -0.01941 -0.02155 1.86785 A41 1.73743 -0.00105 0.00000 0.01437 0.01637 1.75380 A42 1.56497 -0.00001 0.00000 -0.01326 -0.01293 1.55204 A43 1.85630 0.00171 0.00000 0.02325 0.02243 1.87873 A44 2.19064 -0.00052 0.00000 0.02073 0.02171 2.21235 A45 2.11424 -0.00100 0.00000 -0.03588 -0.03597 2.07827 A46 1.90809 -0.00078 0.00000 -0.01056 -0.01097 1.89712 A47 2.34733 0.00000 0.00000 0.00183 0.00140 2.34873 A48 2.02776 0.00078 0.00000 0.00857 0.00814 2.03590 A49 1.88418 0.00001 0.00000 0.00212 0.00155 1.88573 D1 0.47633 -0.00021 0.00000 0.10026 0.09969 0.57602 D2 -3.02522 0.00021 0.00000 0.07313 0.07305 -2.95217 D3 -1.26973 0.00074 0.00000 0.08194 0.08284 -1.18689 D4 2.63001 -0.00040 0.00000 0.09585 0.09484 2.72485 D5 -0.87155 0.00001 0.00000 0.06871 0.06820 -0.80335 D6 0.88394 0.00055 0.00000 0.07752 0.07800 0.96194 D7 -1.63600 -0.00042 0.00000 0.09881 0.09827 -1.53773 D8 1.14563 0.00000 0.00000 0.07167 0.07163 1.21726 D9 2.90112 0.00053 0.00000 0.08048 0.08143 2.98254 D10 0.13037 -0.00040 0.00000 -0.13290 -0.13360 -0.00324 D11 2.30031 -0.00052 0.00000 -0.13075 -0.13148 2.16883 D12 -1.94691 -0.00054 0.00000 -0.13346 -0.13384 -2.08075 D13 -2.02128 -0.00022 0.00000 -0.13111 -0.13113 -2.15240 D14 0.14867 -0.00034 0.00000 -0.12895 -0.12901 0.01966 D15 2.18463 -0.00036 0.00000 -0.13166 -0.13136 2.05327 D16 2.23118 -0.00020 0.00000 -0.13340 -0.13390 2.09728 D17 -1.88206 -0.00032 0.00000 -0.13125 -0.13178 -2.01384 D18 0.15390 -0.00034 0.00000 -0.13396 -0.13413 0.01977 D19 -0.57780 0.00040 0.00000 -0.03395 -0.03389 -0.61169 D20 2.73750 0.00037 0.00000 -0.04002 -0.03946 2.69805 D21 2.93808 -0.00006 0.00000 -0.00927 -0.01010 2.92799 D22 -0.02980 -0.00008 0.00000 -0.01534 -0.01566 -0.04546 D23 1.13867 -0.00041 0.00000 -0.01982 -0.02105 1.11761 D24 -1.82922 -0.00044 0.00000 -0.02590 -0.02662 -1.85583 D25 3.03581 -0.00064 0.00000 0.05723 0.05598 3.09179 D26 1.08553 -0.00049 0.00000 0.07415 0.07455 1.16008 D27 -1.14376 -0.00034 0.00000 0.06379 0.06366 -1.08010 D28 0.91267 0.00013 0.00000 0.08612 0.08525 0.99791 D29 -1.03761 0.00028 0.00000 0.10304 0.10381 -0.93380 D30 3.01627 0.00042 0.00000 0.09267 0.09293 3.10921 D31 -1.20894 -0.00015 0.00000 0.08064 0.07959 -1.12934 D32 3.12397 0.00000 0.00000 0.09756 0.09816 -3.06106 D33 0.89467 0.00015 0.00000 0.08720 0.08728 0.98195 D34 0.01099 0.00010 0.00000 0.00634 0.00643 0.01743 D35 -2.96054 0.00004 0.00000 -0.01215 -0.01182 -2.97236 D36 2.97956 0.00010 0.00000 0.01169 0.01131 2.99088 D37 0.00803 0.00004 0.00000 -0.00679 -0.00693 0.00109 D38 0.62580 -0.00047 0.00000 -0.04008 -0.04032 0.58548 D39 -2.95935 -0.00023 0.00000 -0.02175 -0.02163 -2.98098 D40 -1.15929 0.00050 0.00000 -0.00198 -0.00122 -1.16051 D41 -2.68629 -0.00038 0.00000 -0.02212 -0.02254 -2.70883 D42 0.01175 -0.00014 0.00000 -0.00380 -0.00385 0.00790 D43 1.81181 0.00059 0.00000 0.01598 0.01656 1.82837 D44 -0.67474 0.00002 0.00000 0.10513 0.10480 -0.56994 D45 -2.84017 0.00020 0.00000 0.10202 0.10225 -2.73792 D46 1.42313 0.00033 0.00000 0.10421 0.10413 1.52726 D47 2.89906 -0.00036 0.00000 0.07941 0.07900 2.97806 D48 0.73364 -0.00017 0.00000 0.07630 0.07645 0.81009 D49 -1.28625 -0.00004 0.00000 0.07849 0.07833 -1.20792 D50 1.12117 -0.00044 0.00000 0.05750 0.05616 1.17733 D51 -1.04426 -0.00026 0.00000 0.05438 0.05361 -0.99065 D52 -3.06414 -0.00012 0.00000 0.05657 0.05548 -3.00866 D53 0.97009 0.00080 0.00000 0.09654 0.09509 1.06519 D54 -0.96491 -0.00078 0.00000 0.07098 0.07057 -0.89433 D55 -3.08652 0.00034 0.00000 0.10871 0.10834 -2.97818 D56 -1.13081 0.00041 0.00000 0.09139 0.09009 -1.04072 D57 -3.06581 -0.00116 0.00000 0.06584 0.06557 -3.00025 D58 1.09576 -0.00004 0.00000 0.10357 0.10333 1.19909 D59 3.08665 0.00101 0.00000 0.10911 0.10808 -3.08845 D60 1.15165 -0.00056 0.00000 0.08355 0.08356 1.23521 D61 -0.96996 0.00056 0.00000 0.12129 0.12132 -0.84863 D62 -1.95727 -0.00044 0.00000 0.04639 0.04728 -1.90998 D63 -0.01881 0.00041 0.00000 0.07489 0.07443 0.05562 D64 2.66796 0.00018 0.00000 0.08891 0.08886 2.75682 D65 1.18871 -0.00040 0.00000 0.04235 0.04316 1.23187 D66 3.12716 0.00045 0.00000 0.07085 0.07031 -3.08572 D67 -0.46925 0.00022 0.00000 0.08487 0.08474 -0.38451 D68 0.00284 -0.00026 0.00000 -0.07035 -0.07026 -0.06742 D69 3.14098 -0.00029 0.00000 -0.06721 -0.06702 3.07396 D70 0.03821 0.00029 0.00000 -0.10332 -0.10498 -0.06677 D71 1.89159 0.00001 0.00000 -0.08495 -0.08593 1.80566 D72 -1.76247 0.00020 0.00000 -0.08047 -0.08071 -1.84318 D73 -1.82746 -0.00007 0.00000 -0.06603 -0.06692 -1.89438 D74 0.02592 -0.00035 0.00000 -0.04766 -0.04787 -0.02195 D75 2.65505 -0.00016 0.00000 -0.04318 -0.04266 2.61240 D76 1.80468 0.00002 0.00000 -0.08324 -0.08428 1.72039 D77 -2.62513 -0.00025 0.00000 -0.06486 -0.06523 -2.69037 D78 0.00400 -0.00007 0.00000 -0.06039 -0.06002 -0.05602 D79 1.93589 0.00081 0.00000 -0.00240 -0.00336 1.93253 D80 -1.20928 0.00051 0.00000 -0.06059 -0.06151 -1.27080 D81 -0.02515 0.00021 0.00000 0.00607 0.00655 -0.01861 D82 3.11286 -0.00009 0.00000 -0.05212 -0.05161 3.06125 D83 -2.68166 -0.00009 0.00000 -0.01735 -0.01703 -2.69869 D84 0.45636 -0.00039 0.00000 -0.07554 -0.07519 0.38117 D85 0.01347 0.00002 0.00000 0.04037 0.04019 0.05366 D86 -3.12528 0.00026 0.00000 0.08664 0.08654 -3.03874 Item Value Threshold Converged? Maximum Force 0.003627 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.266274 0.001800 NO RMS Displacement 0.069611 0.001200 NO Predicted change in Energy=-2.232333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.052771 -0.664870 0.442340 2 6 0 -0.269862 -1.181009 0.891757 3 6 0 -1.428896 -0.758465 0.220096 4 6 0 -1.476521 0.555326 -0.266650 5 6 0 -0.362489 1.365322 -0.076407 6 6 0 0.997620 0.762471 -0.097067 7 1 0 1.789087 -0.721711 1.287860 8 1 0 -0.274119 -2.127514 1.458382 9 1 0 -2.332213 -1.386328 0.218568 10 1 0 -2.418608 0.971139 -0.653953 11 1 0 -0.412824 2.441877 -0.305921 12 1 0 1.719919 1.411008 0.464813 13 1 0 1.334788 0.757244 -1.171937 14 1 0 1.434907 -1.350653 -0.363878 15 6 0 -1.758101 -0.260006 3.013466 16 6 0 -0.403370 0.143804 2.535169 17 6 0 -0.522236 1.460297 2.054287 18 6 0 -1.941390 1.865995 2.200760 19 8 0 -2.667001 0.785004 2.743916 20 1 0 0.497900 -0.323585 2.940733 21 1 0 0.253319 2.230300 2.057531 22 8 0 -2.560912 2.901396 2.010953 23 8 0 -2.214604 -1.252212 3.559029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489205 0.000000 3 C 2.493356 1.404646 0.000000 4 C 2.896353 2.410973 1.401869 0.000000 5 C 2.528585 2.725752 2.394914 1.390451 0.000000 6 C 1.526860 2.522181 2.881287 2.488582 1.487869 7 H 1.122629 2.146421 3.390705 3.835559 3.293358 8 H 2.220880 1.103157 2.177420 3.408686 3.816188 9 H 3.468241 2.179136 1.100090 2.176619 3.396823 10 H 3.991097 3.411461 2.176011 1.100197 2.171766 11 H 3.515642 3.818399 3.398719 2.166118 1.101899 12 H 2.180564 3.295460 3.831649 3.388873 2.152076 13 H 2.169753 3.254313 3.445733 2.960367 2.109667 14 H 1.125306 2.124061 2.982127 3.481181 3.269525 15 C 3.830875 2.750410 2.856528 3.391639 3.759886 16 C 2.674740 2.115126 2.688002 3.028398 2.883420 17 C 3.097637 2.896837 3.018144 2.667654 2.138784 18 C 4.296779 3.713721 3.327682 2.832325 2.815864 19 O 4.608263 3.611368 3.207003 3.245536 3.688058 20 H 2.581922 2.350093 3.362072 3.867574 3.563119 21 H 3.410274 3.642770 3.890852 3.346595 2.383505 22 O 5.313897 4.813267 4.228855 3.444912 3.398479 23 O 4.553511 3.301732 3.465486 4.295088 4.847495 6 7 8 9 10 6 C 0.000000 7 H 2.178815 0.000000 8 H 3.519766 2.502435 0.000000 9 H 3.975519 4.309317 2.514408 0.000000 10 H 3.467604 4.933667 4.320005 2.515235 0.000000 11 H 2.203039 4.170952 4.900137 4.314430 2.511447 12 H 1.121617 2.287068 4.181448 4.930061 4.309586 13 H 1.126523 2.905907 4.222439 4.469374 3.795002 14 H 2.174328 1.802567 2.616279 3.812049 4.508264 15 C 4.279588 3.971577 2.847468 3.067517 3.924532 16 C 3.045356 2.666789 2.516955 3.380589 3.862146 17 C 2.724931 3.269676 3.645416 3.840463 3.342165 18 C 3.890444 4.630989 4.390789 3.828763 3.029503 19 O 4.636933 4.924125 3.982618 3.347260 3.412017 20 H 3.264577 2.134867 2.459174 4.068064 4.806673 21 H 2.711236 3.415457 4.430317 4.811108 4.009592 22 O 4.656383 5.707211 5.551999 4.652905 3.293610 23 O 5.267292 4.633484 2.990711 3.345220 4.768032 11 12 13 14 15 11 H 0.000000 12 H 2.491047 0.000000 13 H 2.577231 1.804074 0.000000 14 H 4.219095 2.897366 2.259693 0.000000 15 C 4.486455 4.624342 5.302674 4.774020 0.000000 16 C 3.654179 3.224987 4.140065 3.743947 1.492356 17 C 2.558525 2.748839 3.788316 4.192776 2.325259 18 C 2.991923 4.077464 4.830916 5.321989 2.283411 19 O 4.138605 4.983098 5.599017 5.571810 1.410958 20 H 4.360959 3.260724 4.333893 3.585150 2.258068 21 H 2.464633 2.314932 3.710651 4.481361 3.340845 22 O 3.192702 4.789293 5.468515 6.299708 3.412331 23 O 5.641856 5.669866 6.246449 5.358901 1.220863 16 17 18 19 20 16 C 0.000000 17 C 1.406603 0.000000 18 C 2.333083 1.483254 0.000000 19 O 2.361936 2.351942 1.410699 0.000000 20 H 1.093262 2.238013 3.360351 3.359213 0.000000 21 H 2.238938 1.092886 2.229345 3.329906 2.713336 22 O 3.540354 2.496967 1.221430 2.242232 4.541071 23 O 2.505537 3.533563 3.412148 2.240384 2.932970 21 22 23 21 H 0.000000 22 O 2.893516 0.000000 23 O 4.524713 4.446226 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.375707 -0.798427 -0.474909 2 6 0 -1.251092 -1.348388 0.331638 3 6 0 -0.805439 -0.632043 1.454703 4 6 0 -0.825250 0.768755 1.403624 5 6 0 -1.306117 1.375545 0.248668 6 6 0 -2.402044 0.727503 -0.521229 7 1 0 -2.329097 -1.207987 -1.519123 8 1 0 -1.062826 -2.432868 0.258067 9 1 0 -0.305490 -1.152316 2.285103 10 1 0 -0.339772 1.361019 2.193540 11 1 0 -1.199200 2.463036 0.106842 12 1 0 -2.389353 1.077284 -1.586835 13 1 0 -3.371047 1.087261 -0.073277 14 1 0 -3.337456 -1.171676 -0.025422 15 6 0 1.431562 -1.154261 -0.243199 16 6 0 0.241011 -0.700567 -1.020293 17 6 0 0.275748 0.705598 -1.025407 18 6 0 1.456995 1.128992 -0.234562 19 8 0 2.106985 -0.021739 0.258799 20 1 0 -0.214314 -1.344538 -1.777395 21 1 0 -0.103316 1.366342 -1.809070 22 8 0 1.981596 2.203591 0.014277 23 8 0 1.913150 -2.242077 0.031095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575358 0.8744493 0.6582679 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 469.8891483281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 0.016620 -0.003698 -0.001234 Ang= 1.96 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) = -0.505410717000E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 0.001937186 0.001516743 -0.001369370 2 6 -0.006969539 0.007941014 -0.001411477 3 6 0.002388875 0.006259122 -0.001545771 4 6 -0.005344142 -0.016716199 0.000826350 5 6 0.004047102 0.003941802 0.006339416 6 6 0.002826092 -0.003574803 -0.001452261 7 1 0.001022576 -0.000305645 -0.000730525 8 1 0.000252423 -0.000137482 -0.001892602 9 1 -0.000025836 0.000292068 0.000045021 10 1 -0.000200327 -0.000207919 0.000068237 11 1 -0.000777292 0.000754301 0.000353447 12 1 -0.000177653 0.000138019 0.000347359 13 1 0.001087713 -0.000033118 0.000119940 14 1 0.000053150 0.000180989 -0.000208943 15 6 0.000193959 0.001452653 -0.001040361 16 6 -0.003372193 -0.010925107 0.001484341 17 6 0.005945929 0.008828635 -0.010475601 18 6 -0.003504937 0.000469951 0.005807467 19 8 -0.000426820 0.000132572 0.001782739 20 1 -0.000324054 0.002406564 0.004035626 21 1 0.002141919 -0.000583360 0.001060339 22 8 -0.000567621 -0.003023132 -0.001421652 23 8 -0.000206510 0.001192331 -0.000721719 ------------------------------------------------------------------- Cartesian Forces: Max 0.016716199 RMS 0.003865971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011074113 RMS 0.001675066 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 20 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 --- -0.04811 0.00074 0.00479 0.00897 0.01126 Eigenvalues --- 0.01131 0.01240 0.01757 0.01919 0.02171 Eigenvalues --- 0.02416 0.02883 0.03195 0.03329 0.03588 Eigenvalues --- 0.03655 0.03766 0.03947 0.03962 0.04027 Eigenvalues --- 0.04339 0.04516 0.04794 0.05035 0.05284 Eigenvalues --- 0.06029 0.06610 0.06858 0.07049 0.07233 Eigenvalues --- 0.08362 0.09782 0.09957 0.10345 0.10986 Eigenvalues --- 0.12084 0.14508 0.15242 0.17208 0.20545 Eigenvalues --- 0.22782 0.28584 0.29256 0.30422 0.32451 Eigenvalues --- 0.33583 0.36320 0.37735 0.40046 0.40057 Eigenvalues --- 0.40162 0.40445 0.40741 0.41113 0.41278 Eigenvalues --- 0.43053 0.44457 0.45565 0.51759 0.53165 Eigenvalues --- 0.64831 0.94501 0.957811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D44 D20 1 0.62314 0.50079 0.16665 0.13314 0.13048 D83 D19 D72 D38 D46 1 -0.13045 0.12928 0.11684 -0.11653 0.10950 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05596 -0.03053 -0.00399 -0.04811 2 R2 0.00633 -0.00338 0.00003 0.00074 3 R3 0.00332 0.00134 -0.00105 0.00479 4 R4 0.00349 0.00398 0.00054 0.00897 5 R5 0.02779 -0.06048 -0.00048 0.01126 6 R6 0.00209 -0.00780 0.00026 0.01131 7 R7 -0.43631 0.62314 -0.00082 0.01240 8 R8 -0.01834 0.07489 -0.00029 0.01757 9 R9 0.00190 0.00291 0.00073 0.01919 10 R10 0.12352 -0.07959 -0.00097 0.02171 11 R11 0.00190 0.00278 0.00044 0.02416 12 R12 -0.06221 -0.02498 -0.00252 0.02883 13 R13 0.00201 0.00068 -0.00208 0.03195 14 R14 -0.41383 0.50079 -0.00058 0.03329 15 R15 0.00325 0.00052 -0.00207 0.03588 16 R16 0.00356 0.00236 -0.00113 0.03655 17 R17 0.00535 -0.00958 -0.00189 0.03766 18 R18 0.01401 0.00920 0.00135 0.03947 19 R19 -0.00237 0.00020 -0.00063 0.03962 20 R20 0.08705 -0.10300 0.00013 0.04027 21 R21 0.00147 -0.00914 -0.00026 0.04339 22 R22 -0.01561 -0.00616 0.00021 0.04516 23 R23 0.00144 -0.00529 0.00032 0.04794 24 R24 -0.00359 0.00542 0.00133 0.05035 25 R25 -0.00233 -0.00008 0.00086 0.05284 26 A1 0.04773 0.02452 -0.00002 0.06029 27 A2 -0.02420 0.00190 0.00091 0.06610 28 A3 -0.00354 -0.01276 -0.00022 0.06858 29 A4 -0.01128 0.00422 -0.00015 0.07049 30 A5 -0.01543 -0.01422 0.00279 0.07233 31 A6 0.00441 -0.00594 0.00198 0.08362 32 A7 0.01035 0.02525 0.00046 0.09782 33 A8 -0.02776 0.00345 -0.00072 0.09957 34 A9 -0.01318 -0.03503 0.00081 0.10345 35 A10 0.02808 0.02333 -0.00303 0.10986 36 A11 -0.02556 -0.06042 0.00346 0.12084 37 A12 0.01059 -0.03787 0.00086 0.14508 38 A13 -0.04651 0.01548 0.00053 0.15242 39 A14 0.02468 0.01552 -0.00135 0.17208 40 A15 0.02019 -0.03074 0.00117 0.20545 41 A16 0.03777 0.01271 0.00482 0.22782 42 A17 -0.01792 -0.02371 0.00112 0.28584 43 A18 -0.02107 0.01249 -0.00239 0.29256 44 A19 0.00045 0.03885 0.00003 0.30422 45 A20 -0.02304 -0.00241 -0.00415 0.32451 46 A21 -0.00451 -0.04104 -0.00780 0.33583 47 A22 0.03337 0.00808 -0.00148 0.36320 48 A23 -0.02501 -0.04262 0.00064 0.37735 49 A24 0.00313 -0.02382 0.00009 0.40046 50 A25 -0.03743 0.01413 -0.00067 0.40057 51 A26 0.00744 0.00806 -0.00050 0.40162 52 A27 0.01540 -0.02131 -0.00077 0.40445 53 A28 0.02014 0.00327 0.00172 0.40741 54 A29 0.00275 -0.00804 0.00038 0.41113 55 A30 -0.00675 0.00215 -0.00125 0.41278 56 A31 0.01091 -0.00771 -0.00271 0.43053 57 A32 -0.00024 0.00469 0.00009 0.44457 58 A33 -0.01067 0.00302 -0.00225 0.45565 59 A34 0.07656 -0.03311 0.01313 0.51759 60 A35 0.00976 -0.05021 0.00554 0.53165 61 A36 -0.07822 -0.05152 -0.00508 0.64831 62 A37 -0.04060 0.01764 -0.00073 0.94501 63 A38 0.00100 0.00000 -0.00238 0.95781 64 A39 0.04269 0.04659 0.000001000.00000 65 A40 0.04794 0.00487 0.000001000.00000 66 A41 -0.08901 -0.01496 0.000001000.00000 67 A42 0.03132 -0.10102 0.000001000.00000 68 A43 0.01958 0.01904 0.000001000.00000 69 A44 -0.03347 0.03566 0.000001000.00000 70 A45 0.01347 0.00396 0.000001000.00000 71 A46 -0.01021 -0.01008 0.000001000.00000 72 A47 0.01040 0.00521 0.000001000.00000 73 A48 0.00069 0.00665 0.000001000.00000 74 A49 0.01353 -0.01443 0.000001000.00000 75 D1 -0.01211 -0.09827 0.000001000.00000 76 D2 0.02312 0.04856 0.000001000.00000 77 D3 0.02321 -0.01269 0.000001000.00000 78 D4 -0.01104 -0.07389 0.000001000.00000 79 D5 0.02419 0.07294 0.000001000.00000 80 D6 0.02428 0.01169 0.000001000.00000 81 D7 -0.02061 -0.08701 0.000001000.00000 82 D8 0.01462 0.05982 0.000001000.00000 83 D9 0.01471 -0.00143 0.000001000.00000 84 D10 -0.00578 -0.02927 0.000001000.00000 85 D11 -0.00111 -0.00808 0.000001000.00000 86 D12 0.00379 -0.01320 0.000001000.00000 87 D13 0.00026 -0.05236 0.000001000.00000 88 D14 0.00493 -0.03117 0.000001000.00000 89 D15 0.00983 -0.03629 0.000001000.00000 90 D16 0.01020 -0.03944 0.000001000.00000 91 D17 0.01487 -0.01825 0.000001000.00000 92 D18 0.01977 -0.02338 0.000001000.00000 93 D19 0.09546 0.12928 0.000001000.00000 94 D20 0.10458 0.13048 0.000001000.00000 95 D21 0.07187 -0.01747 0.000001000.00000 96 D22 0.08099 -0.01627 0.000001000.00000 97 D23 0.06755 0.05896 0.000001000.00000 98 D24 0.07667 0.06016 0.000001000.00000 99 D25 -0.12370 -0.01072 0.000001000.00000 100 D26 -0.11421 -0.00213 0.000001000.00000 101 D27 -0.13028 -0.01956 0.000001000.00000 102 D28 -0.12757 -0.01994 0.000001000.00000 103 D29 -0.11809 -0.01136 0.000001000.00000 104 D30 -0.13416 -0.02878 0.000001000.00000 105 D31 -0.15299 -0.02009 0.000001000.00000 106 D32 -0.14351 -0.01151 0.000001000.00000 107 D33 -0.15958 -0.02894 0.000001000.00000 108 D34 -0.09364 -0.01517 0.000001000.00000 109 D35 -0.08292 -0.02725 0.000001000.00000 110 D36 -0.10231 -0.01176 0.000001000.00000 111 D37 -0.09159 -0.02384 0.000001000.00000 112 D38 0.07153 -0.11653 0.000001000.00000 113 D39 0.10835 0.00441 0.000001000.00000 114 D40 0.10335 -0.05024 0.000001000.00000 115 D41 0.06108 -0.10767 0.000001000.00000 116 D42 0.09789 0.01327 0.000001000.00000 117 D43 0.09290 -0.04138 0.000001000.00000 118 D44 0.00296 0.13314 0.000001000.00000 119 D45 0.00526 0.10925 0.000001000.00000 120 D46 0.00140 0.10950 0.000001000.00000 121 D47 -0.01934 0.02038 0.000001000.00000 122 D48 -0.01704 -0.00351 0.000001000.00000 123 D49 -0.02090 -0.00326 0.000001000.00000 124 D50 -0.01712 0.06771 0.000001000.00000 125 D51 -0.01482 0.04382 0.000001000.00000 126 D52 -0.01867 0.04407 0.000001000.00000 127 D53 -0.10764 0.02263 0.000001000.00000 128 D54 -0.10849 0.00627 0.000001000.00000 129 D55 -0.12119 0.02386 0.000001000.00000 130 D56 -0.10282 -0.00210 0.000001000.00000 131 D57 -0.10366 -0.01846 0.000001000.00000 132 D58 -0.11636 -0.00087 0.000001000.00000 133 D59 -0.13200 0.00429 0.000001000.00000 134 D60 -0.13284 -0.01207 0.000001000.00000 135 D61 -0.14554 0.00552 0.000001000.00000 136 D62 0.07602 -0.00539 0.000001000.00000 137 D63 0.10459 -0.06735 0.000001000.00000 138 D64 0.12156 0.07532 0.000001000.00000 139 D65 0.09666 0.01268 0.000001000.00000 140 D66 0.12524 -0.04929 0.000001000.00000 141 D67 0.14221 0.09338 0.000001000.00000 142 D68 -0.09490 0.06234 0.000001000.00000 143 D69 -0.11132 0.04798 0.000001000.00000 144 D70 0.07118 0.00289 0.000001000.00000 145 D71 -0.00067 -0.00395 0.000001000.00000 146 D72 0.00547 0.11684 0.000001000.00000 147 D73 -0.00162 0.05270 0.000001000.00000 148 D74 -0.07347 0.04586 0.000001000.00000 149 D75 -0.06733 0.16665 0.000001000.00000 150 D76 -0.00412 -0.08456 0.000001000.00000 151 D77 -0.07596 -0.09140 0.000001000.00000 152 D78 -0.06982 0.02939 0.000001000.00000 153 D79 0.04110 -0.00487 0.000001000.00000 154 D80 0.05987 0.03341 0.000001000.00000 155 D81 0.01910 -0.01020 0.000001000.00000 156 D82 0.03787 0.02807 0.000001000.00000 157 D83 0.02977 -0.13045 0.000001000.00000 158 D84 0.04854 -0.09217 0.000001000.00000 159 D85 0.04774 -0.03321 0.000001000.00000 160 D86 0.03230 -0.06379 0.000001000.00000 RFO step: Lambda0=3.279399157D-04 Lambda=-2.22994607D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02314571 RMS(Int)= 0.00033640 Iteration 2 RMS(Cart)= 0.00039528 RMS(Int)= 0.00011149 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00011149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81419 0.00331 0.00000 0.00200 0.00190 2.81609 R2 2.88535 -0.00323 0.00000 -0.00955 -0.00972 2.87563 R3 2.12146 0.00014 0.00000 -0.00038 -0.00038 2.12108 R4 2.12652 0.00006 0.00000 0.00119 0.00119 2.12771 R5 2.65440 -0.00396 0.00000 -0.01889 -0.01888 2.63552 R6 2.08466 -0.00086 0.00000 -0.00155 -0.00155 2.08311 R7 3.99701 0.00127 0.00000 0.10126 0.10130 4.09831 R8 2.64915 -0.01107 0.00000 -0.01003 -0.01006 2.63909 R9 2.07887 -0.00015 0.00000 0.00091 0.00091 2.07978 R10 2.62757 0.00841 0.00000 0.01127 0.01123 2.63880 R11 2.07907 0.00007 0.00000 0.00027 0.00027 2.07934 R12 2.81166 0.00278 0.00000 0.00569 0.00565 2.81732 R13 2.08229 0.00070 0.00000 0.00065 0.00065 2.08294 R14 4.04172 -0.00261 0.00000 -0.00749 -0.00740 4.03431 R15 2.11955 0.00014 0.00000 0.00116 0.00116 2.12071 R16 2.12882 0.00021 0.00000 -0.00044 -0.00044 2.12838 R17 2.82014 -0.00058 0.00000 -0.00928 -0.00942 2.81072 R18 2.66633 -0.00147 0.00000 -0.00293 -0.00300 2.66332 R19 2.30710 -0.00121 0.00000 -0.00047 -0.00047 2.30663 R20 2.65809 0.00535 0.00000 0.00713 0.00732 2.66542 R21 2.06597 0.00020 0.00000 -0.00086 -0.00086 2.06511 R22 2.80294 0.00468 0.00000 0.01144 0.01158 2.81452 R23 2.06525 0.00111 0.00000 0.00168 0.00168 2.06694 R24 2.66583 -0.00075 0.00000 -0.00379 -0.00369 2.66214 R25 2.30817 -0.00205 0.00000 -0.00187 -0.00187 2.30630 A1 1.98071 -0.00035 0.00000 -0.00296 -0.00304 1.97767 A2 1.91525 0.00071 0.00000 0.00962 0.00966 1.92491 A3 1.88241 0.00014 0.00000 -0.00577 -0.00577 1.87663 A4 1.91463 0.00012 0.00000 0.00254 0.00248 1.91711 A5 1.90589 -0.00030 0.00000 0.00054 0.00061 1.90650 A6 1.86086 -0.00033 0.00000 -0.00429 -0.00428 1.85658 A7 2.07634 0.00125 0.00000 0.01457 0.01467 2.09101 A8 2.04407 -0.00081 0.00000 -0.00869 -0.00876 2.03531 A9 1.64432 0.00097 0.00000 0.00402 0.00406 1.64838 A10 2.09500 -0.00107 0.00000 -0.00516 -0.00518 2.08983 A11 1.70220 0.00136 0.00000 -0.00476 -0.00496 1.69724 A12 1.70931 -0.00068 0.00000 -0.00070 -0.00059 1.70872 A13 2.06687 0.00123 0.00000 -0.00380 -0.00390 2.06297 A14 2.10195 -0.00041 0.00000 0.00352 0.00357 2.10551 A15 2.10192 -0.00076 0.00000 0.00021 0.00025 2.10217 A16 2.06147 0.00001 0.00000 -0.00159 -0.00181 2.05966 A17 2.10078 -0.00031 0.00000 0.00233 0.00232 2.10310 A18 2.11071 0.00028 0.00000 -0.00360 -0.00358 2.10712 A19 2.08802 -0.00112 0.00000 0.00173 0.00177 2.08979 A20 2.09907 0.00064 0.00000 -0.00125 -0.00114 2.09793 A21 1.67331 0.00012 0.00000 0.01567 0.01561 1.68892 A22 2.02053 0.00024 0.00000 0.00250 0.00232 2.02285 A23 1.67107 0.00178 0.00000 -0.00070 -0.00079 1.67028 A24 1.73220 -0.00134 0.00000 -0.02274 -0.02263 1.70957 A25 1.98983 -0.00175 0.00000 -0.00495 -0.00495 1.98488 A26 1.91802 0.00101 0.00000 0.00175 0.00166 1.91969 A27 1.89857 -0.00025 0.00000 0.00377 0.00382 1.90239 A28 1.92564 0.00024 0.00000 -0.00599 -0.00602 1.91963 A29 1.86369 0.00121 0.00000 0.01014 0.01016 1.87386 A30 1.86286 -0.00040 0.00000 -0.00436 -0.00434 1.85852 A31 1.89983 0.00165 0.00000 0.00361 0.00325 1.90309 A32 2.34979 -0.00003 0.00000 0.00332 0.00346 2.35325 A33 2.03356 -0.00161 0.00000 -0.00693 -0.00679 2.02678 A34 1.70807 0.00121 0.00000 0.01762 0.01762 1.72569 A35 1.90279 -0.00254 0.00000 -0.03120 -0.03122 1.87158 A36 1.53921 0.00219 0.00000 0.02191 0.02168 1.56089 A37 1.86096 0.00032 0.00000 0.00712 0.00714 1.86810 A38 2.11039 -0.00033 0.00000 0.00314 0.00289 2.11328 A39 2.21008 -0.00046 0.00000 -0.01427 -0.01407 2.19601 A40 1.86785 -0.00038 0.00000 0.01528 0.01537 1.88323 A41 1.75380 0.00234 0.00000 0.00748 0.00760 1.76140 A42 1.55204 -0.00012 0.00000 -0.00783 -0.00791 1.54413 A43 1.87873 -0.00337 0.00000 -0.01269 -0.01290 1.86582 A44 2.21235 0.00094 0.00000 -0.01297 -0.01278 2.19957 A45 2.07827 0.00178 0.00000 0.01992 0.01987 2.09813 A46 1.89712 0.00136 0.00000 0.00620 0.00605 1.90317 A47 2.34873 0.00095 0.00000 0.00389 0.00361 2.35233 A48 2.03590 -0.00226 0.00000 -0.00806 -0.00835 2.02755 A49 1.88573 0.00010 0.00000 -0.00139 -0.00155 1.88418 D1 0.57602 0.00107 0.00000 0.00513 0.00520 0.58122 D2 -2.95217 -0.00090 0.00000 0.00583 0.00591 -2.94626 D3 -1.18689 -0.00129 0.00000 0.00566 0.00585 -1.18104 D4 2.72485 0.00151 0.00000 0.01358 0.01357 2.73842 D5 -0.80335 -0.00045 0.00000 0.01427 0.01428 -0.78907 D6 0.96194 -0.00085 0.00000 0.01410 0.01422 0.97615 D7 -1.53773 0.00158 0.00000 0.01040 0.01037 -1.52736 D8 1.21726 -0.00039 0.00000 0.01109 0.01108 1.22834 D9 2.98254 -0.00078 0.00000 0.01092 0.01102 2.99356 D10 -0.00324 0.00037 0.00000 -0.00967 -0.00964 -0.01287 D11 2.16883 0.00018 0.00000 -0.01991 -0.01994 2.14889 D12 -2.08075 0.00013 0.00000 -0.02200 -0.02202 -2.10277 D13 -2.15240 -0.00040 0.00000 -0.02200 -0.02193 -2.17434 D14 0.01966 -0.00059 0.00000 -0.03224 -0.03223 -0.01258 D15 2.05327 -0.00064 0.00000 -0.03433 -0.03432 2.01895 D16 2.09728 0.00010 0.00000 -0.01859 -0.01853 2.07875 D17 -2.01384 -0.00009 0.00000 -0.02883 -0.02883 -2.04268 D18 0.01977 -0.00014 0.00000 -0.03092 -0.03092 -0.01115 D19 -0.61169 -0.00092 0.00000 0.01406 0.01404 -0.59764 D20 2.69805 -0.00124 0.00000 0.01452 0.01456 2.71261 D21 2.92799 0.00102 0.00000 0.01396 0.01392 2.94191 D22 -0.04546 0.00070 0.00000 0.01442 0.01444 -0.03102 D23 1.11761 0.00128 0.00000 0.01921 0.01912 1.13674 D24 -1.85583 0.00096 0.00000 0.01968 0.01964 -1.83620 D25 3.09179 0.00066 0.00000 -0.00479 -0.00499 3.08680 D26 1.16008 0.00051 0.00000 -0.01131 -0.01112 1.14896 D27 -1.08010 0.00069 0.00000 0.00232 0.00254 -1.07756 D28 0.99791 -0.00102 0.00000 -0.01969 -0.01995 0.97796 D29 -0.93380 -0.00117 0.00000 -0.02621 -0.02608 -0.95988 D30 3.10921 -0.00099 0.00000 -0.01258 -0.01243 3.09678 D31 -1.12934 -0.00008 0.00000 -0.01298 -0.01324 -1.14258 D32 -3.06106 -0.00023 0.00000 -0.01951 -0.01936 -3.08042 D33 0.98195 -0.00005 0.00000 -0.00588 -0.00571 0.97624 D34 0.01743 -0.00036 0.00000 -0.02336 -0.02334 -0.00592 D35 -2.97236 -0.00014 0.00000 -0.00198 -0.00189 -2.97425 D36 2.99088 0.00000 0.00000 -0.02350 -0.02352 2.96735 D37 0.00109 0.00021 0.00000 -0.00211 -0.00207 -0.00098 D38 0.58548 0.00110 0.00000 0.01191 0.01194 0.59741 D39 -2.98098 0.00052 0.00000 0.02046 0.02045 -2.96053 D40 -1.16051 -0.00083 0.00000 0.00304 0.00312 -1.15739 D41 -2.70883 0.00082 0.00000 -0.00907 -0.00903 -2.71785 D42 0.00790 0.00025 0.00000 -0.00051 -0.00051 0.00739 D43 1.82837 -0.00111 0.00000 -0.01794 -0.01785 1.81053 D44 -0.56994 0.00019 0.00000 0.00744 0.00739 -0.56255 D45 -2.73792 -0.00003 0.00000 0.01357 0.01357 -2.72434 D46 1.52726 -0.00035 0.00000 0.01616 0.01619 1.54345 D47 2.97806 0.00063 0.00000 0.00013 0.00005 2.97811 D48 0.81009 0.00041 0.00000 0.00626 0.00623 0.81631 D49 -1.20792 0.00009 0.00000 0.00885 0.00884 -1.19908 D50 1.17733 0.00117 0.00000 0.02568 0.02555 1.20288 D51 -0.99065 0.00095 0.00000 0.03181 0.03174 -0.95891 D52 -3.00866 0.00063 0.00000 0.03440 0.03435 -2.97431 D53 1.06519 -0.00212 0.00000 -0.01671 -0.01679 1.04840 D54 -0.89433 0.00075 0.00000 -0.01082 -0.01087 -0.90520 D55 -2.97818 -0.00124 0.00000 -0.03018 -0.03016 -3.00834 D56 -1.04072 -0.00132 0.00000 -0.02114 -0.02130 -1.06203 D57 -3.00025 0.00155 0.00000 -0.01525 -0.01538 -3.01562 D58 1.19909 -0.00044 0.00000 -0.03461 -0.03467 1.16443 D59 -3.08845 -0.00172 0.00000 -0.01906 -0.01921 -3.10766 D60 1.23521 0.00115 0.00000 -0.01317 -0.01328 1.22193 D61 -0.84863 -0.00084 0.00000 -0.03253 -0.03257 -0.88120 D62 -1.90998 0.00145 0.00000 -0.01016 -0.01025 -1.92024 D63 0.05562 -0.00075 0.00000 -0.03517 -0.03523 0.02038 D64 2.75682 -0.00181 0.00000 -0.04715 -0.04718 2.70964 D65 1.23187 0.00179 0.00000 0.00376 0.00373 1.23560 D66 -3.08572 -0.00040 0.00000 -0.02125 -0.02125 -3.10697 D67 -0.38451 -0.00147 0.00000 -0.03323 -0.03320 -0.41771 D68 -0.06742 0.00060 0.00000 0.03962 0.03956 -0.02786 D69 3.07396 0.00032 0.00000 0.02854 0.02852 3.10248 D70 -0.06677 0.00004 0.00000 0.01789 0.01768 -0.04909 D71 1.80566 0.00111 0.00000 0.02756 0.02729 1.83295 D72 -1.84318 0.00008 0.00000 0.02178 0.02167 -1.82151 D73 -1.89438 -0.00045 0.00000 0.00734 0.00735 -1.88702 D74 -0.02195 0.00062 0.00000 0.01701 0.01696 -0.00499 D75 2.61240 -0.00041 0.00000 0.01123 0.01135 2.62375 D76 1.72039 0.00063 0.00000 0.01396 0.01402 1.73442 D77 -2.69037 0.00170 0.00000 0.02363 0.02363 -2.66673 D78 -0.05602 0.00067 0.00000 0.01785 0.01802 -0.03800 D79 1.93253 -0.00077 0.00000 0.02235 0.02240 1.95493 D80 -1.27080 0.00026 0.00000 0.06554 0.06558 -1.20522 D81 -0.01861 -0.00023 0.00000 0.00659 0.00665 -0.01196 D82 3.06125 0.00080 0.00000 0.04978 0.04983 3.11108 D83 -2.69869 0.00084 0.00000 0.02209 0.02224 -2.67644 D84 0.38117 0.00187 0.00000 0.06528 0.06543 0.44660 D85 0.05366 -0.00027 0.00000 -0.02896 -0.02892 0.02474 D86 -3.03874 -0.00118 0.00000 -0.06375 -0.06344 -3.10218 Item Value Threshold Converged? Maximum Force 0.011074 0.000450 NO RMS Force 0.001675 0.000300 NO Maximum Displacement 0.091237 0.001800 NO RMS Displacement 0.023156 0.001200 NO Predicted change in Energy=-1.014131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059823 -0.666567 0.420693 2 6 0 -0.265123 -1.188278 0.860085 3 6 0 -1.425046 -0.773300 0.206300 4 6 0 -1.477090 0.535372 -0.278471 5 6 0 -0.365538 1.355327 -0.073453 6 6 0 1.003069 0.764425 -0.093761 7 1 0 1.804476 -0.741445 1.257193 8 1 0 -0.261423 -2.140384 1.415624 9 1 0 -2.328919 -1.401153 0.214997 10 1 0 -2.421649 0.953191 -0.657921 11 1 0 -0.426807 2.435449 -0.284457 12 1 0 1.708773 1.411019 0.492158 13 1 0 1.362223 0.784874 -1.161058 14 1 0 1.434721 -1.340935 -0.399312 15 6 0 -1.770058 -0.240740 3.039138 16 6 0 -0.416602 0.148761 2.560901 17 6 0 -0.519463 1.460690 2.053249 18 6 0 -1.940616 1.876684 2.213026 19 8 0 -2.667181 0.817804 2.792196 20 1 0 0.483298 -0.304706 2.983724 21 1 0 0.276092 2.211261 2.044364 22 8 0 -2.570253 2.894766 1.975243 23 8 0 -2.239540 -1.227288 3.583394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490212 0.000000 3 C 2.496384 1.394655 0.000000 4 C 2.892995 2.395025 1.396544 0.000000 5 C 2.522675 2.711366 2.394133 1.396391 0.000000 6 C 1.521716 2.516184 2.889703 2.497554 1.490860 7 H 1.122429 2.154204 3.396352 3.841511 3.297883 8 H 2.215337 1.102335 2.164579 3.392267 3.801077 9 H 3.473544 2.172719 1.100573 2.172384 3.396506 10 H 3.988443 3.397181 2.172756 1.100339 2.175066 11 H 3.511383 3.803619 3.396085 2.171042 1.102243 12 H 2.177752 3.284506 3.830638 3.392691 2.150763 13 H 2.167963 3.259847 3.473679 2.983775 2.119778 14 H 1.125935 2.121050 2.977792 3.466090 3.258366 15 C 3.878894 2.812638 2.903038 3.419754 3.769394 16 C 2.724900 2.168732 2.722371 3.055510 2.897970 17 C 3.112010 2.916396 3.036777 2.685179 2.134867 18 C 4.322408 3.745894 3.363804 2.867321 2.825008 19 O 4.660251 3.677948 3.280453 3.305311 3.714625 20 H 2.651877 2.418817 3.402270 3.897534 3.580860 21 H 3.395944 3.640371 3.896147 3.358246 2.372648 22 O 5.317628 4.819590 4.230291 3.441071 3.380502 23 O 4.604659 3.363965 3.503465 4.313039 4.853279 6 7 8 9 10 6 C 0.000000 7 H 2.175999 0.000000 8 H 3.509287 2.500014 0.000000 9 H 3.985876 4.313507 2.502500 0.000000 10 H 3.476004 4.939594 4.305389 2.512672 0.000000 11 H 2.207540 4.177076 4.884248 4.311264 2.513157 12 H 1.122231 2.286381 4.164964 4.928295 4.311922 13 H 1.126292 2.893644 4.222873 4.505194 3.820886 14 H 2.170766 1.800032 2.609601 3.813921 4.494606 15 C 4.302982 4.025337 2.918977 3.103975 3.939326 16 C 3.072741 2.724942 2.564357 3.400362 3.876615 17 C 2.722599 3.299060 3.666181 3.852720 3.350569 18 C 3.901752 4.668397 4.426327 3.858382 3.053943 19 O 4.669297 4.978274 4.053825 3.417624 3.461492 20 H 3.299108 2.217468 2.526511 4.095926 4.825205 21 H 2.682053 3.416734 4.429566 4.814790 4.020310 22 O 4.646263 5.733749 5.567459 4.648831 3.274958 23 O 5.291777 4.690557 3.073421 3.374065 4.772464 11 12 13 14 15 11 H 0.000000 12 H 2.492647 0.000000 13 H 2.587172 1.801465 0.000000 14 H 4.211836 2.905697 2.259331 0.000000 15 C 4.473544 4.617108 5.338982 4.827420 0.000000 16 C 3.650358 3.223386 4.173948 3.795979 1.487369 17 C 2.534484 2.721123 3.785399 4.205116 2.330414 18 C 2.973425 4.061560 4.846157 5.345118 2.279262 19 O 4.135438 4.979061 5.644945 5.627742 1.409370 20 H 4.360934 3.263956 4.374805 3.663865 2.254945 21 H 2.442895 2.258829 3.672737 4.464535 3.344939 22 O 3.148265 4.765617 5.454576 6.294402 3.406403 23 O 5.626892 5.666179 6.287394 5.419876 1.220616 16 17 18 19 20 16 C 0.000000 17 C 1.410478 0.000000 18 C 2.330097 1.489380 0.000000 19 O 2.359284 2.360516 1.408745 0.000000 20 H 1.092809 2.233369 3.350790 3.349959 0.000000 21 H 2.236189 1.093775 2.248151 3.341232 2.693589 22 O 3.538609 2.503677 1.220440 2.233960 4.536279 23 O 2.502420 3.539101 3.406157 2.234116 2.936768 21 22 23 21 H 0.000000 22 O 2.928077 0.000000 23 O 4.529971 4.436987 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.395830 -0.798811 -0.478795 2 6 0 -1.282100 -1.347036 0.345696 3 6 0 -0.833218 -0.641196 1.461652 4 6 0 -0.851112 0.754312 1.410933 5 6 0 -1.311445 1.362152 0.241090 6 6 0 -2.404802 0.721470 -0.544251 7 1 0 -2.357906 -1.224617 -1.516628 8 1 0 -1.106342 -2.433201 0.278639 9 1 0 -0.330502 -1.162732 2.290227 10 1 0 -0.363867 1.348056 2.198846 11 1 0 -1.183936 2.446887 0.092661 12 1 0 -2.358173 1.059720 -1.613277 13 1 0 -3.381764 1.100487 -0.131427 14 1 0 -3.361915 -1.156210 -0.024180 15 6 0 1.460444 -1.145591 -0.244902 16 6 0 0.272169 -0.708273 -1.025299 17 6 0 0.274719 0.702203 -1.026273 18 6 0 1.463086 1.133662 -0.238949 19 8 0 2.141398 -0.007604 0.232185 20 1 0 -0.161810 -1.347613 -1.798045 21 1 0 -0.126570 1.345696 -1.814454 22 8 0 1.955270 2.211424 0.053725 23 8 0 1.950998 -2.225548 0.043118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586602 0.8605118 0.6525924 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 468.8831396985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000333 0.002515 -0.002493 Ang= -0.41 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) = -0.514217197568E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-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 -0.000174591 -0.000482077 0.000356832 2 6 0.000234125 0.001174204 0.002789268 3 6 -0.000586147 0.001910137 -0.000959951 4 6 0.000133169 -0.001910804 0.000753759 5 6 -0.000368651 -0.000203776 0.001855487 6 6 0.000614487 0.000612544 -0.001266912 7 1 -0.000151052 -0.000282199 0.000139623 8 1 0.000491184 -0.000028718 -0.000110376 9 1 -0.000030891 0.000089928 -0.000117462 10 1 0.000027732 -0.000056207 -0.000238219 11 1 -0.000663219 0.000098207 -0.000541334 12 1 0.000071629 0.000052179 0.000168152 13 1 0.000159997 0.000081213 0.000045430 14 1 -0.000017074 0.000011310 -0.000169074 15 6 0.000180154 0.000063873 0.000543011 16 6 0.000038222 -0.002497569 -0.002748515 17 6 0.001255586 0.001462488 -0.002429680 18 6 -0.000720277 -0.000059235 0.001028924 19 8 0.000193504 0.000418816 0.000275437 20 1 -0.000622752 -0.000181661 0.000408402 21 1 0.000187374 -0.000077401 0.000989582 22 8 -0.000155809 0.000265369 -0.000535540 23 8 -0.000096702 -0.000460621 -0.000236845 ------------------------------------------------------------------- Cartesian Forces: Max 0.002789268 RMS 0.000883955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002325666 RMS 0.000337180 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 19 20 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 --- -0.04143 0.00041 0.00553 0.00888 0.01129 Eigenvalues --- 0.01152 0.01272 0.01747 0.01893 0.02170 Eigenvalues --- 0.02412 0.02998 0.03197 0.03319 0.03644 Eigenvalues --- 0.03714 0.03800 0.03944 0.04027 0.04107 Eigenvalues --- 0.04338 0.04522 0.04800 0.05268 0.05370 Eigenvalues --- 0.06090 0.06654 0.06866 0.07056 0.07312 Eigenvalues --- 0.08395 0.09802 0.09907 0.10336 0.10970 Eigenvalues --- 0.12110 0.14515 0.15250 0.17235 0.20590 Eigenvalues --- 0.22800 0.28631 0.29319 0.30495 0.32517 Eigenvalues --- 0.33743 0.36359 0.37762 0.40047 0.40062 Eigenvalues --- 0.40162 0.40460 0.40742 0.41114 0.41281 Eigenvalues --- 0.43078 0.44467 0.45595 0.51732 0.53212 Eigenvalues --- 0.64820 0.94509 0.958361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R7 D75 D83 D44 1 0.56213 0.55815 0.16386 -0.14103 0.13539 D38 D19 D20 D72 D84 1 -0.13177 0.12786 0.12387 0.12156 -0.11751 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05595 -0.02912 -0.00235 -0.04143 2 R2 0.00565 0.00034 0.00022 0.00041 3 R3 0.00343 0.00168 -0.00103 0.00553 4 R4 0.00365 0.00393 0.00000 0.00888 5 R5 0.02721 -0.05582 0.00010 0.01129 6 R6 0.00211 -0.00723 0.00025 0.01152 7 R7 -0.43193 0.55815 0.00032 0.01272 8 R8 -0.01803 0.06944 0.00026 0.01747 9 R9 0.00200 0.00295 -0.00001 0.01893 10 R10 0.12438 -0.08340 -0.00004 0.02170 11 R11 0.00198 0.00342 0.00025 0.02412 12 R12 -0.06224 -0.02623 -0.00035 0.02998 13 R13 0.00211 0.00126 0.00011 0.03197 14 R14 -0.41437 0.56213 -0.00013 0.03319 15 R15 0.00341 0.00012 0.00017 0.03644 16 R16 0.00368 0.00299 -0.00024 0.03714 17 R17 0.00510 -0.00418 0.00023 0.03800 18 R18 0.01408 0.00819 0.00006 0.03944 19 R19 -0.00247 0.00060 0.00005 0.04027 20 R20 0.08652 -0.10064 0.00054 0.04107 21 R21 0.00149 -0.00923 -0.00001 0.04338 22 R22 -0.01556 -0.00354 -0.00008 0.04522 23 R23 0.00155 -0.00754 -0.00007 0.04800 24 R24 -0.00406 0.00618 -0.00037 0.05268 25 R25 -0.00248 0.00066 -0.00118 0.05370 26 A1 0.04775 0.02713 0.00055 0.06090 27 A2 -0.02422 -0.00648 -0.00044 0.06654 28 A3 -0.00347 -0.00804 -0.00006 0.06866 29 A4 -0.01131 0.00735 0.00014 0.07056 30 A5 -0.01533 -0.01772 -0.00064 0.07312 31 A6 0.00419 -0.00481 -0.00035 0.08395 32 A7 0.01078 0.02315 0.00045 0.09802 33 A8 -0.02830 -0.00009 0.00011 0.09907 34 A9 -0.01199 -0.03045 0.00011 0.10336 35 A10 0.02842 0.02783 -0.00034 0.10970 36 A11 -0.02654 -0.05943 -0.00020 0.12110 37 A12 0.01001 -0.04123 0.00020 0.14515 38 A13 -0.04728 0.01612 -0.00042 0.15250 39 A14 0.02502 0.01665 -0.00025 0.17235 40 A15 0.02055 -0.03171 -0.00001 0.20590 41 A16 0.03696 0.01624 0.00011 0.22800 42 A17 -0.01744 -0.02617 0.00014 0.28631 43 A18 -0.02101 0.01462 0.00000 0.29319 44 A19 0.00064 0.04280 0.00099 0.30495 45 A20 -0.02273 -0.01007 0.00013 0.32517 46 A21 -0.00430 -0.05748 0.00043 0.33743 47 A22 0.03303 0.01438 -0.00073 0.36359 48 A23 -0.02539 -0.04823 -0.00047 0.37762 49 A24 0.00271 -0.01000 -0.00006 0.40047 50 A25 -0.03733 0.01178 0.00021 0.40062 51 A26 0.00718 0.00916 -0.00001 0.40162 52 A27 0.01584 -0.02396 -0.00051 0.40460 53 A28 0.02007 0.01118 -0.00002 0.40742 54 A29 0.00293 -0.01294 0.00011 0.41114 55 A30 -0.00702 0.00320 -0.00042 0.41281 56 A31 0.01189 -0.00883 0.00018 0.43078 57 A32 -0.00051 0.00144 0.00021 0.44467 58 A33 -0.01160 0.00729 0.00033 0.45595 59 A34 0.07697 -0.03269 0.00143 0.51732 60 A35 0.00774 -0.03027 0.00141 0.53212 61 A36 -0.07756 -0.07436 -0.00060 0.64820 62 A37 -0.03931 0.01615 0.00018 0.94509 63 A38 0.00075 -0.00874 0.00056 0.95836 64 A39 0.04181 0.05985 0.000001000.00000 65 A40 0.04674 -0.01035 0.000001000.00000 66 A41 -0.08799 -0.02067 0.000001000.00000 67 A42 0.03231 -0.09561 0.000001000.00000 68 A43 0.01967 0.01841 0.000001000.00000 69 A44 -0.03354 0.04888 0.000001000.00000 70 A45 0.01365 0.00038 0.000001000.00000 71 A46 -0.00962 -0.01039 0.000001000.00000 72 A47 0.01025 0.00167 0.000001000.00000 73 A48 -0.00034 0.00904 0.000001000.00000 74 A49 0.01484 -0.01391 0.000001000.00000 75 D1 -0.01305 -0.11036 0.000001000.00000 76 D2 0.02308 0.03561 0.000001000.00000 77 D3 0.02308 -0.02712 0.000001000.00000 78 D4 -0.01149 -0.08586 0.000001000.00000 79 D5 0.02463 0.06011 0.000001000.00000 80 D6 0.02463 -0.00262 0.000001000.00000 81 D7 -0.02123 -0.09951 0.000001000.00000 82 D8 0.01489 0.04646 0.000001000.00000 83 D9 0.01490 -0.01627 0.000001000.00000 84 D10 -0.00578 -0.02129 0.000001000.00000 85 D11 -0.00119 0.00913 0.000001000.00000 86 D12 0.00354 0.00434 0.000001000.00000 87 D13 -0.00005 -0.03804 0.000001000.00000 88 D14 0.00454 -0.00761 0.000001000.00000 89 D15 0.00927 -0.01240 0.000001000.00000 90 D16 0.01014 -0.02622 0.000001000.00000 91 D17 0.01473 0.00421 0.000001000.00000 92 D18 0.01947 -0.00058 0.000001000.00000 93 D19 0.09624 0.12786 0.000001000.00000 94 D20 0.10582 0.12387 0.000001000.00000 95 D21 0.07165 -0.01648 0.000001000.00000 96 D22 0.08122 -0.02048 0.000001000.00000 97 D23 0.06861 0.06153 0.000001000.00000 98 D24 0.07819 0.05754 0.000001000.00000 99 D25 -0.12437 -0.01353 0.000001000.00000 100 D26 -0.11411 -0.00957 0.000001000.00000 101 D27 -0.13089 -0.03829 0.000001000.00000 102 D28 -0.12864 -0.02137 0.000001000.00000 103 D29 -0.11838 -0.01740 0.000001000.00000 104 D30 -0.13516 -0.04613 0.000001000.00000 105 D31 -0.15405 -0.02626 0.000001000.00000 106 D32 -0.14380 -0.02229 0.000001000.00000 107 D33 -0.16057 -0.05102 0.000001000.00000 108 D34 -0.09349 0.00075 0.000001000.00000 109 D35 -0.08186 -0.03107 0.000001000.00000 110 D36 -0.10258 0.00958 0.000001000.00000 111 D37 -0.09095 -0.02224 0.000001000.00000 112 D38 0.07144 -0.13177 0.000001000.00000 113 D39 0.10906 0.00025 0.000001000.00000 114 D40 0.10369 -0.05021 0.000001000.00000 115 D41 0.06018 -0.10410 0.000001000.00000 116 D42 0.09779 0.02792 0.000001000.00000 117 D43 0.09242 -0.02255 0.000001000.00000 118 D44 0.00357 0.13539 0.000001000.00000 119 D45 0.00597 0.10606 0.000001000.00000 120 D46 0.00225 0.10360 0.000001000.00000 121 D47 -0.01996 0.01491 0.000001000.00000 122 D48 -0.01756 -0.01442 0.000001000.00000 123 D49 -0.02129 -0.01688 0.000001000.00000 124 D50 -0.01660 0.04821 0.000001000.00000 125 D51 -0.01420 0.01888 0.000001000.00000 126 D52 -0.01793 0.01642 0.000001000.00000 127 D53 -0.10969 0.01460 0.000001000.00000 128 D54 -0.10973 0.00658 0.000001000.00000 129 D55 -0.12313 0.02780 0.000001000.00000 130 D56 -0.10451 -0.00891 0.000001000.00000 131 D57 -0.10455 -0.01694 0.000001000.00000 132 D58 -0.11795 0.00429 0.000001000.00000 133 D59 -0.13362 -0.01178 0.000001000.00000 134 D60 -0.13366 -0.01981 0.000001000.00000 135 D61 -0.14706 0.00142 0.000001000.00000 136 D62 0.07667 -0.01179 0.000001000.00000 137 D63 0.10375 -0.05271 0.000001000.00000 138 D64 0.12094 0.09839 0.000001000.00000 139 D65 0.09739 -0.00254 0.000001000.00000 140 D66 0.12448 -0.04346 0.000001000.00000 141 D67 0.14166 0.10764 0.000001000.00000 142 D68 -0.09258 0.05174 0.000001000.00000 143 D69 -0.10889 0.04441 0.000001000.00000 144 D70 0.07246 0.00981 0.000001000.00000 145 D71 0.00115 -0.00993 0.000001000.00000 146 D72 0.00789 0.12156 0.000001000.00000 147 D73 -0.00105 0.05211 0.000001000.00000 148 D74 -0.07236 0.03237 0.000001000.00000 149 D75 -0.06562 0.16386 0.000001000.00000 150 D76 -0.00399 -0.08448 0.000001000.00000 151 D77 -0.07529 -0.10423 0.000001000.00000 152 D78 -0.06855 0.02726 0.000001000.00000 153 D79 0.04041 -0.01571 0.000001000.00000 154 D80 0.06103 0.00781 0.000001000.00000 155 D81 0.01856 -0.00206 0.000001000.00000 156 D82 0.03918 0.02146 0.000001000.00000 157 D83 0.02910 -0.14103 0.000001000.00000 158 D84 0.04972 -0.11751 0.000001000.00000 159 D85 0.04676 -0.03136 0.000001000.00000 160 D86 0.03030 -0.04992 0.000001000.00000 RFO step: Lambda0=1.334185910D-04 Lambda=-3.43682785D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03644043 RMS(Int)= 0.00057650 Iteration 2 RMS(Cart)= 0.00079293 RMS(Int)= 0.00015869 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00015869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81609 -0.00019 0.00000 -0.00014 -0.00017 2.81592 R2 2.87563 0.00072 0.00000 0.00470 0.00481 2.88044 R3 2.12108 0.00002 0.00000 0.00039 0.00039 2.12147 R4 2.12771 0.00011 0.00000 0.00038 0.00038 2.12809 R5 2.63552 0.00074 0.00000 -0.00077 -0.00075 2.63477 R6 2.08311 -0.00003 0.00000 -0.00049 -0.00049 2.08263 R7 4.09831 -0.00233 0.00000 0.00341 0.00338 4.10169 R8 2.63909 -0.00177 0.00000 0.00046 0.00048 2.63957 R9 2.07978 -0.00003 0.00000 0.00003 0.00003 2.07981 R10 2.63880 0.00016 0.00000 -0.00600 -0.00600 2.63280 R11 2.07934 0.00004 0.00000 0.00066 0.00066 2.08000 R12 2.81732 0.00059 0.00000 -0.00164 -0.00152 2.81579 R13 2.08294 0.00024 0.00000 0.00087 0.00087 2.08380 R14 4.03431 -0.00076 0.00000 0.04187 0.04182 4.07613 R15 2.12071 0.00016 0.00000 0.00016 0.00016 2.12087 R16 2.12838 0.00001 0.00000 0.00009 0.00009 2.12847 R17 2.81072 0.00009 0.00000 0.00066 0.00060 2.81132 R18 2.66332 0.00032 0.00000 0.00308 0.00311 2.66643 R19 2.30663 0.00030 0.00000 0.00058 0.00058 2.30721 R20 2.66542 0.00125 0.00000 -0.00630 -0.00649 2.65892 R21 2.06511 -0.00028 0.00000 -0.00013 -0.00013 2.06498 R22 2.81452 0.00074 0.00000 0.00056 0.00058 2.81510 R23 2.06694 0.00008 0.00000 -0.00149 -0.00149 2.06545 R24 2.66214 -0.00006 0.00000 0.00220 0.00227 2.66442 R25 2.30630 0.00041 0.00000 0.00128 0.00128 2.30757 A1 1.97767 0.00008 0.00000 0.00553 0.00513 1.98280 A2 1.92491 -0.00028 0.00000 -0.00648 -0.00638 1.91854 A3 1.87663 0.00004 0.00000 0.00126 0.00140 1.87803 A4 1.91711 0.00029 0.00000 0.00231 0.00242 1.91952 A5 1.90650 -0.00018 0.00000 -0.00345 -0.00331 1.90319 A6 1.85658 0.00004 0.00000 0.00050 0.00044 1.85702 A7 2.09101 -0.00013 0.00000 0.00581 0.00569 2.09670 A8 2.03531 -0.00019 0.00000 -0.00854 -0.00843 2.02688 A9 1.64838 0.00019 0.00000 -0.00172 -0.00196 1.64642 A10 2.08983 0.00026 0.00000 0.00732 0.00728 2.09711 A11 1.69724 0.00001 0.00000 -0.01012 -0.01012 1.68712 A12 1.70872 -0.00004 0.00000 0.00001 0.00022 1.70894 A13 2.06297 0.00016 0.00000 0.00039 0.00031 2.06328 A14 2.10551 0.00006 0.00000 0.00168 0.00173 2.10724 A15 2.10217 -0.00022 0.00000 -0.00237 -0.00235 2.09982 A16 2.05966 0.00031 0.00000 0.00347 0.00335 2.06301 A17 2.10310 -0.00018 0.00000 -0.00190 -0.00188 2.10122 A18 2.10712 -0.00012 0.00000 -0.00028 -0.00024 2.10688 A19 2.08979 0.00002 0.00000 0.00189 0.00186 2.09165 A20 2.09793 -0.00019 0.00000 -0.00877 -0.00879 2.08914 A21 1.68892 0.00000 0.00000 0.00390 0.00378 1.69270 A22 2.02285 0.00009 0.00000 0.00993 0.00998 2.03283 A23 1.67028 0.00007 0.00000 -0.01167 -0.01182 1.65846 A24 1.70957 0.00015 0.00000 0.00007 0.00033 1.70990 A25 1.98488 -0.00052 0.00000 -0.00441 -0.00465 1.98023 A26 1.91969 0.00016 0.00000 0.00021 0.00022 1.91991 A27 1.90239 0.00011 0.00000 0.00098 0.00111 1.90350 A28 1.91963 0.00012 0.00000 0.00283 0.00293 1.92256 A29 1.87386 0.00025 0.00000 0.00091 0.00095 1.87481 A30 1.85852 -0.00010 0.00000 -0.00027 -0.00030 1.85821 A31 1.90309 0.00003 0.00000 -0.00243 -0.00271 1.90037 A32 2.35325 -0.00015 0.00000 -0.00080 -0.00067 2.35257 A33 2.02678 0.00012 0.00000 0.00332 0.00345 2.03022 A34 1.72569 0.00009 0.00000 0.02249 0.02273 1.74842 A35 1.87158 0.00030 0.00000 0.00224 0.00154 1.87312 A36 1.56089 -0.00021 0.00000 -0.01933 -0.01892 1.54197 A37 1.86810 -0.00004 0.00000 0.00271 0.00267 1.87077 A38 2.11328 -0.00030 0.00000 -0.01582 -0.01569 2.09759 A39 2.19601 0.00025 0.00000 0.01130 0.01124 2.20726 A40 1.88323 -0.00043 0.00000 -0.00028 -0.00097 1.88226 A41 1.76140 0.00025 0.00000 -0.01797 -0.01756 1.74384 A42 1.54413 0.00046 0.00000 0.00580 0.00603 1.55015 A43 1.86582 -0.00026 0.00000 0.00162 0.00159 1.86742 A44 2.19957 0.00010 0.00000 -0.00169 -0.00168 2.19789 A45 2.09813 0.00002 0.00000 0.00575 0.00574 2.10387 A46 1.90317 -0.00002 0.00000 -0.00164 -0.00183 1.90134 A47 2.35233 -0.00019 0.00000 -0.00307 -0.00303 2.34930 A48 2.02755 0.00021 0.00000 0.00496 0.00500 2.03255 A49 1.88418 0.00030 0.00000 0.00085 0.00063 1.88482 D1 0.58122 -0.00007 0.00000 -0.04257 -0.04258 0.53864 D2 -2.94626 -0.00018 0.00000 -0.02840 -0.02838 -2.97464 D3 -1.18104 -0.00017 0.00000 -0.03082 -0.03063 -1.21167 D4 2.73842 0.00016 0.00000 -0.04044 -0.04055 2.69787 D5 -0.78907 0.00005 0.00000 -0.02628 -0.02635 -0.81542 D6 0.97615 0.00006 0.00000 -0.02869 -0.02860 0.94755 D7 -1.52736 0.00008 0.00000 -0.04256 -0.04260 -1.56996 D8 1.22834 -0.00003 0.00000 -0.02839 -0.02840 1.19994 D9 2.99356 -0.00002 0.00000 -0.03081 -0.03065 2.96291 D10 -0.01287 0.00003 0.00000 0.04159 0.04155 0.02868 D11 2.14889 -0.00006 0.00000 0.04224 0.04217 2.19106 D12 -2.10277 -0.00003 0.00000 0.04261 0.04258 -2.06019 D13 -2.17434 0.00012 0.00000 0.04430 0.04433 -2.13000 D14 -0.01258 0.00002 0.00000 0.04495 0.04495 0.03238 D15 2.01895 0.00006 0.00000 0.04532 0.04536 2.06431 D16 2.07875 0.00001 0.00000 0.04437 0.04434 2.12309 D17 -2.04268 -0.00008 0.00000 0.04502 0.04496 -1.99771 D18 -0.01115 -0.00005 0.00000 0.04539 0.04536 0.03422 D19 -0.59764 -0.00012 0.00000 0.01635 0.01636 -0.58128 D20 2.71261 -0.00015 0.00000 0.01854 0.01868 2.73128 D21 2.94191 0.00010 0.00000 0.00525 0.00507 2.94698 D22 -0.03102 0.00007 0.00000 0.00744 0.00738 -0.02364 D23 1.13674 0.00008 0.00000 0.00954 0.00919 1.14592 D24 -1.83620 0.00005 0.00000 0.01173 0.01150 -1.82470 D25 3.08680 0.00012 0.00000 -0.03507 -0.03521 3.05160 D26 1.14896 0.00004 0.00000 -0.04748 -0.04768 1.10129 D27 -1.07756 -0.00022 0.00000 -0.05268 -0.05288 -1.13044 D28 0.97796 0.00022 0.00000 -0.03899 -0.03900 0.93896 D29 -0.95988 0.00014 0.00000 -0.05140 -0.05147 -1.01135 D30 3.09678 -0.00012 0.00000 -0.05660 -0.05667 3.04011 D31 -1.14258 -0.00004 0.00000 -0.04414 -0.04418 -1.18676 D32 -3.08042 -0.00012 0.00000 -0.05655 -0.05664 -3.13706 D33 0.97624 -0.00038 0.00000 -0.06175 -0.06184 0.91439 D34 -0.00592 0.00002 0.00000 0.00940 0.00937 0.00346 D35 -2.97425 -0.00005 0.00000 0.00113 0.00124 -2.97301 D36 2.96735 0.00008 0.00000 0.00762 0.00748 2.97483 D37 -0.00098 0.00001 0.00000 -0.00065 -0.00066 -0.00164 D38 0.59741 0.00017 0.00000 -0.00572 -0.00567 0.59175 D39 -2.96053 -0.00005 0.00000 0.00496 0.00506 -2.95547 D40 -1.15739 0.00008 0.00000 0.00520 0.00551 -1.15188 D41 -2.71785 0.00024 0.00000 0.00240 0.00233 -2.71553 D42 0.00739 0.00002 0.00000 0.01308 0.01305 0.02044 D43 1.81053 0.00015 0.00000 0.01332 0.01350 1.82403 D44 -0.56255 -0.00006 0.00000 -0.02073 -0.02071 -0.58325 D45 -2.72434 0.00001 0.00000 -0.01996 -0.01985 -2.74419 D46 1.54345 -0.00007 0.00000 -0.02162 -0.02154 1.52190 D47 2.97811 0.00021 0.00000 -0.02673 -0.02683 2.95128 D48 0.81631 0.00028 0.00000 -0.02596 -0.02597 0.79034 D49 -1.19908 0.00020 0.00000 -0.02762 -0.02767 -1.22675 D50 1.20288 -0.00002 0.00000 -0.02279 -0.02300 1.17988 D51 -0.95891 0.00005 0.00000 -0.02202 -0.02215 -0.98106 D52 -2.97431 -0.00002 0.00000 -0.02367 -0.02384 -2.99815 D53 1.04840 -0.00035 0.00000 -0.05279 -0.05277 0.99563 D54 -0.90520 -0.00003 0.00000 -0.04683 -0.04681 -0.95201 D55 -3.00834 -0.00016 0.00000 -0.05243 -0.05244 -3.06078 D56 -1.06203 -0.00039 0.00000 -0.05315 -0.05303 -1.11506 D57 -3.01562 -0.00006 0.00000 -0.04719 -0.04708 -3.06270 D58 1.16443 -0.00019 0.00000 -0.05278 -0.05271 1.11172 D59 -3.10766 -0.00052 0.00000 -0.06092 -0.06088 3.11465 D60 1.22193 -0.00019 0.00000 -0.05496 -0.05493 1.16700 D61 -0.88120 -0.00032 0.00000 -0.06055 -0.06056 -0.94176 D62 -1.92024 -0.00035 0.00000 -0.04316 -0.04276 -1.96300 D63 0.02038 -0.00001 0.00000 -0.03121 -0.03125 -0.01087 D64 2.70964 -0.00010 0.00000 -0.03086 -0.03084 2.67880 D65 1.23560 -0.00040 0.00000 -0.05163 -0.05131 1.18429 D66 -3.10697 -0.00005 0.00000 -0.03967 -0.03980 3.13642 D67 -0.41771 -0.00015 0.00000 -0.03933 -0.03939 -0.45710 D68 -0.02786 0.00007 0.00000 0.03793 0.03801 0.01015 D69 3.10248 0.00010 0.00000 0.04459 0.04475 -3.13595 D70 -0.04909 0.00016 0.00000 0.05907 0.05896 0.00987 D71 1.83295 0.00015 0.00000 0.03930 0.03938 1.87232 D72 -1.82151 -0.00014 0.00000 0.05242 0.05257 -1.76894 D73 -1.88702 -0.00004 0.00000 0.03185 0.03166 -1.85537 D74 -0.00499 -0.00006 0.00000 0.01208 0.01207 0.00709 D75 2.62375 -0.00035 0.00000 0.02520 0.02526 2.64901 D76 1.73442 0.00025 0.00000 0.04069 0.04042 1.77484 D77 -2.66673 0.00023 0.00000 0.02092 0.02083 -2.64590 D78 -0.03800 -0.00006 0.00000 0.03404 0.03403 -0.00398 D79 1.95493 -0.00035 0.00000 0.00363 0.00320 1.95813 D80 -1.20522 -0.00021 0.00000 0.02084 0.02045 -1.18476 D81 -0.01196 0.00011 0.00000 0.01077 0.01087 -0.00109 D82 3.11108 0.00025 0.00000 0.02797 0.02813 3.13921 D83 -2.67644 0.00034 0.00000 0.00109 0.00106 -2.67538 D84 0.44660 0.00049 0.00000 0.01829 0.01832 0.46492 D85 0.02474 -0.00011 0.00000 -0.03033 -0.03048 -0.00574 D86 -3.10218 -0.00022 0.00000 -0.04386 -0.04412 3.13689 Item Value Threshold Converged? Maximum Force 0.002326 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.134012 0.001800 NO RMS Displacement 0.036451 0.001200 NO Predicted change in Energy=-1.248141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071137 -0.643142 0.430536 2 6 0 -0.246306 -1.195530 0.854408 3 6 0 -1.414450 -0.793619 0.207983 4 6 0 -1.486682 0.516312 -0.271510 5 6 0 -0.385750 1.348684 -0.081368 6 6 0 0.990148 0.777712 -0.115344 7 1 0 1.796539 -0.684528 1.286334 8 1 0 -0.218150 -2.150416 1.403930 9 1 0 -2.311437 -1.431253 0.219238 10 1 0 -2.440173 0.921376 -0.643384 11 1 0 -0.475130 2.428333 -0.287091 12 1 0 1.699434 1.444535 0.443095 13 1 0 1.329321 0.779034 -1.189403 14 1 0 1.483377 -1.320926 -0.368745 15 6 0 -1.804356 -0.232792 3.024914 16 6 0 -0.436515 0.127837 2.564286 17 6 0 -0.497567 1.444017 2.070616 18 6 0 -1.904471 1.905576 2.234157 19 8 0 -2.661415 0.868673 2.817099 20 1 0 0.437209 -0.362223 3.000780 21 1 0 0.325202 2.163415 2.058882 22 8 0 -2.502341 2.940040 1.982047 23 8 0 -2.310456 -1.226288 3.522390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490120 0.000000 3 C 2.500063 1.394259 0.000000 4 C 2.894762 2.395126 1.396800 0.000000 5 C 2.520305 2.714433 2.394037 1.393216 0.000000 6 C 1.524261 2.522483 2.890625 2.495477 1.490053 7 H 1.122636 2.149628 3.388981 3.827328 3.281303 8 H 2.209442 1.102078 2.168484 3.395249 3.804984 9 H 3.479595 2.173424 1.100587 2.171190 3.395098 10 H 3.991281 3.396723 2.172129 1.100687 2.172351 11 H 3.512817 3.806279 3.392402 2.163170 1.102702 12 H 2.180208 3.305303 3.841990 3.394643 2.152264 13 H 2.171047 3.249411 3.457485 2.973454 2.119838 14 H 1.126136 2.122176 3.001344 3.493730 3.271550 15 C 3.894566 2.839978 2.898560 3.395362 3.763310 16 C 2.724025 2.170521 2.712489 3.048853 2.914195 17 C 3.083330 2.917105 3.052391 2.706389 2.156995 18 C 4.313149 3.777575 3.410448 2.895335 2.824588 19 O 4.681155 3.734413 3.335509 3.323200 3.716204 20 H 2.662129 2.401771 3.378528 3.896288 3.619959 21 H 3.329368 3.613847 3.898239 3.380326 2.397897 22 O 5.293026 4.843986 4.274461 3.461869 3.357090 23 O 4.618960 3.373394 3.460538 4.255460 4.829291 6 7 8 9 10 6 C 0.000000 7 H 2.180164 0.000000 8 H 3.513134 2.494319 0.000000 9 H 3.986470 4.309497 2.510487 0.000000 10 H 3.473697 4.924680 4.308688 2.509095 0.000000 11 H 2.213839 4.162457 4.887794 4.304045 2.501851 12 H 1.122317 2.292028 4.186168 4.940381 4.311668 13 H 1.126340 2.913689 4.207342 4.486063 3.811494 14 H 2.170661 1.800656 2.593380 3.841681 4.527427 15 C 4.323377 4.024074 2.970004 3.092775 3.897791 16 C 3.104532 2.698079 2.566037 3.383097 3.864388 17 C 2.726844 3.226255 3.666401 3.871034 3.378264 18 C 3.895003 4.615678 4.470350 3.919177 3.088019 19 O 4.684166 4.962764 4.132976 3.487266 3.467948 20 H 3.363840 2.211557 2.485369 4.053993 4.817352 21 H 2.662628 3.297339 4.396969 4.822634 4.061059 22 O 4.612178 5.665852 5.609322 4.717217 3.312364 23 O 5.305008 4.707532 3.117633 3.309505 4.688599 11 12 13 14 15 11 H 0.000000 12 H 2.495948 0.000000 13 H 2.605839 1.801368 0.000000 14 H 4.230763 2.890249 2.259877 0.000000 15 C 4.451719 4.664307 5.348289 4.848725 0.000000 16 C 3.663894 3.285639 4.199097 3.793095 1.487689 17 C 2.555027 2.734161 3.795714 4.185633 2.330251 18 C 2.944992 4.050752 4.842238 5.353776 2.282091 19 O 4.104677 4.998451 5.655623 5.667737 1.411015 20 H 4.407908 3.376290 4.433505 3.656128 2.245428 21 H 2.492850 2.239659 3.670984 4.401747 3.348140 22 O 3.085517 4.718032 5.423069 6.290310 3.411981 23 O 5.588991 5.717917 6.282538 5.435352 1.220924 16 17 18 19 20 16 C 0.000000 17 C 1.407042 0.000000 18 C 2.328999 1.489685 0.000000 19 O 2.358587 2.360190 1.409948 0.000000 20 H 1.092739 2.236406 3.348744 3.339208 0.000000 21 H 2.231417 1.092987 2.251365 3.342324 2.697881 22 O 3.537672 2.503008 1.221116 2.239012 4.536927 23 O 2.502653 3.539031 3.410710 2.238184 2.927174 21 22 23 21 H 0.000000 22 O 2.933266 0.000000 23 O 4.536368 4.446095 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.396216 -0.754029 -0.530247 2 6 0 -1.311514 -1.359959 0.292388 3 6 0 -0.852930 -0.707550 1.436075 4 6 0 -0.842608 0.689206 1.440290 5 6 0 -1.295123 1.354405 0.302840 6 6 0 -2.400823 0.770051 -0.507231 7 1 0 -2.324372 -1.121482 -1.588609 8 1 0 -1.165192 -2.446327 0.178511 9 1 0 -0.361649 -1.269096 2.245149 10 1 0 -0.344797 1.239930 2.252939 11 1 0 -1.136241 2.441303 0.206094 12 1 0 -2.365428 1.169936 -1.555293 13 1 0 -3.371155 1.128290 -0.061403 14 1 0 -3.378752 -1.130564 -0.128964 15 6 0 1.468584 -1.140531 -0.244626 16 6 0 0.281514 -0.703792 -1.027788 17 6 0 0.275737 0.703233 -1.024188 18 6 0 1.467569 1.141559 -0.245363 19 8 0 2.164722 0.001628 0.204626 20 1 0 -0.135310 -1.353002 -1.801651 21 1 0 -0.146272 1.344857 -1.801907 22 8 0 1.938415 2.224769 0.064609 23 8 0 1.942366 -2.221322 0.068545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2553276 0.8588708 0.6511195 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 468.5594539236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.010296 0.000866 0.001304 Ang= -1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514408253879E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204168 0.000646098 -0.000514525 2 6 -0.001470257 0.000979073 -0.000600831 3 6 0.001654695 -0.001087222 0.001301023 4 6 0.000140088 0.000076275 -0.000315926 5 6 -0.000511534 0.000573301 -0.000501462 6 6 0.000124560 -0.000840676 0.000260478 7 1 0.000177135 0.000105669 -0.000205327 8 1 -0.000340543 -0.000184175 -0.000160128 9 1 0.000090121 -0.000108215 0.000018106 10 1 -0.000028910 -0.000035050 0.000164814 11 1 0.000424056 -0.000058589 0.000077175 12 1 -0.000043784 -0.000137929 0.000065343 13 1 0.000013856 -0.000007932 0.000153920 14 1 -0.000160271 0.000054574 0.000011500 15 6 -0.001602867 0.000922677 0.000047392 16 6 0.000569669 -0.001701520 0.000025060 17 6 0.000078625 0.000981126 0.000644884 18 6 -0.000755332 -0.000333150 -0.000231146 19 8 0.000513989 -0.000158884 -0.000650207 20 1 0.000389667 0.000230199 -0.000140663 21 1 0.000002914 0.000228911 -0.000206819 22 8 0.000354189 -0.001496186 0.000958700 23 8 0.000175765 0.001351625 -0.000201362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001701520 RMS 0.000627023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002092804 RMS 0.000360782 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 20 21 22 23 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 --- -0.04145 0.00094 0.00663 0.00885 0.01103 Eigenvalues --- 0.01136 0.01289 0.01652 0.01934 0.02164 Eigenvalues --- 0.02402 0.02987 0.03190 0.03310 0.03638 Eigenvalues --- 0.03711 0.03811 0.03958 0.04029 0.04084 Eigenvalues --- 0.04334 0.04519 0.04792 0.05249 0.05350 Eigenvalues --- 0.06099 0.06647 0.06871 0.07052 0.07294 Eigenvalues --- 0.08383 0.09770 0.09929 0.10330 0.10995 Eigenvalues --- 0.12093 0.14481 0.15254 0.17138 0.20636 Eigenvalues --- 0.22836 0.28540 0.29406 0.30463 0.32549 Eigenvalues --- 0.33907 0.36332 0.37716 0.40046 0.40059 Eigenvalues --- 0.40162 0.40479 0.40739 0.41113 0.41283 Eigenvalues --- 0.43074 0.44450 0.45549 0.51773 0.53157 Eigenvalues --- 0.64719 0.94522 0.959301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R7 D75 D83 D44 1 0.57010 0.55054 0.16312 -0.14359 0.13615 D38 D19 D72 D20 D84 1 -0.13243 0.12943 0.12296 0.12283 -0.12151 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05682 -0.03053 0.00008 -0.04145 2 R2 0.00567 -0.00265 -0.00008 0.00094 3 R3 0.00269 0.00158 0.00015 0.00663 4 R4 0.00286 0.00393 0.00005 0.00885 5 R5 0.02767 -0.06280 -0.00017 0.01103 6 R6 0.00164 -0.00658 -0.00012 0.01136 7 R7 -0.43516 0.55054 0.00038 0.01289 8 R8 -0.01773 0.07070 0.00040 0.01652 9 R9 0.00156 0.00322 -0.00040 0.01934 10 R10 0.12623 -0.08485 -0.00002 0.02164 11 R11 0.00157 0.00337 -0.00011 0.02402 12 R12 -0.06304 -0.02265 0.00001 0.02987 13 R13 0.00167 0.00029 0.00010 0.03190 14 R14 -0.41558 0.57010 -0.00015 0.03310 15 R15 0.00267 0.00005 -0.00014 0.03638 16 R16 0.00287 0.00281 0.00015 0.03711 17 R17 0.00631 -0.00153 0.00016 0.03811 18 R18 0.01491 0.00272 -0.00022 0.03958 19 R19 -0.00191 -0.00070 -0.00031 0.04029 20 R20 0.08655 -0.09882 0.00019 0.04084 21 R21 0.00116 -0.00896 0.00013 0.04334 22 R22 -0.01540 -0.00460 0.00015 0.04519 23 R23 0.00117 -0.00772 0.00005 0.04792 24 R24 -0.00401 0.00310 -0.00035 0.05249 25 R25 -0.00190 -0.00105 0.00051 0.05350 26 A1 0.04870 0.02451 0.00003 0.06099 27 A2 -0.02429 -0.00464 0.00009 0.06647 28 A3 -0.00423 -0.00829 -0.00008 0.06871 29 A4 -0.01177 0.00855 -0.00010 0.07052 30 A5 -0.01565 -0.01685 -0.00020 0.07294 31 A6 0.00481 -0.00582 0.00010 0.08383 32 A7 0.00931 0.02357 -0.00030 0.09770 33 A8 -0.02937 0.00015 0.00004 0.09929 34 A9 -0.00923 -0.02814 0.00003 0.10330 35 A10 0.02886 0.02435 0.00054 0.10995 36 A11 -0.02633 -0.05905 -0.00012 0.12093 37 A12 0.01200 -0.04060 -0.00066 0.14481 38 A13 -0.04879 0.01789 0.00033 0.15254 39 A14 0.02595 0.01654 0.00031 0.17138 40 A15 0.02123 -0.03294 -0.00061 0.20636 41 A16 0.03744 0.01469 0.00133 0.22836 42 A17 -0.01769 -0.02589 0.00032 0.28540 43 A18 -0.02104 0.01542 -0.00142 0.29406 44 A19 0.00029 0.04044 0.00039 0.30463 45 A20 -0.02412 -0.00501 -0.00018 0.32549 46 A21 -0.00314 -0.05961 -0.00260 0.33907 47 A22 0.03308 0.01133 -0.00005 0.36332 48 A23 -0.02475 -0.04862 0.00054 0.37716 49 A24 0.00495 -0.00904 -0.00009 0.40046 50 A25 -0.03888 0.01469 0.00001 0.40059 51 A26 0.00768 0.00835 0.00009 0.40162 52 A27 0.01595 -0.02368 0.00088 0.40479 53 A28 0.01975 0.01027 0.00003 0.40739 54 A29 0.00407 -0.01485 -0.00014 0.41113 55 A30 -0.00679 0.00346 0.00011 0.41283 56 A31 0.01401 -0.00762 -0.00078 0.43074 57 A32 -0.00277 0.00302 0.00008 0.44450 58 A33 -0.01132 0.00456 -0.00026 0.45549 59 A34 0.08123 -0.02957 -0.00057 0.51773 60 A35 0.00524 -0.02992 -0.00001 0.53157 61 A36 -0.07498 -0.07087 -0.00027 0.64719 62 A37 -0.03978 0.01358 -0.00066 0.94522 63 A38 0.00016 -0.00449 -0.00215 0.95930 64 A39 0.04121 0.05575 0.000001000.00000 65 A40 0.04531 -0.01198 0.000001000.00000 66 A41 -0.08775 -0.02235 0.000001000.00000 67 A42 0.03712 -0.09602 0.000001000.00000 68 A43 0.02092 0.01670 0.000001000.00000 69 A44 -0.03583 0.05057 0.000001000.00000 70 A45 0.01285 0.00073 0.000001000.00000 71 A46 -0.00898 -0.00817 0.000001000.00000 72 A47 0.00847 0.00486 0.000001000.00000 73 A48 0.00053 0.00333 0.000001000.00000 74 A49 0.01504 -0.01505 0.000001000.00000 75 D1 -0.00939 -0.11188 0.000001000.00000 76 D2 0.02161 0.03014 0.000001000.00000 77 D3 0.02532 -0.03007 0.000001000.00000 78 D4 -0.00804 -0.08640 0.000001000.00000 79 D5 0.02296 0.05562 0.000001000.00000 80 D6 0.02666 -0.00459 0.000001000.00000 81 D7 -0.01740 -0.10031 0.000001000.00000 82 D8 0.01360 0.04171 0.000001000.00000 83 D9 0.01730 -0.01850 0.000001000.00000 84 D10 -0.00784 -0.02000 0.000001000.00000 85 D11 -0.00442 0.01061 0.000001000.00000 86 D12 0.00097 0.00583 0.000001000.00000 87 D13 -0.00240 -0.03833 0.000001000.00000 88 D14 0.00102 -0.00771 0.000001000.00000 89 D15 0.00641 -0.01250 0.000001000.00000 90 D16 0.00747 -0.02644 0.000001000.00000 91 D17 0.01089 0.00417 0.000001000.00000 92 D18 0.01628 -0.00061 0.000001000.00000 93 D19 0.09373 0.12943 0.000001000.00000 94 D20 0.10248 0.12283 0.000001000.00000 95 D21 0.07405 -0.01318 0.000001000.00000 96 D22 0.08279 -0.01979 0.000001000.00000 97 D23 0.06888 0.06552 0.000001000.00000 98 D24 0.07762 0.05891 0.000001000.00000 99 D25 -0.12038 -0.01997 0.000001000.00000 100 D26 -0.11159 -0.01328 0.000001000.00000 101 D27 -0.12872 -0.04022 0.000001000.00000 102 D28 -0.12401 -0.02950 0.000001000.00000 103 D29 -0.11521 -0.02281 0.000001000.00000 104 D30 -0.13235 -0.04975 0.000001000.00000 105 D31 -0.15031 -0.03166 0.000001000.00000 106 D32 -0.14152 -0.02497 0.000001000.00000 107 D33 -0.15865 -0.05191 0.000001000.00000 108 D34 -0.09571 -0.00111 0.000001000.00000 109 D35 -0.08505 -0.03130 0.000001000.00000 110 D36 -0.10390 0.01047 0.000001000.00000 111 D37 -0.09323 -0.01973 0.000001000.00000 112 D38 0.07621 -0.13243 0.000001000.00000 113 D39 0.10950 0.00024 0.000001000.00000 114 D40 0.10711 -0.04841 0.000001000.00000 115 D41 0.06586 -0.10620 0.000001000.00000 116 D42 0.09915 0.02647 0.000001000.00000 117 D43 0.09677 -0.02218 0.000001000.00000 118 D44 0.00184 0.13615 0.000001000.00000 119 D45 0.00506 0.10653 0.000001000.00000 120 D46 0.00051 0.10532 0.000001000.00000 121 D47 -0.01776 0.01162 0.000001000.00000 122 D48 -0.01454 -0.01800 0.000001000.00000 123 D49 -0.01909 -0.01921 0.000001000.00000 124 D50 -0.01667 0.04528 0.000001000.00000 125 D51 -0.01345 0.01566 0.000001000.00000 126 D52 -0.01800 0.01445 0.000001000.00000 127 D53 -0.10736 0.00909 0.000001000.00000 128 D54 -0.10815 0.00384 0.000001000.00000 129 D55 -0.12129 0.02325 0.000001000.00000 130 D56 -0.10226 -0.01228 0.000001000.00000 131 D57 -0.10305 -0.01753 0.000001000.00000 132 D58 -0.11619 0.00188 0.000001000.00000 133 D59 -0.13195 -0.01240 0.000001000.00000 134 D60 -0.13274 -0.01766 0.000001000.00000 135 D61 -0.14588 0.00175 0.000001000.00000 136 D62 0.07836 -0.00593 0.000001000.00000 137 D63 0.10437 -0.04633 0.000001000.00000 138 D64 0.11824 0.09616 0.000001000.00000 139 D65 0.09862 0.00322 0.000001000.00000 140 D66 0.12463 -0.03718 0.000001000.00000 141 D67 0.13850 0.10530 0.000001000.00000 142 D68 -0.09000 0.04606 0.000001000.00000 143 D69 -0.10603 0.03882 0.000001000.00000 144 D70 0.07375 0.01035 0.000001000.00000 145 D71 0.00241 -0.01273 0.000001000.00000 146 D72 0.00517 0.12296 0.000001000.00000 147 D73 -0.00335 0.05050 0.000001000.00000 148 D74 -0.07469 0.02742 0.000001000.00000 149 D75 -0.07193 0.16312 0.000001000.00000 150 D76 -0.00239 -0.08224 0.000001000.00000 151 D77 -0.07373 -0.10533 0.000001000.00000 152 D78 -0.07097 0.03037 0.000001000.00000 153 D79 0.04247 -0.01670 0.000001000.00000 154 D80 0.06430 0.00538 0.000001000.00000 155 D81 0.02168 0.00011 0.000001000.00000 156 D82 0.04352 0.02220 0.000001000.00000 157 D83 0.03606 -0.14359 0.000001000.00000 158 D84 0.05789 -0.12151 0.000001000.00000 159 D85 0.04376 -0.02917 0.000001000.00000 160 D86 0.02639 -0.04673 0.000001000.00000 RFO step: Lambda0=1.492337193D-07 Lambda=-1.14741435D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00774596 RMS(Int)= 0.00003775 Iteration 2 RMS(Cart)= 0.00004465 RMS(Int)= 0.00000934 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81592 0.00045 0.00000 0.00081 0.00081 2.81673 R2 2.88044 -0.00062 0.00000 -0.00280 -0.00280 2.87764 R3 2.12147 -0.00005 0.00000 -0.00016 -0.00016 2.12131 R4 2.12809 -0.00010 0.00000 -0.00005 -0.00005 2.12804 R5 2.63477 -0.00209 0.00000 -0.00421 -0.00420 2.63056 R6 2.08263 0.00007 0.00000 0.00054 0.00054 2.08316 R7 4.10169 -0.00003 0.00000 -0.00820 -0.00821 4.09348 R8 2.63957 0.00040 0.00000 0.00105 0.00106 2.64063 R9 2.07981 -0.00001 0.00000 0.00018 0.00018 2.07998 R10 2.63280 -0.00004 0.00000 0.00023 0.00023 2.63303 R11 2.08000 -0.00004 0.00000 -0.00017 -0.00017 2.07983 R12 2.81579 0.00021 0.00000 0.00181 0.00181 2.81760 R13 2.08380 -0.00011 0.00000 -0.00058 -0.00058 2.08322 R14 4.07613 0.00017 0.00000 0.00209 0.00209 4.07822 R15 2.12087 -0.00008 0.00000 0.00004 0.00004 2.12091 R16 2.12847 -0.00014 0.00000 -0.00028 -0.00028 2.12820 R17 2.81132 0.00075 0.00000 0.00325 0.00324 2.81457 R18 2.66643 -0.00134 0.00000 -0.00409 -0.00409 2.66234 R19 2.30721 -0.00125 0.00000 -0.00096 -0.00096 2.30626 R20 2.65892 0.00030 0.00000 0.00291 0.00290 2.66182 R21 2.06498 0.00015 0.00000 0.00013 0.00013 2.06511 R22 2.81510 0.00006 0.00000 0.00023 0.00024 2.81534 R23 2.06545 0.00016 0.00000 -0.00003 -0.00003 2.06541 R24 2.66442 -0.00131 0.00000 -0.00346 -0.00345 2.66097 R25 2.30757 -0.00164 0.00000 -0.00131 -0.00131 2.30626 A1 1.98280 0.00003 0.00000 -0.00117 -0.00121 1.98159 A2 1.91854 0.00020 0.00000 0.00274 0.00275 1.92129 A3 1.87803 -0.00009 0.00000 -0.00143 -0.00142 1.87661 A4 1.91952 -0.00017 0.00000 -0.00108 -0.00107 1.91846 A5 1.90319 0.00002 0.00000 0.00134 0.00134 1.90453 A6 1.85702 0.00000 0.00000 -0.00036 -0.00036 1.85666 A7 2.09670 0.00001 0.00000 -0.00065 -0.00066 2.09604 A8 2.02688 0.00026 0.00000 0.00342 0.00341 2.03030 A9 1.64642 0.00010 0.00000 0.00555 0.00554 1.65196 A10 2.09711 -0.00032 0.00000 -0.00467 -0.00467 2.09244 A11 1.68712 0.00004 0.00000 -0.00111 -0.00110 1.68602 A12 1.70894 0.00002 0.00000 0.00089 0.00088 1.70982 A13 2.06328 0.00031 0.00000 0.00087 0.00087 2.06415 A14 2.10724 -0.00028 0.00000 -0.00013 -0.00013 2.10712 A15 2.09982 -0.00001 0.00000 -0.00026 -0.00026 2.09956 A16 2.06301 -0.00009 0.00000 -0.00024 -0.00025 2.06276 A17 2.10122 -0.00002 0.00000 -0.00048 -0.00047 2.10075 A18 2.10688 0.00010 0.00000 0.00053 0.00054 2.10742 A19 2.09165 -0.00037 0.00000 0.00027 0.00025 2.09190 A20 2.08914 0.00033 0.00000 0.00565 0.00566 2.09480 A21 1.69270 -0.00013 0.00000 -0.00500 -0.00500 1.68770 A22 2.03283 0.00004 0.00000 -0.00441 -0.00440 2.02843 A23 1.65846 0.00017 0.00000 -0.00083 -0.00083 1.65763 A24 1.70990 -0.00006 0.00000 0.00198 0.00198 1.71188 A25 1.98023 0.00007 0.00000 0.00231 0.00228 1.98251 A26 1.91991 -0.00008 0.00000 -0.00121 -0.00120 1.91871 A27 1.90350 -0.00006 0.00000 0.00006 0.00006 1.90356 A28 1.92256 0.00006 0.00000 -0.00117 -0.00116 1.92140 A29 1.87481 -0.00003 0.00000 -0.00038 -0.00037 1.87444 A30 1.85821 0.00003 0.00000 0.00031 0.00031 1.85852 A31 1.90037 0.00049 0.00000 0.00269 0.00266 1.90303 A32 2.35257 0.00030 0.00000 0.00017 0.00019 2.35277 A33 2.03022 -0.00078 0.00000 -0.00288 -0.00286 2.02736 A34 1.74842 0.00038 0.00000 -0.00027 -0.00026 1.74816 A35 1.87312 0.00007 0.00000 0.00095 0.00095 1.87406 A36 1.54197 -0.00005 0.00000 0.00322 0.00322 1.54519 A37 1.87077 -0.00067 0.00000 -0.00348 -0.00349 1.86728 A38 2.09759 0.00060 0.00000 0.00592 0.00593 2.10352 A39 2.20726 -0.00006 0.00000 -0.00414 -0.00413 2.20312 A40 1.88226 -0.00019 