Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8012. 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 02-Nov-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt. chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- endo_opt -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.73689 0.96134 -0.20026 O -2.59082 0.02763 -0.23477 C -1.73678 -0.90609 -0.20021 C -0.54094 -0.73974 -1.11951 C -0.54094 0.79505 -1.11946 H -0.20791 -1.03047 -2.10688 H -0.20779 1.08585 -2.10674 O -2.19689 -1.90618 0.25005 O -2.19706 1.96141 0.24998 C 0.67333 -0.92276 1.56174 C 1.16613 -1.33023 0.18904 C 1.166 1.25712 0.1893 C 0.67308 0.84927 1.56192 H 0.48544 -1.65408 2.32126 H 1.13504 -2.40884 0.22786 H 1.13475 2.33571 0.22836 H 0.48505 1.58037 2.32161 C 2.35697 -0.88635 -0.77215 H 2.18392 -1.4 -1.71097 H 3.25786 -1.29305 -0.33305 C 2.35698 0.81365 -0.77184 H 2.18429 1.32782 -1.71044 H 3.25781 1.22 -0.33226 Add virtual bond connecting atoms C11 and C4 Dist= 4.22D+00. Add virtual bond connecting atoms C12 and C5 Dist= 4.16D+00. -------- endo_opt -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45779 1.15068 -0.19162 O -2.16842 -0.00001 0.09111 C -1.45773 -1.15066 -0.19158 C -0.11854 -0.76737 -0.79364 C -0.11853 0.76742 -0.79358 H -0.04658 -1.18969 -1.78701 H -0.04643 1.18981 -1.7869 O -1.88652 -2.23521 0.0419 O -1.88661 2.23521 0.04186 C 0.90189 -0.65995 1.46065 C 1.03986 -1.29368 0.09224 C 1.03973 1.29367 0.09251 C 0.90177 0.65956 1.46082 H 0.81507 -1.26164 2.34236 H 1.00876 -2.37229 0.13106 H 1.00847 2.37226 0.13157 H 0.81485 1.26103 2.34268 C 2.35901 -0.78041 -0.54468 H 2.44718 -1.16354 -1.55494 H 3.19557 -1.1584 0.02725 C 2.35905 0.78072 -0.54428 H 2.44767 1.16439 -1.55428 H 3.1954 1.15836 0.02821 Iteration 1 RMS(Cart)= 0.09087289 RMS(Int)= 0.34969660 Iteration 2 RMS(Cart)= 0.03828583 RMS(Int)= 0.34504833 Iteration 3 RMS(Cart)= 0.03892766 RMS(Int)= 0.34367892 Iteration 4 RMS(Cart)= 0.00287785 RMS(Int)= 0.34352608 Iteration 5 RMS(Cart)= 0.00011453 RMS(Int)= 0.34348490 Iteration 6 RMS(Cart)= 0.00002894 RMS(Int)= 0.34347327 Iteration 7 RMS(Cart)= 0.00000809 RMS(Int)= 0.34346998 Iteration 8 RMS(Cart)= 0.00000228 RMS(Int)= 0.34346906 Iteration 9 RMS(Cart)= 0.00000064 RMS(Int)= 0.34346880 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.34346872 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.34346870 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.34346870 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34346870 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34346870 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34346870 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34346870 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34346870 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34346870 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.3920 2.5019 0.1095 0.1099 1.0042 2 2.8677 2.8675 0.0000 -0.0002 3 2.2476 2.2476 0.0000 0.0000 4 2.3921 2.5021 0.1094 0.1100 1.0049 5 2.8677 2.8677 0.0000 0.0000 6 2.2476 2.2476 0.0000 0.0000 7 2.9003 2.8720 0.0000 -0.0283 8 2.0443 2.0443 0.0000 0.0000 9 4.2150 3.5648 -0.6426 -0.6502 1.0118 10 2.0443 2.0443 0.0000 0.0000 11 4.1574 3.5354 -0.6138 -0.6220 1.0133 12 2.8617 2.8705 0.0000 0.0088 13 3.3486 2.9473 -0.4276 -0.4014 0.9388 14 2.0239 2.0239 0.0000 0.0000 15 2.0404 2.0404 0.0000 0.0000 16 3.0111 2.9725 -0.0390 -0.0387 0.9926 17 2.8618 2.8707 0.0000 0.0089 18 2.0404 2.0404 0.0000 0.0000 19 3.0111 2.9728 -0.0389 -0.0383 0.9835 20 2.0239 2.0239 0.0000 0.0000 21 2.0486 2.0486 0.0000 0.0000 22 2.0439 2.0439 0.0000 0.0000 23 3.2125 3.0828 -0.1312 -0.1297 0.9883 24 2.0486 2.0486 0.0000 0.0000 25 2.0439 2.0439 0.0000 0.0000 26 2.0201 1.9864 -0.0593 -0.0337 0.5688 27 1.9493 2.0399 0.0923 0.0906 0.9815 28 2.2477 2.2418 0.0000 -0.0059 29 1.6591 1.8225 0.1546 0.1634 1.0568 30 2.0200 1.9867 -0.0592 -0.0333 0.5622 31 1.9493 2.0397 0.0923 0.0904 0.9796 32 2.2477 2.2416 0.0000 -0.0060 33 1.6806 1.7604 0.0728 0.0798 1.0962 34 2.4435 2.1314 -0.2711 -0.3121 1.1509 35 1.7913 1.8591 0.0669 0.0679 1.0140 36 1.8429 1.9497 0.0645 0.1068 1.6559 37 1.8387 1.8728 0.0392 0.0341 0.8699 38 1.8015 1.8747 0.0594 0.0732 1.2324 39 1.6806 1.7610 0.0728 0.0804 1.1050 40 2.4435 2.1312 -0.2711 -0.3122 1.1515 41 1.8009 1.8668 0.0621 0.0659 1.0620 42 1.8429 1.9510 0.0645 0.1080 1.6755 43 1.7824 1.8452 0.0674 0.0628 0.9321 44 1.8209 1.8873 0.0497 0.0664 1.3357 45 1.8434 1.9161 0.0797 0.0727 0.9125 46 2.1132 2.1174 0.0000 0.0041 47 2.3223 2.2482 -0.0775 -0.0741 0.9560 48 1.7839 1.8147 0.0490 0.0308 0.6271 49 1.8375 1.8730 0.0391 0.0355 0.9079 50 1.7156 1.8022 0.0738 0.0866 1.1729 51 1.7996 1.8667 0.0821 0.0670 0.8169 52 2.3675 2.1570 -0.2408 -0.2105 0.8741 53 1.8981 1.9290 0.0256 0.0309 1.2065 54 1.8030 1.8268 0.0395 0.0238 0.6021 55 1.7812 1.8451 0.0673 0.0639 0.9503 56 1.7342 1.8132 0.0646 0.0790 1.2238 57 1.7996 1.8666 0.0821 0.0670 0.8158 58 2.3675 2.1567 -0.2409 -0.2108 0.8751 59 1.8981 1.9296 0.0256 0.0315 1.2308 60 1.8433 1.9161 0.0797 0.0727 0.9128 61 2.3223 2.2482 -0.0775 -0.0741 0.9558 62 2.1132 2.1173 0.0000 0.0041 63 1.8453 1.8781 0.0333 0.0327 0.9815 64 1.8472 1.8746 0.0272 0.0275 1.0100 65 1.8530 1.8795 0.0274 0.0265 0.9700 66 1.8822 1.8842 0.0000 0.0020 67 2.0646 2.0010 -0.0662 -0.0636 0.9618 68 1.9562 1.9416 -0.0143 -0.0146 1.0234 69 1.8529 1.8799 0.0274 0.0269 0.9845 70 1.8454 1.8781 0.0334 0.0327 0.9798 71 1.8471 1.8744 0.0272 0.0273 1.0027 72 2.0648 2.0008 -0.0662 -0.0640 0.9655 73 1.9560 1.9415 -0.0142 -0.0145 1.0211 74 1.8822 1.8842 0.0000 0.0021 75 0.7856 0.4368 -0.3704 -0.3488 0.9417 76 -2.7038 -2.8747 -0.1898 -0.1709 0.9005 77 -0.5011 -0.2673 0.2378 0.2338 0.9832 78 1.6546 1.9063 0.2165 0.2517 1.1629 79 -2.3172 -2.1927 0.1154 0.1245 1.0784 80 3.0590 3.0681 0.0213 0.0092 0.4318 81 -1.0686 -1.0414 0.0000 0.0271 82 1.2428 1.1427 -0.1010 -0.1001 0.9907 83 -0.7857 -0.4368 0.3704 0.3489 0.9420 84 2.7039 2.8748 0.1898 0.1709 0.9005 85 0.5013 0.2669 -0.2378 -0.2343 0.9855 86 -1.6544 -1.9045 -0.2165 -0.2501 1.1553 87 2.3743 2.2198 -0.1439 -0.1545 1.0737 88 -3.0589 -3.0685 -0.0213 -0.0096 0.4496 89 1.0686 1.0433 0.0000 -0.0254 90 -1.1859 -1.1156 0.0726 0.0703 0.9679 91 -0.0001 0.0002 0.0000 0.0003 92 -2.5516 -2.2913 0.2429 0.2604 1.0717 93 1.8321 1.9423 0.1170 0.1102 0.9423 94 2.5514 2.2907 -0.2429 -0.2608 1.0733 95 -0.0001 -0.0008 0.0000 -0.0007 96 -1.8996 -2.0504 -0.1260 -0.1508 1.1974 97 -1.8323 -1.9421 -0.1170 -0.1098 0.9387 98 1.8994 2.0496 0.1259 0.1502 1.1929 99 -0.0001 0.0000 0.0000 0.0001 100 -0.5311 -0.7616 -0.2625 -0.2305 0.8780 101 1.3441 1.2123 -0.1277 -0.1318 1.0317 102 -2.9822 -3.0325 -0.0484 -0.0503 1.0401 103 1.2186 1.1121 -0.1354 -0.1066 0.7870 104 3.0938 3.0860 -0.0006 -0.0078 105 -1.2324 -1.1588 0.0787 0.0736 0.9348 106 -3.1353 -3.0724 3.1322 0.0630 0.0201 107 -1.2602 -1.0985 0.1255 0.1617 1.2888 108 0.6968 0.9399 0.2048 0.2431 1.1872 109 0.5066 0.7479 0.2749 0.2413 0.8778 110 -1.3572 -1.2199 0.1344 0.1373 1.0217 111 2.9779 3.0309 0.0506 0.0530 1.0469 112 -1.2304 -1.1184 0.1414 0.1121 0.7923 113 -3.0942 -3.0862 0.0009 0.0081 114 1.2409 1.1646 -0.0829 -0.0763 0.9205 115 3.1365 3.0729 -3.1327 -0.0636 0.0203 116 1.2727 1.1051 -0.1316 -0.1676 1.2733 117 -0.6754 -0.9273 -0.2154 -0.2520 1.1695 118 -1.2220 -1.1425 0.1114 0.0795 0.7141 119 -3.1261 -3.1209 0.0059 0.0052 120 0.7962 0.8939 0.1062 0.0977 0.9198 121 2.0066 2.0543 0.0689 0.0477 0.6919 122 0.1025 0.0758 -0.0365 -0.0266 0.7279 123 -2.2584 -2.1925 0.0638 0.0659 1.0326 124 -0.0002 -0.0001 0.0000 0.0000 125 -3.0395 -3.0812 -0.0499 -0.0418 0.8363 126 3.0394 3.0809 0.0499 0.0415 0.8317 127 0.0001 -0.0001 0.0000 -0.0002 128 -0.9630 -1.0019 -0.0440 -0.0390 0.8854 129 -2.9570 -3.0266 -0.0746 -0.0696 0.9328 130 1.2443 1.1638 -0.0876 -0.0805 0.9190 131 -3.0061 -3.0442 -0.0325 -0.0382 1.1725 132 1.2830 1.2143 -0.0631 -0.0688 1.0893 133 -0.7988 -0.8785 -0.0761 -0.0797 1.0467 134 0.9449 0.9965 0.0491 0.0516 1.0496 135 -1.0491 -1.0282 0.0185 0.0209 1.1298 136 -3.1310 -3.1210 0.0055 0.0100 137 1.2764 1.1683 -0.1386 -0.1081 0.7801 138 -1.9524 -2.0284 -0.0961 -0.0761 0.7917 139 3.1263 3.1208 -0.0059 -0.0055 140 -0.1025 -0.0759 0.0366 0.0266 0.7268 141 -0.7960 -0.8934 -0.1063 -0.0973 0.9157 142 2.2583 2.1930 -0.0638 -0.0653 1.0234 143 -1.2979 -1.1896 0.1146 0.1083 0.9450 144 0.9096 0.9762 0.0709 0.0666 0.9388 145 2.9037 3.0008 0.1015 0.0971 0.9570 146 0.7990 0.8785 0.0762 0.0795 1.0428 147 3.0066 3.0443 0.0325 0.0378 1.1607 148 -1.2826 -1.2142 0.0631 0.0683 1.0824 149 3.1312 3.1213 -0.0054 -0.0099 150 -0.9445 -0.9961 -0.0491 -0.0516 1.0506 151 1.0496 1.0286 -0.0185 -0.0211 1.1357 152 -0.0002 -0.0002 -0.0001 0.0000 153 -2.0680 -2.0898 -0.0201 -0.0218 1.0839 154 2.0086 2.0495 0.0415 0.0410 0.9878 155 2.0675 2.0892 0.0200 0.0217 1.0857 156 -0.0003 -0.0004 0.0000 -0.0001 157 -2.2070 -2.1443 0.0615 0.0627 1.0190 158 -2.0091 -2.0500 -0.0416 -0.0410 0.9855 159 2.2063 2.1436 -0.0616 -0.0628 1.0183 160 -0.0003 -0.0003 0.0000 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.324 1.2658 1.3817 estimate D2E/DX2 ! ! R2 R(1,5) 1.5174 1.5175 1.5175 estimate D2E/DX2 ! ! R3 R(1,9) 1.1894 1.1894 1.1894 estimate D2E/DX2 ! ! R4 R(2,3) 1.3241 1.2659 1.3817 estimate D2E/DX2 ! ! R5 R(3,4) 1.5175 1.5175 1.5175 estimate D2E/DX2 ! ! R6 R(3,8) 1.1894 1.1894 1.1894 estimate D2E/DX2 ! ! R7 R(4,5) 1.5198 1.5348 1.5348 estimate D2E/DX2 ! ! R8 R(4,6) 1.0818 1.0818 1.0818 estimate D2E/DX2 ! ! R9 R(4,11) 1.8864 2.2305 1.5504 estimate D2E/DX2 ! ! R10 R(5,7) 1.0818 1.0818 1.0818 estimate D2E/DX2 ! ! R11 R(5,12) 1.8709 2.2 1.5504 estimate D2E/DX2 ! ! R12 R(10,11) 1.519 1.5143 1.5143 estimate D2E/DX2 ! ! R13 R(10,13) 1.5596 1.772 1.3195 estimate D2E/DX2 ! ! R14 R(10,14) 1.071 1.071 1.071 estimate D2E/DX2 ! ! R15 R(11,15) 1.0798 1.0798 1.0798 estimate D2E/DX2 ! ! R16 R(11,18) 1.573 1.5934 1.5522 estimate D2E/DX2 ! ! R17 R(12,13) 1.5191 1.5144 1.5144 estimate D2E/DX2 ! ! R18 R(12,16) 1.0797 1.0797 1.0797 estimate D2E/DX2 ! ! R19 R(12,21) 1.5731 1.5934 1.5522 estimate D2E/DX2 ! ! R20 R(13,17) 1.071 1.071 1.071 estimate D2E/DX2 ! ! R21 R(18,19) 1.0841 1.0841 1.0841 estimate D2E/DX2 ! ! R22 R(18,20) 1.0816 1.0816 1.0816 estimate D2E/DX2 ! ! R23 R(18,21) 1.6314 1.7 1.5611 estimate D2E/DX2 ! ! R24 R(21,22) 1.0841 1.0841 1.0841 estimate D2E/DX2 ! ! R25 R(21,23) 1.0816 1.0816 1.0816 estimate D2E/DX2 ! ! A1 A(2,1,5) 113.8106 115.7423 108.95 estimate D2E/DX2 ! ! A2 A(2,1,9) 116.8778 111.688 122.2632 estimate D2E/DX2 ! ! A3 A(5,1,9) 128.446 128.7816 128.7816 estimate D2E/DX2 ! ! A4 A(1,2,3) 104.4219 95.0605 112.7779 estimate D2E/DX2 ! ! A5 A(2,3,4) 113.8305 115.7387 108.9506 estimate D2E/DX2 ! ! A6 A(2,3,8) 116.8677 111.6887 122.2623 estimate D2E/DX2 ! ! A7 A(4,3,8) 128.4366 128.7819 128.7819 estimate D2E/DX2 ! ! A8 A(3,4,5) 100.8623 96.2925 104.6298 estimate D2E/DX2 ! ! A9 A(3,4,6) 122.1206 140.0 108.9296 estimate D2E/DX2 ! ! A10 A(3,4,11) 106.5198 102.6319 110.3001 estimate D2E/DX2 ! ! A11 A(5,4,6) 111.7086 105.5911 112.9799 estimate D2E/DX2 ! ! A12 A(5,4,11) 107.3044 105.3499 109.8433 estimate D2E/DX2 ! ! A13 A(6,4,11) 107.4143 103.2198 110.0268 estimate D2E/DX2 ! ! A14 A(1,5,4) 100.8983 96.2922 104.6294 estimate D2E/DX2 ! ! A15 A(1,5,7) 122.1115 140.0 108.9311 estimate D2E/DX2 ! ! A16 A(1,5,12) 106.9617 103.186 110.2967 estimate D2E/DX2 ! ! A17 A(4,5,7) 111.7822 105.5922 112.9808 estimate D2E/DX2 ! ! A18 A(4,5,12) 105.723 102.1258 109.8441 estimate D2E/DX2 ! ! A19 A(7,5,12) 108.135 104.3307 110.0271 estimate D2E/DX2 ! ! A20 A(11,10,13) 109.783 105.6177 114.7474 estimate D2E/DX2 ! ! A21 A(11,10,14) 121.3155 121.0786 121.0786 estimate D2E/DX2 ! ! A22 A(13,10,14) 128.8115 133.0586 124.1739 estimate D2E/DX2 ! ! A23 A(4,11,10) 103.9724 102.2104 107.8302 estimate D2E/DX2 ! ! A24 A(4,11,15) 107.3148 105.2786 109.7638 estimate D2E/DX2 ! ! A25 A(4,11,18) 103.258 98.2988 106.7547 estimate D2E/DX2 ! ! A26 A(10,11,15) 106.9519 103.1104 112.5156 estimate D2E/DX2 ! ! A27 A(10,11,18) 123.5856 135.6472 108.0494 estimate D2E/DX2 ! ! A28 A(15,11,18) 110.5234 108.7527 111.688 estimate D2E/DX2 ! ! A29 A(5,12,13) 104.6658 103.3024 107.8313 estimate D2E/DX2 ! ! A30 A(5,12,16) 105.718 102.0561 109.7627 estimate D2E/DX2 ! ! A31 A(5,12,21) 103.8878 99.3598 106.7597 estimate D2E/DX2 ! ! A32 A(13,12,16) 106.947 103.1101 112.5166 estimate D2E/DX2 ! ! A33 A(13,12,21) 123.5695 135.6483 108.043 estimate D2E/DX2 ! ! A34 A(16,12,21) 110.5593 108.7522 111.6887 estimate D2E/DX2 ! ! A35 A(10,13,12) 109.7826 105.6154 114.746 estimate D2E/DX2 ! ! A36 A(10,13,17) 128.8134 133.0593 124.1749 estimate D2E/DX2 ! ! A37 A(12,13,17) 121.314 121.079 121.079 estimate D2E/DX2 ! ! A38 A(11,18,19) 107.6056 105.7304 109.5514 estimate D2E/DX2 ! ! A39 A(11,18,20) 107.409 105.8342 108.9527 estimate D2E/DX2 ! ! A40 A(11,18,21) 107.6897 106.1689 109.3047 estimate D2E/DX2 ! ! A41 A(19,18,20) 107.9557 107.8411 107.8411 estimate D2E/DX2 ! ! A42 A(19,18,21) 114.6474 118.2932 110.7119 estimate D2E/DX2 ! ! A43 A(20,18,21) 111.2449 112.0825 110.4456 estimate D2E/DX2 ! ! A44 A(12,21,18) 107.7102 106.1661 109.3029 estimate D2E/DX2 ! ! A45 A(12,21,22) 107.6076 105.735 109.5573 estimate D2E/DX2 ! ! A46 A(12,21,23) 107.3945 105.8317 108.9489 estimate D2E/DX2 ! ! A47 A(18,21,22) 114.6392 118.3039 110.7125 estimate D2E/DX2 ! ! A48 A(18,21,23) 111.2417 112.0726 110.4452 estimate D2E/DX2 ! ! A49 A(22,21,23) 107.9586 107.8406 107.8406 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 25.0281 45.0125 2.5675 estimate D2E/DX2 ! ! D2 D(9,1,2,3) -164.7109 -154.9185 -176.6673 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -15.3157 -28.7099 -1.465 estimate D2E/DX2 ! ! D4 D(2,1,5,7) 109.2243 94.8014 119.6065 estimate D2E/DX2 ! ! D5 D(2,1,5,12) -125.6343 -132.7669 -119.5385 estimate D2E/DX2 ! ! D6 D(9,1,5,4) 175.792 175.2652 177.7049 estimate D2E/DX2 ! ! D7 D(9,1,5,7) -59.668 -61.2236 -61.2236 estimate D2E/DX2 ! ! D8 D(9,1,5,12) 65.4735 71.2082 59.6314 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -25.0249 -45.017 -2.5712 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 164.7131 154.9207 176.6699 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 15.295 28.7206 1.4742 estimate D2E/DX2 ! ! D12 D(2,3,4,6) -109.1192 -94.7892 -119.5957 estimate D2E/DX2 ! ! D13 D(2,3,4,11) 127.1851 136.0362 119.5486 estimate D2E/DX2 ! ! D14 D(8,3,4,5) -175.8111 -175.2626 -177.7026 estimate D2E/DX2 ! ! D15 D(8,3,4,6) 59.7746 61.2276 61.2276 estimate D2E/DX2 ! ! D16 D(8,3,4,11) -63.921 -67.947 -59.6282 estimate D2E/DX2 ! ! D17 D(3,4,5,1) 0.0116 -0.0063 -0.0054 estimate D2E/DX2 ! ! D18 D(3,4,5,7) -131.2803 -146.1978 -118.3585 estimate D2E/DX2 ! ! D19 D(3,4,5,12) 111.2864 104.9702 118.3761 estimate D2E/DX2 ! ! D20 D(6,4,5,1) 131.2449 146.1848 118.3457 estimate D2E/DX2 ! ! D21 D(6,4,5,7) -0.0469 -0.0067 -0.0074 estimate D2E/DX2 ! ! D22 D(6,4,5,12) -117.4803 -108.8387 -123.2728 estimate D2E/DX2 ! ! D23 D(11,4,5,1) -111.2757 -104.9826 -118.3906 estimate D2E/DX2 ! ! D24 D(11,4,5,7) 117.4325 108.8258 123.2563 estimate D2E/DX2 ! ! D25 D(11,4,5,12) -0.0008 -0.0062 -0.0091 estimate D2E/DX2 ! ! D26 D(3,4,11,10) -43.638 -30.4302 -60.5162 estimate D2E/DX2 ! ! D27 D(3,4,11,15) 69.4589 77.009 62.3723 estimate D2E/DX2 ! ! D28 D(3,4,11,18) -173.7499 -170.8656 -176.4118 estimate D2E/DX2 ! ! D29 D(5,4,11,10) 63.7166 69.8229 54.3052 estimate D2E/DX2 ! ! D30 D(5,4,11,15) 176.8135 177.2622 177.1937 estimate D2E/DX2 ! ! D31 D(5,4,11,18) -66.3953 -70.6124 -61.5904 estimate D2E/DX2 ! ! D32 D(6,4,11,10) -176.035 -179.6418 179.2862 estimate D2E/DX2 ! ! D33 D(6,4,11,15) -62.938 -72.2025 -57.8254 estimate D2E/DX2 ! ! D34 D(6,4,11,18) 53.8531 39.9229 63.3905 estimate D2E/DX2 ! ! D35 D(1,5,12,13) 42.8523 29.026 60.5287 estimate D2E/DX2 ! ! D36 D(1,5,12,16) -69.8944 -77.762 -62.361 estimate D2E/DX2 ! ! D37 D(1,5,12,21) 173.6575 170.6231 176.4199 estimate D2E/DX2 ! ! D38 D(4,5,12,13) -64.0782 -70.4987 -54.2908 estimate D2E/DX2 ! ! D39 D(4,5,12,16) -176.825 -177.2867 -177.1805 estimate D2E/DX2 ! ! D40 D(4,5,12,21) 66.7269 71.0984 61.6004 estimate D2E/DX2 ! ! D41 D(7,5,12,13) 176.0633 179.7073 -179.2737 estimate D2E/DX2 ! ! D42 D(7,5,12,16) 63.3165 72.9193 57.8366 estimate D2E/DX2 ! ! D43 D(7,5,12,21) -53.1315 -38.6956 -63.3825 estimate D2E/DX2 ! ! D44 D(13,10,11,4) -65.4578 -70.014 -57.2536 estimate D2E/DX2 ! ! D45 D(13,10,11,15) -178.8154 -179.1145 -178.4416 estimate D2E/DX2 ! ! D46 D(13,10,11,18) 51.216 45.618 57.7901 estimate D2E/DX2 ! ! D47 D(14,10,11,4) 117.7035 114.9706 122.87 estimate D2E/DX2 ! ! D48 D(14,10,11,15) 4.3458 5.8701 1.682 estimate D2E/DX2 ! ! D49 D(14,10,11,18) -125.6228 -129.3974 -122.0863 estimate D2E/DX2 ! ! D50 D(11,10,13,12) -0.0086 -0.0088 -0.0043 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -176.5421 -174.1494 -179.8714 estimate D2E/DX2 ! ! D52 D(14,10,13,12) 176.5251 174.1456 179.8678 estimate D2E/DX2 ! ! D53 D(14,10,13,17) -0.0084 0.005 0.0006 estimate D2E/DX2 ! ! D54 D(4,11,18,19) -57.4064 -55.1747 -60.216 estimate D2E/DX2 ! ! D55 D(4,11,18,20) -173.4118 -169.4259 -177.9724 estimate D2E/DX2 ! ! D56 D(4,11,18,21) 66.6805 71.2931 61.2549 estimate D2E/DX2 ! ! D57 D(10,11,18,19) -174.4221 -172.2361 -175.965 estimate D2E/DX2 ! ! D58 D(10,11,18,20) 69.5725 73.5127 66.2786 estimate D2E/DX2 ! ! D59 D(10,11,18,21) -50.3351 -45.7683 -54.4941 estimate D2E/DX2 ! ! D60 D(15,11,18,19) 57.0937 54.1397 59.7688 estimate D2E/DX2 ! ! D61 D(15,11,18,20) -58.9117 -60.1114 -57.9876 estimate D2E/DX2 ! ! D62 D(15,11,18,21) -178.8193 -179.3925 -178.7604 estimate D2E/DX2 ! ! D63 D(5,12,13,10) 66.9407 73.1345 57.2558 estimate D2E/DX2 ! ! D64 D(5,12,13,17) -116.2205 -111.8618 -122.8726 estimate D2E/DX2 ! ! D65 D(16,12,13,10) 178.8097 179.1225 178.4437 estimate D2E/DX2 ! ! D66 D(16,12,13,17) -4.3515 -5.8738 -1.6847 estimate D2E/DX2 ! ! D67 D(21,12,13,10) -51.1873 -45.6102 -57.7911 estimate D2E/DX2 ! ! D68 D(21,12,13,17) 125.6514 129.3935 122.0806 estimate D2E/DX2 ! ! D69 D(5,12,21,18) -68.1585 -74.3634 -61.2311 estimate D2E/DX2 ! ! D70 D(5,12,21,22) 55.932 52.1181 60.2431 estimate D2E/DX2 ! ! D71 D(5,12,21,23) 171.9345 166.3695 178.0 estimate D2E/DX2 ! ! D72 D(13,12,21,18) 50.3371 45.7813 54.5185 estimate D2E/DX2 ! ! D73 D(13,12,21,22) 174.4275 172.2628 175.9927 estimate D2E/DX2 ! ! D74 D(13,12,21,23) -69.57 -73.4857 -66.2503 estimate D2E/DX2 ! ! D75 D(16,12,21,18) 178.8386 179.4054 178.7819 estimate D2E/DX2 ! ! D76 D(16,12,21,22) -57.0709 -54.1131 -59.7438 estimate D2E/DX2 ! ! D77 D(16,12,21,23) 58.9316 60.1384 58.0131 estimate D2E/DX2 ! ! D78 D(11,18,21,12) -0.0112 -0.0096 -0.0177 estimate D2E/DX2 ! ! D79 D(11,18,21,22) -119.7352 -118.4866 -120.7904 estimate D2E/DX2 ! ! D80 D(11,18,21,23) 117.4293 115.0815 119.8348 estimate D2E/DX2 ! ! D81 D(19,18,21,12) 119.7009 118.457 120.7484 estimate D2E/DX2 ! ! D82 D(19,18,21,22) -0.0231 -0.02 -0.0243 estimate D2E/DX2 ! ! D83 D(19,18,21,23) -122.8586 -126.4519 -119.3991 estimate D2E/DX2 ! ! D84 D(20,18,21,12) -117.4587 -115.1102 -119.8763 estimate D2E/DX2 ! ! D85 D(20,18,21,22) 122.8173 126.4127 119.351 estimate D2E/DX2 ! ! D86 D(20,18,21,23) -0.0182 -0.0192 -0.0238 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.666897 1.063150 -0.200181 2 8 0 -2.474145 0.020956 -0.077422 3 6 0 -1.678384 -1.029466 -0.205843 4 6 0 -0.414518 -0.748091 -0.997214 5 6 0 -0.406459 0.771675 -0.993181 6 1 0 -0.257233 -1.146447 -1.990645 7 1 0 -0.244196 1.174883 -1.983828 8 8 0 -2.114536 -2.079931 0.141892 9 8 0 -2.091249 2.116541 0.153219 10 6 0 0.679866 -0.807431 1.462152 11 6 0 1.028279 -1.319704 0.075217 12 6 0 1.041870 1.268134 0.082018 13 6 0 0.687920 0.752163 1.466265 14 1 0 0.520717 -1.480027 2.280251 15 1 0 0.988933 -2.397859 0.118753 16 1 0 1.013531 2.346387 0.131293 17 1 0 0.535587 1.422067 2.287857 18 6 0 2.290228 -0.846221 -0.735647 19 1 0 2.234476 -1.295334 -1.720717 20 1 0 3.163466 -1.244141 -0.236715 21 6 0 2.298888 0.785122 -0.731199 22 1 0 2.248327 1.240022 -1.713889 23 1 0 3.176152 1.170967 -0.229837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.323967 0.000000 3 C 2.092656 1.324052 0.000000 4 C 2.341861 2.383173 1.517497 0.000000 5 C 1.517403 2.382754 2.341325 1.519793 0.000000 6 H 3.174151 3.152451 2.284485 1.081818 2.167116 7 H 2.284286 3.152556 3.174474 2.168006 1.081799 8 O 3.193173 2.142695 1.189379 2.441602 3.512488 9 O 1.189368 2.142727 3.193234 3.512981 2.441600 10 C 3.430703 3.606148 2.897041 2.692522 3.114858 11 C 3.608021 3.753351 2.736651 1.886402 2.752056 12 C 2.731130 3.734064 3.572340 2.711268 1.870877 13 C 2.901537 3.593924 3.401403 3.087857 2.692011 14 H 4.172043 4.096434 3.349584 3.485996 4.079850 15 H 4.374213 4.228719 3.015367 2.436553 3.637233 16 H 2.990195 4.197032 4.330872 3.590076 2.400111 17 H 3.342169 4.076291 4.138868 4.050182 3.475007 18 C 4.426202 4.887178 4.008011 2.719136 3.155319 19 H 4.805745 5.157921 4.204283 2.800018 3.431672 20 H 5.353255 5.780009 4.846705 3.691395 4.168947 21 C 4.010827 4.877829 4.403115 3.127951 2.718036 22 H 4.201378 5.144501 4.779523 3.399554 2.790459 23 H 4.844340 5.768155 5.330009 4.143014 3.684729 6 7 8 9 10 6 H 0.000000 7 H 2.321376 0.000000 8 O 2.978033 4.314009 0.000000 9 O 4.313566 2.977464 4.196551 0.000000 10 C 3.593729 4.081451 3.342308 4.235799 0.000000 11 C 2.439333 3.475892 3.234142 4.641693 1.519014 12 C 3.437121 2.435238 4.601741 3.246736 2.518688 13 C 4.055645 3.598705 4.198628 3.362944 1.559620 14 H 4.353967 5.080946 3.446305 4.927670 1.070981 15 H 2.751095 4.325037 3.119797 5.465209 2.104686 16 H 4.279877 2.725442 5.420074 3.113353 3.439344 17 H 5.052861 4.349305 4.887976 3.455321 2.381863 18 C 2.855646 3.473633 4.657688 5.363337 2.724902 19 H 2.510705 3.509275 4.795707 5.819314 3.575683 20 H 3.845386 4.529486 5.357163 6.249660 3.040581 21 C 3.442516 2.861515 5.333772 4.672063 3.157253 22 H 3.471262 2.507943 5.787969 4.804820 4.091378 23 H 4.500998 3.843862 6.220763 5.365291 3.606706 11 12 13 14 15 11 C 0.000000 12 C 2.587883 0.000000 13 C 2.518629 1.519094 0.000000 14 H 2.268369 3.557558 2.381848 0.000000 15 H 1.079751 3.666559 3.439336 2.394518 0.000000 16 H 3.666549 1.079750 2.104691 4.416144 4.744326 17 H 3.557503 2.268423 1.070976 2.902142 4.416149 18 C 1.572959 2.587948 3.157632 3.553663 2.197942 19 H 2.163535 3.353138 4.091569 4.356469 2.480038 20 H 2.159174 3.303678 3.607450 3.657168 2.487171 21 C 2.587478 1.573124 2.724913 4.166728 3.545387 22 H 3.352852 2.163704 3.575788 5.131906 4.263664 23 H 3.303007 2.159133 3.040306 4.514382 4.200234 16 17 18 19 20 16 H 0.000000 17 H 2.394487 0.000000 18 C 3.546024 4.167190 0.000000 19 H 4.264127 5.132169 1.084055 0.000000 20 H 4.201135 4.515293 1.081581 1.751544 0.000000 21 C 2.198541 3.553819 1.631372 2.304689 2.260512 22 H 2.480617 4.356672 2.304588 2.535404 3.031599 23 H 2.487761 3.657105 2.260476 3.031851 2.415151 21 22 23 21 C 0.000000 22 H 1.084054 0.000000 23 H 1.081588 1.751582 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502810 -1.035965 -0.195675 2 8 0 2.291870 0.023658 -0.109232 3 6 0 1.469059 1.056388 -0.207034 4 6 0 0.179731 0.745380 -0.944398 5 6 0 0.204523 -0.774190 -0.936240 6 1 0 -0.027241 1.136913 -1.931410 7 1 0 0.009926 -1.184128 -1.918263 8 8 0 1.896603 2.117108 0.119619 9 8 0 1.964034 -2.078840 0.142379 10 6 0 -0.812498 0.789644 1.558241 11 6 0 -1.229195 1.289649 0.185739 12 6 0 -1.186851 -1.297850 0.199559 13 6 0 -0.786841 -0.769743 1.566578 14 1 0 -0.633977 1.468256 2.367323 15 1 0 -1.211262 2.368540 0.224908 16 1 0 -1.133314 -2.375077 0.250303 17 1 0 -0.586121 -1.433450 2.382786 18 6 0 -2.513289 0.786553 -0.570701 19 1 0 -2.508200 1.233415 -1.558356 20 1 0 -3.373385 1.167403 -0.036842 21 6 0 -2.486681 -0.844577 -0.561824 22 1 0 -2.467244 -1.301620 -1.544630 23 1 0 -3.333847 -1.247387 -0.023414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957490 0.8300987 0.6553554 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.0904640391 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.27D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.557375332 A.U. after 15 cycles NFock= 15 Conv=0.78D-08 -V/T= 2.0035 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.54432 -20.45640 -20.45560 -11.34285 -11.34188 Alpha occ. eigenvalues -- -11.23742 -11.23611 -11.23335 -11.23290 -11.23195 Alpha occ. eigenvalues -- -11.23120 -11.20927 -11.20906 -1.56341 -1.43421 Alpha occ. eigenvalues -- -1.38568 -1.15490 -1.08128 -1.02698 -1.01174 Alpha occ. eigenvalues -- -0.92835 -0.87184 -0.85765 -0.83478 -0.79696 Alpha occ. eigenvalues -- -0.71990 -0.71632 -0.69768 -0.67496 -0.66259 Alpha occ. eigenvalues -- -0.64531 -0.61779 -0.60576 -0.59284 -0.57527 Alpha occ. eigenvalues -- -0.56319 -0.55642 -0.54741 -0.53270 -0.50212 Alpha occ. eigenvalues -- -0.49883 -0.47041 -0.45240 -0.44318 -0.43541 Alpha occ. eigenvalues -- -0.38956 -0.33433 Alpha virt. eigenvalues -- 0.09113 0.12181 0.16051 0.22581 0.25318 Alpha virt. eigenvalues -- 0.26730 0.28381 0.29842 0.30142 0.31513 Alpha virt. eigenvalues -- 0.31629 0.32734 0.34058 0.34940 0.37831 Alpha virt. eigenvalues -- 0.37939 0.38667 0.38824 0.40580 0.40658 Alpha virt. eigenvalues -- 0.44980 0.50651 0.51009 0.53971 0.58131 Alpha virt. eigenvalues -- 0.59148 0.64896 0.70206 0.83525 0.85735 Alpha virt. eigenvalues -- 0.89917 0.92313 0.93874 0.95905 0.97584 Alpha virt. eigenvalues -- 0.97890 0.98663 1.00902 1.01052 1.01533 Alpha virt. eigenvalues -- 1.06628 1.06949 1.07350 1.10700 1.12106 Alpha virt. eigenvalues -- 1.12491 1.14587 1.16830 1.19088 1.21394 Alpha virt. eigenvalues -- 1.23566 1.25864 1.26707 1.28368 1.30623 Alpha virt. eigenvalues -- 1.31312 1.33659 1.34664 1.36536 1.37171 Alpha virt. eigenvalues -- 1.38207 1.38638 1.41209 1.44665 1.51723 Alpha virt. eigenvalues -- 1.55523 1.60324 1.69678 1.77819 1.79830 Alpha virt. eigenvalues -- 1.84105 1.84281 1.89950 1.90477 1.92951 Alpha virt. eigenvalues -- 1.98902 2.01645 2.04694 2.05076 2.10606 Alpha virt. eigenvalues -- 2.11890 2.21982 2.46269 2.48289 2.54262 Alpha virt. eigenvalues -- 2.61720 3.32563 3.60155 3.66182 3.93639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.504629 0.174584 -0.137205 -0.075077 0.121736 0.003203 2 O 0.174584 8.662708 0.174011 -0.095851 -0.095817 0.000463 3 C -0.137205 0.174011 4.506822 0.123185 -0.076189 -0.021975 4 C -0.075077 -0.095851 0.123185 5.988642 0.065662 0.396871 5 C 0.121736 -0.095817 -0.076189 0.065662 6.003426 -0.043417 6 H 0.003203 0.000463 -0.021975 0.396871 -0.043417 0.401035 7 H -0.022027 0.000461 0.003206 -0.042835 0.397844 -0.001268 8 O -0.003616 -0.069391 0.580068 -0.081103 0.002866 -0.001163 9 O 0.580472 -0.069379 -0.003645 0.002882 -0.081250 -0.000014 10 C 0.003712 -0.000761 -0.007780 -0.055310 -0.009842 0.001064 11 C 0.004626 0.000756 -0.032247 0.239916 -0.029789 -0.012381 12 C -0.032734 0.000777 0.005192 -0.035080 0.235090 0.001887 13 C -0.007213 -0.000737 0.003802 -0.011081 -0.055629 0.000102 14 H 0.000043 0.000001 -0.000375 0.001411 -0.000060 -0.000004 15 H -0.000057 0.000015 0.000995 -0.020167 0.001189 -0.000507 16 H 0.001035 0.000016 -0.000074 0.001476 -0.023206 -0.000025 17 H -0.000358 0.000001 0.000044 -0.000064 0.001419 0.000000 18 C -0.000114 -0.000009 0.001014 -0.059474 -0.002399 0.000430 19 H -0.000001 0.000000 0.000035 -0.002096 0.000625 0.001289 20 H 0.000002 0.000000 -0.000025 0.002485 -0.000016 -0.000021 21 C 0.001046 -0.000010 -0.000114 -0.003161 -0.059548 0.000019 22 H 0.000035 0.000000 -0.000001 0.000661 -0.002014 -0.000118 23 H -0.000025 0.000000 0.000002 -0.000007 0.002479 0.000002 7 8 9 10 11 12 1 C -0.022027 -0.003616 0.580472 0.003712 0.004626 -0.032734 2 O 0.000461 -0.069391 -0.069379 -0.000761 0.000756 0.000777 3 C 0.003206 0.580068 -0.003645 -0.007780 -0.032247 0.005192 4 C -0.042835 -0.081103 0.002882 -0.055310 0.239916 -0.035080 5 C 0.397844 0.002866 -0.081250 -0.009842 -0.029789 0.235090 6 H -0.001268 -0.001163 -0.000014 0.001064 -0.012381 0.001887 7 H 0.398580 -0.000014 -0.001166 0.000074 0.001688 -0.011980 8 O -0.000014 8.145993 -0.000006 -0.001079 0.000431 -0.000009 9 O -0.001166 -0.000006 8.145050 0.000003 -0.000009 0.000373 10 C 0.000074 -0.001079 0.000003 5.297011 0.306464 -0.092438 11 C 0.001688 0.000431 -0.000009 0.306464 5.446988 -0.058021 12 C -0.011980 -0.000009 0.000373 -0.092438 -0.058021 5.455249 13 C 0.001057 -0.000007 -0.001078 0.501886 -0.092100 0.308278 14 H 0.000000 -0.000080 0.000000 0.391982 -0.033021 0.001308 15 H -0.000020 0.001131 0.000000 -0.047678 0.392035 0.000055 16 H -0.000624 0.000000 0.001209 0.003260 0.000072 0.391711 17 H -0.000003 0.000000 -0.000076 -0.017850 0.001307 -0.033040 18 C -0.000010 0.000009 0.000000 -0.048929 0.252968 -0.061808 19 H -0.000110 0.000000 0.000000 0.002487 -0.044786 0.002414 20 H 0.000002 0.000000 0.000000 0.000096 -0.046316 0.002537 21 C 0.000402 0.000000 0.000007 0.001381 -0.061571 0.253706 22 H 0.001288 0.000000 0.000000 -0.000112 0.002410 -0.044768 23 H -0.000017 0.000000 0.000000 0.000492 0.002521 -0.046107 13 14 15 16 17 18 1 C -0.007213 0.000043 -0.000057 0.001035 -0.000358 -0.000114 2 O -0.000737 0.000001 0.000015 0.000016 0.000001 -0.000009 3 C 0.003802 -0.000375 0.000995 -0.000074 0.000044 0.001014 4 C -0.011081 0.001411 -0.020167 0.001476 -0.000064 -0.059474 5 C -0.055629 -0.000060 0.001189 -0.023206 0.001419 -0.002399 6 H 0.000102 -0.000004 -0.000507 -0.000025 0.000000 0.000430 7 H 0.001057 0.000000 -0.000020 -0.000624 -0.000003 -0.000010 8 O -0.000007 -0.000080 0.001131 0.000000 0.000000 0.000009 9 O -0.001078 0.000000 0.000000 0.001209 -0.000076 0.000000 10 C 0.501886 0.391982 -0.047678 0.003260 -0.017850 -0.048929 11 C -0.092100 -0.033021 0.392035 0.000072 0.001307 0.252968 12 C 0.308278 0.001308 0.000055 0.391711 -0.033040 -0.061808 13 C 5.296905 -0.017749 0.003241 -0.047366 0.392332 0.001351 14 H -0.017749 0.393563 -0.001755 -0.000020 0.000081 0.000841 15 H 0.003241 -0.001755 0.458738 0.000002 -0.000020 -0.036966 16 H -0.047366 -0.000020 0.000002 0.460270 -0.001814 0.002497 17 H 0.392332 0.000081 -0.000020 -0.001814 0.393385 -0.000018 18 C 0.001351 0.000841 -0.036966 0.002497 -0.000018 5.380771 19 H -0.000111 -0.000012 -0.001159 -0.000034 0.000000 0.382891 20 H 0.000502 0.000034 -0.000855 -0.000032 0.000000 0.385496 21 C -0.048773 -0.000018 0.002486 -0.036673 0.000844 0.262905 22 H 0.002472 0.000000 -0.000033 -0.001084 -0.000012 -0.029347 23 H 0.000156 0.000000 -0.000032 -0.000974 0.000031 -0.031906 19 20 21 22 23 1 C -0.000001 0.000002 0.001046 0.000035 -0.000025 2 O 0.000000 0.000000 -0.000010 0.000000 0.000000 3 C 0.000035 -0.000025 -0.000114 -0.000001 0.000002 4 C -0.002096 0.002485 -0.003161 0.000661 -0.000007 5 C 0.000625 -0.000016 -0.059548 -0.002014 0.002479 6 H 0.001289 -0.000021 0.000019 -0.000118 0.000002 7 H -0.000110 0.000002 0.000402 0.001288 -0.000017 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000007 0.000000 0.000000 10 C 0.002487 0.000096 0.001381 -0.000112 0.000492 11 C -0.044786 -0.046316 -0.061571 0.002410 0.002521 12 C 0.002414 0.002537 0.253706 -0.044768 -0.046107 13 C -0.000111 0.000502 -0.048773 0.002472 0.000156 14 H -0.000012 0.000034 -0.000018 0.000000 0.000000 15 H -0.001159 -0.000855 0.002486 -0.000033 -0.000032 16 H -0.000034 -0.000032 -0.036673 -0.001084 -0.000974 17 H 0.000000 0.000000 0.000844 -0.000012 0.000031 18 C 0.382891 0.385496 0.262905 -0.029347 -0.031906 19 H 0.487959 -0.024764 -0.029305 -0.001455 0.001200 20 H -0.024764 0.476617 -0.031928 0.001206 -0.002403 21 C -0.029305 -0.031928 5.379079 0.382891 0.385796 22 H -0.001455 0.001206 0.382891 0.488097 -0.024668 23 H 0.001200 -0.002403 0.385796 -0.024668 0.475409 Mulliken charges: 1 1 C 0.883303 2 O -0.681839 3 C 0.881253 4 C -0.341886 5 C -0.353161 6 H 0.274526 7 H 0.275471 8 O -0.574029 9 O -0.573372 10 C -0.228134 11 C -0.241941 12 C -0.242592 13 C -0.230242 14 H 0.263828 15 H 0.249364 16 H 0.250378 17 H 0.263812 18 C -0.400193 19 H 0.224933 20 H 0.237379 21 C -0.399462 22 H 0.224552 23 H 0.238050 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.883303 2 O -0.681839 3 C 0.881253 4 C -0.067359 5 C -0.077689 8 O -0.574029 9 O -0.573372 10 C 0.035694 11 C 0.007423 12 C 0.007786 13 C 0.033570 18 C 0.062119 21 C 0.063139 Electronic spatial extent (au): = 1915.2805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.6156 Y= -0.0820 Z= -1.8657 Tot= 6.8741 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.7824 YY= -85.0938 ZZ= -68.8428 XY= -0.0895 XZ= -1.6398 YZ= 0.1769 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2094 YY= -4.5208 ZZ= 11.7302 XY= -0.0895 XZ= -1.6398 YZ= 0.1769 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.8165 YYY= -0.7024 ZZZ= -1.7779 XYY= -30.4893 XXY= 0.8285 XXZ= -9.8577 XZZ= 9.5259 YZZ= 0.0729 YYZ= -0.1152 XYZ= 0.0619 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1369.9873 YYYY= -810.4669 ZZZZ= -361.3725 XXXY= 1.6642 XXXZ= -3.0723 YYYX= -1.2704 YYYZ= 0.7873 ZZZX= 10.2186 ZZZY= 0.1728 XXYY= -393.8148 XXZZ= -289.4619 YYZZ= -166.7221 XXYZ= 0.5836 YYXZ= -11.2096 ZZXY= -0.4203 N-N= 8.160904640391D+02 E-N=-3.048460227804D+03 KE= 6.034535080609D+02 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 -0.012561105 0.108169537 -0.037003322 2 8 0.008793801 0.000023266 0.010578350 3 6 -0.014045993 -0.108330279 -0.038239920 4 6 0.058142437 0.008870182 0.050693351 5 6 0.061276291 -0.016657309 0.053392685 6 1 -0.012407190 -0.012947641 0.009758794 7 1 -0.011440193 0.012945737 0.010144182 8 8 0.014533848 -0.025034569 0.009420081 9 8 0.014946743 0.024903991 0.009360882 10 6 0.028544691 0.162099199 -0.029276806 11 6 -0.058269779 0.000195729 -0.021825021 12 6 -0.058641205 0.007487930 -0.022035931 13 6 0.026061346 -0.162122789 -0.030273248 14 1 -0.005347095 0.005936662 0.000344881 15 1 -0.003315634 -0.001367699 -0.010318000 16 1 -0.001071091 0.001766443 -0.008698512 17 1 -0.005325675 -0.005882239 0.000270025 18 6 -0.016792284 0.030407321 0.022009689 19 1 -0.000095450 0.006766350 0.000163910 20 1 0.002476949 0.004462295 -0.000049773 21 6 -0.017619123 -0.030418225 0.021501698 22 1 -0.000067497 -0.006790193 0.000081184 23 1 0.002223212 -0.004483698 0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.162122789 RMS 0.039916249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.136449626 RMS 0.019770060 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00334 0.00362 0.00440 0.00608 0.00981 Eigenvalues --- 0.01055 0.01217 0.02016 0.02960 0.03056 Eigenvalues --- 0.03222 0.03279 0.03858 0.03958 0.04582 Eigenvalues --- 0.04795 0.04867 0.04927 0.05510 0.05785 Eigenvalues --- 0.05998 0.06382 0.06915 0.07366 0.07542 Eigenvalues --- 0.07612 0.09229 0.09369 0.09504 0.10134 Eigenvalues --- 0.11368 0.12846 0.12863 0.14828 0.15947 Eigenvalues --- 0.15951 0.19226 0.20363 0.21391 0.23332 Eigenvalues --- 0.24505 0.24541 0.24576 0.25430 0.26720 Eigenvalues --- 0.28047 0.28715 0.30131 0.30558 0.35509 Eigenvalues --- 0.35509 0.35776 0.35778 0.35803 0.35804 Eigenvalues --- 0.36024 0.36025 0.37106 0.37107 0.54647 Eigenvalues --- 0.57232 1.10346 1.103521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D86 D83 D85 D82 D80 1 0.20419 0.20418 0.20395 0.20395 0.19288 D84 D81 D79 D78 D58 1 0.19287 0.19287 0.19265 0.18157 -0.13830 QST in optimization variable space. Eigenvectors 1 and 29 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06687 -0.06687 -0.16491 0.09504 2 R2 -0.00019 0.00019 -0.00019 0.00362 3 R3 0.00000 0.00000 -0.00418 0.00440 4 R4 0.06681 -0.06681 -0.00039 0.00608 5 R5 -0.00018 0.00018 0.00663 0.00981 6 R6 0.00000 0.00000 0.00007 0.01055 7 R7 -0.00145 0.00145 -0.00018 0.01217 8 R8 0.00000 0.00000 -0.00115 0.02016 9 R9 -0.38808 0.38808 0.00091 0.02960 10 R10 0.00000 0.00000 0.00618 0.03056 11 R11 -0.37058 0.37058 -0.00128 0.03222 12 R12 -0.00037 0.00037 0.00182 0.03279 13 R13 -0.25904 0.25904 -0.00805 0.03858 14 R14 0.00000 0.00000 -0.00033 0.03958 15 R15 0.00000 0.00000 0.00040 0.04582 16 R16 -0.02306 0.02306 -0.00024 0.04795 17 R17 -0.00028 0.00028 -0.00259 0.04867 18 R18 0.00000 0.00000 0.00051 0.04927 19 R19 -0.02309 0.02309 -0.00940 0.05510 20 R20 0.00000 0.00000 -0.00106 0.05785 21 R21 0.00000 0.00000 -0.00106 0.05998 22 R22 0.00000 0.00000 -0.01714 0.06382 23 R23 -0.07777 0.07777 0.00199 0.06915 24 R24 0.00000 0.00000 -0.00034 0.07366 25 R25 0.00000 0.00000 -0.00060 0.07542 26 A1 -0.03558 0.03558 0.00013 0.07612 27 A2 0.05559 -0.05559 -0.00073 0.09229 28 A3 -0.00029 0.00029 -0.00027 0.09369 29 A4 0.09453 -0.09453 0.00009 0.00334 30 A5 -0.03554 0.03554 -0.02172 0.10134 31 A6 0.05558 -0.05558 -0.01026 0.11368 32 A7 -0.00031 0.00031 -0.00596 0.12846 33 A8 0.04472 -0.04472 -0.01273 0.12863 34 A9 -0.16295 0.16295 -0.00181 0.14828 35 A10 0.04028 -0.04028 -0.00386 0.15947 36 A11 0.03856 -0.03856 -0.00003 0.15951 37 A12 0.02417 -0.02417 0.00019 0.19226 38 A13 0.03293 -0.03293 -0.02596 0.20363 39 A14 0.04480 -0.04480 0.05857 0.21391 40 A15 -0.16292 0.16292 -0.03353 0.23332 41 A16 0.03726 -0.03726 -0.01855 0.24505 42 A17 0.03846 -0.03846 -0.00035 0.24541 43 A18 0.04097 -0.04097 0.00030 0.24576 44 A19 0.02649 -0.02649 -0.00889 0.25430 45 A20 0.04876 -0.04876 -0.00840 0.26720 46 A21 -0.00020 0.00020 -0.00013 0.28047 47 A22 -0.04704 0.04704 0.00005 0.28715 48 A23 0.03224 -0.03224 -0.01014 0.30131 49 A24 0.02412 -0.02412 -0.00442 0.30558 50 A25 0.04357 -0.04357 -0.00147 0.35509 51 A26 0.05027 -0.05027 -0.00146 0.35509 52 A27 -0.14581 0.14581 -0.00300 0.35776 53 A28 0.01557 -0.01557 -0.00309 0.35778 54 A29 0.02688 -0.02688 0.00010 0.35803 55 A30 0.04098 -0.04098 0.00017 0.35804 56 A31 0.03807 -0.03807 0.00054 0.36024 57 A32 0.05042 -0.05042 0.00070 0.36025 58 A33 -0.14583 0.14583 -0.00134 0.37106 59 A34 0.01547 -0.01547 -0.00136 0.37107 60 A35 0.04885 -0.04885 0.03755 0.54647 61 A36 -0.04709 0.04709 0.00030 0.57232 62 A37 -0.00025 0.00025 0.00977 1.10346 63 A38 0.01997 -0.01997 0.00975 1.10352 64 A39 0.01629 -0.01629 0.000001000.00000 65 A40 0.01701 -0.01701 0.000001000.00000 66 A41 0.00008 -0.00008 0.000001000.00000 67 A42 -0.04017 0.04017 0.000001000.00000 68 A43 -0.00863 0.00863 0.000001000.00000 69 A44 0.01696 -0.01696 0.000001000.00000 70 A45 0.01999 -0.01999 0.000001000.00000 71 A46 0.01630 -0.01630 0.000001000.00000 72 A47 -0.04021 0.04021 0.000001000.00000 73 A48 -0.00858 0.00858 0.000001000.00000 74 A49 0.00007 -0.00007 0.000001000.00000 75 D1 -0.22321 0.22321 0.000001000.00000 76 D2 -0.11375 0.11375 0.000001000.00000 77 D3 0.14519 -0.14519 0.000001000.00000 78 D4 0.12894 -0.12894 0.000001000.00000 79 D5 0.07080 -0.07080 0.000001000.00000 80 D6 0.01440 -0.01440 0.000001000.00000 81 D7 -0.00185 0.00185 0.000001000.00000 82 D8 -0.06000 0.06000 0.000001000.00000 83 D9 0.22323 -0.22323 0.000001000.00000 84 D10 0.11371 -0.11371 0.000001000.00000 85 D11 -0.14516 0.14516 0.000001000.00000 86 D12 -0.12929 0.12929 0.000001000.00000 87 D13 -0.08787 0.08787 0.000001000.00000 88 D14 -0.01430 0.01430 0.000001000.00000 89 D15 0.00156 -0.00156 0.000001000.00000 90 D16 0.04299 -0.04299 0.000001000.00000 91 D17 -0.00001 0.00001 0.000001000.00000 92 D18 0.14665 -0.14665 0.000001000.00000 93 D19 0.07031 -0.07031 0.000001000.00000 94 D20 -0.14664 0.14664 0.000001000.00000 95 D21 0.00002 -0.00002 0.000001000.00000 96 D22 -0.07633 0.07633 0.000001000.00000 97 D23 -0.07042 0.07042 0.000001000.00000 98 D24 0.07624 -0.07624 0.000001000.00000 99 D25 -0.00011 0.00011 0.000001000.00000 100 D26 -0.15775 0.15775 0.000001000.00000 101 D27 -0.07725 0.07725 0.000001000.00000 102 D28 -0.02912 0.02912 0.000001000.00000 103 D29 -0.08074 0.08074 0.000001000.00000 104 D30 -0.00023 0.00023 0.000001000.00000 105 D31 0.04790 -0.04790 0.000001000.00000 106 D32 -0.00415 0.00415 0.000001000.00000 107 D33 0.07636 -0.07636 0.000001000.00000 108 D34 0.12449 -0.12449 0.000001000.00000 109 D35 0.16527 -0.16527 0.000001000.00000 110 D36 0.08150 -0.08150 0.000001000.00000 111 D37 0.03049 -0.03049 0.000001000.00000 112 D38 0.08433 -0.08433 0.000001000.00000 113 D39 0.00055 -0.00055 0.000001000.00000 114 D40 -0.05046 0.05046 0.000001000.00000 115 D41 0.00363 -0.00363 0.000001000.00000 116 D42 -0.08015 0.08015 0.000001000.00000 117 D43 -0.13116 0.13116 0.000001000.00000 118 D44 0.06551 -0.06551 0.000001000.00000 119 D45 0.00408 -0.00408 0.000001000.00000 120 D46 0.06296 -0.06296 0.000001000.00000 121 D47 0.04050 -0.04050 0.000001000.00000 122 D48 -0.02092 0.02092 0.000001000.00000 123 D49 0.03795 -0.03795 0.000001000.00000 124 D50 -0.00003 0.00003 0.000001000.00000 125 D51 -0.02973 0.02973 0.000001000.00000 126 D52 0.02968 -0.02968 0.000001000.00000 127 D53 -0.00002 0.00002 0.000001000.00000 128 D54 -0.02691 0.02691 0.000001000.00000 129 D55 -0.04530 0.04530 0.000001000.00000 130 D56 -0.05330 0.05330 0.000001000.00000 131 D57 -0.01999 0.01999 0.000001000.00000 132 D58 -0.03839 0.03839 0.000001000.00000 133 D59 -0.04638 0.04638 0.000001000.00000 134 D60 0.03014 -0.03014 0.000001000.00000 135 D61 0.01174 -0.01174 0.000001000.00000 136 D62 0.00375 -0.00375 0.000001000.00000 137 D63 -0.08199 0.08199 0.000001000.00000 138 D64 -0.05700 0.05700 0.000001000.00000 139 D65 -0.00403 0.00403 0.000001000.00000 140 D66 0.02097 -0.02097 0.000001000.00000 141 D67 -0.06296 0.06296 0.000001000.00000 142 D68 -0.03796 0.03796 0.000001000.00000 143 D69 0.06957 -0.06957 0.000001000.00000 144 D70 0.04313 -0.04313 0.000001000.00000 145 D71 0.06153 -0.06153 0.000001000.00000 146 D72 0.04644 -0.04644 0.000001000.00000 147 D73 0.02001 -0.02001 0.000001000.00000 148 D74 0.03840 -0.03840 0.000001000.00000 149 D75 -0.00371 0.00371 0.000001000.00000 150 D76 -0.03014 0.03014 0.000001000.00000 151 D77 -0.01175 0.01175 0.000001000.00000 152 D78 -0.00005 0.00005 0.000001000.00000 153 D79 -0.01213 0.01213 0.000001000.00000 154 D80 0.02512 -0.02512 0.000001000.00000 155 D81 0.01206 -0.01206 0.000001000.00000 156 D82 -0.00002 0.00002 0.000001000.00000 157 D83 0.03723 -0.03723 0.000001000.00000 158 D84 -0.02520 0.02520 0.000001000.00000 159 D85 -0.03728 0.03728 0.000001000.00000 160 D86 -0.00003 0.00003 0.000001000.00000 RFO step: Lambda0=2.191408213D-01 Lambda=-3.75673928D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.363 Iteration 1 RMS(Cart)= 0.03211094 RMS(Int)= 0.00135898 Iteration 2 RMS(Cart)= 0.00139959 RMS(Int)= 0.00062730 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00062730 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50193 0.06325 0.00000 -0.01415 -0.01452 2.48742 R2 2.86748 -0.00714 0.00000 -0.00470 -0.00458 2.86290 R3 2.24758 0.01951 0.00000 0.00310 0.00310 2.25068 R4 2.50210 0.06282 0.00000 -0.01425 -0.01467 2.48743 R5 2.86765 -0.00737 0.00000 -0.00492 -0.00486 2.86279 R6 2.24760 0.01954 0.00000 0.00311 0.00311 2.25071 R7 2.87199 0.03117 0.00000 0.01727 0.01858 2.89057 R8 2.04434 -0.00600 0.00000 -0.00275 -0.00275 2.04159 R9 3.56478 -0.07018 0.00000 0.15783 0.15799 3.72277 R10 2.04430 -0.00618 0.00000 -0.00284 -0.00284 2.04147 R11 3.53545 -0.06837 0.00000 0.14892 0.14919 3.68463 R12 2.87052 -0.02094 0.00000 -0.01357 -0.01373 2.85679 R13 2.94726 -0.13645 0.00000 0.05178 0.05124 2.99850 R14 2.02386 -0.00267 0.00000 -0.00119 -0.00119 2.02267 R15 2.04043 0.00107 0.00000 0.00049 0.00049 2.04092 R16 2.97246 -0.02510 0.00000 -0.00187 -0.00194 2.97052 R17 2.87067 -0.02160 0.00000 -0.01406 -0.01425 2.85642 R18 2.04043 0.00140 0.00000 0.00064 0.00064 2.04107 R19 2.97277 -0.02539 0.00000 -0.00215 -0.00224 2.97054 R20 2.02385 -0.00271 0.00000 -0.00121 -0.00121 2.02265 R21 2.04857 -0.00295 0.00000 -0.00136 -0.00136 2.04720 R22 2.04389 0.00034 0.00000 0.00015 0.00015 2.04405 R23 3.08285 -0.04827 0.00000 0.01234 0.01207 3.09492 R24 2.04856 -0.00292 0.00000 -0.00135 -0.00135 2.04722 R25 2.04390 0.00020 0.00000 0.00009 0.00009 2.04400 A1 1.98637 -0.03909 0.00000 -0.01058 -0.01331 1.97306 A2 2.03990 0.04291 0.00000 -0.00090 -0.00026 2.03965 A3 2.24181 -0.00180 0.00000 0.00222 0.00289 2.24470 A4 1.82251 0.03650 0.00000 -0.02411 -0.02831 1.79420 A5 1.98672 -0.03984 0.00000 -0.01118 -0.01396 1.97276 A6 2.03973 0.04315 0.00000 -0.00059 0.00011 2.03983 A7 2.24164 -0.00121 0.00000 0.00275 0.00348 2.24512 A8 1.76038 0.02321 0.00000 -0.01286 -0.01435 1.74603 A9 2.13141 -0.01767 0.00000 0.08985 0.09052 2.22192 A10 1.85912 -0.00786 0.00000 -0.02886 -0.02885 1.83027 A11 1.94968 0.00264 0.00000 -0.01878 -0.01969 1.92999 A12 1.87281 -0.00910 0.00000 -0.01754 -0.01754 1.85527 A13 1.87473 0.00842 0.00000 -0.02203 -0.02257 1.85216 A14 1.76101 0.02195 0.00000 -0.01373 -0.01527 1.74574 A15 2.13125 -0.01715 0.00000 0.09032 0.09106 2.22231 A16 1.86683 -0.00749 0.00000 -0.02674 -0.02697 1.83986 A17 1.95097 0.00220 0.00000 -0.01973 -0.02067 1.93030 A18 1.84521 -0.00595 0.00000 -0.02483 -0.02484 1.82038 A19 1.88731 0.00718 0.00000 -0.01907 -0.01992 1.86739 A20 1.91607 0.01723 0.00000 -0.01488 -0.01575 1.90032 A21 2.11735 -0.00279 0.00000 -0.00108 -0.00065 2.11671 A22 2.24819 -0.01430 0.00000 0.01588 0.01634 2.26453 A23 1.81466 -0.00284 0.00000 -0.01941 -0.01919 1.79547 A24 1.87300 -0.00915 0.00000 -0.02446 -0.02456 1.84844 A25 1.80219 0.01758 0.00000 -0.02166 -0.02168 1.78051 A26 1.86666 0.01964 0.00000 -0.01211 -0.01325 1.85341 A27 2.15697 -0.02388 0.00000 0.07028 0.07015 2.22713 A28 1.92900 -0.00147 0.00000 -0.00629 -0.00729 1.92171 A29 1.82676 -0.00322 0.00000 -0.01687 -0.01686 1.80990 A30 1.84513 -0.00690 0.00000 -0.03166 -0.03184 1.81329 A31 1.81318 0.01668 0.00000 -0.01956 -0.01974 1.79344 A32 1.86658 0.01915 0.00000 -0.01276 -0.01390 1.85268 A33 2.15670 -0.02313 0.00000 0.07153 0.07144 2.22814 A34 1.92962 -0.00186 0.00000 -0.00708 -0.00811 1.92151 A35 1.91607 0.01661 0.00000 -0.01550 -0.01640 1.89966 A36 2.24822 -0.01392 0.00000 0.01625 0.01672 2.26494 A37 2.11733 -0.00256 0.00000 -0.00084 -0.00039 2.11694 A38 1.87807 0.00172 0.00000 -0.01123 -0.01082 1.86725 A39 1.87464 0.00259 0.00000 -0.00692 -0.00666 1.86798 A40 1.87954 0.00072 0.00000 -0.00891 -0.00977 1.86977 A41 1.88418 0.00186 0.00000 0.00387 0.00356 1.88775 A42 2.00098 -0.00245 0.00000 0.01697 0.01703 2.01801 A43 1.94159 -0.00394 0.00000 0.00411 0.00429 1.94589 A44 1.87990 0.00076 0.00000 -0.00901 -0.00989 1.87001 A45 1.87811 0.00213 0.00000 -0.01068 -0.01030 1.86780 A46 1.87439 0.00213 0.00000 -0.00749 -0.00719 1.86720 A47 2.00083 -0.00272 0.00000 0.01663 0.01673 2.01756 A48 1.94153 -0.00368 0.00000 0.00453 0.00469 1.94623 A49 1.88423 0.00188 0.00000 0.00390 0.00358 1.88782 D1 0.43682 -0.00541 0.00000 0.14419 0.14357 0.58039 D2 -2.87475 0.00543 0.00000 0.09288 0.09268 -2.78206 D3 -0.26731 0.00883 0.00000 -0.08753 -0.08708 -0.35439 D4 1.90632 0.02003 0.00000 -0.06642 -0.06618 1.84015 D5 -2.19273 0.00901 0.00000 -0.04644 -0.04652 -2.23925 D6 3.06815 -0.00812 0.00000 -0.02839 -0.02816 3.03999 D7 -1.04140 0.00308 0.00000 -0.00728 -0.00726 -1.04866 D8 1.14273 -0.00794 0.00000 0.01269 0.01240 1.15513 D9 -0.43677 0.00525 0.00000 -0.14463 -0.14398 -0.58075 D10 2.87479 -0.00606 0.00000 -0.09464 -0.09445 2.78034 D11 0.26695 -0.00793 0.00000 0.08889 0.08849 0.35544 D12 -1.90449 -0.02052 0.00000 0.06625 0.06583 -1.83866 D13 2.21980 -0.01123 0.00000 0.05521 0.05536 2.27516 D14 -3.06848 0.00949 0.00000 0.03122 0.03105 -3.03743 D15 1.04326 -0.00310 0.00000 0.00858 0.00839 1.05165 D16 -1.11563 0.00619 0.00000 -0.00246 -0.00207 -1.11771 D17 0.00020 -0.00049 0.00000 -0.00074 -0.00077 -0.00057 D18 -2.29127 0.00399 0.00000 -0.09080 -0.09006 -2.38134 D19 1.94231 -0.00222 0.00000 -0.04280 -0.04251 1.89980 D20 2.29066 -0.00451 0.00000 0.08984 0.08908 2.37974 D21 -0.00082 -0.00003 0.00000 -0.00022 -0.00021 -0.00103 D22 -2.05042 -0.00624 0.00000 0.04778 0.04733 -2.00308 D23 -1.94213 0.00163 0.00000 0.04193 0.04161 -1.90052 D24 2.04958 0.00611 0.00000 -0.04813 -0.04768 2.00190 D25 -0.00001 -0.00011 0.00000 -0.00013 -0.00013 -0.00015 D26 -0.76163 -0.03351 0.00000 0.06720 0.06744 -0.69419 D27 1.21229 -0.01641 0.00000 0.03510 0.03536 1.24764 D28 -3.03251 -0.01370 0.00000 0.00755 0.00796 -3.02455 D29 1.11206 -0.01442 0.00000 0.03349 0.03332 1.14538 D30 3.08598 0.00267 0.00000 0.00140 0.00123 3.08721 D31 -1.15882 0.00538 0.00000 -0.02616 -0.02617 -1.18498 D32 -3.07239 -0.01168 0.00000 -0.01021 -0.01014 -3.08253 D33 -1.09847 0.00541 0.00000 -0.04231 -0.04222 -1.14070 D34 0.93991 0.00813 0.00000 -0.06986 -0.06962 0.87029 D35 0.74791 0.03369 0.00000 -0.07122 -0.07125 0.67666 D36 -1.21989 0.01647 0.00000 -0.03729 -0.03741 -1.25730 D37 3.03089 0.01413 0.00000 -0.00764 -0.00802 3.02287 D38 -1.11838 0.01453 0.00000 -0.03552 -0.03527 -1.15364 D39 -3.08618 -0.00269 0.00000 -0.00159 -0.00143 -3.08761 D40 1.16460 -0.00503 0.00000 0.02807 0.02796 1.19256 D41 3.07288 0.01147 0.00000 0.01074 0.01064 3.08353 D42 1.10508 -0.00574 0.00000 0.04467 0.04448 1.14956 D43 -0.92732 -0.00809 0.00000 0.07432 0.07387 -0.85345 D44 -1.14245 -0.00352 0.00000 -0.03551 -0.03471 -1.17716 D45 -3.12092 0.00006 0.00000 0.00530 0.00562 -3.11530 D46 0.89389 0.00308 0.00000 -0.03853 -0.03844 0.85545 D47 2.05431 -0.00559 0.00000 -0.03479 -0.03426 2.02005 D48 0.07585 -0.00200 0.00000 0.00602 0.00606 0.08191 D49 -2.19253 0.00101 0.00000 -0.03781 -0.03800 -2.23053 D50 -0.00015 -0.00032 0.00000 -0.00094 -0.00090 -0.00105 D51 -3.08124 -0.00300 0.00000 0.00101 0.00077 -3.08048 D52 3.08094 0.00254 0.00000 -0.00254 -0.00224 3.07871 D53 -0.00015 -0.00015 0.00000 -0.00059 -0.00057 -0.00071 D54 -1.00193 0.00265 0.00000 0.02344 0.02313 -0.97881 D55 -3.02661 -0.00170 0.00000 0.02809 0.02766 -2.99894 D56 1.16379 0.00115 0.00000 0.03188 0.03144 1.19523 D57 -3.04424 0.00565 0.00000 0.02588 0.02625 -3.01799 D58 1.21427 0.00131 0.00000 0.03053 0.03078 1.24505 D59 -0.87851 0.00415 0.00000 0.03433 0.03456 -0.84396 D60 0.99647 0.00061 0.00000 -0.01865 -0.01865 0.97782 D61 -1.02820 -0.00374 0.00000 -0.01400 -0.01411 -1.04232 D62 -3.12099 -0.00089 0.00000 -0.01021 -0.01034 -3.13132 D63 1.16834 0.00203 0.00000 0.04484 0.04417 1.21251 D64 -2.02843 0.00394 0.00000 0.04381 0.04344 -1.98499 D65 3.12082 0.00064 0.00000 -0.00311 -0.00343 3.11739 D66 -0.07595 0.00255 0.00000 -0.00414 -0.00416 -0.08011 D67 -0.89339 -0.00280 0.00000 0.04000 0.03985 -0.85354 D68 2.19303 -0.00089 0.00000 0.03897 0.03911 2.23214 D69 -1.18959 0.00014 0.00000 -0.04108 -0.04075 -1.23034 D70 0.97620 -0.00142 0.00000 -0.03279 -0.03258 0.94362 D71 3.00082 0.00291 0.00000 -0.03742 -0.03710 2.96373 D72 0.87855 -0.00426 0.00000 -0.03554 -0.03573 0.84281 D73 3.04433 -0.00582 0.00000 -0.02725 -0.02756 3.01677 D74 -1.21423 -0.00149 0.00000 -0.03188 -0.03208 -1.24631 D75 3.12132 0.00032 0.00000 0.00839 0.00850 3.12983 D76 -0.99608 -0.00124 0.00000 0.01668 0.01667 -0.97940 D77 1.02855 0.00309 0.00000 0.01205 0.01216 1.04071 D78 -0.00020 0.00037 0.00000 0.00085 0.00081 0.00062 D79 -2.08977 -0.00115 0.00000 0.01031 0.01051 -2.07926 D80 2.04953 0.00134 0.00000 -0.01112 -0.01121 2.03832 D81 2.08917 0.00152 0.00000 -0.00903 -0.00927 2.07991 D82 -0.00040 0.00000 0.00000 0.00043 0.00043 0.00003 D83 -2.14429 0.00248 0.00000 -0.02100 -0.02129 -2.16558 D84 -2.05004 -0.00100 0.00000 0.01230 0.01235 -2.03769 D85 2.14357 -0.00252 0.00000 0.02177 0.02204 2.16561 D86 -0.00032 -0.00003 0.00000 0.00033 0.00032 0.00000 Item Value Threshold Converged? Maximum Force 0.136450 0.000450 NO RMS Force 0.019770 0.000300 NO Maximum Displacement 0.125836 0.001800 NO RMS Displacement 0.031977 0.001200 NO Predicted change in Energy= 6.044084D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668322 1.048115 -0.186030 2 8 0 -2.492354 0.022733 -0.139455 3 6 0 -1.676881 -1.009274 -0.190336 4 6 0 -0.442728 -0.748637 -1.029343 5 6 0 -0.435932 0.780967 -1.025677 6 1 0 -0.231930 -1.126975 -2.019093 7 1 0 -0.220774 1.162441 -2.013212 8 8 0 -2.098966 -2.049142 0.208482 9 8 0 -2.082541 2.090083 0.215505 10 6 0 0.658609 -0.823186 1.475607 11 6 0 1.067118 -1.310965 0.104266 12 6 0 1.077209 1.253130 0.109788 13 6 0 0.663936 0.763540 1.478838 14 1 0 0.469506 -1.508580 2.275689 15 1 0 1.022882 -2.389385 0.142662 16 1 0 1.042217 2.331775 0.153249 17 1 0 0.478924 1.447253 2.281290 18 6 0 2.305287 -0.850936 -0.747955 19 1 0 2.210465 -1.317252 -1.721181 20 1 0 3.187386 -1.251377 -0.266767 21 6 0 2.311342 0.786811 -0.744880 22 1 0 2.219935 1.257031 -1.716561 23 1 0 3.196236 1.179243 -0.262284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.316284 0.000000 3 C 2.057411 1.316292 0.000000 4 C 2.332719 2.363870 1.514925 0.000000 5 C 1.514979 2.364144 2.332962 1.529624 0.000000 6 H 3.186591 3.156642 2.333685 1.080361 2.160726 7 H 2.333894 3.157527 3.187392 2.160899 1.080297 8 O 3.151840 2.137400 1.191024 2.442672 3.506900 9 O 1.191010 2.137259 3.152028 3.506703 2.442465 10 C 3.417223 3.640408 2.874806 2.737385 3.166662 11 C 3.623833 3.808936 2.776209 1.970004 2.812847 12 C 2.769022 3.783884 3.576808 2.759511 1.949824 13 C 2.879618 3.623511 3.377637 3.130872 2.735435 14 H 4.143315 4.117093 3.307198 3.511826 4.118356 15 H 4.378016 4.272562 3.050297 2.492722 3.680256 16 H 3.018264 4.232085 4.321360 3.618359 2.445362 17 H 3.295094 4.088735 4.097677 4.078195 3.495272 18 C 4.439789 4.914359 4.024135 2.764277 3.202267 19 H 4.795481 5.139448 4.189247 2.800249 3.448139 20 H 5.373275 5.822285 4.870887 3.743260 4.223126 21 C 4.027198 4.901617 4.409009 3.165979 2.761593 22 H 4.183864 5.120197 4.759272 3.403637 2.785244 23 H 4.866923 5.806260 5.342476 4.188933 3.732832 6 7 8 9 10 6 H 0.000000 7 H 2.289451 0.000000 8 O 3.049312 4.333335 0.000000 9 O 4.332164 3.048586 4.139263 0.000000 10 C 3.619154 4.109488 3.273041 4.193912 0.000000 11 C 2.496004 3.501445 3.252669 4.636793 1.511748 12 C 3.451214 2.490003 4.582884 3.270426 2.520273 13 C 4.075800 3.624396 4.142296 3.301343 1.586738 14 H 4.368385 5.099560 3.341048 4.869053 1.070353 15 H 2.800253 4.337043 3.141024 5.451109 2.088640 16 H 4.278489 2.766955 5.390966 3.134710 3.442319 17 H 5.062140 4.360441 4.813193 3.352879 2.415845 18 C 2.851221 3.469229 4.663465 5.369439 2.767046 19 H 2.467843 3.484980 4.778122 5.812967 3.587731 20 H 3.844196 4.526825 5.367290 6.258599 3.100633 21 C 3.428474 2.856812 5.329385 4.682634 3.202215 22 H 3.433169 2.460490 5.769703 4.789379 4.117642 23 H 4.489693 3.839530 6.219586 5.378047 3.670087 11 12 13 14 15 11 C 0.000000 12 C 2.564121 0.000000 13 C 2.521026 1.511552 0.000000 14 H 2.260811 3.561947 2.415637 0.000000 15 H 1.080009 3.643068 3.443130 2.373151 0.000000 16 H 3.643154 1.080087 2.087976 4.425051 4.721211 17 H 3.562748 2.260764 1.070338 2.955853 4.425993 18 C 1.571931 2.582827 3.202994 3.597917 2.191936 19 H 2.153959 3.353145 4.118443 4.363773 2.456366 20 H 2.153312 3.296543 3.670807 3.730563 2.479469 21 C 2.582597 1.571940 2.767564 4.217228 3.540633 22 H 3.352462 2.154388 3.588208 5.162427 4.264503 23 H 3.296762 2.152713 3.101105 4.593556 4.197923 16 17 18 19 20 16 H 0.000000 17 H 2.372391 0.000000 18 C 3.540785 4.218247 0.000000 19 H 4.265406 5.163381 1.083334 0.000000 20 H 4.197277 4.594667 1.081662 1.753293 0.000000 21 C 2.191854 3.598840 1.637762 2.321729 2.269418 22 H 2.457292 4.364644 2.321423 2.574304 3.054500 23 H 2.478062 3.731673 2.269647 3.054933 2.430641 21 22 23 21 C 0.000000 22 H 1.083340 0.000000 23 H 1.081637 1.753321 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506943 -1.015724 -0.194422 2 8 0 2.306274 0.030064 -0.194023 3 6 0 1.463656 1.041161 -0.211391 4 6 0 0.197274 0.744026 -0.987912 5 6 0 0.229047 -0.785212 -0.974811 6 1 0 -0.070603 1.109924 -1.968493 7 1 0 -0.024011 -1.178965 -1.948444 8 8 0 1.878322 2.093997 0.160261 9 8 0 1.966123 -2.044207 0.192723 10 6 0 -0.783068 0.809212 1.567075 11 6 0 -1.269575 1.276884 0.214308 12 6 0 -1.215045 -1.286569 0.235583 13 6 0 -0.748417 -0.777094 1.580010 14 1 0 -0.572723 1.504796 2.352934 15 1 0 -1.250607 2.356316 0.244088 16 1 0 -1.150937 -2.363677 0.283716 17 1 0 -0.507688 -1.450248 2.376589 18 6 0 -2.535603 0.780228 -0.574028 19 1 0 -2.499722 1.241765 -1.553471 20 1 0 -3.403151 1.162130 -0.052968 21 6 0 -2.500406 -0.857103 -0.560910 22 1 0 -2.444361 -1.331863 -1.533066 23 1 0 -3.350782 -1.267869 -0.033585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2971293 0.8200880 0.6563641 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1674663660 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.38D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001738 -0.002433 -0.001712 Ang= 0.39 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.501382636 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0035 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 -0.013542866 0.131957060 -0.048436977 2 8 -0.002957915 0.000076403 0.015518760 3 6 -0.014943564 -0.131973904 -0.049570899 4 6 0.064197732 0.027639444 0.055335776 5 6 0.067536675 -0.036722090 0.058696918 6 1 -0.016176208 -0.018316475 0.010403692 7 1 -0.015060946 0.018430096 0.010880913 8 8 0.017413671 -0.022464202 0.012936231 9 8 0.017756261 0.022442383 0.012949105 10 6 0.034434129 0.166362216 -0.033800616 11 6 -0.062512340 -0.009844842 -0.019257798 12 6 -0.063214738 0.018778407 -0.019871334 13 6 0.032462742 -0.166497713 -0.034520407 14 1 -0.006553809 0.006040213 0.000246265 15 1 -0.002789112 -0.001764777 -0.010963907 16 1 -0.000307395 0.002151139 -0.009147919 17 1 -0.006407631 -0.006014348 0.000207252 18 6 -0.018117854 0.034405351 0.025385476 19 1 0.000811864 0.007755850 -0.000419721 20 1 0.003133074 0.005089635 -0.000548013 21 6 -0.018924422 -0.034606573 0.024913257 22 1 0.000846306 -0.007757647 -0.000453720 23 1 0.002916346 -0.005165626 -0.000482332 ------------------------------------------------------------------- Cartesian Forces: Max 0.166497713 RMS 0.044222328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.136306431 RMS 0.020919922 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 --- 0.00310 0.00335 0.00360 0.00610 0.00726 Eigenvalues --- 0.01096 0.01234 0.02020 0.02919 0.03051 Eigenvalues --- 0.03128 0.03313 0.03554 0.03825 0.04472 Eigenvalues --- 0.04696 0.04798 0.04883 0.05401 0.05557 Eigenvalues --- 0.05638 0.06306 0.06771 0.06920 0.07303 Eigenvalues --- 0.07505 0.07577 0.09382 0.09577 0.10449 Eigenvalues --- 0.11618 0.12778 0.13427 0.14420 0.15944 Eigenvalues --- 0.15947 0.19347 0.20375 0.20608 0.23618 Eigenvalues --- 0.24173 0.24260 0.24550 0.25383 0.26491 Eigenvalues --- 0.28095 0.28391 0.29811 0.30565 0.35507 Eigenvalues --- 0.35509 0.35768 0.35777 0.35803 0.35804 Eigenvalues --- 0.36023 0.36024 0.37106 0.37107 0.54144 Eigenvalues --- 0.56511 1.10332 1.103501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D51 D52 D68 D64 D49 1 0.34275 -0.33461 -0.33248 -0.31486 0.31301 D66 D47 D48 D6 D8 1 -0.30435 0.29895 0.28679 0.15709 0.15689 QST in optimization variable space. Eigenvectors 1 and 19 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.07355 -0.07355 -0.18720 0.05401 2 R2 -0.00207 0.00207 -0.00058 0.00335 3 R3 0.00116 -0.00116 0.00012 0.00360 4 R4 0.07350 -0.07350 -0.00065 0.00610 5 R5 -0.00201 0.00201 -0.00692 0.00726 6 R6 0.00116 -0.00116 0.00001 0.01096 7 R7 -0.00563 0.00563 -0.00018 0.01234 8 R8 -0.00103 0.00103 -0.00182 0.02020 9 R9 -0.40045 0.40045 -0.00013 0.02919 10 R10 -0.00106 0.00106 0.00326 0.03051 11 R11 -0.38352 0.38352 -0.00180 0.03128 12 R12 -0.00205 0.00205 -0.00209 0.03313 13 R13 -0.27535 0.27535 0.00702 0.03554 14 R14 -0.00044 0.00044 -0.00027 0.03825 15 R15 0.00018 -0.00018 0.00010 0.04472 16 R16 -0.02792 0.02792 -0.00106 0.04696 17 R17 -0.00214 0.00214 0.00029 0.04798 18 R18 0.00024 -0.00024 0.00027 0.04883 19 R19 -0.02795 0.02795 -0.00787 0.00310 20 R20 -0.00045 0.00045 0.00103 0.05557 21 R21 -0.00051 0.00051 -0.00701 0.05638 22 R22 0.00006 -0.00006 -0.00104 0.06306 23 R23 -0.08695 0.08695 0.00805 0.06771 24 R24 -0.00051 0.00051 0.01390 0.06920 25 R25 0.00004 -0.00004 -0.00072 0.07303 26 A1 -0.03548 0.03548 0.00083 0.07505 27 A2 0.06382 -0.06382 0.00034 0.07577 28 A3 -0.00223 0.00223 -0.00105 0.09382 29 A4 0.10817 -0.10817 0.00263 0.09577 30 A5 -0.03551 0.03551 -0.01255 0.10449 31 A6 0.06378 -0.06378 -0.00469 0.11618 32 A7 -0.00219 0.00219 -0.00031 0.12778 33 A8 0.05130 -0.05130 -0.01605 0.13427 34 A9 -0.17405 0.17405 -0.00228 0.14420 35 A10 0.03622 -0.03622 -0.00010 0.15944 36 A11 0.05554 -0.05554 0.00359 0.15947 37 A12 0.01974 -0.01974 -0.00058 0.19347 38 A13 0.03568 -0.03568 -0.05372 0.20375 39 A14 0.05127 -0.05127 0.02604 0.20608 40 A15 -0.17393 0.17393 -0.03750 0.23618 41 A16 0.03445 -0.03445 0.02256 0.24173 42 A17 0.05550 -0.05550 0.00052 0.24260 43 A18 0.03698 -0.03698 0.00024 0.24550 44 A19 0.03047 -0.03047 -0.00507 0.25383 45 A20 0.04936 -0.04936 -0.01087 0.26491 46 A21 0.00066 -0.00066 -0.00013 0.28095 47 A22 -0.04842 0.04842 0.00003 0.28391 48 A23 0.02281 -0.02281 -0.00971 0.29811 49 A24 0.01755 -0.01755 -0.00339 0.30565 50 A25 0.04817 -0.04817 -0.00196 0.35507 51 A26 0.04931 -0.04931 -0.00002 0.35509 52 A27 -0.13352 0.13352 -0.00391 0.35768 53 A28 0.01857 -0.01857 -0.00053 0.35777 54 A29 0.01821 -0.01821 0.00006 0.35803 55 A30 0.03491 -0.03491 0.00010 0.35804 56 A31 0.04306 -0.04306 0.00088 0.36023 57 A32 0.04917 -0.04917 0.00010 0.36024 58 A33 -0.13321 0.13321 -0.00158 0.37106 59 A34 0.01838 -0.01838 -0.00052 0.37107 60 A35 0.04924 -0.04924 0.04342 0.54144 61 A36 -0.04832 0.04832 0.00033 0.56511 62 A37 0.00068 -0.00068 0.01209 1.10332 63 A38 0.01899 -0.01899 0.00202 1.10350 64 A39 0.01669 -0.01669 0.000001000.00000 65 A40 0.01640 -0.01640 0.000001000.00000 66 A41 0.00224 -0.00224 0.000001000.00000 67 A42 -0.03981 0.03981 0.000001000.00000 68 A43 -0.00890 0.00890 0.000001000.00000 69 A44 0.01645 -0.01645 0.000001000.00000 70 A45 0.01926 -0.01926 0.000001000.00000 71 A46 0.01637 -0.01637 0.000001000.00000 72 A47 -0.04010 0.04010 0.000001000.00000 73 A48 -0.00863 0.00863 0.000001000.00000 74 A49 0.00226 -0.00226 0.000001000.00000 75 D1 -0.20157 0.20157 0.000001000.00000 76 D2 -0.09262 0.09262 0.000001000.00000 77 D3 0.13575 -0.13575 0.000001000.00000 78 D4 0.13885 -0.13885 0.000001000.00000 79 D5 0.06876 -0.06876 0.000001000.00000 80 D6 0.00159 -0.00159 0.000001000.00000 81 D7 0.00470 -0.00470 0.000001000.00000 82 D8 -0.06540 0.06540 0.000001000.00000 83 D9 0.20144 -0.20144 0.000001000.00000 84 D10 0.09190 -0.09190 0.000001000.00000 85 D11 -0.13544 0.13544 0.000001000.00000 86 D12 -0.13857 0.13857 0.000001000.00000 87 D13 -0.08613 0.08613 0.000001000.00000 88 D14 -0.00064 0.00064 0.000001000.00000 89 D15 -0.00377 0.00377 0.000001000.00000 90 D16 0.04867 -0.04867 0.000001000.00000 91 D17 -0.00019 0.00019 0.000001000.00000 92 D18 0.14381 -0.14381 0.000001000.00000 93 D19 0.06364 -0.06364 0.000001000.00000 94 D20 -0.14429 0.14429 0.000001000.00000 95 D21 -0.00029 0.00029 0.000001000.00000 96 D22 -0.08047 0.08047 0.000001000.00000 97 D23 -0.06395 0.06395 0.000001000.00000 98 D24 0.08005 -0.08005 0.000001000.00000 99 D25 -0.00013 0.00013 0.000001000.00000 100 D26 -0.14914 0.14914 0.000001000.00000 101 D27 -0.07970 0.07970 0.000001000.00000 102 D28 -0.03271 0.03271 0.000001000.00000 103 D29 -0.07200 0.07200 0.000001000.00000 104 D30 -0.00256 0.00256 0.000001000.00000 105 D31 0.04443 -0.04443 0.000001000.00000 106 D32 0.01843 -0.01843 0.000001000.00000 107 D33 0.08787 -0.08787 0.000001000.00000 108 D34 0.13485 -0.13485 0.000001000.00000 109 D35 0.15585 -0.15585 0.000001000.00000 110 D36 0.08339 -0.08339 0.000001000.00000 111 D37 0.03440 -0.03440 0.000001000.00000 112 D38 0.07527 -0.07527 0.000001000.00000 113 D39 0.00282 -0.00282 0.000001000.00000 114 D40 -0.04618 0.04618 0.000001000.00000 115 D41 -0.01886 0.01886 0.000001000.00000 116 D42 -0.09132 0.09132 0.000001000.00000 117 D43 -0.14031 0.14031 0.000001000.00000 118 D44 0.05235 -0.05235 0.000001000.00000 119 D45 0.00635 -0.00635 0.000001000.00000 120 D46 0.05744 -0.05744 0.000001000.00000 121 D47 0.02667 -0.02667 0.000001000.00000 122 D48 -0.01933 0.01933 0.000001000.00000 123 D49 0.03177 -0.03177 0.000001000.00000 124 D50 -0.00040 0.00040 0.000001000.00000 125 D51 -0.03141 0.03141 0.000001000.00000 126 D52 0.03067 -0.03067 0.000001000.00000 127 D53 -0.00034 0.00034 0.000001000.00000 128 D54 -0.02077 0.02077 0.000001000.00000 129 D55 -0.04073 0.04073 0.000001000.00000 130 D56 -0.04779 0.04779 0.000001000.00000 131 D57 -0.01581 0.01581 0.000001000.00000 132 D58 -0.03578 0.03578 0.000001000.00000 133 D59 -0.04284 0.04284 0.000001000.00000 134 D60 0.02929 -0.02929 0.000001000.00000 135 D61 0.00933 -0.00933 0.000001000.00000 136 D62 0.00227 -0.00227 0.000001000.00000 137 D63 -0.06876 0.06876 0.000001000.00000 138 D64 -0.04316 0.04316 0.000001000.00000 139 D65 -0.00557 0.00557 0.000001000.00000 140 D66 0.02003 -0.02003 0.000001000.00000 141 D67 -0.05675 0.05675 0.000001000.00000 142 D68 -0.03115 0.03115 0.000001000.00000 143 D69 0.06384 -0.06384 0.000001000.00000 144 D70 0.03666 -0.03666 0.000001000.00000 145 D71 0.05661 -0.05661 0.000001000.00000 146 D72 0.04236 -0.04236 0.000001000.00000 147 D73 0.01518 -0.01518 0.000001000.00000 148 D74 0.03514 -0.03514 0.000001000.00000 149 D75 -0.00286 0.00286 0.000001000.00000 150 D76 -0.03004 0.03004 0.000001000.00000 151 D77 -0.01008 0.01008 0.000001000.00000 152 D78 0.00032 -0.00032 0.000001000.00000 153 D79 -0.01112 0.01112 0.000001000.00000 154 D80 0.02516 -0.02516 0.000001000.00000 155 D81 0.01158 -0.01158 0.000001000.00000 156 D82 0.00014 -0.00014 0.000001000.00000 157 D83 0.03642 -0.03642 0.000001000.00000 158 D84 -0.02472 0.02472 0.000001000.00000 159 D85 -0.03616 0.03616 0.000001000.00000 160 D86 0.00011 -0.00011 0.000001000.00000 RFO step: Lambda0=2.161425386D-01 Lambda=-3.58389153D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.369 Iteration 1 RMS(Cart)= 0.02805561 RMS(Int)= 0.00104697 Iteration 2 RMS(Cart)= 0.00107128 RMS(Int)= 0.00044368 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00044368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48742 0.07478 0.00000 -0.00872 -0.00888 2.47854 R2 2.86290 -0.00650 0.00000 -0.00415 -0.00410 2.85880 R3 2.25068 0.01782 0.00000 0.00254 0.00254 2.25322 R4 2.48743 0.07424 0.00000 -0.00888 -0.00908 2.47835 R5 2.86279 -0.00677 0.00000 -0.00442 -0.00440 2.85840 R6 2.25071 0.01777 0.00000 0.00252 0.00252 2.25323 R7 2.89057 0.03093 0.00000 0.01735 0.01826 2.90883 R8 2.04159 -0.00627 0.00000 -0.00280 -0.00280 2.03879 R9 3.72277 -0.06806 0.00000 0.16751 0.16763 3.89040 R10 2.04147 -0.00644 0.00000 -0.00286 -0.00286 2.03860 R11 3.68463 -0.06648 0.00000 0.15825 0.15846 3.84309 R12 2.85679 -0.02611 0.00000 -0.01892 -0.01908 2.83771 R13 2.99850 -0.13631 0.00000 0.05175 0.05121 3.04971 R14 2.02267 -0.00253 0.00000 -0.00101 -0.00101 2.02166 R15 2.04092 0.00149 0.00000 0.00077 0.00077 2.04170 R16 2.97052 -0.02577 0.00000 -0.00102 -0.00104 2.96948 R17 2.85642 -0.02669 0.00000 -0.01930 -0.01947 2.83695 R18 2.04107 0.00179 0.00000 0.00090 0.00090 2.04196 R19 2.97054 -0.02592 0.00000 -0.00123 -0.00128 2.96926 R20 2.02265 -0.00258 0.00000 -0.00104 -0.00104 2.02161 R21 2.04720 -0.00303 0.00000 -0.00135 -0.00135 2.04586 R22 2.04405 0.00043 0.00000 0.00021 0.00021 2.04426 R23 3.09492 -0.05137 0.00000 0.01297 0.01284 3.10776 R24 2.04722 -0.00303 0.00000 -0.00135 -0.00135 2.04586 R25 2.04400 0.00030 0.00000 0.00016 0.00016 2.04416 A1 1.97306 -0.03933 0.00000 -0.01262 -0.01415 1.95891 A2 2.03965 0.04366 0.00000 0.00003 0.00057 2.04021 A3 2.24470 -0.00078 0.00000 0.00597 0.00654 2.25123 A4 1.79420 0.03502 0.00000 -0.02359 -0.02601 1.76819 A5 1.97276 -0.04003 0.00000 -0.01315 -0.01470 1.95806 A6 2.03983 0.04389 0.00000 0.00031 0.00088 2.04072 A7 2.24512 -0.00023 0.00000 0.00644 0.00703 2.25215 A8 1.74603 0.02581 0.00000 -0.01141 -0.01233 1.73370 A9 2.22192 -0.02249 0.00000 0.08788 0.08853 2.31045 A10 1.83027 -0.00639 0.00000 -0.02327 -0.02331 1.80696 A11 1.92999 0.00271 0.00000 -0.02814 -0.02904 1.90095 A12 1.85527 -0.00876 0.00000 -0.01417 -0.01408 1.84119 A13 1.85216 0.00922 0.00000 -0.02390 -0.02467 1.82750 A14 1.74574 0.02462 0.00000 -0.01208 -0.01299 1.73274 A15 2.22231 -0.02200 0.00000 0.08819 0.08889 2.31119 A16 1.83986 -0.00567 0.00000 -0.02155 -0.02179 1.81808 A17 1.93030 0.00226 0.00000 -0.02939 -0.03030 1.90000 A18 1.82038 -0.00515 0.00000 -0.02056 -0.02049 1.79989 A19 1.86739 0.00785 0.00000 -0.02198 -0.02307 1.84433 A20 1.90032 0.01868 0.00000 -0.01077 -0.01147 1.88885 A21 2.11671 -0.00316 0.00000 -0.00295 -0.00261 2.11410 A22 2.26453 -0.01535 0.00000 0.01375 0.01412 2.27865 A23 1.79547 -0.00269 0.00000 -0.01386 -0.01337 1.78209 A24 1.84844 -0.00894 0.00000 -0.02051 -0.02054 1.82790 A25 1.78051 0.01847 0.00000 -0.02450 -0.02451 1.75600 A26 1.85341 0.02212 0.00000 -0.00622 -0.00708 1.84633 A27 2.22713 -0.02764 0.00000 0.05556 0.05535 2.28248 A28 1.92171 -0.00085 0.00000 -0.00594 -0.00681 1.91490 A29 1.80990 -0.00286 0.00000 -0.01151 -0.01116 1.79873 A30 1.81329 -0.00648 0.00000 -0.02730 -0.02740 1.78589 A31 1.79344 0.01764 0.00000 -0.02262 -0.02275 1.77069 A32 1.85268 0.02161 0.00000 -0.00677 -0.00760 1.84507 A33 2.22814 -0.02698 0.00000 0.05649 0.05631 2.28444 A34 1.92151 -0.00118 0.00000 -0.00670 -0.00761 1.91390 A35 1.89966 0.01797 0.00000 -0.01141 -0.01213 1.88753 A36 2.26494 -0.01493 0.00000 0.01410 0.01447 2.27941 A37 2.11694 -0.00287 0.00000 -0.00267 -0.00232 2.11462 A38 1.86725 0.00205 0.00000 -0.00948 -0.00917 1.85808 A39 1.86798 0.00260 0.00000 -0.00656 -0.00636 1.86162 A40 1.86977 0.00208 0.00000 -0.00577 -0.00646 1.86331 A41 1.88775 0.00219 0.00000 0.00259 0.00236 1.89010 A42 2.01801 -0.00394 0.00000 0.01453 0.01459 2.03260 A43 1.94589 -0.00423 0.00000 0.00244 0.00261 1.94849 A44 1.87001 0.00226 0.00000 -0.00581 -0.00653 1.86348 A45 1.86780 0.00239 0.00000 -0.00906 -0.00876 1.85904 A46 1.86720 0.00211 0.00000 -0.00700 -0.00676 1.86044 A47 2.01756 -0.00422 0.00000 0.01431 0.01441 2.03196 A48 1.94623 -0.00404 0.00000 0.00268 0.00283 1.94905 A49 1.88782 0.00223 0.00000 0.00260 0.00236 1.89018 D1 0.58039 -0.00962 0.00000 0.10595 0.10546 0.68585 D2 -2.78206 0.00481 0.00000 0.07888 0.07871 -2.70335 D3 -0.35439 0.01240 0.00000 -0.06395 -0.06358 -0.41797 D4 1.84015 0.02512 0.00000 -0.05251 -0.05249 1.78766 D5 -2.23925 0.01093 0.00000 -0.03175 -0.03181 -2.27107 D6 3.03999 -0.01008 0.00000 -0.03157 -0.03132 3.00867 D7 -1.04866 0.00265 0.00000 -0.02014 -0.02023 -1.06889 D8 1.15513 -0.01154 0.00000 0.00062 0.00044 1.15557 D9 -0.58075 0.00943 0.00000 -0.10642 -0.10592 -0.68666 D10 2.78034 -0.00550 0.00000 -0.08019 -0.08004 2.70030 D11 0.35544 -0.01132 0.00000 0.06545 0.06511 0.42055 D12 -1.83866 -0.02559 0.00000 0.05173 0.05149 -1.78717 D13 2.27516 -0.01359 0.00000 0.03965 0.03978 2.31494 D14 -3.03743 0.01162 0.00000 0.03399 0.03380 -3.00363 D15 1.05165 -0.00266 0.00000 0.02027 0.02018 1.07184 D16 -1.11771 0.00935 0.00000 0.00819 0.00847 -1.10924 D17 -0.00057 -0.00060 0.00000 -0.00081 -0.00082 -0.00139 D18 -2.38134 0.00746 0.00000 -0.08318 -0.08252 -2.46386 D19 1.89980 0.00006 0.00000 -0.03343 -0.03327 1.86653 D20 2.37974 -0.00812 0.00000 0.08247 0.08179 2.46152 D21 -0.00103 -0.00005 0.00000 0.00009 0.00008 -0.00095 D22 -2.00308 -0.00746 0.00000 0.04984 0.04933 -1.95375 D23 -1.90052 -0.00072 0.00000 0.03262 0.03242 -1.86809 D24 2.00190 0.00734 0.00000 -0.04976 -0.04928 1.95262 D25 -0.00015 -0.00006 0.00000 -0.00001 -0.00003 -0.00018 D26 -0.69419 -0.03935 0.00000 0.04943 0.04970 -0.64448 D27 1.24764 -0.01929 0.00000 0.02982 0.02995 1.27760 D28 -3.02455 -0.01585 0.00000 0.00552 0.00580 -3.01875 D29 1.14538 -0.01645 0.00000 0.02307 0.02310 1.16848 D30 3.08721 0.00361 0.00000 0.00346 0.00335 3.09056 D31 -1.18498 0.00704 0.00000 -0.02085 -0.02080 -1.20578 D32 -3.08253 -0.01310 0.00000 -0.02756 -0.02731 -3.10984 D33 -1.14070 0.00696 0.00000 -0.04717 -0.04706 -1.18776 D34 0.87029 0.01039 0.00000 -0.07148 -0.07121 0.79908 D35 0.67666 0.03963 0.00000 -0.05270 -0.05278 0.62388 D36 -1.25730 0.01941 0.00000 -0.03153 -0.03152 -1.28882 D37 3.02287 0.01640 0.00000 -0.00576 -0.00602 3.01685 D38 -1.15364 0.01650 0.00000 -0.02501 -0.02496 -1.17861 D39 -3.08761 -0.00373 0.00000 -0.00384 -0.00370 -3.09131 D40 1.19256 -0.00673 0.00000 0.02193 0.02179 1.21436 D41 3.08353 0.01289 0.00000 0.02789 0.02758 3.11111 D42 1.14956 -0.00733 0.00000 0.04906 0.04885 1.19841 D43 -0.85345 -0.01033 0.00000 0.07483 0.07434 -0.77911 D44 -1.17716 -0.00288 0.00000 -0.02551 -0.02494 -1.20211 D45 -3.11530 0.00015 0.00000 0.00481 0.00514 -3.11016 D46 0.85545 0.00297 0.00000 -0.03819 -0.03817 0.81728 D47 2.02005 -0.00550 0.00000 -0.02642 -0.02605 1.99399 D48 0.08191 -0.00247 0.00000 0.00390 0.00403 0.08594 D49 -2.23053 0.00035 0.00000 -0.03909 -0.03928 -2.26980 D50 -0.00105 -0.00025 0.00000 -0.00046 -0.00044 -0.00150 D51 -3.08048 -0.00373 0.00000 -0.00042 -0.00062 -3.08110 D52 3.07871 0.00334 0.00000 -0.00027 -0.00003 3.07867 D53 -0.00071 -0.00014 0.00000 -0.00023 -0.00021 -0.00093 D54 -0.97881 0.00251 0.00000 0.01813 0.01781 -0.96100 D55 -2.99894 -0.00228 0.00000 0.02296 0.02254 -2.97641 D56 1.19523 0.00020 0.00000 0.02662 0.02618 1.22141 D57 -3.01799 0.00574 0.00000 0.02655 0.02686 -2.99113 D58 1.24505 0.00095 0.00000 0.03138 0.03159 1.27665 D59 -0.84396 0.00343 0.00000 0.03504 0.03524 -0.80872 D60 0.97782 0.00098 0.00000 -0.01909 -0.01903 0.95879 D61 -1.04232 -0.00381 0.00000 -0.01426 -0.01430 -1.05662 D62 -3.13132 -0.00133 0.00000 -0.01060 -0.01066 3.14120 D63 1.21251 0.00109 0.00000 0.03390 0.03344 1.24595 D64 -1.98499 0.00362 0.00000 0.03461 0.03435 -1.95064 D65 3.11739 0.00058 0.00000 -0.00309 -0.00341 3.11398 D66 -0.08011 0.00311 0.00000 -0.00238 -0.00249 -0.08261 D67 -0.85354 -0.00272 0.00000 0.03892 0.03884 -0.81470 D68 2.23214 -0.00019 0.00000 0.03963 0.03976 2.27190 D69 -1.23034 0.00123 0.00000 -0.03513 -0.03478 -1.26512 D70 0.94362 -0.00111 0.00000 -0.02668 -0.02644 0.91718 D71 2.96373 0.00365 0.00000 -0.03150 -0.03116 2.93257 D72 0.84281 -0.00357 0.00000 -0.03585 -0.03602 0.80680 D73 3.01677 -0.00590 0.00000 -0.02740 -0.02767 2.98910 D74 -1.24631 -0.00114 0.00000 -0.03222 -0.03239 -1.27870 D75 3.12983 0.00065 0.00000 0.00891 0.00895 3.13877 D76 -0.97940 -0.00169 0.00000 0.01736 0.01729 -0.96211 D77 1.04071 0.00307 0.00000 0.01254 0.01257 1.05328 D78 0.00062 0.00038 0.00000 0.00063 0.00061 0.00122 D79 -2.07926 -0.00167 0.00000 0.00745 0.00760 -2.07166 D80 2.03832 0.00207 0.00000 -0.00982 -0.00988 2.02844 D81 2.07991 0.00203 0.00000 -0.00657 -0.00674 2.07317 D82 0.00003 -0.00001 0.00000 0.00025 0.00025 0.00028 D83 -2.16558 0.00373 0.00000 -0.01702 -0.01723 -2.18281 D84 -2.03769 -0.00170 0.00000 0.01065 0.01069 -2.02701 D85 2.16561 -0.00375 0.00000 0.01747 0.01768 2.18329 D86 0.00000 -0.00001 0.00000 0.00020 0.00020 0.00020 Item Value Threshold Converged? Maximum Force 0.136306 0.000450 NO RMS Force 0.020920 0.000300 NO Maximum Displacement 0.105464 0.001800 NO RMS Displacement 0.027997 0.001200 NO Predicted change in Energy= 5.554838D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679911 1.036458 -0.184330 2 8 0 -2.514252 0.024524 -0.195264 3 6 0 -1.685699 -0.992060 -0.187519 4 6 0 -0.475296 -0.749146 -1.061516 5 6 0 -0.469712 0.790124 -1.058021 6 1 0 -0.208190 -1.097640 -2.047006 7 1 0 -0.199075 1.140137 -2.041899 8 8 0 -2.094756 -2.018590 0.260398 9 8 0 -2.084731 2.064490 0.263978 10 6 0 0.652917 -0.839063 1.489763 11 6 0 1.103428 -1.307507 0.136045 12 6 0 1.109785 1.243507 0.140093 13 6 0 0.655610 0.774769 1.492036 14 1 0 0.442395 -1.535415 2.274164 15 1 0 1.056152 -2.386429 0.167604 16 1 0 1.069821 2.322736 0.175858 17 1 0 0.446827 1.470211 2.277671 18 6 0 2.316406 -0.855877 -0.754991 19 1 0 2.186885 -1.336983 -1.716152 20 1 0 3.207880 -1.257088 -0.291805 21 6 0 2.319704 0.788675 -0.753268 22 1 0 2.191810 1.271699 -1.713686 23 1 0 3.212629 1.185882 -0.289552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.311585 0.000000 3 C 2.028529 1.311489 0.000000 4 C 2.325712 2.346551 1.512599 0.000000 5 C 1.512812 2.347475 2.326495 1.539284 0.000000 6 H 3.192162 3.163245 2.377366 1.078880 2.147123 7 H 2.377854 3.164601 3.192967 2.146355 1.078782 8 O 3.114995 2.134928 1.192359 2.445731 3.502552 9 O 1.192354 2.134679 3.115377 3.501966 2.445399 10 C 3.429614 3.689994 2.881980 2.791052 3.225794 11 C 3.652915 3.869326 2.825497 2.058710 2.881080 12 C 2.816119 3.838233 3.594415 2.815495 2.033677 13 C 2.886753 3.668498 3.379988 3.181493 2.787360 14 H 4.142814 4.156110 3.299077 3.547836 4.164556 15 H 4.396141 4.323442 3.096470 2.556709 3.731073 16 H 3.057004 4.273768 4.325830 3.654441 2.498303 17 H 3.282164 4.119879 4.085047 4.114125 3.525535 18 C 4.458378 4.942030 4.044430 2.810506 3.250169 19 H 4.788718 5.125183 4.177631 2.803802 3.466300 20 H 5.400223 5.864695 4.901860 3.796873 4.278183 21 C 4.047469 4.925691 4.419767 3.204986 2.806015 22 H 4.169471 5.099811 4.742242 3.409192 2.783075 23 H 4.895952 5.844212 5.361665 4.235687 3.782433 6 7 8 9 10 6 H 0.000000 7 H 2.237801 0.000000 8 O 3.119518 4.344161 0.000000 9 O 4.342939 3.118846 4.083094 0.000000 10 C 3.649260 4.137120 3.233006 4.174671 0.000000 11 C 2.555406 3.525751 3.278641 4.642315 1.501650 12 C 3.464308 2.546545 4.574367 3.300651 2.523377 13 C 4.095960 3.654132 4.109051 3.268176 1.613836 14 H 4.391744 5.118444 3.275034 4.835962 1.069818 15 H 2.857278 4.346742 3.173663 5.448405 2.074860 16 H 4.274740 2.815508 5.372970 3.166332 3.449221 17 H 5.072054 4.380048 4.764532 3.288907 2.448677 18 C 2.846285 3.459458 4.673464 5.379298 2.793994 19 H 2.429637 3.454713 4.764850 5.808411 3.588715 20 H 3.843916 4.518502 5.385422 6.273238 3.142701 21 C 3.409134 2.851025 5.328763 4.696971 3.234022 22 H 3.388933 2.416891 5.753056 4.777915 4.133472 23 H 4.472708 3.835692 6.224100 5.398182 3.717322 11 12 13 14 15 11 C 0.000000 12 C 2.551025 0.000000 13 C 2.524901 1.501247 0.000000 14 H 2.249547 3.566802 2.448292 0.000000 15 H 1.080419 3.630436 3.450758 2.353406 0.000000 16 H 3.630617 1.080561 2.073668 4.436427 4.709192 17 H 3.568389 2.249478 1.069790 3.005631 4.438168 18 C 1.571379 2.581573 3.235179 3.626220 2.186782 19 H 2.146016 3.356295 4.134825 4.359501 2.434837 20 H 2.148096 3.292645 3.718147 3.782800 2.473136 21 C 2.581508 1.571263 2.794779 4.253355 3.539189 22 H 3.355351 2.146641 3.589360 5.181051 4.267420 23 H 3.293455 2.147060 3.143472 4.653202 4.197712 16 17 18 19 20 16 H 0.000000 17 H 2.352135 0.000000 18 C 3.538931 4.254768 0.000000 19 H 4.268616 5.182544 1.082621 0.000000 20 H 4.195849 4.654437 1.081776 1.754302 0.000000 21 C 2.186052 3.627499 1.644556 2.337351 2.277489 22 H 2.435962 4.360654 2.336920 2.608688 3.073908 23 H 2.469953 3.784328 2.277855 3.074440 2.442976 21 22 23 21 C 0.000000 22 H 1.082623 0.000000 23 H 1.081721 1.754307 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519375 -0.998921 -0.193387 2 8 0 2.323078 0.035772 -0.254440 3 6 0 1.467259 1.028809 -0.216299 4 6 0 0.223566 0.742581 -1.028245 5 6 0 0.261975 -0.796113 -1.009728 6 1 0 -0.100510 1.072656 -2.002928 7 1 0 -0.045668 -1.164311 -1.975935 8 8 0 1.868032 2.071221 0.201408 9 8 0 1.974418 -2.010258 0.244611 10 6 0 -0.782545 0.828841 1.573730 11 6 0 -1.310892 1.269650 0.239005 12 6 0 -1.244431 -1.280346 0.267811 13 6 0 -0.739187 -0.784313 1.591601 14 1 0 -0.554391 1.539357 2.340296 15 1 0 -1.292881 2.349754 0.257892 16 1 0 -1.172086 -2.357579 0.311941 17 1 0 -0.473092 -1.464998 2.372826 18 6 0 -2.552035 0.774542 -0.587834 19 1 0 -2.482710 1.248528 -1.558710 20 1 0 -3.431222 1.155712 -0.085860 21 6 0 -2.508433 -0.869342 -0.570188 22 1 0 -2.413253 -1.359087 -1.531001 23 1 0 -3.366316 -1.286264 -0.059960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954424 0.8068859 0.6548426 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.3846332667 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.53D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001769 0.000553 -0.001608 Ang= 0.28 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.446662410 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0036 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 -0.013061837 0.150947845 -0.054264332 2 8 -0.013635853 0.000147054 0.017269326 3 6 -0.014200845 -0.150920801 -0.055331255 4 6 0.064041246 0.050342491 0.055434602 5 6 0.067386845 -0.059921547 0.059214340 6 1 -0.018284248 -0.024561175 0.010663895 7 1 -0.017092163 0.024768242 0.011178590 8 8 0.019502549 -0.019662444 0.014741876 9 8 0.019805319 0.019745463 0.014807568 10 6 0.039179724 0.165302384 -0.040318154 11 6 -0.061077082 -0.018293131 -0.010744904 12 6 -0.061996953 0.027677133 -0.011708628 13 6 0.037755408 -0.165476211 -0.040592119 14 1 -0.007906251 0.006251816 0.000202850 15 1 -0.002394535 -0.001866558 -0.011250676 16 1 0.000110426 0.002211616 -0.009396975 17 1 -0.007651405 -0.006253631 0.000209202 18 6 -0.020000715 0.037881649 0.027121414 19 1 0.001738365 0.008673146 -0.001203299 20 1 0.003414105 0.005527710 -0.000817891 21 6 -0.020669306 -0.038232941 0.026705755 22 1 0.001800278 -0.008659829 -0.001189889 23 1 0.003236927 -0.005628279 -0.000731295 ------------------------------------------------------------------- Cartesian Forces: Max 0.165476211 RMS 0.047174267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.132981186 RMS 0.021543533 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 --- 0.00077 0.00335 0.00358 0.00609 0.00685 Eigenvalues --- 0.01117 0.01242 0.01992 0.02674 0.02867 Eigenvalues --- 0.02991 0.03282 0.03516 0.03722 0.04147 Eigenvalues --- 0.04571 0.04835 0.05044 0.05427 0.05751 Eigenvalues --- 0.06255 0.06527 0.06774 0.07152 0.07291 Eigenvalues --- 0.07527 0.07578 0.09523 0.09711 0.10598 Eigenvalues --- 0.11743 0.12727 0.13844 0.14087 0.15932 Eigenvalues --- 0.15943 0.19039 0.19449 0.20589 0.23460 Eigenvalues --- 0.23902 0.24037 0.24559 0.25360 0.26253 Eigenvalues --- 0.28056 0.28214 0.29566 0.30569 0.35506 Eigenvalues --- 0.35509 0.35765 0.35777 0.35803 0.35804 Eigenvalues --- 0.36023 0.36024 0.37106 0.37107 0.53643 Eigenvalues --- 0.55867 1.10323 1.103491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D68 D49 D51 D52 D64 1 0.31078 -0.29977 -0.29091 0.28399 0.26983 D47 D66 D48 D14 D16 1 -0.25840 0.24324 -0.23221 0.22146 0.21786 QST in optimization variable space. Eigenvectors 1 and 21 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.09714 -0.09714 -0.21893 0.06255 2 R2 -0.00804 0.00804 -0.00003 0.00335 3 R3 0.00493 -0.00493 0.00004 0.00358 4 R4 0.09692 -0.09692 -0.00038 0.00609 5 R5 -0.00822 0.00822 -0.00350 0.00685 6 R6 0.00492 -0.00492 -0.00004 0.01117 7 R7 0.00496 -0.00496 -0.00012 0.01242 8 R8 -0.00485 0.00485 0.00228 0.01992 9 R9 -0.40505 0.40505 0.00501 0.02674 10 R10 -0.00498 0.00498 -0.00033 0.02867 11 R11 -0.39077 0.39077 -0.00131 0.02991 12 R12 -0.02082 0.02082 0.00589 0.03282 13 R13 -0.34134 0.34134 -0.00368 0.03516 14 R14 -0.00192 0.00192 -0.00015 0.03722 15 R15 0.00110 -0.00110 0.00009 0.04147 16 R16 -0.04349 0.04349 -0.00335 0.04571 17 R17 -0.02152 0.02152 -0.00002 0.04835 18 R18 0.00134 -0.00134 0.00014 0.05044 19 R19 -0.04367 0.04367 0.00092 0.05427 20 R20 -0.00196 0.00196 -0.00337 0.05751 21 R21 -0.00237 0.00237 0.00565 0.00077 22 R22 0.00032 -0.00032 -0.00095 0.06527 23 R23 -0.11549 0.11549 -0.00118 0.06774 24 R24 -0.00236 0.00236 -0.01211 0.07152 25 R25 0.00022 -0.00022 -0.00118 0.07291 26 A1 -0.06195 0.06195 0.00301 0.07527 27 A2 0.09473 -0.09473 0.00079 0.07578 28 A3 0.00083 -0.00083 -0.00114 0.09523 29 A4 0.13204 -0.13204 0.00404 0.09711 30 A5 -0.06258 0.06258 -0.00400 0.10598 31 A6 0.09499 -0.09499 0.00562 0.11743 32 A7 0.00145 -0.00145 -0.00005 0.12727 33 A8 0.06337 -0.06337 -0.01665 0.13844 34 A9 -0.16862 0.16862 -0.00466 0.14087 35 A10 0.02498 -0.02498 0.00456 0.15932 36 A11 0.06558 -0.06558 -0.00024 0.15943 37 A12 0.00962 -0.00962 -0.05165 0.19039 38 A13 0.03151 -0.03151 0.00252 0.19449 39 A14 0.06255 -0.06255 -0.00376 0.20589 40 A15 -0.16799 0.16799 -0.03176 0.23460 41 A16 0.02528 -0.02528 0.00128 0.23902 42 A17 0.06459 -0.06459 0.00017 0.24037 43 A18 0.02776 -0.02776 0.00021 0.24559 44 A19 0.02744 -0.02744 -0.00269 0.25360 45 A20 0.05664 -0.05664 -0.00729 0.26253 46 A21 -0.00038 0.00038 -0.00006 0.28056 47 A22 -0.05404 0.05404 -0.00006 0.28214 48 A23 0.00835 -0.00835 -0.00982 0.29566 49 A24 -0.00089 0.00089 -0.00217 0.30569 50 A25 0.04843 -0.04843 -0.00160 0.35506 51 A26 0.05848 -0.05848 -0.00002 0.35509 52 A27 -0.11935 0.11935 -0.00322 0.35765 53 A28 0.02148 -0.02148 -0.00034 0.35777 54 A29 0.00471 -0.00471 0.00006 0.35803 55 A30 0.01695 -0.01695 0.00009 0.35804 56 A31 0.04348 -0.04348 0.00082 0.36023 57 A32 0.05747 -0.05747 -0.00006 0.36024 58 A33 -0.11777 0.11777 -0.00124 0.37106 59 A34 0.02052 -0.02052 -0.00031 0.37107 60 A35 0.05560 -0.05560 0.04369 0.53643 61 A36 -0.05341 0.05341 0.00029 0.55867 62 A37 0.00003 -0.00003 0.01018 1.10323 63 A38 0.01680 -0.01680 0.00112 1.10349 64 A39 0.01740 -0.01740 0.000001000.00000 65 A40 0.01551 -0.01551 0.000001000.00000 66 A41 0.00715 -0.00715 0.000001000.00000 67 A42 -0.04052 0.04052 0.000001000.00000 68 A43 -0.00989 0.00989 0.000001000.00000 69 A44 0.01566 -0.01566 0.000001000.00000 70 A45 0.01767 -0.01767 0.000001000.00000 71 A46 0.01632 -0.01632 0.000001000.00000 72 A47 -0.04131 0.04131 0.000001000.00000 73 A48 -0.00916 0.00916 0.000001000.00000 74 A49 0.00722 -0.00722 0.000001000.00000 75 D1 -0.15736 0.15736 0.000001000.00000 76 D2 -0.03447 0.03447 0.000001000.00000 77 D3 0.11775 -0.11775 0.000001000.00000 78 D4 0.15330 -0.15330 0.000001000.00000 79 D5 0.06277 -0.06277 0.000001000.00000 80 D6 -0.03859 0.03859 0.000001000.00000 81 D7 -0.00304 0.00304 0.000001000.00000 82 D8 -0.09356 0.09356 0.000001000.00000 83 D9 0.15670 -0.15670 0.000001000.00000 84 D10 0.03172 -0.03172 0.000001000.00000 85 D11 -0.11573 0.11573 0.000001000.00000 86 D12 -0.15294 0.15294 0.000001000.00000 87 D13 -0.07962 0.07962 0.000001000.00000 88 D14 0.04284 -0.04284 0.000001000.00000 89 D15 0.00564 -0.00564 0.000001000.00000 90 D16 0.07896 -0.07896 0.000001000.00000 91 D17 -0.00120 0.00120 0.000001000.00000 92 D18 0.11939 -0.11939 0.000001000.00000 93 D19 0.05058 -0.05058 0.000001000.00000 94 D20 -0.12121 0.12121 0.000001000.00000 95 D21 -0.00062 0.00062 0.000001000.00000 96 D22 -0.06943 0.06943 0.000001000.00000 97 D23 -0.05190 0.05190 0.000001000.00000 98 D24 0.06869 -0.06869 0.000001000.00000 99 D25 -0.00012 0.00012 0.000001000.00000 100 D26 -0.14930 0.14930 0.000001000.00000 101 D27 -0.08322 0.08322 0.000001000.00000 102 D28 -0.04232 0.04232 0.000001000.00000 103 D29 -0.06889 0.06889 0.000001000.00000 104 D30 -0.00281 0.00281 0.000001000.00000 105 D31 0.03809 -0.03809 0.000001000.00000 106 D32 0.02195 -0.02195 0.000001000.00000 107 D33 0.08803 -0.08803 0.000001000.00000 108 D34 0.12893 -0.12893 0.000001000.00000 109 D35 0.15483 -0.15483 0.000001000.00000 110 D36 0.08615 -0.08615 0.000001000.00000 111 D37 0.04470 -0.04470 0.000001000.00000 112 D38 0.07137 -0.07137 0.000001000.00000 113 D39 0.00269 -0.00269 0.000001000.00000 114 D40 -0.03876 0.03876 0.000001000.00000 115 D41 -0.02203 0.02203 0.000001000.00000 116 D42 -0.09071 0.09071 0.000001000.00000 117 D43 -0.13216 0.13216 0.000001000.00000 118 D44 0.03627 -0.03627 0.000001000.00000 119 D45 0.01502 -0.01502 0.000001000.00000 120 D46 0.03852 -0.03852 0.000001000.00000 121 D47 0.00005 -0.00005 0.000001000.00000 122 D48 -0.02120 0.02120 0.000001000.00000 123 D49 0.00230 -0.00230 0.000001000.00000 124 D50 -0.00124 0.00124 0.000001000.00000 125 D51 -0.04459 0.04459 0.000001000.00000 126 D52 0.04241 -0.04241 0.000001000.00000 127 D53 -0.00094 0.00094 0.000001000.00000 128 D54 -0.00619 0.00619 0.000001000.00000 129 D55 -0.03048 0.03048 0.000001000.00000 130 D56 -0.03591 0.03591 0.000001000.00000 131 D57 0.00634 -0.00634 0.000001000.00000 132 D58 -0.01795 0.01795 0.000001000.00000 133 D59 -0.02338 0.02338 0.000001000.00000 134 D60 0.02168 -0.02168 0.000001000.00000 135 D61 -0.00262 0.00262 0.000001000.00000 136 D62 -0.00804 0.00804 0.000001000.00000 137 D63 -0.05086 0.05086 0.000001000.00000 138 D64 -0.01494 0.01494 0.000001000.00000 139 D65 -0.01177 0.01177 0.000001000.00000 140 D66 0.02415 -0.02415 0.000001000.00000 141 D67 -0.03631 0.03631 0.000001000.00000 142 D68 -0.00039 0.00039 0.000001000.00000 143 D69 0.04975 -0.04975 0.000001000.00000 144 D70 0.01970 -0.01970 0.000001000.00000 145 D71 0.04397 -0.04397 0.000001000.00000 146 D72 0.02150 -0.02150 0.000001000.00000 147 D73 -0.00856 0.00856 0.000001000.00000 148 D74 0.01572 -0.01572 0.000001000.00000 149 D75 0.00511 -0.00511 0.000001000.00000 150 D76 -0.02495 0.02495 0.000001000.00000 151 D77 -0.00067 0.00067 0.000001000.00000 152 D78 0.00127 -0.00127 0.000001000.00000 153 D79 -0.00727 0.00727 0.000001000.00000 154 D80 0.02525 -0.02525 0.000001000.00000 155 D81 0.00910 -0.00910 0.000001000.00000 156 D82 0.00055 -0.00055 0.000001000.00000 157 D83 0.03308 -0.03308 0.000001000.00000 158 D84 -0.02351 0.02351 0.000001000.00000 159 D85 -0.03205 0.03205 0.000001000.00000 160 D86 0.00047 -0.00047 0.000001000.00000 RFO step: Lambda0=2.524289511D-01 Lambda=-2.74243016D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.02694305 RMS(Int)= 0.00059963 Iteration 2 RMS(Cart)= 0.00055739 RMS(Int)= 0.00026243 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00026243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47854 0.08288 0.00000 -0.01460 -0.01461 2.46393 R2 2.85880 -0.00614 0.00000 -0.00111 -0.00111 2.85769 R3 2.25322 0.01587 0.00000 0.00043 0.00043 2.25365 R4 2.47835 0.08232 0.00000 -0.01467 -0.01470 2.46366 R5 2.85840 -0.00643 0.00000 -0.00125 -0.00124 2.85715 R6 2.25323 0.01578 0.00000 0.00041 0.00041 2.25365 R7 2.90883 0.02700 0.00000 0.00638 0.00692 2.91574 R8 2.03879 -0.00633 0.00000 -0.00094 -0.00094 2.03785 R9 3.89040 -0.06170 0.00000 0.17436 0.17446 4.06486 R10 2.03860 -0.00645 0.00000 -0.00092 -0.00092 2.03768 R11 3.84309 -0.06046 0.00000 0.16592 0.16607 4.00916 R12 2.83771 -0.03322 0.00000 -0.01445 -0.01459 2.82312 R13 3.04971 -0.13298 0.00000 0.08090 0.08045 3.13016 R14 2.02166 -0.00236 0.00000 -0.00021 -0.00021 2.02146 R15 2.04170 0.00164 0.00000 0.00036 0.00036 2.04205 R16 2.96948 -0.02642 0.00000 0.00568 0.00567 2.97515 R17 2.83695 -0.03367 0.00000 -0.01443 -0.01456 2.82238 R18 2.04196 0.00189 0.00000 0.00036 0.00036 2.04232 R19 2.96926 -0.02641 0.00000 0.00564 0.00561 2.97487 R20 2.02161 -0.00242 0.00000 -0.00022 -0.00022 2.02140 R21 2.04586 -0.00299 0.00000 -0.00040 -0.00040 2.04546 R22 2.04426 0.00041 0.00000 0.00006 0.00006 2.04432 R23 3.10776 -0.05405 0.00000 0.02358 0.02352 3.13128 R24 2.04586 -0.00302 0.00000 -0.00042 -0.00042 2.04544 R25 2.04416 0.00029 0.00000 0.00005 0.00005 2.04420 A1 1.95891 -0.03871 0.00000 0.00137 0.00050 1.95941 A2 2.04021 0.04371 0.00000 -0.01450 -0.01440 2.02581 A3 2.25123 -0.00020 0.00000 0.00411 0.00428 2.25551 A4 1.76819 0.03289 0.00000 -0.03138 -0.03193 1.73626 A5 1.95806 -0.03933 0.00000 0.00124 0.00037 1.95843 A6 2.04072 0.04390 0.00000 -0.01446 -0.01436 2.02636 A7 2.25215 0.00031 0.00000 0.00421 0.00438 2.25652 A8 1.73370 0.02791 0.00000 -0.01374 -0.01402 1.71968 A9 2.31045 -0.02635 0.00000 0.07600 0.07644 2.38690 A10 1.80696 -0.00517 0.00000 -0.01450 -0.01477 1.79219 A11 1.90095 0.00284 0.00000 -0.03290 -0.03316 1.86779 A12 1.84119 -0.00826 0.00000 -0.00822 -0.00811 1.83308 A13 1.82750 0.00981 0.00000 -0.01951 -0.02040 1.80710 A14 1.73274 0.02685 0.00000 -0.01389 -0.01416 1.71858 A15 2.31119 -0.02592 0.00000 0.07594 0.07640 2.38759 A16 1.81808 -0.00408 0.00000 -0.01367 -0.01409 1.80398 A17 1.90000 0.00241 0.00000 -0.03361 -0.03390 1.86610 A18 1.79989 -0.00437 0.00000 -0.01433 -0.01425 1.78564 A19 1.84433 0.00844 0.00000 -0.01829 -0.01942 1.82490 A20 1.88885 0.01958 0.00000 -0.01203 -0.01243 1.87642 A21 2.11410 -0.00308 0.00000 -0.00257 -0.00240 2.11170 A22 2.27865 -0.01630 0.00000 0.01406 0.01425 2.29289 A23 1.78209 -0.00318 0.00000 -0.00648 -0.00611 1.77598 A24 1.82790 -0.00855 0.00000 -0.00836 -0.00839 1.81951 A25 1.75600 0.01871 0.00000 -0.02270 -0.02277 1.73322 A26 1.84633 0.02374 0.00000 -0.00890 -0.00931 1.83702 A27 2.28248 -0.02952 0.00000 0.04211 0.04207 2.32455 A28 1.91490 -0.00032 0.00000 -0.00684 -0.00721 1.90769 A29 1.79873 -0.00311 0.00000 -0.00432 -0.00405 1.79469 A30 1.78589 -0.00605 0.00000 -0.01544 -0.01549 1.77039 A31 1.77069 0.01802 0.00000 -0.02067 -0.02084 1.74985 A32 1.84507 0.02323 0.00000 -0.00894 -0.00933 1.83575 A33 2.28444 -0.02899 0.00000 0.04208 0.04207 2.32651 A34 1.91390 -0.00056 0.00000 -0.00702 -0.00742 1.90648 A35 1.88753 0.01875 0.00000 -0.01235 -0.01274 1.87479 A36 2.27941 -0.01583 0.00000 0.01420 0.01438 2.29379 A37 2.11462 -0.00271 0.00000 -0.00241 -0.00223 2.11239 A38 1.85808 0.00260 0.00000 -0.00597 -0.00580 1.85229 A39 1.86162 0.00233 0.00000 -0.00752 -0.00740 1.85421 A40 1.86331 0.00316 0.00000 -0.00361 -0.00401 1.85930 A41 1.89010 0.00250 0.00000 -0.00038 -0.00052 1.88958 A42 2.03260 -0.00518 0.00000 0.01372 0.01377 2.04636 A43 1.94849 -0.00442 0.00000 0.00144 0.00152 1.95001 A44 1.86348 0.00344 0.00000 -0.00366 -0.00408 1.85939 A45 1.85904 0.00289 0.00000 -0.00588 -0.00571 1.85333 A46 1.86044 0.00183 0.00000 -0.00756 -0.00743 1.85300 A47 2.03196 -0.00546 0.00000 0.01381 0.01387 2.04583 A48 1.94905 -0.00428 0.00000 0.00137 0.00144 1.95050 A49 1.89018 0.00255 0.00000 -0.00040 -0.00055 1.88963 D1 0.68585 -0.01328 0.00000 0.06692 0.06636 0.75221 D2 -2.70335 0.00383 0.00000 0.03448 0.03426 -2.66909 D3 -0.41797 0.01469 0.00000 -0.04378 -0.04359 -0.46157 D4 1.78766 0.02957 0.00000 -0.04890 -0.04942 1.73824 D5 -2.27107 0.01199 0.00000 -0.02096 -0.02110 -2.29217 D6 3.00867 -0.01169 0.00000 -0.00304 -0.00275 3.00591 D7 -1.06889 0.00319 0.00000 -0.00817 -0.00858 -1.07747 D8 1.15557 -0.01439 0.00000 0.01978 0.01974 1.17531 D9 -0.68666 0.01306 0.00000 -0.06702 -0.06646 -0.75313 D10 2.70030 -0.00457 0.00000 -0.03435 -0.03416 2.66614 D11 0.42055 -0.01352 0.00000 0.04415 0.04398 0.46453 D12 -1.78717 -0.03000 0.00000 0.04768 0.04803 -1.73913 D13 2.31494 -0.01495 0.00000 0.02751 0.02771 2.34266 D14 -3.00363 0.01332 0.00000 0.00315 0.00290 -3.00074 D15 1.07184 -0.00316 0.00000 0.00668 0.00695 1.07878 D16 -1.10924 0.01188 0.00000 -0.01349 -0.01337 -1.12261 D17 -0.00139 -0.00068 0.00000 -0.00018 -0.00018 -0.00157 D18 -2.46386 0.01027 0.00000 -0.06242 -0.06230 -2.52616 D19 1.86653 0.00185 0.00000 -0.02215 -0.02224 1.84429 D20 2.46152 -0.01102 0.00000 0.06273 0.06261 2.52414 D21 -0.00095 -0.00008 0.00000 0.00049 0.00049 -0.00046 D22 -1.95375 -0.00850 0.00000 0.04076 0.04056 -1.91319 D23 -1.86809 -0.00253 0.00000 0.02210 0.02215 -1.84595 D24 1.95262 0.00842 0.00000 -0.04014 -0.03997 1.91264 D25 -0.00018 0.00000 0.00000 0.00012 0.00009 -0.00009 D26 -0.64448 -0.04341 0.00000 0.04092 0.04106 -0.60342 D27 1.27760 -0.02159 0.00000 0.02624 0.02621 1.30380 D28 -3.01875 -0.01776 0.00000 0.00774 0.00778 -3.01097 D29 1.16848 -0.01752 0.00000 0.01842 0.01852 1.18700 D30 3.09056 0.00429 0.00000 0.00373 0.00366 3.09422 D31 -1.20578 0.00813 0.00000 -0.01476 -0.01476 -1.22055 D32 -3.10984 -0.01361 0.00000 -0.03015 -0.02973 -3.13957 D33 -1.18776 0.00821 0.00000 -0.04483 -0.04458 -1.23234 D34 0.79908 0.01205 0.00000 -0.06333 -0.06301 0.73607 D35 0.62388 0.04373 0.00000 -0.04357 -0.04357 0.58031 D36 -1.28882 0.02173 0.00000 -0.02761 -0.02746 -1.31628 D37 3.01685 0.01838 0.00000 -0.00852 -0.00855 3.00830 D38 -1.17861 0.01750 0.00000 -0.02006 -0.02010 -1.19871 D39 -3.09131 -0.00450 0.00000 -0.00410 -0.00400 -3.09531 D40 1.21436 -0.00785 0.00000 0.01499 0.01491 1.22927 D41 3.11111 0.01342 0.00000 0.03003 0.02954 3.14065 D42 1.19841 -0.00859 0.00000 0.04598 0.04565 1.24406 D43 -0.77911 -0.01194 0.00000 0.06507 0.06456 -0.71455 D44 -1.20211 -0.00254 0.00000 -0.01595 -0.01557 -1.21768 D45 -3.11016 0.00021 0.00000 -0.00151 -0.00127 -3.11143 D46 0.81728 0.00237 0.00000 -0.02876 -0.02864 0.78864 D47 1.99399 -0.00556 0.00000 -0.00705 -0.00688 1.98711 D48 0.08594 -0.00280 0.00000 0.00739 0.00742 0.09336 D49 -2.26980 -0.00065 0.00000 -0.01987 -0.01995 -2.28976 D50 -0.00150 -0.00015 0.00000 0.00041 0.00040 -0.00109 D51 -3.08110 -0.00429 0.00000 0.01124 0.01117 -3.06993 D52 3.07867 0.00399 0.00000 -0.01046 -0.01038 3.06829 D53 -0.00093 -0.00014 0.00000 0.00037 0.00038 -0.00054 D54 -0.96100 0.00240 0.00000 0.00755 0.00734 -0.95366 D55 -2.97641 -0.00278 0.00000 0.01433 0.01406 -2.96235 D56 1.22141 -0.00046 0.00000 0.01839 0.01810 1.23951 D57 -2.99113 0.00609 0.00000 0.01423 0.01443 -2.97670 D58 1.27665 0.00091 0.00000 0.02102 0.02115 1.29780 D59 -0.80872 0.00323 0.00000 0.02508 0.02520 -0.78352 D60 0.95879 0.00120 0.00000 -0.01421 -0.01413 0.94466 D61 -1.05662 -0.00398 0.00000 -0.00743 -0.00742 -1.06403 D62 3.14120 -0.00166 0.00000 -0.00337 -0.00337 3.13783 D63 1.24595 0.00055 0.00000 0.02245 0.02215 1.26810 D64 -1.95064 0.00356 0.00000 0.01359 0.01349 -1.93715 D65 3.11398 0.00046 0.00000 0.00111 0.00088 3.11487 D66 -0.08261 0.00347 0.00000 -0.00775 -0.00777 -0.09038 D67 -0.81470 -0.00218 0.00000 0.02789 0.02773 -0.78697 D68 2.27190 0.00083 0.00000 0.01904 0.01908 2.29098 D69 -1.26512 0.00194 0.00000 -0.02508 -0.02485 -1.28997 D70 0.91718 -0.00093 0.00000 -0.01412 -0.01396 0.90322 D71 2.93257 0.00421 0.00000 -0.02090 -0.02068 2.91189 D72 0.80680 -0.00338 0.00000 -0.02457 -0.02465 0.78214 D73 2.98910 -0.00625 0.00000 -0.01361 -0.01376 2.97534 D74 -1.27870 -0.00111 0.00000 -0.02039 -0.02048 -1.29918 D75 3.13877 0.00093 0.00000 0.00344 0.00344 -3.14097 D76 -0.96211 -0.00194 0.00000 0.01441 0.01433 -0.94778 D77 1.05328 0.00320 0.00000 0.00762 0.00761 1.06089 D78 0.00122 0.00036 0.00000 -0.00010 -0.00010 0.00113 D79 -2.07166 -0.00247 0.00000 0.00158 0.00166 -2.07000 D80 2.02844 0.00232 0.00000 -0.01061 -0.01064 2.01779 D81 2.07317 0.00281 0.00000 -0.00190 -0.00199 2.07118 D82 0.00028 -0.00003 0.00000 -0.00023 -0.00023 0.00005 D83 -2.18281 0.00476 0.00000 -0.01241 -0.01253 -2.19534 D84 -2.02701 -0.00195 0.00000 0.01030 0.01033 -2.01668 D85 2.18329 -0.00478 0.00000 0.01197 0.01209 2.19538 D86 0.00020 0.00000 0.00000 -0.00021 -0.00022 -0.00001 Item Value Threshold Converged? Maximum Force 0.132981 0.000450 NO RMS Force 0.021544 0.000300 NO Maximum Displacement 0.073009 0.001800 NO RMS Displacement 0.026889 0.001200 NO Predicted change in Energy= 6.375840D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.704151 1.020025 -0.190849 2 8 0 -2.547314 0.026412 -0.233844 3 6 0 -1.707407 -0.969862 -0.193172 4 6 0 -0.512291 -0.746888 -1.092029 5 6 0 -0.508347 0.796049 -1.089021 6 1 0 -0.198926 -1.061362 -2.074791 7 1 0 -0.192785 1.110977 -2.070838 8 8 0 -2.120417 -1.985501 0.276020 9 8 0 -2.115471 2.036536 0.277949 10 6 0 0.662636 -0.862700 1.510731 11 6 0 1.137716 -1.311302 0.167273 12 6 0 1.140409 1.241677 0.169558 13 6 0 0.663353 0.793707 1.512095 14 1 0 0.449832 -1.570277 2.284246 15 1 0 1.093455 -2.390625 0.195881 16 1 0 1.100529 2.321241 0.200773 17 1 0 0.450915 1.500893 2.286023 18 6 0 2.329588 -0.863679 -0.758875 19 1 0 2.174522 -1.358771 -1.708849 20 1 0 3.228501 -1.264869 -0.310204 21 6 0 2.330565 0.793321 -0.758190 22 1 0 2.175993 1.288862 -1.707998 23 1 0 3.229719 1.193548 -0.309288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.303856 0.000000 3 C 1.989891 1.303711 0.000000 4 C 2.314009 2.340042 1.511940 0.000000 5 C 1.512226 2.341166 2.314894 1.542945 0.000000 6 H 3.185453 3.176046 2.413375 1.078384 2.125431 7 H 2.413888 3.177205 3.185843 2.124102 1.078296 8 O 3.069924 2.118962 1.192578 2.447813 3.492725 9 O 1.192581 2.118730 3.070325 3.492059 2.447501 10 C 3.470116 3.760032 2.920936 2.858011 3.298690 11 C 3.693176 3.940790 2.888118 2.151030 2.954442 12 C 2.875856 3.903704 3.623883 2.877049 2.121556 13 C 2.925117 3.734358 3.411540 3.246080 2.852839 14 H 4.180359 4.227656 3.339427 3.605951 4.230430 15 H 4.428170 4.391120 3.164610 2.634199 3.790994 16 H 3.116530 4.331500 4.344083 3.699451 2.564812 17 H 3.318198 4.184878 4.112103 4.170315 3.578814 18 C 4.487990 4.985188 4.077821 2.863723 3.304175 19 H 4.796572 5.137131 4.185439 2.823798 3.496459 20 H 5.437467 5.918892 4.946101 3.856564 4.337969 21 C 4.080711 4.965561 4.442215 3.250465 2.858125 22 H 4.174870 5.106520 4.741026 3.427910 2.798514 23 H 4.938341 5.894235 5.391570 4.287261 3.839156 6 7 8 9 10 6 H 0.000000 7 H 2.172350 0.000000 8 O 3.173716 4.337243 0.000000 9 O 4.336531 3.173354 4.022041 0.000000 10 C 3.692928 4.177891 3.245085 4.200380 0.000000 11 C 2.622200 3.556235 3.328934 4.669422 1.493930 12 C 3.483519 2.610338 4.589008 3.353253 2.540750 13 C 4.129232 3.697437 4.123257 3.284753 1.656407 14 H 4.436337 5.154496 3.288094 4.859538 1.069709 15 H 2.931406 4.365048 3.240296 5.468427 2.061308 16 H 4.278876 2.880558 5.378493 3.229500 3.470622 17 H 5.099426 4.421382 4.775647 3.302365 2.496492 18 C 2.857289 3.461630 4.704470 5.407847 2.815997 19 H 2.419840 3.440179 4.772735 5.820612 3.591321 20 H 3.860368 4.522132 5.428986 6.308981 3.171941 21 C 3.401707 2.862035 5.348148 4.731427 3.266863 22 H 3.361299 2.403000 5.754730 4.787449 4.156884 23 H 4.467351 3.850118 6.250831 5.443026 3.759060 11 12 13 14 15 11 C 0.000000 12 C 2.552982 0.000000 13 C 2.542564 1.493542 0.000000 14 H 2.240944 3.585511 2.496042 0.000000 15 H 1.080608 3.632700 3.472372 2.334199 0.000000 16 H 3.632888 1.080752 2.060110 4.461858 4.711874 17 H 3.587373 2.240986 1.069676 3.071171 4.463794 18 C 1.574380 2.590108 3.268114 3.646004 2.184295 19 H 2.144074 3.370480 4.158278 4.354779 2.421038 20 H 2.145116 3.297434 3.760119 3.813849 2.466145 21 C 2.590137 1.574233 2.816699 4.287210 3.546577 22 H 3.369794 2.144733 3.591972 5.205028 4.281970 23 H 3.298159 2.144020 3.172309 4.700310 4.202988 16 17 18 19 20 16 H 0.000000 17 H 2.333075 0.000000 18 C 3.546157 4.288592 0.000000 19 H 4.282827 5.206487 1.082411 0.000000 20 H 4.201137 4.701576 1.081805 1.753824 0.000000 21 C 2.183378 3.647050 1.657001 2.357881 2.289788 22 H 2.421949 4.355807 2.357512 2.647634 3.095665 23 H 2.462784 3.814688 2.290097 3.096214 2.458417 21 22 23 21 C 0.000000 22 H 1.082400 0.000000 23 H 1.081745 1.753800 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539639 -0.978056 -0.184450 2 8 0 2.349222 0.040096 -0.273785 3 6 0 1.481044 1.010770 -0.212795 4 6 0 0.259066 0.738686 -1.060558 5 6 0 0.303129 -0.803454 -1.037318 6 1 0 -0.102239 1.029443 -2.034125 7 1 0 -0.040800 -1.141796 -2.001663 8 8 0 1.880432 2.045105 0.226388 9 8 0 2.000391 -1.974777 0.280850 10 6 0 -0.815827 0.855633 1.585033 11 6 0 -1.356965 1.270378 0.255755 12 6 0 -1.280333 -1.281204 0.291367 13 6 0 -0.765083 -0.799838 1.607980 14 1 0 -0.594889 1.580304 2.340225 15 1 0 -1.345132 2.350846 0.268538 16 1 0 -1.205774 -2.358497 0.335021 17 1 0 -0.500589 -1.489134 2.382008 18 6 0 -2.569803 0.773484 -0.616480 19 1 0 -2.467582 1.259508 -1.578220 20 1 0 -3.462430 1.153416 -0.137763 21 6 0 -2.519327 -0.882598 -0.594195 22 1 0 -2.386849 -1.386658 -1.542858 23 1 0 -3.387314 -1.303632 -0.104807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2919554 0.7862409 0.6477740 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 807.0227730723 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.73D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001604 0.003825 -0.001244 Ang= 0.50 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.384106756 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0036 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 -0.012872468 0.174697584 -0.058037473 2 8 -0.021547161 0.000196094 0.014739894 3 6 -0.013690151 -0.174745249 -0.059159610 4 6 0.056600582 0.076035189 0.050841219 5 6 0.060021437 -0.085128803 0.054816797 6 1 -0.018408514 -0.031218247 0.011672317 7 1 -0.017206974 0.031410093 0.012185412 8 8 0.022921050 -0.022938326 0.017923998 9 8 0.023199552 0.023086319 0.017948883 10 6 0.044290737 0.160290502 -0.052470728 11 6 -0.053628679 -0.023426454 0.007327265 12 6 -0.054534622 0.032258667 0.006232967 13 6 0.043231027 -0.160298101 -0.052219620 14 1 -0.009730467 0.006632487 0.000121120 15 1 -0.002430203 -0.002187939 -0.012001760 16 1 -0.000074746 0.002456849 -0.010230648 17 1 -0.009415666 -0.006664838 0.000162299 18 6 -0.023612864 0.041986534 0.027756832 19 1 0.002183735 0.009845186 -0.001904813 20 1 0.003354777 0.005999209 -0.000668143 21 6 -0.024123705 -0.042373286 0.027380758 22 1 0.002289776 -0.009834304 -0.001871928 23 1 0.003183547 -0.006079166 -0.000545040 ------------------------------------------------------------------- Cartesian Forces: Max 0.174745249 RMS 0.050407267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.127331773 RMS 0.022977865 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 --- -0.02221 0.00336 0.00357 0.00585 0.00611 Eigenvalues --- 0.01143 0.01260 0.01817 0.02255 0.02813 Eigenvalues --- 0.02864 0.03127 0.03576 0.03653 0.03883 Eigenvalues --- 0.04472 0.04803 0.05225 0.05347 0.05823 Eigenvalues --- 0.06599 0.06823 0.07204 0.07292 0.07600 Eigenvalues --- 0.07660 0.09624 0.09665 0.10759 0.11157 Eigenvalues --- 0.11607 0.12672 0.13416 0.13824 0.15827 Eigenvalues --- 0.15918 0.16535 0.19514 0.20625 0.22846 Eigenvalues --- 0.23750 0.23767 0.24573 0.25291 0.26155 Eigenvalues --- 0.27855 0.28264 0.29277 0.30577 0.35505 Eigenvalues --- 0.35509 0.35760 0.35777 0.35803 0.35804 Eigenvalues --- 0.36023 0.36024 0.37105 0.37107 0.52774 Eigenvalues --- 0.55321 1.10234 1.103491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 D14 D16 D6 1 0.33788 0.31667 0.23697 0.22725 -0.22617 D68 D49 D8 D10 D2 1 0.22564 -0.22252 -0.21268 -0.18816 0.18080 QST in optimization variable space. Eigenvectors 1 and 30 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.14000 -0.14000 -0.25780 0.11157 2 R2 -0.01805 0.01805 -0.00006 0.00336 3 R3 0.01086 -0.01086 0.00005 0.00357 4 R4 0.13934 -0.13934 -0.00123 0.00585 5 R5 -0.01883 0.01883 -0.00059 0.00611 6 R6 0.01082 -0.01082 0.00001 0.01143 7 R7 0.02522 -0.02522 -0.00005 0.01260 8 R8 -0.01161 0.01161 -0.00457 0.01817 9 R9 -0.33296 0.33296 -0.00464 0.02255 10 R10 -0.01184 0.01184 -0.00045 0.02813 11 R11 -0.32683 0.32683 -0.00070 0.02864 12 R12 -0.06854 0.06854 0.00194 0.03127 13 R13 -0.43201 0.43201 -0.00629 0.03576 14 R14 -0.00430 0.00430 -0.00167 0.03653 15 R15 0.00290 -0.00290 -0.00044 0.03883 16 R16 -0.06817 0.06817 -0.00509 0.04472 17 R17 -0.07008 0.07008 -0.00004 0.04803 18 R18 0.00339 -0.00339 -0.00042 0.05225 19 R19 -0.06860 0.06860 -0.00149 0.05347 20 R20 -0.00440 0.00440 0.00030 0.05823 21 R21 -0.00556 0.00556 0.00027 0.06599 22 R22 0.00076 -0.00076 0.00014 0.06823 23 R23 -0.15816 0.15816 -0.00801 0.07204 24 R24 -0.00559 0.00559 -0.00050 0.07292 25 R25 0.00053 -0.00053 0.00019 0.07600 26 A1 -0.11170 0.11170 -0.00299 0.07660 27 A2 0.14405 -0.14405 -0.00026 0.09624 28 A3 0.01160 -0.01160 0.00850 0.09665 29 A4 0.15900 -0.15900 0.00634 0.10759 30 A5 -0.11330 0.11330 0.00168 -0.02221 31 A6 0.14484 -0.14484 0.02381 0.11607 32 A7 0.01324 -0.01324 0.00094 0.12672 33 A8 0.08000 -0.08000 -0.01917 0.13416 34 A9 -0.13039 0.13039 -0.00193 0.13824 35 A10 0.00743 -0.00743 0.01099 0.15827 36 A11 0.05319 -0.05319 0.00002 0.15918 37 A12 -0.00644 0.00644 -0.02823 0.16535 38 A13 0.01525 -0.01525 0.00028 0.19514 39 A14 0.07801 -0.07801 -0.00306 0.20625 40 A15 -0.12908 0.12908 -0.01511 0.22846 41 A16 0.01083 -0.01083 -0.00372 0.23750 42 A17 0.05008 -0.05008 -0.00001 0.23767 43 A18 0.01196 -0.01196 0.00011 0.24573 44 A19 0.01178 -0.01178 -0.00190 0.25291 45 A20 0.06908 -0.06908 -0.00409 0.26155 46 A21 -0.00396 0.00396 -0.00002 0.27855 47 A22 -0.06175 0.06175 -0.00003 0.28264 48 A23 -0.00970 0.00970 -0.01242 0.29277 49 A24 -0.02824 0.02824 -0.00026 0.30577 50 A25 0.03842 -0.03842 -0.00113 0.35505 51 A26 0.07714 -0.07714 -0.00001 0.35509 52 A27 -0.10068 0.10068 -0.00236 0.35760 53 A28 0.02138 -0.02138 -0.00017 0.35777 54 A29 -0.01101 0.01101 0.00001 0.35803 55 A30 -0.01259 0.01259 0.00002 0.35804 56 A31 0.03434 -0.03434 0.00070 0.36023 57 A32 0.07491 -0.07491 -0.00002 0.36024 58 A33 -0.09733 0.09733 -0.00083 0.37105 59 A34 0.01920 -0.01920 -0.00014 0.37107 60 A35 0.06625 -0.06625 0.04231 0.52774 61 A36 -0.06015 0.06015 0.00017 0.55321 62 A37 -0.00274 0.00274 0.01069 1.10234 63 A38 0.01517 -0.01517 0.00031 1.10349 64 A39 0.01499 -0.01499 0.000001000.00000 65 A40 0.01529 -0.01529 0.000001000.00000 66 A41 0.01348 -0.01348 0.000001000.00000 67 A42 -0.03926 0.03926 0.000001000.00000 68 A43 -0.01298 0.01298 0.000001000.00000 69 A44 0.01552 -0.01552 0.000001000.00000 70 A45 0.01696 -0.01696 0.000001000.00000 71 A46 0.01285 -0.01285 0.000001000.00000 72 A47 -0.04059 0.04059 0.000001000.00000 73 A48 -0.01174 0.01174 0.000001000.00000 74 A49 0.01359 -0.01359 0.000001000.00000 75 D1 -0.09618 0.09618 0.000001000.00000 76 D2 0.04481 -0.04481 0.000001000.00000 77 D3 0.09428 -0.09428 0.000001000.00000 78 D4 0.16920 -0.16920 0.000001000.00000 79 D5 0.05711 -0.05711 0.000001000.00000 80 D6 -0.09221 0.09221 0.000001000.00000 81 D7 -0.01728 0.01728 0.000001000.00000 82 D8 -0.12938 0.12938 0.000001000.00000 83 D9 0.09469 -0.09469 0.000001000.00000 84 D10 -0.05017 0.05017 0.000001000.00000 85 D11 -0.08941 0.08941 0.000001000.00000 86 D12 -0.17087 0.17087 0.000001000.00000 87 D13 -0.07177 0.07177 0.000001000.00000 88 D14 0.10126 -0.10126 0.000001000.00000 89 D15 0.01979 -0.01979 0.000001000.00000 90 D16 0.11889 -0.11889 0.000001000.00000 91 D17 -0.00276 0.00276 0.000001000.00000 92 D18 0.06688 -0.06688 0.000001000.00000 93 D19 0.03212 -0.03212 0.000001000.00000 94 D20 -0.07012 0.07012 0.000001000.00000 95 D21 -0.00048 0.00048 0.000001000.00000 96 D22 -0.03524 0.03524 0.000001000.00000 97 D23 -0.03483 0.03483 0.000001000.00000 98 D24 0.03482 -0.03482 0.000001000.00000 99 D25 0.00005 -0.00005 0.000001000.00000 100 D26 -0.15678 0.15678 0.000001000.00000 101 D27 -0.08574 0.08574 0.000001000.00000 102 D28 -0.05766 0.05766 0.000001000.00000 103 D29 -0.07020 0.07020 0.000001000.00000 104 D30 0.00085 -0.00085 0.000001000.00000 105 D31 0.02892 -0.02892 0.000001000.00000 106 D32 -0.00819 0.00819 0.000001000.00000 107 D33 0.06285 -0.06285 0.000001000.00000 108 D34 0.09093 -0.09093 0.000001000.00000 109 D35 0.16018 -0.16018 0.000001000.00000 110 D36 0.08742 -0.08742 0.000001000.00000 111 D37 0.06058 -0.06058 0.000001000.00000 112 D38 0.07080 -0.07080 0.000001000.00000 113 D39 -0.00196 0.00196 0.000001000.00000 114 D40 -0.02880 0.02880 0.000001000.00000 115 D41 0.00807 -0.00807 0.000001000.00000 116 D42 -0.06469 0.06469 0.000001000.00000 117 D43 -0.09153 0.09153 0.000001000.00000 118 D44 0.01657 -0.01657 0.000001000.00000 119 D45 0.02662 -0.02662 0.000001000.00000 120 D46 -0.00291 0.00291 0.000001000.00000 121 D47 -0.02999 0.02999 0.000001000.00000 122 D48 -0.01994 0.01994 0.000001000.00000 123 D49 -0.04947 0.04947 0.000001000.00000 124 D50 -0.00171 0.00171 0.000001000.00000 125 D51 -0.05816 0.05816 0.000001000.00000 126 D52 0.05527 -0.05527 0.000001000.00000 127 D53 -0.00118 0.00118 0.000001000.00000 128 D54 0.01295 -0.01295 0.000001000.00000 129 D55 -0.01613 0.01613 0.000001000.00000 130 D56 -0.01630 0.01630 0.000001000.00000 131 D57 0.04872 -0.04872 0.000001000.00000 132 D58 0.01964 -0.01964 0.000001000.00000 133 D59 0.01947 -0.01947 0.000001000.00000 134 D60 0.00451 -0.00451 0.000001000.00000 135 D61 -0.02458 0.02458 0.000001000.00000 136 D62 -0.02475 0.02475 0.000001000.00000 137 D63 -0.02675 0.02675 0.000001000.00000 138 D64 0.01934 -0.01934 0.000001000.00000 139 D65 -0.02071 0.02071 0.000001000.00000 140 D66 0.02537 -0.02537 0.000001000.00000 141 D67 0.00578 -0.00578 0.000001000.00000 142 D68 0.05187 -0.05187 0.000001000.00000 143 D69 0.02474 -0.02474 0.000001000.00000 144 D70 -0.00493 0.00493 0.000001000.00000 145 D71 0.02412 -0.02412 0.000001000.00000 146 D72 -0.02240 0.02240 0.000001000.00000 147 D73 -0.05208 0.05208 0.000001000.00000 148 D74 -0.02303 0.02303 0.000001000.00000 149 D75 0.01876 -0.01876 0.000001000.00000 150 D76 -0.01091 0.01091 0.000001000.00000 151 D77 0.01814 -0.01814 0.000001000.00000 152 D78 0.00234 -0.00234 0.000001000.00000 153 D79 -0.00590 0.00590 0.000001000.00000 154 D80 0.02067 -0.02067 0.000001000.00000 155 D81 0.00897 -0.00897 0.000001000.00000 156 D82 0.00073 -0.00073 0.000001000.00000 157 D83 0.02730 -0.02730 0.000001000.00000 158 D84 -0.01775 0.01775 0.000001000.00000 159 D85 -0.02600 0.02600 0.000001000.00000 160 D86 0.00057 -0.00057 0.000001000.00000 RFO step: Lambda0=3.195455205D-01 Lambda=-1.96317616D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.224 Iteration 1 RMS(Cart)= 0.02742994 RMS(Int)= 0.00032468 Iteration 2 RMS(Cart)= 0.00032846 RMS(Int)= 0.00011984 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46393 0.09557 0.00000 -0.01885 -0.01886 2.44507 R2 2.85769 -0.00676 0.00000 0.00067 0.00067 2.85836 R3 2.25365 0.01873 0.00000 -0.00025 -0.00025 2.25340 R4 2.46366 0.09502 0.00000 -0.01876 -0.01878 2.44488 R5 2.85715 -0.00709 0.00000 0.00073 0.00073 2.85788 R6 2.25365 0.01865 0.00000 -0.00025 -0.00025 2.25340 R7 2.91574 0.02391 0.00000 -0.00824 -0.00796 2.90779 R8 2.03785 -0.00688 0.00000 0.00069 0.00069 2.03854 R9 4.06486 -0.05165 0.00000 0.17564 0.17569 4.24055 R10 2.03768 -0.00696 0.00000 0.00078 0.00078 2.03846 R11 4.00916 -0.05069 0.00000 0.16872 0.16879 4.17795 R12 2.82312 -0.04578 0.00000 -0.01423 -0.01429 2.80882 R13 3.13016 -0.12733 0.00000 0.11641 0.11619 3.24635 R14 2.02146 -0.00236 0.00000 0.00055 0.00055 2.02201 R15 2.04205 0.00197 0.00000 0.00010 0.00010 2.04215 R16 2.97515 -0.02900 0.00000 0.01038 0.01037 2.98552 R17 2.82238 -0.04610 0.00000 -0.01380 -0.01386 2.80853 R18 2.04232 0.00216 0.00000 -0.00005 -0.00005 2.04228 R19 2.97487 -0.02885 0.00000 0.01049 0.01047 2.98534 R20 2.02140 -0.00242 0.00000 0.00056 0.00056 2.02196 R21 2.04546 -0.00314 0.00000 0.00048 0.00048 2.04594 R22 2.04432 0.00029 0.00000 -0.00024 -0.00024 2.04407 R23 3.13128 -0.05901 0.00000 0.03107 0.03102 3.16229 R24 2.04544 -0.00319 0.00000 0.00046 0.00046 2.04590 R25 2.04420 0.00017 0.00000 -0.00020 -0.00020 2.04400 A1 1.95941 -0.04295 0.00000 0.01231 0.01217 1.97158 A2 2.02581 0.05009 0.00000 -0.01802 -0.01803 2.00778 A3 2.25551 -0.00095 0.00000 0.00111 0.00115 2.25666 A4 1.73626 0.03473 0.00000 -0.02585 -0.02573 1.71053 A5 1.95843 -0.04358 0.00000 0.01257 0.01242 1.97085 A6 2.02636 0.05026 0.00000 -0.01821 -0.01822 2.00814 A7 2.25652 -0.00041 0.00000 0.00089 0.00092 2.25745 A8 1.71968 0.03217 0.00000 -0.01114 -0.01114 1.70854 A9 2.38690 -0.02963 0.00000 0.05434 0.05451 2.44141 A10 1.79219 -0.00565 0.00000 -0.01074 -0.01089 1.78130 A11 1.86779 0.00192 0.00000 -0.02245 -0.02257 1.84522 A12 1.83308 -0.00840 0.00000 -0.00278 -0.00273 1.83036 A13 1.80710 0.01106 0.00000 -0.01675 -0.01710 1.79000 A14 1.71858 0.03113 0.00000 -0.01074 -0.01075 1.70783 A15 2.38759 -0.02926 0.00000 0.05405 0.05424 2.44183 A16 1.80398 -0.00405 0.00000 -0.01054 -0.01079 1.79319 A17 1.86610 0.00153 0.00000 -0.02255 -0.02271 1.84339 A18 1.78564 -0.00439 0.00000 -0.00860 -0.00858 1.77706 A19 1.82490 0.00972 0.00000 -0.01576 -0.01623 1.80867 A20 1.87642 0.01991 0.00000 -0.01471 -0.01495 1.86147 A21 2.11170 -0.00247 0.00000 -0.00026 -0.00016 2.11154 A22 2.29289 -0.01719 0.00000 0.01445 0.01456 2.30745 A23 1.77598 -0.00445 0.00000 -0.00312 -0.00286 1.77312 A24 1.81951 -0.00874 0.00000 0.00003 -0.00001 1.81950 A25 1.73322 0.01914 0.00000 -0.02130 -0.02127 1.71195 A26 1.83702 0.02532 0.00000 -0.01219 -0.01236 1.82466 A27 2.32455 -0.03005 0.00000 0.03538 0.03535 2.35990 A28 1.90769 -0.00055 0.00000 -0.00596 -0.00612 1.90157 A29 1.79469 -0.00416 0.00000 -0.00135 -0.00118 1.79350 A30 1.77039 -0.00637 0.00000 -0.00684 -0.00689 1.76350 A31 1.74985 0.01861 0.00000 -0.01946 -0.01950 1.73035 A32 1.83575 0.02476 0.00000 -0.01184 -0.01200 1.82374 A33 2.32651 -0.02957 0.00000 0.03470 0.03468 2.36119 A34 1.90648 -0.00070 0.00000 -0.00560 -0.00580 1.90068 A35 1.87479 0.01889 0.00000 -0.01475 -0.01498 1.85981 A36 2.29379 -0.01663 0.00000 0.01443 0.01454 2.30833 A37 2.11239 -0.00199 0.00000 -0.00017 -0.00007 2.11233 A38 1.85229 0.00308 0.00000 -0.00296 -0.00290 1.84939 A39 1.85421 0.00182 0.00000 -0.00788 -0.00781 1.84640 A40 1.85930 0.00420 0.00000 -0.00144 -0.00164 1.85766 A41 1.88958 0.00304 0.00000 -0.00138 -0.00145 1.88813 A42 2.04636 -0.00615 0.00000 0.01092 0.01097 2.05734 A43 1.95001 -0.00479 0.00000 0.00063 0.00064 1.95065 A44 1.85939 0.00458 0.00000 -0.00149 -0.00170 1.85769 A45 1.85333 0.00332 0.00000 -0.00318 -0.00310 1.85023 A46 1.85300 0.00128 0.00000 -0.00764 -0.00759 1.84541 A47 2.04583 -0.00646 0.00000 0.01117 0.01122 2.05705 A48 1.95050 -0.00467 0.00000 0.00045 0.00047 1.95097 A49 1.88963 0.00311 0.00000 -0.00141 -0.00149 1.88814 D1 0.75221 -0.01532 0.00000 0.02358 0.02339 0.77560 D2 -2.66909 0.00370 0.00000 0.00928 0.00915 -2.65994 D3 -0.46157 0.01662 0.00000 -0.01950 -0.01946 -0.48103 D4 1.73824 0.03562 0.00000 -0.02238 -0.02263 1.71561 D5 -2.29217 0.01323 0.00000 -0.00511 -0.00526 -2.29743 D6 3.00591 -0.01430 0.00000 0.00060 0.00072 3.00664 D7 -1.07747 0.00469 0.00000 -0.00228 -0.00244 -1.07991 D8 1.17531 -0.01769 0.00000 0.01499 0.01492 1.19024 D9 -0.75313 0.01507 0.00000 -0.02357 -0.02339 -0.77651 D10 2.66614 -0.00447 0.00000 -0.00862 -0.00850 2.65763 D11 0.46453 -0.01533 0.00000 0.01924 0.01921 0.48374 D12 -1.73913 -0.03603 0.00000 0.02195 0.02213 -1.71700 D13 2.34266 -0.01631 0.00000 0.01070 0.01089 2.35355 D14 -3.00074 0.01605 0.00000 -0.00159 -0.00171 -3.00244 D15 1.07878 -0.00465 0.00000 0.00112 0.00122 1.08000 D16 -1.12261 0.01506 0.00000 -0.01013 -0.01002 -1.13263 D17 -0.00157 -0.00075 0.00000 0.00018 0.00017 -0.00139 D18 -2.52616 0.01188 0.00000 -0.04403 -0.04403 -2.57019 D19 1.84429 0.00243 0.00000 -0.01560 -0.01566 1.82862 D20 2.52414 -0.01272 0.00000 0.04453 0.04453 2.56867 D21 -0.00046 -0.00009 0.00000 0.00032 0.00033 -0.00013 D22 -1.91319 -0.00954 0.00000 0.02875 0.02869 -1.88450 D23 -1.84595 -0.00314 0.00000 0.01579 0.01583 -1.83011 D24 1.91264 0.00949 0.00000 -0.02841 -0.02837 1.88428 D25 -0.00009 0.00004 0.00000 0.00001 -0.00001 -0.00010 D26 -0.60342 -0.04773 0.00000 0.03444 0.03447 -0.56895 D27 1.30380 -0.02469 0.00000 0.02026 0.02020 1.32400 D28 -3.01097 -0.02118 0.00000 0.00655 0.00648 -3.00448 D29 1.18700 -0.01742 0.00000 0.01816 0.01826 1.20526 D30 3.09422 0.00563 0.00000 0.00397 0.00399 3.09821 D31 -1.22055 0.00914 0.00000 -0.00973 -0.00973 -1.23027 D32 -3.13957 -0.01412 0.00000 -0.01403 -0.01381 3.12981 D33 -1.23234 0.00893 0.00000 -0.02822 -0.02808 -1.26043 D34 0.73607 0.01244 0.00000 -0.04192 -0.04180 0.69427 D35 0.58031 0.04803 0.00000 -0.03585 -0.03579 0.54452 D36 -1.31628 0.02481 0.00000 -0.02072 -0.02058 -1.33687 D37 3.00830 0.02188 0.00000 -0.00721 -0.00715 3.00115 D38 -1.19871 0.01729 0.00000 -0.01906 -0.01913 -1.21785 D39 -3.09531 -0.00592 0.00000 -0.00394 -0.00392 -3.09923 D40 1.22927 -0.00885 0.00000 0.00958 0.00952 1.23879 D41 3.14065 0.01396 0.00000 0.01386 0.01360 -3.12893 D42 1.24406 -0.00926 0.00000 0.02898 0.02881 1.27287 D43 -0.71455 -0.01219 0.00000 0.04250 0.04225 -0.67230 D44 -1.21768 -0.00328 0.00000 -0.00981 -0.00960 -1.22728 D45 -3.11143 -0.00009 0.00000 -0.00495 -0.00480 -3.11623 D46 0.78864 0.00084 0.00000 -0.02224 -0.02210 0.76654 D47 1.98711 -0.00629 0.00000 -0.00283 -0.00277 1.98434 D48 0.09336 -0.00311 0.00000 0.00203 0.00203 0.09539 D49 -2.28976 -0.00218 0.00000 -0.01527 -0.01528 -2.30503 D50 -0.00109 -0.00006 0.00000 0.00092 0.00091 -0.00018 D51 -3.06993 -0.00458 0.00000 0.00924 0.00920 -3.06074 D52 3.06829 0.00438 0.00000 -0.00799 -0.00795 3.06034 D53 -0.00054 -0.00014 0.00000 0.00033 0.00033 -0.00021 D54 -0.95366 0.00267 0.00000 0.00105 0.00091 -0.95275 D55 -2.96235 -0.00302 0.00000 0.00756 0.00738 -2.95497 D56 1.23951 -0.00049 0.00000 0.01151 0.01135 1.25086 D57 -2.97670 0.00709 0.00000 0.00711 0.00726 -2.96944 D58 1.29780 0.00140 0.00000 0.01361 0.01373 1.31153 D59 -0.78352 0.00393 0.00000 0.01757 0.01770 -0.76582 D60 0.94466 0.00104 0.00000 -0.00972 -0.00966 0.93499 D61 -1.06403 -0.00465 0.00000 -0.00321 -0.00319 -1.06722 D62 3.13783 -0.00212 0.00000 0.00075 0.00078 3.13861 D63 1.26810 0.00122 0.00000 0.01448 0.01431 1.28241 D64 -1.93715 0.00432 0.00000 0.00802 0.00799 -1.92916 D65 3.11487 0.00065 0.00000 0.00289 0.00276 3.11763 D66 -0.09038 0.00374 0.00000 -0.00357 -0.00356 -0.09394 D67 -0.78697 -0.00074 0.00000 0.02044 0.02027 -0.76669 D68 2.29098 0.00236 0.00000 0.01398 0.01395 2.30492 D69 -1.28997 0.00193 0.00000 -0.01648 -0.01634 -1.30631 D70 0.90322 -0.00123 0.00000 -0.00587 -0.00576 0.89746 D71 2.91189 0.00440 0.00000 -0.01241 -0.01227 2.89963 D72 0.78214 -0.00407 0.00000 -0.01633 -0.01643 0.76572 D73 2.97534 -0.00722 0.00000 -0.00572 -0.00584 2.96949 D74 -1.29918 -0.00159 0.00000 -0.01227 -0.01235 -1.31153 D75 -3.14097 0.00140 0.00000 0.00073 0.00071 -3.14027 D76 -0.94778 -0.00176 0.00000 0.01134 0.01129 -0.93649 D77 1.06089 0.00387 0.00000 0.00479 0.00478 1.06567 D78 0.00113 0.00037 0.00000 -0.00048 -0.00047 0.00066 D79 -2.07000 -0.00333 0.00000 -0.00221 -0.00217 -2.07217 D80 2.01779 0.00214 0.00000 -0.01025 -0.01028 2.00752 D81 2.07118 0.00365 0.00000 0.00140 0.00138 2.07256 D82 0.00005 -0.00004 0.00000 -0.00032 -0.00032 -0.00027 D83 -2.19534 0.00542 0.00000 -0.00837 -0.00842 -2.20376 D84 -2.01668 -0.00177 0.00000 0.00945 0.00949 -2.00719 D85 2.19538 -0.00547 0.00000 0.00773 0.00778 2.20316 D86 -0.00001 0.00000 0.00000 -0.00032 -0.00032 -0.00034 Item Value Threshold Converged? Maximum Force 0.127332 0.000450 NO RMS Force 0.022978 0.000300 NO Maximum Displacement 0.084653 0.001800 NO RMS Displacement 0.027379 0.001200 NO Predicted change in Energy= 6.144960D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.734216 1.004500 -0.204705 2 8 0 -2.582322 0.028342 -0.248773 3 6 0 -1.735106 -0.948511 -0.205911 4 6 0 -0.550173 -0.741135 -1.122459 5 6 0 -0.548216 0.797598 -1.120398 6 1 0 -0.203634 -1.032597 -2.101569 7 1 0 -0.200645 1.088887 -2.099149 8 8 0 -2.151100 -1.957068 0.275430 9 8 0 -2.150491 2.013391 0.275696 10 6 0 0.678126 -0.895816 1.533222 11 6 0 1.170081 -1.321023 0.196635 12 6 0 1.169391 1.246440 0.197300 13 6 0 0.677371 0.822077 1.533955 14 1 0 0.465867 -1.615073 2.296449 15 1 0 1.131957 -2.400657 0.224250 16 1 0 1.131952 2.326149 0.225587 17 1 0 0.464496 1.541178 2.297118 18 6 0 2.344730 -0.873384 -0.760342 19 1 0 2.171390 -1.379718 -1.701482 20 1 0 3.249422 -1.273954 -0.323191 21 6 0 2.343816 0.800030 -0.760369 22 1 0 2.170155 1.305858 -1.701695 23 1 0 3.247775 1.201903 -0.322998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.293875 0.000000 3 C 1.953012 1.293774 0.000000 4 C 2.300320 2.342018 1.512327 0.000000 5 C 1.512580 2.342877 2.300846 1.538735 0.000000 6 H 3.176561 3.196342 2.438442 1.078748 2.105005 7 H 2.438828 3.197035 3.176463 2.103586 1.078707 8 O 3.029061 2.098236 1.192446 2.448582 3.479333 9 O 1.192447 2.098087 3.029415 3.478975 2.448370 10 C 3.528595 3.828850 2.975071 2.930065 3.378352 11 C 3.742202 4.012443 2.956505 2.244004 3.029138 12 C 2.941271 3.969647 3.662853 2.940938 2.210874 13 C 2.978585 3.799175 3.461526 3.317684 2.923740 14 H 4.237724 4.297723 3.398588 3.672198 4.303974 15 H 4.471470 4.463143 3.242502 2.719779 3.854853 16 H 3.185408 4.393264 4.373741 3.749000 2.640286 17 H 3.373644 4.248921 4.159562 4.234620 3.641142 18 C 4.524708 5.034943 4.118022 2.920459 3.360202 19 H 4.814415 5.166311 4.205162 2.854814 3.531942 20 H 5.481062 5.975847 4.996518 3.919139 4.398741 21 C 4.120790 5.012391 4.472407 3.298707 2.914357 22 H 4.192363 5.131185 4.750854 3.453386 2.825911 23 H 4.987304 5.947503 5.428361 4.340385 3.899854 6 7 8 9 10 6 H 0.000000 7 H 2.121488 0.000000 8 O 3.208956 4.326748 0.000000 9 O 4.326626 3.208816 3.970460 0.000000 10 C 3.742715 4.231478 3.273044 4.248050 0.000000 11 C 2.692959 3.599608 3.382455 4.706460 1.486366 12 C 3.516249 2.678712 4.614568 3.408221 2.572021 13 C 4.175287 3.747205 4.160262 3.316511 1.717893 14 H 4.486656 5.203549 3.324154 4.908618 1.070000 15 H 3.010784 4.398968 3.313284 5.500993 2.045462 16 H 4.298910 2.951445 5.396931 3.297690 3.506698 17 H 5.139958 4.469245 4.813137 3.338755 2.562834 18 C 2.884163 3.481643 4.739165 5.441861 2.835226 19 H 2.433372 3.446548 4.788051 5.839612 3.595456 20 H 3.891591 4.543128 5.476371 6.350147 3.193873 21 C 3.412747 2.889645 5.373894 4.769116 3.303177 22 H 3.356061 2.413656 5.764456 4.804025 4.187864 23 H 4.479792 3.880604 6.283715 5.491650 3.801195 11 12 13 14 15 11 C 0.000000 12 C 2.567464 0.000000 13 C 2.573725 1.486208 0.000000 14 H 2.234189 3.617960 2.562388 0.000000 15 H 1.080659 3.647389 3.508274 2.314050 0.000000 16 H 3.647487 1.080728 2.044677 4.501708 4.726806 17 H 3.619679 2.234499 1.069973 3.156251 4.503371 18 C 1.579869 2.606176 3.304310 3.663905 2.184674 19 H 2.146838 3.392062 4.189038 4.352890 2.414783 20 H 2.143851 3.309053 3.802339 3.837584 2.460246 21 C 2.606219 1.579774 2.835744 4.324761 3.561246 22 H 3.391800 2.147380 3.596092 5.236563 4.304111 23 H 3.309379 2.142983 3.193669 4.747196 4.213622 16 17 18 19 20 16 H 0.000000 17 H 2.313638 0.000000 18 C 3.560884 4.325904 0.000000 19 H 4.304355 5.237740 1.082666 0.000000 20 H 4.212550 4.748347 1.081678 1.753005 0.000000 21 C 2.183978 3.664611 1.673414 2.380489 2.304921 22 H 2.415217 4.353752 2.380276 2.685576 3.117775 23 H 2.457963 3.837547 2.305119 3.118267 2.475858 21 22 23 21 C 0.000000 22 H 1.082642 0.000000 23 H 1.081637 1.752963 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.564744 -0.958295 -0.178028 2 8 0 2.378328 0.044254 -0.262228 3 6 0 1.500597 0.993381 -0.211250 4 6 0 0.298080 0.731403 -1.090142 5 6 0 0.347396 -0.806298 -1.062821 6 1 0 -0.085187 0.994344 -2.063623 7 1 0 -0.017496 -1.125736 -2.026368 8 8 0 1.896077 2.023226 0.241457 9 8 0 2.027626 -1.944517 0.306779 10 6 0 -0.860015 0.891661 1.596570 11 6 0 -1.402998 1.277294 0.267758 12 6 0 -1.316836 -1.288369 0.310459 13 6 0 -0.802063 -0.825013 1.625421 14 1 0 -0.650574 1.630600 2.341555 15 1 0 -1.400072 2.357913 0.276586 16 1 0 -1.242706 -2.365616 0.355351 17 1 0 -0.544134 -1.523422 2.393886 18 6 0 -2.588374 0.774856 -0.647899 19 1 0 -2.458343 1.270234 -1.601763 20 1 0 -3.493332 1.153038 -0.191767 21 6 0 -2.531765 -0.897377 -0.620540 22 1 0 -2.367730 -1.413457 -1.558020 23 1 0 -3.409276 -1.321057 -0.151065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2840742 0.7646873 0.6379836 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 801.9455982030 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.96D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.001516 0.004842 -0.001107 Ang= 0.60 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.324463651 A.U. after 15 cycles NFock= 15 Conv=0.25D-08 -V/T= 2.0035 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 -0.009728137 0.198902644 -0.056592248 2 8 -0.029487754 0.000198264 0.008763323 3 6 -0.010107734 -0.199129868 -0.057660072 4 6 0.040539873 0.104708089 0.039492225 5 6 0.043991384 -0.112399192 0.043303427 6 1 -0.016144717 -0.036561480 0.013866114 7 1 -0.015056303 0.036668711 0.014322728 8 8 0.026060691 -0.028724895 0.019989051 9 8 0.026311627 0.028939498 0.019916838 10 6 0.050054706 0.149709717 -0.069654170 11 6 -0.041013440 -0.026298663 0.034614463 12 6 -0.041608512 0.033610654 0.033801404 13 6 0.049287354 -0.149388315 -0.069012102 14 1 -0.011594050 0.007133380 -0.000038906 15 1 -0.002514578 -0.002818174 -0.013148363 16 1 -0.000503992 0.003019238 -0.011588879 17 1 -0.011253675 -0.007200661 0.000037139 18 6 -0.028767747 0.046398565 0.027520250 19 1 0.002331721 0.011059402 -0.002431754 20 1 0.003000523 0.006342837 -0.000226419 21 6 -0.029104786 -0.046732152 0.027192945 22 1 0.002484649 -0.011056317 -0.002399268 23 1 0.002822896 -0.006381282 -0.000067726 ------------------------------------------------------------------- Cartesian Forces: Max 0.199129868 RMS 0.053880676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117694434 RMS 0.024838301 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09997 0.00337 0.00357 0.00469 0.00601 Eigenvalues --- 0.00929 0.01149 0.01287 0.02005 0.02726 Eigenvalues --- 0.02791 0.02911 0.03019 0.03592 0.03684 Eigenvalues --- 0.03771 0.04502 0.04775 0.05303 0.05340 Eigenvalues --- 0.05907 0.06599 0.06895 0.07305 0.07416 Eigenvalues --- 0.07639 0.07778 0.09717 0.09930 0.10934 Eigenvalues --- 0.12502 0.12632 0.13647 0.14718 0.15894 Eigenvalues --- 0.15931 0.19560 0.20199 0.20664 0.22956 Eigenvalues --- 0.23658 0.24368 0.24594 0.25353 0.26312 Eigenvalues --- 0.27705 0.28355 0.30545 0.30623 0.35507 Eigenvalues --- 0.35509 0.35771 0.35777 0.35803 0.35804 Eigenvalues --- 0.36024 0.36024 0.37106 0.37107 0.54970 Eigenvalues --- 0.55008 1.10280 1.103491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R13 R12 R17 1 0.56059 0.54306 0.34091 -0.16691 -0.16577 D20 D18 A9 A15 A27 1 0.10833 -0.10828 0.09692 0.09640 0.09014 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.17391 0.02101 -0.06732 -0.09997 2 R2 -0.02956 -0.01051 0.00054 0.00337 3 R3 0.01839 0.01054 -0.00033 0.00357 4 R4 0.17290 0.02150 -0.02120 0.00469 5 R5 -0.03084 -0.01044 -0.00154 0.00601 6 R6 0.01832 0.01064 0.03124 0.00929 7 R7 0.02195 -0.08819 0.00048 0.01149 8 R8 -0.01834 -0.00494 -0.00048 0.01287 9 R9 0.04342 0.56059 -0.01571 0.02005 10 R10 -0.01847 -0.00459 0.00514 0.02726 11 R11 0.02927 0.54306 0.00275 0.02791 12 R12 -0.16648 -0.16691 -0.04082 0.02911 13 R13 -0.34601 0.34091 -0.02327 0.03019 14 R14 -0.00586 0.00028 0.00415 0.03592 15 R15 0.00543 0.00410 0.00830 0.03684 16 R16 -0.08321 -0.00616 0.03193 0.03771 17 R17 -0.16786 -0.16577 -0.02649 0.04502 18 R18 0.00584 0.00356 -0.00008 0.04775 19 R19 -0.08363 -0.00557 0.00663 0.05303 20 R20 -0.00599 0.00033 -0.00098 0.05340 21 R21 -0.00829 -0.00074 -0.00299 0.05907 22 R22 0.00058 -0.00198 -0.00004 0.06599 23 R23 -0.16646 0.02587 0.00055 0.06895 24 R24 -0.00843 -0.00082 -0.00055 0.07305 25 R25 0.00029 -0.00185 -0.01909 0.07416 26 A1 -0.15425 -0.04269 -0.00034 0.07639 27 A2 0.18796 0.04468 -0.00742 0.07778 28 A3 0.02553 -0.00007 0.00119 0.09717 29 A4 0.17396 -0.00246 0.01002 0.09930 30 A5 -0.15628 -0.04227 -0.00526 0.10934 31 A6 0.18889 0.04389 0.04103 0.12502 32 A7 0.02784 0.00001 0.01051 0.12632 33 A8 0.09417 0.02054 0.00263 0.13647 34 A9 -0.02480 0.09692 -0.05402 0.14718 35 A10 -0.02755 -0.04132 0.00040 0.15894 36 A11 0.01073 -0.03954 0.01092 0.15931 37 A12 -0.02433 -0.00697 -0.00094 0.19560 38 A13 -0.03215 -0.04779 -0.12976 0.20199 39 A14 0.09200 0.02156 0.01903 0.20664 40 A15 -0.02336 0.09640 -0.03064 0.22956 41 A16 -0.02047 -0.03850 -0.00004 0.23658 42 A17 0.00505 -0.04063 0.10340 0.24368 43 A18 -0.01342 -0.02108 -0.00093 0.24594 44 A19 -0.03464 -0.04505 -0.04049 0.25353 45 A20 0.06317 -0.03491 -0.04351 0.26312 46 A21 -0.00620 0.01017 -0.00001 0.27705 47 A22 -0.05248 0.02459 0.00024 0.28355 48 A23 -0.03194 -0.01480 -0.08184 0.30545 49 A24 -0.05441 -0.00994 -0.11871 0.30623 50 A25 -0.00726 -0.06311 -0.00546 0.35507 51 A26 0.08512 -0.01512 -0.00013 0.35509 52 A27 -0.03869 0.09014 -0.01268 0.35771 53 A28 0.01265 -0.01502 -0.00243 0.35777 54 A29 -0.02789 -0.01036 -0.00096 0.35803 55 A30 -0.05203 -0.02705 -0.00062 0.35804 56 A31 -0.00787 -0.05969 0.00500 0.36024 57 A32 0.08225 -0.01461 0.00010 0.36024 58 A33 -0.03468 0.08947 -0.00343 0.37106 59 A34 0.00990 -0.01443 -0.00093 0.37107 60 A35 0.05799 -0.03704 0.16743 0.54970 61 A36 -0.04970 0.02545 0.01876 0.55008 62 A37 -0.00374 0.01160 0.03515 1.10280 63 A38 0.01440 0.00121 0.00176 1.10349 64 A39 -0.00102 -0.02280 0.000001000.00000 65 A40 0.01703 0.00501 0.000001000.00000 66 A41 0.01903 0.00503 0.000001000.00000 67 A42 -0.02678 0.01265 0.000001000.00000 68 A43 -0.01860 -0.00509 0.000001000.00000 69 A44 0.01727 0.00533 0.000001000.00000 70 A45 0.01679 0.00100 0.000001000.00000 71 A46 -0.00397 -0.02309 0.000001000.00000 72 A47 -0.02828 0.01275 0.000001000.00000 73 A48 -0.01705 -0.00498 0.000001000.00000 74 A49 0.01911 0.00494 0.000001000.00000 75 D1 -0.05176 0.04069 0.000001000.00000 76 D2 0.13031 0.04619 0.000001000.00000 77 D3 0.07651 -0.02373 0.000001000.00000 78 D4 0.20590 0.03350 0.000001000.00000 79 D5 0.06997 0.00016 0.000001000.00000 80 D6 -0.16449 -0.03782 0.000001000.00000 81 D7 -0.03510 0.01941 0.000001000.00000 82 D8 -0.17104 -0.01393 0.000001000.00000 83 D9 0.04914 -0.04129 0.000001000.00000 84 D10 -0.13774 -0.04594 0.000001000.00000 85 D11 -0.06864 0.02453 0.000001000.00000 86 D12 -0.21078 -0.03440 0.000001000.00000 87 D13 -0.07478 0.01402 0.000001000.00000 88 D14 0.17755 0.03744 0.000001000.00000 89 D15 0.03541 -0.02148 0.000001000.00000 90 D16 0.17141 0.02693 0.000001000.00000 91 D17 -0.00424 -0.00043 0.000001000.00000 92 D18 -0.04574 -0.10828 0.000001000.00000 93 D19 -0.00492 -0.03922 0.000001000.00000 94 D20 0.04154 0.10833 0.000001000.00000 95 D21 0.00003 0.00048 0.000001000.00000 96 D22 0.04086 0.06954 0.000001000.00000 97 D23 0.00076 0.03831 0.000001000.00000 98 D24 -0.04075 -0.06954 0.000001000.00000 99 D25 0.00007 -0.00047 0.000001000.00000 100 D26 -0.13570 0.03946 0.000001000.00000 101 D27 -0.07133 0.01524 0.000001000.00000 102 D28 -0.07421 -0.02418 0.000001000.00000 103 D29 -0.05026 0.04651 0.000001000.00000 104 D30 0.01411 0.02229 0.000001000.00000 105 D31 0.01123 -0.01713 0.000001000.00000 106 D32 -0.05850 -0.01629 0.000001000.00000 107 D33 0.00587 -0.04051 0.000001000.00000 108 D34 0.00299 -0.07993 0.000001000.00000 109 D35 0.13637 -0.04127 0.000001000.00000 110 D36 0.07238 -0.01474 0.000001000.00000 111 D37 0.07712 0.02343 0.000001000.00000 112 D38 0.04802 -0.04846 0.000001000.00000 113 D39 -0.01597 -0.02193 0.000001000.00000 114 D40 -0.01123 0.01624 0.000001000.00000 115 D41 0.05770 0.01603 0.000001000.00000 116 D42 -0.00629 0.04255 0.000001000.00000 117 D43 -0.00155 0.08073 0.000001000.00000 118 D44 -0.01230 -0.02641 0.000001000.00000 119 D45 0.03148 -0.00611 0.000001000.00000 120 D46 -0.08821 -0.08227 0.000001000.00000 121 D47 -0.06793 -0.02538 0.000001000.00000 122 D48 -0.02416 -0.00508 0.000001000.00000 123 D49 -0.14384 -0.08123 0.000001000.00000 124 D50 -0.00008 0.00248 0.000001000.00000 125 D51 -0.06898 0.00238 0.000001000.00000 126 D52 0.06793 -0.00003 0.000001000.00000 127 D53 -0.00097 -0.00013 0.000001000.00000 128 D54 0.03036 0.01038 0.000001000.00000 129 D55 0.00293 0.01429 0.000001000.00000 130 D56 0.01654 0.02898 0.000001000.00000 131 D57 0.11341 0.05057 0.000001000.00000 132 D58 0.08598 0.05449 0.000001000.00000 133 D59 0.09959 0.06917 0.000001000.00000 134 D60 -0.02855 -0.03014 0.000001000.00000 135 D61 -0.05598 -0.02622 0.000001000.00000 136 D62 -0.04237 -0.01154 0.000001000.00000 137 D63 0.01263 0.03729 0.000001000.00000 138 D64 0.06909 0.03850 0.000001000.00000 139 D65 -0.02752 0.00030 0.000001000.00000 140 D66 0.02894 0.00151 0.000001000.00000 141 D67 0.08740 0.07736 0.000001000.00000 142 D68 0.14385 0.07857 0.000001000.00000 143 D69 -0.02078 -0.04194 0.000001000.00000 144 D70 -0.03485 -0.02315 0.000001000.00000 145 D71 -0.00759 -0.02741 0.000001000.00000 146 D72 -0.10074 -0.06662 0.000001000.00000 147 D73 -0.11481 -0.04782 0.000001000.00000 148 D74 -0.08756 -0.05208 0.000001000.00000 149 D75 0.03641 0.01498 0.000001000.00000 150 D76 0.02233 0.03378 0.000001000.00000 151 D77 0.04959 0.02951 0.000001000.00000 152 D78 0.00258 -0.00014 0.000001000.00000 153 D79 -0.01462 -0.01351 0.000001000.00000 154 D80 -0.00090 -0.02713 0.000001000.00000 155 D81 0.01745 0.01318 0.000001000.00000 156 D82 0.00025 -0.00019 0.000001000.00000 157 D83 0.01397 -0.01381 0.000001000.00000 158 D84 0.00347 0.02675 0.000001000.00000 159 D85 -0.01372 0.01338 0.000001000.00000 160 D86 -0.00001 -0.00024 0.000001000.00000 RFO step: Lambda0=3.386459438D-02 Lambda=-1.99202382D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.02875042 RMS(Int)= 0.00060964 Iteration 2 RMS(Cart)= 0.00064060 RMS(Int)= 0.00019450 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00019450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44507 0.11012 0.00000 0.06916 0.06887 2.51394 R2 2.85836 -0.00788 0.00000 -0.01136 -0.01130 2.84706 R3 2.25340 0.02332 0.00000 0.00951 0.00951 2.26291 R4 2.44488 0.10961 0.00000 0.06897 0.06866 2.51354 R5 2.85788 -0.00825 0.00000 -0.01167 -0.01160 2.84628 R6 2.25340 0.02327 0.00000 0.00951 0.00951 2.26291 R7 2.90779 0.01818 0.00000 -0.01599 -0.01572 2.89207 R8 2.03854 -0.00789 0.00000 -0.00722 -0.00722 2.03132 R9 4.24055 -0.03682 0.00000 0.12149 0.12144 4.36199 R10 2.03846 -0.00795 0.00000 -0.00718 -0.00718 2.03128 R11 4.17795 -0.03598 0.00000 0.11582 0.11581 4.29376 R12 2.80882 -0.06371 0.00000 -0.09425 -0.09413 2.71470 R13 3.24635 -0.11769 0.00000 -0.03504 -0.03464 3.21170 R14 2.02201 -0.00252 0.00000 -0.00187 -0.00187 2.02014 R15 2.04215 0.00257 0.00000 0.00285 0.00285 2.04500 R16 2.98552 -0.03310 0.00000 -0.02977 -0.02985 2.95567 R17 2.80853 -0.06401 0.00000 -0.09436 -0.09425 2.71428 R18 2.04228 0.00273 0.00000 0.00286 0.00286 2.04514 R19 2.98534 -0.03284 0.00000 -0.02965 -0.02973 2.95561 R20 2.02196 -0.00257 0.00000 -0.00190 -0.00190 2.02005 R21 2.04594 -0.00343 0.00000 -0.00286 -0.00286 2.04308 R22 2.04407 0.00007 0.00000 -0.00035 -0.00035 2.04372 R23 3.16229 -0.06535 0.00000 -0.05085 -0.05113 3.11116 R24 2.04590 -0.00348 0.00000 -0.00292 -0.00292 2.04298 R25 2.04400 -0.00004 0.00000 -0.00041 -0.00041 2.04359 A1 1.97158 -0.05004 0.00000 -0.06068 -0.06046 1.91112 A2 2.00778 0.05915 0.00000 0.07091 0.07052 2.07831 A3 2.25666 -0.00244 0.00000 0.00376 0.00321 2.25987 A4 1.71053 0.03717 0.00000 0.05683 0.05671 1.76724 A5 1.97085 -0.05071 0.00000 -0.06115 -0.06090 1.90994 A6 2.00814 0.05930 0.00000 0.07090 0.07049 2.07862 A7 2.25745 -0.00181 0.00000 0.00441 0.00383 2.26128 A8 1.70854 0.03753 0.00000 0.03814 0.03841 1.74695 A9 2.44141 -0.03170 0.00000 0.00053 -0.00031 2.44110 A10 1.78130 -0.00747 0.00000 -0.01649 -0.01660 1.76470 A11 1.84522 -0.00019 0.00000 -0.00568 -0.00606 1.83916 A12 1.83036 -0.00859 0.00000 -0.00785 -0.00784 1.82251 A13 1.79000 0.01225 0.00000 -0.01129 -0.01128 1.77872 A14 1.70783 0.03646 0.00000 0.03765 0.03792 1.74575 A15 2.44183 -0.03139 0.00000 0.00079 0.00001 2.44183 A16 1.79319 -0.00528 0.00000 -0.01388 -0.01396 1.77924 A17 1.84339 -0.00049 0.00000 -0.00699 -0.00733 1.83606 A18 1.77706 -0.00468 0.00000 -0.00719 -0.00721 1.76985 A19 1.80867 0.01094 0.00000 -0.01157 -0.01157 1.79710 A20 1.86147 0.01943 0.00000 0.01329 0.01336 1.87483 A21 2.11154 -0.00138 0.00000 0.00053 0.00047 2.11202 A22 2.30745 -0.01777 0.00000 -0.01298 -0.01306 2.29439 A23 1.77312 -0.00588 0.00000 -0.00866 -0.00883 1.76428 A24 1.81950 -0.00905 0.00000 -0.01330 -0.01331 1.80619 A25 1.71195 0.01904 0.00000 -0.00882 -0.00874 1.70322 A26 1.82466 0.02668 0.00000 0.02510 0.02521 1.84987 A27 2.35990 -0.02934 0.00000 -0.00381 -0.00407 2.35584 A28 1.90157 -0.00151 0.00000 -0.00116 -0.00147 1.90010 A29 1.79350 -0.00537 0.00000 -0.00664 -0.00679 1.78671 A30 1.76350 -0.00696 0.00000 -0.01573 -0.01576 1.74774 A31 1.73035 0.01865 0.00000 -0.00843 -0.00831 1.72204 A32 1.82374 0.02607 0.00000 0.02456 0.02466 1.84840 A33 2.36119 -0.02884 0.00000 -0.00303 -0.00327 2.35792 A34 1.90068 -0.00157 0.00000 -0.00151 -0.00183 1.89885 A35 1.85981 0.01818 0.00000 0.01133 0.01139 1.87120 A36 2.30833 -0.01712 0.00000 -0.01201 -0.01209 2.29625 A37 2.11233 -0.00078 0.00000 0.00158 0.00152 2.11384 A38 1.84939 0.00348 0.00000 0.00529 0.00536 1.85475 A39 1.84640 0.00110 0.00000 -0.00526 -0.00520 1.84120 A40 1.85766 0.00517 0.00000 0.00771 0.00758 1.86524 A41 1.88813 0.00365 0.00000 0.00646 0.00642 1.89455 A42 2.05734 -0.00696 0.00000 -0.00602 -0.00600 2.05133 A43 1.95065 -0.00513 0.00000 -0.00761 -0.00760 1.94305 A44 1.85769 0.00567 0.00000 0.00801 0.00788 1.86557 A45 1.85023 0.00369 0.00000 0.00574 0.00580 1.85603 A46 1.84541 0.00048 0.00000 -0.00606 -0.00599 1.83942 A47 2.05705 -0.00730 0.00000 -0.00642 -0.00640 2.05065 A48 1.95097 -0.00501 0.00000 -0.00721 -0.00721 1.94376 A49 1.88814 0.00374 0.00000 0.00646 0.00643 1.89457 D1 0.77560 -0.01529 0.00000 -0.01318 -0.01331 0.76229 D2 -2.65994 0.00398 0.00000 0.02922 0.02976 -2.63018 D3 -0.48103 0.01730 0.00000 0.02219 0.02185 -0.45918 D4 1.71561 0.04118 0.00000 0.06892 0.06901 1.78462 D5 -2.29743 0.01348 0.00000 0.02238 0.02237 -2.27506 D6 3.00664 -0.01633 0.00000 -0.03915 -0.03928 2.96735 D7 -1.07991 0.00755 0.00000 0.00758 0.00787 -1.07204 D8 1.19024 -0.02016 0.00000 -0.03896 -0.03876 1.15147 D9 -0.77651 0.01502 0.00000 0.01254 0.01268 -0.76383 D10 2.65763 -0.00475 0.00000 -0.03066 -0.03121 2.62642 D11 0.48374 -0.01590 0.00000 -0.02028 -0.01996 0.46378 D12 -1.71700 -0.04159 0.00000 -0.07009 -0.07019 -1.78719 D13 2.35355 -0.01645 0.00000 -0.02180 -0.02185 2.33170 D14 -3.00244 0.01814 0.00000 0.04179 0.04193 -2.96051 D15 1.08000 -0.00754 0.00000 -0.00802 -0.00830 1.07170 D16 -1.13263 0.01760 0.00000 0.04027 0.04004 -1.09259 D17 -0.00139 -0.00080 0.00000 -0.00106 -0.00112 -0.00251 D18 -2.57019 0.01202 0.00000 -0.02471 -0.02489 -2.59507 D19 1.82862 0.00200 0.00000 -0.00740 -0.00762 1.82100 D20 2.56867 -0.01292 0.00000 0.02373 0.02386 2.59252 D21 -0.00013 -0.00010 0.00000 0.00007 0.00009 -0.00004 D22 -1.88450 -0.01012 0.00000 0.01738 0.01735 -1.86715 D23 -1.83011 -0.00276 0.00000 0.00617 0.00634 -1.82378 D24 1.88428 0.01006 0.00000 -0.01749 -0.01743 1.86684 D25 -0.00010 0.00004 0.00000 -0.00018 -0.00017 -0.00027 D26 -0.56895 -0.05181 0.00000 -0.04213 -0.04241 -0.61136 D27 1.32400 -0.02784 0.00000 -0.02206 -0.02226 1.30174 D28 -3.00448 -0.02545 0.00000 -0.02963 -0.02991 -3.03439 D29 1.20526 -0.01635 0.00000 -0.00866 -0.00871 1.19656 D30 3.09821 0.00762 0.00000 0.01140 0.01144 3.10965 D31 -1.23027 0.01001 0.00000 0.00384 0.00380 -1.22648 D32 3.12981 -0.01496 0.00000 -0.02161 -0.02185 3.10796 D33 -1.26043 0.00901 0.00000 -0.00154 -0.00170 -1.26212 D34 0.69427 0.01140 0.00000 -0.00911 -0.00934 0.68493 D35 0.54452 0.05204 0.00000 0.04215 0.04245 0.58697 D36 -1.33687 0.02793 0.00000 0.02263 0.02283 -1.31403 D37 3.00115 0.02622 0.00000 0.03044 0.03071 3.03186 D38 -1.21785 0.01613 0.00000 0.00787 0.00793 -1.20991 D39 -3.09923 -0.00798 0.00000 -0.01165 -0.01168 -3.11092 D40 1.23879 -0.00969 0.00000 -0.00384 -0.00381 1.23498 D41 -3.12893 0.01483 0.00000 0.02132 0.02156 -3.10738 D42 1.27287 -0.00928 0.00000 0.00179 0.00194 1.27481 D43 -0.67230 -0.01099 0.00000 0.00961 0.00982 -0.66248 D44 -1.22728 -0.00431 0.00000 -0.00663 -0.00676 -1.23403 D45 -3.11623 -0.00061 0.00000 0.00307 0.00317 -3.11306 D46 0.76654 -0.00131 0.00000 -0.03346 -0.03348 0.73306 D47 1.98434 -0.00708 0.00000 -0.01691 -0.01706 1.96728 D48 0.09539 -0.00337 0.00000 -0.00721 -0.00714 0.08825 D49 -2.30503 -0.00407 0.00000 -0.04373 -0.04378 -2.34881 D50 -0.00018 0.00004 0.00000 0.00058 0.00060 0.00042 D51 -3.06074 -0.00459 0.00000 -0.01319 -0.01304 -3.07378 D52 3.06034 0.00449 0.00000 0.01347 0.01336 3.07370 D53 -0.00021 -0.00015 0.00000 -0.00029 -0.00029 -0.00050 D54 -0.95275 0.00307 0.00000 0.00761 0.00760 -0.94515 D55 -2.95497 -0.00309 0.00000 0.00030 0.00029 -2.95468 D56 1.25086 -0.00025 0.00000 0.00790 0.00795 1.25881 D57 -2.96944 0.00842 0.00000 0.03397 0.03396 -2.93548 D58 1.31153 0.00227 0.00000 0.02666 0.02664 1.33818 D59 -0.76582 0.00510 0.00000 0.03426 0.03430 -0.73152 D60 0.93499 0.00058 0.00000 -0.01078 -0.01076 0.92424 D61 -1.06722 -0.00557 0.00000 -0.01809 -0.01807 -1.08529 D62 3.13861 -0.00274 0.00000 -0.01049 -0.01041 3.12819 D63 1.28241 0.00230 0.00000 0.00771 0.00784 1.29025 D64 -1.92916 0.00525 0.00000 0.01876 0.01893 -1.91023 D65 3.11763 0.00098 0.00000 -0.00393 -0.00402 3.11361 D66 -0.09394 0.00392 0.00000 0.00712 0.00707 -0.08688 D67 -0.76669 0.00128 0.00000 0.03207 0.03210 -0.73459 D68 2.30492 0.00422 0.00000 0.04312 0.04319 2.34811 D69 -1.30631 0.00154 0.00000 -0.01043 -0.01050 -1.31681 D70 0.89746 -0.00177 0.00000 -0.01018 -0.01018 0.88728 D71 2.89963 0.00430 0.00000 -0.00304 -0.00304 2.89658 D72 0.76572 -0.00519 0.00000 -0.03376 -0.03380 0.73192 D73 2.96949 -0.00850 0.00000 -0.03350 -0.03348 2.93601 D74 -1.31153 -0.00242 0.00000 -0.02636 -0.02634 -1.33787 D75 -3.14027 0.00209 0.00000 0.01042 0.01034 -3.12993 D76 -0.93649 -0.00121 0.00000 0.01068 0.01066 -0.92584 D77 1.06567 0.00486 0.00000 0.01782 0.01780 1.08347 D78 0.00066 0.00038 0.00000 0.00053 0.00052 0.00118 D79 -2.07217 -0.00416 0.00000 -0.00900 -0.00898 -2.08115 D80 2.00752 0.00167 0.00000 -0.00576 -0.00580 2.00172 D81 2.07256 0.00448 0.00000 0.00949 0.00947 2.08203 D82 -0.00027 -0.00006 0.00000 -0.00003 -0.00003 -0.00030 D83 -2.20376 0.00577 0.00000 0.00320 0.00315 -2.20061 D84 -2.00719 -0.00130 0.00000 0.00623 0.00626 -2.00094 D85 2.20316 -0.00584 0.00000 -0.00329 -0.00324 2.19992 D86 -0.00034 0.00000 0.00000 -0.00006 -0.00006 -0.00039 Item Value Threshold Converged? Maximum Force 0.117694 0.000450 NO RMS Force 0.024838 0.000300 NO Maximum Displacement 0.137262 0.001800 NO RMS Displacement 0.028784 0.001200 NO Predicted change in Energy=-6.365506D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.751938 1.057464 -0.216529 2 8 0 -2.594736 0.029311 -0.264937 3 6 0 -1.752563 -0.999151 -0.218038 4 6 0 -0.587943 -0.735395 -1.136023 5 6 0 -0.585342 0.795016 -1.133055 6 1 0 -0.226943 -1.019143 -2.107946 7 1 0 -0.223039 1.078084 -2.104667 8 8 0 -2.115888 -2.027191 0.277022 9 8 0 -2.116409 2.086027 0.276602 10 6 0 0.706326 -0.887313 1.503823 11 6 0 1.187564 -1.315957 0.219935 12 6 0 1.185000 1.238685 0.220368 13 6 0 0.704663 0.812246 1.505080 14 1 0 0.477849 -1.595878 2.270971 15 1 0 1.151400 -2.397428 0.233902 16 1 0 1.148063 2.320211 0.233956 17 1 0 0.474803 1.520684 2.271872 18 6 0 2.336771 -0.860635 -0.738358 19 1 0 2.161514 -1.360963 -1.680612 20 1 0 3.246761 -1.252488 -0.304774 21 6 0 2.334303 0.785720 -0.738875 22 1 0 2.157776 1.284251 -1.681785 23 1 0 3.242631 1.181258 -0.305330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.330320 0.000000 3 C 2.056616 1.330109 0.000000 4 C 2.326950 2.317496 1.506188 0.000000 5 C 1.506601 2.318965 2.327809 1.530416 0.000000 6 H 3.196149 3.178425 2.428923 1.074928 2.090463 7 H 2.429613 3.179540 3.195890 2.088093 1.074905 8 O 3.145019 2.179957 1.197478 2.449499 3.506527 9 O 1.197481 2.179942 3.145692 3.506015 2.449084 10 C 3.575589 3.855609 3.003905 2.943976 3.384045 11 C 3.803197 4.043593 2.989404 2.308268 3.070828 12 C 2.974782 3.998064 3.718789 2.979952 2.272160 13 C 3.009811 3.825178 3.505461 3.322867 2.936693 14 H 4.266126 4.302656 3.394994 3.672050 4.293500 15 H 4.535255 4.491262 3.254601 2.768458 3.882852 16 H 3.194914 4.416522 4.431263 3.771907 2.683213 17 H 3.371215 4.252254 4.184541 4.222922 3.639234 18 C 4.546312 5.033477 4.124629 2.954280 3.381672 19 H 4.827777 5.153534 4.194046 2.871833 3.534583 20 H 5.507328 5.980609 5.006490 3.957690 4.423045 21 C 4.128446 5.009212 4.489934 3.318288 2.946149 22 H 4.181420 5.115536 4.758910 3.451927 2.839921 23 H 4.996892 5.950081 5.451033 4.363130 3.935440 6 7 8 9 10 6 H 0.000000 7 H 2.097233 0.000000 8 O 3.205050 4.347188 0.000000 9 O 4.347211 3.204878 4.113218 0.000000 10 C 3.732727 4.212802 3.281654 4.279563 0.000000 11 C 2.740066 3.622845 3.379632 4.742673 1.436556 12 C 3.537291 2.722895 4.643815 3.408879 2.529082 13 C 4.156421 3.736519 4.186411 3.330183 1.699561 14 H 4.472613 5.175666 3.299899 4.925861 1.069010 15 H 3.046925 4.408760 3.288481 5.548132 2.022681 16 H 4.304235 2.981939 5.436463 3.273138 3.477917 17 H 5.111358 4.453871 4.824782 3.318899 2.538100 18 C 2.910932 3.489707 4.713599 5.435418 2.772442 19 H 2.450343 3.437276 4.751037 5.832071 3.533064 20 H 3.920778 4.550900 5.449463 6.344074 3.139775 21 C 3.419338 2.913909 5.361783 4.746666 3.237135 22 H 3.342772 2.426853 5.750371 4.769359 4.119526 23 H 4.486550 3.906293 6.272718 5.465945 3.739634 11 12 13 14 15 11 C 0.000000 12 C 2.554644 0.000000 13 C 2.532595 1.436335 0.000000 14 H 2.188332 3.569283 2.537143 0.000000 15 H 1.082166 3.636294 3.481017 2.290372 0.000000 16 H 3.636409 1.082242 2.021464 4.464792 4.717640 17 H 3.572815 2.189194 1.068967 3.116564 4.467965 18 C 1.564071 2.579317 3.239648 3.612787 2.170743 19 H 2.136043 3.365334 4.122364 4.301734 2.399990 20 H 2.125944 3.276061 3.741786 3.797269 2.447774 21 C 2.579025 1.564041 2.773403 4.263520 3.532419 22 H 3.364362 2.136950 3.534180 5.171226 4.270528 23 H 3.276474 2.124500 3.139273 4.689758 4.179834 16 17 18 19 20 16 H 0.000000 17 H 2.290332 0.000000 18 C 3.532166 4.266038 0.000000 19 H 4.271264 5.174071 1.081150 0.000000 20 H 4.178390 4.691837 1.081492 1.755693 0.000000 21 C 2.169846 3.614210 1.646356 2.350525 2.274931 22 H 2.400583 4.303452 2.350027 2.645217 3.084978 23 H 2.444434 3.797110 2.275394 3.085952 2.433749 21 22 23 21 C 0.000000 22 H 1.081098 0.000000 23 H 1.081420 1.755603 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.591957 -1.005027 -0.165930 2 8 0 2.396197 0.051983 -0.241280 3 6 0 1.517957 1.050001 -0.198343 4 6 0 0.351745 0.730205 -1.096276 5 6 0 0.404701 -0.799074 -1.070282 6 1 0 -0.032011 0.985641 -2.067333 7 1 0 0.040208 -1.110059 -2.032496 8 8 0 1.850204 2.098030 0.276211 9 8 0 1.999927 -2.012004 0.337576 10 6 0 -0.912489 0.876255 1.558413 11 6 0 -1.425738 1.267301 0.274921 12 6 0 -1.330500 -1.285272 0.313697 13 6 0 -0.849159 -0.821914 1.585179 14 1 0 -0.699836 1.604411 2.311640 15 1 0 -1.428648 2.349459 0.272145 16 1 0 -1.254179 -2.364421 0.343024 17 1 0 -0.583727 -1.509624 2.359318 18 6 0 -2.570126 0.756017 -0.660645 19 1 0 -2.425492 1.247670 -1.612613 20 1 0 -3.487973 1.121468 -0.220614 21 6 0 -2.507945 -0.888987 -0.636463 22 1 0 -2.325817 -1.395388 -1.574099 23 1 0 -3.395569 -1.310261 -0.184665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590637 0.7671597 0.6303152 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 799.1429382866 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 5.00D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000939 0.007488 -0.001541 Ang= -0.88 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.384511178 A.U. after 16 cycles NFock= 16 Conv=0.42D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010500228 0.142823565 -0.051089347 2 8 -0.011391931 0.000422892 0.030915545 3 6 -0.010509762 -0.143061284 -0.052068258 4 6 0.025722913 0.123956731 0.025608179 5 6 0.028254335 -0.130597514 0.028520634 6 1 -0.010181940 -0.038549634 0.013472097 7 1 -0.009263203 0.038749750 0.013820400 8 8 0.016198975 0.000738786 0.009220897 9 8 0.016513528 -0.000576945 0.009240363 10 6 0.044529221 0.133521646 -0.059928722 11 6 -0.024796789 -0.038755249 0.039363063 12 6 -0.025047813 0.045109949 0.038894319 13 6 0.044342733 -0.133591968 -0.059460718 14 1 -0.012791574 0.007105199 0.000348482 15 1 -0.002730846 -0.001906947 -0.012201972 16 1 -0.001113425 0.002123358 -0.011035897 17 1 -0.012438111 -0.007167606 0.000436816 18 6 -0.028313503 0.042846654 0.022076572 19 1 0.003364779 0.009787430 -0.003404284 20 1 0.002580607 0.004461483 -0.000722231 21 6 -0.028408357 -0.043182869 0.021933615 22 1 0.003458052 -0.009709857 -0.003317617 23 1 0.002522340 -0.004547572 -0.000621937 ------------------------------------------------------------------- Cartesian Forces: Max 0.143061284 RMS 0.046464498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104318157 RMS 0.017670044 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.15538 0.00330 0.00357 0.00405 0.00587 Eigenvalues --- 0.01093 0.01126 0.01281 0.01928 0.02517 Eigenvalues --- 0.02743 0.02759 0.02933 0.03588 0.03698 Eigenvalues --- 0.03960 0.04409 0.04812 0.05306 0.05497 Eigenvalues --- 0.05964 0.06677 0.06962 0.07357 0.07427 Eigenvalues --- 0.07706 0.07812 0.09777 0.10029 0.10912 Eigenvalues --- 0.12238 0.12667 0.13591 0.14796 0.15927 Eigenvalues --- 0.15940 0.19646 0.20051 0.20970 0.22776 Eigenvalues --- 0.23913 0.24580 0.24594 0.25729 0.28000 Eigenvalues --- 0.28367 0.29719 0.30211 0.33249 0.35509 Eigenvalues --- 0.35516 0.35776 0.35786 0.35804 0.35806 Eigenvalues --- 0.36024 0.36025 0.37107 0.37107 0.55493 Eigenvalues --- 0.59315 1.10349 1.114071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R7 R13 R12 1 0.57756 0.56026 -0.21308 0.21140 -0.20058 R17 D49 D68 D20 D18 1 -0.19935 -0.10614 0.10333 0.09306 -0.09254 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.19343 -0.01867 -0.02579 -0.15538 2 R2 -0.03061 -0.00111 0.00139 0.00330 3 R3 0.02274 -0.01818 -0.00002 0.00357 4 R4 0.19268 -0.01750 -0.03190 0.00405 5 R5 -0.03152 -0.00132 -0.00092 0.00587 6 R6 0.02271 -0.01807 0.02917 0.01093 7 R7 -0.01523 -0.21308 0.00083 0.01126 8 R8 -0.01932 -0.00512 -0.00098 0.01281 9 R9 0.14090 0.57756 -0.03049 0.01928 10 R10 -0.01933 -0.00457 0.06032 0.02517 11 R11 0.12858 0.56026 -0.00124 0.02743 12 R12 -0.21681 -0.20058 -0.00483 0.02759 13 R13 -0.24985 0.21140 -0.01319 0.02933 14 R14 -0.00553 0.00013 0.00160 0.03588 15 R15 0.00677 0.00431 -0.00191 0.03698 16 R16 -0.08706 -0.02163 0.01690 0.03960 17 R17 -0.21764 -0.19935 -0.02311 0.04409 18 R18 0.00698 0.00412 -0.00018 0.04812 19 R19 -0.08708 -0.02138 0.00512 0.05306 20 R20 -0.00563 0.00016 -0.00103 0.05497 21 R21 -0.00814 0.00019 -0.00343 0.05964 22 R22 -0.00025 -0.00096 -0.00022 0.06677 23 R23 -0.16652 -0.00927 0.00066 0.06962 24 R24 -0.00829 0.00007 -0.00175 0.07357 25 R25 -0.00047 -0.00078 -0.01881 0.07427 26 A1 -0.16355 0.01772 0.00002 0.07706 27 A2 0.19847 -0.04735 -0.00702 0.07812 28 A3 0.01266 0.03445 0.00387 0.09777 29 A4 0.18384 -0.07200 0.00693 0.10029 30 A5 -0.16501 0.01829 0.00005 0.10912 31 A6 0.19865 -0.04858 0.08333 0.12238 32 A7 0.01447 0.03497 0.00810 0.12667 33 A8 0.11101 0.01214 0.00326 0.13591 34 A9 -0.04169 0.06776 -0.02929 0.14796 35 A10 -0.03164 -0.03731 -0.00230 0.15927 36 A11 0.00221 -0.00707 -0.01963 0.15940 37 A12 -0.01983 0.00595 -0.00191 0.19646 38 A13 -0.02555 -0.05311 -0.07805 0.20051 39 A14 0.10937 0.01309 0.04407 0.20970 40 A15 -0.04043 0.06823 -0.02366 0.22776 41 A16 -0.02428 -0.03558 -0.00014 0.23913 42 A17 -0.00212 -0.00829 -0.05223 0.24580 43 A18 -0.01133 -0.00406 0.02664 0.24594 44 A19 -0.02742 -0.05014 -0.05233 0.25729 45 A20 0.05923 -0.00731 -0.00007 0.28000 46 A21 -0.00358 0.01623 0.00020 0.28367 47 A22 -0.05263 -0.00791 -0.08654 0.29719 48 A23 -0.02494 -0.01358 0.02987 0.30211 49 A24 -0.04161 -0.00747 0.02354 0.33249 50 A25 -0.00948 -0.06653 0.00003 0.35509 51 A26 0.08732 0.01050 -0.00330 0.35516 52 A27 -0.04732 0.04885 -0.00126 0.35776 53 A28 0.00659 -0.00041 -0.00783 0.35786 54 A29 -0.02023 -0.00840 -0.00053 0.35804 55 A30 -0.04156 -0.02159 -0.00290 0.35806 56 A31 -0.00949 -0.06358 0.00321 0.36024 57 A32 0.08512 0.01141 0.00063 0.36025 58 A33 -0.04429 0.04830 -0.00093 0.37107 59 