0.00000 -0.00102 -0.00103 1.88123 A41 1.74384 0.00026 0.00000 -0.00024 -0.00023 1.74361 A42 1.55015 -0.00005 0.00000 -0.00250 -0.00249 1.54766 A43 1.86742 -0.00035 0.00000 -0.00053 -0.00054 1.86687 A44 2.19789 0.00020 0.00000 0.00299 0.00299 2.20088 A45 2.10387 0.00017 0.00000 -0.00050 -0.00050 2.10337 A46 1.90134 0.00058 0.00000 0.00200 0.00198 1.90332 A47 2.34930 0.00045 0.00000 0.00244 0.00244 2.35174 A48 2.03255 -0.00103 0.00000 -0.00445 -0.00445 2.02810 A49 1.88482 -0.00005 0.00000 -0.00052 -0.00055 1.88426 D1 0.53864 0.00014 0.00000 0.01130 0.01129 0.54994 D2 -2.97464 -0.00008 0.00000 0.00491 0.00490 -2.96975 D3 -1.21167 0.00004 0.00000 0.00936 0.00936 -1.20232 D4 2.69787 0.00009 0.00000 0.01113 0.01112 2.70899 D5 -0.81542 -0.00013 0.00000 0.00474 0.00473 -0.81069 D6 0.94755 -0.00001 0.00000 0.00919 0.00919 0.95674 D7 -1.56996 0.00015 0.00000 0.01135 0.01135 -1.55861 D8 1.19994 -0.00007 0.00000 0.00496 0.00496 1.20489 D9 2.96291 0.00005 0.00000 0.00941 0.00942 2.97233 D10 0.02868 0.00000 0.00000 -0.01533 -0.01533 0.01335 D11 2.19106 0.00007 0.00000 -0.01611 -0.01611 2.17496 D12 -2.06019 0.00003 0.00000 -0.01638 -0.01638 -2.07657 D13 -2.13000 -0.00015 0.00000 -0.01724 -0.01725 -2.14725 D14 0.03238 -0.00008 0.00000 -0.01802 -0.01802 0.01436 D15 2.06431 -0.00013 0.00000 -0.01829 -0.01829 2.04602 D16 2.12309 -0.00008 0.00000 -0.01697 -0.01698 2.10611 D17 -1.99771 0.00000 0.00000 -0.01775 -0.01775 -2.01547 D18 0.03422 -0.00005 0.00000 -0.01802 -0.01802 0.01619 D19 -0.58128 -0.00004 0.00000 -0.00205 -0.00205 -0.58333 D20 2.73128 -0.00011 0.00000 -0.00522 -0.00521 2.72608 D21 2.94698 0.00006 0.00000 0.00283 0.00282 2.94980 D22 -0.02364 -0.00001 0.00000 -0.00033 -0.00034 -0.02397 D23 1.14592 0.00010 0.00000 0.00367 0.00366 1.14958 D24 -1.82470 0.00003 0.00000 0.00050 0.00050 -1.82420 D25 3.05160 -0.00064 0.00000 0.00092 0.00090 3.05250 D26 1.10129 -0.00008 0.00000 0.00453 0.00453 1.10581 D27 -1.13044 -0.00001 0.00000 0.00755 0.00754 -1.12290 D28 0.93896 -0.00067 0.00000 0.00075 0.00074 0.93970 D29 -1.01135 -0.00011 0.00000 0.00435 0.00436 -1.00699 D30 3.04011 -0.00005 0.00000 0.00737 0.00737 3.04748 D31 -1.18676 -0.00035 0.00000 0.00563 0.00563 -1.18113 D32 -3.13706 0.00021 0.00000 0.00924 0.00925 -3.12782 D33 0.91439 0.00028 0.00000 0.01226 0.01226 0.92665 D34 0.00346 -0.00007 0.00000 -0.00221 -0.00221 0.00125 D35 -2.97301 0.00001 0.00000 -0.00098 -0.00097 -2.97398 D36 2.97483 -0.00002 0.00000 0.00095 0.00095 2.97578 D37 -0.00164 0.00005 0.00000 0.00218 0.00218 0.00055 D38 0.59175 0.00001 0.00000 -0.00411 -0.00411 0.58763 D39 -2.95547 0.00004 0.00000 -0.00091 -0.00090 -2.95637 D40 -1.15188 -0.00002 0.00000 -0.00018 -0.00018 -1.15207 D41 -2.71553 -0.00007 0.00000 -0.00545 -0.00545 -2.72098 D42 0.02044 -0.00004 0.00000 -0.00225 -0.00224 0.01820 D43 1.82403 -0.00011 0.00000 -0.00152 -0.00152 1.82250 D44 -0.58325 0.00014 0.00000 0.01319 0.01319 -0.57006 D45 -2.74419 0.00014 0.00000 0.01398 0.01398 -2.73021 D46 1.52190 0.00009 0.00000 0.01444 0.01443 1.53633 D47 2.95128 0.00004 0.00000 0.00785 0.00787 2.95915 D48 0.79034 0.00004 0.00000 0.00865 0.00866 0.79900 D49 -1.22675 -0.00002 0.00000 0.00910 0.00911 -1.21764 D50 1.17988 0.00001 0.00000 0.00689 0.00689 1.18678 D51 -0.98106 0.00001 0.00000 0.00768 0.00769 -0.97337 D52 -2.99815 -0.00004 0.00000 0.00814 0.00814 -2.99001 D53 0.99563 -0.00026 0.00000 0.00653 0.00652 1.00215 D54 -0.95201 0.00007 0.00000 0.00754 0.00754 -0.94448 D55 -3.06078 -0.00011 0.00000 0.00854 0.00854 -3.05224 D56 -1.11506 0.00011 0.00000 0.00730 0.00730 -1.10776 D57 -3.06270 0.00044 0.00000 0.00830 0.00831 -3.05439 D58 1.11172 0.00026 0.00000 0.00931 0.00932 1.12104 D59 3.11465 0.00004 0.00000 0.01164 0.01164 3.12628 D60 1.16700 0.00037 0.00000 0.01264 0.01265 1.17965 D61 -0.94176 0.00019 0.00000 0.01365 0.01365 -0.92811 D62 -1.96300 0.00021 0.00000 0.01297 0.01299 -1.95001 D63 -0.01087 0.00023 0.00000 0.01281 0.01281 0.00194 D64 2.67880 -0.00009 0.00000 0.00804 0.00803 2.68683 D65 1.18429 0.00022 0.00000 0.01533 0.01534 1.19962 D66 3.13642 0.00023 0.00000 0.01516 0.01516 -3.13161 D67 -0.45710 -0.00009 0.00000 0.01039 0.01038 -0.44673 D68 0.01015 -0.00020 0.00000 -0.01388 -0.01389 -0.00375 D69 -3.13595 -0.00020 0.00000 -0.01574 -0.01575 3.13149 D70 0.00987 -0.00005 0.00000 -0.00698 -0.00699 0.00289 D71 1.87232 0.00001 0.00000 -0.00791 -0.00790 1.86442 D72 -1.76894 0.00007 0.00000 -0.00430 -0.00429 -1.77323 D73 -1.85537 -0.00022 0.00000 -0.00562 -0.00562 -1.86099 D74 0.00709 -0.00016 0.00000 -0.00655 -0.00654 0.00055 D75 2.64901 -0.00010 0.00000 -0.00294 -0.00292 2.64609 D76 1.77484 -0.00008 0.00000 -0.00385 -0.00387 1.77097 D77 -2.64590 -0.00002 0.00000 -0.00478 -0.00479 -2.65068 D78 -0.00398 0.00004 0.00000 -0.00117 -0.00117 -0.00515 D79 1.95813 -0.00017 0.00000 -0.00317 -0.00317 1.95496 D80 -1.18476 -0.00030 0.00000 -0.01018 -0.01019 -1.19496 D81 -0.00109 0.00004 0.00000 -0.00180 -0.00179 -0.00287 D82 3.13921 -0.00009 0.00000 -0.00881 -0.00881 3.13040 D83 -2.67538 -0.00004 0.00000 -0.00638 -0.00636 -2.68174 D84 0.46492 -0.00016 0.00000 -0.01339 -0.01339 0.45153 D85 -0.00574 0.00010 0.00000 0.00983 0.00983 0.00409 D86 3.13689 0.00020 0.00000 0.01540 0.01538 -3.13092 Item Value Threshold Converged? Maximum Force 0.002093 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.026406 0.001800 NO RMS Displacement 0.007749 0.001200 NO Predicted change in Energy=-5.778541D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070928 -0.646873 0.425169 2 6 0 -0.247128 -1.192873 0.856850 3 6 0 -1.414045 -0.789943 0.213649 4 6 0 -1.484910 0.519171 -0.269900 5 6 0 -0.382313 1.350329 -0.083217 6 6 0 0.993383 0.776070 -0.111559 7 1 0 1.804984 -0.696353 1.273010 8 1 0 -0.224345 -2.148674 1.405600 9 1 0 -2.311973 -1.426377 0.226804 10 1 0 -2.438614 0.924393 -0.640794 11 1 0 -0.463857 2.429866 -0.291111 12 1 0 1.699324 1.438316 0.456522 13 1 0 1.339755 0.784446 -1.183132 14 1 0 1.470780 -1.323914 -0.380968 15 6 0 -1.803099 -0.232451 3.026102 16 6 0 -0.434271 0.128480 2.563111 17 6 0 -0.500862 1.446053 2.069500 18 6 0 -1.911200 1.899049 2.228508 19 8 0 -2.665717 0.859286 2.805057 20 1 0 0.444148 -0.354654 2.998077 21 1 0 0.316855 2.171150 2.056940 22 8 0 -2.514944 2.930929 1.983267 23 8 0 -2.305712 -1.220598 3.536364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490548 0.000000 3 C 2.498059 1.392033 0.000000 4 C 2.893974 2.394319 1.397362 0.000000 5 C 2.521742 2.714751 2.394444 1.393339 0.000000 6 C 1.522780 2.520599 2.890305 2.496598 1.491012 7 H 1.122551 2.151948 3.390155 3.831641 3.288240 8 H 2.212325 1.102361 2.163858 3.393187 3.805857 9 H 3.477211 2.171421 1.100680 2.171614 3.395556 10 H 3.990243 3.395345 2.172271 1.100599 2.172714 11 H 3.512114 3.806445 3.394821 2.166508 1.102393 12 H 2.178045 3.297286 3.836299 3.392914 2.152272 13 H 2.169695 3.254153 3.465993 2.980452 2.120272 14 H 1.126109 2.121455 2.993478 3.485025 3.267137 15 C 3.898285 2.837095 2.893450 3.395558 3.767186 16 C 2.727195 2.166177 2.706184 3.046709 2.915247 17 C 3.091066 2.915275 3.045942 2.701898 2.158102 18 C 4.315882 3.769690 3.396689 2.885798 2.825360 19 O 4.679198 3.722423 3.316931 3.311396 3.714455 20 H 2.664225 2.401109 3.375707 3.894164 3.617233 21 H 3.342537 3.615928 3.893816 3.374844 2.396425 22 O 5.299699 4.839168 4.264788 3.457501 3.364040 23 O 4.627136 3.379102 3.467127 4.264757 4.838439 6 7 8 9 10 6 C 0.000000 7 H 2.178017 0.000000 8 H 3.512657 2.498998 0.000000 9 H 3.986307 4.310083 2.503889 0.000000 10 H 3.475729 4.929258 4.305166 2.508961 0.000000 11 H 2.211522 4.167416 4.888683 4.307480 2.507666 12 H 1.122336 2.287931 4.179444 4.934546 4.311699 13 H 1.126193 2.905483 4.213209 4.495640 3.819658 14 H 2.170350 1.800323 2.597210 3.832638 4.517273 15 C 4.322308 4.038168 2.964861 3.085528 3.897216 16 C 3.100230 2.712743 2.563071 3.376637 3.862108 17 C 2.727391 3.246726 3.665963 3.863484 3.372343 18 C 3.895330 4.632398 4.461694 3.902038 3.075876 19 O 4.680019 4.975374 4.119053 3.463636 3.453940 20 H 3.354107 2.223621 2.490256 4.052746 4.815357 21 H 2.665769 3.324402 4.402047 4.816880 4.052749 22 O 4.619531 5.685369 5.602045 4.702390 3.304195 23 O 5.308300 4.721803 3.119866 3.315956 4.697584 11 12 13 14 15 11 H 0.000000 12 H 2.494289 0.000000 13 H 2.599255 1.801472 0.000000 14 H 4.223951 2.895433 2.259605 0.000000 15 C 4.459305 4.654157 5.350632 4.849505 0.000000 16 C 3.666584 3.271944 4.196641 3.795559 1.489404 17 C 2.557683 2.728109 3.795419 4.191048 2.329868 18 C 2.953819 4.048221 4.842554 5.351134 2.278406 19 O 4.111102 4.990438 5.652880 5.659304 1.408850 20 H 4.404178 3.354059 4.425174 3.662155 2.250742 21 H 2.487928 2.238214 3.669787 4.414794 3.348250 22 O 3.103355 4.724288 5.430669 6.291207 3.406054 23 O 5.600703 5.709252 6.291523 5.442247 1.220418 16 17 18 19 20 16 C 0.000000 17 C 1.408576 0.000000 18 C 2.329848 1.489812 0.000000 19 O 2.360501 2.360494 1.408124 0.000000 20 H 1.092810 2.235587 3.349489 3.343975 0.000000 21 H 2.234479 1.092970 2.251155 3.343112 2.698449 22 O 3.538240 2.503760 1.220421 2.233781 4.536642 23 O 2.503902 3.538389 3.405631 2.233905 2.932804 21 22 23 21 H 0.000000 22 O 2.932878 0.000000 23 O 4.535472 4.437462 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400437 -0.762939 -0.517593 2 6 0 -1.305533 -1.358929 0.299544 3 6 0 -0.844543 -0.699917 1.435743 4 6 0 -0.841304 0.697441 1.434708 5 6 0 -1.301435 1.355817 0.296195 6 6 0 -2.404165 0.759823 -0.511204 7 1 0 -2.343136 -1.140826 -1.573072 8 1 0 -1.153945 -2.445847 0.195469 9 1 0 -0.348123 -1.255726 2.245768 10 1 0 -0.342247 1.253226 2.243017 11 1 0 -1.152200 2.442832 0.189434 12 1 0 -2.363888 1.146992 -1.563875 13 1 0 -3.376189 1.123495 -0.073910 14 1 0 -3.377187 -1.135967 -0.099342 15 6 0 1.470151 -1.137748 -0.244300 16 6 0 0.278260 -0.706628 -1.026512 17 6 0 0.273482 0.701940 -1.026487 18 6 0 1.463326 1.140648 -0.244601 19 8 0 2.157309 0.004029 0.212888 20 1 0 -0.141466 -1.353918 -1.800514 21 1 0 -0.147378 1.344523 -1.804014 22 8 0 1.940554 2.221966 0.059426 23 8 0 1.954506 -2.215474 0.061197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585326 0.8584809 0.6512032 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 468.6764150145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001603 -0.000663 -0.000949 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514946304114E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 -0.000135813 -0.000138720 0.000039626 2 6 0.000527991 -0.000177349 0.000683851 3 6 -0.000587421 0.000215464 -0.000602083 4 6 0.000306635 0.000086535 -0.000267954 5 6 0.000128940 -0.000351338 -0.000113540 6 6 -0.000234801 0.000142981 -0.000158834 7 1 -0.000026791 -0.000053141 -0.000000599 8 1 0.000211333 -0.000074346 -0.000066796 9 1 -0.000028393 0.000016014 0.000055800 10 1 -0.000014878 0.000005960 0.000088046 11 1 -0.000085085 -0.000036852 -0.000010928 12 1 -0.000006020 0.000028901 0.000000821 13 1 0.000044176 0.000042633 0.000050345 14 1 -0.000109081 0.000036301 -0.000041627 15 6 0.000374184 -0.000088264 -0.000172842 16 6 -0.000334999 0.000156301 -0.000083278 17 6 -0.000160459 -0.000001466 0.000495801 18 6 0.000500268 0.000199661 -0.000100672 19 8 -0.000231203 -0.000260482 -0.000024197 20 1 -0.000032441 0.000032925 0.000023623 21 1 0.000008867 0.000035113 -0.000002251 22 8 -0.000121091 0.000510018 -0.000052394 23 8 0.000006081 -0.000326850 0.000260082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683851 RMS 0.000227477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000698707 RMS 0.000119768 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 20 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04185 -0.00192 0.00674 0.00891 0.01048 Eigenvalues --- 0.01131 0.01214 0.01574 0.01902 0.02168 Eigenvalues --- 0.02401 0.02994 0.03185 0.03309 0.03637 Eigenvalues --- 0.03709 0.03807 0.03956 0.04030 0.04089 Eigenvalues --- 0.04348 0.04526 0.04794 0.05296 0.05505 Eigenvalues --- 0.06141 0.06676 0.06869 0.07056 0.07319 Eigenvalues --- 0.08390 0.09768 0.09925 0.10344 0.10977 Eigenvalues --- 0.12102 0.14499 0.15259 0.17186 0.20648 Eigenvalues --- 0.22895 0.28583 0.29458 0.30486 0.32544 Eigenvalues --- 0.34216 0.36329 0.37737 0.40047 0.40059 Eigenvalues --- 0.40162 0.40495 0.40740 0.41114 0.41284 Eigenvalues --- 0.43115 0.44458 0.45560 0.51778 0.53165 Eigenvalues --- 0.64740 0.94531 0.960191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R7 D75 D83 D44 1 0.58088 0.54211 0.15963 -0.14301 0.14221 D38 D19 D72 D84 D20 1 -0.13291 0.12749 0.12188 -0.12159 0.11905 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05681 -0.03091 0.00016 -0.04185 2 R2 0.00564 -0.00274 -0.00020 -0.00192 3 R3 0.00275 0.00140 0.00003 0.00674 4 R4 0.00294 0.00394 -0.00003 0.00891 5 R5 0.02738 -0.06014 -0.00008 0.01048 6 R6 0.00169 -0.00629 -0.00004 0.01131 7 R7 -0.43523 0.54211 0.00009 0.01214 8 R8 -0.01794 0.07065 0.00005 0.01574 9 R9 0.00161 0.00304 -0.00009 0.01902 10 R10 0.12599 -0.08544 0.00009 0.02168 11 R11 0.00160 0.00337 -0.00009 0.02401 12 R12 -0.06275 -0.02404 0.00006 0.02994 13 R13 0.00170 0.00013 -0.00004 0.03185 14 R14 -0.41508 0.58088 -0.00002 0.03309 15 R15 0.00274 0.00022 -0.00003 0.03637 16 R16 0.00294 0.00265 0.00004 0.03709 17 R17 0.00622 -0.00246 -0.00001 0.03807 18 R18 0.01471 0.00249 -0.00001 0.03956 19 R19 -0.00199 -0.00001 0.00000 0.04030 20 R20 0.08662 -0.09833 0.00002 0.04089 21 R21 0.00119 -0.00863 -0.00014 0.04348 22 R22 -0.01535 -0.00623 0.00005 0.04526 23 R23 0.00120 -0.00777 0.00007 0.04794 24 R24 -0.00400 0.00626 0.00018 0.05296 25 R25 -0.00199 -0.00043 0.00029 0.05505 26 A1 0.04847 0.02511 0.00018 0.06141 27 A2 -0.02418 -0.00456 -0.00015 0.06676 28 A3 -0.00417 -0.00938 -0.00003 0.06869 29 A4 -0.01186 0.00918 0.00004 0.07056 30 A5 -0.01541 -0.01752 0.00021 0.07319 31 A6 0.00472 -0.00545 -0.00012 0.08390 32 A7 0.00960 0.02237 -0.00025 0.09768 33 A8 -0.02917 -0.00087 -0.00002 0.09925 34 A9 -0.00954 -0.02420 -0.00013 0.10344 35 A10 0.02865 0.02499 0.00012 0.10977 36 A11 -0.02646 -0.05810 -0.00001 0.12102 37 A12 0.01208 -0.03954 0.00009 0.14499 38 A13 -0.04867 0.01648 -0.00003 0.15259 39 A14 0.02588 0.01675 -0.00020 0.17186 40 A15 0.02122 -0.03153 0.00024 0.20648 41 A16 0.03742 0.01519 0.00018 0.22895 42 A17 -0.01766 -0.02639 -0.00015 0.28583 43 A18 -0.02106 0.01522 0.00035 0.29458 44 A19 0.00029 0.04165 -0.00025 0.30486 45 A20 -0.02396 -0.00505 0.00008 0.32544 46 A21 -0.00320 -0.06075 0.00089 0.34216 47 A22 0.03299 0.01071 -0.00013 0.36329 48 A23 -0.02505 -0.05013 -0.00010 0.37737 49 A24 0.00474 -0.00892 -0.00001 0.40047 50 A25 -0.03864 0.01380 -0.00001 0.40059 51 A26 0.00750 0.00886 0.00001 0.40162 52 A27 0.01602 -0.02309 -0.00021 0.40495 53 A28 0.01972 0.01016 0.00003 0.40740 54 A29 0.00397 -0.01405 0.00000 0.41114 55 A30 -0.00678 0.00261 -0.00007 0.41284 56 A31 0.01353 -0.00768 0.00033 0.43115 57 A32 -0.00240 0.00167 -0.00010 0.44458 58 A33 -0.01125 0.00594 0.00000 0.45560 59 A34 0.08092 -0.02868 -0.00007 0.51778 60 A35 0.00552 -0.02754 0.00011 0.53165 61 A36 -0.07533 -0.07019 0.00008 0.64740 62 A37 -0.04000 0.01420 0.00022 0.94531 63 A38 0.00043 -0.00348 0.00065 0.96019 64 A39 0.04131 0.05270 0.000001000.00000 65 A40 0.04540 -0.01498 0.000001000.00000 66 A41 -0.08769 -0.02188 0.000001000.00000 67 A42 0.03644 -0.09417 0.000001000.00000 68 A43 0.02062 0.01734 0.000001000.00000 69 A44 -0.03538 0.05078 0.000001000.00000 70 A45 0.01293 -0.00042 0.000001000.00000 71 A46 -0.00916 -0.00901 0.000001000.00000 72 A47 0.00882 0.00552 0.000001000.00000 73 A48 0.00047 0.00362 0.000001000.00000 74 A49 0.01474 -0.01471 0.000001000.00000 75 D1 -0.00950 -0.10418 0.000001000.00000 76 D2 0.02205 0.03171 0.000001000.00000 77 D3 0.02544 -0.02575 0.000001000.00000 78 D4 -0.00824 -0.07730 0.000001000.00000 79 D5 0.02331 0.05859 0.000001000.00000 80 D6 0.02670 0.00113 0.000001000.00000 81 D7 -0.01762 -0.09137 0.000001000.00000 82 D8 0.01392 0.04452 0.000001000.00000 83 D9 0.01731 -0.01293 0.000001000.00000 84 D10 -0.00794 -0.02945 0.000001000.00000 85 D11 -0.00449 0.00077 0.000001000.00000 86 D12 0.00081 -0.00439 0.000001000.00000 87 D13 -0.00242 -0.04878 0.000001000.00000 88 D14 0.00103 -0.01856 0.000001000.00000 89 D15 0.00634 -0.02371 0.000001000.00000 90 D16 0.00748 -0.03733 0.000001000.00000 91 D17 0.01093 -0.00711 0.000001000.00000 92 D18 0.01624 -0.01226 0.000001000.00000 93 D19 0.09405 0.12749 0.000001000.00000 94 D20 0.10273 0.11905 0.000001000.00000 95 D21 0.07402 -0.00765 0.000001000.00000 96 D22 0.08269 -0.01609 0.000001000.00000 97 D23 0.06884 0.06858 0.000001000.00000 98 D24 0.07752 0.06014 0.000001000.00000 99 D25 -0.12100 -0.01778 0.000001000.00000 100 D26 -0.11191 -0.01293 0.000001000.00000 101 D27 -0.12891 -0.03711 0.000001000.00000 102 D28 -0.12468 -0.02658 0.000001000.00000 103 D29 -0.11560 -0.02174 0.000001000.00000 104 D30 -0.13259 -0.04591 0.000001000.00000 105 D31 -0.15076 -0.03000 0.000001000.00000 106 D32 -0.14167 -0.02515 0.000001000.00000 107 D33 -0.15867 -0.04933 0.000001000.00000 108 D34 -0.09562 -0.00231 0.000001000.00000 109 D35 -0.08494 -0.03096 0.000001000.00000 110 D36 -0.10376 0.01088 0.000001000.00000 111 D37 -0.09307 -0.01777 0.000001000.00000 112 D38 0.07542 -0.13291 0.000001000.00000 113 D39 0.10924 0.00311 0.000001000.00000 114 D40 0.10667 -0.04654 0.000001000.00000 115 D41 0.06506 -0.10828 0.000001000.00000 116 D42 0.09888 0.02775 0.000001000.00000 117 D43 0.09631 -0.02190 0.000001000.00000 118 D44 0.00214 0.14221 0.000001000.00000 119 D45 0.00539 0.11264 0.000001000.00000 120 D46 0.00094 0.11204 0.000001000.00000 121 D47 -0.01802 0.01508 0.000001000.00000 122 D48 -0.01477 -0.01449 0.000001000.00000 123 D49 -0.01922 -0.01509 0.000001000.00000 124 D50 -0.01659 0.04923 0.000001000.00000 125 D51 -0.01334 0.01966 0.000001000.00000 126 D52 -0.01779 0.01906 0.000001000.00000 127 D53 -0.10747 0.01115 0.000001000.00000 128 D54 -0.10806 0.00590 0.000001000.00000 129 D55 -0.12137 0.02584 0.000001000.00000 130 D56 -0.10249 -0.01149 0.000001000.00000 131 D57 -0.10308 -0.01673 0.000001000.00000 132 D58 -0.11639 0.00321 0.000001000.00000 133 D59 -0.13197 -0.01064 0.000001000.00000 134 D60 -0.13255 -0.01589 0.000001000.00000 135 D61 -0.14586 0.00405 0.000001000.00000 136 D62 0.07860 -0.00355 0.000001000.00000 137 D63 0.10446 -0.04065 0.000001000.00000 138 D64 0.11863 0.09756 0.000001000.00000 139 D65 0.09886 0.00819 0.000001000.00000 140 D66 0.12472 -0.02891 0.000001000.00000 141 D67 0.13889 0.10931 0.000001000.00000 142 D68 -0.09077 0.04141 0.000001000.00000 143 D69 -0.10677 0.03212 0.000001000.00000 144 D70 0.07360 0.00907 0.000001000.00000 145 D71 0.00220 -0.01445 0.000001000.00000 146 D72 0.00535 0.12188 0.000001000.00000 147 D73 -0.00307 0.04682 0.000001000.00000 148 D74 -0.07447 0.02329 0.000001000.00000 149 D75 -0.07132 0.15963 0.000001000.00000 150 D76 -0.00245 -0.08163 0.000001000.00000 151 D77 -0.07385 -0.10516 0.000001000.00000 152 D78 -0.07070 0.03117 0.000001000.00000 153 D79 0.04241 -0.01844 0.000001000.00000 154 D80 0.06385 0.00298 0.000001000.00000 155 D81 0.02154 0.00125 0.000001000.00000 156 D82 0.04298 0.02267 0.000001000.00000 157 D83 0.03531 -0.14301 0.000001000.00000 158 D84 0.05675 -0.12159 0.000001000.00000 159 D85 0.04414 -0.02686 0.000001000.00000 160 D86 0.02711 -0.04383 0.000001000.00000 RFO step: Lambda0=6.113142160D-07 Lambda=-1.94466146D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07284439 RMS(Int)= 0.00250599 Iteration 2 RMS(Cart)= 0.00331894 RMS(Int)= 0.00064552 Iteration 3 RMS(Cart)= 0.00000517 RMS(Int)= 0.00064551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81673 -0.00025 0.00000 -0.00088 -0.00112 2.81561 R2 2.87764 0.00008 0.00000 0.00524 0.00483 2.88246 R3 2.12131 -0.00002 0.00000 -0.00202 -0.00202 2.11930 R4 2.12804 -0.00003 0.00000 0.00063 0.00063 2.12866 R5 2.63056 0.00070 0.00000 0.02107 0.02130 2.65186 R6 2.08316 0.00004 0.00000 0.00013 0.00013 2.08329 R7 4.09348 0.00008 0.00000 -0.02989 -0.02999 4.06349 R8 2.64063 -0.00002 0.00000 -0.00509 -0.00443 2.63621 R9 2.07998 0.00001 0.00000 -0.00142 -0.00142 2.07856 R10 2.63303 -0.00014 0.00000 -0.00277 -0.00238 2.63065 R11 2.07983 -0.00001 0.00000 0.00001 0.00001 2.07984 R12 2.81760 -0.00024 0.00000 -0.00683 -0.00692 2.81068 R13 2.08322 -0.00003 0.00000 0.00104 0.00104 2.08426 R14 4.07822 0.00035 0.00000 0.02463 0.02458 4.10280 R15 2.12091 0.00001 0.00000 0.00160 0.00160 2.12251 R16 2.12820 -0.00003 0.00000 -0.00142 -0.00142 2.12678 R17 2.81457 -0.00026 0.00000 -0.01108 -0.01120 2.80336 R18 2.66234 0.00028 0.00000 0.00597 0.00624 2.66858 R19 2.30626 0.00037 0.00000 0.00414 0.00414 2.31040 R20 2.66182 0.00003 0.00000 -0.00127 -0.00187 2.65995 R21 2.06511 -0.00003 0.00000 0.00121 0.00121 2.06632 R22 2.81534 -0.00016 0.00000 -0.00435 -0.00444 2.81089 R23 2.06541 0.00003 0.00000 0.00127 0.00127 2.06669 R24 2.66097 0.00053 0.00000 0.01811 0.01841 2.67938 R25 2.30626 0.00050 0.00000 0.00398 0.00398 2.31025 A1 1.98159 0.00008 0.00000 0.00113 -0.00204 1.97955 A2 1.92129 -0.00008 0.00000 0.00177 0.00285 1.92414 A3 1.87661 -0.00002 0.00000 -0.00733 -0.00656 1.87006 A4 1.91846 0.00001 0.00000 0.00749 0.00809 1.92654 A5 1.90453 -0.00003 0.00000 -0.00848 -0.00725 1.89728 A6 1.85666 0.00004 0.00000 0.00522 0.00477 1.86143 A7 2.09604 -0.00014 0.00000 -0.02021 -0.02121 2.07483 A8 2.03030 -0.00006 0.00000 -0.00570 -0.00541 2.02488 A9 1.65196 0.00002 0.00000 0.00969 0.00944 1.66139 A10 2.09244 0.00016 0.00000 0.01155 0.01148 2.10392 A11 1.68602 0.00003 0.00000 0.02381 0.02355 1.70957 A12 1.70982 0.00004 0.00000 0.00330 0.00384 1.71366 A13 2.06415 -0.00015 0.00000 -0.00821 -0.00909 2.05505 A14 2.10712 0.00007 0.00000 -0.00033 0.00009 2.10721 A15 2.09956 0.00008 0.00000 0.00844 0.00888 2.10844 A16 2.06276 0.00010 0.00000 0.00230 0.00153 2.06429 A17 2.10075 -0.00006 0.00000 -0.00160 -0.00129 2.09946 A18 2.10742 -0.00004 0.00000 -0.00314 -0.00280 2.10462 A19 2.09190 0.00004 0.00000 0.01965 0.01909 2.11099 A20 2.09480 -0.00007 0.00000 -0.01177 -0.01153 2.08327 A21 1.68770 0.00009 0.00000 -0.00147 -0.00165 1.68605 A22 2.02843 0.00001 0.00000 -0.00356 -0.00322 2.02521 A23 1.65763 0.00000 0.00000 -0.00903 -0.00968 1.64795 A24 1.71188 -0.00003 0.00000 -0.00021 0.00044 1.71232 A25 1.98251 0.00001 0.00000 -0.00495 -0.00767 1.97484 A26 1.91871 -0.00001 0.00000 0.00292 0.00338 1.92210 A27 1.90356 0.00003 0.00000 0.00158 0.00270 1.90626 A28 1.92140 0.00000 0.00000 -0.00503 -0.00425 1.91715 A29 1.87444 -0.00001 0.00000 0.01101 0.01190 1.88633 A30 1.85852 -0.00002 0.00000 -0.00535 -0.00575 1.85277 A31 1.90303 -0.00011 0.00000 -0.00707 -0.00766 1.89538 A32 2.35277 -0.00012 0.00000 -0.00532 -0.00514 2.34762 A33 2.02736 0.00023 0.00000 0.01224 0.01244 2.03980 A34 1.74816 -0.00008 0.00000 -0.04104 -0.03987 1.70829 A35 1.87406 0.00008 0.00000 0.02710 0.02526 1.89932 A36 1.54519 0.00000 0.00000 0.01421 0.01504 1.56023 A37 1.86728 0.00016 0.00000 0.01049 0.01050 1.87778 A38 2.10352 -0.00008 0.00000 0.00471 0.00476 2.10827 A39 2.20312 -0.00008 0.00000 -0.01754 -0.01746 2.18567 A40 1.88123 -0.00009 0.00000 -0.02883 -0.03085 1.85038 A41 1.74361 -0.00002 0.00000 0.04914 0.05024 1.79385 A42 1.54766 0.00008 0.00000 -0.00006 0.00067 1.54833 A43 1.86687 0.00014 0.00000 0.00067 0.00091 1.86778 A44 2.20088 -0.00004 0.00000 0.00006 0.00016 2.20105 A45 2.10337 -0.00009 0.00000 -0.00935 -0.00971 2.09366 A46 1.90332 -0.00021 0.00000 -0.00728 -0.00775 1.89557 A47 2.35174 -0.00004 0.00000 -0.00197 -0.00176 2.34998 A48 2.02810 0.00025 0.00000 0.00919 0.00941 2.03751 A49 1.88426 0.00003 0.00000 0.00305 0.00292 1.88718 D1 0.54994 0.00004 0.00000 0.11623 0.11626 0.66620 D2 -2.96975 -0.00001 0.00000 0.07856 0.07922 -2.89053 D3 -1.20232 0.00003 0.00000 0.08631 0.08744 -1.11487 D4 2.70899 0.00005 0.00000 0.12824 0.12760 2.83659 D5 -0.81069 0.00000 0.00000 0.09057 0.09056 -0.72013 D6 0.95674 0.00004 0.00000 0.09832 0.09878 1.05552 D7 -1.55861 0.00005 0.00000 0.13129 0.13110 -1.42751 D8 1.20489 -0.00001 0.00000 0.09362 0.09406 1.29895 D9 2.97233 0.00003 0.00000 0.10136 0.10228 3.07461 D10 0.01335 -0.00004 0.00000 -0.14151 -0.14130 -0.12796 D11 2.17496 -0.00004 0.00000 -0.14948 -0.14984 2.02511 D12 -2.07657 -0.00005 0.00000 -0.15337 -0.15330 -2.22987 D13 -2.14725 0.00000 0.00000 -0.15039 -0.14980 -2.29705 D14 0.01436 0.00000 0.00000 -0.15836 -0.15834 -0.14398 D15 2.04602 -0.00001 0.00000 -0.16225 -0.16179 1.88423 D16 2.10611 -0.00004 0.00000 -0.15603 -0.15592 1.95020 D17 -2.01547 -0.00004 0.00000 -0.16400 -0.16446 -2.17992 D18 0.01619 -0.00005 0.00000 -0.16790 -0.16791 -0.15172 D19 -0.58333 -0.00003 0.00000 -0.02849 -0.02797 -0.61130 D20 2.72608 0.00000 0.00000 -0.02859 -0.02803 2.69804 D21 2.94980 0.00008 0.00000 0.01456 0.01486 2.96466 D22 -0.02397 0.00011 0.00000 0.01447 0.01480 -0.00918 D23 1.14958 -0.00002 0.00000 -0.00696 -0.00772 1.14187 D24 -1.82420 0.00001 0.00000 -0.00705 -0.00778 -1.83198 D25 3.05250 0.00008 0.00000 0.07565 0.07497 3.12747 D26 1.10581 -0.00008 0.00000 0.07231 0.07242 1.17824 D27 -1.12290 -0.00001 0.00000 0.08004 0.07947 -1.04343 D28 0.93970 0.00021 0.00000 0.09056 0.09067 1.03036 D29 -1.00699 0.00005 0.00000 0.08722 0.08812 -0.91887 D30 3.04748 0.00012 0.00000 0.09496 0.09517 -3.14053 D31 -1.18113 0.00003 0.00000 0.07230 0.07201 -1.10912 D32 -3.12782 -0.00013 0.00000 0.06896 0.06946 -3.05835 D33 0.92665 -0.00006 0.00000 0.07669 0.07651 1.00317 D34 0.00125 0.00000 0.00000 -0.02278 -0.02270 -0.02145 D35 -2.97398 0.00006 0.00000 -0.00614 -0.00604 -2.98003 D36 2.97578 -0.00003 0.00000 -0.02355 -0.02351 2.95227 D37 0.00055 0.00003 0.00000 -0.00691 -0.00686 -0.00631 D38 0.58763 0.00007 0.00000 -0.00454 -0.00498 0.58265 D39 -2.95637 0.00001 0.00000 0.00687 0.00676 -2.94961 D40 -1.15207 0.00001 0.00000 0.00267 0.00333 -1.14873 D41 -2.72098 0.00002 0.00000 -0.02109 -0.02153 -2.74251 D42 0.01820 -0.00004 0.00000 -0.00968 -0.00980 0.00841 D43 1.82250 -0.00004 0.00000 -0.01387 -0.01322 1.80929 D44 -0.57006 -0.00009 0.00000 0.09308 0.09290 -0.47716 D45 -2.73021 -0.00008 0.00000 0.09674 0.09726 -2.63295 D46 1.53633 -0.00006 0.00000 0.09961 0.09973 1.63606 D47 2.95915 -0.00002 0.00000 0.08419 0.08362 3.04277 D48 0.79900 -0.00001 0.00000 0.08786 0.08798 0.88698 D49 -1.21764 0.00002 0.00000 0.09072 0.09045 -1.12719 D50 1.18678 0.00001 0.00000 0.08980 0.08872 1.27549 D51 -0.97337 0.00002 0.00000 0.09347 0.09307 -0.88030 D52 -2.99001 0.00005 0.00000 0.09633 0.09554 -2.89447 D53 1.00215 0.00007 0.00000 0.08489 0.08407 1.08623 D54 -0.94448 -0.00005 0.00000 0.07289 0.07301 -0.87147 D55 -3.05224 0.00004 0.00000 0.07863 0.07818 -2.97406 D56 -1.10776 0.00002 0.00000 0.06678 0.06668 -1.04108 D57 -3.05439 -0.00010 0.00000 0.05477 0.05561 -2.99878 D58 1.12104 -0.00002 0.00000 0.06052 0.06078 1.18182 D59 3.12628 0.00001 0.00000 0.07232 0.07186 -3.08505 D60 1.17965 -0.00010 0.00000 0.06031 0.06079 1.24045 D61 -0.92811 -0.00002 0.00000 0.06605 0.06596 -0.86215 D62 -1.95001 -0.00008 0.00000 0.02368 0.02515 -1.92486 D63 0.00194 0.00002 0.00000 0.04013 0.03981 0.04175 D64 2.68683 0.00000 0.00000 0.03065 0.03059 2.71742 D65 1.19962 -0.00002 0.00000 0.04774 0.04899 1.24861 D66 -3.13161 0.00008 0.00000 0.06419 0.06365 -3.06796 D67 -0.44673 0.00006 0.00000 0.05471 0.05443 -0.39229 D68 -0.00375 -0.00005 0.00000 -0.04114 -0.04059 -0.04433 D69 3.13149 -0.00010 0.00000 -0.06023 -0.05972 3.07177 D70 0.00289 0.00001 0.00000 -0.09713 -0.09685 -0.09397 D71 1.86442 0.00001 0.00000 -0.05331 -0.05283 1.81159 D72 -1.77323 0.00000 0.00000 -0.07368 -0.07305 -1.84627 D73 -1.86099 0.00001 0.00000 -0.06650 -0.06677 -1.92775 D74 0.00055 0.00001 0.00000 -0.02268 -0.02274 -0.02220 D75 2.64609 0.00000 0.00000 -0.04305 -0.04296 2.60312 D76 1.77097 0.00003 0.00000 -0.06454 -0.06508 1.70589 D77 -2.65068 0.00003 0.00000 -0.02073 -0.02106 -2.67174 D78 -0.00515 0.00002 0.00000 -0.04109 -0.04128 -0.04642 D79 1.95496 -0.00010 0.00000 -0.01331 -0.01460 1.94035 D80 -1.19496 -0.00008 0.00000 -0.02313 -0.02414 -1.21910 D81 -0.00287 -0.00004 0.00000 -0.00174 -0.00157 -0.00444 D82 3.13040 -0.00002 0.00000 -0.01156 -0.01110 3.11930 D83 -2.68174 -0.00004 0.00000 0.01426 0.01405 -2.66770 D84 0.45153 -0.00003 0.00000 0.00444 0.00451 0.45604 D85 0.00409 0.00005 0.00000 0.02695 0.02654 0.03063 D86 -3.13092 0.00004 0.00000 0.03477 0.03418 -3.09674 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.290464 0.001800 NO RMS Displacement 0.072927 0.001200 NO Predicted change in Energy=-6.977962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040378 -0.691746 0.404894 2 6 0 -0.285044 -1.180090 0.878963 3 6 0 -1.442095 -0.764128 0.202593 4 6 0 -1.461758 0.531363 -0.314511 5 6 0 -0.348268 1.340865 -0.107806 6 6 0 1.020569 0.761081 -0.059374 7 1 0 1.815238 -0.836344 1.202647 8 1 0 -0.277332 -2.124707 1.447288 9 1 0 -2.355272 -1.376982 0.221571 10 1 0 -2.394814 0.954448 -0.716669 11 1 0 -0.410361 2.416512 -0.343617 12 1 0 1.676749 1.387467 0.602904 13 1 0 1.464191 0.826257 -1.091642 14 1 0 1.343936 -1.343908 -0.461943 15 6 0 -1.734734 -0.248554 3.053728 16 6 0 -0.408790 0.176973 2.542360 17 6 0 -0.543908 1.488483 2.049427 18 6 0 -1.969599 1.874711 2.224854 19 8 0 -2.663755 0.787468 2.813408 20 1 0 0.511557 -0.253161 2.946810 21 1 0 0.233430 2.257739 2.042561 22 8 0 -2.621147 2.883042 1.993918 23 8 0 -2.152005 -1.241962 3.631485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489955 0.000000 3 C 2.491754 1.403306 0.000000 4 C 2.876495 2.395435 1.395020 0.000000 5 C 2.514499 2.707937 2.392446 1.392078 0.000000 6 C 1.525334 2.520565 2.908540 2.505955 1.487349 7 H 1.121484 2.152700 3.408158 3.861489 3.337406 8 H 2.208240 1.102431 2.181081 3.400222 3.799149 9 H 3.468948 2.181003 1.099928 2.174289 3.394590 10 H 3.970945 3.399033 2.169382 1.100602 2.169881 11 H 3.510865 3.800783 3.388110 2.158719 1.102941 12 H 2.183415 3.243022 3.810092 3.380058 2.146619 13 H 2.173377 3.311878 3.556806 3.041722 2.125502 14 H 1.126441 2.116233 2.922280 3.377913 3.193269 15 C 3.861864 2.774701 2.912117 3.468115 3.800505 16 C 2.724614 2.150308 2.725417 3.065297 2.895114 17 C 3.157191 2.925454 3.048244 2.710485 2.171110 18 C 4.354184 3.739112 3.366196 2.917338 2.890503 19 O 4.659358 3.643025 3.273570 3.360694 3.768451 20 H 2.633125 2.402033 3.407136 3.891744 3.551182 21 H 3.468801 3.666258 3.914658 3.377844 2.408965 22 O 5.358253 4.817629 4.230941 3.493340 3.458545 23 O 4.572192 3.326522 3.534062 4.380868 4.889453 6 7 8 9 10 6 C 0.000000 7 H 2.185398 0.000000 8 H 3.504619 2.469530 0.000000 9 H 4.005814 4.318328 2.525730 0.000000 10 H 3.483428 4.961376 4.318291 2.513448 0.000000 11 H 2.206536 4.233827 4.883411 4.300315 2.492961 12 H 1.123184 2.307424 4.106918 4.903548 4.301907 13 H 1.125444 2.855037 4.264652 4.600770 3.879298 14 H 2.167396 1.802944 2.623609 3.761971 4.396086 15 C 4.278138 4.046517 2.867860 3.111195 4.012333 16 C 3.025437 2.787103 2.552292 3.404354 3.894872 17 C 2.724655 3.418688 3.672707 3.851362 3.370806 18 C 3.924153 4.766521 4.411771 3.838671 3.111310 19 O 4.672025 5.029185 4.005254 3.390815 3.544243 20 H 3.213242 2.254283 2.524598 4.112008 4.829741 21 H 2.697722 3.575041 4.452084 4.819604 4.027355 22 O 4.688371 5.843069 5.556062 4.621656 3.334364 23 O 5.263064 4.669346 3.010706 3.418634 4.877460 11 12 13 14 15 11 H 0.000000 12 H 2.512143 0.000000 13 H 2.569512 1.797672 0.000000 14 H 4.151182 2.950435 2.262873 0.000000 15 C 4.516469 4.507917 5.345319 4.799787 0.000000 16 C 3.652998 3.094553 4.139517 3.796178 1.483474 17 C 2.570162 2.652160 3.786465 4.230056 2.333235 18 C 3.053165 4.020446 4.887670 5.343959 2.291386 19 O 4.206944 4.907780 5.682505 5.597524 1.412153 20 H 4.336357 3.089211 4.287394 3.674532 2.248839 21 H 2.476595 2.216564 3.658844 4.525221 3.343297 22 O 3.251045 4.758527 5.517339 6.294461 3.422838 23 O 5.676195 5.544867 6.297803 5.384064 1.222611 16 17 18 19 20 16 C 0.000000 17 C 1.407586 0.000000 18 C 2.327928 1.487461 0.000000 19 O 2.351816 2.359839 1.417867 0.000000 20 H 1.093451 2.225450 3.347417 3.344146 0.000000 21 H 2.234241 1.093644 2.243497 3.339099 2.683214 22 O 3.538096 2.502558 1.222529 2.250513 4.534050 23 O 2.497672 3.541781 3.424257 2.247159 2.922511 21 22 23 21 H 0.000000 22 O 2.922667 0.000000 23 O 4.523592 4.462889 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.395805 -0.818872 -0.448008 2 6 0 -1.258348 -1.331727 0.366324 3 6 0 -0.836632 -0.593087 1.482494 4 6 0 -0.900996 0.798159 1.402663 5 6 0 -1.352904 1.370428 0.216844 6 6 0 -2.389698 0.697752 -0.610667 7 1 0 -2.411316 -1.319283 -1.451539 8 1 0 -1.074785 -2.417358 0.310985 9 1 0 -0.324891 -1.086055 2.322105 10 1 0 -0.443125 1.420926 2.186142 11 1 0 -1.241118 2.456951 0.063711 12 1 0 -2.250700 0.970007 -1.691454 13 1 0 -3.394706 1.106520 -0.311512 14 1 0 -3.344392 -1.121922 0.078502 15 6 0 1.444946 -1.161613 -0.235530 16 6 0 0.267846 -0.692777 -1.007102 17 6 0 0.303355 0.714259 -1.024111 18 6 0 1.492271 1.129282 -0.232419 19 8 0 2.143797 -0.034298 0.249182 20 1 0 -0.181185 -1.321801 -1.780624 21 1 0 -0.072520 1.358867 -1.823645 22 8 0 2.000008 2.203304 0.056125 23 8 0 1.918010 -2.258716 0.023993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2500755 0.8559165 0.6490362 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 468.1835244378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.014658 0.002855 0.002188 Ang= 1.73 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) = -0.507194844775E-01 A.U. after 15 cycles NFock= 14 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 0.000739393 0.001366791 -0.001650437 2 6 -0.005795081 0.002969714 -0.003416186 3 6 0.007094428 -0.003165071 0.004787095 4 6 -0.001936058 -0.001668310 0.001380868 5 6 -0.000937975 0.004950284 0.001207251 6 6 0.001368977 -0.002398462 0.001399072 7 1 0.000130196 0.000775252 0.000009243 8 1 -0.001316794 0.000409835 -0.000128226 9 1 0.000095568 0.000049621 -0.000095197 10 1 -0.000015742 -0.000046198 -0.000579508 11 1 0.000337857 0.000215230 0.000196404 12 1 0.000161896 -0.000450237 0.000024374 13 1 -0.000398953 -0.000429187 -0.000273243 14 1 0.000521851 -0.000321606 0.000231107 15 6 -0.004449003 0.001732312 0.002037519 16 6 0.004841560 -0.003777303 -0.000686184 17 6 0.000729815 0.001984964 -0.003169946 18 6 -0.004667254 -0.002420729 0.001364190 19 8 0.001792819 0.003358170 -0.000794346 20 1 -0.000030346 -0.000417525 0.000521211 21 1 0.000089950 -0.000434058 -0.000714270 22 8 0.001864276 -0.006638315 0.001730143 23 8 -0.000221378 0.004354828 -0.003380936 ------------------------------------------------------------------- Cartesian Forces: Max 0.007094428 RMS 0.002401448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007737311 RMS 0.001400045 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 18 19 24 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 --- -0.05041 0.00117 0.00593 0.00887 0.00986 Eigenvalues --- 0.01139 0.01203 0.01475 0.01894 0.02188 Eigenvalues --- 0.02484 0.03018 0.03149 0.03328 0.03646 Eigenvalues --- 0.03720 0.03789 0.03954 0.04041 0.04077 Eigenvalues --- 0.04373 0.04535 0.04811 0.05377 0.05476 Eigenvalues --- 0.06233 0.06747 0.06903 0.07062 0.07449 Eigenvalues --- 0.08400 0.09743 0.09880 0.10362 0.10992 Eigenvalues --- 0.12156 0.14631 0.15252 0.17434 0.20740 Eigenvalues --- 0.22965 0.28846 0.29498 0.30628 0.32519 Eigenvalues --- 0.34366 0.36400 0.37896 0.40048 0.40065 Eigenvalues --- 0.40164 0.40507 0.40745 0.41116 0.41285 Eigenvalues --- 0.43204 0.44523 0.45679 0.51870 0.53309 Eigenvalues --- 0.64943 0.94538 0.961161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D44 D38 1 0.55883 0.55270 0.14924 0.13993 -0.13801 D19 D77 D72 D20 D83 1 0.12672 -0.12120 0.11898 0.11506 -0.11005 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05528 -0.02589 -0.00199 -0.05041 2 R2 0.00516 -0.00171 0.00079 0.00117 3 R3 0.00412 0.00202 -0.00011 0.00593 4 R4 0.00451 0.00289 0.00005 0.00887 5 R5 0.02703 -0.05585 -0.00028 0.00986 6 R6 0.00259 -0.00547 0.00015 0.01139 7 R7 -0.42998 0.55883 -0.00033 0.01203 8 R8 -0.01845 0.07407 0.00017 0.01475 9 R9 0.00239 0.00268 0.00012 0.01894 10 R10 0.12243 -0.08619 -0.00064 0.02188 11 R11 0.00245 0.00228 0.00084 0.02484 12 R12 -0.06162 -0.02759 -0.00047 0.03018 13 R13 0.00263 0.00070 0.00013 0.03149 14 R14 -0.40908 0.55270 0.00039 0.03328 15 R15 0.00425 -0.00089 0.00022 0.03646 16 R16 0.00443 0.00346 -0.00035 0.03720 17 R17 0.00380 -0.00560 0.00002 0.03789 18 R18 0.01323 0.00307 0.00012 0.03954 19 R19 -0.00286 0.00256 0.00044 0.04041 20 R20 0.08656 -0.10290 0.00056 0.04077 21 R21 0.00187 -0.00787 0.00086 0.04373 22 R22 -0.01576 -0.00505 -0.00035 0.04535 23 R23 0.00189 -0.00602 -0.00032 0.04811 24 R24 -0.00383 0.01706 0.00011 0.05377 25 R25 -0.00287 0.00191 -0.00244 0.05476 26 A1 0.04667 0.02564 -0.00151 0.06233 27 A2 -0.02480 -0.00518 0.00149 0.06747 28 A3 -0.00223 -0.00797 0.00063 0.06903 29 A4 -0.01051 0.00455 -0.00034 0.07062 30 A5 -0.01482 -0.01451 -0.00216 0.07449 31 A6 0.00363 -0.00500 0.00041 0.08400 32 A7 0.01232 0.02884 -0.00011 0.09743 33 A8 -0.02819 0.00817 0.00004 0.09880 34 A9 -0.01457 -0.02505 0.00115 0.10362 35 A10 0.02940 0.02296 -0.00037 0.10992 36 A11 -0.02699 -0.06511 -0.00065 0.12156 37 A12 0.00880 -0.05134 -0.00130 0.14631 38 A13 -0.04646 0.01289 0.00092 0.15252 39 A14 0.02451 0.01622 0.00173 0.17434 40 A15 0.02016 -0.02696 -0.00373 0.20740 41 A16 0.03710 0.01538 -0.00432 0.22965 42 A17 -0.01743 -0.02521 0.00075 0.28846 43 A18 -0.02138 0.01702 -0.00473 0.29498 44 A19 0.00192 0.04487 0.00316 0.30628 45 A20 -0.02266 -0.00174 -0.00045 0.32519 46 A21 -0.00521 -0.05850 -0.00979 0.34366 47 A22 0.03270 0.00358 0.00060 0.36400 48 A23 -0.02725 -0.04986 0.00187 0.37896 49 A24 0.00150 -0.01352 -0.00006 0.40048 50 A25 -0.03614 0.01021 0.00025 0.40065 51 A26 0.00580 0.01280 -0.00001 0.40164 52 A27 0.01703 -0.02451 0.00259 0.40507 53 A28 0.02068 0.01446 -0.00004 0.40745 54 A29 0.00198 -0.01758 -0.00005 0.41116 55 A30 -0.00765 0.00322 0.00077 0.41285 56 A31 0.01023 -0.01009 -0.00402 0.43204 57 A32 0.00099 0.00040 0.00140 0.44523 58 A33 -0.01175 0.00960 -0.00107 0.45679 59 A34 0.07309 -0.02186 -0.00018 0.51870 60 A35 0.00995 -0.03289 -0.00065 0.53309 61 A36 -0.08004 -0.08852 -0.00131 0.64943 62 A37 -0.03875 0.01920 -0.00275 0.94538 63 A38 0.00064 0.00187 -0.00898 0.96116 64 A39 0.04288 0.05187 0.000001000.00000 65 A40 0.04600 -0.00687 0.000001000.00000 66 A41 -0.08794 -0.02777 0.000001000.00000 67 A42 0.02834 -0.08473 0.000001000.00000 68 A43 0.01838 0.02092 0.000001000.00000 69 A44 -0.03093 0.04466 0.000001000.00000 70 A45 0.01459 -0.00195 0.000001000.00000 71 A46 -0.00985 -0.01633 0.000001000.00000 72 A47 0.01134 0.00386 0.000001000.00000 73 A48 -0.00122 0.01287 0.000001000.00000 74 A49 0.01512 -0.01007 0.000001000.00000 75 D1 -0.01364 -0.10902 0.000001000.00000 76 D2 0.02669 0.04450 0.000001000.00000 77 D3 0.02362 -0.02487 0.000001000.00000 78 D4 -0.01209 -0.08800 0.000001000.00000 79 D5 0.02823 0.06552 0.000001000.00000 80 D6 0.02516 -0.00385 0.000001000.00000 81 D7 -0.02193 -0.10107 0.000001000.00000 82 D8 0.01840 0.05245 0.000001000.00000 83 D9 0.01532 -0.01692 0.000001000.00000 84 D10 -0.00782 -0.02381 0.000001000.00000 85 D11 -0.00252 0.01204 0.000001000.00000 86 D12 0.00142 0.00899 0.000001000.00000 87 D13 -0.00168 -0.03961 0.000001000.00000 88 D14 0.00363 -0.00376 0.000001000.00000 89 D15 0.00757 -0.00680 0.000001000.00000 90 D16 0.00856 -0.02765 0.000001000.00000 91 D17 0.01387 0.00820 0.000001000.00000 92 D18 0.01781 0.00516 0.000001000.00000 93 D19 0.09860 0.12672 0.000001000.00000 94 D20 0.10884 0.11506 0.000001000.00000 95 D21 0.07058 -0.03043 0.000001000.00000 96 D22 0.08082 -0.04210 0.000001000.00000 97 D23 0.06875 0.06631 0.000001000.00000 98 D24 0.07899 0.05464 0.000001000.00000 99 D25 -0.12615 -0.01464 0.000001000.00000 100 D26 -0.11742 -0.01707 0.000001000.00000 101 D27 -0.13273 -0.02802 0.000001000.00000 102 D28 -0.13065 -0.02675 0.000001000.00000 103 D29 -0.12191 -0.02919 0.000001000.00000 104 D30 -0.13723 -0.04014 0.000001000.00000 105 D31 -0.15655 -0.02053 0.000001000.00000 106 D32 -0.14782 -0.02297 0.000001000.00000 107 D33 -0.16313 -0.03392 0.000001000.00000 108 D34 -0.09212 0.00169 0.000001000.00000 109 D35 -0.07955 -0.04413 0.000001000.00000 110 D36 -0.10193 0.01772 0.000001000.00000 111 D37 -0.08936 -0.02810 0.000001000.00000 112 D38 0.06557 -0.13801 0.000001000.00000 113 D39 0.10780 -0.00018 0.000001000.00000 114 D40 0.10073 -0.05188 0.000001000.00000 115 D41 0.05342 -0.09664 0.000001000.00000 116 D42 0.09564 0.04119 0.000001000.00000 117 D43 0.08857 -0.01052 0.000001000.00000 118 D44 0.00745 0.13993 0.000001000.00000 119 D45 0.01023 0.10509 0.000001000.00000 120 D46 0.00722 0.10330 0.000001000.00000 121 D47 -0.02189 0.00799 0.000001000.00000 122 D48 -0.01911 -0.02685 0.000001000.00000 123 D49 -0.02212 -0.02864 0.000001000.00000 124 D50 -0.01535 0.04819 0.000001000.00000 125 D51 -0.01257 0.01335 0.000001000.00000 126 D52 -0.01558 0.01156 0.000001000.00000 127 D53 -0.11079 0.01250 0.000001000.00000 128 D54 -0.11229 0.00311 0.000001000.00000 129 D55 -0.12497 0.02927 0.000001000.00000 130 D56 -0.10687 -0.01453 0.000001000.00000 131 D57 -0.10837 -0.02392 0.000001000.00000 132 D58 -0.12105 0.00225 0.000001000.00000 133 D59 -0.13511 -0.00608 0.000001000.00000 134 D60 -0.13661 -0.01547 0.000001000.00000 135 D61 -0.14929 0.01070 0.000001000.00000 136 D62 0.07379 -0.02515 0.000001000.00000 137 D63 0.10299 -0.06423 0.000001000.00000 138 D64 0.12358 0.09207 0.000001000.00000 139 D65 0.09561 -0.02134 0.000001000.00000 140 D66 0.12481 -0.06042 0.000001000.00000 141 D67 0.14540 0.09588 0.000001000.00000 142 D68 -0.09395 0.07707 0.000001000.00000 143 D69 -0.11121 0.07391 0.000001000.00000 144 D70 0.07122 0.02164 0.000001000.00000 145 D71 -0.00054 -0.00388 0.000001000.00000 146 D72 0.01075 0.11898 0.000001000.00000 147 D73 0.00092 0.05190 0.000001000.00000 148 D74 -0.07083 0.02638 0.000001000.00000 149 D75 -0.05954 0.14924 0.000001000.00000 150 D76 -0.00500 -0.09568 0.000001000.00000 151 D77 -0.07676 -0.12120 0.000001000.00000 152 D78 -0.06546 0.00167 0.000001000.00000 153 D79 0.03668 0.00806 0.000001000.00000 154 D80 0.05718 0.03727 0.000001000.00000 155 D81 0.01581 0.01965 0.000001000.00000 156 D82 0.03631 0.04886 0.000001000.00000 157 D83 0.02155 -0.11005 0.000001000.00000 158 D84 0.04205 -0.08084 0.000001000.00000 159 D85 0.04923 -0.06023 0.000001000.00000 160 D86 0.03273 -0.08346 0.000001000.00000 RFO step: Lambda0=7.817649454D-05 Lambda=-1.36319477D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03463018 RMS(Int)= 0.00054215 Iteration 2 RMS(Cart)= 0.00072123 RMS(Int)= 0.00014167 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00014167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81561 0.00168 0.00000 0.00193 0.00182 2.81743 R2 2.88246 -0.00112 0.00000 -0.00456 -0.00471 2.87775 R3 2.11930 0.00000 0.00000 0.00097 0.00097 2.12027 R4 2.12866 0.00015 0.00000 -0.00012 -0.00012 2.12855 R5 2.65186 -0.00774 0.00000 -0.02069 -0.02065 2.63122 R6 2.08329 -0.00043 0.00000 -0.00025 -0.00025 2.08304 R7 4.06349 -0.00119 0.00000 0.02180 0.02177 4.08527 R8 2.63621 0.00023 0.00000 0.00467 0.00485 2.64106 R9 2.07856 -0.00011 0.00000 0.00119 0.00119 2.07976 R10 2.63065 0.00130 0.00000 0.00125 0.00137 2.63202 R11 2.07984 0.00021 0.00000 0.00012 0.00012 2.07996 R12 2.81068 0.00202 0.00000 0.00660 0.00658 2.81726 R13 2.08426 0.00015 0.00000 -0.00108 -0.00108 2.08318 R14 4.10280 -0.00269 0.00000 -0.01456 -0.01455 4.08826 R15 2.12251 -0.00014 0.00000 -0.00074 -0.00074 2.12177 R16 2.12678 0.00007 0.00000 0.00062 0.00062 2.12741 R17 2.80336 0.00288 0.00000 0.01176 0.01175 2.81511 R18 2.66858 -0.00334 0.00000 -0.00576 -0.00572 2.66286 R19 2.31040 -0.00506 0.00000 -0.00445 -0.00445 2.30595 R20 2.65995 0.00054 0.00000 0.00173 0.00166 2.66162 R21 2.06632 0.00033 0.00000 -0.00141 -0.00141 2.06491 R22 2.81089 0.00118 0.00000 0.00446 0.00444 2.81534 R23 2.06669 -0.00024 0.00000 -0.00124 -0.00124 2.06545 R24 2.67938 -0.00681 0.00000 -0.02042 -0.02039 2.65899 R25 2.31025 -0.00680 0.00000 -0.00426 -0.00426 2.30598 A1 1.97955 -0.00029 0.00000 0.00140 0.00082 1.98038 A2 1.92414 0.00068 0.00000 0.00092 0.00114 1.92527 A3 1.87006 -0.00009 0.00000 0.00175 0.00186 1.87192 A4 1.92654 -0.00049 0.00000 -0.00686 -0.00682 1.91973 A5 1.89728 0.00031 0.00000 0.00532 0.00560 1.90288 A6 1.86143 -0.00010 0.00000 -0.00237 -0.00245 1.85898 A7 2.07483 0.00049 0.00000 0.01077 0.01056 2.08539 A8 2.02488 0.00083 0.00000 0.00767 0.00768 2.03256 A9 1.66139 -0.00008 0.00000 -0.00219 -0.00217 1.65922 A10 2.10392 -0.00130 0.00000 -0.00935 -0.00942 2.09449 A11 1.70957 0.00022 0.00000 -0.01525 -0.01539 1.69418 A12 1.71366 -0.00015 0.00000 -0.00332 -0.00324 1.71042 A13 2.05505 0.00182 0.00000 0.00773 0.00754 2.06259 A14 2.10721 -0.00082 0.00000 0.00102 0.00111 2.10832 A15 2.10844 -0.00100 0.00000 -0.00868 -0.00857 2.09987 A16 2.06429 -0.00069 0.00000 0.00063 0.00050 2.06478 A17 2.09946 0.00038 0.00000 -0.00021 -0.00018 2.09928 A18 2.10462 0.00032 0.00000 0.00142 0.00146 2.10608 A19 2.11099 -0.00143 0.00000 -0.01165 -0.01170 2.09929 A20 2.08327 0.00091 0.00000 0.00915 0.00921 2.09249 A21 1.68605 -0.00052 0.00000 -0.00467 -0.00478 1.68127 A22 2.02521 0.00061 0.00000 0.00245 0.00246 2.02767 A23 1.64795 0.00011 0.00000 0.00219 0.00204 1.64999 A24 1.71232 0.00014 0.00000 0.00246 0.00263 1.71495 A25 1.97484 0.00011 0.00000 0.00855 0.00813 1.98298 A26 1.92210 -0.00015 0.00000 -0.00477 -0.00474 1.91736 A27 1.90626 -0.00034 0.00000 -0.00212 -0.00190 1.90436 A28 1.91715 0.00011 0.00000 0.00061 0.00072 1.91787 A29 1.88633 0.00007 0.00000 -0.00680 -0.00663 1.87970 A30 1.85277 0.00020 0.00000 0.00422 0.00415 1.85692 A31 1.89538 0.00183 0.00000 0.00806 0.00794 1.90332 A32 2.34762 0.00124 0.00000 0.00486 0.00484 2.35246 A33 2.03980 -0.00305 0.00000 -0.01243 -0.01245 2.02735 A34 1.70829 0.00118 0.00000 0.01654 0.01672 1.72501 A35 1.89932 -0.00038 0.00000 -0.01432 -0.01467 1.88465 A36 1.56023 -0.00017 0.00000 -0.00711 -0.00687 1.55335 A37 1.87778 -0.00252 0.00000 -0.01117 -0.01121 1.86657 A38 2.10827 0.00128 0.00000 -0.00145 -0.00148 2.10680 A39 2.18567 0.00108 0.00000 0.01589 0.01597 2.20164 A40 1.85038 0.00048 0.00000 0.02003 0.01960 1.86999 A41 1.79385 0.00058 0.00000 -0.02971 -0.02947 1.76437 A42 1.54833 -0.00077 0.00000 -0.00781 -0.00764 1.54069 A43 1.86778 -0.00160 0.00000 -0.00114 -0.00106 1.86672 A44 2.20105 0.00061 0.00000 0.00192 0.00200 2.20304 A45 2.09366 0.00098 0.00000 0.00770 0.00743 2.10109 A46 1.89557 0.00296 0.00000 0.00880 0.00870 1.90427 A47 2.34998 0.00091 0.00000 0.00216 0.00221 2.35219 A48 2.03751 -0.00386 0.00000 -0.01094 -0.01089 2.02662 A49 1.88718 -0.00067 0.00000 -0.00355 -0.00360 1.88358 D1 0.66620 0.00022 0.00000 -0.05185 -0.05180 0.61439 D2 -2.89053 -0.00005 0.00000 -0.03173 -0.03149 -2.92201 D3 -1.11487 -0.00010 0.00000 -0.03513 -0.03480 -1.14967 D4 2.83659 -0.00012 0.00000 -0.05915 -0.05929 2.77729 D5 -0.72013 -0.00039 0.00000 -0.03903 -0.03898 -0.75911 D6 1.05552 -0.00044 0.00000 -0.04243 -0.04229 1.01323 D7 -1.42751 0.00007 0.00000 -0.06051 -0.06057 -1.48808 D8 1.29895 -0.00021 0.00000 -0.04038 -0.04025 1.25870 D9 3.07461 -0.00025 0.00000 -0.04378 -0.04356 3.03104 D10 -0.12796 0.00030 0.00000 0.05750 0.05757 -0.07038 D11 2.02511 0.00041 0.00000 0.06087 0.06079 2.08590 D12 -2.22987 0.00038 0.00000 0.06202 0.06201 -2.16786 D13 -2.29705 0.00000 0.00000 0.06059 0.06074 -2.23630 D14 -0.14398 0.00012 0.00000 0.06395 0.06396 -0.08002 D15 1.88423 0.00008 0.00000 0.06510 0.06518 1.94941 D16 1.95020 0.00022 0.00000 0.06422 0.06429 2.01449 D17 -2.17992 0.00033 0.00000 0.06758 0.06751 -2.11241 D18 -0.15172 0.00030 0.00000 0.06873 0.06873 -0.08299 D19 -0.61130 -0.00028 0.00000 0.01523 0.01535 -0.59595 D20 2.69804 -0.00019 0.00000 0.01557 0.01567 2.71371 D21 2.96466 -0.00054 0.00000 -0.01025 -0.01007 2.95459 D22 -0.00918 -0.00045 0.00000 -0.00991 -0.00975 -0.01893 D23 1.14187 -0.00011 0.00000 0.00635 0.00619 1.14806 D24 -1.83198 -0.00003 0.00000 0.00668 0.00651 -1.82546 D25 3.12747 -0.00197 0.00000 -0.04367 -0.04374 3.08373 D26 1.17824 0.00039 0.00000 -0.03435 -0.03420 1.14403 D27 -1.04343 -0.00061 0.00000 -0.04507 -0.04515 -1.08858 D28 1.03036 -0.00250 0.00000 -0.05142 -0.05133 0.97903 D29 -0.91887 -0.00014 0.00000 -0.04210 -0.04179 -0.96066 D30 -3.14053 -0.00114 0.00000 -0.05282 -0.05274 3.08991 D31 -1.10912 -0.00116 0.00000 -0.03684 -0.03688 -1.14600 D32 -3.05835 0.00120 0.00000 -0.02752 -0.02735 -3.08570 D33 1.00317 0.00019 0.00000 -0.03825 -0.03830 0.96487 D34 -0.02145 -0.00005 0.00000 0.00946 0.00950 -0.01194 D35 -2.98003 -0.00019 0.00000 -0.00190 -0.00187 -2.98190 D36 2.95227 -0.00012 0.00000 0.01011 0.01015 2.96242 D37 -0.00631 -0.00026 0.00000 -0.00126 -0.00122 -0.00753 D38 0.58265 -0.00029 0.00000 -0.00552 -0.00559 0.57707 D39 -2.94961 0.00012 0.00000 -0.00504 -0.00507 -2.95468 D40 -1.14873 0.00020 0.00000 -0.00269 -0.00259 -1.15132 D41 -2.74251 -0.00015 0.00000 0.00570 0.00565 -2.73686 D42 0.00841 0.00026 0.00000 0.00618 0.00617 0.01458 D43 1.80929 0.00035 0.00000 0.00853 0.00865 1.81794 D44 -0.47716 0.00062 0.00000 -0.03037 -0.03043 -0.50758 D45 -2.63295 0.00065 0.00000 -0.03073 -0.03064 -2.66359 D46 1.63606 0.00032 0.00000 -0.03231 -0.03228 1.60378 D47 3.04277 0.00014 0.00000 -0.03239 -0.03253 3.01024 D48 0.88698 0.00017 0.00000 -0.03276 -0.03274 0.85424 D49 -1.12719 -0.00017 0.00000 -0.03433 -0.03438 -1.16157 D50 1.27549 -0.00018 0.00000 -0.03672 -0.03698 1.23851 D51 -0.88030 -0.00016 0.00000 -0.03709 -0.03719 -0.91749 D52 -2.89447 -0.00049 0.00000 -0.03867 -0.03883 -2.93330 D53 1.08623 -0.00126 0.00000 -0.03950 -0.03974 1.04649 D54 -0.87147 0.00009 0.00000 -0.03354 -0.03343 -0.90489 D55 -2.97406 -0.00079 0.00000 -0.03633 -0.03651 -3.01057 D56 -1.04108 0.00026 0.00000 -0.02726 -0.02742 -1.06850 D57 -2.99878 0.00161 0.00000 -0.02130 -0.02110 -3.01988 D58 1.18182 0.00073 0.00000 -0.02409 -0.02419 1.15763 D59 -3.08505 -0.00041 0.00000 -0.03060 -0.03077 -3.11582 D60 1.24045 0.00094 0.00000 -0.02464 -0.02445 1.21599 D61 -0.86215 0.00006 0.00000 -0.02743 -0.02754 -0.88969 D62 -1.92486 0.00061 0.00000 -0.00732 -0.00698 -1.93184 D63 0.04175 -0.00004 0.00000 -0.01940 -0.01949 0.02226 D64 2.71742 -0.00013 0.00000 -0.00872 -0.00874 2.70868 D65 1.24861 -0.00001 0.00000 -0.02748 -0.02721 1.22141 D66 -3.06796 -0.00066 0.00000 -0.03956 -0.03972 -3.10768 D67 -0.39229 -0.00075 0.00000 -0.02888 -0.02897 -0.42126 D68 -0.04433 0.00015 0.00000 0.02011 0.02028 -0.02406 D69 3.07177 0.00072 0.00000 0.03651 0.03655 3.10832 D70 -0.09397 -0.00019 0.00000 0.04405 0.04416 -0.04980 D71 1.81159 0.00001 0.00000 0.01869 0.01882 1.83041 D72 -1.84627 0.00017 0.00000 0.03754 0.03766 -1.80862 D73 -1.92775 -0.00027 0.00000 0.03616 0.03612 -1.89164 D74 -0.02220 -0.00006 0.00000 0.01080 0.01077 -0.01143 D75 2.60312 0.00009 0.00000 0.02965 0.02961 2.63274 D76 1.70589 -0.00017 0.00000 0.03126 0.03115 1.73704 D77 -2.67174 0.00004 0.00000 0.00590 0.00581 -2.66593 D78 -0.04642 0.00019 0.00000 0.02475 0.02465 -0.02177 D79 1.94035 0.00041 0.00000 0.01083 0.01058 1.95094 D80 -1.21910 0.00030 0.00000 0.01223 0.01207 -1.20703 D81 -0.00444 0.00022 0.00000 0.00148 0.00151 -0.00293 D82 3.11930 0.00010 0.00000 0.00289 0.00299 3.12229 D83 -2.66770 0.00014 0.00000 -0.01416 -0.01429 -2.68199 D84 0.45604 0.00002 0.00000 -0.01276 -0.01281 0.44323 D85 0.03063 -0.00022 0.00000 -0.01363 -0.01372 0.01691 D86 -3.09674 -0.00017 0.00000 -0.01485 -0.01500 -3.11174 Item Value Threshold Converged? Maximum Force 0.007737 0.000450 NO RMS Force 0.001400 0.000300 NO Maximum Displacement 0.160413 0.001800 NO RMS Displacement 0.034580 0.001200 NO Predicted change in Energy=-7.167483D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.056690 -0.672315 0.408228 2 6 0 -0.264552 -1.187601 0.868274 3 6 0 -1.424821 -0.776290 0.217646 4 6 0 -1.473049 0.526967 -0.284795 5 6 0 -0.364805 1.349101 -0.095600 6 6 0 1.008295 0.768590 -0.082172 7 1 0 1.820061 -0.774402 1.224146 8 1 0 -0.253511 -2.137155 1.427993 9 1 0 -2.333075 -1.397468 0.238730 10 1 0 -2.418471 0.938802 -0.669553 11 1 0 -0.435236 2.426227 -0.319340 12 1 0 1.686950 1.407499 0.543832 13 1 0 1.409343 0.813937 -1.133112 14 1 0 1.398828 -1.335946 -0.435136 15 6 0 -1.769582 -0.236652 3.039137 16 6 0 -0.415839 0.154773 2.556069 17 6 0 -0.521297 1.468328 2.058849 18 6 0 -1.943608 1.881183 2.220477 19 8 0 -2.667039 0.823429 2.801569 20 1 0 0.481506 -0.304716 2.977545 21 1 0 0.273558 2.218361 2.042041 22 8 0 -2.576287 2.896687 1.980602 23 8 0 -2.236892 -1.226513 3.578420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490919 0.000000 3 C 2.490990 1.392379 0.000000 4 C 2.884118 2.393695 1.397587 0.000000 5 C 2.522025 2.715504 2.395630 1.392805 0.000000 6 C 1.522840 2.519954 2.897689 2.501301 1.490831 7 H 1.121998 2.154760 3.397397 3.849031 3.320336 8 H 2.214115 1.102297 2.165378 3.393886 3.806271 9 H 3.470602 2.172362 1.100560 2.171905 3.395513 10 H 3.979202 3.394977 2.171636 1.100668 2.171477 11 H 3.515133 3.807796 3.394665 2.164587 1.102371 12 H 2.177440 3.263153 3.815554 3.383424 2.149880 13 H 2.170031 3.288407 3.519354 3.018307 2.123777 14 H 1.126378 2.118423 2.951667 3.426475 3.230350 15 C 3.885782 2.807502 2.893247 3.423385 3.783462 16 C 2.732332 2.161830 2.711669 3.053970 2.908672 17 C 3.130007 2.921874 3.040509 2.699011 2.163413 18 C 4.336633 3.750349 3.367882 2.886470 2.853058 19 O 4.672418 3.681551 3.283118 3.322521 3.737674 20 H 2.658450 2.405226 3.387256 3.892922 3.591040 21 H 3.411546 3.642508 3.896260 3.365355 2.394291 22 O 5.329976 4.823152 4.233750 3.459006 3.405332 23 O 4.604882 3.352094 3.486683 4.310751 4.861782 6 7 8 9 10 6 C 0.000000 7 H 2.178590 0.000000 8 H 3.509431 2.489649 0.000000 9 H 3.994939 4.313676 2.507203 0.000000 10 H 3.480907 4.948365 4.306769 2.508073 0.000000 11 H 2.210835 4.208651 4.889852 4.305099 2.503658 12 H 1.122791 2.289375 4.136630 4.911368 4.306561 13 H 1.125775 2.871963 4.246561 4.558284 3.857802 14 H 2.169371 1.801662 2.615992 3.792754 4.449854 15 C 4.297637 4.058190 2.916533 3.083390 3.944253 16 C 3.060269 2.763446 2.559656 3.384569 3.876839 17 C 2.722730 3.347914 3.670040 3.848137 3.365092 18 C 3.905610 4.712750 4.430744 3.850787 3.076662 19 O 4.671944 5.017509 4.059173 3.407648 3.481923 20 H 3.285020 2.255381 2.509819 4.076405 4.822606 21 H 2.674688 3.466591 4.430053 4.808397 4.029520 22 O 4.651135 5.777282 5.571375 4.640370 3.298717 23 O 5.283144 4.712312 3.063887 3.345446 4.771461 11 12 13 14 15 11 H 0.000000 12 H 2.507299 0.000000 13 H 2.581506 1.800423 0.000000 14 H 4.187021 2.927095 2.260371 0.000000 15 C 4.488961 4.569179 5.349482 4.828855 0.000000 16 C 3.664404 3.168619 4.168434 3.802968 1.489695 17 C 2.565299 2.678681 3.787375 4.215542 2.329407 18 C 3.003819 4.026967 4.860848 5.345472 2.277216 19 O 4.158123 4.939205 5.665571 5.627650 1.409127 20 H 4.378118 3.210566 4.360018 3.681210 2.252960 21 H 2.474211 2.213551 3.652945 4.476130 3.345999 22 O 3.177289 4.738900 5.469762 6.289078 3.404274 23 O 5.637465 5.616341 6.297380 5.416555 1.220258 16 17 18 19 20 16 C 0.000000 17 C 1.408466 0.000000 18 C 2.329633 1.489812 0.000000 19 O 2.361202 2.360453 1.407077 0.000000 20 H 1.092703 2.234570 3.351490 3.349182 0.000000 21 H 2.235595 1.092989 2.249745 3.342130 2.698949 22 O 3.537907 2.503859 1.220275 2.231731 4.537948 23 O 2.503875 3.537589 3.404086 2.234007 2.932653 21 22 23 21 H 0.000000 22 O 2.930105 0.000000 23 O 4.531002 4.434973 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.406129 -0.791011 -0.470729 2 6 0 -1.282413 -1.346117 0.336711 3 6 0 -0.830987 -0.648116 1.453729 4 6 0 -0.859982 0.748641 1.415282 5 6 0 -1.324760 1.367901 0.257525 6 6 0 -2.397054 0.729303 -0.557924 7 1 0 -2.401286 -1.234392 -1.501393 8 1 0 -1.111967 -2.432417 0.259500 9 1 0 -0.318170 -1.170673 2.275426 10 1 0 -0.376079 1.335892 2.210545 11 1 0 -1.196347 2.454897 0.126490 12 1 0 -2.303255 1.049260 -1.630066 13 1 0 -3.385864 1.125315 -0.193510 14 1 0 -3.364880 -1.125134 0.017005 15 6 0 1.456772 -1.146931 -0.245748 16 6 0 0.267929 -0.700804 -1.024729 17 6 0 0.284583 0.707558 -1.028678 18 6 0 1.474773 1.130202 -0.238513 19 8 0 2.147951 -0.013983 0.227896 20 1 0 -0.167651 -1.342364 -1.794580 21 1 0 -0.118526 1.356090 -1.810685 22 8 0 1.970369 2.204386 0.060792 23 8 0 1.937635 -2.230434 0.043776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2588785 0.8581146 0.6512657 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 468.6950925078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.007212 -0.002612 -0.000889 Ang= -0.88 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) = -0.514005570631E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000269679 -0.000087990 -0.000008029 2 6 0.001022247 -0.000309736 -0.000244436 3 6 -0.000653611 0.000315636 -0.000375197 4 6 0.000083124 0.000051194 0.000050237 5 6 -0.000238138 -0.000344474 -0.000090860 6 6 -0.000006048 0.000237944 0.000092211 7 1 -0.000164587 0.000085212 0.000168676 8 1 0.000155816 0.000057540 0.000069404 9 1 -0.000059785 0.000011670 0.000022803 10 1 0.000000053 -0.000006551 -0.000078421 11 1 0.000073207 0.000013808 0.000046843 12 1 0.000165998 0.000054793 -0.000194356 13 1 -0.000188121 -0.000083165 -0.000093366 14 1 0.000171107 -0.000058216 0.000130351 15 6 0.000563057 0.000010703 -0.000296814 16 6 -0.001136752 0.000339430 0.000500333 17 6 0.000292528 -0.000250876 0.000118305 18 6 0.000804427 0.000784241 -0.000216979 19 8 -0.000148941 -0.000965490 0.000819091 20 1 -0.000043281 -0.000055899 -0.000006513 21 1 0.000005855 0.000007195 0.000004913 22 8 -0.000260870 0.000954005 -0.000568655 23 8 -0.000167607 -0.000760974 0.000150459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136752 RMS 0.000372779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001465154 RMS 0.000213500 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 19 20 23 24 25 26 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 --- -0.04946 -0.00004 0.00586 0.00864 0.00905 Eigenvalues --- 0.01137 0.01196 0.01474 0.01897 0.02188 Eigenvalues --- 0.02455 0.03010 0.03140 0.03324 0.03638 Eigenvalues --- 0.03717 0.03809 0.03953 0.04041 0.04073 Eigenvalues --- 0.04360 0.04535 0.04803 0.05401 0.05482 Eigenvalues --- 0.06236 0.06745 0.06896 0.07061 0.07463 Eigenvalues --- 0.08396 0.09713 0.09909 0.10366 0.10982 Eigenvalues --- 0.12145 0.14579 0.15271 0.17348 0.20861 Eigenvalues --- 0.22998 0.28760 0.29549 0.30629 0.32542 Eigenvalues --- 0.34529 0.36350 0.37844 0.40047 0.40062 Eigenvalues --- 0.40163 0.40519 0.40741 0.41114 0.41285 Eigenvalues --- 0.43205 0.44504 0.45625 0.51795 0.53225 Eigenvalues --- 0.64841 0.94556 0.962601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D38 D44 1 0.55717 0.55078 0.15691 -0.13823 0.13616 D19 D83 D72 D77 D20 1 0.12664 -0.12359 0.12202 -0.11978 0.11730 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05607 -0.02867 0.00043 -0.04946 2 R2 0.00531 -0.00218 0.00059 -0.00004 3 R3 0.00348 0.00216 -0.00008 0.00586 4 R4 0.00377 0.00285 0.00025 0.00864 5 R5 0.02662 -0.05455 -0.00019 0.00905 6 R6 0.00216 -0.00579 -0.00005 0.01137 7 R7 -0.43220 0.55717 -0.00007 0.01196 8 R8 -0.01833 0.07376 -0.00005 0.01474 9 R9 0.00204 0.00287 0.00000 0.01897 10 R10 0.12405 -0.08643 -0.00002 0.02188 11 R11 0.00205 0.00252 0.00009 0.02455 12 R12 -0.06187 -0.02555 0.00000 0.03010 13 R13 0.00217 0.00051 0.00009 0.03140 14 R14 -0.41193 0.55078 0.00000 0.03324 15 R15 0.00353 -0.00072 0.00007 0.03638 16 R16 0.00373 0.00332 0.00004 0.03717 17 R17 0.00523 -0.00522 0.00013 0.03809 18 R18 0.01392 0.00282 -0.00004 0.03953 19 R19 -0.00255 0.00242 -0.00008 0.04041 20 R20 0.08671 -0.10263 0.00024 0.04073 21 R21 0.00152 -0.00831 -0.00007 0.04360 22 R22 -0.01555 -0.00487 0.00002 0.04535 23 R23 0.00154 -0.00627 -0.00006 0.04803 24 R24 -0.00436 0.01615 -0.00013 0.05401 25 R25 -0.00255 0.00179 0.00007 0.05482 26 A1 0.04745 0.02435 0.00006 0.06236 27 A2 -0.02439 -0.00513 -0.00009 0.06745 28 A3 -0.00315 -0.00722 0.00000 0.06896 29 A4 -0.01140 0.00365 0.00004 0.07061 30 A5 -0.01486 -0.01300 0.00023 0.07463 31 A6 0.00410 -0.00493 0.00009 0.08396 32 A7 0.01111 0.02645 -0.00001 0.09713 33 A8 -0.02845 0.00916 -0.00003 0.09909 34 A9 -0.01228 -0.02565 -0.00003 0.10366 35 A10 0.02869 0.02084 0.00003 0.10982 36 A11 -0.02702 -0.06548 0.00022 0.12145 37 A12 0.01056 -0.05005 -0.00014 0.14579 38 A13 -0.04750 0.01474 -0.00010 0.15271 39 A14 0.02529 0.01594 -0.00004 0.17348 40 A15 0.02052 -0.02887 0.00102 0.20861 41 A16 0.03725 0.01499 0.00061 0.22998 42 A17 -0.01751 -0.02545 0.00012 0.28760 43 A18 -0.02119 0.01726 0.00060 0.29549 44 A19 0.00096 0.04185 -0.00069 0.30629 45 A20 -0.02321 0.00096 0.00016 0.32542 46 A21 -0.00444 -0.05951 0.00116 0.34529 47 A22 0.03290 0.00264 -0.00017 0.36350 48 A23 -0.02649 -0.04818 -0.00020 0.37844 49 A24 0.00320 -0.01103 0.00002 0.40047 50 A25 -0.03710 0.01367 0.00003 0.40062 51 A26 0.00628 0.01049 0.00000 0.40163 52 A27 0.01669 -0.02482 -0.00045 0.40519 53 A28 0.02016 0.01335 -0.00001 0.40741 54 A29 0.00282 -0.01845 0.00005 0.41114 55 A30 -0.00713 0.00418 -0.00006 0.41285 56 A31 0.01200 -0.00977 0.00038 0.43205 57 A32 -0.00043 0.00080 -0.00011 0.44504 58 A33 -0.01176 0.00896 -0.00002 0.45625 59 A34 0.07690 -0.02578 0.00010 0.51795 60 A35 0.00788 -0.03318 0.00038 0.53225 61 A36 -0.07777 -0.08498 0.00017 0.64841 62 A37 -0.03951 0.01816 0.00045 0.94556 63 A38 0.00058 0.00018 0.00138 0.96260 64 A39 0.04240 0.05395 0.000001000.00000 65 A40 0.04597 -0.00629 0.000001000.00000 66 A41 -0.08799 -0.02946 0.000001000.00000 67 A42 0.03186 -0.08915 0.000001000.00000 68 A43 0.01945 0.02026 0.000001000.00000 69 A44 -0.03276 0.04873 0.000001000.00000 70 A45 0.01362 -0.00487 0.000001000.00000 71 A46 -0.00942 -0.01532 0.000001000.00000 72 A47 0.01028 0.00351 0.000001000.00000 73 A48 -0.00061 0.01211 0.000001000.00000 74 A49 0.01490 -0.01149 0.000001000.00000 75 D1 -0.01192 -0.11346 0.000001000.00000 76 D2 0.02460 0.04127 0.000001000.00000 77 D3 0.02464 -0.02719 0.000001000.00000 78 D4 -0.01075 -0.09465 0.000001000.00000 79 D5 0.02578 0.06008 0.000001000.00000 80 D6 0.02582 -0.00837 0.000001000.00000 81 D7 -0.02037 -0.10722 0.000001000.00000 82 D8 0.01615 0.04751 0.000001000.00000 83 D9 0.01620 -0.02095 0.000001000.00000 84 D10 -0.00777 -0.01850 0.000001000.00000 85 D11 -0.00341 0.01688 0.000001000.00000 86 D12 0.00114 0.01359 0.000001000.00000 87 D13 -0.00174 -0.03243 0.000001000.00000 88 D14 0.00263 0.00295 0.000001000.00000 89 D15 0.00717 -0.00034 0.000001000.00000 90 D16 0.00837 -0.02103 0.000001000.00000 91 D17 0.01273 0.01435 0.000001000.00000 92 D18 0.01728 0.01106 0.000001000.00000 93 D19 0.09665 0.12664 0.000001000.00000 94 D20 0.10615 0.11730 0.000001000.00000 95 D21 0.07198 -0.03105 0.000001000.00000 96 D22 0.08148 -0.04039 0.000001000.00000 97 D23 0.06867 0.06355 0.000001000.00000 98 D24 0.07818 0.05421 0.000001000.00000 99 D25 -0.12445 -0.01949 0.000001000.00000 100 D26 -0.11502 -0.01910 0.000001000.00000 101 D27 -0.13153 -0.03570 0.000001000.00000 102 D28 -0.12864 -0.02997 0.000001000.00000 103 D29 -0.11920 -0.02957 0.000001000.00000 104 D30 -0.13572 -0.04618 0.000001000.00000 105 D31 -0.15428 -0.02407 0.000001000.00000 106 D32 -0.14485 -0.02367 0.000001000.00000 107 D33 -0.16137 -0.04028 0.000001000.00000 108 D34 -0.09395 0.00430 0.000001000.00000 109 D35 -0.08252 -0.04191 0.000001000.00000 110 D36 -0.10289 0.01805 0.000001000.00000 111 D37 -0.09145 -0.02816 0.000001000.00000 112 D38 0.06968 -0.13823 0.000001000.00000 113 D39 0.10811 -0.00444 0.000001000.00000 114 D40 0.10335 -0.05393 0.000001000.00000 115 D41 0.05861 -0.09620 0.000001000.00000 116 D42 0.09704 0.03759 0.000001000.00000 117 D43 0.09227 -0.01190 0.000001000.00000 118 D44 0.00484 0.13616 0.000001000.00000 119 D45 0.00805 0.10233 0.000001000.00000 120 D46 0.00434 0.10055 0.000001000.00000 121 D47 -0.02042 0.00792 0.000001000.00000 122 D48 -0.01721 -0.02591 0.000001000.00000 123 D49 -0.02091 -0.02769 0.000001000.00000 124 D50 -0.01628 0.04484 0.000001000.00000 125 D51 -0.01306 0.01101 0.000001000.00000 126 D52 -0.01677 0.00923 0.000001000.00000 127 D53 -0.10950 0.00868 0.000001000.00000 128 D54 -0.11012 0.00063 0.000001000.00000 129 D55 -0.12359 0.02672 0.000001000.00000 130 D56 -0.10506 -0.01587 0.000001000.00000 131 D57 -0.10567 -0.02393 0.000001000.00000 132 D58 -0.11915 0.00216 0.000001000.00000 133 D59 -0.13386 -0.00692 0.000001000.00000 134 D60 -0.13447 -0.01498 0.000001000.00000 135 D61 -0.14794 0.01111 0.000001000.00000 136 D62 0.07636 -0.02137 0.000001000.00000 137 D63 0.10351 -0.06219 0.000001000.00000 138 D64 0.12135 0.09451 0.000001000.00000 139 D65 0.09696 -0.02019 0.000001000.00000 140 D66 0.12411 -0.06100 0.000001000.00000 141 D67 0.14194 0.09570 0.000001000.00000 142 D68 -0.09235 0.07072 0.000001000.00000 143 D69 -0.10858 0.06975 0.000001000.00000 144 D70 0.07271 0.02138 0.000001000.00000 145 D71 0.00097 -0.00592 0.000001000.00000 146 D72 0.00852 0.12202 0.000001000.00000 147 D73 -0.00052 0.05628 0.000001000.00000 148 D74 -0.07225 0.02897 0.000001000.00000 149 D75 -0.06470 0.15691 0.000001000.00000 150 D76 -0.00360 -0.09247 0.000001000.00000 151 D77 -0.07533 -0.11978 0.000001000.00000 152 D78 -0.06778 0.00816 0.000001000.00000 153 D79 0.03979 0.00097 0.000001000.00000 154 D80 0.06055 0.02494 0.000001000.00000 155 D81 0.01870 0.01311 0.000001000.00000 156 D82 0.03947 0.03708 0.000001000.00000 157 D83 0.02771 -0.12359 0.000001000.00000 158 D84 0.04848 -0.09962 0.000001000.00000 159 D85 0.04660 -0.05230 0.000001000.00000 160 D86 0.03005 -0.07122 0.000001000.00000 RFO step: Lambda0=3.817860094D-06 Lambda=-6.19897881D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09676440 RMS(Int)= 0.00483873 Iteration 2 RMS(Cart)= 0.00606115 RMS(Int)= 0.00117370 Iteration 3 RMS(Cart)= 0.00002573 RMS(Int)= 0.00117344 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81743 -0.00035 0.00000 -0.00363 -0.00359 2.81384 R2 2.87775 -0.00001 0.00000 0.00104 0.00089 2.87864 R3 2.12027 0.00000 0.00000 0.00206 0.00206 2.12233 R4 2.12855 -0.00001 0.00000 -0.00111 -0.00111 2.12744 R5 2.63122 0.00076 0.00000 0.01082 0.01115 2.64237 R6 2.08304 -0.00001 0.00000 0.00063 0.00063 2.08367 R7 4.08527 0.00024 0.00000 -0.00885 -0.00902 4.07625 R8 2.64106 -0.00008 0.00000 -0.00525 -0.00428 2.63678 R9 2.07976 0.00004 0.00000 -0.00005 -0.00005 2.07971 R10 2.63202 -0.00007 0.00000 0.00290 0.00348 2.63549 R11 2.07996 0.00002 0.00000 -0.00028 -0.00028 2.07968 R12 2.81726 -0.00010 0.00000 -0.00032 -0.00051 2.81676 R13 2.08318 0.00000 0.00000 0.00075 0.00075 2.08392 R14 4.08826 0.00027 0.00000 -0.03023 -0.03053 4.05772 R15 2.12177 0.00002 0.00000 -0.00125 -0.00125 2.12052 R16 2.12741 0.00002 0.00000 0.00094 0.00094 2.12835 R17 2.81511 -0.00040 0.00000 -0.00904 -0.00936 2.80576 R18 2.66286 0.00020 0.00000 -0.00321 -0.00270 2.66016 R19 2.30595 0.00075 0.00000 0.00435 0.00435 2.31031 R20 2.66162 0.00018 0.00000 0.00302 0.00150 2.66311 R21 2.06491 -0.00001 0.00000 0.00201 0.00201 2.06692 R22 2.81534 -0.00015 0.00000 -0.00349 -0.00360 2.81174 R23 2.06545 0.00001 0.00000 0.00036 0.00036 2.06581 R24 2.65899 0.00147 0.00000 0.02598 0.02662 2.68562 R25 2.30598 0.00104 0.00000 0.00324 0.00324 2.30923 A1 1.98038 0.00003 0.00000 0.00492 -0.00025 1.98013 A2 1.92527 -0.00006 0.00000 -0.01057 -0.00919 1.91609 A3 1.87192 -0.00001 0.00000 0.00839 0.01013 1.88205 A4 1.91973 0.00002 0.00000 -0.00120 0.00013 1.91985 A5 1.90288 0.00002 0.00000 0.00247 0.00414 1.90702 A6 1.85898 0.00001 0.00000 -0.00416 -0.00492 1.85407 A7 2.08539 0.00000 0.00000 0.02454 0.02315 2.10855 A8 2.03256 -0.00008 0.00000 -0.01147 -0.01058 2.02198 A9 1.65922 0.00010 0.00000 -0.00755 -0.00861 1.65061 A10 2.09449 0.00010 0.00000 -0.00389 -0.00352 2.09097 A11 1.69418 -0.00005 0.00000 -0.01865 -0.01889 1.67530 A12 1.71042 -0.00011 0.00000 0.00374 0.00478 1.71519 A13 2.06259 -0.00014 0.00000 -0.00036 -0.00187 2.06072 A14 2.10832 0.00009 0.00000 -0.00431 -0.00356 2.10476 A15 2.09987 0.00005 0.00000 0.00408 0.00477 2.10464 A16 2.06478 -0.00001 0.00000 -0.00670 -0.00795 2.05684 A17 2.09928 0.00001 0.00000 0.00463 0.00521 2.10449 A18 2.10608 0.00000 0.00000 0.00257 0.00319 2.10927 A19 2.09929 0.00011 0.00000 -0.01204 -0.01389 2.08540 A20 2.09249 0.00000 0.00000 0.00449 0.00463 2.09712 A21 1.68127 0.00008 0.00000 0.02548 0.02537 1.70664 A22 2.02767 -0.00013 0.00000 -0.00662 -0.00560 2.02207 A23 1.64999 -0.00002 0.00000 0.01682 0.01573 1.66572 A24 1.71495 -0.00001 0.00000 -0.00567 -0.00457 1.71037 A25 1.98298 0.00001 0.00000 -0.00397 -0.00962 1.97335 A26 1.91736 0.00001 0.00000 0.00221 0.00350 1.92085 A27 1.90436 0.00002 0.00000 0.00239 0.00440 1.90877 A28 1.91787 0.00001 0.00000 0.00598 0.00806 1.92593 A29 1.87970 -0.00004 0.00000 -0.00824 -0.00687 1.87284 A30 1.85692 -0.00001 0.00000 0.00177 0.00092 1.85784 A31 1.90332 -0.00023 0.00000 -0.00430 -0.00527 1.89804 A32 2.35246 -0.00009 0.00000 -0.00266 -0.00217 2.35029 A33 2.02735 0.00032 0.00000 0.00698 0.00747 2.03483 A34 1.72501 -0.00008 0.00000 0.05586 0.05798 1.78300 A35 1.88465 -0.00010 0.00000 -0.01662 -0.02103 1.86362 A36 1.55335 -0.00003 0.00000 -0.01350 -0.01217 1.54119 A37 1.86657 0.00042 0.00000 0.00919 0.00934 1.87591 A38 2.10680 -0.00021 0.00000 -0.01009 -0.01019 2.09661 A39 2.20164 -0.00013 0.00000 -0.00955 -0.00959 2.19204 A40 1.86999 0.00000 0.00000 0.02024 0.01624 1.88623 A41 1.76437 -0.00014 0.00000 -0.04662 -0.04452 1.71985 A42 1.54069 0.00007 0.00000 0.02342 0.02473 1.56542 A43 1.86672 0.00018 0.00000 0.00126 0.00157 1.86829 A44 2.20304 -0.00002 0.00000 -0.00271 -0.00292 2.20012 A45 2.10109 -0.00014 0.00000 0.00014 0.00029 2.10138 A46 1.90427 -0.00054 0.00000 -0.01027 -0.01097 1.89330 A47 2.35219 -0.00019 0.00000 -0.00316 -0.00284 2.34935 A48 2.02662 0.00073 0.00000 0.01358 0.01390 2.04053 A49 1.88358 0.00018 0.00000 0.00533 0.00518 1.88875 D1 0.61439 -0.00007 0.00000 -0.13903 -0.13920 0.47519 D2 -2.92201 0.00001 0.00000 -0.11579 -0.11526 -3.03727 D3 -1.14967 -0.00008 0.00000 -0.11773 -0.11630 -1.26597 D4 2.77729 -0.00007 0.00000 -0.14514 -0.14625 2.63104 D5 -0.75911 0.00000 0.00000 -0.12190 -0.12231 -0.88141 D6 1.01323 -0.00008 0.00000 -0.12384 -0.12334 0.88988 D7 -1.48808 -0.00011 0.00000 -0.15091 -0.15128 -1.63936 D8 1.25870 -0.00003 0.00000 -0.12767 -0.12733 1.13137 D9 3.03104 -0.00011 0.00000 -0.12961 -0.12837 2.90267 D10 -0.07038 0.00005 0.00000 0.19058 0.19001 0.11962 D11 2.08590 0.00008 0.00000 0.19723 0.19624 2.28214 D12 -2.16786 0.00008 0.00000 0.20198 0.20190 -1.96596 D13 -2.23630 0.00009 0.00000 0.20179 0.20213 -2.03417 D14 -0.08002 0.00013 0.00000 0.20844 0.20836 0.12834 D15 1.94941 0.00013 0.00000 0.21319 0.21402 2.16343 D16 2.01449 0.00007 0.00000 0.20606 0.20560 2.22009 D17 -2.11241 0.00010 0.00000 0.21271 0.21183 -1.90059 D18 -0.08299 0.00010 0.00000 0.21746 0.21749 0.13450 D19 -0.59595 0.00001 0.00000 0.02171 0.02235 -0.57360 D20 2.71371 0.00001 0.00000 0.02526 0.02624 2.73996 D21 2.95459 -0.00003 0.00000 -0.00096 -0.00126 2.95333 D22 -0.01893 -0.00003 0.00000 0.00260 0.00263 -0.01630 D23 1.14806 0.00011 0.00000 0.00728 0.00567 1.15373 D24 -1.82546 0.00010 0.00000 0.01083 0.00956 -1.81590 D25 3.08373 0.00023 0.00000 -0.07838 -0.07977 3.00396 D26 1.14403 -0.00016 0.00000 -0.10635 -0.10706 1.03697 D27 -1.08858 0.00001 0.00000 -0.08686 -0.08783 -1.17641 D28 0.97903 0.00022 0.00000 -0.09871 -0.09864 0.88039 D29 -0.96066 -0.00018 0.00000 -0.12667 -0.12593 -1.08660 D30 3.08991 -0.00001 0.00000 -0.10719 -0.10670 2.98321 D31 -1.14600 0.00015 0.00000 -0.09104 -0.09156 -1.23757 D32 -3.08570 -0.00024 0.00000 -0.11900 -0.11886 3.07863 D33 0.96487 -0.00007 0.00000 -0.09951 -0.09962 0.86525 D34 -0.01194 0.00003 0.00000 0.02830 0.02835 0.01641 D35 -2.98190 -0.00004 0.00000 0.02477 0.02507 -2.95683 D36 2.96242 0.00004 0.00000 0.02393 0.02363 2.98605 D37 -0.00753 -0.00003 0.00000 0.02040 0.02035 0.01281 D38 0.57707 -0.00001 0.00000 0.03608 0.03547 0.61254 D39 -2.95468 -0.00009 0.00000 -0.00690 -0.00690 -2.96158 D40 -1.15132 -0.00006 0.00000 0.00325 0.00477 -1.14655 D41 -2.73686 0.00006 0.00000 0.03983 0.03897 -2.69789 D42 0.01458 -0.00002 0.00000 -0.00315 -0.00340 0.01118 D43 1.81794 0.00002 0.00000 0.00700 0.00827 1.82620 D44 -0.50758 -0.00010 0.00000 -0.15299 -0.15295 -0.66053 D45 -2.66359 -0.00013 0.00000 -0.15758 -0.15667 -2.82026 D46 1.60378 -0.00011 0.00000 -0.15827 -0.15817 1.44561 D47 3.01024 -0.00006 0.00000 -0.11400 -0.11467 2.89558 D48 0.85424 -0.00009 0.00000 -0.11860 -0.11839 0.73585 D49 -1.16157 -0.00006 0.00000 -0.11929 -0.11989 -1.28146 D50 1.23851 -0.00001 0.00000 -0.11512 -0.11657 1.12195 D51 -0.91749 -0.00004 0.00000 -0.11971 -0.12029 -1.03778 D52 -2.93330 -0.00001 0.00000 -0.12040 -0.12179 -3.05509 D53 1.04649 0.00001 0.00000 -0.11795 -0.11851 0.92798 D54 -0.90489 -0.00013 0.00000 -0.10697 -0.10705 -1.01194 D55 -3.01057 0.00002 0.00000 -0.10824 -0.10841 -3.11898 D56 -1.06850 -0.00011 0.00000 -0.11275 -0.11186 -1.18036 D57 -3.01988 -0.00025 0.00000 -0.10177 -0.10040 -3.12028 D58 1.15763 -0.00011 0.00000 -0.10304 -0.10176 1.05586 D59 -3.11582 0.00003 0.00000 -0.10848 -0.10857 3.05880 D60 1.21599 -0.00011 0.00000 -0.09749 -0.09711 1.11888 D61 -0.88969 0.00004 0.00000 -0.09877 -0.09847 -0.98816 D62 -1.93184 -0.00013 0.00000 -0.05787 -0.05545 -1.98729 D63 0.02226 -0.00015 0.00000 -0.05138 -0.05174 -0.02948 D64 2.70868 0.00000 0.00000 -0.07382 -0.07371 2.63496 D65 1.22141 -0.00011 0.00000 -0.06075 -0.05880 1.16261 D66 -3.10768 -0.00013 0.00000 -0.05426 -0.05508 3.12042 D67 -0.42126 0.00002 0.00000 -0.07670 -0.07706 -0.49832 D68 -0.02406 0.00016 0.00000 0.04202 0.04261 0.01856 D69 3.10832 0.00014 0.00000 0.04424 0.04522 -3.12965 D70 -0.04980 0.00021 0.00000 0.14271 0.14257 0.09277 D71 1.83041 0.00013 0.00000 0.09917 0.09974 1.93015 D72 -1.80862 0.00012 0.00000 0.09675 0.09790 -1.71072 D73 -1.89164 0.00016 0.00000 0.08263 0.08199 -1.80965 D74 -0.01143 0.00008 0.00000 0.03909 0.03916 0.02773 D75 2.63274 0.00007 0.00000 0.03667 0.03731 2.67005 D76 1.73704 0.00002 0.00000 0.10639 0.10525 1.84229 D77 -2.66593 -0.00006 0.00000 0.06285 0.06242 -2.60351 D78 -0.02177 -0.00006 0.00000 0.06043 0.06058 0.03881 D79 1.95094 0.00001 0.00000 -0.01116 -0.01376 1.93718 D80 -1.20703 0.00010 0.00000 0.00080 -0.00150 -1.20853 D81 -0.00293 0.00001 0.00000 -0.01479 -0.01417 -0.01710 D82 3.12229 0.00010 0.00000 -0.00283 -0.00191 3.12037 D83 -2.68199 -0.00002 0.00000 -0.01154 -0.01132 -2.69331 D84 0.44323 0.00007 0.00000 0.00042 0.00094 0.44417 D85 0.01691 -0.00010 0.00000 -0.01752 -0.01827 -0.00136 D86 -3.11174 -0.00016 0.00000 -0.02685 -0.02793 -3.13967 Item Value Threshold Converged? Maximum Force 0.001465 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.381204 0.001800 NO RMS Displacement 0.097389 0.001200 NO Predicted change in Energy=-6.255884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.089667 -0.607452 0.450162 2 6 0 -0.218291 -1.196127 0.850012 3 6 0 -1.400859 -0.816523 0.207656 4 6 0 -1.504643 0.495758 -0.255027 5 6 0 -0.412395 1.341863 -0.064943 6 6 0 0.968615 0.787452 -0.149888 7 1 0 1.783130 -0.586819 1.333344 8 1 0 -0.168881 -2.160642 1.382043 9 1 0 -2.279693 -1.478925 0.214857 10 1 0 -2.469489 0.890307 -0.607942 11 1 0 -0.509193 2.423297 -0.257874 12 1 0 1.699143 1.482753 0.342107 13 1 0 1.248321 0.750498 -1.240252 14 1 0 1.561689 -1.296731 -0.304488 15 6 0 -1.854275 -0.228508 2.993294 16 6 0 -0.469597 0.090663 2.562878 17 6 0 -0.470869 1.414712 2.080280 18 6 0 -1.853834 1.937993 2.245987 19 8 0 -2.660696 0.909651 2.803840 20 1 0 0.380538 -0.416616 3.027924 21 1 0 0.382229 2.098253 2.074441 22 8 0 -2.400070 3.006885 2.017176 23 8 0 -2.403381 -1.216913 3.458261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489017 0.000000 3 C 2.511024 1.398280 0.000000 4 C 2.905995 2.395472 1.395324 0.000000 5 C 2.514230 2.704850 2.389562 1.394644 0.000000 6 C 1.523309 2.518557 2.883571 2.492618 1.490563 7 H 1.123088 2.147220 3.384926 3.808457 3.239653 8 H 2.205617 1.102628 2.168781 3.394219 3.797448 9 H 3.488183 2.175494 1.100535 2.172756 3.394398 10 H 4.003805 3.398047 2.172657 1.100520 2.174945 11 H 3.499016 3.796349 3.392377 2.169409 1.102765 12 H 2.179930 3.333304 3.861964 3.405139 2.155025 13 H 2.174097 3.210841 3.401492 2.935024 2.118736 14 H 1.125792 2.123987 3.044599 3.552162 3.304024 15 C 3.908697 2.864679 2.882902 3.346400 3.727988 16 C 2.717027 2.157057 2.690224 3.029193 2.911051 17 C 3.030133 2.897212 3.057779 2.714189 2.147255 18 C 4.285846 3.800849 3.456492 2.908100 2.788102 19 O 4.680451 3.770555 3.362594 3.296124 3.670365 20 H 2.680325 2.389464 3.359645 3.894111 3.645109 21 H 3.234129 3.565500 3.893612 3.399220 2.404271 22 O 5.262816 4.877267 4.346405 3.502921 3.325413 23 O 4.649891 3.402648 3.425170 4.186822 4.787935 6 7 8 9 10 6 C 0.000000 7 H 2.179915 0.000000 8 H 3.511690 2.507915 0.000000 9 H 3.977563 4.307366 2.506510 0.000000 10 H 3.470008 4.902577 4.308262 2.515209 0.000000 11 H 2.207163 4.104573 4.880332 4.311088 2.513039 12 H 1.122129 2.296243 4.224371 4.961740 4.316373 13 H 1.126275 2.949209 4.166489 4.419791 3.773787 14 H 2.172431 1.798751 2.566243 3.880610 4.596261 15 C 4.345167 4.014291 3.028172 3.076400 3.820881 16 C 3.148503 2.654338 2.559917 3.354588 3.833158 17 C 2.727493 3.105568 3.655392 3.889060 3.390578 18 C 3.876878 4.520519 4.514895 3.997771 3.101868 19 O 4.680956 4.914201 4.202065 3.543063 3.417191 20 H 3.448783 2.206317 2.460166 4.014808 4.801065 21 H 2.647582 3.117909 4.349865 4.831158 4.097147 22 O 4.579312 5.557112 5.664357 4.835839 3.372828 23 O 5.329782 4.736999 3.192850 3.256320 4.580256 11 12 13 14 15 11 H 0.000000 12 H 2.474136 0.000000 13 H 2.617667 1.800917 0.000000 14 H 4.257856 2.857011 2.272664 0.000000 15 C 4.405838 4.752261 5.339238 4.866752 0.000000 16 C 3.660518 3.401936 4.224976 3.777932 1.484743 17 C 2.546699 2.781155 3.797726 4.143710 2.334005 18 C 2.883210 4.056556 4.815327 5.351089 2.291766 19 O 4.036605 5.039521 5.626760 5.688441 1.407697 20 H 4.433193 3.544000 4.509161 3.643445 2.242983 21 H 2.517932 2.261434 3.681542 4.310028 3.355601 22 O 3.015268 4.683202 5.386360 6.293391 3.423224 23 O 5.536130 5.816297 6.267508 5.466848 1.222561 16 17 18 19 20 16 C 0.000000 17 C 1.409259 0.000000 18 C 2.330056 1.487909 0.000000 19 O 2.351536 2.360926 1.421166 0.000000 20 H 1.093768 2.230849 3.338866 3.325402 0.000000 21 H 2.234859 1.093178 2.248353 3.347266 2.689553 22 O 3.539614 2.502161 1.221990 2.255029 4.524793 23 O 2.500197 3.543852 3.424184 2.239810 2.928458 21 22 23 21 H 0.000000 22 O 2.927470 0.000000 23 O 4.545866 4.462869 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393464 -0.689033 -0.597049 2 6 0 -1.345207 -1.367101 0.214465 3 6 0 -0.873196 -0.792791 1.398762 4 6 0 -0.816871 0.599228 1.476486 5 6 0 -1.254574 1.331563 0.373248 6 6 0 -2.399833 0.825683 -0.435606 7 1 0 -2.269861 -0.959368 -1.680086 8 1 0 -1.237178 -2.452106 0.050504 9 1 0 -0.407764 -1.416405 2.177000 10 1 0 -0.295846 1.092747 2.310822 11 1 0 -1.072037 2.417890 0.321629 12 1 0 -2.414602 1.319999 -1.442883 13 1 0 -3.345450 1.141413 0.088433 14 1 0 -3.393012 -1.100326 -0.282170 15 6 0 1.473447 -1.133961 -0.240747 16 6 0 0.289541 -0.701525 -1.025494 17 6 0 0.263652 0.707421 -1.011000 18 6 0 1.458174 1.157747 -0.246672 19 8 0 2.165091 0.009393 0.201954 20 1 0 -0.100999 -1.337244 -1.825288 21 1 0 -0.178124 1.350761 -1.776497 22 8 0 1.926167 2.246636 0.050918 23 8 0 1.946848 -2.216121 0.074650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2528431 0.8608826 0.6512411 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 468.6007453514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999728 -0.023305 0.000127 0.001106 Ang= -2.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509694616393E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000953460 0.000334830 -0.001479552 2 6 -0.004216555 0.001273735 0.002441128 3 6 0.002764854 0.000017433 0.000705109 4 6 -0.000977399 -0.002141857 0.000382145 5 6 0.001887744 0.003304458 0.001285859 6 6 0.000145519 -0.001101791 0.000509275 7 1 0.000208627 0.000122306 -0.000209073 8 1 -0.000431182 -0.000169362 -0.000235992 9 1 0.000222463 -0.000052740 -0.000181073 10 1 0.000131185 -0.000099986 -0.000107655 11 1 -0.000764254 0.000015907 0.000045533 12 1 -0.000221153 -0.000193530 0.000276763 13 1 0.000180742 -0.000318292 0.000167500 14 1 -0.000245448 0.000253466 -0.000383936 15 6 -0.003139609 0.000270737 0.001399100 16 6 0.006255779 -0.004577424 -0.002212371 17 6 -0.001566595 0.002795880 -0.002839236 18 6 -0.004381977 -0.004336351 0.002521426 19 8 0.001287552 0.007310243 -0.003749343 20 1 0.000080578 -0.000095499 0.000252477 21 1 0.000178354 -0.000197843 0.000478764 22 8 0.000567176 -0.006295019 0.002193357 23 8 0.001080140 0.003880698 -0.001260207 ------------------------------------------------------------------- Cartesian Forces: Max 0.007310243 RMS 0.002198113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009061498 RMS 0.001241985 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 21 22 25 26 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 --- -0.04845 -0.00212 0.00157 0.00818 0.00899 Eigenvalues --- 0.01124 0.01201 0.01467 0.01902 0.02190 Eigenvalues --- 0.02441 0.02965 0.03154 0.03322 0.03646 Eigenvalues --- 0.03713 0.03776 0.03953 0.04032 0.04118 Eigenvalues --- 0.04348 0.04531 0.04793 0.05362 0.05429 Eigenvalues --- 0.06273 0.06695 0.06910 0.07065 0.07470 Eigenvalues --- 0.08413 0.09661 0.09917 0.10352 0.10978 Eigenvalues --- 0.12131 0.14469 0.15271 0.16978 0.21526 Eigenvalues --- 0.23094 0.28385 0.29607 0.30539 0.32557 Eigenvalues --- 0.34583 0.36192 0.37679 0.40046 0.40057 Eigenvalues --- 0.40161 0.40536 0.40735 0.41112 0.41288 Eigenvalues --- 0.43167 0.44421 0.45492 0.51779 0.53093 Eigenvalues --- 0.64559 0.94590 0.964261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D77 D44 1 0.57718 0.53769 0.14578 -0.13524 0.13403 D38 D19 D76 D20 D83 1 -0.13192 0.12863 -0.12131 0.12032 -0.11639 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05819 -0.03526 -0.00288 -0.04845 2 R2 0.00542 -0.00124 0.00064 -0.00212 3 R3 0.00168 0.00227 -0.00098 0.00157 4 R4 0.00177 0.00259 -0.00070 0.00818 5 R5 0.02858 -0.05212 -0.00010 0.00899 6 R6 0.00103 -0.00614 -0.00013 0.01124 7 R7 -0.43996 0.57718 0.00038 0.01201 8 R8 -0.01745 0.07343 -0.00009 0.01467 9 R9 0.00097 0.00302 -0.00007 0.01902 10 R10 0.12896 -0.08899 0.00004 0.02190 11 R11 0.00097 0.00235 0.00008 0.02441 12 R12 -0.06460 -0.02327 0.00021 0.02965 13 R13 0.00104 0.00005 -0.00012 0.03154 14 R14 -0.41937 0.53769 0.00016 0.03322 15 R15 0.00165 -0.00109 0.00009 0.03646 16 R16 0.00178 0.00372 -0.00027 0.03713 17 R17 0.00756 -0.00332 0.00025 0.03776 18 R18 0.01548 0.01013 -0.00010 0.03953 19 R19 -0.00113 0.00080 -0.00029 0.04032 20 R20 0.08679 -0.10187 -0.00171 0.04118 21 R21 0.00075 -0.00959 0.00023 0.04348 22 R22 -0.01499 -0.00600 -0.00008 0.04531 23 R23 0.00073 -0.00559 0.00029 0.04793 24 R24 -0.00339 -0.00144 -0.00008 0.05362 25 R25 -0.00115 0.00183 -0.00040 0.05429 26 A1 0.05000 0.02182 -0.00037 0.06273 27 A2 -0.02372 -0.00603 0.00001 0.06695 28 A3 -0.00592 -0.00468 -0.00019 0.06910 29 A4 -0.01274 0.00349 -0.00004 0.07065 30 A5 -0.01592 -0.01270 -0.00121 0.07470 31 A6 0.00572 -0.00381 -0.00073 0.08413 32 A7 0.00786 0.01931 -0.00041 0.09661 33 A8 -0.03064 0.01280 0.00002 0.09917 34 A9 -0.00524 -0.03930 0.00004 0.10352 35 A10 0.02906 0.02327 -0.00016 0.10978 36 A11 -0.02574 -0.05698 0.00123 0.12131 37 A12 0.01453 -0.05225 0.00053 0.14469 38 A13 -0.05078 0.01921 0.00058 0.15271 39 A14 0.02684 0.01448 0.00034 0.16978 40 A15 0.02245 -0.03193 0.00578 0.21526 41 A16 0.03760 0.01512 0.00598 0.23094 42 A17 -0.01791 -0.02537 -0.00031 0.28385 43 A18 -0.02090 0.01661 -0.00367 0.29607 44 A19 -0.00019 0.03963 0.00446 0.30539 45 A20 -0.02513 0.00137 -0.00115 0.32557 46 A21 -0.00152 -0.06041 -0.00611 0.34583 47 A22 0.03281 0.00738 -0.00060 0.36192 48 A23 -0.02306 -0.04105 0.00112 0.37679 49 A24 0.00725 -0.01296 -0.00014 0.40046 50 A25 -0.04122 0.02271 -0.00023 0.40057 51 A26 0.00927 0.01111 -0.00001 0.40161 52 A27 0.01533 -0.03137 0.00229 0.40536 53 A28 0.01888 0.01104 0.00049 0.40735 54 A29 0.00620 -0.02227 -0.00009 0.41112 55 A30 -0.00652 0.00634 0.00041 0.41288 56 A31 0.01580 -0.01218 -0.00184 0.43167 57 A32 -0.00541 0.00384 0.00037 0.44421 58 A33 -0.01051 0.00833 -0.00019 0.45492 59 A34 0.08650 -0.04325 0.00114 0.51779 60 A35 0.00181 -0.03346 -0.00083 0.53093 61 A36 -0.07191 -0.07869 -0.00102 0.64559 62 A37 -0.04078 0.01590 -0.00266 0.94590 63 A38 -0.00028 0.00695 -0.00812 0.96426 64 A39 0.04004 0.05829 0.000001000.00000 65 A40 0.04389 -0.00332 0.000001000.00000 66 A41 -0.08727 -0.01756 0.000001000.00000 67 A42 0.04321 -0.09515 0.000001000.00000 68 A43 0.02253 0.01712 0.000001000.00000 69 A44 -0.03934 0.04549 0.000001000.00000 70 A45 0.01192 -0.00203 0.000001000.00000 71 A46 -0.00877 -0.00824 0.000001000.00000 72 A47 0.00670 0.00383 0.000001000.00000 73 A48 0.00214 0.00449 0.000001000.00000 74 A49 0.01438 -0.01399 0.000001000.00000 75 D1 -0.00375 -0.11224 0.000001000.00000 76 D2 0.02023 0.05229 0.000001000.00000 77 D3 0.02839 -0.02430 0.000001000.00000 78 D4 -0.00243 -0.09657 0.000001000.00000 79 D5 0.02154 0.06795 0.000001000.00000 80 D6 0.02970 -0.00863 0.000001000.00000 81 D7 -0.01139 -0.10684 0.000001000.00000 82 D8 0.01258 0.05769 0.000001000.00000 83 D9 0.02075 -0.01890 0.000001000.00000 84 D10 -0.01043 -0.01871 0.000001000.00000 85 D11 -0.00865 0.02063 0.000001000.00000 86 D12 -0.00225 0.01638 0.000001000.00000 87 D13 -0.00585 -0.02922 0.000001000.00000 88 D14 -0.00406 0.01012 0.000001000.00000 89 D15 0.00234 0.00586 0.000001000.00000 90 D16 0.00371 -0.01927 0.000001000.00000 91 D17 0.00549 0.02007 0.000001000.00000 92 D18 0.01189 0.01582 0.000001000.00000 93 D19 0.08997 0.12863 0.000001000.00000 94 D20 0.09760 0.12032 0.000001000.00000 95 D21 0.07774 -0.04009 0.000001000.00000 96 D22 0.08536 -0.04841 0.000001000.00000 97 D23 0.06939 0.05072 0.000001000.00000 98 D24 0.07701 0.04241 0.000001000.00000 99 D25 -0.11463 -0.00671 0.000001000.00000 100 D26 -0.10629 0.00579 0.000001000.00000 101 D27 -0.12364 -0.02188 0.000001000.00000 102 D28 -0.11764 -0.01054 0.000001000.00000 103 D29 -0.10931 0.00196 0.000001000.00000 104 D30 -0.12666 -0.02571 0.000001000.00000 105 D31 -0.14468 -0.01018 0.000001000.00000 106 D32 -0.13635 0.00232 0.000001000.00000 107 D33 -0.15370 -0.02535 0.000001000.00000 108 D34 -0.09791 -0.00045 0.000001000.00000 109 D35 -0.08796 -0.04440 0.000001000.00000 110 D36 -0.10508 0.01263 0.000001000.00000 111 D37 -0.09513 -0.03132 0.000001000.00000 112 D38 0.08388 -0.13192 0.000001000.00000 113 D39 0.11144 -0.00385 0.000001000.00000 114 D40 0.11193 -0.05712 0.000001000.00000 115 D41 0.07423 -0.09209 0.000001000.00000 116 D42 0.10179 0.03598 0.000001000.00000 117 D43 0.10228 -0.01729 0.000001000.00000 118 D44 -0.00004 0.13403 0.000001000.00000 119 D45 0.00358 0.09451 0.000001000.00000 120 D46 -0.00202 0.09367 0.000001000.00000 121 D47 -0.01289 0.01319 0.000001000.00000 122 D48 -0.00927 -0.02633 0.000001000.00000 123 D49 -0.01487 -0.02717 0.000001000.00000 124 D50 -0.01567 0.04747 0.000001000.00000 125 D51 -0.01205 0.00795 0.000001000.00000 126 D52 -0.01765 0.00712 0.000001000.00000 127 D53 -0.10325 0.02897 0.000001000.00000 128 D54 -0.10483 0.01841 0.000001000.00000 129 D55 -0.11709 0.03825 0.000001000.00000 130 D56 -0.09778 0.00873 0.000001000.00000 131 D57 -0.09936 -0.00182 0.000001000.00000 132 D58 -0.11162 0.01801 0.000001000.00000 133 D59 -0.12796 0.01196 0.000001000.00000 134 D60 -0.12954 0.00141 0.000001000.00000 135 D61 -0.14180 0.02125 0.000001000.00000 136 D62 0.08203 -0.00419 0.000001000.00000 137 D63 0.10633 -0.05406 0.000001000.00000 138 D64 0.11538 0.11339 0.000001000.00000 139 D65 0.10201 -0.00389 0.000001000.00000 140 D66 0.12632 -0.05376 0.000001000.00000 141 D67 0.13536 0.11369 0.000001000.00000 142 D68 -0.08891 0.06102 0.000001000.00000 143 D69 -0.10480 0.06078 0.000001000.00000 144 D70 0.07431 -0.01788 0.000001000.00000 145 D71 0.00325 -0.03181 0.000001000.00000 146 D72 0.00027 0.08898 0.000001000.00000 147 D73 -0.00699 0.03891 0.000001000.00000 148 D74 -0.07805 0.02498 0.000001000.00000 149 D75 -0.08103 0.14578 0.000001000.00000 150 D76 -0.00065 -0.12131 0.000001000.00000 151 D77 -0.07170 -0.13524 0.000001000.00000 152 D78 -0.07469 -0.01445 0.000001000.00000 153 D79 0.04505 0.00649 0.000001000.00000 154 D80 0.06734 0.03183 0.000001000.00000 155 D81 0.02516 0.01206 0.000001000.00000 156 D82 0.04745 0.03740 0.000001000.00000 157 D83 0.04580 -0.11639 0.000001000.00000 158 D84 0.06809 -0.09105 0.000001000.00000 159 D85 0.04117 -0.04625 0.000001000.00000 160 D86 0.02336 -0.06649 0.000001000.00000 RFO step: Lambda0=1.709497576D-04 Lambda=-2.42182087D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07285459 RMS(Int)= 0.00249956 Iteration 2 RMS(Cart)= 0.00338164 RMS(Int)= 0.00084419 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00084418 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81384 0.00158 0.00000 0.01336 0.01379 2.82763 R2 2.87864 -0.00015 0.00000 0.00110 0.00190 2.88053 R3 2.12233 -0.00003 0.00000 -0.00048 -0.00048 2.12185 R4 2.12744 0.00000 0.00000 0.00036 0.00036 2.12780 R5 2.64237 -0.00282 0.00000 -0.01616 -0.01650 2.62587 R6 2.08367 0.00001 0.00000 0.00118 0.00118 2.08484 R7 4.07625 -0.00194 0.00000 -0.10094 -0.10100 3.97524 R8 2.63678 -0.00086 0.00000 0.00417 0.00381 2.64059 R9 2.07971 -0.00015 0.00000 0.00001 0.00001 2.07972 R10 2.63549 0.00122 0.00000 -0.01218 -0.01219 2.62330 R11 2.07968 -0.00012 0.00000 0.00073 0.00073 2.08041 R12 2.81676 0.00068 0.00000 -0.00501 -0.00481 2.81195 R13 2.08392 0.00007 0.00000 -0.00256 -0.00256 2.08136 R14 4.05772 -0.00169 0.00000 0.15802 0.15784 4.21556 R15 2.12052 -0.00014 0.00000 0.00175 0.00175 2.12226 R16 2.12835 -0.00011 0.00000 -0.00208 -0.00208 2.12627 R17 2.80576 0.00240 0.00000 0.03883 0.03878 2.84453 R18 2.66016 -0.00038 0.00000 0.01850 0.01797 2.67813 R19 2.31031 -0.00410 0.00000 -0.01047 -0.01047 2.29983 R20 2.66311 0.00061 0.00000 -0.00084 -0.00076 2.66235 R21 2.06692 0.00021 0.00000 0.00239 0.00239 2.06931 R22 2.81174 0.00068 0.00000 -0.01622 -0.01589 2.79585 R23 2.06581 0.00001 0.00000 -0.00620 -0.00620 2.05961 R24 2.68562 -0.00906 0.00000 -0.07085 -0.07113 2.61449 R25 2.30923 -0.00617 0.00000 -0.00489 -0.00489 2.30433 A1 1.98013 -0.00003 0.00000 0.01597 0.01487 1.99500 A2 1.91609 0.00017 0.00000 -0.00895 -0.00869 1.90740 A3 1.88205 0.00013 0.00000 -0.00269 -0.00224 1.87981 A4 1.91985 -0.00024 0.00000 -0.00382 -0.00375 1.91610 A5 1.90702 -0.00010 0.00000 -0.00659 -0.00597 1.90104 A6 1.85407 0.00009 0.00000 0.00548 0.00529 1.85935 A7 2.10855 -0.00041 0.00000 -0.00974 -0.01003 2.09852 A8 2.02198 0.00062 0.00000 -0.01849 -0.01842 2.00356 A9 1.65061 -0.00044 0.00000 0.02767 0.02632 1.67693 A10 2.09097 -0.00034 0.00000 0.01666 0.01635 2.10732 A11 1.67530 0.00046 0.00000 -0.01896 -0.01842 1.65688 A12 1.71519 0.00031 0.00000 0.02314 0.02416 1.73935 A13 2.06072 0.00095 0.00000 0.00392 0.00370 2.06442 A14 2.10476 -0.00051 0.00000 0.00111 0.00122 2.10598 A15 2.10464 -0.00044 0.00000 -0.00214 -0.00219 2.10244 A16 2.05684 0.00017 0.00000 0.01805 0.01818 2.07502 A17 2.10449 -0.00015 0.00000 -0.01072 -0.01077 2.09372 A18 2.10927 -0.00004 0.00000 -0.00589 -0.00605 2.10322 A19 2.08540 -0.00101 0.00000 0.02122 0.01903 2.10443 A20 2.09712 0.00001 0.00000 -0.01728 -0.01799 2.07913 A21 1.70664 -0.00014 0.00000 -0.01913 -0.01876 1.68787 A22 2.02207 0.00102 0.00000 0.01835 0.01964 2.04170 A23 1.66572 0.00000 0.00000 -0.07864 -0.07895 1.58678 A24 1.71037 0.00010 0.00000 0.04451 0.04562 1.75599 A25 1.97335 0.00013 0.00000 0.00361 0.00212 1.97548 A26 1.92085 0.00000 0.00000 -0.00707 -0.00715 1.91370 A27 1.90877 -0.00041 0.00000 0.00091 0.00175 1.91052 A28 1.92593 0.00000 0.00000 -0.00971 -0.00913 1.91679 A29 1.87284 0.00015 0.00000 0.01250 0.01278 1.88562 A30 1.85784 0.00013 0.00000 0.00018 0.00000 1.85784 A31 1.89804 0.00138 0.00000 0.00820 0.00794 1.90598 A32 2.35029 0.00041 0.00000 -0.00236 -0.00225 2.34805 A33 2.03483 -0.00179 0.00000 -0.00579 -0.00567 2.02916 A34 1.78300 0.00091 0.00000 0.04434 0.04630 1.82930 A35 1.86362 0.00053 0.00000 0.03073 0.02842 1.89203 A36 1.54119 -0.00017 0.00000 0.01042 0.01136 1.55255 A37 1.87591 -0.00277 0.00000 -0.03523 -0.03517 1.84074 A38 2.09661 0.00129 0.00000 -0.02100 -0.02266 2.07395 A39 2.19204 0.00101 0.00000 0.01408 0.01189 2.20393 A40 1.88623 -0.00010 0.00000 -0.03127 -0.03328 1.85295 A41 1.71985 0.00093 0.00000 -0.03332 -0.03241 1.68745 A42 1.56542 -0.00029 0.00000 -0.03388 -0.03233 1.53309 A43 1.86829 -0.00119 0.00000 0.01050 0.01032 1.87860 A44 2.20012 0.00017 0.00000 0.00456 0.00110 2.20122 A45 2.10138 0.00086 0.00000 0.03595 0.03384 2.13521 A46 1.89330 0.00350 0.00000 0.02804 0.02824 1.92153 A47 2.34935 0.00123 0.00000 0.01237 0.01211 2.36146 A48 2.04053 -0.00473 0.00000 -0.04050 -0.04069 1.99984 A49 1.88875 -0.00091 0.00000 -0.01116 -0.01182 1.87694 D1 0.47519 0.00042 0.00000 0.02466 0.02492 0.50011 D2 -3.03727 -0.00001 0.00000 -0.00517 -0.00438 -3.04165 D3 -1.26597 0.00023 0.00000 0.03168 0.03239 -1.23358 D4 2.63104 0.00021 0.00000 0.02437 0.02404 2.65508 D5 -0.88141 -0.00022 0.00000 -0.00546 -0.00526 -0.88668 D6 0.88988 0.00002 0.00000 0.03139 0.03151 0.92140 D7 -1.63936 0.00047 0.00000 0.02469 0.02454 -1.61482 D8 1.13137 0.00004 0.00000 -0.00515 -0.00477 1.12660 D9 2.90267 0.00028 0.00000 0.03170 0.03201 2.93468 D10 0.11962 -0.00017 0.00000 -0.08126 -0.08145 0.03817 D11 2.28214 -0.00008 0.00000 -0.09669 -0.09719 2.18494 D12 -1.96596 -0.00016 0.00000 -0.10001 -0.10029 -2.06625 D13 -2.03417 -0.00019 0.00000 -0.07819 -0.07794 -2.11211 D14 0.12834 -0.00010 0.00000 -0.09362 -0.09368 0.03466 D15 2.16343 -0.00018 0.00000 -0.09694 -0.09677 2.06665 D16 2.22009 -0.00010 0.00000 -0.07882 -0.07876 2.14133 D17 -1.90059 -0.00001 0.00000 -0.09425 -0.09450 -1.99508 D18 0.13450 -0.00009 0.00000 -0.09757 -0.09759 0.03691 D19 -0.57360 -0.00029 0.00000 0.01941 0.01948 -0.55412 D20 2.73996 -0.00020 0.00000 0.00077 0.00085 2.74081 D21 2.95333 -0.00004 0.00000 0.05803 0.05822 3.01155 D22 -0.01630 0.00005 0.00000 0.03939 0.03958 0.02329 D23 1.15373 -0.00061 0.00000 0.03839 0.03720 1.19093 D24 -1.81590 -0.00052 0.00000 0.01975 0.01857 -1.79733 D25 3.00396 -0.00189 0.00000 -0.10644 -0.10668 2.89728 D26 1.03697 0.00060 0.00000 -0.09705 -0.09888 0.93809 D27 -1.17641 -0.00052 0.00000 -0.12149 -0.12199 -1.29840 D28 0.88039 -0.00147 0.00000 -0.09828 -0.09782 0.78257 D29 -1.08660 0.00102 0.00000 -0.08890 -0.09003 -1.17662 D30 2.98321 -0.00010 0.00000 -0.11333 -0.11314 2.87007 D31 -1.23757 -0.00129 0.00000 -0.11593 -0.11531 -1.35287 D32 3.07863 0.00119 0.00000 -0.10655 -0.10751 2.97112 D33 0.86525 0.00008 0.00000 -0.13098 -0.13062 0.73463 D34 0.01641 -0.00008 0.00000 0.00687 0.00629 0.02270 D35 -2.95683 0.00010 0.00000 -0.00218 -0.00246 -2.95929 D36 2.98605 -0.00017 0.00000 0.02584 0.02523 3.01129 D37 0.01281 0.00001 0.00000 0.01679 0.01648 0.02929 D38 0.61254 0.00012 0.00000 -0.06404 -0.06444 0.54810 D39 -2.96158 0.00041 0.00000 -0.00134 -0.00168 -2.96326 D40 -1.14655 0.00045 0.00000 0.03464 0.03556 -1.11099 D41 -2.69789 -0.00008 0.00000 -0.05544 -0.05610 -2.75399 D42 0.01118 0.00022 0.00000 0.00725 0.00666 0.01784 D43 1.82620 0.00025 0.00000 0.04323 0.04391 1.87011 D44 -0.66053 0.00041 0.00000 0.10820 0.10814 -0.55239 D45 -2.82026 0.00032 0.00000 0.12220 0.12280 -2.69746 D46 1.44561 0.00008 0.00000 0.12006 0.12050 1.56611 D47 2.89558 0.00033 0.00000 0.05678 0.05574 2.95132 D48 0.73585 0.00025 0.00000 0.07077 0.07041 0.80626 D49 -1.28146 0.00000 0.00000 0.06864 0.06810 -1.21337 D50 1.12195 0.00002 0.00000 0.04339 0.04210 1.16405 D51 -1.03778 -0.00007 0.00000 0.05738 0.05676 -0.98102 D52 -3.05509 -0.00031 0.00000 0.05524 0.05446 -3.00064 D53 0.92798 -0.00043 0.00000 -0.09740 -0.09540 0.83258 D54 -1.01194 0.00051 0.00000 -0.08628 -0.08552 -1.09747 D55 -3.11898 -0.00039 0.00000 -0.11418 -0.11325 3.05095 D56 -1.18036 0.00063 0.00000 -0.09855 -0.09783 -1.27819 D57 -3.12028 0.00158 0.00000 -0.08742 -0.08796 3.07494 D58 1.05586 0.00067 0.00000 -0.11533 -0.11569 0.94018 D59 3.05880 -0.00043 0.00000 -0.10909 -0.10783 2.95097 D60 1.11888 0.00052 0.00000 -0.09796 -0.09796 1.02092 D61 -0.98816 -0.00039 0.00000 -0.12586 -0.12569 -1.11385 D62 -1.98729 0.00050 0.00000 -0.01911 -0.01725 -2.00454 D63 -0.02948 0.00048 0.00000 0.02122 0.02041 -0.00907 D64 2.63496 -0.00019 0.00000 -0.05252 -0.05143 2.58353 D65 1.16261 0.00032 0.00000 -0.02668 -0.02520 1.13741 D66 3.12042 0.00030 0.00000 0.01364 0.01246 3.13288 D67 -0.49832 -0.00037 0.00000 -0.06010 -0.05938 -0.55770 D68 0.01856 -0.00042 0.00000 -0.03725 -0.03628 -0.01773 D69 -3.12965 -0.00027 0.00000 -0.03122 -0.02996 3.12358 D70 0.09277 -0.00079 0.00000 0.09738 0.09739 0.19015 D71 1.93015 -0.00028 0.00000 0.05150 0.05191 1.98206 D72 -1.71072 -0.00042 0.00000 0.16617 0.16639 -1.54433 D73 -1.80965 -0.00088 0.00000 0.04881 0.04826 -1.76139 D74 0.02773 -0.00037 0.00000 0.00293 0.00279 0.03052 D75 2.67005 -0.00050 0.00000 0.11761 0.11726 2.78731 D76 1.84229 -0.00016 0.00000 0.14113 0.14085 1.98314 D77 -2.60351 0.00034 0.00000 0.09525 0.09538 -2.50813 D78 0.03881 0.00021 0.00000 0.20992 0.20985 0.24866 D79 1.93718 -0.00005 0.00000 -0.07051 -0.07227 1.86491 D80 -1.20853 -0.00016 0.00000 -0.09800 -0.09912 -1.30765 D81 -0.01710 0.00003 0.00000 -0.02657 -0.02658 -0.04368 D82 3.12037 -0.00008 0.00000 -0.05406 -0.05343 3.06694 D83 -2.69331 0.00034 0.00000 -0.12324 -0.12489 -2.81820 D84 0.44417 0.00023 0.00000 -0.15073 -0.15175 0.29242 D85 -0.00136 0.00025 0.00000 0.03938 0.03859 0.03723 D86 -3.13967 0.00033 0.00000 0.06122 0.05926 -3.08041 Item Value Threshold Converged? Maximum Force 0.009061 0.000450 NO RMS Force 0.001242 0.000300 NO Maximum Displacement 0.265028 0.001800 NO RMS Displacement 0.073024 0.001200 NO Predicted change in Energy=-1.606064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.099505 -0.574569 0.436234 2 6 0 -0.185939 -1.203383 0.873484 3 6 0 -1.379844 -0.861143 0.250337 4 6 0 -1.519559 0.438025 -0.244835 5 6 0 -0.456098 1.321458 -0.119646 6 6 0 0.946718 0.825866 -0.145972 7 1 0 1.813879 -0.550316 1.302164 8 1 0 -0.075347 -2.174097 1.385975 9 1 0 -2.242495 -1.544032 0.276476 10 1 0 -2.503969 0.793303 -0.586467 11 1 0 -0.614128 2.386764 -0.350414 12 1 0 1.613380 1.539921 0.408048 13 1 0 1.296839 0.827620 -1.215286 14 1 0 1.561471 -1.244960 -0.341584 15 6 0 -1.920967 -0.188277 2.939676 16 6 0 -0.488182 0.043423 2.540606 17 6 0 -0.430098 1.383638 2.110116 18 6 0 -1.778239 1.968415 2.281803 19 8 0 -2.657346 1.007407 2.748474 20 1 0 0.301502 -0.502789 3.067060 21 1 0 0.467482 1.998051 2.041413 22 8 0 -2.267770 3.075666 2.135877 23 8 0 -2.543627 -1.141159 3.370309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496316 0.000000 3 C 2.502769 1.389550 0.000000 4 C 2.889412 2.392363 1.397338 0.000000 5 C 2.514721 2.726557 2.398737 1.388191 0.000000 6 C 1.524312 2.537727 2.901026 2.498543 1.488018 7 H 1.122833 2.146983 3.376806 3.805500 3.267702 8 H 2.200176 1.103251 2.171459 3.401246 3.825019 9 H 3.483439 2.168383 1.100540 2.173236 3.399876 10 H 3.987733 3.389907 2.168199 1.100907 2.165789 11 H 3.510676 3.817123 3.390593 2.151403 1.101410 12 H 2.176219 3.313593 3.840490 3.384632 2.146841 13 H 2.175453 3.269032 3.487778 3.004273 2.125345 14 H 1.125982 2.128746 3.024734 3.512057 3.272054 15 C 3.942042 2.882692 2.824555 3.270244 3.712760 16 C 2.707590 2.103609 2.618900 2.996353 2.951499 17 C 2.996021 2.877768 3.065915 2.761685 2.230780 18 C 4.260787 3.818257 3.505991 2.965284 2.816659 19 O 4.686473 3.809335 3.371080 3.252484 3.629082 20 H 2.750128 2.353764 3.299889 3.894873 3.749257 21 H 3.097487 3.469899 3.846499 3.407190 2.445599 22 O 5.248957 4.923202 4.454452 3.631082 3.383310 23 O 4.711924 3.434632 3.341710 4.075758 4.754160 6 7 8 9 10 6 C 0.000000 7 H 2.177830 0.000000 8 H 3.520122 2.492561 0.000000 9 H 3.995743 4.300428 2.514857 0.000000 10 H 3.478841 4.900617 4.312098 2.505229 0.000000 11 H 2.216853 4.153633 4.909866 4.300666 2.483211 12 H 1.123054 2.282265 4.195482 4.939216 4.301053 13 H 1.125176 2.916092 4.202351 4.514086 3.852626 14 H 2.168987 1.802261 2.554785 3.865437 4.554369 15 C 4.332820 4.094093 3.124706 3.005676 3.706356 16 C 3.144656 2.680625 2.533969 3.274739 3.795300 17 C 2.701234 3.070570 3.647973 3.901060 3.452679 18 C 3.824252 4.495221 4.567577 4.071137 3.183480 19 O 4.626020 4.950775 4.317996 3.576691 3.345324 20 H 3.536270 2.324737 2.400277 3.917073 4.785266 21 H 2.527516 2.975474 4.258061 4.796387 4.145683 22 O 4.538873 5.522924 5.738387 4.979922 3.560355 23 O 5.330660 4.859442 3.331209 3.134452 4.404519 11 12 13 14 15 11 H 0.000000 12 H 2.500839 0.000000 13 H 2.613566 1.800774 0.000000 14 H 4.233524 2.884477 2.264724 0.000000 15 C 4.377597 4.678398 5.352573 4.900063 0.000000 16 C 3.723588 3.347218 4.231784 3.764043 1.505262 17 C 2.663519 2.664068 3.788109 4.109344 2.319865 18 C 2.908391 3.898415 4.794492 5.325561 2.259311 19 O 3.959858 4.899006 5.601723 5.693859 1.417205 20 H 4.568043 3.600560 4.593383 3.709068 2.248224 21 H 2.653642 2.047155 3.558628 4.170444 3.360297 22 O 3.064435 4.517436 5.384278 6.282413 3.379303 23 O 5.478411 5.765751 6.297059 5.535409 1.217019 16 17 18 19 20 16 C 0.000000 17 C 1.408855 0.000000 18 C 2.331700 1.479501 0.000000 19 O 2.382803 2.347272 1.383528 0.000000 20 H 1.095034 2.238211 3.323973 3.337210 0.000000 21 H 2.232276 1.089896 2.258745 3.353485 2.708081 22 O 3.539102 2.498132 1.219401 2.191972 4.502622 23 O 2.513264 3.525577 3.382324 2.239631 2.931592 21 22 23 21 H 0.000000 22 O 2.941392 0.000000 23 O 4.548339 4.402446 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.419781 -0.558891 -0.646651 2 6 0 -1.393081 -1.367709 0.081816 3 6 0 -0.897475 -0.931794 1.304600 4 6 0 -0.803892 0.444315 1.528477 5 6 0 -1.232909 1.315845 0.536785 6 6 0 -2.350023 0.938657 -0.370950 7 1 0 -2.325917 -0.747059 -1.749617 8 1 0 -1.371296 -2.437629 -0.186436 9 1 0 -0.454866 -1.644329 2.017047 10 1 0 -0.260675 0.822549 2.408165 11 1 0 -1.007931 2.389748 0.632824 12 1 0 -2.257847 1.497269 -1.340850 13 1 0 -3.312943 1.278098 0.101899 14 1 0 -3.434777 -0.939366 -0.341927 15 6 0 1.460912 -1.118662 -0.238515 16 6 0 0.256752 -0.690513 -1.033814 17 6 0 0.267095 0.717952 -1.002335 18 6 0 1.466874 1.140626 -0.246821 19 8 0 2.146999 0.031771 0.224367 20 1 0 -0.075363 -1.317520 -1.867878 21 1 0 -0.245833 1.379962 -1.699847 22 8 0 1.989700 2.208773 0.022724 23 8 0 1.940877 -2.193129 0.071791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2648047 0.8577999 0.6532598 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 469.0901199959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999686 -0.023675 -0.000229 0.008227 Ang= -2.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.483428935569E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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 -0.000551467 -0.000743713 -0.000180489 2 6 0.006377464 0.000337808 -0.001826524 3 6 -0.002055657 -0.002075833 -0.002888485 4 6 -0.000734170 0.002154681 -0.001624050 5 6 -0.000959081 -0.001287543 -0.000603030 6 6 -0.000354687 -0.001977566 0.001192021 7 1 0.000234988 0.000195252 -0.000166488 8 1 -0.001720374 0.000141388 0.000109004 9 1 -0.000498297 0.000194248 0.000319674 10 1 -0.000224488 0.000004205 -0.000104803 11 1 0.001470363 0.001126146 0.001790027 12 1 0.001229326 0.000006990 -0.001510059 13 1 -0.000390103 -0.000333964 -0.000306537 14 1 -0.000558372 -0.000071569 0.000279340 15 6 0.003394871 0.002025410 -0.003357243 16 6 -0.007935326 0.005580439 0.009191699 17 6 0.003278222 -0.004117962 -0.003107429 18 6 0.008877115 0.013566437 -0.005323500 19 8 -0.006606768 -0.026877287 0.009828732 20 1 0.000698657 0.000025059 -0.001683415 21 1 -0.000861660 0.002236573 0.002281639 22 8 0.000186117 0.012879183 -0.004404347 23 8 -0.002296671 -0.002988383 0.002094264 ------------------------------------------------------------------- Cartesian Forces: Max 0.026877287 RMS 0.004974878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025044941 RMS 0.002755418 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 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 --- -0.04905 0.00084 0.00188 0.00821 0.00906 Eigenvalues --- 0.01128 0.01211 0.01468 0.01915 0.02186 Eigenvalues --- 0.02436 0.03018 0.03161 0.03316 0.03605 Eigenvalues --- 0.03707 0.03770 0.03951 0.04038 0.04087 Eigenvalues --- 0.04296 0.04509 0.04806 0.05370 0.05379 Eigenvalues --- 0.06272 0.06674 0.06910 0.07061 0.07463 Eigenvalues --- 0.08421 0.09610 0.09942 0.10403 0.10978 Eigenvalues --- 0.12154 0.14364 0.15274 0.17072 0.22219 Eigenvalues --- 0.23488 0.28541 0.29634 0.30742 0.32525 Eigenvalues --- 0.34710 0.36123 0.37703 0.40046 0.40050 Eigenvalues --- 0.40160 0.40565 0.40733 0.41111 0.41288 Eigenvalues --- 0.43177 0.44459 0.45482 0.51766 0.52972 Eigenvalues --- 0.64405 0.94679 0.966891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D44 D38 1 0.56594 0.54560 0.15583 0.14308 -0.13782 D19 D83 D77 D20 D76 1 0.12789 -0.12770 -0.12464 0.11658 -0.10787 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05961 -0.03571 0.00275 -0.04905 2 R2 0.00315 -0.00195 0.00014 0.00084 3 R3 0.00046 0.00221 -0.00210 0.00188 4 R4 0.00049 0.00255 0.00020 0.00821 5 R5 0.02793 -0.04907 -0.00055 0.00906 6 R6 0.00029 -0.00606 -0.00056 0.01128 7 R7 -0.44586 0.56594 -0.00082 0.01211 8 R8 -0.01874 0.07390 -0.00049 0.01468 9 R9 0.00027 0.00301 -0.00132 0.01915 10 R10 0.13202 -0.09059 -0.00080 0.02186 11 R11 0.00027 0.00243 -0.00032 0.02436 12 R12 -0.06539 -0.02102 0.00222 0.03018 13 R13 0.00027 -0.00010 0.00112 0.03161 14 R14 -0.42125 0.54560 -0.00103 0.03316 15 R15 0.00046 -0.00089 0.00095 0.03605 16 R16 0.00048 0.00350 0.00076 0.03707 17 R17 0.00961 -0.00414 -0.00071 0.03770 18 R18 0.01580 0.00601 -0.00016 0.03951 19 R19 -0.00036 0.00129 0.00078 0.04038 20 R20 0.08911 -0.10450 0.00096 0.04087 21 R21 0.00022 -0.00926 -0.00015 0.04296 22 R22 -0.01433 -0.00544 0.00091 0.04509 23 R23 0.00017 -0.00585 0.00038 0.04806 24 R24 -0.00412 0.00653 -0.00124 0.05370 25 R25 -0.00034 0.00229 0.00049 0.05379 26 A1 0.05074 0.02018 -0.00021 0.06272 27 A2 -0.02341 -0.00589 0.00084 0.06674 28 A3 -0.00680 -0.00408 0.00038 0.06910 29 A4 -0.01475 0.00480 -0.00024 0.07061 30 A5 -0.01477 -0.01308 0.00202 0.07463 31 A6 0.00655 -0.00375 0.00143 0.08421 32 A7 0.00679 0.01755 -0.00311 0.09610 33 A8 -0.03292 0.01510 -0.00019 0.09942 34 A9 -0.00249 -0.03404 0.00026 0.10403 35 A10 0.02976 0.02557 0.00200 0.10978 36 A11 -0.02503 -0.05765 -0.00176 0.12154 37 A12 0.01974 -0.05111 0.00084 0.14364 38 A13 -0.05405 0.01919 -0.00061 0.15274 39 A14 0.02869 0.01462 0.00060 0.17072 40 A15 0.02439 -0.03189 -0.01518 0.22219 41 A16 0.03859 0.01366 -0.01730 0.23488 42 A17 -0.01807 -0.02476 0.00307 0.28541 43 A18 -0.02139 0.01723 0.00541 0.29634 44 A19 0.00022 0.03480 -0.01141 0.30742 45 A20 -0.02817 0.00099 0.00326 0.32525 46 A21 0.00040 -0.06053 0.00903 0.34710 47 A22 0.03226 0.00666 0.00275 0.36123 48 A23 -0.02292 -0.04356 -0.00078 0.37703 49 A24 0.01227 -0.01097 0.00057 0.40046 50 A25 -0.04340 0.02204 0.00064 0.40050 51 A26 0.00797 0.01006 0.00019 0.40160 52 A27 0.01756 -0.02962 -0.00465 0.40565 53 A28 0.01824 0.01182 -0.00186 0.40733 54 A29 0.00792 -0.02143 0.00065 0.41111 55 A30 -0.00609 0.00542 -0.00113 0.41288 56 A31 0.01761 -0.01290 0.00215 0.43177 57 A32 -0.00813 0.00404 -0.00075 0.44459 58 A33 -0.00949 0.00886 -0.00161 0.45482 59 A34 0.09221 -0.04311 -0.00023 0.51766 60 A35 -0.00151 -0.03219 0.00574 0.52972 61 A36 -0.06726 -0.07482 0.00392 0.64405 62 A37 -0.04331 0.01994 -0.00805 0.94679 63 A38 -0.00148 0.00916 0.01457 0.96689 64 A39 0.04064 0.06234 0.000001000.00000 65 A40 0.04131 -0.00662 0.000001000.00000 66 A41 -0.08548 -0.01780 0.000001000.00000 67 A42 0.05020 -0.09714 0.000001000.00000 68 A43 0.02336 0.01524 0.000001000.00000 69 A44 -0.03928 0.04162 0.000001000.00000 70 A45 0.00985 -0.00694 0.000001000.00000 71 A46 -0.00855 -0.00818 0.000001000.00000 72 A47 0.00500 0.00285 0.000001000.00000 73 A48 0.00405 0.00583 0.000001000.00000 74 A49 0.01175 -0.01333 0.000001000.00000 75 D1 0.00719 -0.10760 0.000001000.00000 76 D2 0.02309 0.04842 0.000001000.00000 77 D3 0.03674 -0.02272 0.000001000.00000 78 D4 0.00619 -0.09137 0.000001000.00000 79 D5 0.02209 0.06465 0.000001000.00000 80 D6 0.03574 -0.00648 0.000001000.00000 81 D7 -0.00189 -0.10104 0.000001000.00000 82 D8 0.01401 0.05497 0.000001000.00000 83 D9 0.02765 -0.01616 0.000001000.00000 84 D10 -0.01815 -0.02776 0.000001000.00000 85 D11 -0.01915 0.01055 0.000001000.00000 86 D12 -0.01185 0.00584 0.000001000.00000 87 D13 -0.01274 -0.03837 0.000001000.00000 88 D14 -0.01373 -0.00006 0.000001000.00000 89 D15 -0.00644 -0.00478 0.000001000.00000 90 D16 -0.00392 -0.02909 0.000001000.00000 91 D17 -0.00491 0.00922 0.000001000.00000 92 D18 0.00239 0.00450 0.000001000.00000 93 D19 0.08547 0.12789 0.000001000.00000 94 D20 0.09063 0.11658 0.000001000.00000 95 D21 0.08335 -0.03491 0.000001000.00000 96 D22 0.08852 -0.04622 0.000001000.00000 97 D23 0.06865 0.05631 0.000001000.00000 98 D24 0.07381 0.04500 0.000001000.00000 99 D25 -0.10596 -0.01769 0.000001000.00000 100 D26 -0.09928 -0.00658 0.000001000.00000 101 D27 -0.11534 -0.03569 0.000001000.00000 102 D28 -0.10805 -0.01977 0.000001000.00000 103 D29 -0.10137 -0.00866 0.000001000.00000 104 D30 -0.11743 -0.03776 0.000001000.00000 105 D31 -0.13661 -0.02077 0.000001000.00000 106 D32 -0.12993 -0.00966 0.000001000.00000 107 D33 -0.14599 -0.03876 0.000001000.00000 108 D34 -0.10341 -0.00230 0.000001000.00000 109 D35 -0.09531 -0.04714 0.000001000.00000 110 D36 -0.10816 0.01321 0.000001000.00000 111 D37 -0.10006 -0.03162 0.000001000.00000 112 D38 0.08974 -0.13782 0.000001000.00000 113 D39 0.10963 -0.00626 0.000001000.00000 114 D40 0.11636 -0.05608 0.000001000.00000 115 D41 0.08195 -0.09669 0.000001000.00000 116 D42 0.10184 0.03488 0.000001000.00000 117 D43 0.10857 -0.01494 0.000001000.00000 118 D44 -0.00273 0.14308 0.000001000.00000 119 D45 0.00403 0.10566 0.000001000.00000 120 D46 -0.00288 0.10482 0.000001000.00000 121 D47 -0.01000 0.01557 0.000001000.00000 122 D48 -0.00324 -0.02185 0.000001000.00000 123 D49 -0.01016 -0.02269 0.000001000.00000 124 D50 -0.01597 0.04996 0.000001000.00000 125 D51 -0.00921 0.01254 0.000001000.00000 126 D52 -0.01613 0.01170 0.000001000.00000 127 D53 -0.09431 0.01868 0.000001000.00000 128 D54 -0.09867 0.01026 0.000001000.00000 129 D55 -0.11184 0.02893 0.000001000.00000 130 D56 -0.09121 -0.00471 0.000001000.00000 131 D57 -0.09557 -0.01313 0.000001000.00000 132 D58 -0.10874 0.00554 0.000001000.00000 133 D59 -0.12063 -0.00067 0.000001000.00000 134 D60 -0.12499 -0.00909 0.000001000.00000 135 D61 -0.13816 0.00958 0.000001000.00000 136 D62 0.08836 -0.00496 0.000001000.00000 137 D63 0.10771 -0.05090 0.000001000.00000 138 D64 0.11468 0.10632 0.000001000.00000 139 D65 0.10758 -0.00515 0.000001000.00000 140 D66 0.12693 -0.05109 0.000001000.00000 141 D67 0.13390 0.10613 0.000001000.00000 142 D68 -0.08879 0.05785 0.000001000.00000 143 D69 -0.10407 0.05800 0.000001000.00000 144 D70 0.07240 -0.01258 0.000001000.00000 145 D71 0.00210 -0.02934 0.000001000.00000 146 D72 -0.00939 0.10221 0.000001000.00000 147 D73 -0.01162 0.04104 0.000001000.00000 148 D74 -0.08193 0.02428 0.000001000.00000 149 D75 -0.09342 0.15583 0.000001000.00000 150 D76 0.00162 -0.10787 0.000001000.00000 151 D77 -0.06868 -0.12464 0.000001000.00000 152 D78 -0.08017 0.00691 0.000001000.00000 153 D79 0.04916 0.00030 0.000001000.00000 154 D80 0.07166 0.02249 0.000001000.00000 155 D81 0.03154 0.01056 0.000001000.00000 156 D82 0.05404 0.03275 0.000001000.00000 157 D83 0.05586 -0.12770 0.000001000.00000 158 D84 0.07836 -0.10551 0.000001000.00000 159 D85 0.03720 -0.04351 0.000001000.00000 160 D86 0.01972 -0.06068 0.000001000.00000 RFO step: Lambda0=1.537218581D-04 Lambda=-4.97874222D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04139753 RMS(Int)= 0.00078848 Iteration 2 RMS(Cart)= 0.00105376 RMS(Int)= 0.00021342 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00021342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82763 -0.00186 0.00000 -0.00840 -0.00831 2.81931 R2 2.88053 -0.00164 0.00000 -0.00512 -0.00484 2.87569 R3 2.12185 0.00003 0.00000 -0.00036 -0.00036 2.12149 R4 2.12780 -0.00038 0.00000 0.00011 0.00011 2.12791 R5 2.62587 0.00341 0.00000 0.01215 0.01205 2.63792 R6 2.08484 -0.00025 0.00000 -0.00061 -0.00061 2.08423 R7 3.97524 0.00451 0.00000 0.04486 0.04492 4.02017 R8 2.64059 0.00160 0.00000 -0.00032 -0.00048 2.64011 R9 2.07972 0.00028 0.00000 -0.00022 -0.00022 2.07950 R10 2.62330 0.00050 0.00000 0.00783 0.00779 2.63109 R11 2.08041 0.00023 0.00000 -0.00027 -0.00027 2.08014 R12 2.81195 0.00078 0.00000 0.00446 0.00459 2.81654 R13 2.08136 0.00050 0.00000 0.00086 0.00086 2.08222 R14 4.21556 0.00149 0.00000 -0.06886 -0.06899 4.14657 R15 2.12226 -0.00001 0.00000 -0.00055 -0.00055 2.12172 R16 2.12627 0.00017 0.00000 0.00089 0.00089 2.12717 R17 2.84453 -0.00334 0.00000 -0.02177 -0.02182 2.82271 R18 2.67813 -0.00516 0.00000 -0.03023 -0.03041 2.64772 R19 2.29983 0.00426 0.00000 0.00766 0.00766 2.30749 R20 2.66235 0.00235 0.00000 0.00261 0.00265 2.66500 R21 2.06931 -0.00032 0.00000 -0.00150 -0.00150 2.06781 R22 2.79585 0.00194 0.00000 0.01144 0.01157 2.80742 R23 2.05961 0.00041 0.00000 0.00323 0.00323 2.06284 R24 2.61449 0.02504 0.00000 0.07127 0.07121 2.68570 R25 2.30433 0.01215 0.00000 0.00266 0.00266 2.30699 A1 1.99500 0.00044 0.00000 -0.00674 -0.00692 1.98808 A2 1.90740 0.00047 0.00000 0.01227 0.01230 1.91970 A3 1.87981 -0.00082 0.00000 -0.00695 -0.00686 1.87295 A4 1.91610 -0.00074 0.00000 -0.00238 -0.00232 1.91378 A5 1.90104 0.00052 0.00000 0.00486 0.00489 1.90593 A6 1.85935 0.00011 0.00000 -0.00082 -0.00083 1.85852 A7 2.09852 -0.00004 0.00000 -0.00200 -0.00213 2.09639 A8 2.00356 -0.00011 0.00000 0.01650 0.01670 2.02026 A9 1.67693 0.00207 0.00000 0.01205 0.01171 1.68864 A10 2.10732 -0.00013 0.00000 -0.01671 -0.01679 2.09054 A11 1.65688 -0.00061 0.00000 0.00265 0.00279 1.65967 A12 1.73935 -0.00071 0.00000 -0.00917 -0.00913 1.73022 A13 2.06442 -0.00102 0.00000 -0.00286 -0.00293 2.06149 A14 2.10598 0.00075 0.00000 0.00164 0.00169 2.10767 A15 2.10244 0.00023 0.00000 0.00045 0.00045 2.10289 A16 2.07502 -0.00045 0.00000 -0.00741 -0.00743 2.06759 A17 2.09372 0.00018 0.00000 0.00450 0.00450 2.09822 A18 2.10322 0.00028 0.00000 0.00236 0.00235 2.10557 A19 2.10443 -0.00026 0.00000 -0.01001 -0.01024 2.09418 A20 2.07913 0.00047 0.00000 0.01020 0.00996 2.08908 A21 1.68787 -0.00004 0.00000 0.00154 0.00162 1.68949 A22 2.04170 -0.00035 0.00000 -0.00504 -0.00464 2.03707 A23 1.58678 0.00153 0.00000 0.03946 0.03933 1.62610 A24 1.75599 -0.00115 0.00000 -0.02840 -0.02812 1.72787 A25 1.97548 0.00040 0.00000 0.00373 0.00358 1.97905 A26 1.91370 -0.00069 0.00000 0.00077 0.00070 1.91440 A27 1.91052 0.00038 0.00000 -0.00138 -0.00124 1.90928 A28 1.91679 0.00068 0.00000 0.00332 0.00340 1.92019 A29 1.88562 -0.00052 0.00000 -0.00400 -0.00399 1.88163 A30 1.85784 -0.00029 0.00000 -0.00294 -0.00296 1.85488 A31 1.90598 0.00028 0.00000 0.00332 0.00321 1.90920 A32 2.34805 0.00021 0.00000 -0.00122 -0.00118 2.34686 A33 2.02916 -0.00049 0.00000 -0.00211 -0.00207 2.02708 A34 1.82930 -0.00229 0.00000 -0.03364 -0.03319 1.79611 A35 1.89203 -0.00164 0.00000 -0.01450 -0.01499 1.87704 A36 1.55255 0.00114 0.00000 0.00633 0.00664 1.55918 A37 1.84074 0.00482 0.00000 0.01895 0.01891 1.85965 A38 2.07395 -0.00206 0.00000 0.00720 0.00686 2.08081 A39 2.20393 -0.00154 0.00000 -0.00354 -0.00396 2.19998 A40 1.85295 0.00051 0.00000 0.01963 0.01900 1.87195 A41 1.68745 -0.00126 0.00000 0.00752 0.00774 1.69519 A42 1.53309 0.00077 0.00000 0.01786 0.01813 1.55122 A43 1.87860 0.00142 0.00000 -0.00283 -0.00269 1.87592 A44 2.20122 -0.00034 0.00000 0.00361 0.00262 2.20384 A45 2.13521 -0.00122 0.00000 -0.01954 -0.01993 2.11528 A46 1.92153 -0.00846 0.00000 -0.02631 -0.02617 1.89537 A47 2.36146 -0.00270 0.00000 -0.00795 -0.00804 2.35342 A48 1.99984 0.01116 0.00000 0.03445 0.03437 2.03422 A49 1.87694 0.00194 0.00000 0.00717 0.00700 1.88394 D1 0.50011 0.00094 0.00000 0.02615 0.02621 0.52632 D2 -3.04165 0.00019 0.00000 0.01672 0.01672 -3.02493 D3 -1.23358 0.00041 0.00000 0.01611 0.01625 -1.21733 D4 2.65508 0.00064 0.00000 0.02767 0.02765 2.68274 D5 -0.88668 -0.00010 0.00000 0.01825 0.01816 -0.86851 D6 0.92140 0.00011 0.00000 0.01764 0.01769 0.93909 D7 -1.61482 0.00058 0.00000 0.02932 0.02931 -1.58551 D8 1.12660 -0.00017 0.00000 0.01990 0.01982 1.14643 D9 2.93468 0.00005 0.00000 0.01929 0.01935 2.95403 D10 0.03817 0.00015 0.00000 -0.00305 -0.00311 0.03506 D11 2.18494 0.00081 0.00000 0.00445 0.00437 2.18931 D12 -2.06625 0.00028 0.00000 0.00054 0.00049 -2.06576 D13 -2.11211 -0.00021 0.00000 -0.01246 -0.01245 -2.12456 D14 0.03466 0.00045 0.00000 -0.00496 -0.00497 0.02969 D15 2.06665 -0.00008 0.00000 -0.00886 -0.00885 2.05780 D16 2.14133 -0.00022 0.00000 -0.01291 -0.01294 2.12839 D17 -1.99508 0.00043 0.00000 -0.00541 -0.00546 -2.00054 D18 0.03691 -0.00010 0.00000 -0.00931 -0.00934 0.02757 D19 -0.55412 -0.00103 0.00000 -0.02074 -0.02075 -0.57486 D20 2.74081 -0.00074 0.00000 -0.01514 -0.01507 2.72573 D21 3.01155 -0.00024 0.00000 -0.01860 -0.01872 2.99282 D22 0.02329 0.00004 0.00000 -0.01301 -0.01305 0.01023 D23 1.19093 0.00102 0.00000 -0.00537 -0.00573 1.18520 D24 -1.79733 0.00131 0.00000 0.00023 -0.00006 -1.79739 D25 2.89728 0.00281 0.00000 0.04382 0.04390 2.94118 D26 0.93809 -0.00089 0.00000 0.04415 0.04361 0.98170 D27 -1.29840 0.00070 0.00000 0.04884 0.04874 -1.24967 D28 0.78257 0.00262 0.00000 0.04339 0.04356 0.82613 D29 -1.17662 -0.00109 0.00000 0.04373 0.04327 -1.13335 D30 2.87007 0.00051 0.00000 0.04841 0.04840 2.91847 D31 -1.35287 0.00306 0.00000 0.06195 0.06211 -1.29076 D32 2.97112 -0.00065 0.00000 0.06228 0.06182 3.03294 D33 0.73463 0.00094 0.00000 0.06697 0.06694 0.80157 D34 0.02270 0.00013 0.00000 -0.01144 -0.01158 0.01112 D35 -2.95929 0.00000 0.00000 -0.00781 -0.00781 -2.96710 D36 3.01129 -0.00010 0.00000 -0.01692 -0.01713 2.99416 D37 0.02929 -0.00024 0.00000 -0.01329 -0.01335 0.01594 D38 0.54810 0.00056 0.00000 0.03135 0.03131 0.57941 D39 -2.96326 0.00006 0.00000 0.01546 0.01557 -2.94769 D40 -1.11099 -0.00117 0.00000 -0.01420 -0.01389 -1.12488 D41 -2.75399 0.00068 0.00000 0.02790 0.02771 -2.72628 D42 0.01784 0.00019 0.00000 0.01200 0.01197 0.02981 D43 1.87011 -0.00105 0.00000 -0.01765 -0.01748 1.85262 D44 -0.55239 -0.00125 0.00000 -0.02563 -0.02558 -0.57798 D45 -2.69746 -0.00115 0.00000 -0.03174 -0.03159 -2.72905 D46 1.56611 -0.00087 0.00000 -0.02779 -0.02766 1.53845 D47 2.95132 -0.00093 0.00000 -0.01323 -0.01334 2.93798 D48 0.80626 -0.00083 0.00000 -0.01933 -0.01935 0.78691 D49 -1.21337 -0.00056 0.00000 -0.01538 -0.01541 -1.22878 D50 1.16405 -0.00040 0.00000 -0.00121 -0.00154 1.16250 D51 -0.98102 -0.00030 0.00000 -0.00731 -0.00755 -0.98857 D52 -3.00064 -0.00002 0.00000 -0.00336 -0.00362 -3.00426 D53 0.83258 0.00094 0.00000 0.05018 0.05061 0.88318 D54 -1.09747 -0.00024 0.00000 0.04594 0.04603 -1.05144 D55 3.05095 0.00094 0.00000 0.06335 0.06354 3.11449 D56 -1.27819 0.00099 0.00000 0.05437 0.05455 -1.22365 D57 3.07494 -0.00020 0.00000 0.05013 0.04997 3.12491 D58 0.94018 0.00098 0.00000 0.06754 0.06748 1.00766 D59 2.95097 0.00114 0.00000 0.05416 0.05456 3.00553 D60 1.02092 -0.00004 0.00000 0.04992 0.04998 1.07091 D61 -1.11385 0.00113 0.00000 0.06733 0.06750 -1.04635 D62 -2.00454 0.00011 0.00000 0.01758 0.01801 -1.98654 D63 -0.00907 -0.00069 0.00000 -0.00499 -0.00520 -0.01426 D64 2.58353 0.00080 0.00000 0.02740 0.02751 2.61104 D65 1.13741 0.00045 0.00000 0.02799 0.02839 1.16579 D66 3.13288 -0.00035 0.00000 0.00543 0.00519 3.13807 D67 -0.55770 0.00114 0.00000 0.03782 0.03789 -0.51981 D68 -0.01773 0.00055 0.00000 0.00869 0.00894 -0.00878 D69 3.12358 0.00028 0.00000 0.00041 0.00069 3.12427 D70 0.19015 0.00035 0.00000 -0.05075 -0.05080 0.13935 D71 1.98206 -0.00033 0.00000 -0.03575 -0.03569 1.94638 D72 -1.54433 -0.00092 0.00000 -0.09102 -0.09102 -1.63536 D73 -1.76139 0.00141 0.00000 -0.01509 -0.01527 -1.77666 D74 0.03052 0.00073 0.00000 -0.00009 -0.00016 0.03036 D75 2.78731 0.00014 0.00000 -0.05536 -0.05549 2.73182 D76 1.98314 -0.00026 0.00000 -0.05607 -0.05622 1.92692 D77 -2.50813 -0.00094 0.00000 -0.04106 -0.04111 -2.54924 D78 0.24866 -0.00153 0.00000 -0.09633 -0.09644 0.15222 D79 1.86491 0.00037 0.00000 0.03013 0.02962 1.89453 D80 -1.30765 0.00068 0.00000 0.03889 0.03859 -1.26906 D81 -0.04368 -0.00004 0.00000 0.00684 0.00686 -0.03682 D82 3.06694 0.00027 0.00000 0.01560 0.01583 3.08277 D83 -2.81820 0.00032 0.00000 0.05354 0.05302 -2.76518 D84 0.29242 0.00063 0.00000 0.06230 0.06200 0.35441 D85 0.03723 -0.00030 0.00000 -0.00940 -0.00958 0.02765 D86 -3.08041 -0.00035 0.00000 -0.01561 -0.01610 -3.09651 Item Value Threshold Converged? Maximum Force 0.025045 0.000450 NO RMS Force 0.002755 0.000300 NO Maximum Displacement 0.143695 0.001800 NO RMS Displacement 0.041268 0.001200 NO Predicted change in Energy=-2.729269D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096291 -0.599731 0.424756 2 6 0 -0.195616 -1.194130 0.875846 3 6 0 -1.389218 -0.834490 0.247688 4 6 0 -1.508316 0.468036 -0.243318 5 6 0 -0.429020 1.334822 -0.093881 6 6 0 0.963554 0.805901 -0.142958 7 1 0 1.833771 -0.596961 1.271185 8 1 0 -0.121158 -2.163481 1.396675 9 1 0 -2.262610 -1.503403 0.273582 10 1 0 -2.482595 0.840660 -0.594908 11 1 0 -0.558576 2.408939 -0.302671 12 1 0 1.657955 1.500616 0.400896 13 1 0 1.294644 0.807300 -1.218811 14 1 0 1.520125 -1.280074 -0.366112 15 6 0 -1.890278 -0.212352 2.959357 16 6 0 -0.479455 0.073518 2.560556 17 6 0 -0.454560 1.405905 2.099091 18 6 0 -1.826309 1.956081 2.249715 19 8 0 -2.672451 0.931967 2.754756 20 1 0 0.336155 -0.445898 3.072755 21 1 0 0.417344 2.061902 2.066605 22 8 0 -2.342296 3.046070 2.059837 23 8 0 -2.470213 -1.186368 3.413209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491916 0.000000 3 C 2.502842 1.395926 0.000000 4 C 2.893169 2.395518 1.397084 0.000000 5 C 2.517549 2.718537 2.396782 1.392310 0.000000 6 C 1.521748 2.526214 2.894654 2.496871 1.490446 7 H 1.122643 2.152049 3.389930 3.820665 3.273441 8 H 2.207289 1.102928 2.166648 3.396862 3.815057 9 H 3.481622 2.175049 1.100423 2.173182 3.398912 10 H 3.990347 3.396139 2.170615 1.100765 2.170805 11 H 3.509962 3.808247 3.393036 2.161627 1.101865 12 H 2.174280 3.304989 3.842063 3.392123 2.151222 13 H 2.172646 3.257941 3.471197 2.987185 2.124798 14 H 1.126043 2.119813 3.006587 3.498917 3.272760 15 C 3.936224 2.859508 2.826883 3.296355 3.721732 16 C 2.738226 2.127380 2.646036 3.012625 2.939297 17 C 3.038275 2.885058 3.052973 2.734388 2.194272 18 C 4.290017 3.804012 3.462145 2.920721 2.798360 19 O 4.688115 3.766338 3.324522 3.249445 3.648288 20 H 2.759234 2.380975 3.333005 3.903036 3.712686 21 H 3.200145 3.520705 3.867972 3.403574 2.431599 22 O 5.271550 4.897894 4.387594 3.556164 3.350745 23 O 4.689877 3.407649 3.363465 4.127044 4.777295 6 7 8 9 10 6 C 0.000000 7 H 2.173729 0.000000 8 H 3.516290 2.508283 0.000000 9 H 3.989302 4.312446 2.506563 0.000000 10 H 3.475833 4.917324 4.309020 2.509442 0.000000 11 H 2.216331 4.151600 4.897564 4.306068 2.499351 12 H 1.122763 2.277749 4.193140 4.940766 4.309446 13 H 1.125648 2.909070 4.203665 4.496738 3.828565 14 H 2.170451 1.801599 2.565469 3.842937 4.535595 15 C 4.336538 4.106871 3.062461 3.003137 3.753995 16 C 3.150817 2.731856 2.546991 3.300996 3.815499 17 C 2.719896 3.151723 3.653089 3.881443 3.419073 18 C 3.851121 4.568559 4.539384 4.007929 3.125181 19 O 4.651148 4.984440 4.235006 3.500745 3.356283 20 H 3.507341 2.347622 2.443046 3.963239 4.801285 21 H 2.599625 3.115848 4.311920 4.807128 4.121253 22 O 4.560626 5.597605 5.701987 4.888227 3.454155 23 O 5.329749 4.843547 3.246416 3.162415 4.491548 11 12 13 14 15 11 H 0.000000 12 H 2.496611 0.000000 13 H 2.615146 1.798926 0.000000 14 H 4.234836 2.887825 2.266068 0.000000 15 C 4.391517 4.697866 5.351683 4.881559 0.000000 16 C 3.695743 3.356972 4.239043 3.794195 1.493716 17 C 2.604872 2.712113 3.798226 4.146213 2.328111 18 C 2.885636 3.970601 4.805281 5.339838 2.282496 19 O 3.999722 4.961495 5.616283 5.675441 1.401115 20 H 4.510448 3.560183 4.572390 3.731412 2.241519 21 H 2.585792 2.151451 3.624588 4.278205 3.360708 22 O 3.028041 4.598099 5.384140 6.286417 3.410392 23 O 5.512563 5.773706 6.293209 5.496803 1.221071 16 17 18 19 20 16 C 0.000000 17 C 1.410257 0.000000 18 C 2.335526 1.485623 0.000000 19 O 2.363024 2.360838 1.421209 0.000000 20 H 1.094239 2.236610 3.335138 3.324356 0.000000 21 H 2.236494 1.091606 2.253598 3.361122 2.703329 22 O 3.543580 2.501045 1.220807 2.249744 4.515965 23 O 2.505484 3.536897 3.412231 2.227511 2.922312 21 22 23 21 H 0.000000 22 O 2.929888 0.000000 23 O 4.550010 4.445392 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.423981 -0.634318 -0.596318 2 6 0 -1.357578 -1.370139 0.143391 3 6 0 -0.860711 -0.862189 1.344939 4 6 0 -0.798875 0.525136 1.497751 5 6 0 -1.247060 1.328491 0.452629 6 6 0 -2.379812 0.874459 -0.403033 7 1 0 -2.368587 -0.876476 -1.691132 8 1 0 -1.288921 -2.451137 -0.064403 9 1 0 -0.391336 -1.526919 2.085718 10 1 0 -0.265898 0.964920 2.354611 11 1 0 -1.041954 2.410965 0.469553 12 1 0 -2.333822 1.382722 -1.403108 13 1 0 -3.336237 1.217381 0.081466 14 1 0 -3.415169 -1.025473 -0.232289 15 6 0 1.465392 -1.123887 -0.239999 16 6 0 0.277751 -0.694651 -1.037778 17 6 0 0.265883 0.715349 -1.013621 18 6 0 1.457568 1.158590 -0.245181 19 8 0 2.146454 0.008341 0.226197 20 1 0 -0.070871 -1.327564 -1.859511 21 1 0 -0.209963 1.369811 -1.746324 22 8 0 1.949470 2.241006 0.031909 23 8 0 1.945488 -2.204257 0.065486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572810 0.8615381 0.6519003 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 468.8020972813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.012393 -0.001454 -0.005233 Ang= 1.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.506132346895E-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 -0.000161935 -0.000925449 0.000408702 2 6 -0.001386240 0.000615147 -0.000151252 3 6 0.001484368 0.000404533 -0.001777986 4 6 -0.000205465 -0.000332077 -0.000375727 5 6 0.000417981 -0.001287736 0.001127976 6 6 -0.000592024 0.000743257 0.000379906 7 1 -0.000377456 -0.000318093 0.000387137 8 1 -0.000317161 0.000346550 0.000446039 9 1 -0.000053965 0.000048654 0.000270397 10 1 -0.000030263 -0.000012106 0.000057880 11 1 0.000708634 0.000312078 0.000656689 12 1 0.000302452 0.000268164 -0.000487016 13 1 -0.000437235 -0.000260658 -0.000241409 14 1 0.000071068 0.000184481 -0.000093311 15 6 0.001048577 -0.002389091 0.000437557 16 6 0.000655881 0.001272910 0.001683539 17 6 -0.001639833 -0.000556802 -0.002184056 18 6 -0.002040959 -0.004447864 0.002462600 19 8 0.002059127 0.010097919 -0.003342408 20 1 0.001052188 0.000003222 -0.001555519 21 1 -0.000452661 0.000603787 0.001149380 22 8 -0.000441156 -0.003454413 0.000337040 23 8 0.000336075 -0.000916411 0.000403840 ------------------------------------------------------------------- Cartesian Forces: Max 0.010097919 RMS 0.001710410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007695470 RMS 0.000845142 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 29 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 --- -0.04985 -0.00814 0.00264 0.00828 0.00901 Eigenvalues --- 0.01125 0.01202 0.01465 0.01896 0.02221 Eigenvalues --- 0.02439 0.03061 0.03162 0.03345 0.03645 Eigenvalues --- 0.03709 0.03776 0.03954 0.04031 0.04112 Eigenvalues --- 0.04324 0.04528 0.04804 0.05380 0.05457 Eigenvalues --- 0.06275 0.06688 0.06913 0.07065 0.07467 Eigenvalues --- 0.08432 0.09675 0.09932 0.10390 0.11032 Eigenvalues --- 0.12171 0.14461 0.15273 0.17146 0.22828 Eigenvalues --- 0.24925 0.28615 0.29729 0.31081 0.32648 Eigenvalues --- 0.34788 0.36256 0.37739 0.40047 0.40055 Eigenvalues --- 0.40161 0.40597 0.40750 0.41113 0.41289 Eigenvalues --- 0.43204 0.44467 0.45522 0.51819 0.53138 Eigenvalues --- 0.64589 0.94868 0.968351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D44 D38 1 0.55729 0.55072 0.16268 0.13990 -0.13907 D83 D19 D20 D72 D77 1 -0.13333 0.13002 0.11744 0.11644 -0.11607 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05918 -0.03384 -0.00089 -0.04985 2 R2 0.00430 -0.00273 -0.00317 -0.00814 3 R3 0.00095 0.00236 0.00139 0.00264 4 R4 0.00101 0.00243 0.00033 0.00828 5 R5 0.02816 -0.05024 0.00010 0.00901 6 R6 0.00059 -0.00589 -0.00002 0.01125 7 R7 -0.44398 0.55729 -0.00027 0.01202 8 R8 -0.01863 0.07393 -0.00007 0.01465 9 R9 0.00055 0.00301 -0.00024 0.01896 10 R10 0.13044 -0.08952 0.00036 0.02221 11 R11 0.00055 0.00247 -0.00004 0.02439 12 R12 -0.06441 -0.02162 -0.00015 0.03061 13 R13 0.00057 -0.00025 0.00017 0.03162 14 R14 -0.41987 0.55072 -0.00026 0.03345 15 R15 0.00095 -0.00089 -0.00021 0.03645 16 R16 0.00100 0.00331 0.00024 0.03709 17 R17 0.00860 -0.00219 -0.00006 0.03776 18 R18 0.01554 0.00057 0.00010 0.03954 19 R19 -0.00067 0.00136 0.00043 0.04031 20 R20 0.08824 -0.10160 0.00050 0.04112 21 R21 0.00044 -0.00895 -0.00002 0.04324 22 R22 -0.01443 -0.00615 0.00000 0.04528 23 R23 0.00039 -0.00611 0.00033 0.04804 24 R24 -0.00334 0.01484 0.00000 0.05380 25 R25 -0.00068 0.00279 0.00072 0.05457 26 A1 0.04990 0.02214 0.00004 0.06275 27 A2 -0.02306 -0.00662 0.00034 0.06688 28 A3 -0.00653 -0.00403 0.00033 0.06913 29 A4 -0.01453 0.00240 0.00016 0.07065 30 A5 -0.01429 -0.01205 0.00063 0.07467 31 A6 0.00612 -0.00376 0.00010 0.08432 32 A7 0.00761 0.02049 -0.00003 0.09675 33 A8 -0.03177 0.01279 0.00007 0.09932 34 A9 -0.00414 -0.03330 -0.00007 0.10390 35 A10 0.02920 0.02594 -0.00077 0.11032 36 A11 -0.02541 -0.06155 0.00000 0.12171 37 A12 0.01849 -0.04838 -0.00084 0.14461 38 A13 -0.05259 0.01886 0.00027 0.15273 39 A14 0.02787 0.01477 -0.00060 0.17146 40 A15 0.02361 -0.03145 -0.00256 0.22828 41 A16 0.03788 0.01574 0.00629 0.24925 42 A17 -0.01783 -0.02559 -0.00117 0.28615 43 A18 -0.02102 0.01613 -0.00135 0.29729 44 A19 -0.00007 0.03709 0.00301 0.31081 45 A20 -0.02701 -0.00117 0.00237 0.32648 46 A21 -0.00041 -0.06238 0.00085 0.34788 47 A22 0.03252 0.00806 -0.00199 0.36256 48 A23 -0.02325 -0.04720 0.00074 0.37739 49 A24 0.01016 -0.00572 -0.00004 0.40047 50 A25 -0.04242 0.02201 -0.00002 0.40055 51 A26 0.00845 0.00865 0.00015 0.40161 52 A27 0.01674 -0.02857 0.00091 0.40597 53 A28 0.01821 0.01111 0.00081 0.40750 54 A29 0.00752 -0.02096 0.00007 0.41113 55 A30 -0.00626 0.00588 0.00008 0.41289 56 A31 0.01644 -0.00907 -0.00083 0.43204 57 A32 -0.00688 0.00320 0.00062 0.44467 58 A33 -0.00971 0.00588 -0.00011 0.45522 59 A34 0.08963 -0.03539 -0.00019 0.51819 60 A35 0.00002 -0.03138 -0.00179 0.53138 61 A36 -0.06901 -0.07479 -0.00195 0.64589 62 A37 -0.04219 0.01658 0.00335 0.94868 63 A38 -0.00126 0.00392 -0.00273 0.96835 64 A39 0.04047 0.06024 0.000001000.00000 65 A40 0.04250 -0.00727 0.000001000.00000 66 A41 -0.08594 -0.02294 0.000001000.00000 67 A42 0.04689 -0.09764 0.000001000.00000 68 A43 0.02295 0.01814 0.000001000.00000 69 A44 -0.03969 0.04276 0.000001000.00000 70 A45 0.01089 -0.00185 0.000001000.00000 71 A46 -0.00873 -0.01158 0.000001000.00000 72 A47 0.00573 0.00230 0.000001000.00000 73 A48 0.00337 0.00963 0.000001000.00000 74 A49 0.01291 -0.01390 0.000001000.00000 75 D1 0.00361 -0.11430 0.000001000.00000 76 D2 0.02310 0.04327 0.000001000.00000 77 D3 0.03435 -0.02610 0.000001000.00000 78 D4 0.00313 -0.10010 0.000001000.00000 79 D5 0.02262 0.05747 0.000001000.00000 80 D6 0.03387 -0.01190 0.000001000.00000 81 D7 -0.00518 -0.11021 0.000001000.00000 82 D8 0.01431 0.04736 0.000001000.00000 83 D9 0.02556 -0.02201 0.000001000.00000 84 D10 -0.01536 -0.02094 0.000001000.00000 85 D11 -0.01557 0.01578 0.000001000.00000 86 D12 -0.00873 0.01144 0.000001000.00000 87 D13 -0.01009 -0.03015 0.000001000.00000 88 D14 -0.01030 0.00657 0.000001000.00000 89 D15 -0.00346 0.00222 0.000001000.00000 90 D16 -0.00108 -0.02010 0.000001000.00000 91 D17 -0.00128 0.01662 0.000001000.00000 92 D18 0.00555 0.01227 0.000001000.00000 93 D19 0.08771 0.13002 0.000001000.00000 94 D20 0.09362 0.11744 0.000001000.00000 95 D21 0.08188 -0.03075 0.000001000.00000 96 D22 0.08779 -0.04333 0.000001000.00000 97 D23 0.06896 0.05769 0.000001000.00000 98 D24 0.07486 0.04511 0.000001000.00000 99 D25 -0.11066 -0.02345 0.000001000.00000 100 D26 -0.10269 -0.01469 0.000001000.00000 101 D27 -0.11914 -0.04286 0.000001000.00000 102 D28 -0.11283 -0.02671 0.000001000.00000 103 D29 -0.10485 -0.01794 0.000001000.00000 104 D30 -0.12130 -0.04612 0.000001000.00000 105 D31 -0.14056 -0.02881 0.000001000.00000 106 D32 -0.13258 -0.02005 0.000001000.00000 107 D33 -0.14903 -0.04822 0.000001000.00000 108 D34 -0.10111 0.00072 0.000001000.00000 109 D35 -0.09249 -0.04396 0.000001000.00000 110 D36 -0.10657 0.01763 0.000001000.00000 111 D37 -0.09794 -0.02705 0.000001000.00000 112 D38 0.08706 -0.13907 0.000001000.00000 113 D39 0.11009 -0.00807 0.000001000.00000 114 D40 0.11455 -0.05379 0.000001000.00000 115 D41 0.07873 -0.09824 0.000001000.00000 116 D42 0.10177 0.03276 0.000001000.00000 117 D43 0.10623 -0.01297 0.000001000.00000 118 D44 -0.00132 0.13990 0.000001000.00000 119 D45 0.00440 0.10439 0.000001000.00000 120 D46 -0.00198 0.10318 0.000001000.00000 121 D47 -0.01114 0.01493 0.000001000.00000 122 D48 -0.00542 -0.02059 0.000001000.00000 123 D49 -0.01181 -0.02179 0.000001000.00000 124 D50 -0.01564 0.04490 0.000001000.00000 125 D51 -0.00992 0.00938 0.000001000.00000 126 D52 -0.01631 0.00818 0.000001000.00000 127 D53 -0.09834 0.00970 0.000001000.00000 128 D54 -0.10112 0.00072 0.000001000.00000 129 D55 -0.11385 0.01693 0.000001000.00000 130 D56 -0.09422 -0.01145 0.000001000.00000 131 D57 -0.09700 -0.02043 0.000001000.00000 132 D58 -0.10973 -0.00422 0.000001000.00000 133 D59 -0.12412 -0.00905 0.000001000.00000 134 D60 -0.12690 -0.01803 0.000001000.00000 135 D61 -0.13963 -0.00182 0.000001000.00000 136 D62 0.08586 -0.00879 0.000001000.00000 137 D63 0.10770 -0.05223 0.000001000.00000 138 D64 0.11504 0.09941 0.000001000.00000 139 D65 0.10516 -0.00988 0.000001000.00000 140 D66 0.12701 -0.05331 0.000001000.00000 141 D67 0.13435 0.09832 0.000001000.00000 142 D68 -0.08918 0.05736 0.000001000.00000 143 D69 -0.10455 0.05822 0.000001000.00000 144 D70 0.07294 0.00111 0.000001000.00000 145 D71 0.00267 -0.02033 0.000001000.00000 146 D72 -0.00520 0.11644 0.000001000.00000 147 D73 -0.00996 0.04735 0.000001000.00000 148 D74 -0.08024 0.02591 0.000001000.00000 149 D75 -0.08810 0.16268 0.000001000.00000 150 D76 0.00089 -0.09464 0.000001000.00000 151 D77 -0.06938 -0.11607 0.000001000.00000 152 D78 -0.07725 0.02069 0.000001000.00000 153 D79 0.04738 -0.00381 0.000001000.00000 154 D80 0.06954 0.01730 0.000001000.00000 155 D81 0.02874 0.00826 0.000001000.00000 156 D82 0.05090 0.02936 0.000001000.00000 157 D83 0.05173 -0.13333 0.000001000.00000 158 D84 0.07389 -0.11222 0.000001000.00000 159 D85 0.03893 -0.04174 0.000001000.00000 160 D86 0.02129 -0.05843 0.000001000.00000 RFO step: Lambda0=1.605373320D-05 Lambda=-9.28621825D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08296731 RMS(Int)= 0.00283677 Iteration 2 RMS(Cart)= 0.00397815 RMS(Int)= 0.00101165 Iteration 3 RMS(Cart)= 0.00000630 RMS(Int)= 0.00101163 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81931 -0.00084 0.00000 -0.00800 -0.00758 2.81174 R2 2.87569 0.00034 0.00000 0.00557 0.00602 2.88171 R3 2.12149 0.00004 0.00000 -0.00082 -0.00082 2.12067 R4 2.12791 -0.00002 0.00000 0.00089 0.00089 2.12880 R5 2.63792 -0.00071 0.00000 -0.00894 -0.00944 2.62847 R6 2.08423 -0.00012 0.00000 -0.00195 -0.00195 2.08228 R7 4.02017 -0.00013 0.00000 0.12965 0.12913 4.14930 R8 2.64011 -0.00086 0.00000 0.00354 0.00373 2.64384 R9 2.07950 0.00002 0.00000 0.00042 0.00042 2.07992 R10 2.63109 -0.00011 0.00000 -0.00713 -0.00645 2.62464 R11 2.08014 0.00000 0.00000 -0.00035 -0.00035 2.07979 R12 2.81654 -0.00086 0.00000 -0.00610 -0.00616 2.81037 R13 2.08222 0.00010 0.00000 0.00234 0.00234 2.08456 R14 4.14657 -0.00057 0.00000 -0.03578 -0.03565 4.11092 R15 2.12172 0.00012 0.00000 -0.00114 -0.00114 2.12057 R16 2.12717 0.00010 0.00000 0.00220 0.00220 2.12937 R17 2.82271 -0.00024 0.00000 -0.01038 -0.01018 2.81254 R18 2.64772 0.00343 0.00000 0.05773 0.05762 2.70534 R19 2.30749 0.00072 0.00000 -0.00295 -0.00295 2.30454 R20 2.66500 -0.00114 0.00000 -0.01343 -0.01384 2.65116 R21 2.06781 0.00005 0.00000 -0.00375 -0.00375 2.06406 R22 2.80742 -0.00102 0.00000 0.00208 0.00201 2.80943 R23 2.06284 -0.00003 0.00000 0.00241 0.00241 2.06525 R24 2.68570 -0.00770 0.00000 -0.08886 -0.08913 2.59657 R25 2.30699 -0.00295 0.00000 -0.00132 -0.00132 2.30567 A1 1.98808 -0.00005 0.00000 -0.00422 -0.00431 1.98377 A2 1.91970 -0.00030 0.00000 -0.00307 -0.00283 1.91687 A3 1.87295 0.00007 0.00000 0.00209 0.00183 1.87477 A4 1.91378 0.00026 0.00000 0.01618 0.01556 1.92934 A5 1.90593 -0.00003 0.00000 -0.01171 -0.01101 1.89493 A6 1.85852 0.00006 0.00000 0.00048 0.00052 1.85904 A7 2.09639 -0.00004 0.00000 -0.00265 -0.00225 2.09414 A8 2.02026 -0.00007 0.00000 0.00808 0.00669 2.02695 A9 1.68864 -0.00056 0.00000 -0.04341 -0.04424 1.64440 A10 2.09054 0.00008 0.00000 0.00985 0.01025 2.10078 A11 1.65967 0.00071 0.00000 0.03876 0.03762 1.69729 A12 1.73022 -0.00012 0.00000 -0.03459 -0.03314 1.69708 A13 2.06149 0.00016 0.00000 0.00131 0.00043 2.06192 A14 2.10767 -0.00015 0.00000 -0.00080 -0.00052 2.10715 A15 2.10289 -0.00007 0.00000 -0.00419 -0.00402 2.09887 A16 2.06759 -0.00015 0.00000 -0.00759 -0.00717 2.06043 A17 2.09822 0.00002 0.00000 0.00187 0.00152 2.09974 A18 2.10557 0.00010 0.00000 0.00588 0.00571 2.11128 A19 2.09418 0.00006 0.00000 0.00501 0.00502 2.09921 A20 2.08908 0.00009 0.00000 0.01039 0.01000 2.09908 A21 1.68949 0.00051 0.00000 0.01266 0.01214 1.70163 A22 2.03707 -0.00018 0.00000 -0.01589 -0.01536 2.02171 A23 1.62610 -0.00014 0.00000 0.02856 0.02704 1.65314 A24 1.72787 -0.00031 0.00000 -0.04040 -0.03894 1.68893 A25 1.97905 -0.00029 0.00000 -0.00242 -0.00312 1.97593 A26 1.91440 0.00024 0.00000 0.01464 0.01446 1.92886 A27 1.90928 0.00009 0.00000 -0.01253 -0.01206 1.89722 A28 1.92019 0.00006 0.00000 0.00657 0.00652 1.92672 A29 1.88163 -0.00002 0.00000 -0.00819 -0.00793 1.87370 A30 1.85488 -0.00006 0.00000 0.00157 0.00155 1.85644 A31 1.90920 -0.00119 0.00000 -0.02370 -0.02350 1.88570 A32 2.34686 -0.00028 0.00000 0.00737 0.00726 2.35412 A33 2.02708 0.00147 0.00000 0.01632 0.01623 2.04331 A34 1.79611 0.00002 0.00000 -0.06275 -0.06012 1.73598 A35 1.87704 0.00012 0.00000 -0.00357 -0.00802 1.86903 A36 1.55918 -0.00023 0.00000 -0.02821 -0.02614 1.53305 A37 1.85965 -0.00053 0.00000 0.01109 0.01053 1.87018 A38 2.08081 0.00050 0.00000 0.03326 0.03053 