A34 0.00486 -0.00013 -0.00195 0.37107 60 A35 0.05387 -0.00920 0.00078 0.55493 61 A36 -0.04990 -0.00704 0.09588 0.59315 62 A37 -0.00089 0.01744 0.00002 1.10349 63 A38 0.01736 0.01398 0.00692 1.11407 64 A39 -0.00594 -0.02494 0.000001000.00000 65 A40 0.02289 0.01268 0.000001000.00000 66 A41 0.01883 0.00281 0.000001000.00000 67 A42 -0.02760 -0.00127 0.000001000.00000 68 A43 -0.02170 -0.00519 0.000001000.00000 69 A44 0.02343 0.01254 0.000001000.00000 70 A45 0.01912 0.01388 0.000001000.00000 71 A46 -0.00847 -0.02505 0.000001000.00000 72 A47 -0.02891 -0.00133 0.000001000.00000 73 A48 -0.02037 -0.00470 0.000001000.00000 74 A49 0.01888 0.00270 0.000001000.00000 75 D1 -0.07731 -0.00421 0.000001000.00000 76 D2 0.09188 0.01968 0.000001000.00000 77 D3 0.08882 -0.02093 0.000001000.00000 78 D4 0.21881 0.06470 0.000001000.00000 79 D5 0.07772 -0.01174 0.000001000.00000 80 D6 -0.13384 -0.03221 0.000001000.00000 81 D7 -0.00384 0.05342 0.000001000.00000 82 D8 -0.14493 -0.02302 0.000001000.00000 83 D9 0.07517 0.00410 0.000001000.00000 84 D10 -0.09758 -0.01948 0.000001000.00000 85 D11 -0.08244 0.02061 0.000001000.00000 86 D12 -0.22254 -0.06637 0.000001000.00000 87 D13 -0.08217 0.02081 0.000001000.00000 88 D14 0.14382 0.03134 0.000001000.00000 89 D15 0.00372 -0.05564 0.000001000.00000 90 D16 0.14409 0.03154 0.000001000.00000 91 D17 -0.00390 0.00018 0.000001000.00000 92 D18 -0.03826 -0.09254 0.000001000.00000 93 D19 -0.00419 -0.03469 0.000001000.00000 94 D20 0.03460 0.09306 0.000001000.00000 95 D21 0.00023 0.00034 0.000001000.00000 96 D22 0.03430 0.05818 0.000001000.00000 97 D23 0.00013 0.03456 0.000001000.00000 98 D24 -0.03423 -0.05816 0.000001000.00000 99 D25 -0.00016 -0.00032 0.000001000.00000 100 D26 -0.15249 0.00885 0.000001000.00000 101 D27 -0.07942 0.01349 0.000001000.00000 102 D28 -0.08531 -0.00938 0.000001000.00000 103 D29 -0.04929 0.01172 0.000001000.00000 104 D30 0.02379 0.01635 0.000001000.00000 105 D31 0.01789 -0.00651 0.000001000.00000 106 D32 -0.06203 -0.01250 0.000001000.00000 107 D33 0.01105 -0.00787 0.000001000.00000 108 D34 0.00515 -0.03073 0.000001000.00000 109 D35 0.15353 -0.00907 0.000001000.00000 110 D36 0.08105 -0.01259 0.000001000.00000 111 D37 0.08800 0.00844 0.000001000.00000 112 D38 0.04749 -0.01270 0.000001000.00000 113 D39 -0.02499 -0.01622 0.000001000.00000 114 D40 -0.01804 0.00481 0.000001000.00000 115 D41 0.06126 0.01200 0.000001000.00000 116 D42 -0.01122 0.00848 0.000001000.00000 117 D43 -0.00427 0.02951 0.000001000.00000 118 D44 -0.00852 -0.00304 0.000001000.00000 119 D45 0.01963 0.00686 0.000001000.00000 120 D46 -0.08210 -0.09105 0.000001000.00000 121 D47 -0.05302 -0.01813 0.000001000.00000 122 D48 -0.02486 -0.00824 0.000001000.00000 123 D49 -0.12660 -0.10614 0.000001000.00000 124 D50 0.00090 0.00298 0.000001000.00000 125 D51 -0.05484 -0.01904 0.000001000.00000 126 D52 0.05485 0.02139 0.000001000.00000 127 D53 -0.00089 -0.00062 0.000001000.00000 128 D54 0.02245 0.00059 0.000001000.00000 129 D55 -0.00388 0.00249 0.000001000.00000 130 D56 0.01302 0.01474 0.000001000.00000 131 D57 0.09960 0.06925 0.000001000.00000 132 D58 0.07328 0.07115 0.000001000.00000 133 D59 0.09018 0.08340 0.000001000.00000 134 D60 -0.02486 -0.03413 0.000001000.00000 135 D61 -0.05119 -0.03223 0.000001000.00000 136 D62 -0.03428 -0.01998 0.000001000.00000 137 D63 0.00747 0.00882 0.000001000.00000 138 D64 0.05358 0.02706 0.000001000.00000 139 D65 -0.01906 -0.01407 0.000001000.00000 140 D66 0.02705 0.00418 0.000001000.00000 141 D67 0.07986 0.08509 0.000001000.00000 142 D68 0.12596 0.10333 0.000001000.00000 143 D69 -0.01616 -0.02378 0.000001000.00000 144 D70 -0.02574 -0.00979 0.000001000.00000 145 D71 0.00024 -0.01195 0.000001000.00000 146 D72 -0.09014 -0.08050 0.000001000.00000 147 D73 -0.09972 -0.06651 0.000001000.00000 148 D74 -0.07374 -0.06867 0.000001000.00000 149 D75 0.03138 0.02433 0.000001000.00000 150 D76 0.02180 0.03831 0.000001000.00000 151 D77 0.04778 0.03615 0.000001000.00000 152 D78 0.00193 -0.00010 0.000001000.00000 153 D79 -0.02234 -0.02688 0.000001000.00000 154 D80 -0.00527 -0.02519 0.000001000.00000 155 D81 0.02434 0.02694 0.000001000.00000 156 D82 0.00008 0.00016 0.000001000.00000 157 D83 0.01715 0.00185 0.000001000.00000 158 D84 0.00710 0.02501 0.000001000.00000 159 D85 -0.01716 -0.00176 0.000001000.00000 160 D86 -0.00009 -0.00007 0.000001000.00000 RFO step: Lambda0=4.168362990D-03 Lambda=-1.48639521D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.02965705 RMS(Int)= 0.00095114 Iteration 2 RMS(Cart)= 0.00089565 RMS(Int)= 0.00046963 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00046963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51394 0.05849 0.00000 0.03953 0.03930 2.55324 R2 2.84706 -0.00400 0.00000 -0.00556 -0.00552 2.84155 R3 2.26291 -0.00172 0.00000 -0.00866 -0.00866 2.25425 R4 2.51354 0.05840 0.00000 0.03968 0.03949 2.55303 R5 2.84628 -0.00431 0.00000 -0.00600 -0.00593 2.84035 R6 2.26291 -0.00174 0.00000 -0.00868 -0.00868 2.25423 R7 2.89207 -0.01554 0.00000 -0.06928 -0.06946 2.82260 R8 2.03132 -0.00542 0.00000 -0.00619 -0.00619 2.02513 R9 4.36199 -0.02142 0.00000 0.02729 0.02715 4.38915 R10 2.03128 -0.00541 0.00000 -0.00612 -0.00612 2.02515 R11 4.29376 -0.02099 0.00000 0.02415 0.02408 4.31783 R12 2.71470 -0.05274 0.00000 -0.07999 -0.07968 2.63502 R13 3.21170 -0.10432 0.00000 -0.17829 -0.17739 3.03431 R14 2.02014 -0.00173 0.00000 -0.00197 -0.00197 2.01817 R15 2.04500 0.00184 0.00000 0.00208 0.00208 2.04708 R16 2.95567 -0.02603 0.00000 -0.03693 -0.03705 2.91861 R17 2.71428 -0.05295 0.00000 -0.08031 -0.08002 2.63426 R18 2.04514 0.00202 0.00000 0.00238 0.00238 2.04752 R19 2.95561 -0.02594 0.00000 -0.03725 -0.03739 2.91822 R20 2.02005 -0.00176 0.00000 -0.00201 -0.00201 2.01804 R21 2.04308 -0.00211 0.00000 -0.00217 -0.00217 2.04091 R22 2.04372 0.00027 0.00000 0.00060 0.00060 2.04432 R23 3.11116 -0.05214 0.00000 -0.07551 -0.07595 3.03521 R24 2.04298 -0.00215 0.00000 -0.00223 -0.00223 2.04075 R25 2.04359 0.00021 0.00000 0.00054 0.00054 2.04413 A1 1.91112 -0.02536 0.00000 -0.02196 -0.02304 1.88807 A2 2.07831 0.02538 0.00000 0.01596 0.01507 2.09338 A3 2.25987 0.00555 0.00000 0.02496 0.02426 2.28412 A4 1.76724 0.01765 0.00000 0.03033 0.03036 1.79759 A5 1.90994 -0.02581 0.00000 -0.02243 -0.02352 1.88642 A6 2.07862 0.02539 0.00000 0.01584 0.01488 2.09350 A7 2.26128 0.00606 0.00000 0.02583 0.02508 2.28636 A8 1.74695 0.02453 0.00000 0.03261 0.03282 1.77978 A9 2.44110 -0.02570 0.00000 -0.03387 -0.03511 2.40599 A10 1.76470 -0.00461 0.00000 -0.00866 -0.00937 1.75532 A11 1.83916 0.00559 0.00000 0.02591 0.02673 1.86588 A12 1.82251 -0.00393 0.00000 0.00099 0.00072 1.82324 A13 1.77872 0.00612 0.00000 -0.01263 -0.01345 1.76527 A14 1.74575 0.02381 0.00000 0.03192 0.03211 1.77786 A15 2.44183 -0.02536 0.00000 -0.03290 -0.03407 2.40777 A16 1.77924 -0.00333 0.00000 -0.00732 -0.00819 1.77105 A17 1.83606 0.00527 0.00000 0.02435 0.02515 1.86121 A18 1.76985 -0.00070 0.00000 0.00730 0.00705 1.77690 A19 1.79710 0.00541 0.00000 -0.01301 -0.01389 1.78321 A20 1.87483 0.01806 0.00000 0.03999 0.04080 1.91563 A21 2.11202 -0.00019 0.00000 0.00066 0.00005 2.11207 A22 2.29439 -0.01752 0.00000 -0.03880 -0.03945 2.25494 A23 1.76428 -0.00411 0.00000 -0.00769 -0.00868 1.75561 A24 1.80619 -0.00583 0.00000 -0.01306 -0.01311 1.79308 A25 1.70322 0.01178 0.00000 -0.00463 -0.00520 1.69802 A26 1.84987 0.02214 0.00000 0.04731 0.04779 1.89765 A27 2.35584 -0.02504 0.00000 -0.04416 -0.04436 2.31147 A28 1.90010 0.00114 0.00000 0.01366 0.01373 1.91384 A29 1.78671 -0.00359 0.00000 -0.00597 -0.00703 1.77968 A30 1.74774 -0.00396 0.00000 -0.01020 -0.01029 1.73745 A31 1.72204 0.01141 0.00000 -0.00520 -0.00578 1.71626 A32 1.84840 0.02171 0.00000 0.04683 0.04729 1.89570 A33 2.35792 -0.02461 0.00000 -0.04304 -0.04325 2.31467 A34 1.89885 0.00103 0.00000 0.01292 0.01299 1.91184 A35 1.87120 0.01714 0.00000 0.03843 0.03920 1.91040 A36 2.29625 -0.01702 0.00000 -0.03791 -0.03856 2.25769 A37 2.11384 0.00024 0.00000 0.00138 0.00077 2.11462 A38 1.85475 0.00449 0.00000 0.01331 0.01349 1.86824 A39 1.84120 0.00070 0.00000 -0.00224 -0.00215 1.83906 A40 1.86524 0.00388 0.00000 0.01321 0.01310 1.87834 A41 1.89455 0.00252 0.00000 0.00528 0.00510 1.89965 A42 2.05133 -0.00697 0.00000 -0.01873 -0.01873 2.03260 A43 1.94305 -0.00343 0.00000 -0.00805 -0.00820 1.93485 A44 1.86557 0.00413 0.00000 0.01305 0.01292 1.87849 A45 1.85603 0.00470 0.00000 0.01399 0.01415 1.87018 A46 1.83942 0.00029 0.00000 -0.00295 -0.00284 1.83658 A47 2.05065 -0.00724 0.00000 -0.01930 -0.01928 2.03137 A48 1.94376 -0.00327 0.00000 -0.00730 -0.00746 1.93630 A49 1.89457 0.00257 0.00000 0.00528 0.00510 1.89967 D1 0.76229 -0.01886 0.00000 -0.05682 -0.05688 0.70541 D2 -2.63018 0.00151 0.00000 0.01523 0.01460 -2.61557 D3 -0.45918 0.01343 0.00000 0.03652 0.03650 -0.42268 D4 1.78462 0.03347 0.00000 0.09831 0.09749 1.88210 D5 -2.27506 0.00871 0.00000 0.02222 0.02268 -2.25237 D6 2.96735 -0.01264 0.00000 -0.04240 -0.04253 2.92483 D7 -1.07204 0.00740 0.00000 0.01939 0.01847 -1.05357 D8 1.15147 -0.01736 0.00000 -0.05670 -0.05634 1.09513 D9 -0.76383 0.01867 0.00000 0.05637 0.05643 -0.70740 D10 2.62642 -0.00218 0.00000 -0.01736 -0.01666 2.60976 D11 0.46378 -0.01251 0.00000 -0.03502 -0.03496 0.42882 D12 -1.78719 -0.03384 0.00000 -0.09986 -0.09894 -1.88614 D13 2.33170 -0.01139 0.00000 -0.02764 -0.02810 2.30359 D14 -2.96051 0.01399 0.00000 0.04569 0.04583 -2.91467 D15 1.07170 -0.00734 0.00000 -0.01915 -0.01815 1.05355 D16 -1.09259 0.01511 0.00000 0.05307 0.05269 -1.03990 D17 -0.00251 -0.00061 0.00000 -0.00093 -0.00099 -0.00350 D18 -2.59507 0.00892 0.00000 -0.00311 -0.00433 -2.59941 D19 1.82100 0.00179 0.00000 0.00123 0.00060 1.82160 D20 2.59252 -0.00959 0.00000 0.00220 0.00345 2.59598 D21 -0.00004 -0.00006 0.00000 0.00002 0.00011 0.00007 D22 -1.86715 -0.00720 0.00000 0.00436 0.00504 -1.86211 D23 -1.82378 -0.00235 0.00000 -0.00213 -0.00155 -1.82533 D24 1.86684 0.00718 0.00000 -0.00431 -0.00489 1.86195 D25 -0.00027 0.00004 0.00000 0.00003 0.00004 -0.00023 D26 -0.61136 -0.04059 0.00000 -0.07332 -0.07366 -0.68502 D27 1.30174 -0.01996 0.00000 -0.02906 -0.02928 1.27246 D28 -3.03439 -0.01648 0.00000 -0.01918 -0.01946 -3.05385 D29 1.19656 -0.01692 0.00000 -0.04101 -0.04144 1.15511 D30 3.10965 0.00371 0.00000 0.00326 0.00294 3.11260 D31 -1.22648 0.00719 0.00000 0.01313 0.01276 -1.21371 D32 3.10796 -0.01000 0.00000 -0.01711 -0.01709 3.09088 D33 -1.26212 0.01063 0.00000 0.02716 0.02730 -1.23482 D34 0.68493 0.01411 0.00000 0.03703 0.03712 0.72205 D35 0.58697 0.04091 0.00000 0.07487 0.07521 0.66218 D36 -1.31403 0.02007 0.00000 0.02992 0.03012 -1.28392 D37 3.03186 0.01706 0.00000 0.02013 0.02036 3.05222 D38 -1.20991 0.01686 0.00000 0.04118 0.04164 -1.16827 D39 -3.11092 -0.00398 0.00000 -0.00377 -0.00345 -3.11437 D40 1.23498 -0.00699 0.00000 -0.01356 -0.01321 1.22177 D41 -3.10738 0.00988 0.00000 0.01672 0.01675 -3.09062 D42 1.27481 -0.01096 0.00000 -0.02822 -0.02834 1.24647 D43 -0.66248 -0.01397 0.00000 -0.03802 -0.03809 -0.70058 D44 -1.23403 0.00054 0.00000 0.01221 0.01185 -1.22218 D45 -3.11306 0.00176 0.00000 0.01509 0.01519 -3.09788 D46 0.73306 -0.00180 0.00000 -0.03175 -0.03132 0.70173 D47 1.96728 -0.00423 0.00000 -0.01478 -0.01547 1.95181 D48 0.08825 -0.00300 0.00000 -0.01190 -0.01213 0.07612 D49 -2.34881 -0.00656 0.00000 -0.05874 -0.05864 -2.40746 D50 0.00042 0.00005 0.00000 0.00037 0.00041 0.00083 D51 -3.07378 -0.00668 0.00000 -0.03398 -0.03317 -3.10695 D52 3.07370 0.00656 0.00000 0.03363 0.03288 3.10658 D53 -0.00050 -0.00018 0.00000 -0.00072 -0.00070 -0.00119 D54 -0.94515 0.00147 0.00000 0.00211 0.00242 -0.94272 D55 -2.95468 -0.00370 0.00000 -0.00875 -0.00842 -2.96309 D56 1.25881 -0.00196 0.00000 -0.00473 -0.00421 1.25460 D57 -2.93548 0.00898 0.00000 0.04536 0.04512 -2.89035 D58 1.33818 0.00382 0.00000 0.03450 0.03428 1.37246 D59 -0.73152 0.00555 0.00000 0.03851 0.03849 -0.69303 D60 0.92424 0.00012 0.00000 -0.01055 -0.01061 0.91363 D61 -1.08529 -0.00504 0.00000 -0.02141 -0.02145 -1.10674 D62 3.12819 -0.00331 0.00000 -0.01740 -0.01724 3.11095 D63 1.29025 -0.00253 0.00000 -0.01637 -0.01601 1.27424 D64 -1.91023 0.00245 0.00000 0.01160 0.01232 -1.89791 D65 3.11361 -0.00156 0.00000 -0.01545 -0.01555 3.09806 D66 -0.08688 0.00342 0.00000 0.01252 0.01279 -0.07409 D67 -0.73459 0.00172 0.00000 0.03082 0.03041 -0.70418 D68 2.34811 0.00670 0.00000 0.05879 0.05875 2.40686 D69 -1.31681 0.00326 0.00000 0.00686 0.00631 -1.31051 D70 0.88728 -0.00021 0.00000 -0.00034 -0.00067 0.88661 D71 2.89658 0.00490 0.00000 0.01047 0.01012 2.90670 D72 0.73192 -0.00562 0.00000 -0.03860 -0.03859 0.69333 D73 2.93601 -0.00909 0.00000 -0.04580 -0.04557 2.89044 D74 -1.33787 -0.00398 0.00000 -0.03499 -0.03478 -1.37265 D75 -3.12993 0.00287 0.00000 0.01682 0.01666 -3.11327 D76 -0.92584 -0.00060 0.00000 0.00962 0.00968 -0.91616 D77 1.08347 0.00451 0.00000 0.02043 0.02047 1.10394 D78 0.00118 0.00029 0.00000 0.00071 0.00069 0.00186 D79 -2.08115 -0.00433 0.00000 -0.01507 -0.01501 -2.09616 D80 2.00172 0.00130 0.00000 0.00088 0.00078 2.00250 D81 2.08203 0.00463 0.00000 0.01613 0.01604 2.09807 D82 -0.00030 0.00001 0.00000 0.00034 0.00034 0.00005 D83 -2.20061 0.00564 0.00000 0.01630 0.01613 -2.18448 D84 -2.00094 -0.00100 0.00000 -0.00002 0.00006 -2.00088 D85 2.19992 -0.00562 0.00000 -0.01580 -0.01563 2.18429 D86 -0.00039 0.00002 0.00000 0.00015 0.00015 -0.00024 Item Value Threshold Converged? Maximum Force 0.104318 0.000450 NO RMS Force 0.017670 0.000300 NO Maximum Displacement 0.151911 0.001800 NO RMS Displacement 0.029906 0.001200 NO Predicted change in Energy=-7.054491D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.749742 1.085356 -0.228005 2 8 0 -2.592178 0.029166 -0.244519 3 6 0 -1.752662 -1.029259 -0.231528 4 6 0 -0.595817 -0.718357 -1.139388 5 6 0 -0.590839 0.775284 -1.134569 6 1 0 -0.233433 -1.028132 -2.099155 7 1 0 -0.225942 1.084036 -2.093728 8 8 0 -2.089591 -2.050307 0.285116 9 8 0 -2.086328 2.107428 0.286854 10 6 0 0.734092 -0.839344 1.457911 11 6 0 1.187999 -1.308832 0.225887 12 6 0 1.186252 1.232569 0.226902 13 6 0 0.733180 0.766345 1.460014 14 1 0 0.476387 -1.515490 2.243387 15 1 0 1.139926 -2.391032 0.226929 16 1 0 1.138313 2.315010 0.227553 17 1 0 0.474367 1.442365 2.245143 18 6 0 2.318963 -0.839982 -0.715637 19 1 0 2.157564 -1.321774 -1.668650 20 1 0 3.231983 -1.223689 -0.280350 21 6 0 2.316621 0.766181 -0.716218 22 1 0 2.153689 1.245582 -1.670081 23 1 0 3.227820 1.154290 -0.281269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.351114 0.000000 3 C 2.114620 1.351007 0.000000 4 C 2.327132 2.311934 1.503050 0.000000 5 C 1.503682 2.313923 2.328452 1.493657 0.000000 6 H 3.204252 3.181389 2.407507 1.071651 2.076169 7 H 2.408919 3.182986 3.203854 2.072726 1.071664 8 O 3.195493 2.203931 1.192888 2.456555 3.499390 9 O 1.192896 2.203955 3.196695 3.498693 2.455919 10 C 3.565980 3.836228 3.012344 2.920489 3.329177 11 C 3.816868 4.037482 2.989126 2.322636 3.059191 12 C 2.974673 3.993364 3.736742 2.974665 2.284900 13 C 3.019285 3.808790 3.502131 3.275281 2.912897 14 H 4.222302 4.241666 3.366049 3.637061 4.218674 15 H 4.543393 4.473055 3.229810 2.770824 3.856784 16 H 3.171821 4.400512 4.444393 3.751940 2.686280 17 H 3.345232 4.195146 4.147588 4.155606 3.605844 18 C 4.527590 5.009659 4.104670 2.947931 3.354331 19 H 4.810070 5.139381 4.176213 2.867985 3.498088 20 H 5.491086 5.957498 4.988674 3.955422 4.397676 21 C 4.107984 4.986181 4.474102 3.296243 2.937418 22 H 4.164377 5.102466 4.743829 3.420303 2.835558 23 H 4.978325 5.927869 5.438342 4.343199 3.931148 6 7 8 9 10 6 H 0.000000 7 H 2.112189 0.000000 8 O 3.189814 4.353871 0.000000 9 O 4.354078 3.189912 4.157736 0.000000 10 C 3.691132 4.151529 3.288627 4.243773 0.000000 11 C 2.739540 3.620174 3.360936 4.732417 1.394394 12 C 3.540736 2.720603 4.638083 3.388031 2.452071 13 C 4.101484 3.694581 4.157157 3.335332 1.605690 14 H 4.427079 5.105034 3.271865 4.849852 1.067969 15 H 3.025603 4.396265 3.247962 5.536104 2.021820 16 H 4.297890 2.960547 5.429427 3.231860 3.409857 17 H 5.047500 4.409607 4.755454 3.291559 2.427630 18 C 2.909337 3.475273 4.679930 5.394331 2.690005 19 H 2.447126 3.413168 4.731415 5.796037 3.469062 20 H 3.918597 4.535547 5.414998 6.300992 3.067366 21 C 3.410989 2.909157 5.324470 4.710738 3.131924 22 H 3.324489 2.422441 5.717614 4.748697 4.018272 23 H 4.477493 3.901079 6.234188 5.428757 3.635657 11 12 13 14 15 11 C 0.000000 12 C 2.541402 0.000000 13 C 2.456886 1.393989 0.000000 14 H 2.149280 3.481659 2.426188 0.000000 15 H 1.083268 3.623897 3.413938 2.296293 0.000000 16 H 3.624183 1.083502 2.020262 4.378866 4.706043 17 H 3.486510 2.150371 1.067902 2.957857 4.383046 18 C 1.544464 2.543006 3.135036 3.550665 2.164328 19 H 2.128261 3.325843 4.022145 4.262384 2.402524 20 H 2.107462 3.236591 3.637735 3.748027 2.448821 21 C 2.543035 1.544256 2.691333 4.165543 3.498876 22 H 3.324498 2.129471 3.470593 5.074653 4.225083 23 H 3.238062 2.105318 3.066887 4.590425 4.145706 16 17 18 19 20 16 H 0.000000 17 H 2.296302 0.000000 18 C 3.498216 4.168677 0.000000 19 H 4.226187 5.078523 1.080002 0.000000 20 H 4.142923 4.592430 1.081810 1.758230 0.000000 21 C 2.162865 3.552575 1.606165 2.300430 2.233261 22 H 2.403265 4.264719 2.299534 2.567359 3.031728 23 H 2.443810 3.747966 2.234238 3.033342 2.377983 21 22 23 21 C 0.000000 22 H 1.079920 0.000000 23 H 1.081709 1.758093 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.595394 -1.034280 -0.171870 2 8 0 2.399931 0.050536 -0.209325 3 6 0 1.523794 1.078910 -0.202188 4 6 0 0.370909 0.715833 -1.095604 5 6 0 0.418589 -0.776874 -1.071832 6 1 0 -0.010344 1.000221 -2.055919 7 1 0 0.056618 -1.110659 -2.023687 8 8 0 1.828947 2.117772 0.298440 9 8 0 1.972157 -2.037141 0.352840 10 6 0 -0.940211 0.823719 1.511805 11 6 0 -1.420877 1.260964 0.278067 12 6 0 -1.329602 -1.278581 0.311238 13 6 0 -0.882722 -0.780785 1.534227 14 1 0 -0.699787 1.518626 2.286311 15 1 0 -1.410947 2.344108 0.264977 16 1 0 -1.243560 -2.358572 0.325161 17 1 0 -0.593562 -1.437063 2.325492 18 6 0 -2.542622 0.740523 -0.647243 19 1 0 -2.406437 1.215286 -1.607690 20 1 0 -3.464842 1.097547 -0.208658 21 6 0 -2.483709 -0.864440 -0.627512 22 1 0 -2.312142 -1.350153 -1.576656 23 1 0 -3.376925 -1.278632 -0.179511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2727389 0.7774782 0.6340769 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 803.7325883664 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.40D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001248 0.003535 0.000493 Ang= -0.43 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.456008933 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0031 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 -0.009474014 0.100328702 -0.042828567 2 8 -0.000663599 0.000462938 0.031266617 3 6 -0.009445946 -0.100260047 -0.043667223 4 6 0.017824443 0.111907896 0.018593616 5 6 0.019534031 -0.118359528 0.020843960 6 1 -0.006693622 -0.036945478 0.012573243 7 1 -0.005842699 0.037341445 0.012931889 8 8 0.010845688 -0.002351121 0.005836761 9 8 0.011216980 0.002410037 0.006016202 10 6 0.032014509 0.115095890 -0.033630707 11 6 -0.014350776 -0.048960511 0.021449633 12 6 -0.014509010 0.055386952 0.021049097 13 6 0.032126857 -0.115720497 -0.033520621 14 1 -0.012503660 0.005980293 0.000179147 15 1 -0.002793327 0.000008766 -0.009852596 16 1 -0.001375282 0.000182372 -0.008889589 17 1 -0.012173317 -0.006020090 0.000254133 18 6 -0.023210748 0.032368770 0.015740264 19 1 0.003960318 0.007275769 -0.003400457 20 1 0.002398430 0.002406655 -0.001702734 21 6 -0.023279505 -0.032828011 0.015715855 22 1 0.003955180 -0.007113230 -0.003284164 23 1 0.002439070 -0.002597973 -0.001673756 ------------------------------------------------------------------- Cartesian Forces: Max 0.118359528 RMS 0.037821414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084069999 RMS 0.013188304 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 --- -0.14685 0.00325 0.00358 0.00382 0.00571 Eigenvalues --- 0.01050 0.01130 0.01213 0.02025 0.02392 Eigenvalues --- 0.02732 0.02827 0.02952 0.03600 0.03720 Eigenvalues --- 0.04256 0.04452 0.04868 0.05377 0.05596 Eigenvalues --- 0.05919 0.06853 0.06980 0.07430 0.07470 Eigenvalues --- 0.07740 0.07822 0.09596 0.09894 0.10139 Eigenvalues --- 0.10847 0.12785 0.13752 0.14472 0.15889 Eigenvalues --- 0.15982 0.19751 0.20444 0.20657 0.22928 Eigenvalues --- 0.24088 0.24398 0.24575 0.25599 0.28177 Eigenvalues --- 0.28326 0.30067 0.31010 0.33452 0.35509 Eigenvalues --- 0.35521 0.35777 0.35793 0.35804 0.35811 Eigenvalues --- 0.36024 0.36035 0.37107 0.37110 0.55942 Eigenvalues --- 0.58719 1.10349 1.113881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R13 R7 R12 1 0.58683 0.57057 0.26306 -0.20274 -0.18937 R17 D20 D18 A4 D49 1 -0.18805 0.08928 -0.08851 -0.08221 -0.07911 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.15964 -0.02093 -0.04137 -0.14685 2 R2 -0.02264 0.00048 0.00081 0.00325 3 R3 0.00576 -0.01573 0.00296 0.00358 4 R4 0.15963 -0.01979 -0.03681 0.00382 5 R5 -0.02332 0.00030 0.00109 0.00571 6 R6 0.00573 -0.01562 0.00112 0.01050 7 R7 -0.07285 -0.20274 -0.03499 0.01130 8 R8 -0.01660 -0.00425 0.00082 0.01213 9 R9 0.02621 0.58683 -0.00028 0.02025 10 R10 -0.01654 -0.00369 -0.06887 0.02392 11 R11 0.01988 0.57057 -0.00304 0.02732 12 R12 -0.19331 -0.18937 -0.00674 0.02827 13 R13 -0.34594 0.26306 -0.00771 0.02952 14 R14 -0.00492 0.00055 0.00125 0.03600 15 R15 0.00574 0.00395 -0.00201 0.03720 16 R16 -0.08767 -0.01527 -0.00463 0.04256 17 R17 -0.19415 -0.18805 -0.03928 0.04452 18 R18 0.00613 0.00367 -0.00069 0.04868 19 R19 -0.08800 -0.01485 0.01126 0.05377 20 R20 -0.00502 0.00060 -0.00093 0.05596 21 R21 -0.00662 0.00059 0.00378 0.05919 22 R22 0.00037 -0.00112 0.00075 0.06853 23 R23 -0.17932 0.00569 -0.00187 0.06980 24 R24 -0.00675 0.00049 -0.01756 0.07430 25 R25 0.00020 -0.00092 -0.02289 0.07470 26 A1 -0.12215 0.01751 0.00322 0.07740 27 A2 0.13504 -0.04637 0.00335 0.07822 28 A3 0.02362 0.02593 0.05877 0.09596 29 A4 0.15801 -0.08221 0.02757 0.09894 30 A5 -0.12332 0.01823 0.00741 0.10139 31 A6 0.13462 -0.04761 0.00287 0.10847 32 A7 0.02510 0.02629 0.00118 0.12785 33 A8 0.10570 0.00664 -0.00086 0.13752 34 A9 -0.09363 0.07151 -0.01280 0.14472 35 A10 -0.02072 -0.03547 0.01301 0.15889 36 A11 0.03699 -0.01843 -0.00008 0.15982 37 A12 -0.00747 0.00352 -0.00053 0.19751 38 A13 -0.02100 -0.04398 -0.05803 0.20444 39 A14 0.10414 0.00777 -0.02176 0.20657 40 A15 -0.09189 0.07187 -0.00176 0.22928 41 A16 -0.01599 -0.03359 -0.02772 0.24088 42 A17 0.03321 -0.01897 0.00060 0.24398 43 A18 0.00633 -0.00861 -0.00030 0.24575 44 A19 -0.02291 -0.04065 -0.01917 0.25599 45 A20 0.08465 -0.01878 -0.00001 0.28177 46 A21 -0.00526 0.01651 -0.00012 0.28326 47 A22 -0.07750 0.00228 -0.00631 0.30067 48 A23 -0.01967 -0.01097 -0.05453 0.31010 49 A24 -0.03097 -0.00258 0.01999 0.33452 50 A25 -0.00289 -0.06118 0.00001 0.35509 51 A26 0.10630 -0.00346 -0.00287 0.35521 52 A27 -0.09564 0.05877 -0.00053 0.35777 53 A28 0.02116 -0.00811 -0.00460 0.35793 54 A29 -0.01617 -0.00567 0.00025 0.35804 55 A30 -0.02505 -0.01811 -0.00432 0.35811 56 A31 -0.00402 -0.05775 0.00005 0.36024 57 A32 0.10457 -0.00249 0.00390 0.36035 58 A33 -0.09305 0.05804 -0.00014 0.37107 59 A34 0.01967 -0.00755 -0.00196 0.37110 60 A35 0.08009 -0.02041 0.00077 0.55942 61 A36 -0.07516 0.00295 0.05461 0.58719 62 A37 -0.00309 0.01757 0.00002 1.10349 63 A38 0.02552 0.01054 0.00642 1.11388 64 A39 -0.00224 -0.02490 0.000001000.00000 65 A40 0.02967 0.00766 0.000001000.00000 66 A41 0.01543 0.00140 0.000001000.00000 67 A42 -0.04047 0.00544 0.000001000.00000 68 A43 -0.02245 -0.00290 0.000001000.00000 69 A44 0.02979 0.00765 0.000001000.00000 70 A45 0.02711 0.01016 0.000001000.00000 71 A46 -0.00426 -0.02474 0.000001000.00000 72 A47 -0.04173 0.00556 0.000001000.00000 73 A48 -0.02099 -0.00269 0.000001000.00000 74 A49 0.01547 0.00129 0.000001000.00000 75 D1 -0.13963 0.02156 0.000001000.00000 76 D2 0.04392 0.01066 0.000001000.00000 77 D3 0.11129 -0.03597 0.000001000.00000 78 D4 0.23403 0.03197 0.000001000.00000 79 D5 0.08128 -0.01984 0.000001000.00000 80 D6 -0.11210 -0.01315 0.000001000.00000 81 D7 0.01063 0.05479 0.000001000.00000 82 D8 -0.14212 0.00299 0.000001000.00000 83 D9 0.13797 -0.02141 0.000001000.00000 84 D10 -0.04878 -0.00938 0.000001000.00000 85 D11 -0.10622 0.03511 0.000001000.00000 86 D12 -0.23667 -0.03301 0.000001000.00000 87 D13 -0.09221 0.03060 0.000001000.00000 88 D14 0.12067 0.01093 0.000001000.00000 89 D15 -0.00978 -0.05719 0.000001000.00000 90 D16 0.13468 0.00642 0.000001000.00000 91 D17 -0.00338 0.00054 0.000001000.00000 92 D18 -0.00271 -0.08851 0.000001000.00000 93 D19 0.00962 -0.03521 0.000001000.00000 94 D20 -0.00011 0.08928 0.000001000.00000 95 D21 0.00055 0.00024 0.000001000.00000 96 D22 0.01288 0.05354 0.000001000.00000 97 D23 -0.01295 0.03541 0.000001000.00000 98 D24 -0.01228 -0.05364 0.000001000.00000 99 D25 0.00005 -0.00034 0.000001000.00000 100 D26 -0.18654 0.02750 0.000001000.00000 101 D27 -0.08857 0.01953 0.000001000.00000 102 D28 -0.07431 -0.00769 0.000001000.00000 103 D29 -0.08243 0.02419 0.000001000.00000 104 D30 0.01554 0.01622 0.000001000.00000 105 D31 0.02979 -0.01100 0.000001000.00000 106 D32 -0.05224 -0.01005 0.000001000.00000 107 D33 0.04573 -0.01801 0.000001000.00000 108 D34 0.05999 -0.04524 0.000001000.00000 109 D35 0.18939 -0.02856 0.000001000.00000 110 D36 0.09062 -0.01911 0.000001000.00000 111 D37 0.07677 0.00658 0.000001000.00000 112 D38 0.08210 -0.02539 0.000001000.00000 113 D39 -0.01667 -0.01594 0.000001000.00000 114 D40 -0.03052 0.00974 0.000001000.00000 115 D41 0.05165 0.00975 0.000001000.00000 116 D42 -0.04712 0.01920 0.000001000.00000 117 D43 -0.06097 0.04488 0.000001000.00000 118 D44 0.01458 -0.00936 0.000001000.00000 119 D45 0.02458 -0.00094 0.000001000.00000 120 D46 -0.06143 -0.07846 0.000001000.00000 121 D47 -0.03978 -0.01001 0.000001000.00000 122 D48 -0.02978 -0.00159 0.000001000.00000 123 D49 -0.11580 -0.07911 0.000001000.00000 124 D50 0.00098 0.00294 0.000001000.00000 125 D51 -0.06338 -0.00123 0.000001000.00000 126 D52 0.06326 0.00395 0.000001000.00000 127 D53 -0.00109 -0.00022 0.000001000.00000 128 D54 0.01195 0.00041 0.000001000.00000 129 D55 -0.01614 0.00582 0.000001000.00000 130 D56 -0.00342 0.01814 0.000001000.00000 131 D57 0.09110 0.05017 0.000001000.00000 132 D58 0.06301 0.05558 0.000001000.00000 133 D59 0.07573 0.06789 0.000001000.00000 134 D60 -0.01791 -0.02940 0.000001000.00000 135 D61 -0.04600 -0.02399 0.000001000.00000 136 D62 -0.03327 -0.01168 0.000001000.00000 137 D63 -0.02256 0.01660 0.000001000.00000 138 D64 0.03376 0.02011 0.000001000.00000 139 D65 -0.02458 -0.00634 0.000001000.00000 140 D66 0.03173 -0.00283 0.000001000.00000 141 D67 0.05961 0.07281 0.000001000.00000 142 D68 0.11593 0.07632 0.000001000.00000 143 D69 0.00690 -0.02796 0.000001000.00000 144 D70 -0.00887 -0.01027 0.000001000.00000 145 D71 0.01897 -0.01595 0.000001000.00000 146 D72 -0.07599 -0.06475 0.000001000.00000 147 D73 -0.09176 -0.04707 0.000001000.00000 148 D74 -0.06392 -0.05275 0.000001000.00000 149 D75 0.03112 0.01655 0.000001000.00000 150 D76 0.01534 0.03424 0.000001000.00000 151 D77 0.04318 0.02856 0.000001000.00000 152 D78 0.00163 -0.00047 0.000001000.00000 153 D79 -0.02870 -0.02308 0.000001000.00000 154 D80 0.00241 -0.02706 0.000001000.00000 155 D81 0.03068 0.02256 0.000001000.00000 156 D82 0.00035 -0.00005 0.000001000.00000 157 D83 0.03146 -0.00403 0.000001000.00000 158 D84 -0.00070 0.02640 0.000001000.00000 159 D85 -0.03103 0.00378 0.000001000.00000 160 D86 0.00008 -0.00019 0.000001000.00000 RFO step: Lambda0=1.085183336D-02 Lambda=-1.18229137D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.02579664 RMS(Int)= 0.00100766 Iteration 2 RMS(Cart)= 0.00102119 RMS(Int)= 0.00054751 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00054751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55324 0.03790 0.00000 0.03077 0.03065 2.58389 R2 2.84155 -0.00270 0.00000 -0.00474 -0.00471 2.83684 R3 2.25425 0.00150 0.00000 -0.00525 -0.00525 2.24899 R4 2.55303 0.03806 0.00000 0.03147 0.03139 2.58443 R5 2.84035 -0.00300 0.00000 -0.00530 -0.00527 2.83508 R6 2.25423 0.00148 0.00000 -0.00526 -0.00526 2.24898 R7 2.82260 -0.01837 0.00000 -0.10465 -0.10517 2.71743 R8 2.02513 -0.00284 0.00000 -0.00300 -0.00300 2.02212 R9 4.38915 -0.01592 0.00000 0.09926 0.09906 4.48820 R10 2.02515 -0.00281 0.00000 -0.00280 -0.00280 2.02235 R11 4.31783 -0.01563 0.00000 0.09521 0.09511 4.41294 R12 2.63502 -0.02331 0.00000 -0.04284 -0.04255 2.59247 R13 3.03431 -0.08407 0.00000 -0.14469 -0.14392 2.89039 R14 2.01817 -0.00064 0.00000 0.00005 0.00005 2.01821 R15 2.04708 0.00011 0.00000 -0.00127 -0.00127 2.04581 R16 2.91861 -0.01600 0.00000 -0.02310 -0.02314 2.89547 R17 2.63426 -0.02345 0.00000 -0.04266 -0.04238 2.59188 R18 2.04752 0.00024 0.00000 -0.00105 -0.00105 2.04647 R19 2.91822 -0.01600 0.00000 -0.02332 -0.02335 2.89487 R20 2.01804 -0.00067 0.00000 -0.00002 -0.00002 2.01802 R21 2.04091 -0.00084 0.00000 0.00009 0.00009 2.04100 R22 2.04432 0.00049 0.00000 0.00121 0.00121 2.04554 R23 3.03521 -0.03279 0.00000 -0.04114 -0.04126 2.99395 R24 2.04075 -0.00085 0.00000 0.00007 0.00007 2.04082 R25 2.04413 0.00045 0.00000 0.00120 0.00120 2.04534 A1 1.88807 -0.01791 0.00000 -0.02174 -0.02226 1.86581 A2 2.09338 0.01886 0.00000 0.01687 0.01666 2.11004 A3 2.28412 0.00219 0.00000 0.01282 0.01267 2.29679 A4 1.79759 0.01285 0.00000 0.01442 0.01426 1.81185 A5 1.88642 -0.01821 0.00000 -0.02181 -0.02234 1.86408 A6 2.09350 0.01879 0.00000 0.01622 0.01599 2.10949 A7 2.28636 0.00256 0.00000 0.01354 0.01337 2.29972 A8 1.77978 0.01814 0.00000 0.03222 0.03244 1.81221 A9 2.40599 -0.02207 0.00000 -0.03896 -0.04077 2.36522 A10 1.75532 -0.00411 0.00000 -0.01522 -0.01616 1.73916 A11 1.86588 0.00785 0.00000 0.03633 0.03722 1.90310 A12 1.82324 -0.00108 0.00000 0.00830 0.00807 1.83131 A13 1.76527 0.00263 0.00000 -0.02010 -0.02140 1.74387 A14 1.77786 0.01763 0.00000 0.03194 0.03217 1.81002 A15 2.40777 -0.02174 0.00000 -0.03796 -0.03977 2.36800 A16 1.77105 -0.00338 0.00000 -0.01447 -0.01560 1.75545 A17 1.86121 0.00757 0.00000 0.03524 0.03613 1.89734 A18 1.77690 0.00162 0.00000 0.01388 0.01371 1.79061 A19 1.78321 0.00212 0.00000 -0.02020 -0.02161 1.76160 A20 1.91563 0.01568 0.00000 0.04203 0.04278 1.95841 A21 2.11207 -0.00016 0.00000 0.00198 0.00140 2.11346 A22 2.25494 -0.01532 0.00000 -0.04305 -0.04364 2.21130 A23 1.75561 -0.00391 0.00000 -0.01293 -0.01414 1.74147 A24 1.79308 -0.00347 0.00000 -0.00634 -0.00625 1.78683 A25 1.69802 0.00719 0.00000 -0.01417 -0.01512 1.68290 A26 1.89765 0.01802 0.00000 0.04696 0.04736 1.94502 A27 2.31147 -0.02077 0.00000 -0.04395 -0.04455 2.26692 A28 1.91384 0.00270 0.00000 0.01878 0.01890 1.93274 A29 1.77968 -0.00366 0.00000 -0.01137 -0.01270 1.76698 A30 1.73745 -0.00172 0.00000 -0.00409 -0.00403 1.73342 A31 1.71626 0.00686 0.00000 -0.01444 -0.01542 1.70084 A32 1.89570 0.01778 0.00000 0.04721 0.04761 1.94331 A33 2.31467 -0.02051 0.00000 -0.04378 -0.04438 2.27029 A34 1.91184 0.00259 0.00000 0.01853 0.01865 1.93049 A35 1.91040 0.01515 0.00000 0.04137 0.04211 1.95251 A36 2.25769 -0.01503 0.00000 -0.04269 -0.04330 2.21439 A37 2.11462 0.00007 0.00000 0.00228 0.00168 2.11629 A38 1.86824 0.00408 0.00000 0.01514 0.01523 1.88347 A39 1.83906 0.00054 0.00000 -0.00541 -0.00539 1.83366 A40 1.87834 0.00342 0.00000 0.01611 0.01624 1.89458 A41 1.89965 0.00116 0.00000 -0.00077 -0.00087 1.89877 A42 2.03260 -0.00610 0.00000 -0.01723 -0.01737 2.01523 A43 1.93485 -0.00220 0.00000 -0.00577 -0.00595 1.92890 A44 1.87849 0.00349 0.00000 0.01582 0.01595 1.89444 A45 1.87018 0.00423 0.00000 0.01535 0.01541 1.88559 A46 1.83658 0.00032 0.00000 -0.00550 -0.00546 1.83112 A47 2.03137 -0.00625 0.00000 -0.01748 -0.01761 2.01376 A48 1.93630 -0.00208 0.00000 -0.00535 -0.00555 1.93075 A49 1.89967 0.00119 0.00000 -0.00074 -0.00084 1.89883 D1 0.70541 -0.01644 0.00000 -0.04559 -0.04579 0.65962 D2 -2.61557 -0.00080 0.00000 -0.00451 -0.00474 -2.62032 D3 -0.42268 0.01096 0.00000 0.02553 0.02565 -0.39703 D4 1.88210 0.02763 0.00000 0.09995 0.09874 1.98084 D5 -2.25237 0.00549 0.00000 0.00631 0.00713 -2.24524 D6 2.92483 -0.00892 0.00000 -0.02150 -0.02136 2.90347 D7 -1.05357 0.00774 0.00000 0.05292 0.05172 -1.00185 D8 1.09513 -0.01440 0.00000 -0.04072 -0.03988 1.05525 D9 -0.70740 0.01629 0.00000 0.04535 0.04554 -0.66186 D10 2.60976 0.00029 0.00000 0.00346 0.00376 2.61352 D11 0.42882 -0.01034 0.00000 -0.02487 -0.02495 0.40387 D12 -1.88614 -0.02785 0.00000 -0.10068 -0.09937 -1.98550 D13 2.30359 -0.00787 0.00000 -0.01194 -0.01276 2.29083 D14 -2.91467 0.00989 0.00000 0.02296 0.02284 -2.89183 D15 1.05355 -0.00762 0.00000 -0.05284 -0.05158 1.00198 D16 -1.03990 0.01235 0.00000 0.03589 0.03503 -1.00487 D17 -0.00350 -0.00046 0.00000 -0.00052 -0.00055 -0.00405 D18 -2.59941 0.00642 0.00000 -0.00933 -0.01082 -2.61022 D19 1.82160 0.00118 0.00000 -0.00340 -0.00409 1.81751 D20 2.59598 -0.00688 0.00000 0.00894 0.01049 2.60646 D21 0.00007 0.00001 0.00000 0.00013 0.00022 0.00029 D22 -1.86211 -0.00524 0.00000 0.00606 0.00694 -1.85517 D23 -1.82533 -0.00157 0.00000 0.00309 0.00375 -1.82157 D24 1.86195 0.00532 0.00000 -0.00572 -0.00651 1.85544 D25 -0.00023 0.00007 0.00000 0.00021 0.00021 -0.00002 D26 -0.68502 -0.03304 0.00000 -0.07538 -0.07544 -0.76046 D27 1.27246 -0.01609 0.00000 -0.03131 -0.03133 1.24113 D28 -3.05385 -0.01192 0.00000 -0.01723 -0.01731 -3.07116 D29 1.15511 -0.01530 0.00000 -0.04369 -0.04398 1.11114 D30 3.11260 0.00165 0.00000 0.00038 0.00013 3.11272 D31 -1.21371 0.00582 0.00000 0.01446 0.01415 -1.19956 D32 3.09088 -0.00625 0.00000 -0.00902 -0.00903 3.08185 D33 -1.23482 0.01070 0.00000 0.03506 0.03507 -1.19975 D34 0.72205 0.01487 0.00000 0.04914 0.04910 0.77114 D35 0.66218 0.03357 0.00000 0.07826 0.07830 0.74048 D36 -1.28392 0.01626 0.00000 0.03262 0.03263 -1.25129 D37 3.05222 0.01232 0.00000 0.01774 0.01779 3.07001 D38 -1.16827 0.01544 0.00000 0.04476 0.04506 -1.12321 D39 -3.11437 -0.00186 0.00000 -0.00087 -0.00061 -3.11498 D40 1.22177 -0.00581 0.00000 -0.01575 -0.01545 1.20632 D41 -3.09062 0.00623 0.00000 0.00903 0.00908 -3.08154 D42 1.24647 -0.01107 0.00000 -0.03661 -0.03659 1.20988 D43 -0.70058 -0.01502 0.00000 -0.05149 -0.05143 -0.75200 D44 -1.22218 0.00274 0.00000 0.01803 0.01749 -1.20469 D45 -3.09788 0.00272 0.00000 0.01613 0.01624 -3.08163 D46 0.70173 -0.00199 0.00000 -0.03969 -0.03935 0.66238 D47 1.95181 -0.00283 0.00000 -0.00968 -0.01046 1.94135 D48 0.07612 -0.00286 0.00000 -0.01157 -0.01171 0.06441 D49 -2.40746 -0.00757 0.00000 -0.06739 -0.06730 -2.47476 D50 0.00083 0.00006 0.00000 0.00098 0.00102 0.00185 D51 -3.10695 -0.00679 0.00000 -0.03277 -0.03186 -3.13881 D52 3.10658 0.00668 0.00000 0.03293 0.03211 3.13869 D53 -0.00119 -0.00017 0.00000 -0.00082 -0.00078 -0.00197 D54 -0.94272 -0.00026 0.00000 -0.00718 -0.00678 -0.94950 D55 -2.96309 -0.00368 0.00000 -0.01061 -0.01011 -2.97321 D56 1.25460 -0.00307 0.00000 -0.00898 -0.00829 1.24631 D57 -2.89035 0.00833 0.00000 0.04810 0.04768 -2.84267 D58 1.37246 0.00490 0.00000 0.04467 0.04435 1.41681 D59 -0.69303 0.00552 0.00000 0.04630 0.04617 -0.64686 D60 0.91363 -0.00044 0.00000 -0.01541 -0.01553 0.89809 D61 -1.10674 -0.00387 0.00000 -0.01884 -0.01886 -1.12561 D62 3.11095 -0.00325 0.00000 -0.01721 -0.01705 3.09391 D63 1.27424 -0.00467 0.00000 -0.02336 -0.02280 1.25144 D64 -1.89791 0.00114 0.00000 0.00602 0.00688 -1.89103 D65 3.09806 -0.00259 0.00000 -0.01798 -0.01809 3.07997 D66 -0.07409 0.00322 0.00000 0.01140 0.01159 -0.06249 D67 -0.70418 0.00196 0.00000 0.03821 0.03788 -0.66630 D68 2.40686 0.00777 0.00000 0.06759 0.06757 2.47442 D69 -1.31051 0.00439 0.00000 0.01182 0.01110 -1.29941 D70 0.88661 0.00153 0.00000 0.00971 0.00927 0.89588 D71 2.90670 0.00494 0.00000 0.01318 0.01265 2.91935 D72 0.69333 -0.00565 0.00000 -0.04632 -0.04619 0.64714 D73 2.89044 -0.00851 0.00000 -0.04844 -0.04802 2.84242 D74 -1.37265 -0.00510 0.00000 -0.04496 -0.04464 -1.41728 D75 -3.11327 0.00290 0.00000 0.01769 0.01753 -3.09575 D76 -0.91616 0.00005 0.00000 0.01557 0.01570 -0.90046 D77 1.10394 0.00346 0.00000 0.01905 0.01908 1.12301 D78 0.00186 0.00020 0.00000 0.00038 0.00036 0.00222 D79 -2.09616 -0.00382 0.00000 -0.02003 -0.01997 -2.11613 D80 2.00250 0.00147 0.00000 -0.00002 -0.00009 2.00241 D81 2.09807 0.00408 0.00000 0.02093 0.02084 2.11891 D82 0.00005 0.00006 0.00000 0.00052 0.00051 0.00056 D83 -2.18448 0.00536 0.00000 0.02052 0.02040 -2.16408 D84 -2.00088 -0.00123 0.00000 0.00074 0.00078 -2.00010 D85 2.18429 -0.00525 0.00000 -0.01967 -0.01955 2.16474 D86 -0.00024 0.00005 0.00000 0.00034 0.00034 0.00010 Item Value Threshold Converged? Maximum Force 0.084070 0.000450 NO RMS Force 0.013188 0.000300 NO Maximum Displacement 0.141746 0.001800 NO RMS Displacement 0.025887 0.001200 NO Predicted change in Energy=-5.018444D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.757260 1.103642 -0.242720 2 8 0 -2.603133 0.029435 -0.229179 3 6 0 -1.761973 -1.048744 -0.248253 4 6 0 -0.619220 -0.691373 -1.152236 5 6 0 -0.612744 0.746601 -1.146143 6 1 0 -0.255998 -1.038090 -2.097164 7 1 0 -0.245916 1.092235 -2.090210 8 8 0 -2.072065 -2.074279 0.269892 9 8 0 -2.064970 2.130339 0.274566 10 6 0 0.767706 -0.800816 1.435078 11 6 0 1.200346 -1.317238 0.240013 12 6 0 1.199240 1.241756 0.241237 13 6 0 0.767809 0.728710 1.437833 14 1 0 0.479782 -1.440481 2.240396 15 1 0 1.138795 -2.398039 0.230482 16 1 0 1.137738 2.322902 0.230831 17 1 0 0.479075 1.368092 2.242952 18 6 0 2.309452 -0.828694 -0.697486 19 1 0 2.159083 -1.293664 -1.660659 20 1 0 3.228066 -1.206698 -0.267415 21 6 0 2.307368 0.755637 -0.698155 22 1 0 2.155147 1.217920 -1.662224 23 1 0 3.224295 1.138259 -0.268835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367336 0.000000 3 C 2.152398 1.367620 0.000000 4 C 2.311804 2.303804 1.500261 0.000000 5 C 1.501189 2.305818 2.313049 1.438002 0.000000 6 H 3.206207 3.184026 2.384648 1.070061 2.053492 7 H 2.386946 3.185821 3.205468 2.049491 1.070182 8 O 3.234355 2.226368 1.190107 2.458788 3.477375 9 O 1.190116 2.226472 3.236003 3.476783 2.458070 10 C 3.580142 3.849886 3.048663 2.937641 3.311018 11 C 3.852418 4.062035 3.014271 2.375054 3.077037 12 C 2.999029 4.018588 3.775549 2.997591 2.335227 13 C 3.056272 3.825070 3.521651 3.263271 2.929706 14 H 4.200332 4.214715 3.372284 3.644026 4.176792 15 H 4.568678 4.483965 3.234848 2.813402 3.853796 16 H 3.176769 4.411998 4.472789 3.753083 2.728548 17 H 3.354056 4.171744 4.131525 4.120067 3.614455 18 C 4.525359 5.008910 4.102040 2.966946 3.349936 19 H 4.805764 5.145719 4.174872 2.887943 3.480004 20 H 5.494702 5.960904 4.992575 3.981215 4.397654 21 C 4.104841 4.986013 4.474118 3.296201 2.954289 22 H 4.163530 5.109535 4.741404 3.406259 2.854769 23 H 4.981743 5.932115 5.444839 4.347477 3.955494 6 7 8 9 10 6 H 0.000000 7 H 2.130360 0.000000 8 O 3.158282 4.351059 0.000000 9 O 4.351600 3.158921 4.204626 0.000000 10 C 3.685241 4.127799 3.323201 4.238220 0.000000 11 C 2.767898 3.650640 3.358970 4.748607 1.371878 12 C 3.575407 2.747085 4.658148 3.383157 2.404906 13 C 4.082397 3.688750 4.157609 3.367846 1.529528 14 H 4.417887 5.069067 3.285804 4.805311 1.067993 15 H 3.035267 4.414188 3.227383 5.547275 2.034669 16 H 4.319529 2.969221 5.444223 3.208790 3.368197 17 H 5.016637 4.402046 4.717118 3.305712 2.332409 18 C 2.929928 3.487055 4.656715 5.369946 2.631651 19 H 2.467483 3.414828 4.715825 5.771613 3.429638 20 H 3.938923 4.547112 5.397480 6.280588 3.019370 21 C 3.427175 2.927520 5.303298 4.685438 3.056761 22 H 3.330522 2.442145 5.695698 4.732130 3.948870 23 H 4.493520 3.919425 6.217882 5.408866 3.563448 11 12 13 14 15 11 C 0.000000 12 C 2.558994 0.000000 13 C 2.409930 1.371564 0.000000 14 H 2.129774 3.421791 2.330764 0.000000 15 H 1.082594 3.640312 3.372222 2.321846 0.000000 16 H 3.640690 1.082945 2.033507 4.316748 4.720941 17 H 3.426806 2.131070 1.067892 2.808575 4.320765 18 C 1.532218 2.529927 3.059698 3.514702 2.166658 19 H 2.128916 3.311625 3.953010 4.249687 2.415998 20 H 2.093167 3.220216 3.564623 3.727846 2.456064 21 C 2.530309 1.531900 2.633137 4.098547 3.489069 22 H 3.310163 2.130140 3.431383 5.010429 4.206004 23 H 3.222540 2.090869 3.019068 4.525318 4.135702 16 17 18 19 20 16 H 0.000000 17 H 2.322527 0.000000 18 C 3.488157 4.101502 0.000000 19 H 4.207188 5.014534 1.080051 0.000000 20 H 4.132287 4.526415 1.082452 1.758243 0.000000 21 C 2.165033 3.516798 1.584332 2.268928 2.209973 22 H 2.416561 4.252314 2.267853 2.511587 2.995901 23 H 2.450870 3.728020 2.211240 2.997682 2.344961 21 22 23 21 C 0.000000 22 H 1.079957 0.000000 23 H 1.082345 1.758112 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.607398 -1.053285 -0.167565 2 8 0 2.415881 0.049414 -0.163331 3 6 0 1.538291 1.097814 -0.196152 4 6 0 0.411163 0.691839 -1.099230 5 6 0 0.454000 -0.745364 -1.077744 6 1 0 0.039073 1.015824 -2.048764 7 1 0 0.102053 -1.113397 -2.019006 8 8 0 1.811480 2.138835 0.311780 9 8 0 1.948606 -2.063260 0.361495 10 6 0 -0.986389 0.781073 1.483137 11 6 0 -1.432934 1.269615 0.281482 12 6 0 -1.344050 -1.287674 0.310134 13 6 0 -0.934033 -0.747439 1.502283 14 1 0 -0.722973 1.438764 2.282302 15 1 0 -1.408466 2.351730 0.260530 16 1 0 -1.245468 -2.366122 0.311475 17 1 0 -0.625932 -1.367944 2.314959 18 6 0 -2.521835 0.733350 -0.653616 19 1 0 -2.384641 1.192953 -1.621322 20 1 0 -3.454150 1.084140 -0.230018 21 6 0 -2.465402 -0.849892 -0.637301 22 1 0 -2.294548 -1.316890 -1.595961 23 1 0 -3.369938 -1.259189 -0.206298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2743578 0.7784398 0.6322960 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.1037705264 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.001105 0.005955 0.000417 Ang= -0.70 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.504620093 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0026 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 -0.007673589 0.073071951 -0.035682976 2 8 0.005480675 0.000371753 0.032230549 3 6 -0.007745601 -0.072795877 -0.036212910 4 6 0.008606052 0.090978568 0.008357990 5 6 0.009713118 -0.096533596 0.009863499 6 1 -0.002635497 -0.034922356 0.013543494 7 1 -0.001946271 0.035432982 0.013944705 8 8 0.006339241 -0.003058459 0.003692762 9 8 0.006719059 0.003059958 0.004005887 10 6 0.023505440 0.082458182 -0.021473522 11 6 -0.004213427 -0.049560890 0.017350614 12 6 -0.004198741 0.055196657 0.017310728 13 6 0.023745536 -0.083233330 -0.021805688 14 1 -0.011851650 0.004200019 -0.000801729 15 1 -0.003016515 0.000999922 -0.007386117 16 1 -0.001907166 -0.000890224 -0.006624669 17 1 -0.011555650 -0.004222015 -0.000718647 18 6 -0.019729017 0.023647701 0.010500356 19 1 0.003822108 0.005576128 -0.002924697 20 1 0.002262840 0.001416557 -0.002447950 21 6 -0.019826513 -0.024168272 0.010540344 22 1 0.003761628 -0.005368708 -0.002808880 23 1 0.002343939 -0.001656651 -0.002453144 ------------------------------------------------------------------- Cartesian Forces: Max 0.096533596 RMS 0.029479122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054667697 RMS 0.009652675 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 --- -0.14043 0.00322 0.00363 0.00520 0.00550 Eigenvalues --- 0.01020 0.01120 0.01136 0.01975 0.02498 Eigenvalues --- 0.02692 0.02900 0.02995 0.03579 0.03666 Eigenvalues --- 0.04242 0.04464 0.04901 0.05370 0.05775 Eigenvalues --- 0.05928 0.06940 0.07099 0.07580 0.07639 Eigenvalues --- 0.07811 0.08054 0.09393 0.09970 0.10266 Eigenvalues --- 0.10866 0.12918 0.13905 0.14201 0.15953 Eigenvalues --- 0.16000 0.19879 0.20391 0.21748 0.23191 Eigenvalues --- 0.24515 0.24572 0.24631 0.25673 0.28222 Eigenvalues --- 0.28404 0.30041 0.31052 0.33598 0.35509 Eigenvalues --- 0.35522 0.35777 0.35793 0.35804 0.35812 Eigenvalues --- 0.36024 0.36047 0.37107 0.37114 0.56186 Eigenvalues --- 0.58742 1.10349 1.114521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R13 R7 R12 1 0.58484 0.56949 0.29837 -0.18891 -0.18657 R17 D20 D18 A4 D46 1 -0.18553 0.08716 -0.08622 -0.08178 -0.07473 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.13780 -0.02010 -0.03289 -0.14043 2 R2 -0.01776 0.00336 0.00009 0.00322 3 R3 0.00081 -0.01414 0.00017 0.00363 4 R4 0.13850 -0.01896 -0.02232 0.00520 5 R5 -0.01837 0.00328 0.00269 0.00550 6 R6 0.00078 -0.01405 -0.00022 0.01020 7 R7 -0.11276 -0.18891 0.02893 0.01120 8 R8 -0.01269 -0.00399 0.00896 0.01136 9 R9 -0.01420 0.58484 -0.00208 0.01975 10 R10 -0.01254 -0.00347 0.05775 0.02498 11 R11 -0.01654 0.56949 0.00013 0.02692 12 R12 -0.15007 -0.18657 -0.00755 0.02900 13 R13 -0.36381 0.29837 0.01125 0.02995 14 R14 -0.00322 0.00110 0.00076 0.03579 15 R15 0.00307 0.00334 -0.00169 0.03666 16 R16 -0.07665 -0.01196 -0.00448 0.04242 17 R17 -0.15052 -0.18553 -0.03016 0.04464 18 R18 0.00345 0.00296 -0.00060 0.04901 19 R19 -0.07692 -0.01155 0.00745 0.05370 20 R20 -0.00333 0.00116 -0.00268 0.05775 21 R21 -0.00432 0.00067 -0.00751 0.05928 22 R22 0.00094 -0.00118 0.00041 0.06940 23 R23 -0.16036 0.01398 0.00194 0.07099 24 R24 -0.00442 0.00059 -0.01588 0.07580 25 R25 0.00082 -0.00099 -0.01457 0.07639 26 A1 -0.10162 0.01921 -0.00540 0.07811 27 A2 0.10800 -0.04701 0.00385 0.08054 28 A3 0.01973 0.02514 0.04594 0.09393 29 A4 0.13859 -0.08178 0.00673 0.09970 30 A5 -0.10233 0.01990 0.00874 0.10266 31 A6 0.10706 -0.04815 -0.00750 0.10866 32 A7 0.02090 0.02548 0.00076 0.12918 33 A8 0.10214 0.00418 0.00097 0.13905 34 A9 -0.12831 0.06969 -0.00628 0.14201 35 A10 -0.01796 -0.03397 0.00870 0.15953 36 A11 0.06118 -0.02171 -0.00007 0.16000 37 A12 0.00365 0.00126 -0.00010 0.19879 38 A13 -0.02276 -0.03887 0.01304 0.20391 39 A14 0.10107 0.00533 -0.03627 0.21748 40 A15 -0.12676 0.07006 -0.00189 0.23191 41 A16 -0.01557 -0.03186 -0.01950 0.24515 42 A17 0.05819 -0.02189 0.00181 0.24572 43 A18 0.01989 -0.01192 0.00158 0.24631 44 A19 -0.02509 -0.03485 -0.01685 0.25673 45 A20 0.09704 -0.02396 0.00005 0.28222 46 A21 -0.00646 0.01499 -0.00008 0.28404 47 A22 -0.09032 0.00895 -0.00158 0.30041 48 A23 -0.02005 -0.00980 -0.03691 0.31052 49 A24 -0.01858 -0.00115 0.01144 0.33598 50 A25 -0.00459 -0.05705 0.00001 0.35509 51 A26 0.11313 -0.01092 -0.00187 0.35522 52 A27 -0.12109 0.06127 -0.00032 0.35777 53 A28 0.03150 -0.01064 -0.00281 0.35793 54 A29 -0.01807 -0.00438 0.00015 0.35804 55 A30 -0.00962 -0.01690 -0.00292 0.35812 56 A31 -0.00639 -0.05340 0.00002 0.36024 57 A32 0.11218 -0.01016 0.00284 0.36047 58 A33 -0.11953 0.06083 -0.00004 0.37107 59 A34 0.03060 -0.01003 -0.00139 0.37114 60 A35 0.09365 -0.02543 0.00053 0.56186 61 A36 -0.08864 0.00947 0.03448 0.58742 62 A37 -0.00496 0.01596 0.00000 1.10349 63 A38 0.02984 0.00817 0.00605 1.11452 64 A39 -0.00120 -0.02339 0.000001000.00000 65 A40 0.03477 0.00612 0.000001000.00000 66 A41 0.00963 0.00218 0.000001000.00000 67 A42 -0.04621 0.00788 0.000001000.00000 68 A43 -0.02142 -0.00376 0.000001000.00000 69 A44 0.03474 0.00611 0.000001000.00000 70 A45 0.03090 0.00774 0.000001000.00000 71 A46 -0.00253 -0.02319 0.000001000.00000 72 A47 -0.04718 0.00805 0.000001000.00000 73 A48 -0.02023 -0.00358 0.000001000.00000 74 A49 0.00971 0.00206 0.000001000.00000 75 D1 -0.16921 0.02646 0.000001000.00000 76 D2 0.00059 0.01212 0.000001000.00000 77 D3 0.12062 -0.03755 0.000001000.00000 78 D4 0.23314 0.02717 0.000001000.00000 79 D5 0.07761 -0.01652 0.000001000.00000 80 D6 -0.08236 -0.01296 0.000001000.00000 81 D7 0.03016 0.05175 0.000001000.00000 82 D8 -0.12537 0.00807 0.000001000.00000 83 D9 0.16794 -0.02611 0.000001000.00000 84 D10 -0.00404 -0.01048 0.000001000.00000 85 D11 -0.11674 0.03623 0.000001000.00000 86 D12 -0.23438 -0.02791 0.000001000.00000 87 D13 -0.09203 0.02797 0.000001000.00000 88 D14 0.08880 0.01018 0.000001000.00000 89 D15 -0.02884 -0.05395 0.000001000.00000 90 D16 0.11351 0.00192 0.000001000.00000 91 D17 -0.00276 0.00082 0.000001000.00000 92 D18 0.01621 -0.08622 0.000001000.00000 93 D19 0.01635 -0.03540 0.000001000.00000 94 D20 -0.01806 0.08716 0.000001000.00000 95 D21 0.00091 0.00012 0.000001000.00000 96 D22 0.00105 0.05094 0.000001000.00000 97 D23 -0.01888 0.03582 0.000001000.00000 98 D24 0.00009 -0.05122 0.000001000.00000 99 D25 0.00023 -0.00040 0.000001000.00000 100 D26 -0.20338 0.03693 0.000001000.00000 101 D27 -0.09481 0.02183 0.000001000.00000 102 D28 -0.06716 -0.00586 0.000001000.00000 103 D29 -0.09938 0.03045 0.000001000.00000 104 D30 0.00919 0.01535 0.000001000.00000 105 D31 0.03684 -0.01234 0.000001000.00000 106 D32 -0.04059 -0.00670 0.000001000.00000 107 D33 0.06798 -0.02180 0.000001000.00000 108 D34 0.09563 -0.04949 0.000001000.00000 109 D35 0.20803 -0.03838 0.000001000.00000 110 D36 0.09741 -0.02156 0.000001000.00000 111 D37 0.06924 0.00471 0.000001000.00000 112 D38 0.10042 -0.03166 0.000001000.00000 113 D39 -0.01020 -0.01484 0.000001000.00000 114 D40 -0.03837 0.01143 0.000001000.00000 115 D41 0.04036 0.00644 0.000001000.00000 116 D42 -0.07025 0.02325 0.000001000.00000 117 D43 -0.09843 0.04953 0.000001000.00000 118 D44 0.03028 -0.01394 0.000001000.00000 119 D45 0.02589 -0.00476 0.000001000.00000 120 D46 -0.04730 -0.07473 0.000001000.00000 121 D47 -0.02740 -0.00742 0.000001000.00000 122 D48 -0.03180 0.00176 0.000001000.00000 123 D49 -0.10499 -0.06821 0.000001000.00000 124 D50 0.00139 0.00250 0.000001000.00000 125 D51 -0.06296 0.00702 0.000001000.00000 126 D52 0.06330 -0.00446 0.000001000.00000 127 D53 -0.00105 0.00007 0.000001000.00000 128 D54 0.00069 0.00189 0.000001000.00000 129 D55 -0.02338 0.00713 0.000001000.00000 130 D56 -0.01476 0.02081 0.000001000.00000 131 D57 0.08040 0.04327 0.000001000.00000 132 D58 0.05632 0.04852 0.000001000.00000 133 D59 0.06495 0.06220 0.000001000.00000 134 D60 -0.01448 -0.02604 0.000001000.00000 135 D61 -0.03856 -0.02079 0.000001000.00000 136 D62 -0.02993 -0.00711 0.000001000.00000 137 D63 -0.04257 0.02205 0.000001000.00000 138 D64 0.01760 0.01781 0.000001000.00000 139 D65 -0.02696 -0.00197 0.000001000.00000 140 D66 0.03321 -0.00621 0.000001000.00000 141 D67 0.04550 0.06995 0.000001000.00000 142 D68 0.10566 0.06571 0.000001000.00000 143 D69 0.02242 -0.03077 0.000001000.00000 144 D70 0.00650 -0.01188 0.000001000.00000 145 D71 0.03043 -0.01741 0.000001000.00000 146 D72 -0.06529 -0.05917 0.000001000.00000 147 D73 -0.08120 -0.04029 0.000001000.00000 148 D74 -0.05727 -0.04581 0.000001000.00000 149 D75 0.02883 0.01209 0.000001000.00000 150 D76 0.01291 0.03098 0.000001000.00000 151 D77 0.03684 0.02545 0.000001000.00000 152 D78 0.00117 -0.00058 0.000001000.00000 153 D79 -0.03324 -0.02077 0.000001000.00000 154 D80 0.00691 -0.02683 0.000001000.00000 155 D81 0.03492 0.02007 0.000001000.00000 156 D82 0.00052 -0.00012 0.000001000.00000 157 D83 0.04066 -0.00618 0.000001000.00000 158 D84 -0.00548 0.02599 0.000001000.00000 159 D85 -0.03989 0.00580 0.000001000.00000 160 D86 0.00026 -0.00026 0.000001000.00000 RFO step: Lambda0=7.321191679D-03 Lambda=-8.44707515D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.583 Iteration 1 RMS(Cart)= 0.02520075 RMS(Int)= 0.00149980 Iteration 2 RMS(Cart)= 0.00150488 RMS(Int)= 0.00085049 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00085048 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58389 0.02575 0.00000 0.02991 0.02983 2.61372 R2 2.83684 -0.00092 0.00000 0.00007 0.00008 2.83692 R3 2.24899 0.00264 0.00000 -0.00303 -0.00303 2.24597 R4 2.58443 0.02597 0.00000 0.03091 0.03085 2.61528 R5 2.83508 -0.00108 0.00000 -0.00021 -0.00018 2.83490 R6 2.24898 0.00259 0.00000 -0.00308 -0.00308 2.24590 R7 2.71743 -0.01136 0.00000 -0.09093 -0.09172 2.62571 R8 2.02212 -0.00154 0.00000 -0.00155 -0.00155 2.02057 R9 4.48820 -0.00935 0.00000 0.10980 0.10949 4.59769 R10 2.02235 -0.00152 0.00000 -0.00141 -0.00141 2.02094 R11 4.41294 -0.00903 0.00000 0.10747 0.10733 4.52027 R12 2.59247 -0.01102 0.00000 -0.02369 -0.02340 2.56908 R13 2.89039 -0.05467 0.00000 -0.10471 -0.10397 2.78642 R14 2.01821 0.00008 0.00000 0.00182 0.00182 2.02003 R15 2.04581 -0.00076 0.00000 -0.00405 -0.00405 2.04176 R16 2.89547 -0.00891 0.00000 -0.01321 -0.01318 2.88229 R17 2.59188 -0.01124 0.00000 -0.02390 -0.02357 2.56831 R18 2.04647 -0.00072 0.00000 -0.00401 -0.00401 2.04246 R19 2.89487 -0.00895 0.00000 -0.01334 -0.01326 2.88161 R20 2.01802 0.00005 0.00000 0.00178 0.00178 2.01980 R21 2.04100 -0.00032 0.00000 0.00093 0.00093 2.04193 R22 2.04554 0.00045 0.00000 0.00151 0.00151 2.04705 R23 2.99395 -0.01785 0.00000 -0.01595 -0.01580 2.97815 R24 2.04082 -0.00032 0.00000 0.00097 0.00097 2.04179 R25 2.04534 0.00043 0.00000 0.00150 0.00150 2.04684 A1 1.86581 -0.01268 0.00000 -0.01920 -0.02020 1.84561 A2 2.11004 0.01295 0.00000 0.01456 0.01433 2.12437 A3 2.29679 0.00179 0.00000 0.01229 0.01213 2.30892 A4 1.81185 0.01123 0.00000 0.02245 0.02220 1.83405 A5 1.86408 -0.01288 0.00000 -0.01923 -0.02022 1.84386 A6 2.10949 0.01287 0.00000 0.01378 0.01354 2.12303 A7 2.29972 0.00204 0.00000 0.01288 0.01271 2.31244 A8 1.81221 0.01294 0.00000 0.03176 0.03194 1.84416 A9 2.36522 -0.01836 0.00000 -0.05287 -0.05570 2.30952 A10 1.73916 -0.00358 0.00000 -0.02124 -0.02260 1.71656 A11 1.90310 0.00915 0.00000 0.05713 0.05838 1.96148 A12 1.83131 0.00038 0.00000 0.01275 0.01257 1.84388 A13 1.74387 -0.00057 0.00000 -0.03167 -0.03390 1.70997 A14 1.81002 0.01263 0.00000 0.03164 0.03187 1.84189 A15 2.36800 -0.01811 0.00000 -0.05214 -0.05508 2.31291 A16 1.75545 -0.00329 0.00000 -0.02161 -0.02322 1.73223 A17 1.89734 0.00896 0.00000 0.05687 0.05818 1.95551 A18 1.79061 0.00253 0.00000 0.01887 0.01878 1.80938 A19 1.76160 -0.00092 0.00000 -0.03147 -0.03400 1.72760 A20 1.95841 0.01256 0.00000 0.04561 0.04646 2.00487 A21 2.11346 -0.00089 0.00000 -0.00343 -0.00413 2.10933 A22 2.21130 -0.01165 0.00000 -0.04203 -0.04270 2.16860 A23 1.74147 -0.00375 0.00000 -0.02173 -0.02323 1.71823 A24 1.78683 -0.00193 0.00000 -0.00321 -0.00289 1.78395 A25 1.68290 0.00309 0.00000 -0.02126 -0.02271 1.66019 A26 1.94502 0.01362 0.00000 0.04579 0.04611 1.99113 A27 2.26692 -0.01642 0.00000 -0.04828 -0.04942 2.21750 A28 1.93274 0.00415 0.00000 0.02966 0.02984 1.96257 A29 1.76698 -0.00373 0.00000 -0.02133 -0.02301 1.74397 A30 1.73342 -0.00043 0.00000 0.00038 0.00068 1.73410 A31 1.70084 0.00279 0.00000 -0.02188 -0.02343 1.67741 A32 1.94331 0.01349 0.00000 0.04624 0.04658 1.98989 A33 2.27029 -0.01625 0.00000 -0.04836 -0.04958 2.22071 A34 1.93049 0.00409 0.00000 0.02981 0.03000 1.96049 A35 1.95251 0.01234 0.00000 0.04593 0.04681 1.99932 A36 2.21439 -0.01155 0.00000 -0.04232 -0.04302 2.17137 A37 2.11629 -0.00079 0.00000 -0.00358 -0.00432 2.11197 A38 1.88347 0.00312 0.00000 0.01412 0.01417 1.89764 A39 1.83366 0.00056 0.00000 -0.00252 -0.00251 1.83115 A40 1.89458 0.00370 0.00000 0.02227 0.02256 1.91714 A41 1.89877 0.00048 0.00000 -0.00371 -0.00387 1.89490 A42 2.01523 -0.00512 0.00000 -0.01905 -0.01931 1.99592 A43 1.92890 -0.00207 0.00000 -0.00891 -0.00923 1.91966 A44 1.89444 0.00371 0.00000 0.02210 0.02246 1.91690 A45 1.88559 0.00320 0.00000 0.01397 0.01398 1.89958 A46 1.83112 0.00044 0.00000 -0.00234 -0.00233 1.82879 A47 2.01376 -0.00521 0.00000 -0.01915 -0.01941 1.99435 A48 1.93075 -0.00199 0.00000 -0.00872 -0.00907 1.92168 A49 1.89883 0.00051 0.00000 -0.00362 -0.00378 1.89505 D1 0.65962 -0.01475 0.00000 -0.06148 -0.06189 0.59772 D2 -2.62032 -0.00144 0.00000 -0.01094 -0.01146 -2.63178 D3 -0.39703 0.00991 0.00000 0.03621 0.03650 -0.36052 D4 1.98084 0.02414 0.00000 0.13172 0.12949 2.11033 D5 -2.24524 0.00490 0.00000 0.01444 0.01574 -2.22950 D6 2.90347 -0.00640 0.00000 -0.02161 -0.02126 2.88220 D7 -1.00185 0.00784 0.00000 0.07390 0.07173 -0.93013 D8 1.05525 -0.01141 0.00000 -0.04338 -0.04203 1.01322 D9 -0.66186 0.01467 0.00000 0.06153 0.06192 -0.59994 D10 2.61352 0.00112 0.00000 0.01076 0.01134 2.62486 D11 0.40387 -0.00952 0.00000 -0.03633 -0.03658 0.36729 D12 -1.98550 -0.02423 0.00000 -0.13159 -0.12931 -2.11481 D13 2.29083 -0.00689 0.00000 -0.02123 -0.02252 2.26832 D14 -2.89183 0.00702 0.00000 0.02176 0.02143 -2.87040 D15 1.00198 -0.00769 0.00000 -0.07351 -0.07130 0.93068 D16 -1.00487 0.00965 0.00000 0.03686 0.03549 -0.96938 D17 -0.00405 -0.00031 0.00000 -0.00011 -0.00013 -0.00418 D18 -2.61022 0.00367 0.00000 -0.01618 -0.01858 -2.62881 D19 1.81751 0.00066 0.00000 -0.00813 -0.00926 1.80825 D20 2.60646 -0.00391 0.00000 0.01649 0.01896 2.62542 D21 0.00029 0.00007 0.00000 0.00041 0.00051 0.00080 D22 -1.85517 -0.00294 0.00000 0.00847 0.00984 -1.84533 D23 -1.82157 -0.00092 0.00000 0.00811 0.00920 -1.81237 D24 1.85544 0.00306 0.00000 -0.00796 -0.00925 1.84618 D25 -0.00002 0.00005 0.00000 0.00009 0.00008 0.00006 D26 -0.76046 -0.02517 0.00000 -0.07581 -0.07545 -0.83591 D27 1.24113 -0.01243 0.00000 -0.03498 -0.03473 1.20640 D28 -3.07116 -0.00762 0.00000 -0.01071 -0.01058 -3.08174 D29 1.11114 -0.01244 0.00000 -0.04564 -0.04579 1.06534 D30 3.11272 0.00029 0.00000 -0.00481 -0.00507 3.10765 D31 -1.19956 0.00510 0.00000 0.01945 0.01908 -1.18049 D32 3.08185 -0.00267 0.00000 0.00831 0.00830 3.09015 D33 -1.19975 0.01006 0.00000 0.04914 0.04902 -1.15073 D34 0.77114 0.01488 0.00000 0.07341 0.07317 0.84432 D35 0.74048 0.02576 0.00000 0.08007 0.07966 0.82014 D36 -1.25129 0.01266 0.00000 0.03694 0.03665 -1.21463 D37 3.07001 0.00788 0.00000 0.01107 0.01091 3.08093 D38 -1.12321 0.01269 0.00000 0.04791 0.04805 -1.07516 D39 -3.11498 -0.00041 0.00000 0.00478 0.00504 -3.10993 D40 1.20632 -0.00519 0.00000 -0.02109 -0.02069 1.18563 D41 -3.08154 0.00266 0.00000 -0.00839 -0.00834 -3.08988 D42 1.20988 -0.01044 0.00000 -0.05153 -0.05135 1.15853 D43 -0.75200 -0.01522 0.00000 -0.07739 -0.07709 -0.82909 D44 -1.20469 0.00322 0.00000 0.01977 0.01882 -1.18588 D45 -3.08163 0.00297 0.00000 0.01952 0.01960 -3.06203 D46 0.66238 -0.00317 0.00000 -0.05059 -0.05030 0.61209 D47 1.94135 -0.00230 0.00000 -0.01316 -0.01419 1.92716 D48 0.06441 -0.00254 0.00000 -0.01341 -0.01341 0.05101 D49 -2.47476 -0.00868 0.00000 -0.08351 -0.08331 -2.55807 D50 0.00185 0.00005 0.00000 0.00053 0.00057 0.00242 D51 -3.13881 -0.00606 0.00000 -0.03598 -0.03505 3.10933 D52 3.13869 0.00598 0.00000 0.03584 0.03498 -3.10951 D53 -0.00197 -0.00013 0.00000 -0.00068 -0.00063 -0.00261 D54 -0.94950 -0.00103 0.00000 -0.01153 -0.01093 -0.96043 D55 -2.97321 -0.00328 0.00000 -0.01249 -0.01173 -2.98494 D56 1.24631 -0.00296 0.00000 -0.01163 -0.01067 1.23564 D57 -2.84267 0.00778 0.00000 0.05682 0.05620 -2.78647 D58 1.41681 0.00553 0.00000 0.05585 0.05540 1.47221 D59 -0.64686 0.00585 0.00000 0.05671 0.05646 -0.59040 D60 0.89809 -0.00089 0.00000 -0.01742 -0.01763 0.88046 D61 -1.12561 -0.00314 0.00000 -0.01838 -0.01843 -1.14404 D62 3.09391 -0.00282 0.00000 -0.01752 -0.01737 3.07653 D63 1.25144 -0.00487 0.00000 -0.02593 -0.02490 1.22654 D64 -1.89103 0.00084 0.00000 0.00822 0.00936 -1.88166 D65 3.07997 -0.00289 0.00000 -0.02097 -0.02105 3.05893 D66 -0.06249 0.00282 0.00000 0.01318 0.01321 -0.04928 D67 -0.66630 0.00319 0.00000 0.05036 0.05006 -0.61624 D68 2.47442 0.00890 0.00000 0.08451 0.08432 2.55874 D69 -1.29941 0.00418 0.00000 0.01598 0.01495 -1.28446 D70 0.89588 0.00220 0.00000 0.01560 0.01493 0.91081 D71 2.91935 0.00446 0.00000 0.01665 0.01582 2.93518 D72 0.64714 -0.00602 0.00000 -0.05743 -0.05715 0.59000 D73 2.84242 -0.00799 0.00000 -0.05782 -0.05717 2.78526 D74 -1.41728 -0.00574 0.00000 -0.05676 -0.05628 -1.47356 D75 -3.09575 0.00258 0.00000 0.01810 0.01795 -3.07780 D76 -0.90046 0.00061 0.00000 0.01771 0.01793 -0.88254 D77 1.12301 0.00286 0.00000 0.01876 0.01882 1.14183 D78 0.00222 0.00014 0.00000 0.00030 0.00028 0.00250 D79 -2.11613 -0.00329 0.00000 -0.02160 -0.02153 -2.13766 D80 2.00241 0.00170 0.00000 0.00532 0.00523 2.00764 D81 2.11891 0.00352 0.00000 0.02262 0.02252 2.14143 D82 0.00056 0.00009 0.00000 0.00072 0.00071 0.00127 D83 -2.16408 0.00508 0.00000 0.02765 0.02747 -2.13661 D84 -2.00010 -0.00150 0.00000 -0.00447 -0.00439 -2.00449 D85 2.16474 -0.00493 0.00000 -0.02637 -0.02620 2.13854 D86 0.00010 0.00006 0.00000 0.00056 0.00056 0.00066 Item Value Threshold Converged? Maximum Force 0.054668 0.000450 NO RMS Force 0.009653 0.000300 NO Maximum Displacement 0.122455 0.001800 NO RMS Displacement 0.025525 0.001200 NO Predicted change in Energy=-4.102845D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.759919 1.124697 -0.257043 2 8 0 -2.602344 0.029468 -0.195306 3 6 0 -1.766999 -1.071763 -0.264554 4 6 0 -0.640189 -0.668572 -1.169116 5 6 0 -0.632362 0.720853 -1.162155 6 1 0 -0.275481 -1.073220 -2.089181 7 1 0 -0.262867 1.124742 -2.080874 8 8 0 -2.049812 -2.102495 0.255143 9 8 0 -2.037447 2.156584 0.263299 10 6 0 0.792588 -0.772620 1.414644 11 6 0 1.214199 -1.342343 0.254517 12 6 0 1.214259 1.268670 0.256177 13 6 0 0.793672 0.701884 1.417635 14 1 0 0.465331 -1.375681 2.234331 15 1 0 1.135108 -2.419774 0.238224 16 1 0 1.135394 2.346472 0.238920 17 1 0 0.465820 1.304475 2.237271 18 6 0 2.300436 -0.823898 -0.682321 19 1 0 2.160339 -1.270021 -1.656449 20 1 0 3.228956 -1.193172 -0.264084 21 6 0 2.298961 0.752070 -0.682871 22 1 0 2.156703 1.195671 -1.657753 23 1 0 3.226281 1.125387 -0.265855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.383119 0.000000 3 C 2.196484 1.383946 0.000000 4 C 2.302496 2.299047 1.500165 0.000000 5 C 1.501234 2.300792 2.303597 1.389465 0.000000 6 H 3.223527 3.196401 2.356670 1.069239 2.050717 7 H 2.359560 3.198148 3.222742 2.046864 1.069438 8 O 3.280418 2.247991 1.188477 2.464079 3.462542 9 O 1.188515 2.248121 3.282376 3.462030 2.463231 10 C 3.592999 3.841985 3.075822 2.956263 3.301641 11 C 3.897866 4.080466 3.038123 2.432992 3.110229 12 C 3.021565 4.038058 3.825792 3.036996 2.392023 13 C 3.082879 3.819246 3.540144 3.259661 2.947753 14 H 4.172598 4.157909 3.364535 3.647688 4.139626 15 H 4.603232 4.489464 3.239158 2.863389 3.866336 16 H 3.181438 4.419021 4.512394 3.771704 2.780397 17 H 3.347811 4.117852 4.109880 4.088966 3.619767 18 C 4.523756 5.000267 4.096339 2.984690 3.349298 19 H 4.802232 5.148472 4.171410 2.905545 3.465124 20 H 5.501040 5.958493 4.997430 4.008063 4.402249 21 C 4.098132 4.978219 4.475867 3.300494 2.970410 22 H 4.160162 5.113444 4.741065 3.396583 2.872273 23 H 4.986208 5.931179 5.455302 4.357036 3.981975 6 7 8 9 10 6 H 0.000000 7 H 2.198013 0.000000 8 O 3.115047 4.366372 0.000000 9 O 4.366958 3.115924 4.259105 0.000000 10 C 3.675312 4.114925 3.345481 4.232603 0.000000 11 C 2.790071 3.704360 3.351358 4.776585 1.359497 12 C 3.633797 2.768469 4.692432 3.370761 2.384684 13 C 4.073308 3.678946 4.159486 3.385835 1.474507 14 H 4.396936 5.040177 3.281979 4.756654 1.068956 15 H 3.036410 4.460509 3.200729 5.568554 2.052900 16 H 4.370917 2.971397 5.471664 3.178611 3.350907 17 H 4.992108 4.382882 4.675968 3.299849 2.257834 18 C 2.945635 3.510508 4.630152 5.347401 2.583311 19 H 2.481775 3.433213 4.698145 5.748779 3.398493 20 H 3.953030 4.567962 5.381622 6.263705 2.988458 21 C 3.455017 2.942151 5.285853 4.655355 2.998901 22 H 3.354029 2.457311 5.677309 4.712185 3.895459 23 H 4.518930 3.932995 6.207078 5.389824 3.514167 11 12 13 14 15 11 C 0.000000 12 C 2.611014 0.000000 13 C 2.389257 1.359089 0.000000 14 H 2.116974 3.386234 2.256341 0.000000 15 H 1.080453 3.689338 3.354450 2.350144 0.000000 16 H 3.689690 1.080821 2.052027 4.276105 4.766247 17 H 3.390726 2.118059 1.068834 2.680157 4.279505 18 C 1.525242 2.537598 3.001360 3.489833 2.179958 19 H 2.133589 3.316347 3.899510 4.245278 2.441888 20 H 2.085772 3.223406 3.514260 3.730015 2.478118 21 C 2.538104 1.524882 2.584674 4.049641 3.501938 22 H 3.314605 2.134633 3.399954 4.961946 4.208305 23 H 3.226291 2.083574 2.988491 4.486548 4.146718 16 17 18 19 20 16 H 0.000000 17 H 2.351062 0.000000 18 C 3.501036 4.052135 0.000000 19 H 4.209745 4.965931 1.080545 0.000000 20 H 4.143078 4.486639 1.083252 1.756851 0.000000 21 C 2.178464 3.491816 1.575969 2.248538 2.196415 22 H 2.442291 4.247603 2.247396 2.465695 2.966245 23 H 2.473390 3.730664 2.197804 2.967821 2.318561 21 22 23 21 C 0.000000 22 H 1.080469 0.000000 23 H 1.083140 1.756792 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.615626 -1.075525 -0.170079 2 8 0 2.420453 0.047658 -0.108971 3 6 0 1.549727 1.119814 -0.196283 4 6 0 0.446645 0.671872 -1.109000 5 6 0 0.484961 -0.716938 -1.090249 6 1 0 0.078496 1.056579 -2.036220 7 1 0 0.138905 -1.140438 -2.009265 8 8 0 1.792552 2.163628 0.317494 9 8 0 1.921766 -2.093284 0.361911 10 6 0 -1.016226 0.749250 1.458784 11 6 0 -1.444178 1.295070 0.289523 12 6 0 -1.357412 -1.314391 0.313492 13 6 0 -0.968298 -0.724396 1.474362 14 1 0 -0.717953 1.369585 2.276638 15 1 0 -1.400797 2.374370 0.264846 16 1 0 -1.242564 -2.389069 0.306262 17 1 0 -0.629331 -1.308982 2.302471 18 6 0 -2.502535 0.733030 -0.654062 19 1 0 -2.366991 1.175580 -1.630461 20 1 0 -3.447223 1.074549 -0.248644 21 6 0 -2.448638 -0.841964 -0.641132 22 1 0 -2.281334 -1.288547 -1.610661 23 1 0 -3.367415 -1.242567 -0.230577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2649601 0.7812716 0.6296674 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.0458851054 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.65D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001165 0.004334 0.000503 Ang= -0.52 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.544198360 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0023 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 -0.005032489 0.045297423 -0.026173480 2 8 0.010026013 0.000198017 0.030609002 3 6 -0.005202626 -0.044817133 -0.026338770 4 6 -0.000612027 0.060667264 -0.001107076 5 6 0.000047291 -0.065141746 -0.000154776 6 1 0.001070547 -0.029129924 0.014470997 7 1 0.001576701 0.029627661 0.014921147 8 8 0.002642948 -0.002672662 0.000131260 9 8 0.003004804 0.002638659 0.000539155 10 6 0.016960223 0.044991458 -0.014924919 11 6 0.003101420 -0.038721589 0.017186389 12 6 0.003273182 0.043296649 0.017258362 13 6 0.017251131 -0.045781191 -0.015274259 14 1 -0.010594224 0.002812048 -0.001681481 15 1 -0.002756169 0.001239767 -0.005464953 16 1 -0.001921743 -0.001182793 -0.004874067 17 1 -0.010326933 -0.002813062 -0.001574190 18 6 -0.016572503 0.016868440 0.006368462 19 1 0.003411790 0.004259339 -0.002315417 20 1 0.001956582 0.000836224 -0.002898005 21 6 -0.016710095 -0.017338019 0.006428800 22 1 0.003342187 -0.004040932 -0.002203814 23 1 0.002063991 -0.001093899 -0.002928367 ------------------------------------------------------------------- Cartesian Forces: Max 0.065141746 RMS 0.019934432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026077289 RMS 0.006483967 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 --- -0.13923 0.00320 0.00368 0.00526 0.00535 Eigenvalues --- 0.00990 0.01055 0.01103 0.01905 0.02622 Eigenvalues --- 0.02808 0.02930 0.03067 0.03526 0.03537 Eigenvalues --- 0.04209 0.04541 0.04922 0.05313 0.05965 Eigenvalues --- 0.06183 0.06992 0.07255 0.07657 0.07854 Eigenvalues --- 0.07931 0.08473 0.09437 0.10177 0.10375 Eigenvalues --- 0.10925 0.13074 0.13774 0.14105 0.15956 Eigenvalues --- 0.15987 0.20010 0.20358 0.22494 0.23357 Eigenvalues --- 0.24598 0.24844 0.24968 0.25864 0.28270 Eigenvalues --- 0.28582 0.29974 0.30889 0.33861 0.35509 Eigenvalues --- 0.35523 0.35777 0.35796 0.35804 0.35816 Eigenvalues --- 0.36025 0.36049 0.37107 0.37115 0.56565 Eigenvalues --- 0.58733 1.10349 1.114591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R13 R12 R17 1 0.58174 0.56691 0.31276 -0.18795 -0.18688 R7 D20 D18 A4 D46 1 -0.18370 0.08691 -0.08594 -0.08090 -0.07590 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.12140 -0.02021 -0.01627 -0.13923 2 R2 -0.01206 0.00323 0.00000 0.00320 3 R3 -0.00062 -0.01392 0.00027 0.00368 4 R4 0.12254 -0.01909 -0.00608 0.00526 5 R5 -0.01239 0.00320 -0.01615 0.00535 6 R6 -0.00065 -0.01384 0.00006 0.00990 7 R7 -0.11586 -0.18370 -0.00095 0.01055 8 R8 -0.00910 -0.00429 -0.02182 0.01103 9 R9 -0.07149 0.58174 0.00044 0.01905 10 R10 -0.00894 -0.00380 -0.00087 0.02622 11 R11 -0.06881 0.56691 0.03189 0.02808 12 R12 -0.10735 -0.18795 -0.00136 0.02930 13 R13 -0.34701 0.31276 0.03106 0.03067 14 R14 -0.00146 0.00128 -0.00111 0.03526 15 R15 0.00051 0.00312 -0.00121 0.03537 16 R16 -0.06280 -0.01161 -0.00437 0.04209 17 R17 -0.10757 -0.18688 -0.02281 0.04541 18 R18 0.00077 0.00271 -0.00054 0.04922 19 R19 -0.06275 -0.01126 0.00306 0.05313 20 R20 -0.00155 0.00135 0.01080 0.05965 21 R21 -0.00254 0.00064 0.00384 0.06183 22 R22 0.00121 -0.00125 0.00054 0.06992 23 R23 -0.13451 0.01375 0.00193 0.07255 24 R24 -0.00259 0.00056 0.01504 0.07657 25 R25 0.00112 -0.00105 -0.00298 0.07854 26 A1 -0.08782 0.02079 0.00140 0.07931 27 A2 0.08910 -0.04698 0.00209 0.08473 28 A3 0.01466 0.02436 0.03338 0.09437 29 A4 0.13081 -0.08090 0.00210 0.10177 30 A5 -0.08813 0.02150 0.00101 0.10375 31 A6 0.08793 -0.04806 0.00782 0.10925 32 A7 0.01544 0.02472 0.00048 0.13074 33 A8 0.09616 0.00342 -0.00303 0.13774 34 A9 -0.15699 0.06464 0.00080 0.14105 35 A10 -0.01591 -0.03190 0.00533 0.15956 36 A11 0.08271 -0.02165 0.00047 0.15987 37 A12 0.01229 -0.00125 -0.00006 0.20010 38 A13 -0.02743 -0.03651 0.00384 0.20358 39 A14 0.09570 0.00469 -0.01950 0.22494 40 A15 -0.15636 0.06505 -0.00167 0.23357 41 A16 -0.01620 -0.02966 0.00005 0.24598 42 A17 0.08095 -0.02181 0.00079 0.24844 43 A18 0.03029 -0.01420 -0.00808 0.24968 44 A19 -0.03092 -0.03193 -0.01327 0.25864 45 A20 0.10234 -0.02428 0.00003 0.28270 46 A21 -0.01042 0.01451 -0.00004 0.28582 47 A22 -0.09344 0.01001 -0.00119 0.29974 48 A23 -0.02236 -0.00818 -0.02096 0.30889 49 A24 -0.00655 -0.00211 0.00756 0.33861 50 A25 -0.00675 -0.05526 0.00001 0.35509 51 A26 0.11207 -0.01233 -0.00116 0.35523 52 A27 -0.13737 0.05839 -0.00017 0.35777 53 A28 0.04112 -0.01167 0.00156 0.35796 54 A29 -0.02273 -0.00255 0.00009 0.35804 55 A30 0.00522 -0.01743 -0.00223 0.35816 56 A31 -0.00957 -0.05150 0.00004 0.36025 57 A32 0.11179 -0.01170 0.00126 0.36049 58 A33 -0.13690 0.05814 -0.00003 0.37107 59 A34 0.04089 -0.01111 -0.00059 0.37115 60 A35 0.10035 -0.02579 0.00035 0.56565 61 A36 -0.09254 0.01052 0.01975 0.58733 62 A37 -0.00967 0.01548 -0.00003 1.10349 63 A38 0.03054 0.00832 0.00394 1.11459 64 A39 0.00218 -0.02270 0.000001000.00000 65 A40 0.03922 0.00618 0.000001000.00000 66 A41 0.00461 0.00265 0.000001000.00000 67 A42 -0.05005 0.00805 0.000001000.00000 68 A43 -0.02192 -0.00511 0.000001000.00000 69 A44 0.03944 0.00608 0.000001000.00000 70 A45 0.03100 0.00792 0.000001000.00000 71 A46 0.00136 -0.02246 0.000001000.00000 72 A47 -0.05078 0.00822 0.000001000.00000 73 A48 -0.02114 -0.00489 0.000001000.00000 74 A49 0.00475 0.00252 0.000001000.00000 75 D1 -0.19820 0.02827 0.000001000.00000 76 D2 -0.03554 0.01160 0.000001000.00000 77 D3 0.13404 -0.03701 0.000001000.00000 78 D4 0.22814 0.03002 0.000001000.00000 79 D5 0.08271 -0.01292 0.000001000.00000 80 D6 -0.05748 -0.01263 0.000001000.00000 81 D7 0.03661 0.05441 0.000001000.00000 82 D8 -0.10881 0.01146 0.000001000.00000 83 D9 0.19727 -0.02781 0.000001000.00000 84 D10 0.03355 -0.00997 0.000001000.00000 85 D11 -0.13129 0.03536 0.000001000.00000 86 D12 -0.22808 -0.03056 0.000001000.00000 87 D13 -0.09951 0.02383 0.000001000.00000 88 D14 0.06181 0.00971 0.000001000.00000 89 D15 -0.03497 -0.05622 0.000001000.00000 90 D16 0.09359 -0.00183 0.000001000.00000 91 D17 -0.00207 0.00102 0.000001000.00000 92 D18 0.03065 -0.08594 0.000001000.00000 93 D19 0.02135 -0.03460 0.000001000.00000 94 D20 -0.03142 0.08691 0.000001000.00000 95 D21 0.00131 -0.00005 0.000001000.00000 96 D22 -0.00800 0.05128 0.000001000.00000 97 D23 -0.02322 0.03528 0.000001000.00000 98 D24 0.00951 -0.05169 0.000001000.00000 99 D25 0.00020 -0.00035 0.000001000.00000 100 D26 -0.20738 0.03900 0.000001000.00000 101 D27 -0.09752 0.02273 0.000001000.00000 102 D28 -0.05785 -0.00519 0.000001000.00000 103 D29 -0.10706 0.03128 0.000001000.00000 104 D30 0.00279 0.01502 0.000001000.00000 105 D31 0.04247 -0.01291 0.000001000.00000 106 D32 -0.02465 -0.00632 0.000001000.00000 107 D33 0.08520 -0.02258 0.000001000.00000 108 D34 0.12488 -0.05051 0.000001000.00000 109 D35 0.21338 -0.04021 0.000001000.00000 110 D36 0.10062 -0.02237 0.000001000.00000 111 D37 0.05965 0.00411 0.000001000.00000 112 D38 0.10931 -0.03235 0.000001000.00000 113 D39 -0.00345 -0.01451 0.000001000.00000 114 D40 -0.04443 0.01198 0.000001000.00000 115 D41 0.02458 0.00610 0.000001000.00000 116 D42 -0.08818 0.02394 0.000001000.00000 117 D43 -0.12915 0.05042 0.000001000.00000 118 D44 0.03997 -0.01682 0.000001000.00000 119 D45 0.02569 -0.00654 0.000001000.00000 120 D46 -0.03177 -0.07590 0.000001000.00000 121 D47 -0.01818 -0.00794 0.000001000.00000 122 D48 -0.03246 0.00233 0.000001000.00000 123 D49 -0.08992 -0.06703 0.000001000.00000 124 D50 0.00134 0.00239 0.000001000.00000 125 D51 -0.05949 0.00939 0.000001000.00000 126 D52 0.06003 -0.00688 0.000001000.00000 127 D53 -0.00079 0.00012 0.000001000.00000 128 D54 -0.00743 0.00414 0.000001000.00000 129 D55 -0.02794 0.00876 0.000001000.00000 130 D56 -0.02287 0.02423 0.000001000.00000 131 D57 0.06654 0.04216 0.000001000.00000 132 D58 0.04602 0.04678 0.000001000.00000 133 D59 0.05110 0.06225 0.000001000.00000 134 D60 -0.00917 -0.02567 0.000001000.00000 135 D61 -0.02969 -0.02105 0.000001000.00000 136 D62 -0.02462 -0.00558 0.000001000.00000 137 D63 -0.05490 0.02446 0.000001000.00000 138 D64 0.00557 0.01779 0.000001000.00000 139 D65 -0.02694 -0.00013 0.000001000.00000 140 D66 0.03353 -0.00680 0.000001000.00000 141 D67 0.03062 0.07151 0.000001000.00000 142 D68 0.09109 0.06483 0.000001000.00000 143 D69 0.03389 -0.03368 0.000001000.00000 144 D70 0.01803 -0.01370 0.000001000.00000 145 D71 0.03846 -0.01857 0.000001000.00000 146 D72 -0.05165 -0.05938 0.000001000.00000 147 D73 -0.06750 -0.03941 0.000001000.00000 148 D74 -0.04708 -0.04428 0.000001000.00000 149 D75 0.02412 0.01067 0.000001000.00000 150 D76 0.00826 0.03065 0.000001000.00000 151 D77 0.02869 0.02578 0.000001000.00000 152 D78 0.00077 -0.00061 0.000001000.00000 153 D79 -0.03368 -0.02154 0.000001000.00000 154 D80 0.01293 -0.02702 0.000001000.00000 155 D81 0.03502 0.02081 0.000001000.00000 156 D82 0.00058 -0.00011 0.000001000.00000 157 D83 0.04718 -0.00559 0.000001000.00000 158 D84 -0.01175 0.02615 0.000001000.00000 159 D85 -0.04619 0.00522 0.000001000.00000 160 D86 0.00041 -0.00026 0.000001000.00000 RFO step: Lambda0=1.876224067D-03 Lambda=-5.59090686D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.747 Iteration 1 RMS(Cart)= 0.03354411 RMS(Int)= 0.00232316 Iteration 2 RMS(Cart)= 0.00227627 RMS(Int)= 0.00131839 Iteration 3 RMS(Cart)= 0.00000451 RMS(Int)= 0.00131838 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00131838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61372 0.01483 0.00000 0.02729 0.02706 2.64078 R2 2.83692 -0.00145 0.00000 -0.00353 -0.00346 2.83346 R3 2.24597 0.00183 0.00000 -0.00183 -0.00183 2.24414 R4 2.61528 0.01501 0.00000 0.02842 0.02821 2.64349 R5 2.83490 -0.00146 0.00000 -0.00331 -0.00322 2.83168 R6 2.24590 0.00175 0.00000 -0.00196 -0.00196 2.24394 R7 2.62571 -0.00320 0.00000 -0.04926 -0.05003 2.57568 R8 2.02057 -0.00106 0.00000 -0.00176 -0.00176 2.01881 R9 4.59769 -0.00411 0.00000 0.06877 0.06830 4.66599 R10 2.02094 -0.00108 0.00000 -0.00179 -0.00179 2.01916 R11 4.52027 -0.00361 0.00000 0.07175 0.07165 4.59192 R12 2.56908 -0.00706 0.00000 -0.01024 -0.00998 2.55909 R13 2.78642 -0.02608 0.00000 -0.07201 -0.07135 2.71507 R14 2.02003 0.00037 0.00000 0.00309 0.00309 2.02312 R15 2.04176 -0.00095 0.00000 -0.00630 -0.00630 2.03546 R16 2.88229 -0.00422 0.00000 -0.00675 -0.00669 2.87559 R17 2.56831 -0.00713 0.00000 -0.00996 -0.00960 2.55870 R18 2.04246 -0.00096 0.00000 -0.00641 -0.00641 2.03605 R19 2.88161 -0.00424 0.00000 -0.00666 -0.00643 2.87518 R20 2.01980 0.00037 0.00000 0.00313 0.00313 2.02293 R21 2.04193 -0.00011 0.00000 0.00127 0.00127 2.04320 R22 2.04705 0.00027 0.00000 0.00152 0.00152 2.04856 R23 2.97815 -0.00886 0.00000 -0.00917 -0.00879 2.96936 R24 2.04179 -0.00011 0.00000 0.00132 0.00132 2.04311 R25 2.04684 0.00026 0.00000 0.00152 0.00152 2.04835 A1 1.84561 -0.00745 0.00000 -0.01357 -0.01541 1.83020 A2 2.12437 0.00782 0.00000 0.01446 0.01452 2.13890 A3 2.30892 0.00062 0.00000 0.00443 0.00455 2.31347 A4 1.83405 0.00873 0.00000 0.03678 0.03586 1.86991 A5 1.84386 -0.00755 0.00000 -0.01340 -0.01520 1.82866 A6 2.12303 0.00775 0.00000 0.01364 0.01370 2.13673 A7 2.31244 0.00075 0.00000 0.00478 0.00489 2.31733 A8 1.84416 0.00766 0.00000 0.02791 0.02779 1.87195 A9 2.30952 -0.01357 0.00000 -0.07176 -0.07589 2.23362 A10 1.71656 -0.00236 0.00000 -0.02406 -0.02585 1.69071 A11 1.96148 0.00916 0.00000 0.08677 0.08842 2.04991 A12 1.84388 0.00070 0.00000 0.01391 0.01388 1.85775 A13 1.70997 -0.00318 0.00000 -0.05179 -0.05495 1.65502 A14 1.84189 0.00755 0.00000 0.02840 0.02839 1.87028 A15 2.31291 -0.01346 0.00000 -0.07196 -0.07654 2.23637 A16 1.73223 -0.00246 0.00000 -0.02679 -0.02897 1.70325 A17 1.95551 0.00906 0.00000 0.08746 0.08936 2.04487 A18 1.80938 0.00239 0.00000 0.02387 0.02400 1.83339 A19 1.72760 -0.00352 0.00000 -0.05309 -0.05709 1.67051 A20 2.00487 0.00870 0.00000 0.04934 0.05026 2.05513 A21 2.10933 -0.00098 0.00000 -0.00764 -0.00864 2.10069 A22 2.16860 -0.00785 0.00000 -0.04298 -0.04388 2.12471 A23 1.71823 -0.00284 0.00000 -0.03009 -0.03194 1.68629 A24 1.78395 -0.00117 0.00000 -0.00595 -0.00522 1.77873 A25 1.66019 -0.00036 0.00000 -0.03005 -0.03206 1.62813 A26 1.99113 0.00894 0.00000 0.04705 0.04706 2.03818 A27 2.21750 -0.01147 0.00000 -0.05473 -0.05656 2.16095 A28 1.96257 0.00455 0.00000 0.04087 0.04093 2.00350 A29 1.74397 -0.00304 0.00000 -0.03228 -0.03447 1.70950 A30 1.73410 0.00009 0.00000 0.00209 0.00278 1.73689 A31 1.67741 -0.00067 0.00000 -0.03224 -0.03448 1.64293 A32 1.98989 0.00892 0.00000 0.04783 0.04793 2.03782 A33 2.22071 -0.01141 0.00000 -0.05546 -0.05754 2.16317 A34 1.96049 0.00451 0.00000 0.04134 0.04145 2.00194 A35 1.99932 0.00864 0.00000 0.05057 0.05160 2.05091 A36 2.17137 -0.00785 0.00000 -0.04391 -0.04487 2.12649 A37 2.11197 -0.00095 0.00000 -0.00819 -0.00928 2.10270 A38 1.89764 0.00224 0.00000 0.01579 0.01594 1.91358 A39 1.83115 0.00062 0.00000 0.00458 0.00464 1.83580 A40 1.91714 0.00373 0.00000 0.03066 0.03104 1.94818 A41 1.89490 0.00004 0.00000 -0.00818 -0.00862 1.88628 A42 1.99592 -0.00406 0.00000 -0.02572 -0.02622 1.96970 A43 1.91966 -0.00216 0.00000 -0.01463 -0.01522 1.90444 A44 1.91690 0.00372 0.00000 0.03072 0.03129 1.94818 A45 1.89958 0.00229 0.00000 0.01532 0.01537 1.91495 A46 1.82879 0.00058 0.00000 0.00513 0.00517 1.83396 A47 1.99435 -0.00412 0.00000 -0.02567 -0.02619 1.96815 A48 1.92168 -0.00211 0.00000 -0.01484 -0.01551 1.90617 A49 1.89505 0.00005 0.00000 -0.00808 -0.00849 1.88655 D1 0.59772 -0.01229 0.00000 -0.08964 -0.09076 0.50696 D2 -2.63178 -0.00222 0.00000 -0.03511 -0.03620 -2.66798 D3 -0.36052 0.00830 0.00000 0.05585 0.05636 -0.30417 D4 2.11033 0.01953 0.00000 0.17603 0.17198 2.28232 D5 -2.22950 0.00465 0.00000 0.03220 0.03385 -2.19565 D6 2.88220 -0.00373 0.00000 -0.00743 -0.00662 2.87559 D7 -0.93013 0.00751 0.00000 0.11275 0.10901 -0.82112 D8 1.01322 -0.00737 0.00000 -0.03109 -0.02912 0.98410 D9 -0.59994 0.01224 0.00000 0.08981 0.09091 -0.50903 D10 2.62486 0.00205 0.00000 0.03570 0.03684 2.66169 D11 0.36729 -0.00811 0.00000 -0.05660 -0.05703 0.31026 D12 -2.11481 -0.01952 0.00000 -0.17497 -0.17098 -2.28579 D13 2.26832 -0.00625 0.00000 -0.04306 -0.04466 2.22366 D14 -2.87040 0.00406 0.00000 0.00633 0.00557 -2.86483 D15 0.93068 -0.00736 0.00000 -0.11205 -0.10838 0.82230 D16 -0.96938 0.00591 0.00000 0.01987 0.01794 -0.95144 D17 -0.00418 -0.00017 0.00000 0.00028 0.00026 -0.00392 D18 -2.62881 0.00089 0.00000 -0.02819 -0.03201 -2.66082 D19 1.80825 0.00040 0.00000 -0.01148 -0.01327 1.79498 D20 2.62542 -0.00096 0.00000 0.02928 0.03324 2.65866 D21 0.00080 0.00010 0.00000 0.00081 0.00096 0.00176 D22 -1.84533 -0.00039 0.00000 0.01751 0.01970 -1.82563 D23 -1.81237 -0.00055 0.00000 0.01180 0.01353 -1.79884 D24 1.84618 0.00051 0.00000 -0.01667 -0.01875 1.82744 D25 0.00006 0.00002 0.00000 0.00004 0.00000 0.00006 D26 -0.83591 -0.01617 0.00000 -0.07144 -0.07046 -0.90637 D27 1.20640 -0.00792 0.00000 -0.03280 -0.03213 1.17427 D28 -3.08174 -0.00352 0.00000 0.00025 0.00075 -3.08099 D29 1.06534 -0.00863 0.00000 -0.04646 -0.04648 1.01886 D30 3.10765 -0.00038 0.00000 -0.00782 -0.00815 3.09950 D31 -1.18049 0.00402 0.00000 0.02523 0.02472 -1.15577 D32 3.09015 0.00024 0.00000 0.03154 0.03152 3.12166 D33 -1.15073 0.00849 0.00000 0.07018 0.06985 -1.08088 D34 0.84432 0.01290 0.00000 0.10323 0.10272 0.94704 D35 0.82014 0.01677 0.00000 0.07801 0.07677 0.89691 D36 -1.21463 0.00819 0.00000 0.03594 0.03514 -1.17950 D37 3.08093 0.00367 0.00000 0.00026 -0.00025 3.08068 D38 -1.07516 0.00892 0.00000 0.05020 0.05008 -1.02508 D39 -3.10993 0.00034 0.00000 0.00813 0.00845 -3.10149 D40 1.18563 -0.00417 0.00000 -0.02756 -0.02694 1.15869 D41 -3.08988 -0.00025 0.00000 -0.03199 -0.03187 -3.12175 D42 1.15853 -0.00883 0.00000 -0.07406 -0.07350 1.08503 D43 -0.82909 -0.01334 0.00000 -0.10974 -0.10889 -0.93798 D44 -1.18588 0.00251 0.00000 0.01714 0.01579 -1.17009 D45 -3.06203 0.00265 0.00000 0.02545 0.02552 -3.03651 D46 0.61209 -0.00400 0.00000 -0.06403 -0.06372 0.54837 D47 1.92716 -0.00227 0.00000 -0.03113 -0.03247 1.89469 D48 0.05101 -0.00213 0.00000 -0.02282 -0.02274 0.02827 D49 -2.55807 -0.00878 0.00000 -0.11229 -0.11197 -2.67004 D50 0.00242 0.00003 0.00000 0.00044 0.00050 0.00292 D51 3.10933 -0.00492 0.00000 -0.04998 -0.04879 3.06054 D52 -3.10951 0.00486 0.00000 0.04984 0.04877 -3.06074 D53 -0.00261 -0.00009 0.00000 -0.00059 -0.00051 -0.00312 D54 -0.96043 -0.00069 0.00000 -0.00969 -0.00881 -0.96925 D55 -2.98494 -0.00209 0.00000 -0.00987 -0.00871 -2.99365 D56 1.23564 -0.00174 0.00000 -0.01043 -0.00912 1.22652 D57 -2.78647 0.00657 0.00000 0.06901 0.06812 -2.71835 D58 1.47221 0.00518 0.00000 0.06883 0.06822 1.54043 D59 -0.59040 0.00552 0.00000 0.06827 0.06781 -0.52259 D60 0.88046 -0.00121 0.00000 -0.02140 -0.02181 0.85865 D61 -1.14404 -0.00260 0.00000 -0.02158 -0.02171 -1.16575 D62 3.07653 -0.00226 0.00000 -0.02214 -0.02212 3.05442 D63 1.22654 -0.00385 0.00000 -0.02678 -0.02517 1.20137 D64 -1.88166 0.00107 0.00000 0.02259 0.02422 -1.85745 D65 3.05893 -0.00261 0.00000 -0.02644 -0.02649 3.03244 D66 -0.04928 0.00232 0.00000 0.02293 0.02290 -0.02638 D67 -0.61624 0.00406 0.00000 0.06453 0.06414 -0.55210 D68 2.55874 0.00899 0.00000 0.11390 0.11352 2.67226 D69 -1.28446 0.00282 0.00000 0.01847 0.01698 -1.26747 D70 0.91081 0.00174 0.00000 0.01755 0.01651 0.92731 D71 2.93518 0.00314 0.00000 0.01788 0.01654 2.95171 D72 0.59000 -0.00569 0.00000 -0.06981 -0.06925 0.52075 D73 2.78526 -0.00677 0.00000 -0.07074 -0.06972 2.71554 D74 -1.47356 -0.00537 0.00000 -0.07040 -0.06969 -1.54325 D75 -3.07780 0.00210 0.00000 0.02215 0.02213 -3.05567 D76 -0.88254 0.00102 0.00000 0.02123 0.02165 -0.86089 D77 1.14183 0.00242 0.00000 0.02156 0.02168 1.16351 D78 0.00250 0.00010 0.00000 0.00042 0.00040 0.00289 D79 -2.13766 -0.00280 0.00000 -0.02479 -0.02458 -2.16224 D80 2.00764 0.00172 0.00000 0.01572 0.01553 2.02317 D81 2.14143 0.00298 0.00000 0.02621 0.02596 2.16739 D82 0.00127 0.00009 0.00000 0.00100 0.00098 0.00225 D83 -2.13661 0.00461 0.00000 0.04151 0.04109 -2.09552 D84 -2.00449 -0.00155 0.00000 -0.01426 -0.01408 -2.01856 D85 2.13854 -0.00444 0.00000 -0.03947 -0.03906 2.09948 D86 0.00066 0.00008 0.00000 0.00105 0.00105 0.00171 Item Value Threshold Converged? Maximum Force 0.026077 0.000450 NO RMS Force 0.006484 0.000300 NO Maximum Displacement 0.143719 0.001800 NO RMS Displacement 0.034655 0.001200 NO Predicted change in Energy=-3.461536D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.742168 1.148781 -0.264366 2 8 0 -2.566279 0.028430 -0.128364 3 6 0 -1.753957 -1.101000 -0.274527 4 6 0 -0.644650 -0.659279 -1.179900 5 6 0 -0.634590 0.703648 -1.171744 6 1 0 -0.275277 -1.149272 -2.054398 7 1 0 -0.258481 1.193891 -2.043453 8 8 0 -2.013494 -2.142102 0.234159 9 8 0 -1.991141 2.191022 0.247511 10 6 0 0.801148 -0.751855 1.389591 11 6 0 1.222013 -1.380593 0.266445 12 6 0 1.224946 1.312105 0.269267 13 6 0 0.803999 0.684888 1.392984 14 1 0 0.413963 -1.316189 2.212865 15 1 0 1.119929 -2.452610 0.243163 16 1 0 1.124874 2.384625 0.245912 17 1 0 0.416945 1.248434 2.216728 18 6 0 2.280872 -0.819927 -0.671659 19 1 0 2.150418 -1.239916 -1.659395 20 1 0 3.226212 -1.174946 -0.277368 21 6 0 2.280905 0.751392 -0.671718 22 1 0 2.148169 1.169751 -1.659785 23 1 0 3.226268 1.108135 -0.279348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397441 0.000000 3 C 2.249836 1.398873 0.000000 4 C 2.304741 2.295938 1.498459 0.000000 5 C 1.499402 2.296951 2.305371 1.362989 0.000000 6 H 3.261447 3.216409 2.314469 1.068306 2.083627 7 H 2.317005 3.217421 3.260686 2.080646 1.068491 8 O 3.339469 2.268965 1.187440 2.464155 3.460669 9 O 1.187549 2.269112 3.341586 3.460456 2.463086 10 C 3.580007 3.775262 3.069162 2.949778 3.277235 11 C 3.932667 4.061081 3.037634 2.469138 3.139972 12 C 3.019139 4.022352 3.872035 3.079258 2.429939 13 C 3.073268 3.755558 3.537391 3.244242 2.940701 14 H 4.106295 4.021343 3.306555 3.614284 4.078576 15 H 4.628089 4.458893 3.217775 2.890482 3.878436 16 H 3.163483 4.395037 4.550617 3.798619 2.816229 17 H 3.290521 3.985912 4.054505 4.037752 3.589465 18 C 4.497394 4.950733 4.064057 2.973683 3.327354 19 H 4.775375 5.118593 4.145033 2.894729 3.430964 20 H 5.484950 5.918046 4.980718 4.007998 4.385751 21 C 4.063123 4.930832 4.457491 3.287417 2.958448 22 H 4.133080 5.086637 4.722482 3.372755 2.863421 23 H 4.968625 5.894248 5.448205 4.349569 3.983240 6 7 8 9 10 6 H 0.000000 7 H 2.343249 0.000000 8 O 3.040494 4.404138 0.000000 9 O 4.404605 3.040542 4.333202 0.000000 10 C 3.630109 4.085895 3.345148 4.214470 0.000000 11 C 2.771588 3.762375 3.324070 4.804285 1.354214 12 C 3.702495 2.750128 4.735004 3.334094 2.386349 13 C 4.051349 3.632775 4.156082 3.375405 1.436751 14 H 4.325789 4.986876 3.238820 4.684835 1.070591 15 H 2.987320 4.519469 3.148783 5.589463 2.075689 16 H 4.443004 2.927919 5.508243 3.122024 3.354148 17 H 4.946786 4.313736 4.618803 3.250411 2.198391 18 C 2.924779 3.519317 4.583691 5.306673 2.538300 19 H 2.459316 3.445825 4.662365 5.706149 3.369725 20 H 3.926693 4.568756 5.352715 6.231051 2.972993 21 C 3.472520 2.919922 5.256879 4.600857 2.949310 22 H 3.377377 2.437160 5.645779 4.670616 3.847821 23 H 4.528521 3.906776 6.187312 5.354585 3.482259 11 12 13 14 15 11 C 0.000000 12 C 2.692701 0.000000 13 C 2.389569 1.354008 0.000000 14 H 2.108469 3.367966 2.197418 0.000000 15 H 1.077118 3.766270 3.356456 2.381085 0.000000 16 H 3.766527 1.077431 2.075534 4.250921 4.837238 17 H 3.370982 2.109390 1.070490 2.564628 4.252866 18 C 1.521699 2.558492 2.950996 3.471614 2.202349 19 H 2.142566 3.330022 3.851589 4.244466 2.480376 20 H 2.086824 3.238718 3.480829 3.758983 2.517896 21 C 2.558664 1.521480 2.539423 4.010135 3.528527 22 H 3.327519 2.143326 3.370650 4.917803 4.219003 23 H 3.241712 2.085156 2.973755 4.471860 4.169962 16 17 18 19 20 16 H 0.000000 17 H 2.382480 0.000000 18 C 3.528090 4.011873 0.000000 19 H 4.221283 4.921498 1.081217 0.000000 20 H 4.166531 4.470488 1.084053 1.752585 0.000000 21 C 2.201340 3.473402 1.571319 2.226621 2.181718 22 H 2.480873 4.246255 2.225493 2.409667 2.927602 23 H 2.514196 3.760635 2.182912 2.928365 2.283081 21 22 23 21 C 0.000000 22 H 1.081165 0.000000 23 H 1.083942 1.752627 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.606020 -1.103914 -0.181540 2 8 0 2.393885 0.041903 -0.042930 3 6 0 1.548816 1.145090 -0.203190 4 6 0 0.463023 0.665072 -1.117529 5 6 0 0.494740 -0.697464 -1.102442 6 1 0 0.087842 1.139229 -1.998263 7 1 0 0.142901 -1.203262 -1.975398 8 8 0 1.770982 2.196134 0.302736 9 8 0 1.881575 -2.135511 0.338219 10 6 0 -1.011439 0.725577 1.436583 11 6 0 -1.439773 1.335622 0.305978 12 6 0 -1.360040 -1.355847 0.322664 13 6 0 -0.970201 -0.710542 1.447361 14 1 0 -0.650304 1.305536 2.260838 15 1 0 -1.370425 2.410146 0.278206 16 1 0 -1.226842 -2.424882 0.305865 17 1 0 -0.574564 -1.257917 2.277904 18 6 0 -2.471153 0.738110 -0.639963 19 1 0 -2.343448 1.157123 -1.628473 20 1 0 -3.430978 1.065787 -0.257163 21 6 0 -2.422930 -0.832448 -0.631914 22 1 0 -2.267194 -1.251307 -1.616405 23 1 0 -3.360900 -1.216198 -0.247363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2468013 0.7962854 0.6310888 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.8691408289 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.43D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001644 0.000871 0.001271 Ang= -0.26 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.577473279 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001605096 0.015771637 -0.016078562 2 8 0.010907455 -0.000006473 0.027472834 3 6 -0.001711783 -0.015198582 -0.015889694 4 6 -0.007038139 0.035234017 -0.008160812 5 6 -0.006744886 -0.038359516 -0.007693556 6 1 0.004120801 -0.018599327 0.013448088 7 1 0.004442986 0.018905646 0.013873988 8 8 -0.001427445 -0.002218287 -0.002923567 9 8 -0.001113206 0.002150351 -0.002500636 10 6 0.010892425 0.009995207 -0.010312665 11 6 0.006601300 -0.018059481 0.016409505 12 6 0.006785521 0.021101318 0.016568604 13 6 0.011176736 -0.010482477 -0.010589769 14 1 -0.007996715 0.001738399 -0.002157275 15 1 -0.002098952 0.000886643 -0.003873742 16 1 -0.001488980 -0.000870446 -0.003379584 17 1 -0.007744713 -0.001687729 -0.002037606 18 6 -0.011808041 0.009358833 0.002935898 19 1 0.002485751 0.002549648 -0.001375557 20 1 0.001347376 0.000016437 -0.002692576 21 6 -0.011892051 -0.009626016 0.002984183 22 1 0.002454166 -0.002350267 -0.001285078 23 1 0.001455491 -0.000249535 -0.002742422 ------------------------------------------------------------------- Cartesian Forces: Max 0.038359516 RMS 0.011241584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013426403 RMS 0.003722310 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 --- -0.14036 0.00318 0.00376 0.00506 0.00623 Eigenvalues --- 0.00967 0.00990 0.01139 0.01804 0.02500 Eigenvalues --- 0.02772 0.02871 0.03357 0.03430 0.03448 Eigenvalues --- 0.04173 0.04503 0.04922 0.05225 0.06214 Eigenvalues --- 0.06669 0.07126 0.07439 0.07685 0.08114 Eigenvalues --- 0.08167 0.09051 0.09523 0.10490 0.10595 Eigenvalues --- 0.11023 0.13207 0.13326 0.14360 0.15912 Eigenvalues --- 0.15926 0.20134 0.20172 0.22909 0.23496 Eigenvalues --- 0.24635 0.24979 0.25114 0.25947 0.28361 Eigenvalues --- 0.28838 0.29962 0.30849 0.34002 0.35509 Eigenvalues --- 0.35524 0.35777 0.35797 0.35804 0.35819 Eigenvalues --- 0.36025 0.36048 0.37107 0.37115 0.57149 Eigenvalues --- 0.58717 1.10349 1.114591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R13 R7 R12 1 0.57916 0.56511 0.31073 -0.18865 -0.18507 R17 D20 D18 D46 D67 1 -0.18396 0.09195 -0.09082 -0.08310 0.07923 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.10549 -0.01968 0.00408 -0.14036 2 R2 -0.00867 0.00363 -0.00002 0.00318 3 R3 -0.00083 -0.01393 0.00016 0.00376 4 R4 0.10673 -0.01851 -0.00013 0.00506 5 R5 -0.00862 0.00362 0.00960 0.00623 6 R6 -0.00089 -0.01386 0.00011 0.00967 7 R7 -0.09067 -0.18865 -0.00013 0.00990 8 R8 -0.00619 -0.00448 -0.01581 0.01139 9 R9 -0.15939 0.57916 0.00117 0.01804 10 R10 -0.00610 -0.00401 -0.00038 0.02500 11 R11 -0.15021 0.56511 -0.00952 0.02772 12 R12 -0.06816 -0.18507 -0.00131 0.02871 13 R13 -0.31821 0.31073 0.00375 0.03357 14 R14 -0.00018 0.00157 0.02095 0.03430 15 R15 -0.00121 0.00253 -0.01919 0.03448 16 R16 -0.04934 -0.01185 0.00172 0.04173 17 R17 -0.06784 -0.18396 -0.01128 0.04503 18 R18 -0.00106 0.00210 -0.00015 0.04922 19 R19 -0.04871 -0.01148 -0.00082 0.05225 20 R20 -0.00022 0.00165 0.00995 0.06214 21 R21 -0.00130 0.00078 0.00130 0.06669 22 R22 0.00113 -0.00110 0.00032 0.07126 23 R23 -0.11323 0.01370 -0.00193 0.07439 24 R24 -0.00132 0.00069 0.00763 0.07685 25 R25 0.00108 -0.00090 -0.00243 0.08114 26 A1 -0.07747 0.02193 0.00000 0.08167 27 A2 0.07553 -0.04660 -0.00050 0.09051 28 A3 0.00764 0.02412 0.01824 0.09523 29 A4 0.12508 -0.07735 0.00088 0.10490 30 A5 -0.07738 0.02270 -0.00397 0.10595 31 A6 0.07440 -0.04770 0.00386 0.11023 32 A7 0.00799 0.02449 -0.00025 0.13207 33 A8 0.08536 0.00563 -0.00071 0.13326 34 A9 -0.17661 0.05079 0.00029 0.14360 35 A10 -0.00995 -0.03327 0.00190 0.15912 36 A11 0.09859 -0.01289 0.00130 0.15926 37 A12 0.01818 -0.00235 0.00006 0.20134 38 A13 -0.03165 -0.03946 0.00066 0.20172 39 A14 0.08568 0.00709 -0.00556 0.22909 40 A15 -0.17773 0.05095 0.00069 0.23496 41 A16 -0.01350 -0.03137 0.00001 0.24635 42 A17 0.09842 -0.01284 0.00013 0.24979 43 A18 0.03805 -0.01374 0.00203 0.25114 44 A19 -0.03807 -0.03444 -0.00491 0.25947 45 A20 0.10101 -0.01898 -0.00004 0.28361 46 A21 -0.01433 0.01293 -0.00001 0.28838 47 A22 -0.09037 0.00641 -0.00174 0.29962 48 A23 -0.02250 -0.01047 -0.01336 0.30849 49 A24 0.00410 -0.00369 0.00264 0.34002 50 A25 -0.00723 -0.05602 0.00001 0.35509 51 A26 0.10555 -0.00886 -0.00047 0.35524 52 A27 -0.14576 0.04912 -0.00010 0.35777 53 A28 0.04735 -0.00916 0.00103 0.35797 54 A29 -0.02615 -0.00485 0.00006 0.35804 55 A30 0.01896 -0.01776 -0.00154 0.35819 56 A31 -0.01172 -0.05228 0.00005 0.36025 57 A32 0.10597 -0.00829 0.00044 0.36048 58 A33 -0.14658 0.04883 -0.00002 0.37107 59 A34 0.04775 -0.00853 -0.00012 0.37115 60 A35 0.10043 -0.02032 0.00007 0.57149 61 A36 -0.09019 0.00679 0.00415 0.58717 62 A37 -0.01434 0.01375 -0.00001 1.10349 63 A38 0.02991 0.00988 0.00185 1.11459 64 A39 0.00749 -0.02172 0.000001000.00000 65 A40 0.04165 0.00856 0.000001000.00000 66 A41 -0.00026 0.00155 0.000001000.00000 67 A42 -0.05330 0.00619 0.000001000.00000 68 A43 -0.02296 -0.00682 0.000001000.00000 69 A44 0.04244 0.00842 0.000001000.00000 70 A45 0.02973 0.00941 0.000001000.00000 71 A46 0.00708 -0.02136 0.000001000.00000 72 A47 -0.05384 0.00637 0.000001000.00000 73 A48 -0.02275 -0.00660 0.000001000.00000 74 A49 -0.00004 0.00142 0.000001000.00000 75 D1 -0.22664 0.02095 0.000001000.00000 76 D2 -0.07260 0.00701 0.000001000.00000 77 D3 0.14836 -0.03006 0.000001000.00000 78 D4 0.21059 0.04954 0.000001000.00000 79 D5 0.09165 -0.00543 0.000001000.00000 80 D6 -0.02951 -0.01213 0.000001000.00000 81 D7 0.03273 0.06747 0.000001000.00000 82 D8 -0.08622 0.01250 0.000001000.00000 83 D9 0.22597 -0.02033 0.000001000.00000 84 D10 0.07190 -0.00536 0.000001000.00000 85 D11 -0.14652 0.02796 0.000001000.00000 86 D12 -0.20975 -0.04984 0.000001000.00000 87 D13 -0.11033 0.01438 0.000001000.00000 88 D14 0.03200 0.00897 0.000001000.00000 89 D15 -0.03123 -0.06883 0.000001000.00000 90 D16 0.06819 -0.00461 0.000001000.00000 91 D17 -0.00142 0.00131 0.000001000.00000 92 D18 0.04581 -0.09082 0.000001000.00000 93 D19 0.02792 -0.03603 0.000001000.00000 94 D20 -0.04551 0.09195 0.000001000.00000 95 D21 0.00171 -0.00018 0.000001000.00000 96 D22 -0.01618 0.05461 0.000001000.00000 97 D23 -0.02924 0.03709 0.000001000.00000 98 D24 0.01798 -0.05503 0.000001000.00000 99 D25 0.00009 -0.00025 0.000001000.00000 100 D26 -0.19930 0.03339 0.000001000.00000 101 D27 -0.09409 0.01993 0.000001000.00000 102 D28 -0.04627 -0.00492 0.000001000.00000 103 D29 -0.10727 0.02690 0.000001000.00000 104 D30 -0.00207 0.01345 0.000001000.00000 105 D31 0.04576 -0.01141 0.000001000.00000 106 D32 -0.00852 -0.00310 0.000001000.00000 107 D33 0.09668 -0.01655 0.000001000.00000 108 D34 0.14451 -0.04141 0.000001000.00000 109 D35 0.20591 -0.03367 0.000001000.00000 110 D36 0.09743 -0.01922 0.000001000.00000 111 D37 0.04793 0.00399 0.000001000.00000 112 D38 0.11021 -0.02740 0.000001000.00000 113 D39 0.00173 -0.01295 0.000001000.00000 114 D40 -0.04778 0.01026 0.000001000.00000 115 D41 0.00855 0.00279 0.000001000.00000 116 D42 -0.09993 0.01724 0.000001000.00000 117 D43 -0.14943 0.04045 0.000001000.00000 118 D44 0.04515 -0.01798 0.000001000.00000 119 D45 0.02406 -0.00539 0.000001000.00000 120 D46 -0.01094 -0.08310 0.000001000.00000 121 D47 -0.01212 -0.01252 0.000001000.00000 122 D48 -0.03321 0.00007 0.000001000.00000 123 D49 -0.06821 -0.07764 0.000001000.00000 124 D50 0.00124 0.00228 0.000001000.00000 125 D51 -0.05479 0.00594 0.000001000.00000 126 D52 0.05565 -0.00354 0.000001000.00000 127 D53 -0.00038 0.00012 0.000001000.00000 128 D54 -0.01150 0.00519 0.000001000.00000 129 D55 -0.02940 0.01018 0.000001000.00000 130 D56 -0.02811 0.02681 0.000001000.00000 131 D57 0.04697 0.04784 0.000001000.00000 132 D58 0.02907 0.05283 0.000001000.00000 133 D59 0.03036 0.06946 0.000001000.00000 134 D60 -0.00192 -0.02819 0.000001000.00000 135 D61 -0.01982 -0.02319 0.000001000.00000 136 D62 -0.01853 -0.00657 0.000001000.00000 137 D63 -0.06183 0.02426 0.000001000.00000 138 D64 -0.00266 0.02097 0.000001000.00000 139 D65 -0.02503 -0.00127 0.000001000.00000 140 D66 0.03414 -0.00456 0.000001000.00000 141 D67 0.01025 0.07923 0.000001000.00000 142 D68 0.06942 0.07594 0.000001000.00000 143 D69 0.04203 -0.03501 0.000001000.00000 144 D70 0.02516 -0.01359 0.000001000.00000 145 D71 0.04297 -0.01879 0.000001000.00000 146 D72 -0.03094 -0.06694 0.000001000.00000 147 D73 -0.04780 -0.04552 0.000001000.00000 148 D74 -0.02999 -0.05072 0.000001000.00000 149 D75 0.01822 0.01175 0.000001000.00000 150 D76 0.00136 0.03317 0.000001000.00000 151 D77 0.01916 0.02797 0.000001000.00000 152 D78 0.00042 -0.00063 0.000001000.00000 153 D79 -0.03081 -0.02448 0.000001000.00000 154 D80 0.01976 -0.02586 0.000001000.00000 155 D81 0.03177 0.02384 0.000001000.00000 156 D82 0.00053 -0.00001 0.000001000.00000 157 D83 0.05111 -0.00139 0.000001000.00000 158 D84 -0.01879 0.02509 0.000001000.00000 159 D85 -0.05003 0.00124 0.000001000.00000 160 D86 0.00055 -0.00014 0.000001000.00000 RFO step: Lambda0=1.186784951D-04 Lambda=-3.01214467D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.969 Iteration 1 RMS(Cart)= 0.05380655 RMS(Int)= 0.00334002 Iteration 2 RMS(Cart)= 0.00308290 RMS(Int)= 0.00148251 Iteration 3 RMS(Cart)= 0.00001319 RMS(Int)= 0.00148243 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00148243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64078 0.00361 0.00000 0.01553 0.01520 2.65598 R2 2.83346 -0.00166 0.00000 -0.00867 -0.00856 2.82490 R3 2.24414 0.00104 0.00000 0.00172 0.00172 2.24586 R4 2.64349 0.00368 0.00000 0.01638 0.01608 2.65956 R5 2.83168 -0.00162 0.00000 -0.00813 -0.00799 2.82369 R6 2.24394 0.00100 0.00000 0.00158 0.00158 2.24552 R7 2.57568 -0.00480 0.00000 -0.01352 -0.01361 2.56207 R8 2.01881 -0.00105 0.00000 -0.00335 -0.00335 2.01545 R9 4.66599 -0.00012 0.00000 -0.06856 -0.06894 4.59705 R10 2.01916 -0.00108 0.00000 -0.00358 -0.00358 2.01558 R11 4.59192 0.00057 0.00000 -0.05500 -0.05490 4.53702 R12 2.55909 -0.00768 0.00000 0.00819 0.00810 2.56720 R13 2.71507 -0.00403 0.00000 -0.05991 -0.05996 2.65511 R14 2.02312 0.00032 0.00000 0.00319 0.00319 2.02631 R15 2.03546 -0.00060 0.00000 -0.00692 -0.00692 2.02854 R16 2.87559 -0.00180 0.00000 -0.00299 -0.00291 2.87268 R17 2.55870 -0.00776 0.00000 0.00799 0.00802 2.56673 R18 2.03605 -0.00065 0.00000 -0.00720 -0.00720 2.02885 R19 2.87518 -0.00174 0.00000 -0.00237 -0.00203 2.87315 R20 2.02293 0.00034 0.00000 0.00333 0.00333 2.02627 R21 2.04320 -0.00003 0.00000 0.00113 0.00113 2.04434 R22 2.04856 0.00019 0.00000 0.00181 0.00181 2.05038 R23 2.96936 -0.00364 0.00000 -0.01049 -0.00996 2.95940 R24 2.04311 -0.00004 0.00000 0.00118 0.00118 2.04428 R25 2.04835 0.00019 0.00000 0.00182 0.00182 2.05018 A1 1.83020 -0.00119 0.00000 0.00528 0.00163 1.83184 A2 2.13890 0.00176 0.00000 0.00856 0.00967 2.14857 A3 2.31347 -0.00035 0.00000 -0.01194 -0.01087 2.30260 A4 1.86991 0.00255 0.00000 0.04037 0.03656 1.90647 A5 1.82866 -0.00121 0.00000 0.00551 0.00193 1.83059 A6 2.13673 0.00175 0.00000 0.00822 0.00935 2.14608 A7 2.31733 -0.00034 0.00000 -0.01213 -0.01104 2.30628 A8 1.87195 0.00289 0.00000 0.01946 0.01822 1.89017 A9 2.23362 -0.00746 0.00000 -0.07467 -0.07875 2.15487 A10 1.69071 -0.00110 0.00000 -0.02143 -0.02268 1.66803 A11 2.04991 0.00696 0.00000 0.10032 0.10153 2.15144 A12 1.85775 0.00071 0.00000 0.01148 0.01189 1.86965 A13 1.65502 -0.00431 0.00000 -0.07431 -0.07665 1.57837 A14 1.87028 0.00290 0.00000 0.02028 0.01920 1.88948 A15 2.23637 -0.00749 0.00000 -0.07647 -0.08140 2.15498 A16 1.70325 -0.00144 0.00000 -0.02704 -0.02869 1.67457 A17 2.04487 0.00697 0.00000 0.10209 0.10388 2.14875 A18 1.83339 0.00200 0.00000 0.02811 0.02864 1.86203 A19 1.67051 -0.00474 0.00000 -0.08051 -0.08420 1.58631 A20 2.05513 0.00409 0.00000 0.03908 0.03959 2.09473 A21 2.10069 -0.00042 0.00000 -0.00869 -0.01009 2.09060 A22 2.12471 -0.00390 0.00000 -0.03536 -0.03665 2.08806 A23 1.68629 -0.00174 0.00000 -0.03169 -0.03267 1.65362 A24 1.77873 -0.00074 0.00000 -0.01676 -0.01572 1.76301 A25 1.62813 -0.00200 0.00000 -0.02553 -0.02724 1.60089 A26 2.03818 0.00406 0.00000 0.03801 0.03714 2.07533 A27 2.16095 -0.00520 0.00000 -0.04475 -0.04609 2.11486 A28 2.00350 0.00291 0.00000 0.03703 0.03681 2.04030 A29 1.70950 -0.00211 0.00000 -0.03853 -0.03985 1.66965 A30 1.73689 0.00029 0.00000 -0.00021 0.00072 1.73761 A31 1.64293 -0.00237 0.00000 -0.03093 -0.03294 1.60999 A32 2.03782 0.00405 0.00000 0.03811 0.03750 2.07532 A33 2.16317 -0.00517 0.00000 -0.04573 -0.04743 2.11574 A34 2.00194 0.00289 0.00000 0.03747 0.03736 2.03930 A35 2.05091 0.00410 0.00000 0.04089 0.04153 2.09244 A36 2.12649 -0.00392 0.00000 -0.03647 -0.03779 2.08870 A37 2.10270 -0.00044 0.00000 -0.00980 -0.01130 2.09140 A38 1.91358 0.00145 0.00000 0.01248 0.01275 1.92633 A39 1.83580 0.00066 0.00000 0.01615 0.01610 1.85190 A40 1.94818 0.00231 0.00000 0.02637 0.02647 1.97465 A41 1.88628 -0.00046 0.00000 -0.01494 -0.01542 1.87086 A42 1.96970 -0.00250 0.00000 -0.02806 -0.02844 1.94126 A43 1.90444 -0.00136 0.00000 -0.01046 -0.01103 1.89341 A44 1.94818 0.00229 0.00000 0.02651 0.02690 1.97509 A45 1.91495 0.00148 0.00000 0.01178 0.01189 1.92684 A46 1.83396 0.00066 0.00000 0.01735 0.01729 1.85125 A47 1.96815 -0.00252 0.00000 -0.02783 -0.02824 1.93991 A48 1.90617 -0.00133 0.00000 -0.01116 -0.01189 1.89428 A49 1.88655 -0.00047 0.00000 -0.01502 -0.01548 1.87107 D1 0.50696 -0.00979 0.00000 -0.14569 -0.14762 0.35934 D2 -2.66798 -0.00376 0.00000 -0.09458 -0.09607 -2.76405 D3 -0.30417 0.00589 0.00000 0.08967 0.09044 -0.21373 D4 2.28232 0.01343 0.00000 0.21766 0.21272 2.49503 D5 -2.19565 0.00357 0.00000 0.06453 0.06596 -2.12969 D6 2.87559 -0.00108 0.00000 0.03054 0.03178 2.90737 D7 -0.82112 0.00646 0.00000 0.15853 0.15406 -0.66706 D8 0.98410 -0.00339 0.00000 0.00540 0.00730 0.99140 D9 -0.50903 0.00977 0.00000 0.14562 0.14753 -0.36150 D10 2.66169 0.00371 0.00000 0.09643 0.09796 2.75966 D11 0.31026 -0.00579 0.00000 -0.08979 -0.09048 0.21978 D12 -2.28579 -0.01337 0.00000 -0.21620 -0.21136 -2.49716 D13 2.22366 -0.00475 0.00000 -0.08080 -0.08209 2.14157 D14 -2.86483 0.00122 0.00000 -0.03266 -0.03385 -2.89868 D15 0.82230 -0.00636 0.00000 -0.15907 -0.15473 0.66757 D16 -0.95144 0.00226 0.00000 -0.02368 -0.02546 -0.97689 D17 -0.00392 -0.00007 0.00000 0.00004 0.00000 -0.00391 D18 -2.66082 -0.00149 0.00000 -0.04944 -0.05374 -2.71456 D19 1.79498 0.00011 0.00000 -0.01207 -0.01369 1.78129 D20 2.65866 0.00151 0.00000 0.05085 0.05538 2.71405 D21 0.00176 0.00009 0.00000 0.00137 0.00164 0.00340 D22 -1.82563 0.00169 0.00000 0.03875 0.04169 -1.78393 D23 -1.79884 -0.00019 0.00000 0.01217 0.01371 -1.78513 D24 1.82744 -0.00162 0.00000 -0.03731 -0.04003 1.78741 D25 0.00006 -0.00001 0.00000 0.00006 0.00002 0.00008 D26 -0.90637 -0.00687 0.00000 -0.04952 -0.04777 -0.95414 D27 1.17427 -0.00332 0.00000 -0.02344 -0.02206 1.15221 D28 -3.08099 -0.00095 0.00000 0.00538 0.00671 -3.07428 D29 1.01886 -0.00401 0.00000 -0.03369 -0.03378 0.98507 D30 3.09950 -0.00046 0.00000 -0.00761 -0.00808 3.09142 D31 -1.15577 0.00191 0.00000 0.02121 0.02070 -1.13507 D32 3.12166 0.00200 0.00000 0.04838 0.04847 -3.11306 D33 -1.08088 0.00555 0.00000 0.07446 0.07418 -1.00671 D34 0.94704 0.00792 0.00000 0.10328 0.10295 1.04999 D35 0.89691 0.00728 0.00000 0.05676 0.05441 0.95133 D36 -1.17950 0.00354 0.00000 0.02735 0.02566 -1.15384 D37 3.08068 0.00105 0.00000 -0.00424 -0.00561 3.07507 D38 -1.02508 0.00421 0.00000 0.03750 0.03725 -0.98783 D39 -3.10149 0.00047 0.00000 0.00810 0.00849 -3.09299 D40 1.15869 -0.00202 0.00000 -0.02349 -0.02277 1.13592 D41 -3.12175 -0.00205 0.00000 -0.04973 -0.04953 3.11190 D42 1.08503 -0.00579 0.00000 -0.07913 -0.07829 1.00674 D43 -0.93798 -0.00828 0.00000 -0.11072 -0.10956 -1.04753 D44 -1.17009 0.00136 0.00000 0.00870 0.00814 -1.16195 D45 -3.03651 0.00208 0.00000 0.03542 0.03575 -3.00076 D46 0.54837 -0.00342 0.00000 -0.05424 -0.05391 0.49446 D47 1.89469 -0.00223 0.00000 -0.06478 -0.06555 1.82913 D48 0.02827 -0.00151 0.00000 -0.03807 -0.03794 -0.00968 D49 -2.67004 -0.00701 0.00000 -0.12773 -0.12761 -2.79764 D50 0.00292 0.00002 0.00000 0.00029 0.00039 0.00330 D51 3.06054 -0.00353 0.00000 -0.07313 -0.07214 2.98839 D52 -3.06074 0.00349 0.00000 0.07354 0.07274 -2.98800 D53 -0.00312 -0.00005 0.00000 0.00012 0.00021 -0.00291 D54 -0.96925 -0.00008 0.00000 0.00008 0.00062 -0.96863 D55 -2.99365 -0.00058 0.00000 0.00297 0.00374 -2.98990 D56 1.22652 -0.00055 0.00000 -0.00788 -0.00726 1.21926 D57 -2.71835 0.00435 0.00000 0.06430 0.06373 -2.65462 D58 1.54043 0.00385 0.00000 0.06719 0.06686 1.60729 D59 -0.52259 0.00387 0.00000 0.05634 0.05585 -0.46674 D60 0.85865 -0.00136 0.00000 -0.02451 -0.02483 0.83382 D61 -1.16575 -0.00186 0.00000 -0.02162 -0.02171 -1.18745 D62 3.05442 -0.00184 0.00000 -0.03247 -0.03271 3.02170 D63 1.20137 -0.00234 0.00000 -0.02282 -0.02187 1.17951 D64 -1.85745 0.00134 0.00000 0.05094 0.05211 -1.80534 D65 3.03244 -0.00204 0.00000 -0.03397 -0.03424 2.99820 D66 -0.02638 0.00163 0.00000 0.03979 0.03974 0.01336 D67 -0.55210 0.00346 0.00000 0.05490 0.05445 -0.49765 D68 2.67226 0.00714 0.00000 0.12866 0.12843 2.80069 D69 -1.26747 0.00142 0.00000 0.02128 0.02040 -1.24707 D70 0.92731 0.00091 0.00000 0.01323 0.01245 0.93976 D71 2.95171 0.00143 0.00000 0.01054 0.00948 2.96119 D72 0.52075 -0.00399 0.00000 -0.05794 -0.05730 0.46345 D73 2.71554 -0.00449 0.00000 -0.06599 -0.06525 2.65028 D74 -1.54325 -0.00398 0.00000 -0.06869 -0.06823 -1.61148 D75 -3.05567 0.00174 0.00000 0.03000 0.03024 -3.02543 D76 -0.86089 0.00123 0.00000 0.02194 0.02229 -0.83860 D77 1.16351 0.00174 0.00000 0.01925 0.01931 1.18283 D78 0.00289 0.00007 0.00000 0.00052 0.00047 0.00337 D79 -2.16224 -0.00174 0.00000 -0.01442 -0.01417 -2.17641 D80 2.02317 0.00139 0.00000 0.03025 0.03009 2.05326 D81 2.16739 0.00189 0.00000 0.01614 0.01580 2.18319 D82 0.00225 0.00007 0.00000 0.00119 0.00116 0.00341 D83 -2.09552 0.00321 0.00000 0.04587 0.04542 -2.05010 D84 -2.01856 -0.00124 0.00000 -0.02805 -0.02793 -2.04650 D85 2.09948 -0.00306 0.00000 -0.04300 -0.04258 2.05691 D86 0.00171 0.00008 0.00000 0.00168 0.00168 0.00340 Item Value Threshold Converged? Maximum Force 0.013426 0.000450 NO RMS Force 0.003722 0.000300 NO Maximum Displacement 0.248464 0.001800 NO RMS Displacement 0.055611 0.001200 NO Predicted change in Energy=-2.218651D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687500 1.164802 -0.250256 2 8 0 -2.468929 0.024381 0.003117 3 6 0 -1.707046 -1.128383 -0.264073 4 6 0 -0.611954 -0.663671 -1.168251 5 6 0 -0.597881 0.692004 -1.157908 6 1 0 -0.227851 -1.246613 -1.974558 7 1 0 -0.203678 1.276759 -1.958094 8 8 0 -1.957835 -2.191751 0.203217 9 8 0 -1.919449 2.229225 0.224754 10 6 0 0.776028 -0.731432 1.357427 11 6 0 1.208370 -1.409770 0.262683 12 6 0 1.217457 1.351706 0.268141 13 6 0 0.782240 0.673570 1.361563 14 1 0 0.303000 -1.261958 2.160277 15 1 0 1.075139 -2.474287 0.225749 16 1 0 1.092254 2.417476 0.234614 17 1 0 0.311747 1.204118 2.165853 18 6 0 2.248557 -0.813955 -0.672141 19 1 0 2.123083 -1.204635 -1.673117 20 1 0 3.211331 -1.160270 -0.311052 21 6 0 2.251908 0.752090 -0.671013 22 1 0 2.124632 1.143381 -1.671491 23 1 0 3.217002 1.094626 -0.312842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405486 0.000000 3 C 2.293311 1.407381 0.000000 4 C 2.311456 2.300843 1.494230 0.000000 5 C 1.494872 2.300983 2.311493 1.355787 0.000000 6 H 3.304348 3.247931 2.264455 1.066530 2.135902 7 H 2.265165 3.247486 3.303715 2.134433 1.066598 8 O 3.397818 2.283089 1.188278 2.455066 3.466725 9 O 1.188457 2.283066 3.399647 3.466822 2.453843 10 C 3.499903 3.596548 2.992071 2.882731 3.200110 11 C 3.908657 3.955590 2.975954 2.432656 3.114173 12 C 2.956763 3.927019 3.871281 3.077615 2.400890 13 C 2.989798 3.582866 3.476532 3.183073 2.872770 14 H 3.957516 3.740534 3.152078 3.503454 3.954732 15 H 4.593661 4.342041 3.129207 2.840396 3.839127 16 H 3.087284 4.296803 4.545094 3.790227 2.787996 17 H 3.136259 3.715019 3.926910 3.931680 3.483829 18 C 4.425609 4.838746 3.989008 2.907101 3.256699 19 H 4.707368 5.040518 4.081802 2.833365 3.356534 20 H 5.422933 5.810977 4.918704 3.949545 4.319511 21 C 3.983253 4.823932 4.401715 3.233161 2.891707 22 H 4.068503 5.015703 4.671562 3.317768 2.807059 23 H 4.905404 5.794400 5.402814 4.299330 3.928049 6 7 8 9 10 6 H 0.000000 7 H 2.523541 0.000000 8 O 2.937488 4.447346 0.000000 9 O 4.447463 2.935283 4.421195 0.000000 10 C 3.517855 3.998166 3.307376 4.161014 0.000000 11 C 2.663568 3.760740 3.261884 4.798643 1.358501 12 C 3.724228 2.642227 4.758443 3.257623 2.391834 13 C 3.979584 3.515109 4.130356 3.318362 1.405022 14 H 4.168801 4.864441 3.131449 4.568795 1.072279 15 H 2.836603 4.524918 3.046188 5.575893 2.099453 16 H 4.477573 2.790813 5.527115 3.017597 3.358025 17 H 4.841513 4.156666 4.531541 3.130007 2.148364 18 C 2.831268 3.469613 4.512019 5.238095 2.508844 19 H 2.370552 3.413553 4.598795 5.633416 3.350025 20 H 3.821345 4.507121 5.296102 6.172574 2.983022 21 C 3.441402 2.821658 5.210798 4.514925 2.914382 22 H 3.367208 2.349672 5.595013 4.596672 3.808937 23 H 4.484385 3.800142 6.151872 5.287670 3.476009 11 12 13 14 15 11 C 0.000000 12 C 2.761497 0.000000 13 C 2.393623 1.358254 0.000000 14 H 2.107702 3.353752 2.147996 0.000000 15 H 1.073457 3.828873 3.359295 2.410049 0.000000 16 H 3.829110 1.073622 2.099364 4.227214 4.891800 17 H 3.355354 2.107938 1.072253 2.466098 4.228171 18 C 1.520158 2.576312 2.915264 3.465328 2.222571 19 H 2.150837 3.335194 3.812453 4.243925 2.513145 20 H 2.098398 3.258990 3.472908 3.817878 2.564783 21 C 2.575732 1.520407 2.509472 3.983822 3.549433 22 H 3.331538 2.151404 3.349948 4.877135 4.217639 23 H 3.261568 2.098049 2.984792 4.490124 4.196998 16 17 18 19 20 16 H 0.000000 17 H 2.410625 0.000000 18 C 3.549843 3.984728 0.000000 19 H 4.221579 4.880647 1.081817 0.000000 20 H 4.193865 4.486978 1.085012 1.743982 0.000000 21 C 2.222266 3.466462 1.566049 2.202176 2.169605 22 H 2.514430 4.244461 2.201186 2.348017 2.887649 23 H 2.562069 3.820526 2.170175 2.886799 2.254903 21 22 23 21 C 0.000000 22 H 1.081788 0.000000 23 H 1.084907 1.744012 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558990 -1.132424 -0.208636 2 8 0 2.315558 0.026185 0.037581 3 6 0 1.524167 1.160581 -0.222353 4 6 0 0.431990 0.670012 -1.116341 5 6 0 0.450079 -0.685616 -1.106032 6 1 0 0.026707 1.243628 -1.918960 7 1 0 0.062373 -1.279608 -1.902580 8 8 0 1.754083 2.229628 0.242709 9 8 0 1.820466 -2.191017 0.264060 10 6 0 -0.933600 0.705176 1.422176 11 6 0 -1.392050 1.372992 0.331593 12 6 0 -1.335776 -1.387926 0.336797 13 6 0 -0.906543 -0.699580 1.426197 14 1 0 -0.465786 1.246819 2.220647 15 1 0 -1.284382 2.440358 0.293550 16 1 0 -1.185720 -2.450440 0.301973 17 1 0 -0.416156 -1.218774 2.226001 18 6 0 -2.426526 0.752651 -0.593566 19 1 0 -2.319664 1.146092 -1.595620 20 1 0 -3.393812 1.076136 -0.223474 21 6 0 -2.392828 -0.813034 -0.592599 22 1 0 -2.265667 -1.201303 -1.594268 23 1 0 -3.346171 -1.178263 -0.225488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2323340 0.8351003 0.6439514 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.3659570547 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.24D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.002330 -0.007397 0.003442 Ang= -0.97 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.598336945 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0021 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 0.001213501 -0.004771643 -0.006334353 2 8 0.010516582 -0.000229952 0.019769040 3 6 0.001377118 0.005227466 -0.006035663 4 6 -0.010138305 0.019006657 -0.009759693 5 6 -0.010394119 -0.020484140 -0.009780171 6 1 0.005015582 -0.007456206 0.008787574 7 1 0.005137520 0.007429006 0.008953906 8 8 -0.004942720 -0.000655440 -0.004670011 9 8 -0.004766548 0.000658741 -0.004364799 10 6 0.006432055 -0.019628511 -0.008350784 11 6 0.005264048 0.003422759 0.015070903 12 6 0.005689610 -0.001874867 0.014872346 13 6 0.006627948 0.019260763 -0.008107528 14 1 -0.003716208 0.000407072 -0.001858294 15 1 -0.001451444 -0.000080224 -0.002398674 16 1 -0.001073267 0.000119204 -0.002069957 17 1 -0.003483387 -0.000348910 -0.001726449 18 6 -0.005299472 0.001807265 0.000567034 19 1 0.001224359 0.000471025 -0.000333723 20 1 0.000321956 -0.000514711 -0.001258348 21 6 -0.005205863 -0.001820822 0.000581045 22 1 0.001264099 -0.000324199 -0.000275041 23 1 0.000386954 0.000379668 -0.001278361 ------------------------------------------------------------------- Cartesian Forces: Max 0.020484140 RMS 0.007459283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013424898 RMS 0.002723774 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 --- -0.13887 0.00315 0.00391 0.00494 0.00705 Eigenvalues --- 0.00927 0.00992 0.01084 0.01707 0.02340 Eigenvalues --- 0.02597 0.02681 0.03239 0.03348 0.03422 Eigenvalues --- 0.04254 0.04531 0.04879 0.05147 0.06499 Eigenvalues --- 0.07012 0.07382 0.07648 0.07766 0.08363 Eigenvalues --- 0.08409 0.09447 0.09527 0.10801 0.10837 Eigenvalues --- 0.11129 0.12995 0.13199 0.14637 0.15749 Eigenvalues --- 0.15813 0.19989 0.20221 0.23087 0.23617 Eigenvalues --- 0.24659 0.24992 0.25211 0.26038 0.28435 Eigenvalues --- 0.29133 0.30037 0.30840 0.34244 0.35509 Eigenvalues --- 0.35526 0.35777 0.35798 0.35804 0.35823 Eigenvalues --- 0.36025 0.36048 0.37107 0.37115 0.57880 Eigenvalues --- 0.58766 1.10349 1.114581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R13 R7 R12 1 0.55735 0.54675 0.30206 -0.19122 -0.17798 R17 D20 D18 D49 D15 1 -0.17673 0.10923 -0.10757 -0.10592 -0.10551 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08926 -0.01876 0.02097 -0.13887 2 R2 -0.00622 0.00327 0.00005 0.00315 3 R3 -0.00022 -0.01361 0.00006 0.00391 4 R4 0.09026 -0.01747 -0.00007 0.00494 5 R5 -0.00594 0.00336 0.00503 0.00705 6 R6 -0.00027 -0.01357 0.00017 0.00927 7 R7 -0.05545 -0.19122 0.00086 0.00992 8 R8 -0.00377 -0.00487 -0.01094 0.01084 9 R9 -0.27109 0.55735 0.00085 0.01707 10 R10 -0.00375 -0.00444 -0.00014 0.02340 11 R11 -0.25517 0.54675 -0.00421 0.02597 12 R12 -0.03412 -0.17798 -0.00043 0.02681 13 R13 -0.29206 0.30206 0.00058 0.03239 14 R14 0.00032 0.00216 -0.00186 0.03348 15 R15 -0.00155 0.00123 -0.01121 0.03422 16 R16 -0.03759 -0.01196 0.00325 0.04254 17 R17 -0.03345 -0.17673 -0.00223 0.04531 18 R18 -0.00151 0.00075 -0.00001 0.04879 19 R19 -0.03639 -0.01137 0.00077 0.05147 20 R20 0.00031 0.00227 -0.00257 0.06499 21 R21 -0.00055 0.00105 0.00019 0.07012 22 R22 0.00085 -0.00076 -0.00011 0.07382 23 R23 -0.09712 0.01318 0.00168 0.07648 24 R24 -0.00056 0.00098 0.00140 0.07766 25 R25 0.00082 -0.00056 0.00044 0.08363 26 A1 -0.07060 0.02397 -0.00001 0.08409 27 A2 0.06617 -0.04556 0.00384 0.09447 28 A3 0.00162 0.02173 0.00113 0.09527 29 A4 0.10939 -0.06849 0.00061 0.10801 30 A5 -0.07024 0.02485 0.00060 0.10837 31 A6 0.06544 -0.04671 0.00042 0.11129 32 A7 0.00165 0.02204 -0.00009 0.12995 33 A8 0.06936 0.00917 -0.00004 0.13199 34 A9 -0.17699 0.02756 0.00016 0.14637 35 A10 0.00287 -0.03809 -0.00005 0.15749 36 A11 0.09949 0.00699 -0.00065 0.15813 37 A12 0.02235 -0.00251 -0.00027 0.19989 38 A13 -0.02724 -0.05370 -0.00006 0.20221 39 A14 0.07009 0.01104 0.00227 0.23087 40 A15 -0.17993 0.02662 0.00882 0.23617 41 A16 -0.00351 -0.03769 0.00002 0.24659 42 A17 0.10087 0.00779 0.00005 0.24992 43 A18 0.04319 -0.00982 0.00107 0.25211 44 A19 -0.03756 -0.04980 0.00021 0.26038 45 A20 0.09043 -0.01056 0.00012 0.28435 46 A21 -0.01600 0.00958 -0.00010 0.29133 47 A22 -0.08045 -0.00039 -0.00328 0.30037 48 A23 -0.01516 -0.01752 -0.01532 0.30840 49 A24 0.01369 -0.00835 -0.00255 0.34244 50 A25 -0.00047 -0.05947 0.00001 0.35509 51 A26 0.09255 -0.00250 0.00012 0.35526 52 A27 -0.14214 0.03632 -0.00006 0.35777 53 A28 0.04643 -0.00371 0.00047 0.35798 54 A29 -0.02218 -0.01304 0.00002 0.35804 55 A30 0.03109 -0.01888 -0.00064 0.35823 56 A31 -0.00677 -0.05652 0.00003 0.36025 57 A32 0.09336 -0.00193 0.00080 0.36048 58 A33 -0.14389 0.03557 -0.00001 0.37107 59 A34 0.04717 -0.00275 -0.00008 0.37115 60 A35 0.09087 -0.01137 -0.00038 0.57880 61 A36 -0.08063 -0.00035 -0.00839 0.58766 62 A37 -0.01665 0.01002 0.00001 1.10349 63 A38 0.02698 0.01230 -0.00059 1.11458 64 A39 0.01264 -0.01806 0.000001000.00000 65 A40 0.03789 0.01366 0.000001000.00000 66 A41 -0.00375 -0.00223 0.000001000.00000 67 A42 -0.05289 0.00098 0.000001000.00000 68 A43 -0.02082 -0.00894 0.000001000.00000 69 A44 0.03920 0.01366 0.000001000.00000 70 A45 0.02628 0.01152 0.000001000.00000 71 A46 0.01258 -0.01732 0.000001000.00000 72 A47 -0.05325 0.00126 0.000001000.00000 73 A48 -0.02123 -0.00897 0.000001000.00000 74 A49 -0.00354 -0.00237 0.000001000.00000 75 D1 -0.25050 -0.00910 0.000001000.00000 76 D2 -0.10861 -0.01624 0.000001000.00000 77 D3 0.15881 -0.00707 0.000001000.00000 78 D4 0.17461 0.09688 0.000001000.00000 79 D5 0.09755 0.01560 0.000001000.00000 80 D6 -0.00011 -0.00004 0.000001000.00000 81 D7 0.01570 0.10391 0.000001000.00000 82 D8 -0.06136 0.02263 0.000001000.00000 83 D9 0.25002 0.00991 0.000001000.00000 84 D10 0.10902 0.01827 0.000001000.00000 85 D11 -0.15743 0.00452 0.000001000.00000 86 D12 -0.17356 -0.09722 0.000001000.00000 87 D13 -0.11665 -0.01089 0.000001000.00000 88 D14 0.00119 -0.00377 0.000001000.00000 89 D15 -0.01495 -0.10551 0.000001000.00000 90 D16 0.04197 -0.01918 0.000001000.00000 91 D17 -0.00103 0.00162 0.000001000.00000 92 D18 0.06819 -0.10757 0.000001000.00000 93 D19 0.03899 -0.04032 0.000001000.00000 94 D20 -0.06713 0.10923 0.000001000.00000 95 D21 0.00209 0.00004 0.000001000.00000 96 D22 -0.02711 0.06729 0.000001000.00000 97 D23 -0.04002 0.04182 0.000001000.00000 98 D24 0.02919 -0.06737 0.000001000.00000 99 D25 -0.00001 -0.00013 0.000001000.00000 100 D26 -0.18008 0.02530 0.000001000.00000 101 D27 -0.08506 0.01611 0.000001000.00000 102 D28 -0.03557 -0.00289 0.000001000.00000 103 D29 -0.09982 0.02054 0.000001000.00000 104 D30 -0.00479 0.01134 0.000001000.00000 105 D31 0.04470 -0.00765 0.000001000.00000 106 D32 0.00135 0.00693 0.000001000.00000 107 D33 0.09637 -0.00227 0.000001000.00000 108 D34 0.14586 -0.02126 0.000001000.00000 109 D35 0.18585 -0.02429 0.000001000.00000 110 D36 0.08804 -0.01491 0.000001000.00000 111 D37 0.03710 0.00231 0.000001000.00000 112 D38 0.10242 -0.02023 0.000001000.00000 113 D39 0.00461 -0.01085 0.000001000.00000 114 D40 -0.04634 0.00637 0.000001000.00000 115 D41 -0.00116 -0.00751 0.000001000.00000 116 D42 -0.09897 0.00187 0.000001000.00000 117 D43 -0.14991 0.01909 0.000001000.00000 118 D44 0.04963 -0.01965 0.000001000.00000 119 D45 0.02068 0.00112 0.000001000.00000 120 D46 0.02053 -0.09548 0.000001000.00000 121 D47 -0.00332 -0.03009 0.000001000.00000 122 D48 -0.03226 -0.00932 0.000001000.00000 123 D49 -0.03241 -0.10592 0.000001000.00000 124 D50 0.00116 0.00225 0.000001000.00000 125 D51 -0.04716 -0.00924 0.000001000.00000 126 D52 0.04848 0.01181 0.000001000.00000 127 D53 0.00016 0.00032 0.000001000.00000 128 D54 -0.01367 0.00722 0.000001000.00000 129 D55 -0.02973 0.01366 0.000001000.00000 130 D56 -0.03381 0.02857 0.000001000.00000 131 D57 0.01866 0.06056 0.000001000.00000 132 D58 0.00260 0.06700 0.000001000.00000 133 D59 -0.00148 0.08191 0.000001000.00000 134 D60 0.00855 -0.03421 0.000001000.00000 135 D61 -0.00751 -0.02777 0.000001000.00000 136 D62 -0.01158 -0.01286 0.000001000.00000 137 D63 -0.06659 0.02301 0.000001000.00000 138 D64 -0.01245 0.03546 0.000001000.00000 139 D65 -0.02089 -0.00726 0.000001000.00000 140 D66 0.03326 0.00519 0.000001000.00000 141 D67 -0.02117 0.09199 0.000001000.00000 142 D68 0.03298 0.10443 0.000001000.00000 143 D69 0.04954 -0.03390 0.000001000.00000 144 D70 0.02936 -0.01280 0.000001000.00000 145 D71 0.04527 -0.01941 0.000001000.00000 146 D72 0.00131 -0.07970 0.000001000.00000 147 D73 -0.01888 -0.05861 0.000001000.00000 148 D74 -0.00297 -0.06521 0.000001000.00000 149 D75 0.01105 0.01754 0.000001000.00000 150 D76 -0.00914 0.03864 0.000001000.00000 151 D77 0.00677 0.03203 0.000001000.00000 152 D78 0.00005 -0.00066 0.000001000.00000 153 D79 -0.02301 -0.02752 0.000001000.00000 154 D80 0.02527 -0.01987 0.000001000.00000 155 D81 0.02339 0.02706 0.000001000.00000 156 D82 0.00033 0.00020 0.000001000.00000 157 D83 0.04860 0.00785 0.000001000.00000 158 D84 -0.02469 0.01943 0.000001000.00000 159 D85 -0.04775 -0.00743 0.000001000.00000 160 D86 0.00053 0.00022 0.000001000.00000 RFO step: Lambda0=3.096316483D-03 Lambda=-1.18111043D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.890 Iteration 1 RMS(Cart)= 0.05030538 RMS(Int)= 0.00151134 Iteration 2 RMS(Cart)= 0.00175399 RMS(Int)= 0.00059960 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00059959 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65598 -0.00503 0.00000 -0.00471 -0.00475 2.65123 R2 2.82490 -0.00151 0.00000 -0.00952 -0.00952 2.81538 R3 2.24586 -0.00022 0.00000 0.00447 0.00447 2.25032 R4 2.65956 -0.00511 0.00000 -0.00494 -0.00496 2.65461 R5 2.82369 -0.00160 0.00000 -0.00979 -0.00977 2.81392 R6 2.24552 -0.00021 0.00000 0.00445 0.00445 2.24997 R7 2.56207 -0.01025 0.00000 0.01642 0.01679 2.57885 R8 2.01545 -0.00076 0.00000 -0.00194 -0.00194 2.01351 R9 4.59705 0.00363 0.00000 -0.19846 -0.19837 4.39868 R10 2.01558 -0.00075 0.00000 -0.00208 -0.00208 2.01350 R11 4.53702 0.00448 0.00000 -0.18017 -0.18006 4.35697 R12 2.56720 -0.01197 0.00000 0.01144 0.01122 2.57841 R13 2.65511 0.01342 0.00000 -0.02615 -0.02664 2.62847 R14 2.02631 0.00005 0.00000 0.00058 0.00058 2.02689 R15 2.02854 0.00034 0.00000 -0.00117 -0.00117 2.02737 R16 2.87268 -0.00123 0.00000 -0.00210 -0.00205 2.87064 R17 2.56673 -0.01168 0.00000 0.01264 0.01237 2.57910 R18 2.02885 0.00031 0.00000 -0.00125 -0.00125 2.02760 R19 2.87315 -0.00123 0.00000 -0.00207 -0.00200 2.87115 R20 2.02627 0.00006 0.00000 0.00064 0.00064 2.02691 R21 2.04434 0.00000 0.00000 0.00021 0.00021 2.04455 R22 2.05038 0.00003 0.00000 0.00077 0.00077 2.05115 R23 2.95940 -0.00013 0.00000 -0.00366 -0.00350 2.95590 R24 2.04428 -0.00001 0.00000 0.00023 0.00023 2.04452 R25 2.05018 0.00004 0.00000 0.00076 0.00076 2.05094 A1 1.83184 0.00268 0.00000 0.01155 0.00895 1.84079 A2 2.14857 -0.00307 0.00000 0.00254 0.00384 2.15241 A3 2.30260 0.00036 0.00000 -0.01401 -0.01272 2.28988 A4 1.90647 -0.00240 0.00000 0.02586 0.02243 1.92890 A5 1.83059 0.00272 0.00000 0.01164 0.00906 1.83965 A6 2.14608 -0.00303 0.00000 0.00317 0.00447 2.15054 A7 2.30628 0.00027 0.00000 -0.01469 -0.01342 2.29286 A8 1.89017 -0.00013 0.00000 0.00413 0.00302 1.89319 A9 2.15487 -0.00188 0.00000 -0.02514 -0.02538 2.12949 A10 1.66803 0.00013 0.00000 -0.00091 -0.00080 1.66722 A11 2.15144 0.00308 0.00000 0.04125 0.04137 2.19281 A12 1.86965 0.00069 0.00000 0.00422 0.00453 1.87417 A13 1.57837 -0.00324 0.00000 -0.04906 -0.04927 1.52910 A14 1.88948 -0.00015 0.00000 0.00391 0.00279 1.89228 A15 2.15498 -0.00190 0.00000 -0.02607 -0.02648 2.12849 A16 1.67457 -0.00006 0.00000 -0.00367 -0.00360 1.67097 A17 2.14875 0.00312 0.00000 0.04172 0.04213 2.19088 A18 1.86203 0.00134 0.00000 0.01681 0.01706 1.87909 A19 1.58631 -0.00360 0.00000 -0.05555 -0.05604 1.53027 A20 2.09473 -0.00014 0.00000 0.00216 0.00207 2.09679 A21 2.09060 -0.00004 0.00000 -0.00756 -0.00842 2.08218 A22 2.08806 -0.00007 0.00000 -0.00317 -0.00412 2.08394 A23 1.65362 -0.00027 0.00000 -0.00225 -0.00207 1.65155 A24 1.76301 -0.00050 0.00000 -0.02487 -0.02462 1.73839 A25 1.60089 -0.00145 0.00000 0.01046 0.01008 1.61097 A26 2.07533 0.00006 0.00000 0.00690 0.00639 2.08172 A27 2.11486 0.00027 0.00000 -0.00910 -0.00887 2.10598 A28 2.04030 0.00045 0.00000 0.00759 0.00777 2.04807 A29 1.66965 -0.00067 0.00000 -0.00998 -0.00984 1.65981 A30 1.73761 0.00017 0.00000 -0.00770 -0.00747 1.73014 A31 1.60999 -0.00170 0.00000 0.00538 0.00494 1.61493 A32 2.07532 0.00006 0.00000 0.00622 0.00581 2.08113 A33 2.11574 0.00027 0.00000 -0.00939 -0.00915 2.10659 A34 2.03930 0.00043 0.00000 0.00727 0.00740 2.04670 A35 2.09244 -0.00017 0.00000 0.00323 0.00312 2.09557 A36 2.08870 -0.00008 0.00000 -0.00378 -0.00468 2.08402 A37 2.09140 -0.00002 0.00000 -0.00820 -0.00902 2.08237 A38 1.92633 0.00058 0.00000 -0.00254 -0.00248 1.92385 A39 1.85190 0.00016 0.00000 0.01332 0.01333 1.86523 A40 1.97465 0.00045 0.00000 0.00104 0.00077 1.97542 A41 1.87086 -0.00053 0.00000 -0.00867 -0.00867 1.86219 A42 1.94126 -0.00080 0.00000 -0.00889 -0.00886 1.93240 A43 1.89341 0.00012 0.00000 0.00647 0.00648 1.89989 A44 1.97509 0.00031 0.00000 0.00016 -0.00008 1.97500 A45 1.92684 0.00063 0.00000 -0.00258 -0.00254 1.92431 A46 1.85125 0.00021 0.00000 0.01417 0.01418 1.86543 A47 1.93991 -0.00076 0.00000 -0.00846 -0.00844 1.93147 A48 1.89428 0.00017 0.00000 0.00635 0.00635 1.90063 A49 1.87107 -0.00057 0.00000 -0.00887 -0.00887 1.86220 D1 0.35934 -0.00664 0.00000 -0.13224 -0.13306 0.22628 D2 -2.76405 -0.00483 0.00000 -0.13625 -0.13724 -2.90129 D3 -0.21373 0.00353 0.00000 0.08165 0.08159 -0.13214 D4 2.49503 0.00686 0.00000 0.13797 0.13691 2.63194 D5 -2.12969 0.00215 0.00000 0.06406 0.06394 -2.06575 D6 2.90737 0.00145 0.00000 0.08646 0.08651 2.99388 D7 -0.66706 0.00477 0.00000 0.14279 0.14184 -0.52522 D8 0.99140 0.00007 0.00000 0.06887 0.06887 1.06027 D9 -0.36150 0.00663 0.00000 0.13164 0.13245 -0.22904 D10 2.75966 0.00484 0.00000 0.13670 0.13773 2.89739 D11 0.21978 -0.00349 0.00000 -0.07997 -0.07991 0.13987 D12 -2.49716 -0.00683 0.00000 -0.13839 -0.13725 -2.63441 D13 2.14157 -0.00273 0.00000 -0.07485 -0.07467 2.06690 D14 -2.89868 -0.00143 0.00000 -0.08605 -0.08614 -2.98482 D15 0.66757 -0.00477 0.00000 -0.14447 -0.14348 0.52409 D16 -0.97689 -0.00067 0.00000 -0.08093 -0.08089 -1.05778 D17 -0.00391 -0.00001 0.00000 -0.00094 -0.00095 -0.00486 D18 -2.71456 -0.00180 0.00000 -0.03655 -0.03745 -2.75201 D19 1.78129 0.00041 0.00000 0.00320 0.00305 1.78434 D20 2.71405 0.00185 0.00000 0.03762 0.03863 2.75267 D21 0.00340 0.00006 0.00000 0.00201 0.00212 0.00553 D22 -1.78393 0.00227 0.00000 0.04177 0.04262 -1.74131 D23 -1.78513 -0.00038 0.00000 -0.00322 -0.00306 -1.78819 D24 1.78741 -0.00217 0.00000 -0.03883 -0.03956 1.74785 D25 0.00008 0.00004 0.00000 0.00092 0.00094 0.00101 D26 -0.95414 0.00003 0.00000 -0.00854 -0.00751 -0.96165 D27 1.15221 -0.00010 0.00000 -0.00726 -0.00643 1.14578 D28 -3.07428 -0.00005 0.00000 -0.00039 0.00044 -3.07384 D29 0.98507 0.00009 0.00000 -0.00351 -0.00356 0.98152 D30 3.09142 -0.00003 0.00000 -0.00222 -0.00248 3.08895 D31 -1.13507 0.00001 0.00000 0.00464 0.00439 -1.13068 D32 -3.11306 0.00231 0.00000 0.02285 0.02322 -3.08984 D33 -1.00671 0.00219 0.00000 0.02414 0.02430 -0.98241 D34 1.04999 0.00223 0.00000 0.03100 0.03116 1.08115 D35 0.95133 0.00010 0.00000 0.01046 0.00936 0.96068 D36 -1.15384 0.00017 0.00000 0.00821 0.00733 -1.14651 D37 3.07507 0.00007 0.00000 0.00066 -0.00026 3.07481 D38 -0.98783 -0.00002 0.00000 0.00378 0.00377 -0.98405 D39 -3.09299 0.00005 0.00000 0.00153 0.00175 -3.09124 D40 1.13592 -0.00006 0.00000 -0.00602 -0.00584 1.13008 D41 3.11190 -0.00231 0.00000 -0.02371 -0.02387 3.08803 D42 1.00674 -0.00224 0.00000 -0.02597 -0.02590 0.98084 D43 -1.04753 -0.00234 0.00000 -0.03351 -0.03349 -1.08102 D44 -1.16195 0.00058 0.00000 0.00405 0.00447 -1.15748 D45 -3.00076 0.00131 0.00000 0.03277 0.03298 -2.96778 D46 0.49446 -0.00126 0.00000 0.01373 0.01383 0.50829 D47 1.82913 -0.00142 0.00000 -0.06154 -0.06122 1.76792 D48 -0.00968 -0.00068 0.00000 -0.03282 -0.03271 -0.04238 D49 -2.79764 -0.00326 0.00000 -0.05186 -0.05186 -2.84950 D50 0.00330 0.00001 0.00000 0.00017 0.00018 0.00348 D51 2.98839 -0.00200 0.00000 -0.06443 -0.06467 2.92372 D52 -2.98800 0.00200 0.00000 0.06605 0.06631 -2.92169 D53 -0.00291 -0.00001 0.00000 0.00145 0.00146 -0.00146 D54 -0.96863 0.00009 0.00000 0.00315 0.00309 -0.96554 D55 -2.98990 0.00033 0.00000 0.00728 0.00722 -2.98269 D56 1.21926 -0.00017 0.00000 -0.00985 -0.00998 1.20928 D57 -2.65462 0.00127 0.00000 0.00031 0.00033 -2.65429 D58 1.60729 0.00151 0.00000 0.00443 0.00446 1.61175 D59 -0.46674 0.00101 0.00000 -0.01270 -0.01274 -0.47947 D60 0.83382 -0.00118 0.00000 -0.01832 -0.01828 0.81554 D61 -1.18745 -0.00094 0.00000 -0.01419 -0.01416 -1.20161 D62 3.02170 -0.00144 0.00000 -0.03132 -0.03135 2.99036 D63 1.17951 -0.00113 0.00000 -0.01501 -0.01540 1.16411 D64 -1.80534 0.00089 0.00000 0.04929 0.04900 -1.75634 D65 2.99820 -0.00131 0.00000 -0.02843 -0.02863 2.96958 D66 0.01336 0.00071 0.00000 0.03587 0.03577 0.04913 D67 -0.49765 0.00125 0.00000 -0.01363 -0.01374 -0.51139 D68 2.80069 0.00327 0.00000 0.05067 0.05066 2.85135 D69 -1.24707 0.00073 0.00000 0.02095 0.02106 -1.22601 D70 0.93976 0.00046 0.00000 0.00782 0.00787 0.94763 D71 2.96119 0.00022 0.00000 0.00391 0.00396 2.96515 D72 0.46345 -0.00107 0.00000 0.01137 0.01141 0.47486 D73 2.65028 -0.00135 0.00000 -0.00177 -0.00178 2.64850 D74 -1.61148 -0.00158 0.00000 -0.00568 -0.00569 -1.61717 D75 -3.02543 0.00137 0.00000 0.02576 0.02579 -2.99964 D76 -0.83860 0.00109 0.00000 0.01263 0.01260 -0.82600 D77 1.18283 0.00085 0.00000 0.00872 0.00869 1.19152 D78 0.00337 0.00003 0.00000 0.00064 0.00063 0.00400 D79 -2.17641 -0.00045 0.00000 0.01065 0.01067 -2.16574 D80 2.05326 0.00059 0.00000 0.02250 0.02250 2.07577 D81 2.18319 0.00052 0.00000 -0.00900 -0.00903 2.17416 D82 0.00341 0.00004 0.00000 0.00102 0.00101 0.00442 D83 -2.05010 0.00107 0.00000 0.01286 0.01285 -2.03725 D84 -2.04650 -0.00052 0.00000 -0.02076 -0.02077 -2.06727 D85 2.05691 -0.00100 0.00000 -0.01075 -0.01074 2.04617 D86 0.00340 0.00004 0.00000 0.00110 0.00110 0.00450 Item Value Threshold Converged? Maximum Force 0.013425 0.000450 NO RMS Force 0.002724 0.000300 NO Maximum Displacement 0.239617 0.001800 NO RMS Displacement 0.050053 0.001200 NO Predicted change in Energy=-6.106004D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.633031 1.166101 -0.216091 2 8 0 -2.362185 0.018521 0.129917 3 6 0 -1.656576 -1.140935 -0.232194 4 6 0 -0.563479 -0.674709 -1.129455 5 6 0 -0.546439 0.689801 -1.117235 6 1 0 -0.160260 -1.293779 -1.897223 7 1 0 -0.131395 1.310657 -1.877208 8 8 0 -1.940428 -2.227463 0.163394 9 8 0 -1.894527 2.254528 0.190111 10 6 0 0.744421 -0.720074 1.336209 11 6 0 1.174281 -1.404110 0.236662 12 6 0 1.190864 1.355594 0.244501 13 6 0 0.754493 0.670804 1.341461 14 1 0 0.217778 -1.245751 2.108705 15 1 0 1.012800 -2.463290 0.181475 16 1 0 1.046236 2.417743 0.197955 17 1 0 0.234368 1.198290 2.117144 18 6 0 2.227856 -0.810049 -0.682393 19 1 0 2.105201 -1.191015 -1.687575 20 1 0 3.190606 -1.165899 -0.329368 21 6 0 2.235379 0.754128 -0.680514 22 1 0 2.111917 1.137747 -1.684568 23 1 0 3.202743 1.100575 -0.331110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402971 0.000000 3 C 2.307213 1.404759 0.000000 4 C 2.316627 2.302592 1.489062 0.000000 5 C 1.489833 2.302811 2.316743 1.364671 0.000000 6 H 3.323593 3.268012 2.243801 1.065505 2.166127 7 H 2.243906 3.267199 3.323034 2.165066 1.065497 8 O 3.428525 2.285486 1.190632 2.445096 3.477592 9 O 1.190821 2.285182 3.429888 3.477553 2.444354 10 C 3.408749 3.413453 2.898585 2.791444 3.110217 11 C 3.833010 3.813379 2.881464 2.327683 3.029583 12 C 2.867479 3.798032 3.816780 3.014565 2.305607 13 C 2.893365 3.406903 3.401770 3.106908 2.781720 14 H 3.827166 3.488580 3.000665 3.379664 3.838889 15 H 4.508987 4.189578 3.007542 2.720702 3.749648 16 H 2.986053 4.168720 4.489366 3.730477 2.692976 17 H 2.988679 3.476063 3.816678 3.832114 3.365922 18 C 4.362230 4.734433 3.924408 2.830147 3.183606 19 H 4.657857 4.972302 4.033807 2.774873 3.300598 20 H 5.358967 5.696251 4.848220 3.869697 4.246158 21 C 3.917908 4.726046 4.351961 3.174386 2.816624 22 H 4.022668 4.956068 4.637167 3.278854 2.754882 23 H 4.837585 5.687865 5.352301 4.239506 3.852673 6 7 8 9 10 6 H 0.000000 7 H 2.604673 0.000000 8 O 2.878699 4.467097 0.000000 9 O 4.467117 2.876341 4.482306 0.000000 10 C 3.406268 3.900894 3.294864 4.138339 0.000000 11 C 2.519253 3.680108 3.222528 4.775498 1.364436 12 C 3.664927 2.500408 4.759187 3.214138 2.387370 13 C 3.896849 3.399124 4.129212 3.294101 1.390924 14 H 4.024012 4.748120 3.066895 4.516059 1.072585 15 H 2.657972 4.448600 2.962684 5.541700 2.108136 16 H 4.429538 2.630353 5.522617 2.945299 3.351509 17 H 4.741443 4.012638 4.503628 3.059623 2.133105 18 C 2.722666 3.389844 4.483192 5.210272 2.506676 19 H 2.277460 3.361054 4.568087 5.603150 3.349145 20 H 3.701732 4.423215 5.262817 6.150427 2.992779 21 C 3.378371 2.709875 5.199945 4.479432 2.909192 22 H 3.334716 2.258198 5.582213 4.562150 3.800873 23 H 4.415363 3.681173 6.145940 5.252185 3.483972 11 12 13 14 15 11 C 0.000000 12 C 2.759764 0.000000 13 C 2.387900 1.364800 0.000000 14 H 2.108203 3.345018 2.133051 0.000000 15 H 1.072840 3.823553 3.351840 2.414265 0.000000 16 H 3.824193 1.072961 2.108202 4.214083 4.881176 17 H 3.345465 2.108655 1.072594 2.444112 4.214255 18 C 1.519076 2.573808 2.908557 3.467056 2.226171 19 H 2.148187 3.324777 3.803398 4.239941 2.511050 20 H 2.107772 3.268978 3.478475 3.845554 2.585928 21 C 2.573933 1.519350 2.507658 3.981202 3.548170 22 H 3.321343 2.148744 3.349251 4.863922 4.202100 23 H 3.272685 2.108084 2.996018 4.513087 4.214229 16 17 18 19 20 16 H 0.000000 17 H 2.414432 0.000000 18 C 3.548222 3.980556 0.000000 19 H 4.207109 4.866691 1.081929 0.000000 20 H 4.209380 4.507123 1.085422 1.738810 0.000000 21 C 2.225620 3.468172 1.564196 2.194243 2.173077 22 H 2.513556 4.240504 2.193560 2.328773 2.882172 23 H 2.581737 3.848993 2.173542 2.880275 2.266506 21 22 23 21 C 0.000000 22 H 1.081911 0.000000 23 H 1.085312 1.738716 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503806 -1.147491 -0.224278 2 8 0 2.227128 0.010100 0.099937 3 6 0 1.491052 1.159674 -0.231751 4 6 0 0.373626 0.679622 -1.090946 5 6 0 0.378155 -0.685023 -1.083719 6 1 0 -0.066573 1.295038 -1.841137 7 1 0 -0.054392 -1.309586 -1.830785 8 8 0 1.772150 2.249093 0.157808 9 8 0 1.796605 -2.233135 0.167766 10 6 0 -0.844970 0.695825 1.420412 11 6 0 -1.324770 1.376958 0.339886 12 6 0 -1.298354 -1.382678 0.336992 13 6 0 -0.833322 -0.695050 1.420316 14 1 0 -0.298985 1.226919 2.175580 15 1 0 -1.181796 2.438720 0.283264 16 1 0 -1.139081 -2.442269 0.280906 17 1 0 -0.277438 -1.217098 2.174582 18 6 0 -2.401513 0.769781 -0.543036 19 1 0 -2.321129 1.156176 -1.550413 20 1 0 -3.356284 1.109304 -0.154091 21 6 0 -2.384758 -0.794319 -0.547307 22 1 0 -2.291695 -1.172403 -1.556724 23 1 0 -3.333403 -1.157062 -0.164696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2334860 0.8722546 0.6574188 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.5106775322 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.001725 -0.010868 0.003791 Ang= -1.33 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603773826 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0021 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 0.000262098 -0.005984001 -0.006972575 2 8 0.008800384 -0.000338929 0.015584311 3 6 0.000482397 0.006548987 -0.006679140 4 6 -0.005554933 0.014256540 -0.005743528 5 6 -0.006615315 -0.014819500 -0.006294706 6 1 0.001439692 -0.002970611 0.004072729 7 1 0.001339927 0.002953250 0.004016086 8 8 -0.004570733 0.002413294 -0.002855975 9 8 -0.004514466 -0.002444572 -0.002692360 10 6 0.003894958 -0.021494435 -0.004073471 11 6 0.002406631 0.007306806 0.009201809 12 6 0.002784049 -0.006638364 0.009332806 13 6 0.004296768 0.021268773 -0.004050578 14 1 -0.000812897 0.000241584 -0.000285254 15 1 -0.000690745 -0.000276335 -0.001438458 16 1 -0.000618067 0.000289759 -0.001311906 17 1 -0.000622774 -0.000188881 -0.000205012 18 6 -0.001850446 -0.000306797 0.000137642 19 1 0.001021128 -0.000029276 -0.000112219 20 1 -0.000118970 0.000247278 0.000081894 21 6 -0.001752714 0.000187770 0.000267263 22 1 0.001053148 0.000138058 -0.000073493 23 1 -0.000059121 -0.000360397 0.000094135 ------------------------------------------------------------------- Cartesian Forces: Max 0.021494435 RMS 0.005976220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013621356 RMS 0.002422874 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 --- -0.12943 0.00314 0.00408 0.00499 0.00771 Eigenvalues --- 0.00891 0.00942 0.01006 0.01730 0.02268 Eigenvalues --- 0.02457 0.02597 0.03104 0.03214 0.03355 Eigenvalues --- 0.04303 0.04599 0.04852 0.05149 0.06758 Eigenvalues --- 0.07081 0.07457 0.07716 0.07832 0.08381 Eigenvalues --- 0.08401 0.09399 0.09570 0.10728 0.10922 Eigenvalues --- 0.11082 0.12828 0.13192 0.14529 0.15551 Eigenvalues --- 0.15646 0.20034 0.20184 0.23110 0.23512 Eigenvalues --- 0.24646 0.24996 0.25249 0.26070 0.28407 Eigenvalues --- 0.29298 0.30125 0.30722 0.34471 0.35509 Eigenvalues --- 0.35528 0.35777 0.35799 0.35804 0.35829 Eigenvalues --- 0.36025 0.36048 0.37107 0.37115 0.58325 Eigenvalues --- 0.58765 1.10349 1.114651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R13 R7 R12 1 0.51060 0.50469 0.29412 -0.18533 -0.17217 R17 D15 D7 D12 D4 1 -0.17058 -0.15788 0.15565 -0.14321 0.14245 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07918 -0.01900 0.01969 -0.12943 2 R2 -0.00454 0.00228 0.00017 0.00314 3 R3 0.00017 -0.01245 -0.00007 0.00408 4 R4 0.07980 -0.01765 -0.00018 0.00499 5 R5 -0.00425 0.00243 -0.00383 0.00771 6 R6 0.00015 -0.01243 0.00624 0.00891 7 R7 -0.02979 -0.18533 0.00064 0.00942 8 R8 -0.00193 -0.00512 -0.00069 0.01006 9 R9 -0.34599 0.51060 -0.00005 0.01730 10 R10 -0.00193 -0.00473 -0.00006 0.02268 11 R11 -0.32691 0.50469 -0.00297 0.02457 12 R12 -0.01542 -0.17217 -0.00010 0.02597 13 R13 -0.27559 0.29412 0.00408 0.03104 14 R14 0.00019 0.00240 -0.00037 0.03214 15 R15 -0.00082 0.00058 0.00020 0.03355 16 R16 -0.03048 -0.01187 -0.00036 0.04303 17 R17 -0.01465 -0.17058 -0.00146 0.04599 18 R18 -0.00080 0.00008 -0.00004 0.04852 19 R19 -0.02925 -0.01117 -0.00082 0.05149 20 R20 0.00019 0.00254 0.00334 0.06758 21 R21 -0.00025 0.00118 0.00034 0.07081 22 R22 0.00045 -0.00050 -0.00033 0.07457 23 R23 -0.08744 0.01347 0.00046 0.07716 24 R24 -0.00025 0.00111 -0.00015 0.07832 25 R25 0.00044 -0.00030 0.00068 0.08381 26 A1 -0.06842 0.02431 -0.00022 0.08401 27 A2 0.06386 -0.04263 0.00321 0.09399 28 A3 0.00266 0.01850 0.00074 0.09570 29 A4 0.09135 -0.06150 0.00317 0.10728 30 A5 -0.06803 0.02528 0.00090 0.10922 31 A6 0.06345 -0.04372 0.00046 0.11082 32 A7 0.00252 0.01866 0.00009 0.12828 33 A8 0.05622 0.01034 0.00029 0.13192 34 A9 -0.16396 0.01831 -0.00007 0.14529 35 A10 0.01588 -0.04019 -0.00009 0.15551 36 A11 0.08895 0.01698 -0.00031 0.15646 37 A12 0.02463 -0.00257 -0.00184 0.20034 38 A13 -0.01403 -0.06931 -0.00012 0.20184 39 A14 0.05663 0.01242 0.00183 0.23110 40 A15 -0.16725 0.01674 0.01049 0.23512 41 A16 0.00885 -0.04087 0.00000 0.24646 42 A17 0.09079 0.01826 0.00010 0.24996 43 A18 0.04441 -0.00598 -0.00012 0.25249 44 A19 -0.02541 -0.06725 0.00169 0.26070 45 A20 0.07727 -0.00817 -0.00005 0.28407 46 A21 -0.01503 0.00515 -0.00012 0.29298 47 A22 -0.06911 -0.00299 -0.00480 0.30125 48 A23 -0.00218 -0.02066 -0.01099 0.30722 49 A24 0.02037 -0.01632 -0.00633 0.34471 50 A25 0.01115 -0.05728 0.00001 0.35509 51 A26 0.08019 -0.00039 0.00069 0.35528 52 A27 -0.13434 0.03354 -0.00005 0.35777 53 A28 0.04189 -0.00188 -0.00004 0.35799 54 A29 -0.01068 -0.01777 -0.00003 0.35804 55 A30 0.03829 -0.02242 0.00009 0.35829 56 A31 0.00421 -0.05545 0.00000 0.36025 57 A32 0.08092 0.00018 0.00056 0.36048 58 A33 -0.13614 0.03244 0.00002 0.37107 59 A34 0.04240 -0.00059 0.00015 0.37115 60 A35 0.07789 -0.00863 -0.00085 0.58325 61 A36 -0.06921 -0.00315 -0.01079 0.58765 62 A37 -0.01581 0.00536 0.00005 1.10349 63 A38 0.02337 0.01122 -0.00353 1.11465 64 A39 0.01438 -0.01482 0.000001000.00000 65 A40 0.03089 0.01528 0.000001000.00000 66 A41 -0.00341 -0.00476 0.000001000.00000 67 A42 -0.04877 -0.00120 0.000001000.00000 68 A43 -0.01669 -0.00772 0.000001000.00000 69 A44 0.03217 0.01516 0.000001000.00000 70 A45 0.02256 0.01028 0.000001000.00000 71 A46 0.01442 -0.01378 0.000001000.00000 72 A47 -0.04896 -0.00080 0.000001000.00000 73 A48 -0.01726 -0.00787 0.000001000.00000 74 A49 -0.00322 -0.00495 0.000001000.00000 75 D1 -0.25490 -0.04558 0.000001000.00000 76 D2 -0.12792 -0.05808 0.000001000.00000 77 D3 0.15746 0.01946 0.000001000.00000 78 D4 0.13565 0.14245 0.000001000.00000 79 D5 0.09277 0.03913 0.000001000.00000 80 D6 0.01706 0.03265 0.000001000.00000 81 D7 -0.00474 0.15565 0.000001000.00000 82 D8 -0.04762 0.05232 0.000001000.00000 83 D9 0.25457 0.04640 0.000001000.00000 84 D10 0.12867 0.06024 0.000001000.00000 85 D11 -0.15635 -0.02170 0.000001000.00000 86 D12 -0.13442 -0.14321 0.000001000.00000 87 D13 -0.11076 -0.03789 0.000001000.00000 88 D14 -0.01666 -0.03637 0.000001000.00000 89 D15 0.00527 -0.15788 0.000001000.00000 90 D16 0.02893 -0.05256 0.000001000.00000 91 D17 -0.00089 0.00150 0.000001000.00000 92 D18 0.09241 -0.12654 0.000001000.00000 93 D19 0.05004 -0.04207 0.000001000.00000 94 D20 -0.09111 0.12883 0.000001000.00000 95 D21 0.00218 0.00079 0.000001000.00000 96 D22 -0.04019 0.08525 0.000001000.00000 97 D23 -0.05089 0.04371 0.000001000.00000 98 D24 0.04240 -0.08433 0.000001000.00000 99 D25 0.00003 0.00013 0.000001000.00000 100 D26 -0.16360 0.02354 0.000001000.00000 101 D27 -0.07736 0.01490 0.000001000.00000 102 D28 -0.02933 -0.00149 0.000001000.00000 103 D29 -0.09183 0.01901 0.000001000.00000 104 D30 -0.00559 0.01037 0.000001000.00000 105 D31 0.04244 -0.00602 0.000001000.00000 106 D32 0.00219 0.01169 0.000001000.00000 107 D33 0.08844 0.00305 0.000001000.00000 108 D34 0.13647 -0.01334 0.000001000.00000 109 D35 0.16860 -0.02246 0.000001000.00000 110 D36 0.07999 -0.01392 0.000001000.00000 111 D37 0.03059 0.00115 0.000001000.00000 112 D38 0.09400 -0.01883 0.000001000.00000 113 D39 0.00539 -0.01028 0.000001000.00000 114 D40 -0.04401 0.00479 0.000001000.00000 115 D41 -0.00175 -0.01250 0.000001000.00000 116 D42 -0.09035 -0.00396 0.000001000.00000 117 D43 -0.13975 0.01111 0.000001000.00000 118 D44 0.05599 -0.02062 0.000001000.00000 119 D45 0.01586 0.01084 0.000001000.00000 120 D46 0.04923 -0.09552 0.000001000.00000 121 D47 0.01115 -0.05257 0.000001000.00000 122 D48 -0.02898 -0.02111 0.000001000.00000 123 D49 0.00439 -0.12747 0.000001000.00000 124 D50 0.00106 0.00234 0.000001000.00000 125 D51 -0.03770 -0.03000 0.000001000.00000 126 D52 0.03924 0.03332 0.000001000.00000 127 D53 0.00048 0.00099 0.000001000.00000 128 D54 -0.01702 0.00849 0.000001000.00000 129 D55 -0.03293 0.01658 0.000001000.00000 130 D56 -0.04021 0.02695 0.000001000.00000 131 D57 -0.00631 0.06337 0.000001000.00000 132 D58 -0.02222 0.07146 0.000001000.00000 133 D59 -0.02950 0.08183 0.000001000.00000 134 D60 0.01845 -0.04112 0.000001000.00000 135 D61 0.00255 -0.03303 0.000001000.00000 136 D62 -0.00473 -0.02266 0.000001000.00000 137 D63 -0.07218 0.02121 0.000001000.00000 138 D64 -0.02669 0.05459 0.000001000.00000 139 D65 -0.01558 -0.01555 0.000001000.00000 140 D66 0.02992 0.01783 0.000001000.00000 141 D67 -0.04993 0.09207 0.000001000.00000 142 D68 -0.00444 0.12546 0.000001000.00000 143 D69 0.05621 -0.02952 0.000001000.00000 144 D70 0.03306 -0.01137 0.000001000.00000 145 D71 0.04882 -0.01959 0.000001000.00000 146 D72 0.02963 -0.07985 0.000001000.00000 147 D73 0.00648 -0.06171 0.000001000.00000 148 D74 0.02225 -0.06993 0.000001000.00000 149 D75 0.00409 0.02570 0.000001000.00000 150 D76 -0.01906 0.04385 0.000001000.00000 151 D77 -0.00329 0.03562 0.000001000.00000 152 D78 -0.00017 -0.00058 0.000001000.00000 153 D79 -0.01607 -0.02488 0.000001000.00000 154 D80 0.02636 -0.01371 0.000001000.00000 155 D81 0.01601 0.02478 0.000001000.00000 156 D82 0.00011 0.00048 0.000001000.00000 157 D83 0.04254 0.01165 0.000001000.00000 158 D84 -0.02619 0.01369 0.000001000.00000 159 D85 -0.04210 -0.01061 0.000001000.00000 160 D86 0.00033 0.00056 0.000001000.00000 RFO step: Lambda0=2.929987928D-03 Lambda=-6.15529171D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03934980 RMS(Int)= 0.00178134 Iteration 2 RMS(Cart)= 0.00187702 RMS(Int)= 0.00077444 Iteration 3 RMS(Cart)= 0.00000562 RMS(Int)= 0.00077442 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65123 -0.00627 0.00000 -0.01393 -0.01395 2.63728 R2 2.81538 -0.00162 0.00000 -0.01222 -0.01222 2.80316 R3 2.25032 -0.00216 0.00000 0.00246 0.00246 2.25279 R4 2.65461 -0.00642 0.00000 -0.01478 -0.01480 2.63981 R5 2.81392 -0.00173 0.00000 -0.01289 -0.01287 2.80105 R6 2.24997 -0.00206 0.00000 0.00262 0.00262 2.25258 R7 2.57885 -0.01126 0.00000 0.01333 0.01284 2.59170 R8 2.01351 -0.00066 0.00000 -0.00188 -0.00188 2.01163 R9 4.39868 0.00566 0.00000 -0.20282 -0.20294 4.19575 R10 2.01350 -0.00062 0.00000 -0.00189 -0.00189 2.01161 R11 4.35697 0.00648 0.00000 -0.18533 -0.18553 4.17144 R12 2.57841 -0.00835 0.00000 0.02800 0.02800 2.60641 R13 2.62847 0.01362 0.00000 -0.02345 -0.02352 2.60494 R14 2.02689 0.00008 0.00000 0.00001 0.00001 2.02690 R15 2.02737 0.00045 0.00000 0.00085 0.00085 2.02823 R16 2.87064 -0.00104 0.00000 -0.00300 -0.00276 2.86787 R17 2.57910 -0.00830 0.00000 0.02795 0.02788 2.60697 R18 2.02760 0.00043 0.00000 0.00086 0.00086 2.02847 R19 2.87115 -0.00100 0.00000 -0.00260 -0.00239 2.86877 R20 2.02691 0.00006 0.00000 -0.00007 -0.00007 2.02683 R21 2.04455 0.00000 0.00000 -0.00013 -0.00013 2.04442 R22 2.05115 -0.00016 0.00000 -0.00035 -0.00035 2.05080 R23 2.95590 -0.00076 0.00000 -0.01079 -0.01020 2.94570 R24 2.04452 0.00000 0.00000 -0.00009 -0.00009 2.04443 R25 2.05094 -0.00014 0.00000 -0.00031 -0.00031 2.05063 A1 1.84079 0.00321 0.00000 0.01548 0.01146 1.85225 A2 2.15241 -0.00502 0.00000 -0.01018 -0.00864 2.14378 A3 2.28988 0.00179 0.00000 -0.00594 -0.00443 2.28544 A4 1.92890 -0.00372 0.00000 0.01526 0.00973 1.93863 A5 1.83965 0.00333 0.00000 0.01597 0.01197 1.85162 A6 2.15054 -0.00499 0.00000 -0.00939 -0.00786 2.14269 A7 2.29286 0.00163 0.00000 -0.00727 -0.00577 2.28709 A8 1.89319 -0.00072 0.00000 -0.00092 -0.00242 1.89077 A9 2.12949 -0.00042 0.00000 -0.00570 -0.00485 2.12463 A10 1.66722 0.00045 0.00000 0.00527 0.00594 1.67316 A11 2.19281 0.00122 0.00000 0.01115 0.01166 2.20447 A12 1.87417 0.00078 0.00000 0.00227 0.00225 1.87642 A13 1.52910 -0.00132 0.00000 -0.01811 -0.01831 1.51078 A14 1.89228 -0.00067 0.00000 -0.00130 -0.00283 1.88945 A15 2.12849 -0.00046 0.00000 -0.00604 -0.00518 2.12331 A16 1.67097 0.00045 0.00000 0.00644 0.00718 1.67815 A17 2.19088 0.00122 0.00000 0.01095 0.01152 2.20239 A18 1.87909 0.00069 0.00000 0.00556 0.00547 1.88456 A19 1.53027 -0.00129 0.00000 -0.01976 -0.01999 1.51028 A20 2.09679 -0.00156 0.00000 -0.01777 -0.01801 2.07878 A21 2.08218 0.00092 0.00000 0.00363 0.00331 2.08549 A22 2.08394 0.00043 0.00000 0.00601 0.00574 2.08968 A23 1.65155 0.00128 0.00000 0.03141 0.03185 1.68340 A24 1.73839 -0.00016 0.00000 -0.02952 -0.02971 1.70868 A25 1.61097 -0.00113 0.00000 0.03185 0.03166 1.64263 A26 2.08172 -0.00096 0.00000 -0.00364 -0.00354 2.07818 A27 2.10598 0.00121 0.00000 -0.00177 -0.00320 2.10279 A28 2.04807 -0.00023 0.00000 -0.00582 -0.00522 2.04285 A29 1.65981 0.00111 0.00000 0.02515 0.02556 1.68538 A30 1.73014 0.00010 0.00000 -0.01623 -0.01638 1.71376 A31 1.61493 -0.00121 0.00000 0.02845 0.02827 1.64320 A32 2.08113 -0.00097 0.00000 -0.00492 -0.00498 2.07615 A33 2.10659 0.00114 0.00000 -0.00178 -0.00300 2.10359 A34 2.04670 -0.00016 0.00000 -0.00582 -0.00540 2.04130 A35 2.09557 -0.00146 0.00000 -0.01612 -0.01638 2.07918 A36 2.08402 0.00040 0.00000 0.00574 0.00554 2.08956 A37 2.08237 0.00085 0.00000 0.00274 0.00251 2.08488 A38 1.92385 0.00060 0.00000 0.00088 0.00103 1.92488 A39 1.86523 -0.00019 0.00000 0.00556 0.00575 1.87098 A40 1.97542 0.00004 0.00000 -0.01098 -0.01155 1.96387 A41 1.86219 -0.00017 0.00000 -0.00002 -0.00011 1.86208 A42 1.93240 -0.00065 0.00000 -0.00008 0.00022 1.93262 A43 1.89989 0.00038 0.00000 0.00555 0.00557 1.90546 A44 1.97500 0.00001 0.00000 -0.01100 -0.01161 1.96339 A45 1.92431 0.00058 0.00000 0.00056 0.00072 1.92502 A46 1.86543 -0.00013 0.00000 0.00627 0.00647 1.87190 A47 1.93147 -0.00061 0.00000 -0.00002 0.00028 1.93175 A48 1.90063 0.00036 0.00000 0.00527 0.00531 1.90594 A49 1.86220 -0.00019 0.00000 -0.00015 -0.00025 1.86196 D1 0.22628 -0.00561 0.00000 -0.16780 -0.16811 0.05817 D2 -2.90129 -0.00421 0.00000 -0.12513 -0.12553 -3.02682 D3 -0.13214 0.00295 0.00000 0.10111 0.10095 -0.03119 D4 2.63194 0.00349 0.00000 0.11289 0.11260 2.74454 D5 -2.06575 0.00218 0.00000 0.09287 0.09288 -1.97287 D6 2.99388 0.00133 0.00000 0.05371 0.05355 3.04743 D7 -0.52522 0.00186 0.00000 0.06549 0.06519 -0.46003 D8 1.06027 0.00056 0.00000 0.04546 0.04547 1.10575 D9 -0.22904 0.00562 0.00000 0.16736 0.16769 -0.06135 D10 2.89739 0.00432 0.00000 0.12477 0.12512 3.02251 D11 0.13987 -0.00301 0.00000 -0.09997 -0.09985 0.04002 D12 -2.63441 -0.00348 0.00000 -0.11439 -0.11409 -2.74850 D13 2.06690 -0.00215 0.00000 -0.09567 -0.09565 1.97125 D14 -2.98482 -0.00148 0.00000 -0.05249 -0.05238 -3.03720 D15 0.52409 -0.00195 0.00000 -0.06691 -0.06663 0.45746 D16 -1.05778 -0.00063 0.00000 -0.04819 -0.04819 -1.10597 D17 -0.00486 0.00006 0.00000 -0.00055 -0.00056 -0.00542 D18 -2.75201 -0.00002 0.00000 -0.00810 -0.00810 -2.76011 D19 1.78434 0.00058 0.00000 0.00848 0.00867 1.79301 D20 2.75267 0.00009 0.00000 0.00992 0.00993 2.76261 D21 0.00553 0.00002 0.00000 0.00238 0.00238 0.00791 D22 -1.74131 0.00062 0.00000 0.01896 0.01915 -1.72216 D23 -1.78819 -0.00048 0.00000 -0.00705 -0.00720 -1.79539 D24 1.74785 -0.00055 0.00000 -0.01459 -0.01475 1.73310 D25 0.00101 0.00005 0.00000 0.00199 0.00202 0.00303 D26 -0.96165 0.00132 0.00000 0.00201 0.00326 -0.95839 D27 1.14578 0.00061 0.00000 0.00020 0.00107 1.14685 D28 -3.07384 0.00011 0.00000 -0.00299 -0.00213 -3.07597 D29 0.98152 0.00089 0.00000 0.00351 0.00341 0.98493 D30 3.08895 0.00018 0.00000 0.00170 0.00123 3.09017 D31 -1.13068 -0.00032 0.00000 -0.00148 -0.00197 -1.13265 D32 -3.08984 0.00186 0.00000 0.00927 0.00969 -3.08015 D33 -0.98241 0.00115 0.00000 0.00746 0.00751 -0.97490 D34 1.08115 0.00065 0.00000 0.00428 0.00431 1.08546 D35 0.96068 -0.00129 0.00000 -0.00407 -0.00514 0.95554 D36 -1.14651 -0.00058 0.00000 -0.00179 -0.00265 -1.14916 D37 3.07481 -0.00018 0.00000 0.00051 -0.00048 3.07434 D38 -0.98405 -0.00090 0.00000 -0.00643 -0.00617 -0.99022 D39 -3.09124 -0.00019 0.00000 -0.00415 -0.00368 -3.09492 D40 1.13008 0.00021 0.00000 -0.00185 -0.00151 1.12857 D41 3.08803 -0.00186 0.00000 -0.01189 -0.01214 3.07589 D42 0.98084 -0.00115 0.00000 -0.00961 -0.00965 0.97119 D43 -1.08102 -0.00075 0.00000 -0.00731 -0.00747 -1.08850 D44 -1.15748 0.00106 0.00000 0.01591 0.01565 -1.14182 D45 -2.96778 0.00069 0.00000 0.03242 0.03219 -2.93558 D46 0.50829 0.00068 0.00000 0.07190 0.07163 0.57992 D47 1.76792 0.00004 0.00000 -0.02610 -0.02613 1.74178 D48 -0.04238 -0.00033 0.00000 -0.00958 -0.00959 -0.05198 D49 -2.84950 -0.00035 0.00000 0.02990 0.02984 -2.81966 D50 0.00348 0.00003 0.00000 -0.00186 -0.00186 0.00162 D51 2.92372 -0.00094 0.00000 -0.04074 -0.04061 2.88311 D52 -2.92169 0.00099 0.00000 0.04049 0.04034 -2.88136 D53 -0.00146 0.00003 0.00000 0.00160 0.00159 0.00013 D54 -0.96554 0.00021 0.00000 -0.00615 -0.00582 -0.97136 D55 -2.98269 0.00022 0.00000 -0.00967 -0.00943 -2.99211 D56 1.20928 -0.00015 0.00000 -0.01373 -0.01326 1.19602 D57 -2.65429 -0.00073 0.00000 -0.06181 -0.06182 -2.71611 D58 1.61175 -0.00073 0.00000 -0.06532 -0.06543 1.54632 D59 -0.47947 -0.00109 0.00000 -0.06939 -0.06925 -0.54873 D60 0.81554 -0.00061 0.00000 -0.02345 -0.02346 0.79208 D61 -1.20161 -0.00060 0.00000 -0.02697 -0.02706 -1.22867 D62 2.99036 -0.00096 0.00000 -0.03103 -0.03089 2.95946 D63 1.16411 -0.00128 0.00000 -0.01971 -0.01948 1.14463 D64 -1.75634 -0.00026 0.00000 0.01876 0.01878 -1.73756 D65 2.96958 -0.00071 0.00000 -0.02476 -0.02457 2.94501 D66 0.04913 0.00031 0.00000 0.01371 0.01369 0.06282 D67 -0.51139 -0.00070 0.00000 -0.06805 -0.06777 -0.57916 D68 2.85135 0.00032 0.00000 -0.02959 -0.02952 2.82183 D69 -1.22601 0.00039 0.00000 0.01892 0.01847 -1.20754 D70 0.94763 0.00004 0.00000 0.01115 0.01085 0.95848 D71 2.96515 0.00004 0.00000 0.01475 0.01454 2.97969 D72 0.47486 0.00110 0.00000 0.06531 0.06516 0.54002 D73 2.64850 0.00074 0.00000 0.05754 0.05754 2.70604 D74 -1.61717 0.00074 0.00000 0.06114 0.06122 -1.55594 D75 -2.99964 0.00095 0.00000 0.02299 0.02285 -2.97679 D76 -0.82600 0.00059 0.00000 0.01522 0.01523 -0.81077 D77 1.19152 0.00059 0.00000 0.01882 0.01892 1.21044 D78 0.00400 -0.00001 0.00000 0.00171 0.00171 0.00571 D79 -2.16574 -0.00030 0.00000 0.00922 0.00916 -2.15659 D80 2.07577 0.00006 0.00000 0.00627 0.00611 2.08187 D81 2.17416 0.00031 0.00000 -0.00543 -0.00536 2.16881 D82 0.00442 0.00002 0.00000 0.00209 0.00209 0.00651 D83 -2.03725 0.00038 0.00000 -0.00087 -0.00096 -2.03821 D84 -2.06727 -0.00005 0.00000 -0.00217 -0.00201 -2.06929 D85 2.04617 -0.00034 0.00000 0.00534 0.00543 2.05161 D86 0.00450 0.00002 0.00000 0.00239 0.00238 0.00688 Item Value Threshold Converged? Maximum Force 0.013621 0.000450 NO RMS Force 0.002423 0.000300 NO Maximum Displacement 0.226476 0.001800 NO RMS Displacement 0.039358 0.001200 NO Predicted change in Energy=-2.454716D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.601397 1.160230 -0.202075 2 8 0 -2.254490 0.012634 0.249763 3 6 0 -1.623340 -1.142028 -0.219079 4 6 0 -0.528181 -0.680676 -1.104997 5 6 0 -0.511473 0.690627 -1.091973 6 1 0 -0.115501 -1.308927 -1.858770 7 1 0 -0.088754 1.321152 -1.838230 8 8 0 -1.934903 -2.236700 0.135215 9 8 0 -1.893433 2.256523 0.164008 10 6 0 0.725346 -0.711127 1.333854 11 6 0 1.127756 -1.381358 0.197548 12 6 0 1.150880 1.339423 0.207407 13 6 0 0.737994 0.667282 1.339181 14 1 0 0.191106 -1.241114 2.098150 15 1 0 0.940604 -2.435354 0.119950 16 1 0 0.989775 2.398809 0.144360 17 1 0 0.213595 1.200933 2.107682 18 6 0 2.215729 -0.806435 -0.690667 19 1 0 2.117631 -1.187531 -1.698417 20 1 0 3.165260 -1.169831 -0.311098 21 6 0 2.226375 0.752327 -0.688815 22 1 0 2.126909 1.136291 -1.695348 23 1 0 3.183135 1.102265 -0.315051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395587 0.000000 3 C 2.302425 1.396928 0.000000 4 C 2.314302 2.301346 1.482251 0.000000 5 C 1.483369 2.301747 2.314479 1.371466 0.000000 6 H 3.324044 3.281419 2.233835 1.064509 2.177840 7 H 2.234053 3.280601 3.323230 2.176705 