2.11133 A39 2.19998 0.00013 0.00000 0.00795 0.00672 2.20670 A40 1.87195 -0.00003 0.00000 0.01089 0.00709 1.87905 A41 1.69519 0.00032 0.00000 0.04997 0.05129 1.74648 A42 1.55122 -0.00004 0.00000 -0.00373 -0.00139 1.54984 A43 1.87592 -0.00023 0.00000 -0.01378 -0.01320 1.86272 A44 2.20384 0.00012 0.00000 0.00566 0.00480 2.20864 A45 2.11528 0.00002 0.00000 -0.01590 -0.01709 2.09819 A46 1.89537 0.00200 0.00000 0.02643 0.02615 1.92151 A47 2.35342 0.00102 0.00000 0.00509 0.00512 2.35854 A48 2.03422 -0.00301 0.00000 -0.03112 -0.03109 2.00313 A49 1.88394 -0.00004 0.00000 0.00106 0.00068 1.88462 D1 0.52632 0.00028 0.00000 0.03383 0.03409 0.56040 D2 -3.02493 0.00024 0.00000 0.07539 0.07623 -2.94870 D3 -1.21733 -0.00020 0.00000 0.01526 0.01721 -1.20012 D4 2.68274 0.00036 0.00000 0.04967 0.04921 2.73195 D5 -0.86851 0.00032 0.00000 0.09122 0.09135 -0.77716 D6 0.93909 -0.00013 0.00000 0.03109 0.03233 0.97142 D7 -1.58551 0.00031 0.00000 0.04980 0.04935 -1.53616 D8 1.14643 0.00027 0.00000 0.09135 0.09149 1.23792 D9 2.95403 -0.00018 0.00000 0.03122 0.03248 2.98651 D10 0.03506 0.00002 0.00000 -0.03270 -0.03234 0.00272 D11 2.18931 0.00007 0.00000 -0.01482 -0.01501 2.17431 D12 -2.06576 0.00018 0.00000 -0.01178 -0.01193 -2.07769 D13 -2.12456 0.00025 0.00000 -0.03809 -0.03752 -2.16208 D14 0.02969 0.00031 0.00000 -0.02022 -0.02018 0.00951 D15 2.05780 0.00042 0.00000 -0.01718 -0.01710 2.04070 D16 2.12839 0.00005 0.00000 -0.04114 -0.04054 2.08785 D17 -2.00054 0.00010 0.00000 -0.02327 -0.02320 -2.02375 D18 0.02757 0.00021 0.00000 -0.02022 -0.02013 0.00744 D19 -0.57486 -0.00039 0.00000 -0.01178 -0.01200 -0.58687 D20 2.72573 0.00005 0.00000 0.01472 0.01524 2.74097 D21 2.99282 -0.00032 0.00000 -0.05442 -0.05494 2.93788 D22 0.01023 0.00013 0.00000 -0.02793 -0.02770 -0.01747 D23 1.18520 -0.00062 0.00000 -0.03970 -0.04163 1.14357 D24 -1.79739 -0.00018 0.00000 -0.01321 -0.01439 -1.81178 D25 2.94118 0.00016 0.00000 0.11629 0.11559 3.05677 D26 0.98170 0.00070 0.00000 0.13262 0.13166 1.11336 D27 -1.24967 0.00062 0.00000 0.13595 0.13596 -1.11371 D28 0.82613 0.00016 0.00000 0.11918 0.11937 0.94550 D29 -1.13335 0.00070 0.00000 0.13550 0.13544 -0.99791 D30 2.91847 0.00062 0.00000 0.13884 0.13974 3.05820 D31 -1.29076 -0.00007 0.00000 0.10660 0.10707 -1.18370 D32 3.03294 0.00047 0.00000 0.12292 0.12313 -3.12711 D33 0.80157 0.00039 0.00000 0.12626 0.12744 0.92901 D34 0.01112 0.00011 0.00000 -0.01146 -0.01137 -0.00025 D35 -2.96710 0.00030 0.00000 -0.01315 -0.01237 -2.97946 D36 2.99416 -0.00033 0.00000 -0.03756 -0.03815 2.95601 D37 0.01594 -0.00014 0.00000 -0.03925 -0.03914 -0.02320 D38 0.57941 0.00031 0.00000 0.01266 0.01292 0.59232 D39 -2.94769 0.00018 0.00000 0.00776 0.00855 -2.93914 D40 -1.12488 0.00016 0.00000 -0.02937 -0.02735 -1.15223 D41 -2.72628 0.00011 0.00000 0.01396 0.01350 -2.71277 D42 0.02981 -0.00002 0.00000 0.00906 0.00914 0.03895 D43 1.85262 -0.00004 0.00000 -0.02806 -0.02676 1.82586 D44 -0.57798 -0.00028 0.00000 0.01055 0.01031 -0.56767 D45 -2.72905 -0.00043 0.00000 -0.01179 -0.01138 -2.74043 D46 1.53845 -0.00037 0.00000 -0.01257 -0.01223 1.52622 D47 2.93798 -0.00021 0.00000 0.00982 0.00926 2.94724 D48 0.78691 -0.00035 0.00000 -0.01252 -0.01242 0.77449 D49 -1.22878 -0.00030 0.00000 -0.01330 -0.01327 -1.24205 D50 1.16250 0.00024 0.00000 0.04307 0.04173 1.20424 D51 -0.98857 0.00010 0.00000 0.02073 0.02005 -0.96852 D52 -3.00426 0.00015 0.00000 0.01995 0.01920 -2.98506 D53 0.88318 0.00016 0.00000 0.12295 0.12423 1.00742 D54 -1.05144 0.00029 0.00000 0.11606 0.11628 -0.93516 D55 3.11449 0.00026 0.00000 0.12995 0.13040 -3.03829 D56 -1.22365 0.00005 0.00000 0.11125 0.11213 -1.11151 D57 3.12491 0.00018 0.00000 0.10435 0.10418 -3.05409 D58 1.00766 0.00016 0.00000 0.11825 0.11830 1.12596 D59 3.00553 0.00031 0.00000 0.12745 0.12843 3.13396 D60 1.07091 0.00044 0.00000 0.12056 0.12048 1.19138 D61 -1.04635 0.00042 0.00000 0.13445 0.13460 -0.91175 D62 -1.98654 0.00008 0.00000 0.03337 0.03634 -1.95020 D63 -0.01426 0.00001 0.00000 0.00720 0.00657 -0.00769 D64 2.61104 0.00019 0.00000 0.09393 0.09569 2.70673 D65 1.16579 0.00008 0.00000 0.03483 0.03691 1.20270 D66 3.13807 0.00002 0.00000 0.00866 0.00714 -3.13798 D67 -0.51981 0.00020 0.00000 0.09538 0.09627 -0.42355 D68 -0.00878 0.00005 0.00000 0.01048 0.01160 0.00282 D69 3.12427 0.00004 0.00000 0.00932 0.01114 3.13541 D70 0.13935 -0.00052 0.00000 -0.14432 -0.14303 -0.00368 D71 1.94638 -0.00027 0.00000 -0.08943 -0.08794 1.85844 D72 -1.63536 -0.00050 0.00000 -0.15089 -0.14928 -1.78464 D73 -1.77666 -0.00036 0.00000 -0.07658 -0.07632 -1.85298 D74 0.03036 -0.00010 0.00000 -0.02169 -0.02123 0.00914 D75 2.73182 -0.00034 0.00000 -0.08314 -0.08257 2.64925 D76 1.92692 -0.00067 0.00000 -0.18086 -0.18100 1.74592 D77 -2.54924 -0.00042 0.00000 -0.12597 -0.12591 -2.67515 D78 0.15222 -0.00065 0.00000 -0.18742 -0.18726 -0.03504 D79 1.89453 0.00011 0.00000 0.05570 0.05297 1.94750 D80 -1.26906 0.00028 0.00000 0.07926 0.07697 -1.19209 D81 -0.03682 0.00007 0.00000 0.02826 0.02903 -0.00779 D82 3.08277 0.00025 0.00000 0.05181 0.05303 3.13580 D83 -2.76518 0.00025 0.00000 0.07943 0.07913 -2.68605 D84 0.35441 0.00043 0.00000 0.10298 0.10313 0.45755 D85 0.02765 -0.00009 0.00000 -0.02354 -0.02475 0.00290 D86 -3.09651 -0.00027 0.00000 -0.04256 -0.04374 -3.14025 Item Value Threshold Converged? Maximum Force 0.007695 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.354525 0.001800 NO RMS Displacement 0.083014 0.001200 NO Predicted change in Energy=-4.987427D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065742 -0.651105 0.422902 2 6 0 -0.251252 -1.197308 0.848411 3 6 0 -1.413084 -0.797373 0.196583 4 6 0 -1.480393 0.513728 -0.286995 5 6 0 -0.382413 1.340624 -0.087691 6 6 0 0.993775 0.777178 -0.106482 7 1 0 1.798356 -0.720610 1.270131 8 1 0 -0.225233 -2.145727 1.408768 9 1 0 -2.315012 -1.427868 0.217181 10 1 0 -2.430336 0.916257 -0.670206 11 1 0 -0.460770 2.424400 -0.277764 12 1 0 1.696624 1.442845 0.461084 13 1 0 1.345104 0.783829 -1.177104 14 1 0 1.458681 -1.317783 -0.395736 15 6 0 -1.797041 -0.229061 3.035660 16 6 0 -0.429792 0.141784 2.579339 17 6 0 -0.500739 1.451559 2.081661 18 6 0 -1.910695 1.894663 2.242670 19 8 0 -2.660200 0.889451 2.804619 20 1 0 0.453695 -0.346813 2.996168 21 1 0 0.308226 2.186198 2.065249 22 8 0 -2.529902 2.916143 1.994029 23 8 0 -2.296176 -1.220183 3.541373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487907 0.000000 3 C 2.493430 1.390928 0.000000 4 C 2.888527 2.393236 1.399058 0.000000 5 C 2.514924 2.708244 2.390423 1.388899 0.000000 6 C 1.524933 2.522004 2.892062 2.494693 1.487184 7 H 1.122208 2.146155 3.386996 3.833852 3.293648 8 H 2.207360 1.101896 2.167589 3.394663 3.797201 9 H 3.474935 2.170418 1.100646 2.172688 3.390049 10 H 3.984228 3.394372 2.173166 1.100578 2.171037 11 H 3.504269 3.798544 3.392893 2.165729 1.103104 12 H 2.187258 3.303733 3.841721 3.393570 2.152672 13 H 2.167279 3.252071 3.463353 2.974673 2.116874 14 H 1.126512 2.118086 2.978036 3.464738 3.248330 15 C 3.898737 2.847985 2.920746 3.419362 3.770995 16 C 2.741444 2.195713 2.743430 3.075383 2.924468 17 C 3.102666 2.932515 3.073042 2.729429 2.175407 18 C 4.318757 3.775975 3.417769 2.913992 2.841335 19 O 4.682791 3.739565 3.347017 3.330344 3.709087 20 H 2.662497 2.415192 3.394929 3.906455 3.613406 21 H 3.364732 3.638931 3.918739 3.395492 2.413944 22 O 5.303051 4.839955 4.274142 3.475074 3.380463 23 O 4.620736 3.381461 3.485145 4.281162 4.836354 6 7 8 9 10 6 C 0.000000 7 H 2.187643 0.000000 8 H 3.510745 2.478929 0.000000 9 H 3.989367 4.304499 2.510453 0.000000 10 H 3.472990 4.932147 4.308173 2.509119 0.000000 11 H 2.204173 4.170217 4.877081 4.303853 2.511512 12 H 1.122160 2.312022 4.179652 4.938998 4.311486 13 H 1.126812 2.908217 4.211293 4.498008 3.811618 14 H 2.165333 1.801973 2.603323 3.824727 4.493408 15 C 4.321369 4.035541 2.964956 3.106324 3.930173 16 C 3.105464 2.724407 2.577748 3.405533 3.893781 17 C 2.734288 3.265384 3.670034 3.880589 3.403332 18 C 3.899132 4.641395 4.456559 3.912197 3.116433 19 O 4.673184 4.982537 4.133978 3.490553 3.482523 20 H 3.343872 2.219694 2.493366 4.069052 4.832730 21 H 2.678009 3.361880 4.413742 4.833033 4.073719 22 O 4.626404 5.699458 5.592544 4.698276 3.332808 23 O 5.302836 4.708854 3.113428 3.330726 4.724381 11 12 13 14 15 11 H 0.000000 12 H 2.482679 0.000000 13 H 2.600282 1.800424 0.000000 14 H 4.207391 2.900315 2.245041 0.000000 15 C 4.450309 4.650743 5.352233 4.853815 0.000000 16 C 3.657094 3.271301 4.203967 3.814150 1.488330 17 C 2.552431 2.730339 3.804280 4.200724 2.327015 18 C 2.955587 4.048573 4.850673 5.351046 2.269791 19 O 4.085908 4.977984 5.648693 5.663863 1.431605 20 H 4.385715 3.342813 4.414652 3.668487 2.254161 21 H 2.477459 2.248015 3.681658 4.433721 3.347734 22 O 3.111939 4.731179 5.442290 6.288553 3.393286 23 O 5.589052 5.702837 6.288005 5.441443 1.219510 16 17 18 19 20 16 C 0.000000 17 C 1.402935 0.000000 18 C 2.319268 1.486688 0.000000 19 O 2.363151 2.345615 1.374043 0.000000 20 H 1.092256 2.231907 3.343996 3.355799 0.000000 21 H 2.233515 1.092881 2.245013 3.322616 2.702576 22 O 3.528473 2.504035 1.220107 2.186667 4.533544 23 O 2.502769 3.534481 3.396688 2.264040 2.936293 21 22 23 21 H 0.000000 22 O 2.931359 0.000000 23 O 4.534896 4.422454 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401336 -0.752666 -0.523731 2 6 0 -1.320463 -1.351171 0.305349 3 6 0 -0.873127 -0.692003 1.445555 4 6 0 -0.863505 0.707000 1.437912 5 6 0 -1.301255 1.356969 0.291196 6 6 0 -2.393567 0.772228 -0.531390 7 1 0 -2.343272 -1.152023 -1.570866 8 1 0 -1.167361 -2.436607 0.193267 9 1 0 -0.376207 -1.245595 2.256745 10 1 0 -0.378108 1.263522 2.253967 11 1 0 -1.133814 2.440293 0.167867 12 1 0 -2.341463 1.159965 -1.583145 13 1 0 -3.369414 1.140668 -0.105149 14 1 0 -3.384507 -1.104318 -0.100947 15 6 0 1.467076 -1.147593 -0.241645 16 6 0 0.290880 -0.704364 -1.038663 17 6 0 0.293055 0.698563 -1.034350 18 6 0 1.479222 1.122164 -0.244533 19 8 0 2.157601 0.019784 0.216502 20 1 0 -0.144794 -1.350035 -1.804379 21 1 0 -0.113230 1.352350 -1.810161 22 8 0 1.966973 2.193595 0.076085 23 8 0 1.936714 -2.228752 0.070987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585740 0.8532001 0.6507336 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 468.4422223270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999600 0.027875 0.004203 -0.002303 Ang= 3.24 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) = -0.499262489874E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-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 0.001597528 0.001220273 -0.000188242 2 6 -0.002776191 -0.002523091 -0.004448482 3 6 0.002163820 -0.003439854 0.004836339 4 6 0.000612079 0.002633593 -0.000641709 5 6 -0.000723957 0.003821685 -0.004234506 6 6 0.001220966 -0.002738410 0.000704861 7 1 0.000478195 0.000932066 -0.000394881 8 1 -0.000484539 -0.000141317 -0.000016691 9 1 0.000048238 -0.000064439 -0.000388855 10 1 -0.000187553 0.000231434 0.000642065 11 1 -0.000692932 -0.000263905 -0.000478096 12 1 -0.000210463 -0.000671504 0.000505677 13 1 0.000086882 0.000357565 0.000140316 14 1 0.000134168 -0.000440617 0.000376373 15 6 -0.003789884 0.004924796 -0.001040039 16 6 -0.000285613 0.001911087 0.001503146 17 6 0.003850130 -0.000008204 0.004788853 18 6 0.007514220 0.016508691 -0.010400957 19 8 -0.007644645 -0.038481437 0.016580931 20 1 -0.000311360 -0.000783558 -0.000455399 21 1 0.000686518 -0.000682546 -0.001669714 22 8 -0.000099159 0.012620188 -0.004142047 23 8 -0.001186449 0.005077505 -0.001578943 ------------------------------------------------------------------- Cartesian Forces: Max 0.038481437 RMS 0.006229775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030891923 RMS 0.003192304 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 20 23 24 25 26 28 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 --- -0.07243 -0.00241 0.00151 0.00488 0.00879 Eigenvalues --- 0.01036 0.01142 0.01473 0.01770 0.02090 Eigenvalues --- 0.02467 0.03088 0.03167 0.03241 0.03432 Eigenvalues --- 0.03698 0.03758 0.03849 0.03963 0.04113 Eigenvalues --- 0.04388 0.04517 0.04757 0.05377 0.05500 Eigenvalues --- 0.06242 0.06582 0.06868 0.07066 0.07537 Eigenvalues --- 0.08447 0.09709 0.09935 0.10326 0.11139 Eigenvalues --- 0.12191 0.14666 0.15274 0.17286 0.23091 Eigenvalues --- 0.27571 0.28884 0.30216 0.32135 0.34364 Eigenvalues --- 0.34943 0.37561 0.39085 0.40049 0.40117 Eigenvalues --- 0.40163 0.40677 0.41113 0.41257 0.41320 Eigenvalues --- 0.43328 0.44477 0.45608 0.52055 0.53875 Eigenvalues --- 0.64948 0.95752 0.975191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D83 D20 1 0.59459 0.45780 0.17292 -0.15930 0.14880 D67 D77 D84 D64 D5 1 0.14187 -0.14149 -0.13657 0.13206 0.12232 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05628 -0.02170 0.00587 -0.07243 2 R2 0.00575 0.00167 0.00007 -0.00241 3 R3 0.00305 -0.00049 0.00008 0.00151 4 R4 0.00330 0.00403 0.00051 0.00488 5 R5 0.02741 -0.08791 -0.00041 0.00879 6 R6 0.00186 -0.00680 0.00044 0.01036 7 R7 -0.43184 0.59459 0.00017 0.01142 8 R8 -0.01730 0.08019 0.00026 0.01473 9 R9 0.00179 0.00376 0.00042 0.01770 10 R10 0.12514 -0.08682 0.00027 0.02090 11 R11 0.00179 0.00135 0.00001 0.02467 12 R12 -0.06286 -0.01572 0.00026 0.03088 13 R13 0.00193 0.00096 -0.00045 0.03167 14 R14 -0.41343 0.45780 0.00011 0.03241 15 R15 0.00305 -0.00222 -0.00005 0.03432 16 R16 0.00332 0.00387 -0.00027 0.03698 17 R17 0.00592 0.00062 0.00007 0.03758 18 R18 0.01578 -0.00807 0.00026 0.03849 19 R19 -0.00227 -0.00671 0.00022 0.03963 20 R20 0.08562 -0.09868 0.00004 0.04113 21 R21 0.00130 -0.01046 0.00018 0.04388 22 R22 -0.01584 0.00623 -0.00033 0.04517 23 R23 0.00134 -0.00493 -0.00022 0.04757 24 R24 -0.00632 0.05487 0.00000 0.05377 25 R25 -0.00224 0.00763 -0.00075 0.05500 26 A1 0.04844 0.02092 -0.00037 0.06242 27 A2 -0.02490 -0.00628 -0.00014 0.06582 28 A3 -0.00348 -0.01339 -0.00012 0.06868 29 A4 -0.01104 0.01911 -0.00038 0.07066 30 A5 -0.01579 -0.02707 -0.00136 0.07537 31 A6 0.00453 0.00435 -0.00040 0.08447 32 A7 0.00991 0.01612 0.00001 0.09709 33 A8 -0.02910 -0.00593 -0.00016 0.09935 34 A9 -0.01030 -0.06006 0.00018 0.10326 35 A10 0.02887 0.04288 0.00140 0.11139 36 A11 -0.02647 -0.02350 -0.00002 0.12191 37 A12 0.01031 -0.06150 -0.00177 0.14666 38 A13 -0.04808 0.01654 -0.00044 0.15274 39 A14 0.02563 0.01336 0.00137 0.17286 40 A15 0.02050 -0.03802 0.00200 0.23091 41 A16 0.03733 0.01016 -0.01007 0.27571 42 A17 -0.01773 -0.02431 0.00422 0.28884 43 A18 -0.02090 0.01788 0.00362 0.30216 44 A19 0.00057 0.02941 -0.00546 0.32135 45 A20 -0.02322 0.03108 -0.01441 0.34364 46 A21 -0.00312 0.00192 0.00085 0.34943 47 A22 0.03238 -0.01470 -0.00815 0.37561 48 A23 -0.02552 -0.05868 0.01761 0.39085 49 A24 0.00347 -0.06766 -0.00039 0.40049 50 A25 -0.03822 0.00742 0.00347 0.40117 51 A26 0.00757 0.02366 -0.00050 0.40163 52 A27 0.01582 -0.03313 0.00228 0.40677 53 A28 0.02047 0.01289 0.00114 0.41113 54 A29 0.00303 -0.01860 -0.01153 0.41257 55 A30 -0.00701 0.00529 -0.01039 0.41320 56 A31 0.01299 0.00221 -0.00422 0.43328 57 A32 -0.00187 0.01160 -0.00095 0.44477 58 A33 -0.01129 -0.01389 -0.00229 0.45608 59 A34 0.07948 -0.05759 -0.00245 0.52055 60 A35 0.00553 -0.03524 0.01051 0.53875 61 A36 -0.07633 -0.08627 0.00696 0.64948 62 A37 -0.03908 0.01883 -0.01069 0.95752 63 A38 0.00050 0.01779 0.01645 0.97519 64 A39 0.04134 0.04745 0.000001000.00000 65 A40 0.04464 -0.00432 0.000001000.00000 66 A41 -0.08809 -0.03044 0.000001000.00000 67 A42 0.03483 -0.08490 0.000001000.00000 68 A43 0.02037 0.01756 0.000001000.00000 69 A44 -0.03429 0.04910 0.000001000.00000 70 A45 0.01318 -0.00511 0.000001000.00000 71 A46 -0.00864 -0.01642 0.000001000.00000 72 A47 0.00950 -0.00661 0.000001000.00000 73 A48 -0.00089 0.02300 0.000001000.00000 74 A49 0.01512 -0.02270 0.000001000.00000 75 D1 -0.01139 -0.07496 0.000001000.00000 76 D2 0.02233 0.08660 0.000001000.00000 77 D3 0.02392 -0.01434 0.000001000.00000 78 D4 -0.00960 -0.03924 0.000001000.00000 79 D5 0.02413 0.12232 0.000001000.00000 80 D6 0.02571 0.02138 0.000001000.00000 81 D7 -0.01907 -0.04470 0.000001000.00000 82 D8 0.01465 0.11685 0.000001000.00000 83 D9 0.01624 0.01592 0.000001000.00000 84 D10 -0.00697 -0.02503 0.000001000.00000 85 D11 -0.00263 0.01590 0.000001000.00000 86 D12 0.00244 0.01623 0.000001000.00000 87 D13 -0.00162 -0.04731 0.000001000.00000 88 D14 0.00271 -0.00638 0.000001000.00000 89 D15 0.00779 -0.00606 0.000001000.00000 90 D16 0.00838 -0.04744 0.000001000.00000 91 D17 0.01271 -0.00650 0.000001000.00000 92 D18 0.01778 -0.00618 0.000001000.00000 93 D19 0.09509 0.09561 0.000001000.00000 94 D20 0.10484 0.14880 0.000001000.00000 95 D21 0.07236 -0.06223 0.000001000.00000 96 D22 0.08210 -0.00904 0.000001000.00000 97 D23 0.06917 0.01436 0.000001000.00000 98 D24 0.07891 0.06755 0.000001000.00000 99 D25 -0.12264 -0.01328 0.000001000.00000 100 D26 -0.11318 -0.00046 0.000001000.00000 101 D27 -0.13078 -0.01328 0.000001000.00000 102 D28 -0.12648 -0.01436 0.000001000.00000 103 D29 -0.11702 -0.00155 0.000001000.00000 104 D30 -0.13462 -0.01437 0.000001000.00000 105 D31 -0.15263 -0.03921 0.000001000.00000 106 D32 -0.14316 -0.02640 0.000001000.00000 107 D33 -0.16076 -0.03922 0.000001000.00000 108 D34 -0.09446 -0.00431 0.000001000.00000 109 D35 -0.08371 -0.03166 0.000001000.00000 110 D36 -0.10355 -0.05159 0.000001000.00000 111 D37 -0.09280 -0.07894 0.000001000.00000 112 D38 0.07351 -0.09794 0.000001000.00000 113 D39 0.10939 0.03424 0.000001000.00000 114 D40 0.10546 -0.03672 0.000001000.00000 115 D41 0.06305 -0.07450 0.000001000.00000 116 D42 0.09893 0.05767 0.000001000.00000 117 D43 0.09499 -0.01329 0.000001000.00000 118 D44 0.00268 0.10925 0.000001000.00000 119 D45 0.00531 0.06251 0.000001000.00000 120 D46 0.00120 0.05991 0.000001000.00000 121 D47 -0.02007 -0.02663 0.000001000.00000 122 D48 -0.01745 -0.07338 0.000001000.00000 123 D49 -0.02155 -0.07598 0.000001000.00000 124 D50 -0.01650 0.08154 0.000001000.00000 125 D51 -0.01388 0.03479 0.000001000.00000 126 D52 -0.01798 0.03219 0.000001000.00000 127 D53 -0.10955 -0.00718 0.000001000.00000 128 D54 -0.10971 -0.01256 0.000001000.00000 129 D55 -0.12282 0.01153 0.000001000.00000 130 D56 -0.10436 -0.02564 0.000001000.00000 131 D57 -0.10453 -0.03101 0.000001000.00000 132 D58 -0.11763 -0.00692 0.000001000.00000 133 D59 -0.13342 0.00987 0.000001000.00000 134 D60 -0.13359 0.00450 0.000001000.00000 135 D61 -0.14669 0.02859 0.000001000.00000 136 D62 0.07724 -0.00161 0.000001000.00000 137 D63 0.10306 -0.05717 0.000001000.00000 138 D64 0.11896 0.13206 0.000001000.00000 139 D65 0.09829 0.00820 0.000001000.00000 140 D66 0.12411 -0.04735 0.000001000.00000 141 D67 0.14001 0.14187 0.000001000.00000 142 D68 -0.09021 0.03911 0.000001000.00000 143 D69 -0.10693 0.03147 0.000001000.00000 144 D70 0.07402 0.00830 0.000001000.00000 145 D71 0.00167 -0.02033 0.000001000.00000 146 D72 0.00723 0.10150 0.000001000.00000 147 D73 -0.00157 0.07973 0.000001000.00000 148 D74 -0.07392 0.05109 0.000001000.00000 149 D75 -0.06836 0.17292 0.000001000.00000 150 D76 -0.00389 -0.11286 0.000001000.00000 151 D77 -0.07624 -0.14149 0.000001000.00000 152 D78 -0.07068 -0.01966 0.000001000.00000 153 D79 0.04024 -0.03986 0.000001000.00000 154 D80 0.06239 -0.01714 0.000001000.00000 155 D81 0.02008 -0.02860 0.000001000.00000 156 D82 0.04223 -0.00588 0.000001000.00000 157 D83 0.03155 -0.15930 0.000001000.00000 158 D84 0.05370 -0.13657 0.000001000.00000 159 D85 0.04509 -0.00774 0.000001000.00000 160 D86 0.02790 -0.02542 0.000001000.00000 RFO step: Lambda0=4.730401399D-04 Lambda=-3.68458274D-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)= 0.05324580 RMS(Int)= 0.00184038 Iteration 2 RMS(Cart)= 0.00234673 RMS(Int)= 0.00067198 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00067198 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81174 0.00206 0.00000 -0.00897 -0.00860 2.80314 R2 2.88171 -0.00092 0.00000 -0.00378 -0.00368 2.87803 R3 2.12067 -0.00004 0.00000 0.00573 0.00573 2.12640 R4 2.12880 0.00003 0.00000 -0.00505 -0.00505 2.12375 R5 2.62847 -0.00278 0.00000 0.01234 0.01241 2.64088 R6 2.08228 0.00010 0.00000 0.00270 0.00270 2.08498 R7 4.14930 0.00218 0.00000 -0.04277 -0.04309 4.10621 R8 2.64384 0.00425 0.00000 0.00265 0.00353 2.64737 R9 2.07992 -0.00001 0.00000 0.00077 0.00077 2.08069 R10 2.62464 -0.00020 0.00000 -0.00896 -0.00817 2.61647 R11 2.07979 0.00002 0.00000 0.00165 0.00165 2.08145 R12 2.81037 0.00201 0.00000 -0.00884 -0.00912 2.80125 R13 2.08456 -0.00013 0.00000 -0.00195 -0.00195 2.08261 R14 4.11092 0.00201 0.00000 0.20711 0.20682 4.31774 R15 2.12057 -0.00027 0.00000 0.00283 0.00283 2.12341 R16 2.12937 -0.00010 0.00000 0.00019 0.00019 2.12956 R17 2.81254 0.00189 0.00000 0.00739 0.00795 2.82048 R18 2.70534 -0.01228 0.00000 -0.02878 -0.02878 2.67656 R19 2.30454 -0.00430 0.00000 0.00469 0.00469 2.30923 R20 2.65116 0.00229 0.00000 -0.00662 -0.00726 2.64391 R21 2.06406 -0.00008 0.00000 0.00422 0.00422 2.06829 R22 2.80943 0.00445 0.00000 -0.00918 -0.00953 2.79990 R23 2.06525 0.00007 0.00000 -0.00334 -0.00334 2.06191 R24 2.59657 0.03089 0.00000 0.03577 0.03521 2.63177 R25 2.30567 0.01146 0.00000 -0.00030 -0.00030 2.30537 A1 1.98377 0.00014 0.00000 -0.00129 -0.00143 1.98234 A2 1.91687 0.00075 0.00000 -0.00621 -0.00684 1.91003 A3 1.87477 -0.00034 0.00000 0.01476 0.01379 1.88856 A4 1.92934 -0.00079 0.00000 -0.04312 -0.04344 1.88590 A5 1.89493 0.00030 0.00000 0.04227 0.04206 1.93699 A6 1.85904 -0.00006 0.00000 -0.00392 -0.00323 1.85581 A7 2.09414 0.00021 0.00000 0.00671 0.00638 2.10051 A8 2.02695 -0.00006 0.00000 0.02185 0.02089 2.04783 A9 1.64440 0.00055 0.00000 0.02206 0.02286 1.66726 A10 2.10078 0.00001 0.00000 -0.03788 -0.03696 2.06382 A11 1.69729 -0.00086 0.00000 -0.02632 -0.02673 1.67055 A12 1.69708 -0.00008 0.00000 0.03219 0.03104 1.72812 A13 2.06192 0.00018 0.00000 0.01117 0.00952 2.07144 A14 2.10715 0.00004 0.00000 0.00232 0.00108 2.10823 A15 2.09887 -0.00013 0.00000 0.00219 0.00105 2.09992 A16 2.06043 0.00002 0.00000 0.01110 0.01149 2.07192 A17 2.09974 0.00009 0.00000 -0.00582 -0.00600 2.09375 A18 2.11128 -0.00011 0.00000 -0.00537 -0.00552 2.10576 A19 2.09921 -0.00089 0.00000 0.00352 0.00166 2.10087 A20 2.09908 0.00037 0.00000 -0.03615 -0.03359 2.06548 A21 1.70163 -0.00104 0.00000 -0.09923 -0.09872 1.60291 A22 2.02171 0.00069 0.00000 0.03914 0.03807 2.05977 A23 1.65314 0.00048 0.00000 0.00081 -0.00008 1.65306 A24 1.68893 0.00018 0.00000 0.08688 0.08478 1.77372 A25 1.97593 0.00087 0.00000 0.02711 0.02692 2.00285 A26 1.92886 -0.00064 0.00000 -0.02724 -0.02690 1.90196 A27 1.89722 -0.00011 0.00000 0.01235 0.01208 1.90930 A28 1.92672 -0.00007 0.00000 -0.00345 -0.00344 1.92328 A29 1.87370 -0.00030 0.00000 -0.00833 -0.00844 1.86526 A30 1.85644 0.00022 0.00000 -0.00116 -0.00115 1.85529 A31 1.88570 0.00504 0.00000 0.00798 0.00787 1.89357 A32 2.35412 0.00134 0.00000 -0.00907 -0.00904 2.34508 A33 2.04331 -0.00638 0.00000 0.00119 0.00122 2.04453 A34 1.73598 -0.00099 0.00000 0.04546 0.04673 1.78271 A35 1.86903 -0.00003 0.00000 0.00702 0.00596 1.87499 A36 1.53305 0.00001 0.00000 0.01950 0.02001 1.55305 A37 1.87018 0.00234 0.00000 -0.00682 -0.00810 1.86208 A38 2.11133 -0.00143 0.00000 -0.03349 -0.03471 2.07662 A39 2.20670 -0.00060 0.00000 0.00670 0.00629 2.21299 A40 1.87905 -0.00002 0.00000 -0.00346 -0.00403 1.87502 A41 1.74648 -0.00079 0.00000 0.02160 0.02144 1.76792 A42 1.54984 -0.00022 0.00000 -0.05673 -0.05635 1.49349 A43 1.86272 0.00091 0.00000 0.01227 0.01182 1.87454 A44 2.20864 -0.00041 0.00000 -0.00039 -0.00126 2.20738 A45 2.09819 -0.00003 0.00000 0.01106 0.01115 2.10934 A46 1.92151 -0.00713 0.00000 -0.01396 -0.01544 1.90608 A47 2.35854 -0.00414 0.00000 0.00377 0.00438 2.36292 A48 2.00313 0.01127 0.00000 0.01015 0.01075 2.01388 A49 1.88462 -0.00116 0.00000 0.00107 -0.00067 1.88395 D1 0.56040 -0.00039 0.00000 -0.06290 -0.06275 0.49766 D2 -2.94870 0.00006 0.00000 -0.09773 -0.09791 -3.04661 D3 -1.20012 0.00024 0.00000 -0.04665 -0.04649 -1.24661 D4 2.73195 -0.00075 0.00000 -0.12551 -0.12528 2.60667 D5 -0.77716 -0.00030 0.00000 -0.16034 -0.16044 -0.93760 D6 0.97142 -0.00012 0.00000 -0.10925 -0.10903 0.86240 D7 -1.53616 -0.00062 0.00000 -0.12527 -0.12514 -1.66130 D8 1.23792 -0.00017 0.00000 -0.16010 -0.16030 1.07762 D9 2.98651 0.00001 0.00000 -0.10901 -0.10889 2.87762 D10 0.00272 0.00019 0.00000 0.02135 0.02192 0.02464 D11 2.17431 0.00025 0.00000 0.01592 0.01617 2.19048 D12 -2.07769 0.00009 0.00000 0.00641 0.00659 -2.07109 D13 -2.16208 -0.00029 0.00000 0.06426 0.06420 -2.09788 D14 0.00951 -0.00022 0.00000 0.05882 0.05845 0.06796 D15 2.04070 -0.00038 0.00000 0.04931 0.04888 2.08957 D16 2.08785 0.00006 0.00000 0.06846 0.06913 2.15698 D17 -2.02375 0.00012 0.00000 0.06302 0.06338 -1.96036 D18 0.00744 -0.00004 0.00000 0.05351 0.05381 0.06125 D19 -0.58687 0.00060 0.00000 0.03015 0.03070 -0.55617 D20 2.74097 0.00008 0.00000 -0.06494 -0.06479 2.67618 D21 2.93788 0.00014 0.00000 0.05335 0.05382 2.99171 D22 -0.01747 -0.00038 0.00000 -0.04174 -0.04166 -0.05913 D23 1.14357 0.00078 0.00000 0.04165 0.04267 1.18624 D24 -1.81178 0.00026 0.00000 -0.05344 -0.05282 -1.86460 D25 3.05677 0.00150 0.00000 0.03249 0.03233 3.08910 D26 1.11336 -0.00064 0.00000 0.01985 0.02008 1.13344 D27 -1.11371 0.00000 0.00000 0.00440 0.00466 -1.10905 D28 0.94550 0.00132 0.00000 0.02567 0.02610 0.97160 D29 -0.99791 -0.00082 0.00000 0.01302 0.01386 -0.98406 D30 3.05820 -0.00018 0.00000 -0.00242 -0.00156 3.05664 D31 -1.18370 0.00153 0.00000 0.06347 0.06381 -1.11989 D32 -3.12711 -0.00061 0.00000 0.05083 0.05156 -3.07555 D33 0.92901 0.00003 0.00000 0.03538 0.03615 0.96515 D34 -0.00025 -0.00020 0.00000 0.03910 0.03940 0.03915 D35 -2.97946 -0.00021 0.00000 0.04022 0.04007 -2.93939 D36 2.95601 0.00033 0.00000 0.13372 0.13442 3.09043 D37 -0.02320 0.00032 0.00000 0.13485 0.13509 0.11189 D38 0.59232 -0.00072 0.00000 -0.08546 -0.08547 0.50685 D39 -2.93914 -0.00009 0.00000 -0.05764 -0.05896 -2.99810 D40 -1.15223 -0.00043 0.00000 -0.02615 -0.02608 -1.17831 D41 -2.71277 -0.00069 0.00000 -0.08662 -0.08618 -2.79895 D42 0.03895 -0.00006 0.00000 -0.05880 -0.05967 -0.02072 D43 1.82586 -0.00040 0.00000 -0.02731 -0.02679 1.79907 D44 -0.56767 0.00065 0.00000 0.04688 0.04722 -0.52046 D45 -2.74043 0.00089 0.00000 0.06527 0.06547 -2.67496 D46 1.52622 0.00084 0.00000 0.07313 0.07328 1.59950 D47 2.94724 0.00010 0.00000 0.03604 0.03610 2.98334 D48 0.77449 0.00035 0.00000 0.05444 0.05435 0.82884 D49 -1.24205 0.00029 0.00000 0.06230 0.06216 -1.17989 D50 1.20424 -0.00046 0.00000 -0.06857 -0.06813 1.13610 D51 -0.96852 -0.00021 0.00000 -0.05017 -0.04988 -1.01840 D52 -2.98506 -0.00027 0.00000 -0.04231 -0.04207 -3.02712 D53 1.00742 -0.00017 0.00000 0.04393 0.04457 1.05199 D54 -0.93516 -0.00083 0.00000 0.02271 0.02398 -0.91118 D55 -3.03829 -0.00069 0.00000 0.02069 0.02216 -3.01613 D56 -1.11151 0.00084 0.00000 0.05773 0.05726 -1.05425 D57 -3.05409 0.00017 0.00000 0.03650 0.03667 -3.01742 D58 1.12596 0.00031 0.00000 0.03449 0.03485 1.16081 D59 3.13396 0.00002 0.00000 0.00450 0.00271 3.13667 D60 1.19138 -0.00064 0.00000 -0.01673 -0.01789 1.17350 D61 -0.91175 -0.00050 0.00000 -0.01875 -0.01971 -0.93146 D62 -1.95020 -0.00015 0.00000 -0.02546 -0.02545 -1.97565 D63 -0.00769 0.00012 0.00000 -0.00185 -0.00265 -0.01035 D64 2.70673 0.00073 0.00000 -0.06957 -0.06858 2.63816 D65 1.20270 -0.00027 0.00000 -0.03744 -0.03734 1.16536 D66 -3.13798 0.00000 0.00000 -0.01383 -0.01454 3.13067 D67 -0.42355 0.00061 0.00000 -0.08155 -0.08047 -0.50402 D68 0.00282 0.00004 0.00000 0.06018 0.06073 0.06355 D69 3.13541 0.00018 0.00000 0.06963 0.07019 -3.07758 D70 -0.00368 0.00011 0.00000 -0.02933 -0.02865 -0.03232 D71 1.85844 -0.00041 0.00000 -0.00124 -0.00105 1.85739 D72 -1.78464 0.00062 0.00000 0.04947 0.04970 -1.73494 D73 -1.85298 0.00029 0.00000 -0.08048 -0.08038 -1.93336 D74 0.00914 -0.00023 0.00000 -0.05239 -0.05278 -0.04365 D75 2.64925 0.00079 0.00000 -0.00168 -0.00204 2.64721 D76 1.74592 -0.00017 0.00000 0.00505 0.00576 1.75168 D77 -2.67515 -0.00069 0.00000 0.03315 0.03336 -2.64179 D78 -0.03504 0.00034 0.00000 0.08386 0.08411 0.04906 D79 1.94750 0.00025 0.00000 0.10185 0.10121 2.04871 D80 -1.19209 -0.00010 0.00000 0.12848 0.12823 -1.06386 D81 -0.00779 0.00031 0.00000 0.09323 0.09296 0.08517 D82 3.13580 -0.00005 0.00000 0.11986 0.11999 -3.02740 D83 -2.68605 -0.00048 0.00000 0.05037 0.04995 -2.63609 D84 0.45755 -0.00084 0.00000 0.07701 0.07698 0.53453 D85 0.00290 -0.00021 0.00000 -0.09409 -0.09397 -0.09107 D86 -3.14025 0.00006 0.00000 -0.11478 -0.11498 3.02796 Item Value Threshold Converged? Maximum Force 0.030892 0.000450 NO RMS Force 0.003192 0.000300 NO Maximum Displacement 0.278997 0.001800 NO RMS Displacement 0.053936 0.001200 NO Predicted change in Energy=-2.220537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073150 -0.648353 0.422216 2 6 0 -0.247437 -1.175790 0.844366 3 6 0 -1.415982 -0.741369 0.212884 4 6 0 -1.466770 0.569107 -0.279731 5 6 0 -0.341419 1.367359 -0.163841 6 6 0 1.010690 0.759818 -0.154531 7 1 0 1.769926 -0.632783 1.305634 8 1 0 -0.262600 -2.153476 1.355471 9 1 0 -2.309940 -1.383202 0.178187 10 1 0 -2.427635 0.997145 -0.606416 11 1 0 -0.427677 2.434461 -0.425403 12 1 0 1.727490 1.417221 0.408166 13 1 0 1.369010 0.742902 -1.222826 14 1 0 1.517908 -1.367174 -0.318392 15 6 0 -1.798750 -0.246704 3.090186 16 6 0 -0.444867 0.118174 2.578788 17 6 0 -0.532908 1.434159 2.111989 18 6 0 -1.940548 1.867935 2.272152 19 8 0 -2.656320 0.868650 2.926860 20 1 0 0.434844 -0.365135 3.015171 21 1 0 0.276871 2.164469 2.074086 22 8 0 -2.588638 2.850013 1.950005 23 8 0 -2.281231 -1.252601 3.588828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483358 0.000000 3 C 2.499650 1.397494 0.000000 4 C 2.902780 2.407288 1.400927 0.000000 5 C 2.531316 2.737320 2.396526 1.384576 0.000000 6 C 1.522985 2.515404 2.877029 2.487942 1.482360 7 H 1.125241 2.139480 3.369852 3.799227 3.258481 8 H 2.218240 1.103326 2.151707 3.396523 3.835466 9 H 3.470569 2.177323 1.101052 2.175347 3.399653 10 H 4.002654 3.402893 2.171894 1.101454 2.164539 11 H 3.531951 3.831281 3.386747 2.140206 1.102072 12 H 2.166784 3.288512 3.818253 3.375766 2.147105 13 H 2.174692 3.250779 3.467060 2.993541 2.106410 14 H 1.123838 2.122516 3.046571 3.557946 3.310385 15 C 3.940456 2.883311 2.944498 3.483116 3.913784 16 C 2.746406 2.172911 2.698033 3.069000 3.015490 17 C 3.125958 2.915510 3.019825 2.709380 2.284849 18 C 4.340086 3.764235 3.365148 2.902331 2.956663 19 O 4.741676 3.784077 3.390614 3.433217 3.893573 20 H 2.685342 2.415588 3.379337 3.917311 3.702733 21 H 3.357782 3.597838 3.843659 3.335553 2.454788 22 O 5.289745 4.786518 4.158213 3.381249 3.422953 23 O 4.652356 3.416766 3.522359 4.352897 4.970873 6 7 8 9 10 6 C 0.000000 7 H 2.155890 0.000000 8 H 3.519753 2.538927 0.000000 9 H 3.966084 4.298787 2.484134 0.000000 10 H 3.476004 4.892047 4.296835 2.509085 0.000000 11 H 2.224117 4.151377 4.924219 4.299045 2.469510 12 H 1.123659 2.238251 4.196156 4.918953 4.297779 13 H 1.126913 2.906261 4.206992 4.474129 3.854752 14 H 2.192765 1.800084 2.567158 3.859957 4.608717 15 C 4.408427 4.008632 3.000795 3.167442 3.950636 16 C 3.162498 2.662737 2.586526 3.390504 3.853503 17 C 2.823924 3.197734 3.676481 3.851618 3.342260 18 C 3.978257 4.577703 4.452815 3.884718 3.046586 19 O 4.791010 4.947153 4.163220 3.570158 3.543000 20 H 3.412350 2.185542 2.537557 4.076614 4.813054 21 H 2.734642 3.262568 4.410451 4.782467 3.982724 22 O 4.664028 5.616241 5.549669 4.597513 3.161382 23 O 5.375808 4.691377 3.142344 3.413262 4.762653 11 12 13 14 15 11 H 0.000000 12 H 2.524749 0.000000 13 H 2.593325 1.800930 0.000000 14 H 4.271906 2.885250 2.300564 0.000000 15 C 4.629023 4.732467 5.442067 4.886110 0.000000 16 C 3.793501 3.334405 4.258252 3.801631 1.492535 17 C 2.729476 2.830671 3.900785 4.237932 2.320458 18 C 3.144287 4.139093 4.943051 5.397941 2.271780 19 O 4.319292 5.085522 5.782645 5.740622 1.416375 20 H 4.518764 3.412360 4.478954 3.645511 2.237989 21 H 2.610887 2.331944 3.752765 4.442592 3.339823 22 O 3.238056 4.801992 5.492700 6.308250 3.393169 23 O 5.757095 5.771863 6.360684 5.450958 1.221990 16 17 18 19 20 16 C 0.000000 17 C 1.399096 0.000000 18 C 2.322230 1.481643 0.000000 19 O 2.361121 2.343649 1.392674 0.000000 20 H 1.094491 2.233773 3.343826 3.329463 0.000000 21 H 2.227768 1.091115 2.245910 3.318129 2.703607 22 O 3.529032 2.501381 1.219950 2.210119 4.540177 23 O 2.504283 3.529357 3.404033 2.253575 2.914403 21 22 23 21 H 0.000000 22 O 2.948985 0.000000 23 O 4.529315 4.428508 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.369648 -0.889729 -0.496884 2 6 0 -1.258029 -1.375292 0.356861 3 6 0 -0.824687 -0.619357 1.449457 4 6 0 -0.906580 0.777231 1.375763 5 6 0 -1.456934 1.352412 0.242922 6 6 0 -2.485674 0.628188 -0.541032 7 1 0 -2.222133 -1.258960 -1.549535 8 1 0 -1.059218 -2.460551 0.360952 9 1 0 -0.348390 -1.103199 2.316263 10 1 0 -0.401947 1.398566 2.132393 11 1 0 -1.394338 2.446757 0.128663 12 1 0 -2.465140 0.965161 -1.612777 13 1 0 -3.488253 0.938953 -0.130919 14 1 0 -3.324004 -1.355739 -0.129388 15 6 0 1.554882 -1.104505 -0.215582 16 6 0 0.328824 -0.743542 -0.986394 17 6 0 0.291690 0.653564 -1.051086 18 6 0 1.447509 1.163900 -0.277198 19 8 0 2.224843 0.089332 0.147769 20 1 0 -0.052440 -1.444836 -1.735215 21 1 0 -0.162447 1.254479 -1.840511 22 8 0 1.838145 2.264188 0.076422 23 8 0 2.060787 -2.158252 0.140698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2645517 0.8370573 0.6375093 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 466.9840436199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999561 0.018596 0.000277 -0.023079 Ang= 3.40 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) = -0.495400046024E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 0.002249064 0.005162785 0.007129414 2 6 -0.019223520 -0.004939278 -0.015664071 3 6 0.013032925 -0.012829573 0.003898527 4 6 0.003696588 0.007814201 0.000266822 5 6 -0.010872904 -0.005105292 -0.006365692 6 6 0.004830488 0.001255232 -0.000392063 7 1 0.001084337 -0.002213133 -0.000511356 8 1 0.002293718 0.001370681 0.001414937 9 1 -0.000416543 0.001646736 0.003461294 10 1 0.000112449 -0.000370396 -0.000329564 11 1 0.003428304 0.000852335 0.003591499 12 1 -0.000503509 0.000883059 -0.000335366 13 1 0.000298542 -0.000590966 -0.000012964 14 1 -0.000877411 0.001372591 -0.001830110 15 6 -0.004086638 -0.003778794 -0.001066413 16 6 -0.000786262 0.010046654 0.010756936 17 6 0.008838626 -0.001841710 0.006156409 18 6 0.001447726 0.007642522 -0.007352573 19 8 -0.006170734 -0.019699743 0.007490794 20 1 0.000498601 -0.000923731 -0.003784124 21 1 0.000433103 -0.000315531 -0.004338067 22 8 -0.000176065 0.007244789 -0.000570838 23 8 0.000869115 0.007316563 -0.001613431 ------------------------------------------------------------------- Cartesian Forces: Max 0.019699743 RMS 0.006054852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015926461 RMS 0.002429632 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 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 --- -0.07101 0.00062 0.00391 0.00757 0.00944 Eigenvalues --- 0.01092 0.01178 0.01514 0.01834 0.02104 Eigenvalues --- 0.02471 0.03106 0.03167 0.03357 0.03470 Eigenvalues --- 0.03720 0.03760 0.03868 0.03960 0.04150 Eigenvalues --- 0.04389 0.04520 0.04759 0.05427 0.05515 Eigenvalues --- 0.06252 0.06609 0.06857 0.07061 0.07502 Eigenvalues --- 0.08439 0.09675 0.09933 0.10527 0.11157 Eigenvalues --- 0.12183 0.14607 0.15290 0.17181 0.23178 Eigenvalues --- 0.27627 0.28801 0.30197 0.32167 0.34473 Eigenvalues --- 0.35070 0.37479 0.39102 0.40047 0.40119 Eigenvalues --- 0.40161 0.40680 0.41112 0.41255 0.41315 Eigenvalues --- 0.43362 0.44467 0.45523 0.52020 0.53912 Eigenvalues --- 0.64998 0.95835 0.975431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D83 D77 1 0.58177 0.52305 0.17225 -0.14351 -0.13229 D20 D44 D38 D72 D67 1 0.12710 0.12515 -0.12469 0.11803 0.11436 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05409 -0.02577 0.01130 -0.07101 2 R2 0.00622 0.00226 0.00013 0.00062 3 R3 0.00528 0.00134 0.00113 0.00391 4 R4 0.00515 0.00240 0.00225 0.00757 5 R5 0.02341 -0.08349 -0.00157 0.00944 6 R6 0.00319 -0.00604 -0.00134 0.01092 7 R7 -0.42737 0.58177 -0.00218 0.01178 8 R8 -0.01612 0.08084 -0.00210 0.01514 9 R9 0.00297 0.00398 -0.00228 0.01834 10 R10 0.12361 -0.08959 0.00174 0.02104 11 R11 0.00301 0.00187 -0.00078 0.02471 12 R12 -0.06391 -0.01913 0.00037 0.03106 13 R13 0.00307 0.00062 -0.00051 0.03167 14 R14 -0.39400 0.52305 -0.00300 0.03357 15 R15 0.00513 -0.00122 -0.00332 0.03470 16 R16 0.00544 0.00402 0.00237 0.03720 17 R17 0.00497 0.00228 -0.00188 0.03760 18 R18 0.01458 -0.00782 -0.00118 0.03868 19 R19 -0.00348 -0.00528 -0.00017 0.03960 20 R20 0.08251 -0.10242 0.00327 0.04150 21 R21 0.00234 -0.00914 -0.00119 0.04389 22 R22 -0.01831 0.00237 -0.00053 0.04520 23 R23 0.00202 -0.00600 -0.00029 0.04759 24 R24 -0.00747 0.04940 0.00317 0.05427 25 R25 -0.00368 0.00672 -0.00071 0.05515 26 A1 0.04891 0.01929 0.00003 0.06252 27 A2 -0.02534 -0.00730 0.00089 0.06609 28 A3 -0.00311 -0.00897 -0.00020 0.06857 29 A4 -0.01105 0.00722 -0.00063 0.07061 30 A5 -0.01584 -0.01397 -0.00211 0.07502 31 A6 0.00328 0.00278 -0.00222 0.08439 32 A7 0.01274 0.01591 0.00414 0.09675 33 A8 -0.02740 0.00572 0.00103 0.09933 34 A9 -0.01366 -0.05178 0.00123 0.10527 35 A10 0.02988 0.03186 -0.00132 0.11157 36 A11 -0.03219 -0.03043 -0.00021 0.12183 37 A12 0.00829 -0.05243 -0.00092 0.14607 38 A13 -0.04703 0.01794 0.00008 0.15290 39 A14 0.02468 0.01536 -0.00142 0.17181 40 A15 0.02162 -0.03488 -0.00171 0.23178 41 A16 0.04200 0.01234 -0.00270 0.27627 42 A17 -0.01986 -0.02558 0.00181 0.28801 43 A18 -0.02370 0.01706 0.00346 0.30197 44 A19 0.00016 0.02675 -0.00445 0.32167 45 A20 -0.02392 0.01726 -0.00445 0.34473 46 A21 -0.00805 -0.02860 0.00823 0.35070 47 A22 0.03678 0.00131 -0.00303 0.37479 48 A23 -0.03006 -0.05611 0.01230 0.39102 49 A24 0.00080 -0.04028 -0.00005 0.40047 50 A25 -0.03475 0.01377 0.00303 0.40119 51 A26 0.00555 0.01667 0.00002 0.40161 52 A27 0.01668 -0.02917 -0.00122 0.40680 53 A28 0.02139 0.01192 0.00140 0.41112 54 A29 0.00061 -0.01908 -0.00695 0.41255 55 A30 -0.00779 0.00398 -0.00408 0.41315 56 A31 0.01255 -0.00083 -0.00754 0.43362 57 A32 0.00128 0.00929 0.00157 0.44467 58 A33 -0.01383 -0.00846 -0.00037 0.45523 59 A34 0.07924 -0.04194 -0.00795 0.52020 60 A35 0.00556 -0.03471 0.00634 0.53912 61 A36 -0.08196 -0.08189 0.00320 0.64998 62 A37 -0.03930 0.01828 -0.00985 0.95835 63 A38 0.00049 0.01323 0.00763 0.97543 64 A39 0.04585 0.05567 0.000001000.00000 65 A40 0.04604 -0.00519 0.000001000.00000 66 A41 -0.09160 -0.02399 0.000001000.00000 67 A42 0.02507 -0.10113 0.000001000.00000 68 A43 0.02094 0.01939 0.000001000.00000 69 A44 -0.02899 0.04596 0.000001000.00000 70 A45 0.01316 -0.00392 0.000001000.00000 71 A46 -0.00945 -0.01656 0.000001000.00000 72 A47 0.01303 -0.00370 0.000001000.00000 73 A48 -0.00409 0.01956 0.000001000.00000 74 A49 0.01787 -0.02291 0.000001000.00000 75 D1 -0.02960 -0.09470 0.000001000.00000 76 D2 0.01812 0.05707 0.000001000.00000 77 D3 0.01405 -0.03045 0.000001000.00000 78 D4 -0.02914 -0.07775 0.000001000.00000 79 D5 0.01859 0.07403 0.000001000.00000 80 D6 0.01451 -0.01350 0.000001000.00000 81 D7 -0.04044 -0.08326 0.000001000.00000 82 D8 0.00728 0.06852 0.000001000.00000 83 D9 0.00321 -0.01900 0.000001000.00000 84 D10 0.00276 -0.01748 0.000001000.00000 85 D11 0.01009 0.02142 0.000001000.00000 86 D12 0.01309 0.01936 0.000001000.00000 87 D13 0.01098 -0.02591 0.000001000.00000 88 D14 0.01832 0.01299 0.000001000.00000 89 D15 0.02132 0.01093 0.000001000.00000 90 D16 0.02228 -0.02579 0.000001000.00000 91 D17 0.02961 0.01311 0.000001000.00000 92 D18 0.03261 0.01105 0.000001000.00000 93 D19 0.10243 0.10543 0.000001000.00000 94 D20 0.11050 0.12710 0.000001000.00000 95 D21 0.06723 -0.04177 0.000001000.00000 96 D22 0.07530 -0.02010 0.000001000.00000 97 D23 0.06926 0.02913 0.000001000.00000 98 D24 0.07733 0.05080 0.000001000.00000 99 D25 -0.12957 -0.00325 0.000001000.00000 100 D26 -0.12177 0.00683 0.000001000.00000 101 D27 -0.14049 -0.01331 0.000001000.00000 102 D28 -0.13456 -0.00507 0.000001000.00000 103 D29 -0.12675 0.00502 0.000001000.00000 104 D30 -0.14547 -0.01512 0.000001000.00000 105 D31 -0.15940 -0.01986 0.000001000.00000 106 D32 -0.15160 -0.00977 0.000001000.00000 107 D33 -0.17032 -0.02991 0.000001000.00000 108 D34 -0.08847 0.00934 0.000001000.00000 109 D35 -0.07555 -0.01861 0.000001000.00000 110 D36 -0.09632 -0.00955 0.000001000.00000 111 D37 -0.08339 -0.03749 0.000001000.00000 112 D38 0.05634 -0.12469 0.000001000.00000 113 D39 0.10377 0.01438 0.000001000.00000 114 D40 0.09607 -0.04511 0.000001000.00000 115 D41 0.04375 -0.10066 0.000001000.00000 116 D42 0.09118 0.03841 0.000001000.00000 117 D43 0.08348 -0.02108 0.000001000.00000 118 D44 0.00743 0.12515 0.000001000.00000 119 D45 0.00893 0.08324 0.000001000.00000 120 D46 0.00694 0.08296 0.000001000.00000 121 D47 -0.02754 -0.01670 0.000001000.00000 122 D48 -0.02603 -0.05861 0.000001000.00000 123 D49 -0.02803 -0.05889 0.000001000.00000 124 D50 -0.01984 0.06194 0.000001000.00000 125 D51 -0.01834 0.02003 0.000001000.00000 126 D52 -0.02033 0.01975 0.000001000.00000 127 D53 -0.11407 0.00750 0.000001000.00000 128 D54 -0.11441 -0.00198 0.000001000.00000 129 D55 -0.12993 0.02154 0.000001000.00000 130 D56 -0.11071 -0.01132 0.000001000.00000 131 D57 -0.11105 -0.02079 0.000001000.00000 132 D58 -0.12657 0.00272 0.000001000.00000 133 D59 -0.14069 0.01187 0.000001000.00000 134 D60 -0.14104 0.00240 0.000001000.00000 135 D61 -0.15655 0.02591 0.000001000.00000 136 D62 0.07263 -0.00950 0.000001000.00000 137 D63 0.09753 -0.05864 0.000001000.00000 138 D64 0.12299 0.10736 0.000001000.00000 139 D65 0.09305 -0.00249 0.000001000.00000 140 D66 0.11795 -0.05164 0.000001000.00000 141 D67 0.14341 0.11436 0.000001000.00000 142 D68 -0.08674 0.05832 0.000001000.00000 143 D69 -0.10316 0.05269 0.000001000.00000 144 D70 0.08128 0.00042 0.000001000.00000 145 D71 0.00643 -0.02062 0.000001000.00000 146 D72 0.02419 0.11803 0.000001000.00000 147 D73 0.00639 0.05465 0.000001000.00000 148 D74 -0.06845 0.03361 0.000001000.00000 149 D75 -0.05069 0.17225 0.000001000.00000 150 D76 -0.00167 -0.11125 0.000001000.00000 151 D77 -0.07652 -0.13229 0.000001000.00000 152 D78 -0.05876 0.00636 0.000001000.00000 153 D79 0.03645 -0.00837 0.000001000.00000 154 D80 0.06032 0.02382 0.000001000.00000 155 D81 0.01705 0.00077 0.000001000.00000 156 D82 0.04092 0.03296 0.000001000.00000 157 D83 0.01374 -0.14351 0.000001000.00000 158 D84 0.03761 -0.11132 0.000001000.00000 159 D85 0.04499 -0.03593 0.000001000.00000 160 D86 0.02677 -0.06124 0.000001000.00000 RFO step: Lambda0=1.754646451D-03 Lambda=-4.78487917D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03514080 RMS(Int)= 0.00085538 Iteration 2 RMS(Cart)= 0.00113055 RMS(Int)= 0.00033426 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00033426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80314 0.00388 0.00000 0.01745 0.01777 2.82091 R2 2.87803 -0.00052 0.00000 -0.00148 -0.00150 2.87652 R3 2.12640 0.00024 0.00000 -0.00330 -0.00330 2.12310 R4 2.12375 -0.00002 0.00000 0.00254 0.00254 2.12629 R5 2.64088 -0.01407 0.00000 -0.02245 -0.02248 2.61840 R6 2.08498 -0.00059 0.00000 -0.00072 -0.00072 2.08426 R7 4.10621 0.00641 0.00000 -0.03561 -0.03566 4.07055 R8 2.64737 0.00707 0.00000 -0.00522 -0.00472 2.64265 R9 2.08069 -0.00073 0.00000 -0.00069 -0.00069 2.07999 R10 2.61647 -0.00390 0.00000 0.01262 0.01313 2.62960 R11 2.08145 -0.00014 0.00000 -0.00134 -0.00134 2.08010 R12 2.80125 0.00163 0.00000 0.01784 0.01750 2.81876 R13 2.08261 -0.00030 0.00000 0.00067 0.00067 2.08328 R14 4.31774 0.00089 0.00000 -0.20477 -0.20502 4.11272 R15 2.12341 0.00003 0.00000 -0.00146 -0.00146 2.12195 R16 2.12956 0.00012 0.00000 -0.00153 -0.00153 2.12803 R17 2.82048 0.00261 0.00000 -0.00351 -0.00336 2.81712 R18 2.67656 -0.00554 0.00000 -0.01537 -0.01541 2.66115 R19 2.30923 -0.00702 0.00000 -0.00446 -0.00446 2.30477 R20 2.64391 -0.00170 0.00000 0.01722 0.01687 2.66078 R21 2.06829 -0.00070 0.00000 -0.00182 -0.00182 2.06647 R22 2.79990 0.00550 0.00000 0.01761 0.01753 2.81743 R23 2.06191 0.00026 0.00000 0.00300 0.00300 2.06491 R24 2.63177 0.01593 0.00000 0.03172 0.03155 2.66333 R25 2.30537 0.00608 0.00000 0.00045 0.00045 2.30582 A1 1.98234 0.00115 0.00000 0.00109 0.00119 1.98353 A2 1.91003 -0.00010 0.00000 0.00377 0.00342 1.91345 A3 1.88856 -0.00027 0.00000 -0.00404 -0.00438 1.88418 A4 1.88590 0.00080 0.00000 0.02769 0.02763 1.91353 A5 1.93699 -0.00172 0.00000 -0.02787 -0.02803 1.90896 A6 1.85581 0.00008 0.00000 -0.00045 -0.00016 1.85565 A7 2.10051 0.00119 0.00000 0.00263 0.00262 2.10313 A8 2.04783 -0.00111 0.00000 -0.02808 -0.02844 2.01940 A9 1.66726 -0.00249 0.00000 -0.03251 -0.03200 1.63526 A10 2.06382 0.00049 0.00000 0.02844 0.02874 2.09255 A11 1.67055 0.00077 0.00000 0.02310 0.02273 1.69329 A12 1.72812 0.00031 0.00000 0.00164 0.00049 1.72861 A13 2.07144 0.00028 0.00000 -0.00407 -0.00492 2.06652 A14 2.10823 -0.00047 0.00000 -0.00015 -0.00060 2.10762 A15 2.09992 0.00007 0.00000 -0.00074 -0.00114 2.09877 A16 2.07192 0.00008 0.00000 -0.00791 -0.00768 2.06424 A17 2.09375 -0.00019 0.00000 0.00436 0.00421 2.09796 A18 2.10576 0.00013 0.00000 0.00127 0.00111 2.10688 A19 2.10087 0.00042 0.00000 -0.00571 -0.00684 2.09403 A20 2.06548 0.00221 0.00000 0.03032 0.03093 2.09641 A21 1.60291 0.00011 0.00000 0.06652 0.06667 1.66958 A22 2.05977 -0.00215 0.00000 -0.03546 -0.03558 2.02419 A23 1.65306 0.00000 0.00000 0.00543 0.00527 1.65833 A24 1.77372 -0.00138 0.00000 -0.04138 -0.04250 1.73122 A25 2.00285 -0.00214 0.00000 -0.02156 -0.02191 1.98094 A26 1.90196 0.00168 0.00000 0.01617 0.01623 1.91820 A27 1.90930 -0.00013 0.00000 -0.00047 -0.00040 1.90891 A28 1.92328 -0.00031 0.00000 -0.00547 -0.00530 1.91798 A29 1.86526 0.00132 0.00000 0.01167 0.01177 1.87703 A30 1.85529 -0.00033 0.00000 0.00099 0.00091 1.85620 A31 1.89357 0.00288 0.00000 0.00961 0.00950 1.90307 A32 2.34508 0.00144 0.00000 0.00780 0.00785 2.35293 A33 2.04453 -0.00432 0.00000 -0.01740 -0.01735 2.02718 A34 1.78271 -0.00189 0.00000 -0.01527 -0.01490 1.76781 A35 1.87499 -0.00042 0.00000 0.00165 0.00133 1.87632 A36 1.55305 -0.00019 0.00000 0.00015 0.00008 1.55313 A37 1.86208 0.00210 0.00000 0.00575 0.00543 1.86751 A38 2.07662 -0.00003 0.00000 0.02019 0.02027 2.09690 A39 2.21299 -0.00087 0.00000 -0.01879 -0.01850 2.19450 A40 1.87502 0.00014 0.00000 0.00465 0.00425 1.87927 A41 1.76792 -0.00046 0.00000 -0.00960 -0.00958 1.75834 A42 1.49349 -0.00100 0.00000 0.03500 0.03542 1.52890 A43 1.87454 -0.00033 0.00000 -0.00770 -0.00783 1.86671 A44 2.20738 0.00083 0.00000 -0.00707 -0.00736 2.20002 A45 2.10934 0.00014 0.00000 -0.00018 -0.00042 2.10892 A46 1.90608 -0.00275 0.00000 -0.00295 -0.00343 1.90264 A47 2.36292 -0.00208 0.00000 -0.00963 -0.00945 2.35347 A48 2.01388 0.00483 0.00000 0.01295 0.01314 2.02702 A49 1.88395 -0.00185 0.00000 0.00077 0.00017 1.88412 D1 0.49766 -0.00116 0.00000 0.01021 0.01012 0.50777 D2 -3.04661 0.00048 0.00000 0.02467 0.02435 -3.02227 D3 -1.24661 -0.00079 0.00000 0.00238 0.00247 -1.24414 D4 2.60667 0.00057 0.00000 0.04914 0.04915 2.65581 D5 -0.93760 0.00221 0.00000 0.06359 0.06338 -0.87423 D6 0.86240 0.00094 0.00000 0.04131 0.04150 0.90390 D7 -1.66130 0.00046 0.00000 0.04840 0.04837 -1.61293 D8 1.07762 0.00210 0.00000 0.06285 0.06260 1.14022 D9 2.87762 0.00084 0.00000 0.04057 0.04073 2.91834 D10 0.02464 0.00103 0.00000 0.03150 0.03160 0.05624 D11 2.19048 0.00039 0.00000 0.02137 0.02134 2.21182 D12 -2.07109 0.00086 0.00000 0.03130 0.03138 -2.03971 D13 -2.09788 -0.00017 0.00000 0.00624 0.00612 -2.09176 D14 0.06796 -0.00080 0.00000 -0.00389 -0.00413 0.06383 D15 2.08957 -0.00034 0.00000 0.00605 0.00590 2.09548 D16 2.15698 0.00021 0.00000 0.00589 0.00609 2.16307 D17 -1.96036 -0.00043 0.00000 -0.00424 -0.00417 -1.96453 D18 0.06125 0.00004 0.00000 0.00570 0.00587 0.06712 D19 -0.55617 0.00123 0.00000 -0.01968 -0.01956 -0.57572 D20 2.67618 0.00262 0.00000 0.04286 0.04280 2.71898 D21 2.99171 -0.00007 0.00000 -0.02146 -0.02124 2.97047 D22 -0.05913 0.00132 0.00000 0.04108 0.04112 -0.01801 D23 1.18624 -0.00099 0.00000 -0.04326 -0.04278 1.14346 D24 -1.86460 0.00040 0.00000 0.01928 0.01958 -1.84502 D25 3.08910 0.00147 0.00000 -0.01356 -0.01352 3.07558 D26 1.13344 0.00010 0.00000 -0.01402 -0.01367 1.11976 D27 -1.10905 0.00120 0.00000 0.00569 0.00582 -1.10322 D28 0.97160 0.00056 0.00000 -0.01455 -0.01412 0.95748 D29 -0.98406 -0.00081 0.00000 -0.01501 -0.01428 -0.99834 D30 3.05664 0.00029 0.00000 0.00470 0.00522 3.06186 D31 -1.11989 -0.00019 0.00000 -0.04982 -0.04977 -1.16965 D32 -3.07555 -0.00156 0.00000 -0.05029 -0.04992 -3.12547 D33 0.96515 -0.00046 0.00000 -0.03057 -0.03043 0.93473 D34 0.03915 0.00028 0.00000 -0.01374 -0.01367 0.02548 D35 -2.93939 0.00013 0.00000 0.00178 0.00166 -2.93773 D36 3.09043 -0.00114 0.00000 -0.07594 -0.07567 3.01476 D37 0.11189 -0.00128 0.00000 -0.06042 -0.06034 0.05155 D38 0.50685 -0.00055 0.00000 0.06002 0.06000 0.56685 D39 -2.99810 0.00050 0.00000 0.01959 0.01858 -2.97952 D40 -1.17831 -0.00065 0.00000 0.01478 0.01510 -1.16321 D41 -2.79895 -0.00043 0.00000 0.04467 0.04488 -2.75407 D42 -0.02072 0.00061 0.00000 0.00424 0.00347 -0.01725 D43 1.79907 -0.00054 0.00000 -0.00056 -0.00002 1.79905 D44 -0.52046 0.00092 0.00000 -0.06420 -0.06386 -0.58431 D45 -2.67496 0.00053 0.00000 -0.06528 -0.06506 -2.74002 D46 1.59950 0.00035 0.00000 -0.07008 -0.06988 1.52962 D47 2.98334 -0.00100 0.00000 -0.03726 -0.03741 2.94593 D48 0.82884 -0.00140 0.00000 -0.03834 -0.03861 0.79022 D49 -1.17989 -0.00158 0.00000 -0.04313 -0.04343 -1.22332 D50 1.13610 0.00110 0.00000 0.01588 0.01606 1.15216 D51 -1.01840 0.00071 0.00000 0.01480 0.01485 -1.00354 D52 -3.02712 0.00053 0.00000 0.01001 0.01003 -3.01709 D53 1.05199 -0.00152 0.00000 -0.04110 -0.04082 1.01117 D54 -0.91118 -0.00102 0.00000 -0.03015 -0.02960 -0.94079 D55 -3.01613 -0.00096 0.00000 -0.03622 -0.03550 -3.05163 D56 -1.05425 -0.00196 0.00000 -0.04347 -0.04377 -1.09802 D57 -3.01742 -0.00146 0.00000 -0.03252 -0.03255 -3.04998 D58 1.16081 -0.00140 0.00000 -0.03859 -0.03845 1.12236 D59 3.13667 0.00057 0.00000 0.00079 0.00013 3.13680 D60 1.17350 0.00108 0.00000 0.01174 0.01135 1.18484 D61 -0.93146 0.00113 0.00000 0.00567 0.00545 -0.92600 D62 -1.97565 0.00000 0.00000 0.00768 0.00796 -1.96769 D63 -0.01035 -0.00049 0.00000 0.00523 0.00516 -0.00518 D64 2.63816 0.00132 0.00000 0.01085 0.01132 2.64947 D65 1.16536 0.00029 0.00000 0.01262 0.01274 1.17810 D66 3.13067 -0.00019 0.00000 0.01017 0.00994 3.14060 D67 -0.50402 0.00161 0.00000 0.01579 0.01609 -0.48793 D68 0.06355 -0.00001 0.00000 -0.03745 -0.03741 0.02614 D69 -3.07758 -0.00025 0.00000 -0.04143 -0.04119 -3.11877 D70 -0.03232 -0.00032 0.00000 0.02492 0.02548 -0.00685 D71 1.85739 -0.00092 0.00000 0.01271 0.01306 1.87045 D72 -1.73494 0.00054 0.00000 -0.02169 -0.02123 -1.75617 D73 -1.93336 0.00107 0.00000 0.03899 0.03942 -1.89395 D74 -0.04365 0.00047 0.00000 0.02677 0.02700 -0.01665 D75 2.64721 0.00193 0.00000 -0.00762 -0.00730 2.63991 D76 1.75168 -0.00134 0.00000 0.01743 0.01784 1.76952 D77 -2.64179 -0.00194 0.00000 0.00521 0.00542 -2.63637 D78 0.04906 -0.00048 0.00000 -0.02918 -0.02887 0.02019 D79 2.04871 -0.00094 0.00000 -0.05369 -0.05377 1.99494 D80 -1.06386 -0.00087 0.00000 -0.07136 -0.07155 -1.13541 D81 0.08517 -0.00079 0.00000 -0.05210 -0.05182 0.03335 D82 -3.02740 -0.00072 0.00000 -0.06977 -0.06960 -3.09700 D83 -2.63609 -0.00237 0.00000 -0.01805 -0.01768 -2.65378 D84 0.53453 -0.00230 0.00000 -0.03571 -0.03546 0.49906 D85 -0.09107 0.00051 0.00000 0.05456 0.05453 -0.03654 D86 3.02796 0.00036 0.00000 0.06793 0.06821 3.09617 Item Value Threshold Converged? Maximum Force 0.015926 0.000450 NO RMS Force 0.002430 0.000300 NO Maximum Displacement 0.194616 0.001800 NO RMS Displacement 0.035171 0.001200 NO Predicted change in Energy=-1.848419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067648 -0.637852 0.442645 2 6 0 -0.260144 -1.187943 0.846011 3 6 0 -1.416022 -0.780101 0.199877 4 6 0 -1.484534 0.533488 -0.274881 5 6 0 -0.375402 1.355722 -0.101373 6 6 0 0.996848 0.771628 -0.127805 7 1 0 1.766172 -0.654447 1.322435 8 1 0 -0.236723 -2.157759 1.370789 9 1 0 -2.310680 -1.421167 0.188588 10 1 0 -2.444513 0.949190 -0.617321 11 1 0 -0.445812 2.433462 -0.322417 12 1 0 1.708585 1.443153 0.422974 13 1 0 1.339457 0.758120 -1.200440 14 1 0 1.510782 -1.329824 -0.326020 15 6 0 -1.798639 -0.237518 3.048075 16 6 0 -0.438086 0.115645 2.551559 17 6 0 -0.505868 1.436859 2.069556 18 6 0 -1.914375 1.892515 2.246556 19 8 0 -2.654657 0.865796 2.866363 20 1 0 0.445437 -0.361798 2.984266 21 1 0 0.316613 2.155873 2.046236 22 8 0 -2.530542 2.909539 1.972965 23 8 0 -2.298378 -1.227755 3.555211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492761 0.000000 3 C 2.499558 1.385597 0.000000 4 C 2.898364 2.391412 1.398430 0.000000 5 C 2.520454 2.716809 2.394866 1.391527 0.000000 6 C 1.522190 2.523542 2.887417 2.497118 1.491621 7 H 1.123495 2.148849 3.376726 3.811784 3.264100 8 H 2.207477 1.102944 2.158640 3.392355 3.811961 9 H 3.477245 2.165940 1.100685 2.172096 3.397130 10 H 3.997188 3.388236 2.171648 1.100742 2.170873 11 H 3.508398 3.809760 3.397217 2.165895 1.102425 12 H 2.177561 3.313234 3.841328 3.392713 2.150717 13 H 2.173096 3.245588 3.452488 2.980275 2.122691 14 H 1.125184 2.128371 3.024061 3.527955 3.289425 15 C 3.894115 2.849450 2.924555 3.425660 3.805659 16 C 2.698613 2.154043 2.699839 3.042763 2.929125 17 C 3.070378 2.906377 3.039571 2.696340 2.176359 18 C 4.306891 3.766594 3.402959 2.896439 2.858208 19 O 4.689448 3.746113 3.369472 3.368535 3.773922 20 H 2.631195 2.398436 3.375327 3.892089 3.625579 21 H 3.307636 3.599207 3.876985 3.356165 2.394024 22 O 5.279474 4.818101 4.242575 3.434030 3.370735 23 O 4.622357 3.390539 3.498173 4.293475 4.872658 6 7 8 9 10 6 C 0.000000 7 H 2.174568 0.000000 8 H 3.514085 2.504770 0.000000 9 H 3.980979 4.300487 2.498293 0.000000 10 H 3.480534 4.905524 4.298843 2.507188 0.000000 11 H 2.209261 4.139275 4.897957 4.312427 2.506958 12 H 1.122886 2.283041 4.201089 4.941028 4.309807 13 H 1.126103 2.922726 4.194986 4.472381 3.833401 14 H 2.172446 1.799656 2.572627 3.857037 4.574180 15 C 4.349636 3.982404 2.990016 3.136857 3.906476 16 C 3.109396 2.638663 2.569656 3.384085 3.842180 17 C 2.743918 3.177092 3.671783 3.868294 3.348951 18 C 3.920356 4.570278 4.470593 3.920813 3.061487 19 O 4.723071 4.923269 4.150305 3.538219 3.491013 20 H 3.357632 2.142817 2.508810 4.066234 4.800201 21 H 2.665578 3.243918 4.401117 4.811314 4.021746 22 O 4.628864 5.620226 5.594796 4.689068 3.249608 23 O 5.331103 4.672744 3.144365 3.372196 4.708553 11 12 13 14 15 11 H 0.000000 12 H 2.485507 0.000000 13 H 2.600938 1.800277 0.000000 14 H 4.241532 2.879153 2.270126 0.000000 15 C 4.508269 4.692167 5.374832 4.850765 0.000000 16 C 3.692164 3.301719 4.201182 3.764031 1.490757 17 C 2.591980 2.759543 3.815598 4.178540 2.330727 18 C 3.008143 4.080835 4.874018 5.360347 2.278786 19 O 4.183884 5.034021 5.701177 5.688843 1.408221 20 H 4.420628 3.378403 4.423262 3.609713 2.248421 21 H 2.503770 2.254004 3.679786 4.382205 3.347580 22 O 3.137121 4.745836 5.447568 6.292046 3.405218 23 O 5.645574 5.744599 6.308229 5.439124 1.219629 16 17 18 19 20 16 C 0.000000 17 C 1.408022 0.000000 18 C 2.330176 1.490920 0.000000 19 O 2.361147 2.361843 1.409372 0.000000 20 H 1.093526 2.230883 3.345871 3.336386 0.000000 21 H 2.233261 1.092704 2.255392 3.341460 2.689825 22 O 3.538218 2.505479 1.220186 2.233931 4.536610 23 O 2.504541 3.538421 3.405307 2.232577 2.933323 21 22 23 21 H 0.000000 22 O 2.946129 0.000000 23 O 4.534768 4.435606 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.371031 -0.804982 -0.530216 2 6 0 -1.284064 -1.365780 0.325555 3 6 0 -0.849197 -0.680835 1.448773 4 6 0 -0.864667 0.717267 1.422768 5 6 0 -1.345507 1.349960 0.280472 6 6 0 -2.431797 0.715969 -0.521377 7 1 0 -2.248254 -1.171817 -1.585013 8 1 0 -1.133105 -2.455985 0.253798 9 1 0 -0.367700 -1.214644 2.282269 10 1 0 -0.353369 1.291475 2.210481 11 1 0 -1.231647 2.440130 0.162541 12 1 0 -2.406749 1.105689 -1.574166 13 1 0 -3.414808 1.047989 -0.083701 14 1 0 -3.350420 -1.219832 -0.163153 15 6 0 1.498849 -1.124849 -0.237216 16 6 0 0.284785 -0.718746 -1.001079 17 6 0 0.265334 0.688935 -1.025199 18 6 0 1.455023 1.153438 -0.255967 19 8 0 2.188825 0.030763 0.177005 20 1 0 -0.123565 -1.376443 -1.773403 21 1 0 -0.174403 1.312689 -1.807225 22 8 0 1.897875 2.243027 0.068891 23 8 0 1.995506 -2.191480 0.083916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2598370 0.8529805 0.6478380 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 468.2749162955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 -0.013966 -0.002023 0.012465 Ang= -2.16 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) = -0.510688176126E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091671 0.000150868 0.000765559 2 6 0.007126052 -0.003243149 0.000999146 3 6 -0.005134804 0.000963799 -0.003751334 4 6 0.000316984 0.001492314 0.000377188 5 6 0.000031895 -0.001154037 -0.001690715 6 6 -0.001015702 0.000696954 0.000630233 7 1 0.000611207 -0.000440637 -0.000680162 8 1 -0.000101247 0.000297869 0.000682668 9 1 -0.000524591 0.000336510 0.000710001 10 1 0.000195235 -0.000182094 -0.000815730 11 1 -0.000418820 0.000002079 0.001101434 12 1 -0.000042530 -0.000205390 -0.000029716 13 1 -0.000301986 -0.000251603 0.000079186 14 1 -0.000585196 0.000020765 -0.000417517 15 6 0.000998439 0.000873143 -0.001315802 16 6 -0.000779734 0.002264532 0.003194996 17 6 -0.000963003 -0.000145236 0.001021219 18 6 0.001230270 -0.000986917 -0.000984601 19 8 0.000118297 0.000260384 -0.001521051 20 1 -0.000287134 -0.000587224 -0.000150751 21 1 -0.000351590 0.000244734 -0.000239852 22 8 0.000116461 0.001023078 0.000869076 23 8 -0.000330174 -0.001430745 0.001166526 ------------------------------------------------------------------- Cartesian Forces: Max 0.007126052 RMS 0.001481751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006163062 RMS 0.000657724 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 20 21 22 23 24 25 26 29 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 --- -0.06901 0.00188 0.00364 0.00735 0.00931 Eigenvalues --- 0.01068 0.01142 0.01454 0.01774 0.02156 Eigenvalues --- 0.02486 0.03108 0.03168 0.03411 0.03597 Eigenvalues --- 0.03755 0.03811 0.03937 0.03968 0.04271 Eigenvalues --- 0.04409 0.04550 0.04767 0.05372 0.05516 Eigenvalues --- 0.06257 0.06616 0.06871 0.07066 0.07607 Eigenvalues --- 0.08528 0.09870 0.09941 0.10443 0.11199 Eigenvalues --- 0.12184 0.14658 0.15288 0.17189 0.23176 Eigenvalues --- 0.27592 0.28824 0.30219 0.32219 0.34416 Eigenvalues --- 0.35755 0.37609 0.39336 0.40048 0.40148 Eigenvalues --- 0.40163 0.40699 0.41116 0.41279 0.41329 Eigenvalues --- 0.43785 0.44545 0.45608 0.52104 0.54068 Eigenvalues --- 0.64991 0.95950 0.975961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D83 D77 1 0.56734 0.52406 0.16796 -0.14054 -0.13485 D20 D44 D38 D76 D72 1 0.13241 0.13065 -0.12928 -0.11829 0.11707 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05634 -0.02130 0.00088 -0.06901 2 R2 0.00580 0.00058 0.00027 0.00188 3 R3 0.00342 0.00142 -0.00147 0.00364 4 R4 0.00353 0.00250 0.00210 0.00735 5 R5 0.02589 -0.10154 0.00050 0.00931 6 R6 0.00211 -0.00529 -0.00072 0.01068 7 R7 -0.43372 0.56734 -0.00050 0.01142 8 R8 -0.01706 0.08274 0.00022 0.01454 9 R9 0.00196 0.00406 -0.00046 0.01774 10 R10 0.12554 -0.08943 -0.00013 0.02156 11 R11 0.00197 0.00177 -0.00003 0.02486 12 R12 -0.06337 -0.01551 -0.00045 0.03108 13 R13 0.00208 0.00078 0.00042 0.03168 14 R14 -0.41177 0.52406 0.00039 0.03411 15 R15 0.00339 -0.00092 0.00029 0.03597 16 R16 0.00359 0.00399 -0.00020 0.03755 17 R17 0.00599 0.00518 0.00026 0.03811 18 R18 0.01450 -0.00885 -0.00043 0.03937 19 R19 -0.00248 -0.00742 0.00043 0.03968 20 R20 0.08571 -0.10304 0.00053 0.04271 21 R21 0.00151 -0.00897 0.00014 0.04409 22 R22 -0.01593 0.00686 0.00030 0.04550 23 R23 0.00145 -0.00631 0.00016 0.04767 24 R24 -0.00457 0.04738 0.00057 0.05372 25 R25 -0.00245 0.00530 -0.00079 0.05516 26 A1 0.04910 0.02313 -0.00019 0.06257 27 A2 -0.02490 -0.01212 0.00010 0.06616 28 A3 -0.00376 -0.00781 -0.00017 0.06871 29 A4 -0.01107 0.01153 -0.00004 0.07066 30 A5 -0.01642 -0.01987 0.00070 0.07607 31 A6 0.00439 0.00351 0.00079 0.08528 32 A7 0.01029 0.02016 -0.00074 0.09870 33 A8 -0.02939 -0.00597 -0.00112 0.09941 34 A9 -0.01099 -0.06141 -0.00073 0.10443 35 A10 0.02978 0.03893 0.00074 0.11199 36 A11 -0.02717 -0.02458 0.00010 0.12184 37 A12 0.01058 -0.05188 -0.00016 0.14658 38 A13 -0.04811 0.01991 0.00019 0.15288 39 A14 0.02556 0.01520 0.00032 0.17189 40 A15 0.02108 -0.03781 0.00044 0.23176 41 A16 0.03892 0.01374 -0.00052 0.27592 42 A17 -0.01838 -0.02698 -0.00051 0.28824 43 A18 -0.02209 0.01708 -0.00056 0.30219 44 A19 0.00036 0.03339 0.00083 0.32219 45 A20 -0.02326 0.02514 -0.00053 0.34416 46 A21 -0.00415 -0.02891 -0.00376 0.35755 47 A22 0.03348 -0.00729 -0.00219 0.37609 48 A23 -0.02621 -0.06364 0.00210 0.39336 49 A24 0.00338 -0.03857 0.00000 0.40048 50 A25 -0.03797 0.01000 -0.00091 0.40148 51 A26 0.00726 0.02149 -0.00035 0.40163 52 A27 0.01622 -0.02959 0.00081 0.40699 53 A28 0.02017 0.00970 -0.00025 0.41116 54 A29 0.00326 -0.01611 0.00023 0.41279 55 A30 -0.00717 0.00282 0.00015 0.41329 56 A31 0.01374 0.00074 -0.00338 0.43785 57 A32 -0.00145 0.00994 -0.00209 0.44545 58 A33 -0.01235 -0.01070 0.00133 0.45608 59 A34 0.08044 -0.04021 0.00074 0.52104 60 A35 0.00599 -0.03088 -0.00171 0.54068 61 A36 -0.07739 -0.08485 0.00124 0.64991 62 A37 -0.03995 0.01788 0.00181 0.95950 63 A38 0.00064 0.01500 0.00093 0.97596 64 A39 0.04215 0.05081 0.000001000.00000 65 A40 0.04588 -0.00930 0.000001000.00000 66 A41 -0.08878 -0.01800 0.000001000.00000 67 A42 0.03359 -0.10487 0.000001000.00000 68 A43 0.02063 0.01788 0.000001000.00000 69 A44 -0.03365 0.05044 0.000001000.00000 70 A45 0.01303 -0.00070 0.000001000.00000 71 A46 -0.00915 -0.01536 0.000001000.00000 72 A47 0.00972 -0.00303 0.000001000.00000 73 A48 -0.00076 0.01811 0.000001000.00000 74 A49 0.01582 -0.02245 0.000001000.00000 75 D1 -0.01585 -0.09767 0.000001000.00000 76 D2 0.01955 0.05545 0.000001000.00000 77 D3 0.02096 -0.03482 0.000001000.00000 78 D4 -0.01417 -0.07535 0.000001000.00000 79 D5 0.02124 0.07776 0.000001000.00000 80 D6 0.02265 -0.01250 0.000001000.00000 81 D7 -0.02417 -0.08187 0.000001000.00000 82 D8 0.01123 0.07124 0.000001000.00000 83 D9 0.01264 -0.01902 0.000001000.00000 84 D10 -0.00389 -0.01845 0.000001000.00000 85 D11 0.00061 0.01781 0.000001000.00000 86 D12 0.00549 0.01639 0.000001000.00000 87 D13 0.00200 -0.02781 0.000001000.00000 88 D14 0.00650 0.00845 0.000001000.00000 89 D15 0.01138 0.00703 0.000001000.00000 90 D16 0.01237 -0.02724 0.000001000.00000 91 D17 0.01686 0.00902 0.000001000.00000 92 D18 0.02174 0.00760 0.000001000.00000 93 D19 0.09584 0.10910 0.000001000.00000 94 D20 0.10505 0.13241 0.000001000.00000 95 D21 0.07218 -0.04030 0.000001000.00000 96 D22 0.08139 -0.01699 0.000001000.00000 97 D23 0.06838 0.02584 0.000001000.00000 98 D24 0.07759 0.04915 0.000001000.00000 99 D25 -0.12254 0.00410 0.000001000.00000 100 D26 -0.11440 0.01191 0.000001000.00000 101 D27 -0.13119 -0.00323 0.000001000.00000 102 D28 -0.12691 -0.00147 0.000001000.00000 103 D29 -0.11877 0.00634 0.000001000.00000 104 D30 -0.13556 -0.00880 0.000001000.00000 105 D31 -0.15334 -0.02287 0.000001000.00000 106 D32 -0.14520 -0.01506 0.000001000.00000 107 D33 -0.16198 -0.03021 0.000001000.00000 108 D34 -0.09329 0.01046 0.000001000.00000 109 D35 -0.08144 -0.01541 0.000001000.00000 110 D36 -0.10199 -0.00795 0.000001000.00000 111 D37 -0.09015 -0.03383 0.000001000.00000 112 D38 0.07070 -0.12928 0.000001000.00000 113 D39 0.10814 0.01351 0.000001000.00000 114 D40 0.10380 -0.04388 0.000001000.00000 115 D41 0.05923 -0.10795 0.000001000.00000 116 D42 0.09667 0.03484 0.000001000.00000 117 D43 0.09233 -0.02255 0.000001000.00000 118 D44 0.00274 0.13065 0.000001000.00000 119 D45 0.00530 0.08795 0.000001000.00000 120 D46 0.00148 0.08842 0.000001000.00000 121 D47 -0.02084 -0.01324 0.000001000.00000 122 D48 -0.01828 -0.05594 0.000001000.00000 123 D49 -0.02210 -0.05548 0.000001000.00000 124 D50 -0.01776 0.06488 0.000001000.00000 125 D51 -0.01520 0.02218 0.000001000.00000 126 D52 -0.01902 0.02265 0.000001000.00000 127 D53 -0.10948 0.00640 0.000001000.00000 128 D54 -0.11020 -0.00265 0.000001000.00000 129 D55 -0.12431 0.01981 0.000001000.00000 130 D56 -0.10478 -0.01224 0.000001000.00000 131 D57 -0.10549 -0.02129 0.000001000.00000 132 D58 -0.11961 0.00117 0.000001000.00000 133 D59 -0.13390 0.01679 0.000001000.00000 134 D60 -0.13461 0.00775 0.000001000.00000 135 D61 -0.14873 0.03020 0.000001000.00000 136 D62 0.07652 -0.01148 0.000001000.00000 137 D63 0.10268 -0.05595 0.000001000.00000 138 D64 0.11957 0.10940 0.000001000.00000 139 D65 0.09673 -0.00550 0.000001000.00000 140 D66 0.12289 -0.04997 0.000001000.00000 141 D67 0.13978 0.11538 0.000001000.00000 142 D68 -0.08954 0.05964 0.000001000.00000 143 D69 -0.10550 0.05497 0.000001000.00000 144 D70 0.07583 -0.00560 0.000001000.00000 145 D71 0.00363 -0.02217 0.000001000.00000 146 D72 0.01030 0.11707 0.000001000.00000 147 D73 -0.00047 0.04529 0.000001000.00000 148 D74 -0.07267 0.02873 0.000001000.00000 149 D75 -0.06600 0.16796 0.000001000.00000 150 D76 -0.00158 -0.11829 0.000001000.00000 151 D77 -0.07378 -0.13485 0.000001000.00000 152 D78 -0.06711 0.00438 0.000001000.00000 153 D79 0.04117 -0.00495 0.000001000.00000 154 D80 0.06338 0.02875 0.000001000.00000 155 D81 0.02025 0.00668 0.000001000.00000 156 D82 0.04245 0.04038 0.000001000.00000 157 D83 0.02984 -0.14054 0.000001000.00000 158 D84 0.05204 -0.10684 0.000001000.00000 159 D85 0.04433 -0.04103 0.000001000.00000 160 D86 0.02688 -0.06775 0.000001000.00000 RFO step: Lambda0=1.130979788D-05 Lambda=-1.29755216D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04048148 RMS(Int)= 0.00096452 Iteration 2 RMS(Cart)= 0.00122796 RMS(Int)= 0.00018465 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00018464 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82091 -0.00056 0.00000 -0.00687 -0.00686 2.81405 R2 2.87652 0.00038 0.00000 0.00279 0.00291 2.87943 R3 2.12310 -0.00015 0.00000 -0.00257 -0.00257 2.12053 R4 2.12629 0.00004 0.00000 0.00247 0.00247 2.12876 R5 2.61840 0.00616 0.00000 0.03058 0.03060 2.64900 R6 2.08426 0.00006 0.00000 -0.00218 -0.00218 2.08208 R7 4.07055 0.00189 0.00000 0.03860 0.03851 4.10907 R8 2.64265 0.00014 0.00000 -0.00370 -0.00361 2.63904 R9 2.07999 0.00022 0.00000 -0.00029 -0.00029 2.07971 R10 2.62960 -0.00065 0.00000 0.00348 0.00354 2.63315 R11 2.08010 0.00001 0.00000 -0.00042 -0.00042 2.07968 R12 2.81876 -0.00039 0.00000 -0.00375 -0.00366 2.81510 R13 2.08328 -0.00019 0.00000 -0.00022 -0.00022 2.08306 R14 4.11272 0.00068 0.00000 -0.05929 -0.05933 4.05339 R15 2.12195 -0.00016 0.00000 -0.00202 -0.00202 2.11993 R16 2.12803 -0.00016 0.00000 0.00003 0.00003 2.12806 R17 2.81712 -0.00084 0.00000 -0.00409 -0.00396 2.81316 R18 2.66115 0.00058 0.00000 0.00112 0.00127 2.66242 R19 2.30477 0.00178 0.00000 0.00284 0.00284 2.30761 R20 2.66078 -0.00010 0.00000 0.00298 0.00269 2.66347 R21 2.06647 -0.00004 0.00000 -0.00200 -0.00200 2.06447 R22 2.81743 -0.00164 0.00000 -0.00628 -0.00646 2.81097 R23 2.06491 -0.00010 0.00000 0.00088 0.00088 2.06579 R24 2.66333 -0.00023 0.00000 0.00231 0.00227 2.66560 R25 2.30582 0.00060 0.00000 0.00150 0.00150 2.30731 A1 1.98353 -0.00058 0.00000 -0.00306 -0.00327 1.98026 A2 1.91345 0.00050 0.00000 0.01303 0.01306 1.92652 A3 1.88418 -0.00004 0.00000 -0.00997 -0.00997 1.87421 A4 1.91353 -0.00002 0.00000 0.00619 0.00617 1.91970 A5 1.90896 0.00033 0.00000 -0.00587 -0.00588 1.90308 A6 1.85565 -0.00016 0.00000 -0.00050 -0.00047 1.85518 A7 2.10313 -0.00049 0.00000 -0.01024 -0.01024 2.09289 A8 2.01940 0.00039 0.00000 0.01606 0.01625 2.03565 A9 1.63526 0.00064 0.00000 0.02335 0.02321 1.65847 A10 2.09255 0.00016 0.00000 -0.00209 -0.00230 2.09026 A11 1.69329 -0.00073 0.00000 -0.01621 -0.01619 1.67710 A12 1.72861 -0.00004 0.00000 -0.01596 -0.01608 1.71253 A13 2.06652 -0.00073 0.00000 -0.00322 -0.00351 2.06302 A14 2.10762 0.00054 0.00000 -0.00308 -0.00325 2.10437 A15 2.09877 0.00014 0.00000 0.00118 0.00097 2.09975 A16 2.06424 0.00018 0.00000 -0.00354 -0.00358 2.06065 A17 2.09796 -0.00004 0.00000 0.00363 0.00364 2.10160 A18 2.10688 -0.00011 0.00000 0.00118 0.00118 2.10806 A19 2.09403 0.00023 0.00000 -0.00859 -0.00895 2.08508 A20 2.09641 -0.00050 0.00000 -0.00082 -0.00052 2.09590 A21 1.66958 0.00043 0.00000 0.03354 0.03359 1.70317 A22 2.02419 0.00028 0.00000 0.00597 0.00600 2.03019 A23 1.65833 -0.00009 0.00000 0.00805 0.00805 1.66638 A24 1.73122 -0.00038 0.00000 -0.03404 -0.03394 1.69728 A25 1.98094 0.00116 0.00000 0.00251 0.00244 1.98337 A26 1.91820 -0.00076 0.00000 -0.00095 -0.00100 1.91720 A27 1.90891 -0.00009 0.00000 -0.00784 -0.00781 1.90110 A28 1.91798 0.00008 0.00000 0.00740 0.00741 1.92539 A29 1.87703 -0.00073 0.00000 -0.00687 -0.00687 1.87016 A30 1.85620 0.00029 0.00000 0.00576 0.00577 1.86197 A31 1.90307 -0.00054 0.00000 0.00135 0.00103 1.90410 A32 2.35293 -0.00010 0.00000 -0.00079 -0.00064 2.35229 A33 2.02718 0.00064 0.00000 -0.00058 -0.00042 2.02676 A34 1.76781 -0.00008 0.00000 -0.01989 -0.01965 1.74816 A35 1.87632 -0.00017 0.00000 -0.00546 -0.00597 1.87035 A36 1.55313 -0.00011 0.00000 -0.00573 -0.00545 1.54768 A37 1.86751 0.00003 0.00000 -0.00110 -0.00146 1.86605 A38 2.09690 0.00004 0.00000 0.00591 0.00576 2.10265 A39 2.19450 0.00013 0.00000 0.01120 0.01121 2.20570 A40 1.87927 0.00038 0.00000 0.00578 0.00520 1.88447 A41 1.75834 -0.00078 0.00000 -0.03515 -0.03470 1.72365 A42 1.52890 0.00032 0.00000 0.03087 0.03091 1.55982 A43 1.86671 0.00054 0.00000 0.00229 0.00192 1.86863 A44 2.20002 -0.00031 0.00000 -0.00074 -0.00082 2.19920 A45 2.10892 -0.00026 0.00000 -0.00505 -0.00465 2.10427 A46 1.90264 -0.00027 0.00000 0.00068 -0.00023 1.90241 A47 2.35347 -0.00006 0.00000 -0.00306 -0.00278 2.35069 A48 2.02702 0.00033 0.00000 0.00264 0.00292 2.02994 A49 1.88412 0.00026 0.00000 -0.00044 -0.00116 1.88296 D1 0.50777 0.00010 0.00000 0.02777 0.02773 0.53550 D2 -3.02227 0.00031 0.00000 0.03774 0.03771 -2.98456 D3 -1.24414 0.00065 0.00000 0.03431 0.03451 -1.20963 D4 2.65581 0.00004 0.00000 0.04349 0.04342 2.69924 D5 -0.87423 0.00025 0.00000 0.05346 0.05341 -0.82082 D6 0.90390 0.00059 0.00000 0.05003 0.05021 0.95411 D7 -1.61293 0.00010 0.00000 0.04430 0.04421 -1.56872 D8 1.14022 0.00031 0.00000 0.05427 0.05419 1.19441 D9 2.91834 0.00065 0.00000 0.05084 0.05099 2.96934 D10 0.05624 -0.00029 0.00000 -0.01158 -0.01157 0.04466 D11 2.21182 0.00008 0.00000 -0.00081 -0.00084 2.21098 D12 -2.03971 -0.00006 0.00000 0.00106 0.00104 -2.03867 D13 -2.09176 -0.00051 0.00000 -0.03105 -0.03102 -2.12278 D14 0.06383 -0.00014 0.00000 -0.02028 -0.02029 0.04354 D15 2.09548 -0.00028 0.00000 -0.01841 -0.01840 2.07707 D16 2.16307 -0.00049 0.00000 -0.03060 -0.03057 2.13250 D17 -1.96453 -0.00013 0.00000 -0.01984 -0.01984 -1.98437 D18 0.06712 -0.00026 0.00000 -0.01796 -0.01796 0.04916 D19 -0.57572 -0.00013 0.00000 -0.01245 -0.01244 -0.58816 D20 2.71898 0.00023 0.00000 0.02541 0.02540 2.74438 D21 2.97047 -0.00039 0.00000 -0.02671 -0.02673 2.94374 D22 -0.01801 -0.00003 0.00000 0.01115 0.01110 -0.00690 D23 1.14346 0.00008 0.00000 0.00297 0.00288 1.14634 D24 -1.84502 0.00043 0.00000 0.04083 0.04071 -1.80430 D25 3.07558 -0.00058 0.00000 -0.06003 -0.06023 3.01535 D26 1.11976 -0.00052 0.00000 -0.04857 -0.04858 1.07118 D27 -1.10322 -0.00058 0.00000 -0.05718 -0.05722 -1.16044 D28 0.95748 -0.00009 0.00000 -0.05144 -0.05141 0.90607 D29 -0.99834 -0.00003 0.00000 -0.03998 -0.03976 -1.03810 D30 3.06186 -0.00009 0.00000 -0.04859 -0.04840 3.01346 D31 -1.16965 -0.00006 0.00000 -0.04110 -0.04135 -1.21101 D32 -3.12547 0.00001 0.00000 -0.02963 -0.02971 3.12801 D33 0.93473 -0.00005 0.00000 -0.03824 -0.03835 0.89638 D34 0.02548 -0.00013 0.00000 -0.02194 -0.02196 0.00351 D35 -2.93773 -0.00027 0.00000 -0.03001 -0.03000 -2.96773 D36 3.01476 -0.00045 0.00000 -0.05998 -0.06007 2.95469 D37 0.05155 -0.00059 0.00000 -0.06806 -0.06811 -0.01656 D38 0.56685 0.00011 0.00000 0.03922 0.03915 0.60600 D39 -2.97952 0.00022 0.00000 0.03089 0.03089 -2.94863 D40 -1.16321 -0.00008 0.00000 0.01133 0.01152 -1.15170 D41 -2.75407 0.00026 0.00000 0.04759 0.04747 -2.70660 D42 -0.01725 0.00037 0.00000 0.03926 0.03921 0.02196 D43 1.79905 0.00006 0.00000 0.01970 0.01984 1.81889 D44 -0.58431 -0.00053 0.00000 -0.02342 -0.02338 -0.60770 D45 -2.74002 -0.00044 0.00000 -0.02962 -0.02955 -2.76957 D46 1.52962 -0.00042 0.00000 -0.03652 -0.03644 1.49318 D47 2.94593 -0.00046 0.00000 -0.01408 -0.01413 2.93180 D48 0.79022 -0.00037 0.00000 -0.02027 -0.02030 0.76993 D49 -1.22332 -0.00035 0.00000 -0.02717 -0.02718 -1.25051 D50 1.15216 -0.00004 0.00000 0.01902 0.01889 1.17105 D51 -1.00354 0.00005 0.00000 0.01283 0.01273 -0.99082 D52 -3.01709 0.00007 0.00000 0.00593 0.00584 -3.01125 D53 1.01117 0.00065 0.00000 -0.04001 -0.04008 0.97110 D54 -0.94079 0.00026 0.00000 -0.02971 -0.02945 -0.97024 D55 -3.05163 0.00051 0.00000 -0.02833 -0.02793 -3.07956 D56 -1.09802 0.00035 0.00000 -0.03803 -0.03837 -1.13639 D57 -3.04998 -0.00004 0.00000 -0.02773 -0.02774 -3.07772 D58 1.12236 0.00021 0.00000 -0.02635 -0.02622 1.09615 D59 3.13680 0.00016 0.00000 -0.03979 -0.04016 3.09664 D60 1.18484 -0.00023 0.00000 -0.02949 -0.02954 1.15531 D61 -0.92600 0.00002 0.00000 -0.02812 -0.02801 -0.95401 D62 -1.96769 0.00018 0.00000 0.01715 0.01753 -1.95016 D63 -0.00518 -0.00004 0.00000 0.00255 0.00254 -0.00265 D64 2.64947 0.00036 0.00000 0.03441 0.03445 2.68392 D65 1.17810 0.00021 0.00000 0.02302 0.02331 1.20141 D66 3.14060 -0.00001 0.00000 0.00841 0.00832 -3.13426 D67 -0.48793 0.00039 0.00000 0.04027 0.04023 -0.44770 D68 0.02614 -0.00024 0.00000 -0.04472 -0.04458 -0.01844 D69 -3.11877 -0.00027 0.00000 -0.04935 -0.04915 3.11526 D70 -0.00685 0.00061 0.00000 0.04910 0.04906 0.04221 D71 1.87045 0.00012 0.00000 0.01278 0.01285 1.88330 D72 -1.75617 0.00002 0.00000 0.00414 0.00428 -1.75189 D73 -1.89395 0.00077 0.00000 0.07440 0.07432 -1.81962 D74 -0.01665 0.00028 0.00000 0.03807 0.03811 0.02146 D75 2.63991 0.00018 0.00000 0.02943 0.02955 2.66946 D76 1.76952 0.00038 0.00000 0.04246 0.04227 1.81178 D77 -2.63637 -0.00011 0.00000 0.00613 0.00606 -2.63032 D78 0.02019 -0.00021 0.00000 -0.00251 -0.00251 0.01768 D79 1.99494 -0.00016 0.00000 -0.07425 -0.07459 1.92035 D80 -1.13541 -0.00036 0.00000 -0.10502 -0.10531 -1.24072 D81 0.03335 -0.00044 0.00000 -0.06701 -0.06697 -0.03362 D82 -3.09700 -0.00064 0.00000 -0.09777 -0.09768 3.08850 D83 -2.65378 -0.00031 0.00000 -0.06021 -0.06011 -2.71388 D84 0.49906 -0.00051 0.00000 -0.09098 -0.09082 0.40824 D85 -0.03654 0.00042 0.00000 0.06852 0.06839 0.03185 D86 3.09617 0.00057 0.00000 0.09278 0.09272 -3.09430 Item Value Threshold Converged? Maximum Force 0.006163 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.203781 0.001800 NO RMS Displacement 0.040229 0.001200 NO Predicted change in Energy=-7.504974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.083277 -0.636853 0.426950 2 6 0 -0.225055 -1.200895 0.860119 3 6 0 -1.404907 -0.805402 0.214712 4 6 0 -1.491082 0.506005 -0.257573 5 6 0 -0.396302 1.345909 -0.063700 6 6 0 0.980637 0.780493 -0.122916 7 1 0 1.821239 -0.668095 1.271714 8 1 0 -0.194184 -2.157926 1.405167 9 1 0 -2.299546 -1.445752 0.242039 10 1 0 -2.450065 0.905440 -0.620823 11 1 0 -0.489101 2.427625 -0.254383 12 1 0 1.700601 1.451140 0.415931 13 1 0 1.291436 0.775735 -1.205286 14 1 0 1.492450 -1.313521 -0.375349 15 6 0 -1.828333 -0.227075 2.997325 16 6 0 -0.444635 0.120944 2.572615 17 6 0 -0.487144 1.439798 2.077279 18 6 0 -1.888667 1.916162 2.223826 19 8 0 -2.674436 0.873865 2.758527 20 1 0 0.416016 -0.371581 3.031076 21 1 0 0.343554 2.150362 2.069341 22 8 0 -2.464401 2.970516 2.005532 23 8 0 -2.354184 -1.212067 3.491727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489131 0.000000 3 C 2.502901 1.401790 0.000000 4 C 2.898624 2.401159 1.396520 0.000000 5 C 2.522150 2.714586 2.392266 1.393402 0.000000 6 C 1.523731 2.519117 2.884420 2.490556 1.489686 7 H 1.122136 2.154206 3.397664 3.832583 3.279791 8 H 2.214154 1.101788 2.170795 3.397524 3.804639 9 H 3.483102 2.178415 1.100533 2.170848 3.392519 10 H 3.995122 3.403014 2.171970 1.100521 2.173094 11 H 3.511070 3.804996 3.392818 2.167164 1.102307 12 H 2.177367 3.307377 3.844041 3.396134 2.153630 13 H 2.168624 3.236157 3.433170 2.951834 2.115840 14 H 1.126493 2.118699 3.000172 3.496571 3.276748 15 C 3.905409 2.843673 2.873446 3.353431 3.727581 16 C 2.740921 2.174424 2.709234 3.041921 2.907410 17 C 3.082578 2.919492 3.058165 2.707655 2.144961 18 C 4.310348 3.787261 3.417232 2.881659 2.790182 19 O 4.673213 3.729350 3.301914 3.260752 3.657551 20 H 2.701310 2.410766 3.381697 3.901588 3.631429 21 H 3.318615 3.607833 3.902987 3.388853 2.396747 22 O 5.300099 4.871069 4.311278 3.484653 3.346356 23 O 4.641106 3.385067 3.435889 4.213545 4.797667 6 7 8 9 10 6 C 0.000000 7 H 2.179452 0.000000 8 H 3.514192 2.509847 0.000000 9 H 3.981075 4.318083 2.508507 0.000000 10 H 3.468896 4.929679 4.310202 2.509042 0.000000 11 H 2.211438 4.153327 4.885525 4.304323 2.509323 12 H 1.121816 2.288685 4.194539 4.942004 4.312850 13 H 1.126119 2.915625 4.198559 4.463732 3.789096 14 H 2.170384 1.799303 2.593837 3.844201 4.530725 15 C 4.317570 4.060986 2.988912 3.049396 3.841892 16 C 3.119662 2.729306 2.572724 3.365534 3.851652 17 C 2.725789 3.228123 3.671672 3.870311 3.379105 18 C 3.876835 4.620422 4.487724 3.924126 3.070628 19 O 4.655211 4.979894 4.144272 3.442946 3.386937 20 H 3.404958 2.271107 2.491376 4.038174 4.814724 21 H 2.662406 3.280772 4.392224 4.822556 4.073220 22 O 4.603779 5.669629 5.640499 4.758204 3.341030 23 O 5.306314 4.760097 3.148648 3.258538 4.626672 11 12 13 14 15 11 H 0.000000 12 H 2.489505 0.000000 13 H 2.608308 1.803312 0.000000 14 H 4.235250 2.883193 2.257032 0.000000 15 C 4.406197 4.683308 5.329215 4.856222 0.000000 16 C 3.648927 3.320052 4.208947 3.807950 1.488662 17 C 2.532282 2.747078 3.792040 4.185086 2.328892 18 C 2.891695 4.045686 4.813776 5.349627 2.279342 19 O 4.033297 4.996193 5.607993 5.654093 1.408894 20 H 4.410106 3.436780 4.475429 3.694549 2.249250 21 H 2.483925 2.250389 3.675767 4.392602 3.351187 22 O 3.050206 4.709838 5.406730 6.299066 3.407759 23 O 5.546101 5.744082 6.269278 5.455379 1.221132 16 17 18 19 20 16 C 0.000000 17 C 1.409447 0.000000 18 C 2.330169 1.487503 0.000000 19 O 2.360818 2.359793 1.410574 0.000000 20 H 1.092469 2.237526 3.346189 3.343099 0.000000 21 H 2.234516 1.093171 2.249784 3.348535 2.700071 22 O 3.538516 2.501558 1.220977 2.237646 4.529697 23 O 2.503610 3.538205 3.407358 2.234112 2.931318 21 22 23 21 H 0.000000 22 O 2.925976 0.000000 23 O 4.539483 4.440149 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417272 -0.706401 -0.542229 2 6 0 -1.339222 -1.359188 0.250985 3 6 0 -0.857522 -0.744101 1.414879 4 6 0 -0.812626 0.651154 1.453811 5 6 0 -1.253781 1.352793 0.333698 6 6 0 -2.388728 0.815234 -0.467608 7 1 0 -2.370615 -1.038916 -1.612951 8 1 0 -1.214221 -2.445321 0.114507 9 1 0 -0.360901 -1.337774 2.197243 10 1 0 -0.294080 1.169181 2.274728 11 1 0 -1.067214 2.436073 0.251377 12 1 0 -2.373627 1.247116 -1.502848 13 1 0 -3.338500 1.174927 0.018908 14 1 0 -3.402281 -1.075653 -0.139246 15 6 0 1.452263 -1.144225 -0.246892 16 6 0 0.277155 -0.698742 -1.044877 17 6 0 0.277631 0.710549 -1.023931 18 6 0 1.468163 1.135050 -0.239648 19 8 0 2.138212 -0.011876 0.235023 20 1 0 -0.129783 -1.334890 -1.834311 21 1 0 -0.144873 1.364792 -1.791055 22 8 0 1.967877 2.211397 0.047664 23 8 0 1.926376 -2.228553 0.054128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574499 0.8617006 0.6530490 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 468.8759092633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 -0.014279 -0.002092 0.013933 Ang= -2.30 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) = -0.512630386502E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 -0.000409230 -0.000107051 -0.000790193 2 6 -0.007896372 0.004170245 -0.001975846 3 6 0.006142544 -0.000942857 0.004613313 4 6 -0.001131510 -0.002611926 0.000283844 5 6 0.001289608 0.001598294 0.000945588 6 6 0.001078538 -0.000805437 -0.000129434 7 1 -0.000439552 0.000006938 0.000492511 8 1 0.000175006 0.000105729 -0.000030092 9 1 0.000500192 -0.000452875 -0.000671044 10 1 -0.000073869 -0.000047505 0.000001224 11 1 -0.000093930 0.000145640 -0.000685741 12 1 -0.000030863 0.000253464 0.000036427 13 1 0.000525156 0.000204756 -0.000044464 14 1 0.000082214 0.000157575 -0.000032694 15 6 -0.000597163 -0.000860901 0.000802042 16 6 0.000037186 -0.001937862 -0.002245373 17 6 0.001121120 -0.000039938 -0.000947775 18 6 -0.001922980 0.000244142 0.001091566 19 8 0.000848228 0.001434065 -0.000157383 20 1 0.000276725 0.000026302 -0.000411878 21 1 0.000083276 0.000037181 0.000501351 22 8 0.000025200 -0.001126008 -0.000291406 23 8 0.000410478 0.000548027 -0.000354540 ------------------------------------------------------------------- Cartesian Forces: Max 0.007896372 RMS 0.001636045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007522500 RMS 0.000754275 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 20 21 22 23 24 25 26 29 31 32 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 --- -0.06802 0.00220 0.00414 0.00674 0.00946 Eigenvalues --- 0.01052 0.01197 0.01489 0.01789 0.02186 Eigenvalues --- 0.02510 0.03121 0.03219 0.03439 0.03618 Eigenvalues --- 0.03760 0.03808 0.03939 0.03979 0.04264 Eigenvalues --- 0.04395 0.04548 0.04761 0.05397 0.05579 Eigenvalues --- 0.06292 0.06621 0.06875 0.07070 0.07611 Eigenvalues --- 0.08543 0.09892 0.10001 0.10372 0.11218 Eigenvalues --- 0.12190 0.14643 0.15286 0.17254 0.23272 Eigenvalues --- 0.27612 0.28870 0.30224 0.32226 0.34291 Eigenvalues --- 0.36084 0.37996 0.39406 0.40048 0.40155 Eigenvalues --- 0.40165 0.40723 0.41119 0.41288 0.41400 Eigenvalues --- 0.43992 0.44683 0.45735 0.52193 0.54078 Eigenvalues --- 0.64969 0.96014 0.976831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D77 D44 1 0.55714 0.53494 0.15928 -0.14136 0.13433 D83 D38 D76 D20 D67 1 -0.13255 -0.13241 -0.12746 0.12660 0.11682 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05758 -0.02109 -0.00100 -0.06802 2 R2 0.00568 -0.00037 -0.00034 0.00220 3 R3 0.00208 0.00147 -0.00022 0.00414 4 R4 0.00226 0.00244 0.00028 0.00674 5 R5 0.02861 -0.10193 -0.00039 0.00946 6 R6 0.00127 -0.00505 -0.00019 0.01052 7 R7 -0.43761 0.55714 0.00055 0.01197 8 R8 -0.01800 0.08400 0.00051 0.01489 9 R9 0.00122 0.00385 0.00054 0.01789 10 R10 0.12720 -0.09241 0.00021 0.02186 11 R11 0.00122 0.00179 0.00028 0.02510 12 R12 -0.06328 -0.01561 0.00015 0.03121 13 R13 0.00129 0.00043 -0.00085 0.03219 14 R14 -0.41790 0.53494 -0.00064 0.03439 15 R15 0.00207 -0.00093 -0.00012 0.03618 16 R16 0.00224 0.00409 0.00032 0.03760 17 R17 0.00685 0.00601 -0.00003 0.03808 18 R18 0.01499 -0.00701 0.00018 0.03939 19 R19 -0.00149 -0.00757 -0.00048 0.03979 20 R20 0.08702 -0.10445 -0.00008 0.04264 21 R21 0.00090 -0.00875 -0.00001 0.04395 22 R22 -0.01499 0.00606 -0.00011 0.04548 23 R23 0.00093 -0.00643 -0.00010 0.04761 24 R24 -0.00355 0.04215 -0.00066 0.05397 25 R25 -0.00149 0.00491 0.00115 0.05579 26 A1 0.04889 0.02340 0.00071 0.06292 27 A2 -0.02357 -0.01295 -0.00046 0.06621 28 A3 -0.00508 -0.00718 0.00007 0.06875 29 A4 -0.01279 0.01146 0.00020 0.07070 30 A5 -0.01507 -0.02006 -0.00066 0.07611 31 A6 0.00520 0.00336 -0.00076 0.08543 32 A7 0.00857 0.02144 0.00049 0.09892 33 A8 -0.02954 -0.00647 0.00096 0.10001 34 A9 -0.00755 -0.06170 0.00087 0.10372 35 A10 0.02848 0.03604 -0.00101 0.11218 36 A11 -0.02594 -0.02413 -0.00030 0.12190 37 A12 0.01393 -0.04940 0.00022 0.14643 38 A13 -0.04952 0.02178 -0.00044 0.15286 39 A14 0.02636 0.01462 -0.00040 0.17254 40 A15 0.02138 -0.03851 -0.00128 0.23272 41 A16 0.03713 0.01372 0.00112 0.27612 42 A17 -0.01758 -0.02746 0.00059 0.28870 43 A18 -0.02080 0.01789 0.00003 0.30224 44 A19 0.00000 0.03727 -0.00135 0.32226 45 A20 -0.02466 0.02638 0.00028 0.34291 46 A21 -0.00228 -0.03603 0.00356 0.36084 47 A22 0.03283 -0.00931 0.00416 0.37996 48 A23 -0.02363 -0.06447 -0.00145 0.39406 49 A24 0.00604 -0.03589 0.00000 0.40048 50 A25 -0.04000 0.01202 0.00067 0.40155 51 A26 0.00842 0.02103 0.00054 0.40165 52 A27 0.01554 -0.02986 -0.00102 0.40723 53 A28 0.01912 0.00895 0.00020 0.41119 54 A29 0.00518 -0.01703 -0.00004 0.41288 55 A30 -0.00647 0.00256 0.00074 0.41400 56 A31 0.01413 0.00019 0.00342 0.43992 57 A32 -0.00380 0.00913 0.00346 0.44683 58 A33 -0.01049 -0.00936 -0.00289 0.45735 59 A34 0.08341 -0.03954 -0.00029 0.52193 60 A35 0.00402 -0.02904 0.00135 0.54078 61 A36 -0.07316 -0.08488 -0.00208 0.64969 62 A37 -0.04037 0.01727 -0.00064 0.96014 63 A38 -0.00011 0.01266 -0.00138 0.97683 64 A39 0.04074 0.04751 0.000001000.00000 65 A40 0.04463 -0.00924 0.000001000.00000 66 A41 -0.08712 -0.01581 0.000001000.00000 67 A42 0.04027 -0.10700 0.000001000.00000 68 A43 0.02146 0.01826 0.000001000.00000 69 A44 -0.03759 0.05378 0.000001000.00000 70 A45 0.01253 -0.00367 0.000001000.00000 71 A46 -0.00919 -0.01361 0.000001000.00000 72 A47 0.00781 -0.00195 0.000001000.00000 73 A48 0.00169 0.01605 0.000001000.00000 74 A49 0.01385 -0.02105 0.000001000.00000 75 D1 -0.00519 -0.09771 0.000001000.00000 76 D2 0.02195 0.05347 0.000001000.00000 77 D3 0.02804 -0.03659 0.000001000.00000 78 D4 -0.00408 -0.07531 0.000001000.00000 79 D5 0.02306 0.07588 0.000001000.00000 80 D6 0.02915 -0.01418 0.000001000.00000 81 D7 -0.01310 -0.08211 0.000001000.00000 82 D8 0.01404 0.06907 0.000001000.00000 83 D9 0.02013 -0.02099 0.000001000.00000 84 D10 -0.00971 -0.02133 0.000001000.00000 85 D11 -0.00737 0.01550 0.000001000.00000 86 D12 -0.00148 0.01328 0.000001000.00000 87 D13 -0.00477 -0.03034 0.000001000.00000 88 D14 -0.00243 0.00649 0.000001000.00000 89 D15 0.00346 0.00427 0.000001000.00000 90 D16 0.00485 -0.02931 0.000001000.00000 91 D17 0.00719 0.00753 0.000001000.00000 92 D18 0.01308 0.00530 0.000001000.00000 93 D19 0.09178 0.10991 0.000001000.00000 94 D20 0.10010 0.12660 0.000001000.00000 95 D21 0.07650 -0.03671 0.000001000.00000 96 D22 0.08482 -0.02002 0.000001000.00000 97 D23 0.06909 0.02749 0.000001000.00000 98 D24 0.07741 0.04418 0.000001000.00000 99 D25 -0.11829 0.00988 0.000001000.00000 100 D26 -0.10897 0.01601 0.000001000.00000 101 D27 -0.12601 0.00309 0.000001000.00000 102 D28 -0.12139 0.00294 0.000001000.00000 103 D29 -0.11206 0.00907 0.000001000.00000 104 D30 -0.12910 -0.00385 0.000001000.00000 105 D31 -0.14771 -0.01821 0.000001000.00000 106 D32 -0.13839 -0.01208 0.000001000.00000 107 D33 -0.15542 -0.02500 0.000001000.00000 108 D34 -0.09709 0.01106 0.000001000.00000 109 D35 -0.08699 -0.01802 0.000001000.00000 110 D36 -0.10479 0.00042 0.000001000.00000 111 D37 -0.09469 -0.02866 0.000001000.00000 112 D38 0.08039 -0.13241 0.000001000.00000 113 D39 0.11041 0.01386 0.000001000.00000 114 D40 0.10950 -0.04414 0.000001000.00000 115 D41 0.07061 -0.10784 0.000001000.00000 116 D42 0.10062 0.03844 0.000001000.00000 117 D43 0.09971 -0.01956 0.000001000.00000 118 D44 0.00076 0.13433 0.000001000.00000 119 D45 0.00442 0.09077 0.000001000.00000 120 D46 -0.00077 0.09259 0.000001000.00000 121 D47 -0.01519 -0.01433 0.000001000.00000 122 D48 -0.01153 -0.05789 0.000001000.00000 123 D49 -0.01673 -0.05606 0.000001000.00000 124 D50 -0.01602 0.06177 0.000001000.00000 125 D51 -0.01237 0.01821 0.000001000.00000 126 D52 -0.01756 0.02004 0.000001000.00000 127 D53 -0.10507 0.01009 0.000001000.00000 128 D54 -0.10595 -0.00069 0.000001000.00000 129 D55 -0.11873 0.02279 0.000001000.00000 130 D56 -0.09962 -0.00763 0.000001000.00000 131 D57 -0.10051 -0.01842 0.000001000.00000 132 D58 -0.11329 0.00506 0.000001000.00000 133 D59 -0.12970 0.02059 0.000001000.00000 134 D60 -0.13058 0.00981 0.000001000.00000 135 D61 -0.14336 0.03328 0.000001000.00000 136 D62 0.08089 -0.00954 0.000001000.00000 137 D63 0.10583 -0.05156 0.000001000.00000 138 D64 0.11699 0.11183 0.000001000.00000 139 D65 0.10093 -0.00455 0.000001000.00000 140 D66 0.12587 -0.04657 0.000001000.00000 141 D67 0.13704 0.11682 0.000001000.00000 142 D68 -0.09074 0.06091 0.000001000.00000 143 D69 -0.10658 0.05708 0.000001000.00000 144 D70 0.07331 -0.01333 0.000001000.00000 145 D71 0.00233 -0.02723 0.000001000.00000 146 D72 0.00182 0.11006 0.000001000.00000 147 D73 -0.00539 0.03589 0.000001000.00000 148 D74 -0.07638 0.02199 0.000001000.00000 149 D75 -0.07689 0.15928 0.000001000.00000 150 D76 -0.00153 -0.12746 0.000001000.00000 151 D77 -0.07251 -0.14136 0.000001000.00000 152 D78 -0.07302 -0.00407 0.000001000.00000 153 D79 0.04392 0.00385 0.000001000.00000 154 D80 0.06527 0.03764 0.000001000.00000 155 D81 0.02350 0.01480 0.000001000.00000 156 D82 0.04486 0.04859 0.000001000.00000 157 D83 0.04124 -0.13255 0.000001000.00000 158 D84 0.06259 -0.09877 0.000001000.00000 159 D85 0.04288 -0.04786 0.000001000.00000 160 D86 0.02584 -0.07450 0.000001000.00000 RFO step: Lambda0=1.456178228D-05 Lambda=-4.71527327D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01882031 RMS(Int)= 0.00016351 Iteration 2 RMS(Cart)= 0.00020647 RMS(Int)= 0.00004538 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81405 0.00014 0.00000 0.00320 0.00320 2.81725 R2 2.87943 -0.00070 0.00000 -0.00192 -0.00194 2.87749 R3 2.12053 0.00008 0.00000 0.00058 0.00058 2.12111 R4 2.12876 -0.00004 0.00000 -0.00071 -0.00071 2.12805 R5 2.64900 -0.00752 0.00000 -0.01857 -0.01853 2.63047 R6 2.08208 -0.00010 0.00000 0.00124 0.00124 2.08332 R7 4.10907 -0.00231 0.00000 -0.02800 -0.02800 4.08106 R8 2.63904 -0.00063 0.00000 0.00097 0.00103 2.64007 R9 2.07971 -0.00016 0.00000 0.00029 0.00029 2.07999 R10 2.63315 0.00164 0.00000 0.00089 0.00091 2.63406 R11 2.07968 0.00005 0.00000 0.00013 0.00013 2.07981 R12 2.81510 0.00036 0.00000 0.00167 0.00165 2.81675 R13 2.08306 0.00027 0.00000 -0.00010 -0.00010 2.08295 R14 4.05339 -0.00040 0.00000 0.03320 0.03319 4.08658 R15 2.11993 0.00015 0.00000 0.00092 0.00092 2.12084 R16 2.12806 0.00019 0.00000 0.00008 0.00008 2.12813 R17 2.81316 0.00022 0.00000 0.00087 0.00088 2.81404 R18 2.66242 0.00008 0.00000 0.00073 0.00075 2.66317 R19 2.30761 -0.00076 0.00000 -0.00085 -0.00085 2.30676 R20 2.66347 0.00018 0.00000 -0.00117 -0.00122 2.66225 R21 2.06447 0.00003 0.00000 0.00101 0.00101 2.06548 R22 2.81097 0.00128 0.00000 0.00237 0.00235 2.81332 R23 2.06579 0.00008 0.00000 -0.00054 -0.00054 2.06525 R24 2.66560 -0.00138 0.00000 -0.00239 -0.00239 2.66321 R25 2.30731 -0.00093 0.00000 -0.00055 -0.00055 2.30677 A1 1.98026 0.00082 0.00000 0.00256 0.00250 1.98276 A2 1.92652 -0.00063 0.00000 -0.00635 -0.00632 1.92020 A3 1.87421 -0.00008 0.00000 0.00214 0.00215 1.87636 A4 1.91970 0.00000 0.00000 -0.00001 -0.00002 1.91967 A5 1.90308 -0.00040 0.00000 -0.00049 -0.00044 1.90264 A6 1.85518 0.00026 0.00000 0.00226 0.00226 1.85744 A7 2.09289 0.00062 0.00000 0.00259 0.00257 2.09545 A8 2.03565 -0.00043 0.00000 -0.00937 -0.00937 2.02628 A9 1.65847 -0.00041 0.00000 -0.00378 -0.00382 1.65465 A10 2.09026 -0.00025 0.00000 0.00415 0.00414 2.09440 A11 1.67710 0.00080 0.00000 0.01000 0.00998 1.68708 A12 1.71253 -0.00023 0.00000 0.00043 0.00042 1.71295 A13 2.06302 0.00098 0.00000 0.00029 0.00024 2.06325 A14 2.10437 -0.00072 0.00000 0.00253 0.00246 2.10683 A15 2.09975 -0.00017 0.00000 0.00080 0.00072 2.10047 A16 2.06065 -0.00038 0.00000 0.00245 0.00244 2.06309 A17 2.10160 0.00008 0.00000 -0.00135 -0.00134 2.10026 A18 2.10806 0.00029 0.00000 -0.00055 -0.00055 2.10751 A19 2.08508 -0.00048 0.00000 0.00578 0.00565 2.09072 A20 2.09590 0.00051 0.00000 -0.00143 -0.00138 2.09452 A21 1.70317 -0.00059 0.00000 -0.01306 -0.01307 1.69010 A22 2.03019 -0.00001 0.00000 0.00012 0.00014 2.03033 A23 1.66638 0.00027 0.00000 -0.01014 -0.01013 1.65625 A24 1.69728 0.00028 0.00000 0.01232 0.01236 1.70964 A25 1.98337 -0.00141 0.00000 -0.00243 -0.00252 1.98085 A26 1.91720 0.00093 0.00000 0.00250 0.00248 1.91968 A27 1.90110 0.00001 0.00000 0.00241 0.00248 1.90357 A28 1.92539 0.00004 0.00000 -0.00341 -0.00338 1.92201 A29 1.87016 0.00083 0.00000 0.00481 0.00485 1.87501 A30 1.86197 -0.00036 0.00000 -0.00389 -0.00390 1.85807 A31 1.90410 -0.00006 0.00000 -0.00181 -0.00183 1.90227 A32 2.35229 -0.00009 0.00000 -0.00082 -0.00081 2.35148 A33 2.02676 0.00015 0.00000 0.00262 0.00263 2.02939 A34 1.74816 -0.00010 0.00000 0.00192 0.00198 1.75014 A35 1.87035 0.00027 0.00000 0.00589 0.00575 1.87610 A36 1.54768 -0.00002 0.00000 0.00017 0.00024 1.54792 A37 1.86605 0.00006 0.00000 0.00128 0.00123 1.86729 A38 2.10265 -0.00004 0.00000 -0.00040 -0.00041 2.10224 A39 2.20570 -0.00010 0.00000 -0.00478 -0.00474 2.20096 A40 1.88447 -0.00060 0.00000 -0.00536 -0.00552 1.87894 A41 1.72365 0.00084 0.00000 0.01564 0.01573 1.73938 A42 1.55982 -0.00013 0.00000 -0.01263 -0.01256 1.54726 A43 1.86863 -0.00050 0.00000 -0.00035 -0.00038 1.86825 A44 2.19920 0.00043 0.00000 0.00410 0.00408 2.20329 A45 2.10427 0.00006 0.00000 -0.00153 -0.00148 2.10279 A46 1.90241 0.00021 0.00000 -0.00039 -0.00046 1.90195 A47 2.35069 0.00029 0.00000 0.00141 0.00144 2.35213 A48 2.02994 -0.00049 0.00000 -0.00093 -0.00090 2.02903 A49 1.88296 0.00031 0.00000 0.00194 0.00191 1.88486 D1 0.53550 0.00024 0.00000 0.01178 0.01182 0.54733 D2 -2.98456 0.00000 0.00000 0.00520 0.00525 -2.97930 D3 -1.20963 -0.00057 0.00000 0.00186 0.00195 -1.20767 D4 2.69924 0.00035 0.00000 0.00876 0.00875 2.70799 D5 -0.82082 0.00011 0.00000 0.00218 0.00218 -0.81864 D6 0.95411 -0.00045 0.00000 -0.00116 -0.00112 0.95299 D7 -1.56872 0.00029 0.00000 0.00933 0.00933 -1.55939 D8 1.19441 0.00005 0.00000 0.00274 0.00276 1.19716 D9 2.96934 -0.00052 0.00000 -0.00059 -0.00055 2.96879 D10 0.04466 0.00012 0.00000 -0.02445 -0.02443 0.02023 D11 2.21098 -0.00014 0.00000 -0.02878 -0.02881 2.18217 D12 -2.03867 -0.00005 0.00000 -0.03066 -0.03067 -2.06934 D13 -2.12278 0.00034 0.00000 -0.01798 -0.01794 -2.14072 D14 0.04354 0.00008 0.00000 -0.02231 -0.02232 0.02122 D15 2.07707 0.00018 0.00000 -0.02419 -0.02418 2.05289 D16 2.13250 0.00026 0.00000 -0.02042 -0.02040 2.11210 D17 -1.98437 0.00000 0.00000 -0.02476 -0.02477 -2.00914 D18 0.04916 0.00010 0.00000 -0.02664 -0.02663 0.02253 D19 -0.58816 0.00011 0.00000 0.00326 0.00328 -0.58488 D20 2.74438 -0.00044 0.00000 -0.01813 -0.01814 2.72624 D21 2.94374 0.00039 0.00000 0.01298 0.01304 2.95679 D22 -0.00690 -0.00016 0.00000 -0.00840 -0.00838 -0.01529 D23 1.14634 0.00023 0.00000 0.00537 0.00536 1.15171 D24 -1.80430 -0.00032 0.00000 -0.01602 -0.01606 -1.82036 D25 3.01535 0.00059 0.00000 0.02712 0.02712 3.04247 D26 1.07118 0.00048 0.00000 0.02311 0.02314 1.09432 D27 -1.16044 0.00054 0.00000 0.02691 0.02690 -1.13354 D28 0.90607 -0.00010 0.00000 0.02349 0.02352 0.92960 D29 -1.03810 -0.00020 0.00000 0.01948 0.01955 -1.01855 D30 3.01346 -0.00015 0.00000 0.02328 0.02331 3.03677 D31 -1.21101 0.00002 0.00000 0.01681 0.01680 -1.19421 D32 3.12801 -0.00009 0.00000 0.01279 0.01283 3.14083 D33 0.89638 -0.00003 0.00000 0.01659 0.01658 0.91297 D34 0.00351 -0.00008 0.00000 -0.00064 -0.00067 0.00285 D35 -2.96773 -0.00009 0.00000 -0.00422 -0.00425 -2.97199 D36 2.95469 0.00039 0.00000 0.02089 0.02087 2.97556 D37 -0.01656 0.00039 0.00000 0.01731 0.01729 0.00073 D38 0.60600 0.00004 0.00000 -0.01473 -0.01480 0.59120 D39 -2.94863 0.00008 0.00000 -0.00245 -0.00249 -2.95112 D40 -1.15170 0.00019 0.00000 0.00362 0.00364 -1.14806 D41 -2.70660 0.00002 0.00000 -0.01122 -0.01128 -2.71787 D42 0.02196 0.00007 0.00000 0.00106 0.00103 0.02299 D43 1.81889 0.00017 0.00000 0.00713 0.00716 1.82605 D44 -0.60770 0.00074 0.00000 0.03015 0.03014 -0.57756 D45 -2.76957 0.00053 0.00000 0.03130 0.03134 -2.73823 D46 1.49318 0.00047 0.00000 0.03500 0.03503 1.52821 D47 2.93180 0.00057 0.00000 0.01875 0.01869 2.95049 D48 0.76993 0.00036 0.00000 0.01990 0.01989 0.78982 D49 -1.25051 0.00030 0.00000 0.02360 0.02358 -1.22693 D50 1.17105 0.00011 0.00000 0.01007 0.00997 1.18102 D51 -0.99082 -0.00010 0.00000 0.01122 0.01117 -0.97965 D52 -3.01125 -0.00016 0.00000 0.01492 0.01485 -2.99640 D53 0.97110 -0.00082 0.00000 0.01863 0.01858 0.98967 D54 -0.97024 -0.00044 0.00000 0.01419 0.01422 -0.95601 D55 -3.07956 -0.00055 0.00000 0.01669 0.01677 -3.06279 D56 -1.13639 -0.00027 0.00000 0.01733 0.01720 -1.11919 D57 -3.07772 0.00010 0.00000 0.01290 0.01285 -3.06487 D58 1.09615 -0.00001 0.00000 0.01539 0.01539 1.11153 D59 3.09664 -0.00036 0.00000 0.01702 0.01693 3.11357 D60 1.15531 0.00001 0.00000 0.01259 0.01258 1.16789 D61 -0.95401 -0.00010 0.00000 0.01508 0.01512 -0.93889 D62 -1.95016 -0.00017 0.00000 0.00029 0.00041 -1.94975 D63 -0.00265 0.00011 0.00000 0.00788 0.00787 0.00523 D64 2.68392 -0.00008 0.00000 -0.00098 -0.00097 2.68295 D65 1.20141 -0.00014 0.00000 0.00196 0.00205 1.20346 D66 -3.13426 0.00014 0.00000 0.00955 0.00951 -3.12475 D67 -0.44770 -0.00005 0.00000 0.00069 0.00067 -0.44702 D68 -0.01844 0.00006 0.00000 0.00440 0.00444 -0.01400 D69 3.11526 0.00004 0.00000 0.00307 0.00313 3.11839 D70 0.04221 -0.00072 0.00000 -0.02649 -0.02649 0.01572 D71 1.88330 -0.00022 0.00000 -0.01119 -0.01117 1.87213 D72 -1.75189 -0.00026 0.00000 -0.00731 -0.00726 -1.75914 D73 -1.81962 -0.00074 0.00000 -0.03159 -0.03160 -1.85122 D74 0.02146 -0.00025 0.00000 -0.01629 -0.01629 0.00518 D75 2.66946 -0.00029 0.00000 -0.01241 -0.01237 2.65709 D76 1.81178 -0.00056 0.00000 -0.02369 -0.02373 1.78805 D77 -2.63032 -0.00007 0.00000 -0.00839 -0.00841 -2.63873 D78 0.01768 -0.00011 0.00000 -0.00451 -0.00450 0.01319 D79 1.92035 -0.00017 0.00000 0.01986 0.01975 1.94010 D80 -1.24072 -0.00003 0.00000 0.02575 0.02567 -1.21505 D81 -0.03362 0.00030 0.00000 0.01963 0.01964 -0.01397 D82 3.08850 0.00044 0.00000 0.02553 0.02556 3.11406 D83 -2.71388 0.00019 0.00000 0.01412 0.01413 -2.69975 D84 0.40824 0.00033 0.00000 0.02001 0.02004 0.42828 D85 0.03185 -0.00022 0.00000 -0.01459 -0.01462 0.01723 D86 -3.09430 -0.00034 0.00000 -0.01929 -0.01933 -3.11363 Item Value Threshold Converged? Maximum Force 0.007522 0.000450 NO RMS Force 0.000754 0.000300 NO Maximum Displacement 0.075804 0.001800 NO RMS Displacement 0.018838 0.001200 NO Predicted change in Energy=-2.352049D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072351 -0.641385 0.427702 2 6 0 -0.243909 -1.191783 0.860235 3 6 0 -1.411678 -0.794837 0.214963 4 6 0 -1.486520 0.513305 -0.269754 5 6 0 -0.386336 1.348738 -0.083854 6 6 0 0.990430 0.778451 -0.116339 7 1 0 1.804957 -0.685199 1.276967 8 1 0 -0.213575 -2.149626 1.405215 9 1 0 -2.307139 -1.434722 0.229186 10 1 0 -2.441737 0.914857 -0.640714 11 1 0 -0.473236 2.428382 -0.288246 12 1 0 1.697969 1.445460 0.444061 13 1 0 1.331550 0.781427 -1.189589 14 1 0 1.475536 -1.319487 -0.375889 15 6 0 -1.811885 -0.232903 3.016787 16 6 0 -0.439051 0.122744 2.562537 17 6 0 -0.496269 1.442821 2.073822 18 6 0 -1.902143 1.906234 2.232339 19 8 0 -2.668064 0.863521 2.791154 20 1 0 0.434196 -0.362688 3.005770 21 1 0 0.326224 2.162313 2.058573 22 8 0 -2.494761 2.948491 2.003026 23 8 0 -2.319744 -1.219287 3.525898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490826 0.000000 3 C 2.497841 1.391986 0.000000 4 C 2.892676 2.393383 1.397064 0.000000 5 C 2.519930 2.714007 2.394897 1.393883 0.000000 6 C 1.522703 2.521727 2.890522 2.495820 1.490559 7 H 1.122444 2.151313 3.389191 3.829175 3.284890 8 H 2.209961 1.102445 2.165087 3.393687 3.806011 9 H 3.477032 2.171212 1.100685 2.171905 3.396340 10 H 3.989012 3.394294 2.171695 1.100588 2.173250 11 H 3.510683 3.804891 3.394559 2.166704 1.102252 12 H 2.178667 3.301385 3.839443 3.394027 2.152296 13 H 2.169610 3.252292 3.461600 2.976491 2.120289 14 H 1.126117 2.121509 2.993387 3.484848 3.266692 15 C 3.897311 2.833499 2.885507 3.385859 3.761349 16 C 2.725023 2.159605 2.701677 3.044930 2.917057 17 C 3.084509 2.911635 3.049663 2.708680 2.162523 18 C 4.312156 3.772283 3.406779 2.893694 2.823690 19 O 4.673474 3.718771 3.311407 3.299676 3.702349 20 H 2.670458 2.398030 3.373812 3.896867 3.626021 21 H 3.328238 3.607080 3.894090 3.380292 2.399925 22 O 5.300296 4.849141 4.287509 3.480260 3.370420 23 O 4.630238 3.378700 3.459340 4.254776 4.833542 6 7 8 9 10 6 C 0.000000 7 H 2.178767 0.000000 8 H 3.512603 2.497091 0.000000 9 H 3.986412 4.309173 2.505423 0.000000 10 H 3.474671 4.926671 4.305994 2.509057 0.000000 11 H 2.212271 4.163465 4.888086 4.307495 2.507984 12 H 1.122303 2.290172 4.183594 4.937866 4.312243 13 H 1.126160 2.908437 4.208501 4.490468 3.815332 14 H 2.168879 1.800770 2.591245 3.832496 4.517461 15 C 4.323457 4.038947 2.970789 3.075770 3.884763 16 C 3.106404 2.709435 2.560058 3.370457 3.859923 17 C 2.729188 3.234052 3.665055 3.868099 3.381168 18 C 3.892963 4.622862 4.470503 3.916456 3.086814 19 O 4.673899 4.969831 4.126064 3.460617 3.439707 20 H 3.370335 2.229744 2.484860 4.046430 4.816633 21 H 2.662046 3.302406 4.394437 4.818705 4.062499 22 O 4.620318 5.676129 5.617115 4.732258 3.335841 23 O 5.311695 4.728224 3.130300 3.303768 4.682960 11 12 13 14 15 11 H 0.000000 12 H 2.493300 0.000000 13 H 2.604253 1.801116 0.000000 14 H 4.225153 2.892530 2.257583 0.000000 15 C 4.449456 4.664214 5.348237 4.847478 0.000000 16 C 3.666619 3.287001 4.200874 3.792099 1.489127 17 C 2.559537 2.733278 3.798449 4.185623 2.329824 18 C 2.944106 4.046117 4.840615 5.349471 2.280221 19 O 4.092526 4.990967 5.643578 5.653770 1.409290 20 H 4.411807 3.380661 4.440189 3.665442 2.249855 21 H 2.493489 2.236562 3.669889 4.401188 3.350633 22 O 3.099517 4.718947 5.434116 6.295882 3.408122 23 O 5.591313 5.721942 6.290519 5.444092 1.220684 16 17 18 19 20 16 C 0.000000 17 C 1.408801 0.000000 18 C 2.330344 1.488745 0.000000 19 O 2.359982 2.359417 1.409311 0.000000 20 H 1.093005 2.234760 3.347339 3.342704 0.000000 21 H 2.235949 1.092884 2.249753 3.345040 2.698975 22 O 3.538904 2.503203 1.220688 2.235683 4.533011 23 O 2.503222 3.538419 3.408308 2.235904 2.930612 21 22 23 21 H 0.000000 22 O 2.929013 0.000000 23 O 4.537555 4.440736 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400638 -0.746856 -0.530528 2 6 0 -1.309871 -1.359248 0.280500 3 6 0 -0.849537 -0.718210 1.427142 4 6 0 -0.839887 0.678717 1.444156 5 6 0 -1.295028 1.354521 0.313207 6 6 0 -2.401932 0.775541 -0.500004 7 1 0 -2.340707 -1.109316 -1.591146 8 1 0 -1.170121 -2.446475 0.163049 9 1 0 -0.357223 -1.287568 2.230240 10 1 0 -0.339287 1.221243 2.260464 11 1 0 -1.135964 2.441171 0.219125 12 1 0 -2.365019 1.180284 -1.546132 13 1 0 -3.371689 1.133716 -0.053328 14 1 0 -3.379700 -1.122856 -0.120405 15 6 0 1.466222 -1.138414 -0.242242 16 6 0 0.278272 -0.703529 -1.027831 17 6 0 0.275548 0.705264 -1.024051 18 6 0 1.465213 1.141807 -0.242712 19 8 0 2.150309 0.002083 0.224011 20 1 0 -0.134384 -1.346317 -1.809623 21 1 0 -0.149085 1.352581 -1.795454 22 8 0 1.951263 2.222199 0.051550 23 8 0 1.950055 -2.218535 0.056613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575177 0.8587810 0.6512220 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 468.6689580168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.005733 0.001093 -0.005065 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514886072650E-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 0.000065949 -0.000252851 -0.000171448 2 6 0.001413641 -0.000390935 0.000864017 3 6 -0.001036276 0.000470579 -0.000752551 4 6 0.000359418 0.000445605 -0.000123783 5 6 -0.000483602 -0.000455852 0.000170854 6 6 -0.000188275 0.000131270 0.000076367 7 1 0.000042836 0.000043979 -0.000007392 8 1 -0.000114338 -0.000021950 0.000063227 9 1 -0.000040184 0.000024891 -0.000051957 10 1 0.000006337 0.000053552 0.000077539 11 1 -0.000007305 -0.000004885 -0.000107391 12 1 -0.000001858 -0.000017823 0.000055792 13 1 0.000023814 0.000065729 -0.000000147 14 1 -0.000042403 -0.000071768 0.000035716 15 6 -0.000299961 0.000206116 0.000111489 16 6 0.000329585 0.000093929 -0.000140822 17 6 0.000051399 0.000144505 -0.000434790 18 6 -0.000214124 -0.000256711 0.000237424 19 8 -0.000011541 -0.000062714 0.000251376 20 1 0.000041658 -0.000029344 -0.000041662 21 1 0.000096619 -0.000104117 0.000202601 22 8 0.000024692 -0.000383878 -0.000089408 23 8 -0.000016081 0.000372672 -0.000225051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001413641 RMS 0.000317013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001334121 RMS 0.000157148 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 20 21 22 23 24 25 26 28 29 32 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 --- -0.06836 0.00029 0.00378 0.00761 0.00901 Eigenvalues --- 0.01011 0.01134 0.01454 0.01745 0.02225 Eigenvalues --- 0.02501 0.03097 0.03268 0.03462 0.03653 Eigenvalues --- 0.03769 0.03809 0.03952 0.03994 0.04270 Eigenvalues --- 0.04413 0.04554 0.04755 0.05386 0.05564 Eigenvalues --- 0.06310 0.06650 0.06883 0.07070 0.07622 Eigenvalues --- 0.08561 0.09895 0.10007 0.10433 0.11229 Eigenvalues --- 0.12208 0.14671 0.15293 0.17291 0.23389 Eigenvalues --- 0.27705 0.28906 0.30271 0.32341 0.34367 Eigenvalues --- 0.36241 0.38265 0.39523 0.40049 0.40162 Eigenvalues --- 0.40170 0.40735 0.41120 0.41294 0.41533 Eigenvalues --- 0.44092 0.44776 0.45882 0.52237 0.54227 Eigenvalues --- 0.65059 0.96068 0.978081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D77 D83 1 0.55229 0.53971 0.15829 -0.14377 -0.13477 D38 D44 D76 D20 D67 1 -0.13469 0.13054 -0.12635 0.12594 0.12172 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05709 -0.01943 -0.00021 -0.06836 2 R2 0.00563 0.00044 -0.00024 0.00029 3 R3 0.00248 0.00139 -0.00008 0.00378 4 R4 0.00265 0.00248 -0.00021 0.00761 5 R5 0.02770 -0.09977 0.00010 0.00901 6 R6 0.00153 -0.00501 -0.00007 0.01011 7 R7 -0.43670 0.55229 0.00007 0.01134 8 R8 -0.01798 0.08594 -0.00003 0.01454 9 R9 0.00145 0.00354 -0.00004 0.01745 10 R10 0.12649 -0.09490 -0.00009 0.02225 11 R11 0.00145 0.00175 0.00004 0.02501 12 R12 -0.06285 -0.01621 0.00005 0.03097 13 R13 0.00153 0.00010 0.00015 0.03268 14 R14 -0.41579 0.53971 0.00008 0.03462 15 R15 0.00247 -0.00120 0.00002 0.03653 16 R16 0.00266 0.00410 0.00012 0.03769 17 R17 0.00645 0.00794 -0.00007 0.03809 18 R18 0.01477 -0.00611 -0.00002 0.03952 19 R19 -0.00178 -0.00848 -0.00002 0.03994 20 R20 0.08684 -0.10635 -0.00003 0.04270 21 R21 0.00109 -0.00881 -0.00012 0.04413 22 R22 -0.01515 0.00578 0.00002 0.04554 23 R23 0.00108 -0.00660 0.00002 0.04755 24 R24 -0.00379 0.03742 -0.00007 0.05386 25 R25 -0.00178 0.00463 0.00005 0.05564 26 A1 0.04859 0.02326 -0.00012 0.06310 27 A2 -0.02403 -0.01211 0.00003 0.06650 28 A3 -0.00443 -0.00721 0.00010 0.06883 29 A4 -0.01210 0.01236 -0.00001 0.07070 30 A5 -0.01532 -0.02100 0.00005 0.07622 31 A6 0.00492 0.00276 0.00007 0.08561 32 A7 0.00923 0.02141 -0.00006 0.09895 33 A8 -0.02942 -0.00561 -0.00008 0.10007 34 A9 -0.00877 -0.06129 -0.00008 0.10433 35 A10 0.02872 0.03528 0.00009 0.11229 36 A11 -0.02604 -0.02448 0.00012 0.12208 37 A12 0.01282 -0.04731 0.00016 0.14671 38 A13 -0.04901 0.02100 0.00011 0.15293 39 A14 0.02605 0.01489 0.00011 0.17291 40 A15 0.02142 -0.03777 0.00064 0.23389 41 A16 0.03734 0.01365 -0.00051 0.27705 42 A17 -0.01762 -0.02820 0.00016 0.28906 43 A18 -0.02098 0.01877 0.00025 0.30271 44 A19 0.00012 0.03703 0.00076 0.32341 45 A20 -0.02427 0.02903 0.00038 0.34367 46 A21 -0.00280 -0.03716 -0.00027 0.36241 47 A22 0.03291 -0.01255 -0.00072 0.38265 48 A23 -0.02460 -0.06426 0.00018 0.39523 49 A24 0.00534 -0.03674 0.00003 0.40049 50 A25 -0.03907 0.01102 -0.00003 0.40162 51 A26 0.00773 0.02260 0.00002 0.40170 52 A27 0.01595 -0.03049 0.00009 0.40735 53 A28 0.01949 0.00943 -0.00005 0.41120 54 A29 0.00442 -0.01745 0.00007 0.41294 55 A30 -0.00670 0.00275 0.00007 0.41533 56 A31 0.01362 0.00015 -0.00052 0.44092 57 A32 -0.00296 0.00947 -0.00048 0.44776 58 A33 -0.01083 -0.00967 -0.00075 0.45882 59 A34 0.08189 -0.03652 -0.00001 0.52237 60 A35 0.00500 -0.02884 -0.00031 0.54227 61 A36 -0.07441 -0.08686 0.00008 0.65059 62 A37 -0.04028 0.01604 -0.00031 0.96068 63 A38 0.00019 0.01522 -0.00043 0.97808 64 A39 0.04110 0.04714 0.000001000.00000 65 A40 0.04506 -0.00935 0.000001000.00000 66 A41 -0.08740 -0.01902 0.000001000.00000 67 A42 0.03758 -0.10583 0.000001000.00000 68 A43 0.02080 0.01872 0.000001000.00000 69 A44 -0.03583 0.05473 0.000001000.00000 70 A45 0.01258 -0.00477 0.000001000.00000 71 A46 -0.00919 -0.01241 0.000001000.00000 72 A47 0.00843 -0.00098 0.000001000.00000 73 A48 0.00098 0.01370 0.000001000.00000 74 A49 0.01426 -0.02170 0.000001000.00000 75 D1 -0.00762 -0.10296 0.000001000.00000 76 D2 0.02191 0.04477 0.000001000.00000 77 D3 0.02640 -0.04137 0.000001000.00000 78 D4 -0.00650 -0.07904 0.000001000.00000 79 D5 0.02303 0.06868 0.000001000.00000 80 D6 0.02752 -0.01745 0.000001000.00000 81 D7 -0.01569 -0.08609 0.000001000.00000 82 D8 0.01384 0.06163 0.000001000.00000 83 D9 0.01833 -0.02451 0.000001000.00000 84 D10 -0.00885 -0.01554 0.000001000.00000 85 D11 -0.00587 0.02222 0.000001000.00000 86 D12 -0.00035 0.02073 0.000001000.00000 87 D13 -0.00347 -0.02615 0.000001000.00000 88 D14 -0.00049 0.01162 0.000001000.00000 89 D15 0.00504 0.01013 0.000001000.00000 90 D16 0.00626 -0.02435 0.000001000.00000 91 D17 0.00925 0.01341 0.000001000.00000 92 D18 0.01477 0.01192 0.000001000.00000 93 D19 0.09309 0.10966 0.000001000.00000 94 D20 0.10137 0.12594 0.000001000.00000 95 D21 0.07538 -0.03470 0.000001000.00000 96 D22 0.08366 -0.01843 0.000001000.00000 97 D23 0.06898 0.02739 0.000001000.00000 98 D24 0.07726 0.04367 0.000001000.00000 99 D25 -0.11981 0.00828 0.000001000.00000 100 D26 -0.11090 0.01493 0.000001000.00000 101 D27 -0.12765 0.00369 0.000001000.00000 102 D28 -0.12321 0.00201 0.000001000.00000 103 D29 -0.11430 0.00865 0.000001000.00000 104 D30 -0.13105 -0.00258 0.000001000.00000 105 D31 -0.14957 -0.01795 0.000001000.00000 106 D32 -0.14067 -0.01131 0.000001000.00000 107 D33 -0.15742 -0.02254 0.000001000.00000 108 D34 -0.09633 0.01482 0.000001000.00000 109 D35 -0.08597 -0.01539 0.000001000.00000 110 D36 -0.10407 0.00388 0.000001000.00000 111 D37 -0.09372 -0.02633 0.000001000.00000 112 D38 0.07726 -0.13469 0.000001000.00000 113 D39 0.10949 0.01398 0.000001000.00000 114 D40 0.10777 -0.04508 0.000001000.00000 115 D41 0.06723 -0.10902 0.000001000.00000 116 D42 0.09946 0.03964 0.000001000.00000 117 D43 0.09774 -0.01942 0.000001000.00000 118 D44 0.00158 0.13054 0.000001000.00000 119 D45 0.00505 0.08555 0.000001000.00000 120 D46 0.00034 0.08706 0.000001000.00000 121 D47 -0.01705 -0.02159 0.000001000.00000 122 D48 -0.01357 -0.06659 0.000001000.00000 123 D49 -0.01829 -0.06508 0.000001000.00000 124 D50 -0.01641 0.05587 0.000001000.00000 125 D51 -0.01293 0.01087 0.000001000.00000 126 D52 -0.01764 0.01239 0.000001000.00000 127 D53 -0.10639 0.01120 0.000001000.00000 128 D54 -0.10728 0.00138 0.000001000.00000 129 D55 -0.12055 0.02711 0.000001000.00000 130 D56 -0.10133 -0.00802 0.000001000.00000 131 D57 -0.10222 -0.01783 0.000001000.00000 132 D58 -0.11549 0.00790 0.000001000.00000 133 D59 -0.13096 0.02404 0.000001000.00000 134 D60 -0.13185 0.01423 0.000001000.00000 135 D61 -0.14512 0.03996 0.000001000.00000 136 D62 0.07942 -0.00501 0.000001000.00000 137 D63 0.10502 -0.04612 0.000001000.00000 138 D64 0.11788 0.11627 0.000001000.00000 139 D65 0.09971 0.00044 0.000001000.00000 140 D66 0.12531 -0.04068 0.000001000.00000 141 D67 0.13817 0.12172 0.000001000.00000 142 D68 -0.09096 0.05547 0.000001000.00000 143 D69 -0.10702 0.05129 0.000001000.00000 144 D70 0.07323 -0.01019 0.000001000.00000 145 D71 0.00205 -0.02761 0.000001000.00000 146 D72 0.00370 0.11190 0.000001000.00000 147 D73 -0.00417 0.03620 0.000001000.00000 148 D74 -0.07536 0.01878 0.000001000.00000 149 D75 -0.07371 0.15829 0.000001000.00000 150 D76 -0.00191 -0.12635 0.000001000.00000 151 D77 -0.07309 -0.14377 0.000001000.00000 152 D78 -0.07144 -0.00425 0.000001000.00000 153 D79 0.04300 0.00257 0.000001000.00000 154 D80 0.06439 0.03221 0.000001000.00000 155 D81 0.02238 0.01460 0.000001000.00000 156 D82 0.04377 0.04425 0.000001000.00000 157 D83 0.03737 -0.13477 0.000001000.00000 158 D84 0.05876 -0.10513 0.000001000.00000 159 D85 0.04371 -0.04395 0.000001000.00000 160 D86 0.02669 -0.06733 0.000001000.00000 RFO step: Lambda0=6.293400166D-07 Lambda=-1.50727542D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05052191 RMS(Int)= 0.00124325 Iteration 2 RMS(Cart)= 0.00159961 RMS(Int)= 0.00030287 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00030286 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81725 -0.00010 0.00000 -0.00154 -0.00154 2.81571 R2 2.87749 0.00020 0.00000 0.00338 0.00325 2.88074 R3 2.12111 0.00002 0.00000 -0.00020 -0.00020 2.12091 R4 2.12805 0.00000 0.00000 -0.00026 -0.00026 2.12779 R5 2.63047 0.00133 0.00000 0.01828 0.01848 2.64895 R6 2.08332 0.00005 0.00000 0.00005 0.00005 2.08337 R7 4.08106 -0.00004 0.00000 -0.02245 -0.02249 4.05857 R8 2.64007 -0.00006 0.00000 0.00060 0.00096 2.64103 R9 2.07999 0.00002 0.00000 -0.00121 -0.00121 2.07879 R10 2.63406 -0.00056 0.00000 -0.01403 -0.01389 2.62017 R11 2.07981 -0.00001 0.00000 0.00060 0.00060 2.08041 R12 2.81675 0.00003 0.00000 0.00008 -0.00002 2.81673 R13 2.08295 0.00002 0.00000 0.00087 0.00087 2.08382 R14 4.08658 -0.00006 0.00000 0.02893 0.02884 4.11541 R15 2.12084 0.00002 0.00000 0.00194 0.00194 2.12278 R16 2.12813 0.00001 0.00000 -0.00108 -0.00108 2.12705 R17 2.81404 0.00027 0.00000 0.00392 0.00388 2.81792 R18 2.66317 -0.00040 0.00000 -0.00487 -0.00465 2.65852 R19 2.30676 -0.00039 0.00000 -0.00126 -0.00126 2.30550 R20 2.66225 -0.00016 0.00000 -0.00094 -0.00140 2.66085 R21 2.06548 0.00003 0.00000 0.00077 0.00077 2.06625 R22 2.81332 0.00015 0.00000 0.00272 0.00261 2.81593 R23 2.06525 0.00000 0.00000 -0.00084 -0.00084 2.06441 R24 2.66321 -0.00025 0.00000 -0.00283 -0.00265 2.66056 R25 2.30677 -0.00032 0.00000 -0.00116 -0.00116 2.30561 A1 1.98276 -0.00018 0.00000 -0.00538 -0.00684 1.97592 A2 1.92020 0.00005 0.00000 0.00758 0.00805 1.92824 A3 1.87636 0.00004 0.00000 -0.00562 -0.00519 1.87117 A4 1.91967 0.00001 0.00000 -0.00557 -0.00506 1.91461 A5 1.90264 0.00012 0.00000 0.00861 0.00897 1.91160 A6 1.85744 -0.00003 0.00000 0.00085 0.00064 1.85808 A7 2.09545 -0.00014 0.00000 -0.01225 -0.01280 2.08266 A8 2.02628 0.00009 0.00000 0.01129 0.01132 2.03760 A9 1.65465 0.00005 0.00000 0.01014 0.01003 1.66467 A10 2.09440 0.00006 0.00000 -0.01032 -0.01027 2.08412 A11 1.68708 -0.00007 0.00000 0.01079 0.01081 1.69789 A12 1.71295 0.00001 0.00000 0.00823 0.00835 1.72130 A13 2.06325 -0.00012 0.00000 -0.00088 -0.00125 2.06200 A14 2.10683 0.00012 0.00000 0.00125 0.00143 2.10826 A15 2.10047 -0.00002 0.00000 0.00074 0.00088 2.10135 A16 2.06309 0.00007 0.00000 0.00067 0.00024 2.06333 A17 2.10026 0.00000 0.00000 -0.00057 -0.00039 2.09987 A18 2.10751 -0.00008 0.00000 -0.00108 -0.00089 2.10662 A19 2.09072 0.00013 0.00000 0.01887 0.01826 2.10899 A20 2.09452 -0.00016 0.00000 0.00162 0.00181 2.09632 A21 1.69010 0.00017 0.00000 -0.01367 -0.01355 1.67655 A22 2.03033 0.00001 0.00000 -0.01401 -0.01371 2.01662 A23 1.65625 -0.00016 0.00000 -0.01615 -0.01625 1.64000 A24 1.70964 0.00004 0.00000 0.01345 0.01356 1.72320 A25 1.98085 0.00019 0.00000 0.00615 0.00454 1.98539 A26 1.91968 -0.00012 0.00000 -0.00637 -0.00585 1.91383 A27 1.90357 0.00002 0.00000 0.00544 0.00580 1.90937 A28 1.92201 0.00001 0.00000 -0.00842 -0.00794 1.91407 A29 1.87501 -0.00013 0.00000 0.00632 0.00675 1.88176 A30 1.85807 0.00003 0.00000 -0.00322 -0.00343 1.85464 A31 1.90227 0.00025 0.00000 0.00247 0.00225 1.90451 A32 2.35148 0.00009 0.00000 0.00106 0.00117 2.35265 A33 2.02939 -0.00034 0.00000 -0.00352 -0.00340 2.02598 A34 1.75014 0.00016 0.00000 -0.01257 -0.01212 1.73802 A35 1.87610 -0.00001 0.00000 0.01467 0.01392 1.89001 A36 1.54792 -0.00010 0.00000 0.00864 0.00889 1.55680 A37 1.86729 -0.00017 0.00000 -0.00052 -0.00057 1.86672 A38 2.10224 0.00006 0.00000 -0.00206 -0.00200 2.10024 A39 2.20096 0.00010 0.00000 -0.00370 -0.00377 2.19719 A40 1.87894 0.00010 0.00000 -0.01366 -0.01451 1.86444 A41 1.73938 -0.00002 0.00000 0.02552 0.02602 1.76540 A42 1.54726 0.00002 0.00000 -0.01163 -0.01153 1.53572 A43 1.86825 -0.00012 0.00000 -0.00354 -0.00353 1.86473 A44 2.20329 -0.00009 0.00000 -0.00429 -0.00437 2.19892 A45 2.10279 0.00017 0.00000 0.00978 0.00986 2.11265 A46 1.90195 0.00023 0.00000 0.00451 0.00418 1.90613 A47 2.35213 0.00000 0.00000 0.00107 0.00123 2.35336 A48 2.02903 -0.00024 0.00000 -0.00552 -0.00536 2.02367 A49 1.88486 -0.00019 0.00000 -0.00255 -0.00259 1.88227 D1 0.54733 0.00000 0.00000 0.07448 0.07430 0.62163 D2 -2.97930 0.00003 0.00000 0.04145 0.04127 -2.93803 D3 -1.20767 0.00008 0.00000 0.05808 0.05825 -1.14943 D4 2.70799 -0.00008 0.00000 0.06906 0.06882 2.77681 D5 -0.81864 -0.00005 0.00000 0.03603 0.03579 -0.78285 D6 0.95299 0.00000 0.00000 0.05266 0.05276 1.00575 D7 -1.55939 -0.00006 0.00000 0.07092 0.07089 -1.48850 D8 1.19716 -0.00003 0.00000 0.03789 0.03786 1.23502 D9 2.96879 0.00002 0.00000 0.05452 0.05483 3.02362 D10 0.02023 -0.00010 0.00000 -0.10281 -0.10272 -0.08249 D11 2.18217 -0.00005 0.00000 -0.11425 -0.11430 2.06787 D12 -2.06934 -0.00008 0.00000 -0.11859 -0.11842 -2.18776 D13 -2.14072 -0.00005 0.00000 -0.10455 -0.10443 -2.24515 D14 0.02122 0.00000 0.00000 -0.11599 -0.11601 -0.09479 D15 2.05289 -0.00002 0.00000 -0.12033 -0.12013 1.93277 D16 2.11210 -0.00008 0.00000 -0.10738 -0.10749 2.00461 D17 -2.00914 -0.00003 0.00000 -0.11882 -0.11907 -2.12821 D18 0.02253 -0.00006 0.00000 -0.12317 -0.12318 -0.10066 D19 -0.58488 -0.00007 0.00000 -0.02242 -0.02234 -0.60722 D20 2.72624 -0.00001 0.00000 -0.02981 -0.02959 2.69664 D21 2.95679 -0.00010 0.00000 0.00719 0.00685 2.96364 D22 -0.01529 -0.00004 0.00000 -0.00020 -0.00040 -0.01569 D23 1.15171 -0.00009 0.00000 -0.00659 -0.00696 1.14475 D24 -1.82036 -0.00002 0.00000 -0.01399 -0.01421 -1.83457 D25 3.04247 -0.00011 0.00000 0.04898 0.04856 3.09103 D26 1.09432 0.00001 0.00000 0.05002 0.04984 1.14416 D27 -1.13354 -0.00006 0.00000 0.04756 0.04724 -1.08630 D28 0.92960 0.00004 0.00000 0.05776 0.05778 0.98737 D29 -1.01855 0.00016 0.00000 0.05881 0.05906 -0.95950 D30 3.03677 0.00009 0.00000 0.05634 0.05646 3.09322 D31 -1.19421 -0.00001 0.00000 0.06399 0.06381 -1.13040 D32 3.14083 0.00012 0.00000 0.06504 0.06508 -3.07727 D33 0.91297 0.00005 0.00000 0.06257 0.06248 0.97545 D34 0.00285 0.00001 0.00000 0.00109 0.00103 0.00387 D35 -2.97199 0.00007 0.00000 0.00783 0.00793 -2.96405 D36 2.97556 -0.00004 0.00000 0.00850 0.00830 2.98386 D37 0.00073 0.00001 0.00000 0.01524 0.01521 0.01594 D38 0.59120 0.00002 0.00000 -0.03181 -0.03194 0.55926 D39 -2.95112 -0.00003 0.00000 -0.01662 -0.01640 -2.96752 D40 -1.14806 0.00008 0.00000 -0.00878 -0.00833 -1.15638 D41 -2.71787 -0.00002 0.00000 -0.03853 -0.03882 -2.75670 D42 0.02299 -0.00008 0.00000 -0.02334 -0.02328 -0.00030 D43 1.82605 0.00003 0.00000 -0.01550 -0.01521 1.81084 D44 -0.57756 -0.00011 0.00000 0.08326 0.08347 -0.49409 D45 -2.73823 -0.00009 0.00000 0.09358 0.09391 -2.64432 D46 1.52821 -0.00006 0.00000 0.09829 0.09841 1.62662 D47 2.95049 -0.00002 0.00000 0.06547 0.06555 3.01604 D48 0.78982 0.00000 0.00000 0.07579 0.07599 0.86581 D49 -1.22693 0.00004 0.00000 0.08050 0.08048 -1.14644 D50 1.18102 0.00002 0.00000 0.06130 0.06104 1.24206 D51 -0.97965 0.00004 0.00000 0.07162 0.07148 -0.90817 D52 -2.99640 0.00007 0.00000 0.07633 0.07598 -2.92042 D53 0.98967 0.00014 0.00000 0.06077 0.06053 1.05020 D54 -0.95601 0.00025 0.00000 0.05842 0.05847 -0.89755 D55 -3.06279 0.00007 0.00000 0.04873 0.04870 -3.01409 D56 -1.11919 0.00000 0.00000 0.04691 0.04699 -1.07220 D57 -3.06487 0.00011 0.00000 0.04456 0.04492 -3.01995 D58 1.11153 -0.00006 0.00000 0.03487 0.03516 1.14669 D59 3.11357 0.00002 0.00000 0.06224 0.06215 -3.10746 D60 1.16789 0.00013 0.00000 0.05989 0.06009 1.22797 D61 -0.93889 -0.00004 0.00000 0.05020 0.05032 -0.88857 D62 -1.94975 -0.00001 0.00000 0.01014 0.01075 -1.93900 D63 0.00523 0.00000 0.00000 0.02095 0.02090 0.02612 D64 2.68295 0.00000 0.00000 0.00799 0.00801 2.69096 D65 1.20346 -0.00003 0.00000 0.00911 0.00959 1.21305 D66 -3.12475 -0.00003 0.00000 0.01991 0.01974 -3.10501 D67 -0.44702 -0.00003 0.00000 0.00696 0.00685 -0.44017 D68 -0.01400 0.00003 0.00000 -0.00007 0.00008 -0.01392 D69 3.11839 0.00005 0.00000 0.00078 0.00102 3.11941 D70 0.01572 0.00012 0.00000 -0.06196 -0.06193 -0.04620 D71 1.87213 0.00008 0.00000 -0.04032 -0.04011 1.83202 D72 -1.75914 0.00005 0.00000 -0.03334 -0.03308 -1.79222 D73 -1.85122 0.00001 0.00000 -0.05366 -0.05377 -1.90500 D74 0.00518 -0.00002 0.00000 -0.03202 -0.03195 -0.02677 D75 2.65709 -0.00005 0.00000 -0.02504 -0.02492 2.63217 D76 1.78805 0.00003 0.00000 -0.04040 -0.04065 1.74741 D77 -2.63873 0.00000 0.00000 -0.01876 -0.01883 -2.65756 D78 0.01319 -0.00003 0.00000 -0.01178 -0.01180 0.00139 D79 1.94010 0.00011 0.00000 0.02734 0.02673 1.96683 D80 -1.21505 0.00011 0.00000 0.03288 0.03234 -1.18272 D81 -0.01397 0.00004 0.00000 0.03313 0.03327 0.01930 D82 3.11406 0.00004 0.00000 0.03868 0.03888 -3.13025 D83 -2.69975 0.00015 0.00000 0.03108 0.03120 -2.66856 D84 0.42828 0.00015 0.00000 0.03663 0.03680 0.46508 D85 0.01723 -0.00004 0.00000 -0.01990 -0.02009 -0.00286 D86 -3.11363 -0.00004 0.00000 -0.02433 -0.02455 -3.13818 Item Value Threshold Converged? Maximum Force 0.001334 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.209978 0.001800 NO RMS Displacement 0.050536 0.001200 NO Predicted change in Energy=-9.721505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.058011 -0.672997 0.409680 2 6 0 -0.263411 -1.182567 0.872614 3 6 0 -1.428377 -0.770351 0.210888 4 6 0 -1.475794 0.533597 -0.289798 5 6 0 -0.366940 1.346112 -0.108856 6 6 0 1.007057 0.768908 -0.082432 7 1 0 1.823030 -0.767519 1.225432 8 1 0 -0.261917 -2.138914 1.421106 9 1 0 -2.333128 -1.395993 0.220941 10 1 0 -2.423117 0.950755 -0.664702 11 1 0 -0.426107 2.422527 -0.340809 12 1 0 1.674073 1.409540 0.555177 13 1 0 1.423225 0.822396 -1.126888 14 1 0 1.399402 -1.344458 -0.427230 15 6 0 -1.767144 -0.235910 3.050913 16 6 0 -0.416857 0.150270 2.549702 17 6 0 -0.521513 1.466314 2.060105 18 6 0 -1.944516 1.876499 2.225286 19 8 0 -2.662629 0.825868 2.827524 20 1 0 0.481287 -0.305949 2.974854 21 1 0 0.279787 2.208496 2.037617 22 8 0 -2.585198 2.882539 1.968390 23 8 0 -2.232060 -1.224336 3.594335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490009 0.000000 3 C 2.496221 1.401766 0.000000 4 C 2.892284 2.401311 1.397574 0.000000 5 C 2.525108 2.714447 2.389205 1.386534 0.000000 6 C 1.524421 2.516835 2.895979 2.502583 1.490548 7 H 1.122337 2.156382 3.406017 3.856302 3.323211 8 H 2.216778 1.102472 2.167538 3.397499 3.807522 9 H 3.472487 2.180356 1.100047 2.172370 3.390250 10 H 3.988623 3.402753 2.172181 1.100906 2.166364 11 H 3.513987 3.807305 3.391663 2.161597 1.102711 12 H 2.176617 3.251712 3.807316 3.376822 2.147254 13 H 2.174999 3.295850 3.529606 3.031244 2.124938 14 H 1.125977 2.116778 2.955186 3.436965 3.234269 15 C 3.892128 2.811113 2.909662 3.440548 3.800987 16 C 2.726298 2.147703 2.709385 3.054677 2.915556 17 C 3.129768 2.914331 3.040506 2.702343 2.177782 18 C 4.337226 3.743491 3.366009 2.889418 2.866754 19 O 4.683559 3.689408 3.304251 3.348387 3.763398 20 H 2.654704 2.396340 3.391459 3.897814 3.599731 21 H 3.399825 3.626514 3.889510 3.362173 2.401938 22 O 5.323945 4.807963 4.215525 3.442052 3.405323 23 O 4.612003 3.359329 3.507097 4.329983 4.878473 6 7 8 9 10 6 C 0.000000 7 H 2.176449 0.000000 8 H 3.510890 2.503201 0.000000 9 H 3.991950 4.321762 2.506440 0.000000 10 H 3.483992 4.955283 4.308994 2.509917 0.000000 11 H 2.203446 4.205725 4.892652 4.305041 2.501812 12 H 1.123328 2.282765 4.133935 4.903100 4.299483 13 H 1.125586 2.867243 4.254566 4.565970 3.876137 14 H 2.176955 1.801003 2.609116 3.788741 4.464979 15 C 4.303917 4.062553 2.922910 3.110445 3.955284 16 C 3.055876 2.759188 2.556971 3.389123 3.872758 17 C 2.722750 3.344184 3.670610 3.854513 3.362510 18 C 3.906931 4.710090 4.427346 3.857152 3.072148 19 O 4.683768 5.022621 4.065878 3.440859 3.502657 20 H 3.283100 2.252509 2.515203 4.085726 4.822990 21 H 2.663821 3.449334 4.424195 4.808323 4.023696 22 O 4.645170 5.771255 5.559869 4.628494 3.269746 23 O 5.289945 4.718489 3.072595 3.379271 4.786118 11 12 13 14 15 11 H 0.000000 12 H 2.497938 0.000000 13 H 2.568729 1.799168 0.000000 14 H 4.186899 2.936847 2.277135 0.000000 15 C 4.513252 4.558309 5.362134 4.832532 0.000000 16 C 3.676723 3.152123 4.165930 3.794091 1.491182 17 C 2.586085 2.662448 3.788609 4.216300 2.330421 18 C 3.031264 4.012668 4.867226 5.347166 2.274949 19 O 4.194005 4.930641 5.686087 5.639488 1.406830 20 H 4.388800 3.196948 4.357143 3.673637 2.250807 21 H 2.490182 2.186319 3.639067 4.466820 3.345417 22 O 3.194634 4.723165 5.467393 6.283592 3.400852 23 O 5.660957 5.606395 6.311907 5.419864 1.220017 16 17 18 19 20 16 C 0.000000 17 C 1.408059 0.000000 18 C 2.327843 1.490126 0.000000 19 O 2.361591 2.362939 1.407907 0.000000 20 H 1.093413 2.232328 3.348052 3.344686 0.000000 21 H 2.232451 1.092438 2.256760 3.345657 2.690994 22 O 3.536230 2.504576 1.220076 2.230247 4.536822 23 O 2.505147 3.538281 3.401787 2.230858 2.930775 21 22 23 21 H 0.000000 22 O 2.944022 0.000000 23 O 4.529578 4.431121 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.399611 -0.816767 -0.468472 2 6 0 -1.269435 -1.349773 0.343152 3 6 0 -0.830563 -0.631606 1.464123 4 6 0 -0.870852 0.764335 1.409909 5 6 0 -1.346772 1.362070 0.252891 6 6 0 -2.402793 0.704392 -0.568092 7 1 0 -2.388503 -1.263302 -1.498096 8 1 0 -1.091902 -2.436700 0.292988 9 1 0 -0.325841 -1.141949 2.297734 10 1 0 -0.384474 1.365130 2.193794 11 1 0 -1.241191 2.450199 0.108674 12 1 0 -2.293179 1.012887 -1.642653 13 1 0 -3.400085 1.099303 -0.226922 14 1 0 -3.353068 -1.163962 0.019585 15 6 0 1.472412 -1.139242 -0.240208 16 6 0 0.270117 -0.709219 -1.010397 17 6 0 0.279728 0.698603 -1.034371 18 6 0 1.466963 1.135690 -0.247032 19 8 0 2.161491 0.000584 0.212714 20 1 0 -0.155641 -1.360493 -1.778591 21 1 0 -0.137453 1.330086 -1.822159 22 8 0 1.944439 2.215115 0.061911 23 8 0 1.963592 -2.215961 0.056203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2594671 0.8555551 0.6501355 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 468.5106347438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.014623 0.000395 -0.004145 Ang= 1.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.511583567820E-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 -0.000490888 0.001475459 -0.000027062 2 6 -0.007775661 0.001939687 -0.004580343 3 6 0.006100661 -0.002113018 0.003270855 4 6 -0.003630540 -0.004561952 0.000164226 5 6 0.005200111 0.004417419 0.001045248 6 6 0.000818694 -0.001019002 0.000282087 7 1 -0.000379085 -0.000242676 0.000148641 8 1 0.000557036 0.000508042 0.000337313 9 1 0.000076871 -0.000015524 0.000564968 10 1 -0.000017894 -0.000317446 -0.000509379 11 1 -0.000544780 0.000216358 0.000554112 12 1 0.000327825 -0.000025321 -0.000420451 13 1 -0.000368042 -0.000622699 -0.000097817 14 1 0.000230006 0.000549384 -0.000335268 15 6 0.001249301 -0.000697393 -0.000635125 16 6 -0.000667014 -0.001169048 0.001817060 17 6 -0.001148393 -0.000531950 -0.000978067 18 6 0.001497369 0.001488242 -0.000462776 19 8 -0.000031347 0.000141177 -0.000235650 20 1 -0.000017109 -0.000099260 -0.000098192 21 1 -0.000693623 0.000685170 -0.000035858 22 8 -0.000273539 0.001634946 -0.000368746 23 8 -0.000019960 -0.001640595 0.000600223 ------------------------------------------------------------------- Cartesian Forces: Max 0.007775661 RMS 0.001898753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007273616 RMS 0.000901776 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 19 20 23 24 25 26 27 28 32 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 --- -0.06556 0.00024 0.00136 0.00622 0.00881 Eigenvalues --- 0.01058 0.01159 0.01462 0.01757 0.02245 Eigenvalues --- 0.02495 0.03104 0.03338 0.03519 0.03661 Eigenvalues --- 0.03781 0.03883 0.03955 0.04012 0.04335 Eigenvalues --- 0.04437 0.04552 0.04780 0.05392 0.05569 Eigenvalues --- 0.06314 0.06666 0.06911 0.07074 0.07663 Eigenvalues --- 0.08602 0.09896 0.10016 0.10457 0.11246 Eigenvalues --- 0.12252 0.14781 0.15308 0.17466 0.23675 Eigenvalues --- 0.27972 0.29073 0.30416 0.32675 0.34568 Eigenvalues --- 0.36433 0.38639 0.39702 0.40051 0.40165 Eigenvalues --- 0.40191 0.40745 0.41123 0.41296 0.41618 Eigenvalues --- 0.44266 0.44932 0.46681 0.52330 0.54379 Eigenvalues --- 0.65206 0.96135 0.979731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R14 D75 D83 D38 1 0.55175 0.54959 0.16242 -0.14142 -0.13647 D77 D44 D20 D67 D72 1 -0.13517 0.13014 0.12432 0.12163 0.11901 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05591 -0.01742 -0.00009 -0.06556 2 R2 0.00518 0.00086 -0.00012 0.00024 3 R3 0.00387 0.00132 0.00049 0.00136 4 R4 0.00414 0.00234 -0.00029 0.00622 5 R5 0.02648 -0.09775 0.00044 0.00881 6 R6 0.00240 -0.00480 0.00031 0.01058 7 R7 -0.43181 0.55175 -0.00055 0.01159 8 R8 -0.01798 0.08684 0.00033 0.01462 9 R9 0.00222 0.00355 0.00032 0.01757 10 R10 0.12343 -0.09665 0.00021 0.02245 11 R11 0.00228 0.00181 0.00010 0.02495 12 R12 -0.06222 -0.01950 -0.00037 0.03104 13 R13 0.00242 0.00035 -0.00044 0.03338 14 R14 -0.40945 0.54959 -0.00040 0.03519 15 R15 0.00394 -0.00095 0.00004 0.03661 16 R16 0.00411 0.00377 -0.00051 0.03781 17 R17 0.00515 0.00948 0.00088 0.03883 18 R18 0.01357 -0.00731 0.00028 0.03955 19 R19 -0.00284 -0.00833 -0.00039 0.04012 20 R20 0.08633 -0.10557 0.00064 0.04335 21 R21 0.00173 -0.00856 -0.00072 0.04437 22 R22 -0.01587 0.00658 -0.00024 0.04552 23 R23 0.00166 -0.00700 0.00032 0.04780 24 R24 -0.00471 0.03195 -0.00023 0.05392 25 R25 -0.00283 0.00345 -0.00027 0.05569 26 A1 0.04747 0.02511 0.00022 0.06314 27 A2 -0.02434 -0.01171 0.00013 0.06666 28 A3 -0.00326 -0.00817 -0.00045 0.06911 29 A4 -0.01169 0.01077 0.00008 0.07074 30 A5 -0.01440 -0.02076 -0.00031 0.07663 31 A6 0.00389 0.00271 -0.00063 0.08602 32 A7 0.01192 0.02218 0.00016 0.09896 33 A8 -0.02819 -0.00468 -0.00014 0.10016 34 A9 -0.01303 -0.05883 0.00025 0.10457 35 A10 0.02897 0.03576 -0.00011 0.11246 36 A11 -0.02777 -0.02709 -0.00024 0.12252 37 A12 0.01030 -0.04214 -0.00090 0.14781 38 A13 -0.04716 0.01990 -0.00050 0.15308 39 A14 0.02503 0.01524 -0.00021 0.17466 40 A15 0.02050 -0.03674 0.00198 0.23675 41 A16 0.03832 0.01389 0.00233 0.27972 42 A17 -0.01803 -0.02919 -0.00049 0.29073 43 A18 -0.02179 0.01893 -0.00153 0.30416 44 A19 0.00158 0.03614 -0.00347 0.32675 45 A20 -0.02289 0.02475 -0.00243 0.34568 46 A21 -0.00474 -0.03803 0.00130 0.36433 47 A22 0.03260 -0.01113 0.00430 0.38639 48 A23 -0.02791 -0.06259 -0.00172 0.39702 49 A24 0.00276 -0.03369 -0.00024 0.40051 50 A25 -0.03676 0.00825 -0.00029 0.40165 51 A26 0.00579 0.02173 0.00005 0.40191 52 A27 0.01727 -0.02746 -0.00034 0.40745 53 A28 0.02019 0.00942 0.00008 0.41123 54 A29 0.00272 -0.01461 -0.00012 0.41296 55 A30 -0.00742 0.00133 -0.00041 0.41618 56 A31 0.01202 0.00103 0.00216 0.44266 57 A32 0.00021 0.00851 0.00213 0.44932 58 A33 -0.01239 -0.00960 -0.00683 0.46681 59 A34 0.07707 -0.03410 0.00199 0.52330 60 A35 0.00792 -0.02645 0.00216 0.54379 61 A36 -0.07902 -0.08447 -0.00034 0.65206 62 A37 -0.03986 0.01427 0.00114 0.96135 63 A38 0.00071 0.01252 0.00215 0.97973 64 A39 0.04331 0.04972 0.000001000.00000 65 A40 0.04556 -0.01330 0.000001000.00000 66 A41 -0.08869 -0.02030 0.000001000.00000 67 A42 0.03104 -0.10362 0.000001000.00000 68 A43 0.01933 0.01841 0.000001000.00000 69 A44 -0.03200 0.05055 0.000001000.00000 70 A45 0.01420 0.00106 0.000001000.00000 71 A46 -0.00939 -0.01149 0.000001000.00000 72 A47 0.01089 0.00014 0.000001000.00000 73 A48 -0.00138 0.01151 0.000001000.00000 74 A49 0.01529 -0.02141 0.000001000.00000 75 D1 -0.01382 -0.10436 0.000001000.00000 76 D2 0.02491 0.03799 0.000001000.00000 77 D3 0.02377 -0.04258 0.000001000.00000 78 D4 -0.01296 -0.08079 0.000001000.00000 79 D5 0.02577 0.06156 0.000001000.00000 80 D6 0.02464 -0.01901 0.000001000.00000 81 D7 -0.02289 -0.08830 0.000001000.00000 82 D8 0.01584 0.05405 0.000001000.00000 83 D9 0.01470 -0.02651 0.000001000.00000 84 D10 -0.00684 -0.01354 0.000001000.00000 85 D11 -0.00236 0.02116 0.000001000.00000 86 D12 0.00186 0.01943 0.000001000.00000 87 D13 -0.00039 -0.02449 0.000001000.00000 88 D14 0.00408 0.01022 0.000001000.00000 89 D15 0.00830 0.00848 0.000001000.00000 90 D16 0.00994 -0.02197 0.000001000.00000 91 D17 0.01442 0.01273 0.000001000.00000 92 D18 0.01864 0.01100 0.000001000.00000 93 D19 0.09765 0.10977 0.000001000.00000 94 D20 0.10724 0.12432 0.000001000.00000 95 D21 0.07173 -0.02659 0.000001000.00000 96 D22 0.08131 -0.01204 0.000001000.00000 97 D23 0.06867 0.02997 0.000001000.00000 98 D24 0.07825 0.04452 0.000001000.00000 99 D25 -0.12523 0.00694 0.000001000.00000 100 D26 -0.11644 0.01391 0.000001000.00000 101 D27 -0.13290 0.00095 0.000001000.00000 102 D28 -0.12966 0.00121 0.000001000.00000 103 D29 -0.12087 0.00818 0.000001000.00000 104 D30 -0.13734 -0.00479 0.000001000.00000 105 D31 -0.15519 -0.01887 0.000001000.00000 106 D32 -0.14640 -0.01190 0.000001000.00000 107 D33 -0.16287 -0.02486 0.000001000.00000 108 D34 -0.09225 0.01634 0.000001000.00000 109 D35 -0.08049 -0.00904 0.000001000.00000 110 D36 -0.10132 0.00684 0.000001000.00000 111 D37 -0.08956 -0.01854 0.000001000.00000 112 D38 0.06622 -0.13647 0.000001000.00000 113 D39 0.10725 0.01128 0.000001000.00000 114 D40 0.10180 -0.04606 0.000001000.00000 115 D41 0.05483 -0.11596 0.000001000.00000 116 D42 0.09586 0.03178 0.000001000.00000 117 D43 0.09041 -0.02555 0.000001000.00000 118 D44 0.00594 0.13014 0.000001000.00000 119 D45 0.00933 0.08872 0.000001000.00000 120 D46 0.00604 0.09020 0.000001000.00000 121 D47 -0.02199 -0.01817 0.000001000.00000 122 D48 -0.01860 -0.05960 0.000001000.00000 123 D49 -0.02189 -0.05812 0.000001000.00000 124 D50 -0.01658 0.05292 0.000001000.00000 125 D51 -0.01319 0.01149 0.000001000.00000 126 D52 -0.01648 0.01297 0.000001000.00000 127 D53 -0.11050 0.01372 0.000001000.00000 128 D54 -0.11103 0.00615 0.000001000.00000 129 D55 -0.12508 0.02834 0.000001000.00000 130 D56 -0.10674 -0.00696 0.000001000.00000 131 D57 -0.10728 -0.01454 0.000001000.00000 132 D58 -0.12132 0.00766 0.000001000.00000 133 D59 -0.13477 0.02256 0.000001000.00000 134 D60 -0.13530 0.01498 0.000001000.00000 135 D61 -0.14934 0.03718 0.000001000.00000 136 D62 0.07562 -0.00257 0.000001000.00000 137 D63 0.10277 -0.04065 0.000001000.00000 138 D64 0.12230 0.11478 0.000001000.00000 139 D65 0.09609 0.00428 0.000001000.00000 140 D66 0.12323 -0.03380 0.000001000.00000 141 D67 0.14277 0.12163 0.000001000.00000 142 D68 -0.09192 0.04797 0.000001000.00000 143 D69 -0.10804 0.04267 0.000001000.00000 144 D70 0.07465 -0.00528 0.000001000.00000 145 D71 0.00183 -0.02598 0.000001000.00000 146 D72 0.01187 0.11901 0.000001000.00000 147 D73 0.00143 0.03813 0.000001000.00000 148 D74 -0.07139 0.01742 0.000001000.00000 149 D75 -0.06135 0.16242 0.000001000.00000 150 D76 -0.00243 -0.11447 0.000001000.00000 151 D77 -0.07525 -0.13517 0.000001000.00000 152 D78 -0.06521 0.00982 0.000001000.00000 153 D79 0.03875 -0.00555 0.000001000.00000 154 D80 0.05984 0.02120 0.000001000.00000 155 D81 0.01818 0.01112 0.000001000.00000 156 D82 0.03928 0.03787 0.000001000.00000 157 D83 0.02434 -0.14142 0.000001000.00000 158 D84 0.04543 -0.11467 0.000001000.00000 159 D85 0.04668 -0.03639 0.000001000.00000 160 D86 0.02997 -0.05745 0.000001000.00000 RFO step: Lambda0=1.285790546D-07 Lambda=-6.13055758D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02714325 RMS(Int)= 0.00039605 Iteration 2 RMS(Cart)= 0.00048672 RMS(Int)= 0.00009479 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81571 0.00048 0.00000 0.00135 0.00136 2.81707 R2 2.88074 -0.00143 0.00000 -0.00271 -0.00278 2.87796 R3 2.12091 -0.00013 0.00000 -0.00010 -0.00010 2.12081 R4 2.12779 -0.00001 0.00000 0.00040 0.00040 2.12819 R5 2.64895 -0.00727 0.00000 -0.01638 -0.01631 2.63265 R6 2.08337 -0.00027 0.00000 -0.00024 -0.00024 2.08313 R7 4.05857 0.00000 0.00000 0.02588 0.02588 4.08445 R8 2.64103 -0.00050 0.00000 -0.00063 -0.00051 2.64052 R9 2.07879 -0.00005 0.00000 0.00099 0.00099 2.07978 R10 2.62017 0.00505 0.00000 0.01205 0.01210 2.63227 R11 2.08041 0.00007 0.00000 -0.00050 -0.00050 2.07991 R12 2.81673 -0.00019 0.00000 0.00014 0.00008 2.81681 R13 2.08382 0.00012 0.00000 -0.00062 -0.00062 2.08320 R14 4.11541 -0.00055 0.00000 -0.02832 -0.02835 4.08707 R15 2.12278 -0.00006 0.00000 -0.00143 -0.00143 2.12135 R16 2.12705 -0.00007 0.00000 0.00075 0.00075 2.12780 R17 2.81792 -0.00109 0.00000 -0.00381 -0.00381 2.81411 R18 2.65852 0.00172 0.00000 0.00378 0.00385 2.66237 R19 2.30550 0.00160 0.00000 0.00101 0.00101 2.30651 R20 2.66085 0.00156 0.00000 0.00098 0.00085 2.66170 R21 2.06625 -0.00001 0.00000 -0.00095 -0.00095 2.06530 R22 2.81593 -0.00101 0.00000 -0.00149 -0.00153 2.81440 R23 2.06441 -0.00004 0.00000 0.00101 0.00101 2.06542 R24 2.66056 0.00149 0.00000 0.00186 0.00191 2.66247 R25 2.30561 0.00157 0.00000 0.00082 0.00082 2.30643 A1 1.97592 0.00121 0.00000 0.00604 0.00562 1.98154 A2 1.92824 -0.00036 0.00000 -0.00571 -0.00558 1.92266 A3 1.87117 -0.00028 0.00000 0.00291 0.00303 1.87420 A4 1.91461 -0.00035 0.00000 0.00411 0.00428 1.91889 A5 1.91160 -0.00054 0.00000 -0.00801 -0.00794 1.90367 A6 1.85808 0.00026 0.00000 0.00016 0.00011 1.85819 A7 2.08266 0.00059 0.00000 0.00780 0.00757 2.09023 A8 2.03760 -0.00028 0.00000 -0.00694 -0.00704 2.03056 A9 1.66467 -0.00032 0.00000 -0.00738 -0.00737 1.65730 A10 2.08412 -0.00033 0.00000 0.00959 0.00956 2.09368 A11 1.69789 0.00059 0.00000 -0.00760 -0.00757 1.69032 A12 1.72130 -0.00025 0.00000 -0.01008 -0.01008 1.71122 A13 2.06200 0.00095 0.00000 0.00103 0.00091 2.06291 A14 2.10826 -0.00080 0.00000 -0.00080 -0.00074 2.10753 A15 2.10135 -0.00012 0.00000 -0.00110 -0.00106 2.10028 A16 2.06333 -0.00056 0.00000 0.00076 0.00062 2.06395 A17 2.09987 0.00006 0.00000 -0.00006 0.00000 2.09987 A18 2.10662 0.00050 0.00000 -0.00005 0.00001 2.10664 A19 2.10899 -0.00124 0.00000 -0.01322 -0.01344 2.09554 A20 2.09632 0.00080 0.00000 -0.00298 -0.00291 2.09341 A21 1.67655 -0.00088 0.00000 0.00879 0.00888 1.68542 A22 2.01662 0.00048 0.00000 0.01170 0.01178 2.02840 A23 1.64000 0.00106 0.00000 0.01344 0.01346 1.65346 A24 1.72320 -0.00028 0.00000 -0.01051 -0.01054 1.71266 A25 1.98539 -0.00095 0.00000 -0.00233 -0.00284 1.98255 A26 1.91383 0.00053 0.00000 0.00401 0.00420 1.91803 A27 1.90937 -0.00023 0.00000 -0.00523 -0.00517 1.90420 A28 1.91407 0.00015 0.00000 0.00593 0.00607 1.92014 A29 1.88176 0.00065 0.00000 -0.00501 -0.00488 1.87687 A30 1.85464 -0.00010 0.00000 0.00277 0.00272 1.85736 A31 1.90451 -0.00102 0.00000 -0.00172 -0.00178 1.90273 A32 2.35265 -0.00028 0.00000 -0.00055 -0.00052 2.35213 A33 2.02598 0.00130 0.00000 0.00227 0.00231 2.02829 A34 1.73802 -0.00084 0.00000 0.00095 0.00106 1.73908 A35 1.89001 -0.00004 0.00000 -0.00947 -0.00963 1.88038 A36 1.55680 0.00046 0.00000 -0.00781 -0.00775 1.54905 A37 1.86672 0.00057 0.00000 0.00094 0.00086 1.86758 A38 