1.064497 8 O 3.429886 2.274810 1.192016 2.436843 3.478705 9 O 1.192124 2.274368 3.430721 3.478710 2.437075 10 C 3.357795 3.252461 2.848438 2.742308 3.062560 11 C 3.750686 3.658623 2.792738 2.220294 2.939908 12 C 2.788336 3.654956 3.746436 2.936401 2.207429 13 C 2.844507 3.251208 3.358224 3.064995 2.733537 14 H 3.777639 3.312002 2.944755 3.330408 3.795014 15 H 4.415167 4.027173 2.891616 2.595519 3.653634 16 H 2.892796 4.028671 4.415651 3.653534 2.588465 17 H 2.937827 3.309888 3.778572 3.796313 3.320231 18 C 4.321683 4.640920 3.882456 2.777864 3.136857 19 H 4.645665 4.934698 4.023106 2.758509 3.287467 20 H 5.306797 5.575525 4.789565 3.809338 4.193976 21 C 3.880096 4.637480 4.316195 3.132776 2.768060 22 H 4.016305 4.923689 4.629738 3.270992 2.742943 23 H 4.786217 5.574412 5.305493 4.192465 3.797786 6 7 8 9 10 6 H 0.000000 7 H 2.630296 0.000000 8 O 2.854289 4.467781 0.000000 9 O 4.468233 2.853199 4.493506 0.000000 10 C 3.355181 3.854223 3.292572 4.127165 0.000000 11 C 2.404034 3.595532 3.180468 4.728941 1.379251 12 C 3.589787 2.391999 4.723973 3.179747 2.377965 13 C 3.854964 3.347686 4.126381 3.291067 1.378477 14 H 3.969361 4.705170 3.060102 4.507734 1.072589 15 H 2.509886 4.359517 2.882401 5.481552 2.119636 16 H 4.356773 2.501046 5.481037 2.886783 3.340138 17 H 4.705364 3.959304 4.508214 3.054783 2.125247 18 C 2.655484 3.339786 4.467156 5.195901 2.515752 19 H 2.242171 3.343827 4.570121 5.605245 3.370473 20 H 3.630156 4.373298 5.229634 6.128295 2.978164 21 C 3.331958 2.646609 5.189369 4.467967 2.913070 22 H 3.321777 2.227948 5.588054 4.568947 3.814892 23 H 4.367827 3.615694 6.127458 5.228130 3.471024 11 12 13 14 15 11 C 0.000000 12 C 2.720897 0.000000 13 C 2.377428 1.379551 0.000000 14 H 2.123504 3.339947 2.125346 0.000000 15 H 1.073292 3.781641 3.339749 2.429245 0.000000 16 H 3.783058 1.073418 2.118767 4.207636 4.834475 17 H 3.339540 2.123376 1.072554 2.442169 4.207399 18 C 1.517613 2.558349 2.911327 3.473549 2.221806 19 H 2.147582 3.309422 3.817163 4.257734 2.499784 20 H 2.110661 3.259284 3.462662 3.828205 2.595467 21 C 2.558362 1.518087 2.516998 3.985387 3.531094 22 H 3.304531 2.148110 3.370077 4.877501 4.178430 23 H 3.264311 2.111698 2.984025 4.501911 4.211048 16 17 18 19 20 16 H 0.000000 17 H 2.427343 0.000000 18 C 3.531830 3.983570 0.000000 19 H 4.186851 4.880216 1.081859 0.000000 20 H 4.204208 4.492588 1.085237 1.738532 0.000000 21 C 2.221320 3.474613 1.558800 2.189560 2.172295 22 H 2.504307 4.257698 2.188940 2.323843 2.883144 23 H 2.588998 3.833737 2.172579 2.879612 2.272170 21 22 23 21 C 0.000000 22 H 1.081864 0.000000 23 H 1.085148 1.738388 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471054 -1.148485 -0.246473 2 8 0 2.135912 0.004143 0.174329 3 6 0 1.465936 1.153930 -0.250556 4 6 0 0.327152 0.684722 -1.075228 5 6 0 0.326734 -0.686733 -1.069698 6 1 0 -0.135080 1.312250 -1.800299 7 1 0 -0.130847 -1.318035 -1.794425 8 8 0 1.784862 2.250196 0.092065 9 8 0 1.795952 -2.243294 0.095571 10 6 0 -0.784981 0.687186 1.431443 11 6 0 -1.259333 1.358910 0.324144 12 6 0 -1.251067 -1.361970 0.318590 13 6 0 -0.781706 -0.691285 1.429014 14 1 0 -0.213899 1.219158 2.167187 15 1 0 -1.088867 2.415424 0.242451 16 1 0 -1.081859 -2.419045 0.239927 17 1 0 -0.208172 -1.223001 2.162983 18 6 0 -2.389789 0.776236 -0.503930 19 1 0 -2.353856 1.163973 -1.513280 20 1 0 -3.320088 1.126458 -0.068468 21 6 0 -2.382674 -0.782532 -0.511052 22 1 0 -2.336648 -1.159782 -1.523965 23 1 0 -3.312449 -1.145636 -0.085354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2424627 0.8992377 0.6717065 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.1451667995 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.08D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.000900 -0.008008 0.001664 Ang= -0.94 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.606666523 A.U. after 15 cycles NFock= 15 Conv=0.28D-08 -V/T= 2.0019 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 0.002496661 -0.001259238 -0.000617068 2 8 0.003862465 -0.000287998 0.006080691 3 6 0.002490187 0.001666087 -0.000323105 4 6 0.004312331 -0.000265005 -0.000054205 5 6 0.003131151 0.000193440 -0.000802708 6 1 -0.003276371 -0.001279925 -0.000880219 7 1 -0.003410848 0.001457312 -0.000961174 8 8 -0.004633732 0.001132697 -0.003280353 9 8 -0.004481214 -0.001183820 -0.003162428 10 6 0.003143718 -0.014774322 -0.002578247 11 6 -0.005670881 0.005074197 0.002422712 12 6 -0.005267830 -0.004812787 0.002552182 13 6 0.003727482 0.014483333 -0.002285951 14 1 0.000723244 -0.000158671 0.000103225 15 1 0.000624899 -0.000388511 0.000347070 16 1 0.000348891 0.000282891 0.000058401 17 1 0.000859974 0.000180895 0.000219557 18 6 -0.000014926 -0.001388260 0.001003084 19 1 0.000583189 -0.000403965 0.000060209 20 1 -0.000125136 0.000514476 0.000419436 21 6 0.000073265 0.001282214 0.001133316 22 1 0.000606040 0.000524669 0.000091119 23 1 -0.000102557 -0.000589710 0.000454456 ------------------------------------------------------------------- Cartesian Forces: Max 0.014774322 RMS 0.003376031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010558004 RMS 0.001444591 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 --- -0.12548 -0.00043 0.00317 0.00423 0.00512 Eigenvalues --- 0.00867 0.00976 0.01015 0.01766 0.02268 Eigenvalues --- 0.02607 0.02712 0.03201 0.03233 0.03407 Eigenvalues --- 0.04437 0.04632 0.04863 0.05162 0.06674 Eigenvalues --- 0.07065 0.07388 0.07713 0.07812 0.08274 Eigenvalues --- 0.08287 0.09356 0.09447 0.10427 0.10890 Eigenvalues --- 0.10967 0.12687 0.13169 0.14204 0.15410 Eigenvalues --- 0.15498 0.20060 0.20149 0.23111 0.23289 Eigenvalues --- 0.24613 0.24936 0.25306 0.26080 0.28305 Eigenvalues --- 0.29386 0.30145 0.30599 0.34505 0.35509 Eigenvalues --- 0.35528 0.35777 0.35799 0.35804 0.35829 Eigenvalues --- 0.36025 0.36048 0.37107 0.37115 0.58585 Eigenvalues --- 0.58749 1.10349 1.114601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R13 R7 D15 1 0.49535 0.49067 0.28502 -0.18611 -0.16792 R12 R17 D7 D12 D4 1 -0.16741 -0.16598 0.16576 -0.16356 0.16254 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07193 -0.02044 0.00505 -0.12548 2 R2 -0.00204 0.00214 -0.00768 -0.00043 3 R3 -0.00002 -0.01215 -0.00029 0.00317 4 R4 0.07211 -0.01898 0.00002 0.00423 5 R5 -0.00175 0.00216 0.00006 0.00512 6 R6 -0.00002 -0.01217 0.00071 0.00867 7 R7 -0.00826 -0.18611 -0.00002 0.00976 8 R8 0.00010 -0.00542 -0.00008 0.01015 9 R9 -0.39675 0.49535 -0.00024 0.01766 10 R10 0.00010 -0.00509 -0.00001 0.02268 11 R11 -0.37710 0.49067 -0.00004 0.02607 12 R12 0.00090 -0.16741 0.00096 0.02712 13 R13 -0.25968 0.28502 0.00001 0.03201 14 R14 -0.00001 0.00263 -0.00011 0.03233 15 R15 0.00004 0.00036 0.00002 0.03407 16 R16 -0.02340 -0.01144 -0.00095 0.04437 17 R17 0.00150 -0.16598 -0.00049 0.04632 18 R18 0.00004 -0.00012 -0.00002 0.04863 19 R19 -0.02226 -0.01061 -0.00077 0.05162 20 R20 -0.00001 0.00274 0.00415 0.06674 21 R21 0.00001 0.00119 0.00020 0.07065 22 R22 -0.00002 -0.00039 0.00007 0.07388 23 R23 -0.07808 0.01219 -0.00145 0.07713 24 R24 0.00001 0.00112 -0.00058 0.07812 25 R25 -0.00002 -0.00019 -0.00047 0.08274 26 A1 -0.06999 0.02215 -0.00028 0.08287 27 A2 0.06024 -0.04043 0.00218 0.09356 28 A3 0.00290 0.01854 0.00370 0.09447 29 A4 0.06920 -0.06303 -0.00053 0.10427 30 A5 -0.06966 0.02316 0.00059 0.10890 31 A6 0.06008 -0.04146 0.00007 0.10967 32 A7 0.00264 0.01864 -0.00018 0.12687 33 A8 0.04350 0.00988 0.00056 0.13169 34 A9 -0.14877 0.01879 -0.00028 0.14204 35 A10 0.03012 -0.04033 -0.00020 0.15410 36 A11 0.07413 0.01790 -0.00059 0.15498 37 A12 0.02569 -0.00247 -0.00009 0.20060 38 A13 0.00640 -0.07501 -0.00200 0.20149 39 A14 0.04353 0.01198 0.00395 0.23111 40 A15 -0.15193 0.01735 0.00847 0.23289 41 A16 0.02363 -0.04118 -0.00005 0.24613 42 A17 0.07589 0.01926 0.00003 0.24936 43 A18 0.04303 -0.00470 -0.00262 0.25306 44 A19 -0.00408 -0.07343 0.00585 0.26080 45 A20 0.06295 -0.00791 0.00014 0.28305 46 A21 -0.01110 0.00361 0.00002 0.29386 47 A22 -0.05661 -0.00411 -0.00236 0.30145 48 A23 0.01350 -0.02220 -0.00780 0.30599 49 A24 0.02887 -0.02015 -0.00050 0.34505 50 A25 0.02463 -0.05434 -0.00001 0.35509 51 A26 0.06749 0.00003 0.00009 0.35528 52 A27 -0.12972 0.03753 -0.00004 0.35777 53 A28 0.03666 -0.00209 -0.00018 0.35799 54 A29 0.00500 -0.01986 -0.00002 0.35804 55 A30 0.04544 -0.02453 0.00013 0.35829 56 A31 0.01784 -0.05291 0.00002 0.36025 57 A32 0.06790 0.00061 0.00020 0.36048 58 A33 -0.13124 0.03628 -0.00003 0.37107 59 A34 0.03674 -0.00041 -0.00019 0.37115 60 A35 0.06353 -0.00830 -0.00058 0.58585 61 A36 -0.05662 -0.00422 -0.00215 0.58749 62 A37 -0.01173 0.00386 0.00010 1.10349 63 A38 0.02042 0.01087 -0.00146 1.11460 64 A39 0.01518 -0.01460 0.000001000.00000 65 A40 0.02298 0.01556 0.000001000.00000 66 A41 -0.00193 -0.00473 0.000001000.00000 67 A42 -0.04348 -0.00140 0.000001000.00000 68 A43 -0.01290 -0.00750 0.000001000.00000 69 A44 0.02422 0.01543 0.000001000.00000 70 A45 0.01973 0.00990 0.000001000.00000 71 A46 0.01509 -0.01343 0.000001000.00000 72 A47 -0.04366 -0.00103 0.000001000.00000 73 A48 -0.01345 -0.00768 0.000001000.00000 74 A49 -0.00176 -0.00493 0.000001000.00000 75 D1 -0.24200 -0.06110 0.000001000.00000 76 D2 -0.12849 -0.06638 0.000001000.00000 77 D3 0.14557 0.03393 0.000001000.00000 78 D4 0.08525 0.16254 0.000001000.00000 79 D5 0.07909 0.05238 0.000001000.00000 80 D6 0.02153 0.03714 0.000001000.00000 81 D7 -0.03878 0.16576 0.000001000.00000 82 D8 -0.04494 0.05560 0.000001000.00000 83 D9 0.24192 0.06195 0.000001000.00000 84 D10 0.12932 0.06834 0.000001000.00000 85 D11 -0.14507 -0.03580 0.000001000.00000 86 D12 -0.08376 -0.16356 0.000001000.00000 87 D13 -0.09530 -0.05199 0.000001000.00000 88 D14 -0.02184 -0.04016 0.000001000.00000 89 D15 0.03948 -0.16792 0.000001000.00000 90 D16 0.02793 -0.05635 0.000001000.00000 91 D17 -0.00055 0.00130 0.000001000.00000 92 D18 0.12438 -0.13409 0.000001000.00000 93 D19 0.06177 -0.04226 0.000001000.00000 94 D20 -0.12318 0.13660 0.000001000.00000 95 D21 0.00175 0.00120 0.000001000.00000 96 D22 -0.06086 0.09303 0.000001000.00000 97 D23 -0.06226 0.04380 0.000001000.00000 98 D24 0.06267 -0.09160 0.000001000.00000 99 D25 0.00006 0.00024 0.000001000.00000 100 D26 -0.14909 0.02490 0.000001000.00000 101 D27 -0.07020 0.01556 0.000001000.00000 102 D28 -0.02344 -0.00034 0.000001000.00000 103 D29 -0.08494 0.01965 0.000001000.00000 104 D30 -0.00605 0.01031 0.000001000.00000 105 D31 0.04070 -0.00559 0.000001000.00000 106 D32 0.00016 0.01198 0.000001000.00000 107 D33 0.07905 0.00264 0.000001000.00000 108 D34 0.12580 -0.01325 0.000001000.00000 109 D35 0.15402 -0.02438 0.000001000.00000 110 D36 0.07271 -0.01497 0.000001000.00000 111 D37 0.02433 0.00001 0.000001000.00000 112 D38 0.08733 -0.02006 0.000001000.00000 113 D39 0.00602 -0.01065 0.000001000.00000 114 D40 -0.04236 0.00433 0.000001000.00000 115 D41 0.00073 -0.01328 0.000001000.00000 116 D42 -0.08058 -0.00387 0.000001000.00000 117 D43 -0.12896 0.01111 0.000001000.00000 118 D44 0.06423 -0.02126 0.000001000.00000 119 D45 0.00609 0.01553 0.000001000.00000 120 D46 0.07507 -0.09122 0.000001000.00000 121 D47 0.03523 -0.05825 0.000001000.00000 122 D48 -0.02291 -0.02147 0.000001000.00000 123 D49 0.04606 -0.12821 0.000001000.00000 124 D50 0.00071 0.00193 0.000001000.00000 125 D51 -0.02175 -0.03479 0.000001000.00000 126 D52 0.02290 0.03786 0.000001000.00000 127 D53 0.00044 0.00114 0.000001000.00000 128 D54 -0.02143 0.00688 0.000001000.00000 129 D55 -0.03830 0.01499 0.000001000.00000 130 D56 -0.04606 0.02457 0.000001000.00000 131 D57 -0.02941 0.05947 0.000001000.00000 132 D58 -0.04628 0.06758 0.000001000.00000 133 D59 -0.05405 0.07716 0.000001000.00000 134 D60 0.03087 -0.04540 0.000001000.00000 135 D61 0.01400 -0.03729 0.000001000.00000 136 D62 0.00623 -0.02771 0.000001000.00000 137 D63 -0.07887 0.02145 0.000001000.00000 138 D64 -0.04966 0.05929 0.000001000.00000 139 D65 -0.00596 -0.01889 0.000001000.00000 140 D66 0.02326 0.01895 0.000001000.00000 141 D67 -0.07576 0.08853 0.000001000.00000 142 D68 -0.04654 0.12637 0.000001000.00000 143 D69 0.06136 -0.02665 0.000001000.00000 144 D70 0.03685 -0.00935 0.000001000.00000 145 D71 0.05356 -0.01755 0.000001000.00000 146 D72 0.05466 -0.07586 0.000001000.00000 147 D73 0.03014 -0.05855 0.000001000.00000 148 D74 0.04685 -0.06675 0.000001000.00000 149 D75 -0.00623 0.02950 0.000001000.00000 150 D76 -0.03074 0.04681 0.000001000.00000 151 D77 -0.01404 0.03861 0.000001000.00000 152 D78 -0.00032 -0.00040 0.000001000.00000 153 D79 -0.01101 -0.02388 0.000001000.00000 154 D80 0.02479 -0.01264 0.000001000.00000 155 D81 0.01049 0.02421 0.000001000.00000 156 D82 -0.00020 0.00074 0.000001000.00000 157 D83 0.03560 0.01198 0.000001000.00000 158 D84 -0.02510 0.01310 0.000001000.00000 159 D85 -0.03579 -0.01038 0.000001000.00000 160 D86 0.00001 0.00087 0.000001000.00000 RFO step: Lambda0=2.031111506D-04 Lambda=-8.55613748D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.816 Iteration 1 RMS(Cart)= 0.04595787 RMS(Int)= 0.00613611 Iteration 2 RMS(Cart)= 0.00709613 RMS(Int)= 0.00086037 Iteration 3 RMS(Cart)= 0.00008543 RMS(Int)= 0.00085553 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00085553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63728 -0.00157 0.00000 -0.01256 -0.01257 2.62471 R2 2.80316 -0.00049 0.00000 -0.01351 -0.01348 2.78968 R3 2.25279 -0.00096 0.00000 0.00376 0.00376 2.25655 R4 2.63981 -0.00180 0.00000 -0.01416 -0.01421 2.62560 R5 2.80105 -0.00037 0.00000 -0.01315 -0.01316 2.78789 R6 2.25258 -0.00080 0.00000 0.00418 0.00418 2.25677 R7 2.59170 0.00078 0.00000 0.05234 0.05165 2.64334 R8 2.01163 0.00011 0.00000 -0.00037 -0.00037 2.01126 R9 4.19575 0.00067 0.00000 -0.19411 -0.19433 4.00142 R10 2.01161 0.00018 0.00000 -0.00004 -0.00004 2.01156 R11 4.17144 0.00109 0.00000 -0.17651 -0.17674 3.99469 R12 2.60641 -0.00532 0.00000 0.00104 0.00125 2.60765 R13 2.60494 0.01056 0.00000 0.03331 0.03363 2.63857 R14 2.02690 -0.00021 0.00000 -0.00169 -0.00169 2.02521 R15 2.02823 0.00025 0.00000 0.00232 0.00232 2.03055 R16 2.86787 -0.00054 0.00000 -0.00594 -0.00580 2.86207 R17 2.60697 -0.00504 0.00000 0.00265 0.00274 2.60971 R18 2.02847 0.00022 0.00000 0.00222 0.00222 2.03068 R19 2.86877 -0.00059 0.00000 -0.00638 -0.00621 2.86256 R20 2.02683 -0.00017 0.00000 -0.00154 -0.00154 2.02530 R21 2.04442 0.00003 0.00000 -0.00025 -0.00025 2.04416 R22 2.05080 -0.00014 0.00000 -0.00118 -0.00118 2.04962 R23 2.94570 0.00125 0.00000 0.00091 0.00132 2.94703 R24 2.04443 0.00005 0.00000 -0.00013 -0.00013 2.04430 R25 2.05063 -0.00012 0.00000 -0.00111 -0.00111 2.04952 A1 1.85225 0.00077 0.00000 0.00101 -0.00373 1.84852 A2 2.14378 -0.00266 0.00000 -0.00341 -0.00334 2.14044 A3 2.28544 0.00197 0.00000 0.00799 0.00809 2.29353 A4 1.93863 -0.00014 0.00000 0.02187 0.01662 1.95526 A5 1.85162 0.00084 0.00000 0.00172 -0.00315 1.84847 A6 2.14269 -0.00267 0.00000 -0.00258 -0.00250 2.14019 A7 2.28709 0.00191 0.00000 0.00663 0.00675 2.29384 A8 1.89077 -0.00071 0.00000 -0.00633 -0.00777 1.88300 A9 2.12463 -0.00052 0.00000 -0.00112 -0.00059 2.12404 A10 1.67316 0.00041 0.00000 0.00628 0.00679 1.67995 A11 2.20447 0.00048 0.00000 -0.00280 -0.00226 2.20221 A12 1.87642 0.00044 0.00000 0.00315 0.00285 1.87927 A13 1.51078 0.00103 0.00000 0.01689 0.01672 1.52751 A14 1.88945 -0.00061 0.00000 -0.00619 -0.00762 1.88182 A15 2.12331 -0.00060 0.00000 -0.00206 -0.00158 2.12173 A16 1.67815 0.00048 0.00000 0.00904 0.00964 1.68779 A17 2.20239 0.00049 0.00000 -0.00200 -0.00138 2.20101 A18 1.88456 -0.00004 0.00000 -0.00199 -0.00231 1.88225 A19 1.51028 0.00125 0.00000 0.01827 0.01803 1.52831 A20 2.07878 -0.00060 0.00000 -0.02061 -0.02124 2.05755 A21 2.08549 0.00020 0.00000 -0.00351 -0.00473 2.08076 A22 2.08968 0.00033 0.00000 0.00548 0.00431 2.09399 A23 1.68340 0.00187 0.00000 0.05351 0.05427 1.73767 A24 1.70868 0.00039 0.00000 -0.02685 -0.02728 1.68139 A25 1.64263 -0.00089 0.00000 0.02217 0.02236 1.66499 A26 2.07818 -0.00040 0.00000 -0.00325 -0.00318 2.07500 A27 2.10279 -0.00050 0.00000 -0.01126 -0.01321 2.08958 A28 2.04285 0.00039 0.00000 -0.00383 -0.00352 2.03933 A29 1.68538 0.00188 0.00000 0.05122 0.05194 1.73732 A30 1.71376 0.00025 0.00000 -0.02229 -0.02274 1.69101 A31 1.64320 -0.00081 0.00000 0.02023 0.02050 1.66370 A32 2.07615 -0.00033 0.00000 -0.00321 -0.00319 2.07296 A33 2.10359 -0.00061 0.00000 -0.01174 -0.01362 2.08997 A34 2.04130 0.00043 0.00000 -0.00392 -0.00366 2.03764 A35 2.07918 -0.00056 0.00000 -0.01939 -0.02017 2.05901 A36 2.08956 0.00031 0.00000 0.00474 0.00355 2.09312 A37 2.08488 0.00017 0.00000 -0.00440 -0.00556 2.07932 A38 1.92488 0.00008 0.00000 0.00271 0.00296 1.92784 A39 1.87098 -0.00025 0.00000 -0.00169 -0.00150 1.86948 A40 1.96387 0.00039 0.00000 -0.00965 -0.01039 1.95347 A41 1.86208 0.00005 0.00000 0.00382 0.00370 1.86578 A42 1.93262 -0.00025 0.00000 0.00459 0.00501 1.93762 A43 1.90546 -0.00004 0.00000 0.00070 0.00067 1.90614 A44 1.96339 0.00039 0.00000 -0.01006 -0.01077 1.95262 A45 1.92502 0.00001 0.00000 0.00211 0.00234 1.92736 A46 1.87190 -0.00020 0.00000 -0.00136 -0.00116 1.87074 A47 1.93175 -0.00019 0.00000 0.00549 0.00592 1.93767 A48 1.90594 -0.00007 0.00000 0.00061 0.00056 1.90649 A49 1.86196 0.00004 0.00000 0.00369 0.00357 1.86553 D1 0.05817 -0.00227 0.00000 -0.17489 -0.17572 -0.11755 D2 -3.02682 -0.00351 0.00000 -0.26746 -0.26809 2.98828 D3 -0.03119 0.00128 0.00000 0.10301 0.10185 0.07066 D4 2.74454 -0.00042 0.00000 0.07620 0.07540 2.81994 D5 -1.97287 0.00128 0.00000 0.10310 0.10244 -1.87043 D6 3.04743 0.00244 0.00000 0.20546 0.20499 -3.03077 D7 -0.46003 0.00075 0.00000 0.17865 0.17854 -0.28149 D8 1.10575 0.00245 0.00000 0.20555 0.20558 1.31132 D9 -0.06135 0.00234 0.00000 0.17641 0.17729 0.11594 D10 3.02251 0.00367 0.00000 0.26984 0.27061 -2.99006 D11 0.04002 -0.00147 0.00000 -0.10740 -0.10627 -0.06625 D12 -2.74850 0.00042 0.00000 -0.07932 -0.07852 -2.82702 D13 1.97125 -0.00101 0.00000 -0.10302 -0.10239 1.86886 D14 -3.03720 -0.00274 0.00000 -0.21113 -0.21063 3.03536 D15 0.45746 -0.00086 0.00000 -0.18305 -0.18287 0.27459 D16 -1.10597 -0.00228 0.00000 -0.20675 -0.20675 -1.31272 D17 -0.00542 0.00013 0.00000 0.00275 0.00273 -0.00269 D18 -2.76011 0.00223 0.00000 0.03118 0.03086 -2.72925 D19 1.79301 0.00040 0.00000 0.00960 0.00954 1.80255 D20 2.76261 -0.00215 0.00000 -0.02658 -0.02626 2.73635 D21 0.00791 -0.00004 0.00000 0.00185 0.00187 0.00978 D22 -1.72216 -0.00187 0.00000 -0.01973 -0.01945 -1.74160 D23 -1.79539 -0.00023 0.00000 -0.00310 -0.00297 -1.79836 D24 1.73310 0.00187 0.00000 0.02534 0.02516 1.75826 D25 0.00303 0.00004 0.00000 0.00376 0.00384 0.00687 D26 -0.95839 0.00022 0.00000 -0.00069 0.00054 -0.95785 D27 1.14685 0.00032 0.00000 0.00243 0.00318 1.15003 D28 -3.07597 0.00061 0.00000 -0.00132 -0.00064 -3.07661 D29 0.98493 -0.00028 0.00000 -0.00438 -0.00454 0.98039 D30 3.09017 -0.00018 0.00000 -0.00126 -0.00191 3.08826 D31 -1.13265 0.00011 0.00000 -0.00501 -0.00573 -1.13838 D32 -3.08015 0.00066 0.00000 -0.00093 -0.00045 -3.08059 D33 -0.97490 0.00076 0.00000 0.00219 0.00219 -0.97272 D34 1.08546 0.00105 0.00000 -0.00156 -0.00163 1.08383 D35 0.95554 -0.00017 0.00000 -0.00382 -0.00492 0.95062 D36 -1.14916 -0.00033 0.00000 -0.00767 -0.00844 -1.15760 D37 3.07434 -0.00064 0.00000 -0.00420 -0.00494 3.06939 D38 -0.99022 0.00031 0.00000 -0.00019 0.00011 -0.99011 D39 -3.09492 0.00015 0.00000 -0.00404 -0.00341 -3.09833 D40 1.12857 -0.00016 0.00000 -0.00057 0.00009 1.12866 D41 3.07589 -0.00066 0.00000 -0.00431 -0.00461 3.07128 D42 0.97119 -0.00082 0.00000 -0.00816 -0.00813 0.96306 D43 -1.08850 -0.00113 0.00000 -0.00469 -0.00463 -1.09313 D44 -1.14182 0.00125 0.00000 0.02364 0.02301 -1.11882 D45 -2.93558 -0.00022 0.00000 0.02395 0.02336 -2.91222 D46 0.57992 0.00124 0.00000 0.08024 0.07955 0.65946 D47 1.74178 0.00100 0.00000 -0.05615 -0.05612 1.68567 D48 -0.05198 -0.00047 0.00000 -0.05584 -0.05576 -0.10774 D49 -2.81966 0.00100 0.00000 0.00046 0.00042 -2.81924 D50 0.00162 0.00008 0.00000 0.00473 0.00469 0.00631 D51 2.88311 -0.00024 0.00000 -0.07812 -0.07795 2.80516 D52 -2.88136 0.00034 0.00000 0.08608 0.08582 -2.79553 D53 0.00013 0.00003 0.00000 0.00322 0.00319 0.00332 D54 -0.97136 0.00006 0.00000 -0.00995 -0.00959 -0.98095 D55 -2.99211 0.00010 0.00000 -0.01495 -0.01469 -3.00681 D56 1.19602 0.00008 0.00000 -0.00895 -0.00841 1.18761 D57 -2.71611 -0.00150 0.00000 -0.08430 -0.08424 -2.80035 D58 1.54632 -0.00146 0.00000 -0.08930 -0.08935 1.45697 D59 -0.54873 -0.00148 0.00000 -0.08330 -0.08307 -0.63179 D60 0.79208 0.00009 0.00000 -0.02927 -0.02931 0.76278 D61 -1.22867 0.00013 0.00000 -0.03427 -0.03441 -1.26308 D62 2.95946 0.00011 0.00000 -0.02826 -0.02813 2.93134 D63 1.14463 -0.00128 0.00000 -0.03215 -0.03153 1.11310 D64 -1.73756 -0.00098 0.00000 0.04909 0.04903 -1.68853 D65 2.94501 0.00005 0.00000 -0.02853 -0.02798 2.91703 D66 0.06282 0.00034 0.00000 0.05272 0.05259 0.11540 D67 -0.57916 -0.00135 0.00000 -0.08504 -0.08439 -0.66355 D68 2.82183 -0.00106 0.00000 -0.00380 -0.00383 2.81801 D69 -1.20754 -0.00010 0.00000 0.00769 0.00714 -1.20040 D70 0.95848 -0.00005 0.00000 0.00913 0.00877 0.96725 D71 2.97969 -0.00011 0.00000 0.01385 0.01359 2.99327 D72 0.54002 0.00151 0.00000 0.07813 0.07788 0.61789 D73 2.70604 0.00155 0.00000 0.07957 0.07951 2.78554 D74 -1.55594 0.00150 0.00000 0.08429 0.08432 -1.47162 D75 -2.97679 -0.00002 0.00000 0.02290 0.02273 -2.95406 D76 -0.81077 0.00003 0.00000 0.02434 0.02436 -0.78640 D77 1.21044 -0.00003 0.00000 0.02906 0.02918 1.23962 D78 0.00571 -0.00003 0.00000 0.00410 0.00409 0.00979 D79 -2.15659 -0.00019 0.00000 0.00458 0.00450 -2.15208 D80 2.08187 -0.00009 0.00000 -0.00350 -0.00369 2.07818 D81 2.16881 0.00018 0.00000 0.00402 0.00408 2.17288 D82 0.00651 0.00002 0.00000 0.00450 0.00449 0.01101 D83 -2.03821 0.00012 0.00000 -0.00358 -0.00370 -2.04191 D84 -2.06929 0.00006 0.00000 0.01179 0.01196 -2.05733 D85 2.05161 -0.00010 0.00000 0.01226 0.01238 2.06398 D86 0.00688 0.00000 0.00000 0.00418 0.00418 0.01106 Item Value Threshold Converged? Maximum Force 0.010558 0.000450 NO RMS Force 0.001445 0.000300 NO Maximum Displacement 0.258411 0.001800 NO RMS Displacement 0.048843 0.001200 NO Predicted change in Energy=-6.927459D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565405 1.158115 -0.171504 2 8 0 -2.117744 0.006281 0.373788 3 6 0 -1.583432 -1.145467 -0.190520 4 6 0 -0.486845 -0.694500 -1.068357 5 6 0 -0.473783 0.704177 -1.055574 6 1 0 -0.089135 -1.319536 -1.832506 7 1 0 -0.071378 1.334710 -1.812939 8 8 0 -2.025546 -2.233462 0.026246 9 8 0 -1.991151 2.249158 0.061467 10 6 0 0.751949 -0.718813 1.344783 11 6 0 1.092541 -1.363524 0.173247 12 6 0 1.121997 1.325800 0.183636 13 6 0 0.771068 0.677313 1.351317 14 1 0 0.197478 -1.250243 2.092231 15 1 0 0.881882 -2.412881 0.078040 16 1 0 0.942429 2.382340 0.104720 17 1 0 0.233447 1.215883 2.105991 18 6 0 2.201768 -0.807095 -0.694993 19 1 0 2.124317 -1.194770 -1.701888 20 1 0 3.138824 -1.171394 -0.288056 21 6 0 2.214216 0.752356 -0.695481 22 1 0 2.131877 1.140752 -1.701788 23 1 0 3.161250 1.102215 -0.299259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.388936 0.000000 3 C 2.303731 1.389408 0.000000 4 C 2.323750 2.287073 1.475287 0.000000 5 C 1.476237 2.287519 2.323967 1.398796 0.000000 6 H 3.328220 3.277312 2.226958 1.064315 2.201588 7 H 2.226569 3.276296 3.327135 2.201070 1.064473 8 O 3.428356 2.268421 1.194229 2.436013 3.493998 9 O 1.194115 2.268054 3.428295 3.493502 2.436627 10 C 3.345462 3.115082 2.827224 2.712646 3.047791 11 C 3.679972 3.496072 2.709374 2.117460 2.870324 12 C 2.715948 3.503314 3.683273 2.870100 2.113900 13 C 2.830064 3.122673 3.353127 3.052710 2.709889 14 H 3.745989 3.145179 2.897165 3.281228 3.765504 15 H 4.336300 3.864915 2.785002 2.477998 3.583150 16 H 2.804328 3.883647 4.348857 3.589690 2.483580 17 H 2.902790 3.160975 3.761779 3.774237 3.279864 18 C 4.281084 4.523500 3.833631 2.716748 3.093951 19 H 4.635967 4.872991 4.004256 2.733094 3.282354 20 H 5.250711 5.427381 4.723335 3.739222 4.142196 21 C 3.837281 4.523919 4.275377 3.086772 2.712439 22 H 4.001495 4.863570 4.616736 3.259922 2.719863 23 H 4.728712 5.433401 5.251277 4.138635 3.734155 6 7 8 9 10 6 H 0.000000 7 H 2.654377 0.000000 8 O 2.835473 4.464664 0.000000 9 O 4.465464 2.834632 4.482890 0.000000 10 C 3.341176 3.855649 3.427416 4.240324 0.000000 11 C 2.328377 3.546845 3.240504 4.751118 1.379911 12 C 3.539700 2.326056 4.753961 3.249493 2.380260 13 C 3.855396 3.339821 4.248467 3.429907 1.396271 14 H 3.935798 4.690908 3.190117 4.599989 1.071697 15 H 2.405923 4.304527 2.913419 5.476240 2.119290 16 H 4.303586 2.408889 5.488229 2.936920 3.345323 17 H 4.695121 3.932562 4.618048 3.193206 2.142739 18 C 2.608595 3.317276 4.519390 5.243422 2.504087 19 H 2.220811 3.351370 4.613750 5.648640 3.375223 20 H 3.581480 4.348704 5.281808 6.175677 2.927143 21 C 3.300150 2.609940 5.235606 4.527526 2.909508 22 H 3.317077 2.214567 5.626329 4.619197 3.826718 23 H 4.333674 3.577034 6.175399 5.290826 3.438568 11 12 13 14 15 11 C 0.000000 12 C 2.689506 0.000000 13 C 2.378279 1.381001 0.000000 14 H 2.120488 3.336685 2.143229 0.000000 15 H 1.074520 3.747872 3.344071 2.424273 0.000000 16 H 3.749497 1.074592 2.119077 4.207233 4.795678 17 H 3.335699 2.120625 1.071741 2.466427 4.207254 18 C 1.514542 2.546985 2.904780 3.461528 2.217708 19 H 2.146897 3.303501 3.828581 4.255717 2.489093 20 H 2.106416 3.244390 3.422211 3.784640 2.601750 21 C 2.547507 1.514802 2.505531 3.981076 3.520252 22 H 3.296570 2.146840 3.374615 4.883987 4.166364 23 H 3.253105 2.107542 2.935628 4.476296 4.206397 16 17 18 19 20 16 H 0.000000 17 H 2.422470 0.000000 18 C 3.521074 3.976460 0.000000 19 H 4.178086 4.887390 1.081725 0.000000 20 H 4.196123 4.457776 1.084614 1.740314 0.000000 21 C 2.216892 3.462159 1.559500 2.193681 2.172950 22 H 2.493951 4.255450 2.193770 2.335535 2.891125 23 H 2.593277 3.790802 2.173172 2.884223 2.273748 21 22 23 21 C 0.000000 22 H 1.081797 0.000000 23 H 1.084559 1.740167 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437178 -1.150497 -0.214663 2 8 0 2.009313 0.002557 0.307134 3 6 0 1.433064 1.153229 -0.216648 4 6 0 0.292153 0.698213 -1.033810 5 6 0 0.292609 -0.700581 -1.031249 6 1 0 -0.154365 1.324974 -1.769038 7 1 0 -0.146750 -1.329392 -1.769262 8 8 0 1.876921 2.243790 -0.017023 9 8 0 1.885509 -2.239090 -0.014979 10 6 0 -0.806543 0.693087 1.446369 11 6 0 -1.219556 1.343038 0.301320 12 6 0 -1.223825 -1.346449 0.292328 13 6 0 -0.812515 -0.703168 1.443058 14 1 0 -0.215038 1.224328 2.165005 15 1 0 -1.024281 2.395028 0.202433 16 1 0 -1.039438 -2.400620 0.195000 17 1 0 -0.227653 -1.242064 2.161498 18 6 0 -2.371573 0.782377 -0.506364 19 1 0 -2.355470 1.178106 -1.512975 20 1 0 -3.287065 1.134726 -0.043641 21 6 0 -2.369797 -0.777077 -0.518344 22 1 0 -2.341697 -1.157320 -1.530722 23 1 0 -3.289347 -1.138852 -0.071338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2490252 0.9072944 0.6760940 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.6964421816 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.97D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000647 0.000103 0.000743 Ang= -0.11 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610150885 A.U. after 16 cycles NFock= 16 Conv=0.56D-08 -V/T= 2.0019 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 -0.008247420 0.002104093 -0.011713319 2 8 -0.001939028 -0.000177901 0.010440890 3 6 -0.008716918 -0.001748844 -0.011804212 4 6 0.017718872 0.002619543 0.009615197 5 6 0.017032049 -0.002590634 0.008905092 6 1 -0.007449884 0.000239783 -0.004795455 7 1 -0.007352073 -0.000052366 -0.004649574 8 8 0.003876429 0.002832619 0.003241989 9 8 0.003820914 -0.002899622 0.003216592 10 6 -0.005221784 0.021702618 0.006755690 11 6 -0.010019485 -0.001556023 -0.014751241 12 6 -0.009686787 0.001323815 -0.013840219 13 6 -0.006220207 -0.021272651 0.006334764 14 1 0.003423663 0.000504413 0.003642359 15 1 0.003246115 -0.000646112 0.001976744 16 1 0.002826139 0.000409629 0.001603879 17 1 0.003336752 -0.000592238 0.003561700 18 6 0.003910572 -0.000837075 0.001200020 19 1 0.000326245 -0.000032690 0.000090449 20 1 0.000581728 0.000836761 -0.000163155 21 6 0.003801212 0.000688653 0.001131835 22 1 0.000389014 0.000037585 0.000112334 23 1 0.000563881 -0.000893355 -0.000112358 ------------------------------------------------------------------- Cartesian Forces: Max 0.021702618 RMS 0.006962918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017967334 RMS 0.002483527 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 --- -0.12855 0.00316 0.00448 0.00474 0.00534 Eigenvalues --- 0.00997 0.01060 0.01093 0.01811 0.02316 Eigenvalues --- 0.02672 0.02929 0.03262 0.03396 0.03473 Eigenvalues --- 0.04495 0.04858 0.04888 0.05242 0.06642 Eigenvalues --- 0.07000 0.07261 0.07633 0.07753 0.08186 Eigenvalues --- 0.08198 0.09096 0.09529 0.10082 0.10788 Eigenvalues --- 0.10861 0.12627 0.13056 0.13696 0.15151 Eigenvalues --- 0.15192 0.19866 0.20195 0.23105 0.23566 Eigenvalues --- 0.24589 0.24975 0.25362 0.26164 0.28245 Eigenvalues --- 0.29370 0.30083 0.30910 0.34474 0.35509 Eigenvalues --- 0.35526 0.35777 0.35799 0.35804 0.35830 Eigenvalues --- 0.36025 0.36049 0.37107 0.37117 0.58613 Eigenvalues --- 0.58699 1.10349 1.114811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R13 R7 R12 1 0.52364 0.51581 0.27952 -0.18872 -0.16887 R17 D12 D4 D20 D18 1 -0.16747 -0.14399 0.14351 0.13580 -0.13448 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06764 -0.01932 -0.01778 -0.12855 2 R2 0.00203 0.00458 0.00040 0.00316 3 R3 -0.00059 -0.01256 -0.00211 0.00448 4 R4 0.06749 -0.01757 0.00287 0.00474 5 R5 0.00221 0.00455 0.00045 0.00534 6 R6 -0.00060 -0.01264 -0.00002 0.00997 7 R7 0.00706 -0.18872 0.00041 0.01060 8 R8 0.00217 -0.00526 -0.00051 0.01093 9 R9 -0.42470 0.52364 -0.00065 0.01811 10 R10 0.00215 -0.00497 0.00002 0.02316 11 R11 -0.40679 0.51581 -0.00016 0.02672 12 R12 0.01538 -0.16887 -0.00219 0.02929 13 R13 -0.24732 0.27952 0.00056 0.03262 14 R14 -0.00009 0.00270 0.00521 0.03396 15 R15 0.00065 0.00005 0.00078 0.03473 16 R16 -0.01650 -0.01054 0.00068 0.04495 17 R17 0.01548 -0.16747 -0.00530 0.04858 18 R18 0.00064 -0.00041 -0.00030 0.04888 19 R19 -0.01538 -0.00981 -0.00457 0.05242 20 R20 -0.00009 0.00278 0.00405 0.06642 21 R21 0.00029 0.00124 0.00014 0.07000 22 R22 -0.00038 -0.00023 0.00003 0.07261 23 R23 -0.06973 0.01314 -0.00115 0.07633 24 R24 0.00028 0.00115 0.00036 0.07753 25 R25 -0.00037 -0.00005 -0.00174 0.08186 26 A1 -0.06758 0.01860 -0.00247 0.08198 27 A2 0.06193 -0.03717 0.00061 0.09096 28 A3 0.00951 0.01917 0.00610 0.09529 29 A4 0.04423 -0.06424 -0.00089 0.10082 30 A5 -0.06751 0.01943 0.00010 0.10788 31 A6 0.06187 -0.03835 -0.00076 0.10861 32 A7 0.00945 0.01949 -0.00115 0.12627 33 A8 0.03183 0.01048 0.00005 0.13056 34 A9 -0.13781 0.02122 -0.00005 0.13696 35 A10 0.04406 -0.03982 0.00111 0.15151 36 A11 0.05955 0.01874 0.00414 0.15192 37 A12 0.02550 -0.00173 0.00027 0.19866 38 A13 0.02625 -0.07651 0.00061 0.20195 39 A14 0.03168 0.01252 -0.00068 0.23105 40 A15 -0.14061 0.02006 -0.00928 0.23566 41 A16 0.03827 -0.04125 0.00011 0.24589 42 A17 0.06112 0.01968 -0.00001 0.24975 43 A18 0.04089 -0.00315 0.00379 0.25362 44 A19 0.01695 -0.07500 -0.00465 0.26164 45 A20 0.05181 -0.00250 -0.00019 0.28245 46 A21 -0.00639 0.00151 0.00017 0.29370 47 A22 -0.04472 -0.00507 0.00010 0.30083 48 A23 0.02358 -0.03437 0.01062 0.30910 49 A24 0.03958 -0.01352 -0.01434 0.34474 50 A25 0.03634 -0.05938 0.00003 0.35509 51 A26 0.05541 0.00107 0.00135 0.35526 52 A27 -0.12886 0.04403 0.00012 0.35777 53 A28 0.03229 -0.00017 -0.00093 0.35799 54 A29 0.01536 -0.03129 -0.00008 0.35804 55 A30 0.05409 -0.01871 0.00327 0.35830 56 A31 0.03029 -0.05773 -0.00006 0.36025 57 A32 0.05556 0.00176 -0.00076 0.36049 58 A33 -0.12989 0.04256 0.00003 0.37107 59 A34 0.03207 0.00174 0.00124 0.37117 60 A35 0.05189 -0.00280 -0.00018 0.58613 61 A36 -0.04440 -0.00515 -0.00020 0.58699 62 A37 -0.00680 0.00173 -0.00005 1.10349 63 A38 0.01801 0.00902 -0.00560 1.11481 64 A39 0.01636 -0.01475 0.000001000.00000 65 A40 0.01589 0.01978 0.000001000.00000 66 A41 -0.00097 -0.00520 0.000001000.00000 67 A42 -0.03866 -0.00359 0.000001000.00000 68 A43 -0.00974 -0.00710 0.000001000.00000 69 A44 0.01716 0.01946 0.000001000.00000 70 A45 0.01740 0.00827 0.000001000.00000 71 A46 0.01615 -0.01364 0.000001000.00000 72 A47 -0.03889 -0.00333 0.000001000.00000 73 A48 -0.01024 -0.00716 0.000001000.00000 74 A49 -0.00077 -0.00538 0.000001000.00000 75 D1 -0.20786 -0.02145 0.000001000.00000 76 D2 -0.10826 -0.00523 0.000001000.00000 77 D3 0.12008 0.01574 0.000001000.00000 78 D4 0.02782 0.14351 0.000001000.00000 79 D5 0.05302 0.03211 0.000001000.00000 80 D6 0.00697 -0.00084 0.000001000.00000 81 D7 -0.08528 0.12692 0.000001000.00000 82 D8 -0.06008 0.01553 0.000001000.00000 83 D9 0.20781 0.02200 0.000001000.00000 84 D10 0.10898 0.00664 0.000001000.00000 85 D11 -0.11985 -0.01671 0.000001000.00000 86 D12 -0.02585 -0.14399 0.000001000.00000 87 D13 -0.06765 -0.03147 0.000001000.00000 88 D14 -0.00756 -0.00111 0.000001000.00000 89 D15 0.08644 -0.12840 0.000001000.00000 90 D16 0.04464 -0.01588 0.000001000.00000 91 D17 -0.00026 0.00068 0.000001000.00000 92 D18 0.15569 -0.13448 0.000001000.00000 93 D19 0.07244 -0.04197 0.000001000.00000 94 D20 -0.15502 0.13580 0.000001000.00000 95 D21 0.00093 0.00064 0.000001000.00000 96 D22 -0.08232 0.09315 0.000001000.00000 97 D23 -0.07287 0.04196 0.000001000.00000 98 D24 0.08308 -0.09320 0.000001000.00000 99 D25 -0.00017 -0.00069 0.000001000.00000 100 D26 -0.13754 0.02486 0.000001000.00000 101 D27 -0.06414 0.01454 0.000001000.00000 102 D28 -0.01829 0.00171 0.000001000.00000 103 D29 -0.08025 0.02045 0.000001000.00000 104 D30 -0.00685 0.01014 0.000001000.00000 105 D31 0.03900 -0.00269 0.000001000.00000 106 D32 -0.00229 0.01198 0.000001000.00000 107 D33 0.07111 0.00166 0.000001000.00000 108 D34 0.11696 -0.01117 0.000001000.00000 109 D35 0.14305 -0.02350 0.000001000.00000 110 D36 0.06696 -0.01280 0.000001000.00000 111 D37 0.01943 -0.00069 0.000001000.00000 112 D38 0.08360 -0.02011 0.000001000.00000 113 D39 0.00752 -0.00941 0.000001000.00000 114 D40 -0.04001 0.00270 0.000001000.00000 115 D41 0.00418 -0.01259 0.000001000.00000 116 D42 -0.07191 -0.00189 0.000001000.00000 117 D43 -0.11944 0.01022 0.000001000.00000 118 D44 0.07022 -0.02524 0.000001000.00000 119 D45 -0.00722 0.01115 0.000001000.00000 120 D46 0.09032 -0.10419 0.000001000.00000 121 D47 0.06381 -0.04560 0.000001000.00000 122 D48 -0.01364 -0.00921 0.000001000.00000 123 D49 0.08390 -0.12454 0.000001000.00000 124 D50 0.00032 0.00094 0.000001000.00000 125 D51 0.00155 -0.01861 0.000001000.00000 126 D52 -0.00106 0.02014 0.000001000.00000 127 D53 0.00016 0.00058 0.000001000.00000 128 D54 -0.02398 0.00788 0.000001000.00000 129 D55 -0.04154 0.01768 0.000001000.00000 130 D56 -0.04933 0.02425 0.000001000.00000 131 D57 -0.04276 0.07405 0.000001000.00000 132 D58 -0.06033 0.08385 0.000001000.00000 133 D59 -0.06812 0.09042 0.000001000.00000 134 D60 0.04621 -0.03900 0.000001000.00000 135 D61 0.02864 -0.02920 0.000001000.00000 136 D62 0.02085 -0.02262 0.000001000.00000 137 D63 -0.08305 0.02722 0.000001000.00000 138 D64 -0.07656 0.04799 0.000001000.00000 139 D65 0.00693 -0.01324 0.000001000.00000 140 D66 0.01342 0.00753 0.000001000.00000 141 D67 -0.09074 0.10278 0.000001000.00000 142 D68 -0.08425 0.12356 0.000001000.00000 143 D69 0.06414 -0.02594 0.000001000.00000 144 D70 0.03894 -0.01008 0.000001000.00000 145 D71 0.05633 -0.01985 0.000001000.00000 146 D72 0.06954 -0.08791 0.000001000.00000 147 D73 0.04434 -0.07205 0.000001000.00000 148 D74 0.06174 -0.08181 0.000001000.00000 149 D75 -0.01936 0.02556 0.000001000.00000 150 D76 -0.04456 0.04143 0.000001000.00000 151 D77 -0.02716 0.03166 0.000001000.00000 152 D78 -0.00092 -0.00122 0.000001000.00000 153 D79 -0.00732 -0.02377 0.000001000.00000 154 D80 0.02306 -0.01079 0.000001000.00000 155 D81 0.00549 0.02240 0.000001000.00000 156 D82 -0.00092 -0.00016 0.000001000.00000 157 D83 0.02946 0.01282 0.000001000.00000 158 D84 -0.02468 0.00952 0.000001000.00000 159 D85 -0.03108 -0.01303 0.000001000.00000 160 D86 -0.00070 -0.00005 0.000001000.00000 RFO step: Lambda0=2.414940736D-03 Lambda=-5.45686404D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02686344 RMS(Int)= 0.00236206 Iteration 2 RMS(Cart)= 0.00194334 RMS(Int)= 0.00076441 Iteration 3 RMS(Cart)= 0.00001164 RMS(Int)= 0.00076434 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62471 0.00234 0.00000 -0.00219 -0.00236 2.62235 R2 2.78968 0.00186 0.00000 0.00425 0.00437 2.79405 R3 2.25655 -0.00338 0.00000 -0.00495 -0.00495 2.25160 R4 2.62560 0.00221 0.00000 -0.00241 -0.00261 2.62299 R5 2.78789 0.00206 0.00000 0.00492 0.00495 2.79283 R6 2.25677 -0.00343 0.00000 -0.00492 -0.00492 2.25184 R7 2.64334 -0.00391 0.00000 -0.04012 -0.04009 2.60325 R8 2.01126 0.00052 0.00000 0.00012 0.00012 2.01139 R9 4.00142 -0.00399 0.00000 0.07643 0.07636 4.07777 R10 2.01156 0.00050 0.00000 0.00016 0.00016 2.01172 R11 3.99469 -0.00428 0.00000 0.07348 0.07343 4.06812 R12 2.60765 0.01130 0.00000 0.00864 0.00861 2.61626 R13 2.63857 -0.01797 0.00000 -0.02368 -0.02375 2.61482 R14 2.02521 0.00052 0.00000 0.00219 0.00219 2.02741 R15 2.03055 -0.00018 0.00000 -0.00096 -0.00096 2.02958 R16 2.86207 0.00215 0.00000 0.00423 0.00433 2.86640 R17 2.60971 0.01088 0.00000 0.00740 0.00737 2.61708 R18 2.03068 -0.00019 0.00000 -0.00112 -0.00112 2.02957 R19 2.86256 0.00226 0.00000 0.00502 0.00512 2.86768 R20 2.02530 0.00054 0.00000 0.00231 0.00231 2.02761 R21 2.04416 -0.00010 0.00000 0.00011 0.00011 2.04427 R22 2.04962 0.00016 0.00000 0.00045 0.00045 2.05008 R23 2.94703 -0.00173 0.00000 -0.00847 -0.00821 2.93882 R24 2.04430 -0.00012 0.00000 0.00005 0.00005 2.04435 R25 2.04952 0.00016 0.00000 0.00051 0.00051 2.05003 A1 1.84852 0.00252 0.00000 0.01195 0.00732 1.85584 A2 2.14044 -0.00186 0.00000 -0.01304 -0.01291 2.12753 A3 2.29353 -0.00053 0.00000 0.00454 0.00475 2.29828 A4 1.95526 -0.00508 0.00000 -0.03809 -0.04241 1.91284 A5 1.84847 0.00251 0.00000 0.01204 0.00714 1.85562 A6 2.14019 -0.00186 0.00000 -0.01292 -0.01284 2.12734 A7 2.29384 -0.00052 0.00000 0.00446 0.00462 2.29846 A8 1.88300 -0.00022 0.00000 -0.00451 -0.00590 1.87710 A9 2.12404 -0.00102 0.00000 0.00088 0.00153 2.12558 A10 1.67995 -0.00025 0.00000 -0.02364 -0.02289 1.65706 A11 2.20221 0.00004 0.00000 0.01248 0.01271 2.21492 A12 1.87927 0.00026 0.00000 -0.00138 -0.00131 1.87796 A13 1.52751 0.00259 0.00000 0.00152 0.00140 1.52890 A14 1.88182 -0.00014 0.00000 -0.00392 -0.00538 1.87644 A15 2.12173 -0.00104 0.00000 0.00145 0.00201 2.12375 A16 1.68779 -0.00041 0.00000 -0.02630 -0.02554 1.66225 A17 2.20101 0.00002 0.00000 0.01395 0.01416 2.21517 A18 1.88225 0.00014 0.00000 -0.00482 -0.00478 1.87747 A19 1.52831 0.00267 0.00000 0.00182 0.00174 1.53005 A20 2.05755 0.00061 0.00000 -0.00036 -0.00030 2.05725 A21 2.08076 0.00216 0.00000 0.02612 0.02551 2.10626 A22 2.09399 -0.00217 0.00000 -0.00894 -0.00984 2.08415 A23 1.73767 -0.00002 0.00000 0.00187 0.00196 1.73963 A24 1.68139 0.00155 0.00000 0.01533 0.01547 1.69687 A25 1.66499 0.00123 0.00000 -0.00308 -0.00334 1.66164 A26 2.07500 0.00016 0.00000 0.00020 -0.00008 2.07491 A27 2.08958 -0.00066 0.00000 0.00488 0.00495 2.09453 A28 2.03933 -0.00066 0.00000 -0.01110 -0.01097 2.02836 A29 1.73732 0.00013 0.00000 0.00098 0.00110 1.73842 A30 1.69101 0.00124 0.00000 0.00851 0.00863 1.69964 A31 1.66370 0.00123 0.00000 -0.00328 -0.00356 1.66014 A32 2.07296 0.00013 0.00000 0.00064 0.00042 2.07337 A33 2.08997 -0.00058 0.00000 0.00712 0.00720 2.09717 A34 2.03764 -0.00066 0.00000 -0.01054 -0.01039 2.02724 A35 2.05901 0.00054 0.00000 -0.00042 -0.00044 2.05857 A36 2.09312 -0.00208 0.00000 -0.00792 -0.00892 2.08419 A37 2.07932 0.00217 0.00000 0.02682 0.02612 2.10544 A38 1.92784 0.00037 0.00000 0.00714 0.00716 1.93500 A39 1.86948 0.00089 0.00000 0.00265 0.00265 1.87213 A40 1.95347 -0.00098 0.00000 -0.00291 -0.00297 1.95050 A41 1.86578 -0.00019 0.00000 -0.00111 -0.00114 1.86463 A42 1.93762 0.00028 0.00000 -0.00062 -0.00055 1.93707 A43 1.90614 -0.00032 0.00000 -0.00514 -0.00516 1.90097 A44 1.95262 -0.00084 0.00000 -0.00199 -0.00205 1.95057 A45 1.92736 0.00032 0.00000 0.00660 0.00661 1.93398 A46 1.87074 0.00086 0.00000 0.00295 0.00296 1.87370 A47 1.93767 0.00023 0.00000 -0.00102 -0.00096 1.93671 A48 1.90649 -0.00037 0.00000 -0.00521 -0.00525 1.90125 A49 1.86553 -0.00016 0.00000 -0.00133 -0.00136 1.86416 D1 -0.11755 -0.00296 0.00000 -0.16835 -0.16668 -0.28423 D2 2.98828 0.00026 0.00000 -0.07880 -0.07782 2.91046 D3 0.07066 0.00191 0.00000 0.09725 0.09836 0.16903 D4 2.81994 -0.00081 0.00000 0.12761 0.12796 2.94790 D5 -1.87043 0.00196 0.00000 0.11372 0.11447 -1.75595 D6 -3.03077 -0.00167 0.00000 -0.00282 -0.00216 -3.03293 D7 -0.28149 -0.00439 0.00000 0.02754 0.02743 -0.25406 D8 1.31132 -0.00163 0.00000 0.01365 0.01395 1.32527 D9 0.11594 0.00303 0.00000 0.17123 0.16953 0.28547 D10 -2.99006 -0.00024 0.00000 0.07812 0.07709 -2.91298 D11 -0.06625 -0.00210 0.00000 -0.10498 -0.10614 -0.17239 D12 -2.82702 0.00081 0.00000 -0.12944 -0.12989 -2.95692 D13 1.86886 -0.00197 0.00000 -0.11670 -0.11752 1.75134 D14 3.03536 0.00155 0.00000 -0.00085 -0.00150 3.03386 D15 0.27459 0.00446 0.00000 -0.02531 -0.02526 0.24934 D16 -1.31272 0.00168 0.00000 -0.01257 -0.01288 -1.32560 D17 -0.00269 0.00012 0.00000 0.00479 0.00475 0.00206 D18 -2.72925 0.00330 0.00000 -0.02344 -0.02299 -2.75225 D19 1.80255 -0.00035 0.00000 -0.02841 -0.02796 1.77459 D20 2.73635 -0.00326 0.00000 0.02716 0.02662 2.76297 D21 0.00978 -0.00007 0.00000 -0.00108 -0.00112 0.00866 D22 -1.74160 -0.00372 0.00000 -0.00604 -0.00608 -1.74769 D23 -1.79836 0.00038 0.00000 0.03374 0.03325 -1.76511 D24 1.75826 0.00357 0.00000 0.00551 0.00551 1.76377 D25 0.00687 -0.00008 0.00000 0.00054 0.00054 0.00742 D26 -0.95785 -0.00052 0.00000 0.01364 0.01451 -0.94333 D27 1.15003 0.00005 0.00000 0.01830 0.01905 1.16908 D28 -3.07661 -0.00015 0.00000 0.00898 0.00982 -3.06679 D29 0.98039 -0.00080 0.00000 -0.00061 -0.00074 0.97965 D30 3.08826 -0.00023 0.00000 0.00405 0.00380 3.09207 D31 -1.13838 -0.00043 0.00000 -0.00527 -0.00543 -1.14381 D32 -3.08059 0.00024 0.00000 0.01300 0.01309 -3.06750 D33 -0.97272 0.00081 0.00000 0.01765 0.01763 -0.95509 D34 1.08383 0.00062 0.00000 0.00833 0.00839 1.09222 D35 0.95062 0.00044 0.00000 -0.01839 -0.01922 0.93140 D36 -1.15760 -0.00006 0.00000 -0.02157 -0.02227 -1.17986 D37 3.06939 0.00018 0.00000 -0.01164 -0.01243 3.05697 D38 -0.99011 0.00072 0.00000 -0.00266 -0.00258 -0.99270 D39 -3.09833 0.00022 0.00000 -0.00584 -0.00563 -3.10397 D40 1.12866 0.00046 0.00000 0.00409 0.00420 1.13287 D41 3.07128 -0.00032 0.00000 -0.01731 -0.01742 3.05386 D42 0.96306 -0.00081 0.00000 -0.02049 -0.02047 0.94259 D43 -1.09313 -0.00057 0.00000 -0.01056 -0.01063 -1.10376 D44 -1.11882 0.00066 0.00000 0.00229 0.00245 -1.11637 D45 -2.91222 -0.00121 0.00000 -0.01699 -0.01700 -2.92923 D46 0.65946 0.00192 0.00000 0.00121 0.00114 0.66061 D47 1.68567 0.00216 0.00000 0.05429 0.05473 1.74040 D48 -0.10774 0.00029 0.00000 0.03501 0.03528 -0.07246 D49 -2.81924 0.00342 0.00000 0.05321 0.05343 -2.76581 D50 0.00631 -0.00009 0.00000 -0.00608 -0.00607 0.00024 D51 2.80516 0.00237 0.00000 0.05835 0.05755 2.86271 D52 -2.79553 -0.00248 0.00000 -0.06551 -0.06472 -2.86025 D53 0.00332 -0.00001 0.00000 -0.00107 -0.00110 0.00222 D54 -0.98095 -0.00057 0.00000 0.00011 0.00012 -0.98083 D55 -3.00681 -0.00104 0.00000 -0.00381 -0.00383 -3.01063 D56 1.18761 -0.00064 0.00000 0.00249 0.00254 1.19016 D57 -2.80035 -0.00114 0.00000 -0.00138 -0.00133 -2.80168 D58 1.45697 -0.00161 0.00000 -0.00530 -0.00527 1.45170 D59 -0.63179 -0.00121 0.00000 0.00100 0.00110 -0.63070 D60 0.76278 0.00173 0.00000 0.01385 0.01387 0.77664 D61 -1.26308 0.00126 0.00000 0.00992 0.00992 -1.25317 D62 2.93134 0.00166 0.00000 0.01622 0.01629 2.94763 D63 1.11310 -0.00041 0.00000 0.00827 0.00813 1.12123 D64 -1.68853 -0.00200 0.00000 -0.04869 -0.04917 -1.73770 D65 2.91703 0.00117 0.00000 0.01911 0.01913 2.93616 D66 0.11540 -0.00042 0.00000 -0.03786 -0.03817 0.07723 D67 -0.66355 -0.00179 0.00000 0.00949 0.00958 -0.65397 D68 2.81801 -0.00338 0.00000 -0.04748 -0.04772 2.77029 D69 -1.20040 0.00048 0.00000 -0.00864 -0.00870 -1.20910 D70 0.96725 0.00041 0.00000 -0.00652 -0.00653 0.96071 D71 2.99327 0.00087 0.00000 -0.00296 -0.00295 2.99032 D72 0.61789 0.00126 0.00000 -0.00778 -0.00786 0.61003 D73 2.78554 0.00118 0.00000 -0.00567 -0.00570 2.77984 D74 -1.47162 0.00165 0.00000 -0.00211 -0.00212 -1.47374 D75 -2.95406 -0.00145 0.00000 -0.01458 -0.01467 -2.96873 D76 -0.78640 -0.00152 0.00000 -0.01247 -0.01251 -0.79891 D77 1.23962 -0.00106 0.00000 -0.00891 -0.00893 1.23069 D78 0.00979 -0.00002 0.00000 0.00265 0.00264 0.01243 D79 -2.15208 0.00000 0.00000 -0.00374 -0.00376 -2.15585 D80 2.07818 0.00029 0.00000 0.00171 0.00168 2.07986 D81 2.17288 -0.00005 0.00000 0.00936 0.00938 2.18226 D82 0.01101 -0.00002 0.00000 0.00297 0.00297 0.01398 D83 -2.04191 0.00026 0.00000 0.00843 0.00842 -2.03350 D84 -2.05733 -0.00031 0.00000 0.00447 0.00449 -2.05284 D85 2.06398 -0.00028 0.00000 -0.00192 -0.00191 2.06207 D86 0.01106 0.00001 0.00000 0.00353 0.00353 0.01459 Item Value Threshold Converged? Maximum Force 0.017967 0.000450 NO RMS Force 0.002484 0.000300 NO Maximum Displacement 0.172013 0.001800 NO RMS Displacement 0.027072 0.001200 NO Predicted change in Energy=-1.968762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572798 1.141392 -0.190042 2 8 0 -2.026719 0.004714 0.463863 3 6 0 -1.593012 -1.126525 -0.213497 4 6 0 -0.506990 -0.681796 -1.111814 5 6 0 -0.495420 0.695677 -1.099275 6 1 0 -0.107950 -1.317487 -1.866514 7 1 0 -0.092153 1.338614 -1.845796 8 8 0 -2.038899 -2.207431 0.016276 9 8 0 -2.000913 2.224839 0.060010 10 6 0 0.732365 -0.712363 1.345868 11 6 0 1.087522 -1.359402 0.174564 12 6 0 1.116016 1.320405 0.184218 13 6 0 0.747292 0.671252 1.350663 14 1 0 0.213359 -1.236379 2.125011 15 1 0 0.895349 -2.412250 0.084704 16 1 0 0.951459 2.378916 0.107066 17 1 0 0.241351 1.201002 2.134654 18 6 0 2.205312 -0.806202 -0.688741 19 1 0 2.142395 -1.194904 -1.696314 20 1 0 3.140987 -1.163567 -0.271959 21 6 0 2.215845 0.748917 -0.691352 22 1 0 2.144074 1.134804 -1.699461 23 1 0 3.162152 1.095186 -0.289530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.387686 0.000000 3 C 2.268129 1.388027 0.000000 4 C 2.304263 2.294260 1.477904 0.000000 5 C 1.478549 2.294712 2.304285 1.377579 0.000000 6 H 3.316990 3.295534 2.230323 1.064381 2.188976 7 H 2.229961 3.294898 3.315703 2.189264 1.064559 8 O 3.387393 2.257004 1.191624 2.438625 3.472004 9 O 1.191497 2.256705 3.387156 3.471816 2.439013 10 C 3.333047 2.984070 2.830287 2.752659 3.077135 11 C 3.669361 3.412184 2.718471 2.157865 2.889934 12 C 2.720632 3.418483 3.672122 2.884902 2.152758 13 C 2.824469 2.987612 3.340004 3.076972 2.747204 14 H 3.768770 3.052486 2.956969 3.362068 3.825079 15 H 4.335390 3.811031 2.816728 2.528375 3.604894 16 H 2.826943 3.825399 4.343410 3.602874 2.526264 17 H 2.949391 3.060522 3.781017 3.826813 3.355069 18 C 4.279712 4.460511 3.841319 2.747917 3.117392 19 H 4.640021 4.846334 4.019539 2.761188 3.299822 20 H 5.247792 5.348972 4.734506 3.774281 4.167098 21 C 3.841765 4.459563 4.272356 3.104442 2.742298 22 H 4.011674 4.832452 4.613840 3.267034 2.742260 23 H 4.736220 5.355474 5.249130 4.158896 3.767377 6 7 8 9 10 6 H 0.000000 7 H 2.656228 0.000000 8 O 2.839976 4.453264 0.000000 9 O 4.454534 2.839164 4.432648 0.000000 10 C 3.375160 3.882403 3.418032 4.213240 0.000000 11 C 2.365779 3.571103 3.243257 4.732687 1.384467 12 C 3.558380 2.362406 4.735749 3.247872 2.372502 13 C 3.877725 3.371557 4.222590 3.410579 1.383704 14 H 4.005259 4.742493 3.234559 4.598615 1.072858 15 H 2.452014 4.332548 2.942184 5.467315 2.122903 16 H 4.322124 2.446431 5.475861 2.956763 3.337460 17 H 4.740691 3.996768 4.615678 3.221823 2.127027 18 C 2.645703 3.349232 4.524800 5.238335 2.513566 19 H 2.260100 3.381459 4.630485 5.652107 3.387610 20 H 3.622416 4.380761 5.291876 6.166898 2.936395 21 C 3.324313 2.647138 5.229108 4.530335 2.913129 22 H 3.333654 2.250259 5.622415 4.633015 3.831316 23 H 4.359063 3.615483 6.168608 5.296747 3.441747 11 12 13 14 15 11 C 0.000000 12 C 2.679975 0.000000 13 C 2.371185 1.384901 0.000000 14 H 2.140921 3.334458 2.126912 0.000000 15 H 1.074009 3.740496 3.336549 2.451660 0.000000 16 H 3.741402 1.074000 2.122341 4.205621 4.791547 17 H 3.333711 2.140910 1.072965 2.437561 4.205425 18 C 1.516832 2.543831 2.909959 3.474210 2.212151 19 H 2.154066 3.304033 3.835742 4.280821 2.491803 20 H 2.110558 3.237085 3.424798 3.784413 2.594091 21 C 2.543213 1.517513 2.516447 3.985380 3.512684 22 H 3.293833 2.153973 3.386612 4.896607 4.162230 23 H 3.247225 2.112305 2.949830 4.467839 4.192917 16 17 18 19 20 16 H 0.000000 17 H 2.450071 0.000000 18 C 3.514318 3.982157 0.000000 19 H 4.176445 4.902107 1.081781 0.000000 20 H 4.181732 4.448692 1.084853 1.739815 0.000000 21 C 2.212022 3.476970 1.555157 2.189471 2.165496 22 H 2.496736 4.280792 2.189248 2.329711 2.883419 23 H 2.586970 3.797228 2.165684 2.874622 2.258920 21 22 23 21 C 0.000000 22 H 1.081825 0.000000 23 H 1.084831 1.739528 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443405 -1.131580 -0.237451 2 8 0 1.923704 0.004250 0.398848 3 6 0 1.439149 1.136541 -0.241263 4 6 0 0.306378 0.687932 -1.077791 5 6 0 0.309569 -0.689643 -1.077222 6 1 0 -0.143120 1.325753 -1.801700 7 1 0 -0.130674 -1.330444 -1.804441 8 8 0 1.886863 2.220145 -0.028371 9 8 0 1.896571 -2.212489 -0.023113 10 6 0 -0.785408 0.684234 1.449089 11 6 0 -1.215906 1.337434 0.306832 12 6 0 -1.216549 -1.342509 0.293581 13 6 0 -0.785967 -0.699452 1.442070 14 1 0 -0.226495 1.207083 2.200933 15 1 0 -1.040104 2.393006 0.215418 16 1 0 -1.046105 -2.398502 0.197124 17 1 0 -0.229101 -1.230452 2.189863 18 6 0 -2.377211 0.779725 -0.493863 19 1 0 -2.378064 1.177680 -1.499786 20 1 0 -3.290127 1.123494 -0.019192 21 6 0 -2.372079 -0.775339 -0.510107 22 1 0 -2.356255 -1.151801 -1.524192 23 1 0 -3.289344 -1.135123 -0.056192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2543734 0.9074599 0.6849513 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.8838704149 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.80D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000299 0.000091 -0.000393 Ang= -0.06 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609237497 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0018 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 0.002958666 0.009905745 0.004489746 2 8 -0.006202134 0.000138926 -0.007095700 3 6 0.003300689 -0.010371328 0.004902150 4 6 0.010199551 -0.010368242 0.006777359 5 6 0.010273742 0.010177191 0.006998611 6 1 -0.006345059 0.000323611 -0.003943945 7 1 -0.006181658 -0.000249151 -0.003740206 8 8 -0.000159982 -0.003258781 -0.001954688 9 8 0.000061660 0.003480168 -0.001710526 10 6 -0.000536988 0.003970328 -0.000074333 11 6 -0.007962144 -0.003227666 -0.005243131 12 6 -0.007949300 0.003202045 -0.005107580 13 6 0.000140001 -0.003790252 0.000188817 14 1 0.001818708 -0.001097993 -0.000728605 15 1 0.001466097 -0.000748472 0.001679295 16 1 0.001355574 0.000696080 0.001508037 17 1 0.001929318 0.001059038 -0.000752334 18 6 0.001635898 -0.000428843 0.001295115 19 1 -0.000517955 -0.000662874 0.000338608 20 1 -0.000248886 -0.000228281 0.000159543 21 6 0.001666279 0.000548254 0.001389296 22 1 -0.000430045 0.000746851 0.000381690 23 1 -0.000272031 0.000183646 0.000242782 ------------------------------------------------------------------- Cartesian Forces: Max 0.010371328 RMS 0.004298763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012873327 RMS 0.002026516 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 --- -0.11579 0.00312 0.00420 0.00456 0.00532 Eigenvalues --- 0.00991 0.01031 0.01236 0.01816 0.02271 Eigenvalues --- 0.02665 0.02966 0.03225 0.03467 0.04040 Eigenvalues --- 0.04603 0.04895 0.05023 0.05328 0.06659 Eigenvalues --- 0.07026 0.07283 0.07685 0.07794 0.08181 Eigenvalues --- 0.08227 0.09096 0.09508 0.10171 0.10874 Eigenvalues --- 0.10957 0.12700 0.12870 0.13864 0.15290 Eigenvalues --- 0.15515 0.19881 0.20214 0.22986 0.23692 Eigenvalues --- 0.24579 0.24940 0.25377 0.26232 0.28222 Eigenvalues --- 0.29216 0.30052 0.30903 0.35010 0.35509 Eigenvalues --- 0.35536 0.35777 0.35799 0.35804 0.35852 Eigenvalues --- 0.36025 0.36055 0.37107 0.37135 0.58125 Eigenvalues --- 0.59429 1.10349 1.115721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R13 R12 R7 1 0.52923 0.52104 0.28919 -0.17336 -0.17318 R17 D49 D68 D18 D20 1 -0.17208 -0.14607 0.14293 -0.12408 0.12368 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06945 -0.01255 -0.01122 -0.11579 2 R2 0.00153 0.00607 -0.00012 0.00312 3 R3 -0.00029 -0.01116 0.00036 0.00420 4 R4 0.06916 -0.01064 0.00041 0.00456 5 R5 0.00164 0.00603 -0.00009 0.00532 6 R6 -0.00031 -0.01134 0.00001 0.00991 7 R7 0.00845 -0.17318 0.00015 0.01031 8 R8 0.00241 -0.00497 0.00271 0.01236 9 R9 -0.43568 0.52923 -0.00141 0.01816 10 R10 0.00238 -0.00481 0.00000 0.02271 11 R11 -0.41743 0.52104 -0.00016 0.02665 12 R12 0.01609 -0.17336 0.00068 0.02966 13 R13 -0.24572 0.28919 -0.00010 0.03225 14 R14 -0.00026 0.00143 0.00011 0.03467 15 R15 0.00079 0.00059 -0.00273 0.04040 16 R16 -0.01557 -0.01045 -0.00513 0.04603 17 R17 0.01647 -0.17208 -0.00010 0.04895 18 R18 0.00079 0.00020 0.00397 0.05023 19 R19 -0.01437 -0.01011 0.00339 0.05328 20 R20 -0.00027 0.00142 -0.00041 0.06659 21 R21 0.00031 0.00118 0.00002 0.07026 22 R22 -0.00045 -0.00035 0.00014 0.07283 23 R23 -0.06686 0.02035 -0.00186 0.07685 24 R24 0.00031 0.00107 -0.00062 0.07794 25 R25 -0.00045 -0.00019 0.00013 0.08181 26 A1 -0.07720 0.01274 -0.00140 0.08227 27 A2 0.06380 -0.02978 0.00052 0.09096 28 A3 0.00803 0.01818 0.00581 0.09508 29 A4 0.03346 -0.04453 -0.00460 0.10171 30 A5 -0.07709 0.01350 -0.00108 0.10874 31 A6 0.06366 -0.03103 0.00076 0.10957 32 A7 0.00775 0.01892 0.00076 0.12700 33 A8 0.02887 0.01472 0.00037 0.12870 34 A9 -0.13360 0.01392 0.00003 0.13864 35 A10 0.04926 -0.03424 -0.00001 0.15290 36 A11 0.05866 0.01522 -0.00276 0.15515 37 A12 0.02555 -0.00116 0.00003 0.19881 38 A13 0.02662 -0.07329 0.00218 0.20214 39 A14 0.02912 0.01654 0.00136 0.22986 40 A15 -0.13638 0.01221 0.00133 0.23692 41 A16 0.04392 -0.03480 -0.00013 0.24579 42 A17 0.06035 0.01543 0.00009 0.24940 43 A18 0.04124 -0.00166 -0.00182 0.25377 44 A19 0.01705 -0.07176 0.00399 0.26232 45 A20 0.05182 0.00164 -0.00007 0.28222 46 A21 -0.00813 -0.00734 0.00005 0.29216 47 A22 -0.04379 -0.00272 0.00408 0.30052 48 A23 0.02455 -0.03868 -0.00029 0.30903 49 A24 0.04011 -0.01405 0.01000 0.35010 50 A25 0.03703 -0.06148 0.00001 0.35509 51 A26 0.05281 0.00450 -0.00195 0.35536 52 A27 -0.12964 0.03989 0.00003 0.35777 53 A28 0.03280 0.00538 0.00035 0.35799 54 A29 0.01682 -0.03484 0.00004 0.35804 55 A30 0.05494 -0.01800 -0.00263 0.35852 56 A31 0.03106 -0.05950 0.00002 0.36025 57 A32 0.05340 0.00475 0.00136 0.36055 58 A33 -0.13087 0.03760 0.00000 0.37107 59 A34 0.03305 0.00659 -0.00208 0.37135 60 A35 0.05215 0.00082 0.00039 0.58125 61 A36 -0.04378 -0.00290 0.01429 0.59429 62 A37 -0.00851 -0.00703 -0.00008 1.10349 63 A38 0.01701 0.00618 0.00478 1.11572 64 A39 0.01640 -0.01698 0.000001000.00000 65 A40 0.01584 0.02293 0.000001000.00000 66 A41 -0.00098 -0.00537 0.000001000.00000 67 A42 -0.03820 -0.00194 0.000001000.00000 68 A43 -0.00939 -0.00700 0.000001000.00000 69 A44 0.01717 0.02233 0.000001000.00000 70 A45 0.01665 0.00549 0.000001000.00000 71 A46 0.01589 -0.01589 0.000001000.00000 72 A47 -0.03857 -0.00156 0.000001000.00000 73 A48 -0.00983 -0.00698 0.000001000.00000 74 A49 -0.00074 -0.00548 0.000001000.00000 75 D1 -0.19023 0.04393 0.000001000.00000 76 D2 -0.09742 0.02361 0.000001000.00000 77 D3 0.10988 -0.01888 0.000001000.00000 78 D4 0.00922 0.09719 0.000001000.00000 79 D5 0.04323 -0.00776 0.000001000.00000 80 D6 0.00630 0.00212 0.000001000.00000 81 D7 -0.09436 0.11819 0.000001000.00000 82 D8 -0.06034 0.01325 0.000001000.00000 83 D9 0.18987 -0.04441 0.000001000.00000 84 D10 0.09802 -0.02110 0.000001000.00000 85 D11 -0.10888 0.02055 0.000001000.00000 86 D12 -0.00730 -0.09671 0.000001000.00000 87 D13 -0.05736 0.00975 0.000001000.00000 88 D14 -0.00650 -0.00363 0.000001000.00000 89 D15 0.09507 -0.12089 0.000001000.00000 90 D16 0.04501 -0.01443 0.000001000.00000 91 D17 -0.00048 -0.00099 0.000001000.00000 92 D18 0.16053 -0.12408 0.000001000.00000 93 D19 0.07586 -0.03413 0.000001000.00000 94 D20 -0.16021 0.12368 0.000001000.00000 95 D21 0.00080 0.00059 0.000001000.00000 96 D22 -0.08388 0.09054 0.000001000.00000 97 D23 -0.07654 0.03204 0.000001000.00000 98 D24 0.08447 -0.09105 0.000001000.00000 99 D25 -0.00021 -0.00110 0.000001000.00000 100 D26 -0.13511 0.01518 0.000001000.00000 101 D27 -0.06274 0.00632 0.000001000.00000 102 D28 -0.01546 -0.00220 0.000001000.00000 103 D29 -0.08069 0.01802 0.000001000.00000 104 D30 -0.00832 0.00916 0.000001000.00000 105 D31 0.03896 0.00064 0.000001000.00000 106 D32 -0.00323 0.00689 0.000001000.00000 107 D33 0.06913 -0.00196 0.000001000.00000 108 D34 0.11641 -0.01048 0.000001000.00000 109 D35 0.14080 -0.01216 0.000001000.00000 110 D36 0.06563 -0.00338 0.000001000.00000 111 D37 0.01669 0.00431 0.000001000.00000 112 D38 0.08448 -0.01660 0.000001000.00000 113 D39 0.00930 -0.00781 0.000001000.00000 114 D40 -0.03964 -0.00012 0.000001000.00000 115 D41 0.00563 -0.00613 0.000001000.00000 116 D42 -0.06955 0.00265 0.000001000.00000 117 D43 -0.11849 0.01035 0.000001000.00000 118 D44 0.07105 -0.02699 0.000001000.00000 119 D45 -0.00789 0.01185 0.000001000.00000 120 D46 0.09231 -0.11269 0.000001000.00000 121 D47 0.06375 -0.06036 0.000001000.00000 122 D48 -0.01519 -0.02153 0.000001000.00000 123 D49 0.08501 -0.14607 0.000001000.00000 124 D50 0.00043 0.00345 0.000001000.00000 125 D51 -0.00132 -0.03316 0.000001000.00000 126 D52 0.00189 0.03718 0.000001000.00000 127 D53 0.00015 0.00057 0.000001000.00000 128 D54 -0.02380 0.00517 0.000001000.00000 129 D55 -0.04122 0.01811 0.000001000.00000 130 D56 -0.04929 0.02409 0.000001000.00000 131 D57 -0.04438 0.07923 0.000001000.00000 132 D58 -0.06180 0.09218 0.000001000.00000 133 D59 -0.06988 0.09816 0.000001000.00000 134 D60 0.04682 -0.04158 0.000001000.00000 135 D61 0.02940 -0.02864 0.000001000.00000 136 D62 0.02132 -0.02265 0.000001000.00000 137 D63 -0.08431 0.02471 0.000001000.00000 138 D64 -0.07684 0.06107 0.000001000.00000 139 D65 0.00753 -0.01630 0.000001000.00000 140 D66 0.01500 0.02005 0.000001000.00000 141 D67 -0.09356 0.10657 0.000001000.00000 142 D68 -0.08608 0.14293 0.000001000.00000 143 D69 0.06444 -0.02369 0.000001000.00000 144 D70 0.03915 -0.00529 0.000001000.00000 145 D71 0.05638 -0.01810 0.000001000.00000 146 D72 0.07224 -0.09285 0.000001000.00000 147 D73 0.04696 -0.07445 0.000001000.00000 148 D74 0.06419 -0.08725 0.000001000.00000 149 D75 -0.01978 0.02618 0.000001000.00000 150 D76 -0.04506 0.04458 0.000001000.00000 151 D77 -0.02783 0.03177 0.000001000.00000 152 D78 -0.00095 -0.00238 0.000001000.00000 153 D79 -0.00660 -0.02479 0.000001000.00000 154 D80 0.02281 -0.01294 0.000001000.00000 155 D81 0.00446 0.02113 0.000001000.00000 156 D82 -0.00120 -0.00128 0.000001000.00000 157 D83 0.02821 0.01057 0.000001000.00000 158 D84 -0.02478 0.00918 0.000001000.00000 159 D85 -0.03044 -0.01322 0.000001000.00000 160 D86 -0.00103 -0.00138 0.000001000.00000 RFO step: Lambda0=1.076801832D-03 Lambda=-3.36752445D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02064260 RMS(Int)= 0.00072208 Iteration 2 RMS(Cart)= 0.00063530 RMS(Int)= 0.00027662 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00027662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62235 0.00726 0.00000 0.01040 0.01034 2.63269 R2 2.79405 0.00070 0.00000 0.00282 0.00283 2.79689 R3 2.25160 0.00278 0.00000 0.00093 0.00093 2.25254 R4 2.62299 0.00723 0.00000 0.01088 0.01083 2.63382 R5 2.79283 0.00076 0.00000 0.00291 0.00293 2.79576 R6 2.25184 0.00264 0.00000 0.00078 0.00078 2.25262 R7 2.60325 0.01287 0.00000 0.00646 0.00624 2.60948 R8 2.01139 0.00022 0.00000 0.00013 0.00013 2.01152 R9 4.07777 -0.00469 0.00000 0.06916 0.06907 4.14684 R10 2.01172 0.00013 0.00000 -0.00005 -0.00005 2.01167 R11 4.06812 -0.00454 0.00000 0.06582 0.06573 4.13386 R12 2.61626 0.00063 0.00000 -0.01793 -0.01789 2.59837 R13 2.61482 0.00060 0.00000 0.02085 0.02092 2.63574 R14 2.02741 -0.00087 0.00000 -0.00143 -0.00143 2.02598 R15 2.02958 0.00033 0.00000 0.00054 0.00054 2.03013 R16 2.86640 0.00018 0.00000 -0.00049 -0.00040 2.86599 R17 2.61708 0.00052 0.00000 -0.01832 -0.01829 2.59880 R18 2.02957 0.00037 0.00000 0.00062 0.00062 2.03019 R19 2.86768 0.00003 0.00000 -0.00123 -0.00115 2.86654 R20 2.02761 -0.00094 0.00000 -0.00156 -0.00156 2.02605 R21 2.04427 -0.00005 0.00000 -0.00004 -0.00004 2.04423 R22 2.05008 -0.00008 0.00000 -0.00010 -0.00010 2.04998 R23 2.93882 0.00283 0.00000 0.00889 0.00911 2.94793 R24 2.04435 -0.00006 0.00000 -0.00008 -0.00008 2.04427 R25 2.05003 -0.00009 0.00000 -0.00013 -0.00013 2.04991 A1 1.85584 -0.00387 0.00000 -0.00461 -0.00621 1.84963 A2 2.12753 0.00488 0.00000 0.01021 0.01043 2.13795 A3 2.29828 -0.00084 0.00000 -0.00293 -0.00270 2.29558 A4 1.91284 0.00601 0.00000 0.02510 0.02331 1.93615 A5 1.85562 -0.00390 0.00000 -0.00438 -0.00610 1.84951 A6 2.12734 0.00483 0.00000 0.00991 0.01001 2.13735 A7 2.29846 -0.00075 0.00000 -0.00225 -0.00215 2.29631 A8 1.87710 0.00144 0.00000 0.00882 0.00832 1.88542 A9 2.12558 -0.00193 0.00000 -0.01007 -0.00982 2.11576 A10 1.65706 -0.00008 0.00000 0.00245 0.00273 1.65978 A11 2.21492 -0.00030 0.00000 -0.00304 -0.00292 2.21200 A12 1.87796 -0.00045 0.00000 0.00074 0.00072 1.87868 A13 1.52890 0.00207 0.00000 0.00606 0.00604 1.53495 A14 1.87644 0.00142 0.00000 0.00888 0.00836 1.88480 A15 2.12375 -0.00192 0.00000 -0.01011 -0.00987 2.11387 A16 1.66225 0.00003 0.00000 0.00375 0.00404 1.66629 A17 2.21517 -0.00032 0.00000 -0.00378 -0.00366 2.21151 A18 1.87747 -0.00044 0.00000 0.00227 0.00223 1.87970 A19 1.53005 0.00201 0.00000 0.00514 0.00513 1.53519 A20 2.05725 0.00121 0.00000 0.01243 0.01244 2.06969 A21 2.10626 -0.00195 0.00000 -0.00997 -0.01011 2.09615 A22 2.08415 0.00097 0.00000 0.00339 0.00330 2.08744 A23 1.73963 -0.00011 0.00000 -0.01902 -0.01894 1.72069 A24 1.69687 0.00061 0.00000 0.01239 0.01234 1.70921 A25 1.66164 0.00086 0.00000 -0.01508 -0.01518 1.64647 A26 2.07491 0.00100 0.00000 0.00580 0.00584 2.08075 A27 2.09453 -0.00225 0.00000 -0.00217 -0.00266 2.09186 A28 2.02836 0.00067 0.00000 0.00609 0.00624 2.03460 A29 1.73842 -0.00009 0.00000 -0.01622 -0.01615 1.72226 A30 1.69964 0.00060 0.00000 0.01020 0.01016 1.70980 A31 1.66014 0.00087 0.00000 -0.01422 -0.01432 1.64582 A32 2.07337 0.00099 0.00000 0.00624 0.00626 2.07963 A33 2.09717 -0.00219 0.00000 -0.00318 -0.00359 2.09358 A34 2.02724 0.00060 0.00000 0.00598 0.00612 2.03337 A35 2.05857 0.00118 0.00000 0.01136 0.01141 2.06998 A36 2.08419 0.00098 0.00000 0.00319 0.00314 2.08733 A37 2.10544 -0.00197 0.00000 -0.01024 -0.01036 2.09509 A38 1.93500 -0.00087 0.00000 -0.00419 -0.00417 1.93082 A39 1.87213 -0.00032 0.00000 -0.00499 -0.00499 1.86714 A40 1.95050 0.00070 0.00000 0.00976 0.00967 1.96017 A41 1.86463 0.00016 0.00000 -0.00138 -0.00141 1.86322 A42 1.93707 0.00056 0.00000 -0.00018 -0.00009 1.93698 A43 1.90097 -0.00027 0.00000 0.00037 0.00035 1.90132 A44 1.95057 0.00071 0.00000 0.00927 0.00918 1.95975 A45 1.93398 -0.00086 0.00000 -0.00414 -0.00414 1.92984 A46 1.87370 -0.00037 0.00000 -0.00497 -0.00495 1.86875 A47 1.93671 0.00055 0.00000 -0.00005 0.00004 1.93676 A48 1.90125 -0.00024 0.00000 0.00059 0.00057 1.90181 A49 1.86416 0.00016 0.00000 -0.00129 -0.00132 1.86284 D1 -0.28423 0.00293 0.00000 0.10007 0.10054 -0.18370 D2 2.91046 0.00013 0.00000 0.05416 0.05432 2.96478 D3 0.16903 -0.00232 0.00000 -0.05958 -0.05934 0.10968 D4 2.94790 -0.00437 0.00000 -0.07271 -0.07260 2.87530 D5 -1.75595 -0.00216 0.00000 -0.06530 -0.06509 -1.82105 D6 -3.03293 0.00110 0.00000 -0.00683 -0.00673 -3.03966 D7 -0.25406 -0.00095 0.00000 -0.01995 -0.01999 -0.27405 D8 1.32527 0.00125 0.00000 -0.01255 -0.01248 1.31279 D9 0.28547 -0.00299 0.00000 -0.10182 -0.10229 0.18318 D10 -2.91298 0.00001 0.00000 -0.04929 -0.04946 -2.96243 D11 -0.17239 0.00248 0.00000 0.06444 0.06418 -0.10821 D12 -2.95692 0.00450 0.00000 0.07575 0.07561 -2.88130 D13 1.75134 0.00228 0.00000 0.06798 0.06774 1.81908 D14 3.03386 -0.00118 0.00000 0.00416 0.00406 3.03792 D15 0.24934 0.00085 0.00000 0.01546 0.01549 0.26483 D16 -1.32560 -0.00138 0.00000 0.00769 0.00762 -1.31798 D17 0.00206 -0.00009 0.00000 -0.00291 -0.00293 -0.00087 D18 -2.75225 0.00250 0.00000 0.01258 0.01273 -2.73952 D19 1.77459 0.00032 0.00000 0.00561 0.00576 1.78034 D20 2.76297 -0.00265 0.00000 -0.01662 -0.01679 2.74618 D21 0.00866 -0.00006 0.00000 -0.00113 -0.00114 0.00753 D22 -1.74769 -0.00224 0.00000 -0.00810 -0.00811 -1.75579 D23 -1.76511 -0.00039 0.00000 -0.00934 -0.00950 -1.77461 D24 1.76377 0.00220 0.00000 0.00615 0.00615 1.76992 D25 0.00742 0.00002 0.00000 -0.00082 -0.00082 0.00660 D26 -0.94333 -0.00255 0.00000 -0.01497 -0.01462 -0.95795 D27 1.16908 -0.00137 0.00000 -0.01027 -0.01000 1.15909 D28 -3.06679 -0.00042 0.00000 -0.00482 -0.00453 -3.07133 D29 0.97965 -0.00113 0.00000 -0.00447 -0.00455 0.97511 D30 3.09207 0.00005 0.00000 0.00023 0.00008 3.09214 D31 -1.14381 0.00100 0.00000 0.00568 0.00554 -1.13827 D32 -3.06750 -0.00077 0.00000 -0.00533 -0.00526 -3.07277 D33 -0.95509 0.00041 0.00000 -0.00063 -0.00064 -0.95573 D34 1.09222 0.00136 0.00000 0.00482 0.00482 1.09704 D35 0.93140 0.00252 0.00000 0.01761 0.01728 0.94868 D36 -1.17986 0.00134 0.00000 0.01239 0.01212 -1.16774 D37 3.05697 0.00046 0.00000 0.00729 0.00700 3.06396 D38 -0.99270 0.00109 0.00000 0.00623 0.00631 -0.98638 D39 -3.10397 -0.00009 0.00000 0.00100 0.00115 -3.10281 D40 1.13287 -0.00097 0.00000 -0.00410 -0.00397 1.12890 D41 3.05386 0.00077 0.00000 0.00791 0.00786 3.06172 D42 0.94259 -0.00041 0.00000 0.00269 0.00270 0.94529 D43 -1.10376 -0.00130 0.00000 -0.00241 -0.00243 -1.10619 D44 -1.11637 -0.00016 0.00000 -0.00757 -0.00768 -1.12405 D45 -2.92923 -0.00112 0.00000 -0.01243 -0.01246 -2.94169 D46 0.66061 0.00013 0.00000 -0.03808 -0.03811 0.62249 D47 1.74040 0.00091 0.00000 0.01600 0.01590 1.75630 D48 -0.07246 -0.00005 0.00000 0.01114 0.01112 -0.06134 D49 -2.76581 0.00120 0.00000 -0.01451 -0.01453 -2.78034 D50 0.00024 0.00011 0.00000 0.00456 0.00460 0.00484 D51 2.86271 0.00052 0.00000 0.01970 0.01991 2.88262 D52 -2.86025 -0.00045 0.00000 -0.01642 -0.01659 -2.87684 D53 0.00222 -0.00004 0.00000 -0.00128 -0.00128 0.00094 D54 -0.98083 -0.00066 0.00000 -0.00024 -0.00010 -0.98093 D55 -3.01063 -0.00019 0.00000 0.00655 0.00665 -3.00398 D56 1.19016 -0.00006 0.00000 0.00359 0.00379 1.19395 D57 -2.80168 -0.00052 0.00000 0.03207 0.03205 -2.76963 D58 1.45170 -0.00005 0.00000 0.03885 0.03880 1.49050 D59 -0.63070 0.00008 0.00000 0.03589 0.03593 -0.59476 D60 0.77664 0.00060 0.00000 0.00708 0.00707 0.78371 D61 -1.25317 0.00106 0.00000 0.01386 0.01382 -1.23934 D62 2.94763 0.00119 0.00000 0.01090 0.01096 2.95859 D63 1.12123 -0.00001 0.00000 0.00183 0.00196 1.12319 D64 -1.73770 -0.00093 0.00000 -0.01580 -0.01569 -1.75339 D65 2.93616 0.00095 0.00000 0.00597 0.00600 2.94217 D66 0.07723 0.00003 0.00000 -0.01166 -0.01164 0.06559 D67 -0.65397 -0.00035 0.00000 0.02992 0.02998 -0.62399 D68 2.77029 -0.00127 0.00000 0.01229 0.01233 2.78262 D69 -1.20910 0.00012 0.00000 -0.00188 -0.00207 -1.21117 D70 0.96071 0.00071 0.00000 0.00178 0.00164 0.96235 D71 2.99032 0.00023 0.00000 -0.00486 -0.00497 2.98535 D72 0.61003 0.00003 0.00000 -0.03064 -0.03068 0.57935 D73 2.77984 0.00062 0.00000 -0.02699 -0.02697 2.75287 D74 -1.47374 0.00014 0.00000 -0.03362 -0.03358 -1.50732 D75 -2.96873 -0.00112 0.00000 -0.00715 -0.00720 -2.97593 D76 -0.79891 -0.00052 0.00000 -0.00350 -0.00350 -0.80241 D77 1.23069 -0.00101 0.00000 -0.01014 -0.01010 1.22059 D78 0.01243 0.00002 0.00000 -0.00157 -0.00158 0.01085 D79 -2.15585 0.00020 0.00000 -0.00295 -0.00300 -2.15884 D80 2.07986 -0.00016 0.00000 -0.00171 -0.00175 2.07811 D81 2.18226 -0.00019 0.00000 0.00003 0.00006 2.18232 D82 0.01398 0.00000 0.00000 -0.00135 -0.00135 0.01262 D83 -2.03350 -0.00037 0.00000 -0.00011 -0.00011 -2.03361 D84 -2.05284 0.00017 0.00000 -0.00154 -0.00151 -2.05434 D85 2.06207 0.00035 0.00000 -0.00292 -0.00292 2.05915 D86 0.01459 -0.00001 0.00000 -0.00168 -0.00168 0.01292 Item Value Threshold Converged? Maximum Force 0.012873 0.000450 NO RMS Force 0.002027 0.000300 NO Maximum Displacement 0.138093 0.001800 NO RMS Displacement 0.020620 0.001200 NO Predicted change in Energy=-1.264951D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585210 1.155519 -0.194047 2 8 0 -2.099794 0.006801 0.403062 3 6 0 -1.604593 -1.140157 -0.214859 4 6 0 -0.517554 -0.683888 -1.108699 5 6 0 -0.505036 0.696875 -1.095943 6 1 0 -0.126464 -1.317171 -1.869657 7 1 0 -0.107926 1.336622 -1.848441 8 8 0 -2.041006 -2.226621 0.008939 9 8 0 -2.000990 2.245547 0.050511 10 6 0 0.743706 -0.718249 1.343905 11 6 0 1.108293 -1.375713 0.192628 12 6 0 1.135797 1.335113 0.202388 13 6 0 0.760717 0.676410 1.349849 14 1 0 0.231386 -1.244958 2.124617 15 1 0 0.924731 -2.431048 0.110860 16 1 0 0.977500 2.395386 0.132040 17 1 0 0.261996 1.208682 2.135623 18 6 0 2.207143 -0.808176 -0.685189 19 1 0 2.129038 -1.195880 -1.692063 20 1 0 3.149461 -1.166255 -0.284427 21 6 0 2.217681 0.751764 -0.686564 22 1 0 2.132089 1.138575 -1.693195 23 1 0 3.169659 1.098237 -0.298739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393158 0.000000 3 C 2.295852 1.393759 0.000000 4 C 2.315145 2.294768 1.479454 0.000000 5 C 1.480050 2.294880 2.315172 1.380880 0.000000 6 H 3.324125 3.288189 2.225883 1.064450 2.190510 7 H 2.225350 3.287130 3.323106 2.190314 1.064530 8 O 3.418746 2.268692 1.192035 2.439272 3.482356 9 O 1.191991 2.268488 3.419143 3.482233 2.439389 10 C 3.361571 3.081619 2.849958 2.758120 3.084606 11 C 3.716398 3.499636 2.753413 2.194414 2.925555 12 C 2.755594 3.503389 3.716288 2.920426 2.187543 13 C 2.848953 3.086633 3.367924 3.086883 2.753988 14 H 3.799804 3.156747 2.975726 3.366013 3.832106 15 H 4.388193 3.895670 2.858316 2.572951 3.644792 16 H 2.865499 3.904936 4.391765 3.640954 2.567254 17 H 2.973611 3.166124 3.811294 3.836033 3.360552 18 C 4.298751 4.516435 3.854964 2.760214 3.128868 19 H 4.644218 4.870217 4.015624 2.758060 3.297912 20 H 5.274079 5.422488 4.754634 3.789340 4.181526 21 C 3.855849 4.514737 4.290879 3.117820 2.753868 22 H 4.008247 4.856341 4.619620 3.268580 2.739751 23 H 4.756366 5.426867 5.273606 4.174631 3.781535 6 7 8 9 10 6 H 0.000000 7 H 2.653943 0.000000 8 O 2.832260 4.459076 0.000000 9 O 4.460253 2.831228 4.472540 0.000000 10 C 3.382733 3.890867 3.436851 4.241499 0.000000 11 C 2.404386 3.605817 3.267396 4.775078 1.374999 12 C 3.594619 2.398489 4.776553 3.269769 2.381826 13 C 3.889302 3.379272 4.251503 3.431836 1.394775 14 H 4.010922 4.750250 3.256305 4.633469 1.072103 15 H 2.503634 4.370421 2.974521 5.516704 2.118218 16 H 4.359886 2.494281 5.521728 2.983371 3.349328 17 H 4.751116 4.003246 4.650582 3.247135 2.138207 18 C 2.666039 3.363460 4.532171 5.251177 2.503389 19 H 2.265732 3.382607 4.620076 5.651293 3.371109 20 H 3.642446 4.395578 5.305789 6.187061 2.939359 21 C 3.342935 2.664670 5.243178 4.535620 2.907980 22 H 3.341091 2.254106 5.624636 4.620416 3.820914 23 H 4.377945 3.633313 6.188730 5.307909 3.447194 11 12 13 14 15 11 C 0.000000 12 C 2.710984 0.000000 13 C 2.381424 1.375225 0.000000 14 H 2.125711 3.342109 2.138249 0.000000 15 H 1.074296 3.773181 3.349371 2.437776 0.000000 16 H 3.773853 1.074330 2.117766 4.216532 4.826768 17 H 3.342238 2.125303 1.072137 2.453855 4.217406 18 C 1.516618 2.555243 2.904741 3.462572 2.216300 19 H 2.150888 3.313819 3.825049 4.262691 2.495301 20 H 2.106613 3.247872 3.431088 3.784818 2.589474 21 C 2.555363 1.516906 2.505075 3.979322 3.526740 22 H 3.305470 2.150456 3.369626 4.885651 4.177863 23 H 3.257468 2.108039 2.949370 4.471763 4.202776 16 17 18 19 20 16 H 0.000000 17 H 2.436094 0.000000 18 C 3.527420 3.975965 0.000000 19 H 4.189341 4.890700 1.081762 0.000000 20 H 4.192391 4.453585 1.084801 1.738844 0.000000 21 C 2.215774 3.463845 1.559976 2.193673 2.169959 22 H 2.498827 4.261692 2.193524 2.334457 2.886505 23 H 2.583355 3.793787 2.170298 2.878753 2.264627 21 22 23 21 C 0.000000 22 H 1.081783 0.000000 23 H 1.084764 1.738587 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454358 -1.145630 -0.220362 2 8 0 1.984759 0.003651 0.361633 3 6 0 1.449269 1.150215 -0.222491 4 6 0 0.326007 0.689632 -1.068028 5 6 0 0.328220 -0.691245 -1.066468 6 1 0 -0.106988 1.324821 -1.804305 7 1 0 -0.097374 -1.329104 -1.804865 8 8 0 1.884621 2.239417 -0.010231 9 8 0 1.892330 -2.233113 -0.004948 10 6 0 -0.818471 0.690900 1.441433 11 6 0 -1.243648 1.353685 0.314241 12 6 0 -1.242948 -1.357272 0.302175 13 6 0 -0.820924 -0.703864 1.436282 14 1 0 -0.275313 1.216726 2.201625 15 1 0 -1.074944 2.411531 0.232924 16 1 0 -1.077314 -2.415205 0.215418 17 1 0 -0.280286 -1.237109 2.193142 18 6 0 -2.376814 0.781589 -0.515682 19 1 0 -2.350247 1.178176 -1.521775 20 1 0 -3.302794 1.126415 -0.067968 21 6 0 -2.371457 -0.778314 -0.529858 22 1 0 -2.329483 -1.156095 -1.542664 23 1 0 -3.300494 -1.137976 -0.100618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2411014 0.8969851 0.6735237 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.7986450963 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000165 0.003956 0.000086 Ang= 0.45 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610257473 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0019 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 -0.000540983 -0.000038893 -0.001719432 2 8 -0.001963605 -0.000048941 0.000385840 3 6 -0.000941109 0.000112783 -0.002046169 4 6 0.005851328 0.001732839 0.003767024 5 6 0.005431680 -0.001912770 0.003358157 6 1 -0.003435593 0.000067446 -0.002173919 7 1 -0.003338641 -0.000021349 -0.002124073 8 8 0.001205454 -0.000059090 0.000760003 9 8 0.001064484 0.000022920 0.000638132 10 6 -0.000452263 0.005846186 0.002027019 11 6 -0.003716609 0.000075168 -0.003704760 12 6 -0.003476114 0.000216155 -0.003702377 13 6 -0.000900801 -0.005930600 0.002003477 14 1 0.000454300 -0.000010782 0.000285274 15 1 0.000762045 -0.000036596 0.000805212 16 1 0.000762310 0.000029644 0.000770313 17 1 0.000496426 -0.000015584 0.000314530 18 6 0.001189789 0.000098217 -0.000028648 19 1 0.000048372 -0.000088239 0.000061745 20 1 0.000123940 0.000231753 0.000139543 21 6 0.001135867 -0.000099357 -0.000095815 22 1 0.000147736 0.000125194 0.000060454 23 1 0.000091987 -0.000296103 0.000218470 ------------------------------------------------------------------- Cartesian Forces: Max 0.005930600 RMS 0.002021311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005118425 RMS 0.000709042 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 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09143 0.00314 0.00424 0.00508 0.00535 Eigenvalues --- 0.00871 0.00987 0.01023 0.01714 0.02279 Eigenvalues --- 0.02648 0.02940 0.03235 0.03429 0.03859 Eigenvalues --- 0.04109 0.04879 0.04983 0.05340 0.06598 Eigenvalues --- 0.07026 0.07314 0.07629 0.07808 0.08270 Eigenvalues --- 0.08296 0.09150 0.09274 0.10255 0.10912 Eigenvalues --- 0.10964 0.12708 0.12971 0.14049 0.15375 Eigenvalues --- 0.15601 0.19942 0.20146 0.23117 0.23618 Eigenvalues --- 0.24601 0.24999 0.25412 0.26412 0.28286 Eigenvalues --- 0.29329 0.30132 0.30845 0.35318 0.35509 Eigenvalues --- 0.35562 0.35777 0.35800 0.35804 0.35911 Eigenvalues --- 0.36025 0.36068 0.37107 0.37140 0.58461 Eigenvalues --- 0.59457 1.10349 1.115781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R13 R7 D49 1 0.52040 0.51545 0.27300 -0.19660 -0.17248 D68 R12 R17 D20 D18 1 0.16792 -0.16476 -0.16209 0.12479 -0.12263 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06932 -0.01136 -0.00536 -0.09143 2 R2 0.00044 0.00330 -0.00023 0.00314 3 R3 -0.00027 -0.01155 0.00033 0.00424 4 R4 0.06910 -0.00978 -0.00134 0.00508 5 R5 0.00055 0.00328 0.00124 0.00535 6 R6 -0.00027 -0.01176 -0.00018 0.00871 7 R7 0.00409 -0.19660 0.00000 0.00987 8 R8 0.00176 -0.00400 -0.00009 0.01023 9 R9 -0.42773 0.52040 0.00037 0.01714 10 R10 0.00175 -0.00385 -0.00002 0.02279 11 R11 -0.40898 0.51545 -0.00010 0.02648 12 R12 0.01284 -0.16476 0.00057 0.02940 13 R13 -0.25034 0.27300 0.00007 0.03235 14 R14 -0.00011 0.00162 0.00007 0.03429 15 R15 0.00055 -0.00029 0.00205 0.03859 16 R16 -0.01771 -0.00591 -0.00057 0.04109 17 R17 0.01317 -0.16209 -0.00001 0.04879 18 R18 0.00055 -0.00060 0.00043 0.04983 19 R19 -0.01653 -0.00540 -0.00045 0.05340 20 R20 -0.00012 0.00161 0.00119 0.06598 21 R21 0.00023 0.00106 0.00003 0.07026 22 R22 -0.00033 0.00007 -0.00002 0.07314 23 R23 -0.07053 0.01656 -0.00175 0.07629 24 R24 0.00023 0.00099 0.00048 0.07808 25 R25 -0.00032 0.00014 0.00005 0.08270 26 A1 -0.07404 0.01640 0.00068 0.08296 27 A2 0.06385 -0.03146 0.00134 0.09150 28 A3 0.00945 0.01515 0.00050 0.09274 29 A4 0.04012 -0.06128 -0.00057 0.10255 30 A5 -0.07383 0.01699 -0.00003 0.10912 31 A6 0.06390 -0.03251 0.00015 0.10964 32 A7 0.00950 0.01556 -0.00032 0.12708 33 A8 0.03178 0.01525 0.00004 0.12971 34 A9 -0.13741 0.01306 0.00000 0.14049 35 A10 0.04406 -0.04024 0.00004 0.15375 36 A11 0.06254 0.01685 0.00007 0.15601 37 A12 0.02532 -0.00209 0.00004 0.19942 38 A13 0.02059 -0.06776 0.00116 0.20146 39 A14 0.03196 0.01697 -0.00072 0.23117 40 A15 -0.14026 0.01188 -0.00195 0.23618 41 A16 0.03835 -0.04180 0.00003 0.24601 42 A17 0.06422 0.01709 0.00000 0.24999 43 A18 0.04134 -0.00294 0.00151 0.25412 44 A19 0.01089 -0.06562 -0.00266 0.26412 45 A20 0.05484 -0.00400 0.00015 0.28286 46 A21 -0.00868 -0.00867 0.00001 0.29329 47 A22 -0.04786 -0.00559 -0.00057 0.30132 48 A23 0.02155 -0.03007 0.00202 0.30845 49 A24 0.03622 -0.02381 -0.00288 0.35318 50 A25 0.03391 -0.05124 0.00000 0.35509 51 A26 0.05639 -0.00021 0.00117 0.35562 52 A27 -0.12841 0.03880 0.00004 0.35777 53 A28 0.03358 0.00479 -0.00018 0.35800 54 A29 0.01331 -0.02798 -0.00001 0.35804 55 A30 0.05163 -0.02461 0.00197 0.35911 56 A31 0.02780 -0.04939 0.00005 0.36025 57 A32 0.05691 -0.00031 -0.00109 0.36068 58 A33 -0.12969 0.03667 0.00001 0.37107 59 A34 0.03387 0.00588 0.00042 0.37140 60 A35 0.05513 -0.00414 -0.00007 0.58461 61 A36 -0.04772 -0.00593 -0.00059 0.59457 62 A37 -0.00912 -0.00809 -0.00002 1.10349 63 A38 0.01820 0.00954 -0.00057 1.11578 64 A39 0.01621 -0.01592 0.000001000.00000 65 A40 0.01756 0.01650 0.000001000.00000 66 A41 -0.00105 -0.00438 0.000001000.00000 67 A42 -0.03978 0.00207 0.000001000.00000 68 A43 -0.01042 -0.01001 0.000001000.00000 69 A44 0.01885 0.01584 0.000001000.00000 70 A45 0.01765 0.00908 0.000001000.00000 71 A46 0.01593 -0.01481 0.000001000.00000 72 A47 -0.04003 0.00261 0.000001000.00000 73 A48 -0.01094 -0.01033 0.000001000.00000 74 A49 -0.00084 -0.00449 0.000001000.00000 75 D1 -0.20966 0.02502 0.000001000.00000 76 D2 -0.11014 0.01235 0.000001000.00000 77 D3 0.12179 -0.00965 0.000001000.00000 78 D4 0.03429 0.10671 0.000001000.00000 79 D5 0.05548 0.00571 0.000001000.00000 80 D6 0.00991 0.00436 0.000001000.00000 81 D7 -0.07758 0.12073 0.000001000.00000 82 D8 -0.05640 0.01972 0.000001000.00000 83 D9 0.20950 -0.02452 0.000001000.00000 84 D10 0.11068 -0.01558 0.000001000.00000 85 D11 -0.12123 0.00867 0.000001000.00000 86 D12 -0.03275 -0.10826 0.000001000.00000 87 D13 -0.07040 -0.00558 0.000001000.00000 88 D14 -0.00994 -0.00126 0.000001000.00000 89 D15 0.07855 -0.11819 0.000001000.00000 90 D16 0.04089 -0.01551 0.000001000.00000 91 D17 -0.00036 0.00064 0.000001000.00000 92 D18 0.15062 -0.12263 0.000001000.00000 93 D19 0.07191 -0.04078 0.000001000.00000 94 D20 -0.14990 0.12479 0.000001000.00000 95 D21 0.00108 0.00152 0.000001000.00000 96 D22 -0.07763 0.08337 0.000001000.00000 97 D23 -0.07233 0.04065 0.000001000.00000 98 D24 0.07865 -0.08262 0.000001000.00000 99 D25 -0.00006 -0.00077 0.000001000.00000 100 D26 -0.13769 0.01948 0.000001000.00000 101 D27 -0.06392 0.00537 0.000001000.00000 102 D28 -0.01719 -0.00360 0.000001000.00000 103 D29 -0.08170 0.02032 0.000001000.00000 104 D30 -0.00792 0.00622 0.000001000.00000 105 D31 0.03880 -0.00275 0.000001000.00000 106 D32 -0.00195 0.01244 0.000001000.00000 107 D33 0.07182 -0.00167 0.000001000.00000 108 D34 0.11855 -0.01063 0.000001000.00000 109 D35 0.14302 -0.01721 0.000001000.00000 110 D36 0.06661 -0.00323 0.000001000.00000 111 D37 0.01838 0.00437 0.000001000.00000 112 D38 0.08494 -0.01896 0.000001000.00000 113 D39 0.00854 -0.00498 0.000001000.00000 114 D40 -0.03969 0.00262 0.000001000.00000 115 D41 0.00370 -0.01187 0.000001000.00000 116 D42 -0.07271 0.00210 0.000001000.00000 117 D43 -0.12094 0.00970 0.000001000.00000 118 D44 0.06932 -0.02453 0.000001000.00000 119 D45 -0.00352 0.02221 0.000001000.00000 120 D46 0.08972 -0.09347 0.000001000.00000 121 D47 0.05493 -0.10353 0.000001000.00000 122 D48 -0.01791 -0.05679 0.000001000.00000 123 D49 0.07533 -0.17248 0.000001000.00000 124 D50 0.00041 0.00140 0.000001000.00000 125 D51 -0.00804 -0.07601 0.000001000.00000 126 D52 0.00884 0.08047 0.000001000.00000 127 D53 0.00039 0.00307 0.000001000.00000 128 D54 -0.02284 0.00122 0.000001000.00000 129 D55 -0.04029 0.01047 0.000001000.00000 130 D56 -0.04816 0.02339 0.000001000.00000 131 D57 -0.04228 0.05948 0.000001000.00000 132 D58 -0.05973 0.06873 0.000001000.00000 133 D59 -0.06760 0.08165 0.000001000.00000 134 D60 0.04183 -0.05177 0.000001000.00000 135 D61 0.02439 -0.04253 0.000001000.00000 136 D62 0.01652 -0.02960 0.000001000.00000 137 D63 -0.08270 0.02441 0.000001000.00000 138 D64 -0.06828 0.10183 0.000001000.00000 139 D65 0.00358 -0.02199 0.000001000.00000 140 D66 0.01799 0.05543 0.000001000.00000 141 D67 -0.09029 0.09050 0.000001000.00000 142 D68 -0.07588 0.16792 0.000001000.00000 143 D69 0.06326 -0.02161 0.000001000.00000 144 D70 0.03812 0.00035 0.000001000.00000 145 D71 0.05539 -0.00863 0.000001000.00000 146 D72 0.06906 -0.07685 0.000001000.00000 147 D73 0.04392 -0.05489 0.000001000.00000 148 D74 0.06120 -0.06387 0.000001000.00000 149 D75 -0.01558 0.03103 0.000001000.00000 150 D76 -0.04072 0.05299 0.000001000.00000 151 D77 -0.02345 0.04401 0.000001000.00000 152 D78 -0.00080 -0.00281 0.000001000.00000 153 D79 -0.00763 -0.02848 0.000001000.00000 154 D80 0.02340 -0.01824 0.000001000.00000 155 D81 0.00596 0.02360 0.000001000.00000 156 D82 -0.00087 -0.00207 0.000001000.00000 157 D83 0.03017 0.00817 0.000001000.00000 158 D84 -0.02487 0.01339 0.000001000.00000 159 D85 -0.03170 -0.01228 0.000001000.00000 160 D86 -0.00066 -0.00204 0.000001000.00000 RFO step: Lambda0=3.132663821D-04 Lambda=-9.38627332D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02094266 RMS(Int)= 0.00055213 Iteration 2 RMS(Cart)= 0.00068363 RMS(Int)= 0.00016415 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00016415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63269 0.00054 0.00000 0.00127 0.00127 2.63396 R2 2.79689 -0.00022 0.00000 0.00038 0.00036 2.79725 R3 2.25254 -0.00022 0.00000 -0.00095 -0.00095 2.25159 R4 2.63382 0.00047 0.00000 0.00154 0.00157 2.63539 R5 2.79576 -0.00019 0.00000 0.00016 0.00017 2.79594 R6 2.25262 -0.00024 0.00000 -0.00103 -0.00103 2.25159 R7 2.60948 -0.00218 0.00000 -0.02970 -0.02971 2.57978 R8 2.01152 0.00025 0.00000 0.00080 0.00080 2.01232 R9 4.14684 -0.00162 0.00000 0.05907 0.05907 4.20591 R10 2.01167 0.00024 0.00000 0.00081 0.00081 2.01248 R11 4.13386 -0.00149 0.00000 0.05664 0.05665 4.19051 R12 2.59837 0.00228 0.00000 -0.00078 -0.00082 2.59755 R13 2.63574 -0.00512 0.00000 -0.01211 -0.01220 2.62354 R14 2.02598 0.00000 0.00000 0.00058 0.00058 2.02656 R15 2.03013 -0.00016 0.00000 -0.00132 -0.00132 2.02881 R16 2.86599 0.00071 0.00000 0.00355 0.00357 2.86956 R17 2.59880 0.00244 0.00000 0.00016 0.00012 2.59891 R18 2.03019 -0.00013 0.00000 -0.00122 -0.00122 2.02897 R19 2.86654 0.00069 0.00000 0.00350 0.00354 2.87008 R20 2.02605 -0.00001 0.00000 0.00058 0.00058 2.02663 R21 2.04423 -0.00003 0.00000 -0.00002 -0.00002 2.04421 R22 2.04998 0.00008 0.00000 0.00055 0.00055 2.05052 R23 2.94793 -0.00073 0.00000 -0.00466 -0.00459 2.94334 R24 2.04427 -0.00002 0.00000 0.00001 0.00001 2.04428 R25 2.04991 0.00006 0.00000 0.00045 0.00045 2.05036 A1 1.84963 0.00048 0.00000 0.00810 0.00733 1.85696 A2 2.13795 0.00011 0.00000 -0.00250 -0.00218 2.13577 A3 2.29558 -0.00059 0.00000 -0.00572 -0.00541 2.29017 A4 1.93615 -0.00136 0.00000 -0.00763 -0.00875 1.92740 A5 1.84951 0.00047 0.00000 0.00780 0.00701 1.85652 A6 2.13735 0.00013 0.00000 -0.00248 -0.00226 2.13509 A7 2.29631 -0.00061 0.00000 -0.00543 -0.00522 2.29109 A8 1.88542 0.00022 0.00000 0.00407 0.00377 1.88919 A9 2.11576 -0.00060 0.00000 -0.00643 -0.00635 2.10941 A10 1.65978 -0.00050 0.00000 -0.00184 -0.00176 1.65803 A11 2.21200 -0.00007 0.00000 -0.00555 -0.00552 2.20648 A12 1.87868 0.00012 0.00000 -0.00151 -0.00154 1.87715 A13 1.53495 0.00127 0.00000 0.02044 0.02041 1.55536 A14 1.88480 0.00020 0.00000 0.00362 0.00329 1.88810 A15 2.11387 -0.00055 0.00000 -0.00494 -0.00483 2.10905 A16 1.66629 -0.00053 0.00000 -0.00428 -0.00417 1.66212 A17 2.21151 -0.00008 0.00000 -0.00622 -0.00616 2.20535 A18 1.87970 0.00012 0.00000 -0.00049 -0.00052 1.87919 A19 1.53519 0.00126 0.00000 0.02056 0.02052 1.55570 A20 2.06969 0.00017 0.00000 0.00225 0.00218 2.07186 A21 2.09615 0.00004 0.00000 -0.00465 -0.00477 2.09138 A22 2.08744 -0.00018 0.00000 -0.00378 -0.00390 2.08355 A23 1.72069 -0.00017 0.00000 -0.01313 -0.01302 1.70767 A24 1.70921 0.00040 0.00000 0.00709 0.00705 1.71625 A25 1.64647 0.00053 0.00000 -0.00408 -0.00408 1.64239 A26 2.08075 -0.00014 0.00000 -0.00515 -0.00520 2.07555 A27 2.09186 -0.00004 0.00000 0.00920 0.00912 2.10099 A28 2.03460 -0.00013 0.00000 0.00035 0.00041 2.03501 A29 1.72226 -0.00023 0.00000 -0.01310 -0.01301 1.70925 A30 1.70980 0.00044 0.00000 0.00666 0.00661 1.71641 A31 1.64582 0.00053 0.00000 -0.00093 -0.00093 1.64489 A32 2.07963 -0.00012 0.00000 -0.00482 -0.00486 2.07477 A33 2.09358 -0.00004 0.00000 0.00746 0.00741 2.10099 A34 2.03337 -0.00014 0.00000 0.00065 0.00070 2.03407 A35 2.06998 0.00014 0.00000 0.00210 0.00208 2.07206 A36 2.08733 -0.00018 0.00000 -0.00310 -0.00316 2.08417 A37 2.09509 0.00009 0.00000 -0.00318 -0.00324 2.09185 A38 1.93082 0.00012 0.00000 0.00154 0.00157 1.93239 A39 1.86714 0.00015 0.00000 -0.00074 -0.00071 1.86643 A40 1.96017 -0.00036 0.00000 0.00012 0.00003 1.96019 A41 1.86322 -0.00002 0.00000 0.00063 0.00062 1.86384 A42 1.93698 0.00012 0.00000 0.00011 0.00016 1.93714 A43 1.90132 0.00000 0.00000 -0.00174 -0.00173 1.89958 A44 1.95975 -0.00038 0.00000 -0.00026 -0.00035 1.95940 A45 1.92984 0.00013 0.00000 0.00278 0.00281 1.93265 A46 1.86875 0.00017 0.00000 -0.00155 -0.00154 1.86721 A47 1.93676 0.00014 0.00000 0.00096 0.00100 1.93776 A48 1.90181 -0.00002 0.00000 -0.00285 -0.00284 1.89897 A49 1.86284 -0.00002 0.00000 0.00077 0.00076 1.86360 D1 -0.18370 0.00016 0.00000 0.07666 0.07643 -0.10727 D2 2.96478 0.00035 0.00000 0.09309 0.09277 3.05755 D3 0.10968 -0.00002 0.00000 -0.04476 -0.04506 0.06463 D4 2.87530 -0.00108 0.00000 -0.06441 -0.06463 2.81067 D5 -1.82105 0.00001 0.00000 -0.04341 -0.04364 -1.86469 D6 -3.03966 -0.00022 0.00000 -0.06324 -0.06339 -3.10305 D7 -0.27405 -0.00128 0.00000 -0.08290 -0.08296 -0.35701 D8 1.31279 -0.00019 0.00000 -0.06189 -0.06197 1.25082 D9 0.18318 -0.00014 0.00000 -0.07641 -0.07617 0.10701 D10 -2.96243 -0.00044 0.00000 -0.10260 -0.10231 -3.06474 D11 -0.10821 -0.00007 0.00000 0.04401 0.04431 -0.06391 D12 -2.88130 0.00105 0.00000 0.06482 0.06501 -2.81629 D13 1.81908 -0.00008 0.00000 0.04257 0.04280 1.86188 D14 3.03792 0.00027 0.00000 0.07353 0.07368 3.11159 D15 0.26483 0.00139 0.00000 0.09433 0.09438 0.35920 D16 -1.31798 0.00026 0.00000 0.07209 0.07217 -1.24581 D17 -0.00087 0.00005 0.00000 0.00046 0.00045 -0.00041 D18 -2.73952 0.00131 0.00000 0.02098 0.02085 -2.71867 D19 1.78034 -0.00042 0.00000 -0.00311 -0.00314 1.77721 D20 2.74618 -0.00129 0.00000 -0.02188 -0.02176 2.72442 D21 0.00753 -0.00003 0.00000 -0.00135 -0.00136 0.00616 D22 -1.75579 -0.00176 0.00000 -0.02544 -0.02535 -1.78114 D23 -1.77461 0.00047 0.00000 0.00152 0.00156 -1.77304 D24 1.76992 0.00174 0.00000 0.02205 0.02196 1.79188 D25 0.00660 0.00000 0.00000 -0.00204 -0.00202 0.00458 D26 -0.95795 -0.00019 0.00000 0.00264 0.00289 -0.95506 D27 1.15909 -0.00027 0.00000 -0.00422 -0.00404 1.15505 D28 -3.07133 -0.00024 0.00000 -0.00354 -0.00332 -3.07465 D29 0.97511 -0.00011 0.00000 0.00599 0.00594 0.98105 D30 3.09214 -0.00019 0.00000 -0.00087 -0.00099 3.09116 D31 -1.13827 -0.00016 0.00000 -0.00019 -0.00027 -1.13854 D32 -3.07277 0.00032 0.00000 0.00743 0.00752 -3.06525 D33 -0.95573 0.00024 0.00000 0.00057 0.00059 -0.95514 D34 1.09704 0.00027 0.00000 0.00125 0.00130 1.09834 D35 0.94868 0.00017 0.00000 -0.00049 -0.00072 0.94797 D36 -1.16774 0.00024 0.00000 0.00615 0.00597 -1.16177 D37 3.06396 0.00021 0.00000 0.00461 0.00439 3.06835 D38 -0.98638 0.00014 0.00000 -0.00265 -0.00256 -0.98895 D39 -3.10281 0.00020 0.00000 0.00398 0.00412 -3.09869 D40 1.12890 0.00017 0.00000 0.00245 0.00254 1.13144 D41 3.06172 -0.00028 0.00000 -0.00366 -0.00375 3.05797 D42 0.94529 -0.00021 0.00000 0.00297 0.00294 0.94823 D43 -1.10619 -0.00024 0.00000 0.00143 0.00135 -1.10483 D44 -1.12405 0.00009 0.00000 -0.00786 -0.00781 -1.13186 D45 -2.94169 -0.00024 0.00000 -0.00665 -0.00669 -2.94837 D46 0.62249 0.00060 0.00000 -0.01834 -0.01837 0.60412 D47 1.75630 0.00020 0.00000 -0.03483 -0.03476 1.72154 D48 -0.06134 -0.00013 0.00000 -0.03361 -0.03363 -0.09497 D49 -2.78034 0.00071 0.00000 -0.04530 -0.04532 -2.82567 D50 0.00484 -0.00004 0.00000 -0.00225 -0.00225 0.00259 D51 2.88262 0.00017 0.00000 -0.02024 -0.02024 2.86238 D52 -2.87684 -0.00019 0.00000 0.02472 0.02471 -2.85213 D53 0.00094 0.00002 0.00000 0.00672 0.00672 0.00766 D54 -0.98093 -0.00025 0.00000 0.00570 0.00574 -0.97519 D55 -3.00398 -0.00038 0.00000 0.00456 0.00458 -2.99940 D56 1.19395 -0.00027 0.00000 0.00711 0.00715 1.20110 D57 -2.76963 -0.00037 0.00000 0.02166 0.02168 -2.74795 D58 1.49050 -0.00050 0.00000 0.02052 0.02053 1.51102 D59 -0.59476 -0.00038 0.00000 0.02307 0.02310 -0.57167 D60 0.78371 0.00045 0.00000 0.01164 0.01164 0.79535 D61 -1.23934 0.00033 0.00000 0.01051 0.01049 -1.22886 D62 2.95859 0.00044 0.00000 0.01305 0.01306 2.97164 D63 1.12319 -0.00008 0.00000 0.01049 0.01045 1.13364 D64 -1.75339 -0.00024 0.00000 0.02855 0.02851 -1.72488 D65 2.94217 0.00027 0.00000 0.00888 0.00891 2.95108 D66 0.06559 0.00010 0.00000 0.02694 0.02697 0.09256 D67 -0.62399 -0.00055 0.00000 0.01769 0.01771 -0.60628 D68 2.78262 -0.00072 0.00000 0.03575 0.03576 2.81838 D69 -1.21117 0.00032 0.00000 0.00248 0.00243 -1.20874 D70 0.96235 0.00032 0.00000 0.00565 0.00562 0.96797 D71 2.98535 0.00046 0.00000 0.00714 0.00712 2.99247 D72 0.57935 0.00037 0.00000 -0.01191 -0.01192 0.56743 D73 2.75287 0.00036 0.00000 -0.00874 -0.00874 2.74413 D74 -1.50732 0.00050 0.00000 -0.00725 -0.00724 -1.51455 D75 -2.97593 -0.00043 0.00000 -0.00467 -0.00468 -2.98061 D76 -0.80241 -0.00043 0.00000 -0.00151 -0.00150 -0.80391 D77 1.22059 -0.00029 0.00000 -0.00002 0.00000 1.22060 D78 0.01085 -0.00002 0.00000 -0.00771 -0.00769 0.00316 D79 -2.15884 -0.00001 0.00000 -0.01189 -0.01188 -2.17073 D80 2.07811 -0.00005 0.00000 -0.01165 -0.01166 2.06645 D81 2.18232 -0.00003 0.00000 -0.00550 -0.00549 2.17682 D82 0.01262 -0.00002 0.00000 -0.00968 -0.00968 0.00294 D83 -2.03361 -0.00007 0.00000 -0.00945 -0.00946 -2.04307 D84 -2.05434 0.00001 0.00000 -0.00572 -0.00570 -2.06004 D85 2.05915 0.00002 0.00000 -0.00990 -0.00989 2.04926 D86 0.01292 -0.00002 0.00000 -0.00967 -0.00967 0.00325 Item Value Threshold Converged? Maximum Force 0.005118 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.100366 0.001800 NO RMS Displacement 0.020944 0.001200 NO Predicted change in Energy=-3.582933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.591197 1.152993 -0.196935 2 8 0 -2.152906 0.008739 0.366921 3 6 0 -1.612188 -1.136986 -0.216016 4 6 0 -0.530342 -0.676937 -1.114361 5 6 0 -0.517077 0.688111 -1.103168 6 1 0 -0.158428 -1.306502 -1.888497 7 1 0 -0.137290 1.322084 -1.869966 8 8 0 -1.997513 -2.231714 0.053702 9 8 0 -1.960469 2.250197 0.084892 10 6 0 0.744606 -0.715223 1.345506 11 6 0 1.123866 -1.375070 0.200868 12 6 0 1.149039 1.334286 0.209810 13 6 0 0.758938 0.673012 1.350841 14 1 0 0.201659 -1.238678 2.107917 15 1 0 0.945967 -2.431269 0.127312 16 1 0 0.994691 2.394946 0.146795 17 1 0 0.232899 1.202210 2.121147 18 6 0 2.216273 -0.806150 -0.687300 19 1 0 2.129743 -1.191042 -1.694551 20 1 0 3.161953 -1.165263 -0.294685 21 6 0 2.229440 0.751338 -0.684389 22 1 0 2.146527 1.142055 -1.689740 23 1 0 3.182434 1.092277 -0.293501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393832 0.000000 3 C 2.290155 1.394589 0.000000 4 C 2.305586 2.301535 1.479547 0.000000 5 C 1.480239 2.301878 2.305924 1.365159 0.000000 6 H 3.311091 3.285530 2.222464 1.064875 2.173443 7 H 2.222942 3.285003 3.310272 2.172904 1.064960 8 O 3.418209 2.267572 1.191492 2.436041 3.472091 9 O 1.191489 2.267313 3.418312 3.471540 2.436181 10 C 3.365313 3.142821 2.858446 2.770903 3.091471 11 C 3.731075 3.560862 2.777853 2.225674 2.941075 12 C 2.776185 3.561544 3.729998 2.935774 2.217521 13 C 2.854668 3.144549 3.369476 3.092220 2.765972 14 H 3.774489 3.182937 2.949754 3.351784 3.813157 15 H 4.403325 3.951463 2.887420 2.607474 3.658567 16 H 2.889190 3.955984 4.404770 3.654136 2.600219 17 H 2.950128 3.192764 3.786623 3.818670 3.350070 18 C 4.309934 4.567838 3.871520 2.782619 3.142764 19 H 4.645724 4.902063 4.023808 2.770736 3.299486 20 H 5.289264 5.483040 4.774873 3.813578 4.198084 21 C 3.872494 4.567457 4.306187 3.137076 2.778981 22 H 4.024819 4.898916 4.636143 3.287160 2.764944 23 H 4.774994 5.484164 5.288101 4.193881 3.808582 6 7 8 9 10 6 H 0.000000 7 H 2.628736 0.000000 8 O 2.830263 4.448641 0.000000 9 O 4.448789 2.829637 4.482173 0.000000 10 C 3.409378 3.907380 3.389353 4.207172 0.000000 11 C 2.452433 3.626776 3.240140 4.761212 1.374566 12 C 3.617475 2.445457 4.758310 3.244000 2.377784 13 C 3.905553 3.405600 4.209278 3.388999 1.388319 14 H 4.013177 4.742988 3.168955 4.575989 1.072411 15 H 2.558960 4.387507 2.951154 5.510471 2.114085 16 H 4.378678 2.549459 5.510711 2.959351 3.342545 17 H 4.745947 4.010036 4.587035 3.171037 2.130730 18 C 2.707846 3.386345 4.509690 5.232849 2.511249 19 H 2.299277 3.389101 4.601481 5.633682 3.374456 20 H 3.685800 4.421924 5.280036 6.168360 2.955729 21 C 3.374389 2.707906 5.225946 4.515940 2.911359 22 H 3.368643 2.297979 5.620940 4.609198 3.824602 23 H 4.411294 3.682203 6.164520 5.285207 3.449117 11 12 13 14 15 11 C 0.000000 12 C 2.709488 0.000000 13 C 2.377025 1.375286 0.000000 14 H 2.122712 3.334738 2.130324 0.000000 15 H 1.073599 3.771929 3.341939 2.428798 0.000000 16 H 3.772616 1.073683 2.114323 4.204536 4.826500 17 H 3.335216 2.123668 1.072445 2.441123 4.205473 18 C 1.518507 2.554459 2.909598 3.472605 2.217719 19 H 2.153664 3.311443 3.824685 4.263630 2.501735 20 H 2.107935 3.248705 3.444052 3.813296 2.586783 21 C 2.554914 1.518778 2.512105 3.983595 3.526351 22 H 3.310008 2.154118 3.374987 4.885959 4.184694 23 H 3.251138 2.108693 2.958543 4.481648 4.194549 16 17 18 19 20 16 H 0.000000 17 H 2.429200 0.000000 18 C 3.526329 3.981790 0.000000 19 H 4.187864 4.887251 1.081751 0.000000 20 H 4.191303 4.474431 1.085090 1.739467 0.000000 21 C 2.217413 3.472822 1.557547 2.191622 2.166751 22 H 2.503861 4.264792 2.192089 2.333162 2.881143 23 H 2.583994 3.813445 2.166234 2.878306 2.257633 21 22 23 21 C 0.000000 22 H 1.081788 0.000000 23 H 1.085002 1.739271 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462929 -1.142561 -0.228031 2 8 0 2.039519 0.004311 0.315105 3 6 0 1.458460 1.147585 -0.232776 4 6 0 0.338567 0.681198 -1.079760 5 6 0 0.340471 -0.683957 -1.077075 6 1 0 -0.077822 1.311391 -1.830383 7 1 0 -0.069907 -1.317333 -1.828450 8 8 0 1.844901 2.244806 0.024950 9 8 0 1.857376 -2.237349 0.027890 10 6 0 -0.813726 0.690273 1.440169 11 6 0 -1.256067 1.352949 0.320067 12 6 0 -1.251790 -1.356524 0.312082 13 6 0 -0.812930 -0.698042 1.436900 14 1 0 -0.239433 1.214964 2.178378 15 1 0 -1.093321 2.411476 0.244912 16 1 0 -1.089407 -2.415011 0.234427 17 1 0 -0.243875 -1.226155 2.176774 18 6 0 -2.384841 0.777521 -0.516961 19 1 0 -2.352263 1.169546 -1.524651 20 1 0 -3.313772 1.123771 -0.075806 21 6 0 -2.381191 -0.780006 -0.523843 22 1 0 -2.343836 -1.163580 -1.534654 23 1 0 -3.310025 -1.133822 -0.088743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2405500 0.8942091 0.6722007 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9756659765 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.96D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000527 -0.000513 -0.000287 Ang= 0.09 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609954805 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0019 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 -0.000252946 0.002016463 0.001559187 2 8 0.002794803 -0.000104679 -0.001226079 3 6 0.000494852 -0.001898138 0.002586665 4 6 0.001690896 -0.006193695 -0.000317609 5 6 0.001740497 0.005914692 -0.000181367 6 1 -0.000712170 -0.000985178 0.000167424 7 1 -0.000673961 0.001063286 0.000251566 8 8 -0.001433154 -0.000775365 -0.001232027 9 8 -0.001031252 0.000795818 -0.000821721 10 6 -0.001564856 -0.004953221 -0.002983323 11 6 -0.001234639 -0.000388017 0.000427156 12 6 -0.001048561 0.000499243 0.000927273 13 6 -0.000854949 0.005231080 -0.002816359 14 1 0.001810866 -0.000618448 0.000788464 15 1 -0.000200100 -0.000279537 -0.000331102 16 1 -0.000165854 0.000278104 -0.000286555 17 1 0.001495950 0.000539619 0.000517521 18 6 -0.000089175 -0.000994227 0.001112623 19 1 -0.000178479 -0.000426291 0.000283119 20 1 -0.000098890 -0.000067412 -0.000022479 21 6 -0.000143424 0.000818405 0.001272055 22 1 -0.000220988 0.000369038 0.000271857 23 1 -0.000124464 0.000158460 0.000053713 ------------------------------------------------------------------- Cartesian Forces: Max 0.006193695 RMS 0.001719946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007345221 RMS 0.000972884 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 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07932 -0.00048 0.00342 0.00442 0.00522 Eigenvalues --- 0.00981 0.01013 0.01150 0.01748 0.02302 Eigenvalues --- 0.02644 0.02799 0.03224 0.03294 0.03420 Eigenvalues --- 0.04190 0.04884 0.04952 0.05325 0.06394 Eigenvalues --- 0.07015 0.07322 0.07481 0.07766 0.08271 Eigenvalues --- 0.08294 0.09068 0.09303 0.10402 0.10938 Eigenvalues --- 0.10980 0.12731 0.12989 0.14008 0.15304 Eigenvalues --- 0.15526 0.20005 0.20164 0.23154 0.23809 Eigenvalues --- 0.24605 0.24986 0.25465 0.26730 0.28299 Eigenvalues --- 0.29365 0.30173 0.30998 0.35487 0.35509 Eigenvalues --- 0.35722 0.35777 0.35801 0.35804 0.36023 Eigenvalues --- 0.36026 0.36395 0.37107 0.37160 0.58513 Eigenvalues --- 0.59545 1.10349 1.115901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R13 R7 R12 1 0.50855 0.50675 0.29489 -0.17992 -0.16984 R17 D68 D49 D20 D18 1 -0.16823 0.16081 -0.15639 0.14075 -0.13969 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06992 -0.01196 -0.00129 -0.07932 2 R2 -0.00048 0.00336 -0.00101 -0.00048 3 R3 -0.00014 -0.01121 0.00019 0.00342 4 R4 0.06990 -0.01076 -0.00013 0.00442 5 R5 -0.00019 0.00371 0.00010 0.00522 6 R6 -0.00014 -0.01134 0.00043 0.00981 7 R7 0.00033 -0.17992 -0.00044 0.01013 8 R8 0.00113 -0.00256 0.00204 0.01150 9 R9 -0.41788 0.50855 -0.00068 0.01748 10 R10 0.00112 -0.00236 -0.00001 0.02302 11 R11 -0.39890 0.50675 -0.00002 0.02644 12 R12 0.00855 -0.16984 0.00000 0.02799 13 R13 -0.25293 0.29489 -0.00021 0.03224 14 R14 -0.00010 0.00200 -0.00050 0.03294 15 R15 0.00041 0.00057 -0.00005 0.03420 16 R16 -0.01966 -0.00859 -0.00140 0.04190 17 R17 0.00888 -0.16823 -0.00003 0.04884 18 R18 0.00040 0.00024 0.00022 0.04952 19 R19 -0.01863 -0.00798 0.00047 0.05325 20 R20 -0.00010 0.00183 -0.00007 0.06394 21 R21 0.00015 0.00059 -0.00001 0.07015 22 R22 -0.00023 0.00004 0.00016 0.07322 23 R23 -0.07261 0.02784 -0.00054 0.07481 24 R24 0.00015 0.00053 0.00005 0.07766 25 R25 -0.00023 0.00021 0.00000 0.08271 26 A1 -0.07390 0.01408 0.00054 0.08294 27 A2 0.06328 -0.03208 -0.00057 0.09068 28 A3 0.00801 0.01816 0.00017 0.09303 29 A4 0.04915 -0.05423 -0.00139 0.10402 30 A5 -0.07372 0.01490 -0.00045 0.10938 31 A6 0.06292 -0.03318 0.00037 0.10980 32 A7 0.00743 0.01861 0.00047 0.12731 33 A8 0.03531 0.01355 0.00016 0.12989 34 A9 -0.14210 0.01537 0.00002 0.14008 35 A10 0.04035 -0.04691 0.00003 0.15304 36 A11 0.06553 0.02598 -0.00032 0.15526 37 A12 0.02521 -0.00091 0.00016 0.20005 38 A13 0.01449 -0.07945 -0.00015 0.20164 39 A14 0.03568 0.01564 0.00126 0.23154 40 A15 -0.14486 0.01261 0.00284 0.23809 41 A16 0.03438 -0.04741 -0.00010 0.24605 42 A17 0.06705 0.02658 -0.00001 0.24986 43 A18 0.04174 -0.00113 -0.00188 0.25465 44 A19 0.00449 -0.07722 0.00550 0.26730 45 A20 0.05810 -0.00286 0.00034 0.28299 46 A21 -0.00981 -0.01003 0.00004 0.29365 47 A22 -0.05097 -0.00415 0.00119 0.30173 48 A23 0.01904 -0.02930 -0.00290 0.30998 49 A24 0.03305 -0.03180 0.00151 0.35487 50 A25 0.03062 -0.04838 0.00000 0.35509 51 A26 0.06033 0.00244 0.00270 0.35722 52 A27 -0.12914 0.03139 -0.00005 0.35777 53 A28 0.03464 0.01010 0.00024 0.35801 54 A29 0.01092 -0.02816 0.00001 0.35804 55 A30 0.04890 -0.02905 -0.00103 0.36023 56 A31 0.02414 -0.04904 -0.00093 0.36026 57 A32 0.06079 0.00187 0.00723 0.36395 58 A33 -0.13047 0.03001 0.00003 0.37107 59 A34 0.03482 0.01127 -0.00178 0.37160 60 A35 0.05843 -0.00299 0.00004 0.58513 61 A36 -0.05090 -0.00480 0.00378 0.59545 62 A37 -0.01032 -0.01011 0.00003 1.10349 63 A38 0.01888 0.00569 0.00165 1.11590 64 A39 0.01579 -0.01512 0.000001000.00000 65 A40 0.01978 0.01783 0.000001000.00000 66 A41 -0.00143 -0.00558 0.000001000.00000 67 A42 -0.04114 0.00485 0.000001000.00000 68 A43 -0.01129 -0.01004 0.000001000.00000 69 A44 0.02095 0.01891 0.000001000.00000 70 A45 0.01815 0.00442 0.000001000.00000 71 A46 0.01579 -0.01473 0.000001000.00000 72 A47 -0.04131 0.00363 0.000001000.00000 73 A48 -0.01179 -0.00930 0.000001000.00000 74 A49 -0.00127 -0.00524 0.000001000.00000 75 D1 -0.22295 0.03379 0.000001000.00000 76 D2 -0.11864 0.02710 0.000001000.00000 77 D3 0.13212 -0.01663 0.000001000.00000 78 D4 0.05668 0.11679 0.000001000.00000 79 D5 0.06611 -0.00062 0.000001000.00000 80 D6 0.01586 -0.01006 0.000001000.00000 81 D7 -0.05959 0.12336 0.000001000.00000 82 D8 -0.05015 0.00595 0.000001000.00000 83 D9 0.22274 -0.03438 0.000001000.00000 84 D10 0.11929 -0.02353 0.000001000.00000 85 D11 -0.13151 0.01852 0.000001000.00000 86 D12 -0.05545 -0.11702 0.000001000.00000 87 D13 -0.08131 0.00245 0.000001000.00000 88 D14 -0.01632 0.00759 0.000001000.00000 89 D15 0.05973 -0.12796 0.000001000.00000 90 D16 0.03387 -0.00848 0.000001000.00000 91 D17 -0.00035 -0.00114 0.000001000.00000 92 D18 0.14227 -0.13969 0.000001000.00000 93 D19 0.06917 -0.04871 0.000001000.00000 94 D20 -0.14143 0.14075 0.000001000.00000 95 D21 0.00119 0.00220 0.000001000.00000 96 D22 -0.07192 0.09318 0.000001000.00000 97 D23 -0.06955 0.04661 0.000001000.00000 98 D24 0.07307 -0.09194 0.000001000.00000 99 D25 -0.00004 -0.00096 0.000001000.00000 100 D26 -0.14145 0.02128 0.000001000.00000 101 D27 -0.06564 0.00851 0.000001000.00000 102 D28 -0.01878 0.00401 0.000001000.00000 103 D29 -0.08323 0.01813 0.000001000.00000 104 D30 -0.00742 0.00537 0.000001000.00000 105 D31 0.03944 0.00087 0.000001000.00000 106 D32 -0.00145 0.01481 0.000001000.00000 107 D33 0.07435 0.00205 0.000001000.00000 108 D34 0.12122 -0.00245 0.000001000.00000 109 D35 0.14647 -0.01765 0.000001000.00000 110 D36 0.06817 -0.00517 0.000001000.00000 111 D37 0.01975 -0.00201 0.000001000.00000 112 D38 0.08608 -0.01633 0.000001000.00000 113 D39 0.00778 -0.00385 0.000001000.00000 114 D40 -0.04064 -0.00070 0.000001000.00000 115 D41 0.00262 -0.01428 0.000001000.00000 116 D42 -0.07568 -0.00180 0.000001000.00000 117 D43 -0.12410 0.00136 0.000001000.00000 118 D44 0.06745 -0.02203 0.000001000.00000 119 D45 0.00014 0.03239 0.000001000.00000 120 D46 0.08478 -0.08990 0.000001000.00000 121 D47 0.04870 -0.08852 0.000001000.00000 122 D48 -0.01861 -0.03410 0.000001000.00000 123 D49 0.06603 -0.15639 0.000001000.00000 124 D50 0.00068 0.00085 0.000001000.00000 125 D51 -0.01178 -0.07096 0.000001000.00000 126 D52 0.01253 0.06803 0.000001000.00000 127 D53 0.00008 -0.00378 0.000001000.00000 128 D54 -0.02224 -0.00493 0.000001000.00000 129 D55 -0.03939 0.00735 0.000001000.00000 130 D56 -0.04714 0.01904 0.000001000.00000 131 D57 -0.03843 0.05309 0.000001000.00000 132 D58 -0.05559 0.06537 0.000001000.00000 133 D59 -0.06334 0.07705 0.000001000.00000 134 D60 0.03731 -0.06457 0.000001000.00000 135 D61 0.02015 -0.05229 0.000001000.00000 136 D62 0.01240 -0.04061 0.000001000.00000 137 D63 -0.08147 0.02133 0.000001000.00000 138 D64 -0.06233 0.09258 0.000001000.00000 139 D65 -0.00017 -0.02932 0.000001000.00000 140 D66 0.01897 0.04192 0.000001000.00000 141 D67 -0.08530 0.08956 0.000001000.00000 142 D68 -0.06616 0.16081 0.000001000.00000 143 D69 0.06205 -0.02006 0.000001000.00000 144 D70 0.03724 0.00214 0.000001000.00000 145 D71 0.05424 -0.01018 0.000001000.00000 146 D72 0.06389 -0.07736 0.000001000.00000 147 D73 0.03908 -0.05516 0.000001000.00000 148 D74 0.05609 -0.06748 0.000001000.00000 149 D75 -0.01215 0.03656 0.000001000.00000 150 D76 -0.03696 0.05876 0.000001000.00000 151 D77 -0.01996 0.04644 0.000001000.00000 152 D78 -0.00047 0.00019 0.000001000.00000 153 D79 -0.00855 -0.02255 0.000001000.00000 154 D80 0.02415 -0.01262 0.000001000.00000 155 D81 0.00778 0.02471 0.000001000.00000 156 D82 -0.00029 0.00198 0.000001000.00000 157 D83 0.03241 0.01191 0.000001000.00000 158 D84 -0.02473 0.01463 0.000001000.00000 159 D85 -0.03281 -0.00811 0.000001000.00000 160 D86 -0.00011 0.00182 0.000001000.00000 RFO step: Lambda0=2.086562369D-05 Lambda=-1.71926757D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.902 Iteration 1 RMS(Cart)= 0.04912990 RMS(Int)= 0.00960479 Iteration 2 RMS(Cart)= 0.00823017 RMS(Int)= 0.00262010 Iteration 3 RMS(Cart)= 0.00015848 RMS(Int)= 0.00261433 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00261433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63396 0.00091 0.00000 0.01214 0.01205 2.64601 R2 2.79725 0.00024 0.00000 0.00480 0.00501 2.80225 R3 2.25159 0.00086 0.00000 0.00170 0.00170 2.25329 R4 2.63539 0.00080 0.00000 0.01217 0.01193 2.64732 R5 2.79594 0.00031 0.00000 0.00512 0.00504 2.80098 R6 2.25159 0.00090 0.00000 0.00156 0.00156 2.25315 R7 2.57978 0.00735 0.00000 0.03683 0.03415 2.61392 R8 2.01232 0.00021 0.00000 0.00375 0.00375 2.01607 R9 4.20591 -0.00149 0.00000 0.14109 0.14012 4.34604 R10 2.01248 0.00021 0.00000 0.00355 0.00355 2.01603 R11 4.19051 -0.00121 0.00000 0.14567 0.14488 4.33539 R12 2.59755 -0.00182 0.00000 -0.02294 -0.02106 2.57649 R13 2.62354 0.00565 0.00000 0.00383 0.00771 2.63125 R14 2.02656 -0.00005 0.00000 -0.00089 -0.00089 2.02568 R15 2.02881 0.00033 0.00000 0.00035 0.00035 2.02916 R16 2.86956 -0.00070 0.00000 -0.00490 -0.00565 2.86391 R17 2.59891 -0.00218 0.00000 -0.02699 -0.02490 2.57402 R18 2.02897 0.00032 0.00000 0.00053 0.00053 2.02949 R19 2.87008 -0.00074 0.00000 -0.00538 -0.00541 2.86466 R20 2.02663 -0.00010 0.00000 -0.00130 -0.00130 2.02532 R21 2.04421 -0.00010 0.00000 -0.00082 -0.00082 2.04339 R22 2.05052 -0.00007 0.00000 0.00049 0.00049 2.05101 R23 2.94334 0.00261 0.00000 0.01371 0.01267 2.95601 R24 2.04428 -0.00010 0.00000 -0.00081 -0.00081 2.04347 R25 2.05036 -0.00004 0.00000 0.00051 0.00051 2.05087 A1 1.85696 -0.00164 0.00000 -0.01457 -0.01543 1.84153 A2 2.13577 0.00094 0.00000 0.01912 0.01897 2.15474 A3 2.29017 0.00071 0.00000 -0.00561 -0.00561 2.28455 A4 1.92740 0.00354 0.00000 0.02958 0.02829 1.95569 A5 1.85652 -0.00162 0.00000 -0.01530 -0.01630 1.84022 A6 2.13509 0.00092 0.00000 0.01911 0.01947 2.15456 A7 2.29109 0.00072 0.00000 -0.00440 -0.00395 2.28713 A8 1.88919 -0.00017 0.00000 0.00561 0.00550 1.89469 A9 2.10941 -0.00024 0.00000 -0.03694 -0.03621 2.07320 A10 1.65803 -0.00004 0.00000 -0.04151 -0.04106 1.61697 A11 2.20648 0.00037 0.00000 0.02125 0.02025 2.22674 A12 1.87715 -0.00014 0.00000 0.00026 -0.00057 1.87657 A13 1.55536 0.00022 0.00000 0.05187 0.05146 1.60683 A14 1.88810 -0.00013 0.00000 0.00361 0.00369 1.89178 A15 2.10905 -0.00033 0.00000 -0.03488 -0.03420 2.07485 A16 1.66212 -0.00001 0.00000 -0.04762 -0.04702 1.61510 A17 2.20535 0.00040 0.00000 0.02285 0.02174 2.22709 A18 1.87919 -0.00016 0.00000 0.00427 0.00335 1.88254 A19 1.55570 0.00023 0.00000 0.04971 0.04907 1.60478 A20 2.07186 0.00035 0.00000 0.03785 0.03539 2.10726 A21 2.09138 -0.00036 0.00000 0.01137 -0.00342 2.08796 A22 2.08355 0.00023 0.00000 0.01895 0.00423 2.08778 A23 1.70767 0.00026 0.00000 -0.06526 -0.06380 1.64387 A24 1.71625 -0.00001 0.00000 0.04444 0.04325 1.75950 A25 1.64239 -0.00007 0.00000 -0.05213 -0.05185 1.59053 A26 2.07555 0.00039 0.00000 0.01676 0.01665 2.09220 A27 2.10099 -0.00105 0.00000 0.00503 0.00129 2.10227 A28 2.03501 0.00057 0.00000 0.00797 0.00841 2.04342 A29 1.70925 0.00028 0.00000 -0.06977 -0.06842 1.64083 A30 1.71641 0.00004 0.00000 0.03482 0.03374 1.75015 A31 1.64489 -0.00017 0.00000 -0.03656 -0.03668 1.60822 A32 2.07477 0.00036 0.00000 0.02049 0.02005 2.09483 A33 2.10099 -0.00102 0.00000 -0.00060 -0.00317 2.09782 A34 2.03407 0.00059 0.00000 0.00963 0.00944 2.04351 A35 2.07206 0.00035 0.00000 0.03305 0.02998 2.10204 A36 2.08417 0.00026 0.00000 0.02207 0.00656 2.09072 A37 2.09185 -0.00041 0.00000 0.01407 -0.00145 2.09040 A38 1.93239 -0.00055 0.00000 -0.01809 -0.01694 1.91545 A39 1.86643 -0.00013 0.00000 -0.00355 -0.00371 1.86271 A40 1.96019 0.00052 0.00000 0.02352 0.02136 1.98156 A41 1.86384 0.00005 0.00000 -0.00374 -0.00409 1.85975 A42 1.93714 0.00025 0.00000 -0.00960 -0.00890 1.92824 A43 1.89958 -0.00017 0.00000 0.01096 0.01150 1.91108 A44 1.95940 0.00071 0.00000 0.02610 0.02490 1.98431 A45 1.93265 -0.00057 0.00000 -0.01312 -0.01322 1.91943 A46 1.86721 -0.00028 0.00000 -0.01148 -0.01091 1.85631 A47 1.93776 0.00012 0.00000 -0.00734 -0.00622 1.93154 A48 1.89897 -0.00012 0.00000 0.00766 0.00735 1.90632 A49 1.86360 0.00011 0.00000 -0.00300 -0.00329 1.86031 D1 -0.10727 -0.00029 0.00000 0.06647 0.06701 -0.04026 D2 3.05755 -0.00065 0.00000 0.10910 0.11043 -3.11521 D3 0.06463 0.00006 0.00000 -0.03005 -0.02966 0.03496 D4 2.81067 0.00004 0.00000 -0.04269 -0.04253 2.76813 D5 -1.86469 0.00027 0.00000 -0.01710 -0.01624 -1.88092 D6 -3.10305 0.00046 0.00000 -0.07747 -0.07715 3.10299 D7 -0.35701 0.00044 0.00000 -0.09012 -0.09002 -0.44703 D8 1.25082 0.00067 0.00000 -0.06452 -0.06372 1.18710 D9 0.10701 0.00025 0.00000 -0.07660 -0.07711 0.02990 D10 -3.06474 0.00092 0.00000 -0.09464 -0.09582 3.12262 D11 -0.06391 0.00007 0.00000 0.05812 0.05756 -0.00635 D12 -2.81629 0.00008 0.00000 0.07542 0.07484 -2.74146 D13 1.86188 -0.00013 0.00000 0.04366 0.04248 1.90435 D14 3.11159 -0.00069 0.00000 0.07785 0.07772 -3.09387 D15 0.35920 -0.00068 0.00000 0.09516 0.09500 0.45420 D16 -1.24581 -0.00089 0.00000 0.06340 0.06264 -1.18317 D17 -0.00041 -0.00008 0.00000 -0.01707 -0.01723 -0.01764 D18 -2.71867 0.00016 0.00000 0.01353 0.01388 -2.70479 D19 1.77721 -0.00021 0.00000 -0.06746 -0.06723 1.70998 D20 2.72442 -0.00028 0.00000 -0.05247 -0.05302 2.67140 D21 0.00616 -0.00003 0.00000 -0.02186 -0.02192 -0.01576 D22 -1.78114 -0.00040 0.00000 -0.10285 -0.10302 -1.88417 D23 -1.77304 0.00009 0.00000 0.02724 0.02693 -1.74612 D24 1.79188 0.00033 0.00000 0.05785 0.05803 1.84991 D25 0.00458 -0.00004 0.00000 -0.02314 -0.02308 -0.01850 D26 -0.95506 -0.00024 0.00000 0.01756 0.01891 -0.93615 D27 1.15505 0.00023 0.00000 0.02952 0.02930 1.18435 D28 -3.07465 0.00080 0.00000 0.03410 0.03286 -3.04179 D29 0.98105 -0.00047 0.00000 0.00817 0.00976 0.99081 D30 3.09116 0.00000 0.00000 0.02013 0.02015 3.11131 D31 -1.13854 0.00057 0.00000 0.02471 0.02371 -1.11483 D32 -3.06525 -0.00002 0.00000 0.05128 0.05305 -3.01220 D33 -0.95514 0.00045 0.00000 0.06323 0.06344 -0.89170 D34 1.09834 0.00102 0.00000 0.06782 0.06700 1.16535 D35 0.94797 0.00027 0.00000 0.01191 0.01068 0.95865 D36 -1.16177 -0.00018 0.00000 -0.00039 -0.00016 -1.16193 D37 3.06835 -0.00076 0.00000 -0.00837 -0.00700 3.06135 D38 -0.98895 0.00045 0.00000 0.02502 0.02340 -0.96555 D39 -3.09869 -0.00001 0.00000 0.01272 0.01256 -3.08613 D40 1.13144 -0.00058 0.00000 0.00474 0.00572 1.13716 D41 3.05797 -0.00003 0.00000 -0.02005 -0.02189 3.03608 D42 0.94823 -0.00049 0.00000 -0.03236 -0.03273 0.91550 D43 -1.10483 -0.00107 0.00000 -0.04033 -0.03957 -1.14440 D44 -1.13186 0.00010 0.00000 -0.01143 -0.01408 -1.14593 D45 -2.94837 -0.00016 0.00000 -0.02899 -0.03030 -2.97867 D46 0.60412 -0.00008 0.00000 -0.11220 -0.11322 0.49090 D47 1.72154 0.00103 0.00000 0.25512 0.25319 1.97474 D48 -0.09497 0.00077 0.00000 0.23756 0.23697 0.14200 D49 -2.82567 0.00086 0.00000 0.15435 0.15405 -2.67161 D50 0.00259 0.00001 0.00000 -0.03273 -0.03332 -0.03074 D51 2.86238 0.00069 0.00000 0.24078 0.24215 3.10453 D52 -2.85213 -0.00082 0.00000 -0.29676 -0.29928 3.13178 D53 0.00766 -0.00014 0.00000 -0.02325 -0.02380 -0.01615 D54 -0.97519 -0.00018 0.00000 0.05860 0.05986 -0.91533 D55 -2.99940 0.00012 0.00000 0.07453 0.07542 -2.92398 D56 1.20110 0.00011 0.00000 0.04973 0.05096 1.25206 D57 -2.74795 -0.00024 0.00000 0.16627 0.16537 -2.58258 D58 1.51102 0.00007 0.00000 0.18221 0.18092 1.69195 D59 -0.57167 0.00006 0.00000 0.15740 0.15647 -0.41520 D60 0.79535 -0.00013 0.00000 0.08290 0.08277 0.87812 D61 -1.22886 0.00018 0.00000 0.09884 0.09832 -1.13054 D62 2.97164 0.00017 0.00000 0.07403 0.07386 3.04550 D63 1.13364 -0.00018 0.00000 0.04467 0.04670 1.18034 D64 -1.72488 -0.00097 0.00000 -0.23141 -0.23004 -1.95492 D65 2.95108 0.00014 0.00000 0.04930 0.04974 3.00081 D66 0.09256 -0.00065 0.00000 -0.22678 -0.22701 -0.13445 D67 -0.60628 0.00009 0.00000 0.13125 0.13152 -0.47477 D68 2.81838 -0.00070 0.00000 -0.14483 -0.14523 2.67315 D69 -1.20874 -0.00004 0.00000 0.02479 0.02268 -1.18605 D70 0.96797 0.00020 0.00000 0.02461 0.02283 0.99080 D71 2.99247 -0.00013 0.00000 0.00762 0.00617 2.99864 D72 0.56743 -0.00002 0.00000 -0.07983 -0.07970 0.48773 D73 2.74413 0.00022 0.00000 -0.08001 -0.07955 2.66458 D74 -1.51455 -0.00011 0.00000 -0.09700 -0.09621 -1.61076 D75 -2.98061 -0.00011 0.00000 0.00285 0.00230 -2.97831 D76 -0.80391 0.00014 0.00000 0.00268 0.00245 -0.80146 D77 1.22060 -0.00020 0.00000 -0.01432 -0.01421 1.20639 D78 0.00316 0.00002 0.00000 -0.05577 -0.05654 -0.05338 D79 -2.17073 0.00015 0.00000 -0.05247 -0.05299 -2.22372 D80 2.06645 0.00003 0.00000 -0.04921 -0.04980 2.01664 D81 2.17682 -0.00013 0.00000 -0.06928 -0.06977 2.10705 D82 0.00294 0.00001 0.00000 -0.06599 -0.06622 -0.06328 D83 -2.04307 -0.00012 0.00000 -0.06272 -0.06303 -2.10610 D84 -2.06004 -0.00002 0.00000 -0.07276 -0.07302 -2.13306 D85 2.04926 0.00011 0.00000 -0.06947 -0.06947 1.97979 D86 0.00325 -0.00001 0.00000 -0.06620 -0.06628 -0.06303 Item Value Threshold Converged? Maximum Force 0.007345 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.199862 0.001800 NO RMS Displacement 0.051883 0.001200 NO Predicted change in Energy=-1.736293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.581667 1.174040 -0.245507 2 8 0 -2.160547 0.023279 0.303337 3 6 0 -1.600258 -1.148704 -0.221118 4 6 0 -0.544777 -0.696330 -1.158282 5 6 0 -0.523072 0.686721 -1.162489 6 1 0 -0.234025 -1.354345 -1.938436 7 1 0 -0.179711 1.330013 -1.941219 8 8 0 -1.929332 -2.243351 0.118112 9 8 0 -1.887565 2.280913 0.075508 10 6 0 0.682600 -0.719759 1.311323 11 6 0 1.143506 -1.411016 0.230284 12 6 0 1.153910 1.368445 0.246870 13 6 0 0.670774 0.672588 1.313505 14 1 0 0.307421 -1.254114 2.161481 15 1 0 1.009532 -2.475178 0.179072 16 1 0 1.024954 2.433470 0.197020 17 1 0 0.273615 1.200380 2.157518 18 6 0 2.190933 -0.802904 -0.680698 19 1 0 2.041192 -1.151407 -1.693302 20 1 0 3.150602 -1.193768 -0.357837 21 6 0 2.223222 0.760462 -0.639087 22 1 0 2.152960 1.170382 -1.637268 23 1 0 3.176359 1.087597 -0.236188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400208 0.000000 3 C 2.322947 1.400900 0.000000 4 C 2.325206 2.294533 1.482215 0.000000 5 C 1.482888 2.295676 2.327079 1.383228 0.000000 6 H 3.327894 3.261117 2.204102 1.066860 2.202633 7 H 2.205730 3.266389 3.334778 2.202801 1.066837 8 O 3.454222 2.285909 1.192316 2.437098 3.493255 9 O 1.192390 2.285462 3.454390 3.491317 2.436376 10 C 3.337228 3.106706 2.782770 2.757889 3.090562 11 C 3.786220 3.602681 2.792994 2.299824 3.019570 12 C 2.786325 3.577470 3.760386 3.020478 2.294190 13 C 2.784862 3.075455 3.290860 3.075911 2.748820 14 H 3.906171 3.342947 3.054035 3.472490 3.937681 15 H 4.495706 4.038209 2.954774 2.714534 3.761153 16 H 2.928560 3.995966 4.460779 3.754536 2.701070 17 H 3.035999 3.278521 3.832428 3.906636 3.452680 18 C 4.281378 4.537210 3.834569 2.779128 3.133197 19 H 4.541907 4.798027 3.927785 2.679659 3.199364 20 H 5.292778 5.488776 4.753041 3.813657 4.204710 21 C 3.847484 4.544121 4.294021 3.170745 2.796698 22 H 3.985530 4.867046 4.633604 3.315392 2.760523 23 H 4.758820 5.468677 5.274215 4.228416 3.834647 6 7 8 9 10 6 H 0.000000 7 H 2.684909 0.000000 8 O 2.809589 4.480061 0.000000 9 O 4.472725 2.808588 4.524658 0.000000 10 C 3.435671 3.940073 3.250734 4.139688 0.000000 11 C 2.569854 3.738927 3.185545 4.779299 1.363422 12 C 3.757062 2.562763 4.750583 3.180021 2.390772 13 C 3.937288 3.427646 4.085611 3.265646 1.392399 14 H 4.136729 4.873105 3.187007 4.654639 1.071943 15 H 2.699360 4.515464 2.948624 5.569947 2.114326 16 H 4.526890 2.690892 5.532331 2.919042 3.361804 17 H 4.853983 4.125767 4.568527 3.189517 2.137813 18 C 2.786828 3.429023 4.437293 5.168745 2.500026 19 H 2.297365 3.339360 4.498735 5.508597 3.325637 20 H 3.738954 4.468507 5.209019 6.135497 3.016922 21 C 3.492675 2.791778 5.180728 4.440833 2.892865 22 H 3.487498 2.357800 5.603574 4.526889 3.798523 23 H 4.526747 3.772148 6.106457 5.211956 3.446761 11 12 13 14 15 11 C 0.000000 12 C 2.779531 0.000000 13 C 2.395465 1.362111 0.000000 14 H 2.110255 3.355606 2.136181 0.000000 15 H 1.073784 3.846932 3.363053 2.431851 0.000000 16 H 3.846458 1.073961 2.114873 4.239367 4.908705 17 H 3.360109 2.110389 1.071755 2.454729 4.238579 18 C 1.515517 2.578867 2.909433 3.439358 2.220679 19 H 2.138555 3.301696 3.774373 4.227985 2.514454 20 H 2.102740 3.304147 3.525084 3.799247 2.552345 21 C 2.576220 1.515913 2.496083 3.946135 3.551309 22 H 3.342209 2.141800 3.339421 4.869772 4.230441 23 H 3.254713 2.098218 2.975186 4.411715 4.190578 16 17 18 19 20 16 H 0.000000 17 H 2.434867 0.000000 18 C 3.550212 3.967962 0.000000 19 H 4.178205 4.846034 1.081316 0.000000 20 H 4.240648 4.509547 1.085347 1.736678 0.000000 21 C 2.221233 3.437368 1.564252 2.190833 2.181318 22 H 2.496477 4.234766 2.193245 2.325153 2.867305 23 H 2.574409 3.764103 2.177762 2.902572 2.284751 21 22 23 21 C 0.000000 22 H 1.081359 0.000000 23 H 1.085271 1.737015 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461971 -1.156566 -0.240718 2 8 0 2.043624 0.007395 0.276444 3 6 0 1.443760 1.166297 -0.233096 4 6 0 0.359014 0.690076 -1.123883 5 6 0 0.359647 -0.693138 -1.117687 6 1 0 0.006548 1.337147 -1.895412 7 1 0 -0.004183 -1.347681 -1.877518 8 8 0 1.768341 2.268584 0.085067 9 8 0 1.798461 -2.255963 0.075342 10 6 0 -0.768486 0.712512 1.392899 11 6 0 -1.283581 1.388156 0.326550 12 6 0 -1.248120 -1.390914 0.362685 13 6 0 -0.733947 -0.679412 1.404192 14 1 0 -0.368230 1.259181 2.223567 15 1 0 -1.169089 2.453905 0.262659 16 1 0 -1.103970 -2.454089 0.315022 17 1 0 -0.294708 -1.194420 2.235153 18 6 0 -2.356696 0.756547 -0.537328 19 1 0 -2.253398 1.099757 -1.557515 20 1 0 -3.308864 1.134459 -0.178806 21 6 0 -2.361868 -0.806776 -0.483684 22 1 0 -2.325064 -1.223033 -1.481038 23 1 0 -3.292624 -1.146044 -0.040508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168738 0.9135500 0.6768580 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1852469719 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.88D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003821 0.000986 -0.002264 Ang= 0.52 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602436530 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0020 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 0.007811263 -0.010120717 0.005133858 2 8 -0.003203187 0.000066039 0.005566557 3 6 0.004844233 0.010541620 0.001941911 4 6 -0.009357818 0.019130201 -0.007064543 5 6 -0.011199384 -0.019927401 -0.007871594 6 1 0.006365865 0.001477090 0.002566520 7 1 0.005451131 -0.001868926 0.002020286 8 8 -0.005589949 0.003933361 -0.002792547 9 8 -0.006440461 -0.003528374 -0.003390410 10 6 0.015897060 -0.012631322 0.010161142 11 6 -0.004088125 0.010214441 -0.001166942 12 6 -0.004864509 -0.008834022 -0.002595452 13 6 0.018565893 0.011890276 0.010811468 14 1 -0.010149826 0.000414266 -0.003879561 15 1 0.000296755 0.000313181 0.000497151 16 1 0.000015368 -0.000497845 0.000571279 17 1 -0.009396025 -0.000664784 -0.003652002 18 6 -0.000372812 0.000557832 -0.004172732 19 1 0.002265022 0.000154168 -0.000666616 20 1 0.000627714 0.001598583 0.000556409 21 6 0.000409280 -0.000645626 -0.002242135 22 1 0.001435292 -0.000605791 -0.000671468 23 1 0.000677219 -0.000966250 0.000339420 ------------------------------------------------------------------- Cartesian Forces: Max 0.019927401 RMS 0.006885422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022656601 RMS 0.003184640 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 --- -0.07992 0.00195 0.00379 0.00491 0.00888 Eigenvalues --- 0.01000 0.01114 0.01541 0.01880 0.02246 Eigenvalues --- 0.02579 0.02728 0.03250 0.03309 0.03357 Eigenvalues --- 0.04469 0.04830 0.04958 0.05325 0.06301 Eigenvalues --- 0.07047 0.07504 0.07523 0.07865 0.08461 Eigenvalues --- 0.08509 0.09143 0.09702 0.11001 0.11210 Eigenvalues --- 0.11315 0.12680 0.12799 0.14797 0.15998 Eigenvalues --- 0.16098 0.19989 0.20164 0.23256 0.23715 Eigenvalues --- 0.24647 0.24932 0.25446 0.26729 0.28411 Eigenvalues --- 0.29414 0.30176 0.30955 0.35499 0.35509 Eigenvalues --- 0.35766 0.35777 0.35801 0.35804 0.36024 Eigenvalues --- 0.36035 0.36908 0.37107 0.37261 0.58688 Eigenvalues --- 0.59751 1.10349 1.116201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R13 R7 R12 1 0.52676 0.52629 0.29043 -0.17789 -0.16879 R17 D18 D68 D20 D49 1 -0.16800 -0.13576 0.13025 0.12931 -0.12533 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07279 -0.01003 0.01312 -0.07992 2 R2 -0.00274 0.00478 0.00060 0.00195 3 R3 -0.00003 -0.01084 -0.00013 0.00379 4 R4 0.07332 -0.00896 -0.00038 0.00491 5 R5 -0.00175 0.00476 -0.00052 0.00888 6 R6 -0.00003 -0.01102 -0.00045 0.01000 7 R7 -0.00926 -0.17789 0.00301 0.01114 8 R8 0.00015 -0.00198 0.00771 0.01541 9 R9 -0.39928 0.52676 0.00961 0.01880 10 R10 0.00015 -0.00181 0.00032 0.02246 11 R11 -0.37995 0.52629 0.00074 0.02579 12 R12 0.00078 -0.16879 -0.00307 0.02728 13 R13 -0.26095 0.29043 -0.00117 0.03250 14 R14 -0.00001 0.00183 -0.00442 0.03309 15 R15 0.00006 0.00048 0.00331 0.03357 16 R16 -0.02190 -0.00873 0.01011 0.04469 17 R17 0.00160 -0.16800 0.00013 0.04830 18 R18 0.00006 0.00017 0.00238 0.04958 19 R19 -0.02210 -0.00789 0.00333 0.05325 20 R20 -0.00001 0.00159 0.00323 0.06301 21 R21 0.00003 0.00049 -0.00004 0.07047 22 R22 -0.00004 0.00016 -0.00205 0.07504 23 R23 -0.07654 0.02775 -0.00354 0.07523 24 R24 0.00003 0.00044 0.00032 0.07865 25 R25 -0.00004 0.00037 -0.00089 0.08461 26 A1 -0.07618 0.01218 -0.00127 0.08509 27 A2 0.06280 -0.02899 0.00180 0.09143 28 A3 0.00540 0.01680 -0.00011 0.09702 29 A4 0.05860 -0.05314 0.00546 0.11001 30 A5 -0.07424 0.01247 0.00802 0.11210 31 A6 0.06276 -0.02962 -0.00099 0.11315 32 A7 0.00563 0.01756 -0.00009 0.12680 33 A8 0.04028 0.01453 -0.00108 0.12799 34 A9 -0.14798 0.00971 0.00075 0.14797 35 A10 0.03536 -0.05325 -0.00024 0.15998 36 A11 0.07069 0.03070 0.00032 0.16098 37 A12 0.02569 -0.00222 -0.00386 0.19989 38 A13 0.00169 -0.06799 -0.00168 0.20164 39 A14 0.04196 0.01573 -0.00496 0.23256 40 A15 -0.15087 0.00710 0.00681 0.23715 41 A16 0.02816 -0.05450 -0.00044 0.24647 42 A17 0.07127 0.03182 -0.00005 0.24932 43 A18 0.04317 -0.00221 0.00507 0.25446 44 A19 -0.00885 -0.06615 -0.00310 0.26729 45 A20 0.06682 0.00228 -0.00004 0.28411 46 A21 -0.01028 -0.00197 0.00004 0.29414 47 A22 -0.05702 -0.00058 -0.00248 0.30176 48 A23 0.00936 -0.03686 -0.00434 0.30955 49 A24 0.02957 -0.02483 -0.00195 0.35499 50 A25 0.02104 -0.05650 -0.00002 0.35509 51 A26 0.06665 0.00438 -0.00412 0.35766 52 A27 -0.12634 0.02392 0.00015 0.35777 53 A28 0.03724 0.00988 -0.00022 0.35801 54 A29 0.00272 -0.03826 -0.00027 0.35804 55 A30 0.04618 -0.02397 0.00025 0.36024 56 A31 0.01294 -0.05305 0.00172 0.36035 57 A32 0.06740 0.00487 -0.01623 0.36908 58 A33 -0.12855 0.02258 0.00001 0.37107 59 A34 0.03810 0.01040 0.01339 0.37261 60 A35 0.06778 0.00002 -0.00053 0.58688 61 A36 -0.05735 -0.00001 -0.01876 0.59751 62 A37 -0.01058 -0.00012 -0.00026 1.10349 63 A38 0.02034 0.00466 -0.00545 1.11620 64 A39 0.01395 -0.01450 0.000001000.00000 65 A40 0.02525 0.01716 0.000001000.00000 66 A41 -0.00117 -0.00651 0.000001000.00000 67 A42 -0.04428 0.00348 0.000001000.00000 68 A43 -0.01377 -0.00647 0.000001000.00000 69 A44 0.02534 0.02184 0.000001000.00000 70 A45 0.01912 0.00279 0.000001000.00000 71 A46 0.01535 -0.01591 0.000001000.00000 72 A47 -0.04373 0.00227 0.000001000.00000 73 A48 -0.01436 -0.00766 0.000001000.00000 74 A49 -0.00122 -0.00596 0.000001000.00000 75 D1 -0.24042 0.04613 0.000001000.00000 76 D2 -0.12749 0.04538 0.000001000.00000 77 D3 0.14076 -0.02305 0.000001000.00000 78 D4 0.08377 0.10225 0.000001000.00000 79 D5 0.07731 -0.00320 0.000001000.00000 80 D6 0.01878 -0.02471 0.000001000.00000 81 D7 -0.03821 0.10059 0.000001000.00000 82 D8 -0.04467 -0.00485 0.000001000.00000 83 D9 0.24077 -0.04815 0.000001000.00000 84 D10 0.12825 -0.03947 0.000001000.00000 85 D11 -0.14142 0.03063 0.000001000.00000 86 D12 -0.08481 -0.09559 0.000001000.00000 87 D13 -0.09405 0.01086 0.000001000.00000 88 D14 -0.01889 0.02291 0.000001000.00000 89 D15 0.03772 -0.10331 0.000001000.00000 90 D16 0.02848 0.00315 0.000001000.00000 91 D17 -0.00065 -0.00437 0.000001000.00000 92 D18 0.13116 -0.13576 0.000001000.00000 93 D19 0.06352 -0.06030 0.000001000.00000 94 D20 -0.13057 0.12931 0.000001000.00000 95 D21 0.00123 -0.00208 0.000001000.00000 96 D22 -0.06641 0.07338 0.000001000.00000 97 D23 -0.06526 0.05066 0.000001000.00000 98 D24 0.06655 -0.08074 0.000001000.00000 99 D25 -0.00109 -0.00527 0.000001000.00000 100 D26 -0.14533 0.02439 0.000001000.00000 101 D27 -0.06764 0.01399 0.000001000.00000 102 D28 -0.02103 0.00827 0.000001000.00000 103 D29 -0.08577 0.02060 0.000001000.00000 104 D30 -0.00807 0.01020 0.000001000.00000 105 D31 0.03854 0.00447 0.000001000.00000 106 D32 0.00065 0.02314 0.000001000.00000 107 D33 0.07835 0.01275 0.000001000.00000 108 D34 0.12495 0.00702 0.000001000.00000 109 D35 0.14915 -0.01383 0.000001000.00000 110 D36 0.06980 -0.00445 0.000001000.00000 111 D37 0.02139 0.00016 0.000001000.00000 112 D38 0.08720 -0.01058 0.000001000.00000 113 D39 0.00786 -0.00121 0.000001000.00000 114 D40 -0.04055 0.00341 0.000001000.00000 115 D41 -0.00101 -0.01477 0.000001000.00000 116 D42 -0.08035 -0.00540 0.000001000.00000 117 D43 -0.12876 -0.00078 0.000001000.00000 118 D44 0.06056 -0.02541 0.000001000.00000 119 D45 0.00473 0.02543 0.000001000.00000 120 D46 0.07646 -0.11047 0.000001000.00000 121 D47 0.03307 -0.04027 0.000001000.00000 122 D48 -0.02276 0.01056 0.000001000.00000 123 D49 0.04897 -0.12533 0.000001000.00000 124 D50 0.00079 -0.00560 0.000001000.00000 125 D51 -0.02668 -0.02464 0.000001000.00000 126 D52 0.02772 0.00928 0.000001000.00000 127 D53 0.00025 -0.00975 0.000001000.00000 128 D54 -0.01973 0.01097 0.000001000.00000 129 D55 -0.03601 0.02407 0.000001000.00000 130 D56 -0.04374 0.03165 0.000001000.00000 131 D57 -0.03338 0.08546 0.000001000.00000 132 D58 -0.04966 0.09857 0.000001000.00000 133 D59 -0.05740 0.10614 0.000001000.00000 134 D60 0.02991 -0.04565 0.000001000.00000 135 D61 0.01363 -0.03254 0.000001000.00000 136 D62 0.00590 -0.02497 0.000001000.00000 137 D63 -0.07567 0.02965 0.000001000.00000 138 D64 -0.04803 0.04868 0.000001000.00000 139 D65 -0.00490 -0.02096 0.000001000.00000 140 D66 0.02274 -0.00193 0.000001000.00000 141 D67 -0.07695 0.11122 0.000001000.00000 142 D68 -0.04932 0.13025 0.000001000.00000 143 D69 0.05846 -0.01766 0.000001000.00000 144 D70 0.03455 0.00383 0.000001000.00000 145 D71 0.05082 -0.01034 0.000001000.00000 146 D72 0.05666 -0.09112 0.000001000.00000 147 D73 0.03275 -0.06963 0.000001000.00000 148 D74 0.04902 -0.08380 0.000001000.00000 149 D75 -0.00663 0.03616 0.000001000.00000 150 D76 -0.03054 0.05766 0.000001000.00000 151 D77 -0.01427 0.04349 0.000001000.00000 152 D78 -0.00098 -0.01269 0.000001000.00000 153 D79 -0.01104 -0.03472 0.000001000.00000 154 D80 0.02463 -0.02418 0.000001000.00000 155 D81 0.01027 0.00886 0.000001000.00000 156 D82 0.00021 -0.01317 0.000001000.00000 157 D83 0.03589 -0.00263 0.000001000.00000 158 D84 -0.02548 -0.00091 0.000001000.00000 159 D85 -0.03554 -0.02294 0.000001000.00000 160 D86 0.00014 -0.01240 0.000001000.00000 RFO step: Lambda0=2.097579729D-03 Lambda=-1.21763383D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03173195 RMS(Int)= 0.00139218 Iteration 2 RMS(Cart)= 0.00130318 RMS(Int)= 0.00081429 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00081429 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64601 -0.00778 0.00000 -0.00976 -0.00990 2.63611 R2 2.80225 0.00204 0.00000 -0.00065 -0.00052 2.80173 R3 2.25329 -0.00254 0.00000 -0.00043 -0.00043 2.25286 R4 2.64732 -0.00770 0.00000 -0.00985 -0.01006 2.63726 R5 2.80098 0.00215 0.00000 -0.00012 -0.00012 2.80086 R6 2.25315 -0.00286 0.00000 -0.00043 -0.00043 2.25272 R7 2.61392 -0.02266 0.00000 -0.02155 -0.02253 2.59140 R8 2.01607 -0.00093 0.00000 -0.00272 -0.00272 2.01335 R9 4.34604 0.00560 0.00000 -0.11585 -0.11618 4.22985 R10 2.01603 -0.00085 0.00000 -0.00253 -0.00253 2.01350 R11 4.33539 0.00579 0.00000 -0.11252 -0.11290 4.22249 R12 2.57649 -0.00125 0.00000 0.02032 0.02103 2.59753 R13 2.63125 0.00417 0.00000 -0.01132 -0.00989 2.62136 R14 2.02568 0.00027 0.00000 0.00043 0.00043 2.02611 R15 2.02916 -0.00037 0.00000 0.00008 0.00008 2.02924 R16 2.86391 0.00270 0.00000 0.00778 0.00764 2.87156 R17 2.57402 -0.00101 0.00000 0.02160 0.02229 2.59631 R18 2.02949 -0.00052 0.00000 -0.00019 -0.00019 2.02930 R19 2.86466 0.00201 0.00000 0.00538 0.00533 2.86999 R20 2.02532 0.00028 0.00000 0.00064 0.00064 2.02597 R21 2.04339 0.00026 0.00000 0.00046 0.00046 2.04385 R22 2.05101 0.00014 0.00000 -0.00033 -0.00033 2.05068 R23 2.95601 -0.00585 0.00000 -0.01495 -0.01520 2.94080 R24 2.04347 0.00030 0.00000 0.00049 0.00049 2.04396 R25 2.05087 0.00043 0.00000 0.00002 0.00002 2.05088 A1 1.84153 0.00612 0.00000 0.01189 0.01138 1.85291 A2 2.15474 -0.00724 0.00000 -0.01358 -0.01391 2.14084 A3 2.28455 0.00136 0.00000 0.00495 0.00465 2.28920 A4 1.95569 -0.01008 0.00000 -0.01865 -0.01920 1.93649 A5 1.84022 0.00636 0.00000 0.01298 0.01248 1.85270 A6 2.15456 -0.00734 0.00000 -0.01442 -0.01444 2.14011 A7 2.28713 0.00110 0.00000 0.00308 0.00307 2.29021 A8 1.89469 -0.00146 0.00000 -0.00501 -0.00511 1.88958 A9 2.07320 0.00192 0.00000 0.02495 0.02522 2.09842 A10 1.61697 0.00265 0.00000 0.03691 0.03699 1.65395 A11 2.22674 -0.00051 0.00000 -0.01897 -0.01921 2.20752 A12 1.87657 0.00094 0.00000 -0.00016 -0.00041 1.87616 A13 1.60683 -0.00268 0.00000 -0.02764 -0.02803 1.57879 A14 1.89178 -0.00095 0.00000 -0.00321 -0.00323 1.88856 A15 2.07485 0.00179 0.00000 0.02430 0.02447 2.09932 A16 1.61510 0.00190 0.00000 0.03359 0.03369 1.64879 A17 2.22709 -0.00070 0.00000 -0.02026 -0.02049 2.20660 A18 1.88254 0.00107 0.00000 -0.00024 -0.00055 1.88199 A19 1.60478 -0.00256 0.00000 -0.02440 -0.02475 1.58003 A20 2.10726 -0.00343 0.00000 -0.02490 -0.02549 2.08177 A21 2.08796 0.00224 0.00000 0.01391 0.00973 2.09769 A22 2.08778 0.00108 0.00000 0.00843 0.00443 2.09221 A23 1.64387 0.00238 0.00000 0.04593 0.04621 1.69007 A24 1.75950 -0.00040 0.00000 -0.02271 -0.02312 1.73638 A25 1.59053 -0.00083 0.00000 0.02879 0.02881 1.61935 A26 2.09220 -0.00259 0.00000 -0.01311 -0.01304 2.07916 A27 2.10227 0.00373 0.00000 0.00636 0.00463 2.10690 A28 2.04342 -0.00142 0.00000 -0.00983 -0.00978 2.03365 A29 1.64083 0.00228 0.00000 0.04955 0.04990 1.69073 A30 1.75015 -0.00033 0.00000 -0.01971 -0.02009 1.73006 A31 1.60822 -0.00078 0.00000 0.02685 0.02690 1.63512 A32 2.09483 -0.00226 0.00000 -0.01383 -0.01388 2.08095 A33 2.09782 0.00328 0.00000 0.00396 0.00217 2.10000 A34 2.04351 -0.00134 0.00000 -0.00860 -0.00868 2.03482 A35 2.10204 -0.00283 0.00000 -0.02130 -0.02251 2.07953 A36 2.09072 0.00059 0.00000 0.00699 0.00239 2.09312 A37 2.09040 0.00220 0.00000 0.01345 0.00877 2.09917 A38 1.91545 0.00191 0.00000 0.00976 0.00995 1.92540 A39 1.86271 0.00078 0.00000 0.00869 0.00873 1.87144 A40 1.98156 -0.00152 0.00000 -0.01438 -0.01495 1.96661 A41 1.85975 -0.00039 0.00000 0.00204 0.00189 1.86163 A42 1.92824 -0.00106 0.00000 -0.00161 -0.00130 1.92694 A43 1.91108 0.00040 0.00000 -0.00325 -0.00316 1.90793 A44 1.98431 -0.00112 0.00000 -0.01710 -0.01753 1.96678 A45 1.91943 0.00178 0.00000 0.00919 0.00917 1.92859 A46 1.85631 0.00037 0.00000 0.00958 0.00973 1.86604 A47 1.93154 -0.00151 0.00000 -0.00284 -0.00246 1.92907 A48 1.90632 0.00082 0.00000 0.00020 0.00015 1.90647 A49 1.86031 -0.00022 0.00000 0.00258 0.00245 1.86276 D1 -0.04026 -0.00014 0.00000 -0.05144 -0.05125 -0.09151 D2 -3.11521 -0.00366 0.00000 -0.09765 -0.09688 3.07110 D3 0.03496 -0.00011 0.00000 0.02621 0.02645 0.06141 D4 2.76813 -0.00006 0.00000 0.02194 0.02196 2.79009 D5 -1.88092 -0.00180 0.00000 0.01459 0.01502 -1.86591 D6 3.10299 0.00333 0.00000 0.07626 0.07651 -3.10369 D7 -0.44703 0.00338 0.00000 0.07200 0.07202 -0.37501 D8 1.18710 0.00165 0.00000 0.06465 0.06508 1.25218 D9 0.02990 0.00056 0.00000 0.05549 0.05534 0.08524 D10 3.12262 0.00291 0.00000 0.08727 0.08664 -3.07392 D11 -0.00635 -0.00082 0.00000 -0.03730 -0.03762 -0.04397 D12 -2.74146 -0.00050 0.00000 -0.03368 -0.03377 -2.77522 D13 1.90435 0.00093 0.00000 -0.02457 -0.02507 1.87928 D14 -3.09387 -0.00311 0.00000 -0.07182 -0.07202 3.11730 D15 0.45420 -0.00279 0.00000 -0.06819 -0.06816 0.38604 D16 -1.18317 -0.00136 0.00000 -0.05908 -0.05947 -1.24264 D17 -0.01764 0.00070 0.00000 0.00706 0.00702 -0.01062 D18 -2.70479 -0.00011 0.00000 -0.00230 -0.00217 -2.70696 D19 1.70998 0.00288 0.00000 0.04336 0.04335 1.75333 D20 2.67140 0.00104 0.00000 0.01673 0.01656 2.68796 D21 -0.01576 0.00024 0.00000 0.00738 0.00737 -0.00839 D22 -1.88417 0.00323 0.00000 0.05304 0.05288 -1.83129 D23 -1.74612 -0.00210 0.00000 -0.03230 -0.03232 -1.77843 D24 1.84991 -0.00290 0.00000 -0.04166 -0.04151 1.80841 D25 -0.01850 0.00009 0.00000 0.00400 0.00401 -0.01449 D26 -0.93615 0.00273 0.00000 -0.00430 -0.00408 -0.94023 D27 1.18435 0.00060 0.00000 -0.01016 -0.01037 1.17397 D28 -3.04179 -0.00110 0.00000 -0.01652 -0.01711 -3.05891 D29 0.99081 0.00228 0.00000 0.00342 0.00377 0.99458 D30 3.11131 0.00014 0.00000 -0.00245 -0.00252 3.10878 D31 -1.11483 -0.00155 0.00000 -0.00880 -0.00926 -1.12409 D32 -3.01220 0.00082 0.00000 -0.02978 -0.02926 -3.04146 D33 -0.89170 -0.00132 0.00000 -0.03565 -0.03556 -0.92726 D34 1.16535 -0.00301 0.00000 -0.04200 -0.04230 1.12305 D35 0.95865 -0.00209 0.00000 0.00241 0.00219 0.96084 D36 -1.16193 -0.00027 0.00000 0.00787 0.00804 -1.15389 D37 3.06135 0.00133 0.00000 0.01337 0.01399 3.07534 D38 -0.96555 -0.00194 0.00000 -0.00622 -0.00661 -0.97217 D39 -3.08613 -0.00012 0.00000 -0.00076 -0.00077 -3.08690 D40 1.13716 0.00147 0.00000 0.00474 0.00518 1.14234 D41 3.03608 -0.00035 0.00000 0.02722 0.02673 3.06281 D42 0.91550 0.00148 0.00000 0.03267 0.03257 0.94808 D43 -1.14440 0.00307 0.00000 0.03818 0.03852 -1.10587 D44 -1.14593 0.00137 0.00000 0.01403 0.01275 -1.13319 D45 -2.97867 0.00098 0.00000 0.01552 0.01496 -2.96371 D46 0.49090 0.00223 0.00000 0.07558 0.07512 0.56602 D47 1.97474 -0.00439 0.00000 -0.12826 -0.12901 1.84573 D48 0.14200 -0.00478 0.00000 -0.12677 -0.12679 0.01520 D49 -2.67161 -0.00353 0.00000 -0.06671 -0.06663 -2.73825 D50 -0.03074 0.00060 0.00000 0.01697 0.01673 -0.01401 D51 3.10453 -0.00565 0.00000 -0.13878 -0.13789 2.96663 D52 3.13178 0.00635 0.00000 0.15917 0.15797 -2.99344 D53 -0.01615 0.00010 0.00000 0.00343 0.00335 -0.01280 D54 -0.91533 0.00067 0.00000 -0.00916 -0.00857 -0.92389 D55 -2.92398 -0.00024 0.00000 -0.02110 -0.02067 -2.94466 D56 1.25206 -0.00035 0.00000 -0.01425 -0.01358 1.23848 D57 -2.58258 -0.00188 0.00000 -0.08011 -0.08034 -2.66293 D58 1.69195 -0.00279 0.00000 -0.09205 -0.09245 1.59950 D59 -0.41520 -0.00290 0.00000 -0.08520 -0.08536 -0.50056 D60 0.87812 -0.00042 0.00000 -0.02096 -0.02100 0.85712 D61 -1.13054 -0.00133 0.00000 -0.03290 -0.03310 -1.16364 D62 3.04550 -0.00144 0.00000 -0.02605 -0.02601 3.01949 D63 1.18034 -0.00210 0.00000 -0.03423 -0.03314 1.14720 D64 -1.95492 0.00416 0.00000 0.12151 0.12206 -1.83287 D65 3.00081 -0.00159 0.00000 -0.03000 -0.02964 2.97117 D66 -0.13445 0.00467 0.00000 0.12574 0.12555 -0.00890 D67 -0.47477 -0.00293 0.00000 -0.09516 -0.09483 -0.56960 D68 2.67315 0.00332 0.00000 0.06058 0.06036 2.73351 D69 -1.18605 0.00062 0.00000 0.00558 0.00482 -1.18123 D70 0.99080 -0.00081 0.00000 -0.00372 -0.00434 0.98646 D71 2.99864 0.00001 0.00000 0.00901 0.00854 3.00718 D72 0.48773 0.00313 0.00000 0.07932 0.07933 0.56706 D73 2.66458 0.00170 0.00000 0.07002 0.07017 2.73476 D74 -1.61076 0.00252 0.00000 0.08275 0.08305 -1.52771 D75 -2.97831 0.00162 0.00000 0.01495 0.01476 -2.96355 D76 -0.80146 0.00019 0.00000 0.00565 0.00560 -0.79586 D77 1.20639 0.00101 0.00000 0.01838 0.01848 1.22486 D78 -0.05338 0.00001 0.00000 0.00882 0.00873 -0.04466 D79 -2.22372 -0.00033 0.00000 0.01179 0.01163 -2.21209 D80 2.01664 0.00033 0.00000 0.01018 0.01000 2.02664 D81 2.10705 0.00058 0.00000 0.00979 0.00981 2.11686 D82 -0.06328 0.00025 0.00000 0.01276 0.01271 -0.05057 D83 -2.10610 0.00091 0.00000 0.01115 0.01108 -2.09502 D84 -2.13306 -0.00028 0.00000 0.00938 0.00945 -2.12361 D85 1.97979 -0.00061 0.00000 0.01235 0.01236 1.99215 D86 -0.06303 0.00004 0.00000 0.01074 0.01073 -0.05231 Item Value Threshold Converged? Maximum Force 0.022657 0.000450 NO RMS Force 0.003185 0.000300 NO Maximum Displacement 0.127125 0.001800 NO RMS Displacement 0.031766 0.001200 NO Predicted change in Energy=-6.676194D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588723 1.161182 -0.226808 2 8 0 -2.159280 0.021252 0.339727 3 6 0 -1.611518 -1.137768 -0.211876 4 6 0 -0.529548 -0.690359 -1.120688 5 6 0 -0.509819 0.680805 -1.123099 6 1 0 -0.184264 -1.330228 -1.899447 7 1 0 -0.139515 1.306892 -1.901674 8 8 0 -1.996604 -2.229284 0.073385 9 8 0 -1.953139 2.264156 0.041338 10 6 0 0.723958 -0.716970 1.340979 11 6 0 1.130486 -1.384911 0.210499 12 6 0 1.144368 1.343617 0.224894 13 6 0 0.722836 0.670186 1.345795 14 1 0 0.272485 -1.254209 2.151596 15 1 0 0.976671 -2.445731 0.146442 16 1 0 0.997594 2.405715 0.165063 17 1 0 0.260411 1.201873 2.153793 18 6 0 2.201045 -0.798679 -0.694656 19 1 0 2.068778 -1.149895 -1.709011 20 1 0 3.156447 -1.184307 -0.353920 21 6 0 2.231365 0.756815 -0.658655 22 1 0 2.164885 1.160737 -1.659816 23 1 0 3.181707 1.086526 -0.251259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394970 0.000000 3 C 2.299112 1.395578 0.000000 4 C 2.312807 2.301137 1.482151 0.000000 5 C 1.482611 2.301216 2.313283 1.371308 0.000000 6 H 3.313208 3.277359 2.218555 1.065419 2.180127 7 H 2.219597 3.279665 3.316410 2.179696 1.065499 8 O 3.428082 2.272073 1.192087 2.438514 3.480046 9 O 1.192163 2.272037 3.428398 3.479379 2.438460 10 C 3.366587 3.140150 2.835997 2.762570 3.089929 11 C 3.750723 3.580022 2.785331 2.238342 2.955718 12 C 2.776167 3.560327 3.734025 2.957980 2.234444 13 C 2.838567 3.120878 3.338300 3.082708 2.759527 14 H 3.867172 3.289856 3.024736 3.415996 3.883286 15 H 4.441890 3.994690 2.921965 2.637356 3.687359 16 H 2.896802 3.960054 4.416539 3.683883 2.628112 17 H 3.014667 3.246476 3.817647 3.863523 3.406287 18 C 4.292118 4.555729 3.857939 2.765750 3.117887 19 H 4.573327 4.842045 3.973178 2.703442 3.216197 20 H 5.294725 5.494676 4.770307 3.797167 4.184708 21 C 3.865628 4.562410 4.307761 3.151258 2.781290 22 H 4.017846 4.898470 4.651976 3.313184 2.769917 23 H 4.771077 5.478159 5.284320 4.205549 3.814719 6 7 8 9 10 6 H 0.000000 7 H 2.637500 0.000000 8 O 2.825764 4.455803 0.000000 9 O 4.451422 2.825046 4.493765 0.000000 10 C 3.420718 3.918724 3.360855 4.212248 0.000000 11 C 2.486651 3.649655 3.241984 4.780487 1.374552 12 C 3.664360 2.484350 4.759651 3.236609 2.380842 13 C 3.918684 3.419810 4.173884 3.376862 1.387165 14 H 4.077419 4.812274 3.227770 4.667493 1.072172 15 H 2.603417 4.418464 2.982037 5.547781 2.116458 16 H 4.429024 2.602274 5.518771 2.956717 3.347957 17 H 4.799794 4.076492 4.603809 3.238939 2.134830 18 C 2.724659 3.371727 4.500752 5.213434 2.516400 19 H 2.268256 3.309000 4.568298 5.558353 3.361310 20 H 3.683788 4.411913 5.275272 6.177054 3.001347 21 C 3.424993 2.732902 5.227656 4.502459 2.905659 22 H 3.432321 2.321662 5.640409 4.590162 3.821888 23 H 4.459482 3.715232 6.157507 5.276275 3.439237 11 12 13 14 15 11 C 0.000000 12 C 2.728601 0.000000 13 C 2.382960 1.373906 0.000000 14 H 2.126289 3.349785 2.134345 0.000000 15 H 1.073826 3.793868 3.348405 2.436441 0.000000 16 H 3.793226 1.073859 2.116998 4.226954 4.851526 17 H 3.350354 2.126528 1.072095 2.456113 4.224630 18 C 1.519562 2.559604 2.916523 3.468140 2.217953 19 H 2.149452 3.288180 3.802118 4.259324 2.512886 20 H 2.112659 3.282360 3.500091 3.820959 2.567679 21 C 2.560147 1.518736 2.510176 3.972271 3.532526 22 H 3.323911 2.151054 3.369547 4.892852 4.204882 23 H 3.244800 2.107978 2.961414 4.440307 4.182964 16 17 18 19 20 16 H 0.000000 17 H 2.438795 0.000000 18 C 3.529242 3.985213 0.000000 19 H 4.159562 4.870551 1.081557 0.000000 20 H 4.221166 4.513258 1.085174 1.737952 0.000000 21 C 2.218011 3.463033 1.556207 2.182940 2.171772 22 H 2.498545 4.262902 2.184526 2.313153 2.861431 23 H 2.585331 3.785704 2.170782 2.892271 2.273292 21 22 23 21 C 0.000000 22 H 1.081617 0.000000 23 H 1.085279 1.738812 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460101 -1.149074 -0.229143 2 8 0 2.039816 0.000676 0.307462 3 6 0 1.455031 1.150030 -0.226064 4 6 0 0.341426 0.684717 -1.086378 5 6 0 0.338595 -0.686579 -1.081467 6 1 0 -0.044197 1.316238 -1.852925 7 1 0 -0.056339 -1.321206 -1.840785 8 8 0 1.838225 2.247636 0.037558 9 8 0 1.849102 -2.246108 0.028636 10 6 0 -0.807690 0.708989 1.425739 11 6 0 -1.269636 1.365987 0.310233 12 6 0 -1.249109 -1.362394 0.338114 13 6 0 -0.789187 -0.678006 1.437069 14 1 0 -0.329217 1.255933 2.214073 15 1 0 -1.131800 2.428250 0.234736 16 1 0 -1.091839 -2.422926 0.277183 17 1 0 -0.286646 -1.199775 2.227384 18 6 0 -2.369968 0.762023 -0.546250 19 1 0 -2.284833 1.109493 -1.566927 20 1 0 -3.314899 1.137774 -0.167412 21 6 0 -2.379482 -0.793516 -0.501643 22 1 0 -2.350164 -1.201848 -1.502793 23 1 0 -3.307696 -1.132627 -0.053032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2331814 0.8972190 0.6726552 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3063189839 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000652 -0.000014 0.001906 Ang= -0.23 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609168488 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0020 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 0.001200526 -0.000703380 0.000483117 2 8 0.001917834 -0.000096142 0.001462559 3 6 0.000152772 0.000985468 -0.000215669 4 6 -0.001246940 -0.000516608 0.000071473 5 6 -0.001594222 0.000199848 -0.000580757 6 1 0.001317313 -0.000660477 0.001199787 7 1 0.000952949 0.000569893 0.000882847 8 8 -0.001289128 0.001217331 -0.000935494 9 8 -0.001377093 -0.001175713 -0.000963817 10 6 0.007725576 -0.007220071 0.001632284 11 6 -0.004590274 0.003767929 -0.001219362 12 6 -0.004801290 -0.002811979 -0.001218039 13 6 0.007929123 0.006916348 0.001693374 14 1 -0.003425660 -0.000022759 -0.002112466 15 1 0.000016563 -0.000073210 0.000090588 16 1 -0.000046473 0.000034534 0.000254486 17 1 -0.002969548 -0.000026005 -0.001825290 18 6 -0.000419025 -0.001149246 -0.000585563 19 1 0.000774244 -0.001118920 0.000268251 20 1 -0.000092420 0.000557640 0.000745414 21 6 -0.000322562 0.000921651 0.000141893 22 1 0.000301404 0.000747792 0.000242933 23 1 -0.000113671 -0.000343924 0.000487451 ------------------------------------------------------------------- Cartesian Forces: Max 0.007929123 RMS 0.002284170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004533817 RMS 0.000792792 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 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07776 0.00153 0.00401 0.00502 0.00933 Eigenvalues --- 0.00978 0.01106 0.01354 0.01780 0.02306 Eigenvalues --- 0.02645 0.02796 0.03236 0.03364 0.03401 Eigenvalues --- 0.04613 0.04859 0.05003 0.05367 0.06371 Eigenvalues --- 0.06996 0.07361 0.07502 0.07785 0.08310 Eigenvalues --- 0.08382 0.09083 0.09425 0.10713 0.11010 Eigenvalues --- 0.11037 0.12766 0.12951 0.14404 0.15722 Eigenvalues --- 0.15911 0.20021 0.20150 0.23255 0.23713 Eigenvalues --- 0.24610 0.24993 0.25502 0.26833 0.28316 Eigenvalues --- 0.29379 0.30177 0.30987 0.35501 0.35509 Eigenvalues --- 0.35771 0.35777 0.35801 0.35804 0.36024 Eigenvalues --- 0.36036 0.36985 0.37107 0.37370 0.58572 Eigenvalues --- 0.59837 1.10349 1.116151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R13 R7 R12 1 0.52822 0.52789 0.27925 -0.18014 -0.16484 R17 D18 D68 D20 D49 1 -0.16439 -0.13664 0.13073 0.12769 -0.12513 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06994 -0.00797 0.00157 -0.07776 2 R2 -0.00109 0.00537 -0.00022 0.00153 3 R3 -0.00017 -0.01033 0.00016 0.00401 4 R4 0.07030 -0.00676 -0.00030 0.00502 5 R5 -0.00028 0.00499 -0.00097 0.00933 6 R6 -0.00016 -0.01048 0.00087 0.00978 7 R7 -0.00070 -0.18014 -0.00029 0.01106 8 R8 0.00097 -0.00201 0.00638 0.01354 9 R9 -0.41556 0.52789 -0.00226 0.01780 10 R10 0.00096 -0.00198 0.00008 0.02306 11 R11 -0.39733 0.52822 0.00021 0.02645 12 R12 0.00744 -0.16484 -0.00094 0.02796 13 R13 -0.25410 0.27925 0.00077 0.03236 14 R14 -0.00007 0.00212 -0.00139 0.03364 15 R15 0.00035 0.00038 -0.00033 0.03401 16 R16 -0.01940 -0.00700 -0.00120 0.04613 17 R17 0.00776 -0.16439 0.00006 0.04859 18 R18 0.00035 0.00013 0.00037 0.05003 19 R19 -0.01970 -0.00675 -0.00024 0.05367 20 R20 -0.00007 0.00182 0.00076 0.06371 21 R21 0.00015 0.00046 -0.00009 0.06996 22 R22 -0.00021 0.00024 0.00006 0.07361 23 R23 -0.07309 0.02357 0.00029 0.07502 24 R24 0.00014 0.00038 0.00013 0.07785 25 R25 -0.00022 0.00041 0.00002 0.08310 26 A1 -0.07358 0.01118 0.00037 0.08382 27 A2 0.06321 -0.02680 -0.00018 0.09083 28 A3 0.00800 0.01574 -0.00021 0.09425 29 A4 0.05081 -0.05132 0.00107 0.10713 30 A5 -0.07243 0.01147 0.00043 0.11010 31 A6 0.06282 -0.02768 -0.00004 0.11037 32 A7 0.00763 0.01648 -0.00008 0.12766 33 A8 0.03554 0.01619 0.00000 0.12951 34 A9 -0.14331 0.01255 0.00043 0.14404 35 A10 0.04058 -0.05299 0.00004 0.15722 36 A11 0.06528 0.02647 -0.00087 0.15911 37 A12 0.02559 -0.00212 0.00036 0.20021 38 A13 0.01180 -0.06818 -0.00035 0.20150 39 A14 0.03685 0.01687 0.00017 0.23255 40 A15 -0.14597 0.01012 0.00300 0.23713 41 A16 0.03376 -0.05304 0.00000 0.24610 42 A17 0.06606 0.02740 0.00002 0.24993 43 A18 0.04212 -0.00140 -0.00028 0.25502 44 A19 0.00188 -0.06673 0.00230 0.26833 45 A20 0.05980 0.00249 0.00000 0.28316 46 A21 -0.00984 -0.00210 0.00014 0.29379 47 A22 -0.05254 -0.00234 -0.00175 0.30177 48 A23 0.01666 -0.03845 -0.00413 0.30987 49 A24 0.03234 -0.02439 0.00017 0.35501 50 A25 0.02928 -0.05808 0.00001 0.35509 51 A26 0.06107 0.00497 0.00012 0.35771 52 A27 -0.12769 0.03145 0.00007 0.35777 53 A28 0.03497 0.00956 0.00004 0.35801 54 A29 0.00958 -0.03914 -0.00002 0.35804 55 A30 0.04847 -0.02385 0.00002 0.36024 56 A31 0.02162 -0.05337 -0.00010 0.36036 57 A32 0.06127 0.00524 0.00074 0.36985 58 A33 -0.12916 0.02992 -0.00003 0.37107 59 A34 0.03526 0.01033 -0.00132 0.37370 60 A35 0.06017 0.00097 -0.00010 0.58572 61 A36 -0.05252 -0.00205 -0.00174 0.59837 62 A37 -0.01030 -0.00184 -0.00004 1.10349 63 A38 0.01934 0.00498 -0.00134 1.11615 64 A39 0.01444 -0.01306 0.000001000.00000 65 A40 0.02149 0.01904 0.000001000.00000 66 A41 -0.00112 -0.00558 0.000001000.00000 67 A42 -0.04184 0.00054 0.000001000.00000 68 A43 -0.01213 -0.00786 0.000001000.00000 69 A44 0.02134 0.02147 0.000001000.00000 70 A45 0.01804 0.00401 0.000001000.00000 71 A46 0.01601 -0.01413 0.000001000.00000 72 A47 -0.04119 0.00059 0.000001000.00000 73 A48 -0.01262 -0.00876 0.000001000.00000 74 A49 -0.00117 -0.00536 0.000001000.00000 75 D1 -0.22541 0.04418 0.000001000.00000 76 D2 -0.12021 0.03867 0.000001000.00000 77 D3 0.13262 -0.01975 0.000001000.00000 78 D4 0.06118 0.10621 0.000001000.00000 79 D5 0.06703 -0.00156 0.000001000.00000 80 D6 0.01577 -0.01432 0.000001000.00000 81 D7 -0.05567 0.11164 0.000001000.00000 82 D8 -0.04982 0.00388 0.000001000.00000 83 D9 0.22580 -0.04753 0.000001000.00000 84 D10 0.12081 -0.03286 0.000001000.00000 85 D11 -0.13331 0.03033 0.000001000.00000 86 D12 -0.06204 -0.09783 0.000001000.00000 87 D13 -0.08284 0.01120 0.000001000.00000 88 D14 -0.01640 0.01453 0.000001000.00000 89 D15 0.05486 -0.11363 0.000001000.00000 90 D16 0.03406 -0.00460 0.000001000.00000 91 D17 -0.00018 -0.00627 0.000001000.00000 92 D18 0.14158 -0.13664 0.000001000.00000 93 D19 0.06896 -0.05980 0.000001000.00000 94 D20 -0.14044 0.12769 0.000001000.00000 95 D21 0.00133 -0.00269 0.000001000.00000 96 D22 -0.07130 0.07416 0.000001000.00000 97 D23 -0.06970 0.04776 0.000001000.00000 98 D24 0.07207 -0.08261 0.000001000.00000 99 D25 -0.00056 -0.00577 0.000001000.00000 100 D26 -0.14243 0.02472 0.000001000.00000 101 D27 -0.06653 0.01373 0.000001000.00000 102 D28 -0.01990 0.00766 0.000001000.00000 103 D29 -0.08409 0.02203 0.000001000.00000 104 D30 -0.00820 0.01104 0.000001000.00000 105 D31 0.03844 0.00497 0.000001000.00000 106 D32 -0.00194 0.02209 0.000001000.00000 107 D33 0.07396 0.01110 0.000001000.00000 108 D34 0.12059 0.00503 0.000001000.00000 109 D35 0.14590 -0.01323 0.000001000.00000 110 D36 0.06812 -0.00281 0.000001000.00000 111 D37 0.01972 0.00184 0.000001000.00000 112 D38 0.08520 -0.01119 0.000001000.00000 113 D39 0.00742 -0.00076 0.000001000.00000 114 D40 -0.04099 0.00388 0.000001000.00000 115 D41 0.00135 -0.01249 0.000001000.00000 116 D42 -0.07643 -0.00206 0.000001000.00000 117 D43 -0.12483 0.00259 0.000001000.00000 118 D44 0.06554 -0.02525 0.000001000.00000 119 D45 0.00074 0.02549 0.000001000.00000 120 D46 0.08509 -0.11119 0.000001000.00000 121 D47 0.04263 -0.03919 0.000001000.00000 122 D48 -0.02217 0.01155 0.000001000.00000 123 D49 0.06219 -0.12513 0.000001000.00000 124 D50 0.00149 -0.00517 0.000001000.00000 125 D51 -0.01799 -0.02585 0.000001000.00000 126 D52 0.02033 0.00871 0.000001000.00000 127 D53 0.00084 -0.01198 0.000001000.00000 128 D54 -0.02305 0.01458 0.000001000.00000 129 D55 -0.03994 0.02593 0.000001000.00000 130 D56 -0.04747 0.03287 0.000001000.00000 131 D57 -0.04129 0.09044 0.000001000.00000 132 D58 -0.05818 0.10179 0.000001000.00000 133 D59 -0.06572 0.10873 0.000001000.00000 134 D60 0.03415 -0.04169 0.000001000.00000 135 D61 0.01726 -0.03034 0.000001000.00000 136 D62 0.00972 -0.02339 0.000001000.00000 137 D63 -0.08066 0.02954 0.000001000.00000 138 D64 -0.05715 0.05031 0.000001000.00000 139 D65 -0.00126 -0.02097 0.000001000.00000 140 D66 0.02224 -0.00019 0.000001000.00000 141 D67 -0.08509 0.10996 0.000001000.00000 142 D68 -0.06159 0.13073 0.000001000.00000 143 D69 0.06059 -0.01409 0.000001000.00000 144 D70 0.03603 0.00553 0.000001000.00000 145 D71 0.05299 -0.00669 0.000001000.00000 146 D72 0.06290 -0.08714 0.000001000.00000 147 D73 0.03834 -0.06752 0.000001000.00000 148 D74 0.05530 -0.07974 0.000001000.00000 149 D75 -0.01174 0.03916 0.000001000.00000 150 D76 -0.03630 0.05879 0.000001000.00000 151 D77 -0.01934 0.04657 0.000001000.00000 152 D78 0.00007 -0.01551 0.000001000.00000 153 D79 -0.00799 -0.03703 0.000001000.00000 154 D80 0.02506 -0.02560 0.000001000.00000 155 D81 0.00949 0.00526 0.000001000.00000 156 D82 0.00143 -0.01625 0.000001000.00000 157 D83 0.03447 -0.00482 0.000001000.00000 158 D84 -0.02352 -0.00589 0.000001000.00000 159 D85 -0.03158 -0.02741 0.000001000.00000 160 D86 0.00147 -0.01598 0.000001000.00000 RFO step: Lambda0=3.171883818D-05 Lambda=-3.14949954D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02492553 RMS(Int)= 0.00106236 Iteration 2 RMS(Cart)= 0.00089614 RMS(Int)= 0.00058675 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00058675 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63611 -0.00139 0.00000 -0.00730 -0.00730 2.62881 R2 2.80173 -0.00052 0.00000 -0.00594 -0.00593 2.79580 R3 2.25286 -0.00088 0.00000 -0.00161 -0.00161 2.25125 R4 2.63726 -0.00146 0.00000 -0.00763 -0.00764 2.62962 R5 2.80086 -0.00029 0.00000 -0.00509 -0.00510 2.79576 R6 2.25272 -0.00092 0.00000 -0.00147 -0.00147 2.25125 R7 2.59140 0.00005 0.00000 0.01563 0.01523 2.60663 R8 2.01335 -0.00005 0.00000 -0.00081 -0.00081 2.01254 R9 4.22985 -0.00063 0.00000 -0.05429 -0.05439 4.17547 R10 2.01350 0.00002 0.00000 -0.00048 -0.00048 2.01302 R11 4.22249 -0.00054 0.00000 -0.05158 -0.05173 4.17076 R12 2.59753 -0.00293 0.00000 -0.01224 -0.01181 2.58572 R13 2.62136 0.00453 0.00000 0.04330 0.04395 2.66531 R14 2.02611 -0.00014 0.00000 -0.00038 -0.00038 2.02574 R15 2.02924 0.00006 0.00000 0.00076 0.00076 2.03000 R16 2.87156 -0.00044 0.00000 -0.00698 -0.00701 2.86455 R17 2.59631 -0.00283 0.00000 -0.01119 -0.01099 2.58532 R18 2.02930 0.00003 0.00000 0.00065 0.00065 2.02995 R19 2.86999 -0.00039 0.00000 -0.00559 -0.00576 2.86424 R20 2.02597 -0.00011 0.00000 -0.00010 -0.00010 2.02586 R21 2.04385 0.00002 0.00000 0.00020 0.00020 2.04405 R22 2.05068 -0.00005 0.00000 -0.00057 -0.00057 2.05012 R23 2.94080 0.00132 0.00000 0.01835 0.01810 2.95891 R24 2.04396 0.00004 0.00000 0.00023 0.00023 2.04419 R25 2.05088 -0.00002 0.00000 -0.00073 -0.00073 2.05015 A1 1.85291 0.00054 0.00000 0.00345 0.00304 1.85595 A2 2.14084 -0.00118 0.00000 -0.00964 -0.00953 2.13130 A3 2.28920 0.00065 0.00000 0.00576 0.00586 2.29506 A4 1.93649 -0.00024 0.00000 -0.00196 -0.00252 1.93397 A5 1.85270 0.00058 0.00000 0.00356 0.00316 1.85585 A6 2.14011 -0.00119 