2.10024 -0.00011 0.00000 0.00423 0.00422 2.10446 A39 2.19719 -0.00032 0.00000 0.00375 0.00367 2.20087 A40 1.86444 -0.00052 0.00000 0.01071 0.01051 1.87495 A41 1.76540 0.00036 0.00000 -0.01294 -0.01281 1.75259 A42 1.53572 -0.00004 0.00000 0.00974 0.00971 1.54544 A43 1.86473 0.00056 0.00000 0.00257 0.00256 1.86729 A44 2.19892 0.00041 0.00000 0.00312 0.00302 2.20194 A45 2.11265 -0.00091 0.00000 -0.01066 -0.01061 2.10204 A46 1.90613 -0.00099 0.00000 -0.00324 -0.00336 1.90277 A47 2.35336 -0.00021 0.00000 -0.00130 -0.00125 2.35211 A48 2.02367 0.00120 0.00000 0.00453 0.00459 2.02826 A49 1.88227 0.00089 0.00000 0.00211 0.00209 1.88436 D1 0.62163 0.00047 0.00000 -0.04047 -0.04053 0.58110 D2 -2.93803 0.00036 0.00000 -0.01198 -0.01210 -2.95013 D3 -1.14943 -0.00016 0.00000 -0.02887 -0.02885 -1.17827 D4 2.77681 0.00062 0.00000 -0.03501 -0.03506 2.74175 D5 -0.78285 0.00051 0.00000 -0.00652 -0.00664 -0.78949 D6 1.00575 -0.00001 0.00000 -0.02341 -0.02338 0.98237 D7 -1.48850 0.00058 0.00000 -0.03616 -0.03616 -1.52466 D8 1.23502 0.00047 0.00000 -0.00768 -0.00773 1.22729 D9 3.02362 -0.00005 0.00000 -0.02456 -0.02447 2.99915 D10 -0.08249 0.00043 0.00000 0.05711 0.05716 -0.02533 D11 2.06787 0.00035 0.00000 0.06623 0.06626 2.13413 D12 -2.18776 0.00040 0.00000 0.06886 0.06895 -2.11882 D13 -2.24515 0.00030 0.00000 0.05710 0.05712 -2.18803 D14 -0.09479 0.00022 0.00000 0.06623 0.06622 -0.02857 D15 1.93277 0.00027 0.00000 0.06885 0.06891 2.00168 D16 2.00461 0.00050 0.00000 0.05917 0.05913 2.06374 D17 -2.12821 0.00041 0.00000 0.06829 0.06822 -2.05999 D18 -0.10066 0.00046 0.00000 0.07092 0.07091 -0.02974 D19 -0.60722 0.00024 0.00000 0.01596 0.01597 -0.59125 D20 2.69664 0.00007 0.00000 0.02209 0.02216 2.71880 D21 2.96364 0.00033 0.00000 -0.00932 -0.00950 2.95413 D22 -0.01569 0.00016 0.00000 -0.00318 -0.00331 -0.01900 D23 1.14475 0.00035 0.00000 0.00461 0.00452 1.14927 D24 -1.83457 0.00018 0.00000 0.01075 0.01071 -1.82386 D25 3.09103 0.00023 0.00000 -0.02622 -0.02634 3.06469 D26 1.14416 -0.00003 0.00000 -0.02470 -0.02474 1.11942 D27 -1.08630 0.00014 0.00000 -0.02330 -0.02341 -1.10971 D28 0.98737 -0.00042 0.00000 -0.03130 -0.03128 0.95610 D29 -0.95950 -0.00068 0.00000 -0.02978 -0.02968 -0.98917 D30 3.09322 -0.00051 0.00000 -0.02838 -0.02834 3.06488 D31 -1.13040 -0.00017 0.00000 -0.03690 -0.03695 -1.16735 D32 -3.07727 -0.00043 0.00000 -0.03537 -0.03535 -3.11262 D33 0.97545 -0.00027 0.00000 -0.03398 -0.03401 0.94144 D34 0.00387 -0.00024 0.00000 -0.00735 -0.00740 -0.00353 D35 -2.96405 -0.00035 0.00000 -0.01153 -0.01150 -2.97555 D36 2.98386 -0.00013 0.00000 -0.01344 -0.01353 2.97033 D37 0.01594 -0.00024 0.00000 -0.01761 -0.01763 -0.00169 D38 0.55926 0.00014 0.00000 0.02413 0.02409 0.58336 D39 -2.96752 0.00035 0.00000 0.01309 0.01322 -2.95430 D40 -1.15638 -0.00032 0.00000 0.00539 0.00554 -1.15085 D41 -2.75670 0.00021 0.00000 0.02833 0.02821 -2.72848 D42 -0.00030 0.00041 0.00000 0.01729 0.01734 0.01704 D43 1.81084 -0.00026 0.00000 0.00959 0.00966 1.82050 D44 -0.49409 0.00049 0.00000 -0.04843 -0.04830 -0.54239 D45 -2.64432 0.00037 0.00000 -0.05650 -0.05638 -2.70070 D46 1.62662 0.00005 0.00000 -0.06015 -0.06009 1.56652 D47 3.01604 0.00021 0.00000 -0.03509 -0.03499 2.98105 D48 0.86581 0.00009 0.00000 -0.04316 -0.04307 0.82274 D49 -1.14644 -0.00023 0.00000 -0.04681 -0.04678 -1.19322 D50 1.24206 -0.00010 0.00000 -0.03204 -0.03209 1.20997 D51 -0.90817 -0.00022 0.00000 -0.04011 -0.04017 -0.94834 D52 -2.92042 -0.00054 0.00000 -0.04376 -0.04388 -2.96430 D53 1.05020 -0.00084 0.00000 -0.03113 -0.03121 1.01900 D54 -0.89755 -0.00142 0.00000 -0.03227 -0.03224 -0.92978 D55 -3.01409 -0.00051 0.00000 -0.02240 -0.02237 -3.03646 D56 -1.07220 0.00038 0.00000 -0.02123 -0.02127 -1.09347 D57 -3.01995 -0.00021 0.00000 -0.02238 -0.02230 -3.04225 D58 1.14669 0.00070 0.00000 -0.01251 -0.01243 1.13426 D59 -3.10746 -0.00029 0.00000 -0.03436 -0.03440 3.14132 D60 1.22797 -0.00087 0.00000 -0.03551 -0.03543 1.19254 D61 -0.88857 0.00004 0.00000 -0.02563 -0.02556 -0.91413 D62 -1.93900 -0.00004 0.00000 -0.00730 -0.00716 -1.94616 D63 0.02612 -0.00024 0.00000 -0.01697 -0.01697 0.00916 D64 2.69096 -0.00006 0.00000 0.00041 0.00043 2.69140 D65 1.21305 0.00004 0.00000 -0.00812 -0.00801 1.20503 D66 -3.10501 -0.00017 0.00000 -0.01778 -0.01782 -3.12284 D67 -0.44017 0.00002 0.00000 -0.00040 -0.00042 -0.44059 D68 -0.01392 0.00013 0.00000 0.00363 0.00366 -0.01026 D69 3.11941 0.00006 0.00000 0.00426 0.00433 3.12374 D70 -0.04620 -0.00093 0.00000 0.02896 0.02898 -0.01722 D71 1.83202 -0.00051 0.00000 0.01992 0.01999 1.85201 D72 -1.79222 -0.00065 0.00000 0.00636 0.00642 -1.78580 D73 -1.90500 -0.00021 0.00000 0.03142 0.03140 -1.87359 D74 -0.02677 0.00021 0.00000 0.02237 0.02241 -0.00436 D75 2.63217 0.00008 0.00000 0.00882 0.00884 2.64102 D76 1.74741 -0.00050 0.00000 0.01269 0.01263 1.76004 D77 -2.65756 -0.00009 0.00000 0.00365 0.00365 -2.65391 D78 0.00139 -0.00022 0.00000 -0.00990 -0.00992 -0.00853 D79 1.96683 -0.00041 0.00000 -0.01376 -0.01390 1.95293 D80 -1.18272 -0.00021 0.00000 -0.01683 -0.01697 -1.19968 D81 0.01930 -0.00017 0.00000 -0.02113 -0.02108 -0.00178 D82 -3.13025 0.00003 0.00000 -0.02420 -0.02414 3.12880 D83 -2.66856 -0.00046 0.00000 -0.01275 -0.01272 -2.68128 D84 0.46508 -0.00026 0.00000 -0.01582 -0.01578 0.44930 D85 -0.00286 0.00002 0.00000 0.01044 0.01039 0.00753 D86 -3.13818 -0.00013 0.00000 0.01289 0.01284 -3.12535 Item Value Threshold Converged? Maximum Force 0.007274 0.000450 NO RMS Force 0.000902 0.000300 NO Maximum Displacement 0.114749 0.001800 NO RMS Displacement 0.027129 0.001200 NO Predicted change in Energy=-3.346373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.064869 -0.657589 0.417573 2 6 0 -0.254090 -1.190006 0.863829 3 6 0 -1.418624 -0.784931 0.215287 4 6 0 -1.479762 0.521240 -0.277301 5 6 0 -0.375322 1.349081 -0.089792 6 6 0 0.999608 0.773461 -0.099357 7 1 0 1.813143 -0.729863 1.250869 8 1 0 -0.235023 -2.143625 1.416472 9 1 0 -2.320447 -1.415562 0.231872 10 1 0 -2.430148 0.928964 -0.654051 11 1 0 -0.453302 2.427571 -0.304322 12 1 0 1.693548 1.426149 0.494455 13 1 0 1.370566 0.798616 -1.162183 14 1 0 1.437900 -1.329552 -0.405601 15 6 0 -1.790262 -0.234675 3.030608 16 6 0 -0.427866 0.138918 2.559528 17 6 0 -0.509291 1.455694 2.066202 18 6 0 -1.923619 1.893828 2.226759 19 8 0 -2.666095 0.845728 2.805776 20 1 0 0.458400 -0.333652 2.990419 21 1 0 0.299792 2.190390 2.052344 22 8 0 -2.538480 2.919735 1.983652 23 8 0 -2.278328 -1.225091 3.550811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490727 0.000000 3 C 2.494970 1.393137 0.000000 4 C 2.889228 2.394330 1.397305 0.000000 5 C 2.521566 2.714968 2.394902 1.392935 0.000000 6 C 1.522952 2.520852 2.894034 2.498511 1.490591 7 H 1.122282 2.152901 3.394080 3.839764 3.302841 8 H 2.212650 1.102346 2.165596 3.394075 3.806246 9 H 3.474101 2.172574 1.100571 2.171914 3.395620 10 H 3.985057 3.395471 2.171719 1.100641 2.171911 11 H 3.513430 3.806721 3.394408 2.165283 1.102381 12 H 2.177869 3.282377 3.827848 3.388859 2.151164 13 H 2.170165 3.270910 3.490648 2.997387 2.121593 14 H 1.126190 2.119849 2.973524 3.457550 3.250013 15 C 3.893403 2.822660 2.892565 3.407357 3.774551 16 C 2.729589 2.161396 2.707502 3.049633 2.913101 17 C 3.108364 2.917286 3.045188 2.703151 2.162782 18 C 4.325962 3.762304 3.387740 2.889865 2.839081 19 O 4.677988 3.705825 3.305430 3.319344 3.726301 20 H 2.663133 2.400702 3.380567 3.894266 3.607546 21 H 3.371766 3.625800 3.896186 3.373443 2.398401 22 O 5.313565 4.833468 4.255084 3.462018 3.383101 23 O 4.616948 3.364319 3.472543 4.282736 4.847864 6 7 8 9 10 6 C 0.000000 7 H 2.178287 0.000000 8 H 3.511616 2.494219 0.000000 9 H 3.990527 4.312204 2.506461 0.000000 10 H 3.477800 4.938212 4.306558 2.508724 0.000000 11 H 2.211117 4.186261 4.889234 4.306206 2.505205 12 H 1.122571 2.287980 4.160864 4.925082 4.309423 13 H 1.125984 2.890492 4.228967 4.524330 3.836745 14 H 2.169920 1.801202 2.604100 3.812998 4.486025 15 C 4.312354 4.049347 2.944196 3.083588 3.916660 16 C 3.083829 2.736693 2.560032 3.378795 3.867868 17 C 2.726145 3.291675 3.667760 3.858648 3.371485 18 C 3.900166 4.668994 4.450724 3.884470 3.080033 19 O 4.677863 4.996379 4.095914 3.443528 3.468862 20 H 3.326458 2.240167 2.496828 4.062278 4.818721 21 H 2.669690 3.385332 4.412940 4.814837 4.045781 22 O 4.632870 5.726531 5.591531 4.680926 3.306415 23 O 5.297435 4.719653 3.094221 3.324667 4.726930 11 12 13 14 15 11 H 0.000000 12 H 2.499971 0.000000 13 H 2.591508 1.800711 0.000000 14 H 4.207479 2.910214 2.259657 0.000000 15 C 4.471775 4.618154 5.351451 4.840178 0.000000 16 C 3.666091 3.228295 4.185773 3.798616 1.489164 17 C 2.562628 2.706245 3.793163 4.202257 2.329874 18 C 2.975413 4.037759 4.851399 5.349702 2.279141 19 O 4.131754 4.968459 5.660526 5.646908 1.408866 20 H 4.394414 3.294287 4.399794 3.672083 2.251198 21 H 2.485413 2.225677 3.662891 4.441484 3.347576 22 O 3.134488 4.728484 5.447574 6.290991 3.406795 23 O 5.615578 5.669761 6.294612 5.429040 1.220551 16 17 18 19 20 16 C 0.000000 17 C 1.408510 0.000000 18 C 2.329747 1.489317 0.000000 19 O 2.360061 2.360261 1.408916 0.000000 20 H 1.092912 2.234359 3.349456 3.344772 0.000000 21 H 2.235008 1.092971 2.249872 3.342493 2.697393 22 O 3.538258 2.503565 1.220508 2.234654 4.536452 23 O 2.503472 3.538385 3.406844 2.234666 2.932300 21 22 23 21 H 0.000000 22 O 2.931288 0.000000 23 O 4.534051 4.438834 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403461 -0.772715 -0.499765 2 6 0 -1.295453 -1.353750 0.310779 3 6 0 -0.840040 -0.680862 1.442438 4 6 0 -0.850498 0.716336 1.428621 5 6 0 -1.311434 1.361030 0.283118 6 6 0 -2.400556 0.749921 -0.530652 7 1 0 -2.370301 -1.176905 -1.546211 8 1 0 -1.137998 -2.440670 0.216020 9 1 0 -0.337745 -1.224982 2.256619 10 1 0 -0.357740 1.283550 2.232902 11 1 0 -1.169464 2.448234 0.168764 12 1 0 -2.335796 1.110360 -1.591810 13 1 0 -3.380360 1.128585 -0.125141 14 1 0 -3.372306 -1.129814 -0.050183 15 6 0 1.463955 -1.142184 -0.244488 16 6 0 0.274200 -0.703090 -1.025059 17 6 0 0.279670 0.705408 -1.026910 18 6 0 1.469621 1.136948 -0.242145 19 8 0 2.154904 -0.004834 0.218035 20 1 0 -0.150968 -1.346407 -1.799546 21 1 0 -0.133559 1.350922 -1.806100 22 8 0 1.954490 2.215256 0.060829 23 8 0 1.944382 -2.223563 0.054770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580181 0.8582052 0.6509787 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 468.6366703215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.008703 -0.000376 0.003690 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) = -0.514930234387E-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 -0.000157083 -0.000035662 0.000030134 2 6 0.000179691 0.000055359 -0.000124103 3 6 -0.000041551 0.000146677 -0.000119666 4 6 -0.000053481 -0.000161224 -0.000020184 5 6 -0.000006931 -0.000026280 0.000202336 6 6 0.000012548 0.000053512 0.000025752 7 1 -0.000063346 0.000005556 0.000063689 8 1 0.000082164 0.000031117 0.000030755 9 1 -0.000032744 0.000008861 0.000031537 10 1 -0.000007004 -0.000006783 -0.000042233 11 1 0.000015706 0.000003075 0.000021883 12 1 0.000041343 0.000043763 -0.000077852 13 1 -0.000061066 -0.000050700 -0.000036066 14 1 0.000055430 -0.000011314 0.000038406 15 6 0.000063598 -0.000020549 -0.000052095 16 6 -0.000061553 -0.000096429 0.000097111 17 6 0.000110682 0.000054524 -0.000105712 18 6 0.000055023 0.000007473 0.000080076 19 8 -0.000065692 0.000047697 -0.000026205 20 1 -0.000026568 -0.000026873 0.000018559 21 1 0.000018819 -0.000019201 -0.000044959 22 8 -0.000045223 0.000095833 -0.000032109 23 8 -0.000012762 -0.000098433 0.000040943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202336 RMS 0.000069621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185784 RMS 0.000035095 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 19 20 23 24 25 26 27 28 32 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06658 0.00076 0.00392 0.00725 0.00897 Eigenvalues --- 0.01064 0.01155 0.01427 0.01741 0.02247 Eigenvalues --- 0.02480 0.03083 0.03344 0.03541 0.03689 Eigenvalues --- 0.03790 0.03887 0.03956 0.04023 0.04360 Eigenvalues --- 0.04430 0.04557 0.04769 0.05384 0.05577 Eigenvalues --- 0.06300 0.06675 0.06914 0.07072 0.07666 Eigenvalues --- 0.08604 0.09899 0.10029 0.10447 0.11235 Eigenvalues --- 0.12226 0.14757 0.15302 0.17384 0.23631 Eigenvalues --- 0.27819 0.28976 0.30359 0.32748 0.34678 Eigenvalues --- 0.36442 0.38643 0.39753 0.40051 0.40165 Eigenvalues --- 0.40181 0.40752 0.41123 0.41296 0.41695 Eigenvalues --- 0.44294 0.44965 0.46946 0.52335 0.54342 Eigenvalues --- 0.65140 0.96130 0.981201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R7 D75 D77 D83 1 0.56045 0.54340 0.15542 -0.14159 -0.13548 D38 D44 D67 D20 D76 1 -0.13538 0.12959 0.12515 0.12182 -0.12009 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05654 -0.01744 -0.00006 -0.06658 2 R2 0.00548 0.00040 0.00018 0.00076 3 R3 0.00303 0.00112 0.00000 0.00392 4 R4 0.00326 0.00242 -0.00004 0.00725 5 R5 0.02711 -0.09402 -0.00004 0.00897 6 R6 0.00188 -0.00473 0.00003 0.01064 7 R7 -0.43421 0.54340 -0.00004 0.01155 8 R8 -0.01810 0.08769 0.00000 0.01427 9 R9 0.00177 0.00313 0.00002 0.01741 10 R10 0.12523 -0.09869 -0.00001 0.02247 11 R11 0.00178 0.00175 0.00004 0.02480 12 R12 -0.06240 -0.01942 0.00000 0.03083 13 R13 0.00188 0.00021 0.00002 0.03344 14 R14 -0.41370 0.56045 -0.00002 0.03541 15 R15 0.00305 -0.00125 0.00001 0.03689 16 R16 0.00325 0.00395 -0.00001 0.03790 17 R17 0.00583 0.01013 0.00001 0.03887 18 R18 0.01438 -0.00622 0.00001 0.03956 19 R19 -0.00220 -0.00860 -0.00004 0.04023 20 R20 0.08671 -0.10641 -0.00006 0.04360 21 R21 0.00133 -0.00840 -0.00002 0.04430 22 R22 -0.01546 0.00584 -0.00002 0.04557 23 R23 0.00133 -0.00724 -0.00003 0.04769 24 R24 -0.00410 0.02994 -0.00004 0.05384 25 R25 -0.00220 0.00369 0.00005 0.05577 26 A1 0.04805 0.02461 -0.00002 0.06300 27 A2 -0.02423 -0.01166 0.00001 0.06675 28 A3 -0.00379 -0.00786 0.00005 0.06914 29 A4 -0.01177 0.01294 0.00000 0.07072 30 A5 -0.01507 -0.02264 0.00003 0.07666 31 A6 0.00448 0.00249 0.00001 0.08604 32 A7 0.01025 0.02043 0.00004 0.09899 33 A8 -0.02892 -0.00691 0.00006 0.10029 34 A9 -0.01065 -0.05555 0.00002 0.10447 35 A10 0.02872 0.03531 -0.00006 0.11235 36 A11 -0.02667 -0.02645 -0.00004 0.12226 37 A12 0.01161 -0.04363 0.00005 0.14757 38 A13 -0.04822 0.01932 -0.00002 0.15302 39 A14 0.02564 0.01532 0.00000 0.17384 40 A15 0.02096 -0.03601 -0.00001 0.23631 41 A16 0.03739 0.01390 0.00004 0.27819 42 A17 -0.01762 -0.02944 0.00002 0.28976 43 A18 -0.02114 0.01976 0.00001 0.30359 44 A19 0.00059 0.03911 -0.00002 0.32748 45 A20 -0.02370 0.02486 0.00000 0.34678 46 A21 -0.00368 -0.04091 -0.00019 0.36442 47 A22 0.03293 -0.01086 0.00005 0.38643 48 A23 -0.02565 -0.06262 0.00008 0.39753 49 A24 0.00418 -0.03501 0.00000 0.40051 50 A25 -0.03807 0.00923 0.00001 0.40165 51 A26 0.00699 0.02231 -0.00003 0.40181 52 A27 0.01636 -0.02932 -0.00011 0.40752 53 A28 0.01988 0.01105 -0.00003 0.41123 54 A29 0.00356 -0.01688 -0.00001 0.41296 55 A30 -0.00694 0.00167 0.00001 0.41695 56 A31 0.01298 0.00002 0.00006 0.44294 57 A32 -0.00168 0.00859 -0.00007 0.44965 58 A33 -0.01145 -0.00865 0.00000 0.46946 59 A34 0.07942 -0.03277 0.00011 0.52335 60 A35 0.00638 -0.02589 0.00011 0.54342 61 A36 -0.07630 -0.08652 -0.00007 0.65140 62 A37 -0.03982 0.01453 0.00009 0.96130 63 A38 0.00043 0.01243 0.00014 0.98120 64 A39 0.04176 0.04718 0.000001000.00000 65 A40 0.04557 -0.01364 0.000001000.00000 66 A41 -0.08788 -0.02069 0.000001000.00000 67 A42 0.03469 -0.10181 0.000001000.00000 68 A43 0.02018 0.01779 0.000001000.00000 69 A44 -0.03433 0.05359 0.000001000.00000 70 A45 0.01317 -0.00077 0.000001000.00000 71 A46 -0.00925 -0.01008 0.000001000.00000 72 A47 0.00937 0.00057 0.000001000.00000 73 A48 0.00005 0.00973 0.000001000.00000 74 A49 0.01485 -0.02175 0.000001000.00000 75 D1 -0.01025 -0.10324 0.000001000.00000 76 D2 0.02318 0.03663 0.000001000.00000 77 D3 0.02527 -0.04311 0.000001000.00000 78 D4 -0.00914 -0.07717 0.000001000.00000 79 D5 0.02429 0.06270 0.000001000.00000 80 D6 0.02638 -0.01704 0.000001000.00000 81 D7 -0.01860 -0.08469 0.000001000.00000 82 D8 0.01483 0.05519 0.000001000.00000 83 D9 0.01692 -0.02455 0.000001000.00000 84 D10 -0.00788 -0.01569 0.000001000.00000 85 D11 -0.00412 0.02261 0.000001000.00000 86 D12 0.00088 0.02038 0.000001000.00000 87 D13 -0.00210 -0.02830 0.000001000.00000 88 D14 0.00165 0.01001 0.000001000.00000 89 D15 0.00666 0.00778 0.000001000.00000 90 D16 0.00785 -0.02556 0.000001000.00000 91 D17 0.01161 0.01274 0.000001000.00000 92 D18 0.01661 0.01051 0.000001000.00000 93 D19 0.09506 0.10910 0.000001000.00000 94 D20 0.10402 0.12182 0.000001000.00000 95 D21 0.07346 -0.02628 0.000001000.00000 96 D22 0.08242 -0.01357 0.000001000.00000 97 D23 0.06880 0.03256 0.000001000.00000 98 D24 0.07776 0.04528 0.000001000.00000 99 D25 -0.12232 0.00696 0.000001000.00000 100 D26 -0.11331 0.01249 0.000001000.00000 101 D27 -0.12994 0.00111 0.000001000.00000 102 D28 -0.12615 0.00129 0.000001000.00000 103 D29 -0.11714 0.00683 0.000001000.00000 104 D30 -0.13378 -0.00456 0.000001000.00000 105 D31 -0.15213 -0.01896 0.000001000.00000 106 D32 -0.14312 -0.01343 0.000001000.00000 107 D33 -0.15975 -0.02481 0.000001000.00000 108 D34 -0.09491 0.01662 0.000001000.00000 109 D35 -0.08395 -0.01328 0.000001000.00000 110 D36 -0.10332 0.00907 0.000001000.00000 111 D37 -0.09236 -0.02083 0.000001000.00000 112 D38 0.07316 -0.13538 0.000001000.00000 113 D39 0.10877 0.01504 0.000001000.00000 114 D40 0.10540 -0.04533 0.000001000.00000 115 D41 0.06254 -0.11034 0.000001000.00000 116 D42 0.09815 0.04009 0.000001000.00000 117 D43 0.09478 -0.02029 0.000001000.00000 118 D44 0.00312 0.12959 0.000001000.00000 119 D45 0.00643 0.08511 0.000001000.00000 120 D46 0.00227 0.08670 0.000001000.00000 121 D47 -0.01909 -0.02275 0.000001000.00000 122 D48 -0.01577 -0.06723 0.000001000.00000 123 D49 -0.01993 -0.06565 0.000001000.00000 124 D50 -0.01657 0.05133 0.000001000.00000 125 D51 -0.01325 0.00684 0.000001000.00000 126 D52 -0.01742 0.00843 0.000001000.00000 127 D53 -0.10828 0.01404 0.000001000.00000 128 D54 -0.10900 0.00743 0.000001000.00000 129 D55 -0.12233 0.03010 0.000001000.00000 130 D56 -0.10354 -0.00753 0.000001000.00000 131 D57 -0.10427 -0.01415 0.000001000.00000 132 D58 -0.11760 0.00852 0.000001000.00000 133 D59 -0.13274 0.02219 0.000001000.00000 134 D60 -0.13346 0.01558 0.000001000.00000 135 D61 -0.14679 0.03825 0.000001000.00000 136 D62 0.07761 -0.00047 0.000001000.00000 137 D63 0.10400 -0.03729 0.000001000.00000 138 D64 0.11957 0.11889 0.000001000.00000 139 D65 0.09800 0.00579 0.000001000.00000 140 D66 0.12439 -0.03103 0.000001000.00000 141 D67 0.13996 0.12515 0.000001000.00000 142 D68 -0.09125 0.04697 0.000001000.00000 143 D69 -0.10736 0.04211 0.000001000.00000 144 D70 0.07338 -0.00686 0.000001000.00000 145 D71 0.00177 -0.02835 0.000001000.00000 146 D72 0.00665 0.11392 0.000001000.00000 147 D73 -0.00199 0.03465 0.000001000.00000 148 D74 -0.07360 0.01315 0.000001000.00000 149 D75 -0.06872 0.15542 0.000001000.00000 150 D76 -0.00268 -0.12009 0.000001000.00000 151 D77 -0.07429 -0.14159 0.000001000.00000 152 D78 -0.06941 0.00068 0.000001000.00000 153 D79 0.04132 -0.00241 0.000001000.00000 154 D80 0.06255 0.02393 0.000001000.00000 155 D81 0.02046 0.01514 0.000001000.00000 156 D82 0.04169 0.04148 0.000001000.00000 157 D83 0.03232 -0.13548 0.000001000.00000 158 D84 0.05356 -0.10914 0.000001000.00000 159 D85 0.04502 -0.03866 0.000001000.00000 160 D86 0.02814 -0.05947 0.000001000.00000 RFO step: Lambda0=4.680979485D-08 Lambda=-4.00073354D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02067359 RMS(Int)= 0.00020855 Iteration 2 RMS(Cart)= 0.00027271 RMS(Int)= 0.00005392 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81707 -0.00019 0.00000 -0.00133 -0.00134 2.81573 R2 2.87796 0.00000 0.00000 0.00053 0.00052 2.87848 R3 2.12081 0.00000 0.00000 0.00041 0.00041 2.12121 R4 2.12819 0.00000 0.00000 -0.00019 -0.00019 2.12800 R5 2.63265 0.00010 0.00000 0.00194 0.00197 2.63462 R6 2.08313 -0.00001 0.00000 -0.00006 -0.00006 2.08307 R7 4.08445 -0.00002 0.00000 0.00619 0.00618 4.09062 R8 2.64052 -0.00014 0.00000 -0.00036 -0.00031 2.64021 R9 2.07978 0.00002 0.00000 0.00015 0.00015 2.07993 R10 2.63227 0.00007 0.00000 -0.00100 -0.00098 2.63128 R11 2.07991 0.00002 0.00000 0.00001 0.00001 2.07992 R12 2.81681 -0.00004 0.00000 -0.00001 -0.00001 2.81680 R13 2.08320 0.00000 0.00000 0.00006 0.00006 2.08326 R14 4.08707 -0.00005 0.00000 -0.00333 -0.00334 4.08372 R15 2.12135 0.00001 0.00000 -0.00054 -0.00054 2.12081 R16 2.12780 0.00001 0.00000 0.00043 0.00043 2.12823 R17 2.81411 -0.00001 0.00000 0.00041 0.00040 2.81451 R18 2.66237 0.00011 0.00000 -0.00102 -0.00100 2.66137 R19 2.30651 0.00010 0.00000 -0.00006 -0.00006 2.30644 R20 2.66170 0.00008 0.00000 0.00038 0.00032 2.66201 R21 2.06530 0.00000 0.00000 -0.00002 -0.00002 2.06528 R22 2.81440 0.00003 0.00000 0.00090 0.00089 2.81529 R23 2.06542 0.00000 0.00000 -0.00012 -0.00012 2.06529 R24 2.66247 0.00005 0.00000 0.00028 0.00030 2.66277 R25 2.30643 0.00011 0.00000 -0.00010 -0.00010 2.30633 A1 1.98154 0.00002 0.00000 0.00047 0.00021 1.98176 A2 1.92266 -0.00004 0.00000 -0.00202 -0.00194 1.92072 A3 1.87420 0.00000 0.00000 0.00186 0.00194 1.87615 A4 1.91889 0.00002 0.00000 -0.00012 -0.00005 1.91884 A5 1.90367 0.00000 0.00000 0.00043 0.00052 1.90418 A6 1.85819 0.00000 0.00000 -0.00063 -0.00067 1.85752 A7 2.09023 0.00002 0.00000 0.00475 0.00467 2.09490 A8 2.03056 -0.00004 0.00000 -0.00252 -0.00248 2.02808 A9 1.65730 -0.00001 0.00000 -0.00417 -0.00422 1.65308 A10 2.09368 0.00002 0.00000 0.00117 0.00118 2.09485 A11 1.69032 0.00003 0.00000 -0.00316 -0.00316 1.68716 A12 1.71122 -0.00004 0.00000 -0.00133 -0.00128 1.70994 A13 2.06291 0.00001 0.00000 0.00060 0.00054 2.06345 A14 2.10753 0.00000 0.00000 -0.00064 -0.00061 2.10692 A15 2.10028 -0.00001 0.00000 -0.00030 -0.00027 2.10001 A16 2.06395 -0.00003 0.00000 -0.00124 -0.00131 2.06264 A17 2.09987 0.00001 0.00000 0.00061 0.00064 2.10051 A18 2.10664 0.00002 0.00000 0.00107 0.00111 2.10774 A19 2.09554 0.00001 0.00000 -0.00401 -0.00410 2.09145 A20 2.09341 0.00000 0.00000 0.00099 0.00101 2.09442 A21 1.68542 0.00006 0.00000 0.00727 0.00727 1.69270 A22 2.02840 -0.00002 0.00000 0.00054 0.00059 2.02899 A23 1.65346 -0.00003 0.00000 0.00239 0.00235 1.65581 A24 1.71266 -0.00001 0.00000 -0.00348 -0.00344 1.70922 A25 1.98255 -0.00002 0.00000 -0.00048 -0.00074 1.98180 A26 1.91803 0.00004 0.00000 0.00162 0.00168 1.91972 A27 1.90420 -0.00001 0.00000 -0.00099 -0.00090 1.90330 A28 1.92014 -0.00001 0.00000 0.00170 0.00178 1.92192 A29 1.87687 0.00001 0.00000 -0.00274 -0.00267 1.87421 A30 1.85736 -0.00001 0.00000 0.00085 0.00081 1.85817 A31 1.90273 -0.00002 0.00000 0.00076 0.00072 1.90345 A32 2.35213 -0.00003 0.00000 -0.00011 -0.00010 2.35204 A33 2.02829 0.00005 0.00000 -0.00066 -0.00064 2.02765 A34 1.73908 0.00002 0.00000 0.01223 0.01231 1.75139 A35 1.88038 -0.00004 0.00000 -0.00498 -0.00515 1.87523 A36 1.54905 -0.00001 0.00000 -0.00597 -0.00589 1.54316 A37 1.86758 0.00002 0.00000 -0.00010 -0.00008 1.86750 A38 2.10446 -0.00002 0.00000 -0.00191 -0.00190 2.10257 A39 2.20087 0.00001 0.00000 0.00200 0.00198 2.20285 A40 1.87495 0.00000 0.00000 0.00467 0.00449 1.87944 A41 1.75259 0.00001 0.00000 -0.01081 -0.01070 1.74188 A42 1.54544 0.00000 0.00000 0.00386 0.00393 1.54937 A43 1.86729 0.00000 0.00000 -0.00066 -0.00065 1.86664 A44 2.20194 0.00001 0.00000 -0.00214 -0.00214 2.19980 A45 2.10204 -0.00001 0.00000 0.00353 0.00353 2.10557 A46 1.90277 -0.00001 0.00000 0.00051 0.00048 1.90325 A47 2.35211 -0.00001 0.00000 -0.00015 -0.00014 2.35197 A48 2.02826 0.00002 0.00000 -0.00032 -0.00031 2.02795 A49 1.88436 0.00001 0.00000 -0.00046 -0.00046 1.88390 D1 0.58110 -0.00002 0.00000 -0.03186 -0.03186 0.54924 D2 -2.95013 0.00000 0.00000 -0.02244 -0.02242 -2.97255 D3 -1.17827 -0.00005 0.00000 -0.02660 -0.02653 -1.20480 D4 2.74175 0.00000 0.00000 -0.03322 -0.03326 2.70848 D5 -0.78949 0.00002 0.00000 -0.02380 -0.02382 -0.81331 D6 0.98237 -0.00004 0.00000 -0.02796 -0.02793 0.95444 D7 -1.52466 -0.00002 0.00000 -0.03398 -0.03399 -1.55865 D8 1.22729 0.00000 0.00000 -0.02456 -0.02455 1.20274 D9 2.99915 -0.00005 0.00000 -0.02872 -0.02866 2.97049 D10 -0.02533 0.00003 0.00000 0.04206 0.04205 0.01672 D11 2.13413 0.00002 0.00000 0.04518 0.04514 2.17927 D12 -2.11882 0.00003 0.00000 0.04655 0.04655 -2.07227 D13 -2.18803 0.00004 0.00000 0.04445 0.04448 -2.14355 D14 -0.02857 0.00004 0.00000 0.04757 0.04757 0.01900 D15 2.00168 0.00005 0.00000 0.04894 0.04898 2.05065 D16 2.06374 0.00003 0.00000 0.04503 0.04502 2.10875 D17 -2.05999 0.00003 0.00000 0.04815 0.04810 -2.01188 D18 -0.02974 0.00004 0.00000 0.04951 0.04951 0.01977 D19 -0.59125 0.00000 0.00000 0.00677 0.00681 -0.58445 D20 2.71880 0.00001 0.00000 0.00903 0.00908 2.72788 D21 2.95413 -0.00001 0.00000 -0.00221 -0.00222 2.95191 D22 -0.01900 0.00000 0.00000 0.00006 0.00005 -0.01895 D23 1.14927 0.00001 0.00000 0.00102 0.00096 1.15023 D24 -1.82386 0.00002 0.00000 0.00328 0.00323 -1.82063 D25 3.06469 0.00002 0.00000 -0.01754 -0.01761 3.04708 D26 1.11942 0.00000 0.00000 -0.02092 -0.02095 1.09847 D27 -1.10971 0.00000 0.00000 -0.01966 -0.01972 -1.12943 D28 0.95610 0.00000 0.00000 -0.02105 -0.02105 0.93505 D29 -0.98917 -0.00002 0.00000 -0.02443 -0.02439 -1.01357 D30 3.06488 -0.00002 0.00000 -0.02317 -0.02316 3.04172 D31 -1.16735 -0.00003 0.00000 -0.02120 -0.02122 -1.18857 D32 -3.11262 -0.00005 0.00000 -0.02458 -0.02457 -3.13719 D33 0.94144 -0.00004 0.00000 -0.02332 -0.02334 0.91810 D34 -0.00353 0.00000 0.00000 0.00424 0.00424 0.00071 D35 -2.97555 -0.00001 0.00000 0.00121 0.00121 -2.97434 D36 2.97033 -0.00001 0.00000 0.00195 0.00194 2.97227 D37 -0.00169 -0.00002 0.00000 -0.00108 -0.00108 -0.00278 D38 0.58336 0.00001 0.00000 0.00871 0.00867 0.59203 D39 -2.95430 -0.00002 0.00000 0.00170 0.00169 -2.95261 D40 -1.15085 0.00001 0.00000 0.00234 0.00240 -1.14844 D41 -2.72848 0.00002 0.00000 0.01170 0.01166 -2.71683 D42 0.01704 -0.00001 0.00000 0.00469 0.00468 0.02172 D43 1.82050 0.00002 0.00000 0.00534 0.00539 1.82589 D44 -0.54239 -0.00004 0.00000 -0.03371 -0.03371 -0.57610 D45 -2.70070 -0.00006 0.00000 -0.03679 -0.03675 -2.73745 D46 1.56652 -0.00005 0.00000 -0.03717 -0.03716 1.52936 D47 2.98105 -0.00001 0.00000 -0.02710 -0.02713 2.95392 D48 0.82274 -0.00003 0.00000 -0.03018 -0.03017 0.79257 D49 -1.19322 -0.00003 0.00000 -0.03056 -0.03058 -1.22381 D50 1.20997 0.00002 0.00000 -0.02451 -0.02458 1.18539 D51 -0.94834 -0.00001 0.00000 -0.02759 -0.02762 -0.97596 D52 -2.96430 0.00000 0.00000 -0.02797 -0.02803 -2.99233 D53 1.01900 -0.00002 0.00000 -0.02508 -0.02512 0.99388 D54 -0.92978 -0.00002 0.00000 -0.02142 -0.02143 -0.95122 D55 -3.03646 -0.00002 0.00000 -0.02493 -0.02495 -3.06140 D56 -1.09347 -0.00004 0.00000 -0.02263 -0.02261 -1.11608 D57 -3.04225 -0.00003 0.00000 -0.01898 -0.01892 -3.06118 D58 1.13426 -0.00003 0.00000 -0.02248 -0.02244 1.11182 D59 3.14132 -0.00001 0.00000 -0.02310 -0.02311 3.11821 D60 1.19254 -0.00001 0.00000 -0.01944 -0.01943 1.17311 D61 -0.91413 0.00000 0.00000 -0.02295 -0.02294 -0.93707 D62 -1.94616 0.00000 0.00000 -0.00562 -0.00551 -1.95167 D63 0.00916 -0.00002 0.00000 -0.00620 -0.00622 0.00293 D64 2.69140 0.00000 0.00000 -0.00557 -0.00557 2.68582 D65 1.20503 0.00001 0.00000 -0.00384 -0.00375 1.20129 D66 -3.12284 -0.00002 0.00000 -0.00442 -0.00446 -3.12730 D67 -0.44059 0.00001 0.00000 -0.00379 -0.00381 -0.44440 D68 -0.01026 0.00001 0.00000 0.00269 0.00272 -0.00753 D69 3.12374 0.00000 0.00000 0.00128 0.00133 3.12507 D70 -0.01722 0.00004 0.00000 0.02919 0.02917 0.01195 D71 1.85201 0.00004 0.00000 0.01867 0.01869 1.87069 D72 -1.78580 0.00004 0.00000 0.02130 0.02134 -1.76446 D73 -1.87359 0.00003 0.00000 0.01749 0.01745 -1.85614 D74 -0.00436 0.00003 0.00000 0.00697 0.00696 0.00260 D75 2.64102 0.00002 0.00000 0.00960 0.00962 2.65064 D76 1.76004 0.00000 0.00000 0.01819 0.01812 1.77816 D77 -2.65391 0.00001 0.00000 0.00766 0.00763 -2.64627 D78 -0.00853 0.00000 0.00000 0.01029 0.01029 0.00176 D79 1.95293 -0.00003 0.00000 -0.00504 -0.00515 1.94778 D80 -1.19968 0.00000 0.00000 -0.00137 -0.00146 -1.20114 D81 -0.00178 -0.00002 0.00000 -0.00557 -0.00555 -0.00733 D82 3.12880 0.00000 0.00000 -0.00190 -0.00186 3.12693 D83 -2.68128 -0.00002 0.00000 -0.00618 -0.00619 -2.68746 D84 0.44930 0.00000 0.00000 -0.00251 -0.00250 0.44680 D85 0.00753 0.00001 0.00000 0.00166 0.00163 0.00916 D86 -3.12535 -0.00001 0.00000 -0.00124 -0.00129 -3.12664 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.083398 0.001800 NO RMS Displacement 0.020671 0.001200 NO Predicted change in Energy=-2.101373D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071958 -0.644245 0.426507 2 6 0 -0.244433 -1.193257 0.857617 3 6 0 -1.412863 -0.793185 0.210735 4 6 0 -1.485327 0.515466 -0.273190 5 6 0 -0.385819 1.348502 -0.083573 6 6 0 0.990823 0.777709 -0.113567 7 1 0 1.804711 -0.690041 1.275610 8 1 0 -0.217092 -2.149184 1.405840 9 1 0 -2.309814 -1.430931 0.224712 10 1 0 -2.439089 0.918286 -0.646680 11 1 0 -0.470536 2.428369 -0.288582 12 1 0 1.697002 1.443190 0.450322 13 1 0 1.334286 0.783732 -1.186108 14 1 0 1.474151 -1.321657 -0.378122 15 6 0 -1.808142 -0.230955 3.023477 16 6 0 -0.437270 0.125608 2.563249 17 6 0 -0.497678 1.444620 2.072402 18 6 0 -1.905796 1.903799 2.233110 19 8 0 -2.666557 0.863497 2.802769 20 1 0 0.438161 -0.361222 3.000335 21 1 0 0.324804 2.164204 2.059521 22 8 0 -2.504479 2.939926 1.993244 23 8 0 -2.313835 -1.217403 3.534221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490019 0.000000 3 C 2.498614 1.394181 0.000000 4 C 2.893823 2.395470 1.397140 0.000000 5 C 2.521178 2.714105 2.393378 1.392415 0.000000 6 C 1.523226 2.520667 2.889738 2.495110 1.490587 7 H 1.122498 2.151032 3.390779 3.830977 3.286558 8 H 2.210336 1.102313 2.167228 3.395280 3.805342 9 H 3.477927 2.173212 1.100653 2.171669 3.394413 10 H 3.990073 3.396769 2.171966 1.100645 2.172117 11 H 3.511637 3.805400 3.393480 2.165464 1.102415 12 H 2.179136 3.299381 3.837973 3.392840 2.152245 13 H 2.169899 3.252331 3.461887 2.975837 2.119744 14 H 1.126087 2.120630 2.993474 3.484902 3.267414 15 C 3.900005 2.839394 2.895491 3.395492 3.764498 16 C 2.726923 2.164664 2.707449 3.048900 2.916124 17 C 3.088056 2.915173 3.051416 2.709350 2.161014 18 C 4.315479 3.774104 3.406862 2.895824 2.825898 19 O 4.679359 3.725659 3.321895 3.313299 3.710520 20 H 2.665782 2.397803 3.375611 3.896710 3.621131 21 H 3.333521 3.611253 3.896620 3.381782 2.400668 22 O 5.300175 4.845684 4.278444 3.471800 3.366677 23 O 4.631413 3.383372 3.469476 4.264461 4.836273 6 7 8 9 10 6 C 0.000000 7 H 2.178651 0.000000 8 H 3.512031 2.496747 0.000000 9 H 3.985815 4.310756 2.508074 0.000000 10 H 3.473941 4.928667 4.308072 2.508955 0.000000 11 H 2.211533 4.165084 4.887667 4.305880 2.506748 12 H 1.122286 2.289842 4.181139 4.936197 4.311170 13 H 1.126209 2.907467 4.210341 4.491615 3.814112 14 H 2.170468 1.800843 2.593767 3.833242 4.516959 15 C 4.323500 4.039617 2.971160 3.086211 3.897294 16 C 3.103229 2.711047 2.561787 3.376090 3.865134 17 C 2.727429 3.239237 3.665851 3.868667 3.382235 18 C 3.894274 4.627383 4.467972 3.913734 3.090118 19 O 4.678547 4.973724 4.126444 3.469588 3.457375 20 H 3.361397 2.224918 2.483663 4.049657 4.818343 21 H 2.662379 3.309283 4.396165 4.820034 4.063858 22 O 4.618547 5.679857 5.610368 4.719109 3.325733 23 O 5.311082 4.726717 3.129625 3.316392 4.696465 11 12 13 14 15 11 H 0.000000 12 H 2.492946 0.000000 13 H 2.601493 1.801209 0.000000 14 H 4.225224 2.894885 2.259439 0.000000 15 C 4.453192 4.659391 5.350238 4.851180 0.000000 16 C 3.665617 3.279573 4.198716 3.794703 1.489374 17 C 2.557879 2.729060 3.796151 4.188731 2.330109 18 C 2.948571 4.046066 4.841873 5.352209 2.278462 19 O 4.102168 4.991062 5.650155 5.660250 1.408337 20 H 4.407326 3.367959 4.431734 3.661923 2.250195 21 H 2.493178 2.234348 3.668633 4.406169 3.348948 22 O 3.099249 4.719457 5.430799 6.293962 3.405987 23 O 5.594928 5.716292 6.292442 5.446662 1.220518 16 17 18 19 20 16 C 0.000000 17 C 1.408677 0.000000 18 C 2.329704 1.489787 0.000000 19 O 2.360417 2.361180 1.409077 0.000000 20 H 1.092899 2.235603 3.348594 3.343387 0.000000 21 H 2.233914 1.092906 2.252448 3.345519 2.697361 22 O 3.538169 2.503888 1.220458 2.234537 4.535520 23 O 2.503589 3.538602 3.406066 2.233737 2.931136 21 22 23 21 H 0.000000 22 O 2.934448 0.000000 23 O 4.535683 4.437830 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400519 -0.755539 -0.526590 2 6 0 -1.310059 -1.359797 0.289452 3 6 0 -0.851851 -0.708148 1.433629 4 6 0 -0.845585 0.688961 1.440595 5 6 0 -1.298316 1.354242 0.304260 6 6 0 -2.401791 0.767574 -0.508152 7 1 0 -2.339619 -1.125548 -1.584600 8 1 0 -1.163636 -2.446609 0.177674 9 1 0 -0.357995 -1.270074 2.240959 10 1 0 -0.349141 1.238829 2.254603 11 1 0 -1.142897 2.440948 0.203105 12 1 0 -2.361578 1.164026 -1.557312 13 1 0 -3.373052 1.129062 -0.067328 14 1 0 -3.379197 -1.129884 -0.114125 15 6 0 1.470295 -1.137340 -0.241870 16 6 0 0.279829 -0.705796 -1.025960 17 6 0 0.275243 0.702874 -1.026009 18 6 0 1.465559 1.141116 -0.244626 19 8 0 2.156500 0.003420 0.217700 20 1 0 -0.137029 -1.352867 -1.801818 21 1 0 -0.148112 1.344471 -1.802905 22 8 0 1.945158 2.222122 0.056916 23 8 0 1.955270 -2.215695 0.060806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577897 0.8574086 0.6507717 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 468.5763440975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.004059 0.000333 -0.000285 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514932778683E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131566 0.000279699 -0.000201920 2 6 -0.001460820 0.000450871 -0.000240519 3 6 0.001083855 -0.000581558 0.000746664 4 6 -0.000541576 -0.000508669 -0.000090679 5 6 0.000781175 0.000658123 0.000005134 6 6 0.000050381 -0.000177228 -0.000063490 7 1 0.000061049 -0.000009757 -0.000040941 8 1 -0.000160137 -0.000048721 -0.000100816 9 1 0.000097067 -0.000042256 -0.000038409 10 1 -0.000037597 0.000007113 0.000129004 11 1 -0.000014419 0.000000388 -0.000048078 12 1 0.000009944 -0.000056111 0.000059440 13 1 0.000067617 0.000029461 0.000036274 14 1 -0.000004221 0.000056703 -0.000038633 15 6 0.000326301 -0.000271487 0.000111721 16 6 -0.000102928 0.000055202 -0.000267012 17 6 -0.000532868 -0.000344397 0.000412877 18 6 0.000308509 -0.000081833 -0.000254570 19 8 0.000093671 0.000453607 -0.000214258 20 1 0.000007507 0.000070265 0.000049480 21 1 -0.000141176 0.000122808 -0.000061720 22 8 -0.000028238 0.000242302 0.000022288 23 8 0.000005339 -0.000304527 0.000088162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460820 RMS 0.000336722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001339786 RMS 0.000161680 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 20 21 22 23 24 25 26 28 29 32 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 --- -0.06639 0.00120 0.00368 0.00586 0.00903 Eigenvalues --- 0.01076 0.01147 0.01415 0.01718 0.02232 Eigenvalues --- 0.02473 0.03074 0.03341 0.03543 0.03696 Eigenvalues --- 0.03786 0.03934 0.03953 0.04034 0.04417 Eigenvalues --- 0.04429 0.04555 0.04760 0.05366 0.05587 Eigenvalues --- 0.06301 0.06657 0.06922 0.07074 0.07644 Eigenvalues --- 0.08608 0.09896 0.10038 0.10440 0.11225 Eigenvalues --- 0.12211 0.14743 0.15301 0.17309 0.23854 Eigenvalues --- 0.27997 0.28976 0.30372 0.32950 0.34708 Eigenvalues --- 0.36461 0.38925 0.39819 0.40051 0.40164 Eigenvalues --- 0.40187 0.40764 0.41123 0.41296 0.41811 Eigenvalues --- 0.44325 0.45032 0.47513 0.52303 0.54394 Eigenvalues --- 0.65107 0.96236 0.982371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R7 D75 D77 D83 1 0.56329 0.53854 0.15613 -0.14083 -0.14082 D38 D44 D67 D20 D76 1 -0.13624 0.12955 0.12345 0.12003 -0.11995 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05696 -0.01684 0.00001 -0.06639 2 R2 0.00563 -0.00012 -0.00010 0.00120 3 R3 0.00256 0.00117 0.00001 0.00368 4 R4 0.00274 0.00241 0.00003 0.00586 5 R5 0.02780 -0.09817 -0.00010 0.00903 6 R6 0.00158 -0.00438 -0.00014 0.01076 7 R7 -0.43605 0.53854 0.00001 0.01147 8 R8 -0.01790 0.08854 0.00002 0.01415 9 R9 0.00150 0.00324 0.00003 0.01718 10 R10 0.12627 -0.09825 0.00003 0.02232 11 R11 0.00150 0.00169 -0.00006 0.02473 12 R12 -0.06281 -0.01914 0.00000 0.03074 13 R13 0.00158 -0.00030 -0.00004 0.03341 14 R14 -0.41565 0.56329 0.00001 0.03543 15 R15 0.00255 -0.00114 -0.00004 0.03696 16 R16 0.00274 0.00398 0.00002 0.03786 17 R17 0.00640 0.00937 0.00011 0.03934 18 R18 0.01473 -0.00065 0.00001 0.03953 19 R19 -0.00185 -0.00825 0.00007 0.04034 20 R20 0.08673 -0.10878 -0.00012 0.04417 21 R21 0.00112 -0.00826 0.00010 0.04429 22 R22 -0.01518 0.00358 -0.00001 0.04555 23 R23 0.00112 -0.00715 0.00005 0.04760 24 R24 -0.00387 0.02731 0.00001 0.05366 25 R25 -0.00185 0.00470 -0.00011 0.05587 26 A1 0.04852 0.02368 0.00004 0.06301 27 A2 -0.02406 -0.01057 0.00004 0.06657 28 A3 -0.00437 -0.00778 -0.00011 0.06922 29 A4 -0.01202 0.01389 -0.00004 0.07074 30 A5 -0.01533 -0.02278 -0.00003 0.07644 31 A6 0.00487 0.00142 -0.00006 0.08608 32 A7 0.00929 0.02012 -0.00004 0.09896 33 A8 -0.02933 -0.00578 -0.00008 0.10038 34 A9 -0.00898 -0.05445 0.00001 0.10440 35 A10 0.02871 0.03194 0.00008 0.11225 36 A11 -0.02616 -0.02641 0.00011 0.12211 37 A12 0.01250 -0.04107 -0.00015 0.14743 38 A13 -0.04887 0.02040 0.00000 0.15301 39 A14 0.02598 0.01486 -0.00003 0.17309 40 A15 0.02132 -0.03649 0.00053 0.23854 41 A16 0.03728 0.01297 0.00058 0.27997 42 A17 -0.01760 -0.02965 -0.00032 0.28976 43 A18 -0.02094 0.02053 -0.00033 0.30372 44 A19 0.00021 0.03996 -0.00059 0.32950 45 A20 -0.02413 0.02720 -0.00034 0.34708 46 A21 -0.00289 -0.04492 0.00035 0.36461 47 A22 0.03289 -0.01233 0.00066 0.38925 48 A23 -0.02473 -0.06061 -0.00037 0.39819 49 A24 0.00520 -0.03502 -0.00006 0.40051 50 A25 -0.03893 0.01039 -0.00004 0.40164 51 A26 0.00768 0.02210 0.00003 0.40187 52 A27 0.01594 -0.02960 0.00024 0.40764 53 A28 0.01957 0.01038 0.00009 0.41123 54 A29 0.00427 -0.01702 0.00001 0.41296 55 A30 -0.00672 0.00156 0.00005 0.41811 56 A31 0.01368 -0.00298 -0.00028 0.44325 57 A32 -0.00283 0.00810 0.00039 0.45032 58 A33 -0.01102 -0.00517 -0.00124 0.47513 59 A34 0.08159 -0.03487 0.00018 0.52303 60 A35 0.00515 -0.02503 -0.00002 0.54394 61 A36 -0.07468 -0.08374 -0.00006 0.65107 62 A37 -0.04016 0.01545 0.00026 0.96236 63 A38 0.00036 0.01323 0.00023 0.98237 64 A39 0.04108 0.04458 0.000001000.00000 65 A40 0.04506 -0.01353 0.000001000.00000 66 A41 -0.08736 -0.02081 0.000001000.00000 67 A42 0.03746 -0.10496 0.000001000.00000 68 A43 0.02069 0.01934 0.000001000.00000 69 A44 -0.03579 0.05777 0.000001000.00000 70 A45 0.01281 -0.00534 0.000001000.00000 71 A46 -0.00909 -0.01047 0.000001000.00000 72 A47 0.00848 0.00028 0.000001000.00000 73 A48 0.00073 0.01031 0.000001000.00000 74 A49 0.01446 -0.02098 0.000001000.00000 75 D1 -0.00816 -0.10373 0.000001000.00000 76 D2 0.02200 0.03184 0.000001000.00000 77 D3 0.02612 -0.04381 0.000001000.00000 78 D4 -0.00699 -0.07634 0.000001000.00000 79 D5 0.02316 0.05924 0.000001000.00000 80 D6 0.02728 -0.01642 0.000001000.00000 81 D7 -0.01623 -0.08451 0.000001000.00000 82 D8 0.01393 0.05106 0.000001000.00000 83 D9 0.01804 -0.02459 0.000001000.00000 84 D10 -0.00862 -0.01448 0.000001000.00000 85 D11 -0.00548 0.02377 0.000001000.00000 86 D12 -0.00002 0.02106 0.000001000.00000 87 D13 -0.00317 -0.02850 0.000001000.00000 88 D14 -0.00003 0.00974 0.000001000.00000 89 D15 0.00543 0.00703 0.000001000.00000 90 D16 0.00660 -0.02495 0.000001000.00000 91 D17 0.00974 0.01329 0.000001000.00000 92 D18 0.01520 0.01059 0.000001000.00000 93 D19 0.09341 0.10829 0.000001000.00000 94 D20 0.10185 0.12003 0.000001000.00000 95 D21 0.07489 -0.02418 0.000001000.00000 96 D22 0.08334 -0.01244 0.000001000.00000 97 D23 0.06901 0.03264 0.000001000.00000 98 D24 0.07746 0.04438 0.000001000.00000 99 D25 -0.12006 0.00659 0.000001000.00000 100 D26 -0.11118 0.01201 0.000001000.00000 101 D27 -0.12810 0.00101 0.000001000.00000 102 D28 -0.12352 0.00058 0.000001000.00000 103 D29 -0.11463 0.00600 0.000001000.00000 104 D30 -0.13156 -0.00500 0.000001000.00000 105 D31 -0.14981 -0.01701 0.000001000.00000 106 D32 -0.14093 -0.01159 0.000001000.00000 107 D33 -0.15785 -0.02259 0.000001000.00000 108 D34 -0.09610 0.01854 0.000001000.00000 109 D35 -0.08565 -0.00943 0.000001000.00000 110 D36 -0.10400 0.01203 0.000001000.00000 111 D37 -0.09355 -0.01594 0.000001000.00000 112 D38 0.07677 -0.13624 0.000001000.00000 113 D39 0.10949 0.01538 0.000001000.00000 114 D40 0.10750 -0.04690 0.000001000.00000 115 D41 0.06664 -0.11314 0.000001000.00000 116 D42 0.09936 0.03848 0.000001000.00000 117 D43 0.09737 -0.02380 0.000001000.00000 118 D44 0.00177 0.12955 0.000001000.00000 119 D45 0.00514 0.08489 0.000001000.00000 120 D46 0.00052 0.08707 0.000001000.00000 121 D47 -0.01730 -0.02489 0.000001000.00000 122 D48 -0.01393 -0.06955 0.000001000.00000 123 D49 -0.01854 -0.06737 0.000001000.00000 124 D50 -0.01642 0.04851 0.000001000.00000 125 D51 -0.01305 0.00385 0.000001000.00000 126 D52 -0.01766 0.00603 0.000001000.00000 127 D53 -0.10680 0.01463 0.000001000.00000 128 D54 -0.10760 0.00621 0.000001000.00000 129 D55 -0.12084 0.03308 0.000001000.00000 130 D56 -0.10172 -0.00671 0.000001000.00000 131 D57 -0.10252 -0.01513 0.000001000.00000 132 D58 -0.11576 0.01173 0.000001000.00000 133 D59 -0.13128 0.02398 0.000001000.00000 134 D60 -0.13208 0.01556 0.000001000.00000 135 D61 -0.14533 0.04243 0.000001000.00000 136 D62 0.07920 0.00079 0.000001000.00000 137 D63 0.10489 -0.03570 0.000001000.00000 138 D64 0.11816 0.11783 0.000001000.00000 139 D65 0.09947 0.00641 0.000001000.00000 140 D66 0.12516 -0.03008 0.000001000.00000 141 D67 0.13843 0.12345 0.000001000.00000 142 D68 -0.09078 0.04466 0.000001000.00000 143 D69 -0.10679 0.04031 0.000001000.00000 144 D70 0.07331 -0.00960 0.000001000.00000 145 D71 0.00213 -0.03047 0.000001000.00000 146 D72 0.00425 0.11292 0.000001000.00000 147 D73 -0.00389 0.03361 0.000001000.00000 148 D74 -0.07507 0.01274 0.000001000.00000 149 D75 -0.07295 0.15613 0.000001000.00000 150 D76 -0.00228 -0.11995 0.000001000.00000 151 D77 -0.07347 -0.14083 0.000001000.00000 152 D78 -0.07135 0.00257 0.000001000.00000 153 D79 0.04291 -0.00286 0.000001000.00000 154 D80 0.06443 0.01917 0.000001000.00000 155 D81 0.02220 0.01420 0.000001000.00000 156 D82 0.04371 0.03623 0.000001000.00000 157 D83 0.03696 -0.14082 0.000001000.00000 158 D84 0.05848 -0.11879 0.000001000.00000 159 D85 0.04373 -0.03679 0.000001000.00000 160 D86 0.02665 -0.05419 0.000001000.00000 RFO step: Lambda0=5.724666297D-10 Lambda=-2.35566498D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00753258 RMS(Int)= 0.00002824 Iteration 2 RMS(Cart)= 0.00003647 RMS(Int)= 0.00000746 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81573 0.00041 0.00000 0.00109 0.00109 2.81682 R2 2.87848 -0.00023 0.00000 -0.00059 -0.00059 2.87789 R3 2.12121 0.00001 0.00000 -0.00011 -0.00011 2.12111 R4 2.12800 -0.00001 0.00000 0.00005 0.00005 2.12805 R5 2.63462 -0.00134 0.00000 -0.00259 -0.00259 2.63203 R6 2.08307 -0.00001 0.00000 0.00009 0.00009 2.08316 R7 4.09062 -0.00008 0.00000 -0.00313 -0.00313 4.08749 R8 2.64021 0.00013 0.00000 0.00027 0.00028 2.64049 R9 2.07993 -0.00006 0.00000 -0.00003 -0.00003 2.07990 R10 2.63128 0.00071 0.00000 0.00139 0.00139 2.63267 R11 2.07992 -0.00001 0.00000 -0.00004 -0.00004 2.07988 R12 2.81680 -0.00003 0.00000 -0.00009 -0.00009 2.81671 R13 2.08326 0.00001 0.00000 -0.00010 -0.00010 2.08317 R14 4.08372 -0.00002 0.00000 0.00202 0.00202 4.08575 R15 2.12081 0.00000 0.00000 0.00027 0.00027 2.12109 R16 2.12823 -0.00001 0.00000 -0.00019 -0.00019 2.12804 R17 2.81451 -0.00022 0.00000 -0.00036 -0.00036 2.81415 R18 2.66137 0.00044 0.00000 0.00153 0.00154 2.66291 R19 2.30644 0.00028 0.00000 0.00011 0.00011 2.30656 R20 2.66201 -0.00007 0.00000 -0.00043 -0.00044 2.66158 R21 2.06528 -0.00001 0.00000 0.00005 0.00005 2.06533 R22 2.81529 -0.00040 0.00000 -0.00116 -0.00116 2.81413 R23 2.06529 -0.00002 0.00000 0.00007 0.00007 2.06537 R24 2.66277 -0.00008 0.00000 -0.00041 -0.00040 2.66236 R25 2.30633 0.00022 0.00000 0.00026 0.00026 2.30659 A1 1.98176 0.00015 0.00000 0.00042 0.00039 1.98214 A2 1.92072 0.00001 0.00000 0.00055 0.00056 1.92128 A3 1.87615 -0.00004 0.00000 -0.00063 -0.00062 1.87553 A4 1.91884 -0.00010 0.00000 -0.00006 -0.00005 1.91879 A5 1.90418 -0.00005 0.00000 -0.00038 -0.00037 1.90382 A6 1.85752 0.00002 0.00000 0.00006 0.00006 1.85757 A7 2.09490 0.00008 0.00000 -0.00153 -0.00154 2.09336 A8 2.02808 0.00004 0.00000 0.00120 0.00120 2.02928 A9 1.65308 -0.00001 0.00000 0.00205 0.00204 1.65512 A10 2.09485 -0.00015 0.00000 -0.00116 -0.00116 2.09369 A11 1.68716 0.00004 0.00000 0.00049 0.00049 1.68765 A12 1.70994 0.00004 0.00000 0.00141 0.00142 1.71136 A13 2.06345 0.00015 0.00000 -0.00002 -0.00003 2.06341 A14 2.10692 -0.00014 0.00000 0.00022 0.00023 2.10715 A15 2.10001 0.00000 0.00000 0.00001 0.00002 2.10003 A16 2.06264 -0.00010 0.00000 0.00066 0.00064 2.06328 A17 2.10051 0.00002 0.00000 -0.00042 -0.00042 2.10009 A18 2.10774 0.00007 0.00000 -0.00063 -0.00063 2.10712 A19 2.09145 -0.00013 0.00000 0.00144 0.00142 2.09287 A20 2.09442 0.00014 0.00000 -0.00072 -0.00071 2.09371 A21 1.69270 -0.00026 0.00000 -0.00440 -0.00440 1.68829 A22 2.02899 0.00001 0.00000 0.00024 0.00025 2.02924 A23 1.65581 0.00023 0.00000 -0.00016 -0.00017 1.65564 A24 1.70922 0.00000 0.00000 0.00227 0.00227 1.71149 A25 1.98180 -0.00014 0.00000 0.00023 0.00020 1.98200 A26 1.91972 0.00002 0.00000 -0.00099 -0.00098 1.91874 A27 1.90330 0.00001 0.00000 0.00057 0.00058 1.90388 A28 1.92192 0.00005 0.00000 -0.00054 -0.00052 1.92140 A29 1.87421 0.00009 0.00000 0.00119 0.00120 1.87540 A30 1.85817 -0.00003 0.00000 -0.00044 -0.00045 1.85772 A31 1.90345 -0.00029 0.00000 -0.00089 -0.00089 1.90256 A32 2.35204 -0.00002 0.00000 -0.00001 -0.00001 2.35202 A33 2.02765 0.00031 0.00000 0.00091 0.00091 2.02856 A34 1.75139 -0.00017 0.00000 -0.00489 -0.00488 1.74651 A35 1.87523 0.00007 0.00000 0.00216 0.00213 1.87737 A36 1.54316 0.00011 0.00000 0.00309 0.00310 1.54626 A37 1.86750 0.00010 0.00000 0.00003 0.00003 1.86753 A38 2.10257 -0.00003 0.00000 0.00055 0.00055 2.10312 A39 2.20285 -0.00008 0.00000 -0.00104 -0.00105 2.20180 A40 1.87944 -0.00006 0.00000 -0.00157 -0.00159 1.87785 A41 1.74188 -0.00003 0.00000 0.00371 0.00372 1.74561 A42 1.54937 -0.00003 0.00000 -0.00220 -0.00219 1.54718 A43 1.86664 0.00017 0.00000 0.00093 0.00093 1.86756 A44 2.19980 0.00005 0.00000 0.00162 0.00162 2.20142 A45 2.10557 -0.00018 0.00000 -0.00243 -0.00243 2.10314 A46 1.90325 -0.00011 0.00000 -0.00055 -0.00055 1.90269 A47 2.35197 -0.00002 0.00000 0.00002 0.00002 2.35199 A48 2.02795 0.00013 0.00000 0.00052 0.00052 2.02847 A49 1.88390 0.00013 0.00000 0.00049 0.00049 1.88439 D1 0.54924 0.00010 0.00000 0.01131 0.01131 0.56055 D2 -2.97255 0.00000 0.00000 0.00691 0.00691 -2.96564 D3 -1.20480 0.00005 0.00000 0.00978 0.00980 -1.19501 D4 2.70848 0.00009 0.00000 0.01196 0.01195 2.72043 D5 -0.81331 -0.00001 0.00000 0.00756 0.00755 -0.80576 D6 0.95444 0.00003 0.00000 0.01043 0.01044 0.96488 D7 -1.55865 0.00010 0.00000 0.01196 0.01196 -1.54669 D8 1.20274 -0.00001 0.00000 0.00756 0.00757 1.21031 D9 2.97049 0.00004 0.00000 0.01044 0.01045 2.98094 D10 0.01672 0.00003 0.00000 -0.01524 -0.01524 0.00147 D11 2.17927 0.00002 0.00000 -0.01653 -0.01654 2.16273 D12 -2.07227 0.00000 0.00000 -0.01730 -0.01730 -2.08956 D13 -2.14355 -0.00001 0.00000 -0.01622 -0.01622 -2.15976 D14 0.01900 -0.00003 0.00000 -0.01751 -0.01751 0.00149 D15 2.05065 -0.00004 0.00000 -0.01827 -0.01827 2.03238 D16 2.10875 0.00005 0.00000 -0.01604 -0.01604 2.09271 D17 -2.01188 0.00003 0.00000 -0.01733 -0.01734 -2.02922 D18 0.01977 0.00002 0.00000 -0.01810 -0.01810 0.00167 D19 -0.58445 0.00000 0.00000 -0.00228 -0.00227 -0.58671 D20 2.72788 -0.00004 0.00000 -0.00369 -0.00368 2.72420 D21 2.95191 0.00007 0.00000 0.00178 0.00178 2.95369 D22 -0.01895 0.00002 0.00000 0.00037 0.00037 -0.01858 D23 1.15023 0.00004 0.00000 0.00010 0.00010 1.15032 D24 -1.82063 -0.00001 0.00000 -0.00131 -0.00132 -1.82195 D25 3.04708 0.00004 0.00000 0.00609 0.00608 3.05316 D26 1.09847 -0.00002 0.00000 0.00737 0.00737 1.10583 D27 -1.12943 0.00001 0.00000 0.00688 0.00687 -1.12257 D28 0.93505 -0.00005 0.00000 0.00718 0.00718 0.94223 D29 -1.01357 -0.00011 0.00000 0.00847 0.00847 -1.00509 D30 3.04172 -0.00008 0.00000 0.00798 0.00797 3.04969 D31 -1.18857 0.00009 0.00000 0.00795 0.00795 -1.18062 D32 -3.13719 0.00003 0.00000 0.00924 0.00924 -3.12794 D33 0.91810 0.00006 0.00000 0.00875 0.00874 0.92684 D34 0.00071 0.00001 0.00000 -0.00096 -0.00096 -0.00025 D35 -2.97434 0.00004 0.00000 0.00178 0.00178 -2.97256 D36 2.97227 0.00004 0.00000 0.00047 0.00047 2.97274 D37 -0.00278 0.00007 0.00000 0.00321 0.00321 0.00043 D38 0.59203 0.00000 0.00000 -0.00417 -0.00417 0.58786 D39 -2.95261 0.00005 0.00000 -0.00139 -0.00140 -2.95401 D40 -1.14844 -0.00008 0.00000 -0.00164 -0.00163 -1.15008 D41 -2.71683 -0.00003 0.00000 -0.00690 -0.00691 -2.72373 D42 0.02172 0.00001 0.00000 -0.00413 -0.00413 0.01759 D43 1.82589 -0.00011 0.00000 -0.00437 -0.00436 1.82152 D44 -0.57610 0.00012 0.00000 0.01319 0.01319 -0.56292 D45 -2.73745 0.00016 0.00000 0.01473 0.01473 -2.72272 D46 1.52936 0.00011 0.00000 0.01487 0.01487 1.54423 D47 2.95392 0.00005 0.00000 0.01075 0.01074 2.96466 D48 0.79257 0.00009 0.00000 0.01229 0.01229 0.80485 D49 -1.22381 0.00004 0.00000 0.01243 0.01243 -1.21138 D50 1.18539 -0.00007 0.00000 0.00823 0.00821 1.19361 D51 -0.97596 -0.00004 0.00000 0.00976 0.00976 -0.96619 D52 -2.99233 -0.00008 0.00000 0.00991 0.00990 -2.98243 D53 0.99388 -0.00007 0.00000 0.00944 0.00943 1.00331 D54 -0.95122 -0.00023 0.00000 0.00739 0.00739 -0.94383 D55 -3.06140 -0.00004 0.00000 0.00999 0.00998 -3.05142 D56 -1.11608 0.00007 0.00000 0.00876 0.00876 -1.10731 D57 -3.06118 -0.00009 0.00000 0.00671 0.00672 -3.05446 D58 1.11182 0.00010 0.00000 0.00931 0.00931 1.12114 D59 3.11821 0.00001 0.00000 0.00816 0.00816 3.12637 D60 1.17311 -0.00015 0.00000 0.00611 0.00611 1.17923 D61 -0.93707 0.00004 0.00000 0.00871 0.00871 -0.92836 D62 -1.95167 0.00000 0.00000 0.00152 0.00153 -1.95014 D63 0.00293 0.00004 0.00000 0.00192 0.00191 0.00484 D64 2.68582 -0.00001 0.00000 0.00069 0.00069 2.68651 D65 1.20129 -0.00002 0.00000 0.00029 0.00030 1.20159 D66 -3.12730 0.00001 0.00000 0.00069 0.00068 -3.12662 D67 -0.44440 -0.00003 0.00000 -0.00054 -0.00055 -0.44495 D68 -0.00753 -0.00001 0.00000 -0.00047 -0.00046 -0.00799 D69 3.12507 0.00000 0.00000 0.00051 0.00051 3.12558 D70 0.01195 -0.00019 0.00000 -0.01103 -0.01103 0.00092 D71 1.87069 -0.00017 0.00000 -0.00710 -0.00710 1.86360 D72 -1.76446 -0.00013 0.00000 -0.00762 -0.00761 -1.77207 D73 -1.85614 -0.00007 0.00000 -0.00642 -0.00643 -1.86257 D74 0.00260 -0.00005 0.00000 -0.00250 -0.00250 0.00011 D75 2.65064 0.00000 0.00000 -0.00302 -0.00301 2.64762 D76 1.77816 -0.00004 0.00000 -0.00568 -0.00569 1.77248 D77 -2.64627 -0.00001 0.00000 -0.00175 -0.00175 -2.64803 D78 0.00176 0.00003 0.00000 -0.00227 -0.00227 -0.00051 D79 1.94778 0.00002 0.00000 0.00236 0.00235 1.95013 D80 -1.20114 -0.00002 0.00000 0.00022 0.00020 -1.20093 D81 -0.00733 0.00004 0.00000 0.00231 0.00231 -0.00503 D82 3.12693 -0.00001 0.00000 0.00016 0.00016 3.12710 D83 -2.68746 -0.00007 0.00000 0.00149 0.00148 -2.68598 D84 0.44680 -0.00011 0.00000 -0.00066 -0.00066 0.44615 D85 0.00916 -0.00002 0.00000 -0.00110 -0.00110 0.00806 D86 -3.12664 0.00002 0.00000 0.00060 0.00060 -3.12604 Item Value Threshold Converged? Maximum Force 0.001340 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.029487 0.001800 NO RMS Displacement 0.007533 0.001200 NO Predicted change in Energy=-1.185454D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069513 -0.648915 0.422884 2 6 0 -0.247969 -1.191956 0.860178 3 6 0 -1.414549 -0.790261 0.213912 4 6 0 -1.483303 0.517529 -0.273297 5 6 0 -0.381311 1.349031 -0.085989 6 6 0 0.994544 0.776147 -0.108947 7 1 0 1.808292 -0.704415 1.266093 8 1 0 -0.223863 -2.147633 1.409089 9 1 0 -2.313176 -1.425590 0.229008 10 1 0 -2.436667 0.922565 -0.645349 11 1 0 -0.463990 2.428164 -0.295376 12 1 0 1.696793 1.436616 0.465926 13 1 0 1.348044 0.789233 -1.178053 14 1 0 1.460938 -1.324553 -0.388556 15 6 0 -1.802118 -0.232955 3.025220 16 6 0 -0.434273 0.130270 2.561829 17 6 0 -0.502432 1.448444 2.070411 18 6 0 -1.912369 1.900361 2.230068 19 8 0 -2.666679 0.857357 2.802827 20 1 0 0.445018 -0.350687 2.997733 21 1 0 0.314595 2.174264 2.056964 22 8 0 -2.516333 2.933315 1.989055 23 8 0 -2.301538 -1.221503 3.538216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490597 0.000000 3 C 2.496841 1.392812 0.000000 4 C 2.891735 2.394401 1.397288 0.000000 5 C 2.521038 2.714706 2.394597 1.393150 0.000000 6 C 1.522913 2.521204 2.891644 2.496722 1.490537 7 H 1.122442 2.151900 3.391336 3.833728 3.292283 8 H 2.211691 1.102362 2.165326 3.394068 3.806141 9 H 3.476119 2.172105 1.100637 2.171799 3.395563 10 H 3.987978 3.395321 2.171826 1.100626 2.172383 11 H 3.512256 3.806210 3.394289 2.165644 1.102364 12 H 2.178250 3.293467 3.834442 3.391782 2.151929 13 H 2.169988 3.259870 3.473369 2.984784 2.120530 14 H 1.126115 2.120679 2.986111 3.474926 3.260902 15 C 3.897620 2.832397 2.892102 3.397806 3.768421 16 C 2.728294 2.163008 2.705740 3.047683 2.915326 17 C 3.095847 2.915669 3.048006 2.705859 2.162085 18 C 4.319299 3.769516 3.398847 2.891913 2.830588 19 O 4.678901 3.718027 3.314356 3.313367 3.716169 20 H 2.666230 2.399397 3.376518 3.895107 3.616795 21 H 3.348202 3.616658 3.895534 3.377473 2.399488 22 O 5.305050 4.841250 4.269670 3.467190 3.372548 23 O 4.625704 3.374893 3.467522 4.268649 4.840431 6 7 8 9 10 6 C 0.000000 7 H 2.178299 0.000000 8 H 3.512469 2.496594 0.000000 9 H 3.987841 4.310701 2.505827 0.000000 10 H 3.475971 4.931567 4.306197 2.508701 0.000000 11 H 2.211614 4.173069 4.888842 4.306493 2.506145 12 H 1.122431 2.288387 4.174364 4.932363 4.310994 13 H 1.126109 2.901149 4.217746 4.504420 3.824342 14 H 2.169942 1.800858 2.597603 3.825641 4.506307 15 C 4.320024 4.043744 2.961210 3.082590 3.900122 16 C 3.097050 2.721163 2.561625 3.375356 3.863069 17 C 2.728098 3.259014 3.666976 3.863887 3.375376 18 C 3.896793 4.642998 4.462210 3.902158 3.082044 19 O 4.678630 4.982575 4.115801 3.458519 3.456454 20 H 3.350104 2.232088 2.490021 4.053257 4.816360 21 H 2.666127 3.338174 4.403235 4.817214 4.054465 22 O 4.623985 5.697204 5.604267 4.705219 3.315048 23 O 5.306275 4.724471 3.115707 3.315515 4.702924 11 12 13 14 15 11 H 0.000000 12 H 2.496344 0.000000 13 H 2.597823 1.800944 0.000000 14 H 4.218639 2.899970 2.259235 0.000000 15 C 4.460773 4.645410 5.351252 4.846957 0.000000 16 C 3.666718 3.262023 4.194950 3.796459 1.489182 17 C 2.560913 2.722334 3.796227 4.194145 2.329795 18 C 2.958757 4.043923 4.845637 5.351305 2.279355 19 O 4.113166 4.983627 5.654207 5.655341 1.409150 20 H 4.403735 3.342371 4.421772 3.667078 2.250386 21 H 2.490816 2.232935 3.667651 4.419999 3.348537 22 O 3.112219 4.723395 5.437009 6.292945 3.407199 23 O 5.602952 5.700106 6.293306 5.439336 1.220578 16 17 18 19 20 16 C 0.000000 17 C 1.408446 0.000000 18 C 2.329819 1.489175 0.000000 19 O 2.360164 2.360039 1.408862 0.000000 20 H 1.092925 2.234829 3.348702 3.343653 0.000000 21 H 2.234638 1.092945 2.250413 3.343434 2.697673 22 O 3.538376 2.503449 1.220595 2.234822 4.535604 23 O 2.503457 3.538340 3.407160 2.235125 2.931554 21 22 23 21 H 0.000000 22 O 2.931710 0.000000 23 O 4.535360 4.439431 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.402133 -0.760839 -0.516283 2 6 0 -1.304450 -1.357622 0.296628 3 6 0 -0.846099 -0.699636 1.435441 4 6 0 -0.845450 0.697652 1.436068 5 6 0 -1.303044 1.357084 0.297374 6 6 0 -2.402029 0.762074 -0.514966 7 1 0 -2.352286 -1.142699 -1.570595 8 1 0 -1.154870 -2.444690 0.191220 9 1 0 -0.348877 -1.255911 2.244595 10 1 0 -0.347387 1.252789 2.245472 11 1 0 -1.152752 2.444151 0.192960 12 1 0 -2.353698 1.145687 -1.568701 13 1 0 -3.376182 1.129965 -0.086244 14 1 0 -3.377080 -1.129267 -0.089816 15 6 0 1.467433 -1.139529 -0.243343 16 6 0 0.277539 -0.704395 -1.025950 17 6 0 0.277165 0.704051 -1.025917 18 6 0 1.466894 1.139826 -0.243428 19 8 0 2.155742 0.000507 0.217368 20 1 0 -0.141887 -1.349261 -1.802297 21 1 0 -0.142328 1.348411 -1.802675 22 8 0 1.948470 2.220014 0.058451 23 8 0 1.949836 -2.219417 0.058224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578576 0.8580439 0.6508580 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 468.6157801762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001244 -0.000277 0.000184 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515044504914E-01 A.U. after 13 cycles NFock= 12 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 -0.000033902 -0.000066487 0.000035296 2 6 0.000152736 -0.000020322 0.000055382 3 6 -0.000124732 0.000050769 -0.000132883 4 6 0.000082574 0.000089526 0.000032670 5 6 -0.000114379 -0.000112178 -0.000080583 6 6 -0.000021482 0.000032955 0.000022845 7 1 -0.000009424 -0.000008333 0.000008435 8 1 0.000038957 0.000005498 0.000013074 9 1 -0.000009474 0.000000889 -0.000000534 10 1 0.000003422 -0.000001440 -0.000012108 11 1 0.000015292 0.000003970 0.000023625 12 1 -0.000009562 0.000014574 -0.000002078 13 1 0.000002711 -0.000004222 -0.000004194 14 1 -0.000013577 -0.000001784 -0.000004440 15 6 -0.000066493 0.000061787 -0.000012218 16 6 0.000038617 0.000009699 0.000048101 17 6 0.000094800 0.000027265 0.000070039 18 6 -0.000052392 0.000034075 -0.000049420 19 8 -0.000007428 -0.000173682 0.000028812 20 1 0.000007581 -0.000004921 -0.000018410 21 1 0.000007595 -0.000002096 -0.000042360 22 8 0.000021731 -0.000021670 0.000041345 23 8 -0.000003172 0.000086128 -0.000020396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173682 RMS 0.000053866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166332 RMS 0.000026577 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 20 22 23 24 25 26 28 32 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 --- -0.06732 0.00069 0.00384 0.00779 0.00884 Eigenvalues --- 0.01107 0.01153 0.01390 0.01710 0.02232 Eigenvalues --- 0.02477 0.03072 0.03344 0.03538 0.03701 Eigenvalues --- 0.03792 0.03932 0.03954 0.04028 0.04427 Eigenvalues --- 0.04431 0.04541 0.04748 0.05371 0.05572 Eigenvalues --- 0.06310 0.06678 0.06924 0.07075 0.07643 Eigenvalues --- 0.08621 0.09888 0.10027 0.10442 0.11219 Eigenvalues --- 0.12217 0.14751 0.15305 0.17334 0.23874 Eigenvalues --- 0.28061 0.29006 0.30395 0.32996 0.34704 Eigenvalues --- 0.36528 0.39077 0.39832 0.40052 0.40165 Eigenvalues --- 0.40193 0.40769 0.41125 0.41297 0.41850 Eigenvalues --- 0.44335 0.45056 0.47686 0.52330 0.54374 Eigenvalues --- 0.65141 0.96256 0.982451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R7 D75 D77 D83 1 0.56757 0.53552 0.15473 -0.14069 -0.13843 D38 D44 D67 D76 D20 1 -0.13759 0.13057 0.12154 -0.11993 0.11756 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05681 -0.01657 0.00004 -0.06732 2 R2 0.00558 0.00061 -0.00002 0.00069 3 R3 0.00276 0.00108 0.00001 0.00384 4 R4 0.00295 0.00241 -0.00005 0.00779 5 R5 0.02743 -0.09555 -0.00001 0.00884 6 R6 0.00170 -0.00443 0.00000 0.01107 7 R7 -0.43535 0.53552 -0.00002 0.01153 8 R8 -0.01800 0.08943 -0.00001 0.01390 9 R9 0.00161 0.00306 0.00000 0.01710 10 R10 0.12590 -0.10051 -0.00001 0.02232 11 R11 0.00161 0.00177 0.00000 0.02477 12 R12 -0.06267 -0.01985 0.00002 0.03072 13 R13 0.00170 -0.00036 0.00001 0.03344 14 R14 -0.41481 0.56757 -0.00001 0.03538 15 R15 0.00276 -0.00113 0.00001 0.03701 16 R16 0.00295 0.00393 0.00000 0.03792 17 R17 0.00617 0.00978 -0.00001 0.03932 18 R18 0.01463 -0.00108 0.00001 0.03954 19 R19 -0.00199 -0.00853 -0.00003 0.04028 20 R20 0.08671 -0.10998 0.00002 0.04427 21 R21 0.00121 -0.00818 -0.00003 0.04431 22 R22 -0.01533 0.00378 0.00000 0.04541 23 R23 0.00121 -0.00718 0.00000 0.04748 24 R24 -0.00397 0.02717 0.00001 0.05371 25 R25 -0.00199 0.00456 0.00004 0.05572 26 A1 0.04837 0.02351 -0.00001 0.06310 27 A2 -0.02414 -0.01040 0.00001 0.06678 28 A3 -0.00414 -0.00803 0.00002 0.06924 29 A4 -0.01193 0.01438 0.00001 0.07075 30 A5 -0.01524 -0.02305 0.00000 0.07643 31 A6 0.00471 0.00143 -0.00002 0.08621 32 A7 0.00969 0.01993 0.00001 0.09888 33 A8 -0.02917 -0.00660 0.00003 0.10027 34 A9 -0.00966 -0.05379 0.00000 0.10442 35 A10 0.02871 0.03238 -0.00002 0.11219 36 A11 -0.02641 -0.02555 -0.00002 0.12217 37 A12 0.01220 -0.03981 0.00001 0.14751 38 A13 -0.04864 0.01946 0.00001 0.15305 39 A14 0.02586 0.01535 0.00000 0.17334 40 A15 0.02119 -0.03588 -0.00008 0.23874 41 A16 0.03737 0.01328 -0.00013 0.28061 42 A17 -0.01762 -0.02994 0.00006 0.29006 43 A18 -0.02107 0.02062 0.00006 0.30395 44 A19 0.00034 0.04088 0.00011 0.32996 45 A20 -0.02398 0.02676 0.00003 0.34704 46 A21 -0.00322 -0.04521 -0.00007 0.36528 47 A22 0.03295 -0.01239 -0.00011 0.39077 48 A23 -0.02510 -0.06174 0.00003 0.39832 49 A24 0.00477 -0.03551 0.00001 0.40052 50 A25 -0.03861 0.01005 0.00001 0.40165 51 A26 0.00741 0.02213 0.00001 0.40193 52 A27 0.01612 -0.02904 -0.00004 0.40769 53 A28 0.01970 0.01047 -0.00001 0.41125 54 A29 0.00400 -0.01702 0.00000 0.41297 55 A30 -0.00681 0.00131 0.00003 0.41850 56 A31 0.01341 -0.00289 0.00004 0.44335 57 A32 -0.00237 0.00830 -0.00004 0.45056 58 A33 -0.01119 -0.00544 0.00015 0.47686 59 A34 0.08080 -0.03368 -0.00006 0.52330 60 A35 0.00559 -0.02464 0.00000 0.54374 61 A36 -0.07535 -0.08364 0.00000 0.65141 62 A37 -0.04004 0.01547 -0.00008 0.96256 63 A38 0.00036 0.01340 -0.00004 0.98245 64 A39 0.04139 0.04373 0.000001000.00000 65 A40 0.04531 -0.01399 0.000001000.00000 66 A41 -0.08766 -0.02055 0.000001000.00000 67 A42 0.03630 -0.10479 0.000001000.00000 68 A43 0.02054 0.01942 0.000001000.00000 69 A44 -0.03520 0.05796 0.000001000.00000 70 A45 0.01291 -0.00566 0.000001000.00000 71 A46 -0.00918 -0.01041 0.000001000.00000 72 A47 0.00885 0.00071 0.000001000.00000 73 A48 0.00048 0.00986 0.000001000.00000 74 A49 0.01464 -0.02121 0.000001000.00000 75 D1 -0.00910 -0.10249 0.000001000.00000 76 D2 0.02241 0.03015 0.000001000.00000 77 D3 0.02574 -0.04409 0.000001000.00000 78 D4 -0.00797 -0.07442 0.000001000.00000 79 D5 0.02354 0.05822 0.000001000.00000 80 D6 0.02687 -0.01602 0.000001000.00000 81 D7 -0.01731 -0.08262 0.000001000.00000 82 D8 0.01420 0.05002 0.000001000.00000 83 D9 0.01753 -0.02422 0.000001000.00000 84 D10 -0.00821 -0.01607 0.000001000.00000 85 D11 -0.00482 0.02200 0.000001000.00000 86 D12 0.00046 0.01937 0.000001000.00000 87 D13 -0.00263 -0.03060 0.000001000.00000 88 D14 0.00076 0.00747 0.000001000.00000 89 D15 0.00603 0.00483 0.000001000.00000 90 D16 0.00722 -0.02717 0.000001000.00000 91 D17 0.01062 0.01089 0.000001000.00000 92 D18 0.01589 0.00826 0.000001000.00000 93 D19 0.09407 0.10693 0.000001000.00000 94 D20 0.10273 0.11756 0.000001000.00000 95 D21 0.07431 -0.02192 0.000001000.00000 96 D22 0.08297 -0.01130 0.000001000.00000 97 D23 0.06888 0.03267 0.000001000.00000 98 D24 0.07754 0.04329 0.000001000.00000 99 D25 -0.12101 0.00865 0.000001000.00000 100 D26 -0.11210 0.01332 0.000001000.00000 101 D27 -0.12888 0.00364 0.000001000.00000 102 D28 -0.12463 0.00271 0.000001000.00000 103 D29 -0.11572 0.00738 0.000001000.00000 104 D30 -0.13251 -0.00230 0.000001000.00000 105 D31 -0.15079 -0.01575 0.000001000.00000 106 D32 -0.14187 -0.01108 0.000001000.00000 107 D33 -0.15866 -0.02076 0.000001000.00000 108 D34 -0.09561 0.01988 0.000001000.00000 109 D35 -0.08491 -0.00843 0.000001000.00000 110 D36 -0.10373 0.01442 0.000001000.00000 111 D37 -0.09302 -0.01389 0.000001000.00000 112 D38 0.07530 -0.13759 0.000001000.00000 113 D39 0.10917 0.01645 0.000001000.00000 114 D40 0.10663 -0.04669 0.000001000.00000 115 D41 0.06493 -0.11427 0.000001000.00000 116 D42 0.09880 0.03977 0.000001000.00000 117 D43 0.09626 -0.02337 0.000001000.00000 118 D44 0.00225 0.13057 0.000001000.00000 119 D45 0.00561 0.08610 0.000001000.00000 120 D46 0.00117 0.08852 0.000001000.00000 121 D47 -0.01806 -0.02613 0.000001000.00000 122 D48 -0.01470 -0.07059 0.000001000.00000 123 D49 -0.01914 -0.06818 0.000001000.00000 124 D50 -0.01654 0.04850 0.000001000.00000 125 D51 -0.01319 0.00403 0.000001000.00000 126 D52 -0.01763 0.00645 0.000001000.00000 127 D53 -0.10740 0.01631 0.000001000.00000 128 D54 -0.10817 0.00788 0.000001000.00000 129 D55 -0.12147 0.03530 0.000001000.00000 130 D56 -0.10247 -0.00611 0.000001000.00000 131 D57 -0.10324 -0.01454 0.000001000.00000 132 D58 -0.11654 0.01288 0.000001000.00000 133 D59 -0.13191 0.02517 0.000001000.00000 134 D60 -0.13269 0.01674 0.000001000.00000 135 D61 -0.14598 0.04416 0.000001000.00000 136 D62 0.07853 0.00027 0.000001000.00000 137 D63 0.10446 -0.03529 0.000001000.00000 138 D64 0.11867 0.11649 0.000001000.00000 139 D65 0.09885 0.00532 0.000001000.00000 140 D66 0.12479 -0.03024 0.000001000.00000 141 D67 0.13899 0.12154 0.000001000.00000 142 D68 -0.09093 0.04574 0.000001000.00000 143 D69 -0.10699 0.04183 0.000001000.00000 144 D70 0.07346 -0.00975 0.000001000.00000 145 D71 0.00205 -0.03051 0.000001000.00000 146 D72 0.00529 0.11305 0.000001000.00000 147 D73 -0.00307 0.03192 0.000001000.00000 148 D74 -0.07448 0.01116 0.000001000.00000 149 D75 -0.07124 0.15473 0.000001000.00000 150 D76 -0.00234 -0.11993 0.000001000.00000 151 D77 -0.07375 -0.14069 0.000001000.00000 152 D78 -0.07051 0.00287 0.000001000.00000 153 D79 0.04222 -0.00092 0.000001000.00000 154 D80 0.06364 0.02092 0.000001000.00000 155 D81 0.02147 0.01649 0.000001000.00000 156 D82 0.04289 0.03833 0.000001000.00000 157 D83 0.03501 -0.13843 0.000001000.00000 158 D84 0.05643 -0.11659 0.000001000.00000 159 D85 0.04425 -0.03879 0.000001000.00000 160 D86 0.02724 -0.05605 0.000001000.00000 RFO step: Lambda0=2.346009551D-08 Lambda=-1.55923974D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00332553 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000627 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81682 -0.00009 0.00000 -0.00024 -0.00024 2.81658 R2 2.87789 0.00004 0.00000 0.00018 0.00018 2.87807 R3 2.12111 0.00000 0.00000 -0.00009 -0.00009 2.12102 R4 2.12805 0.00000 0.00000 0.00004 0.00004 2.12809 R5 2.63203 0.00017 0.00000 0.00109 0.00109 2.63313 R6 2.08316 0.00000 0.00000 0.00003 0.00003 2.08319 R7 4.08749 0.00001 0.00000 -0.00246 -0.00246 4.08504 R8 2.64049 -0.00001 0.00000 -0.00024 -0.00024 2.64025 R9 2.07990 0.00001 0.00000 -0.00004 -0.00004 2.07986 R10 2.63267 -0.00011 0.00000 -0.00032 -0.00032 2.63235 R11 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R12 2.81671 -0.00001 0.00000 -0.00001 -0.00001 2.81669 R13 2.08317 0.00000 0.00000 0.00002 0.00002 2.08318 R14 4.08575 0.00003 0.00000 0.00055 0.00055 4.08630 R15 2.12109 0.00000 0.00000 0.00001 0.00001 2.12109 R16 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R17 2.81415 0.00003 0.00000 0.00011 0.00011 2.81425 R18 2.66291 -0.00013 0.00000 -0.00077 -0.00076 2.66214 R19 2.30656 -0.00008 0.00000 -0.00005 -0.00005 2.30651 R20 2.66158 -0.00001 0.00000 0.00036 0.00036 2.66194 R21 2.06533 0.00000 0.00000 0.00000 0.00000 2.06532 R22 2.81413 0.00006 0.00000 0.00032 0.00032 2.81446 R23 2.06537 0.00000 0.00000 -0.00003 -0.00003 2.06533 R24 2.66236 0.00005 0.00000 0.00043 0.00043 2.66279 R25 2.30659 -0.00004 0.00000 -0.00009 -0.00009 2.30650 A1 1.98214 -0.00001 0.00000 -0.00035 -0.00035 1.98179 A2 1.92128 -0.00001 0.00000 0.00019 0.00019 1.92147 A3 1.87553 0.00000 0.00000 -0.00025 -0.00025 1.87527 A4 1.91879 0.00002 0.00000 0.00036 0.00036 1.91915 A5 1.90382 0.00000 0.00000 -0.00022 -0.00022 1.90360 A6 1.85757 0.00000 0.00000 0.00029 0.00029 1.85787 A7 2.09336 -0.00001 0.00000 -0.00087 -0.00088 2.09248 A8 2.02928 -0.00002 0.00000 -0.00053 -0.00053 2.02875 A9 1.65512 -0.00001 0.00000 0.00007 0.00007 1.65519 A10 2.09369 0.00003 0.00000 0.00068 0.00068 2.09437 A11 1.68765 0.00002 0.00000 0.00224 0.00224 1.68990 A12 1.71136 0.00000 0.00000 -0.00054 -0.00054 1.71082 A13 2.06341 -0.00003 0.00000 -0.00035 -0.00035 2.06307 A14 2.10715 0.00002 0.00000 0.00001 0.00001 2.10716 A15 2.10003 0.00001 0.00000 0.00029 0.00029 2.10032 A16 2.06328 0.00002 0.00000 -0.00005 -0.00005 2.06323 A17 2.10009 -0.00001 0.00000 0.00012 0.00012 2.10021 A18 2.10712 -0.00001 0.00000 0.00009 0.00009 2.10720 A19 2.09287 0.00002 0.00000 0.00074 0.00074 2.09361 A20 2.09371 -0.00001 0.00000 0.00052 0.00052 2.09423 A21 1.68829 0.00004 0.00000 0.00024 0.00024 1.68853 A22 2.02924 0.00000 0.00000 -0.00075 -0.00075 2.02850 A23 1.65564 -0.00005 0.00000 -0.00095 -0.00095 1.65469 A24 1.71149 0.00000 0.00000 -0.00066 -0.00066 1.71083 A25 1.98200 0.00001 0.00000 0.00001 0.00001 1.98201 A26 1.91874 0.00000 0.00000 0.00043 0.00043 1.91917 A27 1.90388 0.00000 0.00000 -0.00038 -0.00038 1.90350 A28 1.92140 -0.00001 0.00000 -0.00037 -0.00037 1.92103 A29 1.87540 -0.00001 0.00000 0.00032 0.00033 1.87573 A30 1.85772 0.00000 0.00000 -0.00003 -0.00003 1.85769 A31 1.90256 0.00006 0.00000 0.00040 0.00040 1.90296 A32 2.35202 0.00002 0.00000 0.00004 0.00004 2.35206 A33 2.02856 -0.00008 0.00000 -0.00043 -0.00043 2.02813 A34 1.74651 0.00001 0.00000 -0.00230 -0.00230 1.74421 A35 1.87737 -0.00001 0.00000 0.00059 0.00059 1.87795 A36 1.54626 -0.00001 0.00000 0.00117 0.00117 1.54743 A37 1.86753 -0.00002 0.00000 -0.00008 -0.00008 1.86745 A38 2.10312 0.00001 0.00000 0.00067 0.00067 2.10378 A39 2.20180 0.00001 0.00000 -0.00042 -0.00042 2.20137 A40 1.87785 0.00001 0.00000 -0.00074 -0.00074 1.87710 A41 1.74561 0.00000 0.00000 0.00167 0.00168 1.74728 A42 1.54718 -0.00001 0.00000 -0.00110 -0.00110 1.54608 A43 1.86756 -0.00002 