0.00000 -0.00939 -0.00923 2.13088 A7 2.29021 0.00061 0.00000 0.00561 0.00578 2.29598 A8 1.88958 -0.00058 0.00000 -0.00533 -0.00541 1.88418 A9 2.09842 0.00016 0.00000 0.00467 0.00461 2.10303 A10 1.65395 0.00077 0.00000 0.00655 0.00668 1.66064 A11 2.20752 0.00043 0.00000 0.01261 0.01236 2.21989 A12 1.87616 0.00008 0.00000 0.00125 0.00108 1.87724 A13 1.57879 -0.00073 0.00000 -0.03129 -0.03112 1.54767 A14 1.88856 -0.00037 0.00000 -0.00498 -0.00507 1.88349 A15 2.09932 0.00008 0.00000 0.00351 0.00337 2.10270 A16 1.64879 0.00035 0.00000 0.00038 0.00055 1.64934 A17 2.20660 0.00038 0.00000 0.01370 0.01352 2.22012 A18 1.88199 0.00010 0.00000 0.00071 0.00050 1.88248 A19 1.58003 -0.00058 0.00000 -0.02624 -0.02610 1.55393 A20 2.08177 -0.00021 0.00000 -0.00906 -0.01006 2.07171 A21 2.09769 -0.00060 0.00000 -0.01076 -0.01456 2.08313 A22 2.09221 0.00050 0.00000 -0.00024 -0.00428 2.08793 A23 1.69007 0.00071 0.00000 0.02571 0.02618 1.71625 A24 1.73638 -0.00025 0.00000 -0.02052 -0.02070 1.71568 A25 1.61935 0.00025 0.00000 0.02209 0.02222 1.64157 A26 2.07916 -0.00037 0.00000 -0.00126 -0.00143 2.07772 A27 2.10690 -0.00005 0.00000 -0.01214 -0.01251 2.09439 A28 2.03365 0.00014 0.00000 0.00273 0.00274 2.03639 A29 1.69073 0.00081 0.00000 0.02578 0.02614 1.71688 A30 1.73006 -0.00020 0.00000 -0.01639 -0.01658 1.71347 A31 1.63512 0.00007 0.00000 0.01951 0.01972 1.65484 A32 2.08095 -0.00026 0.00000 -0.00201 -0.00215 2.07880 A33 2.10000 -0.00029 0.00000 -0.01419 -0.01459 2.08540 A34 2.03482 0.00028 0.00000 0.00466 0.00464 2.03947 A35 2.07953 -0.00035 0.00000 -0.00868 -0.00904 2.07050 A36 2.09312 0.00044 0.00000 0.00058 -0.00240 2.09072 A37 2.09917 -0.00040 0.00000 -0.00855 -0.01140 2.08776 A38 1.92540 0.00000 0.00000 -0.00046 -0.00039 1.92501 A39 1.87144 -0.00008 0.00000 -0.00711 -0.00711 1.86433 A40 1.96661 -0.00033 0.00000 -0.00505 -0.00531 1.96130 A41 1.86163 -0.00012 0.00000 -0.00235 -0.00239 1.85925 A42 1.92694 0.00035 0.00000 0.01801 0.01817 1.94511 A43 1.90793 0.00019 0.00000 -0.00378 -0.00386 1.90407 A44 1.96678 0.00012 0.00000 -0.00324 -0.00363 1.96315 A45 1.92859 -0.00012 0.00000 -0.00012 -0.00006 1.92853 A46 1.86604 -0.00027 0.00000 -0.00738 -0.00729 1.85874 A47 1.92907 0.00006 0.00000 0.01600 0.01621 1.94529 A48 1.90647 0.00018 0.00000 -0.00428 -0.00434 1.90214 A49 1.86276 0.00002 0.00000 -0.00187 -0.00192 1.86084 D1 -0.09151 -0.00063 0.00000 -0.05212 -0.05206 -0.14357 D2 3.07110 -0.00101 0.00000 -0.03269 -0.03283 3.03827 D3 0.06141 0.00020 0.00000 0.03108 0.03101 0.09242 D4 2.79009 0.00049 0.00000 0.06112 0.06101 2.85111 D5 -1.86591 0.00003 0.00000 0.03120 0.03131 -1.83459 D6 -3.10369 0.00060 0.00000 0.00909 0.00900 -3.09469 D7 -0.37501 0.00089 0.00000 0.03913 0.03900 -0.33601 D8 1.25218 0.00043 0.00000 0.00921 0.00930 1.26148 D9 0.08524 0.00078 0.00000 0.05197 0.05191 0.13715 D10 -3.07392 0.00086 0.00000 0.04024 0.04031 -3.03361 D11 -0.04397 -0.00064 0.00000 -0.03085 -0.03079 -0.07475 D12 -2.77522 -0.00075 0.00000 -0.06012 -0.06001 -2.83524 D13 1.87928 -0.00038 0.00000 -0.02812 -0.02823 1.85105 D14 3.11730 -0.00070 0.00000 -0.01750 -0.01744 3.09986 D15 0.38604 -0.00081 0.00000 -0.04677 -0.04666 0.33938 D16 -1.24264 -0.00044 0.00000 -0.01478 -0.01488 -1.25752 D17 -0.01062 0.00027 0.00000 -0.00010 -0.00010 -0.01072 D18 -2.70696 0.00007 0.00000 -0.02897 -0.02916 -2.73612 D19 1.75333 0.00056 0.00000 -0.00135 -0.00128 1.75205 D20 2.68796 0.00029 0.00000 0.02869 0.02887 2.71682 D21 -0.00839 0.00009 0.00000 -0.00019 -0.00019 -0.00858 D22 -1.83129 0.00058 0.00000 0.02744 0.02769 -1.80360 D23 -1.77843 -0.00040 0.00000 -0.00589 -0.00593 -1.78436 D24 1.80841 -0.00061 0.00000 -0.03476 -0.03499 1.77342 D25 -0.01449 -0.00012 0.00000 -0.00713 -0.00710 -0.02159 D26 -0.94023 0.00034 0.00000 0.00669 0.00720 -0.93303 D27 1.17397 0.00009 0.00000 0.00732 0.00742 1.18139 D28 -3.05891 0.00025 0.00000 0.01192 0.01176 -3.04715 D29 0.99458 0.00003 0.00000 0.00368 0.00412 0.99871 D30 3.10878 -0.00022 0.00000 0.00430 0.00434 3.11313 D31 -1.12409 -0.00006 0.00000 0.00891 0.00868 -1.11542 D32 -3.04146 0.00021 0.00000 0.00479 0.00528 -3.03618 D33 -0.92726 -0.00004 0.00000 0.00541 0.00550 -0.92176 D34 1.12305 0.00013 0.00000 0.01002 0.00983 1.13288 D35 0.96084 -0.00007 0.00000 0.00360 0.00317 0.96401 D36 -1.15389 0.00004 0.00000 0.00288 0.00276 -1.15113 D37 3.07534 -0.00023 0.00000 -0.00353 -0.00344 3.07191 D38 -0.97217 0.00017 0.00000 0.00864 0.00829 -0.96388 D39 -3.08690 0.00028 0.00000 0.00792 0.00788 -3.07901 D40 1.14234 0.00001 0.00000 0.00152 0.00169 1.14402 D41 3.06281 -0.00003 0.00000 0.00462 0.00426 3.06707 D42 0.94808 0.00008 0.00000 0.00390 0.00386 0.95193 D43 -1.10587 -0.00019 0.00000 -0.00250 -0.00234 -1.10822 D44 -1.13319 0.00037 0.00000 0.01713 0.01679 -1.11639 D45 -2.96371 0.00033 0.00000 0.02597 0.02564 -2.93807 D46 0.56602 0.00110 0.00000 0.05659 0.05626 0.62229 D47 1.84573 -0.00173 0.00000 -0.12348 -0.12307 1.72266 D48 0.01520 -0.00178 0.00000 -0.11464 -0.11422 -0.09902 D49 -2.73825 -0.00101 0.00000 -0.08402 -0.08360 -2.82185 D50 -0.01401 0.00016 0.00000 -0.00521 -0.00514 -0.01915 D51 2.96663 -0.00207 0.00000 -0.12305 -0.12310 2.84354 D52 -2.99344 0.00236 0.00000 0.13594 0.13609 -2.85735 D53 -0.01280 0.00014 0.00000 0.01810 0.01813 0.00534 D54 -0.92389 -0.00038 0.00000 -0.02807 -0.02792 -0.95182 D55 -2.94466 -0.00020 0.00000 -0.02105 -0.02093 -2.96559 D56 1.23848 -0.00017 0.00000 -0.00858 -0.00836 1.23011 D57 -2.66293 -0.00137 0.00000 -0.06989 -0.06994 -2.73287 D58 1.59950 -0.00118 0.00000 -0.06287 -0.06295 1.53655 D59 -0.50056 -0.00116 0.00000 -0.05040 -0.05038 -0.55094 D60 0.85712 -0.00051 0.00000 -0.03929 -0.03923 0.81789 D61 -1.16364 -0.00032 0.00000 -0.03227 -0.03224 -1.19588 D62 3.01949 -0.00030 0.00000 -0.01980 -0.01967 2.99982 D63 1.14720 -0.00065 0.00000 -0.01303 -0.01278 1.13442 D64 -1.83287 0.00150 0.00000 0.10437 0.10412 -1.72874 D65 2.97117 -0.00047 0.00000 -0.01717 -0.01698 2.95419 D66 -0.00890 0.00169 0.00000 0.10023 0.09993 0.09103 D67 -0.56960 -0.00117 0.00000 -0.04874 -0.04843 -0.61803 D68 2.73351 0.00099 0.00000 0.06866 0.06847 2.80198 D69 -1.18123 0.00015 0.00000 0.01146 0.01129 -1.16994 D70 0.98646 0.00022 0.00000 0.02996 0.02985 1.01631 D71 3.00718 0.00003 0.00000 0.02354 0.02348 3.03066 D72 0.56706 0.00109 0.00000 0.05105 0.05094 0.61800 D73 2.73476 0.00116 0.00000 0.06954 0.06950 2.80425 D74 -1.52771 0.00097 0.00000 0.06312 0.06313 -1.46458 D75 -2.96355 0.00029 0.00000 0.01895 0.01880 -2.94474 D76 -0.79586 0.00036 0.00000 0.03744 0.03736 -0.75850 D77 1.22486 0.00017 0.00000 0.03102 0.03099 1.25585 D78 -0.04466 0.00004 0.00000 -0.00260 -0.00264 -0.04730 D79 -2.21209 0.00006 0.00000 -0.01222 -0.01229 -2.22437 D80 2.02664 -0.00010 0.00000 -0.01672 -0.01682 2.00982 D81 2.11686 0.00005 0.00000 0.00668 0.00671 2.12357 D82 -0.05057 0.00008 0.00000 -0.00294 -0.00294 -0.05351 D83 -2.09502 -0.00009 0.00000 -0.00745 -0.00748 -2.10250 D84 -2.12361 0.00022 0.00000 0.01207 0.01213 -2.11148 D85 1.99215 0.00024 0.00000 0.00246 0.00248 1.99463 D86 -0.05231 0.00008 0.00000 -0.00205 -0.00206 -0.05437 Item Value Threshold Converged? Maximum Force 0.004534 0.000450 NO RMS Force 0.000793 0.000300 NO Maximum Displacement 0.103167 0.001800 NO RMS Displacement 0.024964 0.001200 NO Predicted change in Energy=-1.823781D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.581959 1.158648 -0.215948 2 8 0 -2.119701 0.025679 0.386043 3 6 0 -1.606986 -1.131701 -0.191855 4 6 0 -0.530188 -0.697145 -1.108611 5 6 0 -0.509097 0.682040 -1.116310 6 1 0 -0.171334 -1.350710 -1.869060 7 1 0 -0.123989 1.316068 -1.880800 8 8 0 -2.010478 -2.215046 0.095856 9 8 0 -1.957911 2.256931 0.051735 10 6 0 0.757588 -0.730779 1.335018 11 6 0 1.122572 -1.381834 0.188213 12 6 0 1.131326 1.341250 0.204904 13 6 0 0.750707 0.679618 1.340266 14 1 0 0.226692 -1.266183 2.097002 15 1 0 0.951495 -2.439613 0.112021 16 1 0 0.965843 2.400457 0.137044 17 1 0 0.219523 1.206790 2.107862 18 6 0 2.204193 -0.801569 -0.701281 19 1 0 2.095759 -1.169616 -1.712607 20 1 0 3.150960 -1.183127 -0.333861 21 6 0 2.232557 0.763456 -0.661561 22 1 0 2.192160 1.185340 -1.656821 23 1 0 3.170892 1.088458 -0.224648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.391108 0.000000 3 C 2.290612 1.391535 0.000000 4 C 2.312366 2.298481 1.479451 0.000000 5 C 1.479472 2.298243 2.312927 1.379368 0.000000 6 H 3.319566 3.282692 2.218576 1.064991 2.193807 7 H 2.218601 3.284288 3.323159 2.194152 1.065244 8 O 3.415064 2.262075 1.191310 2.438446 3.480890 9 O 1.191310 2.261952 3.415452 3.480139 2.437965 10 C 3.383624 3.122751 2.843112 2.762394 3.099929 11 C 3.732543 3.540136 2.767219 2.209562 2.936614 12 C 2.751795 3.511797 3.710964 2.939558 2.207069 13 C 2.844749 3.094741 3.344695 3.087582 2.760775 14 H 3.807987 3.178341 2.935869 3.342548 3.829143 15 H 4.412871 3.947784 2.889429 2.592589 3.658803 16 H 2.856219 3.901558 4.382209 3.658538 2.588301 17 H 2.940705 3.135547 3.754114 3.812182 3.346870 18 C 4.291030 4.534608 3.859221 2.766524 3.120142 19 H 4.602870 4.858309 4.003054 2.735623 3.251073 20 H 5.281887 5.455212 4.760342 3.793054 4.181757 21 C 3.860735 4.536952 4.307474 3.156892 2.780304 22 H 4.039901 4.910219 4.684903 3.354916 2.800402 23 H 4.753377 5.430729 5.268615 4.203304 3.808223 6 7 8 9 10 6 H 0.000000 7 H 2.667224 0.000000 8 O 2.826733 4.464838 0.000000 9 O 4.460537 2.825453 4.472504 0.000000 10 C 3.393130 3.912576 3.376501 4.236409 0.000000 11 C 2.430542 3.621244 3.243265 4.769551 1.368302 12 C 3.639354 2.434463 4.746585 3.225728 2.389591 13 C 3.907962 3.397856 4.189484 3.388929 1.410424 14 H 3.986881 4.755409 3.147992 4.622547 1.071973 15 H 2.524111 4.385560 2.970518 5.525016 2.110317 16 H 4.403281 2.536795 5.492090 2.928517 3.359040 17 H 4.744416 4.004918 4.553024 3.173590 2.154292 18 C 2.703404 3.360964 4.516281 5.219633 2.498839 19 H 2.279689 3.336794 4.607021 5.593422 3.357276 20 H 3.663681 4.400487 5.281094 6.171163 2.952627 21 C 3.421468 2.710209 5.239131 4.505472 2.897344 22 H 3.473140 2.330622 5.683015 4.614169 3.831529 23 H 4.452428 3.694711 6.153248 5.267480 3.400915 11 12 13 14 15 11 C 0.000000 12 C 2.723149 0.000000 13 C 2.390626 1.368092 0.000000 14 H 2.111742 3.346208 2.152530 0.000000 15 H 1.074229 3.786276 3.358348 2.417111 0.000000 16 H 3.785883 1.074202 2.110761 4.222799 4.840155 17 H 3.346868 2.114407 1.072041 2.473007 4.220831 18 C 1.515853 2.562008 2.911091 3.457856 2.216731 19 H 2.145984 3.303245 3.814297 4.244509 2.500299 20 H 2.103902 3.277448 3.468967 3.803595 2.572005 21 C 2.560557 1.515689 2.492031 3.968954 3.535420 22 H 3.337447 2.148417 3.363937 4.895327 4.219992 23 H 3.235493 2.099583 2.910911 4.427495 4.181669 16 17 18 19 20 16 H 0.000000 17 H 2.421974 0.000000 18 C 3.534016 3.982927 0.000000 19 H 4.176523 4.874787 1.081664 0.000000 20 H 4.223572 4.501893 1.084874 1.736253 0.000000 21 C 2.218582 3.452326 1.565786 2.204582 2.177163 22 H 2.489642 4.250247 2.204770 2.357589 2.877353 23 H 2.591217 3.763667 2.175751 2.910126 2.274297 21 22 23 21 C 0.000000 22 H 1.081740 0.000000 23 H 1.084893 1.737362 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456047 -1.146034 -0.235132 2 8 0 2.009963 -0.002021 0.330192 3 6 0 1.453340 1.144566 -0.228269 4 6 0 0.335964 0.689896 -1.084726 5 6 0 0.331937 -0.689463 -1.081746 6 1 0 -0.070130 1.333223 -1.829995 7 1 0 -0.084310 -1.333948 -1.820748 8 8 0 1.857503 2.234929 0.030536 9 8 0 1.859246 -2.237562 0.020246 10 6 0 -0.823491 0.726277 1.422296 11 6 0 -1.255740 1.364087 0.291540 12 6 0 -1.229195 -1.358694 0.327562 13 6 0 -0.798520 -0.683850 1.436966 14 1 0 -0.260549 1.273917 2.151895 15 1 0 -1.102235 2.423275 0.199212 16 1 0 -1.054084 -2.416277 0.258538 17 1 0 -0.221568 -1.198629 2.179529 18 6 0 -2.374674 0.763870 -0.536431 19 1 0 -2.323568 1.125535 -1.554558 20 1 0 -3.305829 1.136567 -0.122911 21 6 0 -2.381153 -0.801038 -0.484428 22 1 0 -2.387168 -1.229935 -1.477491 23 1 0 -3.291349 -1.134198 0.002953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2401955 0.9002763 0.6742039 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.7694121264 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.97D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000656 -0.001324 0.000194 Ang= 0.17 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609718558 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0019 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 0.001729542 0.001129868 0.003733247 2 8 -0.000675936 -0.000207940 -0.000673104 3 6 0.000070548 -0.000735713 0.002051993 4 6 0.001700089 0.005171137 0.000037503 5 6 0.000827127 -0.005400689 -0.000372992 6 1 -0.000658206 0.000556319 -0.000787260 7 1 -0.000846138 -0.000778227 -0.000974207 8 8 -0.000437080 -0.002067882 -0.001518000 9 8 -0.000960142 0.002179814 -0.002018588 10 6 -0.005391612 0.014982725 0.002672535 11 6 0.001183049 -0.000015782 -0.003032725 12 6 0.000901497 0.000101508 -0.002441215 13 6 -0.002683027 -0.014612322 0.003350008 14 1 0.001300121 0.001046720 0.002013096 15 1 0.000088751 0.000122612 -0.000258158 16 1 -0.000010688 -0.000199690 -0.000343060 17 1 0.000867700 -0.001277394 0.001572599 18 6 0.000895843 0.001139638 -0.000900051 19 1 0.000309511 0.001122429 -0.000587071 20 1 0.000480859 0.001168853 0.000107392 21 6 0.000931992 -0.001220315 -0.000818588 22 1 -0.000107670 -0.001278757 -0.000630429 23 1 0.000483870 -0.000926913 -0.000182927 ------------------------------------------------------------------- Cartesian Forces: Max 0.014982725 RMS 0.003040950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013482403 RMS 0.001559425 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 14 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06929 -0.01257 0.00435 0.00509 0.01005 Eigenvalues --- 0.01015 0.01167 0.01663 0.02229 0.02282 Eigenvalues --- 0.02642 0.02863 0.03179 0.03378 0.03420 Eigenvalues --- 0.04609 0.04873 0.05114 0.05544 0.06477 Eigenvalues --- 0.07004 0.07333 0.07520 0.07793 0.08311 Eigenvalues --- 0.08467 0.09068 0.09307 0.10497 0.10944 Eigenvalues --- 0.11017 0.12684 0.12933 0.13946 0.15277 Eigenvalues --- 0.15641 0.19932 0.20177 0.23224 0.24343 Eigenvalues --- 0.24612 0.24976 0.25540 0.27920 0.28319 Eigenvalues --- 0.29349 0.30237 0.31758 0.35505 0.35509 Eigenvalues --- 0.35776 0.35780 0.35802 0.35804 0.36025 Eigenvalues --- 0.36040 0.37085 0.37107 0.38223 0.58506 Eigenvalues --- 0.59960 1.10349 1.116501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R13 R7 R12 1 0.52196 0.51386 0.24869 -0.17564 -0.16133 R17 D74 D72 D20 D73 1 -0.15906 -0.13912 -0.13757 0.13731 -0.13332 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06962 -0.00436 -0.00503 -0.06929 2 R2 -0.00028 0.00378 -0.00094 -0.01257 3 R3 -0.00016 -0.00988 -0.00006 0.00435 4 R4 0.06995 -0.00296 0.00003 0.00509 5 R5 0.00050 0.00347 0.00000 0.01005 6 R6 -0.00016 -0.01008 -0.00032 0.01015 7 R7 0.00181 -0.17564 -0.00100 0.01167 8 R8 0.00140 -0.00197 0.00058 0.01663 9 R9 -0.42225 0.52196 0.00176 0.02229 10 R10 0.00138 -0.00198 0.00027 0.02282 11 R11 -0.40453 0.51386 -0.00025 0.02642 12 R12 0.01111 -0.16133 0.00104 0.02863 13 R13 -0.25312 0.24869 0.00087 0.03179 14 R14 -0.00008 0.00169 0.00091 0.03378 15 R15 0.00046 0.00011 0.00071 0.03420 16 R16 -0.01776 -0.00714 0.00089 0.04609 17 R17 0.01158 -0.15906 0.00000 0.04873 18 R18 0.00046 -0.00008 0.00134 0.05114 19 R19 -0.01834 -0.00496 0.00267 0.05544 20 R20 -0.00009 0.00138 0.00005 0.06477 21 R21 0.00020 0.00058 -0.00002 0.07004 22 R22 -0.00027 0.00021 -0.00005 0.07333 23 R23 -0.07230 0.01825 -0.00114 0.07520 24 R24 0.00019 0.00047 0.00007 0.07793 25 R25 -0.00028 0.00021 -0.00011 0.08311 26 A1 -0.07494 0.00804 -0.00214 0.08467 27 A2 0.06314 -0.01994 -0.00179 0.09068 28 A3 0.00740 0.01343 -0.00024 0.09307 29 A4 0.04560 -0.04417 0.00064 0.10497 30 A5 -0.07356 0.00812 0.00054 0.10944 31 A6 0.06297 -0.02124 0.00000 0.11017 32 A7 0.00740 0.01382 -0.00069 0.12684 33 A8 0.03319 0.01833 0.00010 0.12933 34 A9 -0.13938 0.01347 -0.00008 0.13946 35 A10 0.04336 -0.05392 0.00023 0.15277 36 A11 0.06359 0.01711 0.00264 0.15641 37 A12 0.02503 -0.00016 0.00020 0.19932 38 A13 0.01657 -0.06260 0.00002 0.20177 39 A14 0.03489 0.01986 -0.00053 0.23224 40 A15 -0.14208 0.01047 -0.00551 0.24343 41 A16 0.03675 -0.04188 -0.00086 0.24612 42 A17 0.06411 0.01699 0.00001 0.24976 43 A18 0.04125 -0.00266 0.00125 0.25540 44 A19 0.00652 -0.06661 -0.00821 0.27920 45 A20 0.05612 0.00834 -0.00017 0.28319 46 A21 -0.00879 0.00226 -0.00010 0.29349 47 A22 -0.04923 0.00215 0.00249 0.30237 48 A23 0.01987 -0.04820 0.01025 0.31758 49 A24 0.03416 -0.02396 -0.00052 0.35505 50 A25 0.03308 -0.05899 -0.00006 0.35509 51 A26 0.05853 0.00533 -0.00019 0.35776 52 A27 -0.12879 0.03624 -0.00075 0.35780 53 A28 0.03367 0.01225 -0.00035 0.35802 54 A29 0.01298 -0.04778 -0.00013 0.35804 55 A30 0.04985 -0.02109 0.00007 0.36025 56 A31 0.02520 -0.06631 0.00063 0.36040 57 A32 0.05838 0.00505 -0.00173 0.37085 58 A33 -0.12990 0.04223 -0.00029 0.37107 59 A34 0.03374 0.00978 -0.01024 0.38223 60 A35 0.05669 0.00591 -0.00016 0.58506 61 A36 -0.04952 -0.00163 -0.00119 0.59960 62 A37 -0.00940 -0.00162 -0.00013 1.10349 63 A38 0.01911 0.00601 0.00234 1.11650 64 A39 0.01550 -0.01054 0.000001000.00000 65 A40 0.01909 0.02005 0.000001000.00000 66 A41 -0.00065 -0.00146 0.000001000.00000 67 A42 -0.04121 -0.00843 0.000001000.00000 68 A43 -0.01085 -0.00712 0.000001000.00000 69 A44 0.01861 0.02366 0.000001000.00000 70 A45 0.01802 0.00088 0.000001000.00000 71 A46 0.01708 -0.00706 0.000001000.00000 72 A47 -0.04047 -0.01077 0.000001000.00000 73 A48 -0.01126 -0.00609 0.000001000.00000 74 A49 -0.00082 -0.00198 0.000001000.00000 75 D1 -0.21665 0.06788 0.000001000.00000 76 D2 -0.11582 0.03238 0.000001000.00000 77 D3 0.12628 -0.04188 0.000001000.00000 78 D4 0.04536 0.07389 0.000001000.00000 79 D5 0.06124 -0.02741 0.000001000.00000 80 D6 0.01374 -0.00284 0.000001000.00000 81 D7 -0.06718 0.11293 0.000001000.00000 82 D8 -0.05130 0.01163 0.000001000.00000 83 D9 0.21718 -0.06278 0.000001000.00000 84 D10 0.11636 -0.04069 0.000001000.00000 85 D11 -0.12729 0.02919 0.000001000.00000 86 D12 -0.04657 -0.09087 0.000001000.00000 87 D13 -0.07682 0.01254 0.000001000.00000 88 D14 -0.01423 0.00503 0.000001000.00000 89 D15 0.06649 -0.11504 0.000001000.00000 90 D16 0.03625 -0.01162 0.000001000.00000 91 D17 0.00000 0.00786 0.000001000.00000 92 D18 0.14727 -0.11620 0.000001000.00000 93 D19 0.07102 -0.03238 0.000001000.00000 94 D20 -0.14581 0.13731 0.000001000.00000 95 D21 0.00146 0.01326 0.000001000.00000 96 D22 -0.07478 0.09708 0.000001000.00000 97 D23 -0.07146 0.06123 0.000001000.00000 98 D24 0.07581 -0.06283 0.000001000.00000 99 D25 -0.00043 0.02099 0.000001000.00000 100 D26 -0.14101 0.00008 0.000001000.00000 101 D27 -0.06594 -0.01305 0.000001000.00000 102 D28 -0.01947 -0.01620 0.000001000.00000 103 D29 -0.08393 -0.00040 0.000001000.00000 104 D30 -0.00886 -0.01353 0.000001000.00000 105 D31 0.03761 -0.01668 0.000001000.00000 106 D32 -0.00366 -0.00634 0.000001000.00000 107 D33 0.07141 -0.01947 0.000001000.00000 108 D34 0.11788 -0.02262 0.000001000.00000 109 D35 0.14369 -0.02729 0.000001000.00000 110 D36 0.06656 -0.01482 0.000001000.00000 111 D37 0.01818 -0.00744 0.000001000.00000 112 D38 0.08421 -0.03237 0.000001000.00000 113 D39 0.00708 -0.01990 0.000001000.00000 114 D40 -0.04130 -0.01253 0.000001000.00000 115 D41 0.00263 -0.02332 0.000001000.00000 116 D42 -0.07450 -0.01085 0.000001000.00000 117 D43 -0.12288 -0.00348 0.000001000.00000 118 D44 0.06763 -0.03879 0.000001000.00000 119 D45 -0.00202 0.01738 0.000001000.00000 120 D46 0.08708 -0.12892 0.000001000.00000 121 D47 0.05217 0.00803 0.000001000.00000 122 D48 -0.01749 0.06420 0.000001000.00000 123 D49 0.07161 -0.08211 0.000001000.00000 124 D50 0.00171 0.01819 0.000001000.00000 125 D51 -0.00848 0.02854 0.000001000.00000 126 D52 0.01001 -0.02878 0.000001000.00000 127 D53 -0.00019 -0.01843 0.000001000.00000 128 D54 -0.02391 -0.00670 0.000001000.00000 129 D55 -0.04145 -0.00221 0.000001000.00000 130 D56 -0.04923 0.00168 0.000001000.00000 131 D57 -0.04201 0.07837 0.000001000.00000 132 D58 -0.05955 0.08286 0.000001000.00000 133 D59 -0.06733 0.08675 0.000001000.00000 134 D60 0.03804 -0.06278 0.000001000.00000 135 D61 0.02050 -0.05830 0.000001000.00000 136 D62 0.01272 -0.05441 0.000001000.00000 137 D63 -0.08293 0.02420 0.000001000.00000 138 D64 -0.06618 0.01387 0.000001000.00000 139 D65 0.00104 -0.02848 0.000001000.00000 140 D66 0.01779 -0.03880 0.000001000.00000 141 D67 -0.08747 0.12027 0.000001000.00000 142 D68 -0.07072 0.10994 0.000001000.00000 143 D69 0.06104 -0.05104 0.000001000.00000 144 D70 0.03561 -0.04679 0.000001000.00000 145 D71 0.05322 -0.05259 0.000001000.00000 146 D72 0.06385 -0.13757 0.000001000.00000 147 D73 0.03842 -0.13332 0.000001000.00000 148 D74 0.05603 -0.13912 0.000001000.00000 149 D75 -0.01555 0.00652 0.000001000.00000 150 D76 -0.04097 0.01077 0.000001000.00000 151 D77 -0.02336 0.00496 0.000001000.00000 152 D78 0.00091 0.03601 0.000001000.00000 153 D79 -0.00581 0.02510 0.000001000.00000 154 D80 0.02611 0.03767 0.000001000.00000 155 D81 0.00898 0.05267 0.000001000.00000 156 D82 0.00225 0.04176 0.000001000.00000 157 D83 0.03417 0.05433 0.000001000.00000 158 D84 -0.02300 0.04146 0.000001000.00000 159 D85 -0.02973 0.03054 0.000001000.00000 160 D86 0.00219 0.04312 0.000001000.00000 RFO step: Lambda0=3.633729824D-04 Lambda=-1.26466795D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06803085 RMS(Int)= 0.00244453 Iteration 2 RMS(Cart)= 0.00297525 RMS(Int)= 0.00066540 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00066538 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62881 0.00126 0.00000 0.00318 0.00350 2.63231 R2 2.79580 0.00113 0.00000 0.00311 0.00327 2.79906 R3 2.25125 0.00186 0.00000 0.00117 0.00117 2.25242 R4 2.62962 0.00111 0.00000 0.00166 0.00171 2.63133 R5 2.79576 0.00102 0.00000 0.00518 0.00489 2.80064 R6 2.25125 0.00166 0.00000 0.00035 0.00035 2.25160 R7 2.60663 -0.00505 0.00000 -0.09304 -0.09335 2.51328 R8 2.01254 0.00000 0.00000 -0.00099 -0.00099 2.01155 R9 4.17547 -0.00044 0.00000 0.12890 0.12892 4.30439 R10 2.01302 -0.00007 0.00000 -0.00081 -0.00081 2.01221 R11 4.17076 -0.00024 0.00000 0.16002 0.15981 4.33056 R12 2.58572 0.00618 0.00000 -0.01194 -0.01164 2.57408 R13 2.66531 -0.01348 0.00000 -0.04443 -0.04429 2.62102 R14 2.02574 0.00026 0.00000 0.00135 0.00135 2.02709 R15 2.03000 -0.00012 0.00000 -0.00080 -0.00080 2.02920 R16 2.86455 0.00127 0.00000 0.01046 0.00969 2.87423 R17 2.58532 0.00582 0.00000 -0.01622 -0.01642 2.56890 R18 2.02995 -0.00017 0.00000 -0.00184 -0.00184 2.02811 R19 2.86424 0.00119 0.00000 0.00428 0.00503 2.86927 R20 2.02586 0.00007 0.00000 -0.00011 -0.00011 2.02576 R21 2.04405 0.00014 0.00000 0.00130 0.00130 2.04535 R22 2.05012 0.00004 0.00000 0.00015 0.00015 2.05026 R23 2.95891 -0.00531 0.00000 -0.04424 -0.04407 2.91484 R24 2.04419 0.00009 0.00000 0.00104 0.00104 2.04524 R25 2.05015 0.00007 0.00000 0.00065 0.00065 2.05080 A1 1.85595 -0.00076 0.00000 -0.01034 -0.01054 1.84540 A2 2.13130 0.00202 0.00000 0.01519 0.01433 2.14563 A3 2.29506 -0.00121 0.00000 -0.00225 -0.00311 2.29194 A4 1.93397 -0.00062 0.00000 -0.01148 -0.01102 1.92296 A5 1.85585 -0.00059 0.00000 -0.00766 -0.00840 1.84746 A6 2.13088 0.00199 0.00000 0.01426 0.01394 2.14482 A7 2.29598 -0.00138 0.00000 -0.00501 -0.00532 2.29066 A8 1.88418 0.00094 0.00000 0.01225 0.01309 1.89727 A9 2.10303 -0.00063 0.00000 -0.03500 -0.03504 2.06799 A10 1.66064 -0.00021 0.00000 0.00926 0.00869 1.66932 A11 2.21989 -0.00050 0.00000 0.02438 0.02368 2.24357 A12 1.87724 -0.00035 0.00000 -0.01261 -0.01352 1.86372 A13 1.54767 0.00081 0.00000 -0.00470 -0.00330 1.54437 A14 1.88349 0.00110 0.00000 0.01676 0.01639 1.89988 A15 2.10270 -0.00055 0.00000 -0.02620 -0.02646 2.07624 A16 1.64934 -0.00050 0.00000 -0.05329 -0.05173 1.59760 A17 2.22012 -0.00067 0.00000 0.02036 0.02064 2.24076 A18 1.88248 -0.00023 0.00000 0.00202 0.00064 1.88313 A19 1.55393 0.00083 0.00000 0.01417 0.01333 1.56726 A20 2.07171 0.00006 0.00000 0.00612 0.00572 2.07742 A21 2.08313 0.00189 0.00000 0.02071 0.02101 2.10414 A22 2.08793 -0.00160 0.00000 -0.02286 -0.02287 2.06505 A23 1.71625 -0.00025 0.00000 -0.00424 -0.00358 1.71267 A24 1.71568 -0.00019 0.00000 -0.00210 -0.00185 1.71383 A25 1.64157 0.00047 0.00000 -0.02427 -0.02535 1.61622 A26 2.07772 0.00021 0.00000 0.00620 0.00597 2.08369 A27 2.09439 0.00064 0.00000 0.01880 0.01786 2.11225 A28 2.03639 -0.00087 0.00000 -0.01266 -0.01193 2.02446 A29 1.71688 -0.00011 0.00000 0.00463 0.00440 1.72128 A30 1.71347 -0.00021 0.00000 -0.01576 -0.01533 1.69814 A31 1.65484 0.00032 0.00000 0.00183 0.00159 1.65643 A32 2.07880 0.00022 0.00000 0.01126 0.01155 2.09035 A33 2.08540 0.00066 0.00000 -0.00892 -0.00948 2.07593 A34 2.03947 -0.00088 0.00000 0.00134 0.00162 2.04109 A35 2.07050 0.00001 0.00000 0.00050 -0.00042 2.07008 A36 2.09072 -0.00170 0.00000 -0.02375 -0.02332 2.06741 A37 2.08776 0.00187 0.00000 0.02796 0.02826 2.11603 A38 1.92501 0.00086 0.00000 0.02110 0.02164 1.94665 A39 1.86433 0.00089 0.00000 0.00764 0.00878 1.87311 A40 1.96130 -0.00069 0.00000 -0.00431 -0.00768 1.95361 A41 1.85925 0.00014 0.00000 0.00146 0.00076 1.86001 A42 1.94511 -0.00042 0.00000 0.00328 0.00444 1.94954 A43 1.90407 -0.00071 0.00000 -0.02957 -0.02882 1.87524 A44 1.96315 -0.00052 0.00000 -0.00035 -0.00252 1.96063 A45 1.92853 0.00093 0.00000 0.03331 0.03436 1.96289 A46 1.85874 0.00063 0.00000 -0.01310 -0.01341 1.84533 A47 1.94529 -0.00062 0.00000 0.00217 0.00195 1.94724 A48 1.90214 -0.00054 0.00000 -0.03040 -0.02964 1.87249 A49 1.86084 0.00019 0.00000 0.00674 0.00653 1.86737 D1 -0.14357 0.00061 0.00000 -0.00392 -0.00347 -0.14704 D2 3.03827 -0.00060 0.00000 -0.06323 -0.06338 2.97489 D3 0.09242 -0.00045 0.00000 0.01003 0.00972 0.10214 D4 2.85111 -0.00086 0.00000 0.04184 0.04131 2.89242 D5 -1.83459 -0.00025 0.00000 0.02438 0.02542 -1.80917 D6 -3.09469 0.00102 0.00000 0.07763 0.07720 -3.01749 D7 -0.33601 0.00062 0.00000 0.10944 0.10880 -0.22721 D8 1.26148 0.00123 0.00000 0.09198 0.09290 1.35438 D9 0.13715 -0.00043 0.00000 -0.00167 -0.00186 0.13529 D10 -3.03361 0.00020 0.00000 0.04847 0.04872 -2.98489 D11 -0.07475 0.00003 0.00000 0.00649 0.00656 -0.06820 D12 -2.83524 0.00054 0.00000 -0.00457 -0.00441 -2.83964 D13 1.85105 -0.00022 0.00000 -0.00088 -0.00173 1.84932 D14 3.09986 -0.00076 0.00000 -0.05072 -0.05038 3.04949 D15 0.33938 -0.00025 0.00000 -0.06179 -0.06134 0.27804 D16 -1.25752 -0.00101 0.00000 -0.05809 -0.05866 -1.31619 D17 -0.01072 0.00025 0.00000 -0.01013 -0.01001 -0.02073 D18 -2.73612 0.00061 0.00000 -0.03140 -0.03193 -2.76805 D19 1.75205 0.00002 0.00000 -0.06254 -0.06149 1.69056 D20 2.71682 -0.00030 0.00000 -0.01518 -0.01462 2.70220 D21 -0.00858 0.00006 0.00000 -0.03645 -0.03654 -0.04512 D22 -1.80360 -0.00053 0.00000 -0.06759 -0.06610 -1.86969 D23 -1.78436 0.00025 0.00000 -0.02029 -0.01935 -1.80371 D24 1.77342 0.00062 0.00000 -0.04156 -0.04126 1.73216 D25 -0.02159 0.00002 0.00000 -0.07270 -0.07082 -0.09242 D26 -0.93303 -0.00072 0.00000 0.04681 0.04709 -0.88594 D27 1.18139 -0.00062 0.00000 0.05164 0.05191 1.23331 D28 -3.04715 -0.00144 0.00000 0.03346 0.03459 -3.01256 D29 0.99871 0.00014 0.00000 0.06065 0.06130 1.06001 D30 3.11313 0.00024 0.00000 0.06548 0.06613 -3.10393 D31 -1.11542 -0.00058 0.00000 0.04730 0.04881 -1.06661 D32 -3.03618 -0.00016 0.00000 0.08215 0.08239 -2.95379 D33 -0.92176 -0.00005 0.00000 0.08697 0.08721 -0.83455 D34 1.13288 -0.00088 0.00000 0.06879 0.06989 1.20277 D35 0.96401 0.00076 0.00000 0.06397 0.06456 1.02857 D36 -1.15113 0.00061 0.00000 0.05511 0.05539 -1.09574 D37 3.07191 0.00149 0.00000 0.05607 0.05599 3.12790 D38 -0.96388 -0.00018 0.00000 0.06550 0.06581 -0.89807 D39 -3.07901 -0.00032 0.00000 0.05665 0.05663 -3.02238 D40 1.14402 0.00055 0.00000 0.05761 0.05724 1.20126 D41 3.06707 0.00026 0.00000 0.03740 0.03783 3.10490 D42 0.95193 0.00012 0.00000 0.02854 0.02865 0.98059 D43 -1.10822 0.00099 0.00000 0.02950 0.02926 -1.07895 D44 -1.11639 -0.00068 0.00000 -0.00308 -0.00222 -1.11861 D45 -2.93807 -0.00037 0.00000 0.00017 0.00043 -2.93764 D46 0.62229 -0.00012 0.00000 -0.02969 -0.03022 0.59206 D47 1.72266 0.00034 0.00000 0.00736 0.00833 1.73099 D48 -0.09902 0.00065 0.00000 0.01062 0.01098 -0.08804 D49 -2.82185 0.00091 0.00000 -0.01924 -0.01967 -2.84152 D50 -0.01915 0.00032 0.00000 -0.02808 -0.02766 -0.04681 D51 2.84354 0.00136 0.00000 -0.00475 -0.00469 2.83885 D52 -2.85735 -0.00132 0.00000 -0.04627 -0.04562 -2.90297 D53 0.00534 -0.00029 0.00000 -0.02295 -0.02264 -0.01730 D54 -0.95182 0.00068 0.00000 0.08343 0.08356 -0.86825 D55 -2.96559 -0.00042 0.00000 0.06672 0.06623 -2.89936 D56 1.23011 0.00027 0.00000 0.10061 0.10030 1.33041 D57 -2.73287 0.00056 0.00000 0.09941 0.10010 -2.63276 D58 1.53655 -0.00055 0.00000 0.08270 0.08277 1.61931 D59 -0.55094 0.00015 0.00000 0.11659 0.11684 -0.43410 D60 0.81789 0.00056 0.00000 0.06607 0.06657 0.88446 D61 -1.19588 -0.00054 0.00000 0.04936 0.04923 -1.14665 D62 2.99982 0.00016 0.00000 0.08324 0.08330 3.08312 D63 1.13442 0.00024 0.00000 0.00429 0.00433 1.13875 D64 -1.72874 -0.00021 0.00000 -0.01057 -0.01076 -1.73950 D65 2.95419 -0.00001 0.00000 -0.00819 -0.00773 2.94646 D66 0.09103 -0.00046 0.00000 -0.02304 -0.02281 0.06821 D67 -0.61803 -0.00024 0.00000 0.00161 0.00225 -0.61578 D68 2.80198 -0.00069 0.00000 -0.01324 -0.01283 2.78915 D69 -1.16994 -0.00029 0.00000 0.08073 0.08162 -1.08832 D70 1.01631 -0.00078 0.00000 0.10901 0.10962 1.12593 D71 3.03066 0.00026 0.00000 0.12655 0.12725 -3.12528 D72 0.61800 -0.00009 0.00000 0.08535 0.08568 0.70368 D73 2.80425 -0.00058 0.00000 0.11363 0.11368 2.91794 D74 -1.46458 0.00046 0.00000 0.13117 0.13131 -1.33327 D75 -2.94474 -0.00006 0.00000 0.09741 0.09789 -2.84685 D76 -0.75850 -0.00055 0.00000 0.12569 0.12589 -0.63260 D77 1.25585 0.00049 0.00000 0.14323 0.14352 1.39938 D78 -0.04730 0.00018 0.00000 -0.13262 -0.13172 -0.17901 D79 -2.22437 -0.00018 0.00000 -0.17819 -0.17726 -2.40163 D80 2.00982 0.00030 0.00000 -0.16886 -0.16821 1.84161 D81 2.12357 0.00047 0.00000 -0.10551 -0.10550 2.01807 D82 -0.05351 0.00012 0.00000 -0.15108 -0.15104 -0.20454 D83 -2.10250 0.00059 0.00000 -0.14175 -0.14199 -2.24449 D84 -2.11148 -0.00005 0.00000 -0.12015 -0.11966 -2.23115 D85 1.99463 -0.00040 0.00000 -0.16571 -0.16520 1.82943 D86 -0.05437 0.00007 0.00000 -0.15638 -0.15615 -0.21052 Item Value Threshold Converged? Maximum Force 0.013482 0.000450 NO RMS Force 0.001559 0.000300 NO Maximum Displacement 0.295551 0.001800 NO RMS Displacement 0.067917 0.001200 NO Predicted change in Energy=-4.854414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580596 1.169923 -0.271673 2 8 0 -2.123922 0.075220 0.396723 3 6 0 -1.637299 -1.110167 -0.148202 4 6 0 -0.580678 -0.710862 -1.107649 5 6 0 -0.537332 0.617116 -1.166078 6 1 0 -0.264916 -1.417637 -1.838300 7 1 0 -0.143487 1.232376 -1.940790 8 8 0 -2.067902 -2.181738 0.145009 9 8 0 -1.963149 2.286369 -0.104664 10 6 0 0.802572 -0.730501 1.343351 11 6 0 1.166771 -1.369219 0.196688 12 6 0 1.129438 1.329626 0.235992 13 6 0 0.755746 0.655637 1.355844 14 1 0 0.305108 -1.263566 2.130137 15 1 0 1.025668 -2.430745 0.117229 16 1 0 0.933447 2.381848 0.157046 17 1 0 0.211264 1.141222 2.141273 18 6 0 2.191436 -0.760403 -0.748182 19 1 0 2.017604 -1.064626 -1.772251 20 1 0 3.162809 -1.154794 -0.468872 21 6 0 2.259344 0.774621 -0.612931 22 1 0 2.325533 1.256671 -1.579679 23 1 0 3.173166 1.011043 -0.077421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392957 0.000000 3 C 2.284134 1.392439 0.000000 4 C 2.288240 2.294049 1.482036 0.000000 5 C 1.481201 2.292001 2.286811 1.329969 0.000000 6 H 3.298606 3.268004 2.198728 1.064466 2.160165 7 H 2.203437 3.274920 3.306411 2.159036 1.064818 8 O 3.412436 2.271642 1.191493 2.438127 3.448939 9 O 1.191927 2.272975 3.412408 3.449724 2.438433 10 C 3.449551 3.179569 2.884761 2.814457 3.147801 11 C 3.770229 3.599316 2.837052 2.277785 2.950700 12 C 2.761795 3.490519 3.708777 2.982190 2.291636 13 C 2.893404 3.090191 3.332699 3.118035 2.834365 14 H 3.904668 3.270666 2.997883 3.401964 3.887378 15 H 4.461913 4.034587 2.984254 2.653049 3.657773 16 H 2.823645 3.837380 4.346962 3.668362 2.651062 17 H 3.005643 3.103693 3.705082 3.822680 3.431276 18 C 4.263970 4.542179 3.891211 2.795762 3.085186 19 H 4.493550 4.812062 3.999741 2.705164 3.118237 20 H 5.286122 5.496518 4.811014 3.823454 4.161347 21 C 3.875288 4.552097 4.353416 3.243013 2.855202 22 H 4.120224 5.009954 4.832710 3.541195 2.962447 23 H 4.760381 5.399974 5.257862 4.256486 3.886920 6 7 8 9 10 6 H 0.000000 7 H 2.654773 0.000000 8 O 2.787135 4.439606 0.000000 9 O 4.428222 2.791671 4.476303 0.000000 10 C 3.425579 3.941256 3.432452 4.341366 0.000000 11 C 2.488624 3.613016 3.335560 4.821880 1.362144 12 C 3.714077 2.523525 4.749835 3.255073 2.361611 13 C 3.942432 3.465406 4.182081 3.490667 1.386986 14 H 4.012126 4.796187 3.227220 4.768790 1.072689 15 H 2.552663 4.361287 3.103699 5.588687 2.108075 16 H 4.455734 2.623354 5.462102 2.909961 3.333342 17 H 4.755156 4.098463 4.496857 3.329214 2.118884 18 C 2.766583 3.293228 4.578203 5.192062 2.510846 19 H 2.310601 3.158313 4.649213 5.464102 3.360792 20 H 3.700502 4.335518 5.365799 6.184633 3.005811 21 C 3.560817 2.783226 5.295242 4.513664 2.866116 22 H 3.732189 2.495406 5.839476 4.650671 3.848685 23 H 4.562849 3.810685 6.141019 5.292346 3.266694 11 12 13 14 15 11 C 0.000000 12 C 2.699389 0.000000 13 C 2.369098 1.359402 0.000000 14 H 2.119398 3.315411 2.118005 0.000000 15 H 1.073807 3.763677 3.336583 2.435840 0.000000 16 H 3.758526 1.073228 2.109146 4.192487 4.813642 17 H 3.316129 2.123355 1.071985 2.406644 4.185565 18 C 1.520979 2.542569 2.914327 3.477949 2.213142 19 H 2.166430 3.248742 3.786367 4.266246 2.533842 20 H 2.114975 3.286909 3.521534 3.864342 2.557135 21 C 2.538750 1.518350 2.480129 3.936708 3.511334 22 H 3.375428 2.175460 3.382716 4.918989 4.262181 23 H 3.125125 2.092020 2.832752 4.274684 4.061471 16 17 18 19 20 16 H 0.000000 17 H 2.449053 0.000000 18 C 3.503672 3.985751 0.000000 19 H 4.095824 4.841932 1.082353 0.000000 20 H 4.227253 4.560281 1.084953 1.737360 0.000000 21 C 2.221271 3.451763 1.542467 2.187531 2.135332 22 H 2.494021 4.281232 2.185854 2.349538 2.783898 23 H 2.636365 3.703028 2.133480 2.918249 2.200953 21 22 23 21 C 0.000000 22 H 1.082292 0.000000 23 H 1.085235 1.742295 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452358 -1.158965 -0.212539 2 8 0 2.003424 -0.029665 0.388575 3 6 0 1.484618 1.124848 -0.191795 4 6 0 0.402446 0.671599 -1.097278 5 6 0 0.373780 -0.658060 -1.095557 6 1 0 0.054331 1.341614 -1.847601 7 1 0 -0.037324 -1.311511 -1.828927 8 8 0 1.911129 2.213090 0.039447 9 8 0 1.854020 -2.262585 -0.009119 10 6 0 -0.900589 0.785143 1.394784 11 6 0 -1.309778 1.368111 0.233686 12 6 0 -1.237553 -1.325730 0.390853 13 6 0 -0.836109 -0.598464 1.466911 14 1 0 -0.384511 1.358164 2.140419 15 1 0 -1.184573 2.426535 0.102822 16 1 0 -1.031130 -2.378203 0.352014 17 1 0 -0.260389 -1.042562 2.254614 18 6 0 -2.356930 0.706574 -0.649048 19 1 0 -2.220262 0.966784 -1.690729 20 1 0 -3.323556 1.102293 -0.355514 21 6 0 -2.401270 -0.821558 -0.443989 22 1 0 -2.492816 -1.346884 -1.385800 23 1 0 -3.294195 -1.043945 0.131306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2399527 0.8807593 0.6688034 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.6527838842 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.010507 0.008072 0.002322 Ang= 1.54 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.607817026 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0016 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 -0.000913311 0.001234675 0.000263201 2 8 -0.001520244 -0.000096347 0.002800174 3 6 -0.002030703 -0.001027085 0.000264564 4 6 -0.006100471 -0.032936188 -0.002310580 5 6 -0.003480817 0.033625566 -0.005527739 6 1 0.004667840 0.000923927 0.000199546 7 1 0.003213114 -0.001251298 -0.000063383 8 8 0.001292015 0.001219775 0.001004367 9 8 0.001376668 -0.001431372 0.001171665 10 6 -0.004317302 -0.016739816 -0.001943442 11 6 0.009009709 -0.008860081 0.001983329 12 6 0.008445037 0.010310658 0.002751210 13 6 -0.004541350 0.015974569 -0.001087037 14 1 0.001316685 -0.002569745 -0.000860716 15 1 -0.000722831 -0.000302110 0.000177243 16 1 -0.000385984 0.000388765 0.000177827 17 1 0.000327712 0.002507285 -0.000868661 18 6 -0.000481247 -0.005886508 -0.000250061 19 1 -0.001525684 -0.000781296 0.000848324 20 1 -0.001134404 -0.002989759 -0.000181709 21 6 0.000286009 0.005085759 0.001808058 22 1 -0.002734729 0.000418918 0.000800344 23 1 -0.000045714 0.003181707 -0.001156523 ------------------------------------------------------------------- Cartesian Forces: Max 0.033625566 RMS 0.007025904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027812643 RMS 0.003408648 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 --- -0.07149 -0.00312 0.00432 0.00506 0.01008 Eigenvalues --- 0.01023 0.01202 0.01708 0.02192 0.02228 Eigenvalues --- 0.02604 0.02814 0.03147 0.03349 0.03405 Eigenvalues --- 0.04653 0.04940 0.05183 0.05614 0.06473 Eigenvalues --- 0.07088 0.07303 0.07609 0.07806 0.08343 Eigenvalues --- 0.08441 0.09215 0.09355 0.10530 0.11001 Eigenvalues --- 0.11211 0.12779 0.12799 0.14044 0.15315 Eigenvalues --- 0.15740 0.19880 0.20221 0.23449 0.24385 Eigenvalues --- 0.24632 0.24992 0.25521 0.28301 0.29131 Eigenvalues --- 0.29349 0.30209 0.31759 0.35506 0.35509 Eigenvalues --- 0.35777 0.35787 0.35803 0.35805 0.36025 Eigenvalues --- 0.36044 0.37105 0.37111 0.39209 0.58447 Eigenvalues --- 0.60327 1.10349 1.116511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R13 R7 R12 1 0.53005 0.52911 0.25253 -0.17073 -0.16060 R17 D20 D46 D7 D72 1 -0.15851 0.13657 -0.13473 0.12438 -0.12151 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07048 -0.00388 0.00661 -0.07149 2 R2 -0.00223 0.00544 -0.00144 -0.00312 3 R3 -0.00014 -0.01010 -0.00016 0.00432 4 R4 0.07193 -0.00321 0.00045 0.00506 5 R5 0.00007 0.00490 0.00021 0.01008 6 R6 -0.00012 -0.01036 0.00092 0.01023 7 R7 -0.00114 -0.17073 -0.00064 0.01202 8 R8 0.00098 -0.00177 -0.00267 0.01708 9 R9 -0.41634 0.53005 0.00143 0.02192 10 R10 0.00095 -0.00177 0.00141 0.02228 11 R11 -0.40166 0.52911 -0.00006 0.02604 12 R12 0.00820 -0.16060 -0.00109 0.02814 13 R13 -0.25441 0.25253 0.00125 0.03147 14 R14 -0.00010 0.00179 -0.00014 0.03349 15 R15 0.00033 0.00026 0.00040 0.03405 16 R16 -0.01689 -0.00728 -0.00074 0.04653 17 R17 0.00835 -0.15851 0.00025 0.04940 18 R18 0.00037 -0.00006 -0.00072 0.05183 19 R19 -0.02207 -0.00364 -0.00136 0.05614 20 R20 -0.00006 0.00142 -0.00091 0.06473 21 R21 0.00010 0.00061 -0.00039 0.07088 22 R22 -0.00019 0.00021 -0.00013 0.07303 23 R23 -0.07229 0.02071 -0.00182 0.07609 24 R24 0.00010 0.00031 -0.00023 0.07806 25 R25 -0.00020 0.00032 0.00025 0.08343 26 A1 -0.07725 0.00906 -0.00189 0.08441 27 A2 0.06697 -0.02103 -0.00540 0.09215 28 A3 0.01250 0.01110 -0.00324 0.09355 29 A4 0.04461 -0.04374 -0.00223 0.10530 30 A5 -0.07413 0.00830 -0.00215 0.11001 31 A6 0.06549 -0.02120 -0.00057 0.11211 32 A7 0.01108 0.01231 0.00052 0.12779 33 A8 0.03236 0.01807 0.00216 0.12799 34 A9 -0.13979 0.01006 0.00026 0.14044 35 A10 0.04365 -0.05163 -0.00027 0.15315 36 A11 0.06831 0.01942 -0.00238 0.15740 37 A12 0.02426 -0.00143 -0.00073 0.19880 38 A13 0.01148 -0.06290 -0.00157 0.20221 39 A14 0.03775 0.01812 -0.00860 0.23449 40 A15 -0.14208 0.00715 -0.00477 0.24385 41 A16 0.03377 -0.04826 0.00262 0.24632 42 A17 0.06663 0.01937 0.00010 0.24992 43 A18 0.04095 -0.00205 -0.00103 0.25521 44 A19 0.00036 -0.06409 0.00005 0.28301 45 A20 0.05945 0.00934 0.02474 0.29131 46 A21 -0.01063 0.00249 -0.00335 0.29349 47 A22 -0.05168 0.00084 0.00472 0.30209 48 A23 0.01669 -0.04676 -0.00197 0.31759 49 A24 0.03170 -0.02332 0.00076 0.35506 50 A25 0.03260 -0.06320 0.00027 0.35509 51 A26 0.06208 0.00409 0.00025 0.35777 52 A27 -0.12977 0.03607 0.00174 0.35787 53 A28 0.03599 0.01027 0.00047 0.35803 54 A29 0.01104 -0.04832 0.00125 0.35805 55 A30 0.04825 -0.02323 -0.00005 0.36025 56 A31 0.02215 -0.06387 -0.00148 0.36044 57 A32 0.06028 0.00634 0.00152 0.37105 58 A33 -0.13029 0.04024 0.00265 0.37111 59 A34 0.03615 0.00911 0.02518 0.39209 60 A35 0.05972 0.00510 0.00013 0.58447 61 A36 -0.05164 -0.00266 0.01782 0.60327 62 A37 -0.01139 0.00066 0.00023 1.10349 63 A38 0.01977 0.00797 -0.00081 1.11651 64 A39 0.01336 -0.01006 0.000001000.00000 65 A40 0.02301 0.01664 0.000001000.00000 66 A41 -0.00176 -0.00158 0.000001000.00000 67 A42 -0.04378 -0.00635 0.000001000.00000 68 A43 -0.01068 -0.00854 0.000001000.00000 69 A44 0.01827 0.02760 0.000001000.00000 70 A45 0.01695 0.00206 0.000001000.00000 71 A46 0.01984 -0.01013 0.000001000.00000 72 A47 -0.04001 -0.01074 0.000001000.00000 73 A48 -0.01131 -0.00988 0.000001000.00000 74 A49 -0.00273 -0.00107 0.000001000.00000 75 D1 -0.22281 0.06368 0.000001000.00000 76 D2 -0.11804 0.02258 0.000001000.00000 77 D3 0.13123 -0.03924 0.000001000.00000 78 D4 0.05488 0.07795 0.000001000.00000 79 D5 0.06934 -0.02182 0.000001000.00000 80 D6 0.01343 0.00720 0.000001000.00000 81 D7 -0.06291 0.12438 0.000001000.00000 82 D8 -0.04846 0.02462 0.000001000.00000 83 D9 0.22436 -0.05903 0.000001000.00000 84 D10 0.11853 -0.03403 0.000001000.00000 85 D11 -0.13400 0.02807 0.000001000.00000 86 D12 -0.06184 -0.08872 0.000001000.00000 87 D13 -0.08316 0.01021 0.000001000.00000 88 D14 -0.01502 -0.00043 0.000001000.00000 89 D15 0.05713 -0.11723 0.000001000.00000 90 D16 0.03582 -0.01830 0.000001000.00000 91 D17 0.00038 0.00710 0.000001000.00000 92 D18 0.14172 -0.12119 0.000001000.00000 93 D19 0.06836 -0.04101 0.000001000.00000 94 D20 -0.14034 0.13657 0.000001000.00000 95 D21 0.00100 0.00828 0.000001000.00000 96 D22 -0.07235 0.08846 0.000001000.00000 97 D23 -0.07094 0.05875 0.000001000.00000 98 D24 0.07040 -0.06954 0.000001000.00000 99 D25 -0.00296 0.01063 0.000001000.00000 100 D26 -0.14447 0.01172 0.000001000.00000 101 D27 -0.06741 -0.00195 0.000001000.00000 102 D28 -0.02087 -0.00601 0.000001000.00000 103 D29 -0.08859 0.01197 0.000001000.00000 104 D30 -0.01153 -0.00170 0.000001000.00000 105 D31 0.03502 -0.00576 0.000001000.00000 106 D32 -0.00612 0.00900 0.000001000.00000 107 D33 0.07095 -0.00467 0.000001000.00000 108 D34 0.11749 -0.00873 0.000001000.00000 109 D35 0.14179 -0.01782 0.000001000.00000 110 D36 0.06395 -0.00664 0.000001000.00000 111 D37 0.01482 0.00008 0.000001000.00000 112 D38 0.08367 -0.01964 0.000001000.00000 113 D39 0.00583 -0.00846 0.000001000.00000 114 D40 -0.04329 -0.00174 0.000001000.00000 115 D41 0.00003 -0.01303 0.000001000.00000 116 D42 -0.07781 -0.00184 0.000001000.00000 117 D43 -0.12694 0.00487 0.000001000.00000 118 D44 0.06501 -0.03848 0.000001000.00000 119 D45 -0.00083 0.01679 0.000001000.00000 120 D46 0.08454 -0.13473 0.000001000.00000 121 D47 0.04544 0.01101 0.000001000.00000 122 D48 -0.02039 0.06629 0.000001000.00000 123 D49 0.06497 -0.08523 0.000001000.00000 124 D50 0.00348 0.01305 0.000001000.00000 125 D51 -0.01228 0.02625 0.000001000.00000 126 D52 0.01625 -0.03558 0.000001000.00000 127 D53 0.00049 -0.02237 0.000001000.00000 128 D54 -0.02432 0.00668 0.000001000.00000 129 D55 -0.04090 0.01023 0.000001000.00000 130 D56 -0.04912 0.01746 0.000001000.00000 131 D57 -0.04293 0.09515 0.000001000.00000 132 D58 -0.05951 0.09871 0.000001000.00000 133 D59 -0.06774 0.10594 0.000001000.00000 134 D60 0.03254 -0.04993 0.000001000.00000 135 D61 0.01596 -0.04637 0.000001000.00000 136 D62 0.00773 -0.03914 0.000001000.00000 137 D63 -0.08337 0.02540 0.000001000.00000 138 D64 -0.06145 0.01229 0.000001000.00000 139 D65 -0.00137 -0.03055 0.000001000.00000 140 D66 0.02055 -0.04366 0.000001000.00000 141 D67 -0.08235 0.11841 0.000001000.00000 142 D68 -0.06043 0.10530 0.000001000.00000 143 D69 0.05726 -0.03646 0.000001000.00000 144 D70 0.03189 -0.02660 0.000001000.00000 145 D71 0.04936 -0.03292 0.000001000.00000 146 D72 0.05541 -0.12151 0.000001000.00000 147 D73 0.03004 -0.11166 0.000001000.00000 148 D74 0.04751 -0.11797 0.000001000.00000 149 D75 -0.01606 0.02236 0.000001000.00000 150 D76 -0.04143 0.03221 0.000001000.00000 151 D77 -0.02396 0.02590 0.000001000.00000 152 D78 0.00106 0.01107 0.000001000.00000 153 D79 -0.00391 -0.00530 0.000001000.00000 154 D80 0.02815 0.00783 0.000001000.00000 155 D81 0.01104 0.02973 0.000001000.00000 156 D82 0.00606 0.01336 0.000001000.00000 157 D83 0.03813 0.02649 0.000001000.00000 158 D84 -0.02159 0.01920 0.000001000.00000 159 D85 -0.02656 0.00283 0.000001000.00000 160 D86 0.00550 0.01596 0.000001000.00000 RFO step: Lambda0=6.055785060D-04 Lambda=-6.67757598D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06639332 RMS(Int)= 0.00263153 Iteration 2 RMS(Cart)= 0.00320256 RMS(Int)= 0.00072840 Iteration 3 RMS(Cart)= 0.00000596 RMS(Int)= 0.00072838 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63231 0.00476 0.00000 -0.00024 -0.00021 2.63210 R2 2.79906 0.00050 0.00000 0.01095 0.01073 2.80979 R3 2.25242 -0.00162 0.00000 -0.00104 -0.00104 2.25138 R4 2.63133 0.00442 0.00000 -0.00351 -0.00323 2.62809 R5 2.80064 0.00118 0.00000 0.01556 0.01566 2.81631 R6 2.25160 -0.00132 0.00000 -0.00128 -0.00128 2.25032 R7 2.51328 0.02781 0.00000 0.12169 0.12097 2.63424 R8 2.01155 0.00063 0.00000 0.00311 0.00311 2.01466 R9 4.30439 0.00200 0.00000 -0.04817 -0.04872 4.25567 R10 2.01221 0.00051 0.00000 0.00298 0.00298 2.01519 R11 4.33056 0.00210 0.00000 -0.00621 -0.00584 4.32473 R12 2.57408 0.00032 0.00000 0.03455 0.03444 2.60852 R13 2.62102 0.02246 0.00000 0.05543 0.05553 2.67655 R14 2.02709 0.00004 0.00000 -0.00001 -0.00001 2.02708 R15 2.02920 0.00038 0.00000 0.00202 0.00202 2.03122 R16 2.87423 -0.00046 0.00000 0.00446 0.00484 2.87907 R17 2.56890 0.00111 0.00000 0.03668 0.03694 2.60584 R18 2.02811 0.00044 0.00000 0.00140 0.00140 2.02950 R19 2.86927 0.00001 0.00000 0.00160 0.00169 2.87096 R20 2.02576 0.00033 0.00000 0.00027 0.00027 2.02602 R21 2.04535 -0.00034 0.00000 -0.00060 -0.00060 2.04475 R22 2.05026 0.00002 0.00000 0.00000 0.00000 2.05027 R23 2.91484 0.01525 0.00000 0.05315 0.05320 2.96803 R24 2.04524 -0.00070 0.00000 -0.00234 -0.00234 2.04289 R25 2.05080 0.00008 0.00000 0.00092 0.00092 2.05172 A1 1.84540 0.00040 0.00000 0.01754 0.01710 1.86250 A2 2.14563 -0.00059 0.00000 -0.01043 -0.01030 2.13533 A3 2.29194 0.00021 0.00000 -0.00751 -0.00739 2.28456 A4 1.92296 0.00457 0.00000 0.00823 0.00836 1.93132 A5 1.84746 0.00030 0.00000 0.01798 0.01737 1.86483 A6 2.14482 -0.00053 0.00000 -0.00851 -0.00926 2.13556 A7 2.29066 0.00025 0.00000 -0.00804 -0.00876 2.28190 A8 1.89727 -0.00271 0.00000 -0.02451 -0.02416 1.87310 A9 2.06799 0.00336 0.00000 0.01126 0.01062 2.07860 A10 1.66932 0.00097 0.00000 0.03837 0.03915 1.70847 A11 2.24357 -0.00020 0.00000 -0.00010 -0.00026 2.24330 A12 1.86372 -0.00033 0.00000 -0.01129 -0.01253 1.85119 A13 1.54437 -0.00105 0.00000 0.01095 0.01105 1.55542 A14 1.89988 -0.00254 0.00000 -0.02092 -0.02051 1.87937 A15 2.07624 0.00330 0.00000 0.02192 0.02243 2.09866 A16 1.59760 0.00053 0.00000 -0.04207 -0.04203 1.55557 A17 2.24076 -0.00033 0.00000 -0.00428 -0.00527 2.23549 A18 1.88313 -0.00055 0.00000 0.00357 0.00221 1.88534 A19 1.56726 -0.00044 0.00000 0.04162 0.04247 1.60973 A20 2.07742 0.00066 0.00000 0.00501 0.00369 2.08111 A21 2.10414 -0.00310 0.00000 -0.00823 -0.00881 2.09533 A22 2.06505 0.00272 0.00000 0.02035 0.02027 2.08532 A23 1.71267 -0.00050 0.00000 -0.01711 -0.01691 1.69576 A24 1.71383 0.00000 0.00000 0.02216 0.02242 1.73625 A25 1.61622 -0.00113 0.00000 -0.02250 -0.02272 1.59349 A26 2.08369 0.00003 0.00000 -0.00189 -0.00164 2.08205 A27 2.11225 -0.00126 0.00000 0.01361 0.01227 2.12452 A28 2.02446 0.00185 0.00000 -0.00485 -0.00395 2.02050 A29 1.72128 -0.00030 0.00000 -0.00372 -0.00275 1.71853 A30 1.69814 -0.00018 0.00000 0.00134 0.00117 1.69932 A31 1.65643 -0.00143 0.00000 0.01163 0.01054 1.66697 A32 2.09035 0.00018 0.00000 0.00486 0.00476 2.09511 A33 2.07593 -0.00144 0.00000 -0.02300 -0.02376 2.05217 A34 2.04109 0.00204 0.00000 0.01450 0.01540 2.05649 A35 2.07008 0.00036 0.00000 -0.00299 -0.00334 2.06673 A36 2.06741 0.00258 0.00000 0.01165 0.01167 2.07907 A37 2.11603 -0.00277 0.00000 -0.00487 -0.00461 2.11141 A38 1.94665 -0.00202 0.00000 -0.02569 -0.02405 1.92260 A39 1.87311 -0.00172 0.00000 0.00242 0.00268 1.87579 A40 1.95361 0.00190 0.00000 0.00002 -0.00339 1.95023 A41 1.86001 0.00020 0.00000 -0.00162 -0.00227 1.85773 A42 1.94954 0.00063 0.00000 0.00359 0.00379 1.95333 A43 1.87524 0.00093 0.00000 0.02329 0.02477 1.90001 A44 1.96063 0.00203 0.00000 0.00089 -0.00285 1.95777 A45 1.96289 -0.00266 0.00000 -0.01412 -0.01343 1.94946 A46 1.84533 -0.00080 0.00000 -0.01025 -0.00871 1.83663 A47 1.94724 0.00101 0.00000 0.00326 0.00498 1.95222 A48 1.87249 0.00025 0.00000 0.01762 0.01798 1.89047 A49 1.86737 0.00011 0.00000 0.00377 0.00302 1.87039 D1 -0.14704 -0.00027 0.00000 -0.00963 -0.00940 -0.15644 D2 2.97489 0.00053 0.00000 -0.02838 -0.02829 2.94660 D3 0.10214 -0.00041 0.00000 -0.00492 -0.00488 0.09726 D4 2.89242 0.00046 0.00000 -0.01497 -0.01538 2.87704 D5 -1.80917 0.00036 0.00000 0.01004 0.01001 -1.79916 D6 -3.01749 -0.00130 0.00000 0.01604 0.01624 -3.00124 D7 -0.22721 -0.00042 0.00000 0.00599 0.00574 -0.22147 D8 1.35438 -0.00053 0.00000 0.03100 0.03113 1.38552 D9 0.13529 0.00029 0.00000 0.01733 0.01735 0.15264 D10 -2.98489 -0.00076 0.00000 -0.04460 -0.04488 -3.02977 D11 -0.06820 -0.00004 0.00000 -0.01880 -0.01845 -0.08664 D12 -2.83964 -0.00093 0.00000 0.01332 0.01329 -2.82635 D13 1.84932 -0.00062 0.00000 -0.02138 -0.02265 1.82667 D14 3.04949 0.00112 0.00000 0.05040 0.05098 3.10046 D15 0.27804 0.00024 0.00000 0.08252 0.08272 0.36076 D16 -1.31619 0.00054 0.00000 0.04782 0.04677 -1.26941 D17 -0.02073 0.00024 0.00000 0.01460 0.01421 -0.00652 D18 -2.76805 -0.00162 0.00000 0.01955 0.01895 -2.74910 D19 1.69056 -0.00034 0.00000 -0.03900 -0.03927 1.65129 D20 2.70220 0.00214 0.00000 -0.01947 -0.01932 2.68288 D21 -0.04512 0.00028 0.00000 -0.01452 -0.01458 -0.05970 D22 -1.86969 0.00156 0.00000 -0.07308 -0.07280 -1.94249 D23 -1.80371 0.00032 0.00000 -0.01448 -0.01537 -1.81908 D24 1.73216 -0.00154 0.00000 -0.00953 -0.01063 1.72152 D25 -0.09242 -0.00025 0.00000 -0.06808 -0.06885 -0.16127 D26 -0.88594 0.00237 0.00000 0.07945 0.07944 -0.80650 D27 1.23331 0.00227 0.00000 0.07876 0.07892 1.31223 D28 -3.01256 0.00395 0.00000 0.07241 0.07315 -2.93941 D29 1.06001 -0.00026 0.00000 0.06465 0.06472 1.12474 D30 -3.10393 -0.00035 0.00000 0.06396 0.06420 -3.03973 D31 -1.06661 0.00132 0.00000 0.05762 0.05843 -1.00818 D32 -2.95379 -0.00094 0.00000 0.06615 0.06574 -2.88805 D33 -0.83455 -0.00103 0.00000 0.06546 0.06522 -0.76933 D34 1.20277 0.00065 0.00000 0.05911 0.05945 1.26222 D35 1.02857 -0.00243 0.00000 0.02156 0.02162 1.05019 D36 -1.09574 -0.00250 0.00000 0.01708 0.01703 -1.07871 D37 3.12790 -0.00429 0.00000 -0.00017 -0.00099 3.12691 D38 -0.89807 0.00016 0.00000 0.05815 0.05758 -0.84049 D39 -3.02238 0.00009 0.00000 0.05366 0.05300 -2.96938 D40 1.20126 -0.00169 0.00000 0.03641 0.03498 1.23624 D41 3.10490 0.00086 0.00000 0.04424 0.04377 -3.13451 D42 0.98059 0.00079 0.00000 0.03975 0.03919 1.01978 D43 -1.07895 -0.00099 0.00000 0.02250 0.02117 -1.05779 D44 -1.11861 -0.00072 0.00000 -0.02102 -0.02103 -1.13964 D45 -2.93764 -0.00041 0.00000 -0.03615 -0.03665 -2.97429 D46 0.59206 -0.00267 0.00000 -0.05540 -0.05616 0.53590 D47 1.73099 0.00085 0.00000 0.04914 0.04893 1.77992 D48 -0.08804 0.00116 0.00000 0.03401 0.03331 -0.05473 D49 -2.84152 -0.00110 0.00000 0.01476 0.01379 -2.82773 D50 -0.04681 -0.00006 0.00000 -0.00702 -0.00730 -0.05411 D51 2.83885 0.00028 0.00000 0.00827 0.00827 2.84712 D52 -2.90297 -0.00062 0.00000 -0.07088 -0.07199 -2.97496 D53 -0.01730 -0.00028 0.00000 -0.05559 -0.05643 -0.07373 D54 -0.86825 -0.00049 0.00000 0.11821 0.11775 -0.75050 D55 -2.89936 0.00139 0.00000 0.13269 0.13177 -2.76759 D56 1.33041 0.00024 0.00000 0.10286 0.10180 1.43221 D57 -2.63276 0.00101 0.00000 0.15013 0.15016 -2.48260 D58 1.61931 0.00289 0.00000 0.16461 0.16418 1.78349 D59 -0.43410 0.00175 0.00000 0.13477 0.13421 -0.29989 D60 0.88446 -0.00081 0.00000 0.13104 0.13096 1.01542 D61 -1.14665 0.00107 0.00000 0.14552 0.14498 -1.00167 D62 3.08312 -0.00007 0.00000 0.11569 0.11501 -3.08505 D63 1.13875 0.00043 0.00000 -0.00787 -0.00846 1.13029 D64 -1.73950 -0.00075 0.00000 -0.02612 -0.02680 -1.76630 D65 2.94646 0.00009 0.00000 -0.00718 -0.00739 2.93908 D66 0.06821 -0.00109 0.00000 -0.02543 -0.02573 0.04248 D67 -0.61578 0.00265 0.00000 -0.01338 -0.01310 -0.62888 D68 2.78915 0.00148 0.00000 -0.03164 -0.03145 2.75771 D69 -1.08832 -0.00102 0.00000 0.10392 0.10314 -0.98519 D70 1.12593 -0.00016 0.00000 0.09745 0.09664 1.22257 D71 -3.12528 -0.00190 0.00000 0.08847 0.08830 -3.03698 D72 0.70368 -0.00251 0.00000 0.10152 0.10090 0.80459 D73 2.91794 -0.00166 0.00000 0.09505 0.09441 3.01235 D74 -1.33327 -0.00339 0.00000 0.08607 0.08607 -1.24720 D75 -2.84685 -0.00043 0.00000 0.09352 0.09306 -2.75379 D76 -0.63260 0.00043 0.00000 0.08705 0.08656 -0.54604 D77 1.39938 -0.00131 0.00000 0.07807 0.07822 1.47760 D78 -0.17901 -0.00028 0.00000 -0.14988 -0.15066 -0.32968 D79 -2.40163 0.00084 0.00000 -0.13419 -0.13431 -2.53594 D80 1.84161 0.00000 0.00000 -0.15112 -0.15186 1.68975 D81 2.01807 -0.00099 0.00000 -0.18127 -0.18219 1.83588 D82 -0.20454 0.00013 0.00000 -0.16558 -0.16584 -0.37038 D83 -2.24449 -0.00071 0.00000 -0.18251 -0.18339 -2.42788 D84 -2.23115 0.00016 0.00000 -0.16724 -0.16755 -2.39869 D85 1.82943 0.00128 0.00000 -0.15155 -0.15120 1.67823 D86 -0.21052 0.00044 0.00000 -0.16848 -0.16875 -0.37927 Item Value Threshold Converged? Maximum Force 0.027813 0.000450 NO RMS Force 0.003409 0.000300 NO Maximum Displacement 0.319522 0.001800 NO RMS Displacement 0.066397 0.001200 NO Predicted change in Energy=-4.880538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541323 1.182200 -0.307937 2 8 0 -2.096842 0.117910 0.398253 3 6 0 -1.649097 -1.096088 -0.111507 4 6 0 -0.570525 -0.781878 -1.090805 5 6 0 -0.503915 0.605923 -1.203757 6 1 0 -0.287935 -1.520707 -1.805557 7 1 0 -0.110368 1.182101 -2.010189 8 8 0 -2.077998 -2.141820 0.263374 9 8 0 -1.925944 2.302436 -0.179392 10 6 0 0.789256 -0.752896 1.338597 11 6 0 1.186972 -1.388801 0.179776 12 6 0 1.107636 1.357039 0.237136 13 6 0 0.715125 0.661353 1.361174 14 1 0 0.348035 -1.317447 2.136881 15 1 0 1.096213 -2.457472 0.108610 16 1 0 0.891473 2.405493 0.150978 17 1 0 0.159285 1.142313 2.141669 18 6 0 2.160756 -0.740382 -0.796167 19 1 0 1.876710 -0.970546 -1.814571 20 1 0 3.132539 -1.196161 -0.637956 21 6 0 2.280650 0.807199 -0.556474 22 1 0 2.425785 1.347620 -1.481436 23 1 0 3.154137 0.990028 0.061903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392845 0.000000 3 C 2.289278 1.390728 0.000000 4 C 2.326571 2.314424 1.490325 0.000000 5 C 1.486878 2.311279 2.324068 1.393982 0.000000 6 H 3.334599 3.288463 2.214242 1.066112 2.220667 7 H 2.223802 3.298359 3.341081 2.216805 1.066392 8 O 3.415190 2.263831 1.190818 2.440434 3.490029 9 O 1.191380 2.266061 3.410457 3.490104 2.439190 10 C 3.447792 3.157866 2.857647 2.784213 3.159469 11 C 3.780410 3.619578 2.865974 2.252005 2.958409 12 C 2.710103 3.439488 3.706610 3.025660 2.288546 13 C 2.854605 3.021540 3.293468 3.122181 2.840423 14 H 3.974298 3.325734 3.015424 3.398315 3.947789 15 H 4.514125 4.112431 3.072222 2.650326 3.696905 16 H 2.761439 3.771499 4.334104 3.720054 2.649692 17 H 2.982319 3.029688 3.654789 3.831974 3.452452 18 C 4.200010 4.504492 3.887193 2.747441 3.013161 19 H 4.311289 4.676585 3.917589 2.558983 2.919884 20 H 5.254569 5.490623 4.811570 3.753583 4.097735 21 C 3.848360 4.533108 4.389010 3.307549 2.865884 22 H 4.140339 5.049710 4.945005 3.696651 3.034858 23 H 4.713921 5.333526 5.239561 4.282698 3.889830 6 7 8 9 10 6 H 0.000000 7 H 2.716353 0.000000 8 O 2.805455 4.482087 0.000000 9 O 4.465860 2.811278 4.468844 0.000000 10 C 3.411096 3.970882 3.362494 4.360236 0.000000 11 C 2.476751 3.617813 3.351724 4.841950 1.380369 12 C 3.794948 2.562149 4.731909 3.204665 2.401334 13 C 3.974380 3.509801 4.106638 3.470121 1.416370 14 H 3.998574 4.863750 3.174155 4.862063 1.072684 15 H 2.541148 4.380826 3.193620 5.645627 2.124305 16 H 4.542475 2.677876 5.432168 2.838592 3.375841 17 H 4.782496 4.160796 4.395334 3.328872 2.152581 18 C 2.761135 3.213689 4.588430 5.132278 2.537397 19 H 2.233483 2.936092 4.618382 5.276969 3.342513 20 H 3.628811 4.249188 5.371812 6.167553 3.097453 21 C 3.684696 2.823262 5.326038 4.480331 2.872185 22 H 3.961897 2.595968 5.958575 4.641609 3.878528 23 H 4.651780 3.871363 6.101172 5.252415 3.203184 11 12 13 14 15 11 C 0.000000 12 C 2.747584 0.000000 13 C 2.412773 1.378951 0.000000 14 H 2.130532 3.367328 2.156879 0.000000 15 H 1.074876 3.816693 3.382486 2.444036 0.000000 16 H 3.805892 1.073968 2.130187 4.254341 4.867458 17 H 3.363288 2.138392 1.072126 2.466996 4.239059 18 C 1.523538 2.564362 2.951073 3.495959 2.213655 19 H 2.151301 3.196659 3.754695 4.251019 2.553184 20 H 2.119205 3.374144 3.645651 3.932924 2.508962 21 C 2.561370 1.519244 2.479822 3.937421 3.536002 22 H 3.432533 2.165894 3.387883 4.950944 4.332982 23 H 3.089088 2.086521 2.782968 4.183800 4.015282 16 17 18 19 20 16 H 0.000000 17 H 2.468718 0.000000 18 C 3.522030 4.022600 0.000000 19 H 4.028861 4.802662 1.082038 0.000000 20 H 4.314708 4.694147 1.084954 1.735636 0.000000 21 C 2.232677 3.448546 1.570616 2.215029 2.178487 22 H 2.477496 4.278559 2.213501 2.405485 2.771603 23 H 2.670416 3.649350 2.171960 2.999472 2.295581 21 22 23 21 C 0.000000 22 H 1.081052 0.000000 23 H 1.085724 1.743636 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406633 -1.183003 -0.225637 2 8 0 1.983734 -0.067682 0.376884 3 6 0 1.507948 1.103910 -0.202013 4 6 0 0.392384 0.714747 -1.110383 5 6 0 0.329981 -0.677817 -1.118056 6 1 0 0.076259 1.397883 -1.865357 7 1 0 -0.092447 -1.313225 -1.863042 8 8 0 1.945161 2.175859 0.076946 9 8 0 1.803229 -2.289428 -0.030905 10 6 0 -0.867099 0.860654 1.368377 11 6 0 -1.315690 1.407999 0.183220 12 6 0 -1.216769 -1.325845 0.439207 13 6 0 -0.783191 -0.547821 1.491915 14 1 0 -0.397295 1.484023 2.104141 15 1 0 -1.234648 2.468797 0.029925 16 1 0 -0.997687 -2.377083 0.421639 17 1 0 -0.192997 -0.968044 2.282192 18 6 0 -2.324313 0.686132 -0.701515 19 1 0 -2.083444 0.841447 -1.744906 20 1 0 -3.291700 1.149147 -0.537482 21 6 0 -2.424581 -0.839928 -0.343849 22 1 0 -2.603862 -1.447607 -1.219781 23 1 0 -3.270983 -0.979494 0.321675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2259116 0.8884166 0.6714712 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.6218529057 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.15D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.007492 -0.003707 0.005575 Ang= 1.15 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.606398538 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0023 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 -0.002022056 -0.001929916 -0.009226934 2 8 0.001316608 -0.000421926 -0.001680623 3 6 0.007981471 -0.000640797 0.003074734 4 6 -0.007656723 0.026118004 0.000528170 5 6 -0.006398868 -0.023811788 0.007344070 6 1 0.002853827 0.002266434 0.000181393 7 1 0.001874198 -0.001537695 0.001260503 8 8 -0.002204451 -0.001398044 -0.001488222 9 8 0.001856648 0.002441356 0.002586125 10 6 0.006855501 0.008147718 -0.008412092 11 6 -0.002970544 0.006607087 0.007054965 12 6 -0.000229705 -0.008028100 0.009961673 13 6 0.000097434 -0.007480379 -0.011624915 14 1 -0.001056098 0.000180020 -0.001449251 15 1 -0.001321336 0.000637465 0.000642916 16 1 0.000429708 -0.000518137 0.001045023 17 1 -0.000179560 0.000191314 -0.000647688 18 6 0.000823001 0.005265932 0.002883611 19 1 0.001250140 0.001729849 -0.000067879 20 1 0.000631023 0.001545507 0.000883802 21 6 -0.001394437 -0.006801243 0.000474991 22 1 -0.001724464 -0.001872012 -0.001385722 23 1 0.001188683 -0.000690648 -0.001938650 ------------------------------------------------------------------- Cartesian Forces: Max 0.026118004 RMS 0.005868740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022828934 RMS 0.002953561 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 --- -0.07029 -0.00515 0.00419 0.00543 0.00998 Eigenvalues --- 0.01176 0.01229 0.01682 0.02186 0.02248 Eigenvalues --- 0.02603 0.02815 0.03338 0.03367 0.03486 Eigenvalues --- 0.04679 0.04909 0.05185 0.05607 0.06492 Eigenvalues --- 0.07096 0.07269 0.07578 0.07770 0.08259 Eigenvalues --- 0.08445 0.09195 0.09413 0.10654 0.10865 Eigenvalues --- 0.11219 0.12725 0.12786 0.14271 0.15463 Eigenvalues --- 0.15876 0.19627 0.20230 0.23528 0.24337 Eigenvalues --- 0.24679 0.24974 0.25452 0.28341 0.29335 Eigenvalues --- 0.30060 0.31049 0.32006 0.35508 0.35512 Eigenvalues --- 0.35777 0.35794 0.35804 0.35812 0.36025 Eigenvalues --- 0.36046 0.37107 0.37125 0.39638 0.58491 Eigenvalues --- 0.60541 1.10350 1.116571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R13 R7 R12 1 0.53395 0.52922 0.25793 -0.16137 -0.15605 R17 D46 D20 D7 D59 1 -0.15353 -0.14183 0.13542 0.12960 0.11910 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07085 -0.00398 0.00489 -0.07029 2 R2 -0.00365 0.00720 -0.00076 -0.00515 3 R3 -0.00010 -0.01025 -0.00001 0.00419 4 R4 0.07355 -0.00370 -0.00067 0.00543 5 R5 0.00042 0.00606 0.00031 0.00998 6 R6 -0.00007 -0.01053 0.00147 0.01176 7 R7 -0.00620 -0.16137 0.00330 0.01229 8 R8 0.00079 -0.00142 -0.00135 0.01682 9 R9 -0.41063 0.52922 0.00014 0.02186 10 R10 0.00077 -0.00138 0.00031 0.02248 11 R11 -0.40062 0.53395 0.00004 0.02603 12 R12 0.00622 -0.15605 0.00059 0.02815 13 R13 -0.25861 0.25793 -0.00251 0.03338 14 R14 -0.00009 0.00194 -0.00390 0.03367 15 R15 0.00024 0.00050 0.00122 0.03486 16 R16 -0.01414 -0.00733 0.00207 0.04679 17 R17 0.00510 -0.15353 -0.00003 0.04909 18 R18 0.00029 0.00013 -0.00087 0.05185 19 R19 -0.02435 -0.00213 -0.00128 0.05607 20 R20 -0.00006 0.00145 -0.00215 0.06492 21 R21 0.00010 0.00075 -0.00102 0.07096 22 R22 -0.00017 0.00019 -0.00048 0.07269 23 R23 -0.07362 0.02610 -0.00085 0.07578 24 R24 0.00015 0.00022 0.00108 0.07770 25 R25 -0.00021 0.00045 -0.00034 0.08259 26 A1 -0.07941 0.01105 -0.00153 0.08445 27 A2 0.06903 -0.02256 -0.00063 0.09195 28 A3 0.01472 0.00959 0.00038 0.09413 29 A4 0.04414 -0.04287 0.00098 0.10654 30 A5 -0.07607 0.00968 -0.00183 0.10865 31 A6 0.06367 -0.02143 -0.00032 0.11219 32 A7 0.00778 0.01254 0.00071 0.12725 33 A8 0.03121 0.01701 0.00129 0.12786 34 A9 -0.14229 0.01212 -0.00068 0.14271 35 A10 0.04568 -0.04978 -0.00019 0.15463 36 A11 0.06971 0.02142 -0.00300 0.15876 37 A12 0.02481 -0.00281 0.00143 0.19627 38 A13 0.01013 -0.06041 0.00226 0.20230 39 A14 0.04036 0.01543 0.00490 0.23528 40 A15 -0.14361 0.00911 0.00461 0.24337 41 A16 0.03296 -0.05249 -0.00189 0.24679 42 A17 0.06539 0.02138 0.00009 0.24974 43 A18 0.04150 -0.00147 0.00004 0.25452 44 A19 -0.00282 -0.06077 -0.00015 0.28341 45 A20 0.06092 0.00852 0.00096 0.29335 46 A21 -0.01019 0.00248 0.00718 0.30060 47 A22 -0.05348 0.00000 -0.02105 0.31049 48 A23 0.01596 -0.04604 -0.01903 0.32006 49 A24 0.03042 -0.02158 -0.00053 0.35508 50 A25 0.03191 -0.06675 -0.00167 0.35512 51 A26 0.06280 0.00368 -0.00006 0.35777 52 A27 -0.12870 0.03432 -0.00167 0.35794 53 A28 0.03575 0.01036 0.00023 0.35804 54 A29 0.01071 -0.04953 -0.00250 0.35812 55 A30 0.04796 -0.02365 0.00010 0.36025 56 A31 0.01887 -0.06227 0.00101 0.36046 57 A32 0.05931 0.00788 -0.00056 0.37107 58 A33 -0.12821 0.03907 -0.00271 0.37125 59 A34 0.03564 0.00986 -0.01526 0.39638 60 A35 0.05986 0.00485 -0.00085 0.58491 61 A36 -0.05222 -0.00316 -0.01121 0.60541 62 A37 -0.01134 0.00132 -0.00031 1.10350 63 A38 0.02154 0.00753 0.00221 1.11657 64 A39 0.00994 -0.00959 0.000001000.00000 65 A40 0.02608 0.01293 0.000001000.00000 66 A41 -0.00032 -0.00196 0.000001000.00000 67 A42 -0.04564 -0.00434 0.000001000.00000 68 A43 -0.01123 -0.00582 0.000001000.00000 69 A44 0.01632 0.03111 0.000001000.00000 70 A45 0.01620 0.00022 0.000001000.00000 71 A46 0.02246 -0.01241 0.000001000.00000 72 A47 -0.03837 -0.01093 0.000001000.00000 73 A48 -0.01219 -0.00925 0.000001000.00000 74 A49 -0.00240 -0.00074 0.000001000.00000 75 D1 -0.22484 0.06385 0.000001000.00000 76 D2 -0.11998 0.01781 0.000001000.00000 77 D3 0.13035 -0.04125 0.000001000.00000 78 D4 0.05691 0.07716 0.000001000.00000 79 D5 0.07201 -0.02373 0.000001000.00000 80 D6 0.01180 0.01119 0.000001000.00000 81 D7 -0.06164 0.12960 0.000001000.00000 82 D8 -0.04654 0.02871 0.000001000.00000 83 D9 0.22630 -0.05736 0.000001000.00000 84 D10 0.12015 -0.03857 0.000001000.00000 85 D11 -0.13289 0.02387 0.000001000.00000 86 D12 -0.06758 -0.08969 0.000001000.00000 87 D13 -0.08069 0.00629 0.000001000.00000 88 D14 -0.01605 0.00402 0.000001000.00000 89 D15 0.04926 -0.10954 0.000001000.00000 90 D16 0.03615 -0.01355 0.000001000.00000 91 D17 0.00097 0.01064 0.000001000.00000 92 D18 0.13969 -0.11645 0.000001000.00000 93 D19 0.06624 -0.04255 0.000001000.00000 94 D20 -0.13910 0.13542 0.000001000.00000 95 D21 -0.00039 0.00833 0.000001000.00000 96 D22 -0.07383 0.08223 0.000001000.00000 97 D23 -0.07121 0.06074 0.000001000.00000 98 D24 0.06750 -0.06634 0.000001000.00000 99 D25 -0.00595 0.00755 0.000001000.00000 100 D26 -0.14728 0.01992 0.000001000.00000 101 D27 -0.06979 0.00585 0.000001000.00000 102 D28 -0.02373 0.00088 0.000001000.00000 103 D29 -0.09102 0.01951 0.000001000.00000 104 D30 -0.01353 0.00544 0.000001000.00000 105 D31 0.03253 0.00047 0.000001000.00000 106 D32 -0.00764 0.01972 0.000001000.00000 107 D33 0.06985 0.00565 0.000001000.00000 108 D34 0.11590 0.00068 0.000001000.00000 109 D35 0.13917 -0.01444 0.000001000.00000 110 D36 0.06255 -0.00443 0.000001000.00000 111 D37 0.01349 0.00231 0.000001000.00000 112 D38 0.08163 -0.01287 0.000001000.00000 113 D39 0.00501 -0.00287 0.000001000.00000 114 D40 -0.04405 0.00388 0.000001000.00000 115 D41 -0.00338 -0.00753 0.000001000.00000 116 D42 -0.07999 0.00248 0.000001000.00000 117 D43 -0.12905 0.00922 0.000001000.00000 118 D44 0.06271 -0.03965 0.000001000.00000 119 D45 -0.00071 0.01311 0.000001000.00000 120 D46 0.08624 -0.14183 0.000001000.00000 121 D47 0.04189 0.01650 0.000001000.00000 122 D48 -0.02153 0.06927 0.000001000.00000 123 D49 0.06542 -0.08567 0.000001000.00000 124 D50 0.00571 0.01340 0.000001000.00000 125 D51 -0.01263 0.02732 0.000001000.00000 126 D52 0.02095 -0.04275 0.000001000.00000 127 D53 0.00261 -0.02882 0.000001000.00000 128 D54 -0.02601 0.01748 0.000001000.00000 129 D55 -0.04247 0.02121 0.000001000.00000 130 D56 -0.05030 0.02686 0.000001000.00000 131 D57 -0.04908 0.10972 0.000001000.00000 132 D58 -0.06554 0.11345 0.000001000.00000 133 D59 -0.07337 0.11910 0.000001000.00000 134 D60 0.02804 -0.03854 0.000001000.00000 135 D61 0.01158 -0.03481 0.000001000.00000 136 D62 0.00375 -0.02916 0.000001000.00000 137 D63 -0.08417 0.02513 0.000001000.00000 138 D64 -0.05989 0.01157 0.000001000.00000 139 D65 -0.00284 -0.03200 0.000001000.00000 140 D66 0.02144 -0.04557 0.000001000.00000 141 D67 -0.07979 0.11504 0.000001000.00000 142 D68 -0.05551 0.10147 0.000001000.00000 143 D69 0.05517 -0.02800 0.000001000.00000 144 D70 0.02967 -0.01771 0.000001000.00000 145 D71 0.04778 -0.02562 0.000001000.00000 146 D72 0.05040 -0.11115 0.000001000.00000 147 D73 0.02489 -0.10086 0.000001000.00000 148 D74 0.04301 -0.10876 0.000001000.00000 149 D75 -0.01775 0.03189 0.000001000.00000 150 D76 -0.04325 0.04218 0.000001000.00000 151 D77 -0.02513 0.03427 0.000001000.00000 152 D78 0.00035 -0.00420 0.000001000.00000 153 D79 -0.00367 -0.02059 0.000001000.00000 154 D80 0.02945 -0.00745 0.000001000.00000 155 D81 0.01399 0.01219 0.000001000.00000 156 D82 0.00997 -0.00420 0.000001000.00000 157 D83 0.04309 0.00894 0.000001000.00000 158 D84 -0.02055 0.00354 0.000001000.00000 159 D85 -0.02457 -0.01285 0.000001000.00000 160 D86 0.00855 0.00029 0.000001000.00000 RFO step: Lambda0=3.379017783D-04 Lambda=-6.13924249D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07582106 RMS(Int)= 0.00298221 Iteration 2 RMS(Cart)= 0.00373002 RMS(Int)= 0.00096399 Iteration 3 RMS(Cart)= 0.00000741 RMS(Int)= 0.00096396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63210 -0.00209 0.00000 -0.00054 0.00024 2.63233 R2 2.80979 -0.00387 0.00000 -0.01693 -0.01691 2.79288 R3 2.25138 0.00198 0.00000 0.00304 0.00304 2.25442 R4 2.62809 -0.00285 0.00000 -0.00417 -0.00372 2.62438 R5 2.81631 -0.00321 0.00000 -0.00961 -0.01011 2.80620 R6 2.25032 0.00155 0.00000 0.00205 0.00205 2.25237 R7 2.63424 -0.02283 0.00000 -0.07512 -0.07598 2.55826 R8 2.01466 -0.00094 0.00000 -0.00262 -0.00262 2.01204 R9 4.25567 0.00015 0.00000 -0.05920 -0.05892 4.19675 R10 2.01519 -0.00109 0.00000 -0.00313 -0.00313 2.01206 R11 4.32473 0.00034 0.00000 -0.03140 -0.03190 4.29282 R12 2.60852 -0.01163 0.00000 -0.03369 -0.03359 2.57493 R13 2.67655 -0.01171 0.00000 -0.06822 -0.06799 2.60856 R14 2.02708 -0.00074 0.00000 -0.00254 -0.00254 2.02454 R15 2.03122 -0.00056 0.00000 -0.00235 -0.00235 2.02888 R16 2.87907 -0.00221 0.00000 -0.00628 -0.00638 2.87269 R17 2.60584 -0.01220 0.00000 -0.04038 -0.04038 2.56546 R18 2.02950 -0.00068 0.00000 -0.00352 -0.00352 2.02598 R19 2.87096 -0.00146 0.00000 -0.00069 -0.00082 2.87014 R20 2.02602 -0.00029 0.00000 -0.00095 -0.00095 2.02507 R21 2.04475 -0.00063 0.00000 -0.00238 -0.00238 2.04238 R22 2.05027 0.00004 0.00000 0.00030 0.00030 2.05056 R23 2.96803 -0.01361 0.00000 -0.05887 -0.05848 2.90956 R24 2.04289 0.00002 0.00000 -0.00042 -0.00042 2.04247 R25 2.05172 -0.00026 0.00000 -0.00038 -0.00038 2.05134 A1 1.86250 -0.00125 0.00000 -0.00967 -0.01194 1.85056 A2 2.13533 0.00086 0.00000 0.01016 0.00668 2.14201 A3 2.28456 0.00048 0.00000 0.00488 0.00157 2.28613 A4 1.93132 -0.00317 0.00000 -0.00348 -0.00180 1.92952 A5 1.86483 -0.00159 0.00000 -0.01029 -0.01321 1.85162 A6 2.13556 0.00102 0.00000 0.01134 0.00863 2.14419 A7 2.28190 0.00065 0.00000 0.00439 0.00172 2.28362 A8 1.87310 0.00324 0.00000 0.01548 0.01579 1.88889 A9 2.07860 -0.00081 0.00000 0.00903 0.00928 2.08789 A10 1.70847 -0.00197 0.00000 0.02123 0.02166 1.73013 A11 2.24330 -0.00180 0.00000 -0.02042 -0.02087 2.22243 A12 1.85119 0.00055 0.00000 -0.00852 -0.01067 1.84052 A13 1.55542 -0.00035 0.00000 -0.01719 -0.01651 1.53891 A14 1.87937 0.00278 0.00000 0.01180 0.01162 1.89099 A15 2.09866 -0.00154 0.00000 -0.00468 -0.00470 2.09396 A16 1.55557 -0.00014 0.00000 0.00009 0.00169 1.55727 A17 2.23549 -0.00105 0.00000 -0.01201 -0.01178 2.22371 A18 1.88534 -0.00017 0.00000 -0.00208 -0.00429 1.88105 A19 1.60973 -0.00023 0.00000 0.01343 0.01399 1.62372 A20 2.08111 0.00070 0.00000 0.00444 0.00250 2.08361 A21 2.09533 -0.00083 0.00000 -0.01884 -0.01863 2.07670 A22 2.08532 -0.00006 0.00000 0.00148 0.00117 2.08649 A23 1.69576 -0.00233 0.00000 -0.00886 -0.00879 1.68697 A24 1.73625 -0.00024 0.00000 0.01933 0.01994 1.75619 A25 1.59349 0.00243 0.00000 0.01029 0.00914 1.60263 A26 2.08205 0.00052 0.00000 -0.01052 -0.01034 2.07171 A27 2.12452 0.00053 0.00000 -0.00226 -0.00310 2.12142 A28 2.02050 -0.00097 0.00000 0.00589 0.00648 2.02698 A29 1.71853 -0.00263 0.00000 -0.01734 -0.01753 1.70100 A30 1.69932 0.00001 0.00000 0.00668 0.00730 1.70661 A31 1.66697 0.00228 0.00000 0.02482 0.02386 1.69083 A32 2.09511 0.00042 0.00000 -0.00090 -0.00064 2.09447 A33 2.05217 0.00109 0.00000 -0.01628 -0.01711 2.03506 A34 2.05649 -0.00135 0.00000 0.01153 0.01211 2.06859 A35 2.06673 0.00021 0.00000 -0.00214 -0.00387 2.06287 A36 2.07907 0.00052 0.00000 0.01346 0.01372 2.09279 A37 2.11141 -0.00063 0.00000 0.00071 0.00074 2.11215 A38 1.92260 0.00094 0.00000 -0.00494 -0.00571 1.91689 A39 1.87579 0.00165 0.00000 0.03401 0.03561 1.91141 A40 1.95023 -0.00121 0.00000 -0.02230 -0.02513 1.92510 A41 1.85773 0.00015 0.00000 0.00625 0.00589 1.86363 A42 1.95333 -0.00084 0.00000 -0.02100 -0.02050 1.93283 A43 1.90001 -0.00054 0.00000 0.01215 0.01295 1.91296 A44 1.95777 -0.00101 0.00000 -0.01282 -0.01615 1.94162 A45 1.94946 0.00122 0.00000 -0.00212 -0.00075 1.94871 A46 1.83663 0.00118 0.00000 0.02371 0.02379 1.86042 A47 1.95222 -0.00109 0.00000 -0.01942 -0.01925 1.93298 A48 1.89047 -0.00027 0.00000 0.00489 0.00647 1.89694 A49 1.87039 0.00013 0.00000 0.01007 0.00957 1.87996 D1 -0.15644 -0.00007 0.00000 0.00255 0.00361 -0.15284 D2 2.94660 0.00223 0.00000 0.13266 0.13365 3.08025 D3 0.09726 0.00117 0.00000 0.04833 0.04759 0.14485 D4 2.87704 0.00149 0.00000 0.03384 0.03335 2.91038 D5 -1.79916 0.00114 0.00000 0.04941 0.05045 -1.74871 D6 -3.00124 -0.00140 0.00000 -0.09722 -0.09750 -3.09874 D7 -0.22147 -0.00108 0.00000 -0.11171 -0.11174 -0.33321 D8 1.38552 -0.00143 0.00000 -0.09613 -0.09463 1.29088 D9 0.15264 -0.00073 0.00000 -0.04867 -0.04821 0.10443 D10 -3.02977 0.00106 0.00000 0.07617 0.07642 -2.95334 D11 -0.08664 0.00096 0.00000 0.07717 0.07723 -0.00941 D12 -2.82635 -0.00001 0.00000 0.07372 0.07340 -2.75295 D13 1.82667 0.00164 0.00000 0.08005 0.07850 1.90517 D14 3.10046 -0.00103 0.00000 -0.06219 -0.06138 3.03908 D15 0.36076 -0.00201 0.00000 -0.06564 -0.06521 0.29554 D16 -1.26941 -0.00035 0.00000 -0.05931 -0.06011 -1.32952 D17 -0.00652 -0.00130 0.00000 -0.07572 -0.07597 -0.08249 D18 -2.74910 -0.00162 0.00000 -0.06240 -0.06290 -2.81201 D19 1.65129 -0.00052 0.00000 -0.07216 -0.07151 1.57978 D20 2.68288 0.00029 0.00000 -0.06143 -0.06140 2.62148 D21 -0.05970 -0.00004 0.00000 -0.04811 -0.04833 -0.10803 D22 -1.94249 0.00107 0.00000 -0.05787 -0.05694 -1.99943 D23 -1.81908 -0.00053 0.00000 -0.10177 -0.10173 -1.92081 D24 1.72152 -0.00086 0.00000 -0.08844 -0.08866 1.63286 D25 -0.16127 0.00024 0.00000 -0.09821 -0.09727 -0.25854 D26 -0.80650 -0.00240 0.00000 0.05838 0.05846 -0.74803 D27 1.31223 -0.00255 0.00000 0.04981 0.05015 1.36237 D28 -2.93941 -0.00308 0.00000 0.05994 0.06110 -2.87831 D29 1.12474 0.00051 0.00000 0.08043 0.08035 1.20509 D30 -3.03973 0.00035 0.00000 0.07185 0.07203 -2.96769 D31 -1.00818 -0.00018 0.00000 0.08198 0.08298 -0.92519 D32 -2.88805 -0.00141 0.00000 0.05055 0.05044 -2.83761 D33 -0.76933 -0.00156 0.00000 0.04198 0.04212 -0.72721 D34 1.26222 -0.00210 0.00000 0.05211 0.05307 1.31529 D35 1.05019 0.00216 0.00000 0.09094 0.09129 1.14148 D36 -1.07871 0.00237 0.00000 0.09441 0.09442 -0.98429 D37 3.12691 0.00329 0.00000 0.07639 0.07539 -3.08088 D38 -0.84049 -0.00071 0.00000 0.07865 0.07887 -0.76162 D39 -2.96938 -0.00050 0.00000 0.08212 0.08200 -2.88739 D40 1.23624 0.00042 0.00000 0.06410 0.06297 1.29920 D41 -3.13451 0.00061 0.00000 0.08633 0.08680 -3.04771 D42 1.01978 0.00082 0.00000 0.08981 0.08993 1.10971 D43 -1.05779 0.00174 0.00000 0.07178 0.07090 -0.98689 D44 -1.13964 -0.00055 0.00000 0.04574 0.04688 -1.09276 D45 -2.97429 0.00102 0.00000 0.03133 0.03166 -2.94263 D46 0.53590 0.00098 0.00000 0.05194 0.05161 0.58751 D47 1.77992 -0.00155 0.00000 -0.02005 -0.01876 1.76116 D48 -0.05473 0.00002 0.00000 -0.03446 -0.03398 -0.08871 D49 -2.82773 -0.00003 0.00000 -0.01385 -0.01404 -2.84176 D50 -0.05411 -0.00069 0.00000 -0.10379 -0.10355 -0.15766 D51 2.84712 -0.00031 0.00000 -0.04902 -0.04878 2.79834 D52 -2.97496 0.00041 0.00000 -0.03577 -0.03499 -3.00995 D53 -0.07373 0.00079 0.00000 0.01900 0.01978 -0.05395 D54 -0.75050 0.00009 0.00000 0.12115 0.12117 -0.62933 D55 -2.76759 -0.00150 0.00000 0.09736 0.09692 -2.67067 D56 1.43221 -0.00117 0.00000 0.07394 0.07355 1.50577 D57 -2.48260 0.00125 0.00000 0.12543 0.12620 -2.35639 D58 1.78349 -0.00034 0.00000 0.10164 0.10196 1.88545 D59 -0.29989 -0.00002 0.00000 0.07822 0.07859 -0.22130 D60 1.01542 0.00092 0.00000 0.14855 0.14895 1.16437 D61 -1.00167 -0.00067 0.00000 0.12475 0.12470 -0.87697 D62 -3.08505 -0.00035 0.00000 0.10134 0.10134 -2.98372 D63 1.13029 0.00196 0.00000 0.05011 0.04941 1.17971 D64 -1.76630 0.00141 0.00000 -0.00752 -0.00784 -1.77415 D65 2.93908 0.00043 0.00000 0.04686 0.04690 2.98598 D66 0.04248 -0.00012 0.00000 -0.01077 -0.01036 0.03212 D67 -0.62888 0.00053 0.00000 0.03522 0.03578 -0.59310 D68 2.75771 -0.00003 0.00000 -0.02241 -0.02147 2.73623 D69 -0.98519 0.00100 0.00000 0.10308 0.10445 -0.88073 D70 1.22257 -0.00030 0.00000 0.06511 0.06595 1.28852 D71 -3.03698 0.00114 0.00000 0.08962 0.09098 -2.94600 D72 0.80459 -0.00052 0.00000 0.09348 0.09364 0.89822 D73 3.01235 -0.00182 0.00000 0.05550 0.05514 3.06748 D74 -1.24720 -0.00038 0.00000 0.08001 0.08016 -1.16704 D75 -2.75379 0.00000 0.00000 0.07921 0.07967 -2.67413 D76 -0.54604 -0.00130 0.00000 0.04124 0.04117 -0.50487 D77 1.47760 0.00014 0.00000 0.06574 0.06620 1.54379 D78 -0.32968 0.00102 0.00000 -0.13310 -0.13160 -0.46128 D79 -2.53594 0.00107 0.00000 -0.10443 -0.10346 -2.63940 D80 1.68975 0.00172 0.00000 -0.10846 -0.10788 1.58186 D81 1.83588 0.00071 0.00000 -0.17227 -0.17147 1.66442 D82 -0.37038 0.00076 0.00000 -0.14359 -0.14332 -0.51371 D83 -2.42788 0.00141 0.00000 -0.14762 -0.14775 -2.57563 D84 -2.39869 0.00006 0.00000 -0.16938 -0.16840 -2.56709 D85 1.67823 0.00011 0.00000 -0.14071 -0.14026 1.53797 D86 -0.37927 0.00075 0.00000 -0.14474 -0.14469 -0.52395 Item Value Threshold Converged? Maximum Force 0.022829 0.000450 NO RMS Force 0.002954 0.000300 NO Maximum Displacement 0.319453 0.001800 NO RMS Displacement 0.076095 0.001200 NO Predicted change in Energy=-4.797239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539231 1.192231 -0.405840 2 8 0 -2.103621 0.187468 0.376646 3 6 0 -1.628649 -1.058219 -0.012355 4 6 0 -0.579756 -0.798987 -1.031066 5 6 0 -0.484778 0.539565 -1.209844 6 1 0 -0.320052 -1.563241 -1.725410 7 1 0 -0.051637 1.052653 -2.036154 8 8 0 -2.100512 -2.080835 0.377816 9 8 0 -1.842341 2.340981 -0.297603 10 6 0 0.833155 -0.755504 1.312438 11 6 0 1.210557 -1.366202 0.154304 12 6 0 1.070108 1.325376 0.247992 13 6 0 0.669215 0.614959 1.333177 14 1 0 0.416260 -1.349446 2.100602 15 1 0 1.156400 -2.436806 0.094587 16 1 0 0.828787 2.367058 0.170080 17 1 0 0.085876 1.071655 2.107464 18 6 0 2.141882 -0.686490 -0.836409 19 1 0 1.762839 -0.811175 -1.840831 20 1 0 3.114834 -1.166037 -0.807003 21 6 0 2.291187 0.806565 -0.491327 22 1 0 2.495435 1.386498 -1.380233 23 1 0 3.134668 0.925347 0.181566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392971 0.000000 3 C 2.286341 1.388761 0.000000 4 C 2.297053 2.297153 1.484975 0.000000 5 C 1.477927 2.293812 2.301160 1.353774 0.000000 6 H 3.289421 3.265691 2.214053 1.064727 2.171344 7 H 2.211412 3.283411 3.322426 2.172023 1.064734 8 O 3.412054 2.268306 1.191902 2.437372 3.463778 9 O 1.192986 2.271672 3.417834 3.462873 2.433158 10 C 3.517722 3.223283 2.811972 2.736826 3.126669 11 C 3.797457 3.667029 2.860720 2.220824 2.892578 12 C 2.693302 3.374010 3.610069 2.978416 2.271664 13 C 2.869609 2.964172 3.144862 3.024701 2.793625 14 H 4.070175 3.418177 2.954836 3.332027 3.916541 15 H 4.548270 4.194533 3.109410 2.638898 3.640575 16 H 2.705441 3.659549 4.219573 3.667505 2.639958 17 H 2.995364 2.927697 3.459709 3.713858 3.407829 18 C 4.155188 4.501067 3.877390 2.730909 2.922672 19 H 4.120256 4.567713 3.860900 2.478633 2.697114 20 H 5.232847 5.519536 4.810792 3.719533 4.003570 21 C 3.850734 4.522278 4.367144 3.333382 2.879851 22 H 4.155203 5.067110 4.985559 3.788808 3.102901 23 H 4.718221 5.293599 5.163461 4.270920 3.896825 6 7 8 9 10 6 H 0.000000 7 H 2.647926 0.000000 8 O 2.803836 4.454648 0.000000 9 O 4.427069 2.808731 4.480547 0.000000 10 C 3.348260 3.907090 3.352077 4.397582 0.000000 11 C 2.432060 3.498871 3.394678 4.823651 1.362592 12 C 3.764435 2.559299 4.655315 3.132330 2.349309 13 C 3.883061 3.473268 3.981383 3.456372 1.380390 14 H 3.902081 4.806429 3.136410 4.946910 1.071341 15 H 2.501082 4.263301 3.288526 5.654512 2.101053 16 H 4.512202 2.714825 5.329888 2.711888 3.324965 17 H 4.668873 4.145943 4.208345 3.333701 2.128145 18 C 2.760459 3.045576 4.627791 5.032885 2.516958 19 H 2.217513 2.608511 4.632484 5.031398 3.287935 20 H 3.577665 4.057085 5.425909 6.093624 3.141119 21 C 3.735976 2.817069 5.327242 4.413391 2.796334 22 H 4.092319 2.651275 6.019623 4.571589 3.821233 23 H 4.665268 3.884203 6.040096 5.196561 3.066121 11 12 13 14 15 11 C 0.000000 12 C 2.696867 0.000000 13 C 2.368078 1.357584 0.000000 14 H 2.102205 3.318789 2.124104 0.000000 15 H 1.073635 3.766297 3.329373 2.398803 0.000000 16 H 3.752763 1.072105 2.109054 4.208266 4.815614 17 H 3.320073 2.119133 1.071623 2.443549 4.184135 18 C 1.520160 2.524328 2.927393 3.470349 2.213941 19 H 2.143277 3.067231 3.647493 4.199751 2.599286 20 H 2.142533 3.391321 3.705857 3.971160 2.502635 21 C 2.511079 1.518812 2.448739 3.857698 3.485756 22 H 3.403391 2.164811 3.360498 4.891275 4.311121 23 H 2.992347 2.104006 2.738797 4.030772 3.901946 16 17 18 19 20 16 H 0.000000 17 H 2.446108 0.000000 18 C 3.472953 3.998078 0.000000 19 H 3.875227 4.684687 1.080779 0.000000 20 H 4.320124 4.761929 1.085111 1.738568 0.000000 21 C 2.238574 3.418682 1.539672 2.171957 2.160835 22 H 2.478444 4.250780 2.172102 2.361909 2.688435 23 H 2.719513 3.609103 2.149400 2.997919 2.313342 21 22 23 21 C 0.000000 22 H 1.080830 0.000000 23 H 1.085520 1.749427 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416931 -1.190339 -0.262222 2 8 0 1.996438 -0.088095 0.361957 3 6 0 1.484565 1.092710 -0.159909 4 6 0 0.398532 0.694424 -1.091065 5 6 0 0.318865 -0.656997 -1.095327 6 1 0 0.097100 1.361502 -1.864233 7 1 0 -0.139694 -1.275601 -1.830658 8 8 0 1.954930 2.161889 0.077247 9 8 0 1.743732 -2.312547 -0.023335 10 6 0 -0.914196 0.931926 1.298612 11 6 0 -1.350000 1.386578 0.090297 12 6 0 -1.160150 -1.269640 0.516393 13 6 0 -0.726324 -0.422884 1.484811 14 1 0 -0.474833 1.625707 1.986652 15 1 0 -1.316543 2.441541 -0.106239 16 1 0 -0.904674 -2.309948 0.559992 17 1 0 -0.103457 -0.771043 2.284308 18 6 0 -2.310286 0.576133 -0.765224 19 1 0 -1.975748 0.576915 -1.792924 20 1 0 -3.289146 1.044293 -0.754097 21 6 0 -2.419698 -0.862791 -0.228458 22 1 0 -2.651081 -1.552989 -1.027383 23 1 0 -3.232165 -0.905076 0.490196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2492255 0.9004080 0.6795956 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.2351297590 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 0.016644 -0.001013 -0.001076 Ang= 1.91 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603763195 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011545215 0.006588034 0.010387717 2 8 -0.002755631 0.000010486 0.002872525 3 6 -0.010463749 -0.003467480 -0.013884163 4 6 -0.000064754 -0.013936856 0.002203836 5 6 -0.006935865 0.013115207 -0.005375122 6 1 0.002683920 -0.001134829 0.001196104 7 1 0.001113752 -0.000183985 -0.000248329 8 8 0.004108758 0.001429518 0.004791091 9 8 -0.005145284 -0.002298029 -0.003431365 10 6 -0.006090581 -0.014098585 0.007885791 11 6 0.008274754 -0.010100197 -0.005749190 12 6 0.006983458 0.007994831 -0.002323468 13 6 -0.000851585 0.014918056 0.010143946 14 1 -0.000677170 -0.000541846 0.000987005 15 1 -0.000899655 -0.000553650 -0.000641762 16 1 0.000157838 0.000382174 -0.000647289 17 1 -0.000982750 -0.000255884 -0.000435528 18 6 -0.001206204 -0.001206675 -0.002664632 19 1 0.003144168 -0.000969709 -0.001527624 20 1 -0.000762339 -0.000017688 0.002716499 21 6 -0.000597059 0.002632431 -0.005117508 22 1 -0.000352764 0.000541084 -0.000596290 23 1 -0.000226475 0.001153592 -0.000542244 ------------------------------------------------------------------- Cartesian Forces: Max 0.014918056 RMS 0.005617605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017464929 RMS 0.002704960 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06958 -0.00205 0.00419 0.00548 0.01004 Eigenvalues --- 0.01193 0.01551 0.01861 0.02207 0.02285 Eigenvalues --- 0.02616 0.02826 0.03415 0.03627 0.03713 Eigenvalues --- 0.04653 0.04926 0.05263 0.05624 0.06468 Eigenvalues --- 0.07071 0.07154 0.07535 0.07717 0.07973 Eigenvalues --- 0.08279 0.09184 0.09381 0.10521 0.10731 Eigenvalues --- 0.11103 0.12597 0.12884 0.14240 0.15386 Eigenvalues --- 0.15920 0.19413 0.20331 0.23403 0.24154 Eigenvalues --- 0.24616 0.24873 0.25394 0.28214 0.29347 Eigenvalues --- 0.30120 0.31362 0.33123 0.35509 0.35521 Eigenvalues --- 0.35777 0.35800 0.35804 0.35822 0.36025 Eigenvalues --- 0.36049 0.37108 0.37145 0.39971 0.58489 Eigenvalues --- 0.60800 1.10350 1.116601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R13 R7 R12 1 0.53400 0.52637 0.25317 -0.16545 -0.15857 R17 D46 D20 D59 D7 1 -0.15653 -0.14204 0.13114 0.12216 0.12177 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06968 -0.00422 0.00350 -0.06958 2 R2 -0.00299 0.00690 0.00221 -0.00205 3 R3 -0.00020 -0.01007 0.00022 0.00419 4 R4 0.07274 -0.00429 0.00018 0.00548 5 R5 0.00110 0.00625 0.00004 0.01004 6 R6 -0.00014 -0.01040 -0.00096 0.01193 7 R7 -0.00338 -0.16545 0.00313 0.01551 8 R8 0.00093 -0.00159 -0.00446 0.01861 9 R9 -0.40949 0.52637 -0.00118 0.02207 10 R10 0.00093 -0.00154 -0.00055 0.02285 11 R11 -0.40107 0.53400 -0.00024 0.02616 12 R12 0.00696 -0.15857 0.00197 0.02826 13 R13 -0.25624 0.25317 -0.00135 0.03415 14 R14 -0.00002 0.00167 0.00205 0.03627 15 R15 0.00033 0.00033 0.00660 0.03713 16 R16 -0.01135 -0.00983 -0.00085 0.04653 17 R17 0.00809 -0.15653 0.00009 0.04926 18 R18 0.00042 -0.00007 0.00035 0.05263 19 R19 -0.02645 -0.00088 0.00093 0.05624 20 R20 -0.00004 0.00141 -0.00227 0.06468 21 R21 0.00018 0.00061 0.00010 0.07071 22 R22 -0.00019 0.00031 0.00104 0.07154 23 R23 -0.07311 0.02331 -0.00308 0.07535 24 R24 0.00018 0.00006 0.00043 0.07717 25 R25 -0.00021 0.00054 -0.00121 0.07973 26 A1 -0.08121 0.01246 -0.00087 0.08279 27 A2 0.06377 -0.02031 -0.00051 0.09184 28 A3 0.00730 0.01160 -0.00077 0.09381 29 A4 0.04634 -0.04440 -0.00012 0.10521 30 A5 -0.06992 0.00811 0.00323 0.10731 31 A6 0.06626 -0.02132 -0.00079 0.11103 32 A7 0.01340 0.01073 0.00320 0.12597 33 A8 0.02922 0.01886 0.00077 0.12884 34 A9 -0.14221 0.01246 -0.00166 0.14240 35 A10 0.04678 -0.05150 -0.00019 0.15386 36 A11 0.07203 0.01871 0.00142 0.15920 37 A12 0.02511 -0.00256 -0.00011 0.19413 38 A13 0.01181 -0.06059 -0.00352 0.20331 39 A14 0.04265 0.01441 0.00435 0.23403 40 A15 -0.14483 0.00946 -0.00018 0.24154 41 A16 0.03059 -0.05042 0.00305 0.24616 42 A17 0.06273 0.02325 -0.00026 0.24873 43 A18 0.04170 -0.00357 0.00282 0.25394 44 A19 0.00049 -0.06026 -0.00111 0.28214 45 A20 0.05922 0.01279 0.00071 0.29347 46 A21 -0.00995 0.00049 -0.00490 0.30120 47 A22 -0.05208 0.00080 0.00714 0.31362 48 A23 0.01523 -0.04422 0.02291 0.33123 49 A24 0.02934 -0.02039 0.00045 0.35509 50 A25 0.03401 -0.06899 0.00246 0.35521 51 A26 0.06292 0.00342 0.00020 0.35777 52 A27 -0.12763 0.03405 -0.00140 0.35800 53 A28 0.03225 0.01350 -0.00042 0.35804 54 A29 0.01464 -0.05390 0.00264 0.35822 55 A30 0.04710 -0.02275 0.00020 0.36025 56 A31 0.01692 -0.05915 -0.00128 0.36049 57 A32 0.05878 0.00928 -0.00063 0.37108 58 A33 -0.12800 0.03946 0.00333 0.37145 59 A34 0.03412 0.01008 0.01313 0.39971 60 A35 0.06116 0.00309 0.00045 0.58489 61 A36 -0.05329 -0.00284 0.01291 0.60800 62 A37 -0.01100 0.00247 -0.00004 1.10350 63 A38 0.02139 0.00854 -0.00130 1.11660 64 A39 0.00738 -0.00720 0.000001000.00000 65 A40 0.02807 0.00761 0.000001000.00000 66 A41 -0.00056 -0.00173 0.000001000.00000 67 A42 -0.04475 -0.00460 0.000001000.00000 68 A43 -0.01226 -0.00306 0.000001000.00000 69 A44 0.01449 0.03391 0.000001000.00000 70 A45 0.01569 -0.00185 0.000001000.00000 71 A46 0.02270 -0.01084 0.000001000.00000 72 A47 -0.03591 -0.01259 0.000001000.00000 73 A48 -0.01262 -0.00973 0.000001000.00000 74 A49 -0.00338 -0.00023 0.000001000.00000 75 D1 -0.22247 0.06537 0.000001000.00000 76 D2 -0.11864 0.02628 0.000001000.00000 77 D3 0.12732 -0.03775 0.000001000.00000 78 D4 0.05280 0.08052 0.000001000.00000 79 D5 0.06852 -0.01797 0.000001000.00000 80 D6 0.01504 0.00350 0.000001000.00000 81 D7 -0.05948 0.12177 0.000001000.00000 82 D8 -0.04376 0.02328 0.000001000.00000 83 D9 0.22755 -0.06023 0.000001000.00000 84 D10 0.11933 -0.03346 0.000001000.00000 85 D11 -0.13846 0.03158 0.000001000.00000 86 D12 -0.07001 -0.08479 0.000001000.00000 87 D13 -0.08356 0.01326 0.000001000.00000 88 D14 -0.01527 -0.00031 0.000001000.00000 89 D15 0.05318 -0.11669 0.000001000.00000 90 D16 0.03963 -0.01863 0.000001000.00000 91 D17 0.00148 0.00501 0.000001000.00000 92 D18 0.14146 -0.12052 0.000001000.00000 93 D19 0.06560 -0.04721 0.000001000.00000 94 D20 -0.13822 0.13114 0.000001000.00000 95 D21 0.00175 0.00560 0.000001000.00000 96 D22 -0.07410 0.07892 0.000001000.00000 97 D23 -0.07232 0.05656 0.000001000.00000 98 D24 0.06765 -0.06898 0.000001000.00000 99 D25 -0.00820 0.00434 0.000001000.00000 100 D26 -0.15020 0.02584 0.000001000.00000 101 D27 -0.07262 0.01160 0.000001000.00000 102 D28 -0.02797 0.00712 0.000001000.00000 103 D29 -0.09465 0.02674 0.000001000.00000 104 D30 -0.01708 0.01250 0.000001000.00000 105 D31 0.02757 0.00802 0.000001000.00000 106 D32 -0.01049 0.02615 0.000001000.00000 107 D33 0.06708 0.01191 0.000001000.00000 108 D34 0.11173 0.00743 0.000001000.00000 109 D35 0.13632 -0.00698 0.000001000.00000 110 D36 0.06057 0.00188 0.000001000.00000 111 D37 0.01118 0.00993 0.000001000.00000 112 D38 0.07710 -0.00497 0.000001000.00000 113 D39 0.00135 0.00388 0.000001000.00000 114 D40 -0.04804 0.01194 0.000001000.00000 115 D41 -0.00708 -0.00109 0.000001000.00000 116 D42 -0.08283 0.00776 0.000001000.00000 117 D43 -0.13223 0.01582 0.000001000.00000 118 D44 0.06004 -0.03850 0.000001000.00000 119 D45 -0.00108 0.01114 0.000001000.00000 120 D46 0.08645 -0.14204 0.000001000.00000 121 D47 0.04045 0.01591 0.000001000.00000 122 D48 -0.02067 0.06556 0.000001000.00000 123 D49 0.06686 -0.08762 0.000001000.00000 124 D50 0.00715 0.00713 0.000001000.00000 125 D51 -0.01252 0.02367 0.000001000.00000 126 D52 0.01971 -0.04756 0.000001000.00000 127 D53 0.00004 -0.03102 0.000001000.00000 128 D54 -0.03058 0.02618 0.000001000.00000 129 D55 -0.04664 0.02752 0.000001000.00000 130 D56 -0.05392 0.03112 0.000001000.00000 131 D57 -0.05341 0.11722 0.000001000.00000 132 D58 -0.06947 0.11856 0.000001000.00000 133 D59 -0.07675 0.12216 0.000001000.00000 134 D60 0.02437 -0.02999 0.000001000.00000 135 D61 0.00831 -0.02865 0.000001000.00000 136 D62 0.00103 -0.02505 0.000001000.00000 137 D63 -0.08541 0.02674 0.000001000.00000 138 D64 -0.06094 0.01060 0.000001000.00000 139 D65 -0.00431 -0.03143 0.000001000.00000 140 D66 0.02016 -0.04757 0.000001000.00000 141 D67 -0.08238 0.11403 0.000001000.00000 142 D68 -0.05791 0.09789 0.000001000.00000 143 D69 0.05093 -0.02075 0.000001000.00000 144 D70 0.02644 -0.01329 0.000001000.00000 145 D71 0.04451 -0.02109 0.000001000.00000 146 D72 0.04741 -0.10502 0.000001000.00000 147 D73 0.02292 -0.09757 0.000001000.00000 148 D74 0.04100 -0.10536 0.000001000.00000 149 D75 -0.02222 0.03784 0.000001000.00000 150 D76 -0.04671 0.04529 0.000001000.00000 151 D77 -0.02864 0.03750 0.000001000.00000 152 D78 0.00382 -0.01587 0.000001000.00000 153 D79 -0.00069 -0.02899 0.000001000.00000 154 D80 0.03219 -0.01539 0.000001000.00000 155 D81 0.01977 -0.00304 0.000001000.00000 156 D82 0.01526 -0.01616 0.000001000.00000 157 D83 0.04814 -0.00256 0.000001000.00000 158 D84 -0.01526 -0.00980 0.000001000.00000 159 D85 -0.01977 -0.02292 0.000001000.00000 160 D86 0.01311 -0.00932 0.000001000.00000 RFO step: Lambda0=1.757936168D-04 Lambda=-6.85034340D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09722291 RMS(Int)= 0.00731031 Iteration 2 RMS(Cart)= 0.00739044 RMS(Int)= 0.00134230 Iteration 3 RMS(Cart)= 0.00006452 RMS(Int)= 0.00134079 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00134079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63233 0.00389 0.00000 -0.00025 0.00054 2.63288 R2 2.79288 0.00170 0.00000 0.00620 0.00618 2.79905 R3 2.25442 -0.00122 0.00000 -0.00180 -0.00180 2.25261 R4 2.62438 0.00423 0.00000 0.00440 0.00491 2.62929 R5 2.80620 -0.00032 0.00000 -0.00011 -0.00058 2.80562 R6 2.25237 -0.00128 0.00000 -0.00075 -0.00075 2.25162 R7 2.55826 0.01463 0.00000 0.02900 0.02761 2.58587 R8 2.01204 0.00069 0.00000 0.00071 0.00071 2.01275 R9 4.19675 0.00323 0.00000 0.02946 0.02955 4.22629 R10 2.01206 0.00056 0.00000 0.00100 0.00100 2.01305 R11 4.29282 0.00315 0.00000 -0.02082 -0.02135 4.27148 R12 2.57493 0.01118 0.00000 0.01006 0.01025 2.58518 R13 2.60856 0.01746 0.00000 0.02362 0.02374 2.63230 R14 2.02454 0.00129 0.00000 0.00105 0.00105 2.02559 R15 2.02888 0.00063 0.00000 0.00076 0.00076 2.02964 R16 2.87269 0.00465 0.00000 -0.00187 -0.00181 2.87088 R17 2.56546 0.00970 0.00000 0.01590 0.01579 2.58125 R18 2.02598 0.00038 0.00000 0.00228 0.00228 2.02826 R19 2.87014 0.00321 0.00000 -0.00035 -0.00007 2.87007 R20 2.02507 0.00011 0.00000 0.00064 0.00064 2.02572 R21 2.04238 0.00043 0.00000 0.00131 0.00131 2.04369 R22 2.05056 -0.00060 0.00000 0.00001 0.00001 2.05057 R23 2.90956 0.00717 0.00000 0.03070 0.03135 2.94091 R24 2.04247 0.00071 0.00000 0.00060 0.00060 2.04307 R25 2.05134 -0.00039 0.00000 -0.00013 -0.00013 2.05121 A1 1.85056 -0.00092 0.00000 0.00469 0.00392 1.85448 A2 2.14201 -0.00141 0.00000 -0.00217 -0.00240 2.13961 A3 2.28613 0.00277 0.00000 0.00199 0.00184 2.28797 A4 1.92952 0.00221 0.00000 -0.00016 0.00026 1.92978 A5 1.85162 0.00069 0.00000 0.00448 0.00310 1.85472 A6 2.14419 -0.00141 0.00000 -0.00421 -0.00398 2.14021 A7 2.28362 0.00110 0.00000 0.00355 0.00374 2.28736 A8 1.88889 -0.00165 0.00000 -0.00370 -0.00287 1.88602 A9 2.08789 0.00055 0.00000 0.00141 0.00156 2.08944 A10 1.73013 0.00279 0.00000 -0.04254 -0.04118 1.68895 A11 2.22243 0.00075 0.00000 0.00478 0.00394 2.22638 A12 1.84052 0.00000 0.00000 0.02198 0.01853 1.85905 A13 1.53891 -0.00151 0.00000 0.01033 0.01182 1.55073 A14 1.89099 -0.00012 0.00000 -0.00462 -0.00475 1.88624 A15 2.09396 0.00168 0.00000 0.00012 0.00062 2.09458 A16 1.55727 0.00000 0.00000 0.03185 0.03408 1.59134 A17 2.22371 -0.00126 0.00000 0.00394 0.00376 2.22746 A18 1.88105 0.00126 0.00000 0.00617 0.00273 1.88378 A19 1.62372 -0.00148 0.00000 -0.03028 -0.02930 1.59442 A20 2.08361 -0.00186 0.00000 -0.00065 -0.00232 2.08129 A21 2.07670 0.00118 0.00000 0.01023 0.01098 2.08768 A22 2.08649 0.00098 0.00000 -0.00317 -0.00258 2.08391 A23 1.68697 0.00042 0.00000 0.01430 0.01475 1.70172 A24 1.75619 0.00036 0.00000 -0.02407 -0.02303 1.73316 A25 1.60263 -0.00145 0.00000 0.01131 0.00936 1.61199 A26 2.07171 -0.00043 0.00000 0.00413 0.00424 2.07595 A27 2.12142 -0.00051 0.00000 -0.00348 -0.00533 2.11609 A28 2.02698 0.00119 0.00000 -0.00167 0.00024 2.02722 A29 1.70100 0.00078 0.00000 0.00915 0.00968 1.71068 A30 1.70661 0.00032 0.00000 0.00017 0.00100 1.70761 A31 1.69083 -0.00224 0.00000 -0.02256 -0.02458 1.66625 A32 2.09447 -0.00096 0.00000 -0.00670 -0.00650 2.08797 A33 2.03506 0.00078 0.00000 0.03208 0.03039 2.06545 A34 2.06859 0.00066 0.00000 -0.01968 -0.01807 2.05052 A35 2.06287 -0.00105 0.00000 0.00891 0.00687 2.06974 A36 2.09279 0.00037 0.00000 -0.00769 -0.00686 2.08593 A37 2.11215 0.00047 0.00000 -0.00671 -0.00601 2.10613 A38 1.91689 0.00037 0.00000 0.00671 0.00772 1.92461 A39 1.91141 -0.00197 0.00000 -0.03172 -0.02918 1.88222 A40 1.92510 0.00270 0.00000 0.03121 0.02455 1.94965 A41 1.86363 0.00019 0.00000 -0.00331 -0.00429 1.85933 A42 1.93283 -0.00147 0.00000 0.00900 0.01024 1.94307 A43 1.91296 0.00006 0.00000 -0.01381 -0.01142 1.90155 A44 1.94162 0.00174 0.00000 0.02350 0.01660 1.95822 A45 1.94871 0.00007 0.00000 -0.01092 -0.00828 1.94043 A46 1.86042 -0.00172 0.00000 -0.00492 -0.00361 1.85680 A47 1.93298 -0.00011 0.00000 0.00331 0.00493 1.93791 A48 1.89694 -0.00024 0.00000 -0.00198 0.00043 1.89737 A49 1.87996 0.00013 0.00000 -0.01032 -0.01143 1.86852 D1 -0.15284 0.00047 0.00000 -0.00843 -0.00758 -0.16041 D2 3.08025 -0.00417 0.00000 -0.05445 -0.05331 3.02694 D3 0.14485 -0.00224 0.00000 -0.02220 -0.02275 0.12210 D4 2.91038 -0.00189 0.00000 -0.02267 -0.02286 2.88753 D5 -1.74871 -0.00356 0.00000 -0.03926 -0.03698 -1.78569 D6 -3.09874 0.00260 0.00000 0.02882 0.02809 -3.07065 D7 -0.33321 0.00296 0.00000 0.02834 0.02798 -0.30523 D8 1.29088 0.00128 0.00000 0.01175 0.01386 1.30474 D9 0.10443 0.00104 0.00000 0.03229 0.03178 0.13621 D10 -2.95334 -0.00317 0.00000 -0.01052 -0.01117 -2.96452 D11 -0.00941 -0.00231 0.00000 -0.04612 -0.04580 -0.05521 D12 -2.75295 -0.00169 0.00000 -0.05279 -0.05261 -2.80557 D13 1.90517 -0.00165 0.00000 -0.04052 -0.04285 1.86232 D14 3.03908 0.00219 0.00000 0.00092 0.00166 3.04074 D15 0.29554 0.00281 0.00000 -0.00575 -0.00516 0.29038 D16 -1.32952 0.00285 0.00000 0.00652 0.00461 -1.32492 D17 -0.08249 0.00264 0.00000 0.04179 0.04182 -0.04067 D18 -2.81201 0.00141 0.00000 0.04361 0.04305 -2.76896 D19 1.57978 0.00306 0.00000 0.07778 0.07903 1.65880 D20 2.62148 0.00184 0.00000 0.04789 0.04842 2.66991 D21 -0.10803 0.00060 0.00000 0.04971 0.04965 -0.05838 D22 -1.99943 0.00226 0.00000 0.08388 0.08563 -1.91380 D23 -1.92081 0.00015 0.00000 0.08159 0.08135 -1.83946 D24 1.63286 -0.00109 0.00000 0.08340 0.08258 1.71544 D25 -0.25854 0.00057 0.00000 0.11757 0.11856 -0.13998 D26 -0.74803 0.00086 0.00000 -0.09216 -0.09180 -0.83983 D27 1.36237 0.00062 0.00000 -0.08968 -0.08901 1.27337 D28 -2.87831 0.00156 0.00000 -0.09200 -0.08975 -2.96806 D29 1.20509 0.00010 0.00000 -0.10531 -0.10495 1.10014 D30 -2.96769 -0.00014 0.00000 -0.10283 -0.10216 -3.06985 D31 -0.92519 0.00079 0.00000 -0.10515 -0.10290 -1.02810 D32 -2.83761 0.00040 0.00000 -0.09297 -0.09304 -2.93066 D33 -0.72721 0.00016 0.00000 -0.09050 -0.09025 -0.81746 D34 1.31529 0.00109 0.00000 -0.09282 -0.09099 1.22430 D35 1.14148 -0.00227 0.00000 -0.09293 -0.09254 1.04893 D36 -0.98429 -0.00154 0.00000 -0.08824 -0.08841 -1.07270 D37 -3.08088 -0.00179 0.00000 -0.06282 -0.06464 3.13767 D38 -0.76162 -0.00227 0.00000 -0.09930 -0.09951 -0.86113 D39 -2.88739 -0.00154 0.00000 -0.09461 -0.09537 -2.98276 D40 1.29920 -0.00178 0.00000 -0.06919 -0.07160 1.22760 D41 -3.04771 -0.00061 0.00000 -0.09156 -0.09111 -3.13883 D42 1.10971 0.00012 0.00000 -0.08687 -0.08698 1.02272 D43 -0.98689 -0.00013 0.00000 -0.06144 -0.06321 -1.05010 D44 -1.09276 -0.00093 0.00000 -0.01941 -0.01798 -1.11073 D45 -2.94263 -0.00148 0.00000 -0.00093 -0.00103 -2.94366 D46 0.58751 -0.00247 0.00000 0.00239 0.00137 0.58888 D47 1.76116 0.00039 0.00000 0.00479 0.00627 1.76743 D48 -0.08871 -0.00016 0.00000 0.02327 0.02322 -0.06550 D49 -2.84176 -0.00116 0.00000 0.02659 0.02562 -2.81615 D50 -0.15766 0.00178 0.00000 0.07431 0.07453 -0.08314 D51 2.79834 0.00053 0.00000 0.04082 0.04098 2.83932 D52 -3.00995 0.00043 0.00000 0.04775 0.04808 -2.96187 D53 -0.05395 -0.00083 0.00000 0.01426 0.01453 -0.03942 D54 -0.62933 -0.00142 0.00000 -0.16047 -0.16052 -0.78985 D55 -2.67067 -0.00072 0.00000 -0.14180 -0.14287 -2.81354 D56 1.50577 -0.00123 0.00000 -0.12408 -0.12515 1.38062 D57 -2.35639 -0.00094 0.00000 -0.18398 -0.18303 -2.53942 D58 1.88545 -0.00024 0.00000 -0.16532 -0.16537 1.72008 D59 -0.22130 -0.00075 0.00000 -0.14760 -0.14765 -0.36895 D60 1.16437 -0.00159 0.00000 -0.18197 -0.18158 0.98279 D61 -0.87697 -0.00088 0.00000 -0.16331 -0.16393 -1.04090 D62 -2.98372 -0.00140 0.00000 -0.14559 -0.14621 -3.12992 D63 1.17971 -0.00158 0.00000 -0.02284 -0.02392 1.15579 D64 -1.77415 -0.00030 0.00000 0.01112 0.01010 -1.76404 D65 2.98598 -0.00097 0.00000 -0.01875 -0.01851 2.96746 D66 0.03212 0.00031 0.00000 0.01522 0.01550 0.04763 D67 -0.59310 0.00038 0.00000 -0.00955 -0.00829 -0.60139 D68 2.73623 0.00166 0.00000 0.02441 0.02572 2.76196 D69 -0.88073 -0.00125 0.00000 -0.15096 -0.14935 -1.03008 D70 1.28852 -0.00005 0.00000 -0.13720 -0.13663 1.15189 D71 -2.94600 -0.00088 0.00000 -0.15850 -0.15684 -3.10284 D72 0.89822 -0.00138 0.00000 -0.14528 -0.14513 0.75310 D73 3.06748 -0.00018 0.00000 -0.13153 -0.13241 2.93507 D74 -1.16704 -0.00102 0.00000 -0.15282 -0.15262 -1.31966 D75 -2.67413 -0.00048 0.00000 -0.13312 -0.13246 -2.80659 D76 -0.50487 0.00072 0.00000 -0.11936 -0.11975 -0.62462 D77 1.54379 -0.00012 0.00000 -0.14065 -0.13995 1.40384 D78 -0.46128 0.00101 0.00000 0.19923 0.20030 -0.26098 D79 -2.63940 -0.00027 0.00000 0.19377 0.19506 -2.44434 D80 1.58186 -0.00022 0.00000 0.20562 0.20586 1.78772 D81 1.66442 0.00232 0.00000 0.23478 0.23470 1.89912 D82 -0.51371 0.00104 0.00000 0.22933 0.22947 -0.28424 D83 -2.57563 0.00109 0.00000 0.24118 0.24027 -2.33537 D84 -2.56709 0.00170 0.00000 0.22765 0.22851 -2.33858 D85 1.53797 0.00042 0.00000 0.22220 0.22327 1.76124 D86 -0.52395 0.00047 0.00000 0.23405 0.23407 -0.28989 Item Value Threshold Converged? Maximum Force 0.017465 0.000450 NO RMS Force 0.002705 0.000300 NO Maximum Displacement 0.447830 0.001800 NO RMS Displacement 0.098732 0.001200 NO Predicted change in Energy=-6.359159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562474 1.178648 -0.308152 2 8 0 -2.106119 0.105358 0.394462 3 6 0 -1.625507 -1.100488 -0.106365 4 6 0 -0.562674 -0.751350 -1.082443 5 6 0 -0.503975 0.612573 -1.175955 6 1 0 -0.260832 -1.465822 -1.812421 7 1 0 -0.101899 1.193035 -1.973565 8 8 0 -2.078208 -2.155113 0.213810 9 8 0 -1.913805 2.304291 -0.133698 10 6 0 0.793613 -0.741342 1.332597 11 6 0 1.172531 -1.377193 0.182125 12 6 0 1.105904 1.338278 0.235041 13 6 0 0.710282 0.649051 1.346007 14 1 0 0.336812 -1.303497 2.122711 15 1 0 1.059871 -2.443268 0.116169 16 1 0 0.901653 2.389437 0.161961 17 1 0 0.160059 1.137633 2.125523 18 6 0 2.174656 -0.749517 -0.771680 19 1 0 1.928459 -1.002789 -1.793845 20 1 0 3.146012 -1.189150 -0.570022 21 6 0 2.267208 0.791740 -0.576959 22 1 0 2.351515 1.298678 -1.528160 23 1 0 3.167541 1.018223 -0.014542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393257 0.000000 3 C 2.288919 1.391360 0.000000 4 C 2.307383 2.301612 1.484668 0.000000 5 C 1.481196 2.300074 2.310073 1.368385 0.000000 6 H 3.309126 3.277807 2.215047 1.065104 2.187221 7 H 2.215194 3.287474 3.326870 2.187931 1.065262 8 O 3.413559 2.267850 1.191505 2.438784 3.474154 9 O 1.192032 2.269635 3.417073 3.473127 2.436355 10 C 3.453920 3.163138 2.837558 2.769844 3.132036 11 C 3.775308 3.604524 2.826448 2.236459 2.935000 12 C 2.727779 3.444212 3.677600 2.981017 2.260368 13 C 2.860443 3.022111 3.259782 3.078784 2.799293 14 H 3.959473 3.307511 2.976691 3.374456 3.906334 15 H 4.491660 4.073872 3.010619 2.632852 3.667883 16 H 2.785487 3.783882 4.317188 3.682029 2.631169 17 H 2.981875 3.032776 3.630256 3.792315 3.408282 18 C 4.230700 4.518378 3.873895 2.754914 3.032127 19 H 4.376364 4.721705 3.935455 2.602894 2.984613 20 H 5.276825 5.494621 4.794812 3.769429 4.115309 21 C 3.858552 4.532193 4.353759 3.262649 2.840837 22 H 4.101480 4.999099 4.857386 3.590790 2.957805 23 H 4.741833 5.367690 5.241248 4.264540 3.872139 6 7 8 9 10 6 H 0.000000 7 H 2.668472 0.000000 8 O 2.807773 4.460998 0.000000 9 O 4.445692 2.811228 4.475944 0.000000 10 C 3.395271 3.933759 3.390839 4.330821 0.000000 11 C 2.457763 3.588487 3.342674 4.814410 1.368018 12 C 3.731359 2.521472 4.726817 3.191832 2.372124 13 C 3.923189 3.460507 4.113500 3.437322 1.392952 14 H 3.983565 4.817116 3.193975 4.813813 1.071897 15 H 2.533598 4.351941 3.152793 5.607539 2.108825 16 H 4.484704 2.645556 5.434629 2.832220 3.344224 17 H 4.739465 4.107824 4.416635 3.281172 2.135572 18 C 2.743691 3.225017 4.586257 5.142789 2.517008 19 H 2.237798 2.996046 4.627301 5.334403 3.336297 20 H 3.636851 4.265403 5.370284 6.164110 3.058476 21 C 3.607484 2.779247 5.309605 4.468239 2.858012 22 H 3.814134 2.495754 5.880951 4.598776 3.843523 23 H 4.599629 3.815437 6.135152 5.242923 3.247521 11 12 13 14 15 11 C 0.000000 12 C 2.716804 0.000000 13 C 2.382008 1.365941 0.000000 14 H 2.114174 3.336730 2.134290 0.000000 15 H 1.074038 3.783694 3.346214 2.418285 0.000000 16 H 3.776411 1.073310 2.113653 4.219163 4.835511 17 H 3.335603 2.123394 1.071963 2.447522 4.203572 18 C 1.519203 2.552373 2.930014 3.473048 2.213553 19 H 2.148503 3.205241 3.751160 4.238299 2.545110 20 H 2.120309 3.346350 3.603183 3.893005 2.528963 21 C 2.545349 1.518775 2.478342 3.924878 3.521842 22 H 3.387530 2.159165 3.372906 4.915200 4.286528 23 H 3.123582 2.101208 2.832932 4.239252 4.054785 16 17 18 19 20 16 H 0.000000 17 H 2.443880 0.000000 18 C 3.513581 4.001715 0.000000 19 H 4.048049 4.803134 1.081472 0.000000 20 H 4.287100 4.647128 1.085115 1.736350 0.000000 21 C 2.227864 3.444290 1.556263 2.194515 2.167088 22 H 2.479590 4.263545 2.190580 2.355061 2.781823 23 H 2.654360 3.693113 2.164251 2.964074 2.276295 21 22 23 21 C 0.000000 22 H 1.081146 0.000000 23 H 1.085452 1.742294 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.432367 -1.172439 -0.243445 2 8 0 1.993488 -0.052928 0.367295 3 6 0 1.479234 1.115292 -0.186500 4 6 0 0.380090 0.697163 -1.092750 5 6 0 0.332232 -0.670372 -1.098765 6 1 0 0.040097 1.362115 -1.852151 7 1 0 -0.096771 -1.302821 -1.840888 8 8 0 1.933602 2.191524 0.047930 9 8 0 1.802858 -2.282073 -0.014559 10 6 0 -0.873157 0.827114 1.373931 11 6 0 -1.307004 1.386685 0.203405 12 6 0 -1.208904 -1.319532 0.422010 13 6 0 -0.774335 -0.558995 1.470115 14 1 0 -0.389600 1.441271 2.107380 15 1 0 -1.208733 2.447433 0.066605 16 1 0 -0.996577 -2.371505 0.405717 17 1 0 -0.186548 -0.993385 2.254281 18 6 0 -2.341555 0.692459 -0.665924 19 1 0 -2.141346 0.883326 -1.711424 20 1 0 -3.308250 1.135911 -0.450691 21 6 0 -2.409188 -0.834311 -0.372066 22 1 0 -2.527980 -1.400397 -1.285472 23 1 0 -3.282554 -1.032517 0.241247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2384002 0.8937033 0.6737374 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9188193422 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 -0.019058 -0.000043 -0.001326 Ang= -2.19 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.608857138 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0019 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 0.006058840 0.002588853 0.004758871 2 8 -0.000595841 -0.000235685 0.000526148 3 6 -0.004443324 -0.000687876 -0.007362877 4 6 -0.001142862 0.000479766 0.001322369 5 6 -0.004930235 -0.000847626 -0.000442639 6 1 0.002010543 0.000199435 0.000652323 7 1 0.001256435 -0.000902764 -0.000102050 8 8 0.002200968 -0.000068787 0.002611671 9 8 -0.002244994 -0.000387887 -0.001566053 10 6 -0.002329143 -0.004252928 0.001636117 11 6 0.003048867 -0.003051399 -0.001181078 12 6 0.003099923 0.001802394 0.000439368 13 6 0.000663060 0.005066648 0.001713146 14 1 -0.000655993 -0.000364084 0.000048908 15 1 -0.000335615 -0.000188967 -0.000196417 16 1 -0.000045084 0.000024437 -0.000169718 17 1 -0.000358452 0.000085116 -0.000346296 18 6 -0.000055599 0.000426447 -0.000467069 19 1 0.001007903 0.000204643 -0.000437960 20 1 -0.000269233 0.000392206 0.001023749 21 6 -0.001078046 -0.000303613 -0.001513883 22 1 -0.000667569 -0.000246536 -0.000610851 23 1 -0.000194551 0.000268206 -0.000335779 ------------------------------------------------------------------- Cartesian Forces: Max 0.007362877 RMS 0.002059996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005448798 RMS 0.000794175 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 21 22 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 --- -0.06735 0.00225 0.00421 0.00525 0.00997 Eigenvalues --- 0.01156 0.01530 0.02054 0.02212 0.02264 Eigenvalues --- 0.02623 0.02835 0.03320 0.03478 0.04186 Eigenvalues --- 0.04633 0.04897 0.05162 0.05600 0.06461 Eigenvalues --- 0.07057 0.07298 0.07582 0.07784 0.08221 Eigenvalues --- 0.08440 0.09189 0.09358 0.10620 0.10886 Eigenvalues --- 0.11165 0.12736 0.12832 0.14188 0.15428 Eigenvalues --- 0.15847 0.19756 0.20292 0.23627 0.24393 Eigenvalues --- 0.24680 0.24970 0.25508 0.28302 0.29349 Eigenvalues --- 0.30157 0.31492 0.33597 0.35509 0.35527 Eigenvalues --- 0.35777 0.35801 0.35804 0.35831 0.36025 Eigenvalues --- 0.36052 0.37109 0.37157 0.40420 0.58480 Eigenvalues --- 0.61085 1.10350 1.116631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R13 R12 R7 1 0.53491 0.53232 0.25314 -0.15702 -0.15628 R17 D15 D46 D18 D67 1 -0.15293 -0.13361 -0.13096 -0.12583 0.12494 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07009 -0.00449 0.00244 -0.06735 2 R2 -0.00204 0.00778 0.00180 0.00225 3 R3 -0.00017 -0.01046 0.00013 0.00421 4 R4 0.07181 -0.00403 -0.00019 0.00525 5 R5 0.00036 0.00896 0.00010 0.00997 6 R6 -0.00014 -0.01066 -0.00087 0.01156 7 R7 -0.00172 -0.15628 0.00052 0.01530 8 R8 0.00109 -0.00115 0.00136 0.02054 9 R9 -0.41625 0.53232 -0.00083 0.02212 10 R10 0.00108 -0.00132 -0.00001 0.02264 11 R11 -0.40370 0.53491 -0.00004 0.02623 12 R12 0.00859 -0.15702 0.00101 0.02835 13 R13 -0.25454 0.25314 -0.00101 0.03320 14 R14 -0.00006 0.00152 -0.00018 0.03478 15 R15 0.00037 0.00027 0.00366 0.04186 16 R16 -0.01475 -0.00741 0.00131 0.04633 17 R17 0.00900 -0.15293 0.00043 0.04897 18 R18 0.00042 0.00014 0.00021 0.05162 19 R19 -0.02285 -0.00013 0.00019 0.05600 20 R20 -0.00006 0.00154 -0.00199 0.06461 21 R21 0.00017 0.00064 -0.00010 0.07057 22 R22 -0.00023 0.00034 0.00029 0.07298 23 R23 -0.07247 0.02815 -0.00202 0.07582 24 R24 0.00019 -0.00018 0.00068 0.07784 25 R25 -0.00025 0.00083 -0.00067 0.08221 26 A1 -0.07887 0.01329 -0.00060 0.08440 27 A2 0.06471 -0.02198 -0.00088 0.09189 28 A3 0.00911 0.00958 -0.00066 0.09358 29 A4 0.04440 -0.04306 0.00041 0.10620 30 A5 -0.07279 0.01049 0.00052 0.10886 31 A6 0.06556 -0.02300 -0.00095 0.11165 32 A7 0.01185 0.01036 0.00175 0.12736 33 A8 0.03090 0.01611 0.00005 0.12832 34 A9 -0.14066 0.01373 -0.00061 0.14188 35 A10 0.04531 -0.05237 -0.00031 0.15428 36 A11 0.06806 0.01995 -0.00026 0.15847 37 A12 0.02505 -0.00291 0.00042 0.19756 38 A13 0.01274 -0.06032 -0.00097 0.20292 39 A14 0.03875 0.01364 0.00445 0.23627 40 A15 -0.14310 0.00853 -0.00078 0.24393 41 A16 0.03435 -0.04665 0.00162 0.24680 42 A17 0.06364 0.02360 -0.00033 0.24970 43 A18 0.04144 -0.00402 0.00034 0.25508 44 A19 0.00147 -0.05975 -0.00110 0.28302 45 A20 0.05857 0.01101 0.00076 0.29349 46 A21 -0.00978 0.00145 -0.00163 0.30157 47 A22 -0.05141 -0.00094 0.00016 0.31492 48 A23 0.01684 -0.04416 0.00392 0.33597 49 A24 0.03175 -0.02109 0.00020 0.35509 50 A25 0.03339 -0.06588 0.00070 0.35527 51 A26 0.06138 0.00240 -0.00004 0.35777 52 A27 -0.12871 0.03527 -0.00040 0.35801 53 A28 0.03430 0.01253 -0.00011 0.35804 54 A29 0.01286 -0.05001 0.00037 0.35831 55 A30 0.04865 -0.02215 0.00016 0.36025 56 A31 0.02069 -0.06309 -0.00017 0.36052 57 A32 0.05886 0.00704 -0.00032 0.37109 58 A33 -0.12897 0.03839 0.00082 0.37157 59 A34 0.03483 0.01138 0.00158 0.40420 60 A35 0.05951 0.00478 0.00017 0.58480 61 A36 -0.05177 -0.00303 0.00258 0.61085 62 A37 -0.01078 0.00301 -0.00010 1.10350 63 A38 0.02024 0.00547 0.00013 1.11663 64 A39 0.01130 -0.00834 0.000001000.00000 65 A40 0.02433 0.01288 0.000001000.00000 66 A41 -0.00058 -0.00161 0.000001000.00000 67 A42 -0.04373 -0.00561 0.000001000.00000 68 A43 -0.01149 -0.00377 0.000001000.00000 69 A44 0.01685 0.02965 0.000001000.00000 70 A45 0.01674 -0.00205 0.000001000.00000 71 A46 0.02011 -0.00840 0.000001000.00000 72 A47 -0.03831 -0.01244 0.000001000.00000 73 A48 -0.01219 -0.00738 0.000001000.00000 74 A49 -0.00216 -0.00078 0.000001000.00000 75 D1 -0.22000 0.06408 0.000001000.00000 76 D2 -0.11699 0.04566 0.000001000.00000 77 D3 0.12701 -0.03122 0.000001000.00000 78 D4 0.05026 0.08334 0.000001000.00000 79 D5 0.06566 -0.01235 0.000001000.00000 80 D6 0.01354 -0.01177 0.000001000.00000 81 D7 -0.06321 0.10279 0.000001000.00000 82 D8 -0.04781 0.00710 0.000001000.00000 83 D9 0.22266 -0.06579 0.000001000.00000 84 D10 0.11725 -0.01712 0.000001000.00000 85 D11 -0.13276 0.03967 0.000001000.00000 86 D12 -0.05989 -0.07815 0.000001000.00000 87 D13 -0.08051 0.02006 0.000001000.00000 88 D14 -0.01357 -0.01579 0.000001000.00000 89 D15 0.05930 -0.13361 0.000001000.00000 90 D16 0.03868 -0.03540 0.000001000.00000 91 D17 0.00091 -0.00444 0.000001000.00000 92 D18 0.14390 -0.12583 0.000001000.00000 93 D19 0.06885 -0.05291 0.000001000.00000 94 D20 -0.14132 0.12346 0.000001000.00000 95 D21 0.00167 0.00207 0.000001000.00000 96 D22 -0.07338 0.07499 0.000001000.00000 97 D23 -0.07162 0.04918 0.000001000.00000 98 D24 0.07136 -0.07222 0.000001000.00000 99 D25 -0.00369 0.00071 0.000001000.00000 100 D26 -0.14594 0.02425 0.000001000.00000 101 D27 -0.06926 0.00948 0.000001000.00000 102 D28 -0.02327 0.00606 0.000001000.00000 103 D29 -0.09030 0.02174 0.000001000.00000 104 D30 -0.01363 0.00697 0.000001000.00000 105 D31 0.03237 0.00355 0.000001000.00000 106 D32 -0.00778 0.02031 0.000001000.00000 107 D33 0.06889 0.00554 0.000001000.00000 108 D34 0.11488 0.00212 0.000001000.00000 109 D35 0.13922 -0.01018 0.000001000.00000 110 D36 0.06267 0.00045 0.000001000.00000 111 D37 0.01361 0.00609 0.000001000.00000 112 D38 0.08047 -0.00773 0.000001000.00000 113 D39 0.00393 0.00289 0.000001000.00000 114 D40 -0.04514 0.00853 0.000001000.00000 115 D41 -0.00262 -0.00570 0.000001000.00000 116 D42 -0.07917 0.00492 0.000001000.00000 117 D43 -0.12823 0.01056 0.000001000.00000 118 D44 0.06377 -0.03235 0.000001000.00000 119 D45 -0.00133 0.01865 0.000001000.00000 120 D46 0.08684 -0.13096 0.000001000.00000 121 D47 0.04483 0.01658 0.000001000.00000 122 D48 -0.02027 0.06758 0.000001000.00000 123 D49 0.06790 -0.08203 0.000001000.00000 124 D50 0.00498 -0.00068 0.000001000.00000 125 D51 -0.01165 0.02374 0.000001000.00000 126 D52 0.01758 -0.04986 0.000001000.00000 127 D53 0.00095 -0.02543 0.000001000.00000 128 D54 -0.02777 0.02237 0.000001000.00000 129 D55 -0.04437 0.02609 0.000001000.00000 130 D56 -0.05202 0.02839 0.000001000.00000 131 D57 -0.04896 0.11021 0.000001000.00000 132 D58 -0.06557 0.11393 0.000001000.00000 133 D59 -0.07321 0.11623 0.000001000.00000 134 D60 0.02979 -0.03310 0.000001000.00000 135 D61 0.01319 -0.02938 0.000001000.00000 136 D62 0.00554 -0.02709 0.000001000.00000 137 D63 -0.08440 0.03224 0.000001000.00000 138 D64 -0.06240 0.00830 0.000001000.00000 139 D65 -0.00202 -0.02304 0.000001000.00000 140 D66 0.01999 -0.04698 0.000001000.00000 141 D67 -0.08425 0.12494 0.000001000.00000 142 D68 -0.06225 0.10100 0.000001000.00000 143 D69 0.05515 -0.02796 0.000001000.00000 144 D70 0.03025 -0.02346 0.000001000.00000 145 D71 0.04795 -0.03030 0.000001000.00000 146 D72 0.05423 -0.11368 0.000001000.00000 147 D73 0.02932 -0.10918 0.000001000.00000 148 D74 0.04702 -0.11602 0.000001000.00000 149 D75 -0.01919 0.02986 0.000001000.00000 150 D76 -0.04410 0.03436 0.000001000.00000 151 D77 -0.02640 0.02752 0.000001000.00000 152 D78 0.00332 -0.00591 0.000001000.00000 153 D79 -0.00204 -0.01607 0.000001000.00000 154 D80 0.03035 -0.00337 0.000001000.00000 155 D81 0.01526 0.00654 0.000001000.00000 156 D82 0.00989 -0.00362 0.000001000.00000 157 D83 0.04228 0.00908 0.000001000.00000 158 D84 -0.01819 -0.00105 0.000001000.00000 159 D85 -0.02355 -0.01121 0.000001000.00000 160 D86 0.00883 0.00149 0.000001000.00000 RFO step: Lambda0=8.802286960D-05 Lambda=-1.77299946D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04275464 RMS(Int)= 0.00097959 Iteration 2 RMS(Cart)= 0.00125699 RMS(Int)= 0.00027089 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00027089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00095 0.00000 -0.00025 -0.00010 2.63277 R2 2.79905 -0.00006 0.00000 -0.00041 -0.00050 2.79855 R3 2.25261 0.00007 0.00000 -0.00011 -0.00011 2.25250 R4 2.62929 0.00113 0.00000 0.00187 0.00204 2.63133 R5 2.80562 -0.00114 0.00000 -0.00551 -0.00555 2.80007 R6 2.25162 -0.00007 0.00000 0.00022 0.00022 2.25183 R7 2.58587 0.00006 0.00000 -0.00631 -0.00658 2.57929 R8 2.01275 -0.00001 0.00000 -0.00045 -0.00045 2.01230 R9 4.22629 0.00095 0.00000 -0.01489 -0.01490 4.21140 R10 2.01305 0.00006 0.00000 0.00012 0.00012 2.01317 R11 4.27148 0.00078 0.00000 -0.03678 -0.03683 4.23464 R12 2.58518 0.00260 0.00000 0.00314 0.00319 2.58837 R13 2.63230 0.00545 0.00000 0.00718 0.00719 2.63949 R14 2.02559 0.00051 0.00000 0.00079 0.00079 2.02639 R15 2.02964 0.00023 0.00000 0.00037 0.00037 2.03000 R16 2.87088 0.00101 0.00000 -0.00162 -0.00168 2.86920 R17 2.58125 0.00130 0.00000 0.00263 0.00259 2.58384 R18 2.02826 0.00004 0.00000 0.00063 0.00063 2.02889 R19 2.87007 0.00005 0.00000 -0.00595 -0.00584 2.86423 R20 2.02572 -0.00003 0.00000 0.00007 0.00007 2.02579 R21 2.04369 0.00014 0.00000 0.00057 0.00057 2.04425 R22 2.05057 -0.00021 0.00000 -0.00006 -0.00006 2.05051 R23 2.94091 0.00009 0.00000 0.00320 0.00328 2.94419 R24 2.04307 0.00037 0.00000 0.00086 0.00086 2.04393 R25 2.05121 -0.00028 0.00000 -0.00065 -0.00065 2.05055 A1 1.85448 -0.00095 0.00000 -0.00240 -0.00282 1.85166 A2 2.13961 -0.00016 0.00000 0.00059 0.00023 2.13984 A3 2.28797 0.00121 0.00000 0.00408 0.00372 2.29169 A4 1.92978 0.00023 0.00000 0.00099 0.00134 1.93112 A5 1.85472 -0.00015 0.00000 -0.00103 -0.00157 1.85315 A6 2.14021 -0.00014 0.00000 0.00015 -0.00046 2.13974 A7 2.28736 0.00038 0.00000 0.00339 0.00278 2.29015 A8 1.88602 0.00009 0.00000 0.00136 0.00156 1.88758 A9 2.08944 0.00015 0.00000 0.00549 0.00546 2.09490 A10 1.68895 0.00068 0.00000 -0.00649 -0.00633 1.68262 A11 2.22638 -0.00024 0.00000 -0.00579 -0.00593 2.22045 A12 1.85905 0.00019 0.00000 0.00892 0.00837 1.86742 A13 1.55073 -0.00073 0.00000 -0.00457 -0.00421 1.54652 A14 1.88624 0.00083 0.00000 0.00351 0.00345 1.88969 A15 2.09458 0.00061 0.00000 0.00845 0.00858 2.10316 A16 1.59134 -0.00064 0.00000 0.01364 0.01405 1.60539 A17 2.22746 -0.00116 0.00000 -0.01024 -0.01028 2.21718 A18 1.88378 0.00075 0.00000 0.00347 0.00281 1.88659 A19 1.59442 -0.00062 0.00000 -0.01619 -0.01615 1.57828 A20 2.08129 -0.00085 0.00000 -0.00385 -0.00418 2.07711 A21 2.08768 0.00025 0.00000 0.00083 0.00099 2.08867 A22 2.08391 0.00067 0.00000 0.00269 0.00284 2.08676 A23 1.70172 -0.00036 0.00000 0.00271 0.00276 1.70447 A24 1.73316 0.00026 0.00000 -0.00520 -0.00500 1.72816 A25 1.61199 -0.00039 0.00000 0.00654 0.00620 1.61819 A26 2.07595 -0.00006 0.00000 0.00117 0.00117 2.07712 A27 2.11609 -0.00002 0.00000 -0.00478 -0.00512 2.11096 A28 2.02722 0.00027 0.00000 0.00198 0.00235 2.02956 A29 1.71068 -0.00023 0.00000 0.00127 0.00138 1.71206 A30 1.70761 0.00026 0.00000 0.00377 0.00394 1.71155 A31 1.66625 -0.00068 0.00000 -0.01002 -0.01034 1.65591 A32 2.08797 -0.00026 0.00000 -0.00513 -0.00507 2.08290 A33 2.06545 0.00058 0.00000 0.01226 0.01193 2.07739 A34 2.05052 -0.00005 0.00000 -0.00506 -0.00477 2.04575 A35 2.06974 -0.00050 0.00000 0.00296 0.00253 2.07227 A36 2.08593 0.00045 0.00000 0.00169 0.00189 2.08782 A37 2.10613 -0.00005 0.00000 -0.00603 -0.00582 2.10031 A38 1.92461 0.00021 0.00000 -0.00080 -0.00041 1.92420 A39 1.88222 -0.00029 0.00000 -0.00427 -0.00382 1.87840 A40 1.94965 0.00072 0.00000 0.00907 0.00773 1.95738 A41 1.85933 0.00020 0.00000 0.00215 0.00193 1.86127 A42 1.94307 -0.00081 0.00000 -0.00597 -0.00561 1.93746 A43 1.90155 -0.00004 0.00000 -0.00050 -0.00006 1.90148 A44 1.95822 0.00079 0.00000 0.00504 0.00377 1.96199 A45 1.94043 0.00013 0.00000 -0.00753 -0.00705 1.93338 A46 1.85680 -0.00069 0.00000 0.00343 0.00368 1.86048 A47 1.93791 -0.00051 0.00000 -0.00508 -0.00477 1.93314 A48 1.89737 -0.00001 0.00000 0.00502 0.00541 1.90278 A49 1.86852 0.00026 0.00000 -0.00040 -0.00057 1.86796 D1 -0.16041 0.00037 0.00000 0.01559 0.01566 -0.14475 D2 3.02694 -0.00163 0.00000 -0.03090 -0.03066 2.99628 D3 0.12210 -0.00104 0.00000 -0.02841 -0.02848 0.09362 D4 2.88753 -0.00066 0.00000 -0.02694 -0.02691 2.86061 D5 -1.78569 -0.00172 0.00000 -0.03738 -0.03700 -1.82270 D6 -3.07065 0.00114 0.00000 0.02342 0.02331 -3.04734 D7 -0.30523 0.00152 0.00000 0.02489 0.02488 -0.28035 D8 1.30474 0.00045 0.00000 0.01445 0.01479 1.31953 D9 0.13621 0.00048 0.00000 0.00228 0.00213 0.13835 D10 -2.96452 -0.00165 0.00000 -0.05510 -0.05515 -3.01966 D11 -0.05521 -0.00111 0.00000 -0.02048 -0.02038 -0.07559 D12 -2.80557 -0.00105 0.00000 -0.02130 -0.02124 -2.82681 D13 1.86232 -0.00062 0.00000 -0.01304 -0.01344 1.84888 D14 3.04074 0.00125 0.00000 0.04349 0.04365 3.08439 D15 0.29038 0.00131 0.00000 0.04267 0.04279 0.33317 D16 -1.32492 0.00174 0.00000 0.05092 0.05059 -1.27433 D17 -0.04067 0.00127 0.00000 0.02961 0.02965 -0.01102 D18 -2.76896 0.00029 0.00000 0.02237 0.02235 -2.74661 D19 1.65880 0.00113 0.00000 0.04739 0.04769 1.70649 D20 2.66991 0.00133 0.00000 0.03400 0.03412 2.70402 D21 -0.05838 0.00035 0.00000 0.02677 0.02681 -0.03157 D22 -1.91380 0.00119 0.00000 0.05179 0.05215 -1.86165 D23 -1.83946 0.00039 0.00000 0.03275 0.03276 -1.80670 D24 1.71544 -0.00058 0.00000 0.02551 0.02546 1.74090 D25 -0.13998 0.00026 0.00000 0.05054 0.05080 -0.08918 D26 -0.83983 -0.00004 0.00000 -0.04433 -0.04429 -0.88412 D27 1.27337 -0.00014 0.00000 -0.04369 -0.04359 1.22978 D28 -2.96806 0.00010 0.00000 -0.04100 -0.04059 -3.00865 D29 1.10014 0.00035 0.00000 -0.04308 -0.04294 1.05720 D30 -3.06985 0.00026 0.00000 -0.04244 -0.04224 -3.11209 D31 -1.02810 0.00049 0.00000 -0.03975 -0.03924 -1.06733 D32 -2.93066 -0.00013 0.00000 -0.04900 -0.04902 -2.97967 D33 -0.81746 -0.00023 0.00000 -0.04836 -0.04832 -0.86578 D34 1.22430 0.00001 0.00000 -0.04567 -0.04532 1.17898 D35 1.04893 -0.00035 0.00000 -0.03442 -0.03432 1.01462 D36 -1.07270 -0.00009 0.00000 -0.03034 -0.03038 -1.10307 D37 3.13767 0.00006 0.00000 -0.02374 -0.02404 3.11363 D38 -0.86113 -0.00111 0.00000 -0.04339 -0.04338 -0.90451 D39 -2.98276 -0.00084 0.00000 -0.03931 -0.03944 -3.02220 D40 1.22760 -0.00070 0.00000 -0.03271 -0.03310 1.19450 D41 -3.13883 0.00021 0.00000 -0.02603 -0.02592 3.11844 D42 1.02272 0.00048 0.00000 -0.02195 -0.02197 1.00075 D43 -1.05010 0.00062 0.00000 -0.01535 -0.01563 -1.06573 D44 -1.11073 -0.00042 0.00000 -0.00842 -0.00814 -1.11887 D45 -2.94366 -0.00049 0.00000 -0.00427 -0.00426 -2.94792 D46 0.58888 -0.00111 0.00000 0.00005 -0.00015 0.58873 D47 1.76743 -0.00002 0.00000 -0.00943 -0.00919 1.75824 D48 -0.06550 -0.00010 0.00000 -0.00529 -0.00531 -0.07081 D49 -2.81615 -0.00072 0.00000 -0.00097 -0.00120 -2.81734 D50 -0.08314 0.00071 0.00000 0.03534 0.03533 -0.04781 D51 2.83932 0.00016 0.00000 0.02762 0.02758 2.86691 D52 -2.96187 0.00038 0.00000 0.03663 0.03666 -2.92522 D53 -0.03942 -0.00017 0.00000 0.02891 0.02891 -0.01050 D54 -0.78985 -0.00044 0.00000 -0.05937 -0.05940 -0.84925 D55 -2.81354 -0.00062 0.00000 -0.05909 -0.05932 -2.87286 D56 1.38062 -0.00082 0.00000 -0.06115 -0.06140 1.31922 D57 -2.53942 0.00023 0.00000 -0.06592 -0.06570 -2.60512 D58 1.72008 0.00005 0.00000 -0.06563 -0.06563 1.65445 D59 -0.36895 -0.00015 0.00000 -0.06770 -0.06770 -0.43665 D60 0.98279 -0.00031 0.00000 -0.06159 -0.06150 0.92129 D61 -1.04090 -0.00049 0.00000 -0.06131 -0.06143 -1.10232 D62 -3.12992 -0.00068 0.00000 -0.06338 -0.06350 3.08976 D63 1.15579 -0.00049 0.00000 -0.01419 -0.01442 1.14137 D64 -1.76404 0.00000 0.00000 -0.00740 -0.00763 -1.77168 D65 2.96746 -0.00040 0.00000 -0.01040 -0.01036 2.95710 D66 0.04763 0.00009 0.00000 -0.00361 -0.00357 0.04406 D67 -0.60139 0.00028 0.00000 -0.00628 -0.00608 -0.60748 D68 2.76196 0.00077 0.00000 0.00051 0.00070 2.76266 D69 -1.03008 -0.00002 0.00000 -0.06099 -0.06073 -1.09080 D70 1.15189 0.00000 0.00000 -0.06966 -0.06958 1.08232 D71 -3.10284 -0.00002 0.00000 -0.07206 -0.07180 3.10855 D72 0.75310 -0.00054 0.00000 -0.06263 -0.06261 0.69049 D73 2.93507 -0.00052 0.00000 -0.07130 -0.07146 2.86361 D74 -1.31966 -0.00054 0.00000 -0.07370 -0.07368 -1.39334 D75 -2.80659 0.00007 0.00000 -0.05873 -0.05861 -2.86520 D76 -0.62462 0.00009 0.00000 -0.06741 -0.06746 -0.69208 D77 1.40384 0.00007 0.00000 -0.06980 -0.06969 1.33415 D78 -0.26098 0.00064 0.00000 0.09023 0.09037 -0.17061 D79 -2.44434 0.00026 0.00000 0.10024 0.10047 -2.34386 D80 1.78772 0.00026 0.00000 0.10062 0.10066 1.88838 D81 1.89912 0.00084 0.00000 0.09145 0.09135 1.99047 D82 -0.28424 0.00046 0.00000 0.10147 0.10145 -0.18278 D83 -2.33537 0.00046 0.00000 0.10184 0.10164 -2.23373 D84 -2.33858 0.00059 0.00000 0.09027 0.09039 -2.24819 D85 1.76124 0.00021 0.00000 0.10029 0.10050 1.86174 D86 -0.28989 0.00021 0.00000 0.10067 0.10069 -0.18920 Item Value Threshold Converged? Maximum Force 0.005449 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.182219 0.001800 NO RMS Displacement 0.042715 0.001200 NO Predicted change in Energy=-1.038261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560578 1.172796 -0.260617 2 8 0 -2.113961 0.070918 0.387954 3 6 0 -1.625187 -1.114661 -0.154626 4 6 0 -0.547850 -0.725272 -1.094442 5 6 0 -0.504123 0.637803 -1.149910 6 1 0 -0.215832 -1.411201 -1.838220 7 1 0 -0.105666 1.235522 -1.936601 8 8 0 -2.046507 -2.184904 0.156863 9 8 0 -1.936320 2.287356 -0.067307 10 6 0 0.771435 -0.735646 1.337779 11 6 0 1.151465 -1.379779 0.190275 12 6 0 1.118729 1.338677 0.227281 13 6 0 0.726581 0.660356 1.347833 14 1 0 0.286564 -1.286194 2.119868 15 1 0 1.015605 -2.443085 0.120310 16 1 0 0.930193 2.393349 0.157790 17 1 0 0.199938 1.167960 2.131526 18 6 0 2.184474 -0.771188 -0.741277 19 1 0 1.987879 -1.067345 -1.762977 20 1 0 3.150916 -1.188017 -0.477368 21 6 0 2.250317 0.780061 -0.612215 22 1 0 2.269768 1.245508 -1.588353 23 1 0 3.172783 1.054401 -0.110969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393202 0.000000 3 C 2.290822 1.392441 0.000000 4 C 2.307281 2.298722 1.481733 0.000000 5 C 1.480931 2.297382 2.306189 1.364904 0.000000 6 H 3.312735 3.279546 2.215560 1.064866 2.180665 7 H 2.220276 3.285287 3.317791 2.179328 1.065325 8 O 3.418269 2.268631 1.191619 2.437676 3.471928 9 O 1.191971 2.269674 3.417331 3.472576 2.438082 10 C 3.411056 3.142964 2.848635 2.767006 3.114805 11 C 3.751549 3.578632 2.810523 2.228575 2.933889 12 C 2.728415 3.476106 3.700513 2.963836 2.240877 13 C 2.842675 3.055729 3.307398 3.083642 2.784575 14 H 3.889122 3.256347 2.976162 3.367888 3.875358 15 H 4.456054 4.023186 2.968852 2.621239 3.662636 16 H 2.805130 3.835823 4.351288 3.671307 2.617113 17 H 2.970150 3.098011 3.710516 3.814497 3.397733 18 C 4.246825 4.523367 3.869839 2.755436 3.062807 19 H 4.457226 4.769407 3.955159 2.644593 3.081145 20 H 5.274334 5.482028 4.787557 3.778330 4.140681 21 C 3.847179 4.533227 4.338075 3.213768 2.810034 22 H 4.054593 4.950004 4.774584 3.473743 2.873327 23 H 4.737207 5.400540 5.265668 4.239996 3.843513 6 7 8 9 10 6 H 0.000000 7 H 2.650840 0.000000 8 O 2.816087 4.455196 0.000000 9 O 4.446969 2.819913 4.479231 0.000000 10 C 3.393824 3.921272 3.381672 4.294735 0.000000 11 C 2.446483 3.597745 3.297934 4.800900 1.369706 12 C 3.689062 2.488407 4.737014 3.212491 2.378369 13 C 3.915408 3.436707 4.147762 3.426484 1.396759 14 H 3.991803 4.792477 3.178724 4.742911 1.072318 15 H 2.533192 4.361224 3.073194 5.579080 2.111208 16 H 4.446575 2.607689 5.460874 2.877290 3.347864 17 H 4.752243 4.080149 4.493051 3.263666 2.140177 18 C 2.715579 3.271150 4.550434 5.175893 2.514044 19 H 2.231645 3.117093 4.605539 5.434028 3.347305 20 H 3.638230 4.313725 5.330031 6.174653 3.026769 21 C 3.519461 2.740821 5.276855 4.482945 2.878704 22 H 3.646744 2.400846 5.783056 4.592408 3.838258 23 H 4.532692 3.756856 6.148644 5.255951 3.327103 11 12 13 14 15 11 C 0.000000 12 C 2.718905 0.000000 13 C 2.383824 1.367310 0.000000 14 H 2.116635 3.341307 2.139792 0.000000 15 H 1.074232 3.784680 3.349880 2.422423 0.000000 16 H 3.779750 1.073642 2.112090 4.219365 4.837334 17 H 3.341381 2.121195 1.072002 2.455710 4.213069 18 C 1.518314 2.554495 2.922182 3.471807 2.214459 19 H 2.147649 3.241218 3.775310 4.244862 2.526806 20 H 2.116677 3.318207 3.553202 3.867788 2.547934 21 C 2.552718 1.515684 2.485537 3.948419 3.528424 22 H 3.362476 2.151767 3.368237 4.908515 4.254195 23 H 3.178318 2.101039 2.875288 4.334199 4.115740 16 17 18 19 20 16 H 0.000000 17 H 2.435259 0.000000 18 C 3.520772 3.993954 0.000000 19 H 4.096883 4.833267 1.081772 0.000000 20 H 4.261598 4.589687 1.085083 1.737817 0.000000 21 C 2.222237 3.447120 1.558000 2.192267 2.168546 22 H 2.482140 4.257665 2.189035 2.336502 2.816514 23 H 2.625686 3.725518 2.169520 2.938526 2.272260 21 22 23 21 C 0.000000 22 H 1.081603 0.000000 23 H 1.085106 1.742017 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431504 -1.164447 -0.227751 2 8 0 2.001171 -0.033638 0.353422 3 6 0 1.476630 1.125874 -0.211627 4 6 0 0.363276 0.691190 -1.087427 5 6 0 0.331501 -0.673343 -1.089127 6 1 0 -0.008234 1.345102 -1.841297 7 1 0 -0.094758 -1.304316 -1.834173 8 8 0 1.899920 2.210967 0.040078 9 8 0 1.827066 -2.267402 -0.009077 10 6 0 -0.848127 0.783259 1.398603 11 6 0 -1.284863 1.379485 0.245402 12 6 0 -1.221939 -1.335151 0.384088 13 6 0 -0.788191 -0.610878 1.459647 14 1 0 -0.335248 1.367685 2.137025 15 1 0 -1.163395 2.440482 0.129187 16 1 0 -1.025546 -2.390006 0.346412 17 1 0 -0.222381 -1.083351 2.237989 18 6 0 -2.351266 0.726478 -0.615787 19 1 0 -2.202787 0.984925 -1.655685 20 1 0 -3.309538 1.144573 -0.325415 21 6 0 -2.395064 -0.819194 -0.425149 22 1 0 -2.452400 -1.321921 -1.381101 23 1 0 -3.291726 -1.082233 0.126449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2378300 0.8968761 0.6742734 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.3444452716 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006892 -0.001064 -0.001720 Ang= -0.82 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609837821 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0019 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 -0.000904106 0.000799945 -0.002138827 2 8 -0.000479645 -0.000138518 0.000737427 3 6 0.001266514 -0.001235676 0.001186362 4 6 -0.001726312 -0.003760286 -0.000782593 5 6 -0.001125875 0.004225717 -0.000161852 6 1 0.000678868 0.000130110 0.000049349 7 1 0.000399994 0.000045437 0.000317402 8 8 -0.000578617 0.000268881 -0.000398939 9 8 0.000386151 -0.000105647 0.000617399 10 6 -0.001302373 -0.000501259 0.000326357 11 6 0.001358364 -0.001366064 0.000029477 12 6 0.001634250 0.001211719 0.000857481 13 6 0.000513331 0.000352836 0.002257228 14 1 0.000050893 0.000206476 0.000158113 15 1 -0.000306208 0.000047687 -0.000174509 16 1 0.000215231 0.000078787 -0.000161287 17 1 -0.000696938 -0.000280865 -0.000200630 18 6 0.000264826 0.000113936 -0.000464480 19 1 0.001016212 -0.000154970 -0.000082501 20 1 -0.000314297 0.000246926 0.000688537 21 6 -0.000477121 -0.000089853 -0.002341945 22 1 0.000130370 0.000020205 -0.000144881 23 1 -0.000003515 -0.000115522 -0.000172689 ------------------------------------------------------------------- Cartesian Forces: Max 0.004225717 RMS 0.001041868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003728925 RMS 0.000478578 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 21 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 --- -0.06505 0.00029 0.00414 0.00522 0.00857 Eigenvalues --- 0.01193 0.01575 0.02008 0.02155 0.02269 Eigenvalues --- 0.02630 0.02839 0.03315 0.03476 0.04265 Eigenvalues --- 0.04640 0.04888 0.05134 0.05560 0.06424 Eigenvalues --- 0.07036 0.07336 0.07553 0.07812 0.08260 Eigenvalues --- 0.08495 0.09080 0.09344 0.10631 0.10962 Eigenvalues --- 0.11146 0.12738 0.12859 0.14152 0.15415 Eigenvalues --- 0.15822 0.19876 0.20256 0.23722 0.24515 Eigenvalues --- 0.24693 0.25001 0.25560 0.28322 0.29359 Eigenvalues --- 0.30155 0.31643 0.33659 0.35510 0.35527 Eigenvalues --- 0.35777 0.35801 0.35804 0.35837 0.36025 Eigenvalues --- 0.36053 0.37109 0.37158 0.40638 0.58493 Eigenvalues --- 0.61045 1.10350 1.116661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R13 R12 R7 1 0.53324 0.53198 0.25527 -0.15774 -0.15552 R17 D67 D15 D46 D20 1 -0.15403 0.12894 -0.12710 -0.12663 0.12371 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06983 -0.00671 0.00039 -0.06505 2 R2 -0.00168 0.01015 0.00146 0.00029 3 R3 -0.00018 -0.01058 -0.00005 0.00414 4 R4 0.07123 -0.00553 0.00013 0.00522 5 R5 0.00056 0.01081 0.00021 0.00857 6 R6 -0.00016 -0.01068 0.00023 0.01193 7 R7 0.00013 -0.15552 0.00107 0.01575 8 R8 0.00119 -0.00087 -0.00011 0.02008 9 R9 -0.41813 0.53324 -0.00014 0.02155 10 R10 0.00116 -0.00085 0.00001 0.02269 11 R11 -0.40378 0.53198 -0.00011 0.02630 12 R12 0.00926 -0.15774 0.00007 0.02839 13 R13 -0.25390 0.25527 0.00021 0.03315 14 R14 -0.00009 0.00150 0.00078 0.03476 15 R15 0.00039 0.00028 -0.00116 0.04265 16 R16 -0.01619 -0.00854 0.00021 0.04640 17 R17 0.00962 -0.15403 -0.00031 0.04888 18 R18 0.00043 0.00021 0.00006 0.05134 19 R19 -0.02107 -0.00350 -0.00013 0.05560 20 R20 -0.00007 0.00148 -0.00025 0.06424 21 R21 0.00016 0.00085 -0.00019 0.07036 22 R22 -0.00025 0.00093 0.00001 0.07336 23 R23 -0.07236 0.03360 0.00021 0.07553 24 R24 0.00017 -0.00084 0.00027 0.07812 25 R25 -0.00025 0.00146 0.00003 0.08260 26 A1 -0.07630 0.01513 -0.00029 0.08495 27 A2 0.06551 -0.02205 -0.00018 0.09080 28 A3 0.01086 0.00691 0.00020 0.09344 29 A4 0.04507 -0.04499 0.00103 0.10631 30 A5 -0.07372 0.01362 0.00033 0.10962 31 A6 0.06343 -0.02228 0.00055 0.11146 32 A7 0.00846 0.00943 0.00056 0.12738 33 A8 0.03183 0.01399 -0.00022 0.12859 34 A9 -0.14057 0.01235 -0.00020 0.14152 35 A10 0.04385 -0.05089 0.00001 0.15415 36 A11 0.06668 0.02197 0.00052 0.15822 37 A12 0.02507 -0.00322 -0.00027 0.19876 38 A13 0.01428 -0.05870 -0.00063 0.20256 39 A14 0.03727 0.01291 -0.00096 0.23722 40 A15 -0.14275 0.00848 0.00100 0.24515 41 A16 0.03485 -0.05069 -0.00127 0.24693 42 A17 0.06462 0.02382 -0.00017 0.25001 43 A18 0.04166 -0.00297 0.00145 0.25560 44 A19 0.00264 -0.05719 0.00067 0.28322 45 A20 0.05804 0.01005 -0.00042 0.29359 46 A21 -0.00959 0.00104 -0.00012 0.30155 47 A22 -0.05097 -0.00009 0.00075 0.31643 48 A23 0.01770 -0.04315 0.00285 0.33659 49 A24 0.03266 -0.02080 0.00017 0.35510 50 A25 0.03284 -0.06721 0.00030 0.35527 51 A26 0.06058 0.00283 0.00012 0.35777 52 A27 -0.12873 0.03558 -0.00020 0.35801 53 A28 0.03450 0.01232 -0.00017 0.35804 54 A29 0.01201 -0.04823 0.00022 0.35837 55 A30 0.04929 -0.02161 -0.00002 0.36025 56 A31 0.02229 -0.06444 -0.00024 0.36053 57 A32 0.05899 0.00618 0.00007 0.37109 58 A33 -0.12916 0.03572 0.00030 0.37158 59 A34 0.03466 0.01389 0.00210 0.40638 60 A35 0.05857 0.00709 -0.00023 0.58493 61 A36 -0.05115 -0.00243 0.00283 0.61045 62 A37 -0.01033 0.00210 -0.00001 1.10350 63 A38 0.01991 0.00029 -0.00003 1.11666 64 A39 0.01266 -0.00753 0.000001000.00000 65 A40 0.02249 0.01467 0.000001000.00000 66 A41 -0.00084 -0.00108 0.000001000.00000 67 A42 -0.04273 -0.00514 0.000001000.00000 68 A43 -0.01135 -0.00213 0.000001000.00000 69 A44 0.01775 0.02827 0.000001000.00000 70 A45 0.01726 -0.00689 0.000001000.00000 71 A46 0.01870 -0.00546 0.000001000.00000 72 A47 -0.03896 -0.01346 0.000001000.00000 73 A48 -0.01213 -0.00290 0.000001000.00000 74 A49 -0.00177 -0.00053 0.000001000.00000 75 D1 -0.21987 0.06785 0.000001000.00000 76 D2 -0.11667 0.04357 0.000001000.00000 77 D3 0.12844 -0.03677 0.000001000.00000 78 D4 0.04938 0.07873 0.000001000.00000 79 D5 0.06563 -0.01720 0.000001000.00000 80 D6 0.01270 -0.00953 0.000001000.00000 81 D7 -0.06637 0.10597 0.000001000.00000 82 D8 -0.05012 0.01004 0.000001000.00000 83 D9 0.22095 -0.06792 0.000001000.00000 84 D10 0.11736 -0.02415 0.000001000.00000 85 D11 -0.13032 0.03776 0.000001000.00000 86 D12 -0.05508 -0.07849 0.000001000.00000 87 D13 -0.07845 0.01776 0.000001000.00000 88 D14 -0.01491 -0.01085 0.000001000.00000 89 D15 0.06033 -0.12710 0.000001000.00000 90 D16 0.03696 -0.03085 0.000001000.00000 91 D17 0.00041 -0.00035 0.000001000.00000 92 D18 0.14397 -0.12106 0.000001000.00000 93 D19 0.06946 -0.05332 0.000001000.00000 94 D20 -0.14263 0.12371 0.000001000.00000 95 D21 0.00093 0.00300 0.000001000.00000 96 D22 -0.07359 0.07073 0.000001000.00000 97 D23 -0.07133 0.05261 0.000001000.00000 98 D24 0.07223 -0.06810 0.000001000.00000 99 D25 -0.00228 -0.00036 0.000001000.00000 100 D26 -0.14424 0.02304 0.000001000.00000 101 D27 -0.06804 0.00923 0.000001000.00000 102 D28 -0.02174 0.00539 0.000001000.00000 103 D29 -0.08781 0.01837 0.000001000.00000 104 D30 -0.01161 0.00456 0.000001000.00000 105 D31 0.03469 0.00072 0.000001000.00000 106 D32 -0.00596 0.01927 0.000001000.00000 107 D33 0.07024 0.00546 0.000001000.00000 108 D34 0.11654 0.00162 0.000001000.00000 109 D35 0.14079 -0.01313 0.000001000.00000 110 D36 0.06388 -0.00192 0.000001000.00000 111 D37 0.01519 0.00095 0.000001000.00000 112 D38 0.08212 -0.00814 0.000001000.00000 113 D39 0.00522 0.00307 0.000001000.00000 114 D40 -0.04347 0.00594 0.000001000.00000 115 D41 -0.00097 -0.00866 0.000001000.00000 116 D42 -0.07788 0.00254 0.000001000.00000 117 D43 -0.12657 0.00541 0.000001000.00000 118 D44 0.06529 -0.02775 0.000001000.00000 119 D45 -0.00129 0.02223 0.000001000.00000 120 D46 0.08718 -0.12663 0.000001000.00000 121 D47 0.04694 0.01874 0.000001000.00000 122 D48 -0.01964 0.06872 0.000001000.00000 123 D49 0.06883 -0.08014 0.000001000.00000 124 D50 0.00365 -0.00480 0.000001000.00000 125 D51 -0.01185 0.02861 0.000001000.00000 126 D52 0.01564 -0.05141 0.000001000.00000 127 D53 0.00013 -0.01800 0.000001000.00000 128 D54 -0.02640 0.02658 0.000001000.00000 129 D55 -0.04315 0.03197 0.000001000.00000 130 D56 -0.05085 0.03071 0.000001000.00000 131 D57 -0.04689 0.11325 0.000001000.00000 132 D58 -0.06365 0.11864 0.000001000.00000 133 D59 -0.07135 0.11739 0.000001000.00000 134 D60 0.03234 -0.02951 0.000001000.00000 135 D61 0.01558 -0.02412 0.000001000.00000 136 D62 0.00788 -0.02537 0.000001000.00000 137 D63 -0.08363 0.03389 0.000001000.00000 138 D64 -0.06264 0.00083 0.000001000.00000 139 D65 -0.00102 -0.01955 0.000001000.00000 140 D66 0.01997 -0.05261 0.000001000.00000 141 D67 -0.08521 0.12894 0.000001000.00000 142 D68 -0.06422 0.09589 0.000001000.00000 143 D69 0.05755 -0.02680 0.000001000.00000 144 D70 0.03275 -0.02868 0.000001000.00000 145 D71 0.05021 -0.03598 0.000001000.00000 146 D72 0.05797 -0.11323 0.000001000.00000 147 D73 0.03317 -0.11511 0.000001000.00000 148 D74 0.05064 -0.12241 0.000001000.00000 149 D75 -0.01749 0.03015 0.000001000.00000 150 D76 -0.04228 0.02826 0.000001000.00000 151 D77 -0.02482 0.02096 0.000001000.00000 152 D78 0.00235 -0.00724 0.000001000.00000 153 D79 -0.00385 -0.00898 0.000001000.00000 154 D80 0.02850 0.00132 0.000001000.00000 155 D81 0.01295 0.00007 0.000001000.00000 156 D82 0.00675 -0.00167 0.000001000.00000 157 D83 0.03910 0.00863 0.000001000.00000 158 D84 -0.01986 -0.00555 0.000001000.00000 159 D85 -0.02606 -0.00728 0.000001000.00000 160 D86 0.00629 0.00301 0.000001000.00000 RFO step: Lambda0=2.369364338D-06 Lambda=-1.45083083D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07199319 RMS(Int)= 0.00325873 Iteration 2 RMS(Cart)= 0.00399570 RMS(Int)= 0.00083935 Iteration 3 RMS(Cart)= 0.00000740 RMS(Int)= 0.00083932 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63277 0.00128 0.00000 0.00254 0.00285 2.63562 R2 2.79855 -0.00017 0.00000 0.00069 0.00059 2.79914 R3 2.25250 -0.00012 0.00000 -0.00119 -0.00119 2.25131 R4 2.63133 0.00094 0.00000 0.00513 0.00544 2.63678 R5 2.80007 0.00026 0.00000 0.00016 0.00002 2.80009 R6 2.25183 -0.00014 0.00000 -0.00045 -0.00045 2.25138 R7 2.57929 0.00373 0.00000 0.02164 0.02091 2.60021 R8 2.01230 0.00009 0.00000 0.00011 0.00011 2.01241 R9 4.21140 0.00075 0.00000 0.01786 0.01781 4.22921 R10 2.01317 -0.00006 0.00000 -0.00015 -0.00015 2.01303 R11 4.23464 0.00113 0.00000 -0.01232 -0.01248 4.22216 R12 2.58837 0.00120 0.00000 0.00397 0.00405 2.59242 R13 2.63949 0.00077 0.00000 0.00300 0.00312 2.64261 R14 2.02639 -0.00001 0.00000 -0.00005 -0.00005 2.02634 R15 2.03000 0.00000 0.00000 0.00007 0.00007 2.03008 R16 2.86920 0.00107 0.00000 0.00040 0.00054 2.86974 R17 2.58384 0.00189 0.00000 0.01386 0.01389 2.59773 R18 2.02889 0.00005 0.00000 0.00154 0.00154 2.03043 R19 2.86423 0.00134 0.00000 0.00303 0.00306 2.86729 R20 2.02579 0.00006 0.00000 0.00075 0.00075 2.02654 R21 2.04425 -0.00006 0.00000 0.00039 0.00039 2.04464 R22 2.05051 -0.00021 0.00000 -0.00064 -0.00064 2.04987 R23 2.94419 0.00043 0.00000 0.01287 0.01310 2.95729 R24 2.04393 0.00014 0.00000 0.00097 0.00097 2.04491 R25 2.05055 -0.00011 0.00000 -0.00067 -0.00067 2.04988 A1 1.85166 -0.00010 0.00000 0.00109 0.00050 1.85216 A2 2.13984 -0.00015 0.00000 -0.00191 -0.00220 2.13764 A3 2.29169 0.00025 0.00000 0.00085 0.00058 2.29226 A4 1.93112 0.00067 0.00000 0.00260 0.00296 1.93408 A5 1.85315 -0.00022 0.00000 -0.00029 -0.00081 1.85234 A6 2.13974 -0.00016 0.00000 -0.00342 -0.00357 2.13618 A7 2.29015 0.00040 0.00000 0.00441 0.00424 2.29438 A8 1.88758 -0.00014 0.00000 -0.00076 -0.00048 1.88710 A9 2.09490 0.00031 0.00000 0.01295 0.01305 2.10795 A10 1.68262 0.00015 0.00000 -0.04255 -0.04174 1.64088 A11 2.22045 -0.00007 0.00000 -0.00318 -0.00372 2.21673 A12 1.86742 -0.00012 0.00000 0.00700 0.00543 1.87285 A13 1.54652 -0.00019 0.00000 0.01101 0.01171 1.55823 A14 1.88969 -0.00021 0.00000 -0.00376 -0.00342 1.88626 A15 2.10316 0.00014 0.00000 -0.00080 -0.00053 2.10263 A16 1.60539 0.00070 0.00000 0.04595 0.04669 1.65208 A17 2.21718 0.00007 0.00000 0.00018 -0.00042 2.21676 A18 1.88659 -0.00039 0.00000 -0.00530 -0.00687 1.87973 A19 1.57828 -0.00018 0.00000 -0.02317 -0.02260 1.55568 A20 2.07711 0.00021 0.00000 0.00031 -0.00125 2.07586 A21 2.08867 0.00015 0.00000 0.01372 0.01374 2.10241 A22 2.08676 -0.00026 0.00000 -0.00001 -0.00006 2.08670 A23 1.70447 -0.00011 0.00000 -0.00158 -0.00101 1.70347 A24 1.72816 -0.00017 0.00000 -0.01441 -0.01409 1.71407 A25 1.61819 0.00019 0.00000 0.02005 0.01904 1.63723 A26 2.07712 -0.00001 0.00000 0.00271 0.00280 2.07992 A27 2.11096 -0.00006 0.00000 -0.00572 -0.00705 2.10392 A28 2.02956 0.00010 0.00000 0.00137 0.00265 2.03222 A29 1.71206 0.00001 0.00000 0.01179 0.01235 1.72441 A30 1.71155 -0.00015 0.00000 0.00180 0.00196 1.71351 A31 1.65591 -0.00004 0.00000 -0.02551 -0.02664 1.62927 A32 2.08290 0.00001 0.00000 -0.00210 -0.00203 2.08087 A33 2.07739 0.00004 0.00000 0.02219 0.02109 2.09847 A34 2.04575 0.00003 0.00000 -0.01533 -0.01426 2.03150 A35 2.07227 -0.00021 0.00000 0.00010 -0.00185 2.07042 A36 2.08782 -0.00012 0.00000 -0.00973 -0.01004 2.07778 A37 2.10031 0.00028 0.00000 -0.00616 -0.00665 2.09366 A38 1.92420 0.00021 0.00000 0.01309 0.01448 1.93868 A39 1.87840 -0.00027 0.00000 -0.02218 -0.02087 1.85753 A40 1.95738 0.00031 0.00000 0.01030 0.00544 1.96282 A41 1.86127 0.00000 0.00000 -0.00065 -0.00124 1.86003 A42 1.93746 -0.00019 0.00000 0.00874 0.00982 1.94728 A43 1.90148 -0.00009 0.00000 -0.01128 -0.00987 1.89161 A44 1.96199 0.00006 0.00000 0.00308 -0.00177 1.96022 A45 1.93338 0.00038 0.00000 0.00522 0.00671 1.94009 A46 1.86048 -0.00027 0.00000 -0.00511 -0.00375 1.85673 A47 1.93314 0.00012 0.00000 0.00995 0.01125 1.94439 A48 1.90278 -0.00030 0.00000 -0.00853 -0.00707 1.89571 A49 1.86796 -0.00002 0.00000 -0.00603 -0.00672 1.86123 D1 -0.14475 -0.00013 0.00000 -0.01091 -0.01070 -0.15545 D2 2.99628 0.00039 0.00000 0.03532 0.03554 3.03182 D3 0.09362 0.00025 0.00000 0.01717 0.01698 0.11060 D4 2.86061 0.00023 0.00000 0.00653 0.00637 2.86698 D5 -1.82270 0.00044 0.00000 0.00671 0.00763 -1.81506 D6 -3.04734 -0.00034 0.00000 -0.03466 -0.03497 -3.08232 D7 -0.28035 -0.00035 0.00000 -0.04530 -0.04559 -0.32594 D8 1.31953 -0.00015 0.00000 -0.04513 -0.04433 1.27520 D9 0.13835 -0.00009 0.00000 0.00080 0.00054 0.13889 D10 -3.01966 0.00036 0.00000 0.04035 0.03979 -2.97988 D11 -0.07559 0.00031 0.00000 0.01064 0.01079 -0.06480 D12 -2.82681 0.00012 0.00000 -0.00887 -0.00896 -2.83577 D13 1.84888 0.00021 0.00000 0.00139 0.00059 1.84947 D14 3.08439 -0.00019 0.00000 -0.03354 -0.03332 3.05107 D15 0.33317 -0.00038 0.00000 -0.05306 -0.05307 0.28010 D16 -1.27433 -0.00029 0.00000 -0.04280 -0.04352 -1.31784 D17 -0.01102 -0.00035 0.00000 -0.01686 -0.01686 -0.02788 D18 -2.74661 -0.00035 0.00000 -0.00497 -0.00526 -2.75187 D19 1.70649 0.00020 0.00000 0.03112 0.03147 1.73797 D20 2.70402 -0.00004 0.00000 0.00919 0.00939 2.71341 D21 -0.03157 -0.00004 0.00000 0.02108 0.02099 -0.01058 D22 -1.86165 0.00052 0.00000 0.05717 0.05772 -1.80393 D23 -1.80670 -0.00042 0.00000 0.02832 0.02789 -1.77880 D24 1.74090 -0.00042 0.00000 0.04022 0.03950 1.78039 D25 -0.08918 0.00013 0.00000 0.07630 0.07622 -0.01296 D26 -0.88412 0.00017 0.00000 -0.04579 -0.04595 -0.93007 D27 1.22978 0.00009 0.00000 -0.04703 -0.04679 1.18299 D28 -3.00865 0.00021 0.00000 -0.04350 -0.04228 -3.05093 D29 1.05720 0.00004 0.00000 -0.06073 -0.06053 0.99667 D30 -3.11209 -0.00003 0.00000 -0.06198 -0.06137 3.10973 D31 -1.06733 0.00009 0.00000 -0.05845 -0.05686 -1.12419 D32 -2.97967 -0.00012 0.00000 -0.05853 -0.05883 -3.03851 D33 -0.86578 -0.00020 0.00000 -0.05977 -0.05967 -0.92545 D34 1.17898 -0.00008 0.00000 -0.05625 -0.05516 1.12382 D35 1.01462 -0.00026 0.00000 -0.04973 -0.04948 0.96513 D36 -1.10307 -0.00023 0.00000 -0.05097 -0.05105 -1.15413 D37 3.11363 -0.00022 0.00000 -0.03028 -0.03147 3.08215 D38 -0.90451 -0.00023 0.00000 -0.06146 -0.06167 -0.96618 D39 -3.02220 -0.00020 0.00000 -0.06270 -0.06324 -3.08544 D40 1.19450 -0.00019 0.00000 -0.04201 -0.04366 1.15084 D41 3.11844 -0.00011 0.00000 -0.05022 -0.05009 3.06835 D42 1.00075 -0.00008 0.00000 -0.05146 -0.05166 0.94909 D43 -1.06573 -0.00007 0.00000 -0.03078 -0.03209 -1.09782 D44 -1.11887 -0.00055 0.00000 -0.03911 -0.03881 -1.15768 D45 -2.94792 -0.00029 0.00000 -0.02193 -0.02238 -2.97030 D46 0.58873 -0.00041 0.00000 -0.01757 -0.01845 0.57028 D47 1.75824 -0.00020 0.00000 0.02012 0.02087 1.77911 D48 -0.07081 0.00006 0.00000 0.03730 0.03730 -0.03351 D49 -2.81734 -0.00006 0.00000 0.04167 0.04122 -2.77612 D50 -0.04781 0.00033 0.00000 0.08662 0.08660 0.03880 D51 2.86691 0.00011 0.00000 0.00841 0.00868 2.87558 D52 -2.92522 -0.00008 0.00000 0.02534 0.02535 -2.89987 D53 -0.01050 -0.00031 0.00000 -0.05287 -0.05258 -0.06308 D54 -0.84925 -0.00022 0.00000 -0.14073 -0.14065 -0.98990 D55 -2.87286 -0.00018 0.00000 -0.13440 -0.13491 -3.00777 D56 1.31922 -0.00009 0.00000 -0.11219 -0.11258 1.20664 D57 -2.60512 -0.00020 0.00000 -0.15036 -0.14999 -2.75511 D58 1.65445 -0.00016 0.00000 -0.14403 -0.14425 1.51020 D59 -0.43665 -0.00007 0.00000 -0.12182 -0.12192 -0.55857 D60 0.92129 -0.00030 0.00000 -0.14645 -0.14628 0.77501 D61 -1.10232 -0.00026 0.00000 -0.14012 -0.14054 -1.24286 D62 3.08976 -0.00016 0.00000 -0.11791 -0.11821 2.97155 D63 1.14137 0.00014 0.00000 -0.03733 -0.03762 1.10375 D64 -1.77168 0.00042 0.00000 0.04192 0.04148 -1.73020 D65 2.95710 -0.00004 0.00000 -0.02856 -0.02829 2.92881 D66 0.04406 0.00024 0.00000 0.05070 0.05081 0.09487 D67 -0.60748 0.00017 0.00000 -0.01987 -0.01893 -0.62641 D68 2.76266 0.00045 0.00000 0.05938 0.06017 2.82283 D69 -1.09080 -0.00055 0.00000 -0.12601 -0.12530 -1.21610 D70 1.08232 -0.00006 0.00000 -0.10669 -0.10661 0.97571 D71 3.10855 -0.00004 0.00000 -0.11405 -0.11328 2.99527 D72 0.69049 -0.00056 0.00000 -0.12268 -0.12267 0.56782 D73 2.86361 -0.00006 0.00000 -0.10336 -0.10398 2.75963 D74 -1.39334 -0.00005 0.00000 -0.11073 -0.11065 -1.50399 D75 -2.86520 -0.00036 0.00000 -0.11125 -0.11094 -2.97614 D76 -0.69208 0.00013 0.00000 -0.09193 -0.09225 -0.78433 D77 1.33415 0.00015 0.00000 -0.09930 -0.09892 1.23523 D78 -0.17061 0.00048 0.00000 0.17623 0.17616 0.00555 D79 -2.34386 -0.00016 0.00000 0.15952 0.15995 -2.18391 D80 1.88838 -0.00002 0.00000 0.16622 0.16591 2.05429 D81 1.99047 0.00084 0.00000 0.20742 0.20695 2.19742 D82 -0.18278 0.00020 0.00000 0.19072 0.19074 0.00796 D83 -2.23373 0.00034 0.00000 0.19741 0.19670 -2.03702 D84 -2.24819 0.00067 0.00000 0.20487 0.20510 -2.04309 D85 1.86174 0.00004 0.00000 0.18816 0.18889 2.05063 D86 -0.18920 0.00018 0.00000 0.19486 0.19485 0.00565 Item Value Threshold Converged? Maximum Force 0.003729 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.353021 0.001800 NO RMS Displacement 0.071930 0.001200 NO Predicted change in Energy=-1.222404D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592056 1.163285 -0.220248 2 8 0 -2.116910 0.024423 0.390275 3 6 0 -1.604197 -1.133331 -0.195945 4 6 0 -0.539572 -0.687534 -1.125142 5 6 0 -0.517051 0.688248 -1.121792 6 1 0 -0.181085 -1.332644 -1.892852 7 1 0 -0.129387 1.325088 -1.882649 8 8 0 -2.030458 -2.217558 0.053330 9 8 0 -1.970124 2.261986 0.042842 10 6 0 0.736094 -0.729104 1.339371 11 6 0 1.125334 -1.383872 0.198432 12 6 0 1.146212 1.337149 0.221507 13 6 0 0.768572 0.668747 1.361823 14 1 0 0.238950 -1.259408 2.127682 15 1 0 0.953878 -2.441255 0.117173 16 1 0 0.988321 2.398086 0.158690 17 1 0 0.243823 1.189359 2.138766 18 6 0 2.210788 -0.804561 -0.691705 19 1 0 2.138761 -1.195692 -1.697939 20 1 0 3.155846 -1.154731 -0.290557 21 6 0 2.220065 0.760313 -0.681993 22 1 0 2.144653 1.161923 -1.683992 23 1 0 3.170170 1.098497 -0.282474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394711 0.000000 3 C 2.296777 1.395322 0.000000 4 C 2.313458 2.300297 1.481745 0.000000 5 C 1.481242 2.299252 2.314569 1.375970 0.000000 6 H 3.319353 3.286597 2.223616 1.064922 2.188929 7 H 2.220171 3.287577 3.326239 2.189227 1.065248 8 O 3.420109 2.268807 1.191379 2.439777 3.480664 9 O 1.191342 2.269128 3.423317 3.479990 2.438123 10 C 3.381395 3.099713 2.827995 2.775405 3.104284 11 C 3.748002 3.540092 2.769232 2.238001 2.955352 12 C 2.779116 3.521320 3.720522 2.958829 2.234271 13 C 2.884455 3.112084 3.362166 3.120213 2.796703 14 H 3.838594 3.196386 2.968557 3.393229 3.863157 15 H 4.425872 3.947644 2.890062 2.617112 3.673208 16 H 2.885597 3.915401 4.395204 3.674742 2.613298 17 H 2.989328 3.160278 3.776367 3.845716 3.385451 18 C 4.307704 4.537275 3.861085 2.786762 3.139197 19 H 4.654819 4.894900 4.033560 2.785640 3.306737 20 H 5.284006 5.445722 4.761031 3.817187 4.192576 21 C 3.861070 4.527764 4.295011 3.147736 2.773162 22 H 4.013171 4.874157 4.640727 3.307245 2.761359 23 H 4.763073 5.436859 5.270970 4.202640 3.803730 6 7 8 9 10 6 H 0.000000 7 H 2.658255 0.000000 8 O 2.826815 4.462335 0.000000 9 O 4.457459 2.823758 4.479962 0.000000 10 C 3.413611 3.917930 3.394585 4.236888 0.000000 11 C 2.466338 3.639188 3.267279 4.785223 1.371849 12 C 3.655136 2.460644 4.770268 3.255579 2.384789 13 C 3.937045 3.429827 4.228177 3.431993 1.398408 14 H 4.043079 4.785191 3.220434 4.650461 1.072292 15 H 2.560734 4.399783 2.993390 5.538573 2.114866 16 H 4.415278 2.562745 5.516185 2.963839 3.352154 17 H 4.774410 4.040976 4.596573 3.231871 2.135852 18 C 2.728127 3.380854 4.532086 5.236726 2.511112 19 H 2.332044 3.396019 4.636113 5.645245 3.377932 20 H 3.705956 4.413277 5.305244 6.169334 2.948393 21 C 3.407664 2.698235 5.241695 4.509778 2.916581 22 H 3.416949 2.288524 5.645417 4.596029 3.834155 23 H 4.442372 3.674096 6.177015 5.280356 3.448946 11 12 13 14 15 11 C 0.000000 12 C 2.721199 0.000000 13 C 2.386211 1.374661 0.000000 14 H 2.126776 3.346451 2.141220 0.000000 15 H 1.074271 3.784734 3.354937 2.439269 0.000000 16 H 3.784648 1.074459 2.118119 4.220871 4.839641 17 H 3.341179 2.124154 1.072398 2.448797 4.215729 18 C 1.518603 2.560117 2.909914 3.470443 2.216499 19 H 2.158394 3.329370 3.836103 4.271851 2.500001 20 H 2.101093 3.241960 3.428485 3.790398 2.582643 21 C 2.563419 1.517304 2.508465 3.987275 3.534393 22 H 3.326200 2.158359 3.378433 4.901368 4.200599 23 H 3.251888 2.099371 2.942120 4.467731 4.195415 16 17 18 19 20 16 H 0.000000 17 H 2.436390 0.000000 18 C 3.531932 3.981988 0.000000 19 H 4.205451 4.898934 1.081978 0.000000 20 H 4.185988 4.458278 1.084746 1.736912 0.000000 21 C 2.215003 3.470776 1.564932 2.205609 2.167096 22 H 2.502135 4.269354 2.203649 2.357664 2.886358 23 H 2.577600 3.799231 2.170141 2.886286 2.253288 21 22 23 21 C 0.000000 22 H 1.082119 0.000000 23 H 1.084750 1.737804 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465854 -1.148242 -0.231110 2 8 0 2.002117 -0.000001 0.351284 3 6 0 1.447723 1.148407 -0.215045 4 6 0 0.348451 0.684624 -1.093722 5 6 0 0.344889 -0.691312 -1.084767 6 1 0 -0.053077 1.321802 -1.846608 7 1 0 -0.067973 -1.336324 -1.825211 8 8 0 1.869953 2.239261 0.011106 9 8 0 1.870370 -2.240695 0.018304 10 6 0 -0.815189 0.718720 1.425733 11 6 0 -1.264405 1.363666 0.301358 12 6 0 -1.247070 -1.357276 0.334433 13 6 0 -0.827534 -0.679343 1.454294 14 1 0 -0.290276 1.258791 2.189015 15 1 0 -1.111241 2.422936 0.208910 16 1 0 -1.077703 -2.416227 0.268091 17 1 0 -0.261213 -1.189756 2.208480 18 6 0 -2.380897 0.766256 -0.536914 19 1 0 -2.359682 1.154344 -1.546673 20 1 0 -3.311590 1.105229 -0.094667 21 6 0 -2.368362 -0.798551 -0.521569 22 1 0 -2.332751 -1.203062 -1.524606 23 1 0 -3.294772 -1.147938 -0.078425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2326924 0.8933139 0.6720552 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8269016278 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.008927 -0.000173 -0.003738 Ang= -1.11 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609810197 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0020 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 0.005430689 -0.001077367 0.005192893 2 8 0.000302771 -0.000401736 -0.000547614 3 6 -0.004459192 0.002400063 -0.004902168 4 6 0.001560291 0.006297451 0.002424086 5 6 -0.002254833 -0.005832796 -0.000897256 6 1 0.000275967 -0.000251903 0.000282170 7 1 -0.000521439 -0.000562518 -0.000305021 8 8 0.001614526 -0.000921726 0.001412874 9 8 -0.001937083 0.000619984 -0.001675387 10 6 0.006746425 0.000922126 0.000523490 11 6 -0.002215919 0.000055402 -0.000303951 12 6 -0.000715890 -0.000470991 0.001813900 13 6 -0.005608325 -0.000599128 -0.006658340 14 1 -0.001152924 -0.000219767 -0.001287181 15 1 -0.000074142 0.000134149 0.000244877 16 1 -0.000110789 -0.000266003 0.000399814 17 1 0.001866732 0.000652413 0.000720997 18 6 0.001047011 0.001882008 0.002218880 19 1 -0.001134596 0.000671112 0.000224402 20 1 0.000515433 -0.000133784 -0.000183119 21 6 0.000998879 -0.002071174 0.001304889 22 1 -0.000897143 -0.000409140 0.000492575 23 1 0.000723552 -0.000416675 -0.000495811 ------------------------------------------------------------------- Cartesian Forces: Max 0.006746425 RMS 0.002313930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005607170 RMS 0.000873432 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 14 15 16 17 19 20 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 --- -0.06363 0.00138 0.00338 0.00483 0.01039 Eigenvalues --- 0.01425 0.01862 0.02063 0.02194 0.02265 Eigenvalues --- 0.02633 0.02859 0.03100 0.03401 0.04634 Eigenvalues --- 0.04800 0.05046 0.05111 0.05555 0.06385 Eigenvalues --- 0.07059 0.07384 0.07524 0.07829 0.08337 Eigenvalues --- 0.08507 0.09045 0.09349 0.10596 0.11118 Eigenvalues --- 0.11165 0.12812 0.12877 0.14084 0.15322 Eigenvalues --- 0.15859 0.19999 0.20194 0.23742 0.24625 Eigenvalues --- 0.24632 0.24985 0.25591 0.28344 0.29359 Eigenvalues --- 0.30157 0.31776 0.33849 0.35510 0.35536 Eigenvalues --- 0.35777 0.35803 0.35806 0.35843 0.36025 Eigenvalues --- 0.36055 0.37110 0.37165 0.41044 0.58507 Eigenvalues --- 0.61186 1.10350 1.116871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R13 R7 R12 1 0.54824 0.52981 0.22563 -0.16153 -0.15583 R17 D67 D20 D15 D7 1 -0.15368 0.13843 0.13400 -0.13390 0.13363 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07056 -0.00302 0.00149 -0.06363 2 R2 -0.00082 0.00907 0.00000 0.00138 3 R3 -0.00014 -0.00917 -0.00010 0.00338 4 R4 0.07063 -0.00275 0.00011 0.00483 5 R5 -0.00048 0.01176 0.00013 0.01039 6 R6 -0.00014 -0.00957 -0.00069 0.01425 7 R7 -0.00100 -0.16153 0.00174 0.01862 8 R8 0.00116 -0.00084 -0.00161 0.02063 9 R9 -0.41966 0.54824 -0.00046 0.02194 10 R10 0.00113 -0.00220 0.00044 0.02265 11 R11 -0.40158 0.52981 0.00002 0.02633 12 R12 0.00918 -0.15583 -0.00024 0.02859 13 R13 -0.25396 0.22563 0.00038 0.03100 14 R14 -0.00009 -0.00015 -0.00045 0.03401 15 R15 0.00038 0.00007 0.00084 0.04634 16 R16 -0.01898 -0.01338 -0.00262 0.04800 17 R17 0.00877 -0.15368 0.00371 0.05046 18 R18 0.00036 0.00008 0.00058 0.05111 19 R19 -0.01882 -0.00308 0.00014 0.05555 20 R20 -0.00010 0.00198 -0.00019 0.06385 21 R21 0.00014 -0.00017 -0.00002 0.07059 22 R22 -0.00022 0.00236 0.00151 0.07384 23 R23 -0.07278 0.02846 0.00016 0.07524 24 R24 0.00013 -0.00219 0.00029 0.07829 25 R25 -0.00022 0.00227 -0.00022 0.08337 26 A1 -0.07660 0.01115 -0.00058 0.08507 27 A2 0.06368 -0.01567 0.00020 0.09045 28 A3 0.00787 0.00640 0.00067 0.09349 29 A4 0.04444 -0.04462 -0.00061 0.10596 30 A5 -0.07428 0.01051 -0.00224 0.11118 31 A6 0.06560 -0.01523 -0.00156 0.11165 32 A7 0.01123 0.00399 0.00132 0.12812 33 A8 0.03424 0.01435 0.00055 0.12877 34 A9 -0.14023 0.00538 -0.00002 0.14084 35 A10 0.04214 -0.05083 -0.00058 0.15322 36 A11 0.06616 0.02563 -0.00162 0.15859 37 A12 0.02556 -0.00451 0.00039 0.19999 38 A13 0.01303 -0.05743 0.00034 0.20194 39 A14 0.03497 0.01725 0.00142 0.23742 40 A15 -0.14352 0.01016 0.00045 0.24625 41 A16 0.03536 -0.07236 -0.00130 0.24632 42 A17 0.06702 0.02468 -0.00070 0.24985 43 A18 0.04118 -0.00492 -0.00003 0.25591 44 A19 0.00407 -0.04949 -0.00135 0.28344 45 A20 0.05873 0.01023 0.00041 0.29359 46 A21 -0.00972 -0.00055 -0.00028 0.30157 47 A22 -0.05161 -0.00670 -0.00105 0.31776 48 A23 0.01980 -0.04128 -0.00576 0.33849 49 A24 0.03339 -0.02431 -0.00015 0.35510 50 A25 0.03046 -0.06196 -0.00125 0.35536 51 A26 0.06037 0.00752 0.00020 0.35777 52 A27 -0.12931 0.03274 0.00030 0.35803 53 A28 0.03538 0.00939 0.00064 0.35806 54 A29 0.00898 -0.03988 -0.00085 0.35843 55 A30 0.04928 -0.02498 0.00008 0.36025 56 A31 0.02535 -0.06687 0.00034 0.36055 57 A32 0.05958 0.00718 0.00009 0.37110 58 A33 -0.12987 0.03300 -0.00094 0.37165 59 A34 0.03575 0.01294 -0.00396 0.41044 60 A35 0.05832 0.01149 0.00017 0.58507 61 A36 -0.05020 -0.00570 -0.00370 0.61186 62 A37 -0.01085 0.00321 -0.00019 1.10350 63 A38 0.01901 0.00063 0.00086 1.11687 64 A39 0.01566 -0.01095 0.000001000.00000 65 A40 0.02029 0.01732 0.000001000.00000 66 A41 -0.00120 0.00128 0.000001000.00000 67 A42 -0.04208 -0.00080 0.000001000.00000 68 A43 -0.01081 -0.00924 0.000001000.00000 69 A44 0.02045 0.02151 0.000001000.00000 70 A45 0.01754 -0.00309 0.000001000.00000 71 A46 0.01699 -0.00063 0.000001000.00000 72 A47 -0.04124 -0.00470 0.000001000.00000 73 A48 -0.01160 -0.01383 0.000001000.00000 74 A49 -0.00120 -0.00065 0.000001000.00000 75 D1 -0.22023 0.05559 0.000001000.00000 76 D2 -0.11767 0.01732 0.000001000.00000 77 D3 0.12783 -0.03705 0.000001000.00000 78 D4 0.05165 0.09141 0.000001000.00000 79 D5 0.06304 -0.00798 0.000001000.00000 80 D6 0.01430 0.00517 0.000001000.00000 81 D7 -0.06188 0.13363 0.000001000.00000 82 D8 -0.05050 0.03423 0.000001000.00000 83 D9 0.22156 -0.04747 0.000001000.00000 84 D10 0.11827 -0.01814 0.000001000.00000 85 D11 -0.13054 0.01745 0.000001000.00000 86 D12 -0.05266 -0.10052 0.000001000.00000 87 D13 -0.08094 -0.00357 0.000001000.00000 88 D14 -0.01335 -0.01593 0.000001000.00000 89 D15 0.06453 -0.13390 0.000001000.00000 90 D16 0.03626 -0.03696 0.000001000.00000 91 D17 0.00000 0.01236 0.000001000.00000 92 D18 0.14326 -0.12261 0.000001000.00000 93 D19 0.06960 -0.06404 0.000001000.00000 94 D20 -0.14124 0.13400 0.000001000.00000 95 D21 0.00201 -0.00097 0.000001000.00000 96 D22 -0.07165 0.05760 0.000001000.00000 97 D23 -0.06993 0.06552 0.000001000.00000 98 D24 0.07332 -0.06945 0.000001000.00000 99 D25 -0.00033 -0.01088 0.000001000.00000 100 D26 -0.14120 0.02227 0.000001000.00000 101 D27 -0.06544 0.01392 0.000001000.00000 102 D28 -0.01830 0.00766 0.000001000.00000 103 D29 -0.08476 0.01846 0.000001000.00000 104 D30 -0.00900 0.01011 0.000001000.00000 105 D31 0.03814 0.00385 0.000001000.00000 106 D32 -0.00269 0.02253 0.000001000.00000 107 D33 0.07308 0.01417 0.000001000.00000 108 D34 0.12022 0.00791 0.000001000.00000 109 D35 0.14457 -0.00952 0.000001000.00000 110 D36 0.06665 0.00018 0.000001000.00000 111 D37 0.01842 0.00331 0.000001000.00000 112 D38 0.08547 -0.00005 0.000001000.00000 113 D39 0.00754 0.00965 0.000001000.00000 114 D40 -0.04068 0.01278 0.000001000.00000 115 D41 0.00193 -0.00576 0.000001000.00000 116 D42 -0.07599 0.00394 0.000001000.00000 117 D43 -0.12421 0.00707 0.000001000.00000 118 D44 0.06809 -0.01419 0.000001000.00000 119 D45 0.00011 0.03747 0.000001000.00000 120 D46 0.08682 -0.10557 0.000001000.00000 121 D47 0.04768 0.00160 0.000001000.00000 122 D48 -0.02030 0.05326 0.000001000.00000 123 D49 0.06641 -0.08978 0.000001000.00000 124 D50 0.00033 -0.01759 0.000001000.00000 125 D51 -0.01132 0.01523 0.000001000.00000 126 D52 0.01570 -0.03395 0.000001000.00000 127 D53 0.00405 -0.00113 0.000001000.00000 128 D54 -0.02140 0.01190 0.000001000.00000 129 D55 -0.03861 0.01629 0.000001000.00000 130 D56 -0.04669 0.02475 0.000001000.00000 131 D57 -0.03960 0.09249 0.000001000.00000 132 D58 -0.05682 0.09688 0.000001000.00000 133 D59 -0.06489 0.10534 0.000001000.00000 134 D60 0.03799 -0.04620 0.000001000.00000 135 D61 0.02077 -0.04181 0.000001000.00000 136 D62 0.01270 -0.03335 0.000001000.00000 137 D63 -0.08140 0.04297 0.000001000.00000 138 D64 -0.06277 0.01141 0.000001000.00000 139 D65 0.00079 -0.00912 0.000001000.00000 140 D66 0.01943 -0.04067 0.000001000.00000 141 D67 -0.08441 0.13843 0.000001000.00000 142 D68 -0.06578 0.10687 0.000001000.00000 143 D69 0.06187 -0.03660 0.000001000.00000 144 D70 0.03659 -0.02869 0.000001000.00000 145 D71 0.05386 -0.03141 0.000001000.00000 146 D72 0.06368 -0.11793 0.000001000.00000 147 D73 0.03840 -0.11002 0.000001000.00000 148 D74 0.05567 -0.11274 0.000001000.00000 149 D75 -0.01230 0.02410 0.000001000.00000 150 D76 -0.03758 0.03201 0.000001000.00000 151 D77 -0.02031 0.02929 0.000001000.00000 152 D78 -0.00163 0.00296 0.000001000.00000 153 D79 -0.00847 -0.00589 0.000001000.00000 154 D80 0.02403 0.00611 0.000001000.00000 155 D81 0.00632 0.01671 0.000001000.00000 156 D82 -0.00052 0.00786 0.000001000.00000 157 D83 0.03198 0.01986 0.000001000.00000 158 D84 -0.02596 0.01214 0.000001000.00000 159 D85 -0.03280 0.00329 0.000001000.00000 160 D86 -0.00030 0.01529 0.000001000.00000 RFO step: Lambda0=3.473098382D-05 Lambda=-1.11430216D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00774773 RMS(Int)= 0.00012711 Iteration 2 RMS(Cart)= 0.00009682 RMS(Int)= 0.00009647 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63562 -0.00103 0.00000 -0.00095 -0.00095 2.63468 R2 2.79914 -0.00037 0.00000 -0.00116 -0.00115 2.79799 R3 2.25131 0.00082 0.00000 0.00073 0.00073 2.25204 R4 2.63678 -0.00122 0.00000 -0.00111 -0.00111 2.63567 R5 2.80009 -0.00057 0.00000 -0.00249 -0.00251 2.79759 R6 2.25138 0.00056 0.00000 0.00063 0.00063 2.25201 R7 2.60021 -0.00561 0.00000 -0.00750 -0.00756 2.59265 R8 2.01241 0.00004 0.00000 0.00014 0.00014 2.01255 R9 4.22921 0.00027 0.00000 -0.01332 -0.01336 4.21585 R10 2.01303 -0.00031 0.00000 -0.00042 -0.00042 2.01261 R11 4.22216 -0.00060 0.00000 -0.02057 -0.02057 4.20160 R12 2.59242 -0.00268 0.00000 -0.00238 -0.00235 2.59007 R13 2.64261 -0.00117 0.00000 -0.00642 -0.00631 2.63630 R14 2.02634 -0.00030 0.00000 -0.00038 -0.00038 2.02596 R15 2.03008 -0.00014 0.00000 -0.00045 -0.00045 2.02963 R16 2.86974 -0.00120 0.00000 -0.00250 -0.00253 2.86721 R17 2.59773 -0.00413 0.00000 -0.00628 -0.00621 2.59152 R18 2.03043 -0.00027 0.00000 -0.00069 -0.00069 2.02974 R19 2.86729 -0.00013 0.00000 0.00081 0.00079 2.86808 R20 2.02654 -0.00007 0.00000 -0.00033 -0.00033 2.02621 R21 2.04464 -0.00038 0.00000 -0.00064 -0.00064 2.04400 R22 2.04987 0.00042 0.00000 0.00065 0.00065 2.05052 R23 2.95729 -0.00282 0.00000 -0.00874 -0.00880 2.94850 R24 2.04491 -0.00055 0.00000 -0.00098 -0.00098 2.04392 R25 2.04988 0.00032 0.00000 0.00057 0.00057 2.05045 A1 1.85216 0.00000 0.00000 -0.00002 -0.00019 1.85197 A2 2.13764 0.00002 0.00000 0.00174 0.00146 2.13910 A3 2.29226 0.00007 0.00000 0.00008 -0.00019 2.29207 A4 1.93408 -0.00117 0.00000 -0.00164 -0.00154 1.93253 A5 1.85234 0.00032 0.00000 -0.00035 -0.00051 1.85183 A6 2.13618 0.00043 0.00000 0.00257 0.00234 2.13852 A7 2.29438 -0.00071 0.00000 -0.00139 -0.00161 2.29277 A8 1.88710 0.00023 0.00000 0.00085 0.00078 1.88787 A9 2.10795 -0.00046 0.00000 -0.00486 -0.00489 2.10306 A10 1.64088 0.00045 0.00000 0.00977 0.00977 1.65064 A11 2.21673 0.00002 0.00000 -0.00131 -0.00131 2.21542 A12 1.87285 0.00026 0.00000 0.00471 0.00466 1.87751 A13 1.55823 -0.00018 0.00000 -0.00085 -0.00080 1.55743 A14 1.88626 0.00066 0.00000 0.00125 0.00122 1.88749 A15 2.10263 0.00007 0.00000 0.00141 0.00139 2.10402 A16 1.65208 -0.00116 0.00000 -0.00425 -0.00423 1.64785 A17 2.21676 -0.00053 0.00000 -0.00205 -0.00201 2.21475 A18 1.87973 0.00035 0.00000 -0.00104 -0.00108 1.87865 A19 1.55568 0.00023 0.00000 0.00337 0.00338 1.55906 A20 2.07586 0.00008 0.00000 -0.00088 -0.00117 2.07469 A21 2.10241 -0.00078 0.00000 -0.00708 -0.00741 2.09500 A22 2.08670 0.00044 0.00000 -0.00056 -0.00094 2.08576 A23 1.70347 -0.00073 0.00000 0.00525 0.00523 1.70870 A24 1.71407 0.00016 0.00000 0.00338 0.00335 1.71742 A25 1.63723 0.00075 0.00000 0.00152 0.00158 1.63881 A26 2.07992 0.00034 0.00000 0.00122 0.00123 2.08114 A27 2.10392 -0.00054 0.00000 -0.00714 -0.00718 2.09673 A28 2.03222 0.00014 0.00000 0.00192 0.00188 2.03410 A29 1.72441 -0.00093 0.00000 -0.01326 -0.01326 1.71115 A30 1.71351 0.00011 0.00000 0.00312 0.00306 1.71658 A31 1.62927 0.00082 0.00000 0.00961 0.00963 1.63890 A32 2.08087 0.00012 0.00000 -0.00085 -0.00083 2.08003 A33 2.09847 -0.00030 0.00000 -0.00168 -0.00165 2.09682 A34 2.03150 0.00019 0.00000 0.00299 0.00294 2.03444 A35 2.07042 0.00048 0.00000 0.00489 0.00452 2.07494 A36 2.07778 0.00046 0.00000 0.00811 0.00765 2.08543 A37 2.09366 -0.00055 0.00000 0.00194 0.00141 2.09506 A38 1.93868 -0.00042 0.00000 -0.00658 -0.00662 1.93206 A39 1.85753 0.00038 0.00000 0.00573 0.00575 1.86327 A40 1.96282 0.00009 0.00000 -0.00020 -0.00027 1.96255 A41 1.86003 0.00025 0.00000 0.00299 0.00301 1.86305 A42 1.94728 -0.00034 0.00000 -0.00619 -0.00619 1.94108 A43 1.89161 0.00012 0.00000 0.00544 0.00542 1.89704 A44 1.96022 -0.00005 0.00000 0.00256 0.00251 1.96273 A45 1.94009 -0.00061 0.00000 -0.00829 -0.00826 1.93183 A46 1.85673 0.00094 0.00000 0.00776 0.00774 1.86447 A47 1.94439 -0.00004 0.00000 -0.00454 -0.00457 1.93982 A48 1.89571 -0.00031 0.00000 0.00156 0.00156 1.89727 A49 1.86123 0.00012 0.00000 0.00179 0.00181 1.86304 D1 -0.15545 0.00051 0.00000 0.00354 0.00353 -0.15192 D2 3.03182 -0.00134 0.00000 -0.03279 -0.03282 2.99900 D3 0.11060 -0.00115 0.00000 -0.01775 -0.01776 0.09285 D4 2.86698 -0.00080 0.00000 -0.01684 -0.01682 2.85016 D5 -1.81506 -0.00122 0.00000 -0.01529 -0.01526 -1.83032 D6 -3.08232 0.00093 0.00000 0.02313 0.02311 -3.05921 D7 -0.32594 0.00127 0.00000 0.02405 0.02404 -0.30190 D8 1.27520 0.00085 0.00000 0.02560 0.02561 1.30081 D9 0.13889 0.00042 0.00000 0.01104 0.01102 0.14991 D10 -2.97988 -0.00118 0.00000 -0.02225 -0.02235 -3.00223 D11 -0.06480 -0.00127 0.00000 -0.02246 -0.02245 -0.08725 D12 -2.83577 -0.00077 0.00000 -0.00919 -0.00922 -2.84499 D13 1.84947 -0.00078 0.00000 -0.01362 -0.01364 1.83583 D14 3.05107 0.00056 0.00000 0.01512 0.01511 3.06618 D15 0.28010 0.00107 0.00000 0.02839 0.02835 0.30845 D16 -1.31784 0.00105 0.00000 0.02396 0.02393 -1.29392 D17 -0.02788 0.00148 0.00000 0.02450 0.02450 -0.00338 D18 -2.75187 0.00091 0.00000 0.02244 0.02245 -2.72942 D19 1.73797 0.00057 0.00000 0.01980 0.01980 1.75777 D20 2.71341 0.00081 0.00000 0.00924 0.00923 2.72264 D21 -0.01058 0.00024 0.00000 0.00719 0.00718 -0.00340 D22 -1.80393 -0.00010 0.00000 0.00455 0.00454 -1.79939 D23 -1.77880 0.00079 0.00000 0.01142 0.01144 -1.76737 D24 1.78039 0.00022 0.00000 0.00937 0.00939 1.78978 D25 -0.01296 -0.00012 0.00000 0.00673 0.00675 -0.00621 D26 -0.93007 -0.00063 0.00000 -0.01567 -0.01572 -0.94579 D27 1.18299 -0.00042 0.00000 -0.01228 -0.01229 1.17070 D28 -3.05093 -0.00011 0.00000 -0.00951 -0.00954 -3.06047 D29 0.99667 -0.00018 0.00000 -0.01036 -0.01041 0.98626 D30 3.10973 0.00003 0.00000 -0.00696 -0.00698 3.10275 D31 -1.12419 0.00034 0.00000 -0.00420 -0.00423 -1.12842 D32 -3.03851 -0.00017 0.00000 -0.01099 -0.01103 -3.04954 D33 -0.92545 0.00004 0.00000 -0.00760 -0.00760 -0.93305 D34 1.12382 0.00035 0.00000 -0.00484 -0.00485 1.11897 D35 0.96513 0.00020 0.00000 -0.01037 -0.01032 0.95482 D36 -1.15413 0.00029 0.00000 -0.00684 -0.00680 -1.16093 D37 3.08215 -0.00008 0.00000 -0.01217 -0.01215 3.07001 D38 -0.96618 -0.00015 0.00000 -0.00991 -0.00984 -0.97602 D39 -3.08544 -0.00006 0.00000 -0.00638 -0.00632 -3.09176 D40 1.15084 -0.00043 0.00000 -0.01171 -0.01167 1.13917 D41 3.06835 0.00025 0.00000 -0.00880 -0.00877 3.05958 D42 0.94909 0.00035 0.00000 -0.00526 -0.00525 0.94384 D43 -1.09782 -0.00002 0.00000 -0.01060 -0.01059 -1.10841 D44 -1.15768 0.00089 0.00000 0.03194 0.03187 -1.12581 D45 -2.97030 0.00105 0.00000 0.02443 0.02438 -2.94592 D46 0.57028 0.00121 0.00000 0.03535 0.03530 0.60558 D47 1.77911 -0.00049 0.00000 -0.01540 -0.01534 1.76377 D48 -0.03351 -0.00034 0.00000 -0.02290 -0.02283 -0.05634 D49 -2.77612 -0.00018 0.00000 -0.01198 -0.01191 -2.78803 D50 0.03880 -0.00128 0.00000 -0.04460 -0.04468 -0.00588 D51 2.87558 0.00001 0.00000 0.00930 0.00941 2.88500 D52 -2.89987 0.00024 0.00000 0.00308 0.00305 -2.89681 D53 -0.06308 0.00153 0.00000 0.05699 0.05714 -0.00594 D54 -0.98990 0.00000 0.00000 0.01203 0.01203 -0.97787 D55 -3.00777 -0.00029 0.00000 0.00859 0.00859 -2.99917 D56 1.20664 -0.00072 0.00000 -0.00154 -0.00153 1.20511 D57 -2.75511 0.00050 0.00000 0.00624 0.00625 -2.74886 D58 1.51020 0.00020 0.00000 0.00280 0.00282 1.51302 D59 -0.55857 -0.00022 0.00000 -0.00734 -0.00731 -0.56588 D60 0.77501 0.00060 0.00000 0.01695 0.01696 0.79197 D61 -1.24286 0.00031 0.00000 0.01351 0.01352 -1.22934 D62 2.97155 -0.00012 0.00000 0.00338 0.00340 2.97495 D63 1.10375 0.00103 0.00000 0.03174 0.03181 1.13555 D64 -1.73020 -0.00046 0.00000 -0.02378 -0.02371 -1.75391 D65 2.92881 0.00063 0.00000 0.02698 0.02703 2.95584 D66 0.09487 -0.00086 0.00000 -0.02854 -0.02849 0.06638 D67 -0.62641 0.00071 0.00000 0.02893 0.02896 -0.59745 D68 2.82283 -0.00078 0.00000 -0.02659 -0.02656 2.79627 D69 -1.21610 0.00070 0.00000 0.00803 0.00805 -1.20805 D70 0.97571 0.00013 0.00000 -0.00250 -0.00248 0.97322 D71 2.99527 0.00051 0.00000 -0.00019 -0.00020 2.99507 D72 0.56782 0.00005 0.00000 -0.00198 -0.00195 0.56588 D73 2.75963 -0.00052 0.00000 -0.01251 -0.01248 2.74715 D74 -1.50399 -0.00014 0.00000 -0.01020 -0.01020 -1.51418 D75 -2.97614 0.00012 0.00000 -0.00092 -0.00090 -2.97704 D76 -0.78433 -0.00045 0.00000 -0.01145 -0.01143 -0.79576 D77 1.23523 -0.00007 0.00000 -0.00914 -0.00915 1.22609 D78 0.00555 -0.00018 0.00000 -0.00749 -0.00746 -0.00191 D79 -2.18391 0.00069 0.00000 0.00509 0.00511 -2.17880 D80 2.05429 0.00075 0.00000 0.00458 0.00460 2.05889 D81 2.19742 -0.00095 0.00000 -0.02133 -0.02130 2.17612 D82 0.00796 -0.00007 0.00000 -0.00874 -0.00873 -0.00077 D83 -2.03702 -0.00001 0.00000 -0.00925 -0.00924 -2.04626 D84 -2.04309 -0.00077 0.00000 -0.01790 -0.01789 -2.06098 D85 2.05063 0.00010 0.00000 -0.00532 -0.00531 2.04532 D86 0.00565 0.00017 0.00000 -0.00582 -0.00582 -0.00017 Item Value Threshold Converged? Maximum Force 0.005607 0.000450 NO RMS Force 0.000873 0.000300 NO Maximum Displacement 0.032238 0.001800 NO RMS Displacement 0.007764 0.001200 NO Predicted change in Energy=-5.555734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583697 1.160671 -0.203189 2 8 0 -2.114825 0.018196 0.393866 3 6 0 -1.609168 -1.133842 -0.208138 4 6 0 -0.533865 -0.682431 -1.120056 5 6 0 -0.516618 0.689421 -1.115077 6 1 0 -0.172930 -1.324188 -1.889530 7 1 0 -0.136795 1.326879 -1.879058 8 8 0 -2.024204 -2.222565 0.042080 9 8 0 -1.976020 2.257414 0.048702 10 6 0 0.746079 -0.723755 1.340905 11 6 0 1.123613 -1.381704 0.199356 12 6 0 1.143353 1.337500 0.214565 13 6 0 0.752692 0.671283 1.347795 14 1 0 0.237414 -1.253224 2.122122 15 1 0 0.950728 -2.438874 0.121578 16 1 0 0.988729 2.398526 0.151355 17 1 0 0.244226 1.197595 2.131451 18 6 0 2.211501 -0.805473 -0.687518 19 1 0 2.127019 -1.189919 -1.694994 20 1 0 3.157594 -1.163257 -0.294690 21 6 0 2.223947 0.754723 -0.677719 22 1 0 2.146437 1.151800 -1.680803 23 1 0 3.175415 1.092638 -0.280402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394210 0.000000 3 C 2.294660 1.394737 0.000000 4 C 2.310804 2.298319 1.480420 0.000000 5 C 1.480633 2.298199 2.310951 1.371969 0.000000 6 H 3.317912 3.284334 2.219480 1.064997 2.184610 7 H 2.220290 3.285033 3.318886 2.184279 1.065028 8 O 3.420598 2.270016 1.191713 2.437967 3.477282 9 O 1.191726 2.269912 3.420697 3.476851 2.437793 10 C 3.370925 3.103570 2.848665 2.774219 3.102147 11 C 3.735671 3.533417 2.774090 2.230933 2.950872 12 C 2.764523 3.519722 3.723249 2.945233 2.223389 13 C 2.846711 3.091789 3.355262 3.094843 2.770778 14 H 3.814499 3.183773 2.975606 3.381183 3.849921 15 H 4.414239 3.938140 2.892211 2.613573 3.669966 16 H 2.876692 3.918779 4.399537 3.664297 2.605946 17 H 2.965334 3.158371 3.787393 3.835651 3.372991 18 C 4.301607 4.534856 3.864601 2.781953 3.140087 19 H 4.638983 4.880176 4.021564 2.769189 3.295002 20 H 5.280990 5.446866 4.767638 3.813043 4.195865 21 C 3.858512 4.529427 4.298832 3.141115 2.776011 22 H 4.012146 4.873157 4.636536 3.295885 2.761467 23 H 4.760224 5.440194 5.277753 4.196981 3.806623 6 7 8 9 10 6 H 0.000000 7 H 2.651334 0.000000 8 O 2.822306 4.455517 0.000000 9 O 4.453735 2.822216 4.480243 0.000000 10 C 3.411863 3.918255 3.407029 4.238747 0.000000 11 C 2.459222 3.639347 3.261983 4.782635 1.370607 12 C 3.639286 2.454006 4.768358 3.256415 2.382276 13 C 3.913943 3.410802 4.217866 3.413111 1.395070 14 H 4.033209 4.775605 3.221974 4.639283 1.072091 15 H 2.559236 4.400698 2.983844 5.534102 2.114302 16 H 4.401507 2.556913 5.517625 2.969880 3.350007 17 H 4.764630 4.030642 4.605295 3.223438 2.137383 18 C 2.720185 3.388389 4.525667 5.240098 2.503725 19 H 2.312064 3.390133 4.616972 5.635557 3.367638 20 H 3.696188 4.423120 5.299677 6.178422 2.946818 21 C 3.396377 2.709922 5.237283 4.519456 2.905999 22 H 3.399050 2.298500 5.634616 4.605238 3.822227 23 H 4.431902 3.685282 6.174998 5.291720 3.439417 11 12 13 14 15 11 C 0.000000 12 C 2.719318 0.000000 13 C 2.381438 1.371376 0.000000 14 H 2.121058 3.342358 2.137480 0.000000 15 H 1.074033 3.782427 3.349014 2.432439 0.000000 16 H 3.782940 1.074095 2.114368 4.217070 4.837641 17 H 3.340523 2.121899 1.072222 2.450847 4.214575 18 C 1.517264 2.558716 2.907134 3.462886 2.216345 19 H 2.152246 3.316905 3.822487 4.259694 2.498696 20 H 2.104491 3.251199 3.441924 3.791639 2.582777 21 C 2.558186 1.517722 2.504847 3.977094 3.529734 22 H 3.316595 2.152459 3.368356 4.887816 4.191805 23 H 3.249989 2.105760 2.949263 4.461731 4.193137 16 17 18 19 20 16 H 0.000000 17 H 2.432550 0.000000 18 C 3.530508 3.978573 0.000000 19 H 4.193047 4.887414 1.081639 0.000000 20 H 4.193952 4.466262 1.085088 1.738863 0.000000 21 C 2.217028 3.465092 1.560277 2.196788 2.167270 22 H 2.500283 4.260725 2.195851 2.341842 2.881534 23 H 2.583284 3.797357 2.167418 2.882754 2.256011 21 22 23 21 C 0.000000 22 H 1.081598 0.000000 23 H 1.085053 1.738799 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459585 -1.144093 -0.219956 2 8 0 2.000733 0.005832 0.353326 3 6 0 1.451221 1.150549 -0.223693 4 6 0 0.341991 0.683746 -1.085868 5 6 0 0.345068 -0.688213 -1.081524 6 1 0 -0.063171 1.320421 -1.837339 7 1 0 -0.059988 -1.330895 -1.827965 8 8 0 1.861308 2.245151 0.008378 9 8 0 1.879044 -2.235055 0.012565 10 6 0 -0.824331 0.705400 1.431176 11 6 0 -1.263355 1.358156 0.308799 12 6 0 -1.242583 -1.361051 0.322083 13 6 0 -0.810207 -0.689586 1.436919 14 1 0 -0.288213 1.241989 2.188823 15 1 0 -1.109705 2.417776 0.224278 16 1 0 -1.075506 -2.419671 0.250759 17 1 0 -0.258725 -1.208670 2.195918 18 6 0 -2.382183 0.766354 -0.527911 19 1 0 -2.349581 1.152363 -1.537800 20 1 0 -3.314420 1.110082 -0.091791 21 6 0 -2.371333 -0.793860 -0.519166 22 1 0 -2.334056 -1.189393 -1.525158 23 1 0 -3.298553 -1.145838 -0.079035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367899 0.8954108 0.6726702 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7964385519 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001529 -0.000448 -0.001016 Ang= -0.22 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610355470 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0019 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 -0.000064308 -0.000279891 -0.000179464 2 8 -0.000140410 -0.000082737 -0.000157301 3 6 0.000122729 0.000345188 0.000094042 4 6 0.000600731 0.000631660 0.000200661 5 6 0.000400378 -0.001031999 0.000455095 6 1 -0.000056535 0.000011488 -0.000158652 7 1 -0.000361771 -0.000007235 -0.000210124 8 8 -0.000084765 0.000033774 0.000038126 9 8 0.000014094 0.000029499 0.000197733 10 6 -0.000587924 0.000182211 0.000617823 11 6 -0.000444495 -0.000265069 -0.001242120 12 6 -0.000559743 0.000023793 -0.000573724 13 6 0.000432153 0.000280902 0.000284971 14 1 -0.000211445 -0.000043090 -0.000053597 15 1 0.000060413 -0.000020141 0.000232944 16 1 -0.000069865 -0.000054317 0.000040169 17 1 0.000295226 0.000073115 0.000097546 18 6 0.000348956 0.000094179 0.000245759 19 1 -0.000131657 0.000175181 -0.000061374 20 1 0.000012155 -0.000044339 -0.000134132 21 6 0.000518943 -0.000041428 0.000360141 22 1 -0.000080525 -0.000038081 -0.000027439 23 1 -0.000012335 0.000027336 -0.000067083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001242120 RMS 0.000324222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000793319 RMS 0.000133554 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 14 15 16 17 19 20 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 --- -0.06125 0.00102 0.00392 0.00446 0.01077 Eigenvalues --- 0.01563 0.01921 0.02187 0.02231 0.02281 Eigenvalues --- 0.02636 0.02861 0.03227 0.03420 0.04580 Eigenvalues --- 0.04826 0.05093 0.05132 0.05547 0.06403 Eigenvalues --- 0.07031 0.07372 0.07484 0.07823 0.08319 Eigenvalues --- 0.08498 0.09058 0.09363 0.10605 0.11069 Eigenvalues --- 0.11157 0.12742 0.12904 0.14139 0.15415 Eigenvalues --- 0.15808 0.19996 0.20202 0.23761 0.24619 Eigenvalues --- 0.24641 0.25006 0.25592 0.28332 0.29359 Eigenvalues --- 0.30158 0.31860 0.33936 0.35510 0.35538 Eigenvalues --- 0.35777 0.35803 0.35808 0.35846 0.36025 Eigenvalues --- 0.36056 0.37111 0.37167 0.41409 0.58494 Eigenvalues --- 0.61277 1.10350 1.116901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R13 R7 R17 1 0.54055 0.53133 0.22730 -0.16867 -0.15185 R12 D20 D46 D67 D72 1 -0.14962 0.13601 -0.12430 0.12422 -0.12388 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06997 -0.00254 -0.00040 -0.06125 2 R2 -0.00052 0.00852 0.00006 0.00102 3 R3 -0.00018 -0.00910 0.00038 0.00392 4 R4 0.07011 -0.00189 -0.00016 0.00446 5 R5 -0.00002 0.00999 0.00012 0.01077 6 R6 -0.00018 -0.00946 0.00037 0.01563 7 R7 0.00104 -0.16867 -0.00011 0.01921 8 R8 0.00130 -0.00060 0.00008 0.02187 9 R9 -0.42254 0.54055 -0.00018 0.02231 10 R10 0.00130 -0.00204 -0.00006 0.02281 11 R11 -0.40365 0.53133 -0.00003 0.02636 12 R12 0.00991 -0.14962 0.00011 0.02861 13 R13 -0.25277 0.22730 -0.00019 0.03227 14 R14 -0.00009 0.00091 -0.00001 0.03420 15 R15 0.00044 -0.00013 0.00009 0.04580 16 R16 -0.01875 -0.01006 0.00006 0.04826 17 R17 0.01061 -0.15185 0.00002 0.05093 18 R18 0.00044 -0.00021 -0.00008 0.05132 19 R19 -0.01806 -0.00345 -0.00008 0.05547 20 R20 -0.00010 0.00181 0.00015 0.06403 21 R21 0.00019 0.00019 0.00003 0.07031 22 R22 -0.00027 0.00171 0.00012 0.07372 23 R23 -0.07192 0.02590 0.00009 0.07484 24 R24 0.00019 -0.00142 0.00008 0.07823 25 R25 -0.00027 0.00154 0.00013 0.08319 26 A1 -0.07511 0.01054 -0.00009 0.08498 27 A2 0.06441 -0.01651 0.00003 0.09058 28 A3 0.00967 0.00624 -0.00017 0.09363 29 A4 0.04398 -0.04434 -0.00005 0.10605 30 A5 -0.07445 0.01060 -0.00015 0.11069 31 A6 0.06405 -0.01621 0.00013 0.11157 32 A7 0.00924 0.00596 0.00022 0.12742 33 A8 0.03337 0.01636 0.00027 0.12904 34 A9 -0.13982 0.01208 0.00018 0.14139 35 A10 0.04283 -0.05428 -0.00008 0.15415 36 A11 0.06433 0.02077 -0.00013 0.15808 37 A12 0.02503 -0.00425 0.00003 0.19996 38 A13 0.01510 -0.05897 0.00008 0.20202 39 A14 0.03443 0.01858 0.00064 0.23761 40 A15 -0.14256 0.01193 -0.00017 0.24619 41 A16 0.03665 -0.06014 -0.00036 0.24641 42 A17 0.06566 0.01892 -0.00002 0.25006 43 A18 0.04168 -0.00379 0.00010 0.25592 44 A19 0.00505 -0.05489 -0.00050 0.28332 45 A20 0.05725 0.01001 0.00000 0.29359 46 A21 -0.00954 0.00078 -0.00010 0.30158 47 A22 -0.05021 -0.00523 -0.00014 0.31860 48 A23 0.01951 -0.04593 0.00050 0.33936 49 A24 0.03393 -0.02733 0.00000 0.35510 50 A25 0.03154 -0.06049 0.00005 0.35538 51 A26 0.05894 0.00587 0.00006 0.35777 52 A27 -0.12852 0.03556 -0.00003 0.35803 53 A28 0.03449 0.01219 -0.00006 0.35808 54 A29 0.01151 -0.04204 0.00015 0.35846 55 A30 0.04970 -0.02491 0.00003 0.36025 56 A31 0.02496 -0.06682 -0.00008 0.36056 57 A32 0.05930 0.00456 -0.00008 0.37111 58 A33 -0.12986 0.03670 0.00012 0.37167 59 A34 0.03500 0.01258 -0.00054 0.41409 60 A35 0.05803 0.00834 -0.00006 0.58494 61 A36 -0.05041 -0.00683 -0.00067 0.61277 62 A37 -0.01013 0.00101 -0.00004 1.10350 63 A38 0.01862 0.00152 -0.00002 1.11690 64 A39 0.01603 -0.00885 0.000001000.00000 65 A40 0.01934 0.01859 0.000001000.00000 66 A41 -0.00121 0.00224 0.000001000.00000 67 A42 -0.04106 -0.00648 0.000001000.00000 68 A43 -0.01096 -0.00823 0.000001000.00000 69 A44 0.02014 0.02012 0.000001000.00000 70 A45 0.01804 -0.00241 0.000001000.00000 71 A46 0.01608 0.00043 0.000001000.00000 72 A47 -0.04101 -0.00843 0.000001000.00000 73 A48 -0.01146 -0.01060 0.000001000.00000 74 A49 -0.00112 -0.00001 0.000001000.00000 75 D1 -0.21800 0.07241 0.000001000.00000 76 D2 -0.11547 0.04656 0.000001000.00000 77 D3 0.12764 -0.04411 0.000001000.00000 78 D4 0.04822 0.07736 0.000001000.00000 79 D5 0.06215 -0.02111 0.000001000.00000 80 D6 0.01292 -0.01527 0.000001000.00000 81 D7 -0.06651 0.10620 0.000001000.00000 82 D8 -0.05258 0.00773 0.000001000.00000 83 D9 0.21805 -0.06803 0.000001000.00000 84 D10 0.11596 -0.03710 0.000001000.00000 85 D11 -0.12753 0.03245 0.000001000.00000 86 D12 -0.04844 -0.08893 0.000001000.00000 87 D13 -0.07758 0.01068 0.000001000.00000 88 D14 -0.01323 -0.00213 0.000001000.00000 89 D15 0.06585 -0.12350 0.000001000.00000 90 D16 0.03672 -0.02389 0.000001000.00000 91 D17 -0.00024 0.00716 0.000001000.00000 92 D18 0.14530 -0.12223 0.000001000.00000 93 D19 0.07065 -0.05458 0.000001000.00000 94 D20 -0.14432 0.13601 0.000001000.00000 95 D21 0.00122 0.00662 0.000001000.00000 96 D22 -0.07343 0.07428 0.000001000.00000 97 D23 -0.07110 0.06338 0.000001000.00000 98 D24 0.07445 -0.06601 0.000001000.00000 99 D25 -0.00021 0.00164 0.000001000.00000 100 D26 -0.14008 0.01433 0.000001000.00000 101 D27 -0.06511 0.00175 0.000001000.00000 102 D28 -0.01824 -0.00223 0.000001000.00000 103 D29 -0.08348 0.01092 0.000001000.00000 104 D30 -0.00851 -0.00166 0.000001000.00000 105 D31 0.03836 -0.00563 0.000001000.00000 106 D32 -0.00238 0.00893 0.000001000.00000 107 D33 0.07259 -0.00365 0.000001000.00000 108 D34 0.11946 -0.00762 0.000001000.00000 109 D35 0.14413 -0.01661 0.000001000.00000 110 D36 0.06673 -0.00422 0.000001000.00000 111 D37 0.01828 0.00020 0.000001000.00000 112 D38 0.08538 -0.01352 0.000001000.00000 113 D39 0.00798 -0.00113 0.000001000.00000 114 D40 -0.04046 0.00329 0.000001000.00000 115 D41 0.00266 -0.01111 0.000001000.00000 116 D42 -0.07474 0.00128 0.000001000.00000 117 D43 -0.12318 0.00570 0.000001000.00000 118 D44 0.06771 -0.03324 0.000001000.00000 119 D45 -0.00117 0.02552 0.000001000.00000 120 D46 0.08668 -0.12430 0.000001000.00000 121 D47 0.04937 -0.00919 0.000001000.00000 122 D48 -0.01950 0.04956 0.000001000.00000 123 D49 0.06834 -0.10026 0.000001000.00000 124 D50 0.00068 0.00619 0.000001000.00000 125 D51 -0.01185 0.01750 0.000001000.00000 126 D52 0.01305 -0.01860 0.000001000.00000 127 D53 0.00052 -0.00728 0.000001000.00000 128 D54 -0.02226 0.01196 0.000001000.00000 129 D55 -0.03952 0.01351 0.000001000.00000 130 D56 -0.04748 0.01858 0.000001000.00000 131 D57 -0.04016 0.09576 0.000001000.00000 132 D58 -0.05741 0.09731 0.000001000.00000 133 D59 -0.06537 0.10237 0.000001000.00000 134 D60 0.03848 -0.04853 0.000001000.00000 135 D61 0.02123 -0.04698 0.000001000.00000 136 D62 0.01327 -0.04191 0.000001000.00000 137 D63 -0.08208 0.02837 0.000001000.00000 138 D64 -0.06365 0.01813 0.000001000.00000 139 D65 0.00074 -0.02547 0.000001000.00000 140 D66 0.01917 -0.03571 0.000001000.00000 141 D67 -0.08766 0.12422 0.000001000.00000 142 D68 -0.06923 0.11398 0.000001000.00000 143 D69 0.06189 -0.04102 0.000001000.00000 144 D70 0.03686 -0.03888 0.000001000.00000 145 D71 0.05399 -0.03990 0.000001000.00000 146 D72 0.06595 -0.12388 0.000001000.00000 147 D73 0.04092 -0.12175 0.000001000.00000 148 D74 0.05805 -0.12276 0.000001000.00000 149 D75 -0.01334 0.02000 0.000001000.00000 150 D76 -0.03836 0.02214 0.000001000.00000 151 D77 -0.02123 0.02112 0.000001000.00000 152 D78 -0.00027 0.01498 0.000001000.00000 153 D79 -0.00772 0.00944 0.000001000.00000 154 D80 0.02439 0.02078 0.000001000.00000 155 D81 0.00732 0.02612 0.000001000.00000 156 D82 -0.00013 0.02057 0.000001000.00000 157 D83 0.03197 0.03192 0.000001000.00000 158 D84 -0.02468 0.02007 0.000001000.00000 159 D85 -0.03213 0.01453 0.000001000.00000 160 D86 -0.00003 0.02587 0.000001000.00000 RFO step: Lambda0=2.551517230D-06 Lambda=-6.92779154D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01234642 RMS(Int)= 0.00008213 Iteration 2 RMS(Cart)= 0.00009908 RMS(Int)= 0.00001546 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63468 -0.00021 0.00000 -0.00011 -0.00011 2.63456 R2 2.79799 0.00005 0.00000 -0.00022 -0.00022 2.79778 R3 2.25204 0.00006 0.00000 -0.00002 -0.00002 2.25201 R4 2.63567 -0.00029 0.00000 -0.00006 -0.00006 2.63561 R5 2.79759 0.00004 0.00000 -0.00053 -0.00053 2.79706 R6 2.25201 0.00001 0.00000 -0.00002 -0.00002 2.25199 R7 2.59265 -0.00079 0.00000 -0.00250 -0.00251 2.59014 R8 2.01255 0.00009 0.00000 0.00020 0.00020 2.01275 R9 4.21585 -0.00048 0.00000 -0.00316 -0.00316 4.21269 R10 2.01261 0.00002 0.00000 0.00005 0.00005 2.01267 R11 4.20160 0.00003 0.00000 0.00424 0.00424 4.20583 R12 2.59007 0.00075 0.00000 0.00199 0.00199 2.59206 R13 2.63630 0.00014 0.00000 0.00260 0.00261 2.63891 R14 2.02596 0.00008 0.00000 0.00028 0.00028 2.02624 R15 2.02963 -0.00001 0.00000 -0.00006 -0.00006 2.02956 R16 2.86721 0.00020 0.00000 0.00117 0.00117 2.86838 R17 2.59152 0.00008 0.00000 -0.00131 -0.00130 2.59023 R18 2.02974 -0.00005 0.00000 -0.00010 -0.00010 2.02964 R19 2.86808 0.00010 0.00000 -0.00003 -0.00003 2.86805 R20 2.02621 -0.00003 0.00000 -0.00011 -0.00011 2.02609 R21 2.04400 0.00001 0.00000 0.00005 0.00005 2.04405 R22 2.05052 -0.00002 0.00000 -0.00016 -0.00016 2.05036 R23 2.94850 -0.00010 0.00000 -0.00016 -0.00016 2.94834 R24 2.04392 0.00002 0.00000 0.00013 0.00013 2.04405 R25 2.05045 -0.00003 0.00000 -0.00017 -0.00017 2.05028 A1 1.85197 0.00005 0.00000 0.00007 0.00007 1.85204 A2 2.13910 -0.00015 0.00000 -0.00027 -0.00027 2.13883 A3 2.29207 0.00009 0.00000 0.00016 0.00016 2.29222 A4 1.93253 -0.00020 0.00000 -0.00101 -0.00102 1.93152 A5 1.85183 0.00013 0.00000 -0.00010 -0.00011 1.85172 A6 2.13852 -0.00017 0.00000 -0.00039 -0.00039 2.13813 A7 2.29277 0.00004 0.00000 0.00053 0.00053 2.29330 A8 1.88787 -0.00003 0.00000 0.00025 0.00024 1.88812 A9 2.10306 0.00003 0.00000 0.00181 0.00181 2.10486 A10 1.65064 -0.00008 0.00000 -0.00527 -0.00525 1.64539 A11 2.21542 -0.00003 0.00000 -0.00057 -0.00056 2.21486 A12 1.87751 0.00013 0.00000 -0.00007 -0.00012 1.87739 A13 1.55743 0.00002 0.00000 0.00139 0.00142 1.55885 A14 1.88749 0.00005 0.00000 0.00017 0.00016 1.88765 A15 2.10402 -0.00002 0.00000 -0.00113 -0.00114 2.10288 A16 1.64785 -0.00005 0.00000 0.00434 0.00436 1.65222 A17 2.21475 -0.00008 0.00000 -0.00048 -0.00047 2.21428 A18 1.87865 0.00012 0.00000 0.00115 0.00110 1.87975 A19 1.55906 0.00005 0.00000 -0.00160 -0.00158 1.55748 A20 2.07469 -0.00017 0.00000 -0.00004 -0.00011 2.07458 A21 2.09500 0.00006 0.00000 -0.00091 -0.00089 2.09411 A22 2.08576 0.00011 0.00000 -0.00030 -0.00027 2.08549 A23 1.70870 -0.00002 0.00000 -0.00201 -0.00204 1.70666 A24 1.71742 0.00002 0.00000 -0.00011 -0.00009 1.71733 A25 1.63881 0.00006 0.00000 -0.00132 -0.00132 1.63750 A26 2.08114 -0.00005 0.00000 -0.00135 -0.00133 2.07981 A27 2.09673 -0.00005 0.00000 0.00151 0.00149 2.09822 A28 2.03410 0.00008 0.00000 0.00126 0.00126 2.03536 A29 1.71115 0.00000 0.00000 -0.00063 -0.00064 1.71050 A30 1.71658 0.00011 0.00000 0.00087 0.00089 1.71746 A31 1.63890 0.00000 0.00000 0.00091 0.00091 1.63981 A32 2.08003 -0.00013 0.00000 -0.00017 -0.00016 2.07987 A33 2.09682 0.00007 0.00000 -0.00026 -0.00027 2.09655 A34 2.03444 0.00001 0.00000 -0.00002 -0.00002 2.03442 A35 2.07494 -0.00003 0.00000 -0.00037 -0.00045 2.07450 A36 2.08543 0.00005 0.00000 0.00227 0.00228 2.08770 A37 2.09506 -0.00004 0.00000 0.00074 0.00075 2.09581 A38 1.93206 -0.00002 0.00000 -0.00187 -0.00187 1.93019 A39 1.86327 0.00009 0.00000 0.00207 0.00207 1.86534 A40 1.96255 0.00001 0.00000 0.00072 0.00070 1.96325 A41 1.86305 0.00001 0.00000 0.00060 0.00060 1.86365 A42 1.94108 -0.00013 0.00000 -0.00391 -0.00391 1.93717 A43 1.89704 0.00005 0.00000 0.00277 0.00278 1.89981 A44 1.96273 0.00001 0.00000 -0.00012 -0.00013 1.96259 A45 1.93183 -0.00001 0.00000 -0.00161 -0.00160 1.93023 A46 1.86447 0.00000 0.00000 0.00124 0.00124 1.86571 A47 1.93982 -0.00013 0.00000 -0.00212 -0.00212 1.93770 A48 1.89727 0.00012 0.00000 0.00265 0.00266 1.89993 A49 1.86304 0.00001 0.00000 0.00023 0.00023 1.86327 D1 -0.15192 0.00002 0.00000 -0.00217 -0.00215 -0.15407 D2 2.99900 0.00002 0.00000 0.00101 0.00103 3.00003 D3 0.09285 0.00001 0.00000 -0.00187 -0.00187 0.09097 D4 2.85016 -0.00013 0.00000 -0.00537 -0.00537 2.84479 D5 -1.83032 -0.00011 0.00000 -0.00478 -0.00474 -1.83506 D6 -3.05921 0.00001 0.00000 -0.00544 -0.00545 -3.06466 D7 -0.30190 -0.00014 0.00000 -0.00894 -0.00894 -0.31084 D8 1.30081 -0.00011 0.00000 -0.00835 -0.00831 1.29250 D9 0.14991 -0.00002 0.00000 0.00513 0.00511 0.15502 D10 -3.00223 0.00005 0.00000 0.00863 0.00861 -2.99362 D11 -0.08725 0.00001 0.00000 -0.00634 -0.00634 -0.09359 D12 -2.84499 0.00009 0.00000 -0.00968 -0.00969 -2.85468 D13 1.83583 0.00011 0.00000 -0.00836 -0.00840 1.82743 D14 3.06618 -0.00007 0.00000 -0.01027 -0.01026 3.05592 D15 0.30845 0.00002 0.00000 -0.01361 -0.01361 0.29484 D16 -1.29392 0.00004 0.00000 -0.01229 -0.01233 -1.30625 D17 -0.00338 -0.00001 0.00000 0.00501 0.00501 0.00162 D18 -2.72942 0.00012 0.00000 0.00897 0.00896 -2.72047 D19 1.75777 0.00000 0.00000 0.01039 0.01040 1.76817 D20 2.72264 -0.00009 0.00000 0.00932 0.00932 2.73196 D21 -0.00340 0.00005 0.00000 0.01327 0.01327 0.00987 D22 -1.79939 -0.00007 0.00000 0.01470 0.01471 -1.78468 D23 -1.76737 0.00004 0.00000 0.01085 0.01085 -1.75652 D24 1.78978 0.00017 0.00000 0.01481 0.01480 1.80458 D25 -0.00621 0.00005 0.00000 0.01624 0.01624 0.01003 D26 -0.94579 0.00002 0.00000 -0.01061 -0.01063 -0.95642 D27 1.17070 -0.00004 0.00000 -0.01256 -0.01256 1.15814 D28 -3.06047 0.00006 0.00000 -0.01156 -0.01156 -3.07203 D29 0.98626 -0.00002 0.00000 -0.01231 -0.01233 0.97393 D30 3.10275 -0.00007 0.00000 -0.01425 -0.01426 3.08849 D31 -1.12842 0.00002 0.00000 -0.01325 -0.01325 -1.14168 D32 -3.04954 -0.00001 0.00000 -0.01238 -0.01240 -3.06193 D33 -0.93305 -0.00006 0.00000 -0.01433 -0.01433 -0.94738 D34 1.11897 0.00003 0.00000 -0.01333 -0.01332 1.10565 D35 0.95482 -0.00010 0.00000 -0.01178 -0.01176 0.94306 D36 -1.16093 0.00001 0.00000 -0.01165 -0.01165 -1.17258 D37 3.07001 -0.00002 0.00000 -0.01196 -0.01195 3.05806 D38 -0.97602 -0.00016 0.00000 -0.01379 -0.01377 -0.98979 D39 -3.09176 -0.00005 0.00000 -0.01367 -0.01366 -3.10543 D40 1.13917 -0.00008 0.00000 -0.01397 -0.01397 1.12521 D41 3.05958 -0.00012 0.00000 -0.01291 -0.01289 3.04669 D42 0.94384 -0.00001 0.00000 -0.01279 -0.01279 0.93105 D43 -1.10841 -0.00004 0.00000 -0.01309 -0.01309 -1.12150 D44 -1.12581 -0.00008 0.00000 -0.01405 -0.01403 -1.13984 D45 -2.94592 -0.00007 0.00000 -0.01231 -0.01230 -2.95822 D46 0.60558 -0.00003 0.00000 -0.01648 -0.01648 0.58909 D47 1.76377 -0.00006 0.00000 -0.01968 -0.01967 1.74410 D48 -0.05634 -0.00006 0.00000 -0.01794 -0.01794 -0.07428 D49 -2.78803 -0.00002 0.00000 -0.02212 -0.02212 -2.81015 D50 -0.00588 0.00019 0.00000 0.02262 0.02261 0.01674 D51 2.88500 0.00006 0.00000 0.03447 0.03446 2.91946 D52 -2.89681 0.00019 0.00000 0.02831 0.02832 -2.86850 D53 -0.00594 0.00006 0.00000 0.04016 0.04016 0.03422 D54 -0.97787 0.00008 0.00000 0.00360 0.00358 -0.97429 D55 -2.99917 0.00002 0.00000 0.00269 0.00267 -2.99651 D56 1.20511 -0.00010 0.00000 -0.00245 -0.00247 1.20263 D57 -2.74886 0.00008 0.00000 0.00647 0.00649 -2.74237 D58 1.51302 0.00002 0.00000 0.00556 0.00557 1.51860 D59 -0.56588 -0.00010 0.00000 0.00042 0.00043 -0.56545 D60 0.79197 0.00015 0.00000 0.00300 0.00300 0.79497 D61 -1.22934 0.00009 0.00000 0.00209 0.00209 -1.22725 D62 2.97495 -0.00003 0.00000 -0.00305 -0.00305 2.97189 D63 1.13555 -0.00028 0.00000 -0.01324 -0.01325 1.12230 D64 -1.75391 -0.00017 0.00000 -0.02537 -0.02538 -1.77929 D65 2.95584 -0.00019 0.00000 -0.01264 -0.01265 2.94320 D66 0.06638 -0.00007 0.00000 -0.02478 -0.02477 0.04161 D67 -0.59745 -0.00030 0.00000 -0.01387 -0.01387 -0.61132 D68 2.79627 -0.00019 0.00000 -0.02601 -0.02600 2.77027 D69 -1.20805 0.00021 0.00000 -0.00143 -0.00141 -1.20947 D70 0.97322 0.00005 0.00000 -0.00555 -0.00553 0.96769 D71 2.99507 0.00005 0.00000 -0.00541 -0.00540 2.98968 D72 0.56588 0.00023 0.00000 -0.00167 -0.00167 0.56421 D73 2.74715 0.00006 0.00000 -0.00578 -0.00579 2.74136 D74 -1.51418 0.00007 0.00000 -0.00564 -0.00565 -1.51983 D75 -2.97704 0.00008 0.00000 -0.00290 -0.00289 -2.97993 D76 -0.79576 -0.00008 0.00000 -0.00701 -0.00701 -0.80278 D77 1.22609 -0.00007 0.00000 -0.00687 -0.00687 1.21922 D78 -0.00191 0.00005 0.00000 0.00756 0.00756 0.00565 D79 -2.17880 0.00014 0.00000 0.01141 0.01141 -2.16739 D80 2.05889 0.00014 0.00000 0.01074 0.01075 2.06964 D81 2.17612 -0.00007 0.00000 0.00261 0.00261 2.17873 D82 -0.00077 0.00002 0.00000 0.00646 0.00646 0.00569 D83 -2.04626 0.00001 0.00000 0.00580 0.00580 -2.04046 D84 -2.06098 -0.00010 0.00000 0.00277 0.00277 -2.05821 D85 2.04532 -0.00001 0.00000 0.00661 0.00661 2.05193 D86 -0.00017 -0.00001 0.00000 0.00595 0.00595 0.00578 Item Value Threshold Converged? Maximum Force 0.000793 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.062363 0.001800 NO RMS Displacement 0.012342 0.001200 NO Predicted change in Energy=-3.384565D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586363 1.150586 -0.193216 2 8 0 -2.112315 0.001656 0.395844 3 6 0 -1.604903 -1.142976 -0.218603 4 6 0 -0.529668 -0.680115 -1.124385 5 6 0 -0.519211 0.690416 -1.110477 6 1 0 -0.159996 -1.314701 -1.895801 7 1 0 -0.147208 1.334386 -1.872884 8 8 0 -2.021540 -2.234372 0.016829 9 8 0 -1.980265 2.243996 0.070367 10 6 0 0.734895 -0.715460 1.341184 11 6 0 1.118722 -1.379044 0.203736 12 6 0 1.148819 1.341050 0.211561 13 6 0 0.760245 0.680742 1.348131 14 1 0 0.204413 -1.237589 2.112978 15 1 0 0.942397 -2.435876 0.129641 16 1 0 0.997135 2.402236 0.144932 17 1 0 0.276416 1.215530 2.141505 18 6 0 2.211226 -0.808121 -0.681957 19 1 0 2.125395 -1.194254 -1.688700 20 1 0 3.156092 -1.167708 -0.288061 21 6 0 2.225705 0.752005 -0.681063 22 1 0 2.141364 1.141400 -1.686677 23 1 0 3.179269 1.093629 -0.292283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394151 0.000000 3 C 2.293777 1.394702 0.000000 4 C 2.309793 2.297973 1.480140 0.000000 5 C 1.480519 2.298124 2.309869 1.370642 0.000000 6 H 3.318276 3.285724 2.220415 1.065101 2.183178 7 H 2.219511 3.284043 3.316450 2.182828 1.065057 8 O 3.419274 2.269739 1.191704 2.437984 3.475946 9 O 1.191714 2.269683 3.419939 3.475930 2.437762 10 C 3.350336 3.084563 2.844356 2.771173 3.091911 11 C 3.724792 3.518925 2.766267 2.229259 2.948329 12 C 2.771523 3.530288 3.733419 2.947402 2.225630 13 C 2.846589 3.101549 3.372614 3.103086 2.771615 14 H 3.772107 3.138711 2.952769 3.366032 3.825114 15 H 4.400178 3.917102 2.877777 2.611944 3.667136 16 H 2.890576 3.936295 4.412628 3.666494 2.608770 17 H 2.987488 3.197946 3.830408 3.861254 3.388828 18 C 4.300823 4.528841 3.858713 2.779322 3.143967 19 H 4.638091 4.871726 4.009855 2.762634 3.298524 20 H 5.279618 5.439784 4.761567 3.810776 4.199625 21 C 3.863771 4.532237 4.298649 3.136811 2.778984 22 H 4.015775 4.871313 4.626892 3.281539 2.759356 23 H 4.767002 5.446722 5.281679 4.194613 3.809301 6 7 8 9 10 6 H 0.000000 7 H 2.649217 0.000000 8 O 2.822994 4.451984 0.000000 9 O 4.454607 2.822005 4.478878 0.000000 10 C 3.411450 3.912826 3.414520 4.212535 0.000000 11 C 2.459129 3.643848 3.260025 4.769479 1.371661 12 C 3.634142 2.454514 4.782545 3.259819 2.382565 13 C 3.918128 3.409642 4.243651 3.403945 1.396449 14 H 4.026046 4.756657 3.215942 4.589827 1.072239 15 H 2.564121 4.405929 2.972919 5.517850 2.114409 16 H 4.395357 2.553704 5.534161 2.982534 3.349599 17 H 4.784597 4.038428 4.657969 3.231094 2.139962 18 C 2.711592 3.401596 4.520929 5.239276 2.506240 19 H 2.297914 3.404801 4.603015 5.636695 3.367927 20 H 3.688207 4.436658 5.295149 6.176598 2.953162 21 C 3.382075 2.718515 5.238759 4.525580 2.909545 22 H 3.372302 2.304231 5.623836 4.614190 3.820212 23 H 4.418372 3.690761 6.182196 5.298647 3.451953 11 12 13 14 15 11 C 0.000000 12 C 2.720271 0.000000 13 C 2.383456 1.370689 0.000000 14 H 2.121598 3.340161 2.138676 0.000000 15 H 1.073999 3.783449 3.351298 2.431900 0.000000 16 H 3.783691 1.074040 2.113610 4.213068 4.838445 17 H 3.346078 2.121681 1.072162 2.454341 4.221835 18 C 1.517883 2.558519 2.905738 3.467478 2.217702 19 H 2.151477 3.315487 3.821202 4.259672 2.499495 20 H 2.106515 3.251559 3.440054 3.805560 2.585183 21 C 2.559228 1.517707 2.504053 3.981303 3.530822 22 H 3.312414 2.151351 3.365969 4.883517 4.187294 23 H 3.256685 2.106609 2.951798 4.479914 4.199883 16 17 18 19 20 16 H 0.000000 17 H 2.431874 0.000000 18 C 3.530461 3.976253 0.000000 19 H 4.191648 4.888379 1.081664 0.000000 20 H 4.194411 4.458155 1.085002 1.739204 0.000000 21 C 2.216961 3.461427 1.560193 2.193927 2.169186 22 H 2.500751 4.258932 2.194305 2.335709 2.884056 23 H 2.581728 3.790084 2.169241 2.880111 2.261459 21 22 23 21 C 0.000000 22 H 1.081666 0.000000 23 H 1.084961 1.738926 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.451153 -1.149235 -0.223324 2 8 0 1.998321 -0.005034 0.355528 3 6 0 1.458244 1.144530 -0.220678 4 6 0 0.344828 0.687479 -1.082201 5 6 0 0.341154 -0.683154 -1.085071 6 1 0 -0.062543 1.329679 -1.827901 7 1 0 -0.062409 -1.319520 -1.837748 8 8 0 1.880312 2.235021 0.009206 9 8 0 1.861579 -2.243818 0.008236 10 6 0 -0.805903 0.685962 1.438754 11 6 0 -1.244268 1.361609 0.328443 12 6 0 -1.261797 -1.358491 0.303418 13 6 0 -0.824657 -0.710329 1.429288 14 1 0 -0.243052 1.201182 2.192043 15 1 0 -1.076246 2.420153 0.259678 16 1 0 -1.108565 -2.417993 0.216593 17 1 0 -0.302693 -1.252435 2.192968 18 6 0 -2.373533 0.796172 -0.513584 19 1 0 -2.335522 1.195147 -1.518259 20 1 0 -3.301015 1.146088 -0.072490 21 6 0 -2.380971 -0.763899 -0.531655 22 1 0 -2.340923 -1.140404 -1.544888 23 1 0 -3.314235 -1.115112 -0.104094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2370129 0.8956342 0.6728886 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8669535291 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004260 -0.000114 0.004083 Ang= -0.68 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610303167 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0019 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 0.000273280 0.000125983 0.000523889 2 8 -0.000168556 -0.000071016 -0.000409380 3 6 -0.000435417 0.000240170 -0.000200167 4 6 0.000454729 -0.000159163 0.000274555 5 6 0.000285140 0.000273871 -0.000282548 6 1 -0.000400955 0.000006739 -0.000083112 7 1 -0.000077811 0.000051541 -0.000100727 8 8 0.000214519 -0.000171462 0.000255384 9 8 -0.000149398 -0.000003847 -0.000065860 10 6 0.000719475 0.000373798 -0.000744432 11 6 -0.001069251 0.000668276 0.000128595 12 6 0.000199346 0.000214417 -0.000655997 13 6 0.000096026 -0.001072602 0.001205088 14 1 0.000935568 -0.000060762 0.000529008 15 1 -0.000167492 0.000030923 -0.000105663 16 1 0.000318490 0.000087560 0.000243548 17 1 -0.001150317 -0.000183250 -0.000610915 18 6 0.000240344 -0.000077333 0.000394701 19 1 0.000125956 -0.000130529 0.000083681 20 1 0.000045528 0.000116191 0.000001427 21 6 -0.000343704 -0.000207184 -0.000435943 22 1 0.000118268 0.000022317 -0.000064743 23 1 -0.000063769 -0.000074638 0.000119611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001205088 RMS 0.000407592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000819193 RMS 0.000177808 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 14 15 16 17 19 20 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 --- -0.05821 0.00031 0.00358 0.00969 0.01281 Eigenvalues --- 0.01735 0.01958 0.02164 0.02267 0.02338 Eigenvalues --- 0.02635 0.02889 0.03240 0.03441 0.04568 Eigenvalues --- 0.04821 0.05080 0.05103 0.05535 0.06398 Eigenvalues --- 0.07032 0.07370 0.07457 0.07827 0.08309 Eigenvalues --- 0.08499 0.09043 0.09368 0.10610 0.11075 Eigenvalues --- 0.11160 0.12738 0.12908 0.14151 0.15422 Eigenvalues --- 0.15824 0.19999 0.20206 0.23794 0.24622 Eigenvalues --- 0.24669 0.25006 0.25594 0.28453 0.29358 Eigenvalues --- 0.30168 0.31955 0.33990 0.35511 0.35538 Eigenvalues --- 0.35779 0.35803 0.35809 0.35849 0.36025 Eigenvalues --- 0.36057 0.37111 0.37169 0.41721 0.58485 Eigenvalues --- 0.61383 1.10350 1.116951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R13 R7 R12 1 0.54161 0.53548 0.21727 -0.17072 -0.14946 R17 D20 D67 D68 D72 1 -0.14302 0.13780 0.13328 0.12919 -0.12734 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07021 -0.00125 -0.00034 -0.05821 2 R2 -0.00024 0.00933 -0.00001 0.00031 3 R3 -0.00018 -0.00871 -0.00002 0.00358 4 R4 0.06993 -0.00143 0.00019 0.00969 5 R5 -0.00029 0.00988 -0.00071 0.01281 6 R6 -0.00018 -0.00893 -0.00053 0.01735 7 R7 0.00116 -0.17072 0.00051 0.01958 8 R8 0.00130 -0.00098 -0.00024 0.02164 9 R9 -0.42239 0.54161 -0.00019 0.02267 10 R10 0.00130 -0.00159 -0.00081 0.02338 11 R11 -0.40402 0.53548 0.00001 0.02635 12 R12 0.01025 -0.14946 -0.00032 0.02889 13 R13 -0.25296 0.21727 0.00053 0.03240 14 R14 -0.00010 0.00106 0.00032 0.03441 15 R15 0.00045 -0.00021 0.00007 0.04568 16 R16 -0.01894 -0.00903 -0.00031 0.04821 17 R17 0.01021 -0.14302 0.00025 0.05080 18 R18 0.00044 -0.00032 -0.00021 0.05103 19 R19 -0.01785 -0.00219 -0.00011 0.05535 20 R20 -0.00009 0.00148 0.00028 0.06398 21 R21 0.00019 0.00000 -0.00002 0.07032 22 R22 -0.00027 0.00126 -0.00015 0.07370 23 R23 -0.07185 0.02158 0.00015 0.07457 24 R24 0.00019 -0.00045 0.00000 0.07827 25 R25 -0.00026 0.00068 -0.00001 0.08309 26 A1 -0.07504 0.00902 0.00000 0.08499 27 A2 0.06424 -0.01641 0.00029 0.09043 28 A3 0.00942 0.00770 -0.00008 0.09368 29 A4 0.04364 -0.04360 0.00008 0.10610 30 A5 -0.07487 0.00953 0.00014 0.11075 31 A6 0.06443 -0.01559 -0.00007 0.11160 32 A7 0.00966 0.00623 -0.00005 0.12738 33 A8 0.03367 0.01740 -0.00018 0.12908 34 A9 -0.13974 0.01258 0.00014 0.14151 35 A10 0.04264 -0.05559 0.00008 0.15422 36 A11 0.06422 0.01925 0.00009 0.15824 37 A12 0.02535 -0.00482 0.00005 0.19999 38 A13 0.01501 -0.05827 -0.00013 0.20206 39 A14 0.03393 0.01915 -0.00045 0.23794 40 A15 -0.14250 0.01240 0.00008 0.24622 41 A16 0.03688 -0.06141 -0.00054 0.24669 42 A17 0.06579 0.01869 -0.00012 0.25006 43 A18 0.04145 -0.00485 0.00000 0.25594 44 A19 0.00507 -0.05364 0.00109 0.28453 45 A20 0.05779 0.01069 0.00016 0.29358 46 A21 -0.00966 0.00208 0.00036 0.30168 47 A22 -0.05053 -0.00553 0.00024 0.31955 48 A23 0.01993 -0.04330 -0.00008 0.33990 49 A24 0.03398 -0.02685 0.00007 0.35511 50 A25 0.03121 -0.05795 0.00000 0.35538 51 A26 0.05898 0.00441 -0.00012 0.35779 52 A27 -0.12855 0.03431 -0.00004 0.35803 53 A28 0.03473 0.01215 -0.00003 0.35809 54 A29 0.01123 -0.04449 -0.00003 0.35849 55 A30 0.04973 -0.02405 -0.00002 0.36025 56 A31 0.02500 -0.06609 0.00005 0.36057 57 A32 0.05937 0.00379 0.00000 0.37111 58 A33 -0.12973 0.03824 -0.00008 0.37169 59 A34 0.03476 0.01236 -0.00021 0.41721 60 A35 0.05757 0.00734 0.00007 0.58485 61 A36 -0.05020 -0.00738 -0.00023 0.61383 62 A37 -0.00997 0.00113 0.00007 1.10350 63 A38 0.01888 0.00225 0.00010 1.11695 64 A39 0.01579 -0.00664 0.000001000.00000 65 A40 0.01914 0.01852 0.000001000.00000 66 A41 -0.00125 0.00184 0.000001000.00000 67 A42 -0.04085 -0.00904 0.000001000.00000 68 A43 -0.01106 -0.00789 0.000001000.00000 69 A44 0.02033 0.01900 0.000001000.00000 70 A45 0.01790 0.00038 0.000001000.00000 71 A46 0.01604 -0.00086 0.000001000.00000 72 A47 -0.04090 -0.00949 0.000001000.00000 73 A48 -0.01169 -0.01042 0.000001000.00000 74 A49 -0.00106 0.00052 0.000001000.00000 75 D1 -0.21792 0.06977 0.000001000.00000 76 D2 -0.11526 0.04667 0.000001000.00000 77 D3 0.12790 -0.04278 0.000001000.00000 78 D4 0.04897 0.07933 0.000001000.00000 79 D5 0.06233 -0.01824 0.000001000.00000 80 D6 0.01311 -0.01709 0.000001000.00000 81 D7 -0.06583 0.10502 0.000001000.00000 82 D8 -0.05246 0.00746 0.000001000.00000 83 D9 0.21761 -0.06538 0.000001000.00000 84 D10 0.11584 -0.04463 0.000001000.00000 85 D11 -0.12703 0.03055 0.000001000.00000 86 D12 -0.04722 -0.09185 0.000001000.00000 87 D13 -0.07708 0.00791 0.000001000.00000 88 D14 -0.01287 0.00735 0.000001000.00000 89 D15 0.06694 -0.11506 0.000001000.00000 90 D16 0.03707 -0.01529 0.000001000.00000 91 D17 -0.00041 0.00740 0.000001000.00000 92 D18 0.14520 -0.12293 0.000001000.00000 93 D19 0.07071 -0.05598 0.000001000.00000 94 D20 -0.14450 0.13780 0.000001000.00000 95 D21 0.00111 0.00747 0.000001000.00000 96 D22 -0.07338 0.07442 0.000001000.00000 97 D23 -0.07113 0.06490 0.000001000.00000 98 D24 0.07448 -0.06543 0.000001000.00000 99 D25 0.00000 0.00152 0.000001000.00000 100 D26 -0.13936 0.01282 0.000001000.00000 101 D27 -0.06442 -0.00032 0.000001000.00000 102 D28 -0.01743 -0.00367 0.000001000.00000 103 D29 -0.08275 0.01008 0.000001000.00000 104 D30 -0.00781 -0.00306 0.000001000.00000 105 D31 0.03917 -0.00641 0.000001000.00000 106 D32 -0.00166 0.00654 0.000001000.00000 107 D33 0.07328 -0.00660 0.000001000.00000 108 D34 0.12026 -0.00995 0.000001000.00000 109 D35 0.14472 -0.01863 0.000001000.00000 110 D36 0.06732 -0.00500 0.000001000.00000 111 D37 0.01898 -0.00050 0.000001000.00000 112 D38 0.08606 -0.01526 0.000001000.00000 113 D39 0.00866 -0.00163 0.000001000.00000 114 D40 -0.03968 0.00287 0.000001000.00000 115 D41 0.00331 -0.01284 0.000001000.00000 116 D42 -0.07409 0.00079 0.000001000.00000 117 D43 -0.12243 0.00528 0.000001000.00000 118 D44 0.06823 -0.02637 0.000001000.00000 119 D45 -0.00064 0.03047 0.000001000.00000 120 D46 0.08752 -0.11331 0.000001000.00000 121 D47 0.05037 0.00434 0.000001000.00000 122 D48 -0.01850 0.06118 0.000001000.00000 123 D49 0.06965 -0.08260 0.000001000.00000 124 D50 0.00067 -0.00596 0.000001000.00000 125 D51 -0.01278 -0.00071 0.000001000.00000 126 D52 0.01241 -0.03765 0.000001000.00000 127 D53 -0.00104 -0.03240 0.000001000.00000 128 D54 -0.02221 0.01412 0.000001000.00000 129 D55 -0.03945 0.01452 0.000001000.00000 130 D56 -0.04719 0.01774 0.000001000.00000 131 D57 -0.04080 0.09373 0.000001000.00000 132 D58 -0.05803 0.09413 0.000001000.00000 133 D59 -0.06578 0.09735 0.000001000.00000 134 D60 0.03847 -0.04460 0.000001000.00000 135 D61 0.02123 -0.04420 0.000001000.00000 136 D62 0.01349 -0.04098 0.000001000.00000 137 D63 -0.08147 0.03718 0.000001000.00000 138 D64 -0.06239 0.03309 0.000001000.00000 139 D65 0.00120 -0.01735 0.000001000.00000 140 D66 0.02029 -0.02144 0.000001000.00000 141 D67 -0.08699 0.13328 0.000001000.00000 142 D68 -0.06791 0.12919 0.000001000.00000 143 D69 0.06216 -0.04239 0.000001000.00000 144 D70 0.03724 -0.04042 0.000001000.00000 145 D71 0.05434 -0.04009 0.000001000.00000 146 D72 0.06584 -0.12734 0.000001000.00000 147 D73 0.04092 -0.12538 0.000001000.00000 148 D74 0.05802 -0.12504 0.000001000.00000 149 D75 -0.01317 0.01733 0.000001000.00000 150 D76 -0.03809 0.01929 0.000001000.00000 151 D77 -0.02098 0.01963 0.000001000.00000 152 D78 -0.00086 0.01708 0.000001000.00000 153 D79 -0.00837 0.00958 0.000001000.00000 154 D80 0.02383 0.02081 0.000001000.00000 155 D81 0.00706 0.02701 0.000001000.00000 156 D82 -0.00045 0.01951 0.000001000.00000 157 D83 0.03175 0.03073 0.000001000.00000 158 D84 -0.02493 0.01919 0.000001000.00000 159 D85 -0.03244 0.01170 0.000001000.00000 160 D86 -0.00024 0.02292 0.000001000.00000 RFO step: Lambda0=1.938166733D-06 Lambda=-1.34785115D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00633674 RMS(Int)= 0.00004996 Iteration 2 RMS(Cart)= 0.00005212 RMS(Int)= 0.00000584 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63456 -0.00003 0.00000 -0.00008 -0.00009 2.63448 R2 2.79778 0.00021 0.00000 0.00037 0.00037 2.79814 R3 2.25201 0.00003 0.00000 0.00004 0.00004 2.25206 R4 2.63561 -0.00013 0.00000 -0.00021 -0.00022 2.63539 R5 2.79706 0.00008 0.00000 0.00025 0.00025 2.79731 R6 2.25199 0.00013 0.00000 0.00005 0.00005 2.25205 R7 2.59014 0.00021 0.00000 -0.00045 -0.00045 2.58969 R8 2.01275 -0.00008 0.00000 -0.00009 -0.00009 2.01266 R9 4.21269 0.00011 0.00000 0.00307 0.00306 4.21575 R10 2.01267 0.00008 0.00000 0.00003 0.00003 2.01270 R11 4.20583 -0.00011 0.00000 0.00004 0.00004 4.20587 R12 2.59206 -0.00062 0.00000 -0.00187 -0.00187 2.59020 R13 2.63891 -0.00082 0.00000 -0.00058 -0.00058 2.63833 R14 2.02624 -0.00005 0.00000 -0.00011 -0.00011 2.02613 R15 2.02956 0.00000 0.00000 0.00001 0.00001 2.02958 R16 2.86838 -0.00004 0.00000 -0.00086 -0.00086 2.86752 R17 2.59023 0.00075 0.00000 0.00017 0.00018 2.59040 R18 2.02964 0.00003 0.00000 0.00002 0.00002 2.02966 R19 2.86805 0.00000 0.00000 0.00030 0.00030 2.86835 R20 2.02609 -0.00002 0.00000 0.00001 0.00001 2.02611 R21 2.04405 -0.00004 0.00000 -0.00009 -0.00009 2.04396 R22 2.05036 0.00000 0.00000 0.00007 0.00007 2.05043 R23 2.94834 -0.00018 0.00000 -0.00026 -0.00026 2.94808 R24 2.04405 0.00006 0.00000 -0.00002 -0.00002 2.04403 R25 2.05028 -0.00004 0.00000 0.00003 0.00003 2.05031 A1 1.85204 -0.00002 0.00000 0.00016 0.00016 1.85220 A2 2.13883 -0.00006 0.00000 -0.00026 -0.00026 2.13858 A3 2.29222 0.00008 0.00000 0.00013 0.00013 2.29236 A4 1.93152 0.00013 0.00000 0.00051 0.00050 1.93202 A5 1.85172 0.00000 0.00000 0.00012 0.00012 1.85184 A6 2.13813 0.00005 0.00000 0.00000 0.00000 2.13814 A7 2.29330 -0.00005 0.00000 -0.00015 -0.00015 2.29315 A8 1.88812 0.00000 0.00000 0.00022 0.00022 1.88834 A9 2.10486 -0.00008 0.00000 -0.00048 -0.00048 2.10438 A10 1.64539 0.00008 0.00000 0.00220 0.00220 1.64760 A11 2.21486 0.00004 0.00000 -0.00034 -0.00034 2.21453 A12 1.87739 -0.00009 0.00000 0.00017 0.00016 1.87755 A13 1.55885 0.00009 0.00000 -0.00071 -0.00071 1.55814 A14 1.88765 -0.00009 0.00000 0.00007 0.00007 1.88772 A15 2.10288 -0.00002 0.00000 0.00050 0.00050 2.10338 A16 1.65222 0.00003 0.00000 -0.00177 -0.00176 1.65045 A17 2.21428 0.00011 0.00000 -0.00007 -0.00007 2.21421 A18 1.87975 -0.00008 0.00000 -0.00054 -0.00054 1.87920 A19 1.55748 0.00006 0.00000 0.00094 0.00094 1.55842 A20 2.07458 0.00024 0.00000 0.00060 0.00058 2.07516 A21 2.09411 -0.00006 0.00000 0.00068 0.00067 2.09478 A22 2.08549 -0.00017 0.00000 0.00088 0.00087 2.08636 A23 1.70666 0.00021 0.00000 0.00230 0.00230 1.70896 A24 1.71733 -0.00003 0.00000 -0.00003 -0.00003 1.71731 A25 1.63750 0.00005 0.00000 0.00050 0.00051 1.63800 A26 2.07981 -0.00006 0.00000 0.00009 0.00009 2.07990 A27 2.09822 -0.00002 0.00000 -0.00133 -0.00134 2.09689 A28 2.03536 -0.00002 0.00000 0.00012 0.00012 2.03547 A29 1.71050 -0.00002 0.00000 -0.00114 -0.00114 1.70936 A30 1.71746 -0.00003 0.00000 -0.00037 -0.00037 1.71710 A31 1.63981 0.00009 0.00000 0.00024 0.00024 1.64005 A32 2.07987 0.00008 0.00000 -0.00035 -0.00035 2.07952 A33 2.09655 -0.00013 0.00000 0.00062 0.00062 2.09717 A34 2.03442 0.00003 0.00000 0.00026 0.00026 2.03468 A35 2.07450 -0.00010 0.00000 -0.00037 -0.00041 2.07409 A36 2.08770 -0.00003 0.00000 -0.00136 -0.00139 2.08632 A37 2.09581 0.00009 0.00000 -0.00151 -0.00154 2.09427 A38 1.93019 0.00003 0.00000 0.00015 0.00016 1.93034 A39 1.86534 0.00000 0.00000 0.00027 0.00027 1.86561 A40 1.96325 0.00000 0.00000 -0.00059 -0.00060 1.96266 A41 1.86365 -0.00003 0.00000 -0.00018 -0.00018 1.86347 A42 1.93717 0.00002 0.00000 0.00066 0.00066 1.93783 A43 1.89981 -0.00002 0.00000 -0.00031 -0.00031 1.89950 A44 1.96259 -0.00010 0.00000 0.00036 0.00035 1.96295 A45 1.93023 0.00007 0.00000 0.00024 0.00024 1.93046 A46 1.86571 0.00000 0.00000 -0.00013 -0.00013 1.86558 A47 1.93770 0.00008 0.00000 0.00025 0.00025 1.93795 A48 1.89993 -0.00007 0.00000 -0.00075 -0.00075 1.89918 A49 1.86327 0.00000 0.00000 -0.00003 -0.00003 1.86324 D1 -0.15407 0.00015 0.00000 0.00630 0.00630 -0.14777 D2 3.00003 -0.00002 0.00000 0.00345 0.00345 3.00348 D3 0.09097 -0.00014 0.00000 -0.00425 -0.00425 0.08672 D4 2.84479 -0.00013 0.00000 -0.00311 -0.00311 2.84168 D5 -1.83506 -0.00005 0.00000 -0.00302 -0.00301 -1.83807 D6 -3.06466 0.00004 0.00000 -0.00106 -0.00106 -3.06572 D7 -0.31084 0.00006 0.00000 0.00008 0.00008 -0.31076 D8 1.29250 0.00014 0.00000 0.00017 0.00018 1.29267 D9 0.15502 -0.00011 0.00000 -0.00586 -0.00587 0.14915 D10 -2.99362 -0.00020 0.00000 -0.00906 -0.00907 -3.00269 D11 -0.09359 0.00003 0.00000 0.00303 0.00303 -0.09056 D12 -2.85468 0.00012 0.00000 0.00452 0.00452 -2.85016 D13 1.82743 -0.00003 0.00000 0.00409 0.00408 1.83151 D14 3.05592 0.00013 0.00000 0.00663 0.00663 3.06255 D15 0.29484 0.00021 0.00000 0.00812 0.00812 0.30295 D16 -1.30625 0.00007 0.00000 0.00768 0.00768 -1.29857 D17 0.00162 0.00006 0.00000 0.00074 0.00074 0.00236 D18 -2.72047 0.00009 0.00000 -0.00066 -0.00066 -2.72112 D19 1.76817 0.00003 0.00000 -0.00143 -0.00143 1.76674 D20 2.73196 -0.00006 0.00000 -0.00089 -0.00089 2.73107 D21 0.00987 -0.00003 0.00000 -0.00229 -0.00229 0.00758 D22 -1.78468 -0.00010 0.00000 -0.00306 -0.00306 -1.78774 D23 -1.75652 0.00001 0.00000 -0.00188 -0.00188 -1.75840 D24 1.80458 0.00004 0.00000 -0.00328 -0.00328 1.80130 D25 0.01003 -0.00003 0.00000 -0.00405 -0.00405 0.00598 D26 -0.95642 0.00001 0.00000 0.00100 0.00100 -0.95542 D27 1.15814 0.00000 0.00000 0.00168 0.00168 1.15981 D28 -3.07203 -0.00001 0.00000 0.00189 0.00189 -3.07013 D29 0.97393 0.00002 0.00000 0.00208 0.00208 0.97601 D30 3.08849 0.00002 0.00000 0.00275 0.00275 3.09124 D31 -1.14168 0.00000 0.00000 0.00297 0.00297 -1.13871 D32 -3.06193 0.00008 0.00000 0.00147 0.00147 -3.06046 D33 -0.94738 0.00007 0.00000 0.00215 0.00215 -0.94523 D34 1.10565 0.00006 0.00000 0.00236 0.00236 1.10801 D35 0.94306 0.00010 0.00000 0.00186 0.00187 0.94493 D36 -1.17258 0.00003 0.00000 0.00262 0.00262 -1.16996 D37 3.05806 -0.00001 0.00000 0.00236 0.00236 3.06042 D38 -0.98979 0.00021 0.00000 0.00256 0.00256 -0.98722 D39 -3.10543 0.00014 0.00000 0.00331 0.00332 -3.10211 D40 1.12521 0.00009 0.00000 0.00305 0.00306 1.12826 D41 3.04669 0.00009 0.00000 0.00239 0.00239 3.04908 D42 0.93105 0.00002 0.00000 0.00315 0.00315 0.93420 D43 -1.12150 -0.00003 0.00000 0.00289 0.00289 -1.11862 D44 -1.13984 0.00025 0.00000 0.00935 0.00935 -1.13049 D45 -2.95822 0.00017 0.00000 0.00795 0.00795 -2.95026 D46 0.58909 0.00044 0.00000 0.01104 0.01104 0.60014 D47 1.74410 0.00027 0.00000 0.01891 0.01891 1.76301 D48 -0.07428 0.00019 0.00000 0.01751 0.01751 -0.05677 D49 -2.81015 0.00046 0.00000 0.02060 0.02060 -2.78955 D50 0.01674 -0.00039 0.00000 -0.01425 -0.01425 0.00249 D51 2.91946 -0.00054 0.00000 -0.02954 -0.02954 2.88992 D52 -2.86850 -0.00043 0.00000 -0.02373 -0.02373 -2.89223 D53 0.03422 -0.00058 0.00000 -0.03902 -0.03902 -0.00479 D54 -0.97429 -0.00002 0.00000 0.00015 0.00014 -0.97415 D55 -2.99651 0.00000 0.00000 0.00013 0.00013 -2.99638 D56 1.20263 0.00003 0.00000 0.00069 0.00069 1.20332 D57 -2.74237 -0.00030 0.00000 -0.00261 -0.00261 -2.74498 D58 1.51860 -0.00028 0.00000 -0.00263 -0.00262 1.51597 D59 -0.56545 -0.00025 0.00000 -0.00207 -0.00206 -0.56751 D60 0.79497 -0.00002 0.00000 0.00040 0.00040 0.79537 D61 -1.22725 0.00000 0.00000 0.00038 0.00038 -1.22687 D62 2.97189 0.00003 0.00000 0.00094 0.00094 2.97283 D63 1.12230 0.00027 0.00000 0.00905 0.00905 1.13135 D64 -1.77929 0.00043 0.00000 0.02439 0.02439 -1.75490 D65 2.94320 0.00024 0.00000 0.00782 0.00782 2.95101 D66 0.04161 0.00041 0.00000 0.02316 0.02316 0.06477 D67 -0.61132 0.00020 0.00000 0.00932 0.00932 -0.60201 D68 2.77027 0.00037 0.00000 0.02466 0.02466 2.79493 D69 -1.20947 -0.00011 0.00000 0.00051 0.00051 -1.20895 D70 0.96769 -0.00001 0.00000 0.00129 0.00129 0.96898 D71 2.98968 0.00003 0.00000 0.00131 0.00131 2.99099 D72 0.56421 -0.00010 0.00000 -0.00056 -0.00056 0.56365 D73 2.74136 0.00000 0.00000 0.00022 0.00022 2.74158 D74 -1.51983 0.00004 0.00000 0.00024 0.00024 -1.51960 D75 -2.97993 -0.00013 0.00000 0.00076 0.00076 -2.97917 D76 -0.80278 -0.00003 0.00000 0.00154 0.00154 -0.80124 D77 1.21922 0.00001 0.00000 0.00155 0.00155 1.22077 D78 0.00565 0.00000 0.00000 -0.00245 -0.00245 0.00320 D79 -2.16739 -0.00009 0.00000 -0.00323 -0.00323 -2.17062 D80 2.06964 -0.00010 0.00000 -0.00288 -0.00288 2.06676 D81 2.17873 0.00006 0.00000 -0.00219 -0.00219 2.17654 D82 0.00569 -0.00003 0.00000 -0.00296 -0.00296 0.00273 D83 -2.04046 -0.00004 0.00000 -0.00262 -0.00262 -2.04309 D84 -2.05821 0.00001 0.00000 -0.00222 -0.00222 -2.06043 D85 2.05193 -0.00008 0.00000 -0.00299 -0.00299 2.04894 D86 0.00578 -0.00008 0.00000 -0.00265 -0.00265 0.00313 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.046350 0.001800 NO RMS Displacement 0.006339 0.001200 NO Predicted change in Energy=-6.690073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585146 1.154229 -0.194651 2 8 0 -2.116541 0.006806 0.392351 3 6 0 -1.607673 -1.139592 -0.217323 4 6 0 -0.531434 -0.679404 -1.123492 5 6 0 -0.518943 0.690891 -1.111733 6 1 0 -0.163625 -1.315418 -1.894559 7 1 0 -0.145204 1.333054 -1.874840 8 8 0 -2.021785 -2.230731 0.023820 9 8 0 -1.976745 2.248680 0.068150 10 6 0 0.741115 -0.717615 1.341667 11 6 0 1.120088 -1.379546 0.202821 12 6 0 1.148037 1.339961 0.212433 13 6 0 0.756781 0.678429 1.347484 14 1 0 0.228118 -1.243763 2.122418 15 1 0 0.943682 -2.436344 0.128336 16 1 0 0.996050 2.401173 0.146761 17 1 0 0.251889 1.209436 2.130213 18 6 0 2.211488 -0.808199 -0.683177 19 1 0 2.124745 -1.193328 -1.690173 20 1 0 3.156859 -1.168138 -0.290709 21 6 0 2.225994 0.751785 -0.679737 22 1 0 2.143728 1.143056 -1.684782 23 1 0 3.179149 1.091992 -0.288678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394106 0.000000 3 C 2.294043 1.394588 0.000000 4 C 2.309819 2.298093 1.480273 0.000000 5 C 1.480713 2.298383 2.309972 1.370402 0.000000 6 H 3.318066 3.285135 2.220205 1.065055 2.182738 7 H 2.220010 3.284091 3.316648 2.182586 1.065075 8 O 3.419991 2.269663 1.191732 2.438051 3.476190 9 O 1.191737 2.269504 3.420248 3.476005 2.438035 10 C 3.357910 3.097125 2.850495 2.774500 3.096903 11 C 3.727772 3.526140 2.770339 2.230881 2.949777 12 C 2.769567 3.530884 3.731864 2.946719 2.225652 13 C 2.844149 3.101505 3.368154 3.099827 2.770446 14 H 3.795668 3.170880 2.975797 3.381029 3.841968 15 H 4.403579 3.924749 2.882787 2.613404 3.668330 16 H 2.886867 3.934657 4.410096 3.665610 2.608461 17 H 2.963568 3.174263 3.806157 3.842903 3.372429 18 C 4.301651 4.533523 3.861714 2.781022 3.144230 19 H 4.637984 4.875011 4.012869 2.764151 3.297569 20 H 5.281025 5.445715 4.765183 3.812597 4.200189 21 C 3.862908 4.534532 4.299784 3.138253 2.779390 22 H 4.015609 4.873956 4.630004 3.285255 2.760916 23 H 4.765629 5.448465 5.281925 4.195615 3.809749 6 7 8 9 10 6 H 0.000000 7 H 2.648609 0.000000 8 O 2.823249 4.452755 0.000000 9 O 4.454484 2.822786 4.479857 0.000000 10 C 3.413075 3.916212 3.414654 4.219895 0.000000 11 C 2.459885 3.643602 3.260050 4.772058 1.370673 12 C 3.634682 2.455449 4.778409 3.257430 2.382094 13 C 3.915790 3.409616 4.235059 3.402139 1.396144 14 H 4.036669 4.770474 3.231143 4.612873 1.072180 15 H 2.564119 4.405309 2.974424 5.521048 2.113584 16 H 4.396007 2.555427 5.529645 2.977741 3.349571 17 H 4.769311 4.026588 4.630468 3.209197 2.138848 18 C 2.714015 3.399856 4.521509 5.239303 2.504035 19 H 2.300721 3.401379 4.605181 5.635720 3.366420 20 H 3.690480 4.434981 5.295884 6.177161 2.950160 21 C 3.385174 2.718221 5.237750 4.523610 2.906902 22 H 3.378163 2.304655 5.626124 4.612318 3.819531 23 H 4.421382 3.691253 6.179634 5.296084 3.446261 11 12 13 14 15 11 C 0.000000 12 C 2.719668 0.000000 13 C 2.382752 1.370783 0.000000 14 H 2.121061 3.342143 2.138885 0.000000 15 H 1.074007 3.782766 3.350085 2.431182 0.000000 16 H 3.783168 1.074050 2.113488 4.216455 4.837836 17 H 3.342370 2.120848 1.072170 2.453326 4.216373 18 C 1.517426 2.558835 2.906857 3.463356 2.217373 19 H 2.151148 3.315332 3.821277 4.258590 2.499394 20 H 2.106348 3.252550 3.442944 3.795580 2.584975 21 C 2.558224 1.517864 2.504714 3.978165 3.530082 22 H 3.312764 2.151650 3.366621 4.884797 4.188032 23 H 3.254198 2.106661 2.952276 4.469645 4.197663 16 17 18 19 20 16 H 0.000000 17 H 2.430657 0.000000 18 C 3.530744 3.978195 0.000000 19 H 4.191505 4.886329 1.081615 0.000000 20 H 4.195290 4.466830 1.085041 1.739078 0.000000 21 C 2.217283 3.464441 1.560055 2.194242 2.168861 22 H 2.500915 4.258832 2.194356 2.336468 2.882966 23 H 2.582535 3.799168 2.168577 2.880737 2.260241 21 22 23 21 C 0.000000 22 H 1.081654 0.000000 23 H 1.084976 1.738911 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454184 -1.146919 -0.221569 2 8 0 2.002351 -0.000580 0.351973 3 6 0 1.456789 1.147122 -0.222499 4 6 0 0.344152 0.686280 -1.083237 5 6 0 0.343479 -0.684122 -1.084508 6 1 0 -0.063668 1.326402 -1.830410 7 1 0 -0.059390 -1.322198 -1.836133 8 8 0 1.872484 2.239462 0.010343 9 8 0 1.866352 -2.240390 0.012262 10 6 0 -0.814883 0.689966 1.437572 11 6 0 -1.250846 1.359411 0.323783 12 6 0 -1.255962 -1.360205 0.307695 13 6 0 -0.818786 -0.706153 1.430254 14 1 0 -0.271147 1.213077 2.199330 15 1 0 -1.086719 2.418360 0.251824 16 1 0 -1.098407 -2.419385 0.224651 17 1 0 -0.274362 -1.240199 2.183876 18 6 0 -2.376793 0.787095 -0.517216 19 1 0 -2.339250 1.182541 -1.523249 20 1 0 -3.306204 1.135071 -0.078556 21 6 0 -2.378299 -0.772918 -0.528587 22 1 0 -2.338754 -1.153866 -1.540165 23 1 0 -3.309791 -1.125085 -0.097921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2370024 0.8952756 0.6726158 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7947116047 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001083 0.000099 -0.001486 Ang= 0.21 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610364020 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0019 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 -0.000264608 -0.000025820 -0.000040560 2 8 0.000047665 -0.000002839 -0.000180989 3 6 0.000026132 0.000058678 0.000290809 4 6 0.000361826 -0.000252513 0.000032503 5 6 0.000242143 0.000178364 -0.000048050 6 1 -0.000285128 -0.000043616 -0.000077192 7 1 -0.000053625 0.000090420 -0.000012784 8 8 0.000015028 -0.000013341 -0.000018048 9 8 0.000017615 0.000014125 0.000034298 10 6 0.000236644 0.000292121 0.000592233 11 6 -0.000298088 -0.000011764 -0.000298087 12 6 0.000025019 0.000217312 -0.000436343 13 6 -0.000254891 -0.000614419 0.000139712 14 1 -0.000157925 0.000077045 -0.000052449 15 1 0.000064588 -0.000025320 0.000028613 16 1 0.000017223 0.000004216 -0.000000794 17 1 0.000142542 -0.000053249 0.000143298 18 6 -0.000009203 0.000041044 -0.000143982 19 1 0.000130647 -0.000050826 -0.000036345 20 1 -0.000060704 0.000060620 0.000046265 21 6 0.000027458 0.000040000 -0.000002328 22 1 0.000060240 0.000054081 -0.000016514 23 1 -0.000030600 -0.000034319 0.000056734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614419 RMS 0.000174799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494721 RMS 0.000077483 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 14 15 16 17 19 20 26 27 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 --- -0.05341 0.00062 0.00449 0.01082 0.01708 Eigenvalues --- 0.01814 0.01933 0.02172 0.02249 0.02292 Eigenvalues --- 0.02639 0.02887 0.03259 0.03449 0.04552 Eigenvalues --- 0.04846 0.05062 0.05249 0.05497 0.06399 Eigenvalues --- 0.07031 0.07329 0.07449 0.07824 0.08310 Eigenvalues --- 0.08493 0.08999 0.09361 0.10602 0.11087 Eigenvalues --- 0.11175 0.12737 0.12916 0.14147 0.15417 Eigenvalues --- 0.15835 0.20033 0.20208 0.23841 0.24645 Eigenvalues --- 0.24697 0.25006 0.25596 0.28472 0.29362 Eigenvalues --- 0.30187 0.32097 0.34186 0.35511 0.35545 Eigenvalues --- 0.35779 0.35803 0.35813 0.35855 0.36025 Eigenvalues --- 0.36058 0.37111 0.37173 0.41973 0.58495 Eigenvalues --- 0.61457 1.10351 1.116971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R13 R7 R12 1 0.54484 0.54295 0.20924 -0.16946 -0.14220 D18 R17 D67 D72 D20 1 -0.14190 -0.13450 0.12549 -0.12328 0.12290 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07020 -0.00120 -0.00038 -0.05341 2 R2 -0.00035 0.01081 -0.00001 0.00062 3 R3 -0.00018 -0.00855 0.00006 0.00449 4 R4 0.07003 -0.00147 -0.00006 0.01082 5 R5 -0.00027 0.01087 -0.00014 0.01708 6 R6 -0.00018 -0.00890 0.00018 0.01814 7 R7 0.00090 -0.16946 0.00012 0.01933 8 R8 0.00127 -0.00109 -0.00004 0.02172 9 R9 -0.42197 0.54484 -0.00009 0.02249 10 R10 0.00127 -0.00113 -0.00003 0.02292 11 R11 -0.40316 0.54295 -0.00004 0.02639 12 R12 0.00991 -0.14220 -0.00001 0.02887 13 R13 -0.25304 0.20924 -0.00022 0.03259 14 R14 -0.00009 0.00132 -0.00006 0.03449 15 R15 0.00044 -0.00011 0.00004 0.04552 16 R16 -0.01899 -0.00440 0.00002 0.04846 17 R17 0.01020 -0.13450 0.00001 0.05062 18 R18 0.00043 -0.00043 -0.00013 0.05249 19 R19 -0.01800 -0.00282 -0.00006 0.05497 20 R20 -0.00009 0.00156 0.00010 0.06399 21 R21 0.00018 0.00072 0.00001 0.07031 22 R22 -0.00026 0.00047 -0.00011 0.07329 23 R23 -0.07199 0.02077 0.00011 0.07449 24 R24 0.00018 0.00014 0.00002 0.07824 25 R25 -0.00026 0.00037 0.00003 0.08310 26 A1 -0.07490 0.00804 0.00001 0.08493 27 A2 0.06432 -0.01582 0.00013 0.08999 28 A3 0.00951 0.00788 -0.00001 0.09361 29 A4 0.04427 -0.04325 -0.00001 0.10602 30 A5 -0.07472 0.00972 0.00007 0.11087 31 A6 0.06423 -0.01503 0.00011 0.11175 32 A7 0.00936 0.00557 0.00001 0.12737 33 A8 0.03380 0.01708 0.00006 0.12916 34 A9 -0.14002 0.01150 -0.00007 0.14147 35 A10 0.04239 -0.05794 -0.00001 0.15417 36 A11 0.06447 0.02172 0.00013 0.15835 37 A12 0.02514 -0.00482 -0.00022 0.20033 38 A13 0.01490 -0.05850 -0.00004 0.20208 39 A14 0.03429 0.01894 -0.00019 0.23841 40 A15 -0.14273 0.01171 -0.00016 0.24645 41 A16 0.03660 -0.06121 -0.00020 0.24697 42 A17 0.06597 0.02041 -0.00003 0.25006 43 A18 0.04160 -0.00584 0.00004 0.25596 44 A19 0.00471 -0.05514 0.00013 0.28472 45 A20 0.05764 0.00816 -0.00004 0.29362 46 A21 -0.00959 0.00465 0.00017 0.30187 47 A22 -0.05059 -0.00844 0.00030 0.32097 48 A23 0.01951 -0.04619 0.00047 0.34186 49 A24 0.03381 -0.02708 -0.00001 0.35511 50 A25 0.03130 -0.05704 0.00010 0.35545 51 A26 0.05906 0.00431 -0.00004 0.35779 52 A27 -0.12857 0.03644 0.00000 0.35803 53 A28 0.03462 0.01143 -0.00009 0.35813 54 A29 0.01137 -0.04069 0.00010 0.35855 55 A30 0.04956 -0.02392 0.00001 0.36025 56 A31 0.02477 -0.06811 -0.00003 0.36058 57 A32 0.05963 0.00461 0.00001 0.37111 58 A33 -0.12990 0.03705 0.00006 0.37173 59 A34 0.03490 0.01171 -0.00004 0.41973 60 A35 0.05794 0.01000 0.00002 0.58495 61 A36 -0.05040 -0.01021 -0.00010 0.61457 62 A37 -0.01013 0.00522 -0.00001 1.10351 63 A38 0.01876 0.00773 0.00000 1.11697 64 A39 0.01592 -0.01101 0.000001000.00000 65 A40 0.01925 0.01989 0.000001000.00000 66 A41 -0.00127 0.00071 0.000001000.00000 67 A42 -0.04084 -0.00694 0.000001000.00000 68 A43 -0.01116 -0.01196 0.000001000.00000 69 A44 0.02035 0.01738 0.000001000.00000 70 A45 0.01810 0.00407 0.000001000.00000 71 A46 0.01592 -0.00347 0.000001000.00000 72 A47 -0.04103 -0.00771 0.000001000.00000 73 A48 -0.01163 -0.01173 0.000001000.00000 74 A49 -0.00110 0.00039 0.000001000.00000 75 D1 -0.21876 0.06154 0.000001000.00000 76 D2 -0.11588 0.05221 0.000001000.00000 77 D3 0.12851 -0.02728 0.000001000.00000 78 D4 0.04992 0.09761 0.000001000.00000 79 D5 0.06294 -0.00172 0.000001000.00000 80 D6 0.01332 -0.01699 0.000001000.00000 81 D7 -0.06526 0.10790 0.000001000.00000 82 D8 -0.05224 0.00857 0.000001000.00000 83 D9 0.21841 -0.06699 0.000001000.00000 84 D10 0.11641 -0.04336 0.000001000.00000 85 D11 -0.12756 0.04248 0.000001000.00000 86 D12 -0.04854 -0.08260 0.000001000.00000 87 D13 -0.07774 0.01886 0.000001000.00000 88 D14 -0.01327 0.01609 0.000001000.00000 89 D15 0.06575 -0.10900 0.000001000.00000 90 D16 0.03655 -0.00754 0.000001000.00000 91 D17 -0.00041 -0.00933 0.000001000.00000 92 D18 0.14471 -0.14190 0.000001000.00000 93 D19 0.07048 -0.07296 0.000001000.00000 94 D20 -0.14401 0.12290 0.000001000.00000 95 D21 0.00111 -0.00966 0.000001000.00000 96 D22 -0.07311 0.05928 0.000001000.00000 97 D23 -0.07092 0.05094 0.000001000.00000 98 D24 0.07420 -0.08162 0.000001000.00000 99 D25 -0.00002 -0.01268 0.000001000.00000 100 D26 -0.13969 0.02958 0.000001000.00000 101 D27 -0.06463 0.01539 0.000001000.00000 102 D28 -0.01774 0.01142 0.000001000.00000 103 D29 -0.08294 0.02556 0.000001000.00000 104 D30 -0.00788 0.01137 0.000001000.00000 105 D31 0.03901 0.00739 0.000001000.00000 106 D32 -0.00171 0.02462 0.000001000.00000 107 D33 0.07334 0.01043 0.000001000.00000 108 D34 0.12023 0.00646 0.000001000.00000 109 D35 0.14482 -0.00317 0.000001000.00000 110 D36 0.06728 0.00850 0.000001000.00000 111 D37 0.01887 0.01403 0.000001000.00000 112 D38 0.08603 0.00047 0.000001000.00000 113 D39 0.00849 0.01214 0.000001000.00000 114 D40 -0.03992 0.01767 0.000001000.00000 115 D41 0.00316 0.00187 0.000001000.00000 116 D42 -0.07438 0.01354 0.000001000.00000 117 D43 -0.12279 0.01907 0.000001000.00000 118 D44 0.06797 -0.03522 0.000001000.00000 119 D45 -0.00071 0.02375 0.000001000.00000 120 D46 0.08667 -0.12218 0.000001000.00000 121 D47 0.04931 -0.01664 0.000001000.00000 122 D48 -0.01937 0.04233 0.000001000.00000 123 D49 0.06801 -0.10360 0.000001000.00000 124 D50 0.00067 0.00263 0.000001000.00000 125 D51 -0.01200 0.02536 0.000001000.00000 126 D52 0.01341 -0.01774 0.000001000.00000 127 D53 0.00074 0.00499 0.000001000.00000 128 D54 -0.02227 0.00907 0.000001000.00000 129 D55 -0.03951 0.01043 0.000001000.00000 130 D56 -0.04725 0.02066 0.000001000.00000 131 D57 -0.04013 0.09096 0.000001000.00000 132 D58 -0.05737 0.09232 0.000001000.00000 133 D59 -0.06511 0.10255 0.000001000.00000 134 D60 0.03828 -0.04957 0.000001000.00000 135 D61 0.02104 -0.04821 0.000001000.00000 136 D62 0.01330 -0.03797 0.000001000.00000 137 D63 -0.08169 0.02897 0.000001000.00000 138 D64 -0.06303 0.00843 0.000001000.00000 139 D65 0.00077 -0.02279 0.000001000.00000 140 D66 0.01944 -0.04333 0.000001000.00000 141 D67 -0.08715 0.12549 0.000001000.00000 142 D68 -0.06849 0.10495 0.000001000.00000 143 D69 0.06201 -0.04126 0.000001000.00000 144 D70 0.03711 -0.03533 0.000001000.00000 145 D71 0.05420 -0.03471 0.000001000.00000 146 D72 0.06574 -0.12328 0.000001000.00000 147 D73 0.04084 -0.11734 0.000001000.00000 148 D74 0.05793 -0.11673 0.000001000.00000 149 D75 -0.01305 0.01950 0.000001000.00000 150 D76 -0.03795 0.02544 0.000001000.00000 151 D77 -0.02086 0.02605 0.000001000.00000 152 D78 -0.00047 0.01248 0.000001000.00000 153 D79 -0.00815 -0.00004 0.000001000.00000 154 D80 0.02409 0.01110 0.000001000.00000 155 D81 0.00740 0.03228 0.000001000.00000 156 D82 -0.00028 0.01976 0.000001000.00000 157 D83 0.03197 0.03089 0.000001000.00000 158 D84 -0.02468 0.02184 0.000001000.00000 159 D85 -0.03236 0.00932 0.000001000.00000 160 D86 -0.00012 0.02045 0.000001000.00000 RFO step: Lambda0=2.738844034D-06 Lambda=-1.03004359D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00323117 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63448 -0.00005 0.00000 -0.00008 -0.00008 2.63440 R2 2.79814 0.00011 0.00000 0.00044 0.00044 2.79859 R3 2.25206 0.00001 0.00000 0.00000 0.00000 2.25205 R4 2.63539 -0.00008 0.00000 -0.00013 -0.00013 2.63526 R5 2.79731 0.00005 0.00000 0.00048 0.00048 2.79779 R6 2.25205 0.00000 0.00000 -0.00003 -0.00003 2.25202 R7 2.58969 0.00025 0.00000 -0.00031 -0.00031 2.58938 R8 2.01266 -0.00002 0.00000 0.00002 0.00002 2.01268 R9 4.21575 -0.00008 0.00000 0.00468 0.00468 4.22044 R10 2.01270 0.00004 0.00000 0.00010 0.00010 2.01280 R11 4.20587 0.00000 0.00000 0.00561 0.00561 4.21148 R12 2.59020 0.00031 0.00000 0.00009 0.00009 2.59029 R13 2.63833 -0.00040 0.00000 0.00038 0.00038 2.63871 R14 2.02613 0.00000 0.00000 0.00003 0.00003 2.02616 R15 2.02958 0.00001 0.00000 0.00004 0.00004 2.02962 R16 2.86752 0.00019 0.00000 0.00052 0.00052 2.86804 R17 2.59040 0.00049 0.00000 0.00040 0.00040 2.59081 R18 2.02966 0.00000 0.00000 -0.00001 -0.00001 2.02965 R19 2.86835 -0.00002 0.00000 -0.00013 -0.00013 2.86822 R20 2.02611 0.00001 0.00000 0.00002 0.00002 2.02613 R21 2.04396 0.00004 0.00000 0.00008 0.00008 2.04403 R22 2.05043 -0.00006 0.00000 -0.00008 -0.00008 2.05036 R23 2.94808 0.00004 0.00000 0.00013 0.00014 2.94821 R24 2.04403 0.00003 0.00000 0.00003 0.00003 2.04406 R25 2.05031 -0.00002 0.00000 0.00000 0.00000 2.05031 A1 1.85220 -0.00002 0.00000 -0.00006 -0.00006 1.85214 A2 2.13858 0.00000 0.00000 0.00006 0.00007 2.13864 A3 2.29236 0.00001 0.00000 -0.00001 -0.00001 2.29235 A4 1.93202 0.00011 0.00000 0.00012 0.00012 1.93214 A5 1.85184 0.00000 0.00000 0.00022 0.00022 1.85206 A6 2.13814 0.00003 0.00000 0.00006 0.00006 2.13820 A7 2.29315 -0.00003 0.00000 -0.00028 -0.00028 2.29287 A8 1.88834 -0.00002 0.00000 -0.00009 -0.00009 1.88825 A9 2.10438 -0.00003 0.00000 -0.00110 -0.00110 2.10328 A10 1.64760 -0.00006 0.00000 -0.00052 -0.00052 1.64708 A11 2.21453 0.00003 0.00000 0.00108 0.00108 2.21561 A12 1.87755 0.00002 0.00000 -0.00008 -0.00008 1.87747 A13 1.55814 0.00006 0.00000 0.00057 0.00058 1.55872 A14 1.88772 -0.00007 0.00000 0.00011 0.00010 1.88782 A15 2.10338 -0.00003 0.00000 -0.00067 -0.00067 2.10271 A16 1.65045 0.00008 0.00000 -0.00161 -0.00160 1.64885 A17 2.21421 0.00007 0.00000 0.00090 0.00090 2.21511 A18 1.87920 -0.00006 0.00000 -0.00024 -0.00024 1.87896 A19 1.55842 0.00003 0.00000 0.00072 0.00072 1.55914 A20 2.07516 -0.00006 0.00000 -0.00033 -0.00033 2.07482 A21 2.09478 0.00009 0.00000 0.00017 0.00017 2.09495 A22 2.08636 -0.00004 0.00000 -0.00067 -0.00068 2.08568 A23 1.70896 0.00009 0.00000 -0.00034 -0.00034 1.70862 A24 1.71731 0.00001 0.00000 0.00011 0.00011 1.71742 A25 1.63800 -0.00002 0.00000 -0.00003 -0.00003 1.63797 A26 2.07990 -0.00004 0.00000 0.00016 0.00016 2.08006 A27 2.09689 -0.00001 0.00000 0.00013 0.00013 2.09702 A28 2.03547 0.00002 0.00000 -0.00019 -0.00019 2.03528 A29 1.70936 0.00001 0.00000 0.00025 0.00025 1.70962 A30 1.71710 0.00001 0.00000 -0.00014 -0.00014 1.71696 A31 1.64005 0.00004 0.00000 -0.00059 -0.00059 1.63946 A32 2.07952 0.00003 0.00000 0.00042 0.00042 2.07994 A33 2.09717 -0.00006 0.00000 -0.00039 -0.00039 2.09678 A34 2.03468 0.00001 0.00000 0.00015 0.00015 2.03483 A35 2.07409 0.00010 0.00000 0.00071 0.00071 2.07480 A36 2.08632 -0.00013 0.00000 -0.00055 -0.00055 2.08576 A37 2.09427 0.00005 0.00000 0.00074 0.00074 2.09501 A38 1.93034 0.00007 0.00000 0.00103 0.00103 1.93138 A39 1.86561 -0.00005 0.00000 -0.00091 -0.00091 1.86470 A40 1.96266 0.00001 0.00000 0.00034 0.00034 1.96299 A41 1.86347 -0.00001 0.00000 -0.00027 -0.00027 1.86320 A42 1.93783 -0.00001 0.00000 0.00082 0.00082 1.93865 A43 1.89950 -0.00002 0.00000 -0.00117 -0.00117 1.89833 A44 1.96295 -0.00002 0.00000 0.00011 0.00011 1.96305 A45 1.93046 0.00003 0.00000 0.00067 0.00067 1.93114 A46 1.86558 -0.00002 0.00000 -0.00079 -0.00079 1.86479 A47 1.93795 0.00003 0.00000 0.00060 0.00060 1.93855 A48 1.89918 0.00000 0.00000 -0.00073 -0.00073 1.89845 A49 1.86324 0.00000 0.00000 0.00004 0.00004 1.86328 D1 -0.14777 0.00000 0.00000 0.00074 0.00074 -0.14704 D2 3.00348 0.00005 0.00000 0.00093 0.00093 3.00441 D3 0.08672 0.00003 0.00000 0.00170 0.00170 0.08842 D4 2.84168 0.00001 0.00000 0.00272 0.00272 2.84440 D5 -1.83807 0.00008 0.00000 0.00254 0.00254 -1.83553 D6 -3.06572 -0.00002 0.00000 0.00148 0.00148 -3.06424 D7 -0.31076 -0.00004 0.00000 0.00251 0.00251 -0.30826 D8 1.29267 0.00003 0.00000 0.00233 0.00233 1.29500 D9 0.14915 -0.00004 0.00000 -0.00268 -0.00268 0.14647 D10 -3.00269 0.00003 0.00000 -0.00183 -0.00183 -3.00452 D11 -0.09056 0.00008 0.00000 0.00374 0.00374 -0.08681 D12 -2.85016 0.00010 0.00000 0.00370 0.00370 -2.84646 D13 1.83151 0.00008 0.00000 0.00345 0.00344 1.83495 D14 3.06255 0.00000 0.00000 0.00278 0.00278 3.06534 D15 0.30295 0.00003 0.00000 0.00274 0.00274 0.30569 D16 -1.29857 0.00000 0.00000 0.00249 0.00248 -1.29608 D17 0.00236 -0.00007 0.00000 -0.00332 -0.00332 -0.00096 D18 -2.72112 -0.00001 0.00000 -0.00396 -0.00396 -2.72508 D19 1.76674 -0.00003 0.00000 -0.00518 -0.00518 1.76156 D20 2.73107 -0.00012 0.00000 -0.00392 -0.00392 2.72715 D21 0.00758 -0.00005 0.00000 -0.00456 -0.00456 0.00303 D22 -1.78774 -0.00008 0.00000 -0.00577 -0.00577 -1.79352 D23 -1.75840 -0.00001 0.00000 -0.00268 -0.00267 -1.76107 D24 1.80130 0.00006 0.00000 -0.00331 -0.00331 1.79799 D25 0.00598 0.00003 0.00000 -0.00453 -0.00453 0.00145 D26 -0.95542 0.00004 0.00000 0.00444 0.00444 -0.95098 D27 1.15981 0.00003 0.00000 0.00454 0.00455 1.16436 D28 -3.07013 0.00005 0.00000 0.00436 0.00436 -3.06577 D29 0.97601 0.00000 0.00000 0.00414 0.00414 0.98015 D30 3.09124 -0.00001 0.00000 0.00424 0.00424 3.09548 D31 -1.13871 0.00001 0.00000 0.00406 0.00406 -1.13465 D32 -3.06046 0.00007 0.00000 0.00551 0.00551 -3.05495 D33 -0.94523 0.00005 0.00000 0.00562 0.00562 -0.93961 D34 1.10801 0.00007 0.00000 0.00543 0.00543 1.11344 D35 0.94493 0.00002 0.00000 0.00385 0.00385 0.94878 D36 -1.16996 -0.00002 0.00000 0.00339 0.00339 -1.16657 D37 3.06042 -0.00003 0.00000 0.00338 0.00338 3.06379 D38 -0.98722 0.00007 0.00000 0.00438 0.00438 -0.98284 D39 -3.10211 0.00004 0.00000 0.00392 0.00392 -3.09819 D40 1.12826 0.00002 0.00000 0.00391 0.00391 1.13217 D41 3.04908 -0.00001 0.00000 0.00319 0.00319 3.05227 D42 0.93420 -0.00004 0.00000 0.00272 0.00272 0.93692 D43 -1.11862 -0.00005 0.00000 0.00271 0.00271 -1.11591 D44 -1.13049 0.00003 0.00000 0.00033 0.00033 -1.13016 D45 -2.95026 -0.00002 0.00000 0.00036 0.00036 -2.94990 D46 0.60014 0.00006 0.00000 0.00011 0.00011 0.60025 D47 1.76301 -0.00005 0.00000 -0.00355 -0.00355 1.75946 D48 -0.05677 -0.00010 0.00000 -0.00351 -0.00352 -0.06028 D49 -2.78955 -0.00002 0.00000 -0.00376 -0.00376 -2.79331 D50 0.00249 -0.00003 0.00000 -0.00195 -0.00195 0.00053 D51 2.88992 0.00005 0.00000 0.00209 0.00209 2.89201 D52 -2.89223 0.00003 0.00000 0.00178 0.00178 -2.89045 D53 -0.00479 0.00011 0.00000 0.00583 0.00582 0.00103 D54 -0.97415 -0.00002 0.00000 -0.00029 -0.00029 -0.97444 D55 -2.99638 -0.00001 0.00000 0.00000 0.00000 -2.99638 D56 1.20332 0.00003 0.00000 0.00183 0.00182 1.20514 D57 -2.74498 -0.00010 0.00000 0.00010 0.00010 -2.74488 D58 1.51597 -0.00010 0.00000 0.00040 0.00040 1.51637 D59 -0.56751 -0.00005 0.00000 0.00222 0.00222 -0.56529 D60 0.79537 -0.00002 0.00000 -0.00021 -0.00021 0.79515 D61 -1.22687 -0.00001 0.00000 0.00008 0.00008 -1.22678 D62 2.97283 0.00003 0.00000 0.00190 0.00190 2.97474 D63 1.13135 0.00000 0.00000 0.00065 0.00065 1.13200 D64 -1.75490 -0.00005 0.00000 -0.00322 -0.00322 -1.75812 D65 2.95101 0.00002 0.00000 0.00076 0.00076 2.95177 D66 0.06477 -0.00003 0.00000 -0.00312 -0.00312 0.06165 D67 -0.60201 -0.00004 0.00000 0.00129 0.00129 -0.60072 D68 2.79493 -0.00009 0.00000 -0.00259 -0.00259 2.79234 D69 -1.20895 0.00000 0.00000 0.00125 0.00125 -1.20770 D70 0.96898 0.00003 0.00000 0.00264 0.00264 0.97161 D71 2.99099 0.00003 0.00000 0.00259 0.00259 2.99358 D72 0.56365 0.00002 0.00000 0.00112 0.00112 0.56477 D73 2.74158 0.00006 0.00000 0.00250 0.00250 2.74408 D74 -1.51960 0.00005 0.00000 0.00246 0.00246 -1.51714 D75 -2.97917 -0.00003 0.00000 0.00170 0.00170 -2.97747 D76 -0.80124 0.00000 0.00000 0.00308 0.00308 -0.79816 D77 1.22077 0.00000 0.00000 0.00304 0.00304 1.22381 D78 0.00320 -0.00003 0.00000 -0.00281 -0.00281 0.00039 D79 -2.17062 -0.00007 0.00000 -0.00424 -0.00424 -2.17485 D80 2.06676 -0.00008 0.00000 -0.00419 -0.00419 2.06256 D81 2.17654 0.00006 0.00000 -0.00056 -0.00056 2.17598 D82 0.00273 0.00003 0.00000 -0.00199 -0.00199 0.00074 D83 -2.04309 0.00002 0.00000 -0.00195 -0.00195 -2.04503 D84 -2.06043 0.00004 0.00000 -0.00113 -0.00113 -2.06156 D85 2.04894 0.00000 0.00000 -0.00256 -0.00256 2.04639 D86 0.00313 -0.00001 0.00000 -0.00251 -0.00251 0.00062 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.017226 0.001800 NO RMS Displacement 0.003231 0.001200 NO Predicted change in Energy=-3.781692D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585753 1.156220 -0.198808 2 8 0 -2.117269 0.010844 0.391971 3 6 0 -1.608061 -1.137673 -0.213260 4 6 0 -0.533701 -0.680584 -1.123630 5 6 0 -0.519582 0.689553 -1.114617 6 1 0 -0.169631 -1.319473 -1.894109 7 1 0 -0.144486 1.330524 -1.878129 8 8 0 -2.020940 -2.228135 0.032936 9 8 0 -1.976949 2.251633 0.060560 10 6 0 0.742699 -0.720191 1.341562 11 6 0 1.121863 -1.380640 0.201862 12 6 0 1.147499 1.339653 0.213902 13 6 0 0.756127 0.676074 1.347974 14 1 0 0.228092 -1.246841 2.120937 15 1 0 0.946972 -2.437643 0.126438 16 1 0 0.994469 2.400763 0.149088 17 1 0 0.252508 1.205398 2.132677 18 6 0 2.211819 -0.806885 -0.684831 19 1 0 2.125642 -1.190791 -1.692387 20 1 0 3.157544 -1.166433 -0.292968 21 6 0 2.226344 0.753159 -0.678186 22 1 0 2.146666 1.147081 -1.682422 23 1 0 3.178752 1.091801 -0.283959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394064 0.000000 3 C 2.294048 1.394521 0.000000 4 C 2.309970 2.298436 1.480525 0.000000 5 C 1.480948 2.298490 2.309975 1.370239 0.000000 6 H 3.317907 3.284692 2.219771 1.065065 2.183176 7 H 2.219855 3.284324 3.317505 2.182960 1.065126 8 O 3.420081 2.269628 1.191717 2.438122 3.476184 9 O 1.191736 2.269506 3.420300 3.476085 2.438248 10 C 3.363830 3.100896 2.849182 2.776317 3.100573 11 C 3.731941 3.530488 2.771975 2.233360 2.951806 12 C 2.770315 3.529327 3.729976 2.949030 2.228621 13 C 2.847363 3.100464 3.364003 3.100484 2.773441 14 H 3.800783 3.173612 2.971843 3.380560 3.844145 15 H 4.408666 3.931307 2.886782 2.615782 3.670198 16 H 2.885735 3.931109 4.407379 3.667399 2.611043 17 H 2.969418 3.173777 3.801989 3.844293 3.377446 18 C 4.302506 4.535327 3.863066 2.783231 3.143978 19 H 4.638286 4.877579 4.016364 2.766930 3.296471 20 H 5.282278 5.447823 4.766358 3.814621 4.200125 21 C 3.863205 4.534672 4.300473 3.141956 2.781121 22 H 4.016485 4.875991 4.634276 3.291956 2.764166 23 H 4.765702 5.447310 5.281016 4.198655 3.811755 6 7 8 9 10 6 H 0.000000 7 H 2.650165 0.000000 8 O 2.822501 4.453909 0.000000 9 O 4.454203 2.822212 4.480069 0.000000 10 C 3.414829 3.919049 3.409414 4.227197 0.000000 11 C 2.462680 3.644230 3.259447 4.776610 1.370720 12 C 3.639985 2.458842 4.775025 3.258435 2.382947 13 C 3.917951 3.412792 4.227985 3.407276 1.396344 14 H 4.035351 4.772228 3.221930 4.620247 1.072197 15 H 2.565096 4.405526 2.976767 5.526569 2.113740 16 H 4.401130 2.559734 5.525657 2.976475 3.350484 17 H 4.771602 4.032348 4.622405 3.218503 2.138701 18 C 2.719633 3.397742 4.522321 5.239840 2.504416 19 H 2.307711 3.397795 4.609443 5.635101 3.367320 20 H 3.695561 4.432938 5.296237 6.178283 2.949965 21 C 3.393372 2.719200 5.237675 4.523146 2.907120 22 H 3.390271 2.306801 5.630584 4.611098 3.821296 23 H 4.429277 3.693545 6.177313 5.295768 3.443833 11 12 13 14 15 11 C 0.000000 12 C 2.720440 0.000000 13 C 2.382731 1.370995 0.000000 14 H 2.121221 3.342460 2.138667 0.000000 15 H 1.074026 3.783626 3.350195 2.431630 0.000000 16 H 3.783916 1.074046 2.113928 4.216698 4.838693 17 H 3.342367 2.121492 1.072182 2.452389 4.216518 18 C 1.517703 2.558931 2.906975 3.464256 2.217513 19 H 2.152161 3.315697 3.821590 4.259728 2.500406 20 H 2.105882 3.252333 3.443012 3.796721 2.584280 21 C 2.558801 1.517796 2.504557 3.978455 3.530642 22 H 3.315135 2.152084 3.367306 4.886443 4.190643 23 H 3.252657 2.106012 2.950449 4.467569 4.195980 16 17 18 19 20 16 H 0.000000 17 H 2.431878 0.000000 18 C 3.530775 3.978258 0.000000 19 H 4.191639 4.886867 1.081655 0.000000 20 H 4.195140 4.466382 1.085001 1.738905 0.000000 21 C 2.217318 3.464318 1.560127 2.194923 2.168032 22 H 2.500741 4.259837 2.194861 2.337987 2.881806 23 H 2.583022 3.796833 2.168103 2.881482 2.258352 21 22 23 21 C 0.000000 22 H 1.081671 0.000000 23 H 1.084976 1.738952 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457116 -1.145911 -0.221135 2 8 0 2.002956 0.001691 0.352000 3 6 0 1.454843 1.148135 -0.222394 4 6 0 0.345060 0.684791 -1.085903 5 6 0 0.345643 -0.685448 -1.084736 6 1 0 -0.060268 1.324138 -1.835108 7 1 0 -0.057049 -1.326025 -1.834398 8 8 0 1.867094 2.241525 0.011562 9 8 0 1.871082 -2.238542 0.013439 10 6 0 -0.818389 0.696682 1.434847 11 6 0 -1.255791 1.359533 0.317626 12 6 0 -1.252508 -1.360902 0.313988 13 6 0 -0.816963 -0.699661 1.433224 14 1 0 -0.274427 1.224346 2.193320 15 1 0 -1.095530 2.418759 0.240887 16 1 0 -1.091533 -2.419929 0.235736 17 1 0 -0.272733 -1.228041 2.190985 18 6 0 -2.378860 0.779230 -0.522246 19 1 0 -2.342544 1.169778 -1.530280 20 1 0 -3.309505 1.126406 -0.085671 21 6 0 -2.376814 -0.780893 -0.524600 22 1 0 -2.338733 -1.168203 -1.533834 23 1 0 -3.306751 -1.131941 -0.089680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365202 0.8947968 0.6724019 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6324923767 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001280 0.000145 -0.000940 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610367528 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0019 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 0.000007984 -0.000068842 0.000076231 2 8 0.000078313 -0.000059945 -0.000105233 3 6 -0.000068180 0.000140911 0.000110558 4 6 0.000113787 -0.000000975 0.000042828 5 6 -0.000095966 -0.000052715 -0.000094780 6 1 -0.000002476 -0.000003366 0.000006043 7 1 0.000015640 -0.000001355 0.000020252 8 8 -0.000000251 -0.000017291 -0.000008084 9 8 0.000007833 -0.000016785 -0.000015611 10 6 -0.000047595 0.000153290 -0.000088750 11 6 -0.000081953 0.000035611 -0.000068360 12 6 -0.000011412 -0.000041778 0.000124216 13 6 0.000130228 -0.000078648 -0.000088794 14 1 0.000014886 0.000005149 -0.000000215 15 1 0.000004276 0.000006471 0.000002762 16 1 -0.000010480 -0.000009006 0.000026907 17 1 -0.000014619 0.000006542 -0.000015534 18 6 0.000008163 -0.000000275 0.000050695 19 1 -0.000017986 -0.000011984 0.000002550 20 1 -0.000012947 -0.000015828 0.000001081 21 6 -0.000011207 0.000011197 0.000023380 22 1 0.000004298 0.000013617 -0.000004232 23 1 -0.000010334 0.000006004 0.000002087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153290 RMS 0.000054721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154560 RMS 0.000026916 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 14 15 16 17 19 20 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05123 0.00008 0.00325 0.01101 0.01710 Eigenvalues --- 0.01832 0.01935 0.02144 0.02268 0.02405 Eigenvalues --- 0.02632 0.02880 0.03286 0.03448 0.04526 Eigenvalues --- 0.04851 0.05043 0.05254 0.05457 0.06398 Eigenvalues --- 0.07033 0.07261 0.07437 0.07825 0.08312 Eigenvalues --- 0.08493 0.08978 0.09364 0.10603 0.11089 Eigenvalues --- 0.11175 0.12737 0.12898 0.14160 0.15418 Eigenvalues --- 0.15846 0.20038 0.20211 0.23875 0.24646 Eigenvalues --- 0.24712 0.25006 0.25601 0.28496 0.29367 Eigenvalues --- 0.30190 0.32184 0.34279 0.35511 0.35546 Eigenvalues --- 0.35779 0.35803 0.35813 0.35860 0.36025 Eigenvalues --- 0.36058 0.37111 0.37176 0.42154 0.58497 Eigenvalues --- 0.61485 1.10351 1.116981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R13 R7 D18 1 0.54649 0.53219 0.19817 -0.17170 -0.14907 R12 R17 D72 D46 D20 1 -0.14116 -0.14078 -0.12768 -0.12551 0.12366 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07022 -0.00263 -0.00002 -0.05123 2 R2 -0.00052 0.00967 -0.00003 0.00008 3 R3 -0.00018 -0.00881 0.00000 0.00325 4 R4 0.07019 -0.00495 0.00000 0.01101 5 R5 -0.00025 0.01204 0.00001 0.01710 6 R6 -0.00017 -0.00866 -0.00002 0.01832 7 R7 0.00062 -0.17170 0.00000 0.01935 8 R8 0.00124 -0.00124 -0.00002 0.02144 9 R9 -0.42158 0.53219 0.00000 0.02268 10 R10 0.00124 -0.00169 0.00005 0.02405 11 R11 -0.40284 0.54649 -0.00004 0.02632 12 R12 0.00964 -0.14116 0.00000 0.02880 13 R13 -0.25322 0.19817 -0.00001 0.03286 14 R14 -0.00009 0.00100 0.00001 0.03448 15 R15 0.00042 -0.00052 0.00001 0.04526 16 R16 -0.01902 -0.00594 0.00000 0.04851 17 R17 0.01004 -0.14078 0.00000 0.05043 18 R18 0.00042 -0.00095 0.00002 0.05254 19 R19 -0.01814 -0.00434 -0.00001 0.05457 20 R20 -0.00009 0.00153 0.00000 0.06398 21 R21 0.00018 0.00109 0.00001 0.07033 22 R22 -0.00025 0.00004 0.00005 0.07261 23 R23 -0.07208 0.02203 0.00000 0.07437 24 R24 0.00018 0.00066 -0.00003 0.07825 25 R25 -0.00025 0.00001 0.00001 0.08312 26 A1 -0.07507 0.00830 0.00003 0.08493 27 A2 0.06441 -0.01501 0.00000 0.08978 28 A3 0.00956 0.00679 -0.00007 0.09364 29 A4 0.04446 -0.04374 -0.00005 0.10603 30 A5 -0.07467 0.00943 -0.00003 0.11089 31 A6 0.06425 -0.01390 0.00006 0.11175 32 A7 0.00938 0.00465 0.00000 0.12737 33 A8 0.03384 0.01659 -0.00005 0.12898 34 A9 -0.14009 0.01221 0.00005 0.14160 35 A10 0.04239 -0.05918 -0.00002 0.15418 36 A11 0.06466 0.02183 -0.00001 0.15846 37 A12 0.02509 -0.00338 -0.00002 0.20038 38 A13 0.01450 -0.05938 0.00005 0.20211 39 A14 0.03452 0.01845 -0.00010 0.23875 40 A15 -0.14284 0.01424 0.00001 0.24646 41 A16 0.03641 -0.06327 -0.00004 0.24712 42 A17 0.06609 0.02071 0.00000 0.25006 43 A18 0.04161 -0.00727 -0.00004 0.25601 44 A19 0.00443 -0.05718 0.00008 0.28496 45 A20 0.05773 0.00997 0.00003 0.29367 46 A21 -0.00966 0.00555 0.00004 0.30190 47 A22 -0.05064 -0.00891 0.00000 0.32184 48 A23 0.01938 -0.04821 -0.00015 0.34279 49 A24 0.03366 -0.02741 0.00000 0.35511 50 A25 0.03119 -0.05373 -0.00001 0.35546 51 A26 0.05924 0.00597 0.00000 0.35779 52 A27 -0.12862 0.03417 0.00000 0.35803 53 A28 0.03466 0.01163 0.00000 0.35813 54 A29 0.01123 -0.04136 -0.00004 0.35860 55 A30 0.04945 -0.02037 0.00000 0.36025 56 A31 0.02463 -0.07040 0.00001 0.36058 57 A32 0.05972 0.00222 0.00000 0.37111 58 A33 -0.12992 0.03814 -0.00003 0.37176 59 A34 0.03502 0.01277 0.00002 0.42154 60 A35 0.05814 0.01199 0.00005 0.58497 61 A36 -0.05059 -0.01120 -0.00018 0.61485 62 A37 -0.01018 0.00378 0.00003 1.10351 63 A38 0.01878 0.00674 -0.00001 1.11698 64 A39 0.01591 -0.01315 0.000001000.00000 65 A40 0.01939 0.01981 0.000001000.00000 66 A41 -0.00128 0.00111 0.000001000.00000 67 A42 -0.04101 -0.00524 0.000001000.00000 68 A43 -0.01113 -0.01098 0.000001000.00000 69 A44 0.02037 0.01555 0.000001000.00000 70 A45 0.01810 0.00484 0.000001000.00000 71 A46 0.01601 -0.00397 0.000001000.00000 72 A47 -0.04107 -0.00716 0.000001000.00000 73 A48 -0.01164 -0.00997 0.000001000.00000 74 A49 -0.00114 -0.00034 0.000001000.00000 75 D1 -0.21916 0.05344 0.000001000.00000 76 D2 -0.11621 0.04594 0.000001000.00000 77 D3 0.12861 -0.02232 0.000001000.00000 78 D4 0.05039 0.10827 0.000001000.00000 79 D5 0.06317 0.00566 0.000001000.00000 80 D6 0.01337 -0.01406 0.000001000.00000 81 D7 -0.06486 0.11652 0.000001000.00000 82 D8 -0.05207 0.01392 0.000001000.00000 83 D9 0.21904 -0.05901 0.000001000.00000 84 D10 0.11672 -0.04055 0.000001000.00000 85 D11 -0.12811 0.03794 0.000001000.00000 86 D12 -0.04967 -0.08773 0.000001000.00000 87 D13 -0.07837 0.01530 0.000001000.00000 88 D14 -0.01348 0.01733 0.000001000.00000 89 D15 0.06497 -0.10834 0.000001000.00000 90 D16 0.03626 -0.00531 0.000001000.00000 91 D17 -0.00034 -0.00957 0.000001000.00000 92 D18 0.14444 -0.14907 0.000001000.00000 93 D19 0.07037 -0.07627 0.000001000.00000 94 D20 -0.14359 0.12366 0.000001000.00000 95 D21 0.00119 -0.01584 0.000001000.00000 96 D22 -0.07288 0.05696 0.000001000.00000 97 D23 -0.07081 0.05171 0.000001000.00000 98 D24 0.07396 -0.08779 0.000001000.00000 99 D25 -0.00011 -0.01499 0.000001000.00000 100 D26 -0.14002 0.03086 0.000001000.00000 101 D27 -0.06486 0.01781 0.000001000.00000 102 D28 -0.01797 0.01465 0.000001000.00000 103 D29 -0.08327 0.02617 0.000001000.00000 104 D30 -0.00811 0.01312 0.000001000.00000 105 D31 0.03878 0.00996 0.000001000.00000 106 D32 -0.00195 0.02530 0.000001000.00000 107 D33 0.07320 0.01225 0.000001000.00000 108 D34 0.12010 0.00909 0.000001000.00000 109 D35 0.14471 -0.00106 0.000001000.00000 110 D36 0.06712 0.01239 0.000001000.00000 111 D37 0.01869 0.01671 0.000001000.00000 112 D38 0.08588 0.00410 0.000001000.00000 113 D39 0.00829 0.01754 0.000001000.00000 114 D40 -0.04015 0.02187 0.000001000.00000 115 D41 0.00292 0.00637 0.000001000.00000 116 D42 -0.07467 0.01981 0.000001000.00000 117 D43 -0.12311 0.02414 0.000001000.00000 118 D44 0.06783 -0.04068 0.000001000.00000 119 D45 -0.00064 0.01945 0.000001000.00000 120 D46 0.08637 -0.12551 0.000001000.00000 121 D47 0.04907 -0.01248 0.000001000.00000 122 D48 -0.01940 0.04765 0.000001000.00000 123 D49 0.06762 -0.09731 0.000001000.00000 124 D50 0.00071 0.00782 0.000001000.00000 125 D51 -0.01238 0.02870 0.000001000.00000 126 D52 0.01345 -0.02234 0.000001000.00000 127 D53 0.00036 -0.00146 0.000001000.00000 128 D54 -0.02225 0.00502 0.000001000.00000 129 D55 -0.03948 0.00763 0.000001000.00000 130 D56 -0.04729 0.01811 0.000001000.00000 131 D57 -0.03992 0.08769 0.000001000.00000 132 D58 -0.05715 0.09031 0.000001000.00000 133 D59 -0.06496 0.10079 0.000001000.00000 134 D60 0.03807 -0.05221 0.000001000.00000 135 D61 0.02084 -0.04960 0.000001000.00000 136 D62 0.01303 -0.03912 0.000001000.00000 137 D63 -0.08173 0.02367 0.000001000.00000 138 D64 -0.06272 0.00486 0.000001000.00000 139 D65 0.00060 -0.02503 0.000001000.00000 140 D66 0.01961 -0.04383 0.000001000.00000 141 D67 -0.08696 0.12302 0.000001000.00000 142 D68 -0.06794 0.10421 0.000001000.00000 143 D69 0.06185 -0.04372 0.000001000.00000 144 D70 0.03694 -0.03781 0.000001000.00000 145 D71 0.05403 -0.03794 0.000001000.00000 146 D72 0.06541 -0.12768 0.000001000.00000 147 D73 0.04050 -0.12177 0.000001000.00000 148 D74 0.05759 -0.12190 0.000001000.00000 149 D75 -0.01301 0.01405 0.000001000.00000 150 D76 -0.03792 0.01997 0.000001000.00000 151 D77 -0.02082 0.01983 0.000001000.00000 152 D78 -0.00042 0.01888 0.000001000.00000 153 D79 -0.00807 0.00628 0.000001000.00000 154 D80 0.02423 0.01691 0.000001000.00000 155 D81 0.00745 0.03869 0.000001000.00000 156 D82 -0.00021 0.02609 0.000001000.00000 157 D83 0.03209 0.03672 0.000001000.00000 158 D84 -0.02468 0.03033 0.000001000.00000 159 D85 -0.03233 0.01773 0.000001000.00000 160 D86 -0.00003 0.02836 0.000001000.00000 RFO step: Lambda0=6.744152514D-09 Lambda=-8.45603472D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02889656 RMS(Int)= 0.00035780 Iteration 2 RMS(Cart)= 0.00049347 RMS(Int)= 0.00009714 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63440 -0.00007 0.00000 -0.00197 -0.00194 2.63246 R2 2.79859 -0.00002 0.00000 -0.00049 -0.00049 2.79810 R3 2.25205 -0.00002 0.00000 -0.00009 -0.00009 2.25196 R4 2.63526 -0.00014 0.00000 -0.00350 -0.00348 2.63179 R5 2.79779 0.00003 0.00000 0.00269 0.00268 2.80046 R6 2.25202 0.00001 0.00000 -0.00005 -0.00005 2.25197 R7 2.58938 -0.00006 0.00000 -0.00483 -0.00495 2.58443 R8 2.01268 0.00000 0.00000 0.00015 0.00015 2.01284 R9 4.22044 -0.00011 0.00000 -0.00493 -0.00496 4.21548 R10 2.01280 -0.00001 0.00000 -0.00039 -0.00039 2.01240 R11 4.21148 0.00004 0.00000 0.01746 0.01743 4.22891 R12 2.59029 -0.00005 0.00000 -0.00246 -0.00239 2.58789 R13 2.63871 -0.00013 0.00000 -0.00242 -0.00234 2.63636 R14 2.02616 -0.00001 0.00000 -0.00029 -0.00029 2.02587 R15 2.02962 -0.00001 0.00000 -0.00011 -0.00011 2.02950 R16 2.86804 -0.00006 0.00000 0.00005 0.00005 2.86809 R17 2.59081 -0.00015 0.00000 -0.00772 -0.00771 2.58310 R18 2.02965 -0.00001 0.00000 -0.00040 -0.00040 2.02925 R19 2.86822 -0.00003 0.00000 -0.00161 -0.00159 2.86663 R20 2.02613 0.00000 0.00000 -0.00016 -0.00016 2.02597 R21 2.04403 0.00000 0.00000 0.00003 0.00003 2.04406 R22 2.05036 -0.00001 0.00000 0.00023 0.00023 2.05059 R23 2.94821 0.00001 0.00000 -0.00024 -0.00022 2.94799 R24 2.04406 0.00001 0.00000 -0.00010 -0.00010 2.04397 R25 2.05031 -0.00001 0.00000 0.00028 0.00028 2.05059 A1 1.85214 0.00001 0.00000 0.00064 0.00061 1.85275 A2 2.13864 0.00000 0.00000 0.00035 0.00036 2.13900 A3 2.29235 -0.00002 0.00000 -0.00093 -0.00092 2.29143 A4 1.93214 0.00002 0.00000 -0.00157 -0.00155 1.93058 A5 1.85206 0.00001 0.00000 0.00150 0.00145 1.85351 A6 2.13820 0.00001 0.00000 0.00015 0.00018 2.13838 A7 2.29287 -0.00002 0.00000 -0.00167 -0.00164 2.29124 A8 1.88825 -0.00002 0.00000 -0.00170 -0.00165 1.88659 A9 2.10328 0.00000 0.00000 -0.00696 -0.00698 2.09631 A10 1.64708 -0.00001 0.00000 0.01234 0.01249 1.65957 A11 2.21561 0.00001 0.00000 0.00587 0.00584 2.22145 A12 1.87747 0.00000 0.00000 -0.00297 -0.00332 1.87415 A13 1.55872 0.00000 0.00000 -0.00235 -0.00215 1.55657 A14 1.88782 -0.00002 0.00000 0.00068 0.00068 1.88850 A15 2.10271 0.00001 0.00000 -0.00029 -0.00030 2.10241 A16 1.64885 -0.00002 0.00000 -0.01967 -0.01947 1.62938 A17 2.21511 0.00002 0.00000 0.00316 0.00314 2.21825 A18 1.87896 -0.00001 0.00000 0.00280 0.00241 1.88137 A19 1.55914 0.00001 0.00000 0.00586 0.00597 1.56511 A20 2.07482 0.00003 0.00000 0.00259 0.00251 2.07734 A21 2.09495 -0.00001 0.00000 0.00003 0.00004 2.09499 A22 2.08568 -0.00001 0.00000 0.00012 0.00012 2.08580 A23 1.70862 -0.00001 0.00000 -0.00492 -0.00491 1.70370 A24 1.71742 -0.00002 0.00000 0.00462 0.00471 1.72213 A25 1.63797 0.00004 0.00000 -0.00099 -0.00111 1.63686 A26 2.08006 0.00002 0.00000 0.00125 0.00127 2.08133 A27 2.09702 -0.00003 0.00000 0.00323 0.00313 2.10015 A28 2.03528 0.00000 0.00000 -0.00393 -0.00383 2.03145 A29 1.70962 -0.00002 0.00000 0.00708 0.00705 1.71667 A30 1.71696 0.00002 0.00000 0.00040 0.00048 1.71744 A31 1.63946 0.00000 0.00000 0.00136 0.00129 1.64075 A32 2.07994 -0.00001 0.00000 -0.00148 -0.00147 2.07847 A33 2.09678 0.00000 0.00000 -0.00679 -0.00691 2.08987 A34 2.03483 0.00001 0.00000 0.00469 0.00476 2.03959 A35 2.07480 0.00002 0.00000 -0.00022 -0.00035 2.07445 A36 2.08576 -0.00001 0.00000 -0.00192 -0.00189 2.08387 A37 2.09501 -0.00002 0.00000 -0.00023 -0.00020 2.09482 A38 1.93138 -0.00002 0.00000 -0.00458 -0.00445 1.92693 A39 1.86470 0.00000 0.00000 0.00156 0.00167 1.86637 A40 1.96299 -0.00001 0.00000 0.00085 0.00044 1.96344 A41 1.86320 0.00000 0.00000 -0.00105 -0.00111 1.86208 A42 1.93865 0.00002 0.00000 0.00129 0.00138 1.94003 A43 1.89833 0.00001 0.00000 0.00199 0.00212 1.90045 A44 1.96305 -0.00002 0.00000 -0.00125 -0.00163 1.96142 A45 1.93114 0.00001 0.00000 0.00031 0.00044 1.93158 A46 1.86479 -0.00001 0.00000 -0.00077 -0.00066 1.86414 A47 1.93855 0.00001 0.00000 0.00003 0.00013 1.93868 A48 1.89845 0.00001 0.00000 0.00150 0.00163 1.90008 A49 1.86328 -0.00001 0.00000 0.00025 0.00020 1.86348 D1 -0.14704 0.00001 0.00000 -0.00507 -0.00498 -0.15202 D2 3.00441 0.00000 0.00000 -0.01033 -0.01022 2.99419 D3 0.08842 -0.00002 0.00000 0.00874 0.00870 0.09711 D4 2.84440 0.00001 0.00000 0.01788 0.01787 2.86227 D5 -1.83553 0.00000 0.00000 0.01304 0.01329 -1.82224 D6 -3.06424 -0.00001 0.00000 0.01465 0.01458 -3.04966 D7 -0.30826 0.00001 0.00000 0.02380 0.02375 -0.28450 D8 1.29500 0.00001 0.00000 0.01896 0.01917 1.31418 D9 0.14647 -0.00001 0.00000 -0.00008 -0.00016 0.14631 D10 -3.00452 -0.00001 0.00000 -0.00113 -0.00126 -3.00577 D11 -0.08681 0.00000 0.00000 0.00560 0.00565 -0.08116 D12 -2.84646 -0.00001 0.00000 0.01065 0.01061 -2.83585 D13 1.83495 0.00000 0.00000 0.00674 0.00648 1.84143 D14 3.06534 0.00000 0.00000 0.00677 0.00687 3.07220 D15 0.30569 -0.00001 0.00000 0.01182 0.01182 0.31752 D16 -1.29608 0.00000 0.00000 0.00791 0.00770 -1.28839 D17 -0.00096 0.00001 0.00000 -0.00877 -0.00877 -0.00972 D18 -2.72508 -0.00001 0.00000 -0.01764 -0.01768 -2.74277 D19 1.76156 -0.00002 0.00000 -0.02947 -0.02938 1.73218 D20 2.72715 0.00001 0.00000 -0.01803 -0.01799 2.70916 D21 0.00303 -0.00001 0.00000 -0.02689 -0.02690 -0.02388 D22 -1.79352 -0.00002 0.00000 -0.03872 -0.03860 -1.83211 D23 -1.76107 0.00002 0.00000 -0.02077 -0.02081 -1.78188 D24 1.79799 0.00000 0.00000 -0.02964 -0.02973 1.76826 D25 0.00145 -0.00001 0.00000 -0.04146 -0.04142 -0.03997 D26 -0.95098 -0.00001 0.00000 0.03324 0.03324 -0.91774 D27 1.16436 0.00000 0.00000 0.03445 0.03447 1.19883 D28 -3.06577 0.00001 0.00000 0.03094 0.03105 -3.03472 D29 0.98015 -0.00003 0.00000 0.03536 0.03538 1.01552 D30 3.09548 -0.00002 0.00000 0.03656 0.03661 3.13209 D31 -1.13465 -0.00001 0.00000 0.03305 0.03319 -1.10146 D32 -3.05495 -0.00001 0.00000 0.04004 0.04002 -3.01493 D33 -0.93961 0.00000 0.00000 0.04124 0.04125 -0.89836 D34 1.11344 0.00001 0.00000 0.03773 0.03783 1.15127 D35 0.94878 -0.00001 0.00000 0.03301 0.03305 0.98183 D36 -1.16657 0.00000 0.00000 0.03264 0.03263 -1.13394 D37 3.06379 -0.00001 0.00000 0.02750 0.02742 3.09121 D38 -0.98284 0.00001 0.00000 0.03899 0.03900 -0.94384 D39 -3.09819 0.00002 0.00000 0.03861 0.03858 -3.05961 D40 1.13217 0.00001 0.00000 0.03348 0.03337 1.16554 D41 3.05227 0.00000 0.00000 0.03257 0.03260 3.08487 D42 0.93692 0.00001 0.00000 0.03220 0.03218 0.96910 D43 -1.11591 0.00000 0.00000 0.02707 0.02698 -1.08893 D44 -1.13016 -0.00003 0.00000 -0.00948 -0.00935 -1.13951 D45 -2.94990 -0.00001 0.00000 -0.01228 -0.01226 -2.96217 D46 0.60025 0.00000 0.00000 -0.01290 -0.01295 0.58730 D47 1.75946 -0.00002 0.00000 0.00277 0.00288 1.76234 D48 -0.06028 0.00001 0.00000 -0.00003 -0.00004 -0.06032 D49 -2.79331 0.00001 0.00000 -0.00065 -0.00072 -2.79403 D50 0.00053 0.00001 0.00000 0.00074 0.00075 0.00129 D51 2.89201 -0.00001 0.00000 -0.00982 -0.00983 2.88218 D52 -2.89045 0.00000 0.00000 -0.01143 -0.01140 -2.90185 D53 0.00103 -0.00002 0.00000 -0.02199 -0.02198 -0.02095 D54 -0.97444 0.00000 0.00000 0.03540 0.03537 -0.93907 D55 -2.99638 0.00001 0.00000 0.03815 0.03805 -2.95832 D56 1.20514 0.00001 0.00000 0.03422 0.03411 1.23926 D57 -2.74488 0.00000 0.00000 0.04117 0.04123 -2.70365 D58 1.51637 0.00001 0.00000 0.04391 0.04391 1.56028 D59 -0.56529 0.00001 0.00000 0.03998 0.03997 -0.52532 D60 0.79515 0.00000 0.00000 0.03944 0.03946 0.83462 D61 -1.22678 0.00001 0.00000 0.04219 0.04215 -1.18463 D62 2.97474 0.00001 0.00000 0.03826 0.03821 3.01295 D63 1.13200 -0.00003 0.00000 -0.01163 -0.01175 1.12025 D64 -1.75812 0.00000 0.00000 -0.00077 -0.00085 -1.75897 D65 2.95177 -0.00002 0.00000 -0.00726 -0.00729 2.94448 D66 0.06165 0.00000 0.00000 0.00361 0.00360 0.06526 D67 -0.60072 -0.00002 0.00000 -0.01595 -0.01589 -0.61661 D68 2.79234 0.00000 0.00000 -0.00509 -0.00499 2.78735 D69 -1.20770 0.00001 0.00000 0.03403 0.03415 -1.17355 D70 0.97161 0.00002 0.00000 0.03338 0.03343 1.00505 D71 2.99358 0.00001 0.00000 0.03341 0.03352 3.02710 D72 0.56477 0.00000 0.00000 0.04187 0.04185 0.60662 D73 2.74408 0.00000 0.00000 0.04121 0.04114 2.78522 D74 -1.51714 0.00000 0.00000 0.04125 0.04123 -1.47591 D75 -2.97747 -0.00001 0.00000 0.03207 0.03210 -2.94537 D76 -0.79816 0.00000 0.00000 0.03142 0.03138 -0.76678 D77 1.22381 -0.00001 0.00000 0.03145 0.03147 1.25528 D78 0.00039 0.00001 0.00000 -0.04944 -0.04944 -0.04905 D79 -2.17485 0.00001 0.00000 -0.04894 -0.04889 -2.22374 D80 2.06256 0.00000 0.00000 -0.05018 -0.05019 2.01237 D81 2.17598 0.00000 0.00000 -0.05386 -0.05391 2.12207 D82 0.00074 -0.00001 0.00000 -0.05335 -0.05335 -0.05262 D83 -2.04503 -0.00001 0.00000 -0.05459 -0.05466 -2.09969 D84 -2.06156 0.00002 0.00000 -0.05318 -0.05317 -2.11472 D85 2.04639 0.00001 0.00000 -0.05267 -0.05261 1.99377 D86 0.00062 0.00000 0.00000 -0.05392 -0.05392 -0.05330 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.116368 0.001800 NO RMS Displacement 0.028898 0.001200 NO Predicted change in Energy=-4.260902D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.575949 1.165159 -0.227185 2 8 0 -2.112686 0.040077 0.394631 3 6 0 -1.615531 -1.124570 -0.185018 4 6 0 -0.542059 -0.698523 -1.113616 5 6 0 -0.514039 0.668688 -1.131787 6 1 0 -0.199167 -1.361014 -1.873924 7 1 0 -0.125684 1.292997 -1.902156 8 8 0 -2.033491 -2.206077 0.090264 9 8 0 -1.963621 2.269098 -0.001019 10 6 0 0.749241 -0.730140 1.334398 11 6 0 1.132130 -1.382044 0.192548 12 6 0 1.136109 1.336984 0.224064 13 6 0 0.752082 0.664867 1.350669 14 1 0 0.248540 -1.266299 2.116134 15 1 0 0.975308 -2.441706 0.115551 16 1 0 0.968314 2.395995 0.165264 17 1 0 0.236543 1.183057 2.134948 18 6 0 2.205628 -0.792007 -0.703534 19 1 0 2.088398 -1.149045 -1.717827 20 1 0 3.158000 -1.171342 -0.347746 21 6 0 2.233096 0.767008 -0.655080 22 1 0 2.182442 1.188068 -1.650090 23 1 0 3.177021 1.088183 -0.226888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393037 0.000000 3 C 2.290459 1.392681 0.000000 4 C 2.308246 2.299394 1.481942 0.000000 5 C 1.480689 2.297994 2.307689 1.367619 0.000000 6 H 3.314940 3.281914 2.216844 1.065147 2.183942 7 H 2.219265 3.285303 3.318559 2.182044 1.064917 8 O 3.416921 2.268066 1.191692 2.438527 3.473675 9 O 1.191688 2.268764 3.416431 3.473540 2.437465 10 C 3.381893 3.109184 2.838370 2.767892 3.103976 11 C 3.741404 3.548535 2.785406 2.230734 2.944357 12 C 2.754706 3.502247 3.714582 2.957859 2.237843 13 C 2.856509 3.084034 3.341557 3.099409 2.786695 14 H 3.838214 3.200872 2.964818 3.373233 3.856773 15 H 4.431236 3.971504 2.921923 2.617621 3.667228 16 H 2.853463 3.885296 4.381020 3.673256 2.619791 17 H 2.977435 3.139105 3.759995 3.834023 3.391093 18 C 4.284592 4.532788 3.870492 2.779692 3.116668 19 H 4.583120 4.850320 4.008639 2.736302 3.228045 20 H 5.280534 5.458828 4.776533 3.807959 4.181424 21 C 3.853627 4.529475 4.314041 3.171675 2.789923 22 H 4.018792 4.893557 4.681808 3.357073 2.794531 23 H 4.753593 5.428243 5.278881 4.220209 3.823447 6 7 8 9 10 6 H 0.000000 7 H 2.655178 0.000000 8 O 2.817253 4.455669 0.000000 9 O 4.449582 2.818706 4.476651 0.000000 10 C 3.404527 3.915847 3.386718 4.258918 0.000000 11 C 2.458272 3.622944 3.272713 4.790822 1.369454 12 C 3.669293 2.472826 4.755791 3.244661 2.378131 13 C 3.925184 3.427228 4.194086 3.431568 1.395104 14 H 4.016214 4.778775 3.192961 4.677074 1.072045 15 H 2.550548 4.385354 3.018118 5.553608 2.113327 16 H 4.431300 2.586052 5.495046 2.939388 3.344785 17 H 4.767934 4.054812 4.562896 3.253085 2.136366 18 C 2.734340 3.349470 4.538705 5.219820 2.505605 19 H 2.302662 3.301470 4.623471 5.572251 3.359300 20 H 3.692663 4.389959 5.311696 6.179632 2.970924 21 C 3.453978 2.719505 5.253431 4.505164 2.898500 22 H 3.495709 2.324219 5.685345 4.591067 3.826324 23 H 4.484411 3.708953 6.172696 5.279373 3.411456 11 12 13 14 15 11 C 0.000000 12 C 2.719213 0.000000 13 C 2.382336 1.366915 0.000000 14 H 2.119980 3.338381 2.137497 0.000000 15 H 1.073967 3.783666 3.350543 2.431482 0.000000 16 H 3.781687 1.073833 2.109206 4.211457 4.837962 17 H 3.339870 2.117638 1.072098 2.449457 4.214575 18 C 1.517730 2.556739 2.907753 3.464921 2.214970 19 H 2.149016 3.295168 3.806794 4.254184 2.504240 20 H 2.107240 3.272111 3.470550 3.813750 2.567609 21 C 2.559106 1.516953 2.495368 3.968933 3.531536 22 H 3.332258 2.151614 3.365149 4.893704 4.213066 23 H 3.234119 2.104895 2.923733 4.428244 4.174317 16 17 18 19 20 16 H 0.000000 17 H 2.426183 0.000000 18 C 3.528330 3.979341 0.000000 19 H 4.167485 4.869490 1.081669 0.000000 20 H 4.217084 4.499097 1.085124 1.738294 0.000000 21 C 2.219512 3.455948 1.560010 2.195821 2.169586 22 H 2.495737 4.255944 2.194813 2.339985 2.866117 23 H 2.596641 3.772756 2.169311 2.900549 2.262835 21 22 23 21 C 0.000000 22 H 1.081620 0.000000 23 H 1.085125 1.739157 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449753 -1.151774 -0.222254 2 8 0 1.998948 -0.010351 0.357477 3 6 0 1.461463 1.138650 -0.217386 4 6 0 0.353410 0.684606 -1.090436 5 6 0 0.342349 -0.682962 -1.086147 6 1 0 -0.031490 1.330544 -1.844858 7 1 0 -0.071720 -1.324280 -1.828647 8 8 0 1.877177 2.229485 0.022174 9 8 0 1.861379 -2.247099 0.003465 10 6 0 -0.828148 0.739688 1.411986 11 6 0 -1.269818 1.368423 0.278397 12 6 0 -1.237120 -1.349592 0.352194 13 6 0 -0.812167 -0.654807 1.449985 14 1 0 -0.300206 1.294436 2.162194 15 1 0 -1.130331 2.428556 0.178064 16 1 0 -1.058380 -2.407273 0.302383 17 1 0 -0.255613 -1.153970 2.218411 18 6 0 -2.374324 0.750944 -0.559630 19 1 0 -2.306918 1.093058 -1.583555 20 1 0 -3.314789 1.124231 -0.167614 21 6 0 -2.379386 -0.807311 -0.485843 22 1 0 -2.367534 -1.243644 -1.475477 23 1 0 -3.299109 -1.133125 -0.011024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2377610 0.8951811 0.6730822 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9629110231 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006510 0.000452 0.000323 Ang= 0.75 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610257114 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0019 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 0.000158029 0.000910412 -0.000852395 2 8 -0.000304935 -0.000170501 0.000224917 3 6 0.000225417 -0.001112997 0.000304176 4 6 -0.000939613 -0.001688914 -0.000026572 5 6 -0.000781753 0.001744754 0.000076584 6 1 0.000833585 0.000338418 0.000047741 7 1 0.000070372 -0.000064164 -0.000106939 8 8 -0.000042214 -0.000011839 -0.000223691 9 8 0.000120579 0.000339146 0.000424004 10 6 0.001426591 -0.001871191 0.001593589 11 6 0.000555219 -0.000312592 0.000044448 12 6 0.002510212 0.001984975 -0.000966837 13 6 -0.003162813 0.000206956 0.001430345 14 1 -0.000415022 -0.000118635 -0.000177189 15 1 -0.000432119 -0.000006428 0.000021549 16 1 0.000138395 0.000133544 -0.000492866 17 1 0.000122275 -0.000017516 0.000325367 18 6 -0.000015988 -0.000330302 -0.000485424 19 1 0.000336269 0.000170703 -0.000227645 20 1 -0.000074998 0.000263379 0.000089286 21 6 -0.000230565 -0.000078950 -0.000911939 22 1 0.000038343 -0.000223908 -0.000144421 23 1 -0.000135264 -0.000084349 0.000033913 ------------------------------------------------------------------- Cartesian Forces: Max 0.003162813 RMS 0.000815573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003052177 RMS 0.000400214 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 14 15 16 17 19 20 25 26 27 28 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 --- -0.05413 0.00069 0.00367 0.01035 0.01756 Eigenvalues --- 0.01819 0.01933 0.02114 0.02258 0.02500 Eigenvalues --- 0.02637 0.02924 0.03364 0.03450 0.04509 Eigenvalues --- 0.04847 0.05038 0.05223 0.05447 0.06445 Eigenvalues --- 0.07035 0.07233 0.07440 0.07827 0.08305 Eigenvalues --- 0.08487 0.08964 0.09374 0.10614 0.11066 Eigenvalues --- 0.11228 0.12739 0.12863 0.14161 0.15415 Eigenvalues --- 0.15861 0.20029 0.20221 0.23925 0.24631 Eigenvalues --- 0.24723 0.25007 0.25598 0.28550 0.29361 Eigenvalues --- 0.30188 0.32182 0.34414 0.35511 0.35554 Eigenvalues --- 0.35779 0.35804 0.35814 0.35866 0.36025 Eigenvalues --- 0.36060 0.37111 0.37183 0.42332 0.58484 Eigenvalues --- 0.61476 1.10351 1.117001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R13 R7 D18 1 0.54783 0.53110 0.20677 -0.16684 -0.14584 D67 R12 D72 D20 R17 1 0.13682 -0.13620 -0.13007 0.12535 -0.12379 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06994 0.00086 0.00035 -0.05413 2 R2 -0.00104 0.00802 0.00018 0.00069 3 R3 -0.00017 -0.00838 -0.00031 0.00367 4 R4 0.07074 -0.00276 0.00014 0.01035 5 R5 0.00019 0.01139 -0.00027 0.01756 6 R6 -0.00017 -0.00891 0.00035 0.01819 7 R7 0.00073 -0.16684 -0.00013 0.01933 8 R8 0.00125 -0.00106 0.00008 0.02114 9 R9 -0.42097 0.53110 -0.00010 0.02258 10 R10 0.00126 -0.00163 -0.00093 0.02500 11 R11 -0.40448 0.54783 0.00052 0.02637 12 R12 0.00998 -0.13620 0.00050 0.02924 13 R13 -0.25295 0.20677 -0.00028 0.03364 14 R14 -0.00008 0.00166 -0.00010 0.03450 15 R15 0.00043 -0.00026 -0.00017 0.04509 16 R16 -0.01775 -0.00272 -0.00006 0.04847 17 R17 0.01039 -0.12379 -0.00009 0.05038 18 R18 0.00044 -0.00035 -0.00011 0.05223 19 R19 -0.01929 -0.00009 0.00010 0.05447 20 R20 -0.00008 0.00227 -0.00050 0.06445 21 R21 0.00018 0.00173 -0.00046 0.07035 22 R22 -0.00027 -0.00053 -0.00025 0.07233 23 R23 -0.07211 0.01953 -0.00010 0.07440 24 R24 0.00018 0.00096 0.00010 0.07827 25 R25 -0.00026 -0.00072 0.00005 0.08305 26 A1 -0.07580 0.00646 -0.00056 0.08487 27 A2 0.06498 -0.01480 -0.00036 0.08964 28 A3 0.01031 0.00835 -0.00018 0.09374 29 A4 0.04428 -0.04143 0.00035 0.10614 30 A5 -0.07422 0.00659 0.00016 0.11066 31 A6 0.06393 -0.01198 0.00022 0.11228 32 A7 0.00912 0.00563 0.00036 0.12739 33 A8 0.03273 0.01779 -0.00020 0.12863 34 A9 -0.13981 0.01558 -0.00063 0.14161 35 A10 0.04362 -0.05659 -0.00005 0.15415 36 A11 0.06482 0.01724 0.00006 0.15861 37 A12 0.02496 -0.00120 -0.00042 0.20029 38 A13 0.01438 -0.06129 -0.00043 0.20221 39 A14 0.03553 0.01869 0.00116 0.23925 40 A15 -0.14239 0.01419 -0.00002 0.24631 41 A16 0.03627 -0.06248 0.00016 0.24723 42 A17 0.06530 0.01884 0.00021 0.25007 43 A18 0.04154 -0.00892 0.00044 0.25598 44 A19 0.00412 -0.05509 -0.00166 0.28550 45 A20 0.05772 0.00791 0.00008 0.29361 46 A21 -0.00953 0.00507 -0.00010 0.30188 47 A22 -0.05069 -0.00733 0.00105 0.32182 48 A23 0.01973 -0.04777 0.00281 0.34414 49 A24 0.03330 -0.02501 -0.00004 0.35511 50 A25 0.03169 -0.05835 0.00056 0.35554 51 A26 0.05951 0.00267 -0.00002 0.35779 52 A27 -0.12887 0.03833 -0.00008 0.35804 53 A28 0.03440 0.01137 -0.00026 0.35814 54 A29 0.01084 -0.04773 0.00063 0.35866 55 A30 0.04942 -0.02015 -0.00004 0.36025 56 A31 0.02459 -0.07091 -0.00024 0.36060 57 A32 0.05903 0.00586 0.00008 0.37111 58 A33 -0.12964 0.04145 0.00061 0.37183 59 A34 0.03479 0.00979 0.00099 0.42332 60 A35 0.05795 0.00985 -0.00020 0.58484 61 A36 -0.05037 -0.00954 0.00237 0.61476 62 A37 -0.01026 0.00795 -0.00027 1.10351 63 A38 0.01933 0.01142 0.00037 1.11700 64 A39 0.01469 -0.01239 0.000001000.00000 65 A40 0.02047 0.01995 0.000001000.00000 66 A41 -0.00093 0.00131 0.000001000.00000 67 A42 -0.04175 -0.00894 0.000001000.00000 68 A43 -0.01118 -0.01293 0.000001000.00000 69 A44 0.01912 0.01911 0.000001000.00000 70 A45 0.01767 0.00804 0.000001000.00000 71 A46 0.01718 -0.00645 0.000001000.00000 72 A47 -0.04009 -0.01010 0.000001000.00000 73 A48 -0.01183 -0.01257 0.000001000.00000 74 A49 -0.00130 0.00073 0.000001000.00000 75 D1 -0.21833 0.04831 0.000001000.00000 76 D2 -0.11570 0.04590 0.000001000.00000 77 D3 0.12761 -0.02092 0.000001000.00000 78 D4 0.04781 0.10824 0.000001000.00000 79 D5 0.06330 0.00840 0.000001000.00000 80 D6 0.01264 -0.01830 0.000001000.00000 81 D7 -0.06716 0.11087 0.000001000.00000 82 D8 -0.05166 0.01103 0.000001000.00000 83 D9 0.21900 -0.05215 0.000001000.00000 84 D10 0.11610 -0.03121 0.000001000.00000 85 D11 -0.12876 0.03239 0.000001000.00000 86 D12 -0.05148 -0.08909 0.000001000.00000 87 D13 -0.07833 0.01338 0.000001000.00000 88 D14 -0.01370 0.00904 0.000001000.00000 89 D15 0.06358 -0.11244 0.000001000.00000 90 D16 0.03673 -0.00997 0.000001000.00000 91 D17 0.00009 -0.00693 0.000001000.00000 92 D18 0.14511 -0.14584 0.000001000.00000 93 D19 0.07048 -0.07323 0.000001000.00000 94 D20 -0.14389 0.12535 0.000001000.00000 95 D21 0.00113 -0.01356 0.000001000.00000 96 D22 -0.07350 0.05905 0.000001000.00000 97 D23 -0.07134 0.05009 0.000001000.00000 98 D24 0.07368 -0.08881 0.000001000.00000 99 D25 -0.00096 -0.01621 0.000001000.00000 100 D26 -0.14183 0.03621 0.000001000.00000 101 D27 -0.06642 0.02036 0.000001000.00000 102 D28 -0.01958 0.01611 0.000001000.00000 103 D29 -0.08542 0.03412 0.000001000.00000 104 D30 -0.01001 0.01827 0.000001000.00000 105 D31 0.03683 0.01403 0.000001000.00000 106 D32 -0.00428 0.02835 0.000001000.00000 107 D33 0.07113 0.01250 0.000001000.00000 108 D34 0.11797 0.00826 0.000001000.00000 109 D35 0.14259 0.00035 0.000001000.00000 110 D36 0.06521 0.01199 0.000001000.00000 111 D37 0.01681 0.01964 0.000001000.00000 112 D38 0.08398 0.00479 0.000001000.00000 113 D39 0.00660 0.01644 0.000001000.00000 114 D40 -0.04180 0.02408 0.000001000.00000 115 D41 0.00118 0.00926 0.000001000.00000 116 D42 -0.07620 0.02090 0.000001000.00000 117 D43 -0.12460 0.02855 0.000001000.00000 118 D44 0.06739 -0.03390 0.000001000.00000 119 D45 -0.00080 0.02414 0.000001000.00000 120 D46 0.08760 -0.12338 0.000001000.00000 121 D47 0.04869 -0.00833 0.000001000.00000 122 D48 -0.01950 0.04971 0.000001000.00000 123 D49 0.06890 -0.09780 0.000001000.00000 124 D50 0.00133 -0.00483 0.000001000.00000 125 D51 -0.01159 0.03153 0.000001000.00000 126 D52 0.01429 -0.03198 0.000001000.00000 127 D53 0.00137 0.00438 0.000001000.00000 128 D54 -0.02365 0.01036 0.000001000.00000 129 D55 -0.04076 0.00984 0.000001000.00000 130 D56 -0.04849 0.02212 0.000001000.00000 131 D57 -0.04261 0.09494 0.000001000.00000 132 D58 -0.05972 0.09443 0.000001000.00000 133 D59 -0.06745 0.10671 0.000001000.00000 134 D60 0.03627 -0.04632 0.000001000.00000 135 D61 0.01917 -0.04683 0.000001000.00000 136 D62 0.01143 -0.03455 0.000001000.00000 137 D63 -0.08227 0.03465 0.000001000.00000 138 D64 -0.06324 0.00072 0.000001000.00000 139 D65 0.00024 -0.01668 0.000001000.00000 140 D66 0.01927 -0.05060 0.000001000.00000 141 D67 -0.08605 0.13682 0.000001000.00000 142 D68 -0.06701 0.10289 0.000001000.00000 143 D69 0.06049 -0.03986 0.000001000.00000 144 D70 0.03558 -0.03274 0.000001000.00000 145 D71 0.05292 -0.03135 0.000001000.00000 146 D72 0.06285 -0.13007 0.000001000.00000 147 D73 0.03794 -0.12295 0.000001000.00000 148 D74 0.05528 -0.12156 0.000001000.00000 149 D75 -0.01471 0.01895 0.000001000.00000 150 D76 -0.03962 0.02607 0.000001000.00000 151 D77 -0.02228 0.02745 0.000001000.00000 152 D78 0.00001 0.01145 0.000001000.00000 153 D79 -0.00694 -0.00577 0.000001000.00000 154 D80 0.02524 0.00690 0.000001000.00000 155 D81 0.00888 0.03466 0.000001000.00000 156 D82 0.00193 0.01743 0.000001000.00000 157 D83 0.03412 0.03011 0.000001000.00000 158 D84 -0.02348 0.02312 0.000001000.00000 159 D85 -0.03043 0.00590 0.000001000.00000 160 D86 0.00176 0.01857 0.000001000.00000 RFO step: Lambda0=2.219508111D-06 Lambda=-2.11188688D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02275818 RMS(Int)= 0.00021403 Iteration 2 RMS(Cart)= 0.00029659 RMS(Int)= 0.00005960 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63246 0.00114 0.00000 0.00171 0.00172 2.63418 R2 2.79810 -0.00013 0.00000 0.00045 0.00045 2.79855 R3 2.25196 0.00036 0.00000 0.00011 0.00011 2.25208 R4 2.63179 0.00086 0.00000 0.00270 0.00271 2.63450 R5 2.80046 0.00001 0.00000 -0.00199 -0.00200 2.79847 R6 2.25197 -0.00003 0.00000 0.00003 0.00003 2.25200 R7 2.58443 0.00174 0.00000 0.00484 0.00476 2.58918 R8 2.01284 0.00002 0.00000 -0.00012 -0.00012 2.01272 R9 4.21548 0.00034 0.00000 0.00376 0.00374 4.21921 R10 2.01240 0.00007 0.00000 0.00038 0.00038 2.01278 R11 4.22891 0.00030 0.00000 -0.01242 -0.01244 4.21647 R12 2.58789 0.00078 0.00000 0.00261 0.00266 2.59055 R13 2.63636 0.00172 0.00000 0.00251 0.00257 2.63893 R14 2.02587 0.00012 0.00000 0.00031 0.00031 2.02618 R15 2.02950 0.00007 0.00000 0.00013 0.00013 2.02964 R16 2.86809 0.00078 0.00000 0.00037 0.00036 2.86846 R17 2.58310 0.00305 0.00000 0.00818 0.00819 2.59128 R18 2.02925 0.00014 0.00000 0.00038 0.00038 2.02963 R19 2.86663 0.00047 0.00000 0.00168 0.00169 2.86831 R20 2.02597 0.00017 0.00000 0.00019 0.00019 2.02617 R21 2.04406 0.00012 0.00000 0.00009 0.00009 2.04415 R22 2.05059 -0.00013 0.00000 -0.00031 -0.00031 2.05028 R23 2.94799 0.00020 0.00000 -0.00001 0.00000 2.94799 R24 2.04397 0.00004 0.00000 0.00016 0.00016 2.04413 R25 2.05059 -0.00013 0.00000 -0.00033 -0.00033 2.05026 A1 1.85275 -0.00042 0.00000 -0.00059 -0.00062 1.85213 A2 2.13900 0.00013 0.00000 -0.00031 -0.00030 2.13869 A3 2.29143 0.00029 0.00000 0.00088 0.00088 2.29231 A4 1.93058 0.00056 0.00000 0.00163 0.00164 1.93222 A5 1.85351 -0.00042 0.00000 -0.00139 -0.00143 1.85208 A6 2.13838 0.00035 0.00000 0.00010 0.00012 2.13849 A7 2.29124 0.00008 0.00000 0.00132 0.00134 2.29257 A8 1.88659 0.00016 0.00000 0.00133 0.00136 1.88795 A9 2.09631 0.00025 0.00000 0.00545 0.00544 2.10174 A10 1.65957 -0.00006 0.00000 -0.00966 -0.00957 1.65000 A11 2.22145 -0.00037 0.00000 -0.00474 -0.00475 2.21670 A12 1.87415 0.00021 0.00000 0.00318 0.00296 1.87711 A13 1.55657 -0.00019 0.00000 0.00136 0.00148 1.55805 A14 1.88850 0.00014 0.00000 -0.00064 -0.00064 1.88786 A15 2.10241 0.00008 0.00000 -0.00019 -0.00021 2.10220 A16 1.62938 0.00015 0.00000 0.01492 0.01506 1.64444 A17 2.21825 -0.00017 0.00000 -0.00197 -0.00197 2.21628 A18 1.88137 -0.00017 0.00000 -0.00188 -0.00213 1.87924 A19 1.56511 -0.00006 0.00000 -0.00428 -0.00420 1.56091 A20 2.07734 -0.00025 0.00000 -0.00223 -0.00228 2.07506 A21 2.09499 -0.00005 0.00000 -0.00019 -0.00020 2.09479 A22 2.08580 0.00022 0.00000 -0.00043 -0.00045 2.08535 A23 1.70370 0.00023 0.00000 0.00498 0.00497 1.70868 A24 1.72213 0.00000 0.00000 -0.00362 -0.00355 1.71858 A25 1.63686 -0.00038 0.00000 0.00011 0.00004 1.63690 A26 2.08133 -0.00037 0.00000 -0.00156 -0.00155 2.07978 A27 2.10015 0.00036 0.00000 -0.00197 -0.00202 2.09813 A28 2.03145 0.00007 0.00000 0.00289 0.00294 2.03440 A29 1.71667 -0.00017 0.00000 -0.00689 -0.00692 1.70975 A30 1.71744 -0.00007 0.00000 -0.00063 -0.00058 1.71686 A31 1.64075 -0.00015 0.00000 -0.00045 -0.00047 1.64028 A32 2.07847 0.00018 0.00000 0.00180 0.00181 2.08029 A33 2.08987 0.00003 0.00000 0.00561 0.00554 2.09541 A34 2.03959 -0.00006 0.00000 -0.00411 -0.00408 2.03551 A35 2.07445 -0.00040 0.00000 0.00023 0.00014 2.07459 A36 2.08387 0.00014 0.00000 0.00156 0.00157 2.08544 A37 2.09482 0.00036 0.00000 0.00104 0.00105 2.09587 A38 1.92693 0.00026 0.00000 0.00420 0.00427 1.93120 A39 1.86637 -0.00015 0.00000 -0.00128 -0.00122 1.86515 A40 1.96344 0.00032 0.00000 -0.00019 -0.00042 1.96302 A41 1.86208 0.00006 0.00000 0.00077 0.00073 1.86282 A42 1.94003 -0.00038 0.00000 -0.00139 -0.00134 1.93869 A43 1.90045 -0.00012 0.00000 -0.00216 -0.00208 1.89837 A44 1.96142 0.00021 0.00000 0.00203 0.00182 1.96324 A45 1.93158 0.00008 0.00000 0.00059 0.00066 1.93224 A46 1.86414 -0.00009 0.00000 -0.00063 -0.00056 1.86357 A47 1.93868 -0.00016 0.00000 -0.00004 0.00001 1.93869 A48 1.90008 -0.00014 0.00000 -0.00207 -0.00200 1.89808 A49 1.86348 0.00008 0.00000 -0.00009 -0.00012 1.86336 D1 -0.15202 0.00003 0.00000 0.00390 0.00396 -0.14806 D2 2.99419 0.00016 0.00000 0.00882 0.00889 3.00308 D3 0.09711 -0.00011 0.00000 -0.00798 -0.00800 0.08911 D4 2.86227 -0.00003 0.00000 -0.01522 -0.01521 2.84705 D5 -1.82224 -0.00001 0.00000 -0.01140 -0.01123 -1.83347 D6 -3.04966 -0.00025 0.00000 -0.01350 -0.01355 -3.06320 D7 -0.28450 -0.00018 0.00000 -0.02073 -0.02076 -0.30526 D8 1.31418 -0.00015 0.00000 -0.01692 -0.01677 1.29740 D9 0.14631 0.00000 0.00000 0.00113 0.00107 0.14739 D10 -3.00577 0.00012 0.00000 0.00359 0.00351 -3.00226 D11 -0.08116 -0.00003 0.00000 -0.00612 -0.00609 -0.08725 D12 -2.83585 -0.00001 0.00000 -0.00956 -0.00958 -2.84543 D13 1.84143 0.00021 0.00000 -0.00609 -0.00626 1.83517 D14 3.07220 -0.00016 0.00000 -0.00887 -0.00881 3.06339 D15 0.31752 -0.00014 0.00000 -0.01231 -0.01231 0.30521 D16 -1.28839 0.00008 0.00000 -0.00885 -0.00899 -1.29738 D17 -0.00972 0.00007 0.00000 0.00859 0.00860 -0.00113 D18 -2.74277 -0.00009 0.00000 0.01592 0.01589 -2.72687 D19 1.73218 0.00022 0.00000 0.02433 0.02439 1.75657 D20 2.70916 0.00024 0.00000 0.01543 0.01546 2.72463 D21 -0.02388 0.00009 0.00000 0.02276 0.02276 -0.00112 D22 -1.83211 0.00040 0.00000 0.03117 0.03125 -1.80086 D23 -1.78188 -0.00001 0.00000 0.01764 0.01762 -1.76426 D24 1.76826 -0.00016 0.00000 0.02497 0.02492 1.79318 D25 -0.03997 0.00015 0.00000 0.03338 0.03341 -0.00656 D26 -0.91774 0.00028 0.00000 -0.02697 -0.02697 -0.94471 D27 1.19883 -0.00005 0.00000 -0.02821 -0.02819 1.17064 D28 -3.03472 -0.00005 0.00000 -0.02578 -0.02572 -3.06043 D29 1.01552 0.00047 0.00000 -0.02843 -0.02843 0.98709 D30 3.13209 0.00014 0.00000 -0.02966 -0.02964 3.10245 D31 -1.10146 0.00014 0.00000 -0.02723 -0.02717 -1.12863 D32 -3.01493 0.00005 0.00000 -0.03223 -0.03225 -3.04718 D33 -0.89836 -0.00028 0.00000 -0.03347 -0.03346 -0.93183 D34 1.15127 -0.00028 0.00000 -0.03104 -0.03099 1.12029 D35 0.98183 -0.00005 0.00000 -0.02757 -0.02753 0.95430 D36 -1.13394 -0.00018 0.00000 -0.02748 -0.02748 -1.16142 D37 3.09121 -0.00008 0.00000 -0.02308 -0.02312 3.06810 D38 -0.94384 -0.00023 0.00000 -0.03198 -0.03195 -0.97579 D39 -3.05961 -0.00035 0.00000 -0.03189 -0.03190 -3.09151 D40 1.16554 -0.00025 0.00000 -0.02749 -0.02753 1.13801 D41 3.08487 0.00002 0.00000 -0.02762 -0.02759 3.05728 D42 0.96910 -0.00010 0.00000 -0.02753 -0.02754 0.94156 D43 -1.08893 0.00000 0.00000 -0.02313 -0.02318 -1.11211 D44 -1.13951 0.00024 0.00000 0.00985 0.00994 -1.12957 D45 -2.96217 0.00021 0.00000 0.01152 0.01153 -2.95064 D46 0.58730 0.00002 0.00000 0.01259 0.01257 0.59987 D47 1.76234 -0.00007 0.00000 -0.00359 -0.00352 1.75882 D48 -0.06032 -0.00010 0.00000 -0.00193 -0.00193 -0.06225 D49 -2.79403 -0.00029 0.00000 -0.00085 -0.00089 -2.79493 D50 0.00129 -0.00043 0.00000 -0.00502 -0.00501 -0.00372 D51 2.88218 0.00006 0.00000 0.00716 0.00715 2.88933 D52 -2.90185 -0.00008 0.00000 0.00832 0.00834 -2.89350 D53 -0.02095 0.00041 0.00000 0.02050 0.02050 -0.00045 D54 -0.93907 0.00006 0.00000 -0.02603 -0.02606 -0.96513 D55 -2.95832 -0.00006 0.00000 -0.02840 -0.02846 -2.98678 D56 1.23926 -0.00001 0.00000 -0.02479 -0.02486 1.21439 D57 -2.70365 -0.00005 0.00000 -0.03158 -0.03154 -2.73519 D58 1.56028 -0.00017 0.00000 -0.03394 -0.03394 1.52634 D59 -0.52532 -0.00011 0.00000 -0.03034 -0.03035 -0.55567 D60 0.83462 -0.00013 0.00000 -0.02957 -0.02956 0.80506 D61 -1.18463 -0.00024 0.00000 -0.03193 -0.03195 -1.21659 D62 3.01295 -0.00019 0.00000 -0.02833 -0.02836 2.98459 D63 1.12025 0.00043 0.00000 0.01235 0.01228 1.13253 D64 -1.75897 -0.00003 0.00000 0.00002 -0.00003 -1.75901 D65 2.94448 0.00029 0.00000 0.00791 0.00789 2.95236 D66 0.06526 -0.00016 0.00000 -0.00442 -0.00443 0.06083 D67 -0.61661 0.00070 0.00000 0.01567 0.01570 -0.60091 D68 2.78735 0.00024 0.00000 0.00333 0.00339 2.79074 D69 -1.17355 -0.00009 0.00000 -0.02510 -0.02502 -1.19857 D70 1.00505 -0.00007 0.00000 -0.02318 -0.02314 0.98190 D71 3.02710 0.00002 0.00000 -0.02333 -0.02326 3.00384 D72 0.60662 -0.00037 0.00000 -0.03233 -0.03234 0.57428 D73 2.78522 -0.00036 0.00000 -0.03041 -0.03046 2.75476 D74 -1.47591 -0.00026 0.00000 -0.03056 -0.03058 -1.50649 D75 -2.94537 0.00008 0.00000 -0.02343 -0.02341 -2.96878 D76 -0.76678 0.00010 0.00000 -0.02151 -0.02153 -0.78830 D77 1.25528 0.00019 0.00000 -0.02166 -0.02165 1.23363 D78 -0.04905 -0.00007 0.00000 0.03636 0.03636 -0.01269 D79 -2.22374 -0.00022 0.00000 0.03408 0.03411 -2.18963 D80 2.01237 -0.00014 0.00000 0.03547 0.03547 2.04784 D81 2.12207 0.00023 0.00000 0.04068 0.04065 2.16272 D82 -0.05262 0.00008 0.00000 0.03840 0.03840 -0.01422 D83 -2.09969 0.00016 0.00000 0.03979 0.03976 -2.05994 D84 -2.11472 0.00000 0.00000 0.03949 0.03950 -2.07523 D85 1.99377 -0.00015 0.00000 0.03721 0.03725 2.03102 D86 -0.05330 -0.00007 0.00000 0.03860 0.03860 -0.01470 Item Value Threshold Converged? Maximum Force 0.003052 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.096186 0.001800 NO RMS Displacement 0.022755 0.001200 NO Predicted change in Energy=-1.098522D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583781 1.157633 -0.204087 2 8 0 -2.115966 0.015940 0.392909 3 6 0 -1.609853 -1.135904 -0.207643 4 6 0 -0.535263 -0.684889 -1.121353 5 6 0 -0.519036 0.685150 -1.118541 6 1 0 -0.174992 -1.328722 -1.889524 7 1 0 -0.142595 1.323071 -1.883934 8 8 0 -2.025342 -2.224455 0.042538 9 8 0 -1.973664 2.254791 0.049880 10 6 0 0.745117 -0.721680 1.341347 11 6 0 1.124154 -1.380562 0.200530 12 6 0 1.145458 1.340095 0.215259 13 6 0 0.753771 0.674738 1.348487 14 1 0 0.232904 -1.250190 2.121056 15 1 0 0.953150 -2.438253 0.125679 16 1 0 0.989681 2.400786 0.150317 17 1 0 0.247779 1.201642 2.133318 18 6 0 2.209977 -0.803853 -0.689685 19 1 0 2.116111 -1.181209 -1.699094 20 1 0 3.157466 -1.168303 -0.306824 21 6 0 2.228576 0.755959 -0.673278 22 1 0 2.158289 1.156423 -1.675661 23 1 0 3.178683 1.089207 -0.269095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393946 0.000000 3 C 2.293687 1.394115 0.000000 4 C 2.309903 2.298428 1.480886 0.000000 5 C 1.480928 2.298371 2.309946 1.370138 0.000000 6 H 3.317732 3.284052 2.219173 1.065084 2.183680 7 H 2.219521 3.284326 3.318035 2.183489 1.065119 8 O 3.419696 2.269437 1.191708 2.438287 3.476041 9 O 1.191748 2.269443 3.419866 3.475989 2.438221 10 C 3.368078 3.103130 2.849006 2.775900 3.102951 11 C 3.733505 3.533498 2.775114 2.232712 2.950794 12 C 2.767289 3.524462 3.728425 2.951595 2.231259 13 C 2.847423 3.095567 3.359566 3.100049 2.776035 14 H 3.808444 3.179115 2.971810 3.379773 3.847849 15 H 4.413066 3.938775 2.894167 2.616247 3.670294 16 H 2.879885 3.923185 4.403848 3.669330 2.613357 17 H 2.969850 3.165786 3.794076 3.842530 3.380733 18 C 4.298352 4.534077 3.864417 2.781516 3.138241 19 H 4.625411 4.870331 4.013638 2.758606 3.280905 20 H 5.282041 5.449876 4.768461 3.812269 4.196527 21 C 3.862065 4.534250 4.304590 3.148908 2.784357 22 H 4.021022 4.883537 4.648519 3.309518 2.774986 23 H 4.763399 5.442744 5.280622 4.203232 3.815488 6 7 8 9 10 6 H 0.000000 7 H 2.651997 0.000000 8 O 2.821170 4.454321 0.000000 9 O 4.453995 2.821445 4.479550 0.000000 10 C 3.413741 3.920648 3.408912 4.233088 0.000000 11 C 2.461462 3.641329 3.264421 4.778594 1.370860 12 C 3.646407 2.462922 4.773869 3.254680 2.383121 13 C 3.919332 3.416483 4.223067 3.409083 1.396463 14 H 4.032034 4.775209 3.220109 4.630724 1.072209 15 H 2.562188 4.403040 2.987312 5.531423 2.113705 16 H 4.407566 2.565481 5.522213 2.968638 3.350844 17 H 4.771240 4.038001 4.612654 3.222521 2.138628 18 C 2.720878 3.388899 4.526830 5.234989 2.505526 19 H 2.303731 3.377476 4.612297 5.620611 3.366760 20 H 3.692689 4.425453 5.300850 6.178455 2.955566 21 C 3.406213 2.722087 5.243193 4.519765 2.905646 22 H 3.415535 2.316294 5.646708 4.610524 3.824483 23 H 4.440642 3.700445 6.177325 5.292165 3.434397 11 12 13 14 15 11 C 0.000000 12 C 2.720780 0.000000 13 C 2.383116 1.371249 0.000000 14 H 2.121260 3.342813 2.138578 0.000000 15 H 1.074037 3.784299 3.350481 2.431414 0.000000 16 H 3.784071 1.074034 2.114357 4.217363 4.839239 17 H 3.342376 2.122250 1.072201 2.451908 4.216277 18 C 1.517922 2.559030 2.908764 3.465300 2.217137 19 H 2.152276 3.311176 3.819458 4.259668 2.502486 20 H 2.106376 3.257730 3.451753 3.801891 2.580473 21 C 2.558907 1.517846 2.503832 3.976889 3.531010 22 H 3.320515 2.152938 3.369000 4.890190 4.197485 23 H 3.246751 2.105124 2.944240 4.456817 4.189489 16 17 18 19 20 16 H 0.000000 17 H 2.433240 0.000000 18 C 3.530501 3.980148 0.000000 19 H 4.185672 4.884263 1.081718 0.000000 20 H 4.200793 4.476294 1.084962 1.738678 0.000000 21 C 2.217797 3.463982 1.560009 2.194895 2.167927 22 H 2.499656 4.261504 2.194881 2.338130 2.876877 23 H 2.586093 3.791362 2.167709 2.885956 2.257925 21 22 23 21 C 0.000000 22 H 1.081705 0.000000 23 H 1.084952 1.739009 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454217 -1.148254 -0.222028 2 8 0 2.001708 -0.002669 0.353276 3 6 0 1.457664 1.145430 -0.220696 4 6 0 0.347248 0.685818 -1.086003 5 6 0 0.344568 -0.684317 -1.086082 6 1 0 -0.053734 1.327744 -1.835368 7 1 0 -0.059902 -1.324246 -1.835331 8 8 0 1.873393 2.237486 0.013294 9 8 0 1.865919 -2.242057 0.011122 10 6 0 -0.820550 0.704527 1.432234 11 6 0 -1.257307 1.362134 0.311495 12 6 0 -1.251307 -1.358626 0.319978 13 6 0 -0.815212 -0.691920 1.436065 14 1 0 -0.278735 1.236362 2.189346 15 1 0 -1.100224 2.421627 0.231776 16 1 0 -1.088263 -2.417579 0.245245 17 1 0 -0.269055 -1.215518 2.195784 18 6 0 -2.376650 0.776672 -0.530165 19 1 0 -2.332305 1.157156 -1.541787 20 1 0 -3.309342 1.130889 -0.103833 21 6 0 -2.379228 -0.783280 -0.517057 22 1 0 -2.350509 -1.180824 -1.522651 23 1 0 -3.306744 -1.126798 -0.071153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364074 0.8946316 0.6724018 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5917877784 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005534 -0.000384 0.000295 Ang= -0.64 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610364087 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0019 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 0.000089985 0.000016719 -0.000025381 2 8 -0.000087851 -0.000049142 0.000053727 3 6 0.000001664 0.000072569 -0.000103368 4 6 -0.000070588 -0.000078325 0.000045026 5 6 -0.000194133 0.000001273 0.000065948 6 1 0.000118230 0.000091586 -0.000008831 7 1 0.000117937 -0.000075075 0.000000981 8 8 0.000069233 -0.000010543 0.000066619 9 8 -0.000001449 0.000000196 0.000008333 10 6 -0.000125179 0.000154962 -0.000281518 11 6 0.000047706 0.000058283 0.000054998 12 6 -0.000054402 -0.000276251 0.000452212 13 6 0.000310014 0.000114980 -0.000444260 14 1 0.000034495 -0.000031096 -0.000011556 15 1 -0.000056189 0.000004970 -0.000022283 16 1 -0.000033325 -0.000028911 0.000018821 17 1 -0.000007905 0.000046618 -0.000080484 18 6 -0.000040322 -0.000075214 0.000015826 19 1 -0.000018199 -0.000025914 0.000044698 20 1 0.000001625 -0.000002216 0.000035586 21 6 -0.000028289 0.000049995 0.000114693 22 1 -0.000115848 -0.000004726 0.000039478 23 1 0.000042791 0.000045260 -0.000039266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452212 RMS 0.000115993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615675 RMS 0.000063909 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 14 15 16 17 19 20 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05384 0.00038 0.00445 0.01124 0.01760 Eigenvalues --- 0.01814 0.01945 0.02111 0.02267 0.02569 Eigenvalues --- 0.02654 0.02916 0.03364 0.03448 0.04508 Eigenvalues --- 0.04848 0.05029 0.05171 0.05441 0.06387 Eigenvalues --- 0.07045 0.07222 0.07425 0.07823 0.08312 Eigenvalues --- 0.08483 0.08993 0.09361 0.10607 0.11075 Eigenvalues --- 0.11197 0.12736 0.12867 0.14171 0.15416 Eigenvalues --- 0.15849 0.20043 0.20218 0.23958 0.24645 Eigenvalues --- 0.24722 0.25005 0.25609 0.28578 0.29366 Eigenvalues --- 0.30191 0.32201 0.34563 0.35511 0.35559 Eigenvalues --- 0.35779 0.35804 0.35815 0.35875 0.36025 Eigenvalues --- 0.36061 0.37112 0.37190 0.42467 0.58495 Eigenvalues --- 0.61502 1.10351 1.116971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R13 R7 D18 1 0.55023 0.53130 0.20088 -0.17146 -0.14192 R12 D67 R17 D72 D20 1 -0.13821 0.13691 -0.13600 -0.12935 0.12804 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07020 0.00044 0.00012 -0.05384 2 R2 -0.00058 0.00855 0.00011 0.00038 3 R3 -0.00018 -0.00858 0.00003 0.00445 4 R4 0.07029 -0.00268 -0.00007 0.01124 5 R5 -0.00022 0.01062 0.00005 0.01760 6 R6 -0.00017 -0.00894 -0.00003 0.01814 7 R7 0.00063 -0.17146 0.00003 0.01945 8 R8 0.00125 -0.00122 0.00005 0.02111 9 R9 -0.42149 0.53130 0.00003 0.02267 10 R10 0.00124 -0.00151 0.00006 0.02569 11 R11 -0.40324 0.55023 -0.00008 0.02654 12 R12 0.00964 -0.13821 0.00000 0.02916 13 R13 -0.25323 0.20088 -0.00013 0.03364 14 R14 -0.00009 0.00160 0.00002 0.03448 15 R15 0.00043 -0.00035 -0.00004 0.04508 16 R16 -0.01877 -0.00444 0.00000 0.04848 17 R17 0.01004 -0.13600 0.00002 0.05029 18 R18 0.00043 -0.00093 0.00001 0.05171 19 R19 -0.01837 -0.00308 0.00003 0.05441 20 R20 -0.00009 0.00161 -0.00002 0.06387 21 R21 0.00017 0.00131 0.00003 0.07045 22 R22 -0.00025 -0.00032 -0.00004 0.07222 23 R23 -0.07204 0.01985 -0.00004 0.07425 24 R24 0.00017 0.00070 -0.00001 0.07823 25 R25 -0.00025 -0.00014 0.00002 0.08312 26 A1 -0.07521 0.00714 0.00003 0.08483 27 A2 0.06449 -0.01493 -0.00009 0.08993 28 A3 0.00966 0.00785 -0.00009 0.09361 29 A4 0.04435 -0.04342 -0.00008 0.10607 30 A5 -0.07458 0.00825 -0.00010 0.11075 31 A6 0.06426 -0.01300 0.00000 0.11197 32 A7 0.00944 0.00488 -0.00003 0.12736 33 A8 0.03356 0.01771 -0.00006 0.12867 34 A9 -0.14003 0.01519 -0.00008 0.14171 35 A10 0.04264 -0.05713 -0.00001 0.15416 36 A11 0.06469 0.01732 -0.00010 0.15849 37 A12 0.02504 -0.00180 -0.00007 0.20043 38 A13 0.01451 -0.06070 0.00010 0.20218 39 A14 0.03474 0.01937 -0.00017 0.23958 40 A15 -0.14271 0.01476 -0.00004 0.24645 41 A16 0.03643 -0.06136 -0.00005 0.24722 42 A17 0.06586 0.01801 0.00002 0.25005 43 A18 0.04164 -0.00840 -0.00012 0.25609 44 A19 0.00430 -0.05535 0.00030 0.28578 45 A20 0.05770 0.00920 -0.00003 0.29366 46 A21 -0.00966 0.00411 -0.00004 0.30191 47 A22 -0.05060 -0.00820 -0.00017 0.32201 48 A23 0.01933 -0.04807 -0.00053 0.34563 49 A24 0.03360 -0.02481 0.00000 0.35511 50 A25 0.03137 -0.05741 -0.00013 0.35559 51 A26 0.05925 0.00372 -0.00001 0.35779 52 A27 -0.12867 0.03705 0.00003 0.35804 53 A28 0.03462 0.01144 0.00005 0.35815 54 A29 0.01131 -0.04908 -0.00014 0.35875 55 A30 0.04947 -0.01978 0.00002 0.36025 56 A31 0.02449 -0.06897 0.00006 0.36061 57 A32 0.05960 0.00400 -0.00002 0.37112 58 A33 -0.12987 0.04088 -0.00011 0.37190 59 A34 0.03502 0.01070 0.00001 0.42467 60 A35 0.05815 0.01130 -0.00004 0.58495 61 A36 -0.05058 -0.00895 0.00001 0.61502 62 A37 -0.01020 0.00541 0.00000 1.10351 63 A38 0.01884 0.00838 0.00001 1.11697 64 A39 0.01569 -0.01065 0.000001000.00000 65 A40 0.01962 0.01908 0.000001000.00000 66 A41 -0.00123 0.00146 0.000001000.00000 67 A42 -0.04116 -0.00835 0.000001000.00000 68 A43 -0.01112 -0.01139 0.000001000.00000 69 A44 0.02013 0.01797 0.000001000.00000 70 A45 0.01800 0.00539 0.000001000.00000 71 A46 0.01627 -0.00535 0.000001000.00000 72 A47 -0.04093 -0.00969 0.000001000.00000 73 A48 -0.01162 -0.01025 0.000001000.00000 74 A49 -0.00118 0.00085 0.000001000.00000 75 D1 -0.21902 0.05474 0.000001000.00000 76 D2 -0.11614 0.04824 0.000001000.00000 77 D3 0.12844 -0.02629 0.000001000.00000 78 D4 0.04990 0.10124 0.000001000.00000 79 D5 0.06321 0.00197 0.000001000.00000 80 D6 0.01327 -0.01917 0.000001000.00000 81 D7 -0.06527 0.10835 0.000001000.00000 82 D8 -0.05196 0.00908 0.000001000.00000 83 D9 0.21895 -0.05735 0.000001000.00000 84 D10 0.11655 -0.04322 0.000001000.00000 85 D11 -0.12808 0.03367 0.000001000.00000 86 D12 -0.04989 -0.08913 0.000001000.00000 87 D13 -0.07820 0.01373 0.000001000.00000 88 D14 -0.01336 0.01792 0.000001000.00000 89 D15 0.06482 -0.10488 0.000001000.00000 90 D16 0.03651 -0.00202 0.000001000.00000 91 D17 -0.00028 -0.00457 0.000001000.00000 92 D18 0.14458 -0.14192 0.000001000.00000 93 D19 0.07039 -0.06919 0.000001000.00000 94 D20 -0.14371 0.12804 0.000001000.00000 95 D21 0.00115 -0.00931 0.000001000.00000 96 D22 -0.07304 0.06342 0.000001000.00000 97 D23 -0.07095 0.05336 0.000001000.00000 98 D24 0.07391 -0.08400 0.000001000.00000 99 D25 -0.00028 -0.01126 0.000001000.00000 100 D26 -0.14034 0.02726 0.000001000.00000 101 D27 -0.06513 0.01247 0.000001000.00000 102 D28 -0.01826 0.00876 0.000001000.00000 103 D29 -0.08367 0.02479 0.000001000.00000 104 D30 -0.00846 0.01001 0.000001000.00000 105 D31 0.03841 0.00629 0.000001000.00000 106 D32 -0.00239 0.01897 0.000001000.00000 107 D33 0.07282 0.00418 0.000001000.00000 108 D34 0.11969 0.00047 0.000001000.00000 109 D35 0.14429 -0.00587 0.000001000.00000 110 D36 0.06679 0.00756 0.000001000.00000 111 D37 0.01830 0.01366 0.000001000.00000 112 D38 0.08551 -0.00232 0.000001000.00000 113 D39 0.00801 0.01112 0.000001000.00000 114 D40 -0.04047 0.01722 0.000001000.00000 115 D41 0.00263 0.00255 0.000001000.00000 116 D42 -0.07487 0.01599 0.000001000.00000 117 D43 -0.12336 0.02209 0.000001000.00000 118 D44 0.06768 -0.03405 0.000001000.00000 119 D45 -0.00074 0.02356 0.000001000.00000 120 D46 0.08647 -0.12258 0.000001000.00000 121 D47 0.04905 -0.01253 0.000001000.00000 122 D48 -0.01937 0.04508 0.000001000.00000 123 D49 0.06784 -0.10107 0.000001000.00000 124 D50 0.00094 -0.00596 0.000001000.00000 125 D51 -0.01225 0.02954 0.000001000.00000 126 D52 0.01354 -0.02916 0.000001000.00000 127 D53 0.00035 0.00635 0.000001000.00000 128 D54 -0.02262 0.01432 0.000001000.00000 129 D55 -0.03982 0.01425 0.000001000.00000 130 D56 -0.04765 0.02404 0.000001000.00000 131 D57 -0.04051 0.09866 0.000001000.00000 132 D58 -0.05771 0.09860 0.000001000.00000 133 D59 -0.06554 0.10838 0.000001000.00000 134 D60 0.03763 -0.04186 0.000001000.00000 135 D61 0.02043 -0.04192 0.000001000.00000 136 D62 0.01260 -0.03214 0.000001000.00000 137 D63 -0.08188 0.03534 0.000001000.00000 138 D64 -0.06282 0.00170 0.000001000.00000 139 D65 0.00052 -0.01691 0.000001000.00000 140 D66 0.01958 -0.05054 0.000001000.00000 141 D67 -0.08692 0.13691 0.000001000.00000 142 D68 -0.06786 0.10328 0.000001000.00000 143 D69 0.06148 -0.03791 0.000001000.00000 144 D70 0.03652 -0.03304 0.000001000.00000 145 D71 0.05366 -0.03227 0.000001000.00000 146 D72 0.06492 -0.12935 0.000001000.00000 147 D73 0.03996 -0.12448 0.000001000.00000 148 D74 0.05710 -0.12371 0.000001000.00000 149 D75 -0.01342 0.01887 0.000001000.00000 150 D76 -0.03838 0.02375 0.000001000.00000 151 D77 -0.02124 0.02452 0.000001000.00000 152 D78 -0.00017 0.01081 0.000001000.00000 153 D79 -0.00760 -0.00242 0.000001000.00000 154 D80 0.02465 0.00839 0.000001000.00000 155 D81 0.00783 0.02984 0.000001000.00000 156 D82 0.00040 0.01661 0.000001000.00000 157 D83 0.03264 0.02742 0.000001000.00000 158 D84 -0.02430 0.01986 0.000001000.00000 159 D85 -0.03173 0.00662 0.000001000.00000 160 D86 0.00051 0.01744 0.000001000.00000 RFO step: Lambda0=2.504280446D-07 Lambda=-3.53603135D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02718616 RMS(Int)= 0.00033417 Iteration 2 RMS(Cart)= 0.00045276 RMS(Int)= 0.00008952 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63418 0.00005 0.00000 0.00058 0.00060 2.63477 R2 2.79855 -0.00002 0.00000 0.00027 0.00026 2.79881 R3 2.25208 0.00000 0.00000 -0.00015 -0.00015 2.25192 R4 2.63450 0.00000 0.00000 0.00227 0.00230 2.63679 R5 2.79847 -0.00004 0.00000 -0.00255 -0.00256 2.79591 R6 2.25200 0.00000 0.00000 0.00013 0.00013 2.25213 R7 2.58918 -0.00009 0.00000 0.00066 0.00057 2.58976 R8 2.01272 -0.00001 0.00000 -0.00027 -0.00027 2.01245 R9 4.21921 -0.00012 0.00000 0.00144 0.00142 4.22063 R10 2.01278 0.00000 0.00000 0.00003 0.00003 2.01281 R11 4.21647 0.00000 0.00000 -0.01597 -0.01598 4.20049 R12 2.59055 -0.00020 0.00000 -0.00219 -0.00217 2.58838 R13 2.63893 -0.00006 0.00000 -0.00478 -0.00475 2.63419 R14 2.02618 -0.00001 0.00000 -0.00028 -0.00028 2.02590 R15 2.02964 0.00001 0.00000 -0.00014 -0.00014 2.02950 R16 2.86846 -0.00015 0.00000 -0.00296 -0.00296 2.86550 R17 2.59128 -0.00062 0.00000 -0.00639 -0.00637 2.58491 R18 2.02963 -0.00002 0.00000 -0.00010 -0.00010 2.02953 R19 2.86831 -0.00014 0.00000 -0.00137 -0.00135 2.86696 R20 2.02617 -0.00003 0.00000 -0.00033 -0.00033 2.02583 R21 2.04415 -0.00003 0.00000 -0.00054 -0.00054 2.04362 R22 2.05028 0.00001 0.00000 0.00027 0.00027 2.05055 R23 2.94799 0.00002 0.00000 0.00163 0.00166 2.94965 R24 2.04413 -0.00003 0.00000 -0.00027 -0.00027 2.04386 R25 2.05026 0.00004 0.00000 0.00028 0.00028 2.05055 A1 1.85213 0.00001 0.00000 0.00022 0.00019 1.85232 A2 2.13869 -0.00001 0.00000 -0.00001 0.00001 2.13870 A3 2.29231 0.00000 0.00000 -0.00021 -0.00019 2.29212 A4 1.93222 -0.00007 0.00000 -0.00083 -0.00081 1.93142 A5 1.85208 0.00005 0.00000 -0.00016 -0.00020 1.85188 A6 2.13849 -0.00002 0.00000 -0.00073 -0.00072 2.13777 A7 2.29257 -0.00003 0.00000 0.00083 0.00084 2.29341 A8 1.88795 -0.00001 0.00000 0.00104 0.00107 1.88902 A9 2.10174 0.00004 0.00000 0.00547 0.00547 2.10721 A10 1.65000 -0.00001 0.00000 -0.01481 -0.01468 1.63533 A11 2.21670 -0.00001 0.00000 -0.00313 -0.00318 2.21352 A12 1.87711 -0.00002 0.00000 0.00120 0.00090 1.87801 A13 1.55805 -0.00001 0.00000 0.00449 0.00464 1.56269 A14 1.88786 0.00002 0.00000 -0.00061 -0.00058 1.88728 A15 2.10220 0.00003 0.00000 0.00110 0.00110 2.10331 A16 1.64444 -0.00001 0.00000 0.01686 0.01701 1.66144 A17 2.21628 -0.00004 0.00000 -0.00278 -0.00282 2.21347 A18 1.87924 -0.00001 0.00000 -0.00140 -0.00172 1.87752 A19 1.56091 0.00000 0.00000 -0.00745 -0.00735 1.55356 A20 2.07506 0.00002 0.00000 0.00071 0.00058 2.07563 A21 2.09479 -0.00005 0.00000 0.00073 0.00077 2.09556 A22 2.08535 0.00003 0.00000 0.00106 0.00109 2.08643 A23 1.70868 -0.00007 0.00000 0.00087 0.00087 1.70954 A24 1.71858 -0.00003 0.00000 -0.00364 -0.00356 1.71502 A25 1.63690 0.00007 0.00000 0.00406 0.00396 1.64086 A26 2.07978 0.00006 0.00000 0.00110 0.00112 2.08090 A27 2.09813 -0.00004 0.00000 -0.00509 -0.00520 2.09293 A28 2.03440 -0.00001 0.00000 0.00344 0.00355 2.03795 A29 1.70975 -0.00003 0.00000 -0.00057 -0.00057 1.70917 A30 1.71686 -0.00001 0.00000 0.00141 0.00150 1.71836 A31 1.64028 0.00002 0.00000 -0.00159 -0.00170 1.63858 A32 2.08029 -0.00001 0.00000 -0.00149 -0.00147 2.07881 A33 2.09541 0.00002 0.00000 0.00436 0.00427 2.09968 A34 2.03551 -0.00001 0.00000 -0.00254 -0.00245 2.03306 A35 2.07459 0.00007 0.00000 0.00093 0.00080 2.07538 A36 2.08544 0.00004 0.00000 0.00121 0.00124 2.08668 A37 2.09587 -0.00012 0.00000 -0.00430 -0.00426 2.09161 A38 1.93120 -0.00004 0.00000 -0.00028 -0.00014 1.93107 A39 1.86515 0.00004 0.00000 -0.00203 -0.00192 1.86323 A40 1.96302 -0.00006 0.00000 -0.00091 -0.00132 1.96170 A41 1.86282 0.00000 0.00000 0.00118 0.00112 1.86394 A42 1.93869 0.00007 0.00000 0.00121 0.00131 1.94000 A43 1.89837 0.00000 0.00000 0.00084 0.00097 1.89934 A44 1.96324 0.00000 0.00000 -0.00074 -0.00114 1.96210 A45 1.93224 -0.00005 0.00000 -0.00499 -0.00487 1.92737 A46 1.86357 0.00000 0.00000 0.00410 0.00422 1.86779 A47 1.93869 0.00002 0.00000 0.00064 0.00073 1.93941 A48 1.89808 0.00001 0.00000 0.00202 0.00215 1.90023 A49 1.86336 0.00001 0.00000 -0.00074 -0.00079 1.86257 D1 -0.14806 0.00002 0.00000 -0.00079 -0.00073 -0.14879 D2 3.00308 0.00002 0.00000 -0.00134 -0.00126 3.00183 D3 0.08911 0.00000 0.00000 -0.00193 -0.00197 0.08714 D4 2.84705 0.00002 0.00000 -0.00806 -0.00808 2.83898 D5 -1.83347 0.00002 0.00000 -0.00667 -0.00647 -1.83994 D6 -3.06320 -0.00001 0.00000 -0.00132 -0.00138 -3.06458 D7 -0.30526 0.00001 0.00000 -0.00744 -0.00749 -0.31274 D8 1.29740 0.00001 0.00000 -0.00605 -0.00587 1.29153 D9 0.14739 -0.00002 0.00000 0.00308 0.00301 0.15040 D10 -3.00226 -0.00006 0.00000 -0.00393 -0.00402 -3.00628 D11 -0.08725 0.00001 0.00000 -0.00435 -0.00431 -0.09156 D12 -2.84543 -0.00002 0.00000 -0.01144 -0.01147 -2.85690 D13 1.83517 -0.00001 0.00000 -0.00846 -0.00866 1.82651 D14 3.06339 0.00006 0.00000 0.00353 0.00361 3.06700 D15 0.30521 0.00002 0.00000 -0.00356 -0.00355 0.30166 D16 -1.29738 0.00004 0.00000 -0.00058 -0.00074 -1.29811 D17 -0.00113 -0.00001 0.00000 0.00387 0.00387 0.00274 D18 -2.72687 -0.00006 0.00000 0.00936 0.00931 -2.71756 D19 1.75657 -0.00002 0.00000 0.02198 0.02204 1.77861 D20 2.72463 0.00004 0.00000 0.01409 0.01412 2.73875 D21 -0.00112 0.00000 0.00000 0.01958 0.01957 0.01844 D22 -1.80086 0.00003 0.00000 0.03220 0.03229 -1.76857 D23 -1.76426 0.00001 0.00000 0.01959 0.01955 -1.74471 D24 1.79318 -0.00004 0.00000 0.02509 0.02499 1.81817 D25 -0.00656 -0.00001 0.00000 0.03771 0.03772 0.03116 D26 -0.94471 -0.00005 0.00000 -0.03024 -0.03026 -0.97498 D27 1.17064 -0.00001 0.00000 -0.02979 -0.02977 1.14087 D28 -3.06043 -0.00001 0.00000 -0.02600 -0.02589 -3.08633 D29 0.98709 -0.00007 0.00000 -0.03433 -0.03431 0.95279 D30 3.10245 -0.00003 0.00000 -0.03388 -0.03382 3.06863 D31 -1.12863 -0.00003 0.00000 -0.03009 -0.02993 -1.15856 D32 -3.04718 -0.00009 0.00000 -0.03564 -0.03566 -3.08284 D33 -0.93183 -0.00005 0.00000 -0.03518 -0.03517 -0.96700 D34 1.12029 -0.00005 0.00000 -0.03139 -0.03129 1.08900 D35 0.95430 0.00000 0.00000 -0.02737 -0.02734 0.92696 D36 -1.16142 0.00001 0.00000 -0.02603 -0.02603 -1.18745 D37 3.06810 0.00002 0.00000 -0.02333 -0.02341 3.04468 D38 -0.97579 -0.00002 0.00000 -0.03265 -0.03267 -1.00845 D39 -3.09151 0.00000 0.00000 -0.03131 -0.03136 -3.12287 D40 1.13801 0.00000 0.00000 -0.02861 -0.02874 1.10927 D41 3.05728 0.00003 0.00000 -0.02633 -0.02632 3.03097 D42 0.94156 0.00005 0.00000 -0.02499 -0.02501 0.91655 D43 -1.11211 0.00005 0.00000 -0.02229 -0.02239 -1.13450 D44 -1.12957 -0.00007 0.00000 -0.00521 -0.00509 -1.13466 D45 -2.95064 0.00000 0.00000 -0.00177 -0.00174 -2.95238 D46 0.59987 -0.00004 0.00000 -0.00108 -0.00112 0.59875 D47 1.75882 -0.00003 0.00000 0.00603 0.00613 1.76495 D48 -0.06225 0.00004 0.00000 0.00948 0.00948 -0.05277 D49 -2.79493 0.00001 0.00000 0.01016 0.01010 -2.78482 D50 -0.00372 0.00004 0.00000 0.02146 0.02149 0.01776 D51 2.88933 -0.00001 0.00000 0.01114 0.01112 2.90046 D52 -2.89350 0.00001 0.00000 0.01033 0.01037 -2.88313 D53 -0.00045 -0.00004 0.00000 0.00001 0.00001 -0.00044 D54 -0.96513 -0.00001 0.00000 -0.03458 -0.03462 -0.99975 D55 -2.98678 -0.00001 0.00000 -0.03469 -0.03479 -3.02157 D56 1.21439 0.00000 0.00000 -0.03389 -0.03399 1.18040 D57 -2.73519 0.00004 0.00000 -0.03712 -0.03706 -2.77225 D58 1.52634 0.00004 0.00000 -0.03723 -0.03723 1.48912 D59 -0.55567 0.00005 0.00000 -0.03643 -0.03643 -0.59210 D60 0.80506 -0.00001 0.00000 -0.03599 -0.03596 0.76910 D61 -1.21659 -0.00001 0.00000 -0.03610 -0.03613 -1.25272 D62 2.98459 0.00000 0.00000 -0.03530 -0.03533 2.94926 D63 1.13253 -0.00001 0.00000 -0.00547 -0.00558 1.12695 D64 -1.75901 0.00002 0.00000 0.00410 0.00401 -1.75500 D65 2.95236 -0.00004 0.00000 -0.00458 -0.00459 2.94778 D66 0.06083 -0.00001 0.00000 0.00499 0.00500 0.06583 D67 -0.60091 -0.00002 0.00000 -0.00429 -0.00423 -0.60514 D68 2.79074 0.00001 0.00000 0.00529 0.00536 2.79610 D69 -1.19857 0.00000 0.00000 -0.03378 -0.03368 -1.23225 D70 0.98190 -0.00001 0.00000 -0.03733 -0.03730 0.94461 D71 3.00384 -0.00002 0.00000 -0.03847 -0.03838 2.96545 D72 0.57428 -0.00001 0.00000 -0.03458 -0.03458 0.53970 D73 2.75476 -0.00002 0.00000 -0.03813 -0.03820 2.71656 D74 -1.50649 -0.00003 0.00000 -0.03927 -0.03929 -1.54578 D75 -2.96878 0.00000 0.00000 -0.03411 -0.03406 -3.00284 D76 -0.78830 -0.00001 0.00000 -0.03766 -0.03768 -0.82598 D77 1.23363 -0.00002 0.00000 -0.03880 -0.03877 1.19486 D78 -0.01269 0.00003 0.00000 0.05071 0.05069 0.03800 D79 -2.18963 0.00008 0.00000 0.05737 0.05741 -2.13222 D80 2.04784 0.00005 0.00000 0.05667 0.05664 2.10448 D81 2.16272 -0.00002 0.00000 0.05059 0.05052 2.21324 D82 -0.01422 0.00002 0.00000 0.05724 0.05724 0.04302 D83 -2.05994 -0.00001 0.00000 0.05654 0.05647 -2.00346 D84 -2.07523 0.00002 0.00000 0.05324 0.05324 -2.02198 D85 2.03102 0.00006 0.00000 0.05989 0.05996 2.09098 D86 -0.01470 0.00003 0.00000 0.05919 0.05919 0.04449 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.107327 0.001800 NO RMS Displacement 0.027194 0.001200 NO Predicted change in Energy=-1.867946D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.591419 1.147576 -0.178598 2 8 0 -2.115538 -0.010946 0.393322 3 6 0 -1.600650 -1.146045 -0.233885 4 6 0 -0.528022 -0.667009 -1.133334 5 6 0 -0.522972 0.703084 -1.102940 6 1 0 -0.151207 -1.289617 -1.910810 7 1 0 -0.155518 1.357038 -1.859133 8 8 0 -2.005758 -2.243199 -0.004824 9 8 0 -1.989607 2.235985 0.098681 10 6 0 0.733020 -0.710013 1.340242 11 6 0 1.111537 -1.378341 0.206147 12 6 0 1.155186 1.339118 0.208585 13 6 0 0.765983 0.683542 1.344291 14 1 0 0.212794 -1.228749 2.121006 15 1 0 0.924579 -2.433313 0.132122 16 1 0 1.012359 2.401583 0.143704 17 1 0 0.270509 1.221972 2.127767 18 6 0 2.215010 -0.817269 -0.669573 19 1 0 2.150254 -1.221727 -1.670433 20 1 0 3.153824 -1.164959 -0.251017 21 6 0 2.220903 0.743445 -0.692027 22 1 0 2.115821 1.119086 -1.700802 23 1 0 3.179534 1.096173 -0.325890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394262 0.000000 3 C 2.294306 1.395331 0.000000 4 C 2.309774 2.298109 1.479532 0.000000 5 C 1.481067 2.298892 2.309962 1.370439 0.000000 6 H 3.318837 3.286734 2.221165 1.064940 2.182136 7 H 2.220334 3.284298 3.315911 2.182273 1.065133 8 O 3.420413 2.270137 1.191775 2.437542 3.476362 9 O 1.191667 2.269663 3.420528 3.475841 2.438175 10 C 3.340738 3.082148 2.848512 2.776807 3.089256 11 C 3.719443 3.509817 2.757454 2.233463 2.952568 12 C 2.780367 3.543224 3.737171 2.942530 2.222803 13 C 2.844619 3.112846 3.382156 3.104362 2.765995 14 H 3.766999 3.144688 2.973370 3.384536 3.829772 15 H 4.387432 3.895946 2.857937 2.613667 3.668483 16 H 2.907932 3.958073 4.422223 3.663312 2.606964 17 H 2.965068 3.197124 3.832250 3.852360 3.366946 18 C 4.311678 4.531395 3.854501 2.786014 3.161617 19 H 4.673252 4.891018 4.017297 2.787355 3.342616 20 H 5.279241 5.432595 4.754543 3.818694 4.211198 21 C 3.867910 4.533410 4.287696 3.121013 2.774767 22 H 4.007685 4.854557 4.592910 3.240688 2.737467 23 H 4.773503 5.457176 5.280736 4.184107 3.803535 6 7 8 9 10 6 H 0.000000 7 H 2.647164 0.000000 8 O 2.825147 4.452365 0.000000 9 O 4.455068 2.823024 4.480408 0.000000 10 C 3.418646 3.911292 3.414787 4.199176 0.000000 11 C 2.466557 3.654191 3.241916 4.763611 1.369711 12 C 3.620600 2.448209 4.782270 3.272029 2.378615 13 C 3.915389 3.400689 4.250702 3.399250 1.393951 14 H 4.048671 4.760615 3.235774 4.576543 1.072060 15 H 2.576611 4.415707 2.939689 5.504175 2.113294 16 H 4.381765 2.542905 5.541217 3.006867 3.345409 17 H 4.774518 4.011871 4.662268 3.202114 2.136979 18 C 2.713441 3.429587 4.504448 5.252749 2.499431 19 H 2.314976 3.464422 4.592395 5.676617 3.366685 20 H 3.700498 4.460746 5.276789 6.176049 2.932468 21 C 3.353458 2.717722 5.220819 4.536661 2.907998 22 H 3.314418 2.289251 5.582894 4.619539 3.808634 23 H 4.392927 3.679872 6.175900 5.310316 3.467526 11 12 13 14 15 11 C 0.000000 12 C 2.717810 0.000000 13 C 2.380365 1.367877 0.000000 14 H 2.120566 3.337573 2.136857 0.000000 15 H 1.073964 3.780246 3.348027 2.431722 0.000000 16 H 3.781740 1.073983 2.110397 4.210503 4.835706 17 H 3.340894 2.116515 1.072024 2.451410 4.215627 18 C 1.516357 2.558201 2.899614 3.459121 2.218000 19 H 2.150585 3.328483 3.825548 4.257794 2.493877 20 H 2.103679 3.236694 3.415223 3.778918 2.593270 21 C 2.557222 1.517129 2.503392 3.979347 3.528664 22 H 3.298815 2.148719 3.359219 4.872377 4.171115 23 H 3.268469 2.107765 2.963950 4.493785 4.213296 16 17 18 19 20 16 H 0.000000 17 H 2.424526 0.000000 18 C 3.531118 3.970478 0.000000 19 H 4.208833 4.891976 1.081435 0.000000 20 H 4.178743 4.435037 1.085104 1.739287 0.000000 21 C 2.215501 3.461829 1.560886 2.196400 2.169524 22 H 2.502924 4.251318 2.196074 2.341264 2.897618 23 H 2.573181 3.807714 2.170181 2.870519 2.262517 21 22 23 21 C 0.000000 22 H 1.081562 0.000000 23 H 1.085102 1.738504 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461804 -1.140201 -0.218766 2 8 0 2.001527 0.011153 0.353116 3 6 0 1.448723 1.154056 -0.225786 4 6 0 0.340246 0.683562 -1.085396 5 6 0 0.348404 -0.686852 -1.083852 6 1 0 -0.077089 1.318554 -1.831529 7 1 0 -0.047602 -1.328441 -1.836215 8 8 0 1.854410 2.250043 0.007790 9 8 0 1.881627 -2.230273 0.016955 10 6 0 -0.806659 0.663070 1.443407 11 6 0 -1.242401 1.351164 0.342152 12 6 0 -1.262463 -1.366052 0.288973 13 6 0 -0.827386 -0.730520 1.419413 14 1 0 -0.255756 1.170428 2.210484 15 1 0 -1.068127 2.409189 0.282066 16 1 0 -1.113599 -2.425522 0.195147 17 1 0 -0.291971 -1.280344 2.167918 18 6 0 -2.379896 0.797866 -0.494094 19 1 0 -2.364476 1.223639 -1.488067 20 1 0 -3.301545 1.127773 -0.025935 21 6 0 -2.373354 -0.762029 -0.549333 22 1 0 -2.311288 -1.115601 -1.569584 23 1 0 -3.311158 -1.131456 -0.147471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2375605 0.8961293 0.6730273 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0581844508 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005624 -0.000159 -0.001043 Ang= -0.66 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610303939 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0019 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 -0.000241176 -0.000140387 0.000041123 2 8 0.000185302 0.000025580 -0.000660238 3 6 0.000075548 0.000037184 0.000934459 4 6 0.000436746 0.000209626 0.000217455 5 6 0.000178966 0.000018756 -0.000467584 6 1 -0.000371000 -0.000216039 -0.000070508 7 1 -0.000157443 0.000110699 0.000020304 8 8 -0.000252844 -0.000003091 -0.000248624 9 8 0.000073791 -0.000003691 0.000092034 10 6 0.000587232 -0.001759124 0.001627044 11 6 -0.000388383 -0.000437926 -0.000530717 12 6 0.001033772 0.001963262 -0.002404758 13 6 -0.001842196 -0.000008000 0.002474758 14 1 -0.000243678 0.000032919 -0.000027100 15 1 0.000081943 0.000008651 0.000017195 16 1 0.000070605 0.000135740 -0.000076942 17 1 -0.000045241 -0.000133633 0.000370718 18 6 0.000326295 0.000435993 -0.000113788 19 1 0.000093240 0.000230385 -0.000247606 20 1 0.000033696 0.000120330 -0.000093700 21 6 0.000147908 -0.000259951 -0.000706991 22 1 0.000362887 -0.000135856 -0.000272766 23 1 -0.000145971 -0.000231428 0.000126230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002474758 RMS 0.000669001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003548158 RMS 0.000368174 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 14 15 16 17 19 20 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05278 0.00065 0.00443 0.01145 0.01756 Eigenvalues --- 0.01815 0.01958 0.02150 0.02266 0.02551 Eigenvalues --- 0.02657 0.02916 0.03250 0.03459 0.04496 Eigenvalues --- 0.04849 0.05029 0.05186 0.05460 0.06381 Eigenvalues --- 0.07051 0.07218 0.07415 0.07822 0.08294 Eigenvalues --- 0.08481 0.08964 0.09331 0.10609 0.11099 Eigenvalues --- 0.11162 0.12732 0.12870 0.14174 0.15418 Eigenvalues --- 0.15858 0.20033 0.20259 0.24018 0.24635 Eigenvalues --- 0.24749 0.25004 0.25626 0.28654 0.29366 Eigenvalues --- 0.30192 0.32228 0.34799 0.35511 0.35578 Eigenvalues --- 0.35779 0.35804 0.35816 0.35893 0.36025 Eigenvalues --- 0.36066 0.37112 0.37204 0.42532 0.58491 Eigenvalues --- 0.61505 1.10351 1.116971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R13 R7 D18 1 0.54720 0.53686 0.20803 -0.17399 -0.14245 D67 R12 D72 D20 D73 1 0.13968 -0.13293 -0.12840 0.12458 -0.12343 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07034 -0.00040 -0.00018 -0.05278 2 R2 -0.00021 0.00804 -0.00012 0.00065 3 R3 -0.00017 -0.00855 0.00012 0.00443 4 R4 0.06988 -0.00231 0.00001 0.01145 5 R5 -0.00042 0.01085 -0.00001 0.01756 6 R6 -0.00018 -0.00880 0.00021 0.01815 7 R7 0.00073 -0.17399 -0.00019 0.01958 8 R8 0.00127 -0.00107 -0.00014 0.02150 9 R9 -0.42243 0.53686 -0.00022 0.02266 10 R10 0.00126 -0.00166 -0.00053 0.02551 11 R11 -0.40254 0.54720 0.00046 0.02657 12 R12 0.01011 -0.13293 0.00022 0.02916 13 R13 -0.25285 0.20803 0.00032 0.03250 14 R14 -0.00008 0.00200 0.00003 0.03459 15 R15 0.00044 -0.00047 0.00019 0.04496 16 R16 -0.01961 0.00198 -0.00001 0.04849 17 R17 0.01030 -0.11681 -0.00001 0.05029 18 R18 0.00044 -0.00034 0.00000 0.05186 19 R19 -0.01730 0.00089 -0.00019 0.05460 20 R20 -0.00008 0.00240 -0.00023 0.06381 21 R21 0.00020 0.00179 -0.00017 0.07051 22 R22 -0.00027 -0.00022 0.00014 0.07218 23 R23 -0.07210 0.01509 0.00009 0.07415 24 R24 0.00019 0.00140 0.00001 0.07822 25 R25 -0.00027 -0.00071 -0.00005 0.08294 26 A1 -0.07469 0.00625 -0.00043 0.08481 27 A2 0.06424 -0.01364 0.00024 0.08964 28 A3 0.00945 0.00745 0.00005 0.09331 29 A4 0.04422 -0.04325 0.00027 0.10609 30 A5 -0.07523 0.00718 0.00020 0.11099 31 A6 0.06430 -0.01228 0.00005 0.11162 32 A7 0.00928 0.00544 0.00035 0.12732 33 A8 0.03459 0.01794 -0.00002 0.12870 34 A9 -0.13994 0.01179 -0.00041 0.14174 35 A10 0.04200 -0.05530 0.00003 0.15418 36 A11 0.06421 0.01899 0.00024 0.15858 37 A12 0.02529 -0.00078 0.00035 0.20033 38 A13 0.01465 -0.06243 -0.00073 0.20259 39 A14 0.03355 0.02008 0.00138 0.24018 40 A15 -0.14285 0.01284 0.00029 0.24635 41 A16 0.03693 -0.06260 0.00081 0.24749 42 A17 0.06660 0.02002 -0.00004 0.25004 43 A18 0.04142 -0.00680 0.00075 0.25626 44 A19 0.00499 -0.05622 -0.00177 0.28654 45 A20 0.05783 0.00578 0.00022 0.29366 46 A21 -0.00963 0.00627 0.00003 0.30192 47 A22 -0.05079 -0.00874 0.00067 0.32228 48 A23 0.01975 -0.04665 0.00306 0.34799 49 A24 0.03388 -0.02405 0.00003 0.35511 50 A25 0.03091 -0.05869 0.00094 0.35578 51 A26 0.05889 0.00271 0.00004 0.35779 52 A27 -0.12847 0.03896 -0.00013 0.35804 53 A28 0.03470 0.01032 -0.00022 0.35816 54 A29 0.01117 -0.04686 0.00103 0.35893 55 A30 0.04940 -0.02034 0.00013 0.36025 56 A31 0.02523 -0.07054 -0.00052 0.36066 57 A32 0.05989 0.00486 0.00014 0.37112 58 A33 -0.13005 0.03984 0.00081 0.37204 59 A34 0.03476 0.01073 0.00025 0.42532 60 A35 0.05777 0.00963 -0.00005 0.58491 61 A36 -0.05031 -0.01132 -0.00003 0.61505 62 A37 -0.01004 0.00934 0.00003 1.10351 63 A38 0.01862 0.01062 -0.00002 1.11697 64 A39 0.01656 -0.01121 0.000001000.00000 65 A40 0.01864 0.02284 0.000001000.00000 66 A41 -0.00134 0.00148 0.000001000.00000 67 A42 -0.04046 -0.01219 0.000001000.00000 68 A43 -0.01118 -0.01310 0.000001000.00000 69 A44 0.02099 0.01689 0.000001000.00000 70 A45 0.01833 0.00929 0.000001000.00000 71 A46 0.01530 -0.00459 0.000001000.00000 72 A47 -0.04140 -0.01113 0.000001000.00000 73 A48 -0.01172 -0.01208 0.000001000.00000 74 A49 -0.00091 0.00061 0.000001000.00000 75 D1 -0.21889 0.04850 0.000001000.00000 76 D2 -0.11579 0.04184 0.000001000.00000 77 D3 0.12876 -0.02171 0.000001000.00000 78 D4 0.05086 0.10643 0.000001000.00000 79 D5 0.06275 0.00520 0.000001000.00000 80 D6 0.01334 -0.01439 0.000001000.00000 81 D7 -0.06455 0.11375 0.000001000.00000 82 D8 -0.05266 0.01252 0.000001000.00000 83 D9 0.21836 -0.05207 0.000001000.00000 84 D10 0.11655 -0.03087 0.000001000.00000 85 D11 -0.12743 0.03136 0.000001000.00000 86 D12 -0.04750 -0.09162 0.000001000.00000 87 D13 -0.07819 0.01322 0.000001000.00000 88 D14 -0.01349 0.00773 0.000001000.00000 89 D15 0.06644 -0.11524 0.000001000.00000 90 D16 0.03576 -0.01040 0.000001000.00000 91 D17 -0.00058 -0.00598 0.000001000.00000 92 D18 0.14447 -0.14245 0.000001000.00000 93 D19 0.07060 -0.07112 0.000001000.00000 94 D20 -0.14383 0.12458 0.000001000.00000 95 D21 0.00122 -0.01189 0.000001000.00000 96 D22 -0.07265 0.05944 0.000001000.00000 97 D23 -0.07069 0.04941 0.000001000.00000 98 D24 0.07436 -0.08706 0.000001000.00000 99 D25 0.00050 -0.01573 0.000001000.00000 100 D26 -0.13851 0.03109 0.000001000.00000 101 D27 -0.06364 0.01599 0.000001000.00000 102 D28 -0.01666 0.01099 0.000001000.00000 103 D29 -0.08168 0.03001 0.000001000.00000 104 D30 -0.00681 0.01491 0.000001000.00000 105 D31 0.04017 0.00991 0.000001000.00000 106 D32 -0.00046 0.02528 0.000001000.00000 107 D33 0.07440 0.01018 0.000001000.00000 108 D34 0.12138 0.00518 0.000001000.00000 109 D35 0.14601 -0.00371 0.000001000.00000 110 D36 0.06824 0.00844 0.000001000.00000 111 D37 0.01996 0.01492 0.000001000.00000 112 D38 0.08722 -0.00035 0.000001000.00000 113 D39 0.00946 0.01181 0.000001000.00000 114 D40 -0.03882 0.01828 0.000001000.00000 115 D41 0.00420 0.00172 0.000001000.00000 116 D42 -0.07357 0.01388 0.000001000.00000 117 D43 -0.12185 0.02035 0.000001000.00000 118 D44 0.06860 -0.02991 0.000001000.00000 119 D45 -0.00028 0.02627 0.000001000.00000 120 D46 0.08666 -0.11811 0.000001000.00000 121 D47 0.04957 -0.01576 0.000001000.00000 122 D48 -0.01931 0.04043 0.000001000.00000 123 D49 0.06763 -0.10395 0.000001000.00000 124 D50 0.00011 -0.01005 0.000001000.00000 125 D51 -0.01237 0.02428 0.000001000.00000 126 D52 0.01334 -0.02624 0.000001000.00000 127 D53 0.00086 0.00810 0.000001000.00000 128 D54 -0.02121 0.01307 0.000001000.00000 129 D55 -0.03859 0.01215 0.000001000.00000 130 D56 -0.04623 0.02223 0.000001000.00000 131 D57 -0.03858 0.09555 0.000001000.00000 132 D58 -0.05596 0.09462 0.000001000.00000 133 D59 -0.06359 0.10471 0.000001000.00000 134 D60 0.03951 -0.04342 0.000001000.00000 135 D61 0.02214 -0.04434 0.000001000.00000 136 D62 0.01450 -0.03426 0.000001000.00000 137 D63 -0.08120 0.03690 0.000001000.00000 138 D64 -0.06263 0.00558 0.000001000.00000 139 D65 0.00102 -0.01430 0.000001000.00000 140 D66 0.01959 -0.04562 0.000001000.00000 141 D67 -0.08717 0.13968 0.000001000.00000 142 D68 -0.06860 0.10836 0.000001000.00000 143 D69 0.06292 -0.03787 0.000001000.00000 144 D70 0.03812 -0.03290 0.000001000.00000 145 D71 0.05515 -0.02993 0.000001000.00000 146 D72 0.06691 -0.12840 0.000001000.00000 147 D73 0.04211 -0.12343 0.000001000.00000 148 D74 0.05915 -0.12046 0.000001000.00000 149 D75 -0.01200 0.02012 0.000001000.00000 150 D76 -0.03680 0.02509 0.000001000.00000 151 D77 -0.01976 0.02806 0.000001000.00000 152 D78 -0.00123 0.01013 0.000001000.00000 153 D79 -0.00947 -0.00626 0.000001000.00000 154 D80 0.02296 0.00686 0.000001000.00000 155 D81 0.00632 0.03201 0.000001000.00000 156 D82 -0.00192 0.01562 0.000001000.00000 157 D83 0.03051 0.02874 0.000001000.00000 158 D84 -0.02579 0.01869 0.000001000.00000 159 D85 -0.03403 0.00230 0.000001000.00000 160 D86 -0.00160 0.01542 0.000001000.00000 RFO step: Lambda0=6.369997507D-07 Lambda=-1.27232307D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01715808 RMS(Int)= 0.00012143 Iteration 2 RMS(Cart)= 0.00016734 RMS(Int)= 0.00003403 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63477 -0.00016 0.00000 -0.00048 -0.00048 2.63430 R2 2.79881 -0.00005 0.00000 -0.00044 -0.00044 2.79837 R3 2.25192 -0.00001 0.00000 0.00012 0.00012 2.25205 R4 2.63679 -0.00024 0.00000 -0.00155 -0.00155 2.63525 R5 2.79591 0.00022 0.00000 0.00165 0.00165 2.79756 R6 2.25213 0.00004 0.00000 -0.00003 -0.00003 2.25210 R7 2.58976 0.00025 0.00000 -0.00040 -0.00043 2.58932 R8 2.01245 0.00005 0.00000 0.00024 0.00024 2.01269 R9 4.22063 0.00019 0.00000 -0.00207 -0.00208 4.21855 R10 2.01281 0.00000 0.00000 -0.00007 -0.00007 2.01274 R11 4.20049 0.00011 0.00000 0.00784 0.00783 4.20832 R12 2.58838 0.00101 0.00000 0.00236 0.00236 2.59074 R13 2.63419 0.00124 0.00000 0.00523 0.00525 2.63943 R14 2.02590 0.00008 0.00000 0.00027 0.00027 2.02617 R15 2.02950 -0.00002 0.00000 0.00007 0.00007 2.02957 R16 2.86550 0.00101 0.00000 0.00275 0.00276 2.86826 R17 2.58491 0.00355 0.00000 0.00745 0.00746 2.59238 R18 2.02953 0.00013 0.00000 0.00017 0.00017 2.02971 R19 2.86696 0.00076 0.00000 0.00158 0.00159 2.86854 R20 2.02583 0.00022 0.00000 0.00039 0.00039 2.02622 R21 2.04362 0.00014 0.00000 0.00039 0.00039 2.04400 R22 2.05055 -0.00005 0.00000 -0.00015 -0.00015 2.05040 R23 2.94965 -0.00016 0.00000 -0.00174 -0.00173 2.94792 R24 2.04386 0.00017 0.00000 0.00028 0.00028 2.04413 R25 2.05055 -0.00016 0.00000 -0.00029 -0.00029 2.05025 A1 1.85232 -0.00006 0.00000 -0.00020 -0.00022 1.85210 A2 2.13870 0.00002 0.00000 0.00003 0.00003 2.13874 A3 2.29212 0.00004 0.00000 0.00017 0.00018 2.29230 A4 1.93142 0.00034 0.00000 0.00079 0.00080 1.93221 A5 1.85188 -0.00023 0.00000 0.00002 0.00001 1.85189 A6 2.13777 0.00011 0.00000 0.00049 0.00049 2.13826 A7 2.29341 0.00012 0.00000 -0.00042 -0.00042 2.29299 A8 1.88902 0.00004 0.00000 -0.00067 -0.00067 1.88835 A9 2.10721 0.00001 0.00000 -0.00347 -0.00348 2.10373 A10 1.63533 -0.00005 0.00000 0.00990 0.00996 1.64529 A11 2.21352 -0.00013 0.00000 0.00134 0.00132 2.21485 A12 1.87801 0.00029 0.00000 0.00048 0.00035 1.87835 A13 1.56269 -0.00004 0.00000 -0.00282 -0.00275 1.55994 A14 1.88728 -0.00009 0.00000 0.00050 0.00052 1.88779 A15 2.10331 -0.00001 0.00000 -0.00030 -0.00030 2.10301 A16 1.66144 0.00010 0.00000 -0.01046 -0.01041 1.65104 A17 2.21347 0.00007 0.00000 0.00117 0.00115 2.21462 A18 1.87752 0.00006 0.00000 0.00118 0.00105 1.87857 A19 1.55356 -0.00009 0.00000 0.00460 0.00465 1.55821 A20 2.07563 -0.00026 0.00000 -0.00131 -0.00137 2.07426 A21 2.09556 0.00015 0.00000 -0.00052 -0.00051 2.09505 A22 2.08643 0.00006 0.00000 -0.00034 -0.00033 2.08610 A23 1.70954 0.00036 0.00000 -0.00070 -0.00071 1.70883 A24 1.71502 0.00015 0.00000 0.00169 0.00173 1.71675 A25 1.64086 -0.00046 0.00000 -0.00187 -0.00191 1.63895 A26 2.08090 -0.00041 0.00000 -0.00080 -0.00079 2.08011 A27 2.09293 0.00029 0.00000 0.00336 0.00333 2.09626 A28 2.03795 0.00010 0.00000 -0.00219 -0.00216 2.03579 A29 1.70917 -0.00001 0.00000 -0.00019 -0.00021 1.70896 A30 1.71836 0.00012 0.00000 -0.00096 -0.00092 1.71744 A31 1.63858 -0.00020 0.00000 -0.00023 -0.00028 1.63830 A32 2.07881 0.00000 0.00000 0.00080 0.00080 2.07961 A33 2.09968 -0.00003 0.00000 -0.00166 -0.00168 2.09800 A34 2.03306 0.00006 0.00000 0.00140 0.00142 2.03449 A35 2.07538 -0.00048 0.00000 -0.00053 -0.00058 2.07481 A36 2.08668 -0.00004 0.00000 -0.00060 -0.00059 2.08609 A37 2.09161 0.00055 0.00000 0.00311 0.00312 2.09472 A38 1.93107 0.00019 0.00000 0.00031 0.00035 1.93142 A39 1.86323 -0.00018 0.00000 0.00147 0.00150 1.86473 A40 1.96170 0.00044 0.00000 0.00178 0.00165 1.96336 A41 1.86394 0.00008 0.00000 -0.00046 -0.00049 1.86345 A42 1.94000 -0.00049 0.00000 -0.00227 -0.00224 1.93776 A43 1.89934 -0.00004 0.00000 -0.00080 -0.00076 1.89858 A44 1.96210 0.00004 0.00000 0.00089 0.00076 1.96286 A45 1.92737 0.00023 0.00000 0.00345 0.00349 1.93086 A46 1.86779 0.00002 0.00000 -0.00203 -0.00199 1.86580 A47 1.93941 -0.00021 0.00000 -0.00150 -0.00147 1.93794 A48 1.90023 -0.00008 0.00000 -0.00152 -0.00148 1.89876 A49 1.86257 0.00001 0.00000 0.00058 0.00056 1.86313 D1 -0.14879 0.00004 0.00000 0.00156 0.00159 -0.14720 D2 3.00183 -0.00001 0.00000 0.00217 0.00221 3.00404 D3 0.08714 -0.00007 0.00000 0.00097 0.00096 0.08810 D4 2.83898 -0.00011 0.00000 0.00447 0.00446 2.84344 D5 -1.83994 -0.00016 0.00000 0.00360 0.00369 -1.83625 D6 -3.06458 -0.00003 0.00000 0.00028 0.00025 -3.06432 D7 -0.31274 -0.00006 0.00000 0.00378 0.00376 -0.30898 D8 1.29153 -0.00011 0.00000 0.00291 0.00299 1.29452 D9 0.15040 -0.00003 0.00000 -0.00337 -0.00340 0.14700 D10 -3.00628 0.00024 0.00000 0.00251 0.00246 -3.00382 D11 -0.09156 0.00001 0.00000 0.00401 0.00403 -0.08754 D12 -2.85690 0.00023 0.00000 0.01044 0.01042 -2.84649 D13 1.82651 0.00031 0.00000 0.00810 0.00801 1.83452 D14 3.06700 -0.00030 0.00000 -0.00260 -0.00257 3.06443 D15 0.30166 -0.00008 0.00000 0.00382 0.00382 0.30548 D16 -1.29811 0.00000 0.00000 0.00148 0.00141 -1.29670 D17 0.00274 0.00004 0.00000 -0.00306 -0.00306 -0.00032 D18 -2.71756 0.00011 0.00000 -0.00641 -0.00643 -2.72399 D19 1.77861 0.00014 0.00000 -0.01414 -0.01412 1.76449 D20 2.73875 -0.00015 0.00000 -0.01136 -0.01135 2.72740 D21 0.01844 -0.00008 0.00000 -0.01471 -0.01471 0.00373 D22 -1.76857 -0.00005 0.00000 -0.02244 -0.02241 -1.79098 D23 -1.74471 -0.00003 0.00000 -0.01408 -0.01410 -1.75881 D24 1.81817 0.00004 0.00000 -0.01742 -0.01747 1.80070 D25 0.03116 0.00007 0.00000 -0.02515 -0.02516 0.00600 D26 -0.97498 0.00044 0.00000 0.02094 0.02092 -0.95406 D27 1.14087 0.00014 0.00000 0.02035 0.02035 1.16121 D28 -3.08633 0.00017 0.00000 0.01800 0.01802 -3.06830 D29 0.95279 0.00052 0.00000 0.02390 0.02391 0.97670 D30 3.06863 0.00022 0.00000 0.02331 0.02334 3.09197 D31 -1.15856 0.00025 0.00000 0.02097 0.02101 -1.13755 D32 -3.08284 0.00043 0.00000 0.02433 0.02432 -3.05852 D33 -0.96700 0.00013 0.00000 0.02374 0.02374 -0.94325 D34 1.08900 0.00017 0.00000 0.02139 0.02142 1.11042 D35 0.92696 -0.00005 0.00000 0.01842 0.01843 0.94540 D36 -1.18745 -0.00008 0.00000 0.01788 0.01788 -1.16957 D37 3.04468 -0.00012 0.00000 0.01665 0.01662 3.06131 D38 -1.00845 0.00000 0.00000 0.02154 0.02153 -0.98692 D39 -3.12287 -0.00004 0.00000 0.02100 0.02098 -3.10189 D40 1.10927 -0.00008 0.00000 0.01976 0.01972 1.12899 D41 3.03097 -0.00006 0.00000 0.01821 0.01821 3.04918 D42 0.91655 -0.00009 0.00000 0.01767 0.01766 0.93421 D43 -1.13450 -0.00013 0.00000 0.01644 0.01640 -1.11810 D44 -1.13466 0.00035 0.00000 0.00455 0.00461 -1.13005 D45 -2.95238 0.00007 0.00000 0.00322 0.00324 -2.94914 D46 0.59875 0.00010 0.00000 0.00272 0.00272 0.60147 D47 1.76495 0.00010 0.00000 -0.00559 -0.00554 1.75940 D48 -0.05277 -0.00018 0.00000 -0.00692 -0.00692 -0.05969 D49 -2.78482 -0.00015 0.00000 -0.00742 -0.00744 -2.79226 D50 0.01776 -0.00025 0.00000 -0.01573 -0.01571 0.00205 D51 2.90046 -0.00003 0.00000 -0.00673 -0.00674 2.89371 D52 -2.88313 -0.00001 0.00000 -0.00562 -0.00559 -2.88872 D53 -0.00044 0.00020 0.00000 0.00338 0.00339 0.00295 D54 -0.99975 0.00008 0.00000 0.01950 0.01948 -0.98027 D55 -3.02157 -0.00001 0.00000 0.01907 0.01903 -3.00255 D56 1.18040 -0.00010 0.00000 0.01808 0.01804 1.19844 D57 -2.77225 -0.00012 0.00000 0.02081 0.02084 -2.75141 D58 1.48912 -0.00021 0.00000 0.02038 0.02038 1.50950 D59 -0.59210 -0.00030 0.00000 0.01939 0.01939 -0.57270 D60 0.76910 0.00002 0.00000 0.02005 0.02006 0.78916 D61 -1.25272 -0.00006 0.00000 0.01961 0.01961 -1.23311 D62 2.94926 -0.00015 0.00000 0.01863 0.01862 2.96787 D63 1.12695 0.00000 0.00000 0.00512 0.00507 1.13202 D64 -1.75500 -0.00013 0.00000 -0.00334 -0.00338 -1.75838 D65 2.94778 0.00013 0.00000 0.00410 0.00409 2.95187 D66 0.06583 0.00001 0.00000 -0.00436 -0.00436 0.06147 D67 -0.60514 0.00024 0.00000 0.00591 0.00592 -0.59922 D68 2.79610 0.00012 0.00000 -0.00256 -0.00253 2.79357 D69 -1.23225 0.00010 0.00000 0.01834 0.01838 -1.21387 D70 0.94461 0.00003 0.00000 0.01966 0.01968 0.96429 D71 2.96545 0.00017 0.00000 0.02100 0.02104 2.98649 D72 0.53970 -0.00003 0.00000 0.01766 0.01765 0.55735 D73 2.71656 -0.00011 0.00000 0.01898 0.01895 2.73551 D74 -1.54578 0.00003 0.00000 0.02032 0.02031 -1.52547 D75 -3.00284 0.00006 0.00000 0.01931 0.01932 -2.98352 D76 -0.82598 -0.00001 0.00000 0.02063 0.02062 -0.80536 D77 1.19486 0.00013 0.00000 0.02197 0.02198 1.21684 D78 0.03800 -0.00010 0.00000 -0.02813 -0.02814 0.00987 D79 -2.13222 -0.00027 0.00000 -0.03219 -0.03218 -2.16439 D80 2.10448 -0.00011 0.00000 -0.03110 -0.03111 2.07337 D81 2.21324 0.00010 0.00000 -0.02812 -0.02815 2.18510 D82 0.04302 -0.00007 0.00000 -0.03219 -0.03219 0.01084 D83 -2.00346 0.00009 0.00000 -0.03110 -0.03112 -2.03458 D84 -2.02198 -0.00012 0.00000 -0.03051 -0.03051 -2.05249 D85 2.09098 -0.00029 0.00000 -0.03457 -0.03455 2.05643 D86 0.04449 -0.00013 0.00000 -0.03348 -0.03348 0.01101 Item Value Threshold Converged? Maximum Force 0.003548 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.062327 0.001800 NO RMS Displacement 0.017156 0.001200 NO Predicted change in Energy=-6.504238D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586125 1.155379 -0.195593 2 8 0 -2.116585 0.008029 0.392170 3 6 0 -1.606364 -1.138498 -0.215954 4 6 0 -0.532000 -0.678035 -1.124423 5 6 0 -0.519435 0.692064 -1.112315 6 1 0 -0.166745 -1.314122 -1.896661 7 1 0 -0.145243 1.334755 -1.874783 8 8 0 -2.018743 -2.229944 0.026910 9 8 0 -1.978509 2.249773 0.066258 10 6 0 0.740688 -0.719974 1.342092 11 6 0 1.120035 -1.380772 0.202367 12 6 0 1.148793 1.339728 0.213144 13 6 0 0.756583 0.676649 1.348224 14 1 0 0.224302 -1.245933 2.120762 15 1 0 0.942927 -2.437322 0.126093 16 1 0 0.997533 2.401135 0.148559 17 1 0 0.254514 1.207342 2.133059 18 6 0 2.213103 -0.808330 -0.681534 19 1 0 2.132078 -1.195880 -1.688105 20 1 0 3.157694 -1.164686 -0.283999 21 6 0 2.224750 0.751599 -0.681646 22 1 0 2.138619 1.140465 -1.687360 23 1 0 3.178754 1.093990 -0.294665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394010 0.000000 3 C 2.294057 1.394513 0.000000 4 C 2.309830 2.298184 1.480405 0.000000 5 C 1.480834 2.298319 2.309943 1.370210 0.000000 6 H 3.317637 3.284618 2.219938 1.065068 2.182744 7 H 2.219910 3.284124 3.317163 2.182647 1.065096 8 O 3.420099 2.269694 1.191761 2.438112 3.476189 9 O 1.191733 2.269515 3.420309 3.475942 2.438112 10 C 3.360875 3.097797 2.848037 2.775822 3.099335 11 C 3.730112 3.527109 2.768923 2.232360 2.951762 12 C 2.771431 3.531029 3.730498 2.947121 2.226948 13 C 2.846197 3.100998 3.365253 3.099936 2.771771 14 H 3.795978 3.168628 2.970374 3.380197 3.842105 15 H 4.405348 3.925704 2.881462 2.614248 3.669498 16 H 2.888882 3.934976 4.409325 3.666231 2.609966 17 H 2.968716 3.176658 3.805744 3.845054 3.375939 18 C 4.304234 4.534918 3.861878 2.783652 3.146985 19 H 4.645540 4.881401 4.018266 2.771860 3.305508 20 H 5.281509 5.445226 4.764615 3.815361 4.201774 21 C 3.862907 4.533560 4.297297 3.136810 2.778411 22 H 4.012394 4.869663 4.624241 3.279641 2.756263 23 H 4.766304 5.449006 5.280866 4.195029 3.808765 6 7 8 9 10 6 H 0.000000 7 H 2.649055 0.000000 8 O 2.822898 4.453484 0.000000 9 O 4.453862 2.822369 4.480070 0.000000 10 C 3.415548 3.918555 3.409424 4.223882 0.000000 11 C 2.462959 3.645486 3.256348 4.774972 1.370960 12 C 3.636598 2.456419 4.776036 3.260334 2.383998 13 C 3.917268 3.410890 4.230436 3.405714 1.396727 14 H 4.036987 4.770839 3.222382 4.614469 1.072201 15 H 2.566025 4.406380 2.970578 5.523335 2.113963 16 H 4.397910 2.556760 5.528075 2.981026 3.351390 17 H 4.772199 4.029744 4.628012 3.216321 2.139284 18 C 2.719565 3.402713 4.520110 5.242213 2.504172 19 H 2.311290 3.409568 4.608674 5.643336 3.368167 20 H 3.697960 4.437025 5.294047 6.177523 2.946839 21 C 3.385663 2.716710 5.234394 4.524519 2.909207 22 H 3.373946 2.299761 5.619789 4.610475 3.820082 23 H 4.422415 3.688319 6.177857 5.297496 3.451609 11 12 13 14 15 11 C 0.000000 12 C 2.720673 0.000000 13 C 2.382869 1.371827 0.000000 14 H 2.121499 3.343551 2.139267 0.000000 15 H 1.074004 3.783658 3.350395 2.431982 0.000000 16 H 3.784273 1.074075 2.114499 4.217651 4.838818 17 H 3.342907 2.122106 1.072228 2.453492 4.217274 18 C 1.517817 2.558781 2.906292 3.464057 2.217932 19 H 2.152278 3.318268 3.823303 4.260232 2.499314 20 H 2.106015 3.248834 3.438022 3.793977 2.587078 21 C 2.559078 1.517969 2.506293 3.980631 3.530543 22 H 3.311377 2.152063 3.367479 4.884803 4.185553 23 H 3.257270 2.106893 2.956377 4.476417 4.200729 16 17 18 19 20 16 H 0.000000 17 H 2.432172 0.000000 18 C 3.530911 3.977554 0.000000 19 H 4.195122 4.888968 1.081640 0.000000 20 H 4.191477 4.460620 1.085023 1.739073 0.000000 21 C 2.217266 3.465847 1.559973 2.194134 2.168100 22 H 2.502392 4.260273 2.194319 2.336355 2.884729 23 H 2.581240 3.802350 2.168172 2.877622 2.258799 21 22 23 21 C 0.000000 22 H 1.081710 0.000000 23 H 1.084947 1.738862 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457982 -1.144744 -0.220582 2 8 0 2.002484 0.003908 0.351589 3 6 0 1.452815 1.149305 -0.223386 4 6 0 0.343032 0.683908 -1.085585 5 6 0 0.345639 -0.686299 -1.083942 6 1 0 -0.063888 1.321746 -1.835217 7 1 0 -0.056130 -1.327297 -1.833696 8 8 0 1.864203 2.243362 0.009190 9 8 0 1.873565 -2.236695 0.014286 10 6 0 -0.815996 0.693197 1.436667 11 6 0 -1.254048 1.358363 0.320784 12 6 0 -1.253282 -1.362292 0.310971 13 6 0 -0.816706 -0.703523 1.432280 14 1 0 -0.270206 1.218918 2.195182 15 1 0 -1.091883 2.417347 0.245015 16 1 0 -1.093825 -2.421450 0.231016 17 1 0 -0.273671 -1.234563 2.189103 18 6 0 -2.380199 0.780606 -0.516921 19 1 0 -2.349388 1.176615 -1.522988 20 1 0 -3.309383 1.123522 -0.073862 21 6 0 -2.375209 -0.779311 -0.529053 22 1 0 -2.330983 -1.159599 -1.540745 23 1 0 -3.306830 -1.135103 -0.101731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365401 0.8951595 0.6725885 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6954894801 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004181 -0.000058 0.000150 Ang= 0.48 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610364234 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0019 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 -0.000048874 -0.000017463 0.000025245 2 8 0.000033245 -0.000047813 -0.000043166 3 6 -0.000150445 0.000091672 0.000010359 4 6 0.000220886 -0.000313066 0.000043553 5 6 0.000087157 0.000177454 -0.000036356 6 1 -0.000046674 -0.000055527 0.000006193 7 1 -0.000073202 0.000038809 -0.000009920 8 8 0.000028982 0.000024864 0.000016253 9 8 0.000002411 -0.000015164 0.000022643 10 6 -0.000010962 0.000701424 -0.000213123 11 6 -0.000166025 0.000215931 -0.000129365 12 6 -0.000371345 -0.000421550 0.000425334 13 6 0.000495175 -0.000330083 -0.000454793 14 1 0.000030916 0.000056357 0.000020387 15 1 0.000063892 -0.000009748 0.000023090 16 1 -0.000003624 -0.000021313 0.000054292 17 1 0.000003156 -0.000022369 -0.000052836 18 6 -0.000022157 -0.000065730 0.000033658 19 1 -0.000022241 -0.000079430 0.000016586 20 1 -0.000042208 -0.000024342 0.000011933 21 6 -0.000028909 0.000035488 0.000112264 22 1 0.000039784 0.000084366 0.000052369 23 1 -0.000018940 -0.000002770 0.000065399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701424 RMS 0.000169903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000704882 RMS 0.000095064 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 14 15 16 17 19 20 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05108 -0.00023 0.00486 0.01152 0.01777 Eigenvalues --- 0.01823 0.01945 0.02113 0.02264 0.02556 Eigenvalues --- 0.02763 0.02942 0.03113 0.03455 0.04444 Eigenvalues --- 0.04849 0.05025 0.05177 0.05437 0.06304 Eigenvalues --- 0.07049 0.07159 0.07423 0.07822 0.08304 Eigenvalues --- 0.08507 0.08927 0.09318 0.10629 0.11112 Eigenvalues --- 0.11162 0.12743 0.12868 0.14187 0.15416 Eigenvalues --- 0.15867 0.20059 0.20253 0.24113 0.24645 Eigenvalues --- 0.24789 0.25005 0.25641 0.28763 0.29368 Eigenvalues --- 0.30190 0.32225 0.35079 0.35511 0.35604 Eigenvalues --- 0.35780 0.35805 0.35817 0.35935 0.36026 Eigenvalues --- 0.36077 0.37112 0.37226 0.42662 0.58497 Eigenvalues --- 0.61510 1.10351 1.116981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R11 R9 R13 R7 D18 1 0.55622 0.53245 0.18722 -0.17013 -0.14426 R17 R12 D20 D46 D67 1 -0.14311 -0.13883 0.13409 -0.12843 0.12314 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07022 -0.00054 -0.00019 -0.05108 2 R2 -0.00045 0.00961 -0.00013 -0.00023 3 R3 -0.00018 -0.00892 -0.00004 0.00486 4 R4 0.07014 -0.00362 0.00001 0.01152 5 R5 -0.00027 0.01208 -0.00008 0.01777 6 R6 -0.00018 -0.00916 -0.00002 0.01823 7 R7 0.00075 -0.17013 0.00005 0.01945 8 R8 0.00125 -0.00106 -0.00005 0.02113 9 R9 -0.42175 0.53245 0.00001 0.02264 10 R10 0.00125 -0.00165 -0.00001 0.02556 11 R11 -0.40277 0.55622 -0.00009 0.02763 12 R12 0.00963 -0.13883 0.00010 0.02942 13 R13 -0.25324 0.18722 0.00014 0.03113 14 R14 -0.00009 0.00129 -0.00003 0.03455 15 R15 0.00043 -0.00063 0.00000 0.04444 16 R16 -0.01918 -0.00499 0.00000 0.04849 17 R17 0.01005 -0.14311 0.00004 0.05025 18 R18 0.00042 -0.00122 0.00003 0.05177 19 R19 -0.01795 -0.00407 0.00001 0.05437 20 R20 -0.00009 0.00118 0.00012 0.06304 21 R21 0.00018 0.00181 0.00004 0.07049 22 R22 -0.00026 -0.00047 0.00008 0.07159 23 R23 -0.07204 0.01943 0.00000 0.07423 24 R24 0.00018 0.00074 -0.00004 0.07822 25 R25 -0.00025 -0.00010 0.00002 0.08304 26 A1 -0.07497 0.00757 -0.00015 0.08507 27 A2 0.06436 -0.01514 0.00007 0.08927 28 A3 0.00953 0.00760 -0.00003 0.09318 29 A4 0.04440 -0.04407 -0.00001 0.10629 30 A5 -0.07468 0.00894 0.00002 0.11112 31 A6 0.06427 -0.01331 0.00007 0.11162 32 A7 0.00940 0.00454 -0.00006 0.12743 33 A8 0.03390 0.01642 -0.00006 0.12868 34 A9 -0.14008 0.01391 -0.00008 0.14187 35 A10 0.04233 -0.05325 0.00000 0.15416 36 A11 0.06449 0.02184 0.00006 0.15867 37 A12 0.02510 -0.00485 -0.00012 0.20059 38 A13 0.01451 -0.06602 0.00008 0.20253 39 A14 0.03436 0.01891 -0.00048 0.24113 40 A15 -0.14284 0.01401 -0.00003 0.24645 41 A16 0.03649 -0.06176 -0.00053 0.24789 42 A17 0.06614 0.02117 -0.00003 0.25005 43 A18 0.04166 -0.00862 -0.00015 0.25641 44 A19 0.00456 -0.05863 0.00042 0.28763 45 A20 0.05767 0.01134 0.00001 0.29368 46 A21 -0.00965 0.00687 0.00016 0.30190 47 A22 -0.05059 -0.01199 -0.00004 0.32225 48 A23 0.01947 -0.04746 -0.00055 0.35079 49 A24 0.03375 -0.02479 -0.00003 0.35511 50 A25 0.03109 -0.05581 -0.00020 0.35604 51 A26 0.05915 0.00503 0.00001 0.35780 52 A27 -0.12856 0.03638 0.00003 0.35805 53 A28 0.03464 0.00992 0.00000 0.35817 54 A29 0.01122 -0.04307 -0.00024 0.35935 55 A30 0.04949 -0.01958 -0.00003 0.36026 56 A31 0.02473 -0.06787 0.00016 0.36077 57 A32 0.05976 0.00279 -0.00003 0.37112 58 A33 -0.12992 0.03768 -0.00021 0.37226 59 A34 0.03503 0.01185 0.00002 0.42662 60 A35 0.05811 0.01249 -0.00004 0.58497 61 A36 -0.05058 -0.01321 -0.00017 0.61510 62 A37 -0.01015 0.00561 -0.00001 1.10351 63 A38 0.01872 0.00974 -0.00003 1.11698 64 A39 0.01606 -0.01350 0.000001000.00000 65 A40 0.01920 0.01779 0.000001000.00000 66 A41 -0.00132 0.00080 0.000001000.00000 67 A42 -0.04086 -0.00378 0.000001000.00000 68 A43 -0.01114 -0.01283 0.000001000.00000 69 A44 0.02053 0.01585 0.000001000.00000 70 A45 0.01815 0.00813 0.000001000.00000 71 A46 0.01580 -0.00756 0.000001000.00000 72 A47 -0.04114 -0.00622 0.000001000.00000 73 A48 -0.01164 -0.01155 0.000001000.00000 74 A49 -0.00111 0.00001 0.000001000.00000 75 D1 -0.21906 0.04772 0.000001000.00000 76 D2 -0.11614 0.04553 0.000001000.00000 77 D3 0.12858 -0.02296 0.000001000.00000 78 D4 0.05029 0.10925 0.000001000.00000 79 D5 0.06296 0.00580 0.000001000.00000 80 D6 0.01338 -0.02069 0.000001000.00000 81 D7 -0.06492 0.11153 0.000001000.00000 82 D8 -0.05225 0.00808 0.000001000.00000 83 D9 0.21887 -0.04956 0.000001000.00000 84 D10 0.11662 -0.03297 0.000001000.00000 85 D11 -0.12795 0.02820 0.000001000.00000 86 D12 -0.04937 -0.10096 0.000001000.00000 87 D13 -0.07830 0.00619 0.000001000.00000 88 D14 -0.01338 0.00969 0.000001000.00000 89 D15 0.06520 -0.11948 0.000001000.00000 90 D16 0.03627 -0.01232 0.000001000.00000 91 D17 -0.00038 -0.00328 0.000001000.00000 92 D18 0.14452 -0.14426 0.000001000.00000 93 D19 0.07043 -0.06863 0.000001000.00000 94 D20 -0.14370 0.13409 0.000001000.00000 95 D21 0.00119 -0.00690 0.000001000.00000 96 D22 -0.07289 0.06873 0.000001000.00000 97 D23 -0.07083 0.05200 0.000001000.00000 98 D24 0.07407 -0.08898 0.000001000.00000 99 D25 -0.00001 -0.01335 0.000001000.00000 100 D26 -0.13978 0.02617 0.000001000.00000 101 D27 -0.06470 0.01302 0.000001000.00000 102 D28 -0.01781 0.00809 0.000001000.00000 103 D29 -0.08302 0.02317 0.000001000.00000 104 D30 -0.00794 0.01003 0.000001000.00000 105 D31 0.03895 0.00509 0.000001000.00000 106 D32 -0.00174 0.01918 0.000001000.00000 107 D33 0.07334 0.00604 0.000001000.00000 108 D34 0.12023 0.00111 0.000001000.00000 109 D35 0.14489 -0.00278 0.000001000.00000 110 D36 0.06729 0.01030 0.000001000.00000 111 D37 0.01888 0.01489 0.000001000.00000 112 D38 0.08605 0.00163 0.000001000.00000 113 D39 0.00844 0.01471 0.000001000.00000 114 D40 -0.03996 0.01931 0.000001000.00000 115 D41 0.00310 0.00422 0.000001000.00000 116 D42 -0.07450 0.01730 0.000001000.00000 117 D43 -0.12291 0.02189 0.000001000.00000 118 D44 0.06794 -0.04219 0.000001000.00000 119 D45 -0.00066 0.01464 0.000001000.00000 120 D46 0.08631 -0.12843 0.000001000.00000 121 D47 0.04921 -0.01625 0.000001000.00000 122 D48 -0.01939 0.04059 0.000001000.00000 123 D49 0.06758 -0.10248 0.000001000.00000 124 D50 0.00054 0.00574 0.000001000.00000 125 D51 -0.01245 0.02832 0.000001000.00000 126 D52 0.01325 -0.02282 0.000001000.00000 127 D53 0.00027 -0.00024 0.000001000.00000 128 D54 -0.02206 0.01409 0.000001000.00000 129 D55 -0.03930 0.01573 0.000001000.00000 130 D56 -0.04710 0.02988 0.000001000.00000 131 D57 -0.03959 0.09664 0.000001000.00000 132 D58 -0.05683 0.09828 0.000001000.00000 133 D59 -0.06464 0.11243 0.000001000.00000 134 D60 0.03839 -0.04159 0.000001000.00000 135 D61 0.02115 -0.03995 0.000001000.00000 136 D62 0.01335 -0.02580 0.000001000.00000 137 D63 -0.08163 0.02549 0.000001000.00000 138 D64 -0.06273 0.00555 0.000001000.00000 139 D65 0.00068 -0.02313 0.000001000.00000 140 D66 0.01958 -0.04307 0.000001000.00000 141 D67 -0.08716 0.12314 0.000001000.00000 142 D68 -0.06826 0.10320 0.000001000.00000 143 D69 0.06209 -0.03532 0.000001000.00000 144 D70 0.03721 -0.02544 0.000001000.00000 145 D71 0.05427 -0.02547 0.000001000.00000 146 D72 0.06595 -0.12000 0.000001000.00000 147 D73 0.04107 -0.11012 0.000001000.00000 148 D74 0.05813 -0.11015 0.000001000.00000 149 D75 -0.01277 0.02035 0.000001000.00000 150 D76 -0.03765 0.03023 0.000001000.00000 151 D77 -0.02059 0.03020 0.000001000.00000 152 D78 -0.00057 0.00683 0.000001000.00000 153 D79 -0.00835 -0.01104 0.000001000.00000 154 D80 0.02394 -0.00044 0.000001000.00000 155 D81 0.00716 0.03015 0.000001000.00000 156 D82 -0.00062 0.01228 0.000001000.00000 157 D83 0.03167 0.02288 0.000001000.00000 158 D84 -0.02491 0.02114 0.000001000.00000 159 D85 -0.03269 0.00327 0.000001000.00000 160 D86 -0.00040 0.01387 0.000001000.00000 RFO step: Lambda0=6.929726946D-07 Lambda=-2.91944101D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07515596 RMS(Int)= 0.00255869 Iteration 2 RMS(Cart)= 0.00348756 RMS(Int)= 0.00070057 Iteration 3 RMS(Cart)= 0.00000567 RMS(Int)= 0.00070055 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63430 -0.00005 0.00000 0.00005 0.00028 2.63458 R2 2.79837 0.00005 0.00000 0.00004 0.00003 2.79840 R3 2.25205 -0.00001 0.00000 0.00033 0.00033 2.25238 R4 2.63525 -0.00010 0.00000 -0.00472 -0.00455 2.63070 R5 2.79756 0.00006 0.00000 0.00623 0.00609 2.80365 R6 2.25210 -0.00003 0.00000 -0.00072 -0.00072 2.25138 R7 2.58932 0.00018 0.00000 0.00484 0.00405 2.59337 R8 2.01269 0.00001 0.00000 0.00056 0.00056 2.01325 R9 4.21855 -0.00015 0.00000 -0.02057 -0.02072 4.19783 R10 2.01274 0.00000 0.00000 -0.00007 -0.00007 2.01267 R11 4.20832 0.00002 0.00000 0.04079 0.04058 4.24890 R12 2.59074 -0.00011 0.00000 -0.00246 -0.00217 2.58856 R13 2.63943 -0.00065 0.00000 -0.01857 -0.01830 2.62113 R14 2.02617 -0.00003 0.00000 -0.00039 -0.00039 2.02577 R15 2.02957 0.00000 0.00000 0.00038 0.00038 2.02995 R16 2.86826 -0.00021 0.00000 -0.00402 -0.00400 2.86425 R17 2.59238 -0.00070 0.00000 -0.02642 -0.02643 2.56594 R18 2.02971 -0.00002 0.00000 -0.00118 -0.00118 2.02853 R19 2.86854 -0.00012 0.00000 -0.00642 -0.00620 2.86234 R20 2.02622 -0.00005 0.00000 -0.00126 -0.00126 2.02496 R21 2.04400 0.00001 0.00000 0.00053 0.00053 2.04453 R22 2.05040 -0.00002 0.00000 -0.00055 -0.00055 2.04985 R23 2.94792 0.00003 0.00000 0.00412 0.00442 2.95234 R24 2.04413 -0.00002 0.00000 -0.00111 -0.00111 2.04303 R25 2.05025 0.00001 0.00000 0.00082 0.00082 2.05108 A1 1.85210 0.00003 0.00000 -0.00003 -0.00027 1.85183 A2 2.13874 -0.00003 0.00000 -0.00079 -0.00068 2.13806 A3 2.29230 0.00001 0.00000 0.00088 0.00099 2.29329 A4 1.93221 0.00003 0.00000 -0.00003 0.00010 1.93231 A5 1.85189 0.00006 0.00000 0.00368 0.00325 1.85514 A6 2.13826 -0.00003 0.00000 0.00019 0.00038 2.13864 A7 2.29299 -0.00003 0.00000 -0.00393 -0.00372 2.28927 A8 1.88835 -0.00008 0.00000 -0.00552 -0.00509 1.88326 A9 2.10373 -0.00003 0.00000 -0.01078 -0.01078 2.09295 A10 1.64529 0.00008 0.00000 0.03708 0.03800 1.68328 A11 2.21485 0.00010 0.00000 0.01105 0.01069 2.22553 A12 1.87835 -0.00009 0.00000 -0.00913 -0.01141 1.86695 A13 1.55994 0.00001 0.00000 -0.01244 -0.01115 1.54879 A14 1.88779 -0.00004 0.00000 0.00150 0.00148 1.88927 A15 2.10301 -0.00003 0.00000 0.00036 0.00045 2.10346 A16 1.65104 0.00001 0.00000 -0.04594 -0.04455 1.60648 A17 2.21462 0.00007 0.00000 0.00557 0.00543 2.22005 A18 1.87857 -0.00007 0.00000 0.00380 0.00126 1.87982 A19 1.55821 0.00005 0.00000 0.01833 0.01903 1.57724 A20 2.07426 0.00010 0.00000 0.00735 0.00675 2.08101 A21 2.09505 0.00001 0.00000 -0.00229 -0.00205 2.09300 A22 2.08610 -0.00010 0.00000 -0.00295 -0.00269 2.08341 A23 1.70883 -0.00002 0.00000 -0.00639 -0.00633 1.70250 A24 1.71675 -0.00006 0.00000 0.01143 0.01213 1.72888 A25 1.63895 0.00015 0.00000 -0.00165 -0.00266 1.63630 A26 2.08011 0.00009 0.00000 0.00117 0.00118 2.08128 A27 2.09626 -0.00011 0.00000 0.00787 0.00716 2.10341 A28 2.03579 -0.00001 0.00000 -0.01032 -0.00949 2.02630 A29 1.70896 0.00004 0.00000 0.01210 0.01215 1.72111 A30 1.71744 -0.00002 0.00000 -0.00379 -0.00319 1.71424 A31 1.63830 0.00006 0.00000 0.00864 0.00791 1.64622 A32 2.07961 0.00000 0.00000 0.00008 0.00022 2.07983 A33 2.09800 -0.00004 0.00000 -0.01586 -0.01678 2.08122 A34 2.03449 0.00001 0.00000 0.00888 0.00959 2.04407 A35 2.07481 0.00014 0.00000 0.00148 0.00061 2.07542 A36 2.08609 -0.00007 0.00000 -0.00285 -0.00246 2.08363 A37 2.09472 -0.00008 0.00000 0.00067 0.00111 2.09583 A38 1.93142 -0.00001 0.00000 -0.00340 -0.00244 1.92898 A39 1.86473 0.00001 0.00000 -0.00058 0.00033 1.86506 A40 1.96336 -0.00013 0.00000 -0.00383 -0.00687 1.95648 A41 1.86345 -0.00002 0.00000 -0.00358 -0.00407 1.85938 A42 1.93776 0.00014 0.00000 0.01252 0.01319 1.95095 A43 1.89858 0.00001 0.00000 -0.00167 -0.00056 1.89802 A44 1.96286 -0.00002 0.00000 -0.00024 -0.00329 1.95957 A45 1.93086 -0.00001 0.00000 0.00252 0.00359 1.93445 A46 1.86580 -0.00004 0.00000 -0.01118 -0.01041 1.85539 A47 1.93794 0.00006 0.00000 0.00688 0.00758 1.94552 A48 1.89876 0.00001 0.00000 -0.00050 0.00053 1.89928 A49 1.86313 -0.00001 0.00000 0.00184 0.00137 1.86451 D1 -0.14720 0.00002 0.00000 -0.00822 -0.00772 -0.15492 D2 3.00404 0.00003 0.00000 -0.01329 -0.01259 2.99145 D3 0.08810 -0.00002 0.00000 0.01762 0.01735 0.10545 D4 2.84344 -0.00001 0.00000 0.03647 0.03642 2.87986 D5 -1.83625 0.00005 0.00000 0.03066 0.03225 -1.80400 D6 -3.06432 -0.00003 0.00000 0.02329 0.02281 -3.04152 D7 -0.30898 -0.00002 0.00000 0.04214 0.04188 -0.26711 D8 1.29452 0.00004 0.00000 0.03634 0.03771 1.33222 D9 0.14700 -0.00001 0.00000 -0.00331 -0.00384 0.14316 D10 -3.00382 -0.00004 0.00000 -0.00961 -0.01040 -3.01422 D11 -0.08754 0.00000 0.00000 0.01482 0.01511 -0.07243 D12 -2.84649 -0.00002 0.00000 0.02440 0.02430 -2.82218 D13 1.83452 -0.00008 0.00000 0.01793 0.01623 1.85074 D14 3.06443 0.00004 0.00000 0.02186 0.02242 3.08684 D15 0.30548 0.00002 0.00000 0.03144 0.03161 0.33709 D16 -1.29670 -0.00004 0.00000 0.02497 0.02354 -1.27317 D17 -0.00032 0.00001 0.00000 -0.01991 -0.01988 -0.02020 D18 -2.72399 0.00003 0.00000 -0.03873 -0.03908 -2.76307 D19 1.76449 -0.00002 0.00000 -0.06936 -0.06869 1.69580 D20 2.72740 -0.00001 0.00000 -0.03681 -0.03647 2.69092 D21 0.00373 0.00001 0.00000 -0.05563 -0.05567 -0.05194 D22 -1.79098 -0.00004 0.00000 -0.08626 -0.08528 -1.87626 D23 -1.75881 -0.00001 0.00000 -0.05575 -0.05595 -1.81476 D24 1.80070 0.00000 0.00000 -0.07456 -0.07514 1.72556 D25 0.00600 -0.00004 0.00000 -0.10519 -0.10475 -0.09876 D26 -0.95406 -0.00008 0.00000 0.07884 0.07885 -0.87521 D27 1.16121 0.00000 0.00000 0.08130 0.08147 1.24269 D28 -3.06830 0.00001 0.00000 0.07218 0.07309 -2.99522 D29 0.97670 -0.00015 0.00000 0.08475 0.08492 1.06161 D30 3.09197 -0.00007 0.00000 0.08720 0.08754 -3.10368 D31 -1.13755 -0.00006 0.00000 0.07809 0.07915 -1.05840 D32 -3.05852 -0.00005 0.00000 0.08949 0.08943 -2.96909 D33 -0.94325 0.00002 0.00000 0.09194 0.09206 -0.85119 D34 1.11042 0.00003 0.00000 0.08282 0.08367 1.19409 D35 0.94540 0.00003 0.00000 0.08040 0.08068 1.02607 D36 -1.16957 0.00002 0.00000 0.07815 0.07813 -1.09144 D37 3.06131 0.00000 0.00000 0.06791 0.06722 3.12853 D38 -0.98692 0.00007 0.00000 0.09502 0.09497 -0.89195 D39 -3.10189 0.00007 0.00000 0.09278 0.09243 -3.00946 D40 1.12899 0.00005 0.00000 0.08253 0.08152 1.21051 D41 3.04918 0.00000 0.00000 0.08082 0.08101 3.13019 D42 0.93421 -0.00001 0.00000 0.07858 0.07847 1.01268 D43 -1.11810 -0.00002 0.00000 0.06834 0.06756 -1.05054 D44 -1.13005 -0.00009 0.00000 -0.00674 -0.00592 -1.13597 D45 -2.94914 -0.00003 0.00000 -0.01665 -0.01669 -2.96584 D46 0.60147 0.00005 0.00000 -0.01073 -0.01129 0.59018 D47 1.75940 -0.00006 0.00000 0.00219 0.00290 1.76230 D48 -0.05969 0.00000 0.00000 -0.00773 -0.00787 -0.06756 D49 -2.79226 0.00007 0.00000 -0.00180 -0.00247 -2.79474 D50 0.00205 0.00004 0.00000 -0.02952 -0.02962 -0.02757 D51 2.89371 0.00000 0.00000 -0.03255 -0.03272 2.86099 D52 -2.88872 -0.00001 0.00000 -0.03849 -0.03847 -2.92719 D53 0.00295 -0.00004 0.00000 -0.04152 -0.04158 -0.03863 D54 -0.98027 0.00001 0.00000 0.08770 0.08746 -0.89281 D55 -3.00255 0.00003 0.00000 0.09405 0.09336 -2.90919 D56 1.19844 0.00008 0.00000 0.09870 0.09779 1.29623 D57 -2.75141 -0.00003 0.00000 0.09470 0.09519 -2.65623 D58 1.50950 -0.00001 0.00000 0.10106 0.10109 1.61058 D59 -0.57270 0.00004 0.00000 0.10570 0.10552 -0.46718 D60 0.78916 0.00002 0.00000 0.09801 0.09815 0.88731 D61 -1.23311 0.00004 0.00000 0.10436 0.10405 -1.12906 D62 2.96787 0.00009 0.00000 0.10901 0.10848 3.07635 D63 1.13202 -0.00001 0.00000 -0.00686 -0.00769 1.12433 D64 -1.75838 0.00002 0.00000 -0.00329 -0.00404 -1.76242 D65 2.95187 -0.00001 0.00000 -0.00390 -0.00395 2.94792 D66 0.06147 0.00003 0.00000 -0.00034 -0.00030 0.06117 D67 -0.59922 -0.00010 0.00000 -0.02074 -0.02025 -0.61947 D68 2.79357 -0.00006 0.00000 -0.01717 -0.01660 2.77697 D69 -1.21387 -0.00003 0.00000 0.09400 0.09485 -1.11902 D70 0.96429 0.00003 0.00000 0.10479 0.10512 1.06940 D71 2.98649 -0.00001 0.00000 0.10196 0.10272 3.08921 D72 0.55735 0.00005 0.00000 0.11046 0.11052 0.66787 D73 2.73551 0.00011 0.00000 0.12126 0.12079 2.85629 D74 -1.52547 0.00007 0.00000 0.11843 0.11839 -1.40708 D75 -2.98352 -0.00004 0.00000 0.09225 0.09259 -2.89093 D76 -0.80536 0.00002 0.00000 0.10304 0.10285 -0.70251 D77 1.21684 -0.00002 0.00000 0.10021 0.10045 1.31730 D78 0.00987 0.00001 0.00000 -0.13912 -0.13893 -0.12906 D79 -2.16439 -0.00001 0.00000 -0.14754 -0.14702 -2.31141 D80 2.07337 -0.00004 0.00000 -0.15347 -0.15345 1.91992 D81 2.18510 0.00000 0.00000 -0.13687 -0.13722 2.04788 D82 0.01084 -0.00001 0.00000 -0.14529 -0.14531 -0.13447 D83 -2.03458 -0.00005 0.00000 -0.15122 -0.15174 -2.18633 D84 -2.05249 0.00006 0.00000 -0.13499 -0.13483 -2.18732 D85 2.05643 0.00004 0.00000 -0.14340 -0.14292 1.91351 D86 0.01101 0.00001 0.00000 -0.14934 -0.14935 -0.13834 Item Value Threshold Converged? Maximum Force 0.000705 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.309758 0.001800 NO RMS Displacement 0.075172 0.001200 NO Predicted change in Energy=-1.528488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565356 1.179975 -0.267876 2 8 0 -2.111467 0.080650 0.393132 3 6 0 -1.628033 -1.108216 -0.146171 4 6 0 -0.553839 -0.727808 -1.096197 5 6 0 -0.507633 0.642545 -1.154048 6 1 0 -0.232660 -1.419736 -1.839892 7 1 0 -0.101829 1.240708 -1.936274 8 8 0 -2.050467 -2.175314 0.173564 9 8 0 -1.944915 2.294016 -0.079471 10 6 0 0.768780 -0.737957 1.324701 11 6 0 1.146478 -1.380689 0.175520 12 6 0 1.119551 1.331196 0.236434 13 6 0 0.740179 0.648609 1.347235 14 1 0 0.290331 -1.286565 2.111646 15 1 0 1.014537 -2.444177 0.101334 16 1 0 0.931871 2.386684 0.181464 17 1 0 0.209959 1.150870 2.131356 18 6 0 2.192470 -0.773248 -0.737857 19 1 0 2.036866 -1.094583 -1.759171 20 1 0 3.151290 -1.176445 -0.430049 21 6 0 2.241723 0.783919 -0.621174 22 1 0 2.245785 1.253765 -1.594856 23 1 0 3.167003 1.069217 -0.130748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394160 0.000000 3 C 2.292282 1.392106 0.000000 4 C 2.312772 2.301718 1.483627 0.000000 5 C 1.480848 2.298211 2.310038 1.372352 0.000000 6 H 3.317501 3.281383 2.216484 1.065366 2.190661 7 H 2.220170 3.287934 3.324336 2.187487 1.065061 8 O 3.418796 2.267444 1.191377 2.438742 3.476093 9 O 1.191910 2.269380 3.417609 3.478540 2.438822 10 C 3.415107 3.135883 2.836419 2.758654 3.111143 11 C 3.756014 3.577300 2.806357 2.221395 2.932116 12 C 2.736041 3.468126 3.694095 2.969114 2.248423 13 C 2.864686 3.060192 3.305318 3.088586 2.795261 14 H 3.897373 3.254413 2.968108 3.363791 3.875947 15 H 4.463926 4.028870 2.971401 2.615302 3.663445 16 H 2.809661 3.824199 4.344511 3.679648 2.626363 17 H 2.984779 3.091247 3.697136 3.811812 3.401060 18 C 4.261129 4.531242 3.880533 2.769962 3.077051 19 H 4.513710 4.818946 4.004177 2.699224 3.139787 20 H 5.275014 5.473073 4.788233 3.791176 4.149773 21 C 3.843895 4.524783 4.333683 3.213430 2.804086 22 H 4.036226 4.930917 4.762784 3.466005 2.854682 23 H 4.735641 5.395735 5.266291 4.243355 3.838247 6 7 8 9 10 6 H 0.000000 7 H 2.665402 0.000000 8 O 2.815907 4.462938 0.000000 9 O 4.452287 2.820308 4.477732 0.000000 10 C 3.388563 3.912421 3.367383 4.304498 0.000000 11 C 2.442423 3.590218 3.294221 4.808866 1.369810 12 C 3.702329 2.494117 4.727429 3.227657 2.364056 13 C 3.922021 3.441074 4.140018 3.457251 1.387044 14 H 3.988221 4.788169 3.166287 4.755826 1.071992 15 H 2.524547 4.356202 3.077622 5.589411 2.113814 16 H 4.464397 2.620422 5.450342 2.890081 3.331212 17 H 4.751288 4.080551 4.472804 3.292115 2.128530 18 C 2.741110 3.279640 4.560592 5.192258 2.506449 19 H 2.294120 3.171588 4.648627 5.491682 3.353429 20 H 3.673958 4.323671 5.331076 6.175623 2.991283 21 C 3.530430 2.725872 5.273667 4.483500 2.876125 22 H 3.653812 2.372347 5.774399 4.576076 3.830446 23 H 4.546842 3.738261 6.151552 5.256850 3.337017 11 12 13 14 15 11 C 0.000000 12 C 2.712703 0.000000 13 C 2.378244 1.357839 0.000000 14 H 2.119064 3.325162 2.128753 0.000000 15 H 1.074206 3.779249 3.345573 2.430204 0.000000 16 H 3.773485 1.073452 2.101588 4.198802 4.832232 17 H 3.333340 2.109645 1.071563 2.438839 4.206268 18 C 1.515698 2.555208 2.911775 3.464289 2.209925 19 H 2.148877 3.272356 3.790761 4.250937 2.515559 20 H 2.104210 3.295517 3.507566 3.828502 2.540714 21 C 2.553392 1.514687 2.479431 3.945015 3.528258 22 H 3.359026 2.151284 3.359905 4.900534 4.250624 23 H 3.190354 2.096549 2.872424 4.342037 4.126852 16 17 18 19 20 16 H 0.000000 17 H 2.418775 0.000000 18 C 3.524122 3.983085 0.000000 19 H 4.135976 4.849314 1.081919 0.000000 20 H 4.242129 4.541875 1.084735 1.736435 0.000000 21 C 2.220089 3.440806 1.562309 2.205849 2.169532 22 H 2.482979 4.247333 2.201380 2.363342 2.842998 23 H 2.613238 3.723962 2.170939 2.934451 2.265575 21 22 23 21 C 0.000000 22 H 1.081124 0.000000 23 H 1.085383 1.739630 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443709 -1.160259 -0.228059 2 8 0 1.998169 -0.023716 0.358905 3 6 0 1.469656 1.131804 -0.209785 4 6 0 0.361760 0.691803 -1.093027 5 6 0 0.338223 -0.680339 -1.088575 6 1 0 -0.004575 1.344483 -1.851191 7 1 0 -0.090644 -1.319399 -1.824802 8 8 0 1.886116 2.218894 0.043545 9 8 0 1.851608 -2.258407 -0.008195 10 6 0 -0.852719 0.788329 1.382028 11 6 0 -1.292495 1.372839 0.223873 12 6 0 -1.213101 -1.332817 0.402422 13 6 0 -0.797689 -0.595193 1.464058 14 1 0 -0.350172 1.379292 2.121876 15 1 0 -1.183511 2.433975 0.097258 16 1 0 -1.008675 -2.386486 0.385436 17 1 0 -0.224252 -1.053188 2.244863 18 6 0 -2.366436 0.708162 -0.614099 19 1 0 -2.261974 0.986091 -1.654480 20 1 0 -3.317984 1.108924 -0.281542 21 6 0 -2.381883 -0.842842 -0.427126 22 1 0 -2.420271 -1.355690 -1.378095 23 1 0 -3.279227 -1.121094 0.116386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2388978 0.8954831 0.6734311 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.2782232795 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.88D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.015156 0.001095 0.000068 Ang= 1.74 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609661960 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0018 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 0.000482203 -0.000090564 -0.001313310 2 8 -0.000472959 -0.000236692 0.000034685 3 6 0.001111482 -0.000490046 0.000618802 4 6 -0.000658207 0.002689183 0.000606024 5 6 -0.001234004 -0.001632990 0.000921887 6 1 0.000999518 0.000764808 -0.000155230 7 1 -0.000013497 -0.000313000 -0.000143107 8 8 -0.000507035 -0.000305920 -0.000390169 9 8 0.000366391 0.000101728 0.000369807 10 6 0.000488653 -0.008781867 0.003197255 11 6 -0.000024992 -0.001938793 -0.000367967 12 6 0.004222525 0.007348698 -0.008121396 13 6 -0.006039419 0.002497163 0.008522131 14 1 -0.000593540 -0.000629523 -0.000390569 15 1 -0.000853834 0.000104724 0.000205905 16 1 0.000276509 0.000371372 -0.000875482 17 1 -0.000047902 0.000069136 0.000878832 18 6 0.001244686 0.001315211 -0.000229977 19 1 0.000088172 0.001129033 -0.000357303 20 1 0.000473433 0.000452650 -0.000008926 21 6 0.000674187 -0.001068297 -0.001637221 22 1 -0.000230352 -0.000919057 -0.000785306 23 1 0.000247981 -0.000436954 -0.000579363 ------------------------------------------------------------------- Cartesian Forces: Max 0.008781867 RMS 0.002344546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011696431 RMS 0.001336420 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 25 31 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 --- -0.04808 -0.00578 0.00140 0.01155 0.01691 Eigenvalues --- 0.01817 0.01910 0.02158 0.02255 0.02539 Eigenvalues --- 0.02754 0.02961 0.03293 0.03466 0.04442 Eigenvalues --- 0.04853 0.05024 0.05176 0.05415 0.06376 Eigenvalues --- 0.07036 0.07143 0.07393 0.07791 0.08277 Eigenvalues --- 0.08488 0.08911 0.09214 0.10574 0.10964 Eigenvalues --- 0.11208 0.12745 0.12806 0.14211 0.15426 Eigenvalues --- 0.15862 0.20026 0.20254 0.24333 0.24589 Eigenvalues --- 0.25001 0.25518 0.25827 0.29302 0.29412 Eigenvalues --- 0.30290 0.32250 0.35369 0.35511 0.35692 Eigenvalues --- 0.35780 0.35805 0.35817 0.36014 0.36032 Eigenvalues --- 0.36240 0.37113 0.37323 0.42977 0.58505 Eigenvalues --- 0.61626 1.10351 1.117011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R13 R7 R17 1 0.54596 0.54221 0.18636 -0.15735 -0.14830 D18 R12 D20 D46 D67 1 -0.14320 -0.13840 0.13358 -0.13344 0.12111 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06941 -0.00243 0.00034 -0.04808 2 R2 -0.00171 0.01295 0.00112 -0.00578 3 R3 -0.00019 -0.00952 0.00091 0.00140 4 R4 0.07127 -0.00104 0.00019 0.01155 5 R5 0.00077 0.01078 0.00050 0.01691 6 R6 -0.00015 -0.00954 0.00005 0.01817 7 R7 0.00000 -0.15735 -0.00061 0.01910 8 R8 0.00124 -0.00089 0.00031 0.02158 9 R9 -0.41982 0.54596 -0.00005 0.02255 10 R10 0.00127 -0.00123 0.00009 0.02539 11 R11 -0.40625 0.54221 0.00029 0.02754 12 R12 0.01004 -0.13840 -0.00031 0.02961 13 R13 -0.25206 0.18636 0.00130 0.03293 14 R14 -0.00008 0.00123 0.00034 0.03466 15 R15 0.00042 -0.00075 0.00005 0.04442 16 R16 -0.01580 -0.00581 0.00009 0.04853 17 R17 0.01145 -0.14830 -0.00018 0.05024 18 R18 0.00048 -0.00120 -0.00031 0.05176 19 R19 -0.02081 -0.00150 -0.00015 0.05415 20 R20 -0.00004 0.00093 -0.00138 0.06376 21 R21 0.00016 0.00149 -0.00072 0.07036 22 R22 -0.00024 -0.00032 -0.00045 0.07143 23 R23 -0.07244 0.02143 -0.00018 0.07393 24 R24 0.00022 0.00079 -0.00002 0.07791 25 R25 -0.00029 -0.00012 -0.00012 0.08277 26 A1 -0.07659 0.01090 0.00174 0.08488 27 A2 0.06542 -0.01618 -0.00033 0.08911 28 A3 0.01065 0.00531 -0.00043 0.09214 29 A4 0.04430 -0.04343 0.00035 0.10574 30 A5 -0.07353 0.01046 -0.00071 0.10964 31 A6 0.06330 -0.01633 -0.00020 0.11208 32 A7 0.00848 0.00612 0.00108 0.12745 33 A8 0.03140 0.01607 0.00066 0.12806 34 A9 -0.13986 0.01602 -0.00104 0.14211 35 A10 0.04485 -0.05233 0.00012 0.15426 36 A11 0.06566 0.02226 -0.00050 0.15862 37 A12 0.02465 -0.00999 -0.00157 0.20026 38 A13 0.01501 -0.06318 -0.00092 0.20254 39 A14 0.03710 0.01470 0.00212 0.24333 40 A15 -0.14214 0.01484 -0.00006 0.24589 41 A16 0.03591 -0.05566 -0.00037 0.25001 42 A17 0.06427 0.02022 -0.00228 0.25518 43 A18 0.04160 -0.00732 0.00615 0.25827 44 A19 0.00399 -0.06038 -0.00508 0.29302 45 A20 0.05738 0.01209 0.00500 0.29412 46 A21 -0.00941 0.00826 -0.00344 0.30290 47 A22 -0.05041 -0.01243 0.00126 0.32250 48 A23 0.01954 -0.04841 -0.00565 0.35369 49 A24 0.03264 -0.02271 0.00022 0.35511 50 A25 0.03303 -0.06001 -0.00416 0.35692 51 A26 0.05966 0.00511 -0.00009 0.35780 52 A27 -0.12908 0.03663 -0.00044 0.35805 53 A28 0.03361 0.01135 -0.00015 0.35817 54 A29 0.01134 -0.04387 0.00228 0.36014 55 A30 0.04937 -0.02257 0.00158 0.36032 56 A31 0.02409 -0.06346 0.00818 0.36240 57 A32 0.05837 0.00041 0.00040 0.37113 58 A33 -0.12948 0.04098 0.00531 0.37323 59 A34 0.03480 0.01301 -0.00074 0.42977 60 A35 0.05812 0.01314 0.00054 0.58505 61 A36 -0.05055 -0.01229 0.00158 0.61626 62 A37 -0.01032 0.00544 0.00022 1.10351 63 A38 0.01935 0.00960 0.00022 1.11701 64 A39 0.01361 -0.01227 0.000001000.00000 65 A40 0.02230 0.01334 0.000001000.00000 66 A41 -0.00047 0.00120 0.000001000.00000 67 A42 -0.04295 -0.00474 0.000001000.00000 68 A43 -0.01102 -0.00857 0.000001000.00000 69 A44 0.01744 0.01905 0.000001000.00000 70 A45 0.01733 0.00431 0.000001000.00000 71 A46 0.01890 -0.00648 0.000001000.00000 72 A47 -0.03917 -0.01047 0.000001000.00000 73 A48 -0.01175 -0.00833 0.000001000.00000 74 A49 -0.00145 0.00091 0.000001000.00000 75 D1 -0.21759 0.05260 0.000001000.00000 76 D2 -0.11572 0.04778 0.000001000.00000 77 D3 0.12629 -0.02376 0.000001000.00000 78 D4 0.04493 0.10418 0.000001000.00000 79 D5 0.06331 0.00192 0.000001000.00000 80 D6 0.01193 -0.01842 0.000001000.00000 81 D7 -0.06943 0.10953 0.000001000.00000 82 D8 -0.05105 0.00726 0.000001000.00000 83 D9 0.21935 -0.05559 0.000001000.00000 84 D10 0.11589 -0.04096 0.000001000.00000 85 D11 -0.12945 0.03396 0.000001000.00000 86 D12 -0.05360 -0.09474 0.000001000.00000 87 D13 -0.07808 0.00686 0.000001000.00000 88 D14 -0.01416 0.01787 0.000001000.00000 89 D15 0.06169 -0.11083 0.000001000.00000 90 D16 0.03721 -0.00924 0.000001000.00000 91 D17 0.00055 -0.00583 0.000001000.00000 92 D18 0.14553 -0.14320 0.000001000.00000 93 D19 0.07020 -0.06530 0.000001000.00000 94 D20 -0.14384 0.13358 0.000001000.00000 95 D21 0.00114 -0.00379 0.000001000.00000 96 D22 -0.07419 0.07411 0.000001000.00000 97 D23 -0.07167 0.05056 0.000001000.00000 98 D24 0.07330 -0.08681 0.000001000.00000 99 D25 -0.00202 -0.00891 0.000001000.00000 100 D26 -0.14431 0.02977 0.000001000.00000 101 D27 -0.06860 0.01643 0.000001000.00000 102 D28 -0.02206 0.01175 0.000001000.00000 103 D29 -0.08818 0.02526 0.000001000.00000 104 D30 -0.01247 0.01192 0.000001000.00000 105 D31 0.03407 0.00724 0.000001000.00000 106 D32 -0.00701 0.02315 0.000001000.00000 107 D33 0.06870 0.00981 0.000001000.00000 108 D34 0.11525 0.00513 0.000001000.00000 109 D35 0.13984 -0.00163 0.000001000.00000 110 D36 0.06281 0.01538 0.000001000.00000 111 D37 0.01421 0.01872 0.000001000.00000 112 D38 0.08144 0.00352 0.000001000.00000 113 D39 0.00441 0.02053 0.000001000.00000 114 D40 -0.04419 0.02387 0.000001000.00000 115 D41 -0.00124 0.00890 0.000001000.00000 116 D42 -0.07827 0.02591 0.000001000.00000 117 D43 -0.12687 0.02925 0.000001000.00000 118 D44 0.06640 -0.04087 0.000001000.00000 119 D45 -0.00118 0.01424 0.000001000.00000 120 D46 0.08830 -0.13344 0.000001000.00000 121 D47 0.04806 -0.00585 0.000001000.00000 122 D48 -0.01952 0.04926 0.000001000.00000 123 D49 0.06996 -0.09841 0.000001000.00000 124 D50 0.00267 0.00711 0.000001000.00000 125 D51 -0.01083 0.03552 0.000001000.00000 126 D52 0.01524 -0.03062 0.000001000.00000 127 D53 0.00174 -0.00220 0.000001000.00000 128 D54 -0.02562 0.01877 0.000001000.00000 129 D55 -0.04264 0.01927 0.000001000.00000 130 D56 -0.05055 0.02987 0.000001000.00000 131 D57 -0.04537 0.10580 0.000001000.00000 132 D58 -0.06239 0.10629 0.000001000.00000 133 D59 -0.07030 0.11689 0.000001000.00000 134 D60 0.03390 -0.03576 0.000001000.00000 135 D61 0.01688 -0.03526 0.000001000.00000 136 D62 0.00897 -0.02466 0.000001000.00000 137 D63 -0.08336 0.03087 0.000001000.00000 138 D64 -0.06390 0.00486 0.000001000.00000 139 D65 -0.00037 -0.02273 0.000001000.00000 140 D66 0.01908 -0.04874 0.000001000.00000 141 D67 -0.08579 0.12111 0.000001000.00000 142 D68 -0.06634 0.09511 0.000001000.00000 143 D69 0.05787 -0.03765 0.000001000.00000 144 D70 0.03278 -0.03371 0.000001000.00000 145 D71 0.05051 -0.03410 0.000001000.00000 146 D72 0.05935 -0.11791 0.000001000.00000 147 D73 0.03425 -0.11397 0.000001000.00000 148 D74 0.05199 -0.11436 0.000001000.00000 149 D75 -0.01760 0.01981 0.000001000.00000 150 D76 -0.04269 0.02375 0.000001000.00000 151 D77 -0.02495 0.02336 0.000001000.00000 152 D78 0.00168 0.00247 0.000001000.00000 153 D79 -0.00427 -0.00974 0.000001000.00000 154 D80 0.02791 0.00051 0.000001000.00000 155 D81 0.01131 0.02177 0.000001000.00000 156 D82 0.00535 0.00957 0.000001000.00000 157 D83 0.03753 0.01981 0.000001000.00000 158 D84 -0.02144 0.01510 0.000001000.00000 159 D85 -0.02739 0.00289 0.000001000.00000 160 D86 0.00478 0.01314 0.000001000.00000 RFO step: Lambda0=2.347954350D-06 Lambda=-6.03120412D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08547390 RMS(Int)= 0.00283186 Iteration 2 RMS(Cart)= 0.00375781 RMS(Int)= 0.00087843 Iteration 3 RMS(Cart)= 0.00000555 RMS(Int)= 0.00087841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63458 0.00093 0.00000 0.00458 0.00446 2.63904 R2 2.79840 -0.00103 0.00000 -0.01968 -0.01992 2.77848 R3 2.25238 0.00004 0.00000 0.00050 0.00050 2.25289 R4 2.63070 0.00042 0.00000 -0.00641 -0.00635 2.62435 R5 2.80365 -0.00032 0.00000 -0.00014 0.00011 2.80376 R6 2.25138 0.00035 0.00000 0.00019 0.00019 2.25157 R7 2.59337 -0.00168 0.00000 -0.03091 -0.03053 2.56284 R8 2.01325 -0.00009 0.00000 0.00093 0.00093 2.01418 R9 4.19783 0.00032 0.00000 -0.12848 -0.12828 4.06954 R10 2.01267 -0.00008 0.00000 -0.00323 -0.00323 2.00944 R11 4.24890 0.00002 0.00000 -0.03374 -0.03353 4.21538 R12 2.58856 0.00180 0.00000 0.00262 0.00205 2.59061 R13 2.62113 0.00766 0.00000 0.06776 0.06733 2.68847 R14 2.02577 0.00030 0.00000 0.00091 0.00091 2.02668 R15 2.02995 -0.00001 0.00000 0.00028 0.00028 2.03023 R16 2.86425 0.00321 0.00000 0.01856 0.01880 2.88305 R17 2.56594 0.01170 0.00000 0.07240 0.07257 2.63852 R18 2.02853 0.00036 0.00000 0.00231 0.00231 2.03084 R19 2.86234 0.00209 0.00000 0.00800 0.00772 2.87006 R20 2.02496 0.00070 0.00000 0.00322 0.00322 2.02818 R21 2.04453 -0.00001 0.00000 0.00072 0.00072 2.04525 R22 2.04985 0.00025 0.00000 0.00196 0.00196 2.05182 R23 2.95234 -0.00096 0.00000 -0.00844 -0.00852 2.94382 R24 2.04303 0.00031 0.00000 -0.00043 -0.00043 2.04259 R25 2.05108 -0.00017 0.00000 -0.00001 -0.00001 2.05107 A1 1.85183 -0.00022 0.00000 -0.00372 -0.00439 1.84744 A2 2.13806 0.00015 0.00000 -0.00400 -0.00375 2.13431 A3 2.29329 0.00007 0.00000 0.00765 0.00795 2.30124 A4 1.93231 -0.00021 0.00000 -0.00777 -0.00766 1.92465 A5 1.85514 -0.00069 0.00000 -0.00169 -0.00151 1.85363 A6 2.13864 0.00041 0.00000 0.00131 0.00121 2.13985 A7 2.28927 0.00029 0.00000 0.00046 0.00037 2.28964 A8 1.88326 0.00078 0.00000 -0.00056 -0.00155 1.88171 A9 2.09295 0.00048 0.00000 0.01830 0.01792 2.11087 A10 1.68328 -0.00084 0.00000 0.06005 0.06191 1.74520 A11 2.22553 -0.00135 0.00000 -0.03423 -0.03365 2.19188 A12 1.86695 0.00143 0.00000 0.02191 0.01809 1.88503 A13 1.54879 -0.00039 0.00000 -0.03224 -0.03167 1.51712 A14 1.88927 0.00030 0.00000 0.00911 0.00964 1.89891 A15 2.10346 0.00037 0.00000 0.03977 0.03980 2.14326 A16 1.60648 0.00017 0.00000 -0.01545 -0.01488 1.59161 A17 2.22005 -0.00070 0.00000 -0.03703 -0.03786 2.18220 A18 1.87982 0.00068 0.00000 -0.00350 -0.00625 1.87358 A19 1.57724 -0.00061 0.00000 -0.00419 -0.00262 1.57462 A20 2.08101 -0.00122 0.00000 -0.02212 -0.02301 2.05800 A21 2.09300 -0.00005 0.00000 -0.00110 -0.00111 2.09189 A22 2.08341 0.00115 0.00000 0.03278 0.03275 2.11617 A23 1.70250 0.00076 0.00000 -0.02430 -0.02467 1.67783 A24 1.72888 0.00055 0.00000 0.00754 0.00911 1.73798 A25 1.63630 -0.00177 0.00000 0.02751 0.02570 1.66199 A26 2.08128 -0.00147 0.00000 -0.01041 -0.01064 2.07064 A27 2.10341 0.00131 0.00000 0.01175 0.01251 2.11592 A28 2.02630 0.00037 0.00000 -0.00498 -0.00535 2.02095 A29 1.72111 -0.00059 0.00000 0.00627 0.00562 1.72673 A30 1.71424 0.00044 0.00000 0.00285 0.00437 1.71861 A31 1.64622 -0.00073 0.00000 -0.05791 -0.05845 1.58776 A32 2.07983 0.00010 0.00000 -0.00469 -0.00559 2.07424 A33 2.08122 0.00024 0.00000 0.02052 0.02058 2.10180 A34 2.04407 0.00002 0.00000 0.00435 0.00392 2.04799 A35 2.07542 -0.00211 0.00000 -0.00827 -0.00812 2.06730 A36 2.08363 0.00074 0.00000 0.01094 0.01066 2.09429 A37 2.09583 0.00137 0.00000 -0.00179 -0.00183 2.09400 A38 1.92898 0.00006 0.00000 -0.00756 -0.00732 1.92166 A39 1.86506 -0.00031 0.00000 0.00070 0.00049 1.86555 A40 1.95648 0.00198 0.00000 0.02565 0.02532 1.98180 A41 1.85938 0.00046 0.00000 0.00458 0.00458 1.86396 A42 1.95095 -0.00199 0.00000 -0.03085 -0.03145 1.91950 A43 1.89802 -0.00020 0.00000 0.00824 0.00888 1.90690 A44 1.95957 0.00014 0.00000 -0.00918 -0.01081 1.94876 A45 1.93445 0.00028 0.00000 -0.01580 -0.01600 1.91845 A46 1.85539 0.00057 0.00000 0.03735 0.03754 1.89294 A47 1.94552 -0.00076 0.00000 -0.02596 -0.02682 1.91870 A48 1.89928 -0.00031 0.00000 0.01568 0.01660 1.91589 A49 1.86451 0.00014 0.00000 0.00251 0.00263 1.86714 D1 -0.15492 -0.00015 0.00000 -0.03257 -0.03163 -0.18655 D2 2.99145 -0.00014 0.00000 -0.01830 -0.01690 2.97455 D3 0.10545 0.00003 0.00000 0.04335 0.04306 0.14851 D4 2.87986 -0.00021 0.00000 0.06317 0.06430 2.94416 D5 -1.80400 -0.00080 0.00000 0.05127 0.05373 -1.75027 D6 -3.04152 0.00002 0.00000 0.02727 0.02629 -3.01523 D7 -0.26711 -0.00022 0.00000 0.04709 0.04753 -0.21958 D8 1.33222 -0.00082 0.00000 0.03518 0.03696 1.36918 D9 0.14316 0.00017 0.00000 0.01114 0.01043 0.15359 D10 -3.01422 0.00068 0.00000 0.01559 0.01477 -2.99945 D11 -0.07243 -0.00022 0.00000 0.01594 0.01627 -0.05616 D12 -2.82218 0.00031 0.00000 0.06247 0.06314 -2.75904 D13 1.85074 0.00119 0.00000 0.06259 0.06047 1.91122 D14 3.08684 -0.00079 0.00000 0.01095 0.01140 3.09824 D15 0.33709 -0.00026 0.00000 0.05747 0.05827 0.39536 D16 -1.27317 0.00062 0.00000 0.05759 0.05560 -1.21756 D17 -0.02020 0.00010 0.00000 -0.03636 -0.03650 -0.05670 D18 -2.76307 0.00005 0.00000 -0.07979 -0.07970 -2.84277 D19 1.69580 0.00066 0.00000 -0.05156 -0.05197 1.64383 D20 2.69092 0.00011 0.00000 -0.07116 -0.07053 2.62039 D21 -0.05194 0.00006 0.00000 -0.11459 -0.11374 -0.16568 D22 -1.87626 0.00068 0.00000 -0.08636 -0.08600 -1.96226 D23 -1.81476 0.00016 0.00000 -0.11216 -0.11331 -1.92807 D24 1.72556 0.00011 0.00000 -0.15558 -0.15652 1.56904 D25 -0.09876 0.00072 0.00000 -0.12735 -0.12878 -0.22754 D26 -0.87521 0.00109 0.00000 0.11996 0.11902 -0.75618 D27 1.24269 -0.00010 0.00000 0.10449 0.10363 1.34632 D28 -2.99522 -0.00002 0.00000 0.10642 0.10549 -2.88973 D29 1.06161 0.00196 0.00000 0.14679 0.14701 1.20862 D30 -3.10368 0.00077 0.00000 0.13133 0.13161 -2.97206 D31 -1.05840 0.00085 0.00000 0.13325 0.13347 -0.92492 D32 -2.96909 0.00068 0.00000 0.10294 0.10296 -2.86612 D33 -0.85119 -0.00051 0.00000 0.08748 0.08757 -0.76363 D34 1.19409 -0.00043 0.00000 0.08940 0.08943 1.28352 D35 1.02607 -0.00045 0.00000 0.12016 0.11937 1.14544 D36 -1.09144 -0.00052 0.00000 0.12266 0.12254 -0.96889 D37 3.12853 -0.00046 0.00000 0.12958 0.12913 -3.02553 D38 -0.89195 -0.00094 0.00000 0.11647 0.11522 -0.77673 D39 -3.00946 -0.00101 0.00000 0.11897 0.11840 -2.89106 D40 1.21051 -0.00095 0.00000 0.12590 0.12498 1.33549 D41 3.13019 -0.00010 0.00000 0.15934 0.15876 -2.99424 D42 1.01268 -0.00017 0.00000 0.16184 0.16193 1.17461 D43 -1.05054 -0.00011 0.00000 0.16876 0.16852 -0.88202 D44 -1.13597 0.00094 0.00000 -0.02847 -0.02611 -1.16208 D45 -2.96584 0.00025 0.00000 -0.01947 -0.01907 -2.98491 D46 0.59018 -0.00039 0.00000 -0.00828 -0.00831 0.58186 D47 1.76230 0.00057 0.00000 0.02047 0.02194 1.78424 D48 -0.06756 -0.00013 0.00000 0.02946 0.02898 -0.03859 D49 -2.79474 -0.00077 0.00000 0.04066 0.03973 -2.75500 D50 -0.02757 -0.00017 0.00000 0.01338 0.01365 -0.01392 D51 2.86099 0.00001 0.00000 0.01693 0.01649 2.87749 D52 -2.92719 0.00037 0.00000 -0.03057 -0.03019 -2.95738 D53 -0.03863 0.00056 0.00000 -0.02701 -0.02735 -0.06598 D54 -0.89281 0.00016 0.00000 -0.02697 -0.02788 -0.92069 D55 -2.90919 -0.00025 0.00000 -0.02889 -0.02981 -2.93900 D56 1.29623 -0.00093 0.00000 -0.05407 -0.05606 1.24017 D57 -2.65623 0.00012 0.00000 -0.01743 -0.01718 -2.67341 D58 1.61058 -0.00029 0.00000 -0.01935 -0.01911 1.59147 D59 -0.46718 -0.00097 0.00000 -0.04454 -0.04536 -0.51254 D60 0.88731 -0.00007 0.00000 -0.00517 -0.00535 0.88196 D61 -1.12906 -0.00048 0.00000 -0.00709 -0.00728 -1.13634 D62 3.07635 -0.00116 0.00000 -0.03227 -0.03353 3.04283 D63 1.12433 -0.00033 0.00000 -0.04471 -0.04660 1.07774 D64 -1.76242 -0.00042 0.00000 -0.05017 -0.05129 -1.81371 D65 2.94792 -0.00013 0.00000 -0.03888 -0.03968 2.90824 D66 0.06117 -0.00023 0.00000 -0.04434 -0.04437 0.01679 D67 -0.61947 0.00082 0.00000 0.01436 0.01393 -0.60554 D68 2.77697 0.00073 0.00000 0.00890 0.00923 2.78620 D69 -1.11902 0.00054 0.00000 -0.03161 -0.02929 -1.14831 D70 1.06940 -0.00015 0.00000 -0.08504 -0.08354 0.98586 D71 3.08921 0.00048 0.00000 -0.06906 -0.06758 3.02163 D72 0.66787 -0.00053 0.00000 -0.05437 -0.05413 0.61375 D73 2.85629 -0.00121 0.00000 -0.10780 -0.10838 2.74792 D74 -1.40708 -0.00059 0.00000 -0.09181 -0.09242 -1.49950 D75 -2.89093 0.00043 0.00000 -0.00449 -0.00367 -2.89460 D76 -0.70251 -0.00026 0.00000 -0.05792 -0.05792 -0.76043 D77 1.31730 0.00036 0.00000 -0.04193 -0.04196 1.27534 D78 -0.12906 -0.00008 0.00000 0.05762 0.05803 -0.07103 D79 -2.31141 0.00004 0.00000 0.10576 0.10635 -2.20506 D80 1.91992 0.00052 0.00000 0.10825 0.10889 2.02882 D81 2.04788 -0.00001 0.00000 0.04350 0.04313 2.09101 D82 -0.13447 0.00010 0.00000 0.09164 0.09146 -0.04302 D83 -2.18633 0.00058 0.00000 0.09413 0.09400 -2.09233 D84 -2.18732 -0.00074 0.00000 0.03611 0.03576 -2.15156 D85 1.91351 -0.00063 0.00000 0.08425 0.08409 1.99760 D86 -0.13834 -0.00015 0.00000 0.08674 0.08663 -0.05171 Item Value Threshold Converged? Maximum Force 0.011696 0.000450 NO RMS Force 0.001336 0.000300 NO Maximum Displacement 0.390702 0.001800 NO RMS Displacement 0.085570 0.001200 NO Predicted change in Energy=-3.114503D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524033 1.228391 -0.369047 2 8 0 -2.099315 0.198301 0.378103 3 6 0 -1.634361 -1.033715 -0.062993 4 6 0 -0.538567 -0.744118 -1.020432 5 6 0 -0.452789 0.602362 -1.157923 6 1 0 -0.245609 -1.462163 -1.751622 7 1 0 0.047259 1.104326 -1.950826 8 8 0 -2.086097 -2.066265 0.323531 9 8 0 -1.894290 2.358584 -0.286222 10 6 0 0.750070 -0.840645 1.320045 11 6 0 1.153201 -1.404126 0.137114 12 6 0 1.091552 1.320987 0.282399 13 6 0 0.706832 0.579072 1.400901 14 1 0 0.311191 -1.454883 2.081814 15 1 0 1.052060 -2.466352 0.011881 16 1 0 0.860654 2.370114 0.251659 17 1 0 0.176321 1.054861 2.203448 18 6 0 2.197833 -0.728113 -0.745692 19 1 0 2.055199 -1.017342 -1.778832 20 1 0 3.165678 -1.115482 -0.442167 21 6 0 2.204801 0.824899 -0.623826 22 1 0 2.109016 1.271836 -1.603318 23 1 0 3.154019 1.156885 -0.215396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396520 0.000000 3 C 2.285380 1.388744 0.000000 4 C 2.299182 2.297822 1.483685 0.000000 5 C 1.470306 2.287726 2.296025 1.356197 0.000000 6 H 3.284047 3.275530 2.227929 1.065857 2.158163 7 H 2.233020 3.294324 3.311039 2.150714 1.063349 8 O 3.413259 2.265261 1.191480 2.439089 3.461787 9 O 1.192177 2.269402 3.409558 3.464651 2.433537 10 C 3.507917 3.175792 2.763255 2.673525 3.109575 11 C 3.788658 3.633828 2.819175 2.153510 2.877902 12 C 2.697081 3.383965 3.618635 2.935868 2.230681 13 C 2.920803 3.010908 3.197695 3.027327 2.809420 14 H 4.071207 3.383221 2.926217 3.294117 3.913031 15 H 4.520231 4.143146 3.045474 2.561612 3.612480 16 H 2.715795 3.673443 4.232039 3.643416 2.614766 17 H 3.088535 3.040411 3.574559 3.760425 3.449543 18 C 4.221618 4.537251 3.904508 2.750205 2.994311 19 H 4.454404 4.836336 4.069057 2.716145 3.049422 20 H 5.243327 5.488080 4.815686 3.767457 4.068980 21 C 3.759245 4.463396 4.302109 3.185150 2.719847 22 H 3.837234 4.773737 4.658437 3.378391 2.685036 23 H 4.681121 5.372956 5.267878 4.230496 3.768941 6 7 8 9 10 6 H 0.000000 7 H 2.590814 0.000000 8 O 2.838766 4.447083 0.000000 9 O 4.411763 2.848453 4.470780 0.000000 10 C 3.288282 3.869812 3.246386 4.450595 0.000000 11 C 2.351034 3.446002 3.311529 4.860494 1.370894 12 C 3.697454 2.474830 4.644633 3.211728 2.421976 13 C 3.874556 3.456154 3.994870 3.574757 1.422675 14 H 3.873668 4.783450 3.035183 5.001427 1.072472 15 H 2.408793 4.196615 3.178871 5.661259 2.108415 16 H 4.463553 2.667353 5.326346 2.806986 3.385653 17 H 4.707018 4.156573 4.288828 3.490785 2.168532 18 C 2.742469 3.071669 4.613669 5.146289 2.525064 19 H 2.343571 2.926240 4.761354 5.405851 3.367138 20 H 3.670386 4.114381 5.391791 6.139767 3.002680 21 C 3.536536 2.548332 5.260049 4.389614 2.944301 22 H 3.611234 2.097537 5.696897 4.352267 3.854265 23 H 4.558166 3.558994 6.175593 5.189849 3.482338 11 12 13 14 15 11 C 0.000000 12 C 2.729680 0.000000 13 C 2.393633 1.396242 0.000000 14 H 2.119767 3.398869 2.181089 0.000000 15 H 1.074353 3.797193 3.364991 2.420037 0.000000 16 H 3.787294 1.074675 2.133600 4.275744 4.846187 17 H 3.357179 2.144505 1.073266 2.516307 4.238965 18 C 1.525647 2.545513 2.922273 3.475975 2.215443 19 H 2.152684 3.262678 3.804909 4.258825 2.512482 20 H 2.113988 3.280758 3.509179 3.825411 2.549193 21 C 2.579428 1.518772 2.530585 4.012936 3.544752 22 H 3.332186 2.143263 3.386941 4.924162 4.207145 23 H 3.268993 2.128027 2.989148 4.492236 4.194965 16 17 18 19 20 16 H 0.000000 17 H 2.451058 0.000000 18 C 3.518774 3.995365 0.000000 19 H 4.126099 4.866494 1.082301 0.000000 20 H 4.236026 4.543779 1.085774 1.740536 0.000000 21 C 2.227306 3.487276 1.557802 2.179512 2.172870 22 H 2.491096 4.274794 2.177891 2.296528 2.857288 23 H 2.636207 3.837696 2.179156 2.894651 2.283685 21 22 23 21 C 0.000000 22 H 1.080894 0.000000 23 H 1.085378 1.741141 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447170 -1.161925 -0.226474 2 8 0 1.993527 -0.011100 0.345683 3 6 0 1.437122 1.123430 -0.230394 4 6 0 0.318422 0.649280 -1.081869 5 6 0 0.306360 -0.706027 -1.034256 6 1 0 -0.049104 1.244963 -1.885697 7 1 0 -0.198276 -1.336615 -1.725930 8 8 0 1.843906 2.221215 -0.008988 9 8 0 1.886998 -2.249355 -0.013556 10 6 0 -0.867071 0.994906 1.289393 11 6 0 -1.355642 1.370528 0.064829 12 6 0 -1.126395 -1.302559 0.568023 13 6 0 -0.736317 -0.396421 1.556074 14 1 0 -0.431477 1.729127 1.938526 15 1 0 -1.323262 2.409736 -0.205785 16 1 0 -0.835447 -2.332538 0.665079 17 1 0 -0.143018 -0.730249 2.385806 18 6 0 -2.397103 0.526906 -0.664046 19 1 0 -2.318454 0.680235 -1.732541 20 1 0 -3.371535 0.900489 -0.364340 21 6 0 -2.306684 -0.993363 -0.336402 22 1 0 -2.228786 -1.563530 -1.251374 23 1 0 -3.215261 -1.316239 0.161880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367516 0.9062305 0.6786977 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.8067920387 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.00D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999346 0.033696 -0.004379 -0.012381 Ang= 4.15 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.605339173 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0020 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 -0.000038237 0.004791577 0.001838944 2 8 -0.001639354 -0.001006517 -0.001365717 3 6 -0.002412490 -0.004330635 -0.000018299 4 6 0.001609709 -0.018817564 -0.003657519 5 6 0.003839502 0.015956146 -0.000893588 6 1 -0.001869558 -0.001615843 0.000176020 7 1 -0.005816706 0.003410394 -0.001167138 8 8 0.000089061 -0.000255809 -0.000051879 9 8 -0.000010437 0.000414260 0.000170851 10 6 0.008023366 0.029063908 0.005807245 11 6 -0.000829630 0.000864614 -0.004437313 12 6 -0.008114404 -0.014402570 0.015410677 13 6 0.007193053 -0.011086158 -0.016080692 14 1 -0.002535262 0.003130540 -0.000464534 15 1 0.000577794 -0.000179333 -0.000082555 16 1 0.001858480 -0.000370105 0.000797031 17 1 0.000554798 -0.001339117 -0.000906299 18 6 0.000336398 -0.002266940 0.000610426 19 1 0.000285992 -0.001870591 0.000213414 20 1 -0.000727740 0.000537473 0.000192757 21 6 -0.001766122 -0.001397860 0.001672910 22 1 0.002547398 0.001547698 0.000622458 23 1 -0.001155611 -0.000777570 0.001612799 ------------------------------------------------------------------- Cartesian Forces: Max 0.029063908 RMS 0.006271193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023431999 RMS 0.003399410 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 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 --- -0.04858 0.00039 0.00166 0.01163 0.01695 Eigenvalues --- 0.01841 0.01947 0.02242 0.02299 0.02579 Eigenvalues --- 0.02760 0.02981 0.03426 0.03470 0.04424 Eigenvalues --- 0.04821 0.05036 0.05163 0.05398 0.06378 Eigenvalues --- 0.07063 0.07165 0.07417 0.07797 0.08200 Eigenvalues --- 0.08625 0.08939 0.09170 0.10609 0.10806 Eigenvalues --- 0.11214 0.12683 0.13109 0.14278 0.15480 Eigenvalues --- 0.15953 0.20077 0.20272 0.24339 0.24634 Eigenvalues --- 0.25000 0.25614 0.26516 0.29342 0.29847 Eigenvalues --- 0.30850 0.32297 0.35466 0.35511 0.35752 Eigenvalues --- 0.35781 0.35805 0.35819 0.36021 0.36043 Eigenvalues --- 0.36634 0.37114 0.37652 0.42941 0.58429 Eigenvalues --- 0.61689 1.10351 1.117021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R13 R7 R17 1 0.55693 0.53614 0.18562 -0.15876 -0.14921 D20 R12 D46 D59 D18 1 0.14475 -0.13785 -0.13313 0.12582 -0.12439 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06720 -0.00329 -0.00449 -0.04858 2 R2 -0.00228 0.01569 -0.00087 0.00039 3 R3 -0.00023 -0.00947 0.00192 0.00166 4 R4 0.07237 -0.00060 0.00086 0.01163 5 R5 0.00282 0.00880 -0.00076 0.01695 6 R6 -0.00017 -0.00938 0.00132 0.01841 7 R7 0.00388 -0.15876 0.00152 0.01947 8 R8 0.00128 -0.00127 -0.00227 0.02242 9 R9 -0.41507 0.55693 0.00195 0.02299 10 R10 0.00148 -0.00069 -0.00159 0.02579 11 R11 -0.40600 0.53614 0.00167 0.02760 12 R12 0.00785 -0.13785 -0.00110 0.02981 13 R13 -0.25629 0.18562 0.00473 0.03426 14 R14 -0.00012 0.00136 0.00176 0.03470 15 R15 0.00043 -0.00080 0.00105 0.04424 16 R16 -0.01560 -0.00688 -0.00003 0.04821 17 R17 0.01027 -0.14921 0.00128 0.05036 18 R18 0.00041 -0.00123 0.00135 0.05163 19 R19 -0.02244 -0.00056 -0.00118 0.05398 20 R20 -0.00018 0.00096 0.00393 0.06378 21 R21 0.00014 0.00122 0.00180 0.07063 22 R22 -0.00034 -0.00036 0.00208 0.07165 23 R23 -0.07295 0.02238 -0.00087 0.07417 24 R24 0.00025 0.00098 -0.00044 0.07797 25 R25 -0.00030 -0.00002 0.00011 0.08200 26 A1 -0.07905 0.01318 -0.00209 0.08625 27 A2 0.06630 -0.01612 -0.00479 0.08939 28 A3 0.01067 0.00306 0.00058 0.09170 29 A4 0.04213 -0.04272 0.00275 0.10609 30 A5 -0.07119 0.00869 0.00188 0.10806 31 A6 0.06225 -0.01546 0.00221 0.11214 32 A7 0.00765 0.00694 0.00014 0.12683 33 A8 0.02619 0.02016 -0.00075 0.13109 34 A9 -0.14103 0.01865 0.00225 0.14278 35 A10 0.04425 -0.06552 0.00048 0.15480 36 A11 0.06801 0.02389 0.00292 0.15953 37 A12 0.02429 -0.01104 0.00180 0.20077 38 A13 0.01703 -0.05657 -0.00266 0.20272 39 A14 0.03960 0.01142 -0.00096 0.24339 40 A15 -0.14359 0.00811 0.00104 0.24634 41 A16 0.03112 -0.04817 0.00066 0.25000 42 A17 0.06548 0.02370 0.00300 0.25614 43 A18 0.04533 -0.00622 -0.01741 0.26516 44 A19 0.00750 -0.06177 -0.00175 0.29342 45 A20 0.05507 0.01488 -0.01118 0.29847 46 A21 -0.00803 0.00671 0.02245 0.30850 47 A22 -0.04944 -0.01611 0.00780 0.32297 48 A23 0.02306 -0.04222 0.00549 0.35466 49 A24 0.03327 -0.02373 0.00044 0.35511 50 A25 0.02997 -0.06769 0.00467 0.35752 51 A26 0.06063 0.00392 0.00136 0.35781 52 A27 -0.12913 0.03702 0.00045 0.35805 53 A28 0.03144 0.01441 -0.00123 0.35819 54 A29 0.00673 -0.04701 -0.00095 0.36021 55 A30 0.05137 -0.02385 -0.00204 0.36043 56 A31 0.02544 -0.05070 0.01483 0.36634 57 A32 0.05771 0.00167 -0.00071 0.37114 58 A33 -0.12734 0.03396 -0.01867 0.37652 59 A34 0.03759 0.00920 0.00286 0.42941 60 A35 0.05916 0.01122 0.00034 0.58429 61 A36 -0.05160 -0.01197 0.00572 0.61689 62 A37 -0.01010 0.00661 -0.00017 1.10351 63 A38 0.01995 0.01008 0.00110 1.11702 64 A39 0.01248 -0.01071 0.000001000.00000 65 A40 0.02267 0.01088 0.000001000.00000 66 A41 -0.00052 0.00071 0.000001000.00000 67 A42 -0.04346 -0.00137 0.000001000.00000 68 A43 -0.01098 -0.01064 0.000001000.00000 69 A44 0.01617 0.02303 0.000001000.00000 70 A45 0.01759 0.00764 0.000001000.00000 71 A46 0.01768 -0.01306 0.000001000.00000 72 A47 -0.03709 -0.00666 0.000001000.00000 73 A48 -0.01245 -0.01253 0.000001000.00000 74 A49 -0.00198 0.00045 0.000001000.00000 75 D1 -0.21422 0.05788 0.000001000.00000 76 D2 -0.11627 0.05231 0.000001000.00000 77 D3 0.12259 -0.03117 0.000001000.00000 78 D4 0.03309 0.09586 0.000001000.00000 79 D5 0.05743 -0.00845 0.000001000.00000 80 D6 0.01213 -0.02514 0.000001000.00000 81 D7 -0.07737 0.10189 0.000001000.00000 82 D8 -0.05302 -0.00242 0.000001000.00000 83 D9 0.21882 -0.05542 0.000001000.00000 84 D10 0.11381 -0.04144 0.000001000.00000 85 D11 -0.13214 0.02929 0.000001000.00000 86 D12 -0.05962 -0.10692 0.000001000.00000 87 D13 -0.07822 -0.00395 0.000001000.00000 88 D14 -0.01501 0.01385 0.000001000.00000 89 D15 0.05751 -0.12236 0.000001000.00000 90 D16 0.03891 -0.01938 0.000001000.00000 91 D17 0.00200 0.00225 0.000001000.00000 92 D18 0.14561 -0.12439 0.000001000.00000 93 D19 0.06837 -0.04979 0.000001000.00000 94 D20 -0.14219 0.14475 0.000001000.00000 95 D21 0.00141 0.01811 0.000001000.00000 96 D22 -0.07582 0.09271 0.000001000.00000 97 D23 -0.07053 0.07281 0.000001000.00000 98 D24 0.07308 -0.05382 0.000001000.00000 99 D25 -0.00416 0.02078 0.000001000.00000 100 D26 -0.15161 0.01505 0.000001000.00000 101 D27 -0.07523 0.00288 0.000001000.00000 102 D28 -0.02936 -0.00281 0.000001000.00000 103 D29 -0.09605 0.00578 0.000001000.00000 104 D30 -0.01966 -0.00639 0.000001000.00000 105 D31 0.02621 -0.01208 0.000001000.00000 106 D32 -0.01313 0.00870 0.000001000.00000 107 D33 0.06326 -0.00348 0.000001000.00000 108 D34 0.10912 -0.00917 0.000001000.00000 109 D35 0.13259 -0.02088 0.000001000.00000 110 D36 0.05628 -0.00346 0.000001000.00000 111 D37 0.00856 -0.00148 0.000001000.00000 112 D38 0.07397 -0.01570 0.000001000.00000 113 D39 -0.00235 0.00172 0.000001000.00000 114 D40 -0.05006 0.00370 0.000001000.00000 115 D41 -0.01029 -0.01532 0.000001000.00000 116 D42 -0.08660 0.00210 0.000001000.00000 117 D43 -0.13432 0.00408 0.000001000.00000 118 D44 0.06518 -0.03381 0.000001000.00000 119 D45 -0.00253 0.01787 0.000001000.00000 120 D46 0.08767 -0.13313 0.000001000.00000 121 D47 0.04615 -0.00473 0.000001000.00000 122 D48 -0.02157 0.04695 0.000001000.00000 123 D49 0.06864 -0.10404 0.000001000.00000 124 D50 -0.00024 0.00843 0.000001000.00000 125 D51 -0.01273 0.03551 0.000001000.00000 126 D52 0.01398 -0.02383 0.000001000.00000 127 D53 0.00150 0.00326 0.000001000.00000 128 D54 -0.02609 0.02647 0.000001000.00000 129 D55 -0.04257 0.02638 0.000001000.00000 130 D56 -0.05123 0.04039 0.000001000.00000 131 D57 -0.04604 0.11190 0.000001000.00000 132 D58 -0.06252 0.11181 0.000001000.00000 133 D59 -0.07118 0.12582 0.000001000.00000 134 D60 0.03358 -0.03242 0.000001000.00000 135 D61 0.01709 -0.03251 0.000001000.00000 136 D62 0.00844 -0.01850 0.000001000.00000 137 D63 -0.08223 0.03982 0.000001000.00000 138 D64 -0.06362 0.01548 0.000001000.00000 139 D65 0.00048 -0.01663 0.000001000.00000 140 D66 0.01909 -0.04097 0.000001000.00000 141 D67 -0.08777 0.12069 0.000001000.00000 142 D68 -0.06917 0.09635 0.000001000.00000 143 D69 0.05803 -0.03057 0.000001000.00000 144 D70 0.03411 -0.01806 0.000001000.00000 145 D71 0.05162 -0.02076 0.000001000.00000 146 D72 0.06450 -0.11147 0.000001000.00000 147 D73 0.04058 -0.09896 0.000001000.00000 148 D74 0.05809 -0.10167 0.000001000.00000 149 D75 -0.01760 0.02218 0.000001000.00000 150 D76 -0.04153 0.03469 0.000001000.00000 151 D77 -0.02401 0.03198 0.000001000.00000 152 D78 -0.00054 -0.00498 0.000001000.00000 153 D79 -0.00800 -0.02570 0.000001000.00000 154 D80 0.02382 -0.01484 0.000001000.00000 155 D81 0.00879 0.01514 0.000001000.00000 156 D82 0.00133 -0.00558 0.000001000.00000 157 D83 0.03315 0.00528 0.000001000.00000 158 D84 -0.02332 0.00898 0.000001000.00000 159 D85 -0.03078 -0.01174 0.000001000.00000 160 D86 0.00104 -0.00088 0.000001000.00000 RFO step: Lambda0=4.122331080D-04 Lambda=-7.84968891D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04307259 RMS(Int)= 0.00074797 Iteration 2 RMS(Cart)= 0.00091943 RMS(Int)= 0.00022249 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00022249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63904 0.00311 0.00000 0.00183 0.00172 2.64077 R2 2.77848 0.00233 0.00000 0.01204 0.01195 2.79042 R3 2.25289 0.00041 0.00000 -0.00063 -0.00063 2.25225 R4 2.62435 0.00249 0.00000 0.00487 0.00488 2.62922 R5 2.80376 0.00171 0.00000 0.00463 0.00476 2.80852 R6 2.25157 0.00017 0.00000 -0.00038 -0.00038 2.25119 R7 2.56284 0.01652 0.00000 0.03396 0.03428 2.59712 R8 2.01418 0.00045 0.00000 0.00086 0.00086 2.01503 R9 4.06954 0.00188 0.00000 0.10514 0.10529 4.17484 R10 2.00944 -0.00026 0.00000 0.00088 0.00088 2.01032 R11 4.21538 0.00300 0.00000 0.07556 0.07564 4.29101 R12 2.59061 0.00481 0.00000 0.00499 0.00483 2.59544 R13 2.68847 -0.02343 0.00000 -0.05446 -0.05450 2.63396 R14 2.02668 -0.00109 0.00000 -0.00114 -0.00114 2.02554 R15 2.03023 0.00013 0.00000 -0.00020 -0.00020 2.03003 R16 2.88305 -0.00445 0.00000 -0.01226 -0.01223 2.87082 R17 2.63852 -0.01989 0.00000 -0.05737 -0.05724 2.58127 R18 2.03084 -0.00078 0.00000 -0.00181 -0.00181 2.02903 R19 2.87006 -0.00071 0.00000 -0.00171 -0.00195 2.86811 R20 2.02818 -0.00155 0.00000 -0.00253 -0.00253 2.02564 R21 2.04525 0.00026 0.00000 0.00031 0.00031 2.04556 R22 2.05182 -0.00079 0.00000 -0.00150 -0.00150 2.05032 R23 2.94382 -0.00057 0.00000 0.00251 0.00223 2.94604 R24 2.04259 -0.00015 0.00000 0.00027 0.00027 2.04286 R25 2.05107 -0.00064 0.00000 -0.00113 -0.00113 2.04994 A1 1.84744 -0.00110 0.00000 0.00130 0.00101 1.84845 A2 2.13431 0.00054 0.00000 0.00094 0.00103 2.13533 A3 2.30124 0.00057 0.00000 -0.00193 -0.00184 2.29939 A4 1.92465 0.00426 0.00000 0.01040 0.01027 1.93492 A5 1.85363 -0.00025 0.00000 0.00126 0.00135 1.85498 A6 2.13985 0.00035 0.00000 -0.00099 -0.00104 2.13881 A7 2.28964 -0.00011 0.00000 -0.00025 -0.00029 2.28935 A8 1.88171 -0.00163 0.00000 -0.00226 -0.00271 1.87899 A9 2.11087 -0.00197 0.00000 -0.02184 -0.02174 2.08913 A10 1.74520 0.00275 0.00000 -0.02844 -0.02801 1.71719 A11 2.19188 0.00349 0.00000 0.02786 0.02816 2.22005 A12 1.88503 -0.00421 0.00000 -0.01060 -0.01122 1.87381 A13 1.51712 0.00167 0.00000 0.02529 0.02493 1.54205 A14 1.89891 -0.00091 0.00000 -0.00391 -0.00379 1.89512 A15 2.14326 -0.00181 0.00000 -0.02687 -0.02684 2.11642 A16 1.59161 0.00158 0.00000 0.00394 0.00365 1.59526 A17 2.18220 0.00254 0.00000 0.02805 0.02791 2.21010 A18 1.87358 -0.00355 0.00000 -0.00816 -0.00836 1.86522 A19 1.57462 0.00194 0.00000 0.00599 0.00645 1.58107 A20 2.05800 0.00293 0.00000 0.01411 0.01367 2.07167 A21 2.09189 0.00113 0.00000 0.00490 0.00455 2.09644 A22 2.11617 -0.00421 0.00000 -0.02709 -0.02725 2.08892 A23 1.67783 -0.00069 0.00000 0.01320 0.01313 1.69096 A24 1.73798 -0.00267 0.00000 -0.01114 -0.01088 1.72710 A25 1.66199 0.00522 0.00000 0.00348 0.00326 1.66526 A26 2.07064 0.00400 0.00000 0.01381 0.01381 2.08445 A27 2.11592 -0.00453 0.00000 -0.01753 -0.01725 2.09868 A28 2.02095 -0.00031 0.00000 0.00093 0.00069 2.02164 A29 1.72673 0.00234 0.00000 0.00121 0.00089 1.72762 A30 1.71861 -0.00185 0.00000 -0.00026 0.00004 1.71865 A31 1.58776 0.00230 0.00000 0.02062 0.02071 1.60847 A32 2.07424 -0.00013 0.00000 -0.00160 -0.00177 2.07248 A33 2.10180 -0.00139 0.00000 -0.00608 -0.00602 2.09578 A34 2.04799 0.00048 0.00000 -0.00014 -0.00031 2.04768 A35 2.06730 0.00516 0.00000 0.01146 0.01161 2.07892 A36 2.09429 -0.00302 0.00000 -0.01076 -0.01097 2.08332 A37 2.09400 -0.00185 0.00000 0.00188 0.00184 2.09584 A38 1.92166 0.00055 0.00000 0.00732 0.00727 1.92893 A39 1.86555 0.00103 0.00000 -0.00322 -0.00340 1.86215 A40 1.98180 -0.00399 0.00000 -0.01332 -0.01321 1.96859 A41 1.86396 -0.00076 0.00000 -0.00088 -0.00080 1.86316 A42 1.91950 0.00362 0.00000 0.01845 0.01829 1.93779 A43 1.90690 -0.00039 0.00000 -0.00858 -0.00860 1.89831 A44 1.94876 0.00041 0.00000 0.00684 0.00646 1.95522 A45 1.91845 0.00071 0.00000 0.01358 0.01346 1.93191 A46 1.89294 -0.00138 0.00000 -0.01935 -0.01936 1.87358 A47 1.91870 0.00114 0.00000 0.01381 0.01354 1.93224 A48 1.91589 -0.00075 0.00000 -0.01292 -0.01279 1.90310 A49 1.86714 -0.00021 0.00000 -0.00292 -0.00279 1.86435 D1 -0.18655 0.00156 0.00000 0.03342 0.03363 -0.15293 D2 2.97455 0.00092 0.00000 0.01879 0.01909 2.99364 D3 0.14851 -0.00169 0.00000 -0.03299 -0.03293 0.11558 D4 2.94416 -0.00163 0.00000 -0.03400 -0.03375 2.91041 D5 -1.75027 0.00164 0.00000 -0.02520 -0.02484 -1.77511 D6 -3.01523 -0.00097 0.00000 -0.01634 -0.01642 -3.03165 D7 -0.21958 -0.00091 0.00000 -0.01735 -0.01723 -0.23681 D8 1.36918 0.00236 0.00000 -0.00855 -0.00832 1.36086 D9 0.15359 -0.00133 0.00000 -0.02270 -0.02281 0.13078 D10 -2.99945 -0.00166 0.00000 -0.02045 -0.02057 -3.02002 D11 -0.05616 0.00074 0.00000 0.00248 0.00244 -0.05372 D12 -2.75904 -0.00002 0.00000 -0.01368 -0.01359 -2.77264 D13 1.91122 -0.00326 0.00000 -0.02192 -0.02214 1.88908 D14 3.09824 0.00111 0.00000 -0.00003 -0.00006 3.09819 D15 0.39536 0.00035 0.00000 -0.01619 -0.01609 0.37927 D16 -1.21756 -0.00290 0.00000 -0.02444 -0.02464 -1.24220 D17 -0.05670 0.00048 0.00000 0.01870 0.01868 -0.03801 D18 -2.84277 0.00151 0.00000 0.03347 0.03357 -2.80920 D19 1.64383 0.00055 0.00000 0.01855 0.01822 1.66205 D20 2.62039 -0.00055 0.00000 0.01941 0.01940 2.63979 D21 -0.16568 0.00048 0.00000 0.03418 0.03429 -0.13139 D22 -1.96226 -0.00048 0.00000 0.01926 0.01893 -1.94333 D23 -1.92807 -0.00009 0.00000 0.05672 0.05632 -1.87175 D24 1.56904 0.00094 0.00000 0.07149 0.07121 1.64025 D25 -0.22754 -0.00002 0.00000 0.05658 0.05586 -0.17169 D26 -0.75618 -0.00425 0.00000 -0.05228 -0.05252 -0.80870 D27 1.34632 -0.00088 0.00000 -0.03701 -0.03729 1.30903 D28 -2.88973 -0.00047 0.00000 -0.03734 -0.03788 -2.92761 D29 1.20862 -0.00625 0.00000 -0.07033 -0.07036 1.13826 D30 -2.97206 -0.00287 0.00000 -0.05506 -0.05513 -3.02720 D31 -0.92492 -0.00247 0.00000 -0.05539 -0.05572 -0.98064 D32 -2.86612 -0.00266 0.00000 -0.03325 -0.03323 -2.89935 D33 -0.76363 0.00072 0.00000 -0.01799 -0.01800 -0.78162 D34 1.28352 0.00112 0.00000 -0.01832 -0.01859 1.26493 D35 1.14544 -0.00009 0.00000 -0.05091 -0.05116 1.09428 D36 -0.96889 -0.00008 0.00000 -0.04948 -0.04956 -1.01846 D37 -3.02553 -0.00079 0.00000 -0.05297 -0.05304 -3.07857 D38 -0.77673 0.00082 0.00000 -0.04700 -0.04725 -0.82398 D39 -2.89106 0.00083 0.00000 -0.04558 -0.04565 -2.93672 D40 1.33549 0.00012 0.00000 -0.04906 -0.04913 1.28636 D41 -2.99424 -0.00182 0.00000 -0.07756 -0.07774 -3.07198 D42 1.17461 -0.00181 0.00000 -0.07613 -0.07614 1.09847 D43 -0.88202 -0.00253 0.00000 -0.07962 -0.07961 -0.96164 D44 -1.16208 -0.00240 0.00000 0.00928 0.00991 -1.15217 D45 -2.98491 0.00012 0.00000 0.01100 0.01117 -2.97373 D46 0.58186 0.00240 0.00000 0.01802 0.01814 0.60000 D47 1.78424 -0.00369 0.00000 -0.03933 -0.03921 1.74503 D48 -0.03859 -0.00118 0.00000 -0.03762 -0.03795 -0.07654 D49 -2.75500 0.00111 0.00000 -0.03059 -0.03098 -2.78599 D50 -0.01392 -0.00080 0.00000 -0.01362 -0.01355 -0.02747 D51 2.87749 0.00025 0.00000 -0.00181 -0.00197 2.87552 D52 -2.95738 -0.00013 0.00000 0.03186 0.03164 -2.92574 D53 -0.06598 0.00092 0.00000 0.04367 0.04322 -0.02275 D54 -0.92069 0.00058 0.00000 -0.00984 -0.01006 -0.93075 D55 -2.93900 0.00063 0.00000 -0.01078 -0.01095 -2.94994 D56 1.24017 0.00284 0.00000 0.01028 0.00984 1.25002 D57 -2.67341 -0.00098 0.00000 -0.02413 -0.02401 -2.69742 D58 1.59147 -0.00093 0.00000 -0.02506 -0.02490 1.56657 D59 -0.51254 0.00127 0.00000 -0.00401 -0.00411 -0.51666 D60 0.88196 0.00021 0.00000 -0.02043 -0.02052 0.86144 D61 -1.13634 0.00026 0.00000 -0.02137 -0.02141 -1.15775 D62 3.04283 0.00247 0.00000 -0.00031 -0.00062 3.04221 D63 1.07774 0.00269 0.00000 0.03119 0.03075 1.10849 D64 -1.81371 0.00182 0.00000 0.02124 0.02095 -1.79276 D65 2.90824 0.00190 0.00000 0.03112 0.03080 2.93903 D66 0.01679 0.00103 0.00000 0.02117 0.02100 0.03779 D67 -0.60554 -0.00114 0.00000 0.00746 0.00715 -0.59839 D68 2.78620 -0.00201 0.00000 -0.00249 -0.00265 2.78355 D69 -1.14831 -0.00278 0.00000 -0.01655 -0.01614 -1.16444 D70 0.98586 -0.00056 0.00000 0.01516 0.01554 1.00140 D71 3.02163 -0.00120 0.00000 0.00812 0.00842 3.03005 D72 0.61375 0.00115 0.00000 -0.00353 -0.00353 0.61021 D73 2.74792 0.00338 0.00000 0.02818 0.02814 2.77606 D74 -1.49950 0.00274 0.00000 0.02113 0.02102 -1.47848 D75 -2.89460 -0.00196 0.00000 -0.02712 -0.02713 -2.92173 D76 -0.76043 0.00027 0.00000 0.00458 0.00455 -0.75589 D77 1.27534 -0.00037 0.00000 -0.00246 -0.00258 1.27276 D78 -0.07103 0.00049 0.00000 0.00701 0.00720 -0.06383 D79 -2.20506 -0.00149 0.00000 -0.02457 -0.02444 -2.22950 D80 2.02882 -0.00147 0.00000 -0.02152 -0.02134 2.00748 D81 2.09101 0.00108 0.00000 0.02107 0.02109 2.11210 D82 -0.04302 -0.00090 0.00000 -0.01051 -0.01055 -0.05356 D83 -2.09233 -0.00088 0.00000 -0.00746 -0.00745 -2.09977 D84 -2.15156 0.00203 0.00000 0.02562 0.02556 -2.12599 D85 1.99760 0.00005 0.00000 -0.00596 -0.00607 1.99153 D86 -0.05171 0.00007 0.00000 -0.00291 -0.00297 -0.05468 Item Value Threshold Converged? Maximum Force 0.023432 0.000450 NO RMS Force 0.003399 0.000300 NO Maximum Displacement 0.181232 0.001800 NO RMS Displacement 0.043096 0.001200 NO Predicted change in Energy=-4.170971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556159 1.215308 -0.327717 2 8 0 -2.124272 0.148264 0.373343 3 6 0 -1.646117 -1.068318 -0.103185 4 6 0 -0.562890 -0.741650 -1.066879 5 6 0 -0.495877 0.627137 -1.170501 6 1 0 -0.275976 -1.458654 -1.802136 7 1 0 -0.044149 1.182752 -1.957226 8 8 0 -2.081363 -2.115361 0.262068 9 8 0 -1.928737 2.339049 -0.190318 10 6 0 0.773862 -0.789776 1.321693 11 6 0 1.160209 -1.395705 0.151246 12 6 0 1.113611 1.319288 0.274000 13 6 0 0.735820 0.602566 1.373731 14 1 0 0.298509 -1.362988 2.092651 15 1 0 1.046570 -2.458585 0.044583 16 1 0 0.906989 2.372621 0.248156 17 1 0 0.212114 1.084507 2.175283 18 6 0 2.213809 -0.750602 -0.732870 19 1 0 2.092905 -1.068135 -1.760628 20 1 0 3.174510 -1.128997 -0.399624 21 6 0 2.222667 0.804634 -0.625255 22 1 0 2.159979 1.256022 -1.605541 23 1 0 3.164609 1.124037 -0.192273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397433 0.000000 3 C 2.296400 1.391324 0.000000 4 C 2.315735 2.303063 1.486203 0.000000 5 C 1.476628 2.294437 2.310147 1.374338 0.000000 6 H 3.311020 3.275834 2.217224 1.066310 2.190398 7 H 2.223182 3.290688 3.327324 2.182918 1.063815 8 O 3.423016 2.266764 1.191280 2.441095 3.476682 9 O 1.191841 2.270570 3.420177 3.482039 2.438132 10 C 3.488541 3.190371 2.822085 2.737609 3.135429 11 C 3.798085 3.636067 2.836791 2.209228 2.929424 12 C 2.738713 3.444568 3.668654 2.975916 2.270706 13 C 2.919511 3.063869 3.262937 3.074108 2.826800 14 H 3.993192 3.333132 2.947897 3.333272 3.903820 15 H 4.517775 4.118007 3.034014 2.602610 3.657492 16 H 2.781745 3.761912 4.299052 3.686264 2.650912 17 H 3.067394 3.095519 3.644049 3.800934 3.450320 18 C 4.271020 4.566247 3.923834 2.796730 3.071170 19 H 4.536851 4.880372 4.089914 2.764259 3.150236 20 H 5.280168 5.505085 4.830114 3.816206 4.141256 21 C 3.812704 4.508203 4.329895 3.216419 2.778359 22 H 3.929908 4.847465 4.705953 3.419775 2.763752 23 H 4.723593 5.407801 5.287479 4.259104 3.821387 6 7 8 9 10 6 H 0.000000 7 H 2.656092 0.000000 8 O 2.819862 4.466884 0.000000 9 O 4.444336 2.830310 4.479923 0.000000 10 C 3.362717 3.912969 3.321489 4.402245 0.000000 11 C 2.425343 3.541832 3.322345 4.858666 1.373448 12 C 3.736074 2.517423 4.690929 3.242126 2.379336 13 C 3.918990 3.469905 4.069329 3.544219 1.393833 14 H 3.938090 4.795802 3.095302 4.886476 1.071871 15 H 2.481806 4.296073 3.154214 5.650214 2.119033 16 H 4.503529 2.680329 5.391885 2.869621 3.342299 17 H 4.746131 4.141613 4.377167 3.428292 2.134740 18 C 2.800660 3.214853 4.615298 5.196247 2.509225 19 H 2.401213 3.110007 4.755259 5.499852 3.364232 20 H 3.739193 4.257943 5.388409 6.173676 2.973401 21 C 3.570817 2.656233 5.276209 4.447218 2.903754 22 H 3.652669 2.233211 5.730896 4.460201 3.830837 23 H 4.593427 3.662600 6.182260 5.236261 3.416203 11 12 13 14 15 11 C 0.000000 12 C 2.718166 0.000000 13 C 2.380685 1.365952 0.000000 14 H 2.124300 3.341629 2.138104 0.000000 15 H 1.074246 3.785425 3.351692 2.440187 0.000000 16 H 3.778067 1.073718 2.104593 4.210366 4.837507 17 H 3.338722 2.117238 1.071925 2.450413 4.217784 18 C 1.519175 2.551208 2.907452 3.467991 2.209997 19 H 2.152321 3.286109 3.802252 4.260816 2.507379 20 H 2.105231 3.270348 3.477112 3.812816 2.548186 21 C 2.563837 1.517739 2.499497 3.973409 3.532773 22 H 3.334291 2.152107 3.366199 4.899072 4.214367 23 H 3.238012 2.112375 2.936548 4.429526 4.168617 16 17 18 19 20 16 H 0.000000 17 H 2.419898 0.000000 18 C 3.524870 3.978915 0.000000 19 H 4.156971 4.864426 1.082465 0.000000 20 H 4.221682 4.506167 1.084980 1.739513 0.000000 21 C 2.225407 3.458853 1.558980 2.193895 2.166990 22 H 2.500594 4.256551 2.188833 2.330291 2.858641 23 H 2.617210 3.784721 2.170376 2.900673 2.262577 21 22 23 21 C 0.000000 22 H 1.081037 0.000000 23 H 1.084779 1.738973 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464019 -1.159707 -0.222157 2 8 0 2.009479 -0.007989 0.351287 3 6 0 1.457893 1.136675 -0.215527 4 6 0 0.354100 0.674762 -1.097047 5 6 0 0.345907 -0.699279 -1.069659 6 1 0 0.006237 1.305994 -1.882893 7 1 0 -0.110151 -1.345589 -1.780994 8 8 0 1.858578 2.231021 0.031469 9 8 0 1.892768 -2.248683 0.003212 10 6 0 -0.889503 0.893472 1.331969 11 6 0 -1.348461 1.368710 0.127866 12 6 0 -1.172745 -1.317982 0.501012 13 6 0 -0.785695 -0.484800 1.511866 14 1 0 -0.411282 1.556777 2.024963 15 1 0 -1.287889 2.420476 -0.082191 16 1 0 -0.919229 -2.359404 0.564584 17 1 0 -0.209662 -0.866006 2.331554 18 6 0 -2.404991 0.598887 -0.646092 19 1 0 -2.338847 0.822131 -1.703220 20 1 0 -3.368330 0.966586 -0.308514 21 6 0 -2.338370 -0.938085 -0.393711 22 1 0 -2.293251 -1.477536 -1.329445 23 1 0 -3.247124 -1.254147 0.107306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2350179 0.8902411 0.6703403 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7481151528 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.96D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 -0.015149 0.004786 0.002935 Ang= -1.85 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609188108 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0019 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 0.000569043 -0.001687491 0.000426128 2 8 -0.000387969 -0.000413048 0.000321049 3 6 0.000072979 0.000797264 -0.000060348 4 6 -0.000111045 0.004121752 -0.001739376 5 6 -0.000171703 -0.004681115 0.001854711 6 1 0.001894727 0.000732377 0.000279436 7 1 -0.001531698 0.000777812 -0.000546329 8 8 -0.000012343 -0.000263552 -0.000359243 9 8 0.000493794 0.000197982 0.000228884 10 6 0.001549793 -0.002718788 -0.001316019 11 6 -0.000246188 -0.000114574 0.001996745 12 6 0.001450603 0.002382581 -0.002077995 13 6 -0.001303143 0.001475231 0.002196513 14 1 -0.000590273 -0.000283630 -0.000403545 15 1 -0.000735266 0.000065590 0.000796665 16 1 0.000954699 0.000304481 -0.001245675 17 1 -0.000334262 0.000042340 0.000035350 18 6 -0.000484706 -0.000556448 -0.000754706 19 1 -0.000203243 -0.000120684 0.000109253 20 1 -0.000079443 -0.000135080 -0.000183291 21 6 -0.001115174 -0.000482603 -0.000475575 22 1 0.000571687 0.000566907 0.000180179 23 1 -0.000250871 -0.000007306 0.000737188 ------------------------------------------------------------------- Cartesian Forces: Max 0.004681115 RMS 0.001221042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003878457 RMS 0.000592958 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 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05193 -0.00276 0.00243 0.01158 0.01694 Eigenvalues --- 0.01832 0.01942 0.02190 0.02292 0.02556 Eigenvalues --- 0.02767 0.02985 0.03453 0.03465 0.04452 Eigenvalues --- 0.04844 0.05045 0.05168 0.05411 0.06482 Eigenvalues --- 0.07096 0.07160 0.07417 0.07787 0.08261 Eigenvalues --- 0.08550 0.09016 0.09232 0.10680 0.10941 Eigenvalues --- 0.11230 0.12721 0.12981 0.14275 0.15446 Eigenvalues --- 0.15918 0.20097 0.20297 0.24358 0.24634 Eigenvalues --- 0.25004 0.25652 0.26841 0.29368 0.29988 Eigenvalues --- 0.31615 0.32539 0.35486 0.35511 0.35761 Eigenvalues --- 0.35786 0.35805 0.35819 0.36021 0.36047 Eigenvalues --- 0.36759 0.37115 0.37951 0.43045 0.58529 Eigenvalues --- 0.61736 1.10352 1.117021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R13 R7 D20 1 0.55858 0.53379 0.18830 -0.16352 0.14996 R17 R12 D46 D67 D15 1 -0.14277 -0.14108 -0.12825 0.12251 -0.12064 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06864 -0.00405 0.00158 -0.05193 2 R2 -0.00253 0.01536 0.00303 -0.00276 3 R3 -0.00017 -0.00923 -0.00169 0.00243 4 R4 0.07229 -0.00084 0.00011 0.01158 5 R5 0.00142 0.00859 -0.00033 0.01694 6 R6 -0.00013 -0.00895 0.00018 0.01832 7 R7 -0.00138 -0.16352 0.00020 0.01942 8 R8 0.00104 -0.00164 -0.00051 0.02190 9 R9 -0.41606 0.55858 -0.00017 0.02292 10 R10 0.00121 -0.00008 -0.00020 0.02556 11 R11 -0.40390 0.53379 0.00009 0.02767 12 R12 0.00708 -0.14108 0.00001 0.02985 13 R13 -0.25374 0.18830 0.00041 0.03453 14 R14 -0.00006 0.00169 0.00012 0.03465 15 R15 0.00037 -0.00097 -0.00023 0.04452 16 R16 -0.01637 -0.00777 -0.00005 0.04844 17 R17 0.01115 -0.14277 -0.00011 0.05045 18 R18 0.00041 -0.00089 0.00031 0.05168 19 R19 -0.02195 -0.00386 0.00003 0.05411 20 R20 -0.00006 0.00135 -0.00026 0.06482 21 R21 0.00011 0.00098 0.00048 0.07096 22 R22 -0.00023 -0.00056 0.00007 0.07160 23 R23 -0.07312 0.02383 0.00024 0.07417 24 R24 0.00020 0.00111 0.00000 0.07787 25 R25 -0.00021 0.00013 0.00042 0.08261 26 A1 -0.07784 0.01358 -0.00048 0.08550 27 A2 0.06630 -0.01417 0.00000 0.09016 28 A3 0.01099 0.00063 -0.00065 0.09232 29 A4 0.04471 -0.04533 -0.00069 0.10680 30 A5 -0.07221 0.00957 -0.00092 0.10941 31 A6 0.06303 -0.01406 -0.00025 0.11230 32 A7 0.00814 0.00462 0.00039 0.12721 33 A8 0.02973 0.01980 -0.00020 0.12981 34 A9 -0.14123 0.01584 -0.00026 0.14275 35 A10 0.04437 -0.07398 -0.00010 0.15446 36 A11 0.06720 0.02519 -0.00033 0.15918 37 A12 0.02329 -0.00711 0.00024 0.20097 38 A13 0.01417 -0.05266 0.00109 0.20297 39 A14 0.03975 0.01200 -0.00080 0.24358 40 A15 -0.14357 0.00468 -0.00035 0.24634 41 A16 0.03278 -0.04998 0.00004 0.25004 42 A17 0.06612 0.02598 -0.00099 0.25652 43 A18 0.04344 -0.00337 0.00167 0.26841 44 A19 0.00423 -0.06029 0.00007 0.29368 45 A20 0.05675 0.01517 0.00103 0.29988 46 A21 -0.00947 0.00521 -0.00315 0.31615 47 A22 -0.05006 -0.01659 -0.00273 0.32539 48 A23 0.02122 -0.04090 -0.00054 0.35486 49 A24 0.03173 -0.02337 -0.00011 0.35511 50 A25 0.03094 -0.06860 -0.00028 0.35761 51 A26 0.06072 0.00450 -0.00038 0.35786 52 A27 -0.12952 0.03698 0.00006 0.35805 53 A28 0.03249 0.01426 0.00008 0.35819 54 A29 0.00816 -0.05146 -0.00001 0.36021 55 A30 0.04906 -0.01927 0.00029 0.36047 56 A31 0.02470 -0.04970 -0.00128 0.36759 57 A32 0.05934 0.00468 0.00013 0.37115 58 A33 -0.12956 0.03490 0.00235 0.37951 59 A34 0.03701 0.00757 -0.00173 0.43045 60 A35 0.06019 0.01032 0.00049 0.58529 61 A36 -0.05243 -0.01215 -0.00164 0.61736 62 A37 -0.01061 0.00736 0.00004 1.10352 63 A38 0.01927 0.01060 -0.00001 1.11702 64 A39 0.01372 -0.01386 0.000001000.00000 65 A40 0.02299 0.01116 0.000001000.00000 66 A41 -0.00077 0.00108 0.000001000.00000 67 A42 -0.04327 0.00014 0.000001000.00000 68 A43 -0.01140 -0.01072 0.000001000.00000 69 A44 0.01765 0.02261 0.000001000.00000 70 A45 0.01791 0.00793 0.000001000.00000 71 A46 0.01774 -0.01657 0.000001000.00000 72 A47 -0.03867 -0.00346 0.000001000.00000 73 A48 -0.01235 -0.01256 0.000001000.00000 74 A49 -0.00188 0.00014 0.000001000.00000 75 D1 -0.21968 0.06226 0.000001000.00000 76 D2 -0.11920 0.05459 0.000001000.00000 77 D3 0.12655 -0.03749 0.000001000.00000 78 D4 0.04399 0.08332 0.000001000.00000 79 D5 0.06301 -0.01745 0.000001000.00000 80 D6 0.01295 -0.02886 0.000001000.00000 81 D7 -0.06961 0.09195 0.000001000.00000 82 D8 -0.05059 -0.00882 0.000001000.00000 83 D9 0.22290 -0.05738 0.000001000.00000 84 D10 0.11714 -0.04402 0.000001000.00000 85 D11 -0.13257 0.02720 0.000001000.00000 86 D12 -0.06390 -0.10581 0.000001000.00000 87 D13 -0.08115 -0.00447 0.000001000.00000 88 D14 -0.01448 0.01237 0.000001000.00000 89 D15 0.05419 -0.12064 0.000001000.00000 90 D16 0.03695 -0.01930 0.000001000.00000 91 D17 0.00096 0.00710 0.000001000.00000 92 D18 0.14262 -0.11633 0.000001000.00000 93 D19 0.06772 -0.04553 0.000001000.00000 94 D20 -0.14121 0.14996 0.000001000.00000 95 D21 0.00046 0.02654 0.000001000.00000 96 D22 -0.07444 0.09734 0.000001000.00000 97 D23 -0.07084 0.08527 0.000001000.00000 98 D24 0.07082 -0.03815 0.000001000.00000 99 D25 -0.00408 0.03265 0.000001000.00000 100 D26 -0.14810 0.00105 0.000001000.00000 101 D27 -0.07196 -0.01037 0.000001000.00000 102 D28 -0.02555 -0.01558 0.000001000.00000 103 D29 -0.09178 -0.00865 0.000001000.00000 104 D30 -0.01564 -0.02007 0.000001000.00000 105 D31 0.03077 -0.02529 0.000001000.00000 106 D32 -0.00961 -0.00310 0.000001000.00000 107 D33 0.06653 -0.01452 0.000001000.00000 108 D34 0.11294 -0.01974 0.000001000.00000 109 D35 0.13780 -0.03431 0.000001000.00000 110 D36 0.05998 -0.02008 0.000001000.00000 111 D37 0.01165 -0.01606 0.000001000.00000 112 D38 0.07915 -0.02994 0.000001000.00000 113 D39 0.00133 -0.01571 0.000001000.00000 114 D40 -0.04700 -0.01169 0.000001000.00000 115 D41 -0.00485 -0.03308 0.000001000.00000 116 D42 -0.08266 -0.01885 0.000001000.00000 117 D43 -0.13099 -0.01482 0.000001000.00000 118 D44 0.06559 -0.03064 0.000001000.00000 119 D45 -0.00120 0.02079 0.000001000.00000 120 D46 0.08540 -0.12825 0.000001000.00000 121 D47 0.04587 -0.01560 0.000001000.00000 122 D48 -0.02092 0.03584 0.000001000.00000 123 D49 0.06568 -0.11321 0.000001000.00000 124 D50 0.00028 0.00642 0.000001000.00000 125 D51 -0.01444 0.03326 0.000001000.00000 126 D52 0.01419 -0.01165 0.000001000.00000 127 D53 -0.00053 0.01519 0.000001000.00000 128 D54 -0.02474 0.01493 0.000001000.00000 129 D55 -0.04138 0.01597 0.000001000.00000 130 D56 -0.04963 0.03170 0.000001000.00000 131 D57 -0.04119 0.09729 0.000001000.00000 132 D58 -0.05784 0.09832 0.000001000.00000 133 D59 -0.06609 0.11406 0.000001000.00000 134 D60 0.03383 -0.04403 0.000001000.00000 135 D61 0.01718 -0.04300 0.000001000.00000 136 D62 0.00893 -0.02727 0.000001000.00000 137 D63 -0.08268 0.04100 0.000001000.00000 138 D64 -0.06212 0.01668 0.000001000.00000 139 D65 -0.00137 -0.01169 0.000001000.00000 140 D66 0.01919 -0.03601 0.000001000.00000 141 D67 -0.08582 0.12251 0.000001000.00000 142 D68 -0.06526 0.09819 0.000001000.00000 143 D69 0.05819 -0.03352 0.000001000.00000 144 D70 0.03402 -0.01562 0.000001000.00000 145 D71 0.05155 -0.02075 0.000001000.00000 146 D72 0.06201 -0.11781 0.000001000.00000 147 D73 0.03785 -0.09991 0.000001000.00000 148 D74 0.05537 -0.10503 0.000001000.00000 149 D75 -0.01562 0.01378 0.000001000.00000 150 D76 -0.03978 0.03168 0.000001000.00000 151 D77 -0.02226 0.02655 0.000001000.00000 152 D78 -0.00018 0.00289 0.000001000.00000 153 D79 -0.00762 -0.02138 0.000001000.00000 154 D80 0.02466 -0.01195 0.000001000.00000 155 D81 0.00913 0.02549 0.000001000.00000 156 D82 0.00170 0.00123 0.000001000.00000 157 D83 0.03398 0.01065 0.000001000.00000 158 D84 -0.02379 0.02039 0.000001000.00000 159 D85 -0.03122 -0.00388 0.000001000.00000 160 D86 0.00106 0.00555 0.000001000.00000 RFO step: Lambda0=4.820060312D-05 Lambda=-4.88134906D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12237672 RMS(Int)= 0.00584721 Iteration 2 RMS(Cart)= 0.00787196 RMS(Int)= 0.00217205 Iteration 3 RMS(Cart)= 0.00001954 RMS(Int)= 0.00217197 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00217197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64077 -0.00017 0.00000 -0.01004 -0.00980 2.63097 R2 2.79042 -0.00042 0.00000 0.00602 0.00658 2.79700 R3 2.25225 0.00006 0.00000 0.00156 0.00156 2.25382 R4 2.62922 -0.00074 0.00000 0.00422 0.00382 2.63305 R5 2.80852 -0.00011 0.00000 -0.01604 -0.01654 2.79198 R6 2.25119 0.00013 0.00000 0.00297 0.00297 2.25416 R7 2.59712 -0.00388 0.00000 -0.01860 -0.01960 2.57752 R8 2.01503 -0.00018 0.00000 -0.00425 -0.00425 2.01079 R9 4.17484 -0.00043 0.00000 -0.03487 -0.03517 4.13967 R10 2.01032 0.00016 0.00000 0.00462 0.00462 2.01494 R11 4.29101 0.00003 0.00000 -0.17290 -0.17318 4.11784 R12 2.59544 -0.00166 0.00000 -0.00237 -0.00113 2.59432 R13 2.63396 0.00241 0.00000 0.00930 0.00959 2.64356 R14 2.02554 0.00012 0.00000 0.00172 0.00172 2.02726 R15 2.03003 -0.00007 0.00000 -0.00072 -0.00072 2.02931 R16 2.87082 0.00006 0.00000 -0.00207 -0.00293 2.86790 R17 2.58127 0.00238 0.00000 0.05555 0.05457 2.63585 R18 2.02903 0.00014 0.00000 0.00181 0.00181 2.03084 R19 2.86811 -0.00074 0.00000 -0.00592 -0.00452 2.86359 R20 2.02564 0.00021 0.00000 0.00202 0.00202 2.02767 R21 2.04556 -0.00005 0.00000 -0.00274 -0.00274 2.04282 R22 2.05032 -0.00008 0.00000 -0.00023 -0.00023 2.05008 R23 2.94604 0.00075 0.00000 0.00366 0.00440 2.95044 R24 2.04286 0.00004 0.00000 0.00174 0.00174 2.04461 R25 2.04994 0.00007 0.00000 0.00120 0.00120 2.05114 A1 1.84845 0.00046 0.00000 0.00689 0.00714 1.85559 A2 2.13533 0.00005 0.00000 0.00907 0.00890 2.14423 A3 2.29939 -0.00051 0.00000 -0.01600 -0.01611 2.28328 A4 1.93492 -0.00132 0.00000 -0.00684 -0.00656 1.92837 A5 1.85498 0.00035 0.00000 -0.00324 -0.00464 1.85035 A6 2.13881 0.00020 0.00000 0.00528 0.00591 2.14472 A7 2.28935 -0.00055 0.00000 -0.00211 -0.00138 2.28796 A8 1.87899 0.00034 0.00000 0.01323 0.01488 1.89387 A9 2.08913 0.00020 0.00000 0.01710 0.01655 2.10568 A10 1.71719 -0.00098 0.00000 -0.08630 -0.08425 1.63294 A11 2.22005 -0.00046 0.00000 -0.01404 -0.01540 2.20465 A12 1.87381 0.00087 0.00000 0.01900 0.01069 1.88451 A13 1.54205 -0.00015 0.00000 0.02337 0.02909 1.57114 A14 1.89512 0.00016 0.00000 -0.00955 -0.01153 1.88359 A15 2.11642 -0.00001 0.00000 -0.02086 -0.02202 2.09440 A16 1.59526 -0.00042 0.00000 0.05559 0.06199 1.65724 A17 2.21010 -0.00015 0.00000 0.00386 0.00470 2.21480 A18 1.86522 0.00056 0.00000 0.03460 0.02500 1.89022 A19 1.58107 -0.00016 0.00000 -0.01556 -0.01301 1.56806 A20 2.07167 0.00006 0.00000 0.00338 0.00369 2.07537 A21 2.09644 -0.00041 0.00000 -0.01215 -0.01245 2.08400 A22 2.08892 0.00027 0.00000 0.00063 -0.00043 2.08849 A23 1.69096 0.00001 0.00000 0.02599 0.02392 1.71487 A24 1.72710 0.00035 0.00000 -0.00495 -0.00121 1.72589 A25 1.66526 -0.00069 0.00000 -0.03884 -0.04105 1.62420 A26 2.08445 -0.00047 0.00000 -0.01189 -0.01295 2.07150 A27 2.09868 0.00050 0.00000 0.00315 0.00411 2.10278 A28 2.02164 0.00012 0.00000 0.01579 0.01616 2.03781 A29 1.72762 -0.00084 0.00000 -0.03126 -0.03275 1.69487 A30 1.71865 0.00053 0.00000 0.00337 0.00735 1.72600 A31 1.60847 0.00001 0.00000 0.05434 0.05177 1.66025 A32 2.07248 0.00036 0.00000 0.02186 0.02184 2.09431 A33 2.09578 -0.00001 0.00000 -0.01086 -0.00992 2.08586 A34 2.04768 -0.00024 0.00000 -0.02150 -0.02242 2.02526 A35 2.07892 -0.00068 0.00000 -0.01111 -0.01287 2.06605 A36 2.08332 0.00032 0.00000 0.00556 0.00596 2.08928 A37 2.09584 0.00030 0.00000 0.00054 0.00125 2.09708 A38 1.92893 -0.00003 0.00000 0.00059 0.00115 1.93008 A39 1.86215 -0.00031 0.00000 0.00056 0.00120 1.86334 A40 1.96859 0.00028 0.00000 -0.00459 -0.00645 1.96215 A41 1.86316 0.00002 0.00000 -0.00187 -0.00218 1.86098 A42 1.93779 -0.00020 0.00000 0.00518 0.00460 1.94239 A43 1.89831 0.00024 0.00000 0.00005 0.00177 1.90007 A44 1.95522 0.00004 0.00000 0.01172 0.01194 1.96716 A45 1.93191 -0.00010 0.00000 0.00021 -0.00001 1.93189 A46 1.87358 -0.00031 0.00000 -0.02373 -0.02398 1.84960 A47 1.93224 0.00014 0.00000 0.01833 0.01654 1.94878 A48 1.90310 0.00024 0.00000 -0.00764 -0.00603 1.89707 A49 1.86435 -0.00002 0.00000 -0.00109 -0.00108 1.86327 D1 -0.15293 0.00004 0.00000 0.00547 0.00777 -0.14516 D2 2.99364 0.00003 0.00000 0.01181 0.01529 3.00892 D3 0.11558 -0.00014 0.00000 -0.03741 -0.03878 0.07680 D4 2.91041 -0.00017 0.00000 -0.10778 -0.10641 2.80400 D5 -1.77511 -0.00061 0.00000 -0.09305 -0.08640 -1.86151 D6 -3.03165 -0.00012 0.00000 -0.04447 -0.04702 -3.07866 D7 -0.23681 -0.00015 0.00000 -0.11485 -0.11465 -0.35146 D8 1.36086 -0.00059 0.00000 -0.10011 -0.09464 1.26621 D9 0.13078 0.00015 0.00000 0.02565 0.02320 0.15398 D10 -3.02002 0.00010 0.00000 0.01897 0.01549 -3.00453 D11 -0.05372 -0.00038 0.00000 -0.04952 -0.04866 -0.10237 D12 -2.77264 -0.00043 0.00000 -0.07928 -0.07981 -2.85244 D13 1.88908 0.00028 0.00000 -0.05959 -0.06641 1.82267 D14 3.09819 -0.00032 0.00000 -0.04210 -0.04011 3.05807 D15 0.37927 -0.00038 0.00000 -0.07186 -0.07126 0.30801 D16 -1.24220 0.00033 0.00000 -0.05217 -0.05786 -1.30007 D17 -0.03801 0.00032 0.00000 0.05343 0.05370 0.01569 D18 -2.80920 0.00032 0.00000 0.13509 0.13447 -2.67473 D19 1.66205 0.00013 0.00000 0.12497 0.12839 1.79044 D20 2.63979 0.00061 0.00000 0.09674 0.09783 2.73762 D21 -0.13139 0.00061 0.00000 0.17840 0.17860 0.04721 D22 -1.94333 0.00042 0.00000 0.16828 0.17252 -1.77081 D23 -1.87175 0.00092 0.00000 0.13737 0.13823 -1.73352 D24 1.64025 0.00091 0.00000 0.21903 0.21899 1.85925 D25 -0.17169 0.00073 0.00000 0.20891 0.21292 0.04123 D26 -0.80870 -0.00020 0.00000 -0.17469 -0.17374 -0.98244 D27 1.30903 -0.00060 0.00000 -0.18153 -0.18124 1.12779 D28 -2.92761 -0.00057 0.00000 -0.17498 -0.17370 -3.10131 D29 1.13826 0.00004 0.00000 -0.18902 -0.18741 0.95085 D30 -3.02720 -0.00037 0.00000 -0.19586 -0.19492 3.06107 D31 -0.98064 -0.00034 0.00000 -0.18931 -0.18738 -1.16802 D32 -2.89935 -0.00032 0.00000 -0.19116 -0.18994 -3.08929 D33 -0.78162 -0.00073 0.00000 -0.19800 -0.19744 -0.97906 D34 1.26493 -0.00070 0.00000 -0.19145 -0.18990 1.07503 D35 1.09428 -0.00049 0.00000 -0.18151 -0.17976 0.91452 D36 -1.01846 -0.00079 0.00000 -0.19692 -0.19576 -1.21422 D37 -3.07857 -0.00062 0.00000 -0.18570 -0.18460 3.02002 D38 -0.82398 -0.00060 0.00000 -0.19457 -0.19413 -1.01811 D39 -2.93672 -0.00090 0.00000 -0.20998 -0.21013 3.13634 D40 1.28636 -0.00073 0.00000 -0.19876 -0.19897 1.08739 D41 -3.07198 -0.00052 0.00000 -0.20143 -0.20039 3.01081 D42 1.09847 -0.00082 0.00000 -0.21685 -0.21640 0.88207 D43 -0.96164 -0.00065 0.00000 -0.20563 -0.20523 -1.16687 D44 -1.15217 0.00047 0.00000 0.03480 0.03927 -1.11289 D45 -2.97373 0.00018 0.00000 0.02790 0.02979 -2.94394 D46 0.60000 -0.00023 0.00000 0.00567 0.00643 0.60643 D47 1.74503 0.00014 0.00000 -0.00248 0.00042 1.74544 D48 -0.07654 -0.00015 0.00000 -0.00938 -0.00907 -0.08561 D49 -2.78599 -0.00056 0.00000 -0.03161 -0.03243 -2.81841 D50 -0.02747 -0.00001 0.00000 0.02119 0.02132 -0.00615 D51 2.87552 -0.00022 0.00000 -0.00214 -0.00352 2.87200 D52 -2.92574 0.00042 0.00000 0.06013 0.06199 -2.86375 D53 -0.02275 0.00021 0.00000 0.03680 0.03716 0.01440 D54 -0.93075 -0.00031 0.00000 -0.03158 -0.03397 -0.96472 D55 -2.94994 -0.00013 0.00000 -0.02998 -0.03266 -2.98260 D56 1.25002 -0.00038 0.00000 -0.02773 -0.03187 1.21815 D57 -2.69742 0.00001 0.00000 -0.03902 -0.03773 -2.73515 D58 1.56657 0.00018 0.00000 -0.03742 -0.03641 1.53016 D59 -0.51666 -0.00007 0.00000 -0.03518 -0.03562 -0.55228 D60 0.86144 -0.00024 0.00000 -0.05402 -0.05381 0.80764 D61 -1.15775 -0.00007 0.00000 -0.05242 -0.05249 -1.21024 D62 3.04221 -0.00032 0.00000 -0.05018 -0.05170 2.99051 D63 1.10849 -0.00029 0.00000 0.03059 0.02650 1.13499 D64 -1.79276 -0.00007 0.00000 0.05340 0.05081 -1.74195 D65 2.93903 -0.00005 0.00000 0.02227 0.02135 2.96038 D66 0.03779 0.00016 0.00000 0.04509 0.04566 0.08345 D67 -0.59839 0.00021 0.00000 -0.01198 -0.01235 -0.61074 D68 2.78355 0.00043 0.00000 0.01083 0.01196 2.79551 D69 -1.16444 0.00077 0.00000 -0.00881 -0.00446 -1.16891 D70 1.00140 0.00091 0.00000 0.02377 0.02622 1.02762 D71 3.03005 0.00065 0.00000 0.00894 0.01140 3.04145 D72 0.61021 -0.00020 0.00000 -0.01443 -0.01355 0.59666 D73 2.77606 -0.00006 0.00000 0.01815 0.01713 2.79319 D74 -1.47848 -0.00032 0.00000 0.00332 0.00231 -1.47617 D75 -2.92173 0.00020 0.00000 -0.03866 -0.03625 -2.95799 D76 -0.75589 0.00033 0.00000 -0.00608 -0.00557 -0.76146 D77 1.27276 0.00008 0.00000 -0.02091 -0.02039 1.25237 D78 -0.06383 -0.00018 0.00000 0.02987 0.03009 -0.03374 D79 -2.22950 -0.00018 0.00000 0.00740 0.00837 -2.22113 D80 2.00748 -0.00038 0.00000 0.00265 0.00370 2.01118 D81 2.11210 -0.00016 0.00000 0.03120 0.03028 2.14238 D82 -0.05356 -0.00016 0.00000 0.00873 0.00855 -0.04501 D83 -2.09977 -0.00036 0.00000 0.00398 0.00388 -2.09589 D84 -2.12599 -0.00011 0.00000 0.03195 0.03138 -2.09461 D85 1.99153 -0.00011 0.00000 0.00947 0.00965 2.00118 D86 -0.05468 -0.00031 0.00000 0.00472 0.00498 -0.04970 Item Value Threshold Converged? Maximum Force 0.003878 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.591978 0.001800 NO RMS Displacement 0.123216 0.001200 NO Predicted change in Energy=-4.831915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.567106 1.132180 -0.158302 2 8 0 -2.090627 -0.025120 0.411726 3 6 0 -1.576609 -1.155563 -0.220179 4 6 0 -0.504603 -0.670977 -1.113957 5 6 0 -0.504179 0.692776 -1.089876 6 1 0 -0.130732 -1.287570 -1.896428 7 1 0 -0.168578 1.346596 -1.862405 8 8 0 -1.976421 -2.257915 -0.001398 9 8 0 -1.954751 2.224468 0.122943 10 6 0 0.724356 -0.700735 1.342851 11 6 0 1.098620 -1.370865 0.204617 12 6 0 1.141134 1.354277 0.176491 13 6 0 0.738364 0.698101 1.339572 14 1 0 0.187688 -1.224482 2.110008 15 1 0 0.914086 -2.427015 0.143984 16 1 0 1.005147 2.416315 0.084258 17 1 0 0.223553 1.236832 2.111620 18 6 0 2.189522 -0.815257 -0.692279 19 1 0 2.088669 -1.201025 -1.697069 20 1 0 3.131911 -1.191444 -0.308479 21 6 0 2.228634 0.745546 -0.685524 22 1 0 2.192908 1.150201 -1.688328 23 1 0 3.169640 1.068090 -0.251247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392247 0.000000 3 C 2.288600 1.393348 0.000000 4 C 2.300775 2.293537 1.477450 0.000000 5 C 1.480108 2.299348 2.307127 1.363966 0.000000 6 H 3.307483 3.280632 2.217611 1.064062 2.170659 7 H 2.214909 3.278346 3.307606 2.178002 1.066260 8 O 3.418319 2.273562 1.192852 2.433600 3.472587 9 O 1.192669 2.272115 3.418382 3.466476 2.433346 10 C 3.296033 3.040983 2.818576 2.747203 3.060936 11 C 3.674649 3.467740 2.717289 2.190617 2.916040 12 C 2.737878 3.521697 3.720588 2.911247 2.179065 13 C 2.783387 3.063843 3.350820 3.072319 2.728765 14 H 3.711926 3.084372 2.923571 3.343589 3.793919 15 H 4.349202 3.856045 2.820065 2.584330 3.642387 16 H 2.885191 3.956218 4.417744 3.639566 2.574343 17 H 2.893087 3.136493 3.794920 3.817629 3.327937 18 C 4.264961 4.490302 3.810830 2.730739 3.112598 19 H 4.601776 4.826623 3.951903 2.710356 3.267725 20 H 5.244287 5.399435 4.709484 3.760839 4.169175 21 C 3.851635 4.522598 4.279093 3.108163 2.763069 22 H 4.059434 4.913275 4.656315 3.305020 2.800296 23 H 4.738091 5.413413 5.241419 4.155560 3.786965 6 7 8 9 10 6 H 0.000000 7 H 2.634657 0.000000 8 O 2.817673 4.441187 0.000000 9 O 4.442895 2.811171 4.484160 0.000000 10 C 3.401246 3.906733 3.394998 4.150013 0.000000 11 C 2.435700 3.641836 3.207052 4.717645 1.372853 12 C 3.590820 2.423325 4.774801 3.216303 2.399411 13 C 3.894857 3.390538 4.231582 3.326086 1.398910 14 H 4.019565 4.745255 3.195213 4.520369 1.072779 15 H 2.559934 4.408843 2.899097 5.465068 2.110289 16 H 4.351104 2.512256 5.544864 2.966362 3.373262 17 H 4.750007 3.994833 4.638748 3.110510 2.143822 18 C 2.656432 3.406382 4.462472 5.203798 2.510294 19 H 2.230017 3.407767 4.529600 5.603187 3.369385 20 H 3.629829 4.444048 5.227496 6.142370 2.960406 21 C 3.341624 2.737323 5.212609 4.510160 2.910135 22 H 3.374216 2.376024 5.643075 4.651648 3.843261 23 H 4.375866 3.717135 6.132428 5.266556 3.413107 11 12 13 14 15 11 C 0.000000 12 C 2.725619 0.000000 13 C 2.387159 1.394830 0.000000 14 H 2.117013 3.361183 2.143162 0.000000 15 H 1.073863 3.788242 3.350621 2.416400 0.000000 16 H 3.790245 1.074674 2.144585 4.245858 4.844554 17 H 3.347011 2.144871 1.072995 2.461576 4.215708 18 C 1.517625 2.561397 2.919680 3.468085 2.218972 19 H 2.150686 3.307207 3.827688 4.255364 2.504431 20 H 2.104692 3.267887 3.466341 3.810330 2.578779 21 C 2.558999 1.515348 2.514791 3.982647 3.532883 22 H 3.337136 2.150679 3.389435 4.907890 4.217728 23 H 3.231940 2.092773 2.928942 4.441109 4.178455 16 17 18 19 20 16 H 0.000000 17 H 2.472299 0.000000 18 C 3.528287 3.992236 0.000000 19 H 4.175200 4.891617 1.081015 0.000000 20 H 4.206339 4.495770 1.084858 1.736844 0.000000 21 C 2.209288 3.476453 1.561307 2.198171 2.170255 22 H 2.481105 4.280825 2.203441 2.353552 2.875589 23 H 2.572023 3.780349 2.168441 2.899618 2.260574 21 22 23 21 C 0.000000 22 H 1.081960 0.000000 23 H 1.085414 1.739525 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423095 -1.150542 -0.228630 2 8 0 1.989448 -0.012941 0.340105 3 6 0 1.448345 1.137919 -0.229235 4 6 0 0.320941 0.685417 -1.070105 5 6 0 0.310358 -0.678448 -1.082834 6 1 0 -0.093602 1.325799 -1.811922 7 1 0 -0.076192 -1.308507 -1.851284 8 8 0 1.869832 2.231079 -0.005081 9 8 0 1.817499 -2.252774 -0.000615 10 6 0 -0.759252 0.656220 1.455654 11 6 0 -1.194916 1.359879 0.360308 12 6 0 -1.262195 -1.363109 0.261278 13 6 0 -0.785321 -0.741871 1.415490 14 1 0 -0.173423 1.155022 2.203221 15 1 0 -1.005347 2.416001 0.317267 16 1 0 -1.140975 -2.423127 0.132473 17 1 0 -0.230052 -1.305105 2.140583 18 6 0 -2.341970 0.836599 -0.484459 19 1 0 -2.297850 1.249083 -1.482710 20 1 0 -3.256602 1.208589 -0.035028 21 6 0 -2.393878 -0.723496 -0.517482 22 1 0 -2.421368 -1.100726 -1.531177 23 1 0 -3.310064 -1.051352 -0.036610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2396376 0.9136423 0.6814913 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.1799010848 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999002 -0.040850 -0.006966 0.016668 Ang= -5.12 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609586335 A.U. after 16 cycles NFock= 16 Conv=0.61D-08 -V/T= 2.0019 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 -0.001912163 0.004570709 -0.001874025 2 8 -0.000903487 0.000303061 0.000556928 3 6 -0.000395512 -0.003100292 -0.001918920 4 6 0.003450152 -0.015790841 0.001102550 5 6 0.003646432 0.015812693 0.002691968 6 1 -0.002009802 -0.000979057 -0.001180900 7 1 -0.000510474 -0.000575321 -0.000398805 8 8 -0.000740550 0.001651983 0.000887449 9 8 -0.000871806 -0.001594457 0.000807193 10 6 -0.001775944 0.012309110 0.003377524 11 6 -0.002581492 0.001752907 -0.007743081 12 6 -0.010064569 -0.011335301 0.007880448 13 6 0.005655069 -0.002067242 -0.009722266 14 1 0.001728798 0.001025891 0.001301335 15 1 0.000310401 -0.000154361 -0.000760880 16 1 -0.001139733 -0.000753436 0.002430026 17 1 0.001346900 -0.000007425 -0.000487388 18 6 0.002809727 -0.000338036 0.002082905 19 1 -0.000004383 0.000144971 -0.000196041 20 1 0.000762830 0.000801373 -0.000177999 21 6 0.002949744 0.000060014 0.002710083 22 1 -0.000670229 -0.001004250 -0.000185271 23 1 0.000920093 -0.000732693 -0.001182835 ------------------------------------------------------------------- Cartesian Forces: Max 0.015812693 RMS 0.004339936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013204005 RMS 0.002083649 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 14 15 16 17 19 20 26 27 28 29 30 31 32 33 34 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 --- -0.05199 0.00021 0.00392 0.01120 0.01770 Eigenvalues --- 0.01843 0.01964 0.02232 0.02323 0.02565 Eigenvalues --- 0.02760 0.02963 0.03433 0.03568 0.04436 Eigenvalues --- 0.04849 0.05027 0.05148 0.05414 0.06531 Eigenvalues --- 0.07011 0.07152 0.07395 0.07800 0.08343 Eigenvalues --- 0.08577 0.09001 0.09325 0.10780 0.11108 Eigenvalues --- 0.11247 0.12644 0.12804 0.14156 0.15335 Eigenvalues --- 0.15818 0.20102 0.20417 0.24387 0.24646 Eigenvalues --- 0.25002 0.25716 0.26800 0.29360 0.30096 Eigenvalues --- 0.32089 0.32564 0.35503 0.35512 0.35771 Eigenvalues --- 0.35797 0.35806 0.35822 0.36022 0.36054 Eigenvalues --- 0.36908 0.37116 0.38681 0.43247 0.58487 Eigenvalues --- 0.61805 1.10352 1.117061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R13 R7 R17 1 0.55600 0.54771 0.18344 -0.15866 -0.15458 R12 D18 D20 D46 D67 1 -0.13853 -0.13412 0.13398 -0.12738 0.12220 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06907 -0.00100 -0.00639 -0.05199 2 R2 0.00118 0.01300 -0.00019 0.00021 3 R3 -0.00034 -0.00974 -0.00079 0.00392 4 R4 0.06801 0.00096 0.00045 0.01120 5 R5 0.00048 0.01114 0.00035 0.01770 6 R6 -0.00036 -0.00975 -0.00060 0.01843 7 R7 0.00776 -0.15866 -0.00026 0.01964 8 R8 0.00183 -0.00102 0.00164 0.02232 9 R9 -0.42682 0.55600 0.00074 0.02323 10 R10 0.00160 -0.00060 0.00040 0.02565 11 R11 -0.40797 0.54771 -0.00019 0.02760 12 R12 0.01343 -0.13853 0.00027 0.02963 13 R13 -0.25129 0.18344 -0.00014 0.03433 14 R14 -0.00019 0.00152 -0.00084 0.03568 15 R15 0.00061 -0.00085 0.00078 0.04436 16 R16 -0.01792 -0.00481 0.00038 0.04849 17 R17 0.01018 -0.15458 0.00030 0.05027 18 R18 0.00052 -0.00160 -0.00079 0.05148 19 R19 -0.01608 -0.00368 -0.00013 0.05414 20 R20 -0.00021 0.00063 0.00159 0.06531 21 R21 0.00031 0.00136 0.00121 0.07011 22 R22 -0.00034 -0.00018 -0.00009 0.07152 23 R23 -0.07054 0.02084 0.00045 0.07395 24 R24 0.00022 0.00069 -0.00039 0.07800 25 R25 -0.00039 0.00049 -0.00044 0.08343 26 A1 -0.07219 0.00994 -0.00187 0.08577 27 A2 0.06210 -0.01544 0.00070 0.09001 28 A3 0.00873 0.00561 0.00111 0.09325 29 A4 0.04448 -0.04517 0.00296 0.10780 30 A5 -0.07299 0.01283 0.00075 0.11108 31 A6 0.06245 -0.01728 0.00221 0.11247 32 A7 0.00874 0.00474 -0.00108 0.12644 33 A8 0.03273 0.01417 0.00001 0.12804 34 A9 -0.13819 0.01155 0.00131 0.14156 35 A10 0.04523 -0.05496 0.00030 0.15335 36 A11 0.05958 0.02824 0.00105 0.15818 37 A12 0.02631 -0.01240 -0.00089 0.20102 38 A13 0.01813 -0.06014 -0.00363 0.20417 39 A14 0.03174 0.01725 0.00163 0.24387 40 A15 -0.14035 0.01175 0.00039 0.24646 41 A16 0.04037 -0.05704 0.00020 0.25002 42 A17 0.06018 0.02547 0.00340 0.25716 43 A18 0.04125 -0.00831 -0.00477 0.26800 44 A19 0.00779 -0.05599 0.00031 0.29360 45 A20 0.05523 0.01309 -0.00353 0.30096 46 A21 -0.00828 0.00886 0.01254 0.32089 47 A22 -0.04818 -0.01532 0.00765 0.32564 48 A23 0.02033 -0.04768 0.00187 0.35503 49 A24 0.03624 -0.02540 0.00100 0.35512 50 A25 0.03363 -0.05789 0.00099 0.35771 51 A26 0.05626 0.00781 0.00202 0.35797 52 A27 -0.12755 0.03637 0.00042 0.35806 53 A28 0.03382 0.00839 0.00044 0.35822 54 A29 0.01506 -0.04144 -0.00003 0.36022 55 A30 0.05130 -0.02174 -0.00123 0.36054 56 A31 0.02487 -0.05985 0.00485 0.36908 57 A32 0.05589 0.00127 0.00070 0.37116 58 A33 -0.12811 0.03784 -0.01509 0.38681 59 A34 0.03298 0.01231 0.00686 0.43247 60 A35 0.05466 0.01351 -0.00076 0.58487 61 A36 -0.04714 -0.01311 0.00517 0.61805 62 A37 -0.00918 0.00593 -0.00010 1.10352 63 A38 0.01846 0.01126 -0.00120 1.11706 64 A39 0.01627 -0.01314 0.000001000.00000 65 A40 0.01731 0.01352 0.000001000.00000 66 A41 -0.00082 0.00098 0.000001000.00000 67 A42 -0.04047 -0.00053 0.000001000.00000 68 A43 -0.00977 -0.01388 0.000001000.00000 69 A44 0.01892 0.01905 0.000001000.00000 70 A45 0.01730 0.00853 0.000001000.00000 71 A46 0.01723 -0.01142 0.000001000.00000 72 A47 -0.04141 -0.00581 0.000001000.00000 73 A48 -0.00999 -0.01286 0.000001000.00000 74 A49 -0.00050 0.00064 0.000001000.00000 75 D1 -0.21159 0.05336 0.000001000.00000 76 D2 -0.10917 0.04527 0.000001000.00000 77 D3 0.12523 -0.02616 0.000001000.00000 78 D4 0.04216 0.09751 0.000001000.00000 79 D5 0.05872 0.00068 0.000001000.00000 80 D6 0.01198 -0.01738 0.000001000.00000 81 D7 -0.07109 0.10629 0.000001000.00000 82 D8 -0.05453 0.00946 0.000001000.00000 83 D9 0.20978 -0.05568 0.000001000.00000 84 D10 0.11030 -0.04009 0.000001000.00000 85 D11 -0.12201 0.03207 0.000001000.00000 86 D12 -0.03401 -0.10123 0.000001000.00000 87 D13 -0.07040 0.00059 0.000001000.00000 88 D14 -0.01178 0.01499 0.000001000.00000 89 D15 0.07622 -0.11831 0.000001000.00000 90 D16 0.03983 -0.01649 0.000001000.00000 91 D17 -0.00093 -0.00387 0.000001000.00000 92 D18 0.15172 -0.13412 0.000001000.00000 93 D19 0.07383 -0.06445 0.000001000.00000 94 D20 -0.15210 0.13398 0.000001000.00000 95 D21 0.00056 0.00373 0.000001000.00000 96 D22 -0.07734 0.07341 0.000001000.00000 97 D23 -0.07504 0.05734 0.000001000.00000 98 D24 0.07761 -0.07291 0.000001000.00000 99 D25 -0.00029 -0.00324 0.000001000.00000 100 D26 -0.13603 0.01564 0.000001000.00000 101 D27 -0.06221 0.00430 0.000001000.00000 102 D28 -0.01560 -0.00259 0.000001000.00000 103 D29 -0.07932 0.00806 0.000001000.00000 104 D30 -0.00550 -0.00328 0.000001000.00000 105 D31 0.04111 -0.01017 0.000001000.00000 106 D32 -0.00049 0.01047 0.000001000.00000 107 D33 0.07333 -0.00086 0.000001000.00000 108 D34 0.11994 -0.00775 0.000001000.00000 109 D35 0.14479 -0.01858 0.000001000.00000 110 D36 0.07009 -0.00372 0.000001000.00000 111 D37 0.02129 0.00092 0.000001000.00000 112 D38 0.08606 -0.01327 0.000001000.00000 113 D39 0.01137 0.00159 0.000001000.00000 114 D40 -0.03743 0.00622 0.000001000.00000 115 D41 0.00642 -0.01497 0.000001000.00000 116 D42 -0.06827 -0.00011 0.000001000.00000 117 D43 -0.11708 0.00452 0.000001000.00000 118 D44 0.06836 -0.03797 0.000001000.00000 119 D45 -0.00326 0.01847 0.000001000.00000 120 D46 0.09077 -0.12738 0.000001000.00000 121 D47 0.05572 -0.01454 0.000001000.00000 122 D48 -0.01590 0.04190 0.000001000.00000 123 D49 0.07813 -0.10395 0.000001000.00000 124 D50 0.00212 0.00129 0.000001000.00000 125 D51 -0.00604 0.02877 0.000001000.00000 126 D52 0.00815 -0.02622 0.000001000.00000 127 D53 -0.00001 0.00127 0.000001000.00000 128 D54 -0.02332 0.01807 0.000001000.00000 129 D55 -0.04097 0.01848 0.000001000.00000 130 D56 -0.04943 0.03614 0.000001000.00000 131 D57 -0.04558 0.10308 0.000001000.00000 132 D58 -0.06323 0.10350 0.000001000.00000 133 D59 -0.07169 0.12116 0.000001000.00000 134 D60 0.04067 -0.03977 0.000001000.00000 135 D61 0.02302 -0.03935 0.000001000.00000 136 D62 0.01456 -0.02169 0.000001000.00000 137 D63 -0.08224 0.03595 0.000001000.00000 138 D64 -0.06819 0.01129 0.000001000.00000 139 D65 0.00377 -0.01558 0.000001000.00000 140 D66 0.01782 -0.04024 0.000001000.00000 141 D67 -0.09132 0.12220 0.000001000.00000 142 D68 -0.07727 0.09754 0.000001000.00000 143 D69 0.06204 -0.03492 0.000001000.00000 144 D70 0.03522 -0.02126 0.000001000.00000 145 D71 0.05275 -0.02260 0.000001000.00000 146 D72 0.06839 -0.11117 0.000001000.00000 147 D73 0.04156 -0.09751 0.000001000.00000 148 D74 0.05910 -0.09886 0.000001000.00000 149 D75 -0.01552 0.01835 0.000001000.00000 150 D76 -0.04234 0.03201 0.000001000.00000 151 D77 -0.02481 0.03066 0.000001000.00000 152 D78 0.00104 -0.00343 0.000001000.00000 153 D79 -0.00403 -0.02516 0.000001000.00000 154 D80 0.02717 -0.01450 0.000001000.00000 155 D81 0.00736 0.02131 0.000001000.00000 156 D82 0.00229 -0.00041 0.000001000.00000 157 D83 0.03349 0.01025 0.000001000.00000 158 D84 -0.02331 0.01368 0.000001000.00000 159 D85 -0.02838 -0.00805 0.000001000.00000 160 D86 0.00282 0.00261 0.000001000.00000 RFO step: Lambda0=7.741475925D-04 Lambda=-2.37227154D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02570780 RMS(Int)= 0.00025064 Iteration 2 RMS(Cart)= 0.00027535 RMS(Int)= 0.00011326 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63097 0.00121 0.00000 0.00272 0.00277 2.63374 R2 2.79700 0.00186 0.00000 0.00444 0.00446 2.80146 R3 2.25382 -0.00099 0.00000 -0.00223 -0.00223 2.25159 R4 2.63305 0.00194 0.00000 0.00180 0.00181 2.63485 R5 2.79198 0.00104 0.00000 0.00597 0.00592 2.79789 R6 2.25416 -0.00112 0.00000 -0.00256 -0.00256 2.25160 R7 2.57752 0.01275 0.00000 0.01422 0.01433 2.59185 R8 2.01079 0.00073 0.00000 0.00188 0.00188 2.01267 R9 4.13967 -0.00116 0.00000 0.07599 0.07603 4.21570 R10 2.01494 -0.00022 0.00000 -0.00098 -0.00098 2.01396 R11 4.11784 -0.00154 0.00000 0.08715 0.08720 4.20504 R12 2.59432 0.00532 0.00000 -0.00135 -0.00127 2.59304 R13 2.64356 -0.00910 0.00000 -0.00238 -0.00248 2.64108 R14 2.02726 -0.00044 0.00000 -0.00089 -0.00089 2.02637 R15 2.02931 0.00014 0.00000 0.00034 0.00034 2.02965 R16 2.86790 -0.00050 0.00000 0.00207 0.00193 2.86983 R17 2.63585 -0.01320 0.00000 -0.05356 -0.05373 2.58211 R18 2.03084 -0.00081 0.00000 -0.00195 -0.00195 2.02889 R19 2.86359 0.00242 0.00000 0.00770 0.00780 2.87139 R20 2.02767 -0.00100 0.00000 -0.00202 -0.00202 2.02564 R21 2.04282 0.00013 0.00000 0.00086 0.00086 2.04368 R22 2.05008 0.00032 0.00000 0.00077 0.00077 2.05086 R23 2.95044 -0.00266 0.00000 -0.00697 -0.00702 2.94342 R24 2.04461 -0.00018 0.00000 -0.00037 -0.00037 2.04424 R25 2.05114 0.00011 0.00000 0.00021 0.00021 2.05135 A1 1.85559 -0.00068 0.00000 -0.00132 -0.00129 1.85430 A2 2.14423 -0.00161 0.00000 -0.00922 -0.00923 2.13500 A3 2.28328 0.00229 0.00000 0.01051 0.01050 2.29378 A4 1.92837 0.00294 0.00000 0.00151 0.00154 1.92991 A5 1.85035 0.00031 0.00000 0.00415 0.00405 1.85440 A6 2.14472 -0.00205 0.00000 -0.01027 -0.01024 2.13448 A7 2.28796 0.00174 0.00000 0.00629 0.00632 2.29428 A8 1.89387 -0.00195 0.00000 -0.00658 -0.00643 1.88744 A9 2.10568 -0.00031 0.00000 -0.00095 -0.00090 2.10477 A10 1.63294 0.00343 0.00000 0.01616 0.01595 1.64889 A11 2.20465 0.00197 0.00000 0.01132 0.01108 2.21573 A12 1.88451 -0.00292 0.00000 -0.01160 -0.01158 1.87293 A13 1.57114 0.00034 0.00000 -0.01164 -0.01136 1.55978 A14 1.88359 -0.00056 0.00000 0.00235 0.00217 1.88576 A15 2.09440 -0.00037 0.00000 0.00379 0.00375 2.09815 A16 1.65724 0.00183 0.00000 -0.00655 -0.00622 1.65102 A17 2.21480 0.00051 0.00000 0.00198 0.00202 2.21682 A18 1.89022 -0.00173 0.00000 -0.00797 -0.00813 1.88208 A19 1.56806 0.00087 0.00000 -0.00344 -0.00355 1.56450 A20 2.07537 0.00011 0.00000 0.00122 0.00119 2.07656 A21 2.08400 0.00140 0.00000 0.01009 0.00990 2.09390 A22 2.08849 -0.00128 0.00000 -0.00286 -0.00316 2.08532 A23 1.71487 0.00036 0.00000 -0.00275 -0.00278 1.71209 A24 1.72589 -0.00174 0.00000 -0.00972 -0.00954 1.71635 A25 1.62420 0.00274 0.00000 0.00339 0.00323 1.62744 A26 2.07150 0.00192 0.00000 0.00528 0.00512 2.07662 A27 2.10278 -0.00235 0.00000 0.00036 0.00045 2.10323 A28 2.03781 -0.00016 0.00000 -0.00213 -0.00209 2.03572 A29 1.69487 0.00275 0.00000 0.01345 0.01337 1.70824 A30 1.72600 -0.00172 0.00000 -0.01095 -0.01073 1.71527 A31 1.66025 0.00094 0.00000 -0.00816 -0.00830 1.65194 A32 2.09431 -0.00127 0.00000 -0.01303 -0.01301 2.08131 A33 2.08586 -0.00023 0.00000 0.00683 0.00694 2.09281 A34 2.02526 0.00066 0.00000 0.00852 0.00839 2.03364 A35 2.06605 0.00269 0.00000 0.00448 0.00433 2.07038 A36 2.08928 -0.00093 0.00000 -0.00013 -0.00011 2.08917 A37 2.09708 -0.00161 0.00000 -0.00073 -0.00074 2.09635 A38 1.93008 0.00011 0.00000 0.00130 0.00132 1.93140 A39 1.86334 0.00188 0.00000 0.01102 0.01109 1.87443 A40 1.96215 -0.00210 0.00000 -0.00427 -0.00449 1.95766 A41 1.86098 -0.00026 0.00000 0.00109 0.00102 1.86200 A42 1.94239 0.00132 0.00000 -0.00497 -0.00496 1.93743 A43 1.90007 -0.00086 0.00000 -0.00327 -0.00314 1.89693 A44 1.96716 0.00039 0.00000 -0.00071 -0.00069 1.96647 A45 1.93189 0.00023 0.00000 0.00216 0.00213 1.93403 A46 1.84960 0.00071 0.00000 0.01315 0.01311 1.86271 A47 1.94878 -0.00044 0.00000 -0.01183 -0.01196 1.93682 A48 1.89707 -0.00099 0.00000 -0.00259 -0.00251 1.89455 A49 1.86327 0.00012 0.00000 0.00120 0.00114 1.86440 D1 -0.14516 0.00013 0.00000 -0.00410 -0.00409 -0.14925 D2 3.00892 0.00018 0.00000 -0.00238 -0.00237 3.00656 D3 0.07680 0.00001 0.00000 0.01035 0.01034 0.08714 D4 2.80400 -0.00074 0.00000 0.02825 0.02831 2.83231 D5 -1.86151 0.00129 0.00000 0.02088 0.02096 -1.84055 D6 -3.07866 -0.00008 0.00000 0.00824 0.00819 -3.07047 D7 -0.35146 -0.00083 0.00000 0.02614 0.02616 -0.32530 D8 1.26621 0.00119 0.00000 0.01877 0.01881 1.28503 D9 0.15398 -0.00024 0.00000 -0.00275 -0.00279 0.15119 D10 -3.00453 -0.00013 0.00000 0.00684 0.00671 -2.99783 D11 -0.10237 0.00070 0.00000 0.00998 0.00996 -0.09242 D12 -2.85244 0.00091 0.00000 -0.00159 -0.00151 -2.85395 D13 1.82267 -0.00150 0.00000 0.00244 0.00233 1.82500 D14 3.05807 0.00062 0.00000 -0.00047 -0.00052 3.05755 D15 0.30801 0.00083 0.00000 -0.01204 -0.01199 0.29602 D16 -1.30007 -0.00158 0.00000 -0.00802 -0.00815 -1.30821 D17 0.01569 -0.00042 0.00000 -0.01249 -0.01246 0.00323 D18 -2.67473 0.00070 0.00000 -0.03255 -0.03254 -2.70727 D19 1.79044 0.00073 0.00000 -0.02209 -0.02182 1.76862 D20 2.73762 -0.00138 0.00000 -0.00395 -0.00388 2.73374 D21 0.04721 -0.00026 0.00000 -0.02401 -0.02396 0.02325 D22 -1.77081 -0.00023 0.00000 -0.01355 -0.01324 -1.78405 D23 -1.73352 -0.00236 0.00000 -0.02347 -0.02330 -1.75682 D24 1.85925 -0.00124 0.00000 -0.04352 -0.04338 1.81587 D25 0.04123 -0.00121 0.00000 -0.03307 -0.03265 0.00858 D26 -0.98244 -0.00123 0.00000 0.02335 0.02351 -0.95893 D27 1.12779 0.00042 0.00000 0.02558 0.02566 1.15344 D28 -3.10131 0.00057 0.00000 0.02271 0.02282 -3.07849 D29 0.95085 -0.00259 0.00000 0.02011 0.02024 0.97108 D30 3.06107 -0.00094 0.00000 0.02234 0.02239 3.08346 D31 -1.16802 -0.00079 0.00000 0.01948 0.01955 -1.14847 D32 -3.08929 -0.00107 0.00000 0.02454 0.02474 -3.06454 D33 -0.97906 0.00058 0.00000 0.02677 0.02689 -0.95217 D34 1.07503 0.00072 0.00000 0.02390 0.02406 1.09909 D35 0.91452 -0.00002 0.00000 0.02188 0.02192 0.93644 D36 -1.21422 0.00100 0.00000 0.03460 0.03466 -1.17956 D37 3.02002 0.00043 0.00000 0.02965 0.02972 3.04974 D38 -1.01811 0.00025 0.00000 0.02362 0.02368 -0.99442 D39 3.13634 0.00127 0.00000 0.03633 0.03643 -3.11042 D40 1.08739 0.00069 0.00000 0.03138 0.03148 1.11888 D41 3.01081 -0.00022 0.00000 0.02504 0.02508 3.03590 D42 0.88207 0.00081 0.00000 0.03776 0.03783 0.91990 D43 -1.16687 0.00023 0.00000 0.03281 0.03288 -1.13399 D44 -1.11289 -0.00137 0.00000 -0.01303 -0.01284 -1.12573 D45 -2.94394 -0.00011 0.00000 -0.00148 -0.00140 -2.94535 D46 0.60643 0.00153 0.00000 -0.01063 -0.01062 0.59581 D47 1.74544 -0.00067 0.00000 0.01957 0.01981 1.76525 D48 -0.08561 0.00059 0.00000 0.03111 0.03124 -0.05437 D49 -2.81841 0.00223 0.00000 0.02197 0.02202 -2.79639 D50 -0.00615 0.00024 0.00000 -0.00119 -0.00116 -0.00731 D51 2.87200 0.00064 0.00000 0.01387 0.01383 2.88583 D52 -2.86375 -0.00090 0.00000 -0.03601 -0.03580 -2.89954 D53 0.01440 -0.00050 0.00000 -0.02095 -0.02080 -0.00640 D54 -0.96472 0.00144 0.00000 0.03023 0.03016 -0.93456 D55 -2.98260 0.00064 0.00000 0.02210 0.02197 -2.96063 D56 1.21815 0.00169 0.00000 0.02149 0.02132 1.23947 D57 -2.73515 -0.00025 0.00000 0.03132 0.03137 -2.70378 D58 1.53016 -0.00105 0.00000 0.02319 0.02318 1.55334 D59 -0.55228 0.00000 0.00000 0.02258 0.02252 -0.52975 D60 0.80764 0.00088 0.00000 0.02069 0.02074 0.82838 D61 -1.21024 0.00008 0.00000 0.01255 0.01255 -1.19769 D62 2.99051 0.00113 0.00000 0.01195 0.01190 3.00241 D63 1.13499 0.00104 0.00000 0.00286 0.00275 1.13774 D64 -1.74195 0.00053 0.00000 -0.01237 -0.01240 -1.75435 D65 2.96038 0.00037 0.00000 -0.00532 -0.00531 2.95507 D66 0.08345 -0.00014 0.00000 -0.02055 -0.02047 0.06298 D67 -0.61074 -0.00165 0.00000 0.00284 0.00282 -0.60792 D68 2.79551 -0.00216 0.00000 -0.01239 -0.01234 2.78318 D69 -1.16891 -0.00214 0.00000 -0.00525 -0.00501 -1.17391 D70 1.02762 -0.00225 0.00000 -0.01981 -0.01971 1.00791 D71 3.04145 -0.00161 0.00000 -0.01004 -0.00992 3.03152 D72 0.59666 0.00158 0.00000 0.00698 0.00706 0.60372 D73 2.79319 0.00147 0.00000 -0.00758 -0.00764 2.78555 D74 -1.47617 0.00212 0.00000 0.00219 0.00215 -1.47402 D75 -2.95799 -0.00081 0.00000 0.00967 0.00986 -2.94812 D76 -0.76146 -0.00092 0.00000 -0.00489 -0.00484 -0.76630 D77 1.25237 -0.00028 0.00000 0.00488 0.00495 1.25731 D78 -0.03374 0.00066 0.00000 -0.01284 -0.01281 -0.04655 D79 -2.22113 0.00040 0.00000 -0.00578 -0.00572 -2.22685 D80 2.01118 0.00114 0.00000 0.00133 0.00138 2.01256 D81 2.14238 0.00024 0.00000 -0.01820 -0.01823 2.12414 D82 -0.04501 -0.00002 0.00000 -0.01114 -0.01114 -0.05616 D83 -2.09589 0.00071 0.00000 -0.00403 -0.00405 -2.09994 D84 -2.09461 0.00016 0.00000 -0.02179 -0.02179 -2.11640 D85 2.00118 -0.00010 0.00000 -0.01473 -0.01470 1.98648 D86 -0.04970 0.00063 0.00000 -0.00762 -0.00760 -0.05730 Item Value Threshold Converged? Maximum Force 0.013204 0.000450 NO RMS Force 0.002084 0.000300 NO Maximum Displacement 0.093760 0.001800 NO RMS Displacement 0.025713 0.001200 NO Predicted change in Energy=-8.387216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588557 1.145093 -0.194401 2 8 0 -2.118089 -0.002285 0.393441 3 6 0 -1.607258 -1.146525 -0.217993 4 6 0 -0.530217 -0.686499 -1.123797 5 6 0 -0.519614 0.684963 -1.112747 6 1 0 -0.159723 -1.323463 -1.892796 7 1 0 -0.157135 1.329977 -1.879800 8 8 0 -2.024621 -2.236545 0.021442 9 8 0 -1.981576 2.237568 0.073328 10 6 0 0.744868 -0.705539 1.345118 11 6 0 1.122445 -1.373852 0.207723 12 6 0 1.145811 1.343035 0.208183 13 6 0 0.752778 0.692037 1.343420 14 1 0 0.236077 -1.229423 2.130309 15 1 0 0.945545 -2.431214 0.142456 16 1 0 0.993836 2.403139 0.132054 17 1 0 0.246267 1.226965 2.122086 18 6 0 2.202829 -0.807144 -0.696655 19 1 0 2.084407 -1.172294 -1.707703 20 1 0 3.155803 -1.183626 -0.339017 21 6 0 2.238023 0.749745 -0.665821 22 1 0 2.193571 1.157912 -1.666641 23 1 0 3.185156 1.065389 -0.239590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393714 0.000000 3 C 2.291816 1.394305 0.000000 4 C 2.310540 2.300326 1.480581 0.000000 5 C 1.482470 2.301311 2.310389 1.371547 0.000000 6 H 3.319621 3.287490 2.220726 1.065058 2.184439 7 H 2.218946 3.284492 3.316251 2.185614 1.065742 8 O 3.416463 2.266944 1.191497 2.438741 3.476584 9 O 1.191488 2.266727 3.417173 3.477027 2.440223 10 C 3.352586 3.097867 2.858370 2.778803 3.094109 11 C 3.722408 3.523740 2.772037 2.230850 2.945966 12 C 2.770925 3.535145 3.736164 2.949958 2.225209 13 C 2.837605 3.102647 3.374625 3.103804 2.766186 14 H 3.791028 3.172487 2.986516 3.386913 3.841009 15 H 4.396034 3.917721 2.880477 2.612527 3.665076 16 H 2.891021 3.941886 4.414560 3.666847 2.606183 17 H 2.956246 3.176389 3.813788 3.847080 3.368157 18 C 4.293961 4.528403 3.855004 2.768853 3.132285 19 H 4.599025 4.841972 3.980990 2.722719 3.253352 20 H 5.287041 5.453989 4.764742 3.801284 4.195113 21 C 3.875727 4.545690 4.310751 3.152094 2.794370 22 H 4.058589 4.917358 4.674966 3.334000 2.809244 23 H 4.774593 5.446565 5.278282 4.201778 3.825239 6 7 8 9 10 6 H 0.000000 7 H 2.653473 0.000000 8 O 2.824158 4.452225 0.000000 9 O 4.457099 2.822590 4.474621 0.000000 10 C 3.418216 3.918805 3.430185 4.208661 0.000000 11 C 2.461437 3.647707 3.268481 4.763965 1.372178 12 C 3.637134 2.461201 4.785385 3.255598 2.376980 13 C 3.920203 3.409407 4.247136 3.387992 1.397600 14 H 4.043622 4.773481 3.251519 4.600998 1.072310 15 H 2.567290 4.410439 2.978998 5.510929 2.112964 16 H 4.395257 2.554205 5.536243 2.980593 3.346250 17 H 4.773760 4.023485 4.643871 3.190926 2.141694 18 C 2.697960 3.396549 4.519976 5.231862 2.510938 19 H 2.256818 3.363850 4.583305 5.597449 3.366294 20 H 3.664218 4.434836 5.298619 6.186053 2.979510 21 C 3.398948 2.747216 5.249800 4.534862 2.896764 22 H 3.427297 2.366613 5.671429 4.650268 3.826471 23 H 4.430341 3.732453 6.173548 5.307263 3.406243 11 12 13 14 15 11 C 0.000000 12 C 2.716988 0.000000 13 C 2.386286 1.366396 0.000000 14 H 2.121991 3.337623 2.139669 0.000000 15 H 1.074042 3.780130 3.351741 2.428828 0.000000 16 H 3.779938 1.073644 2.110305 4.214585 4.834605 17 H 3.346150 2.117941 1.071924 2.456423 4.217842 18 C 1.518647 2.561111 2.917550 3.469605 2.218665 19 H 2.152871 3.298251 3.815537 4.260273 2.510971 20 H 2.114156 3.274678 3.481844 3.824195 2.583318 21 C 2.552892 1.519475 2.499267 3.967776 3.527366 22 H 3.327218 2.155698 3.369479 4.893667 4.208589 23 H 3.225642 2.106304 2.926052 4.424891 4.169898 16 17 18 19 20 16 H 0.000000 17 H 2.429500 0.000000 18 C 3.529071 3.988863 0.000000 19 H 4.166266 4.878779 1.081470 0.000000 20 H 4.214368 4.509254 1.085267 1.738195 0.000000 21 C 2.217729 3.459372 1.557591 2.191654 2.164958 22 H 2.495046 4.260423 2.191438 2.333123 2.858545 23 H 2.594143 3.773684 2.163390 2.893826 2.251403 21 22 23 21 C 0.000000 22 H 1.081765 0.000000 23 H 1.085525 1.740194 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447147 -1.150364 -0.228997 2 8 0 2.003307 -0.012288 0.352300 3 6 0 1.465282 1.141347 -0.216683 4 6 0 0.347789 0.695356 -1.079480 5 6 0 0.337383 -0.676112 -1.089943 6 1 0 -0.057380 1.344375 -1.820399 7 1 0 -0.059990 -1.308933 -1.849836 8 8 0 1.893426 2.227599 0.020834 9 8 0 1.851757 -2.246792 0.002908 10 6 0 -0.812907 0.674193 1.445215 11 6 0 -1.242011 1.360456 0.337161 12 6 0 -1.265966 -1.356101 0.295136 13 6 0 -0.821212 -0.723181 1.421478 14 1 0 -0.268573 1.185681 2.214584 15 1 0 -1.068038 2.418816 0.280821 16 1 0 -1.117884 -2.414773 0.195145 17 1 0 -0.279703 -1.270264 2.167460 18 6 0 -2.362804 0.807772 -0.525770 19 1 0 -2.290716 1.189136 -1.535197 20 1 0 -3.298315 1.177998 -0.118884 21 6 0 -2.396914 -0.749428 -0.518319 22 1 0 -2.398429 -1.141484 -1.526538 23 1 0 -3.323610 -1.072337 -0.054284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2386038 0.8937977 0.6723025 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7049173765 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.003016 0.005321 -0.002545 Ang= 0.76 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610216575 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0019 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 0.000085536 0.000011676 0.000905214 2 8 0.001044676 0.000116574 -0.001217899 3 6 -0.000541206 -0.000265690 0.000467759 4 6 -0.000054650 0.001035722 0.001031747 5 6 -0.000815922 0.000021842 -0.000470057 6 1 -0.000524431 0.000056358 0.000023937 7 1 0.000613919 -0.000382489 0.000276900 8 8 0.000434210 -0.000931698 -0.000173586 9 8 0.000146992 0.000827423 -0.000629591 10 6 0.000621750 0.000581703 -0.000076620 11 6 -0.000463794 -0.000023482 0.000259263 12 6 0.002047279 0.002382082 -0.004396268 13 6 -0.001006511 -0.004235203 0.002905596 14 1 -0.000055956 -0.000024374 -0.000187188 15 1 0.000283166 -0.000092596 -0.000052542 16 1 -0.000003111 0.000314805 0.000031653 17 1 -0.000197494 -0.000293990 0.000264780 18 6 -0.000200709 -0.000301491 0.000503943 19 1 0.000106295 -0.000411381 0.000103981 20 1 -0.000667431 -0.000360132 0.000490449 21 6 0.000131568 0.001132527 -0.000018203 22 1 -0.000424242 0.000270954 0.000128329 23 1 -0.000559934 0.000570860 -0.000171596 ------------------------------------------------------------------- Cartesian Forces: Max 0.004396268 RMS 0.001019725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004588554 RMS 0.000523643 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 14 15 16 17 19 20 26 27 28 29 30 31 32 33 34 35 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 --- -0.05333 -0.00198 0.00544 0.01055 0.01798 Eigenvalues --- 0.01850 0.01941 0.02173 0.02297 0.02542 Eigenvalues --- 0.02759 0.02970 0.03460 0.03600 0.04441 Eigenvalues --- 0.04854 0.05027 0.05137 0.05432 0.06451 Eigenvalues --- 0.07073 0.07174 0.07395 0.07809 0.08293 Eigenvalues --- 0.08765 0.08984 0.09276 0.10857 0.11061 Eigenvalues --- 0.11268 0.12771 0.12830 0.14262 0.15422 Eigenvalues --- 0.15904 0.20137 0.20571 0.24412 0.24640 Eigenvalues --- 0.25002 0.25943 0.26767 0.29361 0.30186 Eigenvalues --- 0.32507 0.32737 0.35508 0.35515 0.35776 Eigenvalues --- 0.35802 0.35808 0.35845 0.36022 0.36064 Eigenvalues --- 0.36975 0.37119 0.39216 0.43328 0.58500 Eigenvalues --- 0.61829 1.10352 1.117261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R7 R13 R12 1 0.56193 0.56020 -0.16117 0.16017 -0.14972 D18 D20 D46 D15 D7 1 -0.13214 0.13170 -0.12689 -0.12348 0.12153 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07023 0.00347 -0.00056 -0.05333 2 R2 -0.00027 0.00578 -0.00024 -0.00198 3 R3 -0.00016 -0.00841 0.00096 0.00544 4 R4 0.06978 0.00251 0.00012 0.01055 5 R5 -0.00035 0.00670 0.00008 0.01798 6 R6 -0.00016 -0.00811 -0.00003 0.01850 7 R7 0.00103 -0.16117 -0.00006 0.01941 8 R8 0.00130 -0.00296 0.00018 0.02173 9 R9 -0.42225 0.56193 0.00004 0.02297 10 R10 0.00124 -0.00276 -0.00002 0.02542 11 R11 -0.40406 0.56020 -0.00022 0.02759 12 R12 0.01046 -0.14972 -0.00005 0.02970 13 R13 -0.25289 0.16017 0.00017 0.03460 14 R14 -0.00010 0.00047 0.00011 0.03600 15 R15 0.00044 -0.00056 -0.00006 0.04441 16 R16 -0.01845 -0.01330 -0.00020 0.04854 17 R17 0.01036 -0.11400 0.00020 0.05027 18 R18 0.00047 0.00050 0.00017 0.05137 19 R19 -0.01851 -0.01900 -0.00009 0.05432 20 R20 -0.00007 0.00138 0.00027 0.06451 21 R21 0.00020 0.00155 0.00016 0.07073 22 R22 -0.00029 -0.00280 0.00004 0.07174 23 R23 -0.07159 0.03998 0.00007 0.07395 24 R24 0.00018 0.00043 -0.00014 0.07809 25 R25 -0.00031 -0.00277 0.00015 0.08293 26 A1 -0.07484 0.00292 0.00109 0.08765 27 A2 0.06416 -0.00368 0.00087 0.08984 28 A3 0.00910 0.00098 0.00052 0.09276 29 A4 0.04422 -0.03734 -0.00063 0.10857 30 A5 -0.07482 0.00130 -0.00031 0.11061 31 A6 0.06448 -0.00265 -0.00024 0.11268 32 A7 0.00952 0.00147 0.00027 0.12771 33 A8 0.03386 0.02120 -0.00019 0.12830 34 A9 -0.13998 0.00247 -0.00042 0.14262 35 A10 0.04278 -0.05883 -0.00009 0.15422 36 A11 0.06427 0.02646 0.00029 0.15904 37 A12 0.02554 -0.00677 -0.00070 0.20137 38 A13 0.01531 -0.05734 0.00165 0.20571 39 A14 0.03400 0.01870 -0.00037 0.24412 40 A15 -0.14256 0.00698 -0.00009 0.24640 41 A16 0.03716 -0.06212 -0.00006 0.25002 42 A17 0.06490 0.02796 -0.00180 0.25943 43 A18 0.04110 -0.00940 -0.00181 0.26767 44 A19 0.00463 -0.05455 -0.00005 0.29361 45 A20 0.05790 0.01668 0.00118 0.30186 46 A21 -0.00959 0.00686 0.00097 0.32507 47 A22 -0.05072 -0.01610 -0.00346 0.32737 48 A23 0.01879 -0.04343 -0.00024 0.35508 49 A24 0.03402 -0.01633 -0.00025 0.35515 50 A25 0.03233 -0.06215 -0.00023 0.35776 51 A26 0.05923 0.00654 0.00009 0.35802 52 A27 -0.12858 0.03385 0.00015 0.35808 53 A28 0.03499 0.00732 -0.00090 0.35845 54 A29 0.01251 -0.04552 0.00001 0.36022 55 A30 0.04960 -0.01816 0.00052 0.36064 56 A31 0.02415 -0.05620 -0.00107 0.36975 57 A32 0.05925 0.01148 -0.00029 0.37119 58 A33 -0.12994 0.02736 0.00323 0.39216 59 A34 0.03446 0.01049 -0.00096 0.43328 60 A35 0.05756 0.01846 0.00005 0.58500 61 A36 -0.05004 -0.02311 0.00012 0.61829 62 A37 -0.01012 0.01071 0.00008 1.10352 63 A38 0.01881 0.00503 0.00095 1.11726 64 A39 0.01507 -0.02664 0.000001000.00000 65 A40 0.01977 0.01927 0.000001000.00000 66 A41 -0.00132 0.00132 0.000001000.00000 67 A42 -0.04095 0.00278 0.000001000.00000 68 A43 -0.01111 -0.00394 0.000001000.00000 69 A44 0.01968 0.01256 0.000001000.00000 70 A45 0.01779 0.00605 0.000001000.00000 71 A46 0.01662 -0.02246 0.000001000.00000 72 A47 -0.04074 0.00487 0.000001000.00000 73 A48 -0.01139 -0.00294 0.000001000.00000 74 A49 -0.00135 -0.00011 0.000001000.00000 75 D1 -0.21790 0.04205 0.000001000.00000 76 D2 -0.11525 0.02793 0.000001000.00000 77 D3 0.12816 -0.02305 0.000001000.00000 78 D4 0.05063 0.10567 0.000001000.00000 79 D5 0.06302 0.00661 0.000001000.00000 80 D6 0.01300 -0.00719 0.000001000.00000 81 D7 -0.06454 0.12153 0.000001000.00000 82 D8 -0.05214 0.02247 0.000001000.00000 83 D9 0.21754 -0.04145 0.000001000.00000 84 D10 0.11617 -0.02603 0.000001000.00000 85 D11 -0.12706 0.02058 0.000001000.00000 86 D12 -0.04721 -0.10612 0.000001000.00000 87 D13 -0.07675 -0.00456 0.000001000.00000 88 D14 -0.01301 0.00322 0.000001000.00000 89 D15 0.06684 -0.12348 0.000001000.00000 90 D16 0.03730 -0.02192 0.000001000.00000 91 D17 -0.00046 0.00148 0.000001000.00000 92 D18 0.14543 -0.13214 0.000001000.00000 93 D19 0.07084 -0.06463 0.000001000.00000 94 D20 -0.14474 0.13170 0.000001000.00000 95 D21 0.00115 -0.00193 0.000001000.00000 96 D22 -0.07344 0.06558 0.000001000.00000 97 D23 -0.07124 0.06191 0.000001000.00000 98 D24 0.07465 -0.07172 0.000001000.00000 99 D25 0.00006 -0.00421 0.000001000.00000 100 D26 -0.13936 0.01382 0.000001000.00000 101 D27 -0.06417 0.00534 0.000001000.00000 102 D28 -0.01739 -0.00159 0.000001000.00000 103 D29 -0.08263 0.01375 0.000001000.00000 104 D30 -0.00743 0.00528 0.000001000.00000 105 D31 0.03935 -0.00165 0.000001000.00000 106 D32 -0.00160 0.01815 0.000001000.00000 107 D33 0.07360 0.00967 0.000001000.00000 108 D34 0.12037 0.00275 0.000001000.00000 109 D35 0.14504 -0.00053 0.000001000.00000 110 D36 0.06778 0.00363 0.000001000.00000 111 D37 0.01915 0.00756 0.000001000.00000 112 D38 0.08623 0.00463 0.000001000.00000 113 D39 0.00897 0.00879 0.000001000.00000 114 D40 -0.03967 0.01272 0.000001000.00000 115 D41 0.00380 -0.00086 0.000001000.00000 116 D42 -0.07346 0.00329 0.000001000.00000 117 D43 -0.12210 0.00723 0.000001000.00000 118 D44 0.06759 -0.03439 0.000001000.00000 119 D45 -0.00096 0.00936 0.000001000.00000 120 D46 0.08747 -0.12689 0.000001000.00000 121 D47 0.04955 -0.00336 0.000001000.00000 122 D48 -0.01901 0.04040 0.000001000.00000 123 D49 0.06942 -0.09585 0.000001000.00000 124 D50 0.00198 0.00145 0.000001000.00000 125 D51 -0.01094 0.03018 0.000001000.00000 126 D52 0.01404 -0.03275 0.000001000.00000 127 D53 0.00112 -0.00402 0.000001000.00000 128 D54 -0.02356 0.01525 0.000001000.00000 129 D55 -0.04066 0.02626 0.000001000.00000 130 D56 -0.04834 0.03690 0.000001000.00000 131 D57 -0.04275 0.09832 0.000001000.00000 132 D58 -0.05985 0.10933 0.000001000.00000 133 D59 -0.06753 0.11998 0.000001000.00000 134 D60 0.03718 -0.03450 0.000001000.00000 135 D61 0.02008 -0.02349 0.000001000.00000 136 D62 0.01240 -0.01285 0.000001000.00000 137 D63 -0.08204 0.03069 0.000001000.00000 138 D64 -0.06329 0.00677 0.000001000.00000 139 D65 0.00098 -0.01538 0.000001000.00000 140 D66 0.01973 -0.03930 0.000001000.00000 141 D67 -0.08667 0.11801 0.000001000.00000 142 D68 -0.06791 0.09409 0.000001000.00000 143 D69 0.06096 -0.02914 0.000001000.00000 144 D70 0.03580 -0.00851 0.000001000.00000 145 D71 0.05289 -0.01828 0.000001000.00000 146 D72 0.06373 -0.11088 0.000001000.00000 147 D73 0.03858 -0.09025 0.000001000.00000 148 D74 0.05567 -0.10002 0.000001000.00000 149 D75 -0.01436 0.01907 0.000001000.00000 150 D76 -0.03951 0.03969 0.000001000.00000 151 D77 -0.02243 0.02993 0.000001000.00000 152 D78 0.00069 -0.00983 0.000001000.00000 153 D79 -0.00613 -0.03115 0.000001000.00000 154 D80 0.02572 -0.03203 0.000001000.00000 155 D81 0.00909 0.01319 0.000001000.00000 156 D82 0.00227 -0.00812 0.000001000.00000 157 D83 0.03412 -0.00900 0.000001000.00000 158 D84 -0.02279 0.01402 0.000001000.00000 159 D85 -0.02961 -0.00730 0.000001000.00000 160 D86 0.00224 -0.00818 0.000001000.00000 RFO step: Lambda0=5.813799848D-06 Lambda=-2.01832001D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08035079 RMS(Int)= 0.00257208 Iteration 2 RMS(Cart)= 0.00358503 RMS(Int)= 0.00069134 Iteration 3 RMS(Cart)= 0.00000521 RMS(Int)= 0.00069133 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63374 0.00010 0.00000 0.00441 0.00448 2.63821 R2 2.80146 -0.00061 0.00000 -0.01020 -0.01026 2.79121 R3 2.25159 0.00057 0.00000 0.00165 0.00165 2.25324 R4 2.63485 0.00010 0.00000 -0.00343 -0.00329 2.63156 R5 2.79789 -0.00042 0.00000 0.00179 0.00177 2.79967 R6 2.25160 0.00067 0.00000 0.00102 0.00102 2.25262 R7 2.59185 -0.00015 0.00000 0.00461 0.00392 2.59577 R8 2.01267 -0.00023 0.00000 -0.00077 -0.00077 2.01190 R9 4.21570 0.00012 0.00000 -0.03720 -0.03742 4.17828 R10 2.01396 -0.00022 0.00000 -0.00244 -0.00244 2.01152 R11 4.20504 -0.00039 0.00000 0.03423 0.03411 4.23915 R12 2.59304 -0.00077 0.00000 -0.00072 -0.00046 2.59258 R13 2.64108 -0.00126 0.00000 -0.02100 -0.02077 2.62031 R14 2.02637 -0.00010 0.00000 -0.00090 -0.00090 2.02547 R15 2.02965 0.00005 0.00000 0.00080 0.00080 2.03045 R16 2.86983 -0.00051 0.00000 0.00011 0.00036 2.87018 R17 2.58211 0.00459 0.00000 0.04148 0.04144 2.62356 R18 2.02889 0.00031 0.00000 0.00151 0.00151 2.03040 R19 2.87139 -0.00135 0.00000 -0.01073 -0.01069 2.86071 R20 2.02564 0.00014 0.00000 0.00051 0.00051 2.02615 R21 2.04368 0.00003 0.00000 0.00090 0.00090 2.04458 R22 2.05086 -0.00030 0.00000 -0.00212 -0.00212 2.04873 R23 2.94342 0.00139 0.00000 0.01227 0.01256 2.95599 R24 2.04424 0.00000 0.00000 -0.00051 -0.00051 2.04373 R25 2.05135 -0.00039 0.00000 -0.00258 -0.00258 2.04877 A1 1.85430 -0.00054 0.00000 -0.00880 -0.00931 1.84499 A2 2.13500 0.00120 0.00000 0.01016 0.01036 2.14536 A3 2.29378 -0.00066 0.00000 -0.00114 -0.00094 2.29284 A4 1.92991 0.00077 0.00000 0.00739 0.00725 1.93716 A5 1.85440 -0.00089 0.00000 -0.00903 -0.00944 1.84496 A6 2.13448 0.00131 0.00000 0.01389 0.01408 2.14856 A7 2.29428 -0.00042 0.00000 -0.00479 -0.00461 2.28967 A8 1.88744 0.00056 0.00000 -0.00003 0.00010 1.88755 A9 2.10477 -0.00026 0.00000 -0.01853 -0.01867 2.08610 A10 1.64889 -0.00052 0.00000 0.04224 0.04347 1.69236 A11 2.21573 -0.00030 0.00000 0.00573 0.00542 2.22115 A12 1.87293 0.00030 0.00000 0.00196 -0.00096 1.87197 A13 1.55978 0.00014 0.00000 -0.01072 -0.00934 1.55044 A14 1.88576 0.00011 0.00000 0.00378 0.00382 1.88958 A15 2.09815 -0.00003 0.00000 0.00258 0.00257 2.10072 A16 1.65102 -0.00005 0.00000 -0.04872 -0.04746 1.60357 A17 2.21682 0.00001 0.00000 0.00412 0.00387 2.22069 A18 1.88208 -0.00001 0.00000 0.00036 -0.00239 1.87970 A19 1.56450 -0.00016 0.00000 0.01786 0.01892 1.58342 A20 2.07656 0.00020 0.00000 0.00147 0.00088 2.07743 A21 2.09390 -0.00021 0.00000 -0.00214 -0.00189 2.09201 A22 2.08532 -0.00001 0.00000 0.00302 0.00320 2.08853 A23 1.71209 0.00021 0.00000 0.00097 0.00078 1.71288 A24 1.71635 0.00025 0.00000 0.02371 0.02461 1.74096 A25 1.62744 -0.00030 0.00000 0.00006 -0.00084 1.62659 A26 2.07662 -0.00015 0.00000 -0.00237 -0.00256 2.07406 A27 2.10323 0.00012 0.00000 0.00415 0.00366 2.10688 A28 2.03572 -0.00003 0.00000 -0.01132 -0.01085 2.02488 A29 1.70824 -0.00046 0.00000 0.01200 0.01170 1.71995 A30 1.71527 -0.00001 0.00000 0.00235 0.00301 1.71829 A31 1.65194 0.00037 0.00000 0.00312 0.00249 1.65443 A32 2.08131 0.00056 0.00000 0.00640 0.00638 2.08768 A33 2.09281 -0.00046 0.00000 -0.02306 -0.02367 2.06914 A34 2.03364 -0.00007 0.00000 0.00929 0.00986 2.04350 A35 2.07038 -0.00003 0.00000 0.00345 0.00261 2.07300 A36 2.08917 -0.00040 0.00000 -0.00902 -0.00882 2.08035 A37 2.09635 0.00042 0.00000 0.00910 0.00950 2.10584 A38 1.93140 -0.00025 0.00000 -0.01244 -0.01163 1.91977 A39 1.87443 -0.00080 0.00000 -0.00642 -0.00599 1.86844 A40 1.95766 0.00066 0.00000 0.00681 0.00462 1.96228 A41 1.86200 0.00012 0.00000 -0.00093 -0.00135 1.86065 A42 1.93743 -0.00017 0.00000 -0.00003 0.00039 1.93782 A43 1.89693 0.00041 0.00000 0.01296 0.01383 1.91076 A44 1.96647 -0.00056 0.00000 -0.00907 -0.01158 1.95489 A45 1.93403 -0.00013 0.00000 0.00117 0.00192 1.93595 A46 1.86271 -0.00018 0.00000 -0.01200 -0.01113 1.85157 A47 1.93682 0.00049 0.00000 0.00592 0.00673 1.94355 A48 1.89455 0.00049 0.00000 0.01152 0.01204 1.90659 A49 1.86440 -0.00011 0.00000 0.00267 0.00221 1.86661 D1 -0.14925 0.00004 0.00000 -0.04373 -0.04320 -0.19245 D2 3.00656 -0.00010 0.00000 -0.05806 -0.05751 2.94905 D3 0.08714 -0.00010 0.00000 0.03493 0.03443 0.12157 D4 2.83231 0.00012 0.00000 0.05970 0.05950 2.89181 D5 -1.84055 -0.00009 0.00000 0.05216 0.05382 -1.78673 D6 -3.07047 0.00007 0.00000 0.05120 0.05055 -3.01992 D7 -0.32530 0.00029 0.00000 0.07597 0.07561 -0.24968 D8 1.28503 0.00008 0.00000 0.06843 0.06994 1.35496 D9 0.15119 -0.00004 0.00000 0.03486 0.03428 0.18547 D10 -2.99783 -0.00005 0.00000 0.04302 0.04224 -2.95559 D11 -0.09242 0.00003 0.00000 -0.01094 -0.01052 -0.10294 D12 -2.85395 0.00010 0.00000 0.01784 0.01747 -2.83648 D13 1.82500 0.00027 0.00000 0.00706 0.00527 1.83028 D14 3.05755 0.00002 0.00000 -0.02026 -0.01950 3.03806 D15 0.29602 0.00010 0.00000 0.00852 0.00850 0.30452 D16 -1.30821 0.00026 0.00000 -0.00226 -0.00370 -1.31191 D17 0.00323 0.00005 0.00000 -0.01471 -0.01480 -0.01157 D18 -2.70727 -0.00018 0.00000 -0.04120 -0.04170 -2.74897 D19 1.76862 0.00004 0.00000 -0.06778 -0.06738 1.70124 D20 2.73374 0.00000 0.00000 -0.05277 -0.05249 2.68125 D21 0.02325 -0.00023 0.00000 -0.07926 -0.07940 -0.05615 D22 -1.78405 -0.00001 0.00000 -0.10584 -0.10507 -1.88912 D23 -1.75682 0.00030 0.00000 -0.06273 -0.06323 -1.82005 D24 1.81587 0.00007 0.00000 -0.08921 -0.09013 1.72574 D25 0.00858 0.00029 0.00000 -0.11579 -0.11581 -0.10723 D26 -0.95893 -0.00007 0.00000 0.08906 0.08896 -0.86997 D27 1.15344 -0.00010 0.00000 0.09287 0.09297 1.24641 D28 -3.07849 -0.00016 0.00000 0.08466 0.08528 -2.99321 D29 0.97108 0.00040 0.00000 0.10473 0.10502 1.07611 D30 3.08346 0.00036 0.00000 0.10853 0.10903 -3.09070 D31 -1.14847 0.00031 0.00000 0.10033 0.10134 -1.04713 D32 -3.06454 0.00020 0.00000 0.10715 0.10701 -2.95754 D33 -0.95217 0.00016 0.00000 0.11096 0.11101 -0.84116 D34 1.09909 0.00011 0.00000 0.10275 0.10332 1.20241 D35 0.93644 0.00069 0.00000 0.10331 0.10346 1.03990 D36 -1.17956 0.00022 0.00000 0.09302 0.09296 -1.08660 D37 3.04974 0.00021 0.00000 0.08246 0.08182 3.13156 D38 -0.99442 0.00059 0.00000 0.11742 0.11701 -0.87742 D39 -3.11042 0.00012 0.00000 0.10712 0.10651 -3.00391 D40 1.11888 0.00011 0.00000 0.09657 0.09537 1.21424 D41 3.03590 0.00065 0.00000 0.10557 0.10556 3.14146 D42 0.91990 0.00018 0.00000 0.09527 0.09507 1.01497 D43 -1.13399 0.00017 0.00000 0.08472 0.08392 -1.05007 D44 -1.12573 0.00024 0.00000 0.00161 0.00289 -1.12284 D45 -2.94535 -0.00013 0.00000 -0.02626 -0.02587 -2.97122 D46 0.59581 0.00005 0.00000 0.00325 0.00323 0.59905 D47 1.76525 0.00016 0.00000 0.01260 0.01341 1.77866 D48 -0.05437 -0.00022 0.00000 -0.01526 -0.01535 -0.06972 D49 -2.79639 -0.00004 0.00000 0.01425 0.01376 -2.78264 D50 -0.00731 -0.00005 0.00000 -0.03575 -0.03575 -0.04306 D51 2.88583 -0.00005 0.00000 -0.01867 -0.01927 2.86656 D52 -2.89954 0.00006 0.00000 -0.04595 -0.04550 -2.94505 D53 -0.00640 0.00006 0.00000 -0.02886 -0.02903 -0.03543 D54 -0.93456 -0.00037 0.00000 0.08356 0.08316 -0.85140 D55 -2.96063 0.00007 0.00000 0.09499 0.09421 -2.86642 D56 1.23947 -0.00030 0.00000 0.07917 0.07832 1.31778 D57 -2.70378 -0.00046 0.00000 0.08165 0.08212 -2.62167 D58 1.55334 -0.00001 0.00000 0.09308 0.09316 1.64650 D59 -0.52975 -0.00039 0.00000 0.07726 0.07727 -0.45248 D60 0.82838 -0.00025 0.00000 0.10862 0.10873 0.93711 D61 -1.19769 0.00019 0.00000 0.12004 0.11977 -1.07791 D62 3.00241 -0.00018 0.00000 0.10423 0.10388 3.10629 D63 1.13774 -0.00002 0.00000 -0.01043 -0.01185 1.12589 D64 -1.75435 0.00010 0.00000 -0.02493 -0.02588 -1.78023 D65 2.95507 -0.00015 0.00000 0.00150 0.00086 2.95593 D66 0.06298 -0.00003 0.00000 -0.01300 -0.01317 0.04981 D67 -0.60792 -0.00006 0.00000 -0.01582 -0.01588 -0.62380 D68 2.78318 0.00006 0.00000 -0.03033 -0.02991 2.75326 D69 -1.17391 0.00005 0.00000 0.08254 0.08310 -1.09082 D70 1.00791 0.00018 0.00000 0.08442 0.08472 1.09263 D71 3.03152 -0.00012 0.00000 0.08137 0.08202 3.11354 D72 0.60372 -0.00036 0.00000 0.09378 0.09334 0.69706 D73 2.78555 -0.00023 0.00000 0.09566 0.09496 2.88051 D74 -1.47402 -0.00052 0.00000 0.09261 0.09226 -1.38176 D75 -2.94812 -0.00012 0.00000 0.07652 0.07647 -2.87165 D76 -0.76630 0.00000 0.00000 0.07839 0.07809 -0.68821 D77 1.25731 -0.00029 0.00000 0.07534 0.07539 1.33270 D78 -0.04655 -0.00007 0.00000 -0.12071 -0.12079 -0.16734 D79 -2.22685 0.00015 0.00000 -0.11997 -0.11974 -2.34659 D80 2.01256 -0.00030 0.00000 -0.13354 -0.13379 1.87877 D81 2.12414 -0.00004 0.00000 -0.13197 -0.13231 1.99183 D82 -0.05616 0.00018 0.00000 -0.13124 -0.13126 -0.18741 D83 -2.09994 -0.00028 0.00000 -0.14481 -0.14531 -2.24524 D84 -2.11640 0.00026 0.00000 -0.12529 -0.12529 -2.24169 D85 1.98648 0.00047 0.00000 -0.12456 -0.12423 1.86225 D86 -0.05730 0.00002 0.00000 -0.13813 -0.13828 -0.19558 Item Value Threshold Converged? Maximum Force 0.004589 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.373824 0.001800 NO RMS Displacement 0.080372 0.001200 NO Predicted change in Energy=-9.014772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558740 1.182965 -0.283500 2 8 0 -2.085511 0.087709 0.403505 3 6 0 -1.628731 -1.109644 -0.141407 4 6 0 -0.548585 -0.735226 -1.083743 5 6 0 -0.502800 0.635553 -1.159277 6 1 0 -0.232862 -1.432501 -1.823750 7 1 0 -0.100998 1.223993 -1.950065 8 8 0 -2.079694 -2.172991 0.153341 9 8 0 -1.951381 2.297538 -0.124491 10 6 0 0.776552 -0.743906 1.339882 11 6 0 1.146342 -1.379365 0.181583 12 6 0 1.114576 1.341247 0.225753 13 6 0 0.732434 0.641814 1.362509 14 1 0 0.319128 -1.302208 2.132278 15 1 0 1.028399 -2.445256 0.114910 16 1 0 0.926050 2.397192 0.163618 17 1 0 0.210924 1.135548 2.158658 18 6 0 2.181610 -0.764438 -0.744132 19 1 0 1.986384 -1.060693 -1.766251 20 1 0 3.141455 -1.191123 -0.475793 21 6 0 2.248430 0.792957 -0.614131 22 1 0 2.274734 1.268473 -1.585124 23 1 0 3.162906 1.069775 -0.101773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396083 0.000000 3 C 2.298074 1.392563 0.000000 4 C 2.310899 2.291565 1.481520 0.000000 5 C 1.477043 2.290719 2.312897 1.373621 0.000000 6 H 3.312247 3.271698 2.209743 1.064652 2.188889 7 H 2.214528 3.281573 3.324315 2.188467 1.064449 8 O 3.424129 2.274507 1.192037 2.437589 3.478143 9 O 1.192361 2.275986 3.422466 3.476443 2.435439 10 C 3.435373 3.124067 2.848398 2.762250 3.128170 11 C 3.754904 3.556182 2.806796 2.211050 2.928732 12 C 2.725988 3.441440 3.696945 2.965236 2.243260 13 C 2.872572 3.027794 3.302191 3.085676 2.808068 14 H 3.941884 3.271515 3.000146 3.378932 3.907021 15 H 4.473924 4.024380 2.984945 2.616840 3.668720 16 H 2.801507 3.802730 4.349465 3.680014 2.625840 17 H 3.016305 3.074434 3.703446 3.819661 3.430465 18 C 4.242026 4.500172 3.873131 2.751392 3.055877 19 H 4.449770 4.754681 3.963782 2.645338 3.072735 20 H 5.269260 5.452500 4.782586 3.767472 4.133339 21 C 3.841350 4.507328 4.344622 3.221673 2.809133 22 H 4.049328 4.935644 4.793411 3.498188 2.880387 23 H 4.726497 5.363361 5.264145 4.242341 3.839826 6 7 8 9 10 6 H 0.000000 7 H 2.662762 0.000000 8 O 2.804996 4.458593 0.000000 9 O 4.444545 2.812319 4.480992 0.000000 10 C 3.391407 3.932744 3.407096 4.340092 0.000000 11 C 2.434417 3.588489 3.322341 4.817591 1.371936 12 C 3.702664 2.495106 4.749576 3.230675 2.388181 13 C 3.922604 3.465067 4.158519 3.486468 1.386607 14 H 3.996476 4.819099 3.229365 4.817301 1.071834 15 H 2.524847 4.359248 3.120231 5.606290 2.111533 16 H 4.467578 2.626572 5.470025 2.893535 3.357447 17 H 4.759348 4.121495 4.496071 3.352396 2.126659 18 C 2.727922 3.258594 4.576919 5.180856 2.513508 19 H 2.250911 3.100119 4.631957 5.429464 3.348448 20 H 3.641602 4.303460 5.349792 6.183134 3.014870 21 C 3.545794 2.736846 5.302690 4.487976 2.889038 22 H 3.693269 2.404009 5.816096 4.588297 3.853554 23 H 4.556076 3.754069 6.169722 5.259643 3.326032 11 12 13 14 15 11 C 0.000000 12 C 2.721155 0.000000 13 C 2.377197 1.388327 0.000000 14 H 2.120246 3.354911 2.131334 0.000000 15 H 1.074467 3.789104 3.342767 2.424746 0.000000 16 H 3.783019 1.074441 2.134521 4.234328 4.843774 17 H 3.332959 2.143600 1.072194 2.440298 4.203251 18 C 1.518836 2.552087 2.918148 3.468684 2.212012 19 H 2.145059 3.239975 3.776249 4.246951 2.524582 20 H 2.109041 3.318629 3.541524 3.844464 2.527210 21 C 2.562566 1.513820 2.495635 3.956600 3.536383 22 H 3.377213 2.151868 3.385252 4.924619 4.270274 23 H 3.185138 2.092038 2.869575 4.324854 4.118072 16 17 18 19 20 16 H 0.000000 17 H 2.466442 0.000000 18 C 3.520845 3.989955 0.000000 19 H 4.099472 4.835353 1.081946 0.000000 20 H 4.265310 4.576215 1.084144 1.736803 0.000000 21 C 2.219719 3.457913 1.564240 2.198196 2.180185 22 H 2.480132 4.277018 2.201969 2.353925 2.833978 23 H 2.614573 3.718611 2.177132 2.948488 2.291726 21 22 23 21 C 0.000000 22 H 1.081496 0.000000 23 H 1.084161 1.740305 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429604 -1.174726 -0.220864 2 8 0 1.970033 -0.039424 0.385827 3 6 0 1.479235 1.122749 -0.203836 4 6 0 0.367968 0.688453 -1.082114 5 6 0 0.334722 -0.684766 -1.082738 6 1 0 0.016240 1.342120 -1.845324 7 1 0 -0.090519 -1.318422 -1.824832 8 8 0 1.929209 2.204461 0.016106 9 8 0 1.840563 -2.275522 -0.018172 10 6 0 -0.863118 0.814931 1.387390 11 6 0 -1.284240 1.383948 0.212196 12 6 0 -1.220232 -1.329975 0.399841 13 6 0 -0.802595 -0.567120 1.482007 14 1 0 -0.381899 1.419089 2.130525 15 1 0 -1.180929 2.445766 0.084339 16 1 0 -1.022377 -2.385961 0.386702 17 1 0 -0.245375 -1.012650 2.282387 18 6 0 -2.347325 0.710802 -0.638445 19 1 0 -2.194841 0.953600 -1.681712 20 1 0 -3.300889 1.142443 -0.356012 21 6 0 -2.391598 -0.837929 -0.423230 22 1 0 -2.449831 -1.365048 -1.365774 23 1 0 -3.282551 -1.095248 0.138369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2329940 0.8942824 0.6730493 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4249794043 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999739 0.022696 0.002659 -0.000605 Ang= 2.62 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609188579 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0020 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 0.000213234 -0.001454589 -0.001417263 2 8 -0.004960351 0.000330931 0.002342695 3 6 0.001424390 0.001721156 -0.002025430 4 6 0.002125033 -0.003099729 0.000965469 5 6 0.003405837 0.001740071 0.003795579 6 1 0.000770934 0.000594734 -0.001217148 7 1 0.000082661 -0.000437758 -0.001140975 8 8 0.000304015 0.001680438 0.001505848 9 8 0.000224299 -0.001306542 0.001769698 10 6 0.000079210 -0.002040140 0.001795614 11 6 -0.000896685 -0.001027054 -0.003820532 12 6 -0.006995424 -0.007715981 0.010140232 13 6 0.002526380 0.012279542 -0.009391350 14 1 -0.000844248 -0.000135571 -0.000106078 15 1 -0.000715186 0.000199536 -0.000691799 16 1 -0.000220742 -0.000710929 0.000918335 17 1 0.000131273 0.001277557 -0.000963168 18 6 0.000087663 0.001494016 -0.001561304 19 1 0.001173665 0.000349399 -0.000244910 20 1 0.001136589 0.001578712 0.000502970 21 6 -0.000294326 -0.003153529 -0.000153887 22 1 -0.000327171 -0.001122920 -0.000518293 23 1 0.001568949 -0.001041351 -0.000484302 ------------------------------------------------------------------- Cartesian Forces: Max 0.012279542 RMS 0.002981986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013751824 RMS 0.001524707 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 21 24 25 35 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 --- -0.05227 -0.00003 0.00148 0.00691 0.01517 Eigenvalues --- 0.01832 0.01923 0.02110 0.02308 0.02557 Eigenvalues --- 0.02763 0.02994 0.03498 0.03609 0.04453 Eigenvalues --- 0.04848 0.05017 0.05150 0.05409 0.06567 Eigenvalues --- 0.07028 0.07106 0.07385 0.07800 0.08259 Eigenvalues --- 0.08754 0.09133 0.09325 0.10793 0.10990 Eigenvalues --- 0.11235 0.12735 0.12794 0.14338 0.15467 Eigenvalues --- 0.15932 0.20029 0.20710 0.24407 0.24597 Eigenvalues --- 0.25005 0.25927 0.27550 0.29345 0.30246 Eigenvalues --- 0.32662 0.33384 0.35510 0.35521 0.35779 Eigenvalues --- 0.35803 0.35812 0.35884 0.36023 0.36072 Eigenvalues --- 0.37075 0.37128 0.40712 0.43553 0.58482 Eigenvalues --- 0.61844 1.10352 1.117461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R12 R7 D20 1 0.59050 0.55136 -0.15266 -0.13879 0.13818 R13 D46 D18 D59 D72 1 0.13469 -0.12459 -0.11678 0.11316 -0.11050 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06860 -0.00447 -0.00244 -0.05227 2 R2 -0.00083 0.00789 0.00030 -0.00003 3 R3 -0.00028 -0.00745 0.00124 0.00148 4 R4 0.07057 0.00179 -0.00079 0.00691 5 R5 0.00128 0.00480 0.00024 0.01517 6 R6 -0.00025 -0.00755 -0.00008 0.01832 7 R7 0.00315 -0.13879 -0.00010 0.01923 8 R8 0.00159 -0.00437 -0.00011 0.02110 9 R9 -0.42442 0.59050 -0.00003 0.02308 10 R10 0.00161 -0.00365 0.00008 0.02557 11 R11 -0.41287 0.55136 -0.00015 0.02763 12 R12 0.01181 -0.15266 -0.00028 0.02994 13 R13 -0.25105 0.13469 0.00007 0.03498 14 R14 -0.00008 -0.00024 0.00094 0.03609 15 R15 0.00049 -0.00110 -0.00041 0.04453 16 R16 -0.01470 -0.01367 0.00032 0.04848 17 R17 0.01059 -0.07993 0.00052 0.05017 18 R18 0.00049 0.00102 -0.00040 0.05150 19 R19 -0.01992 -0.01890 0.00008 0.05409 20 R20 -0.00011 0.00126 -0.00190 0.06567 21 R21 0.00020 0.00123 -0.00027 0.07028 22 R22 -0.00024 -0.00200 0.00015 0.07106 23 R23 -0.07140 0.04523 -0.00015 0.07385 24 R24 0.00024 0.00107 0.00051 0.07800 25 R25 -0.00024 -0.00355 0.00006 0.08259 26 A1 -0.07654 0.00053 -0.00093 0.08754 27 A2 0.06523 0.00141 -0.00295 0.09133 28 A3 0.01132 -0.00193 -0.00345 0.09325 29 A4 0.03950 -0.01728 0.00067 0.10793 30 A5 -0.07293 -0.00559 -0.00109 0.10990 31 A6 0.06328 0.00071 -0.00063 0.11235 32 A7 0.00970 0.00488 0.00069 0.12735 33 A8 0.02844 0.02462 0.00039 0.12794 34 A9 -0.13802 -0.00011 -0.00118 0.14338 35 A10 0.04680 -0.06522 0.00021 0.15467 36 A11 0.06332 0.03260 -0.00137 0.15932 37 A12 0.02461 -0.01229 0.00112 0.20029 38 A13 0.01747 -0.05384 -0.00342 0.20710 39 A14 0.03572 0.01562 0.00008 0.24407 40 A15 -0.14013 -0.00569 -0.00034 0.24597 41 A16 0.03823 -0.05172 -0.00018 0.25005 42 A17 0.06133 0.03572 0.00290 0.25927 43 A18 0.04178 -0.00954 0.00615 0.27550 44 A19 0.00636 -0.05449 -0.00010 0.29345 45 A20 0.05563 0.02050 -0.00324 0.30246 46 A21 -0.00878 0.00565 -0.00015 0.32662 47 A22 -0.04881 -0.02138 0.00918 0.33384 48 A23 0.02027 -0.03427 0.00038 0.35510 49 A24 0.03328 -0.02381 0.00074 0.35521 50 A25 0.03514 -0.06882 0.00035 0.35779 51 A26 0.05739 0.00456 -0.00014 0.35803 52 A27 -0.12901 0.03328 -0.00023 0.35812 53 A28 0.03280 0.01518 0.00236 0.35884 54 A29 0.01300 -0.04425 -0.00015 0.36023 55 A30 0.05036 -0.02756 -0.00139 0.36072 56 A31 0.02481 -0.04650 0.00258 0.37075 57 A32 0.05557 0.01984 0.00160 0.37128 58 A33 -0.12810 0.02051 -0.01230 0.40712 59 A34 0.03358 0.01035 0.00193 0.43553 60 A35 0.05628 0.02035 -0.00036 0.58482 61 A36 -0.04868 -0.03126 0.00013 0.61844 62 A37 -0.00995 0.01569 -0.00014 1.10352 63 A38 0.01977 0.00454 -0.00189 1.11746 64 A39 0.01285 -0.02733 0.000001000.00000 65 A40 0.02143 0.01805 0.000001000.00000 66 A41 -0.00007 0.00130 0.000001000.00000 67 A42 -0.04217 0.00449 0.000001000.00000 68 A43 -0.01113 -0.00318 0.000001000.00000 69 A44 0.01667 0.01257 0.000001000.00000 70 A45 0.01641 0.00123 0.000001000.00000 71 A46 0.01964 -0.02027 0.000001000.00000 72 A47 -0.03833 0.00779 0.000001000.00000 73 A48 -0.01158 -0.00261 0.000001000.00000 74 A49 -0.00124 -0.00084 0.000001000.00000 75 D1 -0.21088 0.08508 0.000001000.00000 76 D2 -0.11054 0.06561 0.000001000.00000 77 D3 0.12131 -0.04929 0.000001000.00000 78 D4 0.03523 0.07108 0.000001000.00000 79 D5 0.05768 -0.02281 0.000001000.00000 80 D6 0.00907 -0.02751 0.000001000.00000 81 D7 -0.07701 0.09286 0.000001000.00000 82 D8 -0.05456 -0.00103 0.000001000.00000 83 D9 0.21203 -0.08382 0.000001000.00000 84 D10 0.11014 -0.08120 0.000001000.00000 85 D11 -0.12390 0.04598 0.000001000.00000 86 D12 -0.04485 -0.08667 0.000001000.00000 87 D13 -0.07144 0.01307 0.000001000.00000 88 D14 -0.01047 0.04307 0.000001000.00000 89 D15 0.06858 -0.08958 0.000001000.00000 90 D16 0.04200 0.01016 0.000001000.00000 91 D17 0.00073 0.00240 0.000001000.00000 92 D18 0.15033 -0.11678 0.000001000.00000 93 D19 0.07243 -0.05317 0.000001000.00000 94 D20 -0.14816 0.13818 0.000001000.00000 95 D21 0.00144 0.01900 0.000001000.00000 96 D22 -0.07646 0.08261 0.000001000.00000 97 D23 -0.07344 0.07104 0.000001000.00000 98 D24 0.07616 -0.04813 0.000001000.00000 99 D25 -0.00174 0.01548 0.000001000.00000 100 D26 -0.14394 0.00681 0.000001000.00000 101 D27 -0.06878 -0.00473 0.000001000.00000 102 D28 -0.02234 -0.00799 0.000001000.00000 103 D29 -0.08917 0.00531 0.000001000.00000 104 D30 -0.01402 -0.00623 0.000001000.00000 105 D31 0.03242 -0.00949 0.000001000.00000 106 D32 -0.00915 0.01687 0.000001000.00000 107 D33 0.06600 0.00532 0.000001000.00000 108 D34 0.11244 0.00206 0.000001000.00000 109 D35 0.13629 0.00113 0.000001000.00000 110 D36 0.06111 -0.00034 0.000001000.00000 111 D37 0.01251 0.00382 0.000001000.00000 112 D38 0.07872 0.00416 0.000001000.00000 113 D39 0.00354 0.00269 0.000001000.00000 114 D40 -0.04505 0.00686 0.000001000.00000 115 D41 -0.00241 -0.00879 0.000001000.00000 116 D42 -0.07759 -0.01026 0.000001000.00000 117 D43 -0.12618 -0.00610 0.000001000.00000 118 D44 0.06650 -0.02940 0.000001000.00000 119 D45 -0.00280 0.01836 0.000001000.00000 120 D46 0.09048 -0.12459 0.000001000.00000 121 D47 0.05062 -0.01004 0.000001000.00000 122 D48 -0.01868 0.03772 0.000001000.00000 123 D49 0.07460 -0.10523 0.000001000.00000 124 D50 0.00369 0.00579 0.000001000.00000 125 D51 -0.00878 0.03068 0.000001000.00000 126 D52 0.01398 -0.01730 0.000001000.00000 127 D53 0.00151 0.00759 0.000001000.00000 128 D54 -0.02855 0.01398 0.000001000.00000 129 D55 -0.04567 0.02512 0.000001000.00000 130 D56 -0.05315 0.03624 0.000001000.00000 131 D57 -0.05125 0.09090 0.000001000.00000 132 D58 -0.06837 0.10204 0.000001000.00000 133 D59 -0.07585 0.11316 0.000001000.00000 134 D60 0.03230 -0.04555 0.000001000.00000 135 D61 0.01518 -0.03441 0.000001000.00000 136 D62 0.00771 -0.02329 0.000001000.00000 137 D63 -0.08425 0.03461 0.000001000.00000 138 D64 -0.06648 0.01576 0.000001000.00000 139 D65 0.00088 -0.01991 0.000001000.00000 140 D66 0.01865 -0.03876 0.000001000.00000 141 D67 -0.08855 0.10934 0.000001000.00000 142 D68 -0.07078 0.09049 0.000001000.00000 143 D69 0.05649 -0.03676 0.000001000.00000 144 D70 0.03114 -0.01613 0.000001000.00000 145 D71 0.04904 -0.02793 0.000001000.00000 146 D72 0.05944 -0.11050 0.000001000.00000 147 D73 0.03410 -0.08988 0.000001000.00000 148 D74 0.05200 -0.10168 0.000001000.00000 149 D75 -0.02088 0.01779 0.000001000.00000 150 D76 -0.04622 0.03841 0.000001000.00000 151 D77 -0.02832 0.02661 0.000001000.00000 152 D78 0.00407 -0.00958 0.000001000.00000 153 D79 -0.00088 -0.02670 0.000001000.00000 154 D80 0.03098 -0.02872 0.000001000.00000 155 D81 0.01402 0.01305 0.000001000.00000 156 D82 0.00907 -0.00406 0.000001000.00000 157 D83 0.04093 -0.00608 0.000001000.00000 158 D84 -0.01815 0.01537 0.000001000.00000 159 D85 -0.02310 -0.00174 0.000001000.00000 160 D86 0.00876 -0.00376 0.000001000.00000 RFO step: Lambda0=1.141070219D-04 Lambda=-1.89313221D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03614965 RMS(Int)= 0.00079120 Iteration 2 RMS(Cart)= 0.00096289 RMS(Int)= 0.00019462 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00019462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63821 -0.00004 0.00000 -0.00122 -0.00112 2.63709 R2 2.79121 0.00156 0.00000 0.00443 0.00439 2.79560 R3 2.25324 -0.00106 0.00000 -0.00120 -0.00120 2.25204 R4 2.63156 0.00037 0.00000 0.00064 0.00074 2.63230 R5 2.79967 0.00084 0.00000 0.00160 0.00156 2.80123 R6 2.25262 -0.00124 0.00000 -0.00108 -0.00108 2.25154 R7 2.59577 -0.00067 0.00000 -0.01001 -0.01021 2.58555 R8 2.01190 0.00069 0.00000 0.00140 0.00140 2.01330 R9 4.17828 -0.00302 0.00000 0.01645 0.01643 4.19471 R10 2.01152 0.00064 0.00000 0.00096 0.00096 2.01247 R11 4.23915 -0.00281 0.00000 0.00179 0.00176 4.24090 R12 2.59258 0.00261 0.00000 -0.00020 -0.00007 2.59251 R13 2.62031 0.00444 0.00000 0.02653 0.02654 2.64685 R14 2.02547 0.00035 0.00000 0.00079 0.00079 2.02626 R15 2.03045 -0.00008 0.00000 -0.00032 -0.00032 2.03012 R16 2.87018 0.00087 0.00000 0.00061 0.00072 2.87091 R17 2.62356 -0.01375 0.00000 -0.03958 -0.03970 2.58386 R18 2.03040 -0.00071 0.00000 -0.00097 -0.00097 2.02943 R19 2.86071 0.00321 0.00000 0.00783 0.00778 2.86849 R20 2.02615 -0.00019 0.00000 -0.00006 -0.00006 2.02610 R21 2.04458 -0.00008 0.00000 0.00010 0.00010 2.04468 R22 2.04873 0.00051 0.00000 0.00104 0.00104 2.04977 R23 2.95599 -0.00383 0.00000 -0.01027 -0.01020 2.94578 R24 2.04373 -0.00004 0.00000 0.00006 0.00006 2.04379 R25 2.04877 0.00083 0.00000 0.00144 0.00144 2.05021 A1 1.84499 0.00175 0.00000 0.00720 0.00706 1.85205 A2 2.14536 -0.00253 0.00000 -0.00851 -0.00846 2.13690 A3 2.29284 0.00078 0.00000 0.00131 0.00136 2.29420 A4 1.93716 -0.00279 0.00000 -0.00967 -0.00970 1.92746 A5 1.84496 0.00262 0.00000 0.00917 0.00903 1.85399 A6 2.14856 -0.00300 0.00000 -0.01010 -0.01003 2.13853 A7 2.28967 0.00038 0.00000 0.00093 0.00100 2.29067 A8 1.88755 -0.00129 0.00000 -0.00237 -0.00231 1.88524 A9 2.08610 0.00109 0.00000 0.01377 0.01379 2.09989 A10 1.69236 0.00113 0.00000 -0.01476 -0.01458 1.67778 A11 2.22115 0.00021 0.00000 -0.00595 -0.00608 2.21508 A12 1.87197 -0.00059 0.00000 0.00451 0.00421 1.87618 A13 1.55044 -0.00027 0.00000 -0.00158 -0.00142 1.54902 A14 1.88958 -0.00021 0.00000 -0.00018 -0.00013 1.88945 A15 2.10072 0.00086 0.00000 0.01091 0.01104 2.11176 A16 1.60357 -0.00024 0.00000 0.01478 0.01493 1.61849 A17 2.22069 -0.00083 0.00000 -0.00828 -0.00845 2.21223 A18 1.87970 0.00057 0.00000 -0.00025 -0.00055 1.87915 A19 1.58342 0.00023 0.00000 -0.01555 -0.01556 1.56786 A20 2.07743 -0.00091 0.00000 -0.00252 -0.00268 2.07475 A21 2.09201 0.00037 0.00000 0.00194 0.00202 2.09403 A22 2.08853 0.00049 0.00000 0.00058 0.00065 2.08918 A23 1.71288 -0.00149 0.00000 -0.01181 -0.01166 1.70122 A24 1.74096 -0.00029 0.00000 -0.00895 -0.00892 1.73204 A25 1.62659 0.00129 0.00000 0.00903 0.00883 1.63542 A26 2.07406 0.00085 0.00000 0.00402 0.00391 2.07798 A27 2.10688 -0.00067 0.00000 -0.00148 -0.00172 2.10516 A28 2.02488 0.00002 0.00000 0.00239 0.00267 2.02754 A29 1.71995 0.00066 0.00000 -0.00829 -0.00805 1.71190 A30 1.71829 0.00019 0.00000 0.00220 0.00213 1.72041 A31 1.65443 -0.00079 0.00000 -0.01662 -0.01661 1.63782 A32 2.08768 -0.00179 0.00000 -0.01137 -0.01140 2.07628 A33 2.06914 0.00140 0.00000 0.02347 0.02298 2.09212 A34 2.04350 0.00039 0.00000 -0.00217 -0.00195 2.04154 A35 2.07300 0.00040 0.00000 0.00036 -0.00005 2.07295 A36 2.08035 0.00144 0.00000 0.00794 0.00812 2.08847 A37 2.10584 -0.00183 0.00000 -0.00878 -0.00859 2.09725 A38 1.91977 0.00064 0.00000 0.00768 0.00806 1.92783 A39 1.86844 0.00178 0.00000 0.00016 0.00039 1.86884 A40 1.96228 -0.00150 0.00000 0.00198 0.00098 1.96326 A41 1.86065 -0.00016 0.00000 0.00149 0.00131 1.86196 A42 1.93782 0.00031 0.00000 -0.00345 -0.00316 1.93466 A43 1.91076 -0.00096 0.00000 -0.00790 -0.00763 1.90313 A44 1.95489 0.00159 0.00000 0.00835 0.00719 1.96208 A45 1.93595 0.00036 0.00000 -0.00324 -0.00290 1.93305 A46 1.85157 0.00018 0.00000 0.01160 0.01197 1.86354 A47 1.94355 -0.00159 0.00000 -0.01099 -0.01053 1.93302 A48 1.90659 -0.00095 0.00000 -0.00371 -0.00363 1.90296 A49 1.86661 0.00042 0.00000 -0.00136 -0.00157 1.86504 D1 -0.19245 0.00051 0.00000 0.01983 0.01984 -0.17261 D2 2.94905 0.00073 0.00000 0.02829 0.02824 2.97729 D3 0.12157 0.00013 0.00000 -0.01102 -0.01112 0.11045 D4 2.89181 -0.00053 0.00000 -0.00728 -0.00735 2.88446 D5 -1.78673 -0.00036 0.00000 -0.01607 -0.01595 -1.80268 D6 -3.01992 -0.00011 0.00000 -0.02047 -0.02057 -3.04049 D7 -0.24968 -0.00078 0.00000 -0.01674 -0.01680 -0.26648 D8 1.35496 -0.00060 0.00000 -0.02552 -0.02540 1.32956 D9 0.18547 -0.00059 0.00000 -0.01936 -0.01939 0.16609 D10 -2.95559 -0.00080 0.00000 -0.02337 -0.02337 -2.97896 D11 -0.10294 0.00037 0.00000 0.01058 0.01068 -0.09226 D12 -2.83648 0.00035 0.00000 0.00077 0.00073 -2.83575 D13 1.83028 -0.00015 0.00000 0.00901 0.00893 1.83921 D14 3.03806 0.00061 0.00000 0.01505 0.01515 3.05321 D15 0.30452 0.00058 0.00000 0.00523 0.00520 0.30972 D16 -1.31191 0.00009 0.00000 0.01347 0.01340 -1.29851 D17 -0.01157 -0.00029 0.00000 0.00036 0.00036 -0.01121 D18 -2.74897 -0.00005 0.00000 -0.00917 -0.00920 -2.75817 D19 1.70124 -0.00042 0.00000 0.01670 0.01678 1.71802 D20 2.68125 -0.00005 0.00000 0.01723 0.01726 2.69851 D21 -0.05615 0.00020 0.00000 0.00770 0.00769 -0.04846 D22 -1.88912 -0.00017 0.00000 0.03357 0.03367 -1.85545 D23 -1.82005 -0.00081 0.00000 0.01606 0.01596 -1.80408 D24 1.72574 -0.00056 0.00000 0.00653 0.00640 1.73214 D25 -0.10723 -0.00093 0.00000 0.03240 0.03237 -0.07486 D26 -0.86997 0.00018 0.00000 -0.02060 -0.02058 -0.89054 D27 1.24641 0.00057 0.00000 -0.02221 -0.02206 1.22435 D28 -2.99321 0.00084 0.00000 -0.01910 -0.01876 -3.01197 D29 1.07611 -0.00092 0.00000 -0.02765 -0.02758 1.04853 D30 -3.09070 -0.00053 0.00000 -0.02925 -0.02906 -3.11976 D31 -1.04713 -0.00027 0.00000 -0.02614 -0.02576 -1.07289 D32 -2.95754 -0.00093 0.00000 -0.03360 -0.03369 -2.99123 D33 -0.84116 -0.00054 0.00000 -0.03521 -0.03517 -0.87633 D34 1.20241 -0.00028 0.00000 -0.03210 -0.03187 1.17054 D35 1.03990 -0.00203 0.00000 -0.03549 -0.03550 1.00440 D36 -1.08660 -0.00039 0.00000 -0.02196 -0.02201 -1.10861 D37 3.13156 -0.00065 0.00000 -0.01656 -0.01687 3.11468 D38 -0.87742 -0.00181 0.00000 -0.04045 -0.04055 -0.91797 D39 -3.00391 -0.00017 0.00000 -0.02693 -0.02707 -3.03098 D40 1.21424 -0.00043 0.00000 -0.02153 -0.02193 1.19231 D41 3.14146 -0.00117 0.00000 -0.02477 -0.02478 3.11668 D42 1.01497 0.00048 0.00000 -0.01124 -0.01130 1.00367 D43 -1.05007 0.00021 0.00000 -0.00584 -0.00616 -1.05622 D44 -1.12284 -0.00059 0.00000 -0.01021 -0.01009 -1.13293 D45 -2.97122 0.00040 0.00000 0.00639 0.00641 -2.96481 D46 0.59905 -0.00015 0.00000 -0.00719 -0.00726 0.59179 D47 1.77866 -0.00082 0.00000 -0.01012 -0.01002 1.76865 D48 -0.06972 0.00018 0.00000 0.00648 0.00648 -0.06323 D49 -2.78264 -0.00037 0.00000 -0.00710 -0.00719 -2.78982 D50 -0.04306 0.00011 0.00000 0.01726 0.01731 -0.02575 D51 2.86656 -0.00012 0.00000 0.01373 0.01370 2.88026 D52 -2.94505 0.00035 0.00000 0.01698 0.01704 -2.92801 D53 -0.03543 0.00012 0.00000 0.01345 0.01343 -0.02200 D54 -0.85140 -0.00017 0.00000 -0.05623 -0.05617 -0.90757 D55 -2.86642 -0.00128 0.00000 -0.06201 -0.06210 -2.92852 D56 1.31778 -0.00038 0.00000 -0.05355 -0.05352 1.26427 D57 -2.62167 0.00090 0.00000 -0.04765 -0.04759 -2.66926 D58 1.64650 -0.00021 0.00000 -0.05343 -0.05352 1.59298 D59 -0.45248 0.00070 0.00000 -0.04497 -0.04494 -0.49742 D60 0.93711 0.00017 0.00000 -0.06128 -0.06122 0.87589 D61 -1.07791 -0.00094 0.00000 -0.06706 -0.06715 -1.14506 D62 3.10629 -0.00004 0.00000 -0.05860 -0.05857 3.04773 D63 1.12589 0.00024 0.00000 0.00505 0.00480 1.13069 D64 -1.78023 0.00001 0.00000 0.00632 0.00613 -1.77410 D65 2.95593 0.00033 0.00000 -0.00103 -0.00105 2.95488 D66 0.04981 0.00011 0.00000 0.00024 0.00028 0.05009 D67 -0.62380 0.00043 0.00000 0.02334 0.02342 -0.60038 D68 2.75326 0.00020 0.00000 0.02461 0.02475 2.77801 D69 -1.09082 0.00016 0.00000 -0.05679 -0.05680 -1.14762 D70 1.09263 -0.00045 0.00000 -0.06744 -0.06747 1.02516 D71 3.11354 0.00033 0.00000 -0.06414 -0.06404 3.04950 D72 0.69706 0.00076 0.00000 -0.07112 -0.07141 0.62565 D73 2.88051 0.00014 0.00000 -0.08177 -0.08208 2.79844 D74 -1.38176 0.00092 0.00000 -0.07848 -0.07865 -1.46041 D75 -2.87165 0.00030 0.00000 -0.04989 -0.04994 -2.92159 D76 -0.68821 -0.00032 0.00000 -0.06053 -0.06061 -0.74881 D77 1.33270 0.00046 0.00000 -0.05724 -0.05718 1.27552 D78 -0.16734 0.00073 0.00000 0.08202 0.08194 -0.08540 D79 -2.34659 0.00026 0.00000 0.08837 0.08839 -2.25820 D80 1.87877 0.00130 0.00000 0.09899 0.09879 1.97756 D81 1.99183 0.00069 0.00000 0.09093 0.09083 2.08266 D82 -0.18741 0.00022 0.00000 0.09729 0.09728 -0.09013 D83 -2.24524 0.00126 0.00000 0.10790 0.10768 -2.13756 D84 -2.24169 0.00008 0.00000 0.08582 0.08590 -2.15579 D85 1.86225 -0.00038 0.00000 0.09218 0.09235 1.95460 D86 -0.19558 0.00065 0.00000 0.10279 0.10275 -0.09283 Item Value Threshold Converged? Maximum Force 0.013752 0.000450 NO RMS Force 0.001525 0.000300 NO Maximum Displacement 0.170608 0.001800 NO RMS Displacement 0.036117 0.001200 NO Predicted change in Energy=-1.058236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569252 1.173757 -0.252330 2 8 0 -2.103970 0.064248 0.403761 3 6 0 -1.622377 -1.114059 -0.161907 4 6 0 -0.543410 -0.714113 -1.096369 5 6 0 -0.507726 0.652897 -1.141374 6 1 0 -0.207362 -1.388159 -1.849890 7 1 0 -0.100572 1.254406 -1.920184 8 8 0 -2.058999 -2.185853 0.121299 9 8 0 -1.958612 2.282514 -0.054169 10 6 0 0.755889 -0.741908 1.335198 11 6 0 1.140577 -1.383840 0.185398 12 6 0 1.128661 1.337133 0.233562 13 6 0 0.735183 0.658473 1.353457 14 1 0 0.271636 -1.290665 2.118836 15 1 0 1.002672 -2.446575 0.109990 16 1 0 0.952611 2.395068 0.177890 17 1 0 0.217797 1.171242 2.140168 18 6 0 2.199841 -0.779690 -0.720684 19 1 0 2.056958 -1.109053 -1.741382 20 1 0 3.157546 -1.173387 -0.397633 21 6 0 2.236369 0.776629 -0.639912 22 1 0 2.202209 1.212636 -1.629069 23 1 0 3.174957 1.085713 -0.192055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395489 0.000000 3 C 2.290219 1.392954 0.000000 4 C 2.308420 2.300344 1.482345 0.000000 5 C 1.479368 2.298248 2.307366 1.368216 0.000000 6 H 3.312153 3.284137 2.219615 1.065393 2.181312 7 H 2.223794 3.291017 3.319195 2.179413 1.064956 8 O 3.415616 2.268207 1.191464 2.438390 3.472650 9 O 1.191726 2.269699 3.414875 3.474010 2.437773 10 C 3.405334 3.113881 2.834778 2.757076 3.110565 11 C 3.751810 3.559736 2.797734 2.219746 2.936925 12 C 2.746182 3.478377 3.705799 2.961780 2.244190 13 C 2.855606 3.052181 3.316064 3.085520 2.787299 14 H 3.883899 3.228122 2.969892 3.366638 3.874766 15 H 4.455656 4.005216 2.956418 2.616696 3.667962 16 H 2.834869 3.850509 4.365776 3.678154 2.628346 17 H 2.986235 3.103409 3.729396 3.822194 3.400527 18 C 4.270992 4.527626 3.877292 2.769633 3.091959 19 H 4.536286 4.826136 4.004032 2.708124 3.168924 20 H 5.279471 5.464203 4.786099 3.794238 4.162053 21 C 3.845865 4.520540 4.323553 3.187136 2.792281 22 H 4.015076 4.898405 4.711002 3.396256 2.809787 23 H 4.745409 5.409755 5.277719 4.228878 3.827622 6 7 8 9 10 6 H 0.000000 7 H 2.645655 0.000000 8 O 2.819657 4.454040 0.000000 9 O 4.445822 2.826894 4.472938 0.000000 10 C 3.389731 3.913605 3.388528 4.294879 0.000000 11 C 2.441179 3.596424 3.299185 4.806716 1.371897 12 C 3.681432 2.481225 4.752390 3.241572 2.382220 13 C 3.916443 3.430793 4.173231 3.446077 1.400653 14 H 3.998716 4.788486 3.197401 4.739574 1.072252 15 H 2.534868 4.363027 3.072773 5.582153 2.113747 16 H 4.446373 2.610022 5.482503 2.922625 3.349430 17 H 4.759397 4.073663 4.530974 3.284327 2.144216 18 C 2.727630 3.296702 4.563327 5.207117 2.512584 19 H 2.284035 3.205127 4.644371 5.520345 3.360494 20 H 3.671210 4.339086 5.339168 6.183550 2.992796 21 C 3.481691 2.707150 5.273133 4.495403 2.898074 22 H 3.552313 2.321485 5.724632 4.575738 3.833922 23 H 4.506499 3.707287 6.180262 5.273033 3.394788 11 12 13 14 15 11 C 0.000000 12 C 2.721425 0.000000 13 C 2.387414 1.367322 0.000000 14 H 2.121773 3.345754 2.144719 0.000000 15 H 1.074295 3.787821 3.355456 2.430227 0.000000 16 H 3.783588 1.073928 2.108316 4.220856 4.842378 17 H 3.346803 2.119515 1.072164 2.462588 4.222115 18 C 1.519218 2.557137 2.918150 3.470151 2.213987 19 H 2.151219 3.278103 3.801219 4.256952 2.515564 20 H 2.110066 3.288995 3.505691 3.830776 2.553854 21 C 2.559203 1.517938 2.498207 3.967942 3.531770 22 H 3.340814 2.153462 3.369677 4.903103 4.225286 23 H 3.221780 2.105157 2.919527 4.406434 4.157777 16 17 18 19 20 16 H 0.000000 17 H 2.426569 0.000000 18 C 3.527337 3.989876 0.000000 19 H 4.145124 4.862992 1.081998 0.000000 20 H 4.234010 4.536501 1.084692 1.738130 0.000000 21 C 2.221752 3.458207 1.558841 2.191169 2.170214 22 H 2.494943 4.259901 2.189642 2.328938 2.849949 23 H 2.605781 3.767144 2.170260 2.909868 2.268501 21 22 23 21 C 0.000000 22 H 1.081527 0.000000 23 H 1.084922 1.739930 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443147 -1.158059 -0.227415 2 8 0 1.989694 -0.020694 0.368466 3 6 0 1.465929 1.131997 -0.212305 4 6 0 0.352771 0.687342 -1.084375 5 6 0 0.335621 -0.680767 -1.084217 6 1 0 -0.026367 1.331959 -1.843180 7 1 0 -0.096548 -1.312700 -1.824502 8 8 0 1.898548 2.218238 0.016841 9 8 0 1.857470 -2.254420 -0.011685 10 6 0 -0.837891 0.776428 1.400752 11 6 0 -1.282675 1.375429 0.249463 12 6 0 -1.227862 -1.342135 0.383606 13 6 0 -0.795411 -0.622213 1.462619 14 1 0 -0.327703 1.356844 2.144088 15 1 0 -1.164186 2.436929 0.134183 16 1 0 -1.038613 -2.398836 0.353809 17 1 0 -0.236082 -1.102117 2.241322 18 6 0 -2.371836 0.727886 -0.588653 19 1 0 -2.279227 1.025853 -1.624683 20 1 0 -3.320094 1.118842 -0.235784 21 6 0 -2.381424 -0.825344 -0.456845 22 1 0 -2.384553 -1.292723 -1.432164 23 1 0 -3.294530 -1.132424 0.042150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2376645 0.8943734 0.6729637 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7939989092 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.006577 -0.002384 -0.002900 Ang= -0.87 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610091879 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0019 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 0.000232731 0.000939574 0.000402152 2 8 0.000012250 -0.000027390 -0.001515292 3 6 -0.000341291 -0.001086185 -0.000119990 4 6 -0.000997223 -0.001094722 -0.000944317 5 6 -0.000468584 0.000848519 0.000031744 6 1 0.000274649 -0.000000777 0.000300126 7 1 -0.000804365 0.000446657 0.000094839 8 8 0.000372114 -0.000345849 0.000400385 9 8 0.000246919 0.000327325 0.000215908 10 6 0.001575870 0.002541937 -0.000229963 11 6 0.000490477 0.000434714 0.001802846 12 6 0.001269535 0.001186009 -0.000357878 13 6 0.000320556 -0.004036512 0.001355200 14 1 -0.000680775 0.000275310 -0.000406958 15 1 -0.000579072 0.000112014 -0.000114640 16 1 0.000240311 0.000064368 -0.000748131 17 1 -0.000334814 -0.000499900 -0.000066749 18 6 -0.000624379 -0.000043633 -0.000429983 19 1 0.000326393 -0.000404597 0.000140688 20 1 0.000106906 0.000289009 0.000363704 21 6 -0.000701372 -0.000142791 -0.000408739 22 1 0.000034105 0.000339040 0.000108842 23 1 0.000029057 -0.000122118 0.000126208 ------------------------------------------------------------------- Cartesian Forces: Max 0.004036512 RMS 0.000837778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003007668 RMS 0.000424798 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 16 17 19 20 21 25 26 27 28 29 30 31 32 34 35 37 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 --- -0.04832 0.00017 0.00482 0.00928 0.01511 Eigenvalues --- 0.01832 0.01909 0.02196 0.02297 0.02515 Eigenvalues --- 0.02722 0.03002 0.03483 0.03589 0.04430 Eigenvalues --- 0.04847 0.05007 0.05107 0.05389 0.06545 Eigenvalues --- 0.07067 0.07156 0.07397 0.07816 0.08291 Eigenvalues --- 0.08798 0.09229 0.09403 0.10856 0.11020 Eigenvalues --- 0.11239 0.12750 0.12859 0.14348 0.15460 Eigenvalues --- 0.15937 0.20144 0.20697 0.24475 0.24645 Eigenvalues --- 0.25003 0.25936 0.27947 0.29350 0.30320 Eigenvalues --- 0.32730 0.34232 0.35510 0.35523 0.35780 Eigenvalues --- 0.35803 0.35815 0.35917 0.36023 0.36089 Eigenvalues --- 0.37095 0.37140 0.40951 0.43763 0.58465 Eigenvalues --- 0.61886 1.10352 1.117621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R12 R13 D20 1 0.58194 0.55064 -0.14943 0.14822 0.14086 R7 D46 D18 D72 D67 1 -0.13997 -0.12512 -0.12489 -0.11590 0.11530 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06961 -0.00364 0.00048 -0.04832 2 R2 -0.00120 0.00854 0.00076 0.00017 3 R3 -0.00018 -0.00801 -0.00065 0.00482 4 R4 0.07103 0.00143 -0.00095 0.00928 5 R5 0.00042 0.00608 -0.00044 0.01511 6 R6 -0.00016 -0.00813 0.00034 0.01832 7 R7 0.00086 -0.13997 0.00002 0.01909 8 R8 0.00126 -0.00376 -0.00068 0.02196 9 R9 -0.42071 0.58194 -0.00019 0.02297 10 R10 0.00129 -0.00329 -0.00006 0.02515 11 R11 -0.40600 0.55064 -0.00002 0.02722 12 R12 0.00955 -0.14943 0.00012 0.03002 13 R13 -0.25365 0.14822 0.00002 0.03483 14 R14 -0.00010 0.00004 0.00020 0.03589 15 R15 0.00042 -0.00077 0.00008 0.04430 16 R16 -0.01688 -0.01191 -0.00010 0.04847 17 R17 0.01081 -0.09356 0.00009 0.05007 18 R18 0.00045 0.00094 0.00021 0.05107 19 R19 -0.01999 -0.01683 -0.00001 0.05389 20 R20 -0.00009 0.00136 0.00013 0.06545 21 R21 0.00016 0.00165 -0.00023 0.07067 22 R22 -0.00024 -0.00224 -0.00018 0.07156 23 R23 -0.07182 0.04457 0.00000 0.07397 24 R24 0.00019 0.00094 -0.00012 0.07816 25 R25 -0.00026 -0.00331 0.00012 0.08291 26 A1 -0.07713 0.00311 -0.00014 0.08798 27 A2 0.06558 -0.00182 0.00045 0.09229 28 A3 0.01064 -0.00113 -0.00073 0.09403 29 A4 0.04222 -0.02453 0.00009 0.10856 30 A5 -0.07452 -0.00221 0.00031 0.11020 31 A6 0.06437 -0.00233 0.00002 0.11239 32 A7 0.00977 0.00456 -0.00012 0.12750 33 A8 0.03098 0.02203 0.00053 0.12859 34 A9 -0.13990 0.00414 0.00039 0.14348 35 A10 0.04398 -0.06194 -0.00008 0.15460 36 A11 0.06557 0.02977 0.00026 0.15937 37 A12 0.02471 -0.01150 -0.00031 0.20144 38 A13 0.01509 -0.05758 0.00020 0.20697 39 A14 0.03610 0.01435 0.00044 0.24475 40 A15 -0.14227 0.00154 0.00005 0.24645 41 A16 0.03582 -0.05357 0.00008 0.25003 42 A17 0.06536 0.03169 0.00024 0.25936 43 A18 0.04231 -0.01042 -0.00265 0.27947 44 A19 0.00453 -0.05681 -0.00009 0.29350 45 A20 0.05752 0.01784 0.00090 0.30320 46 A21 -0.00954 0.00724 0.00098 0.32730 47 A22 -0.05044 -0.01924 -0.00353 0.34232 48 A23 0.01961 -0.03687 0.00004 0.35510 49 A24 0.03309 -0.02032 -0.00016 0.35523 50 A25 0.03196 -0.06647 -0.00007 0.35780 51 A26 0.05925 0.00371 0.00006 0.35803 52 A27 -0.12881 0.03438 0.00016 0.35815 53 A28 0.03380 0.01200 -0.00078 0.35917 54 A29 0.01133 -0.04325 -0.00003 0.36023 55 A30 0.04969 -0.02489 0.00061 0.36089 56 A31 0.02382 -0.05120 -0.00055 0.37095 57 A32 0.05884 0.01338 -0.00061 0.37140 58 A33 -0.12950 0.02403 0.00050 0.40951 59 A34 0.03514 0.01096 -0.00016 0.43763 60 A35 0.05856 0.01871 0.00000 0.58465 61 A36 -0.05090 -0.02736 0.00060 0.61886 62 A37 -0.01031 0.01399 0.00001 1.10352 63 A38 0.01919 0.00365 0.00052 1.11762 64 A39 0.01402 -0.02693 0.000001000.00000 65 A40 0.02138 0.01788 0.000001000.00000 66 A41 -0.00082 0.00164 0.000001000.00000 67 A42 -0.04205 0.00238 0.000001000.00000 68 A43 -0.01130 -0.00059 0.000001000.00000 69 A44 0.01840 0.01221 0.000001000.00000 70 A45 0.01755 0.00055 0.000001000.00000 71 A46 0.01758 -0.01820 0.000001000.00000 72 A47 -0.03949 0.00390 0.000001000.00000 73 A48 -0.01189 0.00045 0.000001000.00000 74 A49 -0.00147 -0.00038 0.000001000.00000 75 D1 -0.21665 0.06804 0.000001000.00000 76 D2 -0.11522 0.04988 0.000001000.00000 77 D3 0.12626 -0.03974 0.000001000.00000 78 D4 0.04400 0.08716 0.000001000.00000 79 D5 0.06192 -0.01137 0.000001000.00000 80 D6 0.01235 -0.01929 0.000001000.00000 81 D7 -0.06990 0.10761 0.000001000.00000 82 D8 -0.05199 0.00908 0.000001000.00000 83 D9 0.21769 -0.06650 0.000001000.00000 84 D10 0.11471 -0.05997 0.000001000.00000 85 D11 -0.12814 0.03552 0.000001000.00000 86 D12 -0.05168 -0.09876 0.000001000.00000 87 D13 -0.07708 0.00431 0.000001000.00000 88 D14 -0.01279 0.02821 0.000001000.00000 89 D15 0.06368 -0.10607 0.000001000.00000 90 D16 0.03828 -0.00299 0.000001000.00000 91 D17 0.00030 0.00289 0.000001000.00000 92 D18 0.14519 -0.12489 0.000001000.00000 93 D19 0.07018 -0.05562 0.000001000.00000 94 D20 -0.14389 0.14086 0.000001000.00000 95 D21 0.00099 0.01308 0.000001000.00000 96 D22 -0.07402 0.08234 0.000001000.00000 97 D23 -0.07141 0.06842 0.000001000.00000 98 D24 0.07348 -0.05936 0.000001000.00000 99 D25 -0.00153 0.00991 0.000001000.00000 100 D26 -0.14307 0.01060 0.000001000.00000 101 D27 -0.06761 -0.00058 0.000001000.00000 102 D28 -0.02086 -0.00585 0.000001000.00000 103 D29 -0.08724 0.00806 0.000001000.00000 104 D30 -0.01178 -0.00312 0.000001000.00000 105 D31 0.03497 -0.00839 0.000001000.00000 106 D32 -0.00562 0.01520 0.000001000.00000 107 D33 0.06985 0.00402 0.000001000.00000 108 D34 0.11660 -0.00125 0.000001000.00000 109 D35 0.14069 -0.00316 0.000001000.00000 110 D36 0.06359 0.00058 0.000001000.00000 111 D37 0.01494 0.00383 0.000001000.00000 112 D38 0.08245 0.00244 0.000001000.00000 113 D39 0.00535 0.00619 0.000001000.00000 114 D40 -0.04330 0.00943 0.000001000.00000 115 D41 -0.00063 -0.00603 0.000001000.00000 116 D42 -0.07774 -0.00229 0.000001000.00000 117 D43 -0.12638 0.00096 0.000001000.00000 118 D44 0.06660 -0.03133 0.000001000.00000 119 D45 -0.00122 0.01407 0.000001000.00000 120 D46 0.08763 -0.12512 0.000001000.00000 121 D47 0.04818 -0.00672 0.000001000.00000 122 D48 -0.01963 0.03868 0.000001000.00000 123 D49 0.06922 -0.10050 0.000001000.00000 124 D50 0.00193 0.00519 0.000001000.00000 125 D51 -0.01187 0.03234 0.000001000.00000 126 D52 0.01462 -0.02305 0.000001000.00000 127 D53 0.00081 0.00410 0.000001000.00000 128 D54 -0.02512 0.01517 0.000001000.00000 129 D55 -0.04205 0.02647 0.000001000.00000 130 D56 -0.04989 0.03421 0.000001000.00000 131 D57 -0.04462 0.09323 0.000001000.00000 132 D58 -0.06155 0.10453 0.000001000.00000 133 D59 -0.06939 0.11227 0.000001000.00000 134 D60 0.03452 -0.04003 0.000001000.00000 135 D61 0.01759 -0.02872 0.000001000.00000 136 D62 0.00975 -0.02098 0.000001000.00000 137 D63 -0.08272 0.03456 0.000001000.00000 138 D64 -0.06329 0.01298 0.000001000.00000 139 D65 -0.00017 -0.01723 0.000001000.00000 140 D66 0.01926 -0.03881 0.000001000.00000 141 D67 -0.08695 0.11530 0.000001000.00000 142 D68 -0.06752 0.09373 0.000001000.00000 143 D69 0.05919 -0.03913 0.000001000.00000 144 D70 0.03440 -0.02451 0.000001000.00000 145 D71 0.05177 -0.03503 0.000001000.00000 146 D72 0.06257 -0.11590 0.000001000.00000 147 D73 0.03778 -0.10128 0.000001000.00000 148 D74 0.05515 -0.11180 0.000001000.00000 149 D75 -0.01602 0.01455 0.000001000.00000 150 D76 -0.04081 0.02916 0.000001000.00000 151 D77 -0.02344 0.01865 0.000001000.00000 152 D78 0.00113 -0.00397 0.000001000.00000 153 D79 -0.00554 -0.01673 0.000001000.00000 154 D80 0.02649 -0.01882 0.000001000.00000 155 D81 0.01023 0.01590 0.000001000.00000 156 D82 0.00356 0.00313 0.000001000.00000 157 D83 0.03559 0.00104 0.000001000.00000 158 D84 -0.02213 0.01893 0.000001000.00000 159 D85 -0.02880 0.00617 0.000001000.00000 160 D86 0.00323 0.00408 0.000001000.00000 RFO step: Lambda0=4.671276589D-06 Lambda=-8.53936217D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07052157 RMS(Int)= 0.00245621 Iteration 2 RMS(Cart)= 0.00322727 RMS(Int)= 0.00064204 Iteration 3 RMS(Cart)= 0.00000515 RMS(Int)= 0.00064203 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63709 0.00024 0.00000 -0.00082 -0.00064 2.63646 R2 2.79560 -0.00021 0.00000 0.00012 0.00000 2.79560 R3 2.25204 0.00026 0.00000 0.00014 0.00014 2.25217 R4 2.63230 0.00028 0.00000 0.00293 0.00315 2.63545 R5 2.80123 -0.00017 0.00000 -0.00381 -0.00385 2.79737 R6 2.25154 0.00027 0.00000 0.00092 0.00092 2.25246 R7 2.58555 0.00165 0.00000 0.01166 0.01094 2.59650 R8 2.01330 -0.00013 0.00000 -0.00066 -0.00066 2.01264 R9 4.19471 0.00084 0.00000 0.01073 0.01059 4.20530 R10 2.01247 -0.00012 0.00000 -0.00033 -0.00033 2.01214 R11 4.24090 0.00082 0.00000 -0.02634 -0.02648 4.21443 R12 2.59251 -0.00087 0.00000 -0.00793 -0.00788 2.58463 R13 2.64685 -0.00301 0.00000 -0.02435 -0.02415 2.62270 R14 2.02626 -0.00013 0.00000 -0.00039 -0.00039 2.02587 R15 2.03012 -0.00003 0.00000 -0.00077 -0.00077 2.02935 R16 2.87091 -0.00009 0.00000 -0.00437 -0.00434 2.86657 R17 2.58386 0.00182 0.00000 0.02139 0.02154 2.60540 R18 2.02943 0.00006 0.00000 0.00093 0.00093 2.03036 R19 2.86849 -0.00057 0.00000 -0.00465 -0.00449 2.86400 R20 2.02610 -0.00013 0.00000 -0.00012 -0.00012 2.02598 R21 2.04468 -0.00005 0.00000 -0.00039 -0.00039 2.04429 R22 2.04977 0.00010 0.00000 0.00100 0.00100 2.05077 R23 2.94578 -0.00006 0.00000 0.00695 0.00721 2.95299 R24 2.04379 0.00004 0.00000 0.00034 0.00034 2.04413 R25 2.05021 0.00004 0.00000 0.00037 0.00037 2.05057 A1 1.85205 -0.00064 0.00000 -0.00261 -0.00312 1.84893 A2 2.13690 0.00048 0.00000 0.00202 0.00227 2.13917 A3 2.29420 0.00017 0.00000 0.00060 0.00086 2.29505 A4 1.92746 0.00117 0.00000 0.01128 0.01119 1.93865 A5 1.85399 -0.00069 0.00000 -0.00493 -0.00537 1.84862 A6 2.13853 0.00050 0.00000 0.00122 0.00137 2.13989 A7 2.29067 0.00019 0.00000 0.00365 0.00381 2.29448 A8 1.88524 0.00014 0.00000 0.00324 0.00344 1.88868 A9 2.09989 -0.00027 0.00000 -0.00019 -0.00011 2.09978 A10 1.67778 -0.00007 0.00000 -0.03295 -0.03194 1.64584 A11 2.21508 0.00022 0.00000 0.00036 0.00012 2.21520 A12 1.87618 -0.00030 0.00000 0.00760 0.00570 1.88188 A13 1.54902 0.00010 0.00000 0.01321 0.01390 1.56293 A14 1.88945 0.00011 0.00000 -0.00005 0.00001 1.88946 A15 2.11176 -0.00043 0.00000 -0.01348 -0.01340 2.09835 A16 1.61849 0.00023 0.00000 0.04065 0.04166 1.66015 A17 2.21223 0.00037 0.00000 0.00540 0.00512 2.21736 A18 1.87915 -0.00044 0.00000 -0.00515 -0.00712 1.87202 A19 1.56786 0.00004 0.00000 -0.01223 -0.01131 1.55654 A20 2.07475 0.00053 0.00000 -0.00020 -0.00106 2.07370 A21 2.09403 -0.00017 0.00000 0.00025 0.00056 2.09459 A22 2.08918 -0.00041 0.00000 -0.00489 -0.00458 2.08460 A23 1.70122 0.00032 0.00000 0.01423 0.01448 1.71570 A24 1.73204 -0.00039 0.00000 -0.01665 -0.01619 1.71586 A25 1.63542 0.00003 0.00000 0.01221 0.01147 1.64689 A26 2.07798 0.00001 0.00000 -0.00032 -0.00016 2.07782 A27 2.10516 -0.00005 0.00000 -0.01251 -0.01353 2.09163 A28 2.02754 0.00004 0.00000 0.00862 0.00949 2.03704 A29 1.71190 -0.00004 0.00000 -0.00229 -0.00218 1.70972 A30 1.72041 -0.00032 0.00000 0.00262 0.00310 1.72351 A31 1.63782 0.00029 0.00000 -0.00797 -0.00882 1.62900 A32 2.07628 0.00061 0.00000 0.00552 0.00559 2.08187 A33 2.09212 -0.00043 0.00000 0.00880 0.00805 2.10017 A34 2.04154 -0.00016 0.00000 -0.01133 -0.01058 2.03097 A35 2.07295 0.00020 0.00000 0.00603 0.00532 2.07827 A36 2.08847 -0.00052 0.00000 -0.00598 -0.00565 2.08282 A37 2.09725 0.00029 0.00000 -0.00231 -0.00200 2.09525 A38 1.92783 -0.00004 0.00000 0.00036 0.00143 1.92926 A39 1.86884 -0.00001 0.00000 -0.00656 -0.00569 1.86315 A40 1.96326 0.00000 0.00000 0.00330 0.00008 1.96334 A41 1.86196 -0.00001 0.00000 0.00127 0.00078 1.86274 A42 1.93466 0.00026 0.00000 0.00402 0.00480 1.93945 A43 1.90313 -0.00022 0.00000 -0.00294 -0.00186 1.90127 A44 1.96208 -0.00021 0.00000 -0.00052 -0.00352 1.95856 A45 1.93305 -0.00007 0.00000 -0.01041 -0.00944 1.92360 A46 1.86354 0.00004 0.00000 0.00770 0.00860 1.87214 A47 1.93302 0.00045 0.00000 0.00520 0.00588 1.93890 A48 1.90296 -0.00020 0.00000 0.00192 0.00296 1.90592 A49 1.86504 -0.00004 0.00000 -0.00379 -0.00424 1.86080 D1 -0.17261 0.00043 0.00000 0.03890 0.03940 -0.13322 D2 2.97729 0.00035 0.00000 0.03787 0.03858 3.01587 D3 0.11045 -0.00039 0.00000 -0.03493 -0.03505 0.07541 D4 2.88446 -0.00018 0.00000 -0.05369 -0.05347 2.83099 D5 -1.80268 -0.00002 0.00000 -0.04435 -0.04307 -1.84574 D6 -3.04049 -0.00029 0.00000 -0.03376 -0.03413 -3.07462 D7 -0.26648 -0.00008 0.00000 -0.05252 -0.05255 -0.31903 D8 1.32956 0.00007 0.00000 -0.04318 -0.04215 1.28741 D9 0.16609 -0.00039 0.00000 -0.02895 -0.02942 0.13666 D10 -2.97896 -0.00049 0.00000 -0.04463 -0.04524 -3.02420 D11 -0.09226 0.00026 0.00000 0.00702 0.00720 -0.08507 D12 -2.83575 -0.00001 0.00000 -0.00085 -0.00079 -2.83654 D13 1.83921 -0.00005 0.00000 0.00319 0.00183 1.84104 D14 3.05321 0.00037 0.00000 0.02461 0.02498 3.07819 D15 0.30972 0.00010 0.00000 0.01674 0.01700 0.32672 D16 -1.29851 0.00006 0.00000 0.02078 0.01962 -1.27889 D17 -0.01121 0.00007 0.00000 0.01708 0.01710 0.00589 D18 -2.75817 0.00007 0.00000 0.04241 0.04225 -2.71592 D19 1.71802 0.00021 0.00000 0.06051 0.06094 1.77896 D20 2.69851 0.00022 0.00000 0.02553 0.02578 2.72429 D21 -0.04846 0.00021 0.00000 0.05086 0.05093 0.00248 D22 -1.85545 0.00035 0.00000 0.06896 0.06962 -1.78583 D23 -1.80408 0.00022 0.00000 0.04975 0.04934 -1.75474 D24 1.73214 0.00021 0.00000 0.07509 0.07450 1.80663 D25 -0.07486 0.00035 0.00000 0.09318 0.09318 0.01833 D26 -0.89054 -0.00033 0.00000 -0.07405 -0.07411 -0.96466 D27 1.22435 -0.00033 0.00000 -0.07474 -0.07459 1.14977 D28 -3.01197 -0.00034 0.00000 -0.06587 -0.06504 -3.07700 D29 1.04853 -0.00028 0.00000 -0.08127 -0.08118 0.96735 D30 -3.11976 -0.00028 0.00000 -0.08196 -0.08165 3.08178 D31 -1.07289 -0.00028 0.00000 -0.07309 -0.07210 -1.14499 D32 -2.99123 -0.00007 0.00000 -0.07409 -0.07420 -3.06542 D33 -0.87633 -0.00006 0.00000 -0.07478 -0.07467 -0.95100 D34 1.17054 -0.00007 0.00000 -0.06592 -0.06512 1.10542 D35 1.00440 0.00051 0.00000 -0.05870 -0.05866 0.94573 D36 -1.10861 -0.00003 0.00000 -0.06454 -0.06472 -1.17333 D37 3.11468 0.00012 0.00000 -0.05172 -0.05257 3.06212 D38 -0.91797 0.00038 0.00000 -0.07229 -0.07238 -0.99035 D39 -3.03098 -0.00016 0.00000 -0.07812 -0.07844 -3.10942 D40 1.19231 -0.00001 0.00000 -0.06530 -0.06628 1.12603 D41 3.11668 0.00008 0.00000 -0.07184 -0.07168 3.04500 D42 1.00367 -0.00046 0.00000 -0.07767 -0.07773 0.92594 D43 -1.05622 -0.00031 0.00000 -0.06485 -0.06558 -1.12180 D44 -1.13293 -0.00022 0.00000 -0.00189 -0.00123 -1.13416 D45 -2.96481 0.00004 0.00000 0.00915 0.00907 -2.95573 D46 0.59179 0.00001 0.00000 0.01857 0.01800 0.60979 D47 1.76865 -0.00047 0.00000 -0.02519 -0.02455 1.74410 D48 -0.06323 -0.00021 0.00000 -0.01415 -0.01425 -0.07748 D49 -2.78982 -0.00025 0.00000 -0.00473 -0.00532 -2.79514 D50 -0.02575 0.00005 0.00000 0.03677 0.03684 0.01108 D51 2.88026 -0.00004 0.00000 0.02574 0.02580 2.90605 D52 -2.92801 0.00027 0.00000 0.05928 0.05930 -2.86870 D53 -0.02200 0.00018 0.00000 0.04826 0.04826 0.02627 D54 -0.90757 0.00004 0.00000 -0.09997 -0.10013 -1.00770 D55 -2.92852 0.00007 0.00000 -0.09797 -0.09861 -3.02713 D56 1.26427 0.00035 0.00000 -0.09201 -0.09269 1.17158 D57 -2.66926 -0.00035 0.00000 -0.12196 -0.12152 -2.79078 D58 1.59298 -0.00032 0.00000 -0.11996 -0.12000 1.47298 D59 -0.49742 -0.00004 0.00000 -0.11400 -0.11408 -0.61150 D60 0.87589 -0.00038 0.00000 -0.11095 -0.11077 0.76513 D61 -1.14506 -0.00035 0.00000 -0.10895 -0.10924 -1.25430 D62 3.04773 -0.00007 0.00000 -0.10299 -0.10332 2.94441 D63 1.13069 0.00020 0.00000 -0.00509 -0.00568 1.12501 D64 -1.77410 0.00041 0.00000 0.00650 0.00593 -1.76817 D65 2.95488 -0.00003 0.00000 -0.00179 -0.00172 2.95315 D66 0.05009 0.00018 0.00000 0.00980 0.00989 0.05997 D67 -0.60038 -0.00002 0.00000 0.00359 0.00416 -0.59622 D68 2.77801 0.00019 0.00000 0.01518 0.01578 2.79379 D69 -1.14762 -0.00040 0.00000 -0.09817 -0.09744 -1.24506 D70 1.02516 -0.00001 0.00000 -0.09965 -0.09947 0.92570 D71 3.04950 -0.00007 0.00000 -0.10519 -0.10458 2.94492 D72 0.62565 -0.00036 0.00000 -0.10399 -0.10386 0.52179 D73 2.79844 0.00003 0.00000 -0.10547 -0.10589 2.69255 D74 -1.46041 -0.00002 0.00000 -0.11101 -0.11100 -1.57141 D75 -2.92159 -0.00016 0.00000 -0.09494 -0.09456 -3.01615 D76 -0.74881 0.00023 0.00000 -0.09642 -0.09658 -0.84540 D77 1.27552 0.00017 0.00000 -0.10196 -0.10170 1.17383 D78 -0.08540 0.00002 0.00000 0.14155 0.14145 0.05604 D79 -2.25820 -0.00008 0.00000 0.15164 0.15199 -2.10620 D80 1.97756 -0.00018 0.00000 0.15206 0.15192 2.12947 D81 2.08266 0.00017 0.00000 0.14752 0.14706 2.22973 D82 -0.09013 0.00007 0.00000 0.15761 0.15761 0.06748 D83 -2.13756 -0.00003 0.00000 0.15803 0.15753 -1.98003 D84 -2.15579 0.00019 0.00000 0.14963 0.14969 -2.00610 D85 1.95460 0.00008 0.00000 0.15972 0.16024 2.11484 D86 -0.09283 -0.00002 0.00000 0.16014 0.16016 0.06733 Item Value Threshold Converged? Maximum Force 0.003008 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.296786 0.001800 NO RMS Displacement 0.070499 0.001200 NO Predicted change in Energy=-6.434991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590348 1.157954 -0.194430 2 8 0 -2.127375 0.002563 0.374010 3 6 0 -1.606721 -1.141901 -0.229388 4 6 0 -0.526510 -0.672442 -1.126081 5 6 0 -0.520489 0.701439 -1.108498 6 1 0 -0.158498 -1.303991 -1.900699 7 1 0 -0.149454 1.351038 -1.866197 8 8 0 -2.009056 -2.236816 0.015624 9 8 0 -1.983432 2.249493 0.078362 10 6 0 0.739259 -0.720030 1.343216 11 6 0 1.112515 -1.377855 0.203643 12 6 0 1.157499 1.338883 0.215026 13 6 0 0.767619 0.667509 1.354376 14 1 0 0.208809 -1.242424 2.114586 15 1 0 0.930644 -2.433492 0.127593 16 1 0 1.016148 2.402405 0.157426 17 1 0 0.278688 1.196515 2.148418 18 6 0 2.218645 -0.812037 -0.666633 19 1 0 2.161266 -1.220526 -1.666690 20 1 0 3.156778 -1.155093 -0.242464 21 6 0 2.216474 0.750351 -0.695542 22 1 0 2.090198 1.120832 -1.703949 23 1 0 3.177965 1.115039 -0.349107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395153 0.000000 3 C 2.300180 1.394621 0.000000 4 C 2.313023 2.295360 1.480306 0.000000 5 C 1.479366 2.295287 2.313145 1.374007 0.000000 6 H 3.320049 3.279918 2.217409 1.065044 2.186406 7 H 2.215460 3.278580 3.319265 2.187331 1.064779 8 O 3.426938 2.270960 1.191949 2.438996 3.480349 9 O 1.191800 2.270863 3.426102 3.480087 2.438300 10 C 3.364261 3.111124 2.855640 2.775223 3.101361 11 C 3.727501 3.525828 2.763590 2.225348 2.951589 12 C 2.784072 3.549848 3.740682 2.946164 2.230178 13 C 2.863451 3.127981 3.379315 3.102082 2.779591 14 H 3.785544 3.168178 2.966558 3.371572 3.833895 15 H 4.399726 3.917469 2.869470 2.606970 3.668991 16 H 2.909688 3.960794 4.426191 3.671766 2.618607 17 H 2.997286 3.219190 3.831047 3.855346 3.389880 18 C 4.314195 4.542511 3.864378 2.786836 3.160492 19 H 4.679672 4.904370 4.033577 2.795853 3.346243 20 H 5.280881 5.444491 4.763535 3.818421 4.209397 21 C 3.861237 4.535653 4.291239 3.119882 2.768373 22 H 3.978246 4.832842 4.578373 3.224426 2.710376 23 H 4.771014 5.468741 5.291628 4.185918 3.798197 6 7 8 9 10 6 H 0.000000 7 H 2.655269 0.000000 8 O 2.822591 4.457810 0.000000 9 O 4.458062 2.819930 4.486821 0.000000 10 C 3.416133 3.921667 3.408280 4.222673 0.000000 11 C 2.459509 3.650159 3.243049 4.770559 1.367728 12 C 3.632207 2.457594 4.780424 3.273123 2.384714 13 C 3.916634 3.417650 4.235244 3.420405 1.387874 14 H 4.032520 4.764560 3.211445 4.598436 1.072046 15 H 2.564365 4.411856 2.948398 5.515850 2.109578 16 H 4.399209 2.561065 5.540247 3.004516 3.351472 17 H 4.779018 4.040337 4.644389 3.242080 2.129231 18 C 2.723187 3.424287 4.513195 5.252184 2.497307 19 H 2.333031 3.462972 4.610272 5.680208 3.366323 20 H 3.709848 4.455152 5.284181 6.173807 2.923706 21 C 3.363512 2.707189 5.223411 4.526098 2.915599 22 H 3.312870 2.257290 5.570872 4.587479 3.807758 23 H 4.403536 3.664556 6.186529 5.301861 3.489803 11 12 13 14 15 11 C 0.000000 12 C 2.717134 0.000000 13 C 2.372057 1.378719 0.000000 14 H 2.118190 3.342377 2.130266 0.000000 15 H 1.073885 3.780201 3.338830 2.426485 0.000000 16 H 3.781770 1.074419 2.122338 4.215098 4.836744 17 H 3.332386 2.128516 1.072102 2.440175 4.205441 18 C 1.516923 2.555350 2.894652 3.458302 2.217850 19 H 2.150065 3.331513 3.825411 4.255657 2.491018 20 H 2.104197 3.228983 3.402919 3.775424 2.593630 21 C 2.560570 1.515564 2.511615 3.987316 3.530972 22 H 3.292143 2.144747 3.362747 4.868861 4.163211 23 H 3.284225 2.109653 2.985281 4.521427 4.227264 16 17 18 19 20 16 H 0.000000 17 H 2.441734 0.000000 18 C 3.529548 3.965126 0.000000 19 H 4.214774 4.892978 1.081790 0.000000 20 H 4.171091 4.419251 1.085219 1.738892 0.000000 21 C 2.213056 3.470185 1.562657 2.197847 2.172595 22 H 2.502145 4.257702 2.197386 2.342732 2.907468 23 H 2.566581 3.827542 2.175945 2.867850 2.272734 21 22 23 21 C 0.000000 22 H 1.081705 0.000000 23 H 1.085117 1.737489 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464559 -1.145703 -0.216093 2 8 0 2.011401 0.011007 0.340177 3 6 0 1.451639 1.154402 -0.229280 4 6 0 0.339829 0.679790 -1.083638 5 6 0 0.351162 -0.694163 -1.079218 6 1 0 -0.068566 1.313818 -1.835663 7 1 0 -0.044054 -1.341322 -1.826709 8 8 0 1.850825 2.251947 0.009024 9 8 0 1.882102 -2.234720 0.029030 10 6 0 -0.819695 0.688776 1.437728 11 6 0 -1.249249 1.352380 0.321577 12 6 0 -1.260884 -1.364697 0.308365 13 6 0 -0.830789 -0.699053 1.436551 14 1 0 -0.263100 1.210610 2.190839 15 1 0 -1.083560 2.410862 0.248143 16 1 0 -1.109289 -2.425794 0.234418 17 1 0 -0.302003 -1.229221 2.203826 18 6 0 -2.384659 0.780853 -0.506224 19 1 0 -2.375027 1.199241 -1.503785 20 1 0 -3.307875 1.108240 -0.039115 21 6 0 -2.364853 -0.781052 -0.550440 22 1 0 -2.277339 -1.140604 -1.566879 23 1 0 -3.306178 -1.160898 -0.166899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2347702 0.8942299 0.6717134 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3904557472 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.011689 0.000585 -0.002085 Ang= -1.36 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610109136 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0019 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 -0.000726164 -0.002211153 -0.000062391 2 8 -0.001041197 0.000014593 0.001637533 3 6 0.000828231 0.002081770 0.000952191 4 6 0.001129211 0.000684710 0.000045414 5 6 0.002096705 -0.000891743 0.001246190 6 1 0.000132796 0.000245966 -0.000448363 7 1 0.000165465 -0.000254695 -0.000432977 8 8 -0.000396973 0.000543503 -0.000533065 9 8 0.000083795 -0.000447608 -0.000029479 10 6 -0.002837007 -0.002240553 0.002248109 11 6 0.000433674 -0.002705256 -0.004265848 12 6 -0.003553863 -0.002679942 0.003994734 13 6 0.001759734 0.008740847 -0.003231207 14 1 0.000720617 -0.000275319 0.000627107 15 1 0.000018334 -0.000095528 -0.000460703 16 1 -0.000446158 -0.000360099 0.000524780 17 1 -0.000128322 0.000831968 -0.000452986 18 6 0.000746687 0.000676362 -0.000524144 19 1 0.000062376 0.000508750 -0.000123219 20 1 0.000017554 0.000399093 0.000042056 21 6 0.000117443 -0.001343991 -0.001047160 22 1 0.000818148 -0.000319342 -0.000219266 23 1 -0.000001088 -0.000902334 0.000512695 ------------------------------------------------------------------- Cartesian Forces: Max 0.008740847 RMS 0.001719090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005758404 RMS 0.000893680 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 14 15 16 17 19 20 26 27 28 29 30 31 32 33 34 38 39 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 --- -0.04858 0.00095 0.00444 0.01102 0.01569 Eigenvalues --- 0.01855 0.01892 0.02221 0.02284 0.02384 Eigenvalues --- 0.02678 0.02999 0.03432 0.03499 0.04379 Eigenvalues --- 0.04846 0.04978 0.05079 0.05414 0.06577 Eigenvalues --- 0.07045 0.07150 0.07372 0.07812 0.08277 Eigenvalues --- 0.08789 0.09218 0.09436 0.10825 0.11065 Eigenvalues --- 0.11203 0.12799 0.12875 0.14328 0.15404 Eigenvalues --- 0.15901 0.20289 0.20640 0.24517 0.24644 Eigenvalues --- 0.25000 0.25945 0.28393 0.29380 0.30404 Eigenvalues --- 0.32787 0.34628 0.35510 0.35526 0.35780 Eigenvalues --- 0.35803 0.35815 0.35936 0.36024 0.36107 Eigenvalues --- 0.37105 0.37171 0.41188 0.43797 0.58559 Eigenvalues --- 0.61845 1.10352 1.117681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R13 R7 R12 1 0.57594 0.55145 0.16095 -0.14683 -0.13849 D20 D18 D46 D67 D15 1 0.13743 -0.13355 -0.12531 0.11980 -0.11547 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06988 -0.00140 -0.00082 -0.04858 2 R2 -0.00013 0.00886 -0.00021 0.00095 3 R3 -0.00018 -0.00818 0.00013 0.00444 4 R4 0.06980 0.00263 0.00028 0.01102 5 R5 -0.00025 0.00735 -0.00043 0.01569 6 R6 -0.00019 -0.00831 -0.00041 0.01855 7 R7 0.00084 -0.14683 0.00000 0.01892 8 R8 0.00126 -0.00298 0.00024 0.02221 9 R9 -0.42171 0.57594 -0.00023 0.02284 10 R10 0.00128 -0.00297 0.00066 0.02384 11 R11 -0.40275 0.55145 0.00033 0.02678 12 R12 0.00986 -0.13849 0.00012 0.02999 13 R13 -0.25214 0.16095 -0.00072 0.03432 14 R14 -0.00008 0.00053 -0.00005 0.03499 15 R15 0.00044 -0.00046 -0.00024 0.04379 16 R16 -0.01988 -0.00742 0.00026 0.04846 17 R17 0.00998 -0.11070 -0.00028 0.04978 18 R18 0.00040 0.00026 -0.00048 0.05079 19 R19 -0.01711 -0.01096 0.00009 0.05414 20 R20 -0.00008 0.00160 -0.00055 0.06577 21 R21 0.00017 0.00150 0.00026 0.07045 22 R22 -0.00027 -0.00197 -0.00014 0.07150 23 R23 -0.07239 0.03399 0.00006 0.07372 24 R24 0.00018 0.00090 -0.00037 0.07812 25 R25 -0.00027 -0.00302 -0.00020 0.08277 26 A1 -0.07377 0.00351 -0.00042 0.08789 27 A2 0.06389 -0.00280 -0.00049 0.09218 28 A3 0.00905 -0.00060 0.00141 0.09436 29 A4 0.04536 -0.03211 -0.00039 0.10825 30 A5 -0.07403 0.00084 -0.00062 0.11065 31 A6 0.06348 -0.00384 -0.00037 0.11203 32 A7 0.00843 0.00321 0.00114 0.12799 33 A8 0.03423 0.01991 -0.00137 0.12875 34 A9 -0.14034 0.00513 -0.00090 0.14328 35 A10 0.04190 -0.06135 0.00000 0.15404 36 A11 0.06368 0.02968 -0.00058 0.15901 37 A12 0.02464 -0.01082 0.00085 0.20289 38 A13 0.01484 -0.05848 -0.00117 0.20640 39 A14 0.03433 0.01582 -0.00065 0.24517 40 A15 -0.14291 0.00664 -0.00031 0.24644 41 A16 0.03652 -0.05990 -0.00020 0.25000 42 A17 0.06618 0.02917 0.00050 0.25945 43 A18 0.04185 -0.00880 0.00555 0.28393 44 A19 0.00524 -0.05557 0.00032 0.29380 45 A20 0.05725 0.01564 -0.00267 0.30404 46 A21 -0.00963 0.00898 0.00096 0.32787 47 A22 -0.05020 -0.01787 0.00662 0.34628 48 A23 0.01995 -0.04462 0.00017 0.35510 49 A24 0.03357 -0.01857 0.00055 0.35526 50 A25 0.03118 -0.06132 0.00016 0.35780 51 A26 0.05868 0.00747 -0.00030 0.35803 52 A27 -0.12874 0.03575 -0.00040 0.35815 53 A28 0.03405 0.00846 0.00166 0.35936 54 A29 0.01027 -0.04139 0.00023 0.36024 55 A30 0.04913 -0.02281 -0.00184 0.36107 56 A31 0.02596 -0.05656 0.00085 0.37105 57 A32 0.05964 0.00825 0.00212 0.37171 58 A33 -0.12986 0.02743 -0.00402 0.41188 59 A34 0.03504 0.01238 0.00122 0.43797 60 A35 0.05802 0.01688 -0.00012 0.58559 61 A36 -0.05051 -0.02343 -0.00090 0.61845 62 A37 -0.01006 0.01121 -0.00003 1.10352 63 A38 0.01852 0.00723 -0.00092 1.11768 64 A39 0.01669 -0.02626 0.000001000.00000 65 A40 0.01860 0.02011 0.000001000.00000 66 A41 -0.00123 0.00157 0.000001000.00000 67 A42 -0.04042 0.00125 0.000001000.00000 68 A43 -0.01132 -0.00628 0.000001000.00000 69 A44 0.02135 0.01290 0.000001000.00000 70 A45 0.01848 0.00790 0.000001000.00000 71 A46 0.01474 -0.01854 0.000001000.00000 72 A47 -0.04129 0.00288 0.000001000.00000 73 A48 -0.01209 -0.00636 0.000001000.00000 74 A49 -0.00067 -0.00046 0.000001000.00000 75 D1 -0.21979 0.05297 0.000001000.00000 76 D2 -0.11705 0.03954 0.000001000.00000 77 D3 0.12898 -0.02839 0.000001000.00000 78 D4 0.05085 0.09964 0.000001000.00000 79 D5 0.06256 0.00065 0.000001000.00000 80 D6 0.01365 -0.01329 0.000001000.00000 81 D7 -0.06448 0.11474 0.000001000.00000 82 D8 -0.05276 0.01575 0.000001000.00000 83 D9 0.21913 -0.05394 0.000001000.00000 84 D10 0.11711 -0.04375 0.000001000.00000 85 D11 -0.12748 0.03021 0.000001000.00000 86 D12 -0.04981 -0.10413 0.000001000.00000 87 D13 -0.07827 -0.00061 0.000001000.00000 88 D14 -0.01351 0.01888 0.000001000.00000 89 D15 0.06416 -0.11547 0.000001000.00000 90 D16 0.03571 -0.01194 0.000001000.00000 91 D17 -0.00060 -0.00104 0.000001000.00000 92 D18 0.14467 -0.13355 0.000001000.00000 93 D19 0.07031 -0.06563 0.000001000.00000 94 D20 -0.14418 0.13743 0.000001000.00000 95 D21 0.00109 0.00492 0.000001000.00000 96 D22 -0.07327 0.07284 0.000001000.00000 97 D23 -0.07080 0.06437 0.000001000.00000 98 D24 0.07446 -0.06814 0.000001000.00000 99 D25 0.00011 -0.00022 0.000001000.00000 100 D26 -0.13954 0.01328 0.000001000.00000 101 D27 -0.06448 0.00471 0.000001000.00000 102 D28 -0.01773 -0.00225 0.000001000.00000 103 D29 -0.08236 0.00956 0.000001000.00000 104 D30 -0.00729 0.00099 0.000001000.00000 105 D31 0.03945 -0.00597 0.000001000.00000 106 D32 -0.00141 0.01510 0.000001000.00000 107 D33 0.07365 0.00653 0.000001000.00000 108 D34 0.12040 -0.00043 0.000001000.00000 109 D35 0.14537 -0.00967 0.000001000.00000 110 D36 0.06770 -0.00140 0.000001000.00000 111 D37 0.01948 0.00076 0.000001000.00000 112 D38 0.08629 -0.00271 0.000001000.00000 113 D39 0.00862 0.00556 0.000001000.00000 114 D40 -0.03960 0.00772 0.000001000.00000 115 D41 0.00360 -0.01044 0.000001000.00000 116 D42 -0.07406 -0.00217 0.000001000.00000 117 D43 -0.12229 -0.00001 0.000001000.00000 118 D44 0.06871 -0.03475 0.000001000.00000 119 D45 -0.00030 0.01224 0.000001000.00000 120 D46 0.08562 -0.12531 0.000001000.00000 121 D47 0.05022 -0.00875 0.000001000.00000 122 D48 -0.01879 0.03824 0.000001000.00000 123 D49 0.06713 -0.09932 0.000001000.00000 124 D50 -0.00035 0.00511 0.000001000.00000 125 D51 -0.01327 0.02774 0.000001000.00000 126 D52 0.01192 -0.02483 0.000001000.00000 127 D53 -0.00099 -0.00219 0.000001000.00000 128 D54 -0.02116 0.00987 0.000001000.00000 129 D55 -0.03859 0.01901 0.000001000.00000 130 D56 -0.04623 0.03202 0.000001000.00000 131 D57 -0.03736 0.09188 0.000001000.00000 132 D58 -0.05479 0.10102 0.000001000.00000 133 D59 -0.06243 0.11403 0.000001000.00000 134 D60 0.03956 -0.04212 0.000001000.00000 135 D61 0.02213 -0.03297 0.000001000.00000 136 D62 0.01449 -0.01996 0.000001000.00000 137 D63 -0.08104 0.03393 0.000001000.00000 138 D64 -0.06230 0.01611 0.000001000.00000 139 D65 0.00085 -0.01617 0.000001000.00000 140 D66 0.01958 -0.03399 0.000001000.00000 141 D67 -0.08811 0.11980 0.000001000.00000 142 D68 -0.06937 0.10197 0.000001000.00000 143 D69 0.06288 -0.03690 0.000001000.00000 144 D70 0.03844 -0.01789 0.000001000.00000 145 D71 0.05552 -0.02466 0.000001000.00000 146 D72 0.06789 -0.11498 0.000001000.00000 147 D73 0.04345 -0.09597 0.000001000.00000 148 D74 0.06053 -0.10274 0.000001000.00000 149 D75 -0.01156 0.01611 0.000001000.00000 150 D76 -0.03600 0.03511 0.000001000.00000 151 D77 -0.01892 0.02835 0.000001000.00000 152 D78 -0.00146 -0.00056 0.000001000.00000 153 D79 -0.01041 -0.02259 0.000001000.00000 154 D80 0.02225 -0.01983 0.000001000.00000 155 D81 0.00593 0.02510 0.000001000.00000 156 D82 -0.00302 0.00306 0.000001000.00000 157 D83 0.02964 0.00582 0.000001000.00000 158 D84 -0.02616 0.02390 0.000001000.00000 159 D85 -0.03511 0.00187 0.000001000.00000 160 D86 -0.00246 0.00463 0.000001000.00000 RFO step: Lambda0=1.376344269D-05 Lambda=-5.35605126D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01316943 RMS(Int)= 0.00013670 Iteration 2 RMS(Cart)= 0.00015321 RMS(Int)= 0.00002538 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63646 -0.00055 0.00000 -0.00148 -0.00148 2.63498 R2 2.79560 0.00075 0.00000 0.00291 0.00289 2.79849 R3 2.25217 -0.00044 0.00000 -0.00022 -0.00022 2.25195 R4 2.63545 -0.00041 0.00000 -0.00074 -0.00073 2.63472 R5 2.79737 0.00048 0.00000 0.00146 0.00146 2.79883 R6 2.25246 -0.00047 0.00000 -0.00034 -0.00034 2.25212 R7 2.59650 -0.00215 0.00000 -0.00701 -0.00702 2.58948 R8 2.01264 0.00023 0.00000 0.00027 0.00027 2.01291 R9 4.20530 -0.00155 0.00000 0.00960 0.00962 4.21492 R10 2.01214 0.00021 0.00000 0.00052 0.00052 2.01266 R11 4.21443 -0.00140 0.00000 0.00327 0.00325 4.21768 R12 2.58463 0.00398 0.00000 0.00971 0.00969 2.59432 R13 2.62270 0.00479 0.00000 0.01829 0.01827 2.64098 R14 2.02587 0.00023 0.00000 0.00031 0.00031 2.02619 R15 2.02935 0.00012 0.00000 0.00038 0.00038 2.02973 R16 2.86657 0.00042 0.00000 0.00138 0.00138 2.86795 R17 2.60540 -0.00576 0.00000 -0.01588 -0.01589 2.58951 R18 2.03036 -0.00033 0.00000 -0.00069 -0.00069 2.02967 R19 2.86400 0.00232 0.00000 0.00597 0.00597 2.86997 R20 2.02598 0.00013 0.00000 0.00023 0.00023 2.02621 R21 2.04429 -0.00008 0.00000 -0.00029 -0.00029 2.04399 R22 2.05077 -0.00009 0.00000 -0.00031 -0.00031 2.05045 R23 2.95299 -0.00122 0.00000 -0.00594 -0.00593 2.94707 R24 2.04413 0.00000 0.00000 -0.00009 -0.00009 2.04403 R25 2.05057 -0.00014 0.00000 -0.00035 -0.00035 2.05023 A1 1.84893 0.00115 0.00000 0.00377 0.00374 1.85267 A2 2.13917 -0.00069 0.00000 -0.00067 -0.00066 2.13851 A3 2.29505 -0.00046 0.00000 -0.00311 -0.00309 2.29196 A4 1.93865 -0.00191 0.00000 -0.00678 -0.00678 1.93187 A5 1.84862 0.00142 0.00000 0.00410 0.00409 1.85270 A6 2.13989 -0.00086 0.00000 -0.00126 -0.00127 2.13862 A7 2.29448 -0.00055 0.00000 -0.00267 -0.00268 2.29179 A8 1.88868 -0.00050 0.00000 -0.00093 -0.00094 1.88774 A9 2.09978 0.00065 0.00000 0.00240 0.00241 2.10219 A10 1.64584 0.00017 0.00000 -0.00250 -0.00248 1.64336 A11 2.21520 -0.00018 0.00000 -0.00020 -0.00020 2.21499 A12 1.88188 0.00023 0.00000 -0.00135 -0.00137 1.88051 A13 1.56293 -0.00017 0.00000 0.00087 0.00088 1.56380 A14 1.88946 -0.00020 0.00000 -0.00142 -0.00142 1.88804 A15 2.09835 0.00071 0.00000 0.00361 0.00363 2.10198 A16 1.66015 -0.00047 0.00000 -0.00820 -0.00818 1.65197 A17 2.21736 -0.00067 0.00000 -0.00169 -0.00171 2.21565 A18 1.87202 0.00089 0.00000 0.00455 0.00451 1.87653 A19 1.55654 0.00004 0.00000 0.00202 0.00205 1.55859 A20 2.07370 -0.00096 0.00000 0.00050 0.00045 2.07415 A21 2.09459 0.00049 0.00000 0.00126 0.00126 2.09585 A22 2.08460 0.00051 0.00000 0.00092 0.00092 2.08552 A23 1.71570 -0.00103 0.00000 -0.00713 -0.00710 1.70860 A24 1.71586 0.00030 0.00000 0.00098 0.00098 1.71684 A25 1.64689 0.00052 0.00000 -0.00402 -0.00404 1.64285 A26 2.07782 0.00045 0.00000 0.00373 0.00373 2.08155 A27 2.09163 -0.00042 0.00000 0.00219 0.00211 2.09374 A28 2.03704 0.00006 0.00000 -0.00171 -0.00169 2.03535 A29 1.70972 0.00026 0.00000 -0.00268 -0.00268 1.70704 A30 1.72351 0.00043 0.00000 -0.00326 -0.00324 1.72027 A31 1.62900 -0.00054 0.00000 0.00459 0.00453 1.63354 A32 2.08187 -0.00130 0.00000 -0.00283 -0.00286 2.07901 A33 2.10017 0.00081 0.00000 0.00054 0.00055 2.10072 A34 2.03097 0.00045 0.00000 0.00293 0.00296 2.03393 A35 2.07827 -0.00013 0.00000 -0.00308 -0.00310 2.07517 A36 2.08282 0.00091 0.00000 0.00400 0.00402 2.08684 A37 2.09525 -0.00082 0.00000 -0.00096 -0.00095 2.09430 A38 1.92926 0.00037 0.00000 0.00387 0.00392 1.93318 A39 1.86315 0.00028 0.00000 -0.00102 -0.00100 1.86215 A40 1.96334 -0.00035 0.00000 0.00006 -0.00006 1.96328 A41 1.86274 0.00006 0.00000 0.00119 0.00117 1.86391 A42 1.93945 -0.00030 0.00000 -0.00058 -0.00057 1.93888 A43 1.90127 -0.00002 0.00000 -0.00363 -0.00357 1.89770 A44 1.95856 0.00095 0.00000 0.00544 0.00531 1.96387 A45 1.92360 0.00049 0.00000 0.00785 0.00785 1.93146 A46 1.87214 -0.00037 0.00000 -0.00600 -0.00595 1.86619 A47 1.93890 -0.00103 0.00000 -0.00027 -0.00032 1.93858 A48 1.90592 -0.00030 0.00000 -0.00890 -0.00886 1.89706 A49 1.86080 0.00024 0.00000 0.00122 0.00121 1.86201 D1 -0.13322 -0.00033 0.00000 -0.00947 -0.00945 -0.14267 D2 3.01587 -0.00024 0.00000 -0.00806 -0.00803 3.00784 D3 0.07541 0.00046 0.00000 0.00889 0.00890 0.08431 D4 2.83099 -0.00011 0.00000 0.00951 0.00953 2.84052 D5 -1.84574 -0.00027 0.00000 0.00746 0.00748 -1.83826 D6 -3.07462 0.00036 0.00000 0.00733 0.00733 -3.06729 D7 -0.31903 -0.00021 0.00000 0.00795 0.00796 -0.31108 D8 1.28741 -0.00037 0.00000 0.00590 0.00591 1.29332 D9 0.13666 0.00020 0.00000 0.00683 0.00681 0.14348 D10 -3.02420 0.00049 0.00000 0.01481 0.01481 -3.00939 D11 -0.08507 -0.00005 0.00000 -0.00150 -0.00150 -0.08657 D12 -2.83654 0.00011 0.00000 -0.00431 -0.00430 -2.84084 D13 1.84104 0.00015 0.00000 -0.00408 -0.00409 1.83695 D14 3.07819 -0.00038 0.00000 -0.01051 -0.01051 3.06768 D15 0.32672 -0.00021 0.00000 -0.01331 -0.01331 0.31341 D16 -1.27889 -0.00017 0.00000 -0.01309 -0.01310 -1.29199 D17 0.00589 -0.00026 0.00000 -0.00453 -0.00452 0.00137 D18 -2.71592 -0.00004 0.00000 -0.00673 -0.00672 -2.72264 D19 1.77896 -0.00051 0.00000 -0.01246 -0.01244 1.76652 D20 2.72429 -0.00021 0.00000 -0.00076 -0.00075 2.72353 D21 0.00248 0.00001 0.00000 -0.00295 -0.00296 -0.00048 D22 -1.78583 -0.00046 0.00000 -0.00868 -0.00867 -1.79450 D23 -1.75474 -0.00034 0.00000 -0.00082 -0.00083 -1.75558 D24 1.80663 -0.00012 0.00000 -0.00302 -0.00303 1.80360 D25 0.01833 -0.00059 0.00000 -0.00875 -0.00875 0.00957 D26 -0.96466 0.00028 0.00000 0.00796 0.00796 -0.95670 D27 1.14977 0.00056 0.00000 0.01026 0.01027 1.16004 D28 -3.07700 0.00077 0.00000 0.00784 0.00787 -3.06913 D29 0.96735 -0.00016 0.00000 0.00576 0.00576 0.97312 D30 3.08178 0.00013 0.00000 0.00806 0.00807 3.08985 D31 -1.14499 0.00034 0.00000 0.00564 0.00568 -1.13932 D32 -3.06542 -0.00037 0.00000 0.00557 0.00556 -3.05986 D33 -0.95100 -0.00009 0.00000 0.00787 0.00787 -0.94313 D34 1.10542 0.00013 0.00000 0.00545 0.00547 1.11089 D35 0.94573 -0.00152 0.00000 -0.00437 -0.00439 0.94135 D36 -1.17333 -0.00035 0.00000 0.00014 0.00012 -1.17321 D37 3.06212 -0.00076 0.00000 -0.00331 -0.00334 3.05877 D38 -0.99035 -0.00132 0.00000 -0.00081 -0.00082 -0.99117 D39 -3.10942 -0.00015 0.00000 0.00370 0.00369 -3.10572 D40 1.12603 -0.00056 0.00000 0.00025 0.00023 1.12626 D41 3.04500 -0.00083 0.00000 -0.00084 -0.00084 3.04416 D42 0.92594 0.00035 0.00000 0.00368 0.00367 0.92961 D43 -1.12180 -0.00006 0.00000 0.00022 0.00020 -1.12160 D44 -1.13416 0.00009 0.00000 0.00239 0.00237 -1.13179 D45 -2.95573 0.00024 0.00000 0.00450 0.00448 -2.95126 D46 0.60979 -0.00002 0.00000 -0.00615 -0.00619 0.60359 D47 1.74410 0.00032 0.00000 0.01394 0.01395 1.75805 D48 -0.07748 0.00046 0.00000 0.01605 0.01606 -0.06142 D49 -2.79514 0.00021 0.00000 0.00541 0.00539 -2.78976 D50 0.01108 0.00006 0.00000 -0.00806 -0.00805 0.00303 D51 2.90605 -0.00022 0.00000 -0.00839 -0.00837 2.89768 D52 -2.86870 -0.00016 0.00000 -0.01961 -0.01961 -2.88832 D53 0.02627 -0.00045 0.00000 -0.01993 -0.01994 0.00633 D54 -1.00770 -0.00034 0.00000 0.01451 0.01451 -0.99319 D55 -3.02713 -0.00076 0.00000 0.01168 0.01166 -3.01547 D56 1.17158 -0.00071 0.00000 0.01675 0.01672 1.18830 D57 -2.79078 0.00064 0.00000 0.02485 0.02484 -2.76594 D58 1.47298 0.00022 0.00000 0.02201 0.02199 1.49496 D59 -0.61150 0.00027 0.00000 0.02708 0.02705 -0.58446 D60 0.76513 0.00029 0.00000 0.01318 0.01319 0.77832 D61 -1.25430 -0.00013 0.00000 0.01035 0.01034 -1.24396 D62 2.94441 -0.00008 0.00000 0.01542 0.01540 2.95981 D63 1.12501 -0.00029 0.00000 0.00645 0.00643 1.13144 D64 -1.76817 -0.00026 0.00000 0.00607 0.00604 -1.76213 D65 2.95315 -0.00001 0.00000 0.00011 0.00013 2.95328 D66 0.05997 0.00003 0.00000 -0.00027 -0.00026 0.05971 D67 -0.59622 -0.00001 0.00000 0.00255 0.00259 -0.59363 D68 2.79379 0.00003 0.00000 0.00216 0.00220 2.79599 D69 -1.24506 0.00062 0.00000 0.02105 0.02108 -1.22397 D70 0.92570 0.00034 0.00000 0.03051 0.03054 0.95623 D71 2.94492 0.00067 0.00000 0.03270 0.03272 2.97764 D72 0.52179 0.00074 0.00000 0.02080 0.02080 0.54259 D73 2.69255 0.00045 0.00000 0.03025 0.03025 2.72280 D74 -1.57141 0.00079 0.00000 0.03244 0.03243 -1.53898 D75 -3.01615 0.00034 0.00000 0.02189 0.02190 -2.99425 D76 -0.84540 0.00006 0.00000 0.03134 0.03136 -0.81404 D77 1.17383 0.00039 0.00000 0.03353 0.03354 1.20737 D78 0.05604 0.00029 0.00000 -0.02871 -0.02873 0.02731 D79 -2.10620 -0.00027 0.00000 -0.04280 -0.04278 -2.14899 D80 2.12947 0.00023 0.00000 -0.03866 -0.03867 2.09080 D81 2.22973 0.00029 0.00000 -0.02401 -0.02405 2.20568 D82 0.06748 -0.00028 0.00000 -0.03810 -0.03810 0.02938 D83 -1.98003 0.00022 0.00000 -0.03396 -0.03399 -2.01402 D84 -2.00610 0.00018 0.00000 -0.02511 -0.02513 -2.03123 D85 2.11484 -0.00039 0.00000 -0.03920 -0.03918 2.07566 D86 0.06733 0.00011 0.00000 -0.03506 -0.03507 0.03226 Item Value Threshold Converged? Maximum Force 0.005758 0.000450 NO RMS Force 0.000894 0.000300 NO Maximum Displacement 0.074733 0.001800 NO RMS Displacement 0.013163 0.001200 NO Predicted change in Energy=-2.682064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.587942 1.154107 -0.192800 2 8 0 -2.119221 0.004608 0.390868 3 6 0 -1.605434 -1.139542 -0.218098 4 6 0 -0.531238 -0.675889 -1.126243 5 6 0 -0.521680 0.694295 -1.111882 6 1 0 -0.168731 -1.310047 -1.901518 7 1 0 -0.150103 1.339913 -1.873096 8 8 0 -2.013092 -2.232804 0.024602 9 8 0 -1.980079 2.247582 0.072995 10 6 0 0.737772 -0.719079 1.341275 11 6 0 1.117466 -1.381152 0.200123 12 6 0 1.152341 1.340557 0.215284 13 6 0 0.757927 0.678303 1.348250 14 1 0 0.218839 -1.243384 2.119382 15 1 0 0.939697 -2.437554 0.122224 16 1 0 1.005172 2.402640 0.152723 17 1 0 0.259560 1.210711 2.134276 18 6 0 2.215825 -0.809928 -0.677704 19 1 0 2.147686 -1.204353 -1.682552 20 1 0 3.157036 -1.159946 -0.266666 21 6 0 2.222171 0.749556 -0.686220 22 1 0 2.127635 1.133363 -1.693064 23 1 0 3.179019 1.095457 -0.309560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394372 0.000000 3 C 2.293855 1.394236 0.000000 4 C 2.310157 2.299215 1.481080 0.000000 5 C 1.480897 2.299144 2.310050 1.370293 0.000000 6 H 3.317519 3.284472 2.219705 1.065185 2.182999 7 H 2.219303 3.284204 3.317334 2.183234 1.065053 8 O 3.420407 2.269675 1.191768 2.438097 3.476179 9 O 1.191682 2.269655 3.420190 3.476204 2.437943 10 C 3.357255 3.096677 2.845883 2.775049 3.098682 11 C 3.728426 3.526026 2.765406 2.230442 2.952226 12 C 2.776769 3.538178 3.734170 2.949608 2.231898 13 C 2.846810 3.106192 3.368008 3.101435 2.773067 14 H 3.789275 3.164138 2.966912 3.379163 3.839796 15 H 4.403207 3.923430 2.877211 2.612620 3.669758 16 H 2.898700 3.945769 4.415860 3.670647 2.617048 17 H 2.971827 3.186339 3.812553 3.849105 3.378545 18 C 4.308273 4.538495 3.862888 2.786667 3.153590 19 H 4.662255 4.895626 4.029235 2.786645 3.325063 20 H 5.279689 5.443107 4.762761 3.817925 4.205419 21 C 3.863171 4.534616 4.293994 3.131577 2.777221 22 H 4.007086 4.863398 4.612746 3.265622 2.747621 23 H 4.768752 5.454530 5.281532 4.191736 3.807863 6 7 8 9 10 6 H 0.000000 7 H 2.650178 0.000000 8 O 2.821894 4.453796 0.000000 9 O 4.453808 2.821338 4.480769 0.000000 10 C 3.418581 3.919178 3.404739 4.218569 0.000000 11 C 2.465006 3.648173 3.249079 4.772699 1.372857 12 C 3.640299 2.461238 4.777576 3.264199 2.383657 13 C 3.920870 3.411645 4.231446 3.403762 1.397544 14 H 4.040085 4.769636 3.216919 4.605408 1.072211 15 H 2.568154 4.408881 2.961489 5.520690 2.116605 16 H 4.402498 2.562809 5.532962 2.990338 3.351013 17 H 4.777582 4.030329 4.633948 3.215582 2.140474 18 C 2.726526 3.412975 4.516808 5.245716 2.503831 19 H 2.329143 3.433574 4.613476 5.660057 3.371480 20 H 3.708907 4.446019 5.288297 6.173862 2.938141 21 C 3.381615 2.717513 5.228498 4.525417 2.910510 22 H 3.359613 2.294159 5.605986 4.608011 3.817130 23 H 4.419073 3.686117 6.176326 5.300004 3.460851 11 12 13 14 15 11 C 0.000000 12 C 2.721974 0.000000 13 C 2.385124 1.370312 0.000000 14 H 2.123691 3.342718 2.139659 0.000000 15 H 1.074084 3.785234 3.353319 2.436045 0.000000 16 H 3.785754 1.074055 2.112760 4.216581 4.840733 17 H 3.345849 2.120483 1.072225 2.454479 4.221467 18 C 1.517652 2.559885 2.905991 3.464033 2.217556 19 H 2.153387 3.327019 3.829044 4.263411 2.497447 20 H 2.103964 3.240924 3.426782 3.785919 2.588457 21 C 2.558494 1.518725 2.507619 3.982029 3.529305 22 H 3.305659 2.153119 3.366418 4.881309 4.178268 23 H 3.262418 2.107833 2.963788 4.486937 4.205137 16 17 18 19 20 16 H 0.000000 17 H 2.429647 0.000000 18 C 3.532122 3.977083 0.000000 19 H 4.205231 4.895481 1.081635 0.000000 20 H 4.183112 4.447460 1.085054 1.739394 0.000000 21 C 2.217565 3.466945 1.559521 2.194535 2.167071 22 H 2.505577 4.259604 2.194337 2.337825 2.890250 23 H 2.578380 3.809050 2.166510 2.870170 2.255918 21 22 23 21 C 0.000000 22 H 1.081656 0.000000 23 H 1.084933 1.738082 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460187 -1.143069 -0.220872 2 8 0 2.005093 0.006756 0.349436 3 6 0 1.451271 1.150767 -0.223637 4 6 0 0.341578 0.683624 -1.086166 5 6 0 0.347759 -0.686654 -1.085307 6 1 0 -0.063181 1.321037 -1.837493 7 1 0 -0.051339 -1.329113 -1.835178 8 8 0 1.857621 2.246235 0.011186 9 8 0 1.876143 -2.234494 0.015511 10 6 0 -0.812912 0.688475 1.437329 11 6 0 -1.251986 1.357132 0.321602 12 6 0 -1.256193 -1.364817 0.310689 13 6 0 -0.817357 -0.709049 1.431021 14 1 0 -0.264511 1.211159 2.196075 15 1 0 -1.089618 2.416204 0.246362 16 1 0 -1.100389 -2.424492 0.230646 17 1 0 -0.277514 -1.243272 2.187884 18 6 0 -2.383237 0.781861 -0.510626 19 1 0 -2.365763 1.186715 -1.513482 20 1 0 -3.308323 1.117096 -0.053269 21 6 0 -2.372818 -0.777439 -0.534689 22 1 0 -2.320510 -1.150408 -1.548661 23 1 0 -3.307454 -1.137893 -0.118026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2361776 0.8951178 0.6724916 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5850316299 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000935 -0.000985 0.000596 Ang= -0.17 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610343142 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0019 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 -0.000011491 -0.000084880 -0.000080086 2 8 0.000358113 0.000030832 -0.000150626 3 6 0.000104304 -0.000047738 0.000116370 4 6 -0.000308644 0.000071252 0.000006328 5 6 -0.000241978 -0.000038299 0.000025240 6 1 0.000244078 -0.000030302 0.000116861 7 1 0.000097978 0.000010995 0.000061298 8 8 -0.000158189 0.000061190 -0.000093193 9 8 -0.000097631 0.000023047 0.000049331 10 6 0.000378997 0.000187333 -0.001528344 11 6 -0.000609838 0.001184216 0.001440233 12 6 0.000092607 -0.000062032 -0.000970207 13 6 0.000560166 -0.001616466 0.000289985 14 1 0.000048898 -0.000041311 -0.000073179 15 1 -0.000105368 0.000103801 0.000226006 16 1 -0.000064364 -0.000012694 -0.000134783 17 1 -0.000100530 -0.000146072 -0.000043933 18 6 -0.000066885 -0.000104036 0.000368392 19 1 -0.000216008 -0.000015560 0.000004334 20 1 0.000032685 -0.000071382 -0.000170457 21 6 0.000195466 0.000336947 0.000333009 22 1 -0.000099145 0.000125663 0.000070933 23 1 -0.000033220 0.000135494 0.000136490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001616466 RMS 0.000408628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001934960 RMS 0.000219426 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 19 20 26 27 28 29 30 31 32 33 34 38 39 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05024 -0.00257 0.00430 0.01148 0.01600 Eigenvalues --- 0.01838 0.01920 0.02204 0.02262 0.02345 Eigenvalues --- 0.02776 0.03022 0.03448 0.03548 0.04336 Eigenvalues --- 0.04854 0.04972 0.05043 0.05450 0.06564 Eigenvalues --- 0.07026 0.07118 0.07371 0.07811 0.08311 Eigenvalues --- 0.08820 0.09152 0.09443 0.10866 0.11034 Eigenvalues --- 0.11272 0.12717 0.12883 0.14355 0.15421 Eigenvalues --- 0.15918 0.20318 0.20702 0.24526 0.24661 Eigenvalues --- 0.24998 0.25968 0.28853 0.29373 0.30592 Eigenvalues --- 0.32884 0.35003 0.35510 0.35529 0.35780 Eigenvalues --- 0.35805 0.35816 0.35960 0.36028 0.36155 Eigenvalues --- 0.37107 0.37209 0.41391 0.43859 0.58503 Eigenvalues --- 0.61841 1.10352 1.117701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R12 R13 R7 1 0.58023 0.54956 -0.15361 0.14712 -0.14349 D20 D18 D46 D59 D7 1 0.13713 -0.13402 -0.12557 0.11930 0.11720 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07021 -0.00065 0.00004 -0.05024 2 R2 -0.00044 0.00767 -0.00033 -0.00257 3 R3 -0.00017 -0.00773 -0.00012 0.00430 4 R4 0.07017 0.00436 0.00016 0.01148 5 R5 -0.00037 0.00563 0.00001 0.01600 6 R6 -0.00017 -0.00802 -0.00001 0.01838 7 R7 0.00057 -0.14349 -0.00015 0.01920 8 R8 0.00122 -0.00277 -0.00001 0.02204 9 R9 -0.42126 0.58023 0.00010 0.02262 10 R10 0.00123 -0.00286 -0.00012 0.02345 11 R11 -0.40232 0.54956 -0.00019 0.02776 12 R12 0.00919 -0.15361 0.00010 0.03022 13 R13 -0.25345 0.14712 -0.00007 0.03448 14 R14 -0.00009 0.00021 -0.00024 0.03548 15 R15 0.00041 -0.00139 0.00012 0.04336 16 R16 -0.01944 -0.00771 -0.00010 0.04854 17 R17 0.01006 -0.10218 0.00008 0.04972 18 R18 0.00042 0.00043 0.00004 0.05043 19 R19 -0.01789 -0.01664 -0.00003 0.05450 20 R20 -0.00009 0.00138 0.00015 0.06564 21 R21 0.00018 0.00177 0.00007 0.07026 22 R22 -0.00025 -0.00178 0.00001 0.07118 23 R23 -0.07209 0.03308 0.00005 0.07371 24 R24 0.00018 0.00098 0.00009 0.07811 25 R25 -0.00024 -0.00234 0.00013 0.08311 26 A1 -0.07484 0.00176 0.00016 0.08820 27 A2 0.06434 -0.00314 0.00017 0.09152 28 A3 0.00950 0.00151 -0.00005 0.09443 29 A4 0.04488 -0.02916 0.00002 0.10866 30 A5 -0.07470 -0.00136 -0.00006 0.11034 31 A6 0.06417 -0.00443 -0.00002 0.11272 32 A7 0.00929 0.00590 0.00004 0.12717 33 A8 0.03410 0.02085 0.00019 0.12883 34 A9 -0.14033 0.00307 0.00017 0.14355 35 A10 0.04212 -0.06063 -0.00004 0.15421 36 A11 0.06425 0.02996 -0.00001 0.15918 37 A12 0.02493 -0.01280 -0.00034 0.20318 38 A13 0.01412 -0.05655 0.00044 0.20702 39 A14 0.03449 0.01627 -0.00007 0.24526 40 A15 -0.14301 0.00571 0.00016 0.24661 41 A16 0.03652 -0.06095 0.00002 0.24998 42 A17 0.06636 0.03035 -0.00006 0.25968 43 A18 0.04185 -0.01056 -0.00109 0.28853 44 A19 0.00427 -0.05507 -0.00022 0.29373 45 A20 0.05774 0.01704 0.00098 0.30592 46 A21 -0.00973 0.00683 -0.00118 0.32884 47 A22 -0.05065 -0.01815 -0.00141 0.35003 48 A23 0.01954 -0.04213 -0.00004 0.35510 49 A24 0.03362 -0.01805 -0.00019 0.35529 50 A25 0.03074 -0.06308 -0.00001 0.35780 51 A26 0.05903 0.00484 0.00008 0.35805 52 A27 -0.12846 0.03646 0.00006 0.35816 53 A28 0.03452 0.00854 -0.00037 0.35960 54 A29 0.01090 -0.04250 -0.00019 0.36028 55 A30 0.04931 -0.02635 0.00065 0.36155 56 A31 0.02470 -0.05060 -0.00007 0.37107 57 A32 0.06005 0.01220 -0.00050 0.37209 58 A33 -0.13000 0.02387 -0.00018 0.41391 59 A34 0.03525 0.01118 -0.00008 0.43859 60 A35 0.05839 0.01876 -0.00001 0.58503 61 A36 -0.05083 -0.02668 -0.00057 0.61841 62 A37 -0.01019 0.01188 -0.00006 1.10352 63 A38 0.01851 0.00748 0.00004 1.11770 64 A39 0.01645 -0.02495 0.000001000.00000 65 A40 0.01916 0.02078 0.000001000.00000 66 A41 -0.00137 0.00144 0.000001000.00000 67 A42 -0.04086 0.00230 0.000001000.00000 68 A43 -0.01113 -0.00963 0.000001000.00000 69 A44 0.02078 0.01000 0.000001000.00000 70 A45 0.01833 0.00768 0.000001000.00000 71 A46 0.01551 -0.01795 0.000001000.00000 72 A47 -0.04146 0.00647 0.000001000.00000 73 A48 -0.01156 -0.00806 0.000001000.00000 74 A49 -0.00109 -0.00006 0.000001000.00000 75 D1 -0.21968 0.05273 0.000001000.00000 76 D2 -0.11658 0.03872 0.000001000.00000 77 D3 0.12913 -0.02911 0.000001000.00000 78 D4 0.05117 0.10151 0.000001000.00000 79 D5 0.06323 0.00198 0.000001000.00000 80 D6 0.01371 -0.01342 0.000001000.00000 81 D7 -0.06426 0.11720 0.000001000.00000 82 D8 -0.05219 0.01768 0.000001000.00000 83 D9 0.21937 -0.05287 0.000001000.00000 84 D10 0.11675 -0.04378 0.000001000.00000 85 D11 -0.12827 0.02901 0.000001000.00000 86 D12 -0.05071 -0.10470 0.000001000.00000 87 D13 -0.07896 -0.00337 0.000001000.00000 88 D14 -0.01351 0.01891 0.000001000.00000 89 D15 0.06405 -0.11481 0.000001000.00000 90 D16 0.03580 -0.01348 0.000001000.00000 91 D17 -0.00046 0.00020 0.000001000.00000 92 D18 0.14423 -0.13402 0.000001000.00000 93 D19 0.07042 -0.06604 0.000001000.00000 94 D20 -0.14353 0.13713 0.000001000.00000 95 D21 0.00116 0.00290 0.000001000.00000 96 D22 -0.07266 0.07089 0.000001000.00000 97 D23 -0.07073 0.06516 0.000001000.00000 98 D24 0.07396 -0.06906 0.000001000.00000 99 D25 0.00014 -0.00108 0.000001000.00000 100 D26 -0.13970 0.01554 0.000001000.00000 101 D27 -0.06474 0.00523 0.000001000.00000 102 D28 -0.01782 -0.00176 0.000001000.00000 103 D29 -0.08279 0.01290 0.000001000.00000 104 D30 -0.00783 0.00260 0.000001000.00000 105 D31 0.03909 -0.00440 0.000001000.00000 106 D32 -0.00151 0.01910 0.000001000.00000 107 D33 0.07345 0.00880 0.000001000.00000 108 D34 0.12037 0.00180 0.000001000.00000 109 D35 0.14530 -0.00339 0.000001000.00000 110 D36 0.06752 0.00152 0.000001000.00000 111 D37 0.01912 0.00427 0.000001000.00000 112 D38 0.08635 0.00385 0.000001000.00000 113 D39 0.00857 0.00876 0.000001000.00000 114 D40 -0.03983 0.01151 0.000001000.00000 115 D41 0.00334 -0.00452 0.000001000.00000 116 D42 -0.07444 0.00039 0.000001000.00000 117 D43 -0.12283 0.00314 0.000001000.00000 118 D44 0.06810 -0.03427 0.000001000.00000 119 D45 -0.00045 0.01151 0.000001000.00000 120 D46 0.08583 -0.12557 0.000001000.00000 121 D47 0.04906 -0.01135 0.000001000.00000 122 D48 -0.01949 0.03443 0.000001000.00000 123 D49 0.06679 -0.10265 0.000001000.00000 124 D50 0.00023 0.00286 0.000001000.00000 125 D51 -0.01295 0.02245 0.000001000.00000 126 D52 0.01327 -0.02356 0.000001000.00000 127 D53 0.00009 -0.00396 0.000001000.00000 128 D54 -0.02166 0.01452 0.000001000.00000 129 D55 -0.03892 0.02308 0.000001000.00000 130 D56 -0.04683 0.03894 0.000001000.00000 131 D57 -0.03844 0.09488 0.000001000.00000 132 D58 -0.05570 0.10344 0.000001000.00000 133 D59 -0.06361 0.11930 0.000001000.00000 134 D60 0.03865 -0.03761 0.000001000.00000 135 D61 0.02138 -0.02905 0.000001000.00000 136 D62 0.01348 -0.01318 0.000001000.00000 137 D63 -0.08123 0.03643 0.000001000.00000 138 D64 -0.06218 0.02231 0.000001000.00000 139 D65 0.00065 -0.01712 0.000001000.00000 140 D66 0.01970 -0.03123 0.000001000.00000 141 D67 -0.08722 0.11682 0.000001000.00000 142 D68 -0.06817 0.10271 0.000001000.00000 143 D69 0.06227 -0.03313 0.000001000.00000 144 D70 0.03736 -0.01121 0.000001000.00000 145 D71 0.05438 -0.01745 0.000001000.00000 146 D72 0.06668 -0.10952 0.000001000.00000 147 D73 0.04177 -0.08760 0.000001000.00000 148 D74 0.05879 -0.09384 0.000001000.00000 149 D75 -0.01215 0.02122 0.000001000.00000 150 D76 -0.03706 0.04314 0.000001000.00000 151 D77 -0.02004 0.03690 0.000001000.00000 152 D78 -0.00077 -0.01122 0.000001000.00000 153 D79 -0.00871 -0.03391 0.000001000.00000 154 D80 0.02354 -0.03268 0.000001000.00000 155 D81 0.00665 0.01617 0.000001000.00000 156 D82 -0.00129 -0.00652 0.000001000.00000 157 D83 0.03096 -0.00530 0.000001000.00000 158 D84 -0.02549 0.01340 0.000001000.00000 159 D85 -0.03343 -0.00929 0.000001000.00000 160 D86 -0.00118 -0.00806 0.000001000.00000 RFO step: Lambda0=3.386437902D-08 Lambda=-2.60762124D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06423907 RMS(Int)= 0.00250970 Iteration 2 RMS(Cart)= 0.00314462 RMS(Int)= 0.00064551 Iteration 3 RMS(Cart)= 0.00000452 RMS(Int)= 0.00064550 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63498 -0.00026 0.00000 -0.00122 -0.00093 2.63405 R2 2.79849 -0.00006 0.00000 -0.00080 -0.00090 2.79759 R3 2.25195 0.00006 0.00000 0.00055 0.00055 2.25250 R4 2.63472 -0.00025 0.00000 -0.00324 -0.00295 2.63177 R5 2.79883 -0.00008 0.00000 0.00055 0.00043 2.79926 R6 2.25212 -0.00002 0.00000 -0.00036 -0.00036 2.25175 R7 2.58948 -0.00009 0.00000 0.00640 0.00572 2.59519 R8 2.01291 0.00002 0.00000 0.00022 0.00022 2.01313 R9 4.21492 -0.00005 0.00000 -0.02555 -0.02560 4.18933 R10 2.01266 0.00000 0.00000 0.00088 0.00088 2.01354 R11 4.21768 -0.00009 0.00000 0.00202 0.00187 4.21954 R12 2.59432 -0.00193 0.00000 -0.02976 -0.02961 2.56471 R13 2.64098 -0.00110 0.00000 -0.02161 -0.02151 2.61946 R14 2.02619 -0.00006 0.00000 -0.00042 -0.00042 2.02576 R15 2.02973 -0.00010 0.00000 -0.00105 -0.00105 2.02868 R16 2.86795 -0.00010 0.00000 0.00200 0.00213 2.87007 R17 2.58951 0.00041 0.00000 0.01123 0.01118 2.60070 R18 2.02967 0.00000 0.00000 -0.00043 -0.00043 2.02923 R19 2.86997 -0.00073 0.00000 -0.01347 -0.01342 2.85655 R20 2.02621 -0.00006 0.00000 -0.00092 -0.00092 2.02529 R21 2.04399 0.00002 0.00000 0.00043 0.00043 2.04442 R22 2.05045 -0.00001 0.00000 -0.00054 -0.00054 2.04991 R23 2.94707 0.00007 0.00000 0.00355 0.00379 2.95085 R24 2.04403 -0.00001 0.00000 -0.00032 -0.00032 2.04371 R25 2.05023 0.00006 0.00000 0.00144 0.00144 2.05166 A1 1.85267 -0.00002 0.00000 -0.00011 -0.00042 1.85225 A2 2.13851 -0.00009 0.00000 -0.00281 -0.00266 2.13585 A3 2.29196 0.00011 0.00000 0.00293 0.00308 2.29504 A4 1.93187 0.00013 0.00000 0.00184 0.00197 1.93384 A5 1.85270 -0.00008 0.00000 0.00020 -0.00014 1.85256 A6 2.13862 -0.00004 0.00000 -0.00144 -0.00128 2.13734 A7 2.29179 0.00012 0.00000 0.00131 0.00148 2.29327 A8 1.88774 0.00004 0.00000 -0.00167 -0.00137 1.88637 A9 2.10219 -0.00004 0.00000 -0.00833 -0.00825 2.09394 A10 1.64336 -0.00006 0.00000 0.03068 0.03123 1.67459 A11 2.21499 0.00003 0.00000 0.00364 0.00317 2.21816 A12 1.88051 -0.00003 0.00000 -0.00744 -0.00844 1.87207 A13 1.56380 0.00003 0.00000 -0.00585 -0.00538 1.55842 A14 1.88804 -0.00007 0.00000 -0.00105 -0.00082 1.88722 A15 2.10198 -0.00005 0.00000 -0.00167 -0.00145 2.10053 A16 1.65197 0.00018 0.00000 -0.02828 -0.02770 1.62427 A17 2.21565 0.00016 0.00000 0.00492 0.00449 2.22014 A18 1.87653 -0.00019 0.00000 0.00379 0.00272 1.87926 A19 1.55859 -0.00006 0.00000 0.01490 0.01518 1.57377 A20 2.07415 0.00022 0.00000 0.00469 0.00398 2.07813 A21 2.09585 -0.00018 0.00000 -0.00702 -0.00671 2.08914 A22 2.08552 -0.00003 0.00000 0.00349 0.00386 2.08938 A23 1.70860 0.00018 0.00000 0.00473 0.00526 1.71387 A24 1.71684 -0.00009 0.00000 0.00738 0.00755 1.72439 A25 1.64285 0.00000 0.00000 -0.01777 -0.01855 1.62429 A26 2.08155 -0.00013 0.00000 -0.01111 -0.01111 2.07043 A27 2.09374 0.00006 0.00000 0.01640 0.01548 2.10922 A28 2.03535 0.00004 0.00000 -0.00290 -0.00192 2.03343 A29 1.70704 -0.00015 0.00000 0.00159 0.00225 1.70929 A30 1.72027 -0.00015 0.00000 -0.01366 -0.01360 1.70667 A31 1.63354 0.00035 0.00000 0.02867 0.02818 1.66172 A32 2.07901 0.00029 0.00000 0.01052 0.01062 2.08964 A33 2.10072 -0.00023 0.00000 -0.02224 -0.02351 2.07721 A34 2.03393 -0.00009 0.00000 0.00495 0.00599 2.03991 A35 2.07517 0.00014 0.00000 0.00123 0.00032 2.07548 A36 2.08684 -0.00021 0.00000 -0.00577 -0.00533 2.08151 A37 2.09430 0.00004 0.00000 0.00455 0.00502 2.09932 A38 1.93318 -0.00008 0.00000 -0.00977 -0.00865 1.92454 A39 1.86215 -0.00002 0.00000 0.01213 0.01328 1.87543 A40 1.96328 0.00006 0.00000 0.00024 -0.00349 1.95979 A41 1.86391 0.00001 0.00000 -0.00365 -0.00419 1.85973 A42 1.93888 0.00001 0.00000 0.00045 0.00161 1.94049 A43 1.89770 0.00001 0.00000 0.00111 0.00206 1.89976 A44 1.96387 -0.00035 0.00000 -0.00423 -0.00801 1.95586 A45 1.93146 -0.00010 0.00000 0.00110 0.00245 1.93391 A46 1.86619 0.00010 0.00000 -0.01259 -0.01162 1.85457 A47 1.93858 0.00026 0.00000 0.00670 0.00795 1.94653 A48 1.89706 0.00014 0.00000 0.00344 0.00428 1.90134 A49 1.86201 -0.00003 0.00000 0.00539 0.00479 1.86680 D1 -0.14267 -0.00001 0.00000 -0.00500 -0.00483 -0.14749 D2 3.00784 0.00003 0.00000 -0.00549 -0.00528 3.00256 D3 0.08431 -0.00002 0.00000 0.00291 0.00280 0.08711 D4 2.84052 0.00009 0.00000 0.00932 0.00918 2.84970 D5 -1.83826 0.00013 0.00000 0.00980 0.01038 -1.82788 D6 -3.06729 -0.00006 0.00000 0.00342 0.00327 -3.06402 D7 -0.31108 0.00005 0.00000 0.00984 0.00965 -0.30143 D8 1.29332 0.00009 0.00000 0.01031 0.01085 1.30417 D9 0.14348 0.00002 0.00000 0.00489 0.00472 0.14819 D10 -3.00939 0.00005 0.00000 0.01119 0.01093 -2.99846 D11 -0.08657 -0.00002 0.00000 -0.00266 -0.00256 -0.08912 D12 -2.84084 -0.00008 0.00000 0.01113 0.01113 -2.82971 D13 1.83695 -0.00007 0.00000 0.00059 0.00000 1.83695 D14 3.06768 -0.00005 0.00000 -0.00971 -0.00952 3.05816 D15 0.31341 -0.00011 0.00000 0.00408 0.00417 0.31758 D16 -1.29199 -0.00010 0.00000 -0.00646 -0.00696 -1.29895 D17 0.00137 0.00003 0.00000 -0.00019 -0.00019 0.00118 D18 -2.72264 -0.00003 0.00000 -0.00514 -0.00532 -2.72796 D19 1.76652 0.00013 0.00000 -0.03081 -0.03045 1.73607 D20 2.72353 0.00008 0.00000 -0.01867 -0.01852 2.70501 D21 -0.00048 0.00002 0.00000 -0.02361 -0.02364 -0.02412 D22 -1.79450 0.00018 0.00000 -0.04928 -0.04878 -1.84328 D23 -1.75558 0.00010 0.00000 -0.03102 -0.03134 -1.78691 D24 1.80360 0.00004 0.00000 -0.03596 -0.03646 1.76714 D25 0.00957 0.00020 0.00000 -0.06164 -0.06159 -0.05202 D26 -0.95670 -0.00001 0.00000 0.04763 0.04769 -0.90900 D27 1.16004 -0.00012 0.00000 0.03913 0.03941 1.19945 D28 -3.06913 -0.00010 0.00000 0.03371 0.03481 -3.03432 D29 0.97312 0.00000 0.00000 0.05570 0.05601 1.02913 D30 3.08985 -0.00011 0.00000 0.04719 0.04773 3.13758 D31 -1.13932 -0.00009 0.00000 0.04177 0.04313 -1.09619 D32 -3.05986 0.00003 0.00000 0.05539 0.05524 -3.00462 D33 -0.94313 -0.00009 0.00000 0.04689 0.04696 -0.89617 D34 1.11089 -0.00006 0.00000 0.04147 0.04236 1.15325 D35 0.94135 0.00028 0.00000 0.05266 0.05273 0.99408 D36 -1.17321 0.00006 0.00000 0.04472 0.04450 -1.12871 D37 3.05877 0.00010 0.00000 0.03590 0.03487 3.09364 D38 -0.99117 0.00033 0.00000 0.06342 0.06316 -0.92801 D39 -3.10572 0.00011 0.00000 0.05548 0.05493 -3.05080 D40 1.12626 0.00015 0.00000 0.04665 0.04529 1.17155 D41 3.04416 0.00023 0.00000 0.05134 0.05147 3.09563 D42 0.92961 0.00001 0.00000 0.04340 0.04324 0.97285 D43 -1.12160 0.00004 0.00000 0.03457 0.03361 -1.08799 D44 -1.13179 -0.00007 0.00000 0.00660 0.00698 -1.12481 D45 -2.95126 -0.00003 0.00000 -0.00184 -0.00191 -2.95317 D46 0.60359 0.00004 0.00000 -0.00759 -0.00808 0.59552 D47 1.75805 -0.00004 0.00000 0.01230 0.01265 1.77070 D48 -0.06142 0.00000 0.00000 0.00385 0.00376 -0.05766 D49 -2.78976 0.00008 0.00000 -0.00189 -0.00240 -2.79216 D50 0.00303 0.00006 0.00000 -0.03375 -0.03384 -0.03081 D51 2.89768 -0.00005 0.00000 -0.03303 -0.03310 2.86458 D52 -2.88832 0.00005 0.00000 -0.03787 -0.03796 -2.92628 D53 0.00633 -0.00006 0.00000 -0.03715 -0.03723 -0.03090 D54 -0.99319 0.00012 0.00000 0.11319 0.11338 -0.87981 D55 -3.01547 0.00016 0.00000 0.11571 0.11538 -2.90009 D56 1.18830 0.00012 0.00000 0.10644 0.10631 1.29461 D57 -2.76594 -0.00010 0.00000 0.11523 0.11571 -2.65024 D58 1.49496 -0.00005 0.00000 0.11775 0.11771 1.61267 D59 -0.58446 -0.00009 0.00000 0.10848 0.10864 -0.47581 D60 0.77832 0.00002 0.00000 0.11168 0.11190 0.89021 D61 -1.24396 0.00006 0.00000 0.11420 0.11390 -1.13007 D62 2.95981 0.00002 0.00000 0.10493 0.10483 3.06464 D63 1.13144 0.00003 0.00000 0.00529 0.00486 1.13629 D64 -1.76213 0.00018 0.00000 0.00606 0.00561 -1.75652 D65 2.95328 -0.00015 0.00000 -0.00686 -0.00683 2.94645 D66 0.05971 0.00000 0.00000 -0.00608 -0.00607 0.05364 D67 -0.59363 -0.00024 0.00000 -0.02445 -0.02404 -0.61767 D68 2.79599 -0.00009 0.00000 -0.02368 -0.02328 2.77271 D69 -1.22397 -0.00002 0.00000 0.10498 0.10510 -1.11888 D70 0.95623 -0.00002 0.00000 0.11149 0.11142 1.06766 D71 2.97764 -0.00005 0.00000 0.11134 0.11180 3.08944 D72 0.54259 -0.00003 0.00000 0.12031 0.11997 0.66256 D73 2.72280 -0.00002 0.00000 0.12682 0.12629 2.84909 D74 -1.53898 -0.00006 0.00000 0.12667 0.12667 -1.41231 D75 -2.99425 -0.00002 0.00000 0.10462 0.10453 -2.88971 D76 -0.81404 -0.00002 0.00000 0.11113 0.11086 -0.70317 D77 1.20737 -0.00005 0.00000 0.11098 0.11124 1.31861 D78 0.02731 -0.00013 0.00000 -0.15594 -0.15569 -0.12838 D79 -2.14899 0.00006 0.00000 -0.15937 -0.15897 -2.30796 D80 2.09080 -0.00013 0.00000 -0.17189 -0.17212 1.91868 D81 2.20568 -0.00017 0.00000 -0.16832 -0.16847 2.03721 D82 0.02938 0.00002 0.00000 -0.17175 -0.17175 -0.14237 D83 -2.01402 -0.00017 0.00000 -0.18426 -0.18490 -2.19892 D84 -2.03123 -0.00015 0.00000 -0.17183 -0.17139 -2.20262 D85 2.07566 0.00004 0.00000 -0.17527 -0.17467 1.90099 D86 0.03226 -0.00015 0.00000 -0.18778 -0.18782 -0.15556 Item Value Threshold Converged? Maximum Force 0.001935 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.308967 0.001800 NO RMS Displacement 0.064328 0.001200 NO Predicted change in Energy=-9.525388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570467 1.165341 -0.239657 2 8 0 -2.113784 0.046950 0.390354 3 6 0 -1.619761 -1.126890 -0.173187 4 6 0 -0.538639 -0.716182 -1.098801 5 6 0 -0.510330 0.656259 -1.138873 6 1 0 -0.199735 -1.388070 -1.852842 7 1 0 -0.126835 1.270212 -1.920744 8 8 0 -2.050180 -2.201828 0.108062 9 8 0 -1.952931 2.272097 -0.016914 10 6 0 0.764677 -0.725964 1.333454 11 6 0 1.135534 -1.371094 0.198453 12 6 0 1.130672 1.340173 0.212108 13 6 0 0.741346 0.659965 1.343368 14 1 0 0.283639 -1.271116 2.121216 15 1 0 0.985147 -2.432286 0.137471 16 1 0 0.950258 2.396075 0.137127 17 1 0 0.216157 1.169473 2.126440 18 6 0 2.188367 -0.781575 -0.723880 19 1 0 2.020414 -1.108214 -1.741487 20 1 0 3.148339 -1.187624 -0.423388 21 6 0 2.249107 0.776181 -0.634071 22 1 0 2.254742 1.230364 -1.615547 23 1 0 3.174885 1.065169 -0.146062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393882 0.000000 3 C 2.293724 1.392673 0.000000 4 C 2.311477 2.298050 1.481306 0.000000 5 C 1.480420 2.298012 2.311494 1.373317 0.000000 6 H 3.316803 3.279450 2.214933 1.065302 2.187579 7 H 2.218361 3.284130 3.320976 2.188820 1.065519 8 O 3.418897 2.267319 1.191576 2.438938 3.477736 9 O 1.191974 2.267823 3.418850 3.478578 2.439431 10 C 3.391844 3.126078 2.848903 2.759455 3.106217 11 C 3.734687 3.550456 2.790950 2.216897 2.933849 12 C 2.744232 3.497241 3.714799 2.955279 2.232885 13 C 2.847077 3.071773 3.326803 3.081611 2.779969 14 H 3.866232 3.237409 2.984630 3.369362 3.869540 15 H 4.429030 3.976674 2.930207 2.606781 3.661231 16 H 2.830323 3.869220 4.371793 3.664761 2.605466 17 H 2.964870 3.114911 3.732580 3.811507 3.384293 18 C 4.260726 4.520672 3.863204 2.753435 3.085863 19 H 4.507657 4.792780 3.963683 2.667487 3.143433 20 H 5.276110 5.465920 4.775046 3.777863 4.159048 21 C 3.859553 4.540489 4.336154 3.196036 2.807793 22 H 4.065652 4.950568 4.759078 3.443696 2.863990 23 H 4.747331 5.412442 5.272047 4.227432 3.838449 6 7 8 9 10 6 H 0.000000 7 H 2.660149 0.000000 8 O 2.816291 4.457620 0.000000 9 O 4.454341 2.821873 4.476726 0.000000 10 C 3.394254 3.920372 3.406344 4.265824 0.000000 11 C 2.447661 3.614010 3.293488 4.780987 1.357187 12 C 3.671146 2.476949 4.761766 3.229480 2.379137 13 C 3.910990 3.432283 4.184311 3.421763 1.386161 14 H 4.005055 4.792106 3.219584 4.704063 1.071987 15 H 2.540803 4.379640 3.044206 5.548635 2.095357 16 H 4.427439 2.581188 5.490372 2.909915 3.348547 17 H 4.748545 4.062941 4.536055 3.242636 2.126589 18 C 2.710245 3.316998 4.546925 5.193752 2.502521 19 H 2.240487 3.209318 4.602886 5.494372 3.343390 20 H 3.645973 4.360023 5.323124 6.177204 2.996911 21 C 3.488010 2.746761 5.282345 4.502863 2.886369 22 H 3.596799 2.401383 5.769153 4.620103 3.839808 23 H 4.507720 3.754050 6.167588 5.269521 3.347570 11 12 13 14 15 11 C 0.000000 12 C 2.711306 0.000000 13 C 2.364617 1.376229 0.000000 14 H 2.105407 3.343799 2.131577 0.000000 15 H 1.073529 3.776003 3.328009 2.403263 0.000000 16 H 3.772221 1.073825 2.124320 4.222473 4.828487 17 H 3.319167 2.128414 1.071739 2.441527 4.185691 18 C 1.518778 2.548844 2.906100 3.458643 2.216870 19 H 2.148368 3.256190 3.778730 4.238325 2.520997 20 H 2.114647 3.296148 3.511215 3.832556 2.557958 21 C 2.558110 1.511623 2.489400 3.955515 3.533714 22 H 3.363154 2.148468 3.372076 4.909791 4.254403 23 H 3.195781 2.093494 2.881788 4.354088 4.136125 16 17 18 19 20 16 H 0.000000 17 H 2.449658 0.000000 18 C 3.517343 3.977502 0.000000 19 H 4.117579 4.837774 1.081862 0.000000 20 H 4.241301 4.544802 1.084766 1.736637 0.000000 21 C 2.214907 3.450795 1.561524 2.197638 2.170146 22 H 2.476374 4.261691 2.201675 2.353660 2.840145 23 H 2.607771 3.732187 2.171993 2.932878 2.269953 21 22 23 21 C 0.000000 22 H 1.081485 0.000000 23 H 1.085694 1.741648 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431219 -1.168257 -0.225726 2 8 0 1.999610 -0.035363 0.354265 3 6 0 1.478481 1.124944 -0.212875 4 6 0 0.358145 0.692290 -1.080010 5 6 0 0.331039 -0.680736 -1.088032 6 1 0 -0.015411 1.346672 -1.833076 7 1 0 -0.085531 -1.312548 -1.838108 8 8 0 1.918667 2.206428 0.024787 9 8 0 1.825597 -2.269285 0.004503 10 6 0 -0.835710 0.755220 1.407025 11 6 0 -1.258076 1.374252 0.275494 12 6 0 -1.246768 -1.336016 0.349643 13 6 0 -0.808975 -0.630109 1.446929 14 1 0 -0.321284 1.318493 2.160183 15 1 0 -1.112837 2.433980 0.184124 16 1 0 -1.067593 -2.393126 0.290374 17 1 0 -0.248376 -1.121283 2.217060 18 6 0 -2.349620 0.762939 -0.585618 19 1 0 -2.227802 1.066822 -1.616754 20 1 0 -3.296149 1.174528 -0.251858 21 6 0 -2.402948 -0.792474 -0.458326 22 1 0 -2.451256 -1.268604 -1.428159 23 1 0 -3.305477 -1.071493 0.076763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2403551 0.8955971 0.6731041 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.4507255789 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.88D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.009205 0.000790 0.006796 Ang= 1.31 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609644092 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0018 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 -0.000861593 -0.000068055 -0.000151244 2 8 -0.000234979 0.000072775 0.000686591 3 6 -0.000308071 0.000414140 -0.000373135 4 6 -0.000280607 0.000141963 -0.000185652 5 6 0.001472108 -0.000292222 0.001978720 6 1 0.000271392 0.000526341 -0.000117162 7 1 0.000271255 -0.000586700 -0.000170450 8 8 0.000468949 -0.000477393 0.000153871 9 8 0.000522118 0.000194797 -0.000309202 10 6 -0.003402432 0.000977708 0.012422072 11 6 0.003944323 -0.008482326 -0.013747106 12 6 -0.004122933 -0.001520105 0.003802878 13 6 -0.000270885 0.010786984 -0.001158035 14 1 -0.000761024 0.000490152 0.000390910 15 1 0.000464794 -0.000689839 -0.001363160 16 1 -0.000100193 -0.000062201 0.001289091 17 1 0.000108117 0.001001400 0.000004606 18 6 0.001086197 0.000382589 -0.001767997 19 1 0.000747413 0.000327089 -0.000057596 20 1 -0.000090213 0.000228348 0.000746518 21 6 0.000850087 -0.001660209 -0.000523197 22 1 -0.000068236 -0.001107306 -0.000618075 23 1 0.000294411 -0.000597932 -0.000933247 ------------------------------------------------------------------- Cartesian Forces: Max 0.013747106 RMS 0.003005320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015576034 RMS 0.001601660 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 25 31 32 35 39 40 41 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05429 -0.00078 0.00143 0.01116 0.01446 Eigenvalues --- 0.01830 0.01871 0.02185 0.02249 0.02326 Eigenvalues --- 0.02750 0.03026 0.03459 0.03504 0.04343 Eigenvalues --- 0.04868 0.05003 0.05045 0.05433 0.06554 Eigenvalues --- 0.07034 0.07079 0.07368 0.07820 0.08257 Eigenvalues --- 0.08753 0.09008 0.09535 0.10851 0.10980 Eigenvalues --- 0.11241 0.12708 0.12841 0.14411 0.15431 Eigenvalues --- 0.15922 0.20327 0.20785 0.24553 0.24662 Eigenvalues --- 0.24999 0.26010 0.29250 0.29457 0.31329 Eigenvalues --- 0.33997 0.35506 0.35512 0.35764 0.35781 Eigenvalues --- 0.35807 0.35835 0.35996 0.36056 0.36777 Eigenvalues --- 0.37110 0.37762 0.41956 0.44033 0.58511 Eigenvalues --- 0.61888 1.10352 1.117761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R12 D18 R13 1 0.57703 0.53708 -0.18053 -0.14299 0.13757 D7 D46 D72 R7 D20 1 0.13253 -0.12750 -0.12729 -0.12659 0.12379 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06947 0.00012 -0.00265 -0.05429 2 R2 -0.00063 0.01200 -0.00026 -0.00078 3 R3 -0.00021 -0.00811 0.00086 0.00143 4 R4 0.07016 0.00483 -0.00015 0.01116 5 R5 0.00040 0.01070 0.00002 0.01446 6 R6 -0.00018 -0.00833 0.00007 0.01830 7 R7 0.00147 -0.12659 0.00006 0.01871 8 R8 0.00135 -0.00167 -0.00025 0.02185 9 R9 -0.42163 0.57703 0.00039 0.02249 10 R10 0.00133 -0.00235 0.00030 0.02326 11 R11 -0.40729 0.53708 -0.00031 0.02750 12 R12 0.01226 -0.18053 -0.00027 0.03026 13 R13 -0.25126 0.13757 -0.00047 0.03459 14 R14 -0.00008 -0.00022 -0.00020 0.03504 15 R15 0.00051 -0.00242 -0.00014 0.04343 16 R16 -0.01664 -0.00386 0.00037 0.04868 17 R17 0.01039 -0.09113 0.00047 0.05003 18 R18 0.00049 0.00073 0.00008 0.05045 19 R19 -0.01923 -0.01486 0.00014 0.05433 20 R20 -0.00006 0.00068 -0.00056 0.06554 21 R21 0.00018 0.00207 0.00027 0.07034 22 R22 -0.00026 -0.00064 -0.00026 0.07079 23 R23 -0.07185 0.02220 -0.00035 0.07368 24 R24 0.00021 0.00114 0.00054 0.07820 25 R25 -0.00034 -0.00242 -0.00059 0.08257 26 A1 -0.07509 0.00701 -0.00067 0.08753 27 A2 0.06451 -0.00650 -0.00060 0.09008 28 A3 0.00965 -0.00027 0.00008 0.09535 29 A4 0.04415 -0.02978 0.00018 0.10851 30 A5 -0.07327 0.00326 -0.00050 0.10980 31 A6 0.06367 -0.00757 -0.00002 0.11241 32 A7 0.00904 0.00431 0.00019 0.12708 33 A8 0.03159 0.01810 0.00093 0.12841 34 A9 -0.13984 0.00465 -0.00109 0.14411 35 A10 0.04463 -0.06013 0.00017 0.15431 36 A11 0.06394 0.03389 0.00006 0.15922 37 A12 0.02479 -0.01510 0.00146 0.20327 38 A13 0.01592 -0.05618 -0.00247 0.20785 39 A14 0.03591 0.01164 -0.00013 0.24553 40 A15 -0.14186 0.00422 -0.00085 0.24662 41 A16 0.03702 -0.05864 -0.00014 0.24999 42 A17 0.06338 0.03360 0.00064 0.26010 43 A18 0.04142 -0.01396 0.00229 0.29250 44 A19 0.00525 -0.04960 0.00223 0.29457 45 A20 0.05720 0.01868 -0.00422 0.31329 46 A21 -0.00920 0.00360 0.00514 0.33997 47 A22 -0.05025 -0.01632 -0.00124 0.35506 48 A23 0.01926 -0.04389 -0.00098 0.35512 49 A24 0.03353 -0.01533 -0.00413 0.35764 50 A25 0.03377 -0.05720 -0.00081 0.35781 51 A26 0.05935 0.00295 0.00093 0.35807 52 A27 -0.12915 0.03635 -0.00231 0.35835 53 A28 0.03405 0.00728 0.00160 0.35996 54 A29 0.01280 -0.04134 0.00141 0.36056 55 A30 0.05020 -0.01646 -0.00950 0.36777 56 A31 0.02393 -0.05509 0.00050 0.37110 57 A32 0.05816 0.01312 0.01437 0.37762 58 A33 -0.12880 0.02563 -0.00117 0.41956 59 A34 0.03412 0.00780 -0.00017 0.44033 60 A35 0.05706 0.02047 -0.00019 0.58511 61 A36 -0.04956 -0.02707 0.00195 0.61888 62 A37 -0.01007 0.01402 0.00024 1.10352 63 A38 0.01962 0.01202 0.00007 1.11776 64 A39 0.01353 -0.02750 0.000001000.00000 65 A40 0.02080 0.02151 0.000001000.00000 66 A41 -0.00075 0.00328 0.000001000.00000 67 A42 -0.04184 0.00104 0.000001000.00000 68 A43 -0.01103 -0.01283 0.000001000.00000 69 A44 0.01837 0.00891 0.000001000.00000 70 A45 0.01690 0.00872 0.000001000.00000 71 A46 0.01852 -0.01006 0.000001000.00000 72 A47 -0.03948 0.00591 0.000001000.00000 73 A48 -0.01167 -0.01279 0.000001000.00000 74 A49 -0.00122 -0.00259 0.000001000.00000 75 D1 -0.21647 0.05767 0.000001000.00000 76 D2 -0.11483 0.03203 0.000001000.00000 77 D3 0.12654 -0.02249 0.000001000.00000 78 D4 0.04515 0.10365 0.000001000.00000 79 D5 0.06251 0.01189 0.000001000.00000 80 D6 0.01224 0.00639 0.000001000.00000 81 D7 -0.06915 0.13253 0.000001000.00000 82 D8 -0.05178 0.04077 0.000001000.00000 83 D9 0.21664 -0.06661 0.000001000.00000 84 D10 0.11479 -0.06626 0.000001000.00000 85 D11 -0.12668 0.04655 0.000001000.00000 86 D12 -0.04916 -0.08843 0.000001000.00000 87 D13 -0.07536 0.01123 0.000001000.00000 88 D14 -0.01231 0.04621 0.000001000.00000 89 D15 0.06520 -0.08877 0.000001000.00000 90 D16 0.03900 0.01089 0.000001000.00000 91 D17 0.00006 -0.01449 0.000001000.00000 92 D18 0.14690 -0.14299 0.000001000.00000 93 D19 0.07093 -0.08101 0.000001000.00000 94 D20 -0.14588 0.12379 0.000001000.00000 95 D21 0.00095 -0.00472 0.000001000.00000 96 D22 -0.07502 0.05726 0.000001000.00000 97 D23 -0.07233 0.05200 0.000001000.00000 98 D24 0.07450 -0.07651 0.000001000.00000 99 D25 -0.00147 -0.01453 0.000001000.00000 100 D26 -0.14238 0.04163 0.000001000.00000 101 D27 -0.06654 0.02905 0.000001000.00000 102 D28 -0.02020 0.02276 0.000001000.00000 103 D29 -0.08612 0.03512 0.000001000.00000 104 D30 -0.01028 0.02253 0.000001000.00000 105 D31 0.03606 0.01625 0.000001000.00000 106 D32 -0.00549 0.04608 0.000001000.00000 107 D33 0.07036 0.03349 0.000001000.00000 108 D34 0.11669 0.02721 0.000001000.00000 109 D35 0.14092 0.01658 0.000001000.00000 110 D36 0.06488 0.01720 0.000001000.00000 111 D37 0.01620 0.02333 0.000001000.00000 112 D38 0.08223 0.02766 0.000001000.00000 113 D39 0.00619 0.02829 0.000001000.00000 114 D40 -0.04250 0.03442 0.000001000.00000 115 D41 0.00040 0.01559 0.000001000.00000 116 D42 -0.07565 0.01622 0.000001000.00000 117 D43 -0.12433 0.02235 0.000001000.00000 118 D44 0.06671 -0.04062 0.000001000.00000 119 D45 -0.00171 0.00299 0.000001000.00000 120 D46 0.08846 -0.12750 0.000001000.00000 121 D47 0.04938 -0.01576 0.000001000.00000 122 D48 -0.01903 0.02785 0.000001000.00000 123 D49 0.07114 -0.10263 0.000001000.00000 124 D50 0.00314 0.00766 0.000001000.00000 125 D51 -0.00981 0.04302 0.000001000.00000 126 D52 0.01458 -0.02007 0.000001000.00000 127 D53 0.00163 0.01530 0.000001000.00000 128 D54 -0.02614 -0.00102 0.000001000.00000 129 D55 -0.04319 0.00418 0.000001000.00000 130 D56 -0.05076 0.02511 0.000001000.00000 131 D57 -0.04711 0.07978 0.000001000.00000 132 D58 -0.06417 0.08498 0.000001000.00000 133 D59 -0.07174 0.10591 0.000001000.00000 134 D60 0.03452 -0.04691 0.000001000.00000 135 D61 0.01747 -0.04171 0.000001000.00000 136 D62 0.00990 -0.02078 0.000001000.00000 137 D63 -0.08327 0.03471 0.000001000.00000 138 D64 -0.06462 0.00488 0.000001000.00000 139 D65 0.00066 -0.00681 0.000001000.00000 140 D66 0.01931 -0.03663 0.000001000.00000 141 D67 -0.08731 0.11725 0.000001000.00000 142 D68 -0.06866 0.08742 0.000001000.00000 143 D69 0.05837 -0.05232 0.000001000.00000 144 D70 0.03319 -0.03117 0.000001000.00000 145 D71 0.05076 -0.03547 0.000001000.00000 146 D72 0.06001 -0.12729 0.000001000.00000 147 D73 0.03483 -0.10614 0.000001000.00000 148 D74 0.05240 -0.11044 0.000001000.00000 149 D75 -0.01826 -0.00560 0.000001000.00000 150 D76 -0.04344 0.01555 0.000001000.00000 151 D77 -0.02587 0.01125 0.000001000.00000 152 D78 0.00234 0.00550 0.000001000.00000 153 D79 -0.00365 -0.01738 0.000001000.00000 154 D80 0.02871 -0.00969 0.000001000.00000 155 D81 0.01192 0.03809 0.000001000.00000 156 D82 0.00593 0.01521 0.000001000.00000 157 D83 0.03829 0.02290 0.000001000.00000 158 D84 -0.02005 0.03488 0.000001000.00000 159 D85 -0.02604 0.01201 0.000001000.00000 160 D86 0.00632 0.01969 0.000001000.00000 RFO step: Lambda0=1.293135277D-04 Lambda=-1.51657673D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09245574 RMS(Int)= 0.00308509 Iteration 2 RMS(Cart)= 0.00438630 RMS(Int)= 0.00106908 Iteration 3 RMS(Cart)= 0.00000598 RMS(Int)= 0.00106908 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63405 0.00070 0.00000 -0.00723 -0.00733 2.62672 R2 2.79759 -0.00013 0.00000 0.00543 0.00528 2.80287 R3 2.25250 -0.00004 0.00000 -0.00134 -0.00134 2.25116 R4 2.63177 0.00098 0.00000 0.00917 0.00926 2.64103 R5 2.79926 0.00001 0.00000 -0.01596 -0.01581 2.78345 R6 2.25175 0.00030 0.00000 -0.00038 -0.00038 2.25137 R7 2.59519 -0.00052 0.00000 -0.03755 -0.03768 2.55751 R8 2.01313 -0.00016 0.00000 -0.00513 -0.00513 2.00800 R9 4.18933 -0.00068 0.00000 0.16560 0.16555 4.35488 R10 2.01354 -0.00012 0.00000 0.00066 0.00066 2.01420 R11 4.21954 -0.00055 0.00000 0.02256 0.02246 4.24200 R12 2.56471 0.01558 0.00000 0.05878 0.05831 2.62302 R13 2.61946 0.00636 0.00000 0.04965 0.04917 2.66864 R14 2.02576 0.00038 0.00000 0.00126 0.00126 2.02702 R15 2.02868 0.00069 0.00000 0.00260 0.00260 2.03127 R16 2.87007 0.00025 0.00000 -0.00751 -0.00698 2.86310 R17 2.60070 -0.00360 0.00000 -0.03057 -0.03054 2.57015 R18 2.02923 -0.00013 0.00000 -0.00021 -0.00021 2.02903 R19 2.85655 0.00474 0.00000 0.01668 0.01670 2.87325 R20 2.02529 0.00043 0.00000 0.00197 0.00197 2.02726 R21 2.04442 -0.00016 0.00000 -0.00180 -0.00180 2.04262 R22 2.04991 0.00004 0.00000 -0.00136 -0.00136 2.04855 R23 2.95085 -0.00051 0.00000 0.01366 0.01428 2.96514 R24 2.04371 0.00010 0.00000 0.00195 0.00195 2.04566 R25 2.05166 -0.00033 0.00000 -0.00187 -0.00187 2.04979 A1 1.85225 -0.00032 0.00000 -0.00502 -0.00557 1.84669 A2 2.13585 0.00086 0.00000 0.01003 0.01010 2.14596 A3 2.29504 -0.00054 0.00000 -0.00523 -0.00508 2.28996 A4 1.93384 -0.00038 0.00000 0.00129 0.00148 1.93532 A5 1.85256 0.00012 0.00000 -0.01139 -0.01145 1.84111 A6 2.13734 0.00041 0.00000 0.00277 0.00274 2.14008 A7 2.29327 -0.00052 0.00000 0.00872 0.00865 2.30192 A8 1.88637 -0.00020 0.00000 0.01641 0.01600 1.90237 A9 2.09394 0.00051 0.00000 0.01612 0.01493 2.10887 A10 1.67459 0.00062 0.00000 -0.05085 -0.04819 1.62640 A11 2.21816 -0.00023 0.00000 -0.00337 -0.00414 2.21402 A12 1.87207 0.00013 0.00000 -0.01025 -0.01432 1.85775 A13 1.55842 -0.00072 0.00000 -0.00821 -0.00663 1.55179 A14 1.88722 0.00072 0.00000 0.00023 0.00049 1.88771 A15 2.10053 0.00048 0.00000 -0.00651 -0.00651 2.09402 A16 1.62427 -0.00111 0.00000 0.03712 0.03831 1.66258 A17 2.22014 -0.00139 0.00000 -0.00174 -0.00201 2.21813 A18 1.87926 0.00154 0.00000 0.02429 0.02000 1.89925 A19 1.57377 0.00003 0.00000 -0.03579 -0.03352 1.54025 A20 2.07813 -0.00192 0.00000 0.00699 0.00646 2.08458 A21 2.08914 0.00166 0.00000 0.00906 0.00923 2.09837 A22 2.08938 0.00017 0.00000 -0.01628 -0.01612 2.07326 A23 1.71387 -0.00123 0.00000 0.00753 0.00619 1.72006 A24 1.72439 0.00042 0.00000 -0.00913 -0.00713 1.71726 A25 1.62429 0.00038 0.00000 -0.05663 -0.05751 1.56678 A26 2.07043 0.00114 0.00000 0.00814 0.00752 2.07795 A27 2.10922 -0.00072 0.00000 0.00291 0.00267 2.11189 A28 2.03343 -0.00025 0.00000 0.01170 0.01084 2.04426 A29 1.70929 0.00150 0.00000 -0.01477 -0.01505 1.69424 A30 1.70667 0.00082 0.00000 -0.02603 -0.02422 1.68245 A31 1.66172 -0.00224 0.00000 0.03301 0.03063 1.69235 A32 2.08964 -0.00229 0.00000 -0.00382 -0.00488 2.08476 A33 2.07721 0.00164 0.00000 0.00186 0.00250 2.07970 A34 2.03991 0.00062 0.00000 0.00556 0.00616 2.04607 A35 2.07548 -0.00076 0.00000 -0.01212 -0.01211 2.06337 A36 2.08151 0.00129 0.00000 0.00447 0.00398 2.08549 A37 2.09932 -0.00054 0.00000 0.00270 0.00274 2.10206 A38 1.92454 0.00023 0.00000 -0.00163 -0.00147 1.92307 A39 1.87543 0.00039 0.00000 0.00725 0.00702 1.88245 A40 1.95979 -0.00054 0.00000 -0.01164 -0.01164 1.94814 A41 1.85973 0.00000 0.00000 -0.00101 -0.00099 1.85874 A42 1.94049 -0.00023 0.00000 -0.00539 -0.00645 1.93404 A43 1.89976 0.00020 0.00000 0.01375 0.01477 1.91452 A44 1.95586 0.00236 0.00000 0.02168 0.02043 1.97629 A45 1.93391 0.00038 0.00000 -0.00179 -0.00151 1.93239 A46 1.85457 -0.00060 0.00000 -0.01164 -0.01110 1.84347 A47 1.94653 -0.00221 0.00000 -0.01440 -0.01454 1.93199 A48 1.90134 -0.00035 0.00000 0.00179 0.00273 1.90407 A49 1.86680 0.00040 0.00000 0.00379 0.00356 1.87035 D1 -0.14749 -0.00044 0.00000 0.02016 0.02101 -0.12649 D2 3.00256 -0.00038 0.00000 0.04398 0.04554 3.04810 D3 0.08711 0.00057 0.00000 -0.03494 -0.03530 0.05181 D4 2.84970 -0.00021 0.00000 -0.05429 -0.05420 2.79551 D5 -1.82788 -0.00079 0.00000 -0.07451 -0.07131 -1.89919 D6 -3.06402 0.00053 0.00000 -0.06170 -0.06256 -3.12659 D7 -0.30143 -0.00026 0.00000 -0.08104 -0.08146 -0.38289 D8 1.30417 -0.00084 0.00000 -0.10126 -0.09858 1.20560 D9 0.14819 0.00023 0.00000 0.00102 -0.00021 0.14799 D10 -2.99846 0.00014 0.00000 0.01840 0.01661 -2.98185 D11 -0.08912 0.00012 0.00000 -0.02390 -0.02324 -0.11237 D12 -2.82971 0.00004 0.00000 -0.08784 -0.08856 -2.91827 D13 1.83695 0.00045 0.00000 -0.05081 -0.05389 1.78306 D14 3.05816 0.00022 0.00000 -0.04341 -0.04224 3.01592 D15 0.31758 0.00014 0.00000 -0.10736 -0.10756 0.21002 D16 -1.29895 0.00054 0.00000 -0.07032 -0.07288 -1.37183 D17 0.00118 -0.00042 0.00000 0.03627 0.03627 0.03744 D18 -2.72796 -0.00014 0.00000 0.05861 0.05809 -2.66986 D19 1.73607 -0.00080 0.00000 0.08719 0.08751 1.82358 D20 2.70501 -0.00012 0.00000 0.11240 0.11270 2.81771 D21 -0.02412 0.00016 0.00000 0.13474 0.13452 0.11040 D22 -1.84328 -0.00049 0.00000 0.16332 0.16394 -1.67934 D23 -1.78691 -0.00109 0.00000 0.09105 0.08995 -1.69696 D24 1.76714 -0.00081 0.00000 0.11340 0.11177 1.87891 D25 -0.05202 -0.00146 0.00000 0.14197 0.14119 0.08917 D26 -0.90900 -0.00036 0.00000 -0.14393 -0.14373 -1.05274 D27 1.19945 0.00061 0.00000 -0.13579 -0.13611 1.06334 D28 -3.03432 0.00049 0.00000 -0.13657 -0.13637 3.11249 D29 1.02913 -0.00031 0.00000 -0.14767 -0.14670 0.88243 D30 3.13758 0.00065 0.00000 -0.13953 -0.13907 2.99850 D31 -1.09619 0.00053 0.00000 -0.14032 -0.13934 -1.23553 D32 -3.00462 -0.00081 0.00000 -0.15688 -0.15679 3.12178 D33 -0.89617 0.00015 0.00000 -0.14875 -0.14916 -1.04533 D34 1.15325 0.00003 0.00000 -0.14953 -0.14943 1.00382 D35 0.99408 -0.00183 0.00000 -0.13614 -0.13600 0.85808 D36 -1.12871 -0.00002 0.00000 -0.12207 -0.12201 -1.25072 D37 3.09364 -0.00035 0.00000 -0.12990 -0.12986 2.96378 D38 -0.92801 -0.00246 0.00000 -0.15393 -0.15512 -1.08313 D39 -3.05080 -0.00066 0.00000 -0.13987 -0.14113 3.09126 D40 1.17155 -0.00098 0.00000 -0.14769 -0.14897 1.02258 D41 3.09563 -0.00138 0.00000 -0.14365 -0.14407 2.95156 D42 0.97285 0.00042 0.00000 -0.12959 -0.13009 0.84276 D43 -1.08799 0.00010 0.00000 -0.13742 -0.13793 -1.22592 D44 -1.12481 0.00038 0.00000 0.03979 0.04184 -1.08297 D45 -2.95317 0.00029 0.00000 0.04361 0.04426 -2.90891 D46 0.59552 -0.00011 0.00000 -0.02211 -0.02195 0.57357 D47 1.77070 -0.00002 0.00000 0.03646 0.03755 1.80825 D48 -0.05766 -0.00010 0.00000 0.04027 0.03997 -0.01769 D49 -2.79216 -0.00051 0.00000 -0.02545 -0.02624 -2.81840 D50 -0.03081 0.00013 0.00000 -0.00515 -0.00570 -0.03651 D51 2.86458 0.00002 0.00000 -0.02707 -0.02836 2.83622 D52 -2.92628 0.00031 0.00000 -0.00544 -0.00505 -2.93133 D53 -0.03090 0.00020 0.00000 -0.02736 -0.02771 -0.05861 D54 -0.87981 -0.00055 0.00000 0.04517 0.04364 -0.83618 D55 -2.90009 -0.00088 0.00000 0.04315 0.04164 -2.85845 D56 1.29461 -0.00107 0.00000 0.02839 0.02585 1.32046 D57 -2.65024 0.00079 0.00000 0.07091 0.07134 -2.57890 D58 1.61267 0.00046 0.00000 0.06890 0.06935 1.68201 D59 -0.47581 0.00027 0.00000 0.05414 0.05355 -0.42226 D60 0.89021 0.00008 0.00000 0.00726 0.00705 0.89726 D61 -1.13007 -0.00025 0.00000 0.00525 0.00505 -1.12501 D62 3.06464 -0.00044 0.00000 -0.00952 -0.01074 3.05390 D63 1.13629 -0.00073 0.00000 0.04114 0.03813 1.17442 D64 -1.75652 -0.00089 0.00000 0.06306 0.06086 -1.69566 D65 2.94645 0.00052 0.00000 0.00001 -0.00091 2.94554 D66 0.05364 0.00037 0.00000 0.02193 0.02183 0.07547 D67 -0.61767 0.00060 0.00000 0.01079 0.01060 -0.60707 D68 2.77271 0.00044 0.00000 0.03271 0.03333 2.80604 D69 -1.11888 0.00055 0.00000 0.02904 0.03089 -1.08799 D70 1.06766 -0.00029 0.00000 0.02504 0.02595 1.09361 D71 3.08944 0.00003 0.00000 0.02206 0.02320 3.11264 D72 0.66256 0.00133 0.00000 0.03163 0.03203 0.69459 D73 2.84909 0.00048 0.00000 0.02763 0.02709 2.87619 D74 -1.41231 0.00081 0.00000 0.02465 0.02434 -1.38797 D75 -2.88971 0.00070 0.00000 0.03989 0.04067 -2.84904 D76 -0.70317 -0.00015 0.00000 0.03589 0.03573 -0.66744 D77 1.31861 0.00018 0.00000 0.03291 0.03298 1.35159 D78 -0.12838 0.00079 0.00000 -0.04447 -0.04497 -0.17335 D79 -2.30796 0.00019 0.00000 -0.04758 -0.04721 -2.35517 D80 1.91868 0.00124 0.00000 -0.04477 -0.04464 1.87404 D81 2.03721 0.00052 0.00000 -0.05936 -0.06014 1.97706 D82 -0.14237 -0.00008 0.00000 -0.06247 -0.06239 -0.20476 D83 -2.19892 0.00097 0.00000 -0.05967 -0.05981 -2.25873 D84 -2.20262 0.00051 0.00000 -0.05535 -0.05613 -2.25876 D85 1.90099 -0.00009 0.00000 -0.05846 -0.05838 1.84261 D86 -0.15556 0.00095 0.00000 -0.05565 -0.05580 -0.21137 Item Value Threshold Converged? Maximum Force 0.015576 0.000450 NO RMS Force 0.001602 0.000300 NO Maximum Displacement 0.454482 0.001800 NO RMS Displacement 0.092553 0.001200 NO Predicted change in Energy=-1.130878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.604444 1.095564 -0.141774 2 8 0 -2.126747 -0.084524 0.374654 3 6 0 -1.605427 -1.195074 -0.294759 4 6 0 -0.537013 -0.666835 -1.160211 5 6 0 -0.549162 0.685140 -1.099824 6 1 0 -0.110363 -1.266753 -1.926478 7 1 0 -0.217957 1.365109 -1.850835 8 8 0 -2.025247 -2.298151 -0.132439 9 8 0 -1.971094 2.173898 0.207333 10 6 0 0.769980 -0.643004 1.385365 11 6 0 1.136796 -1.368164 0.260087 12 6 0 1.165538 1.368363 0.177675 13 6 0 0.765042 0.768104 1.330529 14 1 0 0.278016 -1.129849 2.204843 15 1 0 0.935497 -2.423641 0.230660 16 1 0 1.000868 2.421159 0.045877 17 1 0 0.227021 1.323608 2.074039 18 6 0 2.173229 -0.835279 -0.708069 19 1 0 1.949340 -1.164951 -1.712835 20 1 0 3.129364 -1.273810 -0.446062 21 6 0 2.273748 0.729271 -0.644049 22 1 0 2.304118 1.151741 -1.640262 23 1 0 3.199521 1.005488 -0.150865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390002 0.000000 3 C 2.295742 1.397573 0.000000 4 C 2.298407 2.285204 1.472940 0.000000 5 C 1.483215 2.292432 2.301962 1.353378 0.000000 6 H 3.316322 3.280043 2.214240 1.062589 2.164669 7 H 2.217180 3.270737 3.301664 2.169691 1.065867 8 O 3.419717 2.273234 1.191375 2.435641 3.466221 9 O 1.191265 2.269955 3.425753 3.463601 2.438637 10 C 3.315518 3.118407 2.961445 2.861600 3.111313 11 C 3.707538 3.508785 2.803141 2.304505 2.984605 12 C 2.801654 3.604001 3.804294 2.971642 2.244770 13 C 2.808802 3.162770 3.480626 3.155659 2.764169 14 H 3.742022 3.197684 3.130436 3.493171 3.859952 15 H 4.356009 3.856105 2.870843 2.681263 3.693091 16 H 2.929175 4.021009 4.470565 3.654509 2.594028 17 H 2.883763 3.226603 3.913161 3.873756 3.329190 18 C 4.280147 4.497301 3.818183 2.752856 3.142699 19 H 4.495280 4.705255 3.827299 2.595277 3.168775 20 H 5.302401 5.451117 4.737862 3.784276 4.218583 21 C 3.927699 4.589594 4.344319 3.180552 2.859807 22 H 4.186344 5.022032 4.754204 3.407300 2.941257 23 H 4.804818 5.461999 5.286843 4.216293 3.880176 6 7 8 9 10 6 H 0.000000 7 H 2.635147 0.000000 8 O 2.819421 4.431552 0.000000 9 O 4.455732 2.821999 4.485265 0.000000 10 C 3.483155 3.934658 3.585601 4.103192 0.000000 11 C 2.519277 3.709734 3.319257 4.712533 1.388042 12 C 3.605444 2.455387 4.870380 3.238553 2.379198 13 C 3.938918 3.382866 4.396352 3.274793 1.412182 14 H 4.151794 4.787414 3.483223 4.468030 1.072655 15 H 2.661852 4.474115 2.985564 5.439318 2.128710 16 H 4.327322 2.489637 5.609015 2.986597 3.352109 17 H 4.777859 3.950236 4.801916 3.006541 2.153286 18 C 2.624020 3.444618 4.483140 5.202741 2.527558 19 H 2.073255 3.334280 4.424832 5.495886 3.355915 20 H 3.561954 4.487966 5.264755 6.190984 3.052661 21 C 3.363439 2.840636 5.282839 4.564042 2.874540 22 H 3.429395 2.539829 5.737480 4.768212 3.837853 23 H 4.389899 3.833847 6.181632 5.313073 3.313639 11 12 13 14 15 11 C 0.000000 12 C 2.737919 0.000000 13 C 2.418199 1.360066 0.000000 14 H 2.139246 3.337390 2.145657 0.000000 15 H 1.074904 3.799345 3.380237 2.450220 0.000000 16 H 3.797806 1.073715 2.106783 4.218211 4.848763 17 H 3.371016 2.116368 1.072781 2.457471 4.235783 18 C 1.515087 2.579927 2.951222 3.487644 2.221731 19 H 2.143350 3.256694 3.794908 4.259432 2.527717 20 H 2.116100 3.350633 3.593843 3.895922 2.567706 21 C 2.551344 1.520460 2.485289 3.944041 3.535094 22 H 3.365099 2.155965 3.367719 4.908724 4.261083 23 H 3.171426 2.092057 2.859645 4.317895 4.126778 16 17 18 19 20 16 H 0.000000 17 H 2.432467 0.000000 18 C 3.542210 4.023511 0.000000 19 H 4.105222 4.847652 1.080909 0.000000 20 H 4.292469 4.639082 1.084044 1.734653 0.000000 21 C 2.226815 3.454031 1.569082 2.199005 2.187147 22 H 2.480513 4.259096 2.198718 2.344823 2.826737 23 H 2.622385 3.726547 2.179948 2.951865 2.299405 21 22 23 21 C 0.000000 22 H 1.082517 0.000000 23 H 1.084704 1.743972 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413597 -1.170549 -0.239263 2 8 0 2.008579 -0.065907 0.358958 3 6 0 1.520508 1.122211 -0.191834 4 6 0 0.400734 0.721946 -1.060998 5 6 0 0.349388 -0.629204 -1.119224 6 1 0 -0.020617 1.406283 -1.756154 7 1 0 -0.038105 -1.224059 -1.914252 8 8 0 1.998160 2.186324 0.050836 9 8 0 1.738602 -2.291148 0.001033 10 6 0 -0.824030 0.531476 1.518233 11 6 0 -1.191039 1.369598 0.474433 12 6 0 -1.354739 -1.344664 0.154771 13 6 0 -0.889112 -0.867952 1.340400 14 1 0 -0.283208 0.920794 2.358787 15 1 0 -0.939960 2.413292 0.529933 16 1 0 -1.245478 -2.387978 -0.074187 17 1 0 -0.355154 -1.511129 2.012761 18 6 0 -2.282387 0.972379 -0.498535 19 1 0 -2.074971 1.379478 -1.478133 20 1 0 -3.207345 1.428842 -0.165002 21 6 0 -2.456378 -0.585496 -0.567624 22 1 0 -2.538906 -0.916011 -1.595141 23 1 0 -3.378229 -0.862125 -0.067374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2288994 0.8864418 0.6677542 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.2545186707 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.01D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999038 -0.039741 0.004203 0.018043 Ang= -5.03 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.607534010 A.U. after 16 cycles NFock= 16 Conv=0.50D-08 -V/T= 2.0020 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 0.002615842 -0.001452477 0.002850729 2 8 -0.003724239 -0.000054028 0.002703950 3 6 -0.000618574 0.002192667 0.002110199 4 6 -0.001708318 -0.006552596 -0.003431589 5 6 -0.004261461 0.007611877 -0.007527897 6 1 -0.000897302 -0.001013151 -0.000191491 7 1 0.003362922 -0.000051318 0.001233922 8 8 0.000982593 0.000382459 0.000907049 9 8 -0.001969319 0.000078206 -0.001381949 10 6 0.005067101 -0.008494719 -0.017030424 11 6 -0.004272444 0.011307088 0.022349054 12 6 0.005756398 0.003245483 0.001351622 13 6 -0.002590797 -0.009925472 -0.000938203 14 1 -0.000814776 -0.001070397 -0.001738333 15 1 0.000871198 0.000615521 0.000371784 16 1 0.001131409 0.000260551 0.000082763 17 1 0.000942183 -0.000769074 0.000268415 18 6 -0.001983631 0.005022110 -0.000233082 19 1 0.002612757 -0.000034981 -0.000138724 20 1 0.001030542 0.002021862 0.001565203 21 6 -0.002312523 -0.001784198 -0.002225412 22 1 -0.000118984 -0.000502244 0.000107136 23 1 0.000899421 -0.001033168 -0.001064719 ------------------------------------------------------------------- Cartesian Forces: Max 0.022349054 RMS 0.004686150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023118765 RMS 0.002341556 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05649 0.00085 0.00416 0.01116 0.01461 Eigenvalues --- 0.01836 0.01902 0.02179 0.02195 0.02306 Eigenvalues --- 0.02746 0.03012 0.03505 0.03539 0.04376 Eigenvalues --- 0.04854 0.04999 0.05035 0.05425 0.06513 Eigenvalues --- 0.07098 0.07143 0.07411 0.07951 0.08281 Eigenvalues --- 0.08808 0.08948 0.09680 0.10812 0.11082 Eigenvalues --- 0.11305 0.12677 0.12897 0.14433 0.15369 Eigenvalues --- 0.15889 0.20365 0.20783 0.24544 0.24678 Eigenvalues --- 0.24986 0.26044 0.29284 0.29465 0.31415 Eigenvalues --- 0.34133 0.35508 0.35514 0.35780 0.35795 Eigenvalues --- 0.35808 0.35857 0.36001 0.36062 0.36949 Eigenvalues --- 0.37111 0.38475 0.41975 0.44031 0.58519 Eigenvalues --- 0.61870 1.10353 1.117761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R12 D20 R13 1 0.59577 0.52561 -0.18232 0.14362 0.13914 D46 D18 R7 D72 D67 1 -0.13086 -0.12722 -0.12717 -0.12224 0.11649 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07366 -0.00192 0.00806 -0.05649 2 R2 0.00016 0.01384 0.00036 0.00085 3 R3 -0.00008 -0.00813 0.00363 0.00416 4 R4 0.07052 0.00666 0.00017 0.01116 5 R5 -0.00280 0.00963 -0.00176 0.01461 6 R6 -0.00009 -0.00834 0.00102 0.01836 7 R7 -0.00434 -0.12717 0.00163 0.01902 8 R8 0.00082 -0.00243 -0.00124 0.02179 9 R9 -0.41298 0.59577 -0.00050 0.02195 10 R10 0.00068 -0.00194 0.00008 0.02306 11 R11 -0.39295 0.52561 -0.00038 0.02746 12 R12 0.00672 -0.18232 0.00087 0.03012 13 R13 -0.25841 0.13914 0.00214 0.03505 14 R14 -0.00007 -0.00022 0.00312 0.03539 15 R15 0.00021 -0.00246 -0.00114 0.04376 16 R16 -0.01989 -0.00185 -0.00007 0.04854 17 R17 0.00358 -0.08949 -0.00029 0.04999 18 R18 0.00026 0.00068 -0.00001 0.05035 19 R19 -0.02039 -0.01472 -0.00009 0.05425 20 R20 -0.00008 0.00063 -0.00081 0.06513 21 R21 0.00013 0.00149 0.00037 0.07098 22 R22 -0.00011 -0.00068 0.00000 0.07143 23 R23 -0.07399 0.02204 0.00007 0.07411 24 R24 0.00007 0.00136 -0.00122 0.07951 25 R25 -0.00013 -0.00255 -0.00035 0.08281 26 A1 -0.07575 0.00656 -0.00239 0.08808 27 A2 0.06390 -0.00497 -0.00031 0.08948 28 A3 0.00800 -0.00082 -0.00386 0.09680 29 A4 0.04540 -0.03044 0.00269 0.10812 30 A5 -0.07824 0.00422 0.00028 0.11082 31 A6 0.06744 -0.00885 -0.00059 0.11305 32 A7 0.01212 0.00459 -0.00077 0.12677 33 A8 0.03813 0.01769 0.00278 0.12897 34 A9 -0.14217 0.00258 -0.00080 0.14433 35 A10 0.03662 -0.06638 0.00031 0.15369 36 A11 0.07017 0.03012 -0.00190 0.15889 37 A12 0.02659 -0.01788 -0.00466 0.20365 38 A13 0.01114 -0.05641 -0.00136 0.20783 39 A14 0.03434 0.01200 0.00197 0.24544 40 A15 -0.14500 0.00388 0.00222 0.24678 41 A16 0.03337 -0.05048 -0.00008 0.24986 42 A17 0.07103 0.03290 0.00637 0.26044 43 A18 0.04005 -0.01130 -0.00179 0.29284 44 A19 -0.00207 -0.05197 -0.00180 0.29465 45 A20 0.06261 0.01986 0.00655 0.31415 46 A21 -0.01085 0.00331 0.00813 0.34133 47 A22 -0.05510 -0.01732 0.00066 0.35508 48 A23 0.01176 -0.04283 0.00064 0.35514 49 A24 0.03189 -0.01536 0.00061 0.35780 50 A25 0.03042 -0.06468 0.00248 0.35795 51 A26 0.06243 0.00141 -0.00067 0.35808 52 A27 -0.12785 0.03272 0.00346 0.35857 53 A28 0.03885 0.00727 -0.00132 0.36001 54 A29 0.01356 -0.04565 -0.00175 0.36062 55 A30 0.04777 -0.02092 0.00744 0.36949 56 A31 0.01884 -0.04476 -0.00060 0.37111 57 A32 0.06426 0.01344 -0.02129 0.38475 58 A33 -0.13082 0.02255 -0.00056 0.41975 59 A34 0.03474 0.00887 0.00172 0.44031 60 A35 0.05857 0.02108 0.00023 0.58519 61 A36 -0.05157 -0.02775 0.00210 0.61870 62 A37 -0.01094 0.01393 -0.00061 1.10353 63 A38 0.02054 0.01292 0.00009 1.11776 64 A39 0.01392 -0.02610 0.000001000.00000 65 A40 0.02112 0.02189 0.000001000.00000 66 A41 -0.00133 0.00291 0.000001000.00000 67 A42 -0.04160 -0.00082 0.000001000.00000 68 A43 -0.01243 -0.01266 0.000001000.00000 69 A44 0.02122 0.00955 0.000001000.00000 70 A45 0.01829 0.00925 0.000001000.00000 71 A46 0.01747 -0.01004 0.000001000.00000 72 A47 -0.04181 0.00598 0.000001000.00000 73 A48 -0.01249 -0.01467 0.000001000.00000 74 A49 -0.00145 -0.00202 0.000001000.00000 75 D1 -0.23034 0.06071 0.000001000.00000 76 D2 -0.12139 0.03902 0.000001000.00000 77 D3 0.13728 -0.02966 0.000001000.00000 78 D4 0.07114 0.08848 0.000001000.00000 79 D5 0.07321 -0.00056 0.000001000.00000 80 D6 0.01701 -0.00555 0.000001000.00000 81 D7 -0.04913 0.11259 0.000001000.00000 82 D8 -0.04706 0.02354 0.000001000.00000 83 D9 0.22785 -0.06596 0.000001000.00000 84 D10 0.12558 -0.06245 0.000001000.00000 85 D11 -0.13194 0.04121 0.000001000.00000 86 D12 -0.05678 -0.10551 0.000001000.00000 87 D13 -0.08279 -0.00022 0.000001000.00000 88 D14 -0.01579 0.03710 0.000001000.00000 89 D15 0.05937 -0.10962 0.000001000.00000 90 D16 0.03336 -0.00433 0.000001000.00000 91 D17 -0.00050 -0.00735 0.000001000.00000 92 D18 0.13618 -0.12722 0.000001000.00000 93 D19 0.06819 -0.06416 0.000001000.00000 94 D20 -0.13386 0.14362 0.000001000.00000 95 D21 0.00283 0.02376 0.000001000.00000 96 D22 -0.06516 0.08682 0.000001000.00000 97 D23 -0.06551 0.06753 0.000001000.00000 98 D24 0.07118 -0.05233 0.000001000.00000 99 D25 0.00319 0.01073 0.000001000.00000 100 D26 -0.13868 0.00813 0.000001000.00000 101 D27 -0.06188 -0.00577 0.000001000.00000 102 D28 -0.01522 -0.01013 0.000001000.00000 103 D29 -0.08146 0.00137 0.000001000.00000 104 D30 -0.00466 -0.01253 0.000001000.00000 105 D31 0.04199 -0.01689 0.000001000.00000 106 D32 0.00272 0.00930 0.000001000.00000 107 D33 0.07953 -0.00460 0.000001000.00000 108 D34 0.12618 -0.00896 0.000001000.00000 109 D35 0.14994 -0.01636 0.000001000.00000 110 D36 0.07099 -0.01642 0.000001000.00000 111 D37 0.02214 -0.01265 0.000001000.00000 112 D38 0.09015 -0.00646 0.000001000.00000 113 D39 0.01121 -0.00652 0.000001000.00000 114 D40 -0.03765 -0.00275 0.000001000.00000 115 D41 0.00472 -0.01796 0.000001000.00000 116 D42 -0.07423 -0.01802 0.000001000.00000 117 D43 -0.12308 -0.01425 0.000001000.00000 118 D44 0.06613 -0.03452 0.000001000.00000 119 D45 0.00245 0.00950 0.000001000.00000 120 D46 0.08350 -0.13086 0.000001000.00000 121 D47 0.04309 -0.01030 0.000001000.00000 122 D48 -0.02059 0.03372 0.000001000.00000 123 D49 0.06045 -0.10664 0.000001000.00000 124 D50 0.00486 0.00410 0.000001000.00000 125 D51 -0.01272 0.03597 0.000001000.00000 126 D52 0.02152 -0.02263 0.000001000.00000 127 D53 0.00395 0.00923 0.000001000.00000 128 D54 -0.02221 0.00518 0.000001000.00000 129 D55 -0.03949 0.00952 0.000001000.00000 130 D56 -0.04603 0.02883 0.000001000.00000 131 D57 -0.04169 0.09145 0.000001000.00000 132 D58 -0.05897 0.09579 0.000001000.00000 133 D59 -0.06551 0.11510 0.000001000.00000 134 D60 0.03260 -0.04509 0.000001000.00000 135 D61 0.01531 -0.04075 0.000001000.00000 136 D62 0.00877 -0.02143 0.000001000.00000 137 D63 -0.08152 0.04236 0.000001000.00000 138 D64 -0.05744 0.01681 0.000001000.00000 139 D65 -0.00180 -0.00639 0.000001000.00000 140 D66 0.02228 -0.03194 0.000001000.00000 141 D67 -0.07947 0.11649 0.000001000.00000 142 D68 -0.05539 0.09094 0.000001000.00000 143 D69 0.06039 -0.04759 0.000001000.00000 144 D70 0.03544 -0.02507 0.000001000.00000 145 D71 0.05242 -0.02846 0.000001000.00000 146 D72 0.05547 -0.12224 0.000001000.00000 147 D73 0.03053 -0.09972 0.000001000.00000 148 D74 0.04751 -0.10311 0.000001000.00000 149 D75 -0.01247 -0.00107 0.000001000.00000 150 D76 -0.03742 0.02145 0.000001000.00000 151 D77 -0.02044 0.01806 0.000001000.00000 152 D78 0.00079 -0.00650 0.000001000.00000 153 D79 -0.00670 -0.03078 0.000001000.00000 154 D80 0.02730 -0.02291 0.000001000.00000 155 D81 0.01233 0.02521 0.000001000.00000 156 D82 0.00484 0.00093 0.000001000.00000 157 D83 0.03884 0.00881 0.000001000.00000 158 D84 -0.02184 0.02053 0.000001000.00000 159 D85 -0.02933 -0.00375 0.000001000.00000 160 D86 0.00467 0.00412 0.000001000.00000 RFO step: Lambda0=1.128833831D-03 Lambda=-4.74008281D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04594171 RMS(Int)= 0.00086249 Iteration 2 RMS(Cart)= 0.00114664 RMS(Int)= 0.00025488 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00025488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62672 0.00124 0.00000 0.00432 0.00436 2.63109 R2 2.80287 0.00258 0.00000 0.00109 0.00100 2.80387 R3 2.25116 0.00027 0.00000 0.00113 0.00113 2.25230 R4 2.64103 0.00101 0.00000 -0.00408 -0.00397 2.63706 R5 2.78345 0.00259 0.00000 0.01219 0.01222 2.79568 R6 2.25137 -0.00058 0.00000 0.00064 0.00064 2.25201 R7 2.55751 0.00458 0.00000 0.03632 0.03625 2.59376 R8 2.00800 0.00035 0.00000 0.00317 0.00317 2.01117 R9 4.35488 0.00323 0.00000 -0.11234 -0.11248 4.24240 R10 2.01420 0.00014 0.00000 -0.00019 -0.00019 2.01401 R11 4.24200 0.00243 0.00000 -0.04603 -0.04588 4.19612 R12 2.62302 -0.02312 0.00000 -0.03176 -0.03195 2.59107 R13 2.66864 -0.00408 0.00000 -0.02918 -0.02940 2.63924 R14 2.02702 -0.00047 0.00000 -0.00083 -0.00083 2.02620 R15 2.03127 -0.00078 0.00000 -0.00140 -0.00140 2.02987 R16 2.86310 0.00332 0.00000 0.00798 0.00818 2.87128 R17 2.57015 0.00250 0.00000 0.02223 0.02222 2.59237 R18 2.02903 0.00007 0.00000 0.00022 0.00022 2.02925 R19 2.87325 -0.00186 0.00000 -0.00230 -0.00232 2.87093 R20 2.02726 -0.00068 0.00000 -0.00136 -0.00136 2.02590 R21 2.04262 -0.00040 0.00000 -0.00001 -0.00001 2.04261 R22 2.04855 0.00047 0.00000 0.00165 0.00165 2.05020 R23 2.96514 -0.00498 0.00000 -0.02369 -0.02351 2.94162 R24 2.04566 -0.00030 0.00000 -0.00139 -0.00139 2.04427 R25 2.04979 0.00002 0.00000 0.00066 0.00066 2.05045 A1 1.84669 0.00229 0.00000 0.00808 0.00779 1.85447 A2 2.14596 -0.00167 0.00000 -0.00637 -0.00632 2.13963 A3 2.28996 -0.00060 0.00000 -0.00103 -0.00098 2.28898 A4 1.93532 -0.00153 0.00000 -0.00278 -0.00273 1.93259 A5 1.84111 0.00189 0.00000 0.01084 0.01078 1.85189 A6 2.14008 -0.00104 0.00000 -0.00241 -0.00244 2.13764 A7 2.30192 -0.00085 0.00000 -0.00824 -0.00827 2.29365 A8 1.90237 -0.00086 0.00000 -0.01200 -0.01214 1.89022 A9 2.10887 0.00085 0.00000 -0.00037 -0.00060 2.10827 A10 1.62640 -0.00038 0.00000 0.01292 0.01362 1.64002 A11 2.21402 0.00020 0.00000 0.00095 0.00077 2.21478 A12 1.85775 -0.00090 0.00000 0.00906 0.00833 1.86608 A13 1.55179 0.00075 0.00000 0.00984 0.00996 1.56175 A14 1.88771 -0.00164 0.00000 -0.00429 -0.00414 1.88356 A15 2.09402 0.00077 0.00000 0.00404 0.00408 2.09811 A16 1.66258 0.00173 0.00000 -0.00622 -0.00621 1.65637 A17 2.21813 0.00130 0.00000 -0.00020 -0.00037 2.21775 A18 1.89925 -0.00238 0.00000 -0.01085 -0.01140 1.88785 A19 1.54025 -0.00005 0.00000 0.01688 0.01727 1.55752 A20 2.08458 0.00278 0.00000 -0.00419 -0.00441 2.08017 A21 2.09837 -0.00300 0.00000 -0.00728 -0.00723 2.09114 A22 2.07326 0.00041 0.00000 0.01057 0.01072 2.08398 A23 1.72006 0.00027 0.00000 -0.00410 -0.00426 1.71580 A24 1.71726 -0.00043 0.00000 0.00487 0.00534 1.72259 A25 1.56678 0.00073 0.00000 0.04335 0.04310 1.60989 A26 2.07795 -0.00148 0.00000 -0.00398 -0.00425 2.07371 A27 2.11189 0.00086 0.00000 -0.00399 -0.00439 2.10749 A28 2.04426 0.00048 0.00000 -0.00654 -0.00695 2.03732 A29 1.69424 -0.00285 0.00000 0.00412 0.00434 1.69858 A30 1.68245 -0.00064 0.00000 0.02142 0.02167 1.70413 A31 1.69235 0.00313 0.00000 -0.01157 -0.01218 1.68017 A32 2.08476 0.00259 0.00000 0.00253 0.00219 2.08696 A33 2.07970 -0.00215 0.00000 0.00076 0.00069 2.08040 A34 2.04607 -0.00026 0.00000 -0.00895 -0.00861 2.03745 A35 2.06337 0.00057 0.00000 0.00462 0.00455 2.06792 A36 2.08549 -0.00062 0.00000 0.00138 0.00131 2.08680 A37 2.10206 0.00029 0.00000 -0.00275 -0.00270 2.09936 A38 1.92307 0.00089 0.00000 0.00942 0.00968 1.93275 A39 1.88245 -0.00006 0.00000 -0.00402 -0.00405 1.87840 A40 1.94814 0.00123 0.00000 0.00812 0.00761 1.95575 A41 1.85874 0.00023 0.00000 0.00177 0.00170 1.86044 A42 1.93404 -0.00044 0.00000 0.00266 0.00233 1.93637 A43 1.91452 -0.00192 0.00000 -0.01872 -0.01823 1.89630 A44 1.97629 -0.00211 0.00000 -0.00721 -0.00804 1.96825 A45 1.93239 0.00084 0.00000 0.00860 0.00868 1.94108 A46 1.84347 0.00160 0.00000 0.01065 0.01097 1.85444 A47 1.93199 0.00179 0.00000 0.00698 0.00723 1.93922 A48 1.90407 -0.00174 0.00000 -0.01515 -0.01486 1.88921 A49 1.87035 -0.00039 0.00000 -0.00426 -0.00443 1.86593 D1 -0.12649 0.00081 0.00000 -0.01402 -0.01399 -0.14048 D2 3.04810 0.00034 0.00000 -0.03326 -0.03304 3.01506 D3 0.05181 -0.00023 0.00000 0.02361 0.02367 0.07549 D4 2.79551 0.00101 0.00000 0.02234 0.02240 2.81790 D5 -1.89919 0.00204 0.00000 0.03872 0.03925 -1.85994 D6 -3.12659 0.00027 0.00000 0.04496 0.04487 -3.08172 D7 -0.38289 0.00152 0.00000 0.04369 0.04359 -0.33930 D8 1.20560 0.00254 0.00000 0.06006 0.06044 1.26604 D9 0.14799 -0.00099 0.00000 0.00041 0.00011 0.14810 D10 -2.98185 -0.00120 0.00000 -0.01436 -0.01474 -2.99659 D11 -0.11237 0.00071 0.00000 0.01546 0.01564 -0.09673 D12 -2.91827 0.00016 0.00000 0.04720 0.04722 -2.87105 D13 1.78306 -0.00054 0.00000 0.02802 0.02750 1.81056 D14 3.01592 0.00096 0.00000 0.03226 0.03243 3.04835 D15 0.21002 0.00041 0.00000 0.06399 0.06401 0.27403 D16 -1.37183 -0.00030 0.00000 0.04482 0.04429 -1.32754 D17 0.03744 -0.00036 0.00000 -0.02436 -0.02436 0.01309 D18 -2.66986 -0.00148 0.00000 -0.02411 -0.02418 -2.69404 D19 1.82358 -0.00006 0.00000 -0.03767 -0.03768 1.78590 D20 2.81771 0.00038 0.00000 -0.05909 -0.05899 2.75871 D21 0.11040 -0.00074 0.00000 -0.05884 -0.05881 0.05159 D22 -1.67934 0.00067 0.00000 -0.07240 -0.07232 -1.75166 D23 -1.69696 0.00073 0.00000 -0.03812 -0.03844 -1.73540 D24 1.87891 -0.00039 0.00000 -0.03787 -0.03826 1.84066 D25 0.08917 0.00102 0.00000 -0.05143 -0.05176 0.03741 D26 -1.05274 0.00286 0.00000 0.06863 0.06870 -0.98403 D27 1.06334 0.00127 0.00000 0.06468 0.06454 1.12788 D28 3.11249 0.00184 0.00000 0.06551 0.06570 -3.10499 D29 0.88243 0.00167 0.00000 0.06187 0.06202 0.94445 D30 2.99850 0.00008 0.00000 0.05792 0.05786 3.05636 D31 -1.23553 0.00065 0.00000 0.05875 0.05901 -1.17651 D32 3.12178 0.00197 0.00000 0.06833 0.06838 -3.09303 D33 -1.04533 0.00038 0.00000 0.06438 0.06422 -0.98112 D34 1.00382 0.00095 0.00000 0.06521 0.06537 1.06919 D35 0.85808 0.00138 0.00000 0.05096 0.05084 0.90891 D36 -1.25072 -0.00056 0.00000 0.04298 0.04282 -1.20790 D37 2.96378 -0.00077 0.00000 0.05012 0.04984 3.01362 D38 -1.08313 0.00302 0.00000 0.06060 0.06029 -1.02284 D39 3.09126 0.00108 0.00000 0.05263 0.05227 -3.13966 D40 1.02258 0.00086 0.00000 0.05977 0.05929 1.08187 D41 2.95156 0.00218 0.00000 0.05640 0.05633 3.00789 D42 0.84276 0.00024 0.00000 0.04842 0.04831 0.89108 D43 -1.22592 0.00003 0.00000 0.05557 0.05533 -1.17059 D44 -1.08297 -0.00215 0.00000 -0.03001 -0.02977 -1.11274 D45 -2.90891 -0.00137 0.00000 -0.03206 -0.03221 -2.94111 D46 0.57357 -0.00094 0.00000 0.01799 0.01772 0.59129 D47 1.80825 -0.00124 0.00000 -0.03256 -0.03237 1.77588 D48 -0.01769 -0.00045 0.00000 -0.03461 -0.03481 -0.05249 D49 -2.81840 -0.00003 0.00000 0.01544 0.01513 -2.80327 D50 -0.03651 0.00018 0.00000 0.01680 0.01654 -0.01997 D51 2.83622 0.00118 0.00000 0.02965 0.02941 2.86562 D52 -2.93133 -0.00022 0.00000 0.02185 0.02169 -2.90964 D53 -0.05861 0.00078 0.00000 0.03470 0.03456 -0.02405 D54 -0.83618 -0.00010 0.00000 -0.05733 -0.05770 -0.89388 D55 -2.85845 -0.00082 0.00000 -0.06222 -0.06262 -2.92107 D56 1.32046 0.00084 0.00000 -0.04142 -0.04209 1.27837 D57 -2.57890 -0.00095 0.00000 -0.07854 -0.07850 -2.65740 D58 1.68201 -0.00167 0.00000 -0.08343 -0.08342 1.59859 D59 -0.42226 -0.00001 0.00000 -0.06263 -0.06289 -0.48515 D60 0.89726 -0.00017 0.00000 -0.02988 -0.03006 0.86720 D61 -1.12501 -0.00088 0.00000 -0.03477 -0.03498 -1.16000 D62 3.05390 0.00077 0.00000 -0.01397 -0.01445 3.03945 D63 1.17442 0.00210 0.00000 -0.01957 -0.02009 1.15433 D64 -1.69566 0.00124 0.00000 -0.03322 -0.03370 -1.72936 D65 2.94554 0.00026 0.00000 0.00865 0.00859 2.95414 D66 0.07547 -0.00060 0.00000 -0.00499 -0.00502 0.07045 D67 -0.60707 0.00066 0.00000 -0.00867 -0.00858 -0.61565 D68 2.80604 -0.00020 0.00000 -0.02232 -0.02219 2.78385 D69 -1.08799 -0.00137 0.00000 -0.04056 -0.04035 -1.12834 D70 1.09361 0.00006 0.00000 -0.02999 -0.03004 1.06357 D71 3.11264 0.00091 0.00000 -0.02487 -0.02473 3.08791 D72 0.69459 -0.00337 0.00000 -0.04245 -0.04237 0.65221 D73 2.87619 -0.00193 0.00000 -0.03188 -0.03206 2.84413 D74 -1.38797 -0.00109 0.00000 -0.02676 -0.02675 -1.41472 D75 -2.84904 -0.00230 0.00000 -0.05678 -0.05663 -2.90567 D76 -0.66744 -0.00086 0.00000 -0.04622 -0.04631 -0.71376 D77 1.35159 -0.00002 0.00000 -0.04109 -0.04100 1.31058 D78 -0.17335 -0.00001 0.00000 0.06453 0.06420 -0.10915 D79 -2.35517 -0.00093 0.00000 0.05310 0.05311 -2.30207 D80 1.87404 -0.00045 0.00000 0.06339 0.06330 1.93734 D81 1.97706 0.00170 0.00000 0.08440 0.08402 2.06109 D82 -0.20476 0.00078 0.00000 0.07297 0.07293 -0.13183 D83 -2.25873 0.00126 0.00000 0.08326 0.08312 -2.17561 D84 -2.25876 0.00055 0.00000 0.07670 0.07641 -2.18235 D85 1.84261 -0.00037 0.00000 0.06526 0.06531 1.90792 D86 -0.21137 0.00011 0.00000 0.07556 0.07551 -0.13586 Item Value Threshold Converged? Maximum Force 0.023119 0.000450 NO RMS Force 0.002342 0.000300 NO Maximum Displacement 0.228263 0.001800 NO RMS Displacement 0.045862 0.001200 NO Predicted change in Energy=-2.291189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.593580 1.129269 -0.170868 2 8 0 -2.118562 -0.028464 0.397093 3 6 0 -1.605393 -1.163644 -0.231694 4 6 0 -0.533643 -0.684890 -1.132135 5 6 0 -0.530504 0.687435 -1.106899 6 1 0 -0.148987 -1.310690 -1.902246 7 1 0 -0.182829 1.343218 -1.871705 8 8 0 -2.019299 -2.259289 -0.011648 9 8 0 -1.981060 2.218754 0.117965 10 6 0 0.750078 -0.683548 1.350117 11 6 0 1.122515 -1.366992 0.221310 12 6 0 1.148445 1.352228 0.185294 13 6 0 0.750292 0.712961 1.331904 14 1 0 0.247195 -1.199564 2.144147 15 1 0 0.944938 -2.425346 0.174646 16 1 0 0.993641 2.410324 0.087375 17 1 0 0.229693 1.252045 2.098507 18 6 0 2.189943 -0.811570 -0.706447 19 1 0 2.036238 -1.159276 -1.718289 20 1 0 3.145772 -1.210531 -0.383536 21 6 0 2.256784 0.742825 -0.656296 22 1 0 2.268929 1.164602 -1.652391 23 1 0 3.190019 1.027559 -0.181602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392311 0.000000 3 C 2.293751 1.395475 0.000000 4 C 2.310557 2.298130 1.479409 0.000000 5 C 1.483746 2.301397 2.312545 1.372560 0.000000 6 H 3.322337 3.287901 2.221146 1.064264 2.184179 7 H 2.220099 3.282685 3.316276 2.187066 1.065767 8 O 3.418906 2.270133 1.191711 2.437499 3.478400 9 O 1.191865 2.268657 3.421112 3.476911 2.439127 10 C 3.330530 3.092974 2.877649 2.794551 3.091344 11 C 3.709757 3.511002 2.772733 2.244980 2.952505 12 C 2.774033 3.553097 3.753281 2.952098 2.220492 13 C 2.815203 3.107073 3.393484 3.110299 2.754787 14 H 3.764467 3.165514 3.012971 3.407143 3.838604 15 H 4.381637 3.896095 2.874229 2.631172 3.675418 16 H 2.898534 3.966032 4.430579 3.660621 2.591844 17 H 2.913668 3.169987 3.825302 3.843364 3.342351 18 C 4.285878 4.516002 3.841084 2.759561 3.131807 19 H 4.561527 4.797493 3.933378 2.678228 3.220606 20 H 5.289740 5.451594 4.753823 3.791411 4.200064 21 C 3.900036 4.565979 4.327970 3.170374 2.824020 22 H 4.137044 4.987371 4.738089 3.397896 2.891726 23 H 4.784692 5.443446 5.272557 4.207333 3.848916 6 7 8 9 10 6 H 0.000000 7 H 2.654300 0.000000 8 O 2.823521 4.450898 0.000000 9 O 4.460350 2.821167 4.480082 0.000000 10 C 3.432126 3.918958 3.465085 4.171410 0.000000 11 C 2.475759 3.664680 3.274363 4.743462 1.371135 12 C 3.623850 2.450228 4.807956 3.247953 2.379052 13 C 3.919642 3.395740 4.279022 3.346840 1.396627 14 H 4.067261 4.772602 3.302645 4.555813 1.072217 15 H 2.598579 4.434128 2.974723 5.489293 2.110347 16 H 4.371514 2.522061 5.558138 2.981019 3.350504 17 H 4.766240 3.992627 4.673349 3.121618 2.139488 18 C 2.673883 3.410423 4.505147 5.221090 2.513773 19 H 2.198175 3.348174 4.535419 5.560719 3.360898 20 H 3.629319 4.451502 5.283574 6.188368 3.003767 21 C 3.399567 2.790950 5.264328 4.553808 2.886242 22 H 3.469268 2.468020 5.727475 4.723114 3.838960 23 H 4.424589 3.785788 6.161919 5.314954 3.350725 11 12 13 14 15 11 C 0.000000 12 C 2.719582 0.000000 13 C 2.387085 1.371825 0.000000 14 H 2.119320 3.340808 2.137895 0.000000 15 H 1.074162 3.783067 3.350538 2.422462 0.000000 16 H 3.781886 1.073834 2.118752 4.221229 4.836703 17 H 3.343704 2.124741 1.072061 2.452097 4.211416 18 C 1.519418 2.561629 2.924323 3.471411 2.220504 19 H 2.154084 3.274058 3.802973 4.256842 2.525286 20 H 2.117520 3.298578 3.518648 3.845914 2.575076 21 C 2.551096 1.519230 2.494665 3.956489 3.528274 22 H 3.351715 2.160504 3.378795 4.908196 4.240135 23 H 3.189167 2.099535 2.888242 4.362269 4.133988 16 17 18 19 20 16 H 0.000000 17 H 2.443333 0.000000 18 C 3.527307 3.996105 0.000000 19 H 4.133941 4.862716 1.080902 0.000000 20 H 4.238398 4.552838 1.084920 1.736450 0.000000 21 C 2.220164 3.457939 1.556640 2.189625 2.163400 22 H 2.490978 4.270289 2.192329 2.336428 2.831978 23 H 2.609304 3.743370 2.158242 2.911162 2.247617 21 22 23 21 C 0.000000 22 H 1.081780 0.000000 23 H 1.085051 1.740807 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435000 -1.157385 -0.230219 2 8 0 2.004421 -0.028192 0.352201 3 6 0 1.480366 1.135840 -0.211488 4 6 0 0.360011 0.704739 -1.076130 5 6 0 0.336261 -0.667430 -1.098677 6 1 0 -0.050423 1.362971 -1.804781 7 1 0 -0.057348 -1.290555 -1.868512 8 8 0 1.921509 2.216959 0.026737 9 8 0 1.818270 -2.261863 0.001676 10 6 0 -0.805490 0.633262 1.462770 11 6 0 -1.219662 1.361695 0.377479 12 6 0 -1.290451 -1.353875 0.247868 13 6 0 -0.828744 -0.761567 1.395867 14 1 0 -0.257711 1.113475 2.249525 15 1 0 -1.027684 2.418407 0.359388 16 1 0 -1.157249 -2.409907 0.105839 17 1 0 -0.281323 -1.334955 2.117581 18 6 0 -2.338202 0.854894 -0.517312 19 1 0 -2.226717 1.236188 -1.522566 20 1 0 -3.271341 1.255653 -0.135612 21 6 0 -2.427297 -0.699194 -0.518314 22 1 0 -2.492943 -1.085019 -1.526817 23 1 0 -3.341597 -0.987352 -0.010026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2379734 0.8932327 0.6713482 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4111344397 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999701 0.019603 -0.004804 -0.013837 Ang= 2.80 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609736685 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0019 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 0.000417152 0.000502535 -0.000360478 2 8 0.000211547 0.000089996 0.000002180 3 6 0.000171674 0.000207195 -0.000779064 4 6 -0.000105471 0.002620246 0.001794021 5 6 0.000001908 -0.002034443 -0.000749067 6 1 -0.000967964 -0.000320989 -0.000188191 7 1 0.000894046 -0.000371890 0.000034828 8 8 0.000257571 -0.000041179 0.000504541 9 8 -0.000250187 -0.000169395 -0.000302664 10 6 0.000176179 -0.000226342 0.000250195 11 6 0.000481151 -0.000171319 -0.000697207 12 6 0.000135315 -0.000199449 0.000228805 13 6 -0.000222271 -0.000892796 -0.001228312 14 1 -0.000219728 0.000000523 -0.000081099 15 1 0.000262204 0.000025238 -0.000640301 16 1 0.000158231 0.000061829 0.000839575 17 1 0.000405148 0.000126907 0.000181570 18 6 -0.000318873 -0.000571633 0.000400644 19 1 0.000234287 -0.000820914 0.000007165 20 1 -0.000458712 -0.000315514 0.000802651 21 6 -0.000036406 0.001244355 0.000524601 22 1 -0.001188768 0.000131756 -0.000007814 23 1 -0.000038031 0.001125284 -0.000536580 ------------------------------------------------------------------- Cartesian Forces: Max 0.002620246 RMS 0.000665133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001725686 RMS 0.000352112 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 27 28 29 30 31 32 38 39 41 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05684 0.00069 0.00262 0.01107 0.01529 Eigenvalues --- 0.01839 0.01900 0.02212 0.02273 0.02332 Eigenvalues --- 0.02761 0.03033 0.03488 0.03632 0.04340 Eigenvalues --- 0.04873 0.05000 0.05045 0.05432 0.06546 Eigenvalues --- 0.07047 0.07091 0.07366 0.07848 0.08300 Eigenvalues --- 0.08881 0.09004 0.09696 0.10917 0.11019 Eigenvalues --- 0.11273 0.12712 0.12843 0.14410 0.15403 Eigenvalues --- 0.15902 0.20465 0.20857 0.24576 0.24683 Eigenvalues --- 0.24997 0.26281 0.29283 0.29482 0.31551 Eigenvalues --- 0.34117 0.35509 0.35514 0.35780 0.35797 Eigenvalues --- 0.35808 0.35859 0.36003 