0.00000 -0.00029 -0.00029 1.86727 A44 2.20142 0.00001 0.00000 0.00071 0.00071 2.20213 A45 2.10314 0.00002 0.00000 -0.00023 -0.00023 2.10292 A46 1.90269 0.00000 0.00000 0.00011 0.00011 1.90280 A47 2.35199 0.00001 0.00000 0.00004 0.00004 2.35203 A48 2.02847 -0.00001 0.00000 -0.00016 -0.00016 2.02831 A49 1.88439 -0.00002 0.00000 -0.00015 -0.00015 1.88424 D1 0.56055 -0.00001 0.00000 0.00539 0.00539 0.56594 D2 -2.96564 0.00000 0.00000 0.00356 0.00356 -2.96208 D3 -1.19501 -0.00001 0.00000 0.00289 0.00290 -1.19211 D4 2.72043 0.00000 0.00000 0.00576 0.00576 2.72619 D5 -0.80576 0.00001 0.00000 0.00393 0.00393 -0.80183 D6 0.96488 -0.00001 0.00000 0.00326 0.00326 0.96814 D7 -1.54669 0.00000 0.00000 0.00607 0.00606 -1.54062 D8 1.21031 0.00001 0.00000 0.00423 0.00423 1.21454 D9 2.98094 -0.00001 0.00000 0.00356 0.00357 2.98451 D10 0.00147 -0.00001 0.00000 -0.00594 -0.00594 -0.00447 D11 2.16273 -0.00001 0.00000 -0.00608 -0.00608 2.15664 D12 -2.08956 -0.00001 0.00000 -0.00609 -0.00609 -2.09565 D13 -2.15976 0.00000 0.00000 -0.00621 -0.00621 -2.16598 D14 0.00149 0.00000 0.00000 -0.00636 -0.00636 -0.00487 D15 2.03238 0.00000 0.00000 -0.00637 -0.00637 2.02602 D16 2.09271 -0.00001 0.00000 -0.00664 -0.00664 2.08607 D17 -2.02922 -0.00001 0.00000 -0.00678 -0.00678 -2.03601 D18 0.00167 -0.00001 0.00000 -0.00679 -0.00679 -0.00512 D19 -0.58671 -0.00001 0.00000 -0.00224 -0.00224 -0.58895 D20 2.72420 0.00000 0.00000 -0.00200 -0.00200 2.72219 D21 2.95369 -0.00001 0.00000 -0.00006 -0.00006 2.95364 D22 -0.01858 0.00001 0.00000 0.00018 0.00018 -0.01840 D23 1.15032 -0.00002 0.00000 -0.00099 -0.00099 1.14934 D24 -1.82195 -0.00001 0.00000 -0.00075 -0.00075 -1.82270 D25 3.05316 0.00000 0.00000 0.00333 0.00333 3.05649 D26 1.10583 0.00001 0.00000 0.00418 0.00418 1.11001 D27 -1.12257 0.00001 0.00000 0.00406 0.00406 -1.11851 D28 0.94223 0.00001 0.00000 0.00383 0.00383 0.94607 D29 -1.00509 0.00003 0.00000 0.00468 0.00468 -1.00042 D30 3.04969 0.00002 0.00000 0.00456 0.00456 3.05425 D31 -1.18062 -0.00002 0.00000 0.00272 0.00272 -1.17790 D32 -3.12794 -0.00001 0.00000 0.00356 0.00356 -3.12438 D33 0.92684 -0.00001 0.00000 0.00344 0.00344 0.93028 D34 -0.00025 0.00001 0.00000 -0.00019 -0.00019 -0.00044 D35 -2.97256 0.00000 0.00000 -0.00123 -0.00123 -2.97379 D36 2.97274 0.00000 0.00000 -0.00045 -0.00045 2.97229 D37 0.00043 -0.00001 0.00000 -0.00149 -0.00149 -0.00106 D38 0.58786 -0.00001 0.00000 -0.00053 -0.00053 0.58732 D39 -2.95401 0.00000 0.00000 0.00078 0.00078 -2.95323 D40 -1.15008 0.00002 0.00000 0.00028 0.00028 -1.14980 D41 -2.72373 0.00000 0.00000 0.00052 0.00052 -2.72321 D42 0.01759 0.00000 0.00000 0.00183 0.00183 0.01943 D43 1.82152 0.00002 0.00000 0.00133 0.00133 1.82286 D44 -0.56292 -0.00001 0.00000 0.00374 0.00374 -0.55918 D45 -2.72272 -0.00002 0.00000 0.00344 0.00345 -2.71927 D46 1.54423 -0.00001 0.00000 0.00349 0.00349 1.54773 D47 2.96466 -0.00001 0.00000 0.00221 0.00221 2.96686 D48 0.80485 -0.00002 0.00000 0.00191 0.00191 0.80677 D49 -1.21138 -0.00001 0.00000 0.00196 0.00196 -1.20942 D50 1.19361 0.00002 0.00000 0.00359 0.00359 1.19720 D51 -0.96619 0.00001 0.00000 0.00330 0.00329 -0.96290 D52 -2.98243 0.00002 0.00000 0.00334 0.00334 -2.97909 D53 1.00331 0.00001 0.00000 0.00405 0.00405 1.00736 D54 -0.94383 0.00003 0.00000 0.00392 0.00391 -0.93991 D55 -3.05142 0.00001 0.00000 0.00423 0.00423 -3.04719 D56 -1.10731 -0.00001 0.00000 0.00343 0.00343 -1.10389 D57 -3.05446 0.00002 0.00000 0.00329 0.00330 -3.05116 D58 1.12114 0.00000 0.00000 0.00361 0.00361 1.12474 D59 3.12637 0.00000 0.00000 0.00450 0.00450 3.13087 D60 1.17923 0.00003 0.00000 0.00436 0.00436 1.18359 D61 -0.92836 0.00001 0.00000 0.00467 0.00468 -0.92369 D62 -1.95014 0.00001 0.00000 0.00234 0.00235 -1.94779 D63 0.00484 0.00000 0.00000 0.00204 0.00204 0.00689 D64 2.68651 0.00001 0.00000 0.00221 0.00221 2.68872 D65 1.20159 0.00001 0.00000 0.00225 0.00226 1.20384 D66 -3.12662 0.00000 0.00000 0.00195 0.00195 -3.12466 D67 -0.44495 0.00001 0.00000 0.00212 0.00212 -0.44283 D68 -0.00799 -0.00001 0.00000 -0.00233 -0.00233 -0.01032 D69 3.12558 0.00000 0.00000 -0.00226 -0.00226 3.12332 D70 0.00092 0.00002 0.00000 -0.00477 -0.00477 -0.00385 D71 1.86360 0.00001 0.00000 -0.00331 -0.00331 1.86029 D72 -1.77207 0.00002 0.00000 -0.00305 -0.00305 -1.77512 D73 -1.86257 0.00001 0.00000 -0.00238 -0.00238 -1.86496 D74 0.00011 0.00000 0.00000 -0.00093 -0.00093 -0.00082 D75 2.64762 0.00001 0.00000 -0.00066 -0.00066 2.64696 D76 1.77248 0.00000 0.00000 -0.00294 -0.00294 1.76953 D77 -2.64803 -0.00001 0.00000 -0.00148 -0.00148 -2.64951 D78 -0.00051 0.00000 0.00000 -0.00122 -0.00122 -0.00173 D79 1.95013 -0.00001 0.00000 -0.00070 -0.00070 1.94943 D80 -1.20093 -0.00001 0.00000 -0.00184 -0.00184 -1.20278 D81 -0.00503 -0.00001 0.00000 -0.00047 -0.00047 -0.00550 D82 3.12710 -0.00001 0.00000 -0.00161 -0.00161 3.12549 D83 -2.68598 -0.00001 0.00000 -0.00104 -0.00104 -2.68702 D84 0.44615 -0.00002 0.00000 -0.00218 -0.00218 0.44396 D85 0.00806 0.00001 0.00000 0.00175 0.00175 0.00981 D86 -3.12604 0.00001 0.00000 0.00266 0.00265 -3.12338 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012358 0.001800 NO RMS Displacement 0.003326 0.001200 NO Predicted change in Energy=-7.679258D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067940 -0.650884 0.422533 2 6 0 -0.250107 -1.190842 0.861511 3 6 0 -1.416037 -0.788669 0.213127 4 6 0 -1.482642 0.518644 -0.275299 5 6 0 -0.380139 1.348973 -0.087050 6 6 0 0.995489 0.775431 -0.106548 7 1 0 1.808495 -0.710287 1.263851 8 1 0 -0.226782 -2.145838 1.411671 9 1 0 -2.315272 -1.423105 0.227945 10 1 0 -2.434732 0.924164 -0.650091 11 1 0 -0.460949 2.428218 -0.296640 12 1 0 1.695867 1.434734 0.471941 13 1 0 1.352847 0.790215 -1.174353 14 1 0 1.455194 -1.325971 -0.391391 15 6 0 -1.798606 -0.233663 3.026631 16 6 0 -0.432057 0.132219 2.561330 17 6 0 -0.503691 1.450227 2.069418 18 6 0 -1.914936 1.898385 2.229726 19 8 0 -2.666463 0.853187 2.802702 20 1 0 0.449205 -0.346450 2.995764 21 1 0 0.311117 2.178488 2.054825 22 8 0 -2.521575 2.930027 1.990054 23 8 0 -2.294998 -1.222373 3.542191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490471 0.000000 3 C 2.496593 1.393391 0.000000 4 C 2.891407 2.394540 1.397163 0.000000 5 C 2.521118 2.714284 2.394307 1.392982 0.000000 6 C 1.523007 2.520888 2.892068 2.497108 1.490531 7 H 1.122393 2.151895 3.392311 3.835471 3.294784 8 H 2.211241 1.102377 2.166274 3.394483 3.805704 9 H 3.475674 2.172616 1.100615 2.171846 3.395347 10 H 3.987481 3.395700 2.171792 1.100632 2.172287 11 H 3.512204 3.805701 3.394174 2.165822 1.102373 12 H 2.178654 3.291235 3.833334 3.391240 2.151656 13 H 2.169789 3.261716 3.476305 2.986980 2.120774 14 H 1.126135 2.120394 2.982968 3.470873 3.258281 15 C 3.895188 2.828743 2.893129 3.401256 3.769854 16 C 2.727213 2.161708 2.707454 3.049511 2.914979 17 C 3.097890 2.915234 3.048089 2.706269 2.162376 18 C 4.319984 3.766562 3.396443 2.892354 2.832826 19 O 4.676879 3.712823 3.311368 3.314731 3.718030 20 H 2.664025 2.399390 3.379017 3.896188 3.614694 21 H 3.352984 3.618198 3.896015 3.376704 2.398657 22 O 5.307038 4.838878 4.267128 3.467849 3.376365 23 O 4.622577 3.371738 3.470351 4.273674 4.842509 6 7 8 9 10 6 C 0.000000 7 H 2.178608 0.000000 8 H 3.511801 2.494997 0.000000 9 H 3.988306 4.311226 2.507058 0.000000 10 H 3.476201 4.933516 4.307065 2.508962 0.000000 11 H 2.211119 4.175610 4.888266 4.306552 2.506576 12 H 1.122434 2.289306 4.171350 4.931127 4.310625 13 H 1.126114 2.898959 4.219378 4.507807 3.826035 14 H 2.169874 1.801031 2.598510 3.822228 4.501283 15 C 4.317644 4.042987 2.955527 3.084536 3.906854 16 C 3.093409 2.722745 2.559960 3.377902 3.866667 17 C 2.727218 3.265420 3.666195 3.863792 3.376595 18 C 3.897405 4.647797 4.458117 3.898678 3.084257 19 O 4.677571 4.983750 4.108669 3.454594 3.461289 20 H 3.343858 2.231495 2.490804 4.057382 4.819109 21 H 2.666171 3.348553 4.404858 4.817352 4.053343 22 O 4.626852 5.703399 5.600447 4.700782 3.316835 23 O 5.303944 4.721411 3.109569 3.320382 4.711940 11 12 13 14 15 11 H 0.000000 12 H 2.495913 0.000000 13 H 2.596785 1.800931 0.000000 14 H 4.215983 2.902543 2.258705 0.000000 15 C 4.463079 4.639110 5.350538 4.843885 0.000000 16 C 3.666121 3.254252 4.192156 3.795601 1.489239 17 C 2.560572 2.718498 3.795314 4.195245 2.329924 18 C 2.962655 4.042608 4.847082 5.350186 2.279083 19 O 4.117151 4.980017 5.654714 5.651461 1.408745 20 H 4.400806 3.331136 4.415706 3.666646 2.250851 21 H 2.487537 2.230746 3.666074 4.424265 3.348703 22 O 3.118807 4.725186 5.440902 6.292812 3.406775 23 O 5.605994 5.693300 6.293097 5.435783 1.220554 16 17 18 19 20 16 C 0.000000 17 C 1.408635 0.000000 18 C 2.329857 1.489347 0.000000 19 O 2.360218 2.360454 1.409089 0.000000 20 H 1.092922 2.234766 3.348920 3.344218 0.000000 21 H 2.235190 1.092927 2.250413 3.343909 2.698101 22 O 3.538386 2.503590 1.220549 2.234873 4.535669 23 O 2.503509 3.538450 3.406778 2.234453 2.931974 21 22 23 21 H 0.000000 22 O 2.931407 0.000000 23 O 4.535410 4.438794 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401134 -0.764644 -0.513069 2 6 0 -1.301080 -1.356448 0.300044 3 6 0 -0.845247 -0.694269 1.438146 4 6 0 -0.847908 0.702887 1.434769 5 6 0 -1.305575 1.357825 0.293719 6 6 0 -2.401585 0.758350 -0.519345 7 1 0 -2.354143 -1.152098 -1.565418 8 1 0 -1.149242 -2.443433 0.196874 9 1 0 -0.347468 -1.247312 2.249140 10 1 0 -0.353068 1.261637 2.243671 11 1 0 -1.157353 2.444813 0.185481 12 1 0 -2.349689 1.137185 -1.574641 13 1 0 -3.377511 1.127601 -0.095843 14 1 0 -3.374641 -1.131056 -0.081553 15 6 0 1.466535 -1.139938 -0.243294 16 6 0 0.276755 -0.704224 -1.025859 17 6 0 0.277543 0.704411 -1.026379 18 6 0 1.467321 1.139145 -0.243058 19 8 0 2.154493 -0.000894 0.219152 20 1 0 -0.143935 -1.348672 -1.801866 21 1 0 -0.140852 1.349427 -1.803161 22 8 0 1.950631 2.218802 0.057761 23 8 0 1.949145 -2.219992 0.057246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577672 0.8580657 0.6510016 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 468.6224254837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000797 0.000083 -0.000063 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) = -0.515040241752E-01 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -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 0.000022035 0.000057120 -0.000069117 2 6 -0.000172372 0.000079021 -0.000011906 3 6 0.000184084 -0.000065256 0.000137910 4 6 -0.000077590 -0.000141694 -0.000038888 5 6 0.000126461 0.000156936 0.000165233 6 6 0.000013204 -0.000055505 -0.000039416 7 1 0.000008128 0.000017646 -0.000003009 8 1 -0.000063929 0.000000643 -0.000021138 9 1 0.000007467 -0.000000177 -0.000001002 10 1 -0.000005240 0.000006772 0.000018486 11 1 -0.000043159 -0.000004216 -0.000035079 12 1 0.000017688 -0.000020990 0.000001991 13 1 -0.000009756 0.000016914 -0.000001770 14 1 0.000021137 -0.000006740 0.000013060 15 6 0.000083454 -0.000069365 0.000004336 16 6 -0.000047419 0.000006195 -0.000114310 17 6 -0.000118242 -0.000033700 -0.000078089 18 6 0.000032031 -0.000038172 0.000037428 19 8 0.000033901 0.000227843 -0.000066258 20 1 -0.000021731 0.000001345 0.000045678 21 1 0.000012802 -0.000017946 0.000041143 22 8 -0.000006633 0.000001095 -0.000020282 23 8 0.000003679 -0.000117768 0.000034999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227843 RMS 0.000070448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222170 RMS 0.000034640 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 23 24 25 26 28 32 34 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06832 0.00077 0.00402 0.00817 0.00907 Eigenvalues --- 0.01111 0.01141 0.01393 0.01707 0.02240 Eigenvalues --- 0.02477 0.03071 0.03343 0.03549 0.03702 Eigenvalues --- 0.03783 0.03936 0.03954 0.04024 0.04433 Eigenvalues --- 0.04454 0.04543 0.04746 0.05373 0.05568 Eigenvalues --- 0.06313 0.06682 0.06924 0.07075 0.07643 Eigenvalues --- 0.08630 0.09893 0.10043 0.10441 0.11214 Eigenvalues --- 0.12219 0.14755 0.15306 0.17343 0.23906 Eigenvalues --- 0.28121 0.29037 0.30409 0.33048 0.34713 Eigenvalues --- 0.36551 0.39151 0.39841 0.40052 0.40165 Eigenvalues --- 0.40197 0.40770 0.41125 0.41297 0.41872 Eigenvalues --- 0.44341 0.45068 0.47818 0.52335 0.54386 Eigenvalues --- 0.65164 0.96285 0.982551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R7 D75 D77 D38 1 0.56660 0.53770 0.15507 -0.13786 -0.13716 D83 D44 D20 D72 D67 1 -0.13588 0.12479 0.11976 0.11747 0.11674 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05673 -0.01696 -0.00010 -0.06832 2 R2 0.00556 0.00102 0.00002 0.00077 3 R3 0.00282 0.00109 0.00002 0.00402 4 R4 0.00302 0.00240 -0.00002 0.00817 5 R5 0.02742 -0.09297 -0.00004 0.00907 6 R6 0.00174 -0.00452 -0.00002 0.01111 7 R7 -0.43512 0.53770 0.00002 0.01141 8 R8 -0.01799 0.08965 0.00002 0.01393 9 R9 0.00165 0.00294 0.00000 0.01707 10 R10 0.12572 -0.10176 0.00002 0.02240 11 R11 0.00165 0.00180 0.00000 0.02477 12 R12 -0.06259 -0.02007 -0.00001 0.03071 13 R13 0.00174 -0.00026 0.00000 0.03343 14 R14 -0.41459 0.56660 0.00003 0.03549 15 R15 0.00282 -0.00118 -0.00001 0.03702 16 R16 0.00302 0.00383 0.00001 0.03783 17 R17 0.00609 0.01009 0.00001 0.03936 18 R18 0.01454 -0.00157 -0.00001 0.03954 19 R19 -0.00204 -0.00878 0.00003 0.04024 20 R20 0.08671 -0.11006 0.00000 0.04433 21 R21 0.00123 -0.00820 0.00006 0.04454 22 R22 -0.01533 0.00416 0.00002 0.04543 23 R23 0.00123 -0.00716 0.00001 0.04746 24 R24 -0.00398 0.02706 -0.00003 0.05373 25 R25 -0.00204 0.00444 -0.00004 0.05568 26 A1 0.04828 0.02396 0.00002 0.06313 27 A2 -0.02417 -0.01090 -0.00001 0.06682 28 A3 -0.00405 -0.00771 -0.00002 0.06924 29 A4 -0.01187 0.01446 -0.00001 0.07075 30 A5 -0.01520 -0.02337 -0.00002 0.07643 31 A6 0.00466 0.00137 0.00002 0.08630 32 A7 0.00982 0.02095 -0.00003 0.09893 33 A8 -0.02912 -0.00729 -0.00007 0.10043 34 A9 -0.00989 -0.05473 0.00000 0.10441 35 A10 0.02873 0.03294 0.00003 0.11214 36 A11 -0.02639 -0.02731 0.00001 0.12219 37 A12 0.01199 -0.03876 0.00000 0.14755 38 A13 -0.04850 0.01919 -0.00001 0.15306 39 A14 0.02578 0.01531 0.00001 0.17343 40 A15 0.02112 -0.03559 0.00012 0.23906 41 A16 0.03737 0.01342 0.00015 0.28121 42 A17 -0.01762 -0.03012 -0.00008 0.29037 43 A18 -0.02106 0.02063 -0.00006 0.30409 44 A19 0.00039 0.04090 -0.00014 0.33048 45 A20 -0.02388 0.02609 -0.00003 0.34713 46 A21 -0.00330 -0.04397 0.00008 0.36551 47 A22 0.03291 -0.01239 0.00013 0.39151 48 A23 -0.02522 -0.06192 -0.00003 0.39841 49 A24 0.00462 -0.03550 -0.00001 0.40052 50 A25 -0.03847 0.00973 -0.00001 0.40165 51 A26 0.00733 0.02195 -0.00001 0.40197 52 A27 0.01615 -0.02885 0.00004 0.40770 53 A28 0.01974 0.01066 0.00001 0.41125 54 A29 0.00388 -0.01707 0.00000 0.41297 55 A30 -0.00684 0.00154 -0.00005 0.41872 56 A31 0.01327 -0.00255 -0.00004 0.44341 57 A32 -0.00219 0.00863 0.00007 0.45068 58 A33 -0.01123 -0.00611 -0.00020 0.47818 59 A34 0.08042 -0.02969 0.00005 0.52335 60 A35 0.00582 -0.02569 -0.00002 0.54386 61 A36 -0.07555 -0.08514 -0.00004 0.65164 62 A37 -0.03999 0.01542 0.00012 0.96285 63 A38 0.00038 0.01263 0.00001 0.98255 64 A39 0.04146 0.04395 0.000001000.00000 65 A40 0.04534 -0.01286 0.000001000.00000 66 A41 -0.08766 -0.02239 0.000001000.00000 67 A42 0.03587 -0.10291 0.000001000.00000 68 A43 0.02042 0.01916 0.000001000.00000 69 A44 -0.03493 0.05695 0.000001000.00000 70 A45 0.01294 -0.00511 0.000001000.00000 71 A46 -0.00920 -0.01011 0.000001000.00000 72 A47 0.00898 0.00082 0.000001000.00000 73 A48 0.00039 0.00948 0.000001000.00000 74 A49 0.01464 -0.02137 0.000001000.00000 75 D1 -0.00933 -0.10970 0.000001000.00000 76 D2 0.02257 0.02467 0.000001000.00000 77 D3 0.02557 -0.04895 0.000001000.00000 78 D4 -0.00819 -0.08157 0.000001000.00000 79 D5 0.02371 0.05280 0.000001000.00000 80 D6 0.02671 -0.02082 0.000001000.00000 81 D7 -0.01755 -0.08994 0.000001000.00000 82 D8 0.01435 0.04444 0.000001000.00000 83 D9 0.01735 -0.02918 0.000001000.00000 84 D10 -0.00812 -0.00790 0.000001000.00000 85 D11 -0.00464 0.03004 0.000001000.00000 86 D12 0.00058 0.02767 0.000001000.00000 87 D13 -0.00250 -0.02218 0.000001000.00000 88 D14 0.00098 0.01576 0.000001000.00000 89 D15 0.00620 0.01340 0.000001000.00000 90 D16 0.00737 -0.01853 0.000001000.00000 91 D17 0.01085 0.01941 0.000001000.00000 92 D18 0.01607 0.01704 0.000001000.00000 93 D19 0.09429 0.10902 0.000001000.00000 94 D20 0.10300 0.11976 0.000001000.00000 95 D21 0.07417 -0.02141 0.000001000.00000 96 D22 0.08288 -0.01067 0.000001000.00000 97 D23 0.06890 0.03287 0.000001000.00000 98 D24 0.07762 0.04361 0.000001000.00000 99 D25 -0.12133 0.00470 0.000001000.00000 100 D26 -0.11235 0.00805 0.000001000.00000 101 D27 -0.12909 -0.00090 0.000001000.00000 102 D28 -0.12498 -0.00164 0.000001000.00000 103 D29 -0.11600 0.00171 0.000001000.00000 104 D30 -0.13275 -0.00724 0.000001000.00000 105 D31 -0.15113 -0.02037 0.000001000.00000 106 D32 -0.14215 -0.01703 0.000001000.00000 107 D33 -0.15890 -0.02598 0.000001000.00000 108 D34 -0.09541 0.02121 0.000001000.00000 109 D35 -0.08470 -0.00703 0.000001000.00000 110 D36 -0.10358 0.01562 0.000001000.00000 111 D37 -0.09287 -0.01262 0.000001000.00000 112 D38 0.07483 -0.13716 0.000001000.00000 113 D39 0.10910 0.01582 0.000001000.00000 114 D40 0.10635 -0.04675 0.000001000.00000 115 D41 0.06445 -0.11390 0.000001000.00000 116 D42 0.09872 0.03908 0.000001000.00000 117 D43 0.09597 -0.02348 0.000001000.00000 118 D44 0.00242 0.12479 0.000001000.00000 119 D45 0.00574 0.08067 0.000001000.00000 120 D46 0.00137 0.08274 0.000001000.00000 121 D47 -0.01833 -0.03059 0.000001000.00000 122 D48 -0.01502 -0.07471 0.000001000.00000 123 D49 -0.01939 -0.07264 0.000001000.00000 124 D50 -0.01654 0.04398 0.000001000.00000 125 D51 -0.01323 -0.00015 0.000001000.00000 126 D52 -0.01760 0.00193 0.000001000.00000 127 D53 -0.10762 0.01111 0.000001000.00000 128 D54 -0.10837 0.00339 0.000001000.00000 129 D55 -0.12169 0.03016 0.000001000.00000 130 D56 -0.10272 -0.01155 0.000001000.00000 131 D57 -0.10346 -0.01928 0.000001000.00000 132 D58 -0.11679 0.00750 0.000001000.00000 133 D59 -0.13208 0.01960 0.000001000.00000 134 D60 -0.13282 0.01188 0.000001000.00000 135 D61 -0.14615 0.03865 0.000001000.00000 136 D62 0.07835 -0.00354 0.000001000.00000 137 D63 0.10441 -0.03865 0.000001000.00000 138 D64 0.11890 0.11225 0.000001000.00000 139 D65 0.09868 0.00095 0.000001000.00000 140 D66 0.12474 -0.03416 0.000001000.00000 141 D67 0.13923 0.11674 0.000001000.00000 142 D68 -0.09109 0.04971 0.000001000.00000 143 D69 -0.10715 0.04626 0.000001000.00000 144 D70 0.07337 -0.00250 0.000001000.00000 145 D71 0.00193 -0.02499 0.000001000.00000 146 D72 0.00554 0.11747 0.000001000.00000 147 D73 -0.00284 0.03509 0.000001000.00000 148 D74 -0.07428 0.01260 0.000001000.00000 149 D75 -0.07067 0.15507 0.000001000.00000 150 D76 -0.00242 -0.11537 0.000001000.00000 151 D77 -0.07386 -0.13786 0.000001000.00000 152 D78 -0.07025 0.00461 0.000001000.00000 153 D79 0.04200 0.00041 0.000001000.00000 154 D80 0.06334 0.02409 0.000001000.00000 155 D81 0.02123 0.01740 0.000001000.00000 156 D82 0.04257 0.04109 0.000001000.00000 157 D83 0.03435 -0.13588 0.000001000.00000 158 D84 0.05568 -0.11219 0.000001000.00000 159 D85 0.04446 -0.04183 0.000001000.00000 160 D86 0.02750 -0.06055 0.000001000.00000 RFO step: Lambda0=1.470779030D-07 Lambda=-1.72038172D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00288840 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81658 0.00008 0.00000 0.00011 0.00011 2.81670 R2 2.87807 -0.00004 0.00000 -0.00007 -0.00007 2.87800 R3 2.12102 0.00000 0.00000 0.00007 0.00007 2.12108 R4 2.12809 0.00000 0.00000 -0.00003 -0.00003 2.12805 R5 2.63313 -0.00022 0.00000 -0.00057 -0.00057 2.63255 R6 2.08319 -0.00001 0.00000 -0.00001 -0.00001 2.08318 R7 4.08504 -0.00005 0.00000 0.00128 0.00128 4.08631 R8 2.64025 -0.00001 0.00000 0.00012 0.00012 2.64038 R9 2.07986 -0.00001 0.00000 0.00003 0.00003 2.07989 R10 2.63235 0.00012 0.00000 0.00013 0.00014 2.63249 R11 2.07989 0.00000 0.00000 -0.00001 -0.00001 2.07989 R12 2.81669 0.00001 0.00000 -0.00001 -0.00001 2.81669 R13 2.08318 0.00001 0.00000 -0.00001 -0.00001 2.08317 R14 4.08630 -0.00007 0.00000 -0.00025 -0.00025 4.08605 R15 2.12109 0.00000 0.00000 -0.00002 -0.00002 2.12107 R16 2.12805 0.00000 0.00000 0.00001 0.00001 2.12806 R17 2.81425 -0.00005 0.00000 0.00000 0.00000 2.81425 R18 2.66214 0.00015 0.00000 0.00032 0.00032 2.66247 R19 2.30651 0.00011 0.00000 0.00001 0.00001 2.30653 R20 2.66194 -0.00001 0.00000 -0.00021 -0.00021 2.66172 R21 2.06532 0.00000 0.00000 0.00001 0.00001 2.06533 R22 2.81446 -0.00008 0.00000 -0.00018 -0.00018 2.81427 R23 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R24 2.66279 -0.00009 0.00000 -0.00022 -0.00022 2.66258 R25 2.30650 0.00001 0.00000 0.00003 0.00003 2.30653 A1 1.98179 0.00001 0.00000 0.00021 0.00020 1.98199 A2 1.92147 0.00002 0.00000 -0.00020 -0.00020 1.92127 A3 1.87527 -0.00001 0.00000 0.00022 0.00022 1.87550 A4 1.91915 -0.00003 0.00000 -0.00021 -0.00021 1.91894 A5 1.90360 0.00001 0.00000 0.00014 0.00014 1.90374 A6 1.85787 0.00000 0.00000 -0.00017 -0.00017 1.85770 A7 2.09248 0.00001 0.00000 0.00065 0.00065 2.09313 A8 2.02875 0.00003 0.00000 0.00019 0.00019 2.02895 A9 1.65519 0.00003 0.00000 -0.00013 -0.00013 1.65506 A10 2.09437 -0.00004 0.00000 -0.00037 -0.00037 2.09399 A11 1.68990 -0.00002 0.00000 -0.00134 -0.00134 1.68855 A12 1.71082 0.00000 0.00000 0.00032 0.00032 1.71114 A13 2.06307 0.00004 0.00000 0.00021 0.00020 2.06327 A14 2.10716 -0.00002 0.00000 -0.00003 -0.00003 2.10713 A15 2.10032 -0.00001 0.00000 -0.00017 -0.00017 2.10016 A16 2.06323 -0.00002 0.00000 0.00000 0.00000 2.06323 A17 2.10021 0.00001 0.00000 -0.00006 -0.00006 2.10015 A18 2.10720 0.00001 0.00000 -0.00001 -0.00001 2.10720 A19 2.09361 -0.00004 0.00000 -0.00061 -0.00061 2.09300 A20 2.09423 0.00002 0.00000 -0.00027 -0.00027 2.09396 A21 1.68853 -0.00005 0.00000 0.00021 0.00021 1.68874 A22 2.02850 0.00001 0.00000 0.00052 0.00052 2.02901 A23 1.65469 0.00006 0.00000 0.00054 0.00054 1.65523 A24 1.71083 0.00000 0.00000 0.00020 0.00021 1.71103 A25 1.98201 -0.00001 0.00000 -0.00004 -0.00004 1.98197 A26 1.91917 -0.00001 0.00000 -0.00021 -0.00021 1.91896 A27 1.90350 0.00002 0.00000 0.00021 0.00021 1.90371 A28 1.92103 0.00002 0.00000 0.00028 0.00028 1.92131 A29 1.87573 0.00000 0.00000 -0.00028 -0.00028 1.87545 A30 1.85769 0.00000 0.00000 0.00004 0.00004 1.85773 A31 1.90296 -0.00008 0.00000 -0.00017 -0.00017 1.90278 A32 2.35206 -0.00003 0.00000 -0.00002 -0.00002 2.35204 A33 2.02813 0.00010 0.00000 0.00019 0.00019 2.02832 A34 1.74421 -0.00003 0.00000 0.00176 0.00176 1.74597 A35 1.87795 0.00001 0.00000 -0.00046 -0.00047 1.87749 A36 1.54743 0.00002 0.00000 -0.00081 -0.00080 1.54663 A37 1.86745 0.00002 0.00000 0.00000 0.00000 1.86745 A38 2.10378 -0.00002 0.00000 -0.00048 -0.00048 2.10330 A39 2.20137 -0.00001 0.00000 0.00032 0.00032 2.20169 A40 1.87710 -0.00001 0.00000 0.00055 0.00054 1.87765 A41 1.74728 -0.00001 0.00000 -0.00161 -0.00161 1.74567 A42 1.54608 0.00002 0.00000 0.00070 0.00071 1.54679 A43 1.86727 0.00003 0.00000 0.00018 0.00018 1.86745 A44 2.20213 -0.00002 0.00000 -0.00039 -0.00039 2.20174 A45 2.10292 -0.00002 0.00000 0.00031 0.00031 2.10322 A46 1.90280 0.00000 0.00000 -0.00006 -0.00006 1.90274 A47 2.35203 0.00000 0.00000 -0.00001 -0.00001 2.35203 A48 2.02831 0.00000 0.00000 0.00007 0.00007 2.02838 A49 1.88424 0.00003 0.00000 0.00007 0.00007 1.88431 D1 0.56594 0.00002 0.00000 -0.00431 -0.00431 0.56163 D2 -2.96208 0.00000 0.00000 -0.00312 -0.00312 -2.96519 D3 -1.19211 0.00002 0.00000 -0.00278 -0.00278 -1.19490 D4 2.72619 0.00000 0.00000 -0.00459 -0.00459 2.72160 D5 -0.80183 -0.00002 0.00000 -0.00340 -0.00340 -0.80523 D6 0.96814 0.00001 0.00000 -0.00306 -0.00306 0.96507 D7 -1.54062 0.00000 0.00000 -0.00477 -0.00477 -1.54539 D8 1.21454 -0.00002 0.00000 -0.00358 -0.00357 1.21097 D9 2.98451 0.00001 0.00000 -0.00324 -0.00324 2.98126 D10 -0.00447 0.00001 0.00000 0.00514 0.00514 0.00068 D11 2.15664 0.00001 0.00000 0.00533 0.00533 2.16197 D12 -2.09565 0.00001 0.00000 0.00537 0.00537 -2.09028 D13 -2.16598 0.00000 0.00000 0.00542 0.00542 -2.16056 D14 -0.00487 0.00000 0.00000 0.00560 0.00560 0.00073 D15 2.02602 0.00000 0.00000 0.00565 0.00565 2.03167 D16 2.08607 0.00002 0.00000 0.00566 0.00566 2.09173 D17 -2.03601 0.00002 0.00000 0.00584 0.00584 -2.03016 D18 -0.00512 0.00001 0.00000 0.00589 0.00589 0.00077 D19 -0.58895 -0.00001 0.00000 0.00138 0.00138 -0.58757 D20 2.72219 -0.00001 0.00000 0.00137 0.00137 2.72357 D21 2.95364 0.00000 0.00000 0.00001 0.00001 2.95364 D22 -0.01840 -0.00001 0.00000 0.00000 0.00000 -0.01840 D23 1.14934 0.00002 0.00000 0.00056 0.00056 1.14989 D24 -1.82270 0.00001 0.00000 0.00055 0.00055 -1.82216 D25 3.05649 0.00000 0.00000 -0.00295 -0.00295 3.05354 D26 1.11001 -0.00002 0.00000 -0.00352 -0.00352 1.10648 D27 -1.11851 -0.00002 0.00000 -0.00346 -0.00346 -1.12197 D28 0.94607 -0.00001 0.00000 -0.00336 -0.00336 0.94270 D29 -1.00042 -0.00003 0.00000 -0.00393 -0.00393 -1.00435 D30 3.05425 -0.00003 0.00000 -0.00387 -0.00387 3.05038 D31 -1.17790 0.00003 0.00000 -0.00273 -0.00273 -1.18063 D32 -3.12438 0.00002 0.00000 -0.00330 -0.00330 -3.12768 D33 0.93028 0.00001 0.00000 -0.00323 -0.00323 0.92705 D34 -0.00044 -0.00001 0.00000 0.00044 0.00044 0.00000 D35 -2.97379 0.00001 0.00000 0.00091 0.00091 -2.97288 D36 2.97229 -0.00001 0.00000 0.00046 0.00046 2.97275 D37 -0.00106 0.00001 0.00000 0.00094 0.00094 -0.00013 D38 0.58732 0.00002 0.00000 0.00061 0.00061 0.58793 D39 -2.95323 0.00001 0.00000 -0.00032 -0.00032 -2.95354 D40 -1.14980 -0.00001 0.00000 -0.00001 -0.00001 -1.14981 D41 -2.72321 0.00001 0.00000 0.00013 0.00013 -2.72308 D42 0.01943 -0.00001 0.00000 -0.00080 -0.00080 0.01863 D43 1.82286 -0.00003 0.00000 -0.00049 -0.00049 1.82236 D44 -0.55918 0.00000 0.00000 -0.00356 -0.00355 -0.56273 D45 -2.71927 0.00002 0.00000 -0.00347 -0.00347 -2.72274 D46 1.54773 0.00001 0.00000 -0.00351 -0.00351 1.54421 D47 2.96686 0.00001 0.00000 -0.00250 -0.00250 2.96436 D48 0.80677 0.00003 0.00000 -0.00242 -0.00242 0.80435 D49 -1.20942 0.00002 0.00000 -0.00246 -0.00246 -1.21188 D50 1.19720 -0.00003 0.00000 -0.00310 -0.00311 1.19409 D51 -0.96290 -0.00001 0.00000 -0.00302 -0.00302 -0.96592 D52 -2.97909 -0.00002 0.00000 -0.00306 -0.00306 -2.98215 D53 1.00736 -0.00002 0.00000 -0.00367 -0.00367 1.00370 D54 -0.93991 -0.00005 0.00000 -0.00337 -0.00337 -0.94329 D55 -3.04719 -0.00003 0.00000 -0.00370 -0.00370 -3.05089 D56 -1.10389 0.00001 0.00000 -0.00318 -0.00318 -1.10706 D57 -3.05116 -0.00001 0.00000 -0.00288 -0.00288 -3.05405 D58 1.12474 0.00000 0.00000 -0.00321 -0.00321 1.12154 D59 3.13087 -0.00002 0.00000 -0.00385 -0.00385 3.12701 D60 1.18359 -0.00004 0.00000 -0.00356 -0.00356 1.18003 D61 -0.92369 -0.00003 0.00000 -0.00388 -0.00388 -0.92757 D62 -1.94779 -0.00001 0.00000 -0.00153 -0.00153 -1.94932 D63 0.00689 0.00000 0.00000 -0.00133 -0.00133 0.00555 D64 2.68872 -0.00001 0.00000 -0.00153 -0.00153 2.68718 D65 1.20384 -0.00001 0.00000 -0.00146 -0.00146 1.20239 D66 -3.12466 0.00000 0.00000 -0.00126 -0.00126 -3.12593 D67 -0.44283 -0.00001 0.00000 -0.00146 -0.00146 -0.44429 D68 -0.01032 0.00001 0.00000 0.00117 0.00117 -0.00916 D69 3.12332 0.00000 0.00000 0.00111 0.00111 3.12443 D70 -0.00385 -0.00002 0.00000 0.00424 0.00424 0.00039 D71 1.86029 -0.00002 0.00000 0.00273 0.00273 1.86301 D72 -1.77512 -0.00002 0.00000 0.00305 0.00305 -1.77207 D73 -1.86496 0.00000 0.00000 0.00246 0.00246 -1.86250 D74 -0.00082 0.00000 0.00000 0.00094 0.00094 0.00012 D75 2.64696 -0.00001 0.00000 0.00126 0.00126 2.64822 D76 1.76953 0.00001 0.00000 0.00295 0.00295 1.77249 D77 -2.64951 0.00001 0.00000 0.00143 0.00143 -2.64808 D78 -0.00173 0.00001 0.00000 0.00176 0.00176 0.00003 D79 1.94943 0.00000 0.00000 -0.00025 -0.00025 1.94917 D80 -1.20278 0.00001 0.00000 0.00024 0.00024 -1.20254 D81 -0.00550 0.00000 0.00000 -0.00026 -0.00026 -0.00575 D82 3.12549 0.00001 0.00000 0.00023 0.00023 3.12572 D83 -2.68702 0.00001 0.00000 -0.00033 -0.00033 -2.68734 D84 0.44396 0.00001 0.00000 0.00016 0.00016 0.44413 D85 0.00981 -0.00001 0.00000 -0.00058 -0.00058 0.00923 D86 -3.12338 -0.00001 0.00000 -0.00097 -0.00097 -3.12435 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.010615 0.001800 NO RMS Displacement 0.002888 0.001200 NO Predicted change in Energy=-7.866419D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069169 -0.649101 0.423143 2 6 0 -0.248399 -1.191577 0.860657 3 6 0 -1.414870 -0.790070 0.213486 4 6 0 -1.483321 0.517609 -0.273887 5 6 0 -0.381384 1.348938 -0.086201 6 6 0 0.994479 0.776080 -0.108574 7 1 0 1.808108 -0.705048 1.266165 8 1 0 -0.224192 -2.147090 1.409865 9 1 0 -2.313468 -1.425433 0.228327 10 1 0 -2.436353 0.922550 -0.646897 11 1 0 -0.463703 2.428168 -0.295238 12 1 0 1.696413 1.436654 0.466546 13 1 0 1.348457 0.789081 -1.177534 14 1 0 1.460006 -1.324756 -0.388571 15 6 0 -1.801540 -0.233082 3.025197 16 6 0 -0.433735 0.130463 2.561761 17 6 0 -0.502315 1.448703 2.070353 18 6 0 -1.912486 1.900074 2.230187 19 8 0 -2.666643 0.856360 2.802130 20 1 0 0.445797 -0.350169 2.997544 21 1 0 0.314415 2.174820 2.056254 22 8 0 -2.516652 2.933159 1.990406 23 8 0 -2.300615 -1.221504 3.538731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490531 0.000000 3 C 2.496853 1.393087 0.000000 4 C 2.891759 2.394481 1.397227 0.000000 5 C 2.521051 2.714487 2.394422 1.393053 0.000000 6 C 1.522972 2.521077 2.891627 2.496724 1.490526 7 H 1.122429 2.151829 3.391600 3.834079 3.292663 8 H 2.211418 1.102371 2.165765 3.394267 3.805934 9 H 3.476044 2.172336 1.100630 2.171814 3.395440 10 H 3.987952 3.395496 2.171809 1.100629 2.172345 11 H 3.512172 3.805917 3.394196 2.165712 1.102366 12 H 2.178462 3.293208 3.834373 3.391695 2.151852 13 H 2.169917 3.259935 3.473417 2.984835 2.120566 14 H 1.126118 2.120602 2.985511 3.474282 3.260488 15 C 3.896758 2.831289 2.892312 3.398346 3.768345 16 C 2.727660 2.162382 2.706363 3.048346 2.915326 17 C 3.095746 2.915290 3.048411 2.706431 2.162244 18 C 4.319024 3.768701 3.398761 2.892366 2.830844 19 O 4.677851 3.716352 3.313419 3.313139 3.715844 20 H 2.665613 2.399200 3.377361 3.895741 3.616721 21 H 3.348318 3.616468 3.895740 3.377538 2.399235 22 O 5.305376 4.840945 4.270105 3.468383 3.373636 23 O 4.624930 3.374103 3.468131 4.269490 4.840532 6 7 8 9 10 6 C 0.000000 7 H 2.178449 0.000000 8 H 3.512227 2.496073 0.000000 9 H 3.987816 4.310854 2.506371 0.000000 10 H 3.475897 4.931971 4.306578 2.508813 0.000000 11 H 2.211455 4.173266 4.888530 4.306506 2.506371 12 H 1.122423 2.288833 4.173943 4.932286 4.310895 13 H 1.126120 2.900926 4.217696 4.504466 3.824157 14 H 2.169936 1.800934 2.597523 3.824893 4.505412 15 C 4.319334 4.043081 2.959857 3.083222 3.901634 16 C 3.096338 2.720756 2.560864 3.376260 3.864371 17 C 2.727735 3.259358 3.666514 3.864453 3.376505 18 C 3.896616 4.643148 4.461256 3.902209 3.083440 19 O 4.677869 4.982026 4.113962 3.457713 3.457340 20 H 3.349247 2.231480 2.489686 4.054417 4.817525 21 H 2.665603 3.339012 4.403047 4.817563 4.054865 22 O 4.624581 5.697774 5.603689 4.705692 3.317282 23 O 5.305735 4.723653 3.114533 3.316705 4.704771 11 12 13 14 15 11 H 0.000000 12 H 2.495900 0.000000 13 H 2.597879 1.800951 0.000000 14 H 4.218270 2.900430 2.259029 0.000000 15 C 4.460644 4.644393 5.350724 4.845951 0.000000 16 C 3.666441 3.260919 4.194320 3.795837 1.489237 17 C 2.560637 2.721534 3.795949 4.193934 2.329830 18 C 2.958991 4.043432 4.845680 5.350806 2.279190 19 O 4.113054 4.982766 5.653608 5.653943 1.408917 20 H 4.403267 3.341067 4.420855 3.666635 2.250555 21 H 2.489813 2.232035 3.667001 4.420020 3.348747 22 O 3.113484 4.723515 5.438013 6.293106 3.406943 23 O 5.603005 5.699155 6.292960 5.438441 1.220562 16 17 18 19 20 16 C 0.000000 17 C 1.408524 0.000000 18 C 2.329843 1.489250 0.000000 19 O 2.360208 2.360229 1.408975 0.000000 20 H 1.092927 2.234846 3.348721 3.343827 0.000000 21 H 2.234874 1.092929 2.250517 3.343856 2.697935 22 O 3.538374 2.503508 1.220564 2.234835 4.535490 23 O 2.503503 3.538364 3.406932 2.234743 2.931704 21 22 23 21 H 0.000000 22 O 2.931613 0.000000 23 O 4.535542 4.439055 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401658 -0.761216 -0.516276 2 6 0 -1.303717 -1.357339 0.296649 3 6 0 -0.846289 -0.698996 1.435962 4 6 0 -0.846064 0.698231 1.436264 5 6 0 -1.303283 1.357148 0.297239 6 6 0 -2.401728 0.761756 -0.515531 7 1 0 -2.351987 -1.143617 -1.570387 8 1 0 -1.153895 -2.444373 0.191142 9 1 0 -0.349346 -1.255048 2.245431 10 1 0 -0.349044 1.253765 2.246040 11 1 0 -1.153027 2.444157 0.192147 12 1 0 -2.352867 1.145216 -1.569288 13 1 0 -3.376210 1.129516 -0.087415 14 1 0 -3.376424 -1.129512 -0.089275 15 6 0 1.467070 -1.139537 -0.243252 16 6 0 0.277324 -0.704287 -1.026124 17 6 0 0.277188 0.704237 -1.026060 18 6 0 1.466953 1.139652 -0.243284 19 8 0 2.154983 0.000064 0.218411 20 1 0 -0.142144 -1.348977 -1.802599 21 1 0 -0.142413 1.348959 -1.802438 22 8 0 1.949442 2.219622 0.057789 23 8 0 1.949648 -2.219433 0.057940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578159 0.8580713 0.6509469 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 468.6212207348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000727 -0.000041 0.000086 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) = -0.515047836919E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002874 0.000001105 -0.000016997 2 6 -0.000017148 0.000023724 0.000020868 3 6 0.000026331 -0.000012071 0.000007657 4 6 -0.000012139 -0.000023585 -0.000005579 5 6 0.000016800 0.000027037 0.000020873 6 6 0.000002862 -0.000015540 -0.000004540 7 1 0.000002812 0.000001990 -0.000001688 8 1 -0.000012345 0.000001726 -0.000004050 9 1 0.000000784 -0.000000623 -0.000002799 10 1 -0.000001350 0.000002641 0.000005604 11 1 -0.000006334 0.000001190 -0.000005849 12 1 0.000001832 -0.000003698 0.000003328 13 1 0.000001386 0.000005792 -0.000000196 14 1 -0.000000619 -0.000001098 0.000001259 15 6 0.000020597 -0.000017560 -0.000000124 16 6 -0.000004714 0.000005996 -0.000022589 17 6 -0.000024165 -0.000005537 -0.000002332 18 6 0.000006620 -0.000008888 -0.000002216 19 8 0.000002594 0.000039372 -0.000015656 20 1 -0.000002244 0.000001839 0.000007601 21 1 0.000003924 -0.000003343 0.000005659 22 8 -0.000002404 0.000007211 -0.000001434 23 8 -0.000000208 -0.000027683 0.000013202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039372 RMS 0.000012216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032906 RMS 0.000006212 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 22 23 24 25 26 28 32 34 35 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06861 0.00122 0.00382 0.00669 0.00883 Eigenvalues --- 0.01112 0.01173 0.01395 0.01700 0.02244 Eigenvalues --- 0.02475 0.03067 0.03341 0.03551 0.03703 Eigenvalues --- 0.03782 0.03934 0.03955 0.04037 0.04433 Eigenvalues --- 0.04505 0.04559 0.04739 0.05384 0.05578 Eigenvalues --- 0.06324 0.06686 0.06932 0.07077 0.07636 Eigenvalues --- 0.08633 0.09895 0.10059 0.10440 0.11223 Eigenvalues --- 0.12222 0.14754 0.15308 0.17333 0.23971 Eigenvalues --- 0.28208 0.29065 0.30423 0.33122 0.34718 Eigenvalues --- 0.36559 0.39206 0.39850 0.40052 0.40165 Eigenvalues --- 0.40201 0.40776 0.41124 0.41297 0.41886 Eigenvalues --- 0.44344 0.45079 0.47927 0.52331 0.54384 Eigenvalues --- 0.65152 0.96309 0.982671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R7 D75 D77 D38 1 0.56442 0.54025 0.14610 -0.14120 -0.13925 D44 D83 D20 D76 D41 1 0.12897 -0.12383 0.12182 -0.12048 -0.11998 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05680 -0.01722 -0.00002 -0.06861 2 R2 0.00558 0.00108 0.00000 0.00122 3 R3 0.00276 0.00122 0.00000 0.00382 4 R4 0.00295 0.00241 0.00000 0.00669 5 R5 0.02746 -0.09328 0.00000 0.00883 6 R6 0.00170 -0.00452 0.00000 0.01112 7 R7 -0.43536 0.54025 0.00001 0.01173 8 R8 -0.01799 0.09027 0.00000 0.01395 9 R9 0.00161 0.00294 0.00000 0.01700 10 R10 0.12587 -0.10228 0.00000 0.02244 11 R11 0.00161 0.00185 0.00000 0.02475 12 R12 -0.06266 -0.02034 0.00000 0.03067 13 R13 0.00170 -0.00035 0.00000 0.03341 14 R14 -0.41480 0.56442 0.00001 0.03551 15 R15 0.00276 -0.00104 0.00000 0.03703 16 R16 0.00295 0.00374 0.00000 0.03782 17 R17 0.00617 0.01006 0.00000 0.03934 18 R18 0.01460 -0.00114 0.00000 0.03955 19 R19 -0.00199 -0.00899 0.00000 0.04037 20 R20 0.08671 -0.11117 0.00000 0.04433 21 R21 0.00121 -0.00817 -0.00001 0.04505 22 R22 -0.01532 0.00424 0.00001 0.04559 23 R23 0.00121 -0.00694 0.00000 0.04739 24 R24 -0.00396 0.02642 -0.00001 0.05384 25 R25 -0.00199 0.00433 -0.00001 0.05578 26 A1 0.04835 0.02434 0.00000 0.06324 27 A2 -0.02414 -0.01075 0.00000 0.06686 28 A3 -0.00413 -0.00751 0.00000 0.06932 29 A4 -0.01193 0.01404 0.00000 0.07077 30 A5 -0.01523 -0.02289 0.00000 0.07636 31 A6 0.00471 0.00051 0.00000 0.08633 32 A7 0.00970 0.02126 -0.00001 0.09895 33 A8 -0.02917 -0.00460 -0.00002 0.10059 34 A9 -0.00968 -0.05398 0.00000 0.10440 35 A10 0.02872 0.03082 0.00001 0.11223 36 A11 -0.02637 -0.03222 0.00000 0.12222 37 A12 0.01216 -0.03703 0.00000 0.14754 38 A13 -0.04861 0.01981 0.00000 0.15308 39 A14 0.02584 0.01541 0.00000 0.17333 40 A15 0.02118 -0.03597 0.00003 0.23971 41 A16 0.03737 0.01398 0.00003 0.28208 42 A17 -0.01762 -0.03077 -0.00001 0.29065 43 A18 -0.02106 0.02015 -0.00001 0.30423 44 A19 0.00035 0.04138 -0.00003 0.33122 45 A20 -0.02396 0.02427 -0.00001 0.34718 46 A21 -0.00321 -0.04778 0.00000 0.36559 47 A22 0.03293 -0.01170 0.00002 0.39206 48 A23 -0.02511 -0.06038 0.00000 0.39850 49 A24 0.00476 -0.03094 0.00000 0.40052 50 A25 -0.03859 0.01057 0.00000 0.40165 51 A26 0.00740 0.02060 0.00000 0.40201 52 A27 0.01612 -0.02799 0.00000 0.40776 53 A28 0.01970 0.01060 0.00000 0.41124 54 A29 0.00399 -0.01736 0.00000 0.41297 55 A30 -0.00681 0.00151 -0.00001 0.41886 56 A31 0.01338 -0.00293 0.00000 0.44344 57 A32 -0.00235 0.00879 0.00001 0.45079 58 A33 -0.01118 -0.00589 -0.00003 0.47927 59 A34 0.08074 -0.02728 0.00001 0.52331 60 A35 0.00563 -0.02495 0.00000 0.54384 61 A36 -0.07535 -0.08808 -0.00001 0.65152 62 A37 -0.04004 0.01552 0.00003 0.96309 63 A38 0.00036 0.01224 0.00001 0.98267 64 A39 0.04139 0.04439 0.000001000.00000 65 A40 0.04529 -0.01259 0.000001000.00000 66 A41 -0.08764 -0.02105 0.000001000.00000 67 A42 0.03625 -0.09974 0.000001000.00000 68 A43 0.02051 0.01950 0.000001000.00000 69 A44 -0.03515 0.05582 0.000001000.00000 70 A45 0.01290 -0.00690 0.000001000.00000 71 A46 -0.00918 -0.01036 0.000001000.00000 72 A47 0.00886 0.00095 0.000001000.00000 73 A48 0.00048 0.00961 0.000001000.00000 74 A49 0.01461 -0.02118 0.000001000.00000 75 D1 -0.00908 -0.11164 0.000001000.00000 76 D2 0.02243 0.02520 0.000001000.00000 77 D3 0.02572 -0.04559 0.000001000.00000 78 D4 -0.00794 -0.08366 0.000001000.00000 79 D5 0.02356 0.05317 0.000001000.00000 80 D6 0.02685 -0.01762 0.000001000.00000 81 D7 -0.01728 -0.09285 0.000001000.00000 82 D8 0.01423 0.04398 0.000001000.00000 83 D9 0.01752 -0.02681 0.000001000.00000 84 D10 -0.00822 -0.00994 0.000001000.00000 85 D11 -0.00482 0.02750 0.000001000.00000 86 D12 0.00045 0.02485 0.000001000.00000 87 D13 -0.00264 -0.02437 0.000001000.00000 88 D14 0.00076 0.01307 0.000001000.00000 89 D15 0.00603 0.01042 0.000001000.00000 90 D16 0.00722 -0.01973 0.000001000.00000 91 D17 0.01061 0.01771 0.000001000.00000 92 D18 0.01588 0.01506 0.000001000.00000 93 D19 0.09408 0.11328 0.000001000.00000 94 D20 0.10273 0.12182 0.000001000.00000 95 D21 0.07433 -0.02077 0.000001000.00000 96 D22 0.08299 -0.01224 0.000001000.00000 97 D23 0.06890 0.03507 0.000001000.00000 98 D24 0.07756 0.04360 0.000001000.00000 99 D25 -0.12104 0.00597 0.000001000.00000 100 D26 -0.11210 0.00803 0.000001000.00000 101 D27 -0.12888 -0.00054 0.000001000.00000 102 D28 -0.12466 -0.00010 0.000001000.00000 103 D29 -0.11572 0.00196 0.000001000.00000 104 D30 -0.13249 -0.00661 0.000001000.00000 105 D31 -0.15082 -0.01593 0.000001000.00000 106 D32 -0.14189 -0.01387 0.000001000.00000 107 D33 -0.15866 -0.02245 0.000001000.00000 108 D34 -0.09558 0.01909 0.000001000.00000 109 D35 -0.08490 -0.00521 0.000001000.00000 110 D36 -0.10369 0.01574 0.000001000.00000 111 D37 -0.09301 -0.00856 0.000001000.00000 112 D38 0.07527 -0.13925 0.000001000.00000 113 D39 0.10917 0.01149 0.000001000.00000 114 D40 0.10661 -0.04851 0.000001000.00000 115 D41 0.06492 -0.11998 0.000001000.00000 116 D42 0.09882 0.03076 0.000001000.00000 117 D43 0.09627 -0.02924 0.000001000.00000 118 D44 0.00226 0.12897 0.000001000.00000 119 D45 0.00561 0.08603 0.000001000.00000 120 D46 0.00118 0.08834 0.000001000.00000 121 D47 -0.01809 -0.02378 0.000001000.00000 122 D48 -0.01474 -0.06672 0.000001000.00000 123 D49 -0.01917 -0.06441 0.000001000.00000 124 D50 -0.01654 0.04479 0.000001000.00000 125 D51 -0.01319 0.00186 0.000001000.00000 126 D52 -0.01762 0.00416 0.000001000.00000 127 D53 -0.10742 0.01358 0.000001000.00000 128 D54 -0.10819 0.00483 0.000001000.00000 129 D55 -0.12149 0.03257 0.000001000.00000 130 D56 -0.10248 -0.00916 0.000001000.00000 131 D57 -0.10325 -0.01791 0.000001000.00000 132 D58 -0.11656 0.00983 0.000001000.00000 133 D59 -0.13191 0.02029 0.000001000.00000 134 D60 -0.13268 0.01153 0.000001000.00000 135 D61 -0.14599 0.03927 0.000001000.00000 136 D62 0.07853 -0.00678 0.000001000.00000 137 D63 0.10449 -0.04009 0.000001000.00000 138 D64 0.11870 0.11109 0.000001000.00000 139 D65 0.09885 -0.00269 0.000001000.00000 140 D66 0.12480 -0.03600 0.000001000.00000 141 D67 0.13902 0.11518 0.000001000.00000 142 D68 -0.09098 0.05549 0.000001000.00000 143 D69 -0.10704 0.05235 0.000001000.00000 144 D70 0.07342 -0.00448 0.000001000.00000 145 D71 0.00201 -0.02520 0.000001000.00000 146 D72 0.00528 0.11155 0.000001000.00000 147 D73 -0.00306 0.03007 0.000001000.00000 148 D74 -0.07446 0.00935 0.000001000.00000 149 D75 -0.07120 0.14610 0.000001000.00000 150 D76 -0.00234 -0.12048 0.000001000.00000 151 D77 -0.07375 -0.14120 0.000001000.00000 152 D78 -0.07048 -0.00445 0.000001000.00000 153 D79 0.04220 0.00829 0.000001000.00000 154 D80 0.06358 0.03432 0.000001000.00000 155 D81 0.02146 0.02435 0.000001000.00000 156 D82 0.04284 0.05038 0.000001000.00000 157 D83 0.03494 -0.12383 0.000001000.00000 158 D84 0.05632 -0.09780 0.000001000.00000 159 D85 0.04428 -0.04967 0.000001000.00000 160 D86 0.02729 -0.07024 0.000001000.00000 RFO step: Lambda0=5.649424463D-09 Lambda=-4.82230580D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033953 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81670 0.00000 0.00000 0.00001 0.00001 2.81670 R2 2.87800 -0.00001 0.00000 -0.00002 -0.00002 2.87798 R3 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R4 2.12805 0.00000 0.00000 0.00000 0.00000 2.12806 R5 2.63255 -0.00003 0.00000 -0.00010 -0.00010 2.63245 R6 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R7 4.08631 -0.00001 0.00000 0.00003 0.00003 4.08634 R8 2.64038 0.00000 0.00000 0.00003 0.00003 2.64041 R9 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R10 2.63249 0.00002 0.00000 -0.00001 -0.00001 2.63248 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.81669 0.00000 0.00000 0.00002 0.00002 2.81670 R13 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R14 4.08605 -0.00001 0.00000 0.00034 0.00034 4.08639 R15 2.12107 0.00000 0.00000 0.00001 0.00001 2.12108 R16 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R17 2.81425 -0.00001 0.00000 -0.00001 -0.00001 2.81424 R18 2.66247 0.00003 0.00000 0.00012 0.00012 2.66259 R19 2.30653 0.00003 0.00000 0.00002 0.00002 2.30655 R20 2.66172 0.00000 0.00000 -0.00007 -0.00007 2.66166 R21 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R22 2.81427 -0.00001 0.00000 -0.00005 -0.00005 2.81422 R23 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R24 2.66258 -0.00001 0.00000 -0.00004 -0.00004 2.66254 R25 2.30653 0.00001 0.00000 0.00001 0.00001 2.30655 A1 1.98199 0.00000 0.00000 -0.00001 -0.00001 1.98198 A2 1.92127 0.00000 0.00000 0.00006 0.00006 1.92133 A3 1.87550 0.00000 0.00000 -0.00005 -0.00005 1.87544 A4 1.91894 -0.00001 0.00000 -0.00003 -0.00003 1.91890 A5 1.90374 0.00000 0.00000 0.00004 0.00004 1.90378 A6 1.85770 0.00000 0.00000 0.00000 0.00000 1.85770 A7 2.09313 0.00000 0.00000 -0.00009 -0.00009 2.09304 A8 2.02895 0.00000 0.00000 0.00015 0.00015 2.02910 A9 1.65506 0.00001 0.00000 0.00016 0.00016 1.65522 A10 2.09399 -0.00001 0.00000 -0.00011 -0.00011 2.09388 A11 1.68855 0.00000 0.00000 -0.00001 -0.00001 1.68855 A12 1.71114 0.00000 0.00000 -0.00002 -0.00002 1.71112 A13 2.06327 0.00000 0.00000 0.00001 0.00001 2.06328 A14 2.10713 0.00000 0.00000 0.00004 0.00004 2.10717 A15 2.10016 0.00000 0.00000 -0.00005 -0.00005 2.10011 A16 2.06323 0.00000 0.00000 0.00004 0.00004 2.06327 A17 2.10015 0.00000 0.00000 -0.00002 -0.00002 2.10013 A18 2.10720 0.00000 0.00000 -0.00004 -0.00004 2.10716 A19 2.09300 -0.00001 0.00000 0.00004 0.00004 2.09304 A20 2.09396 0.00000 0.00000 -0.00004 -0.00004 2.09392 A21 1.68874 -0.00001 0.00000 -0.00018 -0.00018 1.68856 A22 2.02901 0.00000 0.00000 0.00006 0.00006 2.02908 A23 1.65523 0.00001 0.00000 -0.00004 -0.00004 1.65518 A24 1.71103 0.00000 0.00000 0.00007 0.00007 1.71110 A25 1.98197 0.00000 0.00000 0.00005 0.00005 1.98202 A26 1.91896 0.00000 0.00000 -0.00008 -0.00008 1.91889 A27 1.90371 0.00001 0.00000 0.00007 0.00007 1.90378 A28 1.92131 0.00000 0.00000 -0.00002 -0.00002 1.92130 A29 1.87545 0.00000 0.00000 0.00000 0.00000 1.87545 A30 1.85773 0.00000 0.00000 -0.00003 -0.00003 1.85770 A31 1.90278 -0.00002 0.00000 -0.00008 -0.00008 1.90271 A32 2.35204 -0.00001 0.00000 -0.00003 -0.00003 2.35201 A33 2.02832 0.00002 0.00000 0.00011 0.00011 2.02843 A34 1.74597 -0.00001 0.00000 -0.00029 -0.00029 1.74568 A35 1.87749 0.00000 0.00000 0.00012 0.00012 1.87761 A36 1.54663 0.00001 0.00000 0.00007 0.00007 1.54670 A37 1.86745 0.00001 0.00000 0.00004 0.00004 1.86748 A38 2.10330 -0.00001 0.00000 -0.00005 -0.00005 2.10326 A39 2.20169 0.00000 0.00000 0.00004 0.00004 2.20173 A40 1.87765 0.00000 0.00000 -0.00011 -0.00011 1.87754 A41 1.74567 0.00000 0.00000 0.00008 0.00008 1.74575 A42 1.54679 0.00000 0.00000 -0.00010 -0.00010 1.54669 A43 1.86745 0.00001 0.00000 0.00003 0.00003 1.86748 A44 2.20174 -0.00001 0.00000 -0.00003 -0.00003 2.20171 A45 2.10322 0.00000 0.00000 0.00007 0.00007 2.10330 A46 1.90274 0.00000 0.00000 -0.00001 -0.00001 1.90273 A47 2.35203 0.00000 0.00000 -0.00001 -0.00001 2.35202 A48 2.02838 0.00000 0.00000 0.00002 0.00002 2.02839 A49 1.88431 0.00001 0.00000 0.00002 0.00002 1.88433 D1 0.56163 0.00001 0.00000 0.00059 0.00059 0.56222 D2 -2.96519 0.00000 0.00000 0.00043 0.00043 -2.96477 D3 -1.19490 0.00001 0.00000 0.00052 0.00052 -1.19438 D4 2.72160 0.00000 0.00000 0.00058 0.00058 2.72218 D5 -0.80523 0.00000 0.00000 0.00042 0.00042 -0.80481 D6 0.96507 0.00000 0.00000 0.00051 0.00051 0.96558 D7 -1.54539 0.00000 0.00000 0.00058 0.00058 -1.54481 D8 1.21097 0.00000 0.00000 0.00042 0.00042 1.21139 D9 2.98126 0.00000 0.00000 0.00051 0.00051 2.98178 D10 0.00068 0.00000 0.00000 -0.00078 -0.00078 -0.00010 D11 2.16197 0.00000 0.00000 -0.00082 -0.00082 2.16115 D12 -2.09028 0.00000 0.00000 -0.00086 -0.00086 -2.09114 D13 -2.16056 0.00000 0.00000 -0.00082 -0.00082 -2.16138 D14 0.00073 0.00000 0.00000 -0.00086 -0.00086 -0.00013 D15 2.03167 0.00000 0.00000 -0.00090 -0.00090 2.03077 D16 2.09173 0.00000 0.00000 -0.00082 -0.00082 2.09090 D17 -2.03016 0.00000 0.00000 -0.00087 -0.00087 -2.03103 D18 0.00077 0.00000 0.00000 -0.00090 -0.00090 -0.00014 D19 -0.58757 -0.00001 0.00000 -0.00015 -0.00015 -0.58772 D20 2.72357 -0.00001 0.00000 -0.00014 -0.00014 2.72342 D21 2.95364 0.00000 0.00000 -0.00004 -0.00004 2.95360 D22 -0.01840 0.00000 0.00000 -0.00003 -0.00003 -0.01844 D23 1.14989 0.00000 0.00000 0.00001 0.00001 1.14991 D24 -1.82216 0.00000 0.00000 0.00002 0.00002 -1.82213 D25 3.05354 0.00000 0.00000 0.00021 0.00021 3.05375 D26 1.10648 0.00000 0.00000 0.00025 0.00025 1.10674 D27 -1.12197 0.00000 0.00000 0.00016 0.00016 -1.12182 D28 0.94270 0.00000 0.00000 0.00028 0.00028 0.94298 D29 -1.00435 0.00000 0.00000 0.00032 0.00032 -1.00403 D30 3.05038 0.00000 0.00000 0.00022 0.00022 3.05060 D31 -1.18063 0.00001 0.00000 0.00040 0.00040 -1.18023 D32 -3.12768 0.00000 0.00000 0.00044 0.00044 -3.12724 D33 0.92705 0.00000 0.00000 0.00034 0.00034 0.92739 D34 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D35 -2.97288 0.00000 0.00000 0.00006 0.00006 -2.97282 D36 2.97275 0.00000 0.00000 -0.00004 -0.00004 2.97272 D37 -0.00013 0.00000 0.00000 0.00006 0.00006 -0.00007 D38 0.58793 0.00000 0.00000 -0.00022 -0.00022 0.58771 D39 -2.95354 0.00000 0.00000 -0.00003 -0.00003 -2.95357 D40 -1.14981 0.00000 0.00000 -0.00007 -0.00007 -1.14988 D41 -2.72308 0.00000 0.00000 -0.00031 -0.00031 -2.72340 D42 0.01863 0.00000 0.00000 -0.00012 -0.00012 0.01851 D43 1.82236 0.00000 0.00000 -0.00016 -0.00016 1.82220 D44 -0.56273 0.00000 0.00000 0.00066 0.00066 -0.56207 D45 -2.72274 0.00000 0.00000 0.00074 0.00074 -2.72201 D46 1.54421 0.00000 0.00000 0.00078 0.00078 1.54499 D47 2.96436 0.00000 0.00000 0.00050 0.00050 2.96487 D48 0.80435 0.00000 0.00000 0.00058 0.00058 0.80493 D49 -1.21188 0.00000 0.00000 0.00062 0.00062 -1.21126 D50 1.19409 -0.00001 0.00000 0.00044 0.00044 1.19453 D51 -0.96592 0.00000 0.00000 0.00051 0.00051 -0.96541 D52 -2.98215 0.00000 0.00000 0.00055 0.00055 -2.98160 D53 1.00370 0.00000 0.00000 0.00034 0.00034 1.00404 D54 -0.94329 -0.00001 0.00000 0.00032 0.00032 -0.94297 D55 -3.05089 -0.00001 0.00000 0.00025 0.00025 -3.05063 D56 -1.10706 0.00001 0.00000 0.00034 0.00034 -1.10672 D57 -3.05405 0.00000 0.00000 0.00031 0.00031 -3.05373 D58 1.12154 0.00000 0.00000 0.00025 0.00025 1.12179 D59 3.12701 0.00000 0.00000 0.00027 0.00027 3.12729 D60 1.18003 -0.00001 0.00000 0.00024 0.00024 1.18028 D61 -0.92757 0.00000 0.00000 0.00018 0.00018 -0.92739 D62 -1.94932 0.00000 0.00000 0.00013 0.00013 -1.94919 D63 0.00555 0.00000 0.00000 0.00016 0.00016 0.00571 D64 2.68718 0.00000 0.00000 0.00023 0.00023 2.68742 D65 1.20239 0.00000 0.00000 0.00024 0.00024 1.20262 D66 -3.12593 0.00000 0.00000 0.00027 0.00027 -3.12566 D67 -0.44429 0.00000 0.00000 0.00034 0.00034 -0.44395 D68 -0.00916 0.00000 0.00000 -0.00017 -0.00017 -0.00933 D69 3.12443 0.00000 0.00000 -0.00025 -0.00025 3.12418 D70 0.00039 0.00000 0.00000 -0.00040 -0.00040 -0.00001 D71 1.86301 -0.00001 0.00000 -0.00034 -0.00034 1.86267 D72 -1.77207 -0.00001 0.00000 -0.00017 -0.00017 -1.77224 D73 -1.86250 0.00000 0.00000 -0.00014 -0.00014 -1.86264 D74 0.00012 0.00000 0.00000 -0.00008 -0.00008 0.00003 D75 2.64822 0.00000 0.00000 0.00009 0.00009 2.64832 D76 1.77249 0.00000 0.00000 -0.00019 -0.00019 1.77230 D77 -2.64808 0.00000 0.00000 -0.00013 -0.00013 -2.64821 D78 0.00003 0.00000 0.00000 0.00004 0.00004 0.00007 D79 1.94917 0.00000 0.00000 -0.00010 -0.00010 1.94907 D80 -1.20254 0.00000 0.00000 -0.00016 -0.00016 -1.20270 D81 -0.00575 0.00000 0.00000 -0.00002 -0.00002 -0.00577 D82 3.12572 0.00000 0.00000 -0.00008 -0.00008 3.12564 D83 -2.68734 0.00000 0.00000 -0.00015 -0.00015 -2.68749 D84 0.44413 0.00000 0.00000 -0.00021 -0.00021 0.44392 D85 0.00923 0.00000 0.00000 0.00012 0.00012 0.00935 D86 -3.12435 0.00000 0.00000 0.00017 0.00017 -3.12419 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001380 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-2.128624D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 1.4768 1.563 -DE/DX = 0.0 ! ! R2 R(1,6) 1.523 1.5438 1.5609 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1224 1.07 1.07 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1261 1.07 1.07 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3931 1.4545 1.5427 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1024 1.07 1.07 -DE/DX = 0.0 ! ! R7 R(2,16) 2.1624 2.3114 1.4988 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3972 1.4006 1.3603 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1006 1.07 1.07 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3931 1.341 1.5404 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1006 1.07 1.07 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4905 1.5897 1.5044 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1024 1.07 1.07 -DE/DX = 0.0 ! ! R14 R(5,17) 2.1622 2.3351 1.5591 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1224 1.07 1.07 -DE/DX = 0.0 ! ! R16 R(6,13) 1.1261 1.07 1.07 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4892 1.5254 1.5322 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4089 1.4314 1.4589 -DE/DX = 0.0 ! ! R19 R(15,23) 1.2206 1.2584 1.2584 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4085 1.3551 1.5145 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0929 1.07 1.07 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4892 1.5422 1.5254 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0929 1.07 1.07 -DE/DX = 0.0 ! ! R24 R(18,19) 1.409 1.4512 1.4548 -DE/DX = 0.0 ! ! R25 R(18,22) 1.2206 1.2584 1.2584 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5599 103.8372 109.3607 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.0807 116.1116 113.8346 -DE/DX = 0.0 ! ! A3 A(2,1,14) 107.458 105.9558 105.0962 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.9471 110.2404 107.905 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.0762 111.8377 111.0561 -DE/DX = 0.0 ! ! A6 A(7,1,14) 106.4383 108.7852 109.6115 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.9277 103.1238 104.9209 -DE/DX = 0.0 ! ! A8 A(1,2,8) 116.2501 113.5673 110.3761 -DE/DX = 0.0 ! ! A9 A(1,2,16) 94.8281 110.7344 107.7885 -DE/DX = 0.0 ! ! A10 A(3,2,8) 119.9769 108.3871 111.445 -DE/DX = 0.0 ! ! A11 A(3,2,16) 96.7469 111.3966 109.3075 -DE/DX = 0.0 ! ! A12 A(8,2,16) 98.0413 109.4924 112.6549 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.2168 118.9343 111.1467 -DE/DX = 0.0 ! ! A14 A(2,3,9) 120.7295 120.5233 124.3809 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.3301 120.5371 124.4669 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.2144 108.9466 110.8309 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.3296 125.5328 124.6306 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.7334 125.5178 124.5307 -DE/DX = 0.0 ! ! A19 A(4,5,6) 119.9201 111.0085 109.6077 -DE/DX = 0.0 ! ! A20 A(4,5,11) 119.9752 113.7694 111.3135 -DE/DX = 0.0 ! ! A21 A(4,5,17) 96.7576 106.6153 105.7695 -DE/DX = 0.0 ! ! A22 A(6,5,11) 116.254 107.7332 113.0707 -DE/DX = 0.0 ! ! A23 A(6,5,17) 94.8375 107.8266 106.4894 -DE/DX = 0.0 ! ! A24 A(11,5,17) 98.0351 109.7431 110.227 -DE/DX = 0.0 ! ! A25 A(1,6,5) 113.5584 111.1719 104.7637 -DE/DX = 0.0 ! ! A26 A(1,6,12) 109.9484 110.9336 112.9504 -DE/DX = 0.0 ! ! A27 A(1,6,13) 109.0746 106.997 108.6499 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.0832 104.4428 106.287 -DE/DX = 0.0 ! ! A29 A(5,6,13) 107.4554 113.4491 115.3036 -DE/DX = 0.0 ! ! A30 A(12,6,13) 106.4401 109.9003 108.9533 -DE/DX = 0.0 ! ! A31 A(16,15,19) 109.0215 111.2256 112.4371 -DE/DX = 0.0 ! ! A32 A(16,15,23) 134.7621 124.3718 123.765 -DE/DX = 0.0 ! ! A33 A(19,15,23) 116.2143 124.3724 123.7887 -DE/DX = 0.0 ! ! A34 A(2,16,15) 100.0368 103.7346 116.0473 -DE/DX = 0.0 ! ! A35 A(2,16,17) 107.5722 101.1522 105.6515 -DE/DX = 0.0 ! ! A36 A(2,16,20) 88.6152 118.0325 105.9897 -DE/DX = 0.0 ! ! A37 A(15,16,17) 106.9967 109.1412 101.1872 -DE/DX = 0.0 ! ! A38 A(15,16,20) 120.5104 112.9727 112.6033 -DE/DX = 0.0 ! ! A39 A(17,16,20) 126.1478 110.866 115.4729 -DE/DX = 0.0 ! ! A40 A(5,17,16) 107.5813 100.5713 110.879 -DE/DX = 0.0 ! ! A41 A(5,17,18) 100.0196 123.0072 110.2329 -DE/DX = 0.0 ! ! A42 A(5,17,21) 88.6244 105.1532 112.1075 -DE/DX = 0.0 ! ! A43 A(16,17,18) 106.9969 102.7343 102.7034 -DE/DX = 0.0 ! ! A44 A(16,17,21) 126.1504 118.4594 110.2016 -DE/DX = 0.0 ! ! A45 A(18,17,21) 120.5058 107.7725 110.3295 -DE/DX = 0.0 ! ! A46 A(17,18,19) 109.019 112.4801 111.694 -DE/DX = 0.0 ! ! A47 A(17,18,22) 134.7612 123.7994 124.1378 -DE/DX = 0.0 ! ! A48 A(19,18,22) 116.2176 123.7021 124.1558 -DE/DX = 0.0 ! ! A49 A(15,19,18) 107.9631 100.7134 102.6668 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 32.1792 68.6647 71.791 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.8931 -174.2659 -168.0372 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -68.4625 -50.5974 -44.6228 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 155.9362 -170.1688 -167.4463 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -46.1361 -53.0994 -47.2745 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 55.2945 70.5691 76.1398 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -88.5445 -49.2962 -47.498 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 69.3832 67.7731 72.6738 -DE/DX = 0.0 ! ! D9 D(14,1,2,16) 170.8138 -168.5584 -163.9118 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0388 -24.416 -27.032 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 123.8718 91.3393 88.2167 -DE/DX = 0.0 ! ! D12 D(2,1,6,13) -119.7642 -148.7919 -150.7736 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -123.7909 -149.4407 -151.3405 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 0.0421 -33.6855 -36.0917 -DE/DX = 0.0 ! ! D15 D(7,1,6,13) 116.406 86.1833 84.918 -DE/DX = 0.0 ! ! D16 D(14,1,6,5) 119.8471 89.3939 88.5042 -DE/DX = 0.0 ! ! D17 D(14,1,6,12) -116.3199 -154.8508 -156.2471 -DE/DX = 0.0 ! ! D18 D(14,1,6,13) 0.0441 -34.982 -35.2374 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -33.6653 -58.7142 -39.9519 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 156.0488 120.4535 139.2332 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) 169.2313 -179.387 -159.4111 -DE/DX = 0.0 ! ! D22 D(8,2,3,9) -1.0545 -0.2192 19.774 -DE/DX = 0.0 ! ! D23 D(16,2,3,4) 65.884 60.0884 75.4118 -DE/DX = 0.0 ! ! D24 D(16,2,3,9) -104.4019 -120.7439 -105.4031 -DE/DX = 0.0 ! ! D25 D(1,2,16,15) 174.9547 -151.7633 -175.8875 -DE/DX = 0.0 ! ! D26 D(1,2,16,17) 63.3969 95.1434 72.9386 -DE/DX = 0.0 ! ! D27 D(1,2,16,20) -64.2843 -25.938 -50.0796 -DE/DX = 0.0 ! ! D28 D(3,2,16,15) 54.0129 94.0897 70.601 -DE/DX = 0.0 ! ! D29 D(3,2,16,17) -57.545 -19.0036 -40.573 -DE/DX = 0.0 ! ! D30 D(3,2,16,20) 174.7739 -140.085 -163.5912 -DE/DX = 0.0 ! ! D31 D(8,2,16,15) -67.6449 -25.7833 -53.8717 -DE/DX = 0.0 ! ! D32 D(8,2,16,17) -179.2028 -138.8765 -165.0456 -DE/DX = 0.0 ! ! D33 D(8,2,16,20) 53.1161 100.042 71.9361 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 0.0002 -8.918 -27.2061 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -170.3334 171.6697 153.7736 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) 170.3262 171.9143 153.6096 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) -0.0073 -7.498 -25.4107 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 33.686 57.5602 76.1446 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -169.2254 179.2722 -158.016 -DE/DX = 0.0 ! ! D40 D(3,4,5,17) -65.8792 -59.6221 -38.2925 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -156.0211 -123.0274 -104.8339 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 1.0675 -1.3154 21.0055 -DE/DX = 0.0 ! ! D43 D(10,4,5,17) 104.4137 119.7903 140.729 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -32.2421 -41.0541 -40.1214 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -156.0017 -160.7505 -159.9299 -DE/DX = 0.0 ! ! D46 D(4,5,6,13) 88.4769 79.5897 79.2449 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 169.8456 -166.2309 -164.9496 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 46.0859 74.0727 75.2418 -DE/DX = 0.0 ! ! D49 D(11,5,6,13) -69.4354 -45.5871 -45.5834 -DE/DX = 0.0 ! ! D50 D(17,5,6,1) 68.4164 75.3852 73.8526 -DE/DX = 0.0 ! ! D51 D(17,5,6,12) -55.3433 -44.3112 -45.956 -DE/DX = 0.0 ! ! D52 D(17,5,6,13) -170.8646 -163.9709 -166.7812 -DE/DX = 0.0 ! ! D53 D(4,5,17,16) 57.5075 92.1155 69.9944 -DE/DX = 0.0 ! ! D54 D(4,5,17,18) -54.0463 -20.7533 -43.0491 -DE/DX = 0.0 ! ! D55 D(4,5,17,21) -174.803 -144.3274 -166.3728 -DE/DX = 0.0 ! ! D56 D(6,5,17,16) -63.4301 -27.1565 -46.5731 -DE/DX = 0.0 ! ! D57 D(6,5,17,18) -174.9839 -140.0253 -159.6166 -DE/DX = 0.0 ! ! D58 D(6,5,17,21) 64.2594 96.4006 77.0597 -DE/DX = 0.0 ! ! D59 D(11,5,17,16) 179.1647 -144.2435 -169.5706 -DE/DX = 0.0 ! ! D60 D(11,5,17,18) 67.6109 102.8877 77.3859 -DE/DX = 0.0 ! ! D61 D(11,5,17,21) -53.1458 -20.6864 -45.9378 -DE/DX = 0.0 ! ! D62 D(19,15,16,2) -111.6878 -104.7651 -88.3704 -DE/DX = 0.0 ! ! D63 D(19,15,16,17) 0.3181 2.4281 25.3806 -DE/DX = 0.0 ! ! D64 D(19,15,16,20) 153.9643 126.2519 149.2451 -DE/DX = 0.0 ! ! D65 D(23,15,16,2) 68.8917 73.3067 92.6964 -DE/DX = 0.0 ! ! D66 D(23,15,16,17) -179.1024 -179.5001 -153.5526 -DE/DX = 0.0 ! ! D67 D(23,15,16,20) -25.4562 -55.6763 -29.6881 -DE/DX = 0.0 ! ! D68 D(16,15,19,18) -0.5246 9.6821 -9.4107 -DE/DX = 0.0 ! ! D69 D(23,15,19,18) 179.0167 -168.3897 169.5221 -DE/DX = 0.0 ! ! D70 D(2,16,17,5) 0.0224 -31.2788 -25.4914 -DE/DX = 0.0 ! ! D71 D(2,16,17,18) 106.7428 96.3324 92.2457 -DE/DX = 0.0 ! ! D72 D(2,16,17,21) -101.532 -145.0837 -150.2105 -DE/DX = 0.0 ! ! D73 D(15,16,17,5) -106.7135 -140.2189 -146.8414 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0069 -12.6077 -29.1043 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) 151.7321 105.9762 88.4395 -DE/DX = 0.0 ! ! D76 D(20,16,17,5) 101.556 94.7212 91.2747 -DE/DX = 0.0 ! ! D77 D(20,16,17,18) -151.7237 -137.6676 -150.9882 -DE/DX = 0.0 ! ! D78 D(20,16,17,21) 0.0016 -19.0837 -33.4444 -DE/DX = 0.0 ! ! D79 D(5,17,18,19) 111.6793 131.9202 144.8646 -DE/DX = 0.0 ! ! D80 D(5,17,18,22) -68.9005 -49.5882 -33.898 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) -0.3297 20.1378 26.6711 -DE/DX = 0.0 ! ! D82 D(16,17,18,22) 179.0905 -161.3707 -152.0915 -DE/DX = 0.0 ! ! D83 D(21,17,18,19) -153.9734 -105.6988 -90.782 -DE/DX = 0.0 ! ! D84 D(21,17,18,22) 25.4468 72.7928 90.4554 -DE/DX = 0.0 ! ! D85 D(17,18,19,15) 0.5289 -17.9909 -10.9209 -DE/DX = 0.0 ! ! D86 D(22,18,19,15) -179.0122 163.5158 167.8414 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069169 -0.649101 0.423143 2 6 0 -0.248399 -1.191577 0.860657 3 6 0 -1.414870 -0.790070 0.213486 4 6 0 -1.483321 0.517609 -0.273887 5 6 0 -0.381384 1.348938 -0.086201 6 6 0 0.994479 0.776080 -0.108574 7 1 0 1.808108 -0.705048 1.266165 8 1 0 -0.224192 -2.147090 1.409865 9 1 0 -2.313468 -1.425433 0.228327 10 1 0 -2.436353 0.922550 -0.646897 11 1 0 -0.463703 2.428168 -0.295238 12 1 0 1.696413 1.436654 0.466546 13 1 0 1.348457 0.789081 -1.177534 14 1 0 1.460006 -1.324756 -0.388571 15 6 0 -1.801540 -0.233082 3.025197 16 6 0 -0.433735 0.130463 2.561761 17 6 0 -0.502315 1.448703 2.070353 18 6 0 -1.912486 1.900074 2.230187 19 8 0 -2.666643 0.856360 2.802130 20 1 0 0.445797 -0.350169 2.997544 21 1 0 0.314415 2.174820 2.056254 22 8 0 -2.516652 2.933159 1.990406 23 8 0 -2.300615 -1.221504 3.538731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490531 0.000000 3 C 2.496853 1.393087 0.000000 4 C 2.891759 2.394481 1.397227 0.000000 5 C 2.521051 2.714487 2.394422 1.393053 0.000000 6 C 1.522972 2.521077 2.891627 2.496724 1.490526 7 H 1.122429 2.151829 3.391600 3.834079 3.292663 8 H 2.211418 1.102371 2.165765 3.394267 3.805934 9 H 3.476044 2.172336 1.100630 2.171814 3.395440 10 H 3.987952 3.395496 2.171809 1.100629 2.172345 11 H 3.512172 3.805917 3.394196 2.165712 1.102366 12 H 2.178462 3.293208 3.834373 3.391695 2.151852 13 H 2.169917 3.259935 3.473417 2.984835 2.120566 14 H 1.126118 2.120602 2.985511 3.474282 3.260488 15 C 3.896758 2.831289 2.892312 3.398346 3.768345 16 C 2.727660 2.162382 2.706363 3.048346 2.915326 17 C 3.095746 2.915290 3.048411 2.706431 2.162244 18 C 4.319024 3.768701 3.398761 2.892366 2.830844 19 O 4.677851 3.716352 3.313419 3.313139 3.715844 20 H 2.665613 2.399200 3.377361 3.895741 3.616721 21 H 3.348318 3.616468 3.895740 3.377538 2.399235 22 O 5.305376 4.840945 4.270105 3.468383 3.373636 23 O 4.624930 3.374103 3.468131 4.269490 4.840532 6 7 8 9 10 6 C 0.000000 7 H 2.178449 0.000000 8 H 3.512227 2.496073 0.000000 9 H 3.987816 4.310854 2.506371 0.000000 10 H 3.475897 4.931971 4.306578 2.508813 0.000000 11 H 2.211455 4.173266 4.888530 4.306506 2.506371 12 H 1.122423 2.288833 4.173943 4.932286 4.310895 13 H 1.126120 2.900926 4.217696 4.504466 3.824157 14 H 2.169936 1.800934 2.597523 3.824893 4.505412 15 C 4.319334 4.043081 2.959857 3.083222 3.901634 16 C 3.096338 2.720756 2.560864 3.376260 3.864371 17 C 2.727735 3.259358 3.666514 3.864453 3.376505 18 C 3.896616 4.643148 4.461256 3.902209 3.083440 19 O 4.677869 4.982026 4.113962 3.457713 3.457340 20 H 3.349247 2.231480 2.489686 4.054417 4.817525 21 H 2.665603 3.339012 4.403047 4.817563 4.054865 22 O 4.624581 5.697774 5.603689 4.705692 3.317282 23 O 5.305735 4.723653 3.114533 3.316705 4.704771 11 12 13 14 15 11 H 0.000000 12 H 2.495900 0.000000 13 H 2.597879 1.800951 0.000000 14 H 4.218270 2.900430 2.259029 0.000000 15 C 4.460644 4.644393 5.350724 4.845951 0.000000 16 C 3.666441 3.260919 4.194320 3.795837 1.489237 17 C 2.560637 2.721534 3.795949 4.193934 2.329830 18 C 2.958991 4.043432 4.845680 5.350806 2.279190 19 O 4.113054 4.982766 5.653608 5.653943 1.408917 20 H 4.403267 3.341067 4.420855 3.666635 2.250555 21 H 2.489813 2.232035 3.667001 4.420020 3.348747 22 O 3.113484 4.723515 5.438013 6.293106 3.406943 23 O 5.603005 5.699155 6.292960 5.438441 1.220562 16 17 18 19 20 16 C 0.000000 17 C 1.408524 0.000000 18 C 2.329843 1.489250 0.000000 19 O 2.360208 2.360229 1.408975 0.000000 20 H 1.092927 2.234846 3.348721 3.343827 0.000000 21 H 2.234874 1.092929 2.250517 3.343856 2.697935 22 O 3.538374 2.503508 1.220564 2.234835 4.535490 23 O 2.503503 3.538364 3.406932 2.234743 2.931704 21 22 23 21 H 0.000000 22 O 2.931613 0.000000 23 O 4.535542 4.439055 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401658 -0.761216 -0.516276 2 6 0 -1.303717 -1.357339 0.296649 3 6 0 -0.846289 -0.698996 1.435962 4 6 0 -0.846064 0.698231 1.436264 5 6 0 -1.303283 1.357148 0.297239 6 6 0 -2.401728 0.761756 -0.515531 7 1 0 -2.351987 -1.143617 -1.570387 8 1 0 -1.153895 -2.444373 0.191142 9 1 0 -0.349346 -1.255048 2.245431 10 1 0 -0.349044 1.253765 2.246040 11 1 0 -1.153027 2.444157 0.192147 12 1 0 -2.352867 1.145216 -1.569288 13 1 0 -3.376210 1.129516 -0.087415 14 1 0 -3.376424 -1.129512 -0.089275 15 6 0 1.467070 -1.139537 -0.243252 16 6 0 0.277324 -0.704287 -1.026124 17 6 0 0.277188 0.704237 -1.026060 18 6 0 1.466953 1.139652 -0.243284 19 8 0 2.154983 0.000064 0.218411 20 1 0 -0.142144 -1.348977 -1.802599 21 1 0 -0.142413 1.348959 -1.802438 22 8 0 1.949442 2.219622 0.057789 23 8 0 1.949648 -2.219433 0.057940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578159 0.8580713 0.6509469 ********************************************************************** 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 -1.45887 -1.44115 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19321 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83219 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58562 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05603 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10661 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13412 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15541 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140052 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083377 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150344 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150352 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083412 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140043 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909895 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861282 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847284 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847282 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861279 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909887 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900628 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900624 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678894 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206919 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206888 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678897 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258650 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826735 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826738 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265263 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265276 Mulliken charges: 1 1 C -0.140052 2 C -0.083377 3 C -0.150344 4 C -0.150352 5 C -0.083412 6 C -0.140043 7 H 0.090105 8 H 0.138718 9 H 0.152716 10 H 0.152718 11 H 0.138721 12 H 0.090113 13 H 0.099372 14 H 0.099376 15 C 0.321106 16 C -0.206919 17 C -0.206888 18 C 0.321103 19 O -0.258650 20 H 0.173265 21 H 0.173262 22 O -0.265263 23 O -0.265276 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049429 2 C 0.055341 3 C 0.002372 4 C 0.002366 5 C 0.055309 6 C 0.049442 15 C 0.321106 16 C -0.033654 17 C -0.033625 18 C 0.321103 19 O -0.258650 22 O -0.265263 23 O -0.265276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8577 Y= -0.0002 Z= -1.9276 Tot= 6.1667 N-N= 4.686212207348D+02 E-N=-8.394458565712D+02 KE=-4.711706141273D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RAM1|ZDO|C10H10O3|RMT13|16-Oct-2015 |0||# opt=(calcfc,qst2,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,1.0691689146,-0.6491014983,0.423143013|C,-0.248398938 4,-1.1915770728,0.860656541|C,-1.4148697274,-0.790069655,0.2134862007| C,-1.4833208418,0.5176091543,-0.2738873951|C,-0.3813842916,1.348937746 ,-0.0862007856|C,0.9944792011,0.77607979,-0.1085740683|H,1.808108347,- 0.7050483583,1.2661651553|H,-0.2241918003,-2.1470902444,1.4098645705|H ,-2.313468408,-1.4254333854,0.2283265908|H,-2.436353474,0.9225501011,- 0.646896514|H,-0.4637033597,2.4281677259,-0.2952379905|H,1.6964132983, 1.4366540752,0.4665458508|H,1.3484566669,0.7890811584,-1.1775344995|H, 1.4600061712,-1.3247556809,-0.3885707611|C,-1.8015397086,-0.2330817616 ,3.0251970636|C,-0.4337352329,0.1304633291,2.5617613073|C,-0.502315202 ,1.4487025297,2.0703529027|C,-1.9124859991,1.9000743228,2.2301871091|O ,-2.66664298,0.8563604284,2.8021302359|H,0.4457968881,-0.3501690997,2. 9975435987|H,0.3144153652,2.1748196287,2.0562538789|O,-2.5166518851,2. 9331589836,1.9904060408|O,-2.3006154335,-1.2215038967,3.538731045||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0515048|RMSD=5.571e-009|RMSF=1.2 22e-005|Dipole=2.1476729,-0.2943034,-1.0895357|PG=C01 [X(C10H10O3)]||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 2 minutes 1.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 14:55:59 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0691689146,-0.6491014983,0.423143013 C,0,-0.2483989384,-1.1915770728,0.860656541 C,0,-1.4148697274,-0.790069655,0.2134862007 C,0,-1.4833208418,0.5176091543,-0.2738873951 C,0,-0.3813842916,1.348937746,-0.0862007856 C,0,0.9944792011,0.77607979,-0.1085740683 H,0,1.808108347,-0.7050483583,1.2661651553 H,0,-0.2241918003,-2.1470902444,1.4098645705 H,0,-2.313468408,-1.4254333854,0.2283265908 H,0,-2.436353474,0.9225501011,-0.646896514 H,0,-0.4637033597,2.4281677259,-0.2952379905 H,0,1.6964132983,1.4366540752,0.4665458508 H,0,1.3484566669,0.7890811584,-1.1775344995 H,0,1.4600061712,-1.3247556809,-0.3885707611 C,0,-1.8015397086,-0.2330817616,3.0251970636 C,0,-0.4337352329,0.1304633291,2.5617613073 C,0,-0.502315202,1.4487025297,2.0703529027 C,0,-1.9124859991,1.9000743228,2.2301871091 O,0,-2.66664298,0.8563604284,2.8021302359 H,0,0.4457968881,-0.3501690997,2.9975435987 H,0,0.3144153652,2.1748196287,2.0562538789 O,0,-2.5166518851,2.9331589836,1.9904060408 O,0,-2.3006154335,-1.2215038967,3.538731045 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.523 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1224 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.1261 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.1624 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3972 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1006 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3931 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4905 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1024 calculate D2E/DX2 analytically ! ! R14 R(5,17) 2.1622 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1224 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.1261 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4089 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.2206 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.0929 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4892 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0929 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.409 calculate D2E/DX2 analytically ! ! R25 R(18,22) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.5599 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.0807 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 107.458 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.9471 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 109.0762 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 106.4383 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.9277 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 116.2501 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 94.8281 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 119.9769 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 96.7469 calculate D2E/DX2 analytically ! ! A12 A(8,2,16) 98.0413 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.2168 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 120.7295 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 120.3301 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 118.2144 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 120.3296 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 120.7334 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 119.9201 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 119.9752 calculate D2E/DX2 analytically ! ! A21 A(4,5,17) 96.7576 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 116.254 calculate D2E/DX2 analytically ! ! A23 A(6,5,17) 94.8375 calculate D2E/DX2 analytically ! ! A24 A(11,5,17) 98.0351 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 113.5584 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 109.9484 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 109.0746 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 110.0832 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 107.4554 calculate D2E/DX2 analytically ! ! A30 A(12,6,13) 106.4401 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 109.0215 calculate D2E/DX2 analytically ! ! A32 A(16,15,23) 134.7621 calculate D2E/DX2 analytically ! ! A33 A(19,15,23) 116.2143 calculate D2E/DX2 analytically ! ! A34 A(2,16,15) 100.0368 calculate D2E/DX2 analytically ! ! A35 A(2,16,17) 107.5722 calculate D2E/DX2 analytically ! ! A36 A(2,16,20) 88.6152 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 106.9967 calculate D2E/DX2 analytically ! ! A38 A(15,16,20) 120.5104 calculate D2E/DX2 analytically ! ! A39 A(17,16,20) 126.1478 calculate D2E/DX2 analytically ! ! A40 A(5,17,16) 107.5813 calculate D2E/DX2 analytically ! ! A41 A(5,17,18) 100.0196 calculate D2E/DX2 analytically ! ! A42 A(5,17,21) 88.6244 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 106.9969 calculate D2E/DX2 analytically ! ! A44 A(16,17,21) 126.1504 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 120.5058 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 109.019 calculate D2E/DX2 analytically ! ! A47 A(17,18,22) 134.7612 calculate D2E/DX2 analytically ! ! A48 A(19,18,22) 116.2176 calculate D2E/DX2 analytically ! ! A49 A(15,19,18) 107.9631 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 32.1792 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.8931 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -68.4625 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 155.9362 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -46.1361 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 55.2945 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -88.5445 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,8) 69.3832 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,16) 170.8138 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 0.0388 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 123.8718 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,13) -119.7642 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -123.7909 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 0.0421 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,13) 116.406 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,5) 119.8471 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,12) -116.3199 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,13) 0.0441 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -33.6653 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 156.0488 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) 169.2313 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,9) -1.0545 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,4) 65.884 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,9) -104.4019 calculate D2E/DX2 analytically ! ! D25 D(1,2,16,15) 174.9547 calculate D2E/DX2 analytically ! ! D26 D(1,2,16,17) 63.3969 calculate D2E/DX2 analytically ! ! D27 D(1,2,16,20) -64.2843 calculate D2E/DX2 analytically ! ! D28 D(3,2,16,15) 54.0129 calculate D2E/DX2 analytically ! ! D29 D(3,2,16,17) -57.545 calculate D2E/DX2 analytically ! ! D30 D(3,2,16,20) 174.7739 calculate D2E/DX2 analytically ! ! D31 D(8,2,16,15) -67.6449 calculate D2E/DX2 analytically ! ! D32 D(8,2,16,17) -179.2028 calculate D2E/DX2 analytically ! ! D33 D(8,2,16,20) 53.1161 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 0.0002 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) -170.3334 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,5) 170.3262 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,10) -0.0073 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 33.686 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -169.2254 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,17) -65.8792 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -156.0211 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 1.0675 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,17) 104.4137 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -32.2421 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -156.0017 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,13) 88.4769 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) 169.8456 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 46.0859 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,13) -69.4354 calculate D2E/DX2 analytically ! ! D50 D(17,5,6,1) 68.4164 calculate D2E/DX2 analytically ! ! D51 D(17,5,6,12) -55.3433 calculate D2E/DX2 analytically ! ! D52 D(17,5,6,13) -170.8646 calculate D2E/DX2 analytically ! ! D53 D(4,5,17,16) 57.5075 calculate D2E/DX2 analytically ! ! D54 D(4,5,17,18) -54.0463 calculate D2E/DX2 analytically ! ! D55 D(4,5,17,21) -174.803 calculate D2E/DX2 analytically ! ! D56 D(6,5,17,16) -63.4301 calculate D2E/DX2 analytically ! ! D57 D(6,5,17,18) -174.9839 calculate D2E/DX2 analytically ! ! D58 D(6,5,17,21) 64.2594 calculate D2E/DX2 analytically ! ! D59 D(11,5,17,16) 179.1647 calculate D2E/DX2 analytically ! ! D60 D(11,5,17,18) 67.6109 calculate D2E/DX2 analytically ! ! D61 D(11,5,17,21) -53.1458 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,2) -111.6878 calculate D2E/DX2 analytically ! ! D63 D(19,15,16,17) 0.3181 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,20) 153.9643 calculate D2E/DX2 analytically ! ! D65 D(23,15,16,2) 68.8917 calculate D2E/DX2 analytically ! ! D66 D(23,15,16,17) -179.1024 calculate D2E/DX2 analytically ! ! D67 D(23,15,16,20) -25.4562 calculate D2E/DX2 analytically ! ! D68 D(16,15,19,18) -0.5246 calculate D2E/DX2 analytically ! ! D69 D(23,15,19,18) 179.0167 calculate D2E/DX2 analytically ! ! D70 D(2,16,17,5) 0.0224 calculate D2E/DX2 analytically ! ! D71 D(2,16,17,18) 106.7428 calculate D2E/DX2 analytically ! ! D72 D(2,16,17,21) -101.532 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,5) -106.7135 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) 0.0069 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) 151.7321 calculate D2E/DX2 analytically ! ! D76 D(20,16,17,5) 101.556 calculate D2E/DX2 analytically ! ! D77 D(20,16,17,18) -151.7237 calculate D2E/DX2 analytically ! ! D78 D(20,16,17,21) 0.0016 calculate D2E/DX2 analytically ! ! D79 D(5,17,18,19) 111.6793 calculate D2E/DX2 analytically ! ! D80 D(5,17,18,22) -68.9005 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,19) -0.3297 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,22) 179.0905 calculate D2E/DX2 analytically ! ! D83 D(21,17,18,19) -153.9734 calculate D2E/DX2 analytically ! ! D84 D(21,17,18,22) 25.4468 calculate D2E/DX2 analytically ! ! D85 D(17,18,19,15) 0.5289 calculate D2E/DX2 analytically ! ! D86 D(22,18,19,15) -179.0122 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 1.069169 -0.649101 0.423143 2 6 0 -0.248399 -1.191577 0.860657 3 6 0 -1.414870 -0.790070 0.213486 4 6 0 -1.483321 0.517609 -0.273887 5 6 0 -0.381384 1.348938 -0.086201 6 6 0 0.994479 0.776080 -0.108574 7 1 0 1.808108 -0.705048 1.266165 8 1 0 -0.224192 -2.147090 1.409865 9 1 0 -2.313468 -1.425433 0.228327 10 1 0 -2.436353 0.922550 -0.646897 11 1 0 -0.463703 2.428168 -0.295238 12 1 0 1.696413 1.436654 0.466546 13 1 0 1.348457 0.789081 -1.177534 14 1 0 1.460006 -1.324756 -0.388571 15 6 0 -1.801540 -0.233082 3.025197 16 6 0 -0.433735 0.130463 2.561761 17 6 0 -0.502315 1.448703 2.070353 18 6 0 -1.912486 1.900074 2.230187 19 8 0 -2.666643 0.856360 2.802130 20 1 0 0.445797 -0.350169 2.997544 21 1 0 0.314415 2.174820 2.056254 22 8 0 -2.516652 2.933159 1.990406 23 8 0 -2.300615 -1.221504 3.538731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490531 0.000000 3 C 2.496853 1.393087 0.000000 4 C 2.891759 2.394481 1.397227 0.000000 5 C 2.521051 2.714487 2.394422 1.393053 0.000000 6 C 1.522972 2.521077 2.891627 2.496724 1.490526 7 H 1.122429 2.151829 3.391600 3.834079 3.292663 8 H 2.211418 1.102371 2.165765 3.394267 3.805934 9 H 3.476044 2.172336 1.100630 2.171814 3.395440 10 H 3.987952 3.395496 2.171809 1.100629 2.172345 11 H 3.512172 3.805917 3.394196 2.165712 1.102366 12 H 2.178462 3.293208 3.834373 3.391695 2.151852 13 H 2.169917 3.259935 3.473417 2.984835 2.120566 14 H 1.126118 2.120602 2.985511 3.474282 3.260488 15 C 3.896758 2.831289 2.892312 3.398346 3.768345 16 C 2.727660 2.162382 2.706363 3.048346 2.915326 17 C 3.095746 2.915290 3.048411 2.706431 2.162244 18 C 4.319024 3.768701 3.398761 2.892366 2.830844 19 O 4.677851 3.716352 3.313419 3.313139 3.715844 20 H 2.665613 2.399200 3.377361 3.895741 3.616721 21 H 3.348318 3.616468 3.895740 3.377538 2.399235 22 O 5.305376 4.840945 4.270105 3.468383 3.373636 23 O 4.624930 3.374103 3.468131 4.269490 4.840532 6 7 8 9 10 6 C 0.000000 7 H 2.178449 0.000000 8 H 3.512227 2.496073 0.000000 9 H 3.987816 4.310854 2.506371 0.000000 10 H 3.475897 4.931971 4.306578 2.508813 0.000000 11 H 2.211455 4.173266 4.888530 4.306506 2.506371 12 H 1.122423 2.288833 4.173943 4.932286 4.310895 13 H 1.126120 2.900926 4.217696 4.504466 3.824157 14 H 2.169936 1.800934 2.597523 3.824893 4.505412 15 C 4.319334 4.043081 2.959857 3.083222 3.901634 16 C 3.096338 2.720756 2.560864 3.376260 3.864371 17 C 2.727735 3.259358 3.666514 3.864453 3.376505 18 C 3.896616 4.643148 4.461256 3.902209 3.083440 19 O 4.677869 4.982026 4.113962 3.457713 3.457340 20 H 3.349247 2.231480 2.489686 4.054417 4.817525 21 H 2.665603 3.339012 4.403047 4.817563 4.054865 22 O 4.624581 5.697774 5.603689 4.705692 3.317282 23 O 5.305735 4.723653 3.114533 3.316705 4.704771 11 12 13 14 15 11 H 0.000000 12 H 2.495900 0.000000 13 H 2.597879 1.800951 0.000000 14 H 4.218270 2.900430 2.259029 0.000000 15 C 4.460644 4.644393 5.350724 4.845951 0.000000 16 C 3.666441 3.260919 4.194320 3.795837 1.489237 17 C 2.560637 2.721534 3.795949 4.193934 2.329830 18 C 2.958991 4.043432 4.845680 5.350806 2.279190 19 O 4.113054 4.982766 5.653608 5.653943 1.408917 20 H 4.403267 3.341067 4.420855 3.666635 2.250555 21 H 2.489813 2.232035 3.667001 4.420020 3.348747 22 O 3.113484 4.723515 5.438013 6.293106 3.406943 23 O 5.603005 5.699155 6.292960 5.438441 1.220562 16 17 18 19 20 16 C 0.000000 17 C 1.408524 0.000000 18 C 2.329843 1.489250 0.000000 19 O 2.360208 2.360229 1.408975 0.000000 20 H 1.092927 2.234846 3.348721 3.343827 0.000000 21 H 2.234874 1.092929 2.250517 3.343856 2.697935 22 O 3.538374 2.503508 1.220564 2.234835 4.535490 23 O 2.503503 3.538364 3.406932 2.234743 2.931704 21 22 23 21 H 0.000000 22 O 2.931613 0.000000 23 O 4.535542 4.439055 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401658 -0.761216 -0.516276 2 6 0 -1.303717 -1.357339 0.296649 3 6 0 -0.846289 -0.698996 1.435962 4 6 0 -0.846064 0.698231 1.436264 5 6 0 -1.303283 1.357148 0.297239 6 6 0 -2.401728 0.761756 -0.515531 7 1 0 -2.351987 -1.143617 -1.570387 8 1 0 -1.153895 -2.444373 0.191142 9 1 0 -0.349346 -1.255048 2.245431 10 1 0 -0.349044 1.253765 2.246040 11 1 0 -1.153027 2.444157 0.192147 12 1 0 -2.352867 1.145216 -1.569288 13 1 0 -3.376210 1.129516 -0.087415 14 1 0 -3.376424 -1.129512 -0.089275 15 6 0 1.467070 -1.139537 -0.243252 16 6 0 0.277324 -0.704287 -1.026124 17 6 0 0.277188 0.704237 -1.026060 18 6 0 1.466953 1.139652 -0.243284 19 8 0 2.154983 0.000064 0.218411 20 1 0 -0.142144 -1.348977 -1.802599 21 1 0 -0.142413 1.348959 -1.802438 22 8 0 1.949442 2.219622 0.057789 23 8 0 1.949648 -2.219433 0.057940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578159 0.8580713 0.6509469 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 468.6212207348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_endo_ts_am1.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) = -0.515047836918E-01 A.U. after 2 cycles NFock= 1 Conv=0.93D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-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= 10 RMS=5.92D-08 Max=7.51D-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=6.50D-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 -1.45887 -1.44115 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19321 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83219 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58562 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05603 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10661 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13412 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15541 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140052 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083377 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150344 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150352 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083412 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140043 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909895 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861282 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847284 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847282 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861279 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909887 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900628 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900624 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678894 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206919 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206888 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678897 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258650 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826735 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826738 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265263 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265276 Mulliken charges: 1 1 C -0.140052 2 C -0.083377 3 C -0.150344 4 C -0.150352 5 C -0.083412 6 C -0.140043 7 H 0.090105 8 H 0.138718 9 H 0.152716 10 H 0.152718 11 H 0.138721 12 H 0.090113 13 H 0.099372 14 H 0.099376 15 C 0.321106 16 C -0.206919 17 C -0.206888 18 C 0.321103 19 O -0.258650 20 H 0.173265 21 H 0.173262 22 O -0.265263 23 O -0.265276 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049429 2 C 0.055341 3 C 0.002372 4 C 0.002366 5 C 0.055309 6 C 0.049442 15 C 0.321106 16 C -0.033654 17 C -0.033626 18 C 0.321103 19 O -0.258650 22 O -0.265263 23 O -0.265276 APT charges: 1 1 C -0.041942 2 C -0.066361 3 C -0.189033 4 C -0.188931 5 C -0.066503 6 C -0.041879 7 H 0.036080 8 H 0.098154 9 H 0.147446 10 H 0.147457 11 H 0.098162 12 H 0.036097 13 H 0.050487 14 H 0.050504 15 C 1.115000 16 C -0.150775 17 C -0.150709 18 C 1.115013 19 O -0.809768 20 H 0.116780 21 H 0.116782 22 O -0.711037 23 O -0.711027 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044643 2 C 0.031794 3 C -0.041588 4 C -0.041474 5 C 0.031659 6 C 0.044705 15 C 1.115000 16 C -0.033995 17 C -0.033927 18 C 1.115013 19 O -0.809768 22 O -0.711037 23 O -0.711027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8577 Y= -0.0002 Z= -1.9276 Tot= 6.1667 N-N= 4.686212207348D+02 E-N=-8.394458565600D+02 KE=-4.711706141273D+01 Exact polarizability: 98.596 0.004 121.592 -0.854 0.002 82.627 Approx polarizability: 66.332 0.004 116.025 -0.821 0.002 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 --- -806.5837 -1.5788 -0.9736 -0.4482 -0.0104 0.8185 Low frequencies --- 1.3588 62.4263 111.7521 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5118167 23.5734628 8.9857938 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 -- -806.5837 62.4262 111.7521 Red. masses -- 6.7018 4.3328 6.8014 Frc consts -- 2.5689 0.0099 0.0500 IR Inten -- 71.5150 1.5330 3.4405 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 2 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 3 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 4 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 5 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 6 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 7 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.07 0.00 0.06 8 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 9 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 10 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.37 0.00 -0.17 11 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 12 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 0.00 0.06 13 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 14 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 15 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 16 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 17 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 18 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 19 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 20 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.18 21 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 22 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.20 0.01 0.15 23 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.21 -0.01 0.15 4 5 6 A A A Frequencies -- 113.5931 166.3326 188.0897 Red. masses -- 7.1818 15.5188 2.2268 Frc consts -- 0.0546 0.2530 0.0464 IR Inten -- 0.2330 0.9918 0.4169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 -0.02 0.01 0.00 0.02 -0.13 0.01 0.12 2 6 -0.11 0.07 0.06 0.02 0.00 -0.01 -0.09 -0.05 0.03 3 6 -0.07 0.08 0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 4 6 0.07 0.08 -0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 5 6 0.11 0.07 -0.06 0.02 0.00 0.00 0.09 -0.05 -0.03 6 6 0.02 0.14 0.02 0.01 0.00 0.02 0.13 0.01 -0.12 7 1 0.06 0.16 -0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 8 1 -0.23 0.05 0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 9 1 -0.14 0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 10 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 11 1 0.24 0.05 -0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 12 1 -0.06 0.16 0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 13 1 0.07 0.16 0.12 0.01 0.00 0.04 0.11 0.24 -0.37 14 1 -0.07 0.16 -0.11 0.01 0.00 0.04 -0.11 0.24 0.37 15 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 16 6 0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 17 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 18 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 0.01 0.03 0.00 19 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 20 1 0.02 -0.26 0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 21 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 22 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 23 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 7 8 9 A A A Frequencies -- 221.8370 241.4150 340.3592 Red. masses -- 4.0738 3.2191 3.0429 Frc consts -- 0.1181 0.1105 0.2077 IR Inten -- 4.6969 0.6181 0.4184 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.07 -0.02 0.07 0.06 -0.07 0.00 0.11 2 6 0.10 0.00 0.09 0.16 0.08 -0.15 0.08 0.03 -0.07 3 6 -0.09 0.00 0.17 0.12 0.02 -0.08 -0.15 0.00 0.05 4 6 -0.09 0.00 0.17 -0.12 0.02 0.08 -0.15 0.00 0.05 5 6 0.10 0.00 0.09 -0.16 0.08 0.15 0.08 -0.03 -0.07 6 6 0.22 0.00 -0.07 0.02 0.07 -0.06 -0.07 0.00 0.11 7 1 0.36 0.00 -0.06 -0.28 -0.01 0.08 -0.28 -0.01 0.11 8 1 0.14 0.00 0.11 0.16 0.08 -0.20 0.21 0.06 -0.15 9 1 -0.24 0.00 0.26 0.24 0.00 -0.17 -0.31 0.00 0.14 10 1 -0.24 0.00 0.26 -0.23 0.00 0.17 -0.31 0.00 0.14 11 1 0.14 0.00 0.11 -0.16 0.08 0.20 0.21 -0.06 -0.15 12 1 0.36 0.00 -0.06 0.28 -0.01 -0.08 -0.28 0.01 0.11 13 1 0.15 -0.01 -0.22 -0.09 0.13 -0.35 0.03 0.00 0.33 14 1 0.15 0.01 -0.22 0.08 0.13 0.35 0.03 0.00 0.33 15 6 -0.05 0.00 -0.05 0.03 -0.05 0.02 0.04 0.00 -0.06 16 6 -0.02 0.00 -0.07 0.00 -0.07 0.01 0.09 0.00 -0.14 17 6 -0.02 0.00 -0.07 0.00 -0.07 -0.01 0.09 0.00 -0.14 18 6 -0.05 0.00 -0.05 -0.03 -0.05 -0.02 0.04 0.00 -0.06 19 8 -0.07 0.00 -0.02 0.00 -0.03 0.00 -0.03 0.00 0.03 20 1 -0.04 -0.01 -0.05 0.08 -0.06 -0.05 0.07 0.00 -0.13 21 1 -0.04 0.01 -0.05 -0.08 -0.06 0.05 0.07 0.00 -0.13 22 8 -0.10 0.02 -0.05 -0.05 -0.03 -0.04 0.03 -0.02 0.04 23 8 -0.10 -0.02 -0.05 0.05 -0.03 0.04 0.03 0.02 0.04 10 11 12 A A A Frequencies -- 392.3007 447.5165 492.3866 Red. masses -- 10.8436 7.7061 2.1134 Frc consts -- 0.9832 0.9093 0.3019 IR Inten -- 18.4974 0.2201 0.3115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 0.01 -0.01 2 6 0.03 0.01 -0.06 0.06 0.00 -0.07 -0.09 -0.03 0.06 3 6 -0.04 0.00 -0.03 -0.03 -0.02 0.00 0.17 0.01 -0.08 4 6 -0.04 0.00 -0.03 0.03 -0.02 0.00 -0.17 0.01 0.08 5 6 0.03 -0.01 -0.06 -0.06 0.00 0.07 0.09 -0.03 -0.06 6 6 -0.05 0.00 0.05 0.00 -0.04 0.03 0.01 0.01 0.01 7 1 -0.17 -0.01 0.05 -0.03 -0.01 -0.04 0.14 0.04 -0.02 8 1 0.10 0.02 -0.12 0.02 -0.02 -0.02 -0.13 -0.03 0.06 9 1 -0.07 0.00 -0.01 -0.11 -0.06 0.02 0.53 0.06 -0.26 10 1 -0.07 0.00 -0.01 0.11 -0.06 -0.02 -0.53 0.06 0.26 11 1 0.10 -0.02 -0.12 -0.02 -0.02 0.02 0.13 -0.03 -0.06 12 1 -0.17 0.01 0.05 0.03 -0.01 0.04 -0.14 0.04 0.02 13 1 0.01 0.00 0.18 -0.02 -0.08 0.01 0.09 0.01 0.19 14 1 0.01 0.00 0.18 0.02 -0.08 -0.01 -0.09 0.01 -0.19 15 6 0.14 0.01 0.11 -0.13 0.08 0.29 0.00 0.01 0.02 16 6 0.17 0.02 0.10 -0.20 -0.02 0.32 0.00 -0.01 0.02 17 6 0.17 -0.02 0.10 0.20 -0.02 -0.32 0.00 -0.01 -0.02 18 6 0.14 -0.01 0.11 0.13 0.08 -0.29 0.00 0.01 -0.02 19 8 0.25 0.00 0.15 0.00 0.07 0.00 0.00 0.01 0.00 20 1 0.20 -0.01 0.11 -0.08 -0.18 0.37 -0.03 -0.05 0.07 21 1 0.20 0.01 0.11 0.08 -0.18 -0.37 0.03 -0.05 -0.07 22 8 -0.32 0.28 -0.22 0.03 -0.01 0.16 0.01 0.00 0.02 23 8 -0.32 -0.28 -0.22 -0.03 -0.01 -0.16 -0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 549.6763 583.2186 600.5818 Red. masses -- 6.4136 5.5393 5.4338 Frc consts -- 1.1417 1.1101 1.1548 IR Inten -- 11.8657 0.8294 0.7989 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 0.06 0.18 0.20 0.12 -0.15 0.03 -0.11 2 6 0.04 -0.02 0.04 0.09 -0.06 0.12 -0.05 0.31 0.02 3 6 0.01 -0.06 0.06 0.10 -0.18 0.17 0.11 0.02 0.19 4 6 -0.01 -0.06 -0.06 -0.10 -0.18 -0.17 0.11 -0.02 0.19 5 6 -0.04 -0.02 -0.04 -0.09 -0.06 -0.12 -0.05 -0.31 0.02 6 6 -0.06 0.09 -0.06 -0.18 0.20 -0.12 -0.15 -0.03 -0.11 7 1 0.05 0.05 0.07 0.28 0.17 0.12 0.11 -0.03 -0.08 8 1 -0.03 -0.02 -0.02 -0.06 -0.06 -0.06 -0.07 0.30 0.00 9 1 -0.05 -0.02 0.12 0.09 -0.04 0.26 0.15 -0.19 0.00 10 1 0.05 -0.02 -0.12 -0.09 -0.04 -0.26 0.15 0.19 0.01 11 1 0.03 -0.02 0.02 0.06 -0.06 0.06 -0.07 -0.30 0.00 12 1 -0.05 0.05 -0.07 -0.28 0.17 -0.12 0.11 0.03 -0.08 13 1 -0.08 0.10 -0.12 -0.19 0.14 -0.09 -0.16 0.13 -0.28 14 1 0.08 0.10 0.12 0.19 0.14 0.08 -0.16 -0.13 -0.28 15 6 0.23 0.13 0.04 -0.09 -0.04 0.00 0.07 0.00 -0.08 16 6 0.19 -0.13 0.01 -0.06 0.05 0.02 0.04 -0.01 -0.05 17 6 -0.19 -0.13 -0.01 0.06 0.05 -0.02 0.04 0.01 -0.05 18 6 -0.23 0.13 -0.04 0.09 -0.04 0.00 0.07 0.00 -0.08 19 8 0.00 0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 0.06 20 1 0.32 -0.33 0.11 -0.12 0.09 0.01 0.06 0.00 -0.06 21 1 -0.32 -0.33 -0.11 0.12 0.09 -0.01 0.06 0.00 -0.06 22 8 0.19 -0.09 0.09 -0.05 0.03 -0.02 -0.02 0.01 0.02 23 8 -0.19 -0.09 -0.09 0.05 0.03 0.02 -0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 677.8609 698.3478 732.3112 Red. masses -- 7.2720 12.1327 5.9019 Frc consts -- 1.9687 3.4862 1.8648 IR Inten -- 6.6318 1.3954 5.9412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 2 6 0.03 0.11 -0.02 0.00 0.02 0.00 -0.03 0.01 0.02 3 6 0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 4 6 0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 5 6 0.03 -0.11 -0.02 0.00 -0.02 0.00 0.03 0.01 -0.02 6 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 7 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 0.03 8 1 0.21 0.15 -0.18 0.00 0.02 -0.02 0.15 0.05 -0.12 9 1 0.02 -0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 0.01 10 1 0.02 0.06 0.00 0.01 0.01 0.00 0.02 0.01 -0.01 11 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 0.05 0.12 12 1 -0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 -0.03 13 1 0.02 0.01 0.04 0.00 0.00 0.00 0.02 0.02 -0.01 14 1 0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 0.02 0.01 15 6 -0.26 0.04 0.36 -0.06 -0.39 0.06 -0.09 -0.05 0.31 16 6 0.05 0.03 -0.11 0.11 -0.03 0.04 0.22 0.17 -0.11 17 6 0.05 -0.03 -0.11 0.11 0.03 0.04 -0.22 0.17 0.11 18 6 -0.26 -0.04 0.36 -0.06 0.39 0.06 0.09 -0.05 -0.31 19 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 -0.02 0.00 20 1 0.31 -0.09 -0.15 -0.01 0.25 -0.13 0.41 0.19 -0.20 21 1 0.31 0.09 -0.15 -0.01 -0.25 -0.13 -0.41 0.19 0.20 22 8 0.05 -0.06 -0.09 0.13 0.37 0.06 -0.09 -0.10 0.03 23 8 0.05 0.06 -0.09 0.13 -0.37 0.06 0.09 -0.10 -0.03 19 20 21 A A A Frequencies -- 773.3541 800.3381 801.8515 Red. masses -- 6.3593 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2919 0.8955 62.5879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 2 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 3 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 4 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 5 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 6 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 7 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 8 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 9 1 0.04 -0.03 -0.01 -0.12 0.02 0.06 0.40 0.06 -0.22 10 1 -0.04 -0.03 0.01 -0.12 -0.02 0.06 0.40 -0.06 -0.22 11 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 12 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 13 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 14 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 15 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 17 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 18 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 20 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.08 0.01 0.06 21 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.08 -0.01 0.06 22 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.7044 895.8595 974.0120 Red. masses -- 1.5253 1.1396 1.5961 Frc consts -- 0.6955 0.5389 0.8921 IR Inten -- 1.6598 15.7319 0.1922 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 2 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 3 6 0.01 0.04 -0.08 -0.05 0.01 0.04 -0.10 0.04 -0.03 4 6 -0.01 0.04 0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 5 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 6 6 -0.07 0.02 0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 7 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 8 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 9 1 -0.17 0.01 0.01 0.35 0.05 -0.18 0.22 0.05 -0.21 10 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 11 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 -0.32 -0.01 0.14 12 1 0.12 0.02 0.01 -0.06 0.09 0.03 0.09 0.07 0.02 13 1 -0.15 0.02 -0.19 0.01 -0.11 0.09 -0.12 0.03 -0.14 14 1 0.15 0.02 0.20 0.01 0.11 0.09 0.12 0.03 0.14 15 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 16 6 0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 17 6 -0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 18 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 20 1 -0.02 0.06 0.01 0.35 0.09 -0.31 -0.30 -0.15 0.31 21 1 0.01 0.06 0.00 0.35 -0.09 -0.31 0.30 -0.15 -0.31 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.7742 982.9099 995.1702 Red. masses -- 1.3121 1.4261 1.8993 Frc consts -- 0.7436 0.8118 1.1083 IR Inten -- 1.7840 6.1674 0.0647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.03 0.02 0.00 -0.01 0.00 -0.04 -0.08 2 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 0.12 0.00 3 6 0.05 0.00 0.00 -0.11 -0.02 0.07 0.04 -0.06 0.08 4 6 0.05 0.00 0.00 0.11 -0.02 -0.07 -0.04 -0.06 -0.08 5 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 0.12 0.00 6 6 -0.01 0.03 -0.03 -0.02 -0.01 0.01 0.00 -0.04 0.08 7 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 -0.08 8 1 0.38 0.05 -0.23 -0.20 -0.03 0.14 -0.26 0.06 0.14 9 1 -0.19 -0.01 0.14 0.49 0.03 -0.26 0.10 -0.08 0.02 10 1 -0.19 0.01 0.15 -0.49 0.03 0.26 -0.10 -0.08 -0.02 11 1 0.38 -0.05 -0.23 0.20 -0.03 -0.14 0.26 0.06 -0.14 12 1 -0.05 0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 0.08 13 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 -0.11 -0.13 -0.14 14 1 -0.07 0.16 0.01 0.04 -0.01 0.06 0.11 -0.13 0.14 15 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 16 6 -0.01 0.00 0.03 -0.03 0.00 0.02 0.06 0.01 -0.04 17 6 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.06 0.01 0.04 18 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.24 0.18 -0.27 0.22 0.11 -0.22 -0.33 -0.15 0.31 21 1 0.24 -0.18 -0.27 -0.22 0.11 0.22 0.34 -0.15 -0.31 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7368 1060.4112 1071.4056 Red. masses -- 2.1779 1.6521 1.9831 Frc consts -- 1.4384 1.0946 1.3413 IR Inten -- 1.7664 2.3176 7.1072 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.14 0.07 -0.01 -0.01 0.12 -0.03 0.00 0.04 2 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 3 6 -0.01 -0.02 -0.02 -0.05 -0.01 -0.04 -0.02 0.00 0.00 4 6 -0.01 0.02 -0.02 0.05 0.00 0.04 0.02 0.00 0.00 5 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 6 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 0.03 0.00 -0.04 7 1 0.08 0.18 0.04 0.40 -0.13 0.16 0.11 0.04 0.02 8 1 -0.25 0.09 -0.45 -0.22 -0.01 0.08 -0.04 -0.03 0.04 9 1 -0.09 -0.16 -0.08 -0.03 -0.20 -0.18 0.03 0.02 -0.02 10 1 -0.09 0.16 -0.08 0.03 -0.20 0.17 -0.03 0.02 0.02 11 1 -0.25 -0.09 -0.45 0.21 -0.01 -0.08 0.04 -0.03 -0.04 12 1 0.08 -0.18 0.04 -0.40 -0.13 -0.16 -0.11 0.04 -0.02 13 1 0.07 -0.17 0.08 0.11 -0.08 0.20 0.09 0.00 0.15 14 1 0.08 0.17 0.08 -0.11 -0.07 -0.20 -0.09 0.00 -0.15 15 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 16 6 0.03 0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 -0.09 17 6 0.03 -0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 0.09 18 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 19 8 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 20 1 0.05 0.20 -0.11 -0.05 -0.19 0.22 -0.56 0.30 -0.08 21 1 0.05 -0.19 -0.11 0.06 -0.19 -0.22 0.56 0.30 0.08 22 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 23 8 -0.01 0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0520 1099.5345 1099.7030 Red. masses -- 1.6011 2.3224 1.7830 Frc consts -- 1.1291 1.6543 1.2704 IR Inten -- 5.1883 7.8209 13.9052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.02 0.00 -0.02 0.00 0.11 -0.01 0.02 2 6 0.03 0.00 0.00 -0.01 0.01 0.00 -0.10 0.08 0.03 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 5 6 0.03 0.00 0.00 0.01 0.01 0.00 0.10 0.08 -0.03 6 6 -0.03 0.03 -0.02 -0.02 0.02 -0.01 -0.10 -0.01 -0.01 7 1 -0.06 0.05 -0.05 0.01 -0.06 0.01 0.08 -0.25 0.10 8 1 -0.03 -0.03 0.16 0.04 0.01 0.04 0.04 0.11 -0.16 9 1 0.02 0.03 0.01 -0.02 -0.02 -0.01 -0.14 -0.34 -0.19 10 1 0.02 -0.03 0.01 0.01 -0.05 0.02 0.14 -0.34 0.19 11 1 -0.03 0.03 0.16 0.03 0.01 0.07 -0.05 0.11 0.15 12 1 -0.06 -0.05 -0.05 0.00 0.01 0.00 -0.08 -0.25 -0.10 13 1 0.05 0.19 0.01 -0.01 0.01 0.01 -0.23 -0.18 -0.23 14 1 0.05 -0.19 0.01 0.03 -0.05 0.05 0.23 -0.18 0.22 15 6 -0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 -0.02 0.00 16 6 0.11 0.03 0.06 0.12 -0.01 0.10 -0.05 -0.02 0.00 17 6 0.11 -0.03 0.06 0.13 0.01 0.10 0.03 -0.02 -0.01 18 6 -0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 19 8 -0.03 0.00 -0.02 -0.16 0.01 -0.10 0.01 0.06 0.01 20 1 -0.27 0.55 -0.16 0.43 -0.41 0.27 -0.02 0.15 -0.16 21 1 -0.27 -0.55 -0.16 0.42 0.43 0.30 -0.04 0.09 0.12 22 8 -0.02 -0.05 -0.02 -0.04 -0.07 -0.02 0.00 -0.01 0.00 23 8 -0.02 0.05 -0.02 -0.04 0.06 -0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4673 1170.7347 1182.0076 Red. masses -- 1.2129 1.1503 1.2221 Frc consts -- 0.9707 0.9289 1.0060 IR Inten -- 1.6716 1.5594 0.7495 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 2 6 -0.01 -0.04 0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 3 6 0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 4 6 0.02 0.03 0.04 0.00 -0.01 0.00 0.01 0.02 0.04 5 6 -0.01 0.04 0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 6 6 0.00 0.00 -0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 7 1 -0.26 0.35 -0.19 0.05 -0.41 0.09 0.00 -0.11 0.03 8 1 -0.05 -0.03 -0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 9 1 0.03 -0.01 0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 10 1 0.03 0.01 0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 11 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 12 1 -0.26 -0.35 -0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 13 1 0.22 0.36 0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 14 1 0.22 -0.36 0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 17 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 21 1 0.12 0.06 -0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5335 1204.1194 1209.0030 Red. masses -- 1.4139 1.1462 3.0919 Frc consts -- 1.2027 0.9792 2.6627 IR Inten -- 1.1232 32.2113 234.9607 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 2 6 -0.03 0.08 0.02 0.01 0.01 0.02 0.02 0.00 0.00 3 6 -0.02 0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 4 6 -0.02 -0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 5 6 -0.03 -0.08 0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 6 6 0.02 -0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 7 1 0.02 0.08 -0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 8 1 0.14 0.09 0.15 0.33 0.01 0.46 0.18 0.00 0.31 9 1 0.04 0.56 0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.08 10 1 0.04 -0.56 0.24 0.06 -0.30 0.15 0.02 -0.14 0.08 11 1 0.14 -0.09 0.15 -0.33 0.01 -0.46 -0.18 0.00 -0.31 12 1 0.02 -0.08 -0.01 0.06 0.21 0.06 0.02 0.13 0.04 13 1 0.13 0.12 0.13 0.01 -0.01 0.00 0.03 0.04 0.01 14 1 0.13 -0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 15 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 16 6 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.01 0.05 0.02 17 6 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.05 -0.02 18 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 19 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.26 0.00 20 1 0.07 0.01 -0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 21 1 0.07 0.00 -0.04 0.04 0.08 0.06 -0.33 -0.33 -0.16 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.4253 1306.5222 1335.6769 Red. masses -- 1.1164 2.8472 1.3215 Frc consts -- 1.0121 2.8635 1.3891 IR Inten -- 2.6945 10.9904 0.0579 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 2 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 -0.06 3 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 4 6 0.01 -0.01 0.02 0.00 -0.01 0.01 0.01 -0.06 0.04 5 6 0.00 0.02 -0.01 0.02 0.00 0.00 0.05 0.02 0.06 6 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 7 1 -0.25 0.39 -0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 8 1 0.17 -0.01 0.20 0.05 0.01 0.02 0.21 0.02 0.30 9 1 0.02 0.04 0.03 0.01 0.08 0.05 0.07 0.39 0.22 10 1 0.02 -0.04 0.04 -0.01 0.08 -0.05 -0.07 0.39 -0.22 11 1 0.17 0.01 0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 12 1 -0.25 -0.39 -0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 13 1 -0.19 -0.35 -0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 14 1 -0.19 0.35 -0.16 0.04 -0.03 0.05 0.11 -0.21 0.07 15 6 0.00 0.00 0.00 0.08 0.04 0.05 -0.01 0.00 0.00 16 6 0.02 -0.01 0.00 -0.19 0.08 -0.16 0.01 -0.01 0.01 17 6 0.02 0.01 0.00 0.19 0.08 0.16 -0.01 -0.01 -0.01 18 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 20 1 -0.03 0.00 0.02 0.23 -0.56 0.17 -0.03 0.04 -0.01 21 1 -0.03 0.00 0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 22 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4422 1391.5202 1403.8668 Red. masses -- 1.1142 7.9871 1.4344 Frc consts -- 1.2710 9.1121 1.6656 IR Inten -- 2.8762 207.4031 10.5820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.02 0.02 -0.01 0.01 -0.08 0.08 -0.06 2 6 -0.01 0.02 -0.01 0.00 0.01 0.01 0.02 -0.04 0.00 3 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 4 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 5 6 0.01 0.02 0.01 0.00 -0.01 0.01 0.02 0.04 0.00 6 6 0.03 -0.05 0.02 0.02 0.00 0.01 -0.08 -0.08 -0.05 7 1 0.44 0.24 -0.08 -0.11 -0.04 0.01 0.48 0.12 -0.03 8 1 -0.02 0.01 -0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 9 1 0.01 0.04 0.03 0.00 0.02 -0.01 0.01 -0.04 0.00 10 1 -0.01 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 11 1 0.02 0.01 0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 12 1 -0.43 0.24 0.08 -0.19 0.08 0.02 0.48 -0.12 -0.03 13 1 -0.07 0.25 -0.41 -0.03 0.11 -0.18 0.11 -0.17 0.41 14 1 0.07 0.25 0.41 -0.02 -0.06 -0.10 0.11 0.17 0.42 15 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 16 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 18 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 19 8 0.00 0.00 0.00 -0.28 0.00 -0.18 -0.01 0.00 -0.01 20 1 -0.03 0.01 0.01 -0.23 0.24 -0.18 -0.04 0.02 0.00 21 1 0.03 0.02 0.00 -0.22 -0.24 -0.18 -0.04 -0.02 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2323 1441.4051 1479.9557 Red. masses -- 2.0997 2.3166 5.6572 Frc consts -- 2.4534 2.8358 7.3005 IR Inten -- 1.5319 3.1194 98.1180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.21 -0.02 -0.14 0.11 -0.11 -0.05 0.00 -0.02 2 6 0.02 -0.05 0.01 0.07 -0.08 0.04 0.15 0.06 0.07 3 6 0.00 -0.01 0.00 0.01 0.05 0.04 -0.04 -0.14 -0.08 4 6 0.00 0.01 0.00 -0.01 0.05 -0.04 -0.04 0.14 -0.08 5 6 0.02 0.05 0.01 -0.07 -0.08 -0.04 0.15 -0.06 0.07 6 6 -0.03 -0.21 -0.02 0.14 0.11 0.11 -0.05 0.00 -0.02 7 1 -0.21 -0.37 0.16 0.26 -0.35 0.10 -0.08 0.10 -0.05 8 1 0.18 -0.04 0.16 -0.01 -0.07 -0.06 -0.12 0.01 0.11 9 1 0.00 -0.07 -0.03 -0.03 -0.24 -0.13 -0.05 -0.06 -0.01 10 1 0.00 0.07 -0.03 0.03 -0.24 0.13 -0.05 0.06 -0.01 11 1 0.18 0.04 0.16 0.01 -0.07 0.06 -0.12 -0.01 0.11 12 1 -0.21 0.37 0.16 -0.26 -0.35 -0.10 -0.08 -0.10 -0.05 13 1 0.05 0.34 -0.25 -0.17 -0.30 -0.19 -0.13 -0.16 -0.09 14 1 0.05 -0.34 -0.25 0.17 -0.30 0.19 -0.13 0.16 -0.09 15 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.37 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.37 0.04 18 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.02 -0.01 0.00 0.00 -0.01 0.01 0.43 0.07 0.01 21 1 0.02 0.01 0.00 0.00 -0.01 -0.01 0.43 -0.07 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 49 50 51 A A A Frequencies -- 1544.9714 1672.4600 1695.3361 Red. masses -- 4.5393 9.5407 8.4341 Frc consts -- 6.3838 15.7233 14.2823 IR Inten -- 2.8028 13.5649 18.2376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.06 0.03 0.01 0.01 -0.07 0.01 -0.06 2 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 0.21 0.13 0.34 3 6 -0.05 0.24 -0.11 0.07 0.43 0.17 -0.14 -0.19 -0.31 4 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 0.14 -0.19 0.31 5 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 -0.21 0.14 -0.34 6 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 0.07 0.01 0.06 7 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 -0.14 0.05 -0.04 8 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 -0.11 0.15 -0.08 9 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 -0.04 0.30 0.00 10 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 0.04 0.30 0.00 11 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 0.11 0.15 0.08 12 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 0.14 0.05 0.04 13 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 0.03 0.01 0.04 14 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 -0.03 0.01 -0.04 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.01 -0.06 0.00 0.01 0.33 -0.03 -0.02 0.00 0.00 17 6 0.01 0.06 0.00 0.01 -0.33 -0.03 0.02 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 0.05 0.01 -0.04 21 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 -0.05 0.01 0.04 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3755 2175.8062 2985.5557 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1676 35.9192 5.7043 IR Inten -- 616.7462 199.8175 0.5079 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 0.04 0.00 -0.05 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 8 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 -0.19 -0.20 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 -0.19 0.20 15 6 -0.27 0.49 -0.17 -0.24 0.53 -0.15 0.00 0.00 0.00 16 6 0.03 -0.04 0.03 0.06 0.01 0.04 0.00 0.00 0.00 17 6 -0.03 -0.04 -0.03 0.06 -0.01 0.04 0.00 0.00 0.00 18 6 0.27 0.49 0.17 -0.24 -0.53 -0.15 0.00 0.00 0.00 19 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 0.02 0.07 0.03 0.00 0.00 0.00 21 1 0.00 0.02 0.03 0.02 -0.07 0.03 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.10 0.14 0.31 0.09 0.00 0.00 0.00 23 8 0.15 -0.34 0.10 0.14 -0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0730 3078.3956 3079.2854 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8569 5.8771 IR Inten -- 11.2909 6.3362 2.0289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 7 1 0.00 -0.14 -0.36 -0.04 0.19 0.56 -0.04 0.18 0.53 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.14 -0.36 -0.04 -0.19 0.54 0.04 0.19 -0.54 13 1 0.51 -0.20 -0.21 0.33 -0.12 -0.16 -0.37 0.13 0.18 14 1 0.51 0.20 -0.21 0.34 0.12 -0.17 0.36 0.12 -0.17 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4494 3165.4180 3179.5243 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3608 6.4201 IR Inten -- 49.7024 10.4998 45.9946 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 -0.01 -0.01 0.05 0.01 0.00 0.01 0.00 3 6 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.02 0.03 -0.04 4 6 0.01 0.01 0.01 0.01 0.00 0.01 0.02 0.03 0.04 5 6 -0.01 -0.05 0.01 -0.01 -0.05 0.01 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.10 0.69 0.07 0.09 -0.66 -0.07 0.02 -0.16 -0.02 9 1 0.07 -0.08 0.12 -0.08 0.10 -0.14 0.31 -0.35 0.51 10 1 -0.07 -0.08 -0.11 -0.09 -0.10 -0.14 -0.31 -0.35 -0.51 11 1 0.09 0.66 -0.07 0.10 0.68 -0.07 -0.02 -0.16 0.02 12 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 21 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8942 3220.1749 3226.9833 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8912 52.8016 86.2364 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 9 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 10 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 11 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.02 0.02 -0.27 -0.42 -0.50 0.27 0.42 0.50 21 1 0.01 -0.02 0.02 0.28 -0.42 0.50 0.27 -0.42 0.50 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.821442103.253312772.48594 X 0.99984 -0.00001 0.01763 Y 0.00001 1.00000 0.00001 Z -0.01763 -0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25782 0.85807 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485716.4 (Joules/Mol) 116.08900 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.82 160.79 163.44 239.32 270.62 (Kelvin) 319.17 347.34 489.70 564.43 643.88 708.43 790.86 839.12 864.10 975.29 1004.77 1053.63 1112.68 1151.51 1153.68 1265.70 1288.94 1401.38 1411.11 1414.19 1431.83 1523.28 1525.69 1541.51 1574.09 1581.98 1582.23 1676.85 1684.42 1700.64 1728.74 1732.46 1739.48 1784.69 1879.79 1921.74 2001.97 2002.08 2019.85 2026.13 2073.86 2129.32 2222.87 2406.29 2439.21 3020.53 3130.50 4295.54 4327.94 4429.12 4430.40 4552.93 4554.32 4574.62 4589.54 4633.11 4642.90 Zero-point correction= 0.185000 (Hartree/Particle) Thermal correction to Energy= 0.195189 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148856 Sum of electronic and zero-point Energies= 0.133495 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 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 33.483 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.207 Vibration 4 0.624 1.884 2.477 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 1.210 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 0.339823D-68 -68.468748 -157.655118 Total V=0 0.421676D+17 16.624979 38.280428 Vib (Bot) 0.351407D-82 -82.454189 -189.857787 Vib (Bot) 1 0.330700D+01 0.519434 1.196041 Vib (Bot) 2 0.183204D+01 0.262936 0.605433 Vib (Bot) 3 0.180163D+01 0.255666 0.588692 Vib (Bot) 4 0.121302D+01 0.083868 0.193113 Vib (Bot) 5 0.106480D+01 0.027270 0.062791 Vib (Bot) 6 0.890974D+00 -0.050135 -0.115440 Vib (Bot) 7 0.811690D+00 -0.090610 -0.208637 Vib (Bot) 8 0.545432D+00 -0.263259 -0.606177 Vib (Bot) 9 0.456882D+00 -0.340196 -0.783331 Vib (Bot) 10 0.383969D+00 -0.415704 -0.957193 Vib (Bot) 11 0.336037D+00 -0.473612 -1.090533 Vib (Bot) 12 0.285589D+00 -0.544259 -1.253203 Vib (Bot) 13 0.260435D+00 -0.584300 -1.345401 Vib (Bot) 14 0.248476D+00 -0.604715 -1.392407 Vib (V=0) 0.436051D+03 2.639537 6.077759 Vib (V=0) 1 0.384458D+01 0.584849 1.346665 Vib (V=0) 2 0.239905D+01 0.380039 0.875073 Vib (V=0) 3 0.236973D+01 0.374698 0.862774 Vib (V=0) 4 0.181203D+01 0.258165 0.594446 Vib (V=0) 5 0.167635D+01 0.224366 0.516621 Vib (V=0) 6 0.152168D+01 0.182324 0.419816 Vib (V=0) 7 0.145333D+01 0.162365 0.373858 Vib (V=0) 8 0.123993D+01 0.093397 0.215055 Vib (V=0) 9 0.117730D+01 0.070889 0.163227 Vib (V=0) 10 0.113042D+01 0.053241 0.122591 Vib (V=0) 11 0.110243D+01 0.042351 0.097516 Vib (V=0) 12 0.107581D+01 0.031737 0.073077 Vib (V=0) 13 0.106376D+01 0.026844 0.061811 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 6.015126 13.850339 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002874 0.000001105 -0.000016997 2 6 -0.000017150 0.000023724 0.000020867 3 6 0.000026333 -0.000012073 0.000007658 4 6 -0.000012138 -0.000023582 -0.000005579 5 6 0.000016800 0.000027036 0.000020869 6 6 0.000002862 -0.000015540 -0.000004540 7 1 0.000002812 0.000001990 -0.000001688 8 1 -0.000012345 0.000001726 -0.000004051 9 1 0.000000784 -0.000000623 -0.000002799 10 1 -0.000001350 0.000002641 0.000005605 11 1 -0.000006334 0.000001191 -0.000005848 12 1 0.000001832 -0.000003698 0.000003328 13 1 0.000001387 0.000005793 -0.000000196 14 1 -0.000000619 -0.000001098 0.000001259 15 6 0.000020597 -0.000017560 -0.000000123 16 6 -0.000004712 0.000005999 -0.000022587 17 6 -0.000024166 -0.000005538 -0.000002330 18 6 0.000006620 -0.000008890 -0.000002217 19 8 0.000002594 0.000039373 -0.000015658 20 1 -0.000002243 0.000001839 0.000007601 21 1 0.000003924 -0.000003343 0.000005659 22 8 -0.000002403 0.000007211 -0.000001434 23 8 -0.000000208 -0.000027683 0.000013201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039373 RMS 0.000012216 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032906 RMS 0.000006212 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 --- -0.06638 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02375 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05169 Eigenvalues --- 0.05806 0.07202 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10412 0.11071 0.11131 0.11742 Eigenvalues --- 0.13289 0.14513 0.16724 0.17271 0.25171 Eigenvalues --- 0.30783 0.31500 0.31749 0.32144 0.33624 Eigenvalues --- 0.34562 0.35180 0.35263 0.35500 0.36199 Eigenvalues --- 0.37233 0.37826 0.38939 0.39521 0.40344 Eigenvalues --- 0.40586 0.44244 0.49744 0.53866 0.60798 Eigenvalues --- 0.67285 1.17467 1.18361 Eigenvectors required to have negative eigenvalues: R14 R7 R20 D77 D75 1 0.57045 0.57038 -0.14528 -0.13514 0.13509 R8 R5 R10 D38 D19 1 0.12684 -0.12598 -0.12597 -0.11274 0.11273 Angle between quadratic step and forces= 81.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030750 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R2 2.87800 -0.00001 0.00000 -0.00001 -0.00001 2.87799 R3 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R4 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R5 2.63255 -0.00003 0.00000 -0.00007 -0.00007 2.63249 R6 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R7 4.08631 -0.00001 0.00000 0.00001 0.00001 4.08632 R8 2.64038 0.00000 0.00000 0.00003 0.00003 2.64040 R9 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R10 2.63249 0.00002 0.00000 0.00000 0.00000 2.63249 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R13 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R14 4.08605 -0.00001 0.00000 0.00027 0.00027 4.08632 R15 2.12107 0.00000 0.00000 0.00001 0.00001 2.12109 R16 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R17 2.81425 -0.00001 0.00000 -0.00001 -0.00001 2.81424 R18 2.66247 0.00003 0.00000 0.00008 0.00008 2.66255 R19 2.30653 0.00003 0.00000 0.00001 0.00001 2.30654 R20 2.66172 0.00000 0.00000 -0.00007 -0.00007 2.66166 R21 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R22 2.81427 -0.00001 0.00000 -0.00004 -0.00004 2.81424 R23 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R24 2.66258 -0.00001 0.00000 -0.00003 -0.00003 2.66255 R25 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 A1 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A2 1.92127 0.00000 0.00000 0.00003 0.00003 1.92130 A3 1.87550 0.00000 0.00000 -0.00003 -0.00003 1.87546 A4 1.91894 -0.00001 0.00000 -0.00004 -0.00004 1.91890 A5 1.90374 0.00000 0.00000 0.00004 0.00004 1.90377 A6 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A7 2.09313 0.00000 0.00000 -0.00011 -0.00011 2.09302 A8 2.02895 0.00000 0.00000 0.00012 0.00012 2.02907 A9 1.65506 0.00001 0.00000 0.00014 0.00014 1.65520 A10 2.09399 -0.00001 0.00000 -0.00007 -0.00007 2.09392 A11 1.68855 0.00000 0.00000 0.00006 0.00006 1.68861 A12 1.71114 0.00000 0.00000 -0.00005 -0.00005 1.71110 A13 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06326 A14 2.10713 0.00000 0.00000 0.00003 0.00003 2.10716 A15 2.10016 0.00000 0.00000 -0.00003 -0.00003 2.10013 A16 2.06323 0.00000 0.00000 0.00003 0.00003 2.06326 A17 2.10015 0.00000 0.00000 -0.00002 -0.00002 2.10013 A18 2.10720 0.00000 0.00000 -0.00003 -0.00003 2.10716 A19 2.09300 -0.00001 0.00000 0.00002 0.00002 2.09302 A20 2.09396 0.00000 0.00000 -0.00004 -0.00004 2.09392 A21 1.68874 -0.00001 0.00000 -0.00013 -0.00013 1.68861 A22 2.02901 0.00000 0.00000 0.00006 0.00006 2.02907 A23 1.65523 0.00001 0.00000 -0.00003 -0.00003 1.65520 A24 1.71103 0.00000 0.00000 0.00006 0.00006 1.71110 A25 1.98197 0.00000 0.00000 0.00003 0.00003 1.98199 A26 1.91896 0.00000 0.00000 -0.00006 -0.00006 1.91890 A27 1.90371 0.00001 0.00000 0.00006 0.00006 1.90377 A28 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A29 1.87545 0.00000 0.00000 0.00001 0.00001 1.87546 A30 1.85773 0.00000 0.00000 -0.00002 -0.00002 1.85771 A31 1.90278 -0.00002 0.00000 -0.00006 -0.00006 1.90272 A32 2.35204 -0.00001 0.00000 -0.00001 -0.00001 2.35203 A33 2.02832 0.00002 0.00000 0.00007 0.00007 2.02839 A34 1.74597 -0.00001 0.00000 -0.00025 -0.00025 1.74572 A35 1.87749 0.00000 0.00000 0.00008 0.00008 1.87757 A36 1.54663 0.00001 0.00000 0.00008 0.00008 1.54671 A37 1.86745 0.00001 0.00000 0.00003 0.00003 1.86748 A38 2.10330 -0.00001 0.00000 -0.00002 -0.00002 2.10329 A39 2.20169 0.00000 0.00000 0.00001 0.00001 2.20170 A40 1.87765 0.00000 0.00000 -0.00007 -0.00007 1.87757 A41 1.74567 0.00000 0.00000 0.00005 0.00005 1.74572 A42 1.54679 0.00000 0.00000 -0.00008 -0.00008 1.54671 A43 1.86745 0.00001 0.00000 0.00003 0.00003 1.86748 A44 2.20174 -0.00001 0.00000 -0.00004 -0.00004 2.20170 A45 2.10322 0.00000 0.00000 0.00007 0.00007 2.10329 A46 1.90274 0.00000 0.00000 -0.00002 -0.00002 1.90272 A47 2.35203 0.00000 0.00000 0.00001 0.00001 2.35203 A48 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A49 1.88431 0.00001 0.00000 0.00002 0.00002 1.88433 D1 0.56163 0.00001 0.00000 0.00057 0.00057 0.56220 D2 -2.96519 0.00000 0.00000 0.00040 0.00040 -2.96480 D3 -1.19490 0.00001 0.00000 0.00044 0.00044 -1.19446 D4 2.72160 0.00000 0.00000 0.00054 0.00054 2.72214 D5 -0.80523 0.00000 0.00000 0.00037 0.00037 -0.80486 D6 0.96507 0.00000 0.00000 0.00041 0.00041 0.96548 D7 -1.54539 0.00000 0.00000 0.00055 0.00055 -1.54484 D8 1.21097 0.00000 0.00000 0.00038 0.00038 1.21134 D9 2.98126 0.00000 0.00000 0.00042 0.00042 2.98168 D10 0.00068 0.00000 0.00000 -0.00068 -0.00068 0.00000 D11 2.16197 0.00000 0.00000 -0.00072 -0.00072 2.16125 D12 -2.09028 0.00000 0.00000 -0.00075 -0.00075 -2.09103 D13 -2.16056 0.00000 0.00000 -0.00069 -0.00069 -2.16125 D14 0.00073 0.00000 0.00000 -0.00073 -0.00073 0.00000 D15 2.03167 0.00000 0.00000 -0.00076 -0.00076 2.03091 D16 2.09173 0.00000 0.00000 -0.00070 -0.00070 2.09103 D17 -2.03016 0.00000 0.00000 -0.00074 -0.00074 -2.03091 D18 0.00077 0.00000 0.00000 -0.00077 -0.00077 0.00000 D19 -0.58757 -0.00001 0.00000 -0.00021 -0.00021 -0.58778 D20 2.72357 -0.00001 0.00000 -0.00018 -0.00018 2.72339 D21 2.95364 0.00000 0.00000 -0.00007 -0.00007 2.95357 D22 -0.01840 0.00000 0.00000 -0.00004 -0.00004 -0.01845 D23 1.14989 0.00000 0.00000 -0.00003 -0.00003 1.14986 D24 -1.82216 0.00000 0.00000 -0.00001 -0.00001 -1.82216 D25 3.05354 0.00000 0.00000 0.00021 0.00021 3.05374 D26 1.10648 0.00000 0.00000 0.00025 0.00025 1.10674 D27 -1.12197 0.00000 0.00000 0.00019 0.00019 -1.12178 D28 0.94270 0.00000 0.00000 0.00028 0.00028 0.94299 D29 -1.00435 0.00000 0.00000 0.00033 0.00033 -1.00402 D30 3.05038 0.00000 0.00000 0.00027 0.00027 3.05064 D31 -1.18063 0.00001 0.00000 0.00036 0.00036 -1.18027 D32 -3.12768 0.00000 0.00000 0.00040 0.00040 -3.12728 D33 0.92705 0.00000 0.00000 0.00034 0.00034 0.92739 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -2.97288 0.00000 0.00000 0.00015 0.00015 -2.97273 D36 2.97275 0.00000 0.00000 -0.00002 -0.00002 2.97273 D37 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D38 0.58793 0.00000 0.00000 -0.00016 -0.00016 0.58778 D39 -2.95354 0.00000 0.00000 -0.00003 -0.00003 -2.95357 D40 -1.14981 0.00000 0.00000 -0.00005 -0.00005 -1.14986 D41 -2.72308 0.00000 0.00000 -0.00030 -0.00030 -2.72339 D42 0.01863 0.00000 0.00000 -0.00018 -0.00018 0.01845 D43 1.82236 0.00000 0.00000 -0.00020 -0.00020 1.82216 D44 -0.56273 0.00000 0.00000 0.00053 0.00053 -0.56220 D45 -2.72274 0.00000 0.00000 0.00060 0.00060 -2.72214 D46 1.54421 0.00000 0.00000 0.00063 0.00063 1.54484 D47 2.96436 0.00000 0.00000 0.00043 0.00043 2.96480 D48 0.80435 0.00000 0.00000 0.00051 0.00051 0.80486 D49 -1.21188 0.00000 0.00000 0.00053 0.00053 -1.21134 D50 1.19409 -0.00001 0.00000 0.00037 0.00037 1.19446 D51 -0.96592 0.00000 0.00000 0.00044 0.00044 -0.96548 D52 -2.98215 0.00000 0.00000 0.00047 0.00047 -2.98168 D53 1.00370 0.00000 0.00000 0.00033 0.00033 1.00402 D54 -0.94329 -0.00001 0.00000 0.00030 0.00030 -0.94299 D55 -3.05089 -0.00001 0.00000 0.00024 0.00024 -3.05064 D56 -1.10706 0.00001 0.00000 0.00033 0.00033 -1.10674 D57 -3.05405 0.00000 0.00000 0.00030 0.00030 -3.05374 D58 1.12154 0.00000 0.00000 0.00025 0.00025 1.12178 D59 3.12701 0.00000 0.00000 0.00026 0.00026 3.12728 D60 1.18003 -0.00001 0.00000 0.00024 0.00024 1.18027 D61 -0.92757 0.00000 0.00000 0.00018 0.00018 -0.92739 D62 -1.94932 0.00000 0.00000 0.00011 0.00011 -1.94921 D63 0.00555 0.00000 0.00000 0.00011 0.00011 0.00566 D64 2.68718 0.00000 0.00000 0.00017 0.00017 2.68735 D65 1.20239 0.00000 0.00000 0.00015 0.00015 1.20254 D66 -3.12593 0.00000 0.00000 0.00015 0.00015 -3.12578 D67 -0.44429 0.00000 0.00000 0.00021 0.00021 -0.44409 D68 -0.00916 0.00000 0.00000 -0.00005 -0.00005 -0.00921 D69 3.12443 0.00000 0.00000 -0.00008 -0.00008 3.12435 D70 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 D71 1.86301 -0.00001 0.00000 -0.00036 -0.00036 1.86265 D72 -1.77207 -0.00001 0.00000 -0.00021 -0.00021 -1.77228 D73 -1.86250 0.00000 0.00000 -0.00015 -0.00015 -1.86266 D74 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D75 2.64822 0.00000 0.00000 0.00002 0.00002 2.64825 D76 1.77249 0.00000 0.00000 -0.00020 -0.00020 1.77228 D77 -2.64808 0.00000 0.00000 -0.00017 -0.00017 -2.64825 D78 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D79 1.94917 0.00000 0.00000 0.00004 0.00004 1.94921 D80 -1.20254 0.00000 0.00000 0.00000 0.00000 -1.20254 D81 -0.00575 0.00000 0.00000 0.00009 0.00009 -0.00566 D82 3.12572 0.00000 0.00000 0.00006 0.00006 3.12578 D83 -2.68734 0.00000 0.00000 -0.00001 -0.00001 -2.68735 D84 0.44413 0.00000 0.00000 -0.00004 -0.00004 0.44409 D85 0.00923 0.00000 0.00000 -0.00002 -0.00002 0.00921 D86 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001199 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-1.878951D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 -DE/DX = 0.0 ! ! R2 R(1,6) 1.523 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1224 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1261 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1024 -DE/DX = 0.0 ! ! R7 R(2,16) 2.1624 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3972 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1006 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3931 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1006 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4905 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1024 -DE/DX = 0.0 ! ! R14 R(5,17) 2.1622 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1224 -DE/DX = 0.0 ! ! R16 R(6,13) 1.1261 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4089 -DE/DX = 0.0 ! ! R19 R(15,23) 1.2206 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R24 R(18,19) 1.409 -DE/DX = 0.0 ! ! R25 R(18,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5599 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.0807 -DE/DX = 0.0 ! ! A3 A(2,1,14) 107.458 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.9471 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.0762 -DE/DX = 0.0 ! ! A6 A(7,1,14) 106.4383 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.9277 -DE/DX = 0.0 ! ! A8 A(1,2,8) 116.2501 -DE/DX = 0.0 ! ! A9 A(1,2,16) 94.8281 -DE/DX = 0.0 ! ! A10 A(3,2,8) 119.9769 -DE/DX = 0.0 ! ! A11 A(3,2,16) 96.7469 -DE/DX = 0.0 ! ! A12 A(8,2,16) 98.0413 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.2168 -DE/DX = 0.0 ! ! A14 A(2,3,9) 120.7295 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.3301 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.2144 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.3296 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.7334 -DE/DX = 0.0 ! ! A19 A(4,5,6) 119.9201 -DE/DX = 0.0 ! ! A20 A(4,5,11) 119.9752 -DE/DX = 0.0 ! ! A21 A(4,5,17) 96.7576 -DE/DX = 0.0 ! ! A22 A(6,5,11) 116.254 -DE/DX = 0.0 ! ! A23 A(6,5,17) 94.8375 -DE/DX = 0.0 ! ! A24 A(11,5,17) 98.0351 -DE/DX = 0.0 ! ! A25 A(1,6,5) 113.5584 -DE/DX = 0.0 ! ! A26 A(1,6,12) 109.9484 -DE/DX = 0.0 ! ! A27 A(1,6,13) 109.0746 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.0832 -DE/DX = 0.0 ! ! A29 A(5,6,13) 107.4554 -DE/DX = 0.0 ! ! A30 A(12,6,13) 106.4401 -DE/DX = 0.0 ! ! A31 A(16,15,19) 109.0215 -DE/DX = 0.0 ! ! A32 A(16,15,23) 134.7621 -DE/DX = 0.0 ! ! A33 A(19,15,23) 116.2143 -DE/DX = 0.0 ! ! A34 A(2,16,15) 100.0368 -DE/DX = 0.0 ! ! A35 A(2,16,17) 107.5722 -DE/DX = 0.0 ! ! A36 A(2,16,20) 88.6152 -DE/DX = 0.0 ! ! A37 A(15,16,17) 106.9967 -DE/DX = 0.0 ! ! A38 A(15,16,20) 120.5104 -DE/DX = 0.0 ! ! A39 A(17,16,20) 126.1478 -DE/DX = 0.0 ! ! A40 A(5,17,16) 107.5813 -DE/DX = 0.0 ! ! A41 A(5,17,18) 100.0196 -DE/DX = 0.0 ! ! A42 A(5,17,21) 88.6244 -DE/DX = 0.0 ! ! A43 A(16,17,18) 106.9969 -DE/DX = 0.0 ! ! A44 A(16,17,21) 126.1504 -DE/DX = 0.0 ! ! A45 A(18,17,21) 120.5058 -DE/DX = 0.0 ! ! A46 A(17,18,19) 109.019 -DE/DX = 0.0 ! ! A47 A(17,18,22) 134.7612 -DE/DX = 0.0 ! ! A48 A(19,18,22) 116.2176 -DE/DX = 0.0 ! ! A49 A(15,19,18) 107.9631 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 32.1792 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.8931 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -68.4625 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 155.9362 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -46.1361 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 55.2945 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -88.5445 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 69.3832 -DE/DX = 0.0 ! ! D9 D(14,1,2,16) 170.8138 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0388 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 123.8718 -DE/DX = 0.0 ! ! D12 D(2,1,6,13) -119.7642 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -123.7909 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 0.0421 -DE/DX = 0.0 ! ! D15 D(7,1,6,13) 116.406 -DE/DX = 0.0 ! ! D16 D(14,1,6,5) 119.8471 -DE/DX = 0.0 ! ! D17 D(14,1,6,12) -116.3199 -DE/DX = 0.0 ! ! D18 D(14,1,6,13) 0.0441 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -33.6653 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 156.0488 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) 169.2313 -DE/DX = 0.0 ! ! D22 D(8,2,3,9) -1.0545 -DE/DX = 0.0 ! ! D23 D(16,2,3,4) 65.884 -DE/DX = 0.0 ! ! D24 D(16,2,3,9) -104.4019 -DE/DX = 0.0 ! ! D25 D(1,2,16,15) 174.9547 -DE/DX = 0.0 ! ! D26 D(1,2,16,17) 63.3969 -DE/DX = 0.0 ! ! D27 D(1,2,16,20) -64.2843 -DE/DX = 0.0 ! ! D28 D(3,2,16,15) 54.0129 -DE/DX = 0.0 ! ! D29 D(3,2,16,17) -57.545 -DE/DX = 0.0 ! ! D30 D(3,2,16,20) 174.7739 -DE/DX = 0.0 ! ! D31 D(8,2,16,15) -67.6449 -DE/DX = 0.0 ! ! D32 D(8,2,16,17) -179.2028 -DE/DX = 0.0 ! ! D33 D(8,2,16,20) 53.1161 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 0.0002 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -170.3334 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) 170.3262 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) -0.0073 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 33.686 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -169.2254 -DE/DX = 0.0 ! ! D40 D(3,4,5,17) -65.8792 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -156.0211 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 1.0675 -DE/DX = 0.0 ! ! D43 D(10,4,5,17) 104.4137 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -32.2421 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -156.0017 -DE/DX = 0.0 ! ! D46 D(4,5,6,13) 88.4769 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 169.8456 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 46.0859 -DE/DX = 0.0 ! ! D49 D(11,5,6,13) -69.4354 -DE/DX = 0.0 ! ! D50 D(17,5,6,1) 68.4164 -DE/DX = 0.0 ! ! D51 D(17,5,6,12) -55.3433 -DE/DX = 0.0 ! ! D52 D(17,5,6,13) -170.8646 -DE/DX = 0.0 ! ! D53 D(4,5,17,16) 57.5075 -DE/DX = 0.0 ! ! D54 D(4,5,17,18) -54.0463 -DE/DX = 0.0 ! ! D55 D(4,5,17,21) -174.803 -DE/DX = 0.0 ! ! D56 D(6,5,17,16) -63.4301 -DE/DX = 0.0 ! ! D57 D(6,5,17,18) -174.9839 -DE/DX = 0.0 ! ! D58 D(6,5,17,21) 64.2594 -DE/DX = 0.0 ! ! D59 D(11,5,17,16) 179.1647 -DE/DX = 0.0 ! ! D60 D(11,5,17,18) 67.6109 -DE/DX = 0.0 ! ! D61 D(11,5,17,21) -53.1458 -DE/DX = 0.0 ! ! D62 D(19,15,16,2) -111.6878 -DE/DX = 0.0 ! ! D63 D(19,15,16,17) 0.3181 -DE/DX = 0.0 ! ! D64 D(19,15,16,20) 153.9643 -DE/DX = 0.0 ! ! D65 D(23,15,16,2) 68.8917 -DE/DX = 0.0 ! ! D66 D(23,15,16,17) -179.1024 -DE/DX = 0.0 ! ! D67 D(23,15,16,20) -25.4562 -DE/DX = 0.0 ! ! D68 D(16,15,19,18) -0.5246 -DE/DX = 0.0 ! ! D69 D(23,15,19,18) 179.0167 -DE/DX = 0.0 ! ! D70 D(2,16,17,5) 0.0224 -DE/DX = 0.0 ! ! D71 D(2,16,17,18) 106.7428 -DE/DX = 0.0 ! ! D72 D(2,16,17,21) -101.532 -DE/DX = 0.0 ! ! D73 D(15,16,17,5) -106.7135 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0069 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) 151.7321 -DE/DX = 0.0 ! ! D76 D(20,16,17,5) 101.556 -DE/DX = 0.0 ! ! D77 D(20,16,17,18) -151.7237 -DE/DX = 0.0 ! ! D78 D(20,16,17,21) 0.0016 -DE/DX = 0.0 ! ! D79 D(5,17,18,19) 111.6793 -DE/DX = 0.0 ! ! D80 D(5,17,18,22) -68.9005 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) -0.3297 -DE/DX = 0.0 ! ! D82 D(16,17,18,22) 179.0905 -DE/DX = 0.0 ! ! D83 D(21,17,18,19) -153.9734 -DE/DX = 0.0 ! ! D84 D(21,17,18,22) 25.4468 -DE/DX = 0.0 ! ! D85 D(17,18,19,15) 0.5289 -DE/DX = 0.0 ! ! D86 D(22,18,19,15) -179.0122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RAM1|ZDO|C10H10O3|RMT13|16-Oct-201 5|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Ti tle Card Required||0,1|C,1.0691689146,-0.6491014983,0.423143013|C,-0.2 483989384,-1.1915770728,0.860656541|C,-1.4148697274,-0.790069655,0.213 4862007|C,-1.4833208418,0.5176091543,-0.2738873951|C,-0.3813842916,1.3 48937746,-0.0862007856|C,0.9944792011,0.77607979,-0.1085740683|H,1.808 108347,-0.7050483583,1.2661651553|H,-0.2241918003,-2.1470902444,1.4098 645705|H,-2.313468408,-1.4254333854,0.2283265908|H,-2.436353474,0.9225 501011,-0.646896514|H,-0.4637033597,2.4281677259,-0.2952379905|H,1.696 4132983,1.4366540752,0.4665458508|H,1.3484566669,0.7890811584,-1.17753 44995|H,1.4600061712,-1.3247556809,-0.3885707611|C,-1.8015397086,-0.23 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-0.00000392,0.00000334,-0.00000566,0.00000240,-0.00000721,0.00000143,0 .00000021,0.00002768,-0.00001320|||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 14:56:04 2015.