0.36063 0.36961 Eigenvalues --- 0.37111 0.38658 0.41913 0.44058 0.58510 Eigenvalues --- 0.61925 1.10353 1.117771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R12 D20 R13 1 0.59271 0.52973 -0.18032 0.14616 0.14120 D46 D18 R7 D72 D67 1 -0.12860 -0.12853 -0.12325 -0.12008 0.11609 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07105 -0.00141 0.00010 -0.05684 2 R2 -0.00010 0.01489 0.00023 0.00069 3 R3 -0.00018 -0.00788 0.00256 0.00262 4 R4 0.06972 0.00627 -0.00020 0.01107 5 R5 -0.00089 0.01075 -0.00006 0.01529 6 R6 -0.00017 -0.00828 0.00014 0.01839 7 R7 0.00001 -0.12325 0.00034 0.01900 8 R8 0.00128 -0.00256 0.00003 0.02212 9 R9 -0.42139 0.59271 0.00015 0.02273 10 R10 0.00117 -0.00226 -0.00029 0.02332 11 R11 -0.40250 0.52973 0.00015 0.02761 12 R12 0.01065 -0.18032 -0.00015 0.03033 13 R13 -0.25365 0.14120 0.00001 0.03488 14 R14 -0.00009 -0.00036 -0.00011 0.03632 15 R15 0.00041 -0.00215 -0.00015 0.04340 16 R16 -0.01847 0.00003 0.00001 0.04873 17 R17 0.00835 -0.09021 -0.00002 0.05000 18 R18 0.00043 0.00083 0.00009 0.05045 19 R19 -0.01876 -0.01131 0.00013 0.05432 20 R20 -0.00008 0.00067 0.00000 0.06546 21 R21 0.00023 0.00078 0.00011 0.07047 22 R22 -0.00024 -0.00068 -0.00032 0.07091 23 R23 -0.07152 0.01592 -0.00002 0.07366 24 R24 0.00017 0.00105 -0.00004 0.07848 25 R25 -0.00025 -0.00277 -0.00002 0.08300 26 A1 -0.07453 0.00779 0.00094 0.08881 27 A2 0.06387 -0.00519 -0.00003 0.09004 28 A3 0.00909 -0.00229 0.00064 0.09696 29 A4 0.04473 -0.02990 -0.00064 0.10917 30 A5 -0.07534 0.00433 -0.00044 0.11019 31 A6 0.06491 -0.00756 -0.00041 0.11273 32 A7 0.01009 0.00325 0.00015 0.12712 33 A8 0.03504 0.01738 -0.00060 0.12843 34 A9 -0.14026 0.00757 0.00008 0.14410 35 A10 0.04198 -0.06923 -0.00016 0.15403 36 A11 0.06507 0.03125 0.00002 0.15902 37 A12 0.02619 -0.01803 0.00061 0.20465 38 A13 0.01480 -0.05577 0.00141 0.20857 39 A14 0.03377 0.01069 -0.00012 0.24576 40 A15 -0.14275 0.00556 0.00021 0.24683 41 A16 0.03685 -0.04822 -0.00005 0.24997 42 A17 0.06563 0.03352 -0.00228 0.26281 43 A18 0.04039 -0.01182 0.00014 0.29283 44 A19 0.00384 -0.05499 -0.00001 0.29482 45 A20 0.05891 0.02009 -0.00108 0.31551 46 A21 -0.00974 0.00276 0.00052 0.34117 47 A22 -0.05162 -0.01734 0.00002 0.35509 48 A23 0.01743 -0.04235 0.00019 0.35514 49 A24 0.03349 -0.01699 -0.00008 0.35780 50 A25 0.03263 -0.06284 0.00001 0.35797 51 A26 0.05940 0.00197 -0.00007 0.35808 52 A27 -0.12862 0.03584 0.00002 0.35859 53 A28 0.03579 0.00918 0.00003 0.36003 54 A29 0.01444 -0.04726 -0.00002 0.36063 55 A30 0.04949 -0.02210 0.00010 0.36961 56 A31 0.02211 -0.04230 0.00000 0.37111 57 A32 0.05995 0.01411 -0.00006 0.38658 58 A33 -0.12980 0.02282 -0.00034 0.41913 59 A34 0.03359 0.00982 -0.00037 0.44058 60 A35 0.05707 0.01834 -0.00012 0.58510 61 A36 -0.04967 -0.02674 -0.00088 0.61925 62 A37 -0.01019 0.01418 0.00013 1.10353 63 A38 0.01933 0.01522 -0.00012 1.11777 64 A39 0.01450 -0.02393 0.000001000.00000 65 A40 0.01988 0.02135 0.000001000.00000 66 A41 -0.00144 0.00291 0.000001000.00000 67 A42 -0.04116 -0.00234 0.000001000.00000 68 A43 -0.01106 -0.01564 0.000001000.00000 69 A44 0.01969 0.01093 0.000001000.00000 70 A45 0.01734 0.01235 0.000001000.00000 71 A46 0.01756 -0.00865 0.000001000.00000 72 A47 -0.04096 0.00361 0.000001000.00000 73 A48 -0.01120 -0.01840 0.000001000.00000 74 A49 -0.00159 -0.00225 0.000001000.00000 75 D1 -0.22015 0.06120 0.000001000.00000 76 D2 -0.11580 0.04023 0.000001000.00000 77 D3 0.12990 -0.02999 0.000001000.00000 78 D4 0.05443 0.09022 0.000001000.00000 79 D5 0.06534 -0.00134 0.000001000.00000 80 D6 0.01365 -0.00655 0.000001000.00000 81 D7 -0.06182 0.11366 0.000001000.00000 82 D8 -0.05091 0.02210 0.000001000.00000 83 D9 0.21897 -0.06558 0.000001000.00000 84 D10 0.11755 -0.06193 0.000001000.00000 85 D11 -0.12729 0.04077 0.000001000.00000 86 D12 -0.04681 -0.10705 0.000001000.00000 87 D13 -0.07691 -0.00117 0.000001000.00000 88 D14 -0.01331 0.03669 0.000001000.00000 89 D15 0.06718 -0.11113 0.000001000.00000 90 D16 0.03707 -0.00525 0.000001000.00000 91 D17 -0.00061 -0.00654 0.000001000.00000 92 D18 0.14399 -0.12853 0.000001000.00000 93 D19 0.07043 -0.06120 0.000001000.00000 94 D20 -0.14343 0.14616 0.000001000.00000 95 D21 0.00117 0.02417 0.000001000.00000 96 D22 -0.07239 0.09150 0.000001000.00000 97 D23 -0.07060 0.07135 0.000001000.00000 98 D24 0.07400 -0.05064 0.000001000.00000 99 D25 0.00045 0.01670 0.000001000.00000 100 D26 -0.13836 0.00956 0.000001000.00000 101 D27 -0.06285 -0.00412 0.000001000.00000 102 D28 -0.01594 -0.00898 0.000001000.00000 103 D29 -0.08151 0.00035 0.000001000.00000 104 D30 -0.00600 -0.01332 0.000001000.00000 105 D31 0.04091 -0.01818 0.000001000.00000 106 D32 -0.00011 0.00831 0.000001000.00000 107 D33 0.07540 -0.00537 0.000001000.00000 108 D34 0.12231 -0.01023 0.000001000.00000 109 D35 0.14645 -0.01997 0.000001000.00000 110 D36 0.06951 -0.01834 0.000001000.00000 111 D37 0.02061 -0.01518 0.000001000.00000 112 D38 0.08735 -0.01043 0.000001000.00000 113 D39 0.01041 -0.00880 0.000001000.00000 114 D40 -0.03848 -0.00564 0.000001000.00000 115 D41 0.00472 -0.02110 0.000001000.00000 116 D42 -0.07222 -0.01947 0.000001000.00000 117 D43 -0.12111 -0.01630 0.000001000.00000 118 D44 0.06705 -0.03600 0.000001000.00000 119 D45 -0.00061 0.00917 0.000001000.00000 120 D46 0.08732 -0.12860 0.000001000.00000 121 D47 0.04869 -0.01403 0.000001000.00000 122 D48 -0.01897 0.03113 0.000001000.00000 123 D49 0.06896 -0.10664 0.000001000.00000 124 D50 0.00355 0.00621 0.000001000.00000 125 D51 -0.00985 0.03333 0.000001000.00000 126 D52 0.01578 -0.01858 0.000001000.00000 127 D53 0.00238 0.00854 0.000001000.00000 128 D54 -0.02434 0.00573 0.000001000.00000 129 D55 -0.04143 0.00785 0.000001000.00000 130 D56 -0.04894 0.02985 0.000001000.00000 131 D57 -0.04477 0.08842 0.000001000.00000 132 D58 -0.06186 0.09054 0.000001000.00000 133 D59 -0.06937 0.11255 0.000001000.00000 134 D60 0.03532 -0.04488 0.000001000.00000 135 D61 0.01823 -0.04276 0.000001000.00000 136 D62 0.01072 -0.02075 0.000001000.00000 137 D63 -0.08238 0.04394 0.000001000.00000 138 D64 -0.06301 0.02280 0.000001000.00000 139 D65 0.00070 -0.00736 0.000001000.00000 140 D66 0.02007 -0.02850 0.000001000.00000 141 D67 -0.08523 0.11609 0.000001000.00000 142 D68 -0.06586 0.09495 0.000001000.00000 143 D69 0.06017 -0.04497 0.000001000.00000 144 D70 0.03459 -0.02185 0.000001000.00000 145 D71 0.05168 -0.02314 0.000001000.00000 146 D72 0.06019 -0.12008 0.000001000.00000 147 D73 0.03461 -0.09696 0.000001000.00000 148 D74 0.05170 -0.09825 0.000001000.00000 149 D75 -0.01549 0.00085 0.000001000.00000 150 D76 -0.04107 0.02397 0.000001000.00000 151 D77 -0.02398 0.02268 0.000001000.00000 152 D78 0.00196 -0.00377 0.000001000.00000 153 D79 -0.00395 -0.03159 0.000001000.00000 154 D80 0.02798 -0.01983 0.000001000.00000 155 D81 0.01102 0.03020 0.000001000.00000 156 D82 0.00511 0.00238 0.000001000.00000 157 D83 0.03704 0.01414 0.000001000.00000 158 D84 -0.02092 0.02301 0.000001000.00000 159 D85 -0.02683 -0.00481 0.000001000.00000 160 D86 0.00511 0.00695 0.000001000.00000 RFO step: Lambda0=1.875653897D-07 Lambda=-1.64208512D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05803848 RMS(Int)= 0.00140924 Iteration 2 RMS(Cart)= 0.00188048 RMS(Int)= 0.00047771 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00047771 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63109 -0.00031 0.00000 0.00566 0.00571 2.63679 R2 2.80387 -0.00045 0.00000 -0.01131 -0.01138 2.79250 R3 2.25230 -0.00015 0.00000 -0.00069 -0.00069 2.25161 R4 2.63706 -0.00022 0.00000 -0.00332 -0.00323 2.63383 R5 2.79568 -0.00051 0.00000 0.00027 0.00029 2.79597 R6 2.25201 0.00004 0.00000 -0.00028 -0.00028 2.25173 R7 2.59376 -0.00173 0.00000 -0.02001 -0.02009 2.57367 R8 2.01117 -0.00002 0.00000 0.00175 0.00175 2.01292 R9 4.24240 -0.00006 0.00000 -0.03022 -0.02986 4.21254 R10 2.01401 0.00004 0.00000 -0.00165 -0.00165 2.01236 R11 4.19612 -0.00023 0.00000 0.03589 0.03553 4.23165 R12 2.59107 -0.00014 0.00000 0.00137 0.00125 2.59232 R13 2.63924 -0.00004 0.00000 0.00193 0.00164 2.64089 R14 2.02620 0.00004 0.00000 0.00034 0.00034 2.02653 R15 2.02987 -0.00004 0.00000 -0.00018 -0.00018 2.02969 R16 2.87128 -0.00111 0.00000 -0.00854 -0.00838 2.86291 R17 2.59237 -0.00043 0.00000 -0.00940 -0.00955 2.58282 R18 2.02925 -0.00004 0.00000 0.00004 0.00004 2.02930 R19 2.87093 -0.00131 0.00000 -0.01075 -0.01071 2.86022 R20 2.02590 0.00000 0.00000 0.00031 0.00031 2.02621 R21 2.04261 0.00022 0.00000 0.00315 0.00315 2.04576 R22 2.05020 -0.00005 0.00000 -0.00040 -0.00040 2.04980 R23 2.94162 0.00158 0.00000 0.02364 0.02392 2.96554 R24 2.04427 0.00005 0.00000 0.00007 0.00007 2.04434 R25 2.05045 0.00003 0.00000 -0.00015 -0.00015 2.05030 A1 1.85447 -0.00007 0.00000 -0.00588 -0.00614 1.84834 A2 2.13963 -0.00002 0.00000 -0.00134 -0.00123 2.13841 A3 2.28898 0.00008 0.00000 0.00725 0.00738 2.29636 A4 1.93259 -0.00028 0.00000 -0.00247 -0.00240 1.93019 A5 1.85189 -0.00011 0.00000 -0.00216 -0.00231 1.84958 A6 2.13764 -0.00011 0.00000 0.00101 0.00107 2.13871 A7 2.29365 0.00021 0.00000 0.00114 0.00120 2.29485 A8 1.89022 0.00026 0.00000 -0.00040 -0.00047 1.88975 A9 2.10827 -0.00024 0.00000 -0.01007 -0.01006 2.09821 A10 1.64002 -0.00017 0.00000 0.02676 0.02745 1.66747 A11 2.21478 -0.00004 0.00000 0.00087 0.00067 2.21545 A12 1.86608 0.00024 0.00000 0.01613 0.01456 1.88064 A13 1.56175 -0.00007 0.00000 -0.01615 -0.01546 1.54629 A14 1.88356 0.00018 0.00000 0.00870 0.00878 1.89234 A15 2.09811 -0.00011 0.00000 0.00787 0.00775 2.10586 A16 1.65637 -0.00035 0.00000 -0.02622 -0.02535 1.63102 A17 2.21775 -0.00005 0.00000 -0.00531 -0.00556 2.21219 A18 1.88785 0.00021 0.00000 -0.00690 -0.00867 1.87918 A19 1.55752 0.00004 0.00000 0.00527 0.00609 1.56361 A20 2.08017 -0.00011 0.00000 -0.00581 -0.00607 2.07411 A21 2.09114 0.00005 0.00000 0.00389 0.00406 2.09520 A22 2.08398 0.00003 0.00000 0.00121 0.00124 2.08522 A23 1.71580 -0.00018 0.00000 -0.01106 -0.01085 1.70495 A24 1.72259 0.00019 0.00000 -0.00538 -0.00468 1.71791 A25 1.60989 -0.00008 0.00000 0.02620 0.02533 1.63522 A26 2.07371 0.00013 0.00000 0.00966 0.00941 2.08311 A27 2.10749 0.00006 0.00000 -0.00780 -0.00788 2.09962 A28 2.03732 -0.00017 0.00000 -0.00569 -0.00536 2.03196 A29 1.69858 0.00002 0.00000 0.01803 0.01797 1.71655 A30 1.70413 0.00023 0.00000 0.01698 0.01786 1.72199 A31 1.68017 -0.00026 0.00000 -0.05239 -0.05319 1.62697 A32 2.08696 0.00008 0.00000 -0.01062 -0.01115 2.07580 A33 2.08040 0.00011 0.00000 0.01704 0.01717 2.09757 A34 2.03745 -0.00018 0.00000 0.00054 0.00093 2.03838 A35 2.06792 0.00024 0.00000 0.01059 0.01029 2.07821 A36 2.08680 -0.00004 0.00000 -0.00208 -0.00199 2.08481 A37 2.09936 -0.00018 0.00000 -0.00576 -0.00569 2.09367 A38 1.93275 -0.00036 0.00000 -0.01234 -0.01218 1.92057 A39 1.87840 -0.00036 0.00000 -0.01948 -0.01911 1.85929 A40 1.95575 -0.00010 0.00000 0.00854 0.00749 1.96324 A41 1.86044 -0.00001 0.00000 0.00260 0.00217 1.86260 A42 1.93637 0.00037 0.00000 0.00728 0.00738 1.94375 A43 1.89630 0.00045 0.00000 0.01279 0.01339 1.90969 A44 1.96825 -0.00014 0.00000 -0.00686 -0.00825 1.95999 A45 1.94108 -0.00040 0.00000 -0.01876 -0.01824 1.92284 A46 1.85444 -0.00033 0.00000 0.00326 0.00348 1.85792 A47 1.93922 0.00033 0.00000 0.00120 0.00085 1.94007 A48 1.88921 0.00057 0.00000 0.02516 0.02600 1.91522 A49 1.86593 -0.00003 0.00000 -0.00215 -0.00243 1.86350 D1 -0.14048 -0.00013 0.00000 -0.02135 -0.02084 -0.16132 D2 3.01506 -0.00015 0.00000 -0.02300 -0.02231 2.99276 D3 0.07549 0.00020 0.00000 0.02686 0.02657 0.10206 D4 2.81790 0.00023 0.00000 0.05071 0.05083 2.86874 D5 -1.85994 0.00006 0.00000 0.04232 0.04367 -1.81628 D6 -3.08172 0.00022 0.00000 0.02859 0.02811 -3.05361 D7 -0.33930 0.00025 0.00000 0.05244 0.05237 -0.28693 D8 1.26604 0.00008 0.00000 0.04405 0.04521 1.31124 D9 0.14810 0.00004 0.00000 0.00853 0.00818 0.15628 D10 -2.99659 -0.00008 0.00000 0.00298 0.00244 -2.99415 D11 -0.09673 0.00005 0.00000 0.00869 0.00878 -0.08795 D12 -2.87105 0.00009 0.00000 0.03218 0.03203 -2.83902 D13 1.81056 0.00029 0.00000 0.03590 0.03481 1.84537 D14 3.04835 0.00019 0.00000 0.01493 0.01524 3.06359 D15 0.27403 0.00023 0.00000 0.03842 0.03849 0.31252 D16 -1.32754 0.00043 0.00000 0.04214 0.04127 -1.28627 D17 0.01309 -0.00015 0.00000 -0.02181 -0.02178 -0.00870 D18 -2.69404 -0.00017 0.00000 -0.05204 -0.05220 -2.74624 D19 1.78590 -0.00038 0.00000 -0.05056 -0.05024 1.73566 D20 2.75871 -0.00024 0.00000 -0.05012 -0.04996 2.70876 D21 0.05159 -0.00026 0.00000 -0.08035 -0.08038 -0.02879 D22 -1.75166 -0.00047 0.00000 -0.07886 -0.07841 -1.83007 D23 -1.73540 -0.00015 0.00000 -0.05783 -0.05818 -1.79358 D24 1.84066 -0.00017 0.00000 -0.08806 -0.08860 1.75205 D25 0.03741 -0.00038 0.00000 -0.08658 -0.08664 -0.04923 D26 -0.98403 0.00000 0.00000 0.06515 0.06503 -0.91900 D27 1.12788 0.00015 0.00000 0.07089 0.07082 1.19870 D28 -3.10499 -0.00002 0.00000 0.06948 0.06969 -3.03530 D29 0.94445 0.00026 0.00000 0.07714 0.07760 1.02205 D30 3.05636 0.00041 0.00000 0.08288 0.08338 3.13975 D31 -1.17651 0.00024 0.00000 0.08147 0.08226 -1.09426 D32 -3.09303 0.00025 0.00000 0.07564 0.07566 -3.01737 D33 -0.98112 0.00040 0.00000 0.08138 0.08145 -0.89967 D34 1.06919 0.00023 0.00000 0.07997 0.08032 1.14951 D35 0.90891 0.00060 0.00000 0.08653 0.08654 0.99545 D36 -1.20790 0.00047 0.00000 0.08934 0.08921 -1.11869 D37 3.01362 0.00067 0.00000 0.09650 0.09619 3.10981 D38 -1.02284 0.00050 0.00000 0.08871 0.08834 -0.93450 D39 -3.13966 0.00036 0.00000 0.09153 0.09101 -3.04865 D40 1.08187 0.00056 0.00000 0.09869 0.09799 1.17986 D41 3.00789 0.00049 0.00000 0.09400 0.09401 3.10190 D42 0.89108 0.00035 0.00000 0.09682 0.09668 0.98776 D43 -1.17059 0.00055 0.00000 0.10398 0.10366 -1.06692 D44 -1.11274 0.00020 0.00000 -0.01625 -0.01536 -1.12810 D45 -2.94111 0.00004 0.00000 -0.00605 -0.00593 -2.94704 D46 0.59129 0.00000 0.00000 0.00619 0.00613 0.59742 D47 1.77588 0.00009 0.00000 -0.01928 -0.01856 1.75732 D48 -0.05249 -0.00007 0.00000 -0.00909 -0.00912 -0.06162 D49 -2.80327 -0.00010 0.00000 0.00316 0.00293 -2.80035 D50 -0.01997 0.00002 0.00000 0.00791 0.00814 -0.01183 D51 2.86562 0.00009 0.00000 0.01892 0.01888 2.88451 D52 -2.90964 0.00013 0.00000 0.01053 0.01090 -2.89874 D53 -0.02405 0.00020 0.00000 0.02154 0.02164 -0.00241 D54 -0.89388 -0.00052 0.00000 -0.05889 -0.05905 -0.95293 D55 -2.92107 -0.00011 0.00000 -0.04409 -0.04457 -2.96565 D56 1.27837 -0.00038 0.00000 -0.05234 -0.05309 1.22528 D57 -2.65740 -0.00027 0.00000 -0.06077 -0.06048 -2.71787 D58 1.59859 0.00014 0.00000 -0.04597 -0.04600 1.55259 D59 -0.48515 -0.00013 0.00000 -0.05423 -0.05452 -0.53966 D60 0.86720 -0.00037 0.00000 -0.05209 -0.05197 0.81523 D61 -1.16000 0.00004 0.00000 -0.03729 -0.03749 -1.19749 D62 3.03945 -0.00023 0.00000 -0.04555 -0.04601 2.99344 D63 1.15433 -0.00028 0.00000 -0.02862 -0.02948 1.12486 D64 -1.72936 -0.00037 0.00000 -0.04029 -0.04085 -1.77021 D65 2.95414 0.00002 0.00000 -0.00035 -0.00055 2.95359 D66 0.07045 -0.00007 0.00000 -0.01202 -0.01192 0.05853 D67 -0.61565 -0.00001 0.00000 0.01784 0.01810 -0.59754 D68 2.78385 -0.00010 0.00000 0.00618 0.00673 2.79058 D69 -1.12834 -0.00012 0.00000 -0.06300 -0.06158 -1.18992 D70 1.06357 -0.00011 0.00000 -0.08163 -0.08073 0.98284 D71 3.08791 -0.00054 0.00000 -0.09194 -0.09091 2.99700 D72 0.65221 -0.00023 0.00000 -0.06915 -0.06897 0.58324 D73 2.84413 -0.00022 0.00000 -0.08778 -0.08813 2.75600 D74 -1.41472 -0.00065 0.00000 -0.09809 -0.09831 -1.51303 D75 -2.90567 -0.00020 0.00000 -0.05431 -0.05374 -2.95941 D76 -0.71376 -0.00019 0.00000 -0.07294 -0.07290 -0.78665 D77 1.31058 -0.00062 0.00000 -0.08325 -0.08308 1.22751 D78 -0.10915 0.00021 0.00000 0.07942 0.07964 -0.02950 D79 -2.30207 0.00058 0.00000 0.10881 0.10936 -2.19270 D80 1.93734 0.00009 0.00000 0.09557 0.09585 2.03319 D81 2.06109 -0.00005 0.00000 0.07508 0.07484 2.13593 D82 -0.13183 0.00032 0.00000 0.10446 0.10456 -0.02727 D83 -2.17561 -0.00017 0.00000 0.09123 0.09104 -2.08457 D84 -2.18235 0.00042 0.00000 0.09008 0.09004 -2.09230 D85 1.90792 0.00080 0.00000 0.11946 0.11977 2.02769 D86 -0.13586 0.00030 0.00000 0.10623 0.10625 -0.02961 Item Value Threshold Converged? Maximum Force 0.001726 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.257505 0.001800 NO RMS Displacement 0.058214 0.001200 NO Predicted change in Energy=-1.115035D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572887 1.172044 -0.239598 2 8 0 -2.111131 0.048765 0.389279 3 6 0 -1.616206 -1.119867 -0.186856 4 6 0 -0.537077 -0.695417 -1.105782 5 6 0 -0.508007 0.665980 -1.130442 6 1 0 -0.187358 -1.356967 -1.863859 7 1 0 -0.108185 1.280849 -1.902501 8 8 0 -2.042661 -2.198812 0.084868 9 8 0 -1.959771 2.277042 -0.018301 10 6 0 0.758054 -0.739046 1.341632 11 6 0 1.136720 -1.387583 0.193660 12 6 0 1.137584 1.335470 0.232735 13 6 0 0.752768 0.658368 1.355904 14 1 0 0.253844 -1.276593 2.120636 15 1 0 0.974528 -2.445946 0.108914 16 1 0 0.969194 2.394801 0.181433 17 1 0 0.242647 1.175604 2.144515 18 6 0 2.206208 -0.795655 -0.701324 19 1 0 2.088453 -1.162869 -1.712877 20 1 0 3.155873 -1.175412 -0.340056 21 6 0 2.222161 0.773035 -0.660707 22 1 0 2.139677 1.190254 -1.655421 23 1 0 3.166197 1.119369 -0.253252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395331 0.000000 3 C 2.292927 1.393765 0.000000 4 C 2.304471 2.294920 1.479561 0.000000 5 C 1.477725 2.293581 2.303846 1.361930 0.000000 6 H 3.309654 3.279271 2.215889 1.065192 2.175553 7 H 2.218656 3.283608 3.313759 2.173554 1.064893 8 O 3.418865 2.269131 1.191562 2.438160 3.469751 9 O 1.191500 2.270297 3.418397 3.470185 2.437211 10 C 3.403798 3.124075 2.849282 2.769314 3.112581 11 C 3.752516 3.556670 2.791964 2.229179 2.945420 12 C 2.756167 3.497751 3.713232 2.953069 2.239294 13 C 2.866734 3.083488 3.339800 3.091331 2.787746 14 H 3.860502 3.216719 2.974251 3.372402 3.863097 15 H 4.438540 3.977874 2.925384 2.612429 3.663058 16 H 2.852118 3.877562 4.378678 3.670862 2.625255 17 H 2.996694 3.144979 3.762952 3.830551 3.398315 18 C 4.285625 4.532314 3.870483 2.774751 3.112472 19 H 4.585606 4.850116 4.006880 2.735048 3.228858 20 H 5.280323 5.456360 4.774860 3.801922 4.176057 21 C 3.839132 4.517130 4.305888 3.157189 2.772352 22 H 3.973413 4.853160 4.647580 3.320071 2.749672 23 H 4.739396 5.423028 5.281095 4.211234 3.804576 6 7 8 9 10 6 H 0.000000 7 H 2.639287 0.000000 8 O 2.819289 4.449705 0.000000 9 O 4.444497 2.823293 4.477810 0.000000 10 C 3.398647 3.918513 3.399173 4.281679 0.000000 11 C 2.446938 3.614445 3.283046 4.802360 1.371797 12 C 3.660655 2.472682 4.756782 3.247027 2.382711 13 C 3.913091 3.427233 4.194453 3.444766 1.397497 14 H 4.009653 4.780921 3.204493 4.701432 1.072395 15 H 2.535288 4.371162 3.027389 5.561737 2.116592 16 H 4.426805 2.597002 5.493804 2.938128 3.348379 17 H 4.760870 4.063558 4.566340 3.277436 2.139194 18 C 2.719506 3.333333 4.543108 5.221434 2.504800 19 H 2.289058 3.291342 4.622897 5.576083 3.358514 20 H 3.678604 4.373617 5.315324 6.180031 2.961085 21 C 3.433696 2.688948 5.251330 4.490354 2.905058 22 H 3.456425 2.263214 5.657414 4.546069 3.822749 23 H 4.469074 3.669833 6.185212 5.260319 3.434605 11 12 13 14 15 11 C 0.000000 12 C 2.723334 0.000000 13 C 2.384144 1.366769 0.000000 14 H 2.122504 3.341862 2.139583 0.000000 15 H 1.074067 3.786955 3.352749 2.435939 0.000000 16 H 3.786113 1.073857 2.107468 4.213237 4.841294 17 H 3.342922 2.116925 1.072225 2.452339 4.218406 18 C 1.514985 2.560492 2.908411 3.465037 2.212912 19 H 2.142704 3.306245 3.810298 4.251417 2.491192 20 H 2.099249 3.272019 3.466113 3.806181 2.564000 21 C 2.564449 1.513565 2.497795 3.976319 3.537053 22 H 3.327202 2.142525 3.357751 4.888794 4.206234 23 H 3.256274 2.097178 2.937097 4.456207 4.200720 16 17 18 19 20 16 H 0.000000 17 H 2.422396 0.000000 18 C 3.533904 3.979979 0.000000 19 H 4.183081 4.873903 1.082567 0.000000 20 H 4.218997 4.493023 1.084709 1.739017 0.000000 21 C 2.215683 3.456850 1.569297 2.207411 2.184280 22 H 2.488975 4.247170 2.204215 2.354382 2.891231 23 H 2.577305 3.781481 2.188530 2.915586 2.296445 21 22 23 21 C 0.000000 22 H 1.081819 0.000000 23 H 1.084974 1.739208 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453616 -1.151282 -0.222468 2 8 0 1.996814 -0.005981 0.360775 3 6 0 1.457896 1.141636 -0.218123 4 6 0 0.349972 0.679555 -1.083043 5 6 0 0.344367 -0.682357 -1.078825 6 1 0 -0.042203 1.318935 -1.839367 7 1 0 -0.075515 -1.320079 -1.821123 8 8 0 1.875642 2.233195 0.013844 9 8 0 1.868983 -2.244601 0.005121 10 6 0 -0.844812 0.752491 1.414210 11 6 0 -1.281577 1.370167 0.269859 12 6 0 -1.231957 -1.351079 0.364246 13 6 0 -0.813861 -0.644019 1.456637 14 1 0 -0.318974 1.314851 2.160721 15 1 0 -1.142005 2.429132 0.157026 16 1 0 -1.046809 -2.408219 0.327588 17 1 0 -0.262788 -1.135751 2.233930 18 6 0 -2.375886 0.741337 -0.568139 19 1 0 -2.306109 1.089153 -1.590933 20 1 0 -3.316687 1.112308 -0.175881 21 6 0 -2.362003 -0.826196 -0.495041 22 1 0 -2.312690 -1.262773 -1.483626 23 1 0 -3.282260 -1.179981 -0.042126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2352479 0.8953887 0.6730062 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8393990759 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999716 0.020602 0.001728 -0.011845 Ang= 2.73 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610027687 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0019 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 -0.000135560 -0.000423433 0.001993423 2 8 -0.001152221 0.000089265 -0.000111535 3 6 -0.000606069 0.000165052 0.001645436 4 6 -0.000575465 -0.006944634 -0.002525529 5 6 -0.000426689 0.006332076 -0.001892261 6 1 0.000495359 0.000042092 0.000146195 7 1 -0.000250829 0.000327579 0.000250922 8 8 0.000246040 -0.000139099 -0.000174275 9 8 -0.000082137 0.000359499 -0.000136204 10 6 -0.000162455 -0.001478542 -0.001969924 11 6 -0.001240570 0.001282644 0.003765967 12 6 0.000249886 0.001299167 0.001132670 13 6 -0.000727657 -0.000286223 0.001938204 14 1 0.000035894 -0.000010842 -0.000191862 15 1 -0.000061608 -0.000034775 0.000431622 16 1 -0.000064455 0.000161491 -0.000781789 17 1 -0.000167321 -0.000270566 0.000091217 18 6 0.000383543 0.002794494 -0.001038997 19 1 0.001102654 0.001459192 -0.000086177 20 1 0.000992921 0.001663375 -0.000209692 21 6 -0.000073671 -0.003022659 -0.001614529 22 1 0.001200783 -0.001035255 -0.000325419 23 1 0.001019626 -0.002329897 -0.000337465 ------------------------------------------------------------------- Cartesian Forces: Max 0.006944634 RMS 0.001602353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005071135 RMS 0.000891825 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 19 20 26 27 28 29 30 31 32 33 34 35 37 38 39 41 42 43 44 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05733 0.00084 0.00465 0.00832 0.01545 Eigenvalues --- 0.01821 0.01877 0.02211 0.02232 0.02289 Eigenvalues --- 0.02719 0.03041 0.03494 0.03665 0.04325 Eigenvalues --- 0.04843 0.04962 0.05038 0.05440 0.06538 Eigenvalues --- 0.07029 0.07133 0.07375 0.07854 0.08293 Eigenvalues --- 0.09026 0.09108 0.09810 0.10999 0.11153 Eigenvalues --- 0.11278 0.12691 0.12986 0.14410 0.15410 Eigenvalues --- 0.15927 0.20551 0.21097 0.24600 0.24704 Eigenvalues --- 0.24997 0.27124 0.29283 0.29516 0.31757 Eigenvalues --- 0.34093 0.35509 0.35517 0.35781 0.35799 Eigenvalues --- 0.35809 0.35864 0.36003 0.36064 0.36983 Eigenvalues --- 0.37112 0.39016 0.42009 0.44055 0.58479 Eigenvalues --- 0.62106 1.10354 1.117791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R12 D20 R13 1 0.58579 0.52710 -0.17392 0.15116 0.14431 D18 D7 D15 D46 D67 1 -0.13172 0.12988 -0.12814 -0.12572 0.12315 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06973 0.00189 0.00113 -0.05733 2 R2 -0.00085 0.01411 0.00019 0.00084 3 R3 -0.00016 -0.00797 -0.00058 0.00465 4 R4 0.07065 0.00816 0.00029 0.00832 5 R5 0.00033 0.00834 -0.00023 0.01545 6 R6 -0.00016 -0.00813 0.00013 0.01821 7 R7 0.00133 -0.12303 -0.00015 0.01877 8 R8 0.00123 -0.00294 -0.00028 0.02211 9 R9 -0.42073 0.58579 -0.00043 0.02232 10 R10 0.00125 -0.00281 -0.00032 0.02289 11 R11 -0.40389 0.52710 -0.00008 0.02719 12 R12 0.00909 -0.17392 0.00025 0.03041 13 R13 -0.25335 0.14431 0.00005 0.03494 14 R14 -0.00010 -0.00013 -0.00104 0.03665 15 R15 0.00042 -0.00158 0.00013 0.04325 16 R16 -0.01797 0.00419 -0.00003 0.04843 17 R17 0.01079 -0.09414 0.00003 0.04962 18 R18 0.00043 0.00141 -0.00018 0.05038 19 R19 -0.01897 -0.00302 -0.00027 0.05440 20 R20 -0.00009 0.00122 -0.00025 0.06538 21 R21 0.00011 0.00044 -0.00015 0.07029 22 R22 -0.00023 -0.00041 0.00037 0.07133 23 R23 -0.07313 0.00832 0.00026 0.07375 24 R24 0.00016 0.00061 -0.00019 0.07854 25 R25 -0.00025 -0.00246 -0.00015 0.08293 26 A1 -0.07628 0.00522 -0.00092 0.09026 27 A2 0.06501 -0.00386 -0.00146 0.09108 28 A3 0.00989 -0.00106 0.00233 0.09810 29 A4 0.04316 -0.02865 -0.00040 0.10999 30 A5 -0.07438 0.00065 0.00250 0.11153 31 A6 0.06418 -0.00519 0.00106 0.11278 32 A7 0.00923 0.00461 -0.00063 0.12691 33 A8 0.03196 0.01989 0.00185 0.12986 34 A9 -0.13994 0.01007 0.00043 0.14410 35 A10 0.04278 -0.06537 -0.00010 0.15410 36 A11 0.06567 0.03043 -0.00026 0.15927 37 A12 0.02460 -0.01670 -0.00090 0.20551 38 A13 0.01472 -0.06124 -0.00375 0.21097 39 A14 0.03554 0.01072 -0.00018 0.24600 40 A15 -0.14272 0.00720 -0.00045 0.24704 41 A16 0.03533 -0.05311 0.00001 0.24997 42 A17 0.06604 0.03069 0.00711 0.27124 43 A18 0.04220 -0.01317 -0.00035 0.29283 44 A19 0.00433 -0.05406 -0.00049 0.29516 45 A20 0.05732 0.01950 0.00375 0.31757 46 A21 -0.00960 0.00213 -0.00080 0.34093 47 A22 -0.05033 -0.01865 0.00000 0.35509 48 A23 0.01894 -0.04170 -0.00042 0.35517 49 A24 0.03362 -0.02071 0.00018 0.35781 50 A25 0.03155 -0.06372 -0.00014 0.35799 51 A26 0.05980 0.00213 0.00011 0.35809 52 A27 -0.12847 0.03803 0.00042 0.35864 53 A28 0.03447 0.00952 -0.00020 0.36003 54 A29 0.00997 -0.04567 -0.00010 0.36064 55 A30 0.04944 -0.02053 0.00054 0.36983 56 A31 0.02487 -0.04518 -0.00004 0.37112 57 A32 0.05931 0.01152 -0.00287 0.39016 58 A33 -0.12966 0.02321 0.00148 0.42009 59 A34 0.03536 0.00999 0.00115 0.44055 60 A35 0.05856 0.01598 0.00006 0.58479 61 A36 -0.05104 -0.02434 0.00316 0.62106 62 A37 -0.01021 0.01448 -0.00024 1.10354 63 A38 0.01925 0.01552 0.00043 1.11779 64 A39 0.01523 -0.02102 0.000001000.00000 65 A40 0.02046 0.02073 0.000001000.00000 66 A41 -0.00050 0.00321 0.000001000.00000 67 A42 -0.04169 -0.00273 0.000001000.00000 68 A43 -0.01153 -0.01783 0.000001000.00000 69 A44 0.01954 0.01172 0.000001000.00000 70 A45 0.01819 0.01470 0.000001000.00000 71 A46 0.01677 -0.00717 0.000001000.00000 72 A47 -0.04024 0.00127 0.000001000.00000 73 A48 -0.01232 -0.02042 0.000001000.00000 74 A49 -0.00064 -0.00151 0.000001000.00000 75 D1 -0.21833 0.04404 0.000001000.00000 76 D2 -0.11638 0.02129 0.000001000.00000 77 D3 0.12764 -0.02184 0.000001000.00000 78 D4 0.04749 0.10426 0.000001000.00000 79 D5 0.06262 0.01025 0.000001000.00000 80 D6 0.01319 0.00378 0.000001000.00000 81 D7 -0.06696 0.12988 0.000001000.00000 82 D8 -0.05183 0.03587 0.000001000.00000 83 D9 0.21899 -0.04578 0.000001000.00000 84 D10 0.11630 -0.03896 0.000001000.00000 85 D11 -0.12876 0.02672 0.000001000.00000 86 D12 -0.05195 -0.12054 0.000001000.00000 87 D13 -0.07825 -0.01221 0.000001000.00000 88 D14 -0.01353 0.01912 0.000001000.00000 89 D15 0.06328 -0.12814 0.000001000.00000 90 D16 0.03699 -0.01981 0.000001000.00000 91 D17 0.00006 -0.00269 0.000001000.00000 92 D18 0.14440 -0.13172 0.000001000.00000 93 D19 0.06987 -0.06332 0.000001000.00000 94 D20 -0.14329 0.15116 0.000001000.00000 95 D21 0.00104 0.02212 0.000001000.00000 96 D22 -0.07348 0.09052 0.000001000.00000 97 D23 -0.07091 0.06980 0.000001000.00000 98 D24 0.07342 -0.05924 0.000001000.00000 99 D25 -0.00110 0.00916 0.000001000.00000 100 D26 -0.14207 0.02023 0.000001000.00000 101 D27 -0.06664 0.00664 0.000001000.00000 102 D28 -0.02007 0.00051 0.000001000.00000 103 D29 -0.08582 0.01288 0.000001000.00000 104 D30 -0.01038 -0.00070 0.000001000.00000 105 D31 0.03619 -0.00684 0.000001000.00000 106 D32 -0.00407 0.01794 0.000001000.00000 107 D33 0.07137 0.00436 0.000001000.00000 108 D34 0.11794 -0.00178 0.000001000.00000 109 D35 0.14221 -0.01116 0.000001000.00000 110 D36 0.06452 -0.00562 0.000001000.00000 111 D37 0.01629 -0.00377 0.000001000.00000 112 D38 0.08375 -0.00089 0.000001000.00000 113 D39 0.00607 0.00466 0.000001000.00000 114 D40 -0.04217 0.00651 0.000001000.00000 115 D41 0.00043 -0.00896 0.000001000.00000 116 D42 -0.07726 -0.00342 0.000001000.00000 117 D43 -0.12549 -0.00157 0.000001000.00000 118 D44 0.06713 -0.03362 0.000001000.00000 119 D45 -0.00107 0.01586 0.000001000.00000 120 D46 0.08672 -0.12572 0.000001000.00000 121 D47 0.04839 -0.02328 0.000001000.00000 122 D48 -0.01981 0.02620 0.000001000.00000 123 D49 0.06798 -0.11538 0.000001000.00000 124 D50 0.00089 0.00189 0.000001000.00000 125 D51 -0.01273 0.03176 0.000001000.00000 126 D52 0.01356 -0.01145 0.000001000.00000 127 D53 -0.00007 0.01841 0.000001000.00000 128 D54 -0.02318 0.00989 0.000001000.00000 129 D55 -0.04052 0.00977 0.000001000.00000 130 D56 -0.04809 0.03326 0.000001000.00000 131 D57 -0.04137 0.09065 0.000001000.00000 132 D58 -0.05871 0.09054 0.000001000.00000 133 D59 -0.06628 0.11403 0.000001000.00000 134 D60 0.03685 -0.04503 0.000001000.00000 135 D61 0.01952 -0.04515 0.000001000.00000 136 D62 0.01194 -0.02166 0.000001000.00000 137 D63 -0.08238 0.04742 0.000001000.00000 138 D64 -0.06290 0.02295 0.000001000.00000 139 D65 -0.00026 -0.00127 0.000001000.00000 140 D66 0.01921 -0.02574 0.000001000.00000 141 D67 -0.08706 0.12315 0.000001000.00000 142 D68 -0.06759 0.09868 0.000001000.00000 143 D69 0.06057 -0.04353 0.000001000.00000 144 D70 0.03601 -0.02233 0.000001000.00000 145 D71 0.05354 -0.02065 0.000001000.00000 146 D72 0.06438 -0.12021 0.000001000.00000 147 D73 0.03982 -0.09901 0.000001000.00000 148 D74 0.05735 -0.09733 0.000001000.00000 149 D75 -0.01408 0.00189 0.000001000.00000 150 D76 -0.03864 0.02309 0.000001000.00000 151 D77 -0.02111 0.02477 0.000001000.00000 152 D78 -0.00004 -0.00475 0.000001000.00000 153 D79 -0.00804 -0.03369 0.000001000.00000 154 D80 0.02506 -0.01979 0.000001000.00000 155 D81 0.00886 0.02922 0.000001000.00000 156 D82 0.00086 0.00028 0.000001000.00000 157 D83 0.03396 0.01418 0.000001000.00000 158 D84 -0.02418 0.02034 0.000001000.00000 159 D85 -0.03217 -0.00860 0.000001000.00000 160 D86 0.00092 0.00530 0.000001000.00000 RFO step: Lambda0=2.226097900D-05 Lambda=-6.92509992D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02240420 RMS(Int)= 0.00019298 Iteration 2 RMS(Cart)= 0.00026691 RMS(Int)= 0.00006502 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63679 0.00096 0.00000 -0.00172 -0.00174 2.63505 R2 2.79250 0.00135 0.00000 0.00553 0.00553 2.79803 R3 2.25161 0.00033 0.00000 0.00042 0.00042 2.25203 R4 2.63383 0.00102 0.00000 0.00064 0.00062 2.63446 R5 2.79597 0.00123 0.00000 0.00250 0.00251 2.79848 R6 2.25173 0.00000 0.00000 0.00029 0.00029 2.25202 R7 2.57367 0.00507 0.00000 0.01751 0.01750 2.59117 R8 2.01292 0.00003 0.00000 -0.00018 -0.00018 2.01274 R9 4.21254 0.00092 0.00000 -0.00238 -0.00236 4.21018 R10 2.01236 -0.00009 0.00000 0.00036 0.00036 2.01271 R11 4.23165 0.00098 0.00000 -0.01836 -0.01839 4.21326 R12 2.59232 -0.00223 0.00000 -0.00296 -0.00293 2.58940 R13 2.64089 -0.00020 0.00000 -0.00374 -0.00372 2.63717 R14 2.02653 -0.00015 0.00000 -0.00040 -0.00040 2.02613 R15 2.02969 0.00001 0.00000 -0.00005 -0.00005 2.02964 R16 2.86291 0.00319 0.00000 0.00615 0.00613 2.86904 R17 2.58282 0.00176 0.00000 0.00914 0.00912 2.59194 R18 2.02930 0.00021 0.00000 0.00040 0.00040 2.02969 R19 2.86022 0.00334 0.00000 0.00804 0.00807 2.86829 R20 2.02621 0.00002 0.00000 -0.00009 -0.00009 2.02612 R21 2.04576 -0.00053 0.00000 -0.00164 -0.00164 2.04411 R22 2.04980 0.00022 0.00000 0.00053 0.00053 2.05034 R23 2.96554 -0.00470 0.00000 -0.01838 -0.01836 2.94718 R24 2.04434 -0.00019 0.00000 -0.00039 -0.00039 2.04395 R25 2.05030 0.00002 0.00000 0.00010 0.00010 2.05041 A1 1.84834 0.00022 0.00000 0.00370 0.00367 1.85201 A2 2.13841 0.00007 0.00000 -0.00007 -0.00006 2.13835 A3 2.29636 -0.00029 0.00000 -0.00357 -0.00356 2.29280 A4 1.93019 0.00079 0.00000 0.00208 0.00207 1.93226 A5 1.84958 0.00024 0.00000 0.00258 0.00257 1.85216 A6 2.13871 0.00025 0.00000 -0.00022 -0.00021 2.13850 A7 2.29485 -0.00049 0.00000 -0.00237 -0.00236 2.29249 A8 1.88975 -0.00057 0.00000 -0.00210 -0.00211 1.88764 A9 2.09821 0.00056 0.00000 0.00390 0.00391 2.10212 A10 1.66747 0.00033 0.00000 -0.01441 -0.01432 1.65315 A11 2.21545 0.00009 0.00000 0.00080 0.00080 2.21625 A12 1.88064 -0.00067 0.00000 -0.00288 -0.00318 1.87746 A13 1.54629 0.00024 0.00000 0.00958 0.00972 1.55601 A14 1.89234 -0.00059 0.00000 -0.00458 -0.00458 1.88776 A15 2.10586 0.00045 0.00000 -0.00297 -0.00301 2.10285 A16 1.63102 0.00067 0.00000 0.01290 0.01303 1.64405 A17 2.21219 0.00021 0.00000 0.00343 0.00343 2.21563 A18 1.87918 -0.00079 0.00000 -0.00021 -0.00048 1.87870 A19 1.56361 0.00006 0.00000 -0.00167 -0.00154 1.56207 A20 2.07411 0.00053 0.00000 0.00081 0.00081 2.07492 A21 2.09520 -0.00037 0.00000 -0.00096 -0.00096 2.09424 A22 2.08522 -0.00005 0.00000 0.00051 0.00050 2.08572 A23 1.70495 0.00013 0.00000 0.00361 0.00363 1.70858 A24 1.71791 -0.00041 0.00000 -0.00051 -0.00042 1.71749 A25 1.63522 0.00049 0.00000 0.00301 0.00287 1.63809 A26 2.08311 -0.00048 0.00000 -0.00343 -0.00345 2.07966 A27 2.09962 0.00002 0.00000 -0.00109 -0.00109 2.09852 A28 2.03196 0.00039 0.00000 0.00216 0.00217 2.03413 A29 1.71655 -0.00025 0.00000 -0.00602 -0.00614 1.71041 A30 1.72199 -0.00049 0.00000 -0.00361 -0.00350 1.71849 A31 1.62697 0.00066 0.00000 0.01359 0.01359 1.64057 A32 2.07580 0.00019 0.00000 0.00396 0.00395 2.07976 A33 2.09757 -0.00056 0.00000 -0.00295 -0.00293 2.09463 A34 2.03838 0.00040 0.00000 -0.00259 -0.00260 2.03578 A35 2.07821 -0.00047 0.00000 -0.00353 -0.00359 2.07462 A36 2.08481 0.00003 0.00000 0.00074 0.00075 2.08556 A37 2.09367 0.00049 0.00000 0.00198 0.00201 2.09568 A38 1.92057 0.00096 0.00000 0.01034 0.01035 1.93091 A39 1.85929 0.00082 0.00000 0.00643 0.00644 1.86572 A40 1.96324 0.00056 0.00000 -0.00020 -0.00026 1.96299 A41 1.86260 0.00017 0.00000 0.00047 0.00036 1.86296 A42 1.94375 -0.00099 0.00000 -0.00499 -0.00504 1.93871 A43 1.90969 -0.00148 0.00000 -0.01176 -0.01171 1.89798 A44 1.95999 0.00017 0.00000 0.00265 0.00262 1.96262 A45 1.92284 0.00097 0.00000 0.00945 0.00945 1.93229 A46 1.85792 0.00123 0.00000 0.00660 0.00659 1.86451 A47 1.94007 -0.00060 0.00000 -0.00178 -0.00187 1.93820 A48 1.91522 -0.00184 0.00000 -0.01697 -0.01692 1.89830 A49 1.86350 0.00011 0.00000 -0.00003 -0.00014 1.86336 D1 -0.16132 0.00048 0.00000 0.01037 0.01046 -0.15086 D2 2.99276 0.00027 0.00000 0.00604 0.00616 2.99892 D3 0.10206 -0.00039 0.00000 -0.01039 -0.01044 0.09162 D4 2.86874 -0.00019 0.00000 -0.01967 -0.01962 2.84911 D5 -1.81628 0.00032 0.00000 -0.01417 -0.01395 -1.83023 D6 -3.05361 -0.00015 0.00000 -0.00547 -0.00556 -3.05916 D7 -0.28693 0.00005 0.00000 -0.01475 -0.01474 -0.30167 D8 1.31124 0.00056 0.00000 -0.00925 -0.00907 1.30218 D9 0.15628 -0.00046 0.00000 -0.00683 -0.00689 0.14939 D10 -2.99415 -0.00038 0.00000 -0.00701 -0.00710 -3.00125 D11 -0.08795 0.00032 0.00000 0.00036 0.00037 -0.08758 D12 -2.83902 0.00013 0.00000 -0.00570 -0.00572 -2.84474 D13 1.84537 -0.00041 0.00000 -0.00884 -0.00902 1.83635 D14 3.06359 0.00022 0.00000 0.00054 0.00058 3.06418 D15 0.31252 0.00003 0.00000 -0.00552 -0.00550 0.30702 D16 -1.28627 -0.00050 0.00000 -0.00866 -0.00880 -1.29508 D17 -0.00870 0.00005 0.00000 0.00622 0.00622 -0.00247 D18 -2.74624 -0.00022 0.00000 0.01814 0.01812 -2.72812 D19 1.73566 0.00026 0.00000 0.01884 0.01888 1.75454 D20 2.70876 0.00037 0.00000 0.01361 0.01364 2.72240 D21 -0.02879 0.00010 0.00000 0.02554 0.02555 -0.00324 D22 -1.83007 0.00058 0.00000 0.02624 0.02630 -1.80377 D23 -1.79358 0.00017 0.00000 0.02446 0.02443 -1.76916 D24 1.75205 -0.00009 0.00000 0.03639 0.03633 1.78838 D25 -0.04923 0.00039 0.00000 0.03709 0.03709 -0.01214 D26 -0.91900 0.00097 0.00000 -0.02117 -0.02121 -0.94021 D27 1.19870 0.00041 0.00000 -0.02394 -0.02398 1.17472 D28 -3.03530 0.00084 0.00000 -0.02121 -0.02125 -3.05655 D29 1.02205 0.00034 0.00000 -0.02957 -0.02954 0.99251 D30 3.13975 -0.00023 0.00000 -0.03235 -0.03231 3.10743 D31 -1.09426 0.00020 0.00000 -0.02962 -0.02958 -1.12384 D32 -3.01737 0.00038 0.00000 -0.02562 -0.02560 -3.04297 D33 -0.89967 -0.00019 0.00000 -0.02840 -0.02838 -0.92805 D34 1.14951 0.00024 0.00000 -0.02567 -0.02564 1.12387 D35 0.99545 -0.00076 0.00000 -0.03602 -0.03599 0.95947 D36 -1.11869 -0.00076 0.00000 -0.03760 -0.03759 -1.15629 D37 3.10981 -0.00123 0.00000 -0.03717 -0.03717 3.07264 D38 -0.93450 -0.00023 0.00000 -0.03578 -0.03576 -0.97027 D39 -3.04865 -0.00023 0.00000 -0.03736 -0.03737 -3.08602 D40 1.17986 -0.00070 0.00000 -0.03693 -0.03695 1.14291 D41 3.10190 -0.00028 0.00000 -0.03875 -0.03872 3.06318 D42 0.98776 -0.00028 0.00000 -0.04033 -0.04033 0.94742 D43 -1.06692 -0.00075 0.00000 -0.03991 -0.03991 -1.10684 D44 -1.12810 -0.00101 0.00000 -0.00268 -0.00255 -1.13065 D45 -2.94704 -0.00048 0.00000 -0.00332 -0.00330 -2.95034 D46 0.59742 -0.00035 0.00000 0.00283 0.00281 0.60022 D47 1.75732 -0.00052 0.00000 -0.00100 -0.00090 1.75642 D48 -0.06162 0.00001 0.00000 -0.00164 -0.00165 -0.06327 D49 -2.80035 0.00014 0.00000 0.00451 0.00446 -2.79589 D50 -0.01183 0.00015 0.00000 0.00757 0.00758 -0.00425 D51 2.88451 0.00042 0.00000 0.00414 0.00411 2.88862 D52 -2.89874 -0.00029 0.00000 0.00612 0.00616 -2.89258 D53 -0.00241 -0.00002 0.00000 0.00270 0.00269 0.00028 D54 -0.95293 0.00065 0.00000 -0.00916 -0.00919 -0.96212 D55 -2.96565 -0.00047 0.00000 -0.01839 -0.01846 -2.98411 D56 1.22528 0.00049 0.00000 -0.00799 -0.00810 1.21719 D57 -2.71787 0.00019 0.00000 -0.01502 -0.01499 -2.73286 D58 1.55259 -0.00093 0.00000 -0.02425 -0.02426 1.52833 D59 -0.53966 0.00003 0.00000 -0.01385 -0.01389 -0.55356 D60 0.81523 0.00051 0.00000 -0.00782 -0.00780 0.80742 D61 -1.19749 -0.00061 0.00000 -0.01705 -0.01708 -1.21457 D62 2.99344 0.00035 0.00000 -0.00665 -0.00671 2.98673 D63 1.12486 0.00083 0.00000 0.00649 0.00639 1.13125 D64 -1.77021 0.00062 0.00000 0.01011 0.01007 -1.76014 D65 2.95359 0.00015 0.00000 -0.00028 -0.00033 2.95327 D66 0.05853 -0.00006 0.00000 0.00335 0.00334 0.06187 D67 -0.59754 0.00033 0.00000 -0.00518 -0.00521 -0.60276 D68 2.79058 0.00012 0.00000 -0.00156 -0.00154 2.78904 D69 -1.18992 -0.00046 0.00000 -0.00559 -0.00544 -1.19536 D70 0.98284 -0.00039 0.00000 0.00111 0.00122 0.98405 D71 2.99700 0.00090 0.00000 0.00942 0.00955 3.00655 D72 0.58324 -0.00045 0.00000 -0.00493 -0.00494 0.57830 D73 2.75600 -0.00038 0.00000 0.00177 0.00172 2.75771 D74 -1.51303 0.00091 0.00000 0.01008 0.01005 -1.50298 D75 -2.95941 -0.00031 0.00000 -0.00824 -0.00820 -2.96761 D76 -0.78665 -0.00025 0.00000 -0.00154 -0.00155 -0.78820 D77 1.22751 0.00105 0.00000 0.00677 0.00678 1.23429 D78 -0.02950 0.00000 0.00000 0.01262 0.01265 -0.01685 D79 -2.19270 -0.00094 0.00000 -0.00039 -0.00032 -2.19302 D80 2.03319 0.00044 0.00000 0.01138 0.01141 2.04460 D81 2.13593 0.00093 0.00000 0.02229 0.02224 2.15817 D82 -0.02727 -0.00002 0.00000 0.00927 0.00927 -0.01800 D83 -2.08457 0.00137 0.00000 0.02104 0.02100 -2.06357 D84 -2.09230 -0.00039 0.00000 0.01247 0.01247 -2.07983 D85 2.02769 -0.00133 0.00000 -0.00054 -0.00050 2.02719 D86 -0.02961 0.00005 0.00000 0.01123 0.01123 -0.01838 Item Value Threshold Converged? Maximum Force 0.005071 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.109219 0.001800 NO RMS Displacement 0.022383 0.001200 NO Predicted change in Energy=-3.466816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582908 1.159627 -0.207969 2 8 0 -2.114959 0.020127 0.394395 3 6 0 -1.610291 -1.134287 -0.202379 4 6 0 -0.534855 -0.687742 -1.117297 5 6 0 -0.517267 0.683333 -1.118947 6 1 0 -0.175508 -1.334047 -1.883838 7 1 0 -0.138834 1.317788 -1.886185 8 8 0 -2.026654 -2.221567 0.051889 9 8 0 -1.974997 2.257458 0.039496 10 6 0 0.745886 -0.723349 1.339993 11 6 0 1.124379 -1.380076 0.198486 12 6 0 1.143737 1.339389 0.215820 13 6 0 0.753113 0.672134 1.348719 14 1 0 0.233937 -1.253602 2.118656 15 1 0 0.954125 -2.437808 0.122454 16 1 0 0.987364 2.400155 0.153045 17 1 0 0.246813 1.197726 2.134193 18 6 0 2.209227 -0.801647 -0.692324 19 1 0 2.112937 -1.176286 -1.702494 20 1 0 3.157484 -1.167324 -0.312464 21 6 0 2.228856 0.757675 -0.671843 22 1 0 2.160445 1.160268 -1.673405 23 1 0 3.178596 1.089469 -0.265401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394411 0.000000 3 C 2.294083 1.394094 0.000000 4 C 2.310425 2.298482 1.480891 0.000000 5 C 1.480651 2.298406 2.310528 1.371189 0.000000 6 H 3.317788 3.284144 2.219417 1.065095 2.184417 7 H 2.219633 3.284820 3.318593 2.184073 1.065081 8 O 3.420074 2.269427 1.191717 2.438253 3.476716 9 O 1.191725 2.269624 3.419861 3.476548 2.438204 10 C 3.371211 3.103441 2.845935 2.771252 3.101724 11 C 3.734260 3.534439 2.774802 2.227929 2.947590 12 C 2.765232 3.520148 3.725403 2.950277 2.229562 13 C 2.849197 3.092198 3.354807 3.096668 2.775493 14 H 3.812845 3.180059 2.966920 3.373815 3.846830 15 H 4.414436 3.941405 2.894980 2.610895 3.667095 16 H 2.876724 3.917550 4.400729 3.669609 2.613304 17 H 2.972382 3.160951 3.787702 3.839034 3.381027 18 C 4.296683 4.533747 3.865154 2.779130 3.133838 19 H 4.620537 4.868619 4.014291 2.755347 3.273634 20 H 5.281755 5.450537 4.769160 3.809347 4.192749 21 C 3.860867 4.533164 4.305690 3.150517 2.783275 22 H 4.019974 4.884138 4.652671 3.314972 2.775794 23 H 4.762367 5.440639 5.280388 4.204037 3.814824 6 7 8 9 10 6 H 0.000000 7 H 2.652089 0.000000 8 O 2.821608 4.455000 0.000000 9 O 4.453795 2.821830 4.479340 0.000000 10 C 3.408079 3.918825 3.404533 4.240249 0.000000 11 C 2.455178 3.635936 3.264752 4.781534 1.370249 12 C 3.646400 2.462495 4.770604 3.255833 2.382633 13 C 3.916187 3.417168 4.216915 3.416124 1.395529 14 H 4.024187 4.773862 3.212282 4.640026 1.072183 15 H 2.553344 4.397009 2.989445 5.534633 2.113086 16 H 4.409697 2.568716 5.518592 2.967969 3.350140 17 H 4.767893 4.040616 4.603934 3.232218 2.137840 18 C 2.718477 3.380932 4.529096 5.234637 2.505556 19 H 2.301033 3.365207 4.615917 5.615722 3.366111 20 H 3.688611 4.417929 5.302779 6.180241 2.956946 21 C 3.409574 2.719248 5.244906 4.519705 2.905188 22 H 3.423823 2.314470 5.652013 4.608659 3.824861 23 H 4.443285 3.699244 6.177237 5.293079 3.432444 11 12 13 14 15 11 C 0.000000 12 C 2.719589 0.000000 13 C 2.381687 1.371596 0.000000 14 H 2.120362 3.342473 2.137944 0.000000 15 H 1.074041 3.783105 3.349009 2.430193 0.000000 16 H 3.782986 1.074066 2.114372 4.216778 4.838174 17 H 3.340980 2.122427 1.072174 2.451411 4.214794 18 C 1.518229 2.558130 2.908290 3.465205 2.217243 19 H 2.152325 3.308761 3.817810 4.258851 2.502942 20 H 2.107095 3.258507 3.453133 3.803277 2.580324 21 C 2.558773 1.517834 2.503558 3.976408 3.530858 22 H 3.321259 2.152894 3.369286 4.890597 4.198389 23 H 3.245558 2.105868 2.943215 4.454742 4.188124 16 17 18 19 20 16 H 0.000000 17 H 2.432941 0.000000 18 C 3.529750 3.979669 0.000000 19 H 4.183404 4.882471 1.081697 0.000000 20 H 4.201551 4.477901 1.084991 1.738776 0.000000 21 C 2.217991 3.463522 1.559580 2.194512 2.167285 22 H 2.499872 4.261596 2.194086 2.337218 2.874706 23 H 2.587371 3.790135 2.167547 2.886955 2.257383 21 22 23 21 C 0.000000 22 H 1.081614 0.000000 23 H 1.085029 1.739000 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454369 -1.148772 -0.222001 2 8 0 2.000897 -0.002381 0.353738 3 6 0 1.456779 1.145310 -0.220929 4 6 0 0.345546 0.685303 -1.084985 5 6 0 0.342963 -0.685883 -1.083881 6 1 0 -0.055603 1.326175 -1.835178 7 1 0 -0.063214 -1.325902 -1.832075 8 8 0 1.872380 2.237554 0.012454 9 8 0 1.869415 -2.241784 0.008802 10 6 0 -0.821641 0.711660 1.428342 11 6 0 -1.259200 1.362023 0.304442 12 6 0 -1.247870 -1.357452 0.326506 13 6 0 -0.813132 -0.683799 1.439372 14 1 0 -0.280429 1.248961 2.181982 15 1 0 -1.104236 2.421402 0.219187 16 1 0 -1.082893 -2.416568 0.258141 17 1 0 -0.265651 -1.202327 2.201575 18 6 0 -2.377283 0.770084 -0.534914 19 1 0 -2.331472 1.143809 -1.548966 20 1 0 -3.311110 1.126125 -0.112533 21 6 0 -2.378823 -0.789317 -0.511341 22 1 0 -2.351929 -1.193064 -1.514413 23 1 0 -3.305252 -1.130669 -0.061346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2369832 0.8948501 0.6724618 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7136424997 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006315 -0.001575 0.001593 Ang= -0.77 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610360575 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0019 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 -0.000153262 -0.000196570 -0.000154681 2 8 -0.000031870 0.000014576 -0.000087639 3 6 -0.000007317 0.000168474 -0.000075090 4 6 0.000334925 0.000217519 0.000167349 5 6 0.000207058 -0.000312089 0.000400882 6 1 -0.000093804 0.000120641 -0.000139858 7 1 -0.000041150 -0.000043909 -0.000084103 8 8 0.000061160 -0.000039182 0.000060636 9 8 0.000115360 0.000051645 0.000128038 10 6 -0.000403643 0.000474389 0.000672188 11 6 0.000078500 -0.000406808 -0.001242342 12 6 -0.000203309 -0.000245224 0.000200247 13 6 0.000236700 0.000385383 -0.000174881 14 1 0.000099333 -0.000011146 0.000090856 15 1 0.000037394 -0.000021944 0.000013940 16 1 -0.000047880 -0.000057440 -0.000052149 17 1 0.000003703 0.000062134 -0.000046035 18 6 0.000065790 -0.000289600 0.000161024 19 1 -0.000006337 -0.000057993 0.000037931 20 1 -0.000058442 -0.000076356 0.000038469 21 6 -0.000023781 0.000133010 0.000075147 22 1 -0.000111428 0.000070689 0.000001163 23 1 -0.000057700 0.000059800 0.000008908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001242342 RMS 0.000236418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000950481 RMS 0.000110375 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 19 20 26 27 28 29 30 31 32 33 34 38 39 41 42 43 44 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05333 -0.00008 0.00460 0.01104 0.01516 Eigenvalues --- 0.01827 0.01901 0.02164 0.02243 0.02284 Eigenvalues --- 0.02739 0.03077 0.03499 0.03636 0.04270 Eigenvalues --- 0.04839 0.04931 0.05064 0.05455 0.06549 Eigenvalues --- 0.06987 0.07102 0.07331 0.07824 0.08291 Eigenvalues --- 0.08948 0.09130 0.09851 0.10931 0.11185 Eigenvalues --- 0.11297 0.12635 0.12944 0.14414 0.15411 Eigenvalues --- 0.15917 0.20564 0.21164 0.24614 0.24706 Eigenvalues --- 0.24989 0.27389 0.29289 0.29539 0.31874 Eigenvalues --- 0.34054 0.35509 0.35516 0.35781 0.35800 Eigenvalues --- 0.35810 0.35868 0.36004 0.36064 0.36997 Eigenvalues --- 0.37112 0.39322 0.42059 0.44050 0.58454 Eigenvalues --- 0.62085 1.10353 1.117751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R12 D20 R13 1 0.58450 0.52697 -0.16391 0.14686 0.14493 D18 R7 D46 D59 D67 1 -0.13844 -0.13255 -0.12995 0.12131 0.12103 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06997 -0.00420 -0.00039 -0.05333 2 R2 -0.00056 0.01267 0.00014 -0.00008 3 R3 -0.00018 -0.00692 -0.00005 0.00460 4 R4 0.07021 0.00511 -0.00011 0.01104 5 R5 -0.00005 0.00857 0.00004 0.01516 6 R6 -0.00018 -0.00801 -0.00006 0.01827 7 R7 0.00099 -0.13255 -0.00003 0.01901 8 R8 0.00129 -0.00291 -0.00013 0.02164 9 R9 -0.42196 0.58450 -0.00003 0.02243 10 R10 0.00129 -0.00341 0.00006 0.02284 11 R11 -0.40412 0.52697 -0.00005 0.02739 12 R12 0.01000 -0.16391 0.00006 0.03077 13 R13 -0.25286 0.14493 0.00007 0.03499 14 R14 -0.00009 -0.00002 -0.00003 0.03636 15 R15 0.00044 -0.00123 0.00003 0.04270 16 R16 -0.01856 0.00060 -0.00002 0.04839 17 R17 0.01040 -0.10095 -0.00007 0.04931 18 R18 0.00044 0.00092 0.00006 0.05064 19 R19 -0.01836 -0.00566 0.00003 0.05455 20 R20 -0.00009 0.00151 0.00007 0.06549 21 R21 0.00018 0.00134 0.00000 0.06987 22 R22 -0.00026 -0.00112 -0.00004 0.07102 23 R23 -0.07187 0.01404 -0.00003 0.07331 24 R24 0.00019 0.00075 -0.00002 0.07824 25 R25 -0.00026 -0.00266 -0.00002 0.08291 26 A1 -0.07516 0.00442 -0.00004 0.08948 27 A2 0.06452 -0.00170 0.00007 0.09130 28 A3 0.00974 -0.00256 -0.00001 0.09851 29 A4 0.04406 -0.02664 0.00002 0.10931 30 A5 -0.07439 0.00004 -0.00006 0.11185 31 A6 0.06409 -0.00460 -0.00015 0.11297 32 A7 0.00931 0.00465 0.00002 0.12635 33 A8 0.03322 0.01970 -0.00001 0.12944 34 A9 -0.13983 0.01024 -0.00007 0.14414 35 A10 0.04294 -0.06313 -0.00002 0.15411 36 A11 0.06446 0.02921 -0.00002 0.15917 37 A12 0.02501 -0.01643 0.00015 0.20564 38 A13 0.01501 -0.06257 0.00010 0.21164 39 A14 0.03468 0.01292 -0.00003 0.24614 40 A15 -0.14254 0.00954 0.00005 0.24706 41 A16 0.03661 -0.05616 0.00001 0.24989 42 A17 0.06545 0.02846 -0.00044 0.27389 43 A18 0.04166 -0.00954 0.00007 0.29289 44 A19 0.00482 -0.05672 0.00009 0.29539 45 A20 0.05744 0.01899 -0.00023 0.31874 46 A21 -0.00957 0.00297 -0.00025 0.34054 47 A22 -0.05034 -0.01850 0.00001 0.35509 48 A23 0.01962 -0.04665 -0.00004 0.35516 49 A24 0.03383 -0.01817 -0.00002 0.35781 50 A25 0.03162 -0.06377 0.00002 0.35800 51 A26 0.05912 0.00429 0.00003 0.35810 52 A27 -0.12867 0.03760 -0.00012 0.35868 53 A28 0.03449 0.00962 0.00005 0.36004 54 A29 0.01146 -0.04504 0.00003 0.36064 55 A30 0.04957 -0.02249 -0.00021 0.36997 56 A31 0.02472 -0.04750 0.00001 0.37112 57 A32 0.05924 0.00922 0.00102 0.39322 58 A33 -0.12978 0.02482 -0.00038 0.42059 59 A34 0.03483 0.01263 -0.00007 0.44050 60 A35 0.05795 0.01730 -0.00003 0.58454 61 A36 -0.05038 -0.02413 -0.00025 0.62085 62 A37 -0.01014 0.01140 -0.00001 1.10353 63 A38 0.01883 0.01339 0.00002 1.11775 64 A39 0.01558 -0.02283 0.000001000.00000 65 A40 0.01960 0.02166 0.000001000.00000 66 A41 -0.00120 0.00219 0.000001000.00000 67 A42 -0.04116 -0.00177 0.000001000.00000 68 A43 -0.01103 -0.01517 0.000001000.00000 69 A44 0.01990 0.01117 0.000001000.00000 70 A45 0.01789 0.01302 0.000001000.00000 71 A46 0.01636 -0.00905 0.000001000.00000 72 A47 -0.04072 0.00016 0.000001000.00000 73 A48 -0.01159 -0.01492 0.000001000.00000 74 A49 -0.00119 -0.00212 0.000001000.00000 75 D1 -0.21812 0.06043 0.000001000.00000 76 D2 -0.11560 0.04257 0.000001000.00000 77 D3 0.12775 -0.02935 0.000001000.00000 78 D4 0.04845 0.09780 0.000001000.00000 79 D5 0.06248 -0.00056 0.000001000.00000 80 D6 0.01286 -0.00927 0.000001000.00000 81 D7 -0.06643 0.11788 0.000001000.00000 82 D8 -0.05241 0.01952 0.000001000.00000 83 D9 0.21815 -0.06448 0.000001000.00000 84 D10 0.11598 -0.05489 0.000001000.00000 85 D11 -0.12764 0.04042 0.000001000.00000 86 D12 -0.04884 -0.10618 0.000001000.00000 87 D13 -0.07756 0.00293 0.000001000.00000 88 D14 -0.01322 0.02972 0.000001000.00000 89 D15 0.06558 -0.11688 0.000001000.00000 90 D16 0.03686 -0.00777 0.000001000.00000 91 D17 -0.00024 -0.00646 0.000001000.00000 92 D18 0.14523 -0.13844 0.000001000.00000 93 D19 0.07057 -0.06818 0.000001000.00000 94 D20 -0.14431 0.14686 0.000001000.00000 95 D21 0.00116 0.01487 0.000001000.00000 96 D22 -0.07351 0.08514 0.000001000.00000 97 D23 -0.07121 0.06324 0.000001000.00000 98 D24 0.07426 -0.06875 0.000001000.00000 99 D25 -0.00041 0.00151 0.000001000.00000 100 D26 -0.14045 0.02035 0.000001000.00000 101 D27 -0.06533 0.00828 0.000001000.00000 102 D28 -0.01849 0.00245 0.000001000.00000 103 D29 -0.08385 0.01464 0.000001000.00000 104 D30 -0.00872 0.00257 0.000001000.00000 105 D31 0.03811 -0.00325 0.000001000.00000 106 D32 -0.00274 0.01750 0.000001000.00000 107 D33 0.07239 0.00543 0.000001000.00000 108 D34 0.11922 -0.00039 0.000001000.00000 109 D35 0.14381 -0.00694 0.000001000.00000 110 D36 0.06647 0.00084 0.000001000.00000 111 D37 0.01799 0.00118 0.000001000.00000 112 D38 0.08510 0.00177 0.000001000.00000 113 D39 0.00776 0.00956 0.000001000.00000 114 D40 -0.04072 0.00989 0.000001000.00000 115 D41 0.00241 -0.00377 0.000001000.00000 116 D42 -0.07493 0.00401 0.000001000.00000 117 D43 -0.12341 0.00435 0.000001000.00000 118 D44 0.06771 -0.03487 0.000001000.00000 119 D45 -0.00103 0.01384 0.000001000.00000 120 D46 0.08690 -0.12995 0.000001000.00000 121 D47 0.04954 -0.02228 0.000001000.00000 122 D48 -0.01921 0.02643 0.000001000.00000 123 D49 0.06873 -0.11736 0.000001000.00000 124 D50 0.00098 0.00331 0.000001000.00000 125 D51 -0.01187 0.02538 0.000001000.00000 126 D52 0.01312 -0.01237 0.000001000.00000 127 D53 0.00027 0.00970 0.000001000.00000 128 D54 -0.02286 0.01072 0.000001000.00000 129 D55 -0.04004 0.01406 0.000001000.00000 130 D56 -0.04791 0.03484 0.000001000.00000 131 D57 -0.04106 0.09718 0.000001000.00000 132 D58 -0.05823 0.10053 0.000001000.00000 133 D59 -0.06611 0.12131 0.000001000.00000 134 D60 0.03778 -0.04156 0.000001000.00000 135 D61 0.02060 -0.03822 0.000001000.00000 136 D62 0.01273 -0.01744 0.000001000.00000 137 D63 -0.08200 0.04351 0.000001000.00000 138 D64 -0.06328 0.02648 0.000001000.00000 139 D65 0.00063 -0.00796 0.000001000.00000 140 D66 0.01934 -0.02499 0.000001000.00000 141 D67 -0.08728 0.12103 0.000001000.00000 142 D68 -0.06857 0.10400 0.000001000.00000 143 D69 0.06140 -0.03851 0.000001000.00000 144 D70 0.03644 -0.01995 0.000001000.00000 145 D71 0.05360 -0.02084 0.000001000.00000 146 D72 0.06507 -0.11520 0.000001000.00000 147 D73 0.04011 -0.09664 0.000001000.00000 148 D74 0.05727 -0.09753 0.000001000.00000 149 D75 -0.01378 0.00976 0.000001000.00000 150 D76 -0.03873 0.02832 0.000001000.00000 151 D77 -0.02158 0.02743 0.000001000.00000 152 D78 -0.00012 -0.00971 0.000001000.00000 153 D79 -0.00741 -0.03542 0.000001000.00000 154 D80 0.02469 -0.02387 0.000001000.00000 155 D81 0.00785 0.02293 0.000001000.00000 156 D82 0.00056 -0.00278 0.000001000.00000 157 D83 0.03266 0.00877 0.000001000.00000 158 D84 -0.02416 0.01535 0.000001000.00000 159 D85 -0.03145 -0.01036 0.000001000.00000 160 D86 0.00064 0.00119 0.000001000.00000 RFO step: Lambda0=2.860490301D-06 Lambda=-1.81775253D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13051910 RMS(Int)= 0.01122037 Iteration 2 RMS(Cart)= 0.01229861 RMS(Int)= 0.00214994 Iteration 3 RMS(Cart)= 0.00013586 RMS(Int)= 0.00214610 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00214610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63505 -0.00011 0.00000 -0.00489 -0.00461 2.63045 R2 2.79803 -0.00004 0.00000 0.00584 0.00554 2.80356 R3 2.25203 0.00004 0.00000 -0.00077 -0.00077 2.25126 R4 2.63446 -0.00007 0.00000 0.00364 0.00410 2.63856 R5 2.79848 -0.00006 0.00000 -0.00643 -0.00641 2.79207 R6 2.25202 0.00003 0.00000 0.00045 0.00045 2.25247 R7 2.59117 -0.00034 0.00000 -0.01661 -0.01884 2.57233 R8 2.01274 0.00000 0.00000 -0.00094 -0.00094 2.01180 R9 4.21018 -0.00020 0.00000 0.05414 0.05373 4.26390 R10 2.01271 0.00002 0.00000 0.00126 0.00126 2.01397 R11 4.21326 -0.00019 0.00000 -0.03322 -0.03397 4.17929 R12 2.58940 0.00095 0.00000 -0.00403 -0.00379 2.58561 R13 2.63717 0.00008 0.00000 0.00140 0.00252 2.63968 R14 2.02613 0.00002 0.00000 -0.00027 -0.00027 2.02586 R15 2.02964 0.00001 0.00000 -0.00098 -0.00098 2.02867 R16 2.86904 -0.00029 0.00000 -0.01588 -0.01538 2.85366 R17 2.59194 -0.00040 0.00000 -0.00596 -0.00510 2.58684 R18 2.02969 -0.00005 0.00000 -0.00035 -0.00035 2.02934 R19 2.86829 -0.00010 0.00000 -0.00856 -0.00844 2.85985 R20 2.02612 -0.00001 0.00000 -0.00072 -0.00072 2.02540 R21 2.04411 -0.00001 0.00000 -0.00077 -0.00077 2.04334 R22 2.05034 -0.00001 0.00000 -0.00017 -0.00017 2.05016 R23 2.94718 0.00027 0.00000 0.01730 0.01795 2.96513 R24 2.04395 0.00003 0.00000 0.00144 0.00144 2.04540 R25 2.05041 -0.00003 0.00000 -0.00117 -0.00117 2.04924 A1 1.85201 0.00000 0.00000 0.00278 0.00171 1.85372 A2 2.13835 0.00002 0.00000 0.00118 0.00170 2.14004 A3 2.29280 -0.00002 0.00000 -0.00394 -0.00339 2.28940 A4 1.93226 -0.00009 0.00000 -0.00660 -0.00619 1.92607 A5 1.85216 0.00005 0.00000 -0.00095 -0.00160 1.85056 A6 2.13850 0.00000 0.00000 -0.00075 -0.00048 2.13802 A7 2.29249 -0.00004 0.00000 0.00162 0.00196 2.29444 A8 1.88764 -0.00002 0.00000 0.00571 0.00565 1.89330 A9 2.10212 0.00003 0.00000 0.01369 0.01395 2.11608 A10 1.65315 -0.00001 0.00000 -0.09103 -0.08675 1.56640 A11 2.21625 -0.00003 0.00000 -0.00305 -0.00375 2.21250 A12 1.87746 0.00002 0.00000 0.00836 0.00017 1.87763 A13 1.55601 0.00003 0.00000 0.03375 0.03682 1.59283 A14 1.88776 0.00005 0.00000 -0.00346 -0.00231 1.88545 A15 2.10285 0.00003 0.00000 -0.01323 -0.01329 2.08956 A16 1.64405 -0.00010 0.00000 0.06882 0.07214 1.71619 A17 2.21563 -0.00010 0.00000 0.00706 0.00619 2.22181 A18 1.87870 0.00013 0.00000 -0.00393 -0.01247 1.86624 A19 1.56207 0.00001 0.00000 -0.03416 -0.03008 1.53198 A20 2.07492 -0.00011 0.00000 -0.00016 -0.00275 2.07217 A21 2.09424 0.00009 0.00000 0.00658 0.00771 2.10196 A22 2.08572 0.00003 0.00000 0.00015 0.00101 2.08673 A23 1.70858 -0.00008 0.00000 0.02067 0.01974 1.72832 A24 1.71749 0.00006 0.00000 -0.01283 -0.01073 1.70676 A25 1.63809 0.00005 0.00000 0.00491 0.00318 1.64127 A26 2.07966 0.00008 0.00000 0.00247 0.00298 2.08264 A27 2.09852 -0.00007 0.00000 -0.02210 -0.02427 2.07425 A28 2.03413 -0.00002 0.00000 0.01425 0.01616 2.05030 A29 1.71041 0.00009 0.00000 -0.01220 -0.01221 1.69820 A30 1.71849 0.00002 0.00000 0.00102 0.00348 1.72197 A31 1.64057 -0.00011 0.00000 -0.00771 -0.01097 1.62960 A32 2.07976 -0.00010 0.00000 0.00738 0.00751 2.08727 A33 2.09463 0.00011 0.00000 0.02069 0.01875 2.11338 A34 2.03578 -0.00001 0.00000 -0.02046 -0.01849 2.01730 A35 2.07462 0.00002 0.00000 0.00172 -0.00030 2.07432 A36 2.08556 0.00005 0.00000 0.00341 0.00424 2.08980 A37 2.09568 -0.00008 0.00000 -0.00541 -0.00443 2.09125 A38 1.93091 -0.00005 0.00000 0.00395 0.00689 1.93781 A39 1.86572 0.00002 0.00000 -0.01565 -0.01337 1.85235 A40 1.96299 -0.00010 0.00000 -0.00443 -0.01283 1.95016 A41 1.86296 -0.00002 0.00000 0.00408 0.00277 1.86573 A42 1.93871 0.00006 0.00000 0.00435 0.00652 1.94523 A43 1.89798 0.00010 0.00000 0.00746 0.01003 1.90801 A44 1.96262 0.00011 0.00000 0.00336 -0.00461 1.95801 A45 1.93229 -0.00006 0.00000 -0.01362 -0.01105 1.92123 A46 1.86451 -0.00012 0.00000 -0.00140 0.00099 1.86550 A47 1.93820 -0.00004 0.00000 0.01151 0.01307 1.95127 A48 1.89830 0.00008 0.00000 0.00439 0.00747 1.90577 A49 1.86336 0.00003 0.00000 -0.00485 -0.00616 1.85720 D1 -0.15086 -0.00001 0.00000 -0.00641 -0.00464 -0.15549 D2 2.99892 0.00004 0.00000 -0.00836 -0.00580 2.99311 D3 0.09162 0.00003 0.00000 -0.01376 -0.01479 0.07683 D4 2.84911 -0.00003 0.00000 -0.03446 -0.03432 2.81480 D5 -1.83023 -0.00008 0.00000 -0.03476 -0.02892 -1.85914 D6 -3.05916 -0.00003 0.00000 -0.01153 -0.01345 -3.07261 D7 -0.30167 -0.00009 0.00000 -0.03223 -0.03297 -0.33464 D8 1.30218 -0.00014 0.00000 -0.03252 -0.02757 1.27460 D9 0.14939 0.00000 0.00000 0.02288 0.02108 0.17048 D10 -3.00125 -0.00002 0.00000 0.01525 0.01274 -2.98850 D11 -0.08758 0.00001 0.00000 -0.03207 -0.03113 -0.11872 D12 -2.84474 0.00005 0.00000 -0.06957 -0.06991 -2.91465 D13 1.83635 0.00002 0.00000 -0.05649 -0.06171 1.77464 D14 3.06418 0.00003 0.00000 -0.02347 -0.02173 3.04244 D15 0.30702 0.00007 0.00000 -0.06097 -0.06051 0.24651 D16 -1.29508 0.00004 0.00000 -0.04789 -0.05231 -1.34738 D17 -0.00247 -0.00002 0.00000 0.02815 0.02819 0.02572 D18 -2.72812 0.00001 0.00000 0.05656 0.05539 -2.67273 D19 1.75454 -0.00007 0.00000 0.10240 0.10325 1.85779 D20 2.72240 -0.00005 0.00000 0.07376 0.07491 2.79731 D21 -0.00324 -0.00002 0.00000 0.10217 0.10210 0.09886 D22 -1.80377 -0.00010 0.00000 0.14801 0.14997 -1.65380 D23 -1.76916 -0.00001 0.00000 0.12471 0.12289 -1.64627 D24 1.78838 0.00002 0.00000 0.15312 0.15009 1.93847 D25 -0.01214 -0.00006 0.00000 0.19896 0.19795 0.18581 D26 -0.94021 -0.00008 0.00000 -0.15518 -0.15597 -1.09618 D27 1.17472 0.00000 0.00000 -0.15053 -0.15059 1.02413 D28 -3.05655 -0.00001 0.00000 -0.13694 -0.13510 3.09154 D29 0.99251 -0.00010 0.00000 -0.18100 -0.18045 0.81206 D30 3.10743 -0.00002 0.00000 -0.17635 -0.17506 2.93237 D31 -1.12384 -0.00002 0.00000 -0.16276 -0.15957 -1.28341 D32 -3.04297 -0.00011 0.00000 -0.16900 -0.16932 3.07089 D33 -0.92805 -0.00003 0.00000 -0.16435 -0.16394 -1.09199 D34 1.12387 -0.00004 0.00000 -0.15076 -0.14845 0.97542 D35 0.95947 -0.00010 0.00000 -0.15418 -0.15354 0.80593 D36 -1.15629 -0.00002 0.00000 -0.15898 -0.15908 -1.31537 D37 3.07264 0.00000 0.00000 -0.13663 -0.13848 2.93416 D38 -0.97027 -0.00014 0.00000 -0.17499 -0.17524 -1.14551 D39 -3.08602 -0.00007 0.00000 -0.17978 -0.18078 3.01638 D40 1.14291 -0.00004 0.00000 -0.15743 -0.16019 0.98272 D41 3.06318 -0.00007 0.00000 -0.16791 -0.16772 2.89546 D42 0.94742 0.00000 0.00000 -0.17270 -0.17326 0.77417 D43 -1.10684 0.00003 0.00000 -0.15036 -0.15266 -1.25950 D44 -1.13065 0.00005 0.00000 0.00710 0.01023 -1.12042 D45 -2.95034 0.00000 0.00000 0.00891 0.00990 -2.94044 D46 0.60022 0.00004 0.00000 0.02038 0.01985 0.62008 D47 1.75642 0.00007 0.00000 0.03609 0.03834 1.79476 D48 -0.06327 0.00002 0.00000 0.03790 0.03801 -0.02526 D49 -2.79589 0.00006 0.00000 0.04937 0.04796 -2.74793 D50 -0.00425 0.00003 0.00000 0.06231 0.06234 0.05809 D51 2.88862 -0.00003 0.00000 0.06030 0.05954 2.94815 D52 -2.89258 0.00000 0.00000 0.03250 0.03348 -2.85910 D53 0.00028 -0.00006 0.00000 0.03050 0.03067 0.03096 D54 -0.96212 -0.00007 0.00000 -0.15628 -0.15740 -1.11952 D55 -2.98411 -0.00003 0.00000 -0.15434 -0.15666 -3.14077 D56 1.21719 -0.00010 0.00000 -0.15084 -0.15319 1.06400 D57 -2.73286 0.00000 0.00000 -0.17937 -0.17765 -2.91051 D58 1.52833 0.00005 0.00000 -0.17743 -0.17691 1.35142 D59 -0.55356 -0.00003 0.00000 -0.17393 -0.17344 -0.72699 D60 0.80742 0.00002 0.00000 -0.16580 -0.16513 0.64229 D61 -1.21457 0.00006 0.00000 -0.16386 -0.16439 -1.37895 D62 2.98673 -0.00001 0.00000 -0.16037 -0.16091 2.82581 D63 1.13125 -0.00010 0.00000 -0.00099 -0.00445 1.12680 D64 -1.76014 -0.00006 0.00000 -0.00027 -0.00290 -1.76305 D65 2.95327 -0.00005 0.00000 -0.00513 -0.00573 2.94754 D66 0.06187 -0.00001 0.00000 -0.00440 -0.00418 0.05769 D67 -0.60276 -0.00005 0.00000 0.01061 0.01181 -0.59094 D68 2.78904 -0.00001 0.00000 0.01134 0.01336 2.80240 D69 -1.19536 0.00004 0.00000 -0.15133 -0.14823 -1.34359 D70 0.98405 0.00002 0.00000 -0.14412 -0.14293 0.84112 D71 3.00655 -0.00004 0.00000 -0.15776 -0.15535 2.85119 D72 0.57830 0.00010 0.00000 -0.16633 -0.16592 0.41238 D73 2.75771 0.00008 0.00000 -0.15913 -0.16062 2.59709 D74 -1.50298 0.00002 0.00000 -0.17276 -0.17305 -1.67602 D75 -2.96761 0.00007 0.00000 -0.14487 -0.14348 -3.11109 D76 -0.78820 0.00006 0.00000 -0.13767 -0.13818 -0.92638 D77 1.23429 -0.00001 0.00000 -0.15130 -0.15060 1.08369 D78 -0.01685 0.00009 0.00000 0.22851 0.22797 0.21111 D79 -2.19302 0.00012 0.00000 0.23510 0.23602 -1.95699 D80 2.04460 0.00006 0.00000 0.23167 0.23124 2.27584 D81 2.15817 -0.00001 0.00000 0.23373 0.23235 2.39051 D82 -0.01800 0.00002 0.00000 0.24031 0.24040 0.22240 D83 -2.06357 -0.00004 0.00000 0.23689 0.23562 -1.82795 D84 -2.07983 0.00006 0.00000 0.24576 0.24582 -1.83402 D85 2.02719 0.00009 0.00000 0.25234 0.25387 2.28106 D86 -0.01838 0.00003 0.00000 0.24892 0.24909 0.23070 Item Value Threshold Converged? Maximum Force 0.000950 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.515388 0.001800 NO RMS Displacement 0.133658 0.001200 NO Predicted change in Energy=-1.205989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.616277 1.091941 -0.082774 2 8 0 -2.095393 -0.124769 0.394351 3 6 0 -1.557310 -1.181411 -0.342893 4 6 0 -0.500954 -0.591103 -1.190628 5 6 0 -0.545835 0.762677 -1.055789 6 1 0 -0.070222 -1.137275 -1.996565 7 1 0 -0.235160 1.493191 -1.766877 8 8 0 -1.935195 -2.305271 -0.220843 9 8 0 -2.044068 2.140274 0.287670 10 6 0 0.703166 -0.663964 1.354302 11 6 0 1.064506 -1.366692 0.237295 12 6 0 1.196562 1.345280 0.175365 13 6 0 0.805180 0.729009 1.333340 14 1 0 0.159910 -1.142646 2.144875 15 1 0 0.818995 -2.409592 0.169923 16 1 0 1.108221 2.411799 0.086214 17 1 0 0.364745 1.306242 2.121732 18 6 0 2.222696 -0.868537 -0.593853 19 1 0 2.255788 -1.368236 -1.552180 20 1 0 3.122345 -1.153238 -0.058519 21 6 0 2.189610 0.691282 -0.760812 22 1 0 1.983688 0.981851 -1.782921 23 1 0 3.165627 1.096602 -0.517812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.391972 0.000000 3 C 2.288945 1.396264 0.000000 4 C 2.303025 2.296054 1.477500 0.000000 5 C 1.483582 2.300347 2.304513 1.361219 0.000000 6 H 3.319983 3.292866 2.224412 1.064598 2.172806 7 H 2.214653 3.278593 3.305951 2.178759 1.065747 8 O 3.414941 2.271280 1.191954 2.436371 3.469836 9 O 1.191316 2.268135 3.415865 3.467994 2.438720 10 C 3.244720 3.007353 2.873669 2.816360 3.066569 11 C 3.651564 3.398823 2.691629 2.256361 2.966391 12 C 2.835997 3.611921 3.773138 2.914974 2.211586 13 C 2.828524 3.166064 3.469989 3.133544 2.744870 14 H 3.620862 3.030973 3.023134 3.444781 3.791118 15 H 4.272603 3.710046 2.723644 2.626836 3.664481 16 H 3.032073 4.097838 4.494480 3.638295 2.599938 17 H 2.971569 3.329252 3.994633 3.914215 3.349814 18 C 4.340782 4.491730 3.801226 2.802032 3.246384 19 H 4.817106 4.926253 4.004622 2.886916 3.554756 20 H 5.243658 5.337381 4.688372 3.837442 4.256856 21 C 3.886520 4.512383 4.209637 3.011376 2.752230 22 H 3.982758 4.754369 4.392271 2.999740 2.641069 23 H 4.801654 5.477420 5.246530 4.092046 3.765086 6 7 8 9 10 6 H 0.000000 7 H 2.645621 0.000000 8 O 2.827637 4.439443 0.000000 9 O 4.456021 2.812833 4.475858 0.000000 10 C 3.471377 3.908392 3.483664 4.068015 0.000000 11 C 2.516022 3.726227 3.176322 4.686638 1.368246 12 C 3.533426 2.417439 4.826117 3.338609 2.381258 13 C 3.916326 3.358218 4.374013 3.347134 1.396861 14 H 4.147832 4.733447 3.367162 4.368557 1.072040 15 H 2.665177 4.482651 2.783728 5.377013 2.112673 16 H 4.280493 2.466264 5.622047 3.170368 3.351482 17 H 4.808361 3.939050 4.880615 3.140346 2.141305 18 C 2.701350 3.604830 4.414907 5.294837 2.479139 19 H 2.379316 3.799826 4.496091 5.846661 3.369609 20 H 3.734804 4.603793 5.189628 6.136684 2.843919 21 C 3.158725 2.744947 5.126881 4.595968 2.918889 22 H 2.958865 2.277062 5.348168 4.674623 3.767042 23 H 4.200908 3.644557 6.138348 5.373916 3.559229 11 12 13 14 15 11 C 0.000000 12 C 2.715891 0.000000 13 C 2.379187 1.368896 0.000000 14 H 2.123052 3.338172 2.139639 0.000000 15 H 1.073525 3.773811 3.347320 2.437207 0.000000 16 H 3.781763 1.073879 2.116350 4.215621 4.830784 17 H 3.344449 2.117023 1.071793 2.457548 4.221767 18 C 1.510090 2.558444 2.876731 3.439601 2.220041 19 H 2.149738 3.386670 3.850834 4.255797 2.472739 20 H 2.089921 3.163215 3.293840 3.692029 2.633635 21 C 2.548987 1.513369 2.510686 3.990738 3.515719 22 H 3.231381 2.141618 3.341241 4.823612 4.083136 23 H 3.324562 2.102273 3.022185 4.597659 4.274700 16 17 18 19 20 16 H 0.000000 17 H 2.432765 0.000000 18 C 3.530602 3.944115 0.000000 19 H 4.276670 4.922042 1.081288 0.000000 20 H 4.097210 4.290325 1.084898 1.740163 0.000000 21 C 2.201598 3.466607 1.569078 2.207319 2.182994 22 H 2.510948 4.239400 2.212452 2.377013 2.971314 23 H 2.515455 3.854359 2.180980 2.823676 2.296650 21 22 23 21 C 0.000000 22 H 1.082377 0.000000 23 H 1.084409 1.735122 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479098 -1.111285 -0.203772 2 8 0 1.983720 0.051682 0.371076 3 6 0 1.419882 1.176696 -0.233890 4 6 0 0.325801 0.674175 -1.090317 5 6 0 0.369973 -0.686325 -1.092741 6 1 0 -0.136099 1.298037 -1.818886 7 1 0 0.026021 -1.342307 -1.859032 8 8 0 1.807889 2.282653 -0.016949 9 8 0 1.917249 -2.191479 0.042071 10 6 0 -0.769102 0.494009 1.498237 11 6 0 -1.174108 1.304571 0.473026 12 6 0 -1.321447 -1.387716 0.147527 13 6 0 -0.878474 -0.889917 1.343289 14 1 0 -0.190602 0.891390 2.308605 15 1 0 -0.926758 2.348882 0.499250 16 1 0 -1.241988 -2.440113 -0.050874 17 1 0 -0.407771 -1.542944 2.050915 18 6 0 -2.368794 0.892144 -0.353411 19 1 0 -2.440087 1.484738 -1.255039 20 1 0 -3.243612 1.122589 0.245415 21 6 0 -2.350159 -0.643336 -0.675841 22 1 0 -2.189081 -0.830854 -1.729611 23 1 0 -3.316908 -1.070360 -0.432966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364407 0.9009571 0.6775630 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.1459521630 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999509 -0.031291 0.001159 -0.000662 Ang= -3.59 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.608821515 A.U. after 15 cycles NFock= 15 Conv=0.92D-08 -V/T= 2.0018 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 -0.000095680 0.001076925 0.000766666 2 8 -0.000994817 0.000461769 -0.001654828 3 6 0.000595770 -0.001466561 0.001087730 4 6 -0.001070471 -0.006521510 0.000334887 5 6 -0.001931948 0.007940283 -0.001657510 6 1 -0.000843786 -0.000848865 0.000033070 7 1 0.000993410 -0.000558917 0.000140195 8 8 -0.000530771 -0.000136837 -0.000037246 9 8 0.000129701 0.000096041 0.000149204 10 6 0.000099380 -0.001874754 0.001055348 11 6 -0.000437817 -0.002195416 0.003128189 12 6 -0.000501933 0.002523640 -0.000285455 13 6 -0.000175056 -0.000084779 0.001877209 14 1 -0.000882265 0.000407227 -0.000546346 15 1 0.000668625 -0.000192425 0.000044802 16 1 -0.000454697 0.000432149 0.001484054 17 1 -0.000931733 -0.000101592 -0.000043338 18 6 0.000826684 0.005668324 -0.002757688 19 1 -0.000236477 0.001437969 -0.000891004 20 1 0.001194354 0.001713927 -0.000728343 21 6 0.002603353 -0.004331908 -0.001243826 22 1 0.000799171 -0.001791324 -0.000540287 23 1 0.001177001 -0.001653367 0.000284517 ------------------------------------------------------------------- Cartesian Forces: Max 0.007940283 RMS 0.001881911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006639399 RMS 0.001114353 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05297 0.00130 0.00506 0.01108 0.01513 Eigenvalues --- 0.01828 0.01901 0.02154 0.02206 0.02280 Eigenvalues --- 0.02761 0.03076 0.03547 0.03647 0.04295 Eigenvalues --- 0.04827 0.04960 0.05077 0.05468 0.06544 Eigenvalues --- 0.06944 0.07158 0.07314 0.07867 0.08220 Eigenvalues --- 0.08939 0.09103 0.09860 0.10885 0.11136 Eigenvalues --- 0.11241 0.12618 0.12939 0.14409 0.15448 Eigenvalues --- 0.15956 0.20517 0.21125 0.24576 0.24634 Eigenvalues --- 0.24987 0.27402 0.29299 0.29517 0.31879 Eigenvalues --- 0.34026 0.35509 0.35516 0.35781 0.35800 Eigenvalues --- 0.35810 0.35867 0.36004 0.36064 0.36996 Eigenvalues --- 0.37112 0.39283 0.41991 0.43977 0.58402 Eigenvalues --- 0.62057 1.10353 1.117751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R12 D20 R13 1 0.58471 0.52524 -0.16582 0.14457 0.14441 D18 R7 D46 D67 D59 1 -0.14048 -0.13202 -0.12813 0.12548 0.11885 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07218 -0.00456 0.00113 -0.05297 2 R2 0.00100 0.01201 -0.00141 0.00130 3 R3 -0.00013 -0.00696 0.00194 0.00506 4 R4 0.06916 0.00529 -0.00099 0.01108 5 R5 -0.00218 0.00932 -0.00144 0.01513 6 R6 -0.00017 -0.00802 0.00002 0.01828 7 R7 -0.00050 -0.13202 -0.00059 0.01901 8 R8 0.00117 -0.00291 0.00085 0.02154 9 R9 -0.42319 0.58471 -0.00056 0.02206 10 R10 0.00109 -0.00340 -0.00051 0.02280 11 R11 -0.39656 0.52524 0.00007 0.02761 12 R12 0.00931 -0.16582 -0.00040 0.03076 13 R13 -0.25503 0.14441 -0.00078 0.03547 14 R14 -0.00007 -0.00003 -0.00017 0.03647 15 R15 0.00042 -0.00128 -0.00048 0.04295 16 R16 -0.02347 0.00534 0.00033 0.04827 17 R17 0.00851 -0.09868 0.00032 0.04960 18 R18 0.00040 0.00095 0.00035 0.05077 19 R19 -0.01330 -0.00892 -0.00028 0.05468 20 R20 -0.00006 0.00150 -0.00119 0.06544 21 R21 0.00019 0.00137 -0.00059 0.06944 22 R22 -0.00023 -0.00112 0.00045 0.07158 23 R23 -0.07353 0.01496 0.00088 0.07314 24 R24 0.00011 0.00078 0.00043 0.07867 25 R25 -0.00019 -0.00266 -0.00001 0.08220 26 A1 -0.07394 0.00349 0.00097 0.08939 27 A2 0.06399 -0.00136 -0.00189 0.09103 28 A3 0.00916 -0.00199 -0.00029 0.09860 29 A4 0.04303 -0.02640 0.00117 0.10885 30 A5 -0.07884 0.00182 -0.00120 0.11136 31 A6 0.06614 -0.00558 -0.00203 0.11241 32 A7 0.01080 0.00395 -0.00018 0.12618 33 A8 0.03889 0.01752 0.00153 0.12939 34 A9 -0.13956 0.00617 0.00029 0.14409 35 A10 0.03904 -0.05830 -0.00008 0.15448 36 A11 0.06325 0.02896 -0.00014 0.15956 37 A12 0.02623 -0.01696 0.00058 0.20517 38 A13 0.01247 -0.06556 -0.00417 0.21125 39 A14 0.02953 0.01507 -0.00007 0.24576 40 A15 -0.14289 0.01185 0.00211 0.24634 41 A16 0.03922 -0.06048 -0.00043 0.24987 42 A17 0.07015 0.02672 0.00927 0.27402 43 A18 0.04096 -0.00889 -0.00130 0.29299 44 A19 0.00399 -0.05310 -0.00139 0.29517 45 A20 0.05873 0.01834 0.00383 0.31879 46 A21 -0.00989 0.00307 -0.00252 0.34026 47 A22 -0.05185 -0.01831 -0.00009 0.35509 48 A23 0.01890 -0.05162 0.00010 0.35516 49 A24 0.03362 -0.01753 0.00039 0.35781 50 A25 0.02926 -0.05997 0.00044 0.35800 51 A26 0.05756 0.00500 0.00007 0.35810 52 A27 -0.12757 0.04128 0.00044 0.35867 53 A28 0.03551 0.00700 -0.00003 0.36004 54 A29 0.01068 -0.04162 -0.00003 0.36064 55 A30 0.04824 -0.02206 -0.00012 0.36996 56 A31 0.02625 -0.05223 0.00013 0.37112 57 A32 0.06174 0.00772 -0.00073 0.39283 58 A33 -0.13053 0.02245 0.00349 0.41991 59 A34 0.03494 0.01443 0.00207 0.43977 60 A35 0.05765 0.01924 -0.00009 0.58402 61 A36 -0.05052 -0.02520 0.00421 0.62057 62 A37 -0.00984 0.01083 0.00016 1.10353 63 A38 0.01756 0.01153 0.00054 1.11775 64 A39 0.02036 -0.02390 0.000001000.00000 65 A40 0.01518 0.02694 0.000001000.00000 66 A41 -0.00184 0.00222 0.000001000.00000 67 A42 -0.03787 -0.00352 0.000001000.00000 68 A43 -0.01175 -0.01603 0.000001000.00000 69 A44 0.02492 0.00755 0.000001000.00000 70 A45 0.01971 0.01379 0.000001000.00000 71 A46 0.01205 -0.00851 0.000001000.00000 72 A47 -0.04429 0.00122 0.000001000.00000 73 A48 -0.01172 -0.01352 0.000001000.00000 74 A49 0.00017 -0.00191 0.000001000.00000 75 D1 -0.22158 0.05895 0.000001000.00000 76 D2 -0.11600 0.04076 0.000001000.00000 77 D3 0.13245 -0.02752 0.000001000.00000 78 D4 0.06050 0.09707 0.000001000.00000 79 D5 0.06370 0.00238 0.000001000.00000 80 D6 0.01456 -0.00716 0.000001000.00000 81 D7 -0.05739 0.11744 0.000001000.00000 82 D8 -0.05420 0.02274 0.000001000.00000 83 D9 0.21868 -0.06467 0.000001000.00000 84 D10 0.11754 -0.05469 0.000001000.00000 85 D11 -0.12628 0.04143 0.000001000.00000 86 D12 -0.04369 -0.10711 0.000001000.00000 87 D13 -0.08061 0.00488 0.000001000.00000 88 D14 -0.01308 0.03034 0.000001000.00000 89 D15 0.06951 -0.11820 0.000001000.00000 90 D16 0.03259 -0.00621 0.000001000.00000 91 D17 -0.00193 -0.00847 0.000001000.00000 92 D18 0.14211 -0.14048 0.000001000.00000 93 D19 0.07123 -0.07422 0.000001000.00000 94 D20 -0.14206 0.14457 0.000001000.00000 95 D21 0.00199 0.01256 0.000001000.00000 96 D22 -0.06889 0.07882 0.000001000.00000 97 D23 -0.06870 0.05640 0.000001000.00000 98 D24 0.07534 -0.07561 0.000001000.00000 99 D25 0.00447 -0.00935 0.000001000.00000 100 D26 -0.13193 0.01500 0.000001000.00000 101 D27 -0.05784 0.00218 0.000001000.00000 102 D28 -0.01072 -0.00500 0.000001000.00000 103 D29 -0.07508 0.01218 0.000001000.00000 104 D30 -0.00099 -0.00064 0.000001000.00000 105 D31 0.04613 -0.00782 0.000001000.00000 106 D32 0.00667 0.01071 0.000001000.00000 107 D33 0.08075 -0.00210 0.000001000.00000 108 D34 0.12787 -0.00928 0.000001000.00000 109 D35 0.15294 -0.01220 0.000001000.00000 110 D36 0.07419 -0.00414 0.000001000.00000 111 D37 0.02642 -0.00533 0.000001000.00000 112 D38 0.09438 -0.00265 0.000001000.00000 113 D39 0.01563 0.00540 0.000001000.00000 114 D40 -0.03214 0.00421 0.000001000.00000 115 D41 0.01053 -0.01034 0.000001000.00000 116 D42 -0.06822 -0.00229 0.000001000.00000 117 D43 -0.11599 -0.00347 0.000001000.00000 118 D44 0.07111 -0.03827 0.000001000.00000 119 D45 0.00180 0.01302 0.000001000.00000 120 D46 0.08382 -0.12813 0.000001000.00000 121 D47 0.04945 -0.02518 0.000001000.00000 122 D48 -0.01986 0.02611 0.000001000.00000 123 D49 0.06216 -0.11504 0.000001000.00000 124 D50 -0.00195 0.00348 0.000001000.00000 125 D51 -0.01527 0.02668 0.000001000.00000 126 D52 0.01413 -0.01227 0.000001000.00000 127 D53 0.00080 0.01093 0.000001000.00000 128 D54 -0.01610 0.00802 0.000001000.00000 129 D55 -0.03436 0.01308 0.000001000.00000 130 D56 -0.04110 0.03234 0.000001000.00000 131 D57 -0.03002 0.09452 0.000001000.00000 132 D58 -0.04828 0.09959 0.000001000.00000 133 D59 -0.05502 0.11885 0.000001000.00000 134 D60 0.04426 -0.04335 0.000001000.00000 135 D61 0.02600 -0.03828 0.000001000.00000 136 D62 0.01926 -0.01902 0.000001000.00000 137 D63 -0.07843 0.04218 0.000001000.00000 138 D64 -0.05912 0.02426 0.000001000.00000 139 D65 0.00235 -0.00753 0.000001000.00000 140 D66 0.02166 -0.02545 0.000001000.00000 141 D67 -0.08777 0.12548 0.000001000.00000 142 D68 -0.06846 0.10755 0.000001000.00000 143 D69 0.06602 -0.04008 0.000001000.00000 144 D70 0.04137 -0.02251 0.000001000.00000 145 D71 0.05816 -0.02242 0.000001000.00000 146 D72 0.07246 -0.11794 0.000001000.00000 147 D73 0.04782 -0.10037 0.000001000.00000 148 D74 0.06460 -0.10028 0.000001000.00000 149 D75 -0.00654 0.00848 0.000001000.00000 150 D76 -0.03118 0.02605 0.000001000.00000 151 D77 -0.01439 0.02614 0.000001000.00000 152 D78 -0.00297 -0.00591 0.000001000.00000 153 D79 -0.01408 -0.03081 0.000001000.00000 154 D80 0.01970 -0.02064 0.000001000.00000 155 D81 0.00285 0.02698 0.000001000.00000 156 D82 -0.00825 0.00208 0.000001000.00000 157 D83 0.02553 0.01225 0.000001000.00000 158 D84 -0.02976 0.01748 0.000001000.00000 159 D85 -0.04086 -0.00742 0.000001000.00000 160 D86 -0.00708 0.00274 0.000001000.00000 RFO step: Lambda0=2.417562288D-05 Lambda=-2.13438448D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05798318 RMS(Int)= 0.00126258 Iteration 2 RMS(Cart)= 0.00179877 RMS(Int)= 0.00041600 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00041600 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63045 0.00097 0.00000 0.00330 0.00320 2.63364 R2 2.80356 0.00016 0.00000 -0.00336 -0.00344 2.80012 R3 2.25126 0.00008 0.00000 0.00039 0.00039 2.25165 R4 2.63856 0.00125 0.00000 -0.00149 -0.00148 2.63707 R5 2.79207 0.00054 0.00000 0.00360 0.00372 2.79579 R6 2.25247 0.00029 0.00000 0.00002 0.00002 2.25248 R7 2.57233 0.00664 0.00000 0.02200 0.02169 2.59402 R8 2.01180 0.00007 0.00000 0.00087 0.00087 2.01267 R9 4.26390 0.00157 0.00000 -0.03047 -0.03049 4.23341 R10 2.01397 -0.00019 0.00000 -0.00102 -0.00102 2.01295 R11 4.17929 0.00145 0.00000 0.01136 0.01113 4.19042 R12 2.58561 0.00040 0.00000 0.00470 0.00463 2.59024 R13 2.63968 0.00100 0.00000 -0.00287 -0.00258 2.63710 R14 2.02586 -0.00014 0.00000 0.00002 0.00002 2.02588 R15 2.02867 0.00003 0.00000 0.00049 0.00049 2.02916 R16 2.85366 0.00491 0.00000 0.01594 0.01612 2.86977 R17 2.58684 0.00239 0.00000 0.00611 0.00646 2.59330 R18 2.02934 0.00034 0.00000 0.00076 0.00076 2.03010 R19 2.85985 0.00497 0.00000 0.01267 0.01259 2.87244 R20 2.02540 0.00030 0.00000 0.00091 0.00091 2.02630 R21 2.04334 0.00012 0.00000 0.00064 0.00064 2.04398 R22 2.05016 0.00018 0.00000 0.00032 0.00032 2.05048 R23 2.96513 -0.00571 0.00000 -0.02377 -0.02367 2.94146 R24 2.04540 -0.00012 0.00000 -0.00090 -0.00090 2.04449 R25 2.04924 0.00051 0.00000 0.00126 0.00126 2.05050 A1 1.85372 -0.00042 0.00000 -0.00085 -0.00110 1.85262 A2 2.14004 0.00025 0.00000 -0.00137 -0.00125 2.13879 A3 2.28940 0.00017 0.00000 0.00219 0.00232 2.29172 A4 1.92607 0.00210 0.00000 0.00800 0.00798 1.93405 A5 1.85056 -0.00083 0.00000 -0.00003 -0.00001 1.85055 A6 2.13802 0.00009 0.00000 -0.00016 -0.00020 2.13782 A7 2.29444 0.00075 0.00000 0.00036 0.00033 2.29477 A8 1.89330 -0.00022 0.00000 -0.00333 -0.00366 1.88963 A9 2.11608 0.00001 0.00000 -0.00933 -0.00944 2.10664 A10 1.56640 0.00128 0.00000 0.04935 0.05029 1.61669 A11 2.21250 0.00012 0.00000 0.00081 0.00076 2.21325 A12 1.87763 -0.00061 0.00000 0.00599 0.00415 1.88178 A13 1.59283 -0.00028 0.00000 -0.01841 -0.01769 1.57514 A14 1.88545 -0.00049 0.00000 0.00021 0.00059 1.88604 A15 2.08956 0.00031 0.00000 0.00817 0.00807 2.09763 A16 1.71619 0.00091 0.00000 -0.02930 -0.02871 1.68748 A17 2.22181 0.00024 0.00000 -0.00450 -0.00470 2.21712 A18 1.86624 -0.00071 0.00000 0.00566 0.00384 1.87007 A19 1.53198 -0.00017 0.00000 0.01204 0.01303 1.54501 A20 2.07217 -0.00006 0.00000 0.00014 -0.00044 2.07173 A21 2.10196 0.00007 0.00000 -0.00326 -0.00305 2.09890 A22 2.08673 -0.00002 0.00000 -0.00102 -0.00091 2.08582 A23 1.72832 0.00032 0.00000 -0.01302 -0.01348 1.71484 A24 1.70676 -0.00021 0.00000 0.00431 0.00475 1.71151 A25 1.64127 -0.00040 0.00000 0.00472 0.00467 1.64594 A26 2.08264 -0.00035 0.00000 -0.00113 -0.00093 2.08170 A27 2.07425 -0.00018 0.00000 0.00856 0.00826 2.08250 A28 2.05030 0.00065 0.00000 -0.00568 -0.00554 2.04476 A29 1.69820 -0.00005 0.00000 0.00447 0.00437 1.70257 A30 1.72197 -0.00032 0.00000 0.00470 0.00532 1.72730 A31 1.62960 0.00043 0.00000 -0.00036 -0.00110 1.62849 A32 2.08727 -0.00033 0.00000 -0.01054 -0.01062 2.07665 A33 2.11338 -0.00051 0.00000 -0.00361 -0.00370 2.10967 A34 2.01730 0.00082 0.00000 0.01091 0.01115 2.02845 A35 2.07432 -0.00008 0.00000 0.00251 0.00239 2.07671 A36 2.08980 -0.00009 0.00000 -0.00329 -0.00329 2.08651 A37 2.09125 0.00023 0.00000 -0.00059 -0.00054 2.09071 A38 1.93781 0.00048 0.00000 -0.00014 0.00021 1.93801 A39 1.85235 0.00065 0.00000 0.00861 0.00889 1.86124 A40 1.95016 0.00132 0.00000 0.01305 0.01220 1.96236 A41 1.86573 0.00052 0.00000 0.00105 0.00080 1.86654 A42 1.94523 -0.00107 0.00000 -0.00869 -0.00857 1.93666 A43 1.90801 -0.00191 0.00000 -0.01392 -0.01367 1.89434 A44 1.95801 0.00024 0.00000 0.00267 0.00165 1.95966 A45 1.92123 0.00078 0.00000 0.00653 0.00684 1.92808 A46 1.86550 0.00124 0.00000 0.00932 0.00963 1.87513 A47 1.95127 -0.00100 0.00000 -0.01465 -0.01452 1.93675 A48 1.90577 -0.00151 0.00000 -0.00729 -0.00685 1.89891 A49 1.85720 0.00033 0.00000 0.00444 0.00415 1.86135 D1 -0.15549 0.00068 0.00000 0.01789 0.01832 -0.13717 D2 2.99311 0.00033 0.00000 0.02178 0.02240 3.01551 D3 0.07683 -0.00064 0.00000 -0.00709 -0.00727 0.06956 D4 2.81480 -0.00047 0.00000 0.00006 0.00014 2.81493 D5 -1.85914 -0.00010 0.00000 -0.00146 -0.00016 -1.85930 D6 -3.07261 -0.00025 0.00000 -0.01146 -0.01186 -3.08447 D7 -0.33464 -0.00008 0.00000 -0.00431 -0.00445 -0.33910 D8 1.27460 0.00029 0.00000 -0.00583 -0.00475 1.26985 D9 0.17048 -0.00060 0.00000 -0.02170 -0.02213 0.14835 D10 -2.98850 -0.00002 0.00000 -0.01267 -0.01329 -3.00179 D11 -0.11872 0.00044 0.00000 0.01782 0.01801 -0.10070 D12 -2.91465 0.00067 0.00000 0.04943 0.04920 -2.86545 D13 1.77464 0.00022 0.00000 0.04112 0.03997 1.81461 D14 3.04244 -0.00021 0.00000 0.00766 0.00807 3.05051 D15 0.24651 0.00002 0.00000 0.03928 0.03926 0.28577 D16 -1.34738 -0.00043 0.00000 0.03096 0.03003 -1.31736 D17 0.02572 0.00016 0.00000 -0.00663 -0.00664 0.01908 D18 -2.67273 -0.00003 0.00000 -0.01841 -0.01866 -2.69139 D19 1.85779 0.00068 0.00000 -0.03716 -0.03710 1.82069 D20 2.79731 -0.00013 0.00000 -0.04311 -0.04293 2.75438 D21 0.09886 -0.00032 0.00000 -0.05489 -0.05495 0.04391 D22 -1.65380 0.00040 0.00000 -0.07365 -0.07339 -1.72719 D23 -1.64627 -0.00097 0.00000 -0.06251 -0.06295 -1.70922 D24 1.93847 -0.00116 0.00000 -0.07430 -0.07497 1.86350 D25 0.18581 -0.00044 0.00000 -0.09305 -0.09341 0.09240 D26 -1.09618 0.00082 0.00000 0.07532 0.07487 -1.02131 D27 1.02413 0.00048 0.00000 0.07194 0.07170 1.09583 D28 3.09154 0.00104 0.00000 0.06772 0.06771 -3.12393 D29 0.81206 0.00095 0.00000 0.08893 0.08899 0.90105 D30 2.93237 0.00062 0.00000 0.08555 0.08582 3.01819 D31 -1.28341 0.00117 0.00000 0.08134 0.08183 -1.20158 D32 3.07089 0.00078 0.00000 0.08366 0.08348 -3.12881 D33 -1.09199 0.00045 0.00000 0.08028 0.08031 -1.01167 D34 0.97542 0.00100 0.00000 0.07607 0.07633 1.05175 D35 0.80593 -0.00001 0.00000 0.07348 0.07352 0.87945 D36 -1.31537 0.00042 0.00000 0.08214 0.08213 -1.23323 D37 2.93416 -0.00045 0.00000 0.07040 0.07019 3.00435 D38 -1.14551 0.00037 0.00000 0.08299 0.08283 -1.06268 D39 3.01638 0.00080 0.00000 0.09165 0.09144 3.10782 D40 0.98272 -0.00007 0.00000 0.07991 0.07950 1.06222 D41 2.89546 0.00032 0.00000 0.08237 0.08230 2.97775 D42 0.77417 0.00075 0.00000 0.09103 0.09090 0.86507 D43 -1.25950 -0.00012 0.00000 0.07929 0.07896 -1.18053 D44 -1.12042 -0.00062 0.00000 -0.01224 -0.01160 -1.13202 D45 -2.94044 -0.00047 0.00000 -0.00894 -0.00863 -2.94907 D46 0.62008 -0.00095 0.00000 -0.01216 -0.01203 0.60804 D47 1.79476 -0.00067 0.00000 -0.03305 -0.03267 1.76210 D48 -0.02526 -0.00052 0.00000 -0.02975 -0.02970 -0.05495 D49 -2.74793 -0.00100 0.00000 -0.03297 -0.03310 -2.78102 D50 0.05809 -0.00030 0.00000 -0.02343 -0.02340 0.03470 D51 2.94815 -0.00005 0.00000 -0.02957 -0.02979 2.91836 D52 -2.85910 -0.00026 0.00000 -0.00251 -0.00221 -2.86131 D53 0.03096 -0.00001 0.00000 -0.00865 -0.00861 0.02235 D54 -1.11952 0.00085 0.00000 0.05242 0.05206 -1.06746 D55 -3.14077 -0.00038 0.00000 0.04637 0.04592 -3.09485 D56 1.06400 0.00080 0.00000 0.05070 0.05014 1.11414 D57 -2.91051 0.00075 0.00000 0.06309 0.06337 -2.84714 D58 1.35142 -0.00049 0.00000 0.05704 0.05723 1.40865 D59 -0.72699 0.00069 0.00000 0.06137 0.06144 -0.66555 D60 0.64229 0.00051 0.00000 0.05892 0.05903 0.70132 D61 -1.37895 -0.00073 0.00000 0.05288 0.05289 -1.32607 D62 2.82581 0.00045 0.00000 0.05720 0.05710 2.88292 D63 1.12680 0.00099 0.00000 0.00440 0.00354 1.13034 D64 -1.76305 0.00078 0.00000 0.01094 0.01036 -1.75269 D65 2.94754 0.00049 0.00000 0.00981 0.00953 2.95707 D66 0.05769 0.00028 0.00000 0.01635 0.01635 0.07404 D67 -0.59094 0.00062 0.00000 0.00280 0.00293 -0.58801 D68 2.80240 0.00041 0.00000 0.00934 0.00975 2.81215 D69 -1.34359 -0.00032 0.00000 0.04440 0.04506 -1.29852 D70 0.84112 -0.00086 0.00000 0.03217 0.03247 0.87359 D71 2.85119 0.00060 0.00000 0.04581 0.04631 2.89750 D72 0.41238 -0.00019 0.00000 0.04883 0.04889 0.46127 D73 2.59709 -0.00074 0.00000 0.03660 0.03629 2.63338 D74 -1.67602 0.00072 0.00000 0.05025 0.05013 -1.62589 D75 -3.11109 -0.00030 0.00000 0.03762 0.03788 -3.07321 D76 -0.92638 -0.00084 0.00000 0.02538 0.02529 -0.90109 D77 1.08369 0.00061 0.00000 0.03903 0.03913 1.12281 D78 0.21111 -0.00062 0.00000 -0.07506 -0.07516 0.13595 D79 -1.95699 -0.00106 0.00000 -0.07451 -0.07436 -2.03135 D80 2.27584 0.00009 0.00000 -0.06659 -0.06665 2.20918 D81 2.39051 0.00019 0.00000 -0.07198 -0.07222 2.31829 D82 0.22240 -0.00025 0.00000 -0.07143 -0.07142 0.15099 D83 -1.82795 0.00090 0.00000 -0.06350 -0.06371 -1.89167 D84 -1.83402 -0.00101 0.00000 -0.08473 -0.08473 -1.91875 D85 2.28106 -0.00146 0.00000 -0.08418 -0.08393 2.19713 D86 0.23070 -0.00031 0.00000 -0.07626 -0.07622 0.15448 Item Value Threshold Converged? Maximum Force 0.006639 0.000450 NO RMS Force 0.001114 0.000300 NO Maximum Displacement 0.232295 0.001800 NO RMS Displacement 0.057871 0.001200 NO Predicted change in Energy=-1.339129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603407 1.130986 -0.137838 2 8 0 -2.121489 -0.053136 0.383452 3 6 0 -1.590930 -1.160640 -0.279349 4 6 0 -0.515597 -0.638537 -1.151067 5 6 0 -0.531676 0.732234 -1.080177 6 1 0 -0.120824 -1.232023 -1.942445 7 1 0 -0.186584 1.416945 -1.819600 8 8 0 -1.992330 -2.268221 -0.097917 9 8 0 -2.005884 2.204432 0.186899 10 6 0 0.719665 -0.697265 1.348861 11 6 0 1.095333 -1.376988 0.219411 12 6 0 1.175301 1.340868 0.197705 13 6 0 0.781265 0.696860 1.343671 14 1 0 0.178352 -1.199015 2.126366 15 1 0 0.886435 -2.427624 0.145026 16 1 0 1.060343 2.407080 0.133998 17 1 0 0.304142 1.250184 2.128501 18 6 0 2.228390 -0.833514 -0.633244 19 1 0 2.224351 -1.283281 -1.616917 20 1 0 3.152435 -1.135481 -0.151238 21 6 0 2.205908 0.719798 -0.731063 22 1 0 2.038863 1.041135 -1.750546 23 1 0 3.178563 1.102620 -0.439889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393663 0.000000 3 C 2.296025 1.395479 0.000000 4 C 2.311099 2.297026 1.479468 0.000000 5 C 1.481760 2.299243 2.312210 1.372697 0.000000 6 H 3.322420 3.286675 2.220855 1.065059 2.184173 7 H 2.217540 3.280005 3.314892 2.186366 1.065207 8 O 3.421617 2.270462 1.191962 2.438387 3.478659 9 O 1.191523 2.269055 3.422467 3.477582 2.438470 10 C 3.308994 3.069050 2.864372 2.789078 3.083755 11 C 3.701454 3.482446 2.740725 2.240227 2.963934 12 C 2.806753 3.584212 3.759941 2.931956 2.217474 13 C 2.840774 3.148094 3.422252 3.112692 2.756829 14 H 3.705427 3.104843 2.986518 3.396655 3.809957 15 H 4.352359 3.839615 2.814725 2.616559 3.673808 16 H 2.966121 4.029757 4.464161 3.662071 2.610336 17 H 2.964666 3.259989 3.898860 3.872313 3.355962 18 C 4.334438 4.534766 3.849605 2.799218 3.204571 19 H 4.761101 4.939742 4.044811 2.853073 3.456309 20 H 5.268309 5.410326 4.745161 3.834197 4.233670 21 C 3.877096 4.534967 4.260994 3.070516 2.759783 22 H 3.984348 4.802072 4.493064 3.115435 2.674413 23 H 4.791584 5.486730 5.281683 4.145385 3.783256 6 7 8 9 10 6 H 0.000000 7 H 2.652631 0.000000 8 O 2.824628 4.450321 0.000000 9 O 4.460580 2.820642 4.481732 0.000000 10 C 3.438761 3.915395 3.451953 4.147121 0.000000 11 C 2.484688 3.688759 3.229343 4.737633 1.370695 12 C 3.588865 2.435167 4.811112 3.296331 2.384690 13 C 3.915726 3.385490 4.308446 3.373291 1.395495 14 H 4.079928 4.748376 3.286715 4.485072 1.072048 15 H 2.607981 4.448802 2.893392 5.461062 2.114515 16 H 4.353142 2.520266 5.588473 3.073371 3.350957 17 H 4.786915 3.981975 4.754986 3.164906 2.138470 18 C 2.718753 3.507721 4.489926 5.275492 2.494705 19 H 2.368214 3.625591 4.588884 5.771722 3.376881 20 H 3.732555 4.521876 5.268258 6.154478 2.891487 21 C 3.269669 2.719365 5.191756 4.559164 2.922853 22 H 3.141388 2.258012 5.471154 4.633241 3.790598 23 H 4.312097 3.650564 6.182041 5.337166 3.533467 11 12 13 14 15 11 C 0.000000 12 C 2.719118 0.000000 13 C 2.379799 1.372315 0.000000 14 H 2.123442 3.341354 2.137863 0.000000 15 H 1.073783 3.779914 3.348165 2.436508 0.000000 16 H 3.785193 1.074282 2.113302 4.213236 4.837844 17 H 3.342549 2.120169 1.072274 2.452428 4.218947 18 C 1.518619 2.554879 2.888669 3.457122 2.224351 19 H 2.157675 3.358498 3.842985 4.266776 2.490780 20 H 2.104132 3.187965 3.348831 3.746556 2.625293 21 C 2.556030 1.520028 2.516874 3.994712 3.523465 22 H 3.258573 2.152036 3.357716 4.848733 4.117472 23 H 3.304992 2.115737 3.015421 4.569951 4.249541 16 17 18 19 20 16 H 0.000000 17 H 2.426580 0.000000 18 C 3.529085 3.958758 0.000000 19 H 4.247279 4.912616 1.081628 0.000000 20 H 4.124069 4.359057 1.085069 1.741092 0.000000 21 C 2.215303 3.474928 1.556551 2.190297 2.161984 22 H 2.524839 4.254405 2.190568 2.335631 2.921556 23 H 2.553002 3.857550 2.165370 2.826382 2.256789 21 22 23 21 C 0.000000 22 H 1.081900 0.000000 23 H 1.085077 1.737964 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468568 -1.133335 -0.213662 2 8 0 2.006276 0.023501 0.347495 3 6 0 1.443816 1.162498 -0.230162 4 6 0 0.332067 0.682831 -1.080314 5 6 0 0.354866 -0.689671 -1.084549 6 1 0 -0.099132 1.316188 -1.820095 7 1 0 -0.021049 -1.335186 -1.843932 8 8 0 1.850011 2.260668 -0.006998 9 8 0 1.887918 -2.220714 0.034287 10 6 0 -0.790699 0.600308 1.471459 11 6 0 -1.218105 1.338122 0.398259 12 6 0 -1.291868 -1.374964 0.232960 13 6 0 -0.848831 -0.791795 1.393512 14 1 0 -0.216583 1.062059 2.250217 15 1 0 -1.015472 2.392278 0.371689 16 1 0 -1.177080 -2.435592 0.106565 17 1 0 -0.335761 -1.384283 2.125283 18 6 0 -2.386615 0.835797 -0.431474 19 1 0 -2.427594 1.338029 -1.388554 20 1 0 -3.289044 1.106661 0.106697 21 6 0 -2.364461 -0.709836 -0.614174 22 1 0 -2.242180 -0.974822 -1.655969 23 1 0 -3.322170 -1.112695 -0.301298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365231 0.8944213 0.6724424 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6256023700 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.014634 -0.000962 0.000991 Ang= 1.68 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610007685 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0019 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 -0.000115027 -0.000823217 0.000212996 2 8 -0.000091784 0.000212073 0.000313485 3 6 -0.000064160 0.000833398 -0.000169129 4 6 0.000056398 0.001290532 0.000532179 5 6 0.000559180 -0.001443586 -0.000257928 6 1 -0.000304884 -0.000123718 -0.000100388 7 1 0.000256663 -0.000230164 -0.000077429 8 8 0.000226421 0.000154006 0.000112738 9 8 -0.000159097 -0.000013234 -0.000149676 10 6 -0.000327164 -0.000103183 -0.000351005 11 6 0.000225738 0.000383291 -0.000591179 12 6 -0.000072075 0.000357051 -0.000792871 13 6 0.000255328 -0.000215289 0.000075895 14 1 0.000143344 -0.000044923 0.000120790 15 1 0.000451850 -0.000034695 -0.000103769 16 1 -0.000316735 -0.000088380 -0.000071988 17 1 0.000122025 0.000035363 -0.000001769 18 6 0.000091355 -0.000730718 0.000510873 19 1 -0.000518137 -0.000110580 0.000169133 20 1 -0.000126257 -0.000742023 -0.000114033 21 6 -0.000241828 0.000890538 0.000092910 22 1 0.000321826 0.000518386 0.000173919 23 1 -0.000372979 0.000029070 0.000466245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001443586 RMS 0.000413028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001478411 RMS 0.000250634 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 42 43 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05326 0.00073 0.00535 0.01125 0.01563 Eigenvalues --- 0.01828 0.01904 0.02177 0.02230 0.02291 Eigenvalues --- 0.02752 0.03081 0.03527 0.03644 0.04273 Eigenvalues --- 0.04833 0.04944 0.05075 0.05455 0.06551 Eigenvalues --- 0.06970 0.07106 0.07322 0.07817 0.08272 Eigenvalues --- 0.08979 0.09132 0.09861 0.10884 0.11176 Eigenvalues --- 0.11283 0.12686 0.12945 0.14438 0.15412 Eigenvalues --- 0.15915 0.20582 0.21157 0.24628 0.24677 Eigenvalues --- 0.24988 0.27528 0.29312 0.29537 0.31888 Eigenvalues --- 0.34071 0.35509 0.35517 0.35781 0.35800 Eigenvalues --- 0.35810 0.35868 0.36004 0.36064 0.36997 Eigenvalues --- 0.37112 0.39343 0.42053 0.44029 0.58472 Eigenvalues --- 0.62107 1.10353 1.117761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 R12 D20 R13 1 0.58557 0.52528 -0.16487 0.14658 0.14442 D18 R7 D46 D67 D59 1 -0.13873 -0.13212 -0.12838 0.12385 0.11867 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07097 -0.00430 -0.00017 -0.05326 2 R2 0.00051 0.01229 -0.00106 0.00073 3 R3 -0.00015 -0.00696 0.00025 0.00535 4 R4 0.06938 0.00534 0.00000 0.01125 5 R5 -0.00131 0.00879 -0.00021 0.01563 6 R6 -0.00018 -0.00799 -0.00001 0.01828 7 R7 0.00007 -0.13212 0.00005 0.01904 8 R8 0.00119 -0.00294 -0.00010 0.02177 9 R9 -0.42215 0.58557 0.00004 0.02230 10 R10 0.00118 -0.00338 0.00014 0.02291 11 R11 -0.39928 0.52528 -0.00004 0.02752 12 R12 0.00922 -0.16487 0.00008 0.03081 13 R13 -0.25374 0.14442 0.00017 0.03527 14 R14 -0.00008 -0.00004 0.00017 0.03644 15 R15 0.00042 -0.00126 0.00006 0.04273 16 R16 -0.02194 0.00366 -0.00001 0.04833 17 R17 0.00940 -0.09992 0.00004 0.04944 18 R18 0.00039 0.00095 0.00002 0.05075 19 R19 -0.01574 -0.00744 0.00000 0.05455 20 R20 -0.00009 0.00152 0.00017 0.06551 21 R21 0.00017 0.00137 0.00001 0.06970 22 R22 -0.00025 -0.00114 0.00004 0.07106 23 R23 -0.07220 0.01424 -0.00030 0.07322 24 R24 0.00015 0.00080 -0.00015 0.07817 25 R25 -0.00025 -0.00261 0.00019 0.08272 26 A1 -0.07358 0.00361 -0.00002 0.08979 27 A2 0.06363 -0.00129 0.00045 0.09132 28 A3 0.00871 -0.00210 0.00029 0.09861 29 A4 0.04472 -0.02665 -0.00007 0.10884 30 A5 -0.07588 0.00037 -0.00011 0.11176 31 A6 0.06498 -0.00490 -0.00042 0.11283 32 A7 0.00996 0.00462 0.00014 0.12686 33 A8 0.03629 0.01891 0.00038 0.12945 34 A9 -0.14048 0.00945 -0.00030 0.14438 35 A10 0.04028 -0.06173 -0.00020 0.15412 36 A11 0.06348 0.02967 -0.00001 0.15915 37 A12 0.02530 -0.01693 0.00014 0.20582 38 A13 0.01386 -0.06377 0.00084 0.21157 39 A14 0.03243 0.01372 -0.00042 0.24628 40 A15 -0.14334 0.01093 -0.00068 0.24677 41 A16 0.03732 -0.05732 0.00002 0.24988 42 A17 0.06806 0.02779 -0.00167 0.27528 43 A18 0.04167 -0.00945 0.00044 0.29312 44 A19 0.00463 -0.05525 0.00011 0.29537 45 A20 0.05823 0.01854 -0.00043 0.31888 46 A21 -0.00995 0.00322 0.00101 0.34071 47 A22 -0.05110 -0.01828 -0.00008 0.35509 48 A23 0.01961 -0.04882 -0.00013 0.35517 49 A24 0.03364 -0.01811 -0.00003 0.35781 50 A25 0.02962 -0.06215 -0.00017 0.35800 51 A26 0.05847 0.00445 0.00009 0.35810 52 A27 -0.12794 0.03978 -0.00001 0.35868 53 A28 0.03477 0.00849 0.00005 0.36004 54 A29 0.01047 -0.04290 -0.00007 0.36064 55 A30 0.04860 -0.02247 0.00001 0.36997 56 A31 0.02573 -0.05000 -0.00003 0.37112 57 A32 0.06094 0.00859 0.00024 0.39343 58 A33 -0.13026 0.02328 -0.00021 0.42053 59 A34 0.03469 0.01358 -0.00056 0.44029 60 A35 0.05825 0.01771 -0.00026 0.58472 61 A36 -0.05075 -0.02424 -0.00123 0.62107 62 A37 -0.01008 0.01144 -0.00014 1.10353 63 A38 0.01793 0.01239 -0.00024 1.11776 64 A39 0.01837 -0.02318 0.000001000.00000 65 A40 0.01705 0.02441 0.000001000.00000 66 A41 -0.00203 0.00228 0.000001000.00000 67 A42 -0.03933 -0.00273 0.000001000.00000 68 A43 -0.01123 -0.01594 0.000001000.00000 69 A44 0.02325 0.00868 0.000001000.00000 70 A45 0.01891 0.01381 0.000001000.00000 71 A46 0.01321 -0.00870 0.000001000.00000 72 A47 -0.04271 0.00093 0.000001000.00000 73 A48 -0.01177 -0.01414 0.000001000.00000 74 A49 -0.00079 -0.00204 0.000001000.00000 75 D1 -0.22117 0.05920 0.000001000.00000 76 D2 -0.11713 0.04104 0.000001000.00000 77 D3 0.13095 -0.02855 0.000001000.00000 78 D4 0.05599 0.09721 0.000001000.00000 79 D5 0.06328 0.00073 0.000001000.00000 80 D6 0.01460 -0.00816 0.000001000.00000 81 D7 -0.06036 0.11761 0.000001000.00000 82 D8 -0.05307 0.02113 0.000001000.00000 83 D9 0.21932 -0.06412 0.000001000.00000 84 D10 0.11762 -0.05425 0.000001000.00000 85 D11 -0.12696 0.04042 0.000001000.00000 86 D12 -0.04814 -0.10757 0.000001000.00000 87 D13 -0.07912 0.00287 0.000001000.00000 88 D14 -0.01277 0.02938 0.000001000.00000 89 D15 0.06605 -0.11861 0.000001000.00000 90 D16 0.03507 -0.00817 0.000001000.00000 91 D17 -0.00118 -0.00716 0.000001000.00000 92 D18 0.14322 -0.13873 0.000001000.00000 93 D19 0.07048 -0.06998 0.000001000.00000 94 D20 -0.14319 0.14658 0.000001000.00000 95 D21 0.00121 0.01501 0.000001000.00000 96 D22 -0.07153 0.08376 0.000001000.00000 97 D23 -0.06971 0.06128 0.000001000.00000 98 D24 0.07469 -0.07029 0.000001000.00000 99 D25 0.00195 -0.00154 0.000001000.00000 100 D26 -0.13625 0.01562 0.000001000.00000 101 D27 -0.06175 0.00322 0.000001000.00000 102 D28 -0.01479 -0.00352 0.000001000.00000 103 D29 -0.07896 0.01074 0.000001000.00000 104 D30 -0.00446 -0.00166 0.000001000.00000 105 D31 0.04250 -0.00840 0.000001000.00000 106 D32 0.00237 0.01173 0.000001000.00000 107 D33 0.07688 -0.00067 0.000001000.00000 108 D34 0.12384 -0.00741 0.000001000.00000 109 D35 0.14919 -0.01212 0.000001000.00000 110 D36 0.07075 -0.00414 0.000001000.00000 111 D37 0.02285 -0.00439 0.000001000.00000 112 D38 0.09002 -0.00295 0.000001000.00000 113 D39 0.01158 0.00503 0.000001000.00000 114 D40 -0.03632 0.00477 0.000001000.00000 115 D41 0.00676 -0.00997 0.000001000.00000 116 D42 -0.07168 -0.00199 0.000001000.00000 117 D43 -0.11959 -0.00224 0.000001000.00000 118 D44 0.06947 -0.03617 0.000001000.00000 119 D45 0.00065 0.01396 0.000001000.00000 120 D46 0.08476 -0.12838 0.000001000.00000 121 D47 0.04951 -0.02291 0.000001000.00000 122 D48 -0.01931 0.02722 0.000001000.00000 123 D49 0.06480 -0.11512 0.000001000.00000 124 D50 -0.00140 0.00422 0.000001000.00000 125 D51 -0.01397 0.02718 0.000001000.00000 126 D52 0.01261 -0.01200 0.000001000.00000 127 D53 0.00004 0.01096 0.000001000.00000 128 D54 -0.01852 0.00851 0.000001000.00000 129 D55 -0.03602 0.01265 0.000001000.00000 130 D56 -0.04368 0.03299 0.000001000.00000 131 D57 -0.03374 0.09418 0.000001000.00000 132 D58 -0.05125 0.09833 0.000001000.00000 133 D59 -0.05890 0.11867 0.000001000.00000 134 D60 0.04197 -0.04403 0.000001000.00000 135 D61 0.02446 -0.03989 0.000001000.00000 136 D62 0.01680 -0.01955 0.000001000.00000 137 D63 -0.07974 0.04294 0.000001000.00000 138 D64 -0.06106 0.02529 0.000001000.00000 139 D65 0.00103 -0.00714 0.000001000.00000 140 D66 0.01971 -0.02479 0.000001000.00000 141 D67 -0.08776 0.12385 0.000001000.00000 142 D68 -0.06908 0.10620 0.000001000.00000 143 D69 0.06492 -0.04043 0.000001000.00000 144 D70 0.04044 -0.02246 0.000001000.00000 145 D71 0.05704 -0.02250 0.000001000.00000 146 D72 0.07065 -0.11792 0.000001000.00000 147 D73 0.04616 -0.09995 0.000001000.00000 148 D74 0.06277 -0.09999 0.000001000.00000 149 D75 -0.00864 0.00843 0.000001000.00000 150 D76 -0.03313 0.02641 0.000001000.00000 151 D77 -0.01652 0.02637 0.000001000.00000 152 D78 -0.00244 -0.00560 0.000001000.00000 153 D79 -0.01220 -0.03083 0.000001000.00000 154 D80 0.02054 -0.02035 0.000001000.00000 155 D81 0.00375 0.02714 0.000001000.00000 156 D82 -0.00600 0.00191 0.000001000.00000 157 D83 0.02674 0.01240 0.000001000.00000 158 D84 -0.02808 0.01873 0.000001000.00000 159 D85 -0.03784 -0.00650 0.000001000.00000 160 D86 -0.00510 0.00398 0.000001000.00000 RFO step: Lambda0=5.727005035D-07 Lambda=-7.89229715D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06714872 RMS(Int)= 0.00222382 Iteration 2 RMS(Cart)= 0.00291010 RMS(Int)= 0.00054380 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00054379 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63364 -0.00058 0.00000 -0.00117 -0.00095 2.63269 R2 2.80012 0.00028 0.00000 0.00052 0.00040 2.80052 R3 2.25165 0.00000 0.00000 0.00040 0.00040 2.25205 R4 2.63707 -0.00029 0.00000 -0.00287 -0.00262 2.63445 R5 2.79579 -0.00013 0.00000 0.00250 0.00244 2.79823 R6 2.25248 -0.00020 0.00000 -0.00070 -0.00070 2.25178 R7 2.59402 -0.00148 0.00000 -0.01236 -0.01298 2.58104 R8 2.01267 0.00003 0.00000 0.00022 0.00022 2.01289 R9 4.23341 -0.00017 0.00000 -0.00935 -0.00954 4.22388 R10 2.01295 -0.00001 0.00000 -0.00024 -0.00024 2.01271 R11 4.19042 -0.00022 0.00000 0.02732 0.02730 4.21772 R12 2.59024 -0.00019 0.00000 -0.00326 -0.00310 2.58714 R13 2.63710 0.00000 0.00000 0.00386 0.00400 2.64111 R14 2.02588 0.00004 0.00000 0.00030 0.00030 2.02617 R15 2.02916 -0.00005 0.00000 0.00014 0.00014 2.02930 R16 2.86977 -0.00092 0.00000 -0.00777 -0.00768 2.86209 R17 2.59330 0.00001 0.00000 -0.00270 -0.00272 2.59058 R18 2.03010 -0.00005 0.00000 -0.00067 -0.00067 2.02943 R19 2.87244 -0.00067 0.00000 -0.00783 -0.00777 2.86467 R20 2.02630 -0.00004 0.00000 -0.00042 -0.00042 2.02588 R21 2.04398 -0.00011 0.00000 -0.00047 -0.00047 2.04351 R22 2.05048 0.00005 0.00000 0.00019 0.00019 2.05067 R23 2.94146 0.00122 0.00000 0.01647 0.01667 2.95812 R24 2.04449 -0.00006 0.00000 -0.00073 -0.00073 2.04377 R25 2.05050 -0.00020 0.00000 -0.00113 -0.00113 2.04937 A1 1.85262 0.00034 0.00000 0.00118 0.00078 1.85340 A2 2.13879 -0.00019 0.00000 -0.00035 -0.00017 2.13862 A3 2.29172 -0.00015 0.00000 -0.00074 -0.00055 2.29116 A4 1.93405 -0.00068 0.00000 -0.00633 -0.00623 1.92782 A5 1.85055 0.00043 0.00000 0.00422 0.00392 1.85447 A6 2.13782 -0.00019 0.00000 -0.00005 0.00008 2.13790 A7 2.29477 -0.00024 0.00000 -0.00423 -0.00408 2.29069 A8 1.88963 -0.00004 0.00000 -0.00204 -0.00197 1.88766 A9 2.10664 0.00005 0.00000 -0.00252 -0.00238 2.10426 A10 1.61669 -0.00011 0.00000 0.02149 0.02241 1.63911 A11 2.21325 -0.00002 0.00000 0.00465 0.00451 2.21777 A12 1.88178 0.00021 0.00000 -0.00233 -0.00400 1.87779 A13 1.57514 -0.00006 0.00000 -0.01633 -0.01572 1.55941 A14 1.88604 -0.00007 0.00000 0.00182 0.00200 1.88803 A15 2.09763 0.00013 0.00000 0.00402 0.00411 2.10173 A16 1.68748 -0.00016 0.00000 -0.03819 -0.03741 1.65007 A17 2.21712 -0.00009 0.00000 -0.00117 -0.00144 2.21567 A18 1.87007 0.00022 0.00000 0.01173 0.01014 1.88022 A19 1.54501 0.00001 0.00000 0.01159 0.01225 1.55726 A20 2.07173 0.00005 0.00000 0.00380 0.00328 2.07501 A21 2.09890 0.00000 0.00000 -0.00300 -0.00276 2.09614 A22 2.08582 -0.00005 0.00000 -0.00019 0.00007 2.08589 A23 1.71484 -0.00025 0.00000 -0.00503 -0.00481 1.71003 A24 1.71151 0.00012 0.00000 0.00357 0.00407 1.71558 A25 1.64594 0.00023 0.00000 -0.00342 -0.00433 1.64161 A26 2.08170 0.00007 0.00000 0.00016 0.00016 2.08186 A27 2.08250 0.00008 0.00000 0.01493 0.01436 2.09687 A28 2.04476 -0.00019 0.00000 -0.01310 -0.01245 2.03231 A29 1.70257 -0.00018 0.00000 0.00597 0.00602 1.70858 A30 1.72730 0.00011 0.00000 -0.01398 -0.01360 1.71370 A31 1.62849 0.00012 0.00000 0.01286 0.01239 1.64088 A32 2.07665 0.00008 0.00000 0.00591 0.00603 2.08269 A33 2.10967 -0.00013 0.00000 -0.01409 -0.01486 2.09482 A34 2.02845 0.00004 0.00000 0.00601 0.00671 2.03515 A35 2.07671 0.00003 0.00000 -0.00127 -0.00200 2.07471 A36 2.08651 0.00001 0.00000 -0.00062 -0.00032 2.08619 A37 2.09071 -0.00005 0.00000 0.00445 0.00480 2.09551 A38 1.93801 -0.00014 0.00000 -0.00976 -0.00883 1.92919 A39 1.86124 -0.00033 0.00000 -0.00371 -0.00307 1.85817 A40 1.96236 -0.00017 0.00000 0.00066 -0.00194 1.96042 A41 1.86654 -0.00005 0.00000 -0.00421 -0.00469 1.86184 A42 1.93666 0.00014 0.00000 0.00505 0.00558 1.94224 A43 1.89434 0.00056 0.00000 0.01196 0.01292 1.90726 A44 1.95966 -0.00002 0.00000 0.00661 0.00396 1.96362 A45 1.92808 -0.00017 0.00000 0.00152 0.00224 1.93032 A46 1.87513 -0.00022 0.00000 -0.01602 -0.01521 1.85992 A47 1.93675 0.00017 0.00000 0.00834 0.00900 1.94575 A48 1.89891 0.00026 0.00000 -0.00117 -0.00033 1.89858 A49 1.86135 -0.00002 0.00000 -0.00058 -0.00099 1.86035 D1 -0.13717 -0.00011 0.00000 -0.01732 -0.01694 -0.15411 D2 3.01551 -0.00013 0.00000 -0.02522 -0.02469 2.99082 D3 0.06956 0.00015 0.00000 0.02683 0.02671 0.09627 D4 2.81493 0.00005 0.00000 0.03701 0.03702 2.85196 D5 -1.85930 -0.00001 0.00000 0.02867 0.02977 -1.82953 D6 -3.08447 0.00017 0.00000 0.03570 0.03540 -3.04907 D7 -0.33910 0.00007 0.00000 0.04588 0.04572 -0.29338 D8 1.26985 0.00001 0.00000 0.03754 0.03847 1.30832 D9 0.14835 0.00007 0.00000 0.00260 0.00226 0.15061 D10 -3.00179 0.00000 0.00000 -0.00351 -0.00400 -3.00579 D11 -0.10070 -0.00003 0.00000 0.01430 0.01452 -0.08618 D12 -2.86545 0.00001 0.00000 0.01297 0.01303 -2.85242 D13 1.81461 0.00014 0.00000 0.01936 0.01820 1.83281 D14 3.05051 0.00005 0.00000 0.02115 0.02151 3.07203 D15 0.28577 0.00009 0.00000 0.01981 0.02002 0.30579 D16 -1.31736 0.00022 0.00000 0.02621 0.02519 -1.29216 D17 0.01908 -0.00008 0.00000 -0.02520 -0.02519 -0.00611 D18 -2.69139 -0.00003 0.00000 -0.03788 -0.03808 -2.72947 D19 1.82069 -0.00019 0.00000 -0.06260 -0.06233 1.75836 D20 2.75438 -0.00010 0.00000 -0.02590 -0.02563 2.72875 D21 0.04391 -0.00005 0.00000 -0.03857 -0.03852 0.00538 D22 -1.72719 -0.00022 0.00000 -0.06329 -0.06278 -1.78997 D23 -1.70922 -0.00002 0.00000 -0.04757 -0.04798 -1.75719 D24 1.86350 0.00003 0.00000 -0.06025 -0.06087 1.80263 D25 0.09240 -0.00014 0.00000 -0.08497 -0.08512 0.00728 D26 -1.02131 0.00019 0.00000 0.06881 0.06875 -0.95256 D27 1.09583 0.00023 0.00000 0.06861 0.06873 1.16456 D28 -3.12393 0.00010 0.00000 0.05510 0.05577 -3.06817 D29 0.90105 0.00015 0.00000 0.07397 0.07404 0.97509 D30 3.01819 0.00019 0.00000 0.07377 0.07402 3.09220 D31 -1.20158 0.00005 0.00000 0.06026 0.06105 -1.14052 D32 -3.12881 0.00015 0.00000 0.07156 0.07148 -3.05733 D33 -1.01167 0.00019 0.00000 0.07136 0.07146 -0.94022 D34 1.05175 0.00006 0.00000 0.05785 0.05850 1.11024 D35 0.87945 0.00010 0.00000 0.06614 0.06611 0.94556 D36 -1.23323 0.00004 0.00000 0.06189 0.06167 -1.17157 D37 3.00435 -0.00004 0.00000 0.05513 0.05433 3.05868 D38 -1.06268 0.00018 0.00000 0.07569 0.07568 -0.98700 D39 3.10782 0.00012 0.00000 0.07144 0.07123 -3.10413 D40 1.06222 0.00004 0.00000 0.06468 0.06390 1.12612 D41 2.97775 0.00022 0.00000 0.07012 0.07020 3.04795 D42 0.86507 0.00016 0.00000 0.06587 0.06575 0.93082 D43 -1.18053 0.00008 0.00000 0.05910 0.05842 -1.12211 D44 -1.13202 0.00008 0.00000 0.00076 0.00139 -1.13063 D45 -2.94907 0.00007 0.00000 -0.00041 -0.00052 -2.94958 D46 0.60804 0.00022 0.00000 -0.00260 -0.00315 0.60490 D47 1.76210 0.00007 0.00000 0.00352 0.00411 1.76621 D48 -0.05495 0.00005 0.00000 0.00235 0.00220 -0.05275 D49 -2.78102 0.00021 0.00000 0.00015 -0.00043 -2.78145 D50 0.03470 0.00002 0.00000 -0.03150 -0.03153 0.00317 D51 2.91836 -0.00004 0.00000 -0.01977 -0.01988 2.89848 D52 -2.86131 0.00003 0.00000 -0.03382 -0.03382 -2.89513 D53 0.02235 -0.00004 0.00000 -0.02209 -0.02217 0.00018 D54 -1.06746 -0.00015 0.00000 0.08732 0.08716 -0.98030 D55 -3.09485 0.00017 0.00000 0.09957 0.09900 -2.99585 D56 1.11414 -0.00020 0.00000 0.08694 0.08627 1.20041 D57 -2.84714 -0.00002 0.00000 0.09226 0.09258 -2.75456 D58 1.40865 0.00031 0.00000 0.10451 0.10442 1.51307 D59 -0.66555 -0.00006 0.00000 0.09188 0.09169 -0.57386 D60 0.70132 0.00008 0.00000 0.08719 0.08729 0.78861 D61 -1.32607 0.00040 0.00000 0.09944 0.09913 -1.22694 D62 2.88292 0.00003 0.00000 0.08681 0.08640 2.96931 D63 1.13034 -0.00016 0.00000 -0.00049 -0.00105 1.12929 D64 -1.75269 -0.00011 0.00000 -0.01148 -0.01199 -1.76468 D65 2.95707 -0.00012 0.00000 -0.01167 -0.01171 2.94536 D66 0.07404 -0.00007 0.00000 -0.02266 -0.02265 0.05139 D67 -0.58801 -0.00016 0.00000 -0.01634 -0.01600 -0.60401 D68 2.81215 -0.00011 0.00000 -0.02733 -0.02694 2.78520 D69 -1.29852 0.00037 0.00000 0.08919 0.08976 -1.20876 D70 0.87359 0.00045 0.00000 0.10608 0.10624 0.97983 D71 2.89750 0.00021 0.00000 0.09710 0.09766 2.99516 D72 0.46127 0.00021 0.00000 0.10175 0.10171 0.56298 D73 2.63338 0.00029 0.00000 0.11865 0.11819 2.75157 D74 -1.62589 0.00005 0.00000 0.10967 0.10961 -1.51628 D75 -3.07321 0.00018 0.00000 0.09735 0.09756 -2.97565 D76 -0.90109 0.00026 0.00000 0.11424 0.11404 -0.78706 D77 1.12281 0.00001 0.00000 0.10526 0.10546 1.22827 D78 0.13595 -0.00013 0.00000 -0.12915 -0.12923 0.00672 D79 -2.03135 -0.00002 0.00000 -0.14236 -0.14209 -2.17344 D80 2.20918 -0.00025 0.00000 -0.14577 -0.14591 2.06328 D81 2.31829 -0.00033 0.00000 -0.13764 -0.13805 2.18024 D82 0.15099 -0.00022 0.00000 -0.15085 -0.15091 0.00007 D83 -1.89167 -0.00045 0.00000 -0.15426 -0.15473 -2.04639 D84 -1.91875 0.00003 0.00000 -0.13265 -0.13260 -2.05135 D85 2.19713 0.00014 0.00000 -0.14585 -0.14546 2.05167 D86 0.15448 -0.00009 0.00000 -0.14926 -0.14928 0.00520 Item Value Threshold Converged? Maximum Force 0.001478 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.300933 0.001800 NO RMS Displacement 0.067050 0.001200 NO Predicted change in Energy=-5.728347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.589309 1.153313 -0.195967 2 8 0 -2.112618 0.007898 0.399903 3 6 0 -1.603825 -1.136103 -0.213191 4 6 0 -0.535541 -0.675162 -1.129137 5 6 0 -0.523094 0.690541 -1.115353 6 1 0 -0.171051 -1.312813 -1.900592 7 1 0 -0.150496 1.335112 -1.876993 8 8 0 -2.008478 -2.229079 0.034894 9 8 0 -1.989436 2.247074 0.056648 10 6 0 0.741604 -0.719405 1.337980 11 6 0 1.118568 -1.379159 0.199148 12 6 0 1.149312 1.341607 0.211538 13 6 0 0.758951 0.678078 1.345841 14 1 0 0.231210 -1.245709 2.120365 15 1 0 0.941215 -2.435379 0.120923 16 1 0 0.994898 2.402168 0.143042 17 1 0 0.261973 1.208256 2.134015 18 6 0 2.212202 -0.811858 -0.681763 19 1 0 2.129899 -1.201613 -1.687097 20 1 0 3.151410 -1.179349 -0.281232 21 6 0 2.226204 0.753448 -0.678620 22 1 0 2.150980 1.152234 -1.681110 23 1 0 3.176048 1.093313 -0.280642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393158 0.000000 3 C 2.289527 1.394092 0.000000 4 C 2.307500 2.300371 1.480761 0.000000 5 C 1.481973 2.299693 2.306188 1.365829 0.000000 6 H 3.316472 3.287284 2.220674 1.065174 2.180359 7 H 2.220154 3.285677 3.314710 2.179162 1.065080 8 O 3.416076 2.268951 1.191590 2.437041 3.471832 9 O 1.191734 2.268680 3.415757 3.472660 2.438554 10 C 3.360540 3.091204 2.842676 2.778439 3.099396 11 C 3.728556 3.522043 2.764149 2.235179 2.950699 12 C 2.775169 3.529087 3.728164 2.950169 2.231920 13 C 2.849096 3.096748 3.362222 3.103624 2.775116 14 H 3.799341 3.166236 2.970664 3.387136 3.845505 15 H 4.402577 3.920883 2.876973 2.615687 3.666599 16 H 2.890102 3.931306 4.404500 3.664784 2.611039 17 H 2.976421 3.175955 3.806126 3.851163 3.382713 18 C 4.306899 4.532777 3.858335 2.787278 3.150721 19 H 4.647758 4.880311 4.014646 2.773633 3.308400 20 H 5.284222 5.439071 4.755918 3.816642 4.206450 21 C 3.866651 4.532597 4.296062 3.141835 2.784480 22 H 4.024352 4.880408 4.635712 3.295670 2.771986 23 H 4.766487 5.441622 5.274659 4.198016 3.813478 6 7 8 9 10 6 H 0.000000 7 H 2.648110 0.000000 8 O 2.821664 4.450940 0.000000 9 O 4.450856 2.819991 4.476247 0.000000 10 C 3.416639 3.918283 3.397072 4.230886 0.000000 11 C 2.465041 3.645291 3.244650 4.778030 1.369057 12 C 3.640110 2.459981 4.769973 3.270414 2.383877 13 C 3.920189 3.412543 4.222417 3.417221 1.397613 14 H 4.041585 4.773385 3.214406 4.624903 1.072205 15 H 2.565894 4.404554 2.958149 5.524329 2.113206 16 H 4.397382 2.555597 5.520907 2.989610 3.352053 17 H 4.777170 4.034155 4.623476 3.234724 2.139999 18 C 2.723306 3.408870 4.509573 5.249389 2.500113 19 H 2.313507 3.416319 4.598598 5.648276 3.363180 20 H 3.698498 4.446521 5.275065 6.187313 2.939483 21 C 3.392563 2.724543 5.228489 4.532457 2.905170 22 H 3.393591 2.317025 5.628413 4.621853 3.821554 23 H 4.429081 3.697661 6.165806 5.303504 3.439826 11 12 13 14 15 11 C 0.000000 12 C 2.720968 0.000000 13 C 2.382531 1.370875 0.000000 14 H 2.120446 3.343761 2.139942 0.000000 15 H 1.073859 3.783799 3.350710 2.432528 0.000000 16 H 3.783765 1.073930 2.115393 4.219009 4.837895 17 H 3.342482 2.121573 1.072052 2.454196 4.217818 18 C 1.514553 2.562251 2.905688 3.458971 2.212585 19 H 2.147611 3.321797 3.822493 4.254848 2.490799 20 H 2.098365 3.256752 3.438206 3.781487 2.573772 21 C 2.558388 1.515918 2.501391 3.976299 3.529742 22 H 3.318011 2.149724 3.365264 4.887418 4.193068 23 H 3.252160 2.100368 2.942826 4.461830 4.196117 16 17 18 19 20 16 H 0.000000 17 H 2.434457 0.000000 18 C 3.534416 3.976539 0.000000 19 H 4.198199 4.888509 1.081379 0.000000 20 H 4.202120 4.459027 1.085167 1.737941 0.000000 21 C 2.215744 3.460632 1.565372 2.201946 2.179364 22 H 2.495273 4.257542 2.204563 2.353950 2.897723 23 H 2.578764 3.786240 2.172458 2.887773 2.272795 21 22 23 21 C 0.000000 22 H 1.081515 0.000000 23 H 1.084481 1.736533 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465929 -1.137033 -0.217086 2 8 0 1.998739 0.013475 0.360266 3 6 0 1.445685 1.152396 -0.223242 4 6 0 0.343819 0.679496 -1.092098 5 6 0 0.352270 -0.686287 -1.084747 6 1 0 -0.064786 1.315005 -1.842942 7 1 0 -0.044967 -1.333008 -1.831976 8 8 0 1.844942 2.250228 0.011806 9 8 0 1.893307 -2.225758 0.011510 10 6 0 -0.820358 0.693571 1.430643 11 6 0 -1.258452 1.352621 0.313484 12 6 0 -1.248240 -1.368328 0.313343 13 6 0 -0.816598 -0.704036 1.432136 14 1 0 -0.282784 1.224022 2.191734 15 1 0 -1.100525 2.411727 0.232692 16 1 0 -1.081385 -2.426131 0.232485 17 1 0 -0.276491 -1.230165 2.194217 18 6 0 -2.382469 0.772837 -0.519766 19 1 0 -2.351747 1.168242 -1.525794 20 1 0 -3.307844 1.124371 -0.075141 21 6 0 -2.373093 -0.792501 -0.523996 22 1 0 -2.337616 -1.185660 -1.530893 23 1 0 -3.298716 -1.148385 -0.085055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2374146 0.8952498 0.6728895 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8313933379 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.014747 0.000231 -0.003324 Ang= 1.73 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610265063 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0019 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 -0.000031580 0.001274631 -0.000547789 2 8 0.000439837 -0.000251153 -0.001016482 3 6 0.000376290 -0.001497720 0.000794669 4 6 -0.000667583 -0.002771421 0.000271054 5 6 -0.000907254 0.003318329 -0.000510629 6 1 0.000032926 0.000013801 0.000199729 7 1 0.000115971 0.000116408 0.000094836 8 8 -0.000508968 -0.000355203 -0.000193652 9 8 0.000433219 0.000106610 0.000321495 10 6 0.000202245 0.000740285 0.001023269 11 6 -0.000141411 -0.001245982 0.000663198 12 6 -0.000641790 -0.000714182 0.001439251 13 6 0.000206748 0.000185509 -0.000411381 14 1 -0.000398048 0.000141062 -0.000238103 15 1 -0.000312122 -0.000147670 0.000277467 16 1 0.000178182 0.000104042 0.000343496 17 1 -0.000416714 -0.000053508 -0.000083759 18 6 -0.000281782 0.002114113 -0.000859559 19 1 0.000138974 0.000603244 -0.000559227 20 1 0.000562256 0.001471934 -0.000290773 21 6 0.001103629 -0.001800689 -0.000183865 22 1 -0.000173314 -0.000962308 -0.000545016 23 1 0.000690288 -0.000390136 0.000011770 ------------------------------------------------------------------- Cartesian Forces: Max 0.003318329 RMS 0.000850573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003059207 RMS 0.000526084 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 19 20 26 27 28 29 30 31 32 33 34 38 39 41 42 43 46 47 48 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05049 0.00139 0.00531 0.01043 0.01513 Eigenvalues --- 0.01744 0.01871 0.02111 0.02224 0.02269 Eigenvalues --- 0.02697 0.03094 0.03489 0.03572 0.04244 Eigenvalues --- 0.04834 0.04938 0.05038 0.05469 0.06537 Eigenvalues --- 0.06957 0.07086 0.07417 0.07842 0.08321 Eigenvalues --- 0.08896 0.09204 0.09875 0.10934 0.11215 Eigenvalues --- 0.11394 0.12586 0.12889 0.14486 0.15444 Eigenvalues --- 0.15942 0.20596 0.21273 0.24699 0.24792 Eigenvalues --- 0.24995 0.28144 0.29332 0.29551 0.31967 Eigenvalues --- 0.34457 0.35510 0.35527 0.35781 0.35809 Eigenvalues --- 0.35818 0.35870 0.36006 0.36070 0.37003 Eigenvalues --- 0.37113 0.39515 0.42217 0.44132 0.58434 Eigenvalues --- 0.62187 1.10355 1.117791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 D20 R13 R12 1 0.57662 0.54123 0.14591 0.14365 -0.14239 D18 R7 D46 D67 D59 1 -0.13937 -0.13250 -0.13036 0.12361 0.12225 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07031 -0.00134 0.00028 -0.05049 2 R2 -0.00074 0.00585 0.00000 0.00139 3 R3 -0.00018 -0.00719 0.00005 0.00531 4 R4 0.07038 0.00474 0.00029 0.01043 5 R5 -0.00019 0.00548 -0.00055 0.01513 6 R6 -0.00016 -0.00699 -0.00010 0.01744 7 R7 0.00078 -0.13250 -0.00017 0.01871 8 R8 0.00124 -0.00459 0.00022 0.02111 9 R9 -0.42191 0.57662 -0.00012 0.02224 10 R10 0.00124 -0.00279 -0.00022 0.02269 11 R11 -0.40304 0.54123 0.00012 0.02697 12 R12 0.00977 -0.14239 -0.00017 0.03094 13 R13 -0.25340 0.14365 -0.00047 0.03489 14 R14 -0.00009 0.00024 0.00017 0.03572 15 R15 0.00044 0.00025 -0.00003 0.04244 16 R16 -0.01889 0.00558 -0.00010 0.04834 17 R17 0.01000 -0.11202 0.00000 0.04938 18 R18 0.00043 0.00024 0.00012 0.05038 19 R19 -0.01782 -0.00631 0.00011 0.05469 20 R20 -0.00008 0.00214 -0.00029 0.06537 21 R21 0.00020 0.00258 0.00003 0.06957 22 R22 -0.00027 -0.00185 -0.00005 0.07086 23 R23 -0.07236 0.00509 0.00071 0.07417 24 R24 0.00019 0.00177 -0.00040 0.07842 25 R25 -0.00021 -0.00069 -0.00047 0.08321 26 A1 -0.07540 0.00022 0.00014 0.08896 27 A2 0.06485 0.00099 -0.00098 0.09204 28 A3 0.01018 -0.00116 0.00069 0.09875 29 A4 0.04411 -0.02139 -0.00009 0.10934 30 A5 -0.07524 -0.00721 -0.00034 0.11215 31 A6 0.06427 -0.00046 0.00082 0.11394 32 A7 0.00934 0.00778 -0.00003 0.12586 33 A8 0.03408 0.02384 -0.00022 0.12889 34 A9 -0.13971 0.00396 -0.00076 0.14486 35 A10 0.04264 -0.06513 -0.00043 0.15444 36 A11 0.06457 0.02907 -0.00007 0.15942 37 A12 0.02519 -0.01638 -0.00050 0.20596 38 A13 0.01412 -0.05970 -0.00159 0.21273 39 A14 0.03409 0.01361 0.00022 0.24699 40 A15 -0.14264 0.00858 0.00151 0.24792 41 A16 0.03671 -0.05870 0.00024 0.24995 42 A17 0.06622 0.03035 0.00366 0.28144 43 A18 0.04139 -0.00920 -0.00139 0.29332 44 A19 0.00441 -0.05811 -0.00037 0.29551 45 A20 0.05764 0.01650 0.00077 0.31967 46 A21 -0.00960 0.00594 -0.00302 0.34457 47 A22 -0.05065 -0.01804 0.00012 0.35510 48 A23 0.01966 -0.04931 0.00058 0.35527 49 A24 0.03377 -0.01730 -0.00002 0.35781 50 A25 0.03113 -0.05901 0.00014 0.35809 51 A26 0.05900 0.00679 0.00069 0.35818 52 A27 -0.12885 0.03120 -0.00015 0.35870 53 A28 0.03482 0.01275 -0.00025 0.36006 54 A29 0.01138 -0.04953 0.00040 0.36070 55 A30 0.04955 -0.01989 -0.00009 0.37003 56 A31 0.02459 -0.04694 0.00010 0.37113 57 A32 0.05983 0.00624 -0.00012 0.39515 58 A33 -0.12991 0.02805 0.00000 0.42217 59 A34 0.03516 0.01223 0.00148 0.44132 60 A35 0.05798 0.02010 0.00036 0.58434 61 A36 -0.05053 -0.02375 0.00225 0.62187 62 A37 -0.01011 0.00822 0.00032 1.10355 63 A38 0.01884 0.01510 0.00054 1.11779 64 A39 0.01625 -0.01625 0.000001000.00000 65 A40 0.01917 0.02459 0.000001000.00000 66 A41 -0.00089 0.00207 0.000001000.00000 67 A42 -0.04091 -0.00391 0.000001000.00000 68 A43 -0.01131 -0.02405 0.000001000.00000 69 A44 0.02035 0.01282 0.000001000.00000 70 A45 0.01822 0.01392 0.000001000.00000 71 A46 0.01618 -0.01025 0.000001000.00000 72 A47 -0.04142 -0.00327 0.000001000.00000 73 A48 -0.01152 -0.01467 0.000001000.00000 74 A49 -0.00084 -0.00028 0.000001000.00000 75 D1 -0.21858 0.05210 0.000001000.00000 76 D2 -0.11546 0.03960 0.000001000.00000 77 D3 0.12841 -0.02628 0.000001000.00000 78 D4 0.05019 0.10448 0.000001000.00000 79 D5 0.06304 0.00307 0.000001000.00000 80 D6 0.01286 -0.01225 0.000001000.00000 81 D7 -0.06537 0.11850 0.000001000.00000 82 D8 -0.05251 0.01709 0.000001000.00000 83 D9 0.21880 -0.05508 0.000001000.00000 84 D10 0.11628 -0.04832 0.000001000.00000 85 D11 -0.12839 0.03365 0.000001000.00000 86 D12 -0.04906 -0.11142 0.000001000.00000 87 D13 -0.07897 -0.00363 0.000001000.00000 88 D14 -0.01392 0.02619 0.000001000.00000 89 D15 0.06540 -0.11889 0.000001000.00000 90 D16 0.03549 -0.01110 0.000001000.00000 91 D17 -0.00034 -0.00423 0.000001000.00000 92 D18 0.14460 -0.13937 0.000001000.00000 93 D19 0.07061 -0.06847 0.000001000.00000 94 D20 -0.14361 0.14591 0.000001000.00000 95 D21 0.00133 0.01077 0.000001000.00000 96 D22 -0.07266 0.08167 0.000001000.00000 97 D23 -0.07095 0.06599 0.000001000.00000 98 D24 0.07399 -0.06915 0.000001000.00000 99 D25 0.00000 0.00175 0.000001000.00000 100 D26 -0.13971 0.01227 0.000001000.00000 101 D27 -0.06468 0.00236 0.000001000.00000 102 D28 -0.01755 0.00082 0.000001000.00000 103 D29 -0.08304 0.01087 0.000001000.00000 104 D30 -0.00801 0.00096 0.000001000.00000 105 D31 0.03912 -0.00058 0.000001000.00000 106 D32 -0.00181 0.01442 0.000001000.00000 107 D33 0.07322 0.00450 0.000001000.00000 108 D34 0.12035 0.00297 0.000001000.00000 109 D35 0.14479 -0.01430 0.000001000.00000 110 D36 0.06727 -0.00331 0.000001000.00000 111 D37 0.01878 -0.00339 0.000001000.00000 112 D38 0.08614 -0.00513 0.000001000.00000 113 D39 0.00863 0.00586 0.000001000.00000 114 D40 -0.03986 0.00578 0.000001000.00000 115 D41 0.00314 -0.01240 0.000001000.00000 116 D42 -0.07438 -0.00141 0.000001000.00000 117 D43 -0.12287 -0.00149 0.000001000.00000 118 D44 0.06818 -0.03795 0.000001000.00000 119 D45 -0.00071 0.01082 0.000001000.00000 120 D46 0.08622 -0.13036 0.000001000.00000 121 D47 0.04912 -0.02024 0.000001000.00000 122 D48 -0.01978 0.02853 0.000001000.00000 123 D49 0.06716 -0.11265 0.000001000.00000 124 D50 0.00062 0.00019 0.000001000.00000 125 D51 -0.01272 0.02209 0.000001000.00000 126 D52 0.01384 -0.02079 0.000001000.00000 127 D53 0.00049 0.00110 0.000001000.00000 128 D54 -0.02210 0.00991 0.000001000.00000 129 D55 -0.03962 0.00886 0.000001000.00000 130 D56 -0.04716 0.03459 0.000001000.00000 131 D57 -0.03929 0.09757 0.000001000.00000 132 D58 -0.05680 0.09652 0.000001000.00000 133 D59 -0.06435 0.12225 0.000001000.00000 134 D60 0.03829 -0.03822 0.000001000.00000 135 D61 0.02077 -0.03927 0.000001000.00000 136 D62 0.01323 -0.01354 0.000001000.00000 137 D63 -0.08158 0.04475 0.000001000.00000 138 D64 -0.06241 0.02733 0.000001000.00000 139 D65 0.00092 -0.00740 0.000001000.00000 140 D66 0.02009 -0.02481 0.000001000.00000 141 D67 -0.08693 0.12361 0.000001000.00000 142 D68 -0.06775 0.10620 0.000001000.00000 143 D69 0.06188 -0.03461 0.000001000.00000 144 D70 0.03670 -0.01844 0.000001000.00000 145 D71 0.05400 -0.01741 0.000001000.00000 146 D72 0.06545 -0.11562 0.000001000.00000 147 D73 0.04028 -0.09946 0.000001000.00000 148 D74 0.05758 -0.09843 0.000001000.00000 149 D75 -0.01310 0.01044 0.000001000.00000 150 D76 -0.03828 0.02660 0.000001000.00000 151 D77 -0.02098 0.02763 0.000001000.00000 152 D78 -0.00052 -0.00676 0.000001000.00000 153 D79 -0.00805 -0.03255 0.000001000.00000 154 D80 0.02433 -0.02124 0.000001000.00000 155 D81 0.00745 0.02873 0.000001000.00000 156 D82 -0.00009 0.00294 0.000001000.00000 157 D83 0.03230 0.01426 0.000001000.00000 158 D84 -0.02513 0.01398 0.000001000.00000 159 D85 -0.03266 -0.01181 0.000001000.00000 160 D86 -0.00027 -0.00049 0.000001000.00000 RFO step: Lambda0=1.582163520D-06 Lambda=-2.07678978D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00568948 RMS(Int)= 0.00002194 Iteration 2 RMS(Cart)= 0.00002583 RMS(Int)= 0.00000649 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63269 0.00086 0.00000 0.00182 0.00182 2.63450 R2 2.80052 -0.00072 0.00000 -0.00214 -0.00214 2.79838 R3 2.25205 0.00002 0.00000 -0.00005 -0.00005 2.25200 R4 2.63445 0.00045 0.00000 0.00033 0.00034 2.63479 R5 2.79823 0.00009 0.00000 -0.00019 -0.00019 2.79804 R6 2.25178 0.00046 0.00000 0.00026 0.00026 2.25203 R7 2.58104 0.00306 0.00000 0.00816 0.00815 2.58919 R8 2.01289 -0.00014 0.00000 -0.00019 -0.00019 2.01270 R9 4.22388 0.00021 0.00000 -0.00617 -0.00617 4.21771 R10 2.01271 0.00004 0.00000 0.00004 0.00004 2.01275 R11 4.21772 0.00038 0.00000 -0.00342 -0.00343 4.21429 R12 2.58714 0.00088 0.00000 0.00278 0.00278 2.58992 R13 2.64111 -0.00026 0.00000 -0.00273 -0.00273 2.63838 R14 2.02617 -0.00005 0.00000 -0.00005 -0.00005 2.02613 R15 2.02930 0.00018 0.00000 0.00029 0.00029 2.02959 R16 2.86209 0.00202 0.00000 0.00584 0.00584 2.86793 R17 2.59058 -0.00041 0.00000 -0.00019 -0.00019 2.59039 R18 2.02943 0.00006 0.00000 0.00020 0.00020 2.02963 R19 2.86467 0.00142 0.00000 0.00331 0.00331 2.86798 R20 2.02588 0.00011 0.00000 0.00025 0.00025 2.02613 R21 2.04351 0.00029 0.00000 0.00055 0.00055 2.04406 R22 2.05067 -0.00012 0.00000 -0.00035 -0.00035 2.05032 R23 2.95812 -0.00291 0.00000 -0.00992 -0.00992 2.94820 R24 2.04377 0.00016 0.00000 0.00032 0.00032 2.04408 R25 2.04937 0.00049 0.00000 0.00094 0.00094 2.05032 A1 1.85340 -0.00067 0.00000 -0.00119 -0.00120 1.85219 A2 2.13862 0.00047 0.00000 -0.00013 -0.00013 2.13849 A3 2.29116 0.00020 0.00000 0.00129 0.00129 2.29245 A4 1.92782 0.00157 0.00000 0.00431 0.00431 1.93213 A5 1.85447 -0.00106 0.00000 -0.00238 -0.00239 1.85209 A6 2.13790 0.00045 0.00000 0.00048 0.00048 2.13838 A7 2.29069 0.00062 0.00000 0.00199 0.00198 2.29267 A8 1.88766 0.00022 0.00000 0.00050 0.00049 1.88815 A9 2.10426 -0.00015 0.00000 -0.00128 -0.00129 2.10297 A10 1.63911 0.00029 0.00000 0.00765 0.00766 1.64677 A11 2.21777 -0.00004 0.00000 -0.00206 -0.00207 2.21570 A12 1.87779 -0.00045 0.00000 0.00032 0.00031 1.87809 A13 1.55941 0.00009 0.00000 -0.00035 -0.00034 1.55907 A14 1.88803 -0.00001 0.00000 -0.00017 -0.00017 1.88786 A15 2.10173 -0.00008 0.00000 0.00091 0.00092 2.10265 A16 1.65007 0.00014 0.00000 -0.00120 -0.00121 1.64886 A17 2.21567 0.00018 0.00000 -0.00005 -0.00005 2.21562 A18 1.88022 -0.00039 0.00000 -0.00188 -0.00188 1.87834 A19 1.55726 0.00003 0.00000 0.00133 0.00133 1.55859 A20 2.07501 -0.00016 0.00000 -0.00014 -0.00014 2.07487 A21 2.09614 0.00006 0.00000 -0.00114 -0.00115 2.09499 A22 2.08589 0.00009 0.00000 -0.00020 -0.00021 2.08568 A23 1.71003 0.00027 0.00000 -0.00103 -0.00104 1.70899 A24 1.71558 -0.00023 0.00000 0.00151 0.00151 1.71709 A25 1.64161 -0.00026 0.00000 -0.00270 -0.00270 1.63891 A26 2.08186 -0.00005 0.00000 -0.00180 -0.00180 2.08006 A27 2.09687 -0.00035 0.00000 -0.00039 -0.00040 2.09647 A28 2.03231 0.00049 0.00000 0.00313 0.00313 2.03544 A29 1.70858 0.00033 0.00000 0.00050 0.00051 1.70909 A30 1.71370 -0.00020 0.00000 0.00396 0.00396 1.71766 A31 1.64088 -0.00017 0.00000 -0.00212 -0.00213 1.63875 A32 2.08269 -0.00020 0.00000 -0.00282 -0.00282 2.07986 A33 2.09482 0.00020 0.00000 0.00221 0.00222 2.09703 A34 2.03515 0.00001 0.00000 -0.00028 -0.00028 2.03488 A35 2.07471 0.00011 0.00000 0.00028 0.00029 2.07499 A36 2.08619 -0.00008 0.00000 -0.00055 -0.00055 2.08564 A37 2.09551 -0.00001 0.00000 -0.00071 -0.00072 2.09479 A38 1.92919 0.00025 0.00000 0.00218 0.00218 1.93137 A39 1.85817 0.00078 0.00000 0.00631 0.00631 1.86449 A40 1.96042 0.00041 0.00000 0.00269 0.00269 1.96311 A41 1.86184 0.00024 0.00000 0.00149 0.00145 1.86329 A42 1.94224 -0.00031 0.00000 -0.00364 -0.00364 1.93859 A43 1.90726 -0.00136 0.00000 -0.00885 -0.00886 1.89840 A44 1.96362 0.00014 0.00000 -0.00068 -0.00069 1.96292 A45 1.93032 0.00033 0.00000 0.00076 0.00074 1.93106 A46 1.85992 0.00042 0.00000 0.00500 0.00500 1.86492 A47 1.94575 -0.00054 0.00000 -0.00712 -0.00712 1.93863 A48 1.89858 -0.00054 0.00000 -0.00003 -0.00003 1.89855 A49 1.86035 0.00022 0.00000 0.00285 0.00284 1.86319 D1 -0.15411 0.00021 0.00000 0.00747 0.00748 -0.14663 D2 2.99082 0.00031 0.00000 0.01383 0.01384 3.00467 D3 0.09627 -0.00030 0.00000 -0.00883 -0.00882 0.08745 D4 2.85196 -0.00005 0.00000 -0.00725 -0.00724 2.84471 D5 -1.82953 0.00006 0.00000 -0.00632 -0.00631 -1.83584 D6 -3.04907 -0.00041 0.00000 -0.01598 -0.01597 -3.06504 D7 -0.29338 -0.00016 0.00000 -0.01440 -0.01440 -0.30777 D8 1.30832 -0.00005 0.00000 -0.01347 -0.01347 1.29485 D9 0.15061 -0.00020 0.00000 -0.00390 -0.00390 0.14671 D10 -3.00579 0.00003 0.00000 0.00153 0.00153 -3.00426 D11 -0.08618 0.00014 0.00000 -0.00150 -0.00150 -0.08768 D12 -2.85242 0.00007 0.00000 0.00582 0.00582 -2.84659 D13 1.83281 -0.00019 0.00000 0.00179 0.00180 1.83461 D14 3.07203 -0.00011 0.00000 -0.00757 -0.00758 3.06445 D15 0.30579 -0.00018 0.00000 -0.00025 -0.00025 0.30554 D16 -1.29216 -0.00045 0.00000 -0.00428 -0.00428 -1.29644 D17 -0.00611 0.00009 0.00000 0.00625 0.00626 0.00015 D18 -2.72947 -0.00010 0.00000 0.00427 0.00428 -2.72520 D19 1.75836 0.00009 0.00000 0.00409 0.00410 1.76245 D20 2.72875 0.00014 0.00000 -0.00140 -0.00140 2.72735 D21 0.00538 -0.00005 0.00000 -0.00339 -0.00338 0.00200 D22 -1.78997 0.00014 0.00000 -0.00357 -0.00356 -1.79353 D23 -1.75719 -0.00014 0.00000 -0.00263 -0.00263 -1.75982 D24 1.80263 -0.00034 0.00000 -0.00461 -0.00461 1.79802 D25 0.00728 -0.00014 0.00000 -0.00480 -0.00480 0.00248 D26 -0.95256 -0.00023 0.00000 0.00081 0.00081 -0.95174 D27 1.16456 -0.00026 0.00000 -0.00095 -0.00095 1.16361 D28 -3.06817 0.00015 0.00000 0.00194 0.00194 -3.06623 D29 0.97509 0.00003 0.00000 0.00419 0.00420 0.97929 D30 3.09220 -0.00001 0.00000 0.00243 0.00243 3.09464 D31 -1.14052 0.00040 0.00000 0.00532 0.00533 -1.13520 D32 -3.05733 -0.00009 0.00000 0.00191 0.00191 -3.05542 D33 -0.94022 -0.00013 0.00000 0.00015 0.00015 -0.94007 D34 1.11024 0.00028 0.00000 0.00304 0.00304 1.11328 D35 0.94556 -0.00010 0.00000 0.00249 0.00249 0.94804 D36 -1.17157 0.00008 0.00000 0.00431 0.00430 -1.16727 D37 3.05868 0.00013 0.00000 0.00440 0.00440 3.06308 D38 -0.98700 -0.00006 0.00000 0.00351 0.00350 -0.98350 D39 -3.10413 0.00011 0.00000 0.00532 0.00532 -3.09881 D40 1.12612 0.00017 0.00000 0.00542 0.00542 1.13154 D41 3.04795 -0.00017 0.00000 0.00348 0.00348 3.05143 D42 0.93082 0.00000 0.00000 0.00530 0.00530 0.93612 D43 -1.12211 0.00006 0.00000 0.00539 0.00539 -1.11672 D44 -1.13063 -0.00027 0.00000 -0.00051 -0.00051 -1.13114 D45 -2.94958 -0.00015 0.00000 -0.00114 -0.00114 -2.95072 D46 0.60490 -0.00050 0.00000 -0.00442 -0.00442 0.60048 D47 1.76621 -0.00029 0.00000 -0.00735 -0.00735 1.75886 D48 -0.05275 -0.00017 0.00000 -0.00798 -0.00797 -0.06072 D49 -2.78145 -0.00052 0.00000 -0.01126 -0.01125 -2.79271 D50 0.00317 -0.00014 0.00000 -0.00183 -0.00183 0.00134 D51 2.89848 -0.00003 0.00000 -0.00633 -0.00633 2.89216 D52 -2.89513 -0.00012 0.00000 0.00510 0.00511 -2.89002 D53 0.00018 -0.00001 0.00000 0.00061 0.00061 0.00079 D54 -0.98030 0.00051 0.00000 0.00441 0.00441 -0.97588 D55 -2.99585 -0.00033 0.00000 -0.00196 -0.00196 -2.99780 D56 1.20041 0.00059 0.00000 0.00330 0.00330 1.20371 D57 -2.75456 0.00042 0.00000 0.00733 0.00734 -2.74723 D58 1.51307 -0.00042 0.00000 0.00097 0.00097 1.51404 D59 -0.57386 0.00051 0.00000 0.00622 0.00623 -0.56764 D60 0.78861 0.00020 0.00000 0.00524 0.00524 0.79385 D61 -1.22694 -0.00064 0.00000 -0.00112 -0.00113 -1.22807 D62 2.96931 0.00029 0.00000 0.00413 0.00413 2.97344 D63 1.12929 0.00037 0.00000 0.00174 0.00173 1.13102 D64 -1.76468 0.00027 0.00000 0.00623 0.00623 -1.75845 D65 2.94536 0.00028 0.00000 0.00592 0.00592 2.95128 D66 0.05139 0.00018 0.00000 0.01042 0.01042 0.06181 D67 -0.60401 0.00032 0.00000 0.00341 0.00342 -0.60060 D68 2.78520 0.00022 0.00000 0.00791 0.00791 2.79312 D69 -1.20876 -0.00041 0.00000 -0.00027 -0.00027 -1.20903 D70 0.97983 -0.00076 0.00000 -0.00959 -0.00960 0.97023 D71 2.99516 -0.00010 0.00000 -0.00304 -0.00304 2.99212 D72 0.56298 -0.00008 0.00000 -0.00054 -0.00054 0.56244 D73 2.75157 -0.00043 0.00000 -0.00987 -0.00988 2.74170 D74 -1.51628 0.00023 0.00000 -0.00332 -0.00332 -1.51960 D75 -2.97565 -0.00010 0.00000 -0.00358 -0.00358 -2.97924 D76 -0.78706 -0.00045 0.00000 -0.01291 -0.01292 -0.79997 D77 1.22827 0.00021 0.00000 -0.00636 -0.00636 1.22192 D78 0.00672 -0.00011 0.00000 -0.00317 -0.00317 0.00355 D79 -2.17344 -0.00024 0.00000 0.00190 0.00189 -2.17155 D80 2.06328 0.00015 0.00000 0.00259 0.00259 2.06586 D81 2.18024 0.00029 0.00000 -0.00106 -0.00106 2.17917 D82 0.00007 0.00016 0.00000 0.00401 0.00400 0.00407 D83 -2.04639 0.00055 0.00000 0.00471 0.00470 -2.04170 D84 -2.05135 -0.00045 0.00000 -0.00691 -0.00689 -2.05824 D85 2.05167 -0.00058 0.00000 -0.00184 -0.00183 2.04984 D86 0.00520 -0.00019 0.00000 -0.00114 -0.00113 0.00407 Item Value Threshold Converged? Maximum Force 0.003059 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.025236 0.001800 NO RMS Displacement 0.005688 0.001200 NO Predicted change in Energy=-1.034181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585913 1.155475 -0.198200 2 8 0 -2.117072 0.009684 0.392224 3 6 0 -1.607742 -1.138253 -0.213426 4 6 0 -0.533297 -0.680547 -1.123606 5 6 0 -0.520202 0.689505 -1.114725 6 1 0 -0.169223 -1.319313 -1.894195 7 1 0 -0.145393 1.331100 -1.877824 8 8 0 -2.020338 -2.228989 0.032070 9 8 0 -1.977285 2.250606 0.061953 10 6 0 0.741998 -0.719458 1.341082 11 6 0 1.120759 -1.380109 0.201598 12 6 0 1.148576 1.340076 0.213927 13 6 0 0.757034 0.676613 1.347740 14 1 0 0.226797 -1.245643 2.120357 15 1 0 0.945350 -2.437022 0.126280 16 1 0 0.996226 2.401296 0.149461 17 1 0 0.253814 1.206271 2.132472 18 6 0 2.211959 -0.807041 -0.683906 19 1 0 2.127547 -1.192104 -1.691183 20 1 0 3.157012 -1.165994 -0.289933 21 6 0 2.226161 0.753009 -0.679091 22 1 0 2.144734 1.145839 -1.683626 23 1 0 3.179121 1.092413 -0.286848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394120 0.000000 3 C 2.293883 1.394269 0.000000 4 C 2.309838 2.298369 1.480660 0.000000 5 C 1.480840 2.298488 2.309931 1.370143 0.000000 6 H 3.317828 3.284518 2.219709 1.065073 2.183142 7 H 2.219702 3.284323 3.317588 2.183126 1.065104 8 O 3.419992 2.269520 1.191725 2.438145 3.476083 9 O 1.191706 2.269439 3.420053 3.475961 2.438176 10 C 3.362132 3.099397 2.848361 2.775352 3.099889 11 C 3.730295 3.528656 2.770462 2.231917 2.951061 12 C 2.771525 3.530749 3.731224 2.949679 2.230107 13 C 2.847568 3.101337 3.364988 3.100707 2.774028 14 H 3.798289 3.171122 2.970456 3.379404 3.842989 15 H 4.406656 3.928807 2.884524 2.614157 3.669210 16 H 2.887971 3.933366 4.409166 3.668500 2.613034 17 H 2.969715 3.175120 3.803343 3.844693 3.377934 18 C 4.302465 4.534931 3.862793 2.783122 3.144830 19 H 4.640034 4.878696 4.017344 2.768380 3.298990 20 H 5.281380 5.446423 4.765449 3.814322 4.200603 21 C 3.863307 4.534746 4.300294 3.141224 2.781424 22 H 4.015508 4.874730 4.632455 3.289552 2.762928 23 H 4.766276 5.448220 5.281602 4.198285 3.812178 6 7 8 9 10 6 H 0.000000 7 H 2.650571 0.000000 8 O 2.822169 4.453914 0.000000 9 O 4.454203 2.822066 4.479902 0.000000 10 C 3.414260 3.918368 3.409207 4.225157 0.000000 11 C 2.461727 3.643870 3.258194 4.774879 1.370527 12 C 3.640484 2.459646 4.776328 3.259320 2.382743 13 C 3.918139 3.412769 4.229339 3.406935 1.396168 14 H 4.034711 4.771120 3.221417 4.617225 1.072181 15 H 2.563955 4.405099 2.974467 5.524472 2.113557 16 H 4.402014 2.560956 5.527475 2.978613 3.350179 17 H 4.771958 4.032050 4.624334 3.217995 2.138470 18 C 2.719789 3.399146 4.521824 5.239778 2.503804 19 H 2.309231 3.401125 4.609738 5.636966 3.367161 20 H 3.696080 4.434271 5.295149 6.177215 2.948203 21 C 3.392471 2.719452 5.237444 4.523373 2.907232 22 H 3.387581 2.305800 5.628578 4.610704 3.820453 23 H 4.428475 3.693314 6.178009 5.296376 3.445665 11 12 13 14 15 11 C 0.000000 12 C 2.720355 0.000000 13 C 2.382445 1.370773 0.000000 14 H 2.121058 3.342169 2.138494 0.000000 15 H 1.074014 3.783577 3.349948 2.431470 0.000000 16 H 3.783814 1.074036 2.113674 4.216233 4.838641 17 H 3.342040 2.121160 1.072182 2.452093 4.216232 18 C 1.517643 2.558710 2.906135 3.463687 2.217552 19 H 2.152112 3.316590 3.821709 4.259525 2.500116 20 H 2.105653 3.250859 3.440504 3.794997 2.584607 21 C 2.558851 1.517669 2.504438 3.978565 3.530637 22 H 3.314061 2.151921 3.366758 4.885484 4.189412 23 H 3.254043 2.105998 2.951487 4.469604 4.197300 16 17 18 19 20 16 H 0.000000 17 H 2.431378 0.000000 18 C 3.530712 3.977404 0.000000 19 H 4.192897 4.887067 1.081669 0.000000 20 H 4.193760 4.463659 1.084983 1.738960 0.000000 21 C 2.217225 3.464172 1.560122 2.194886 2.168064 22 H 2.501089 4.259323 2.194925 2.338019 2.882995 23 H 2.582357 3.797828 2.168175 2.880449 2.258518 21 22 23 21 C 0.000000 22 H 1.081682 0.000000 23 H 1.084980 1.738908 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456366 -1.146447 -0.221328 2 8 0 2.002831 0.000798 0.352059 3 6 0 1.455481 1.147435 -0.222066 4 6 0 0.345167 0.684870 -1.085543 5 6 0 0.345630 -0.685273 -1.085313 6 1 0 -0.059707 1.324846 -1.834468 7 1 0 -0.057348 -1.325724 -1.834899 8 8 0 1.868342 2.240629 0.011774 9 8 0 1.869656 -2.239272 0.013382 10 6 0 -0.816957 0.695646 1.434760 11 6 0 -1.253500 1.359684 0.318145 12 6 0 -1.254638 -1.360667 0.313387 13 6 0 -0.818286 -0.700520 1.432682 14 1 0 -0.271897 1.221981 2.193346 15 1 0 -1.091845 2.418733 0.242060 16 1 0 -1.095210 -2.419902 0.234911 17 1 0 -0.274818 -1.230108 2.190147 18 6 0 -2.378321 0.781443 -0.520698 19 1 0 -2.343533 1.173660 -1.528151 20 1 0 -3.307865 1.128547 -0.081773 21 6 0 -2.377328 -0.778670 -0.525759 22 1 0 -2.337935 -1.164340 -1.535582 23 1 0 -3.308151 -1.129943 -0.092912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366705 0.8948883 0.6724509 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6725736330 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000579 -0.000278 0.003137 Ang= -0.37 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610367857 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0019 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 0.000000872 -0.000054281 0.000064138 2 8 0.000044350 -0.000010027 -0.000055590 3 6 -0.000037502 0.000074314 0.000050366 4 6 0.000027778 -0.000053582 -0.000009168 5 6 -0.000057791 0.000030648 -0.000051712 6 1 0.000011597 0.000010552 -0.000010353 7 1 0.000027364 -0.000021573 0.000007916 8 8 0.000009820 -0.000021335 0.000001316 9 8 -0.000013639 0.000035523 -0.000007748 10 6 -0.000053100 0.000035898 0.000118302 11 6 0.000024193 -0.000065839 -0.000122841 12 6 0.000032613 0.000033131 0.000045628 13 6 -0.000022407 0.000034255 0.000027470 14 1 0.000003127 0.000003489 0.000012925 15 1 0.000007505 -0.000002378 -0.000009701 16 1 -0.000030084 -0.000005963 -0.000006016 17 1 -0.000003623 0.000008967 0.000002925 18 6 0.000023850 -0.000019707 -0.000023730 19 1 -0.000011662 -0.000001575 0.000000211 20 1 0.000002958 -0.000014024 -0.000008811 21 6 0.000000942 0.000007122 -0.000031563 22 1 0.000019320 0.000003962 -0.000000588 23 1 -0.000006480 -0.000007578 0.000006622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122841 RMS 0.000035261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156884 RMS 0.000016981 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 19 20 26 27 28 29 30 31 32 33 34 38 39 41 42 43 46 47 48 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04905 0.00127 0.00517 0.01162 0.01474 Eigenvalues --- 0.01749 0.01858 0.01917 0.02244 0.02269 Eigenvalues --- 0.02708 0.03117 0.03495 0.03601 0.04211 Eigenvalues --- 0.04757 0.04884 0.05044 0.05490 0.06457 Eigenvalues --- 0.06669 0.07039 0.07430 0.07737 0.08299 Eigenvalues --- 0.08642 0.09231 0.09815 0.10759 0.11239 Eigenvalues --- 0.11421 0.12505 0.12899 0.14501 0.15428 Eigenvalues --- 0.15927 0.20609 0.21279 0.24693 0.24821 Eigenvalues --- 0.24974 0.28282 0.29358 0.29548 0.31987 Eigenvalues --- 0.34556 0.35510 0.35531 0.35781 0.35810 Eigenvalues --- 0.35823 0.35871 0.36007 0.36072 0.37011 Eigenvalues --- 0.37113 0.39727 0.42376 0.44159 0.58314 Eigenvalues --- 0.62067 1.10354 1.117731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 D20 R13 R12 1 0.56651 0.54413 0.15153 0.14402 -0.14128 D18 R7 D46 D15 D59 1 -0.14064 -0.13683 -0.13427 -0.12713 0.12520 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07023 0.00072 -0.00001 -0.04905 2 R2 -0.00048 0.00627 -0.00002 0.00127 3 R3 -0.00017 -0.00718 -0.00001 0.00517 4 R4 0.07020 0.00323 0.00000 0.01162 5 R5 -0.00029 0.00641 0.00000 0.01474 6 R6 -0.00017 -0.00717 0.00002 0.01749 7 R7 0.00063 -0.13683 0.00000 0.01858 8 R8 0.00124 -0.00412 0.00001 0.01917 9 R9 -0.42153 0.56651 0.00000 0.02244 10 R10 0.00124 -0.00342 -0.00001 0.02269 11 R11 -0.40293 0.54413 -0.00001 0.02708 12 R12 0.00966 -0.14128 0.00000 0.03117 13 R13 -0.25320 0.14402 0.00000 0.03495 14 R14 -0.00009 0.00021 -0.00001 0.03601 15 R15 0.00043 -0.00021 0.00001 0.04211 16 R16 -0.01905 0.00091 0.00002 0.04757 17 R17 0.01007 -0.11067 0.00001 0.04884 18 R18 0.00042 0.00036 0.00000 0.05044 19 R19 -0.01809 -0.00685 -0.00001 0.05490 20 R20 -0.00009 0.00210 0.00001 0.06457 21 R21 0.00018 0.00202 0.00000 0.06669 22 R22 -0.00025 -0.00180 0.00000 0.07039 23 R23 -0.07208 0.01301 -0.00001 0.07430 24 R24 0.00018 0.00146 -0.00001 0.07737 25 R25 -0.00025 -0.00187 -0.00001 0.08299 26 A1 -0.07504 0.00052 0.00000 0.08642 27 A2 0.06441 -0.00066 0.00002 0.09231 28 A3 0.00955 0.00021 0.00003 0.09815 29 A4 0.04446 -0.02468 0.00001 0.10759 30 A5 -0.07468 -0.00465 -0.00001 0.11239 31 A6 0.06425 -0.00055 -0.00001 0.11421 32 A7 0.00939 0.00530 -0.00001 0.12505 33 A8 0.03383 0.02239 -0.00001 0.12899 34 A9 -0.14008 0.00944 0.00001 0.14501 35 A10 0.04238 -0.06126 0.00001 0.15428 36 A11 0.06458 0.02621 0.00000 0.15927 37 A12 0.02504 -0.01287 0.00003 0.20609 38 A13 0.01449 -0.06565 0.00001 0.21279 39 A14 0.03453 0.01490 -0.00001 0.24693 40 A15 -0.14280 0.01224 -0.00002 0.24821 41 A16 0.03646 -0.05865 0.00001 0.24974 42 A17 0.06613 0.02693 0.00001 0.28282 43 A18 0.04165 -0.01094 0.00001 0.29358 44 A19 0.00445 -0.05989 0.00002 0.29548 45 A20 0.05773 0.01745 0.00002 0.31987 46 A21 -0.00966 0.00607 -0.00008 0.34556 47 A22 -0.05065 -0.01888 0.00000 0.35510 48 A23 0.01946 -0.04919 0.00000 0.35531 49 A24 0.03366 -0.01952 -0.00001 0.35781 50 A25 0.03117 -0.06070 0.00001 0.35810 51 A26 0.05920 0.00695 0.00000 0.35823 52 A27 -0.12862 0.03389 -0.00002 0.35871 53 A28 0.03462 0.01108 0.00000 0.36007 54 A29 0.01118 -0.04798 0.00001 0.36072 55 A30 0.04943 -0.01762 -0.00003 0.37011 56 A31 0.02466 -0.05004 0.00000 0.37113 57 A32 0.05975 0.00579 0.00016 0.39727 58 A33 -0.12993 0.02846 0.00006 0.42376 59 A34 0.03502 0.01228 0.00001 0.44159 60 A35 0.05813 0.01839 0.00000 0.58314 61 A36 -0.05058 -0.02386 -0.00003 0.62067 62 A37 -0.01017 0.00934 -0.00001 1.10354 63 A38 0.01877 0.01386 0.00003 1.11773 64 A39 0.01596 -0.01777 0.000001000.00000 65 A40 0.01935 0.02271 0.000001000.00000 66 A41 -0.00129 0.00184 0.000001000.00000 67 A42 -0.04098 -0.00295 0.000001000.00000 68 A43 -0.01114 -0.02019 0.000001000.00000 69 A44 0.02041 0.01234 0.000001000.00000 70 A45 0.01812 0.01398 0.000001000.00000 71 A46 0.01596 -0.00997 0.000001000.00000 72 A47 -0.04109 -0.00429 0.000001000.00000 73 A48 -0.01165 -0.01336 0.000001000.00000 74 A49 -0.00112 -0.00021 0.000001000.00000 75 D1 -0.21919 0.05202 0.000001000.00000 76 D2 -0.11626 0.04572 0.000001000.00000 77 D3 0.12867 -0.02894 0.000001000.00000 78 D4 0.05029 0.10516 0.000001000.00000 79 D5 0.06317 0.00193 0.000001000.00000 80 D6 0.01342 -0.02188 0.000001000.00000 81 D7 -0.06496 0.11222 0.000001000.00000 82 D8 -0.05207 0.00900 0.000001000.00000 83 D9 0.21899 -0.05235 0.000001000.00000 84 D10 0.11664 -0.04181 0.000001000.00000 85 D11 -0.12804 0.02887 0.000001000.00000 86 D12 -0.04968 -0.11534 0.000001000.00000 87 D13 -0.07838 -0.00356 0.000001000.00000 88 D14 -0.01341 0.01707 0.000001000.00000 89 D15 0.06495 -0.12713 0.000001000.00000 90 D16 0.03625 -0.01535 0.000001000.00000 91 D17 -0.00037 0.00018 0.000001000.00000 92 D18 0.14444 -0.14064 0.000001000.00000 93 D19 0.07037 -0.06416 0.000001000.00000 94 D20 -0.14364 0.15153 0.000001000.00000 95 D21 0.00116 0.01071 0.000001000.00000 96 D22 -0.07290 0.08719 0.000001000.00000 97 D23 -0.07083 0.06530 0.000001000.00000 98 D24 0.07397 -0.07551 0.000001000.00000 99 D25 -0.00009 0.00097 0.000001000.00000 100 D26 -0.13996 0.01280 0.000001000.00000 101 D27 -0.06482 0.00250 0.000001000.00000 102 D28 -0.01794 -0.00144 0.000001000.00000 103 D29 -0.08321 0.01160 0.000001000.00000 104 D30 -0.00807 0.00130 0.000001000.00000 105 D31 0.03881 -0.00264 0.000001000.00000 106 D32 -0.00191 0.01059 0.000001000.00000 107 D33 0.07322 0.00030 0.000001000.00000 108 D34 0.12011 -0.00364 0.000001000.00000 109 D35 0.14475 -0.01154 0.000001000.00000 110 D36 0.06715 -0.00079 0.000001000.00000 111 D37 0.01872 -0.00049 0.000001000.00000 112 D38 0.08592 -0.00360 0.000001000.00000 113 D39 0.00832 0.00715 0.000001000.00000 114 D40 -0.04011 0.00744 0.000001000.00000 115 D41 0.00298 -0.00614 0.000001000.00000 116 D42 -0.07462 0.00461 0.000001000.00000 117 D43 -0.12305 0.00490 0.000001000.00000 118 D44 0.06792 -0.04061 0.000001000.00000 119 D45 -0.00060 0.01053 0.000001000.00000 120 D46 0.08635 -0.13427 0.000001000.00000 121 D47 0.04915 -0.02263 0.000001000.00000 122 D48 -0.01938 0.02851 0.000001000.00000 123 D49 0.06757 -0.11629 0.000001000.00000 124 D50 0.00066 0.00513 0.000001000.00000 125 D51 -0.01239 0.02365 0.000001000.00000 126 D52 0.01343 -0.01638 0.000001000.00000 127 D53 0.00038 0.00214 0.000001000.00000 128 D54 -0.02223 0.01343 0.000001000.00000 129 D55 -0.03946 0.01410 0.000001000.00000 130 D56 -0.04726 0.03718 0.000001000.00000 131 D57 -0.03978 0.10146 0.000001000.00000 132 D58 -0.05701 0.10213 0.000001000.00000 133 D59 -0.06482 0.12520 0.000001000.00000 134 D60 0.03814 -0.03864 0.000001000.00000 135 D61 0.02091 -0.03797 0.000001000.00000 136 D62 0.01310 -0.01489 0.000001000.00000 137 D63 -0.08164 0.03909 0.000001000.00000 138 D64 -0.06266 0.02533 0.000001000.00000 139 D65 0.00061 -0.00939 0.000001000.00000 140 D66 0.01959 -0.02315 0.000001000.00000 141 D67 -0.08701 0.12077 0.000001000.00000 142 D68 -0.06804 0.10701 0.000001000.00000 143 D69 0.06187 -0.03298 0.000001000.00000 144 D70 0.03697 -0.01868 0.000001000.00000 145 D71 0.05406 -0.01730 0.000001000.00000 146 D72 0.06555 -0.11420 0.000001000.00000 147 D73 0.04065 -0.09991 0.000001000.00000 148 D74 0.05775 -0.09853 0.000001000.00000 149 D75 -0.01295 0.01111 0.000001000.00000 150 D76 -0.03785 0.02541 0.000001000.00000 151 D77 -0.02076 0.02678 0.000001000.00000 152 D78 -0.00047 -0.00825 0.000001000.00000 153 D79 -0.00817 -0.03270 0.000001000.00000 154 D80 0.02413 -0.02183 0.000001000.00000 155 D81 0.00736 0.02490 0.000001000.00000 156 D82 -0.00034 0.00045 0.000001000.00000 157 D83 0.03196 0.01132 0.000001000.00000 158 D84 -0.02477 0.01315 0.000001000.00000 159 D85 -0.03246 -0.01130 0.000001000.00000 160 D86 -0.00016 -0.00043 0.000001000.00000 RFO step: Lambda0=3.816673040D-09 Lambda=-6.86541467D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00189314 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63450 -0.00003 0.00000 -0.00002 -0.00002 2.63448 R2 2.79838 0.00001 0.00000 -0.00003 -0.00003 2.79835 R3 2.25200 0.00004 0.00000 0.00003 0.00003 2.25203 R4 2.63479 -0.00004 0.00000 -0.00021 -0.00021 2.63458 R5 2.79804 0.00001 0.00000 0.00016 0.00016 2.79820 R6 2.25203 0.00002 0.00000 0.00001 0.00001 2.25204 R7 2.58919 0.00001 0.00000 0.00000 0.00000 2.58919 R8 2.01270 0.00001 0.00000 0.00001 0.00001 2.01271 R9 4.21771 -0.00002 0.00000 -0.00083 -0.00083 4.21688 R10 2.01275 -0.00001 0.00000 -0.00002 -0.00002 2.01273 R11 4.21429 0.00002 0.00000 0.00133 0.00133 4.21562 R12 2.58992 0.00016 0.00000 0.00048 0.00048 2.59040 R13 2.63838 0.00003 0.00000 0.00015 0.00015 2.63853 R14 2.02613 0.00001 0.00000 0.00002 0.00002 2.02614 R15 2.02959 0.00000 0.00000 0.00002 0.00002 2.02961 R16 2.86793 0.00001 0.00000 0.00010 0.00010 2.86803 R17 2.59039 0.00002 0.00000 -0.00007 -0.00007 2.59031 R18 2.02963 0.00000 0.00000 -0.00001 -0.00001 2.02962 R19 2.86798 0.00005 0.00000 0.00011 0.00011 2.86809 R20 2.02613 0.00001 0.00000 0.00002 0.00002 2.02615 R21 2.04406 0.00000 0.00000 0.00001 0.00001 2.04407 R22 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R23 2.94820 0.00003 0.00000 0.00011 0.00011 2.94832 R24 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R25 2.05032 -0.00001 0.00000 0.00000 0.00000 2.05031 A1 1.85219 -0.00001 0.00000 -0.00005 -0.00005 1.85214 A2 2.13849 0.00002 0.00000 0.00002 0.00002 2.13851 A3 2.29245 0.00000 0.00000 0.00003 0.00003 2.29248 A4 1.93213 0.00003 0.00000 0.00006 0.00006 1.93219 A5 1.85209 0.00000 0.00000 0.00006 0.00006 1.85215 A6 2.13838 0.00002 0.00000 0.00007 0.00007 2.13845 A7 2.29267 -0.00002 0.00000 -0.00013 -0.00013 2.29254 A8 1.88815 -0.00002 0.00000 -0.00014 -0.00014 1.88801 A9 2.10297 0.00002 0.00000 -0.00010 -0.00010 2.10287 A10 1.64677 0.00000 0.00000 0.00092 0.00092 1.64769 A11 2.21570 0.00000 0.00000 0.00004 0.00003 2.21573 A12 1.87809 0.00001 0.00000 -0.00005 -0.00005 1.87804 A13 1.55907 -0.00001 0.00000 -0.00029 -0.00028 1.55879 A14 1.88786 0.00000 0.00000 0.00009 0.00009 1.88795 A15 2.10265 0.00002 0.00000 0.00021 0.00021 2.10286 A16 1.64886 -0.00002 0.00000 -0.00115 -0.00115 1.64771 A17 2.21562 -0.00001 0.00000 -0.00003 -0.00003 2.21559 A18 1.87834 0.00000 0.00000 0.00006 0.00006 1.87840 A19 1.55859 0.00000 0.00000 0.00034 0.00034 1.55894 A20 2.07487 -0.00001 0.00000 0.00002 0.00002 2.07489 A21 2.09499 0.00002 0.00000 -0.00002 -0.00002 2.09497 A22 2.08568 0.00000 0.00000 -0.00002 -0.00002 2.08566 A23 1.70899 0.00000 0.00000 -0.00005 -0.00005 1.70894 A24 1.71709 0.00000 0.00000 0.00028 0.00028 1.71737 A25 1.63891 0.00000 0.00000 -0.00017 -0.00017 1.63874 A26 2.08006 0.00000 0.00000 -0.00008 -0.00008 2.07998 A27 2.09647 0.00001 0.00000 0.00035 0.00035 2.09682 A28 2.03544 -0.00001 0.00000 -0.00029 -0.00029 2.03515 A29 1.70909 0.00001 0.00000 0.00010 0.00010 1.70919 A30 1.71766 0.00000 0.00000 -0.00032 -0.00032 1.71734 A31 1.63875 -0.00002 0.00000 0.00014 0.00014 1.63889 A32 2.07986 -0.00002 0.00000 0.00001 0.00001 2.07987 A33 2.09703 0.00002 0.00000 -0.00028 -0.00028 2.09675 A34 2.03488 0.00001 0.00000 0.00029 0.00030 2.03517 A35 2.07499 -0.00001 0.00000 -0.00010 -0.00010 2.07490 A36 2.08564 0.00001 0.00000 0.00002 0.00002 2.08567 A37 2.09479 0.00000 0.00000 0.00012 0.00012 2.09491 A38 1.93137 0.00000 0.00000 -0.00014 -0.00014 1.93123 A39 1.86449 0.00000 0.00000 0.00017 0.00018 1.86466 A40 1.96311 -0.00001 0.00000 -0.00009 -0.00010 1.96302 A41 1.86329 0.00000 0.00000 -0.00008 -0.00008 1.86321 A42 1.93859 0.00001 0.00000 0.00008 0.00008 1.93867 A43 1.89840 0.00001 0.00000 0.00006 0.00006 1.89846 A44 1.96292 0.00002 0.00000 0.00010 0.00009 1.96302 A45 1.93106 0.00000 0.00000 0.00015 0.00015 1.93121 A46 1.86492 -0.00001 0.00000 -0.00024 -0.00023 1.86469 A47 1.93863 -0.00001 0.00000 0.00001 0.00001 1.93864 A48 1.89855 0.00000 0.00000 -0.00009 -0.00009 1.89846 A49 1.86319 0.00000 0.00000 0.00005 0.00005 1.86325 D1 -0.14663 0.00000 0.00000 0.00002 0.00002 -0.14660 D2 3.00467 0.00000 0.00000 -0.00023 -0.00023 3.00444 D3 0.08745 0.00000 0.00000 0.00018 0.00018 0.08762 D4 2.84471 0.00000 0.00000 0.00079 0.00079 2.84551 D5 -1.83584 0.00000 0.00000 0.00053 0.00053 -1.83531 D6 -3.06504 0.00000 0.00000 0.00046 0.00046 -3.06458 D7 -0.30777 0.00001 0.00000 0.00108 0.00108 -0.30670 D8 1.29485 0.00001 0.00000 0.00081 0.00081 1.29567 D9 0.14671 0.00000 0.00000 -0.00020 -0.00020 0.14651 D10 -3.00426 0.00000 0.00000 -0.00029 -0.00029 -3.00455 D11 -0.08768 0.00000 0.00000 0.00032 0.00032 -0.08736 D12 -2.84659 0.00000 0.00000 0.00078 0.00078 -2.84581 D13 1.83461 0.00001 0.00000 0.00058 0.00058 1.83519 D14 3.06445 0.00000 0.00000 0.00042 0.00042 3.06487 D15 0.30554 0.00000 0.00000 0.00088 0.00088 0.30642 D16 -1.29644 0.00001 0.00000 0.00068 0.00068 -1.29576 D17 0.00015 0.00000 0.00000 -0.00031 -0.00031 -0.00016 D18 -2.72520 -0.00001 0.00000 -0.00104 -0.00104 -2.72624 D19 1.76245 -0.00001 0.00000 -0.00154 -0.00154 1.76091 D20 2.72735 0.00001 0.00000 -0.00085 -0.00085 2.72650 D21 0.00200 -0.00001 0.00000 -0.00159 -0.00159 0.00042 D22 -1.79353 -0.00001 0.00000 -0.00209 -0.00208 -1.79562 D23 -1.75982 0.00001 0.00000 -0.00126 -0.00126 -1.76108 D24 1.79802 -0.00001 0.00000 -0.00200 -0.00200 1.79602 D25 0.00248 -0.00001 0.00000 -0.00249 -0.00249 -0.00001 D26 -0.95174 0.00002 0.00000 0.00196 0.00196 -0.94979 D27 1.16361 0.00002 0.00000 0.00193 0.00193 1.16554 D28 -3.06623 0.00001 0.00000 0.00164 0.00164 -3.06458 D29 0.97929 0.00000 0.00000 0.00213 0.00214 0.98142 D30 3.09464 0.00000 0.00000 0.00211 0.00211 3.09675 D31 -1.13520 -0.00001 0.00000 0.00182 0.00182 -1.13337 D32 -3.05542 0.00000 0.00000 0.00205 0.00205 -3.05338 D33 -0.94007 0.00000 0.00000 0.00202 0.00202 -0.93805 D34 1.11328 -0.00001 0.00000 0.00173 0.00173 1.11501 D35 0.94804 -0.00002 0.00000 0.00176 0.00176 0.94980 D36 -1.16727 0.00000 0.00000 0.00180 0.00180 -1.16546 D37 3.06308 -0.00001 0.00000 0.00152 0.00152 3.06460 D38 -0.98350 -0.00002 0.00000 0.00208 0.00208 -0.98142 D39 -3.09881 0.00000 0.00000 0.00212 0.00212 -3.09669 D40 1.13154 0.00000 0.00000 0.00184 0.00184 1.13338 D41 3.05143 0.00000 0.00000 0.00196 0.00196 3.05339 D42 0.93612 0.00001 0.00000 0.00200 0.00200 0.93812 D43 -1.11672 0.00001 0.00000 0.00172 0.00172 -1.11500 D44 -1.13114 0.00001 0.00000 0.00007 0.00007 -1.13107 D45 -2.95072 0.00000 0.00000 -0.00021 -0.00021 -2.95093 D46 0.60048 0.00000 0.00000 -0.00008 -0.00008 0.60040 D47 1.75886 0.00000 0.00000 -0.00004 -0.00004 1.75882 D48 -0.06072 0.00000 0.00000 -0.00032 -0.00032 -0.06104 D49 -2.79271 0.00000 0.00000 -0.00019 -0.00019 -2.79290 D50 0.00134 0.00000 0.00000 -0.00116 -0.00116 0.00018 D51 2.89216 0.00000 0.00000 -0.00093 -0.00093 2.89122 D52 -2.89002 0.00000 0.00000 -0.00105 -0.00105 -2.89107 D53 0.00079 0.00000 0.00000 -0.00082 -0.00082 -0.00003 D54 -0.97588 0.00000 0.00000 0.00266 0.00266 -0.97322 D55 -2.99780 0.00001 0.00000 0.00272 0.00272 -2.99508 D56 1.20371 0.00000 0.00000 0.00259 0.00259 1.20630 D57 -2.74723 0.00001 0.00000 0.00275 0.00276 -2.74447 D58 1.51404 0.00001 0.00000 0.00282 0.00282 1.51686 D59 -0.56764 0.00001 0.00000 0.00268 0.00268 -0.56495 D60 0.79385 0.00000 0.00000 0.00284 0.00284 0.79669 D61 -1.22807 0.00001 0.00000 0.00290 0.00290 -1.22516 D62 2.97344 0.00000 0.00000 0.00277 0.00277 2.97621 D63 1.13102 -0.00001 0.00000 0.00006 0.00006 1.13108 D64 -1.75845 -0.00001 0.00000 -0.00016 -0.00016 -1.75861 D65 2.95128 -0.00001 0.00000 -0.00025 -0.00025 2.95103 D66 0.06181 -0.00001 0.00000 -0.00047 -0.00047 0.06134 D67 -0.60060 0.00001 0.00000 -0.00011 -0.00011 -0.60070 D68 2.79312 0.00001 0.00000 -0.00032 -0.00032 2.79280 D69 -1.20903 0.00000 0.00000 0.00258 0.00258 -1.20645 D70 0.97023 0.00000 0.00000 0.00278 0.00278 0.97301 D71 2.99212 0.00000 0.00000 0.00279 0.00279 2.99491 D72 0.56244 0.00001 0.00000 0.00274 0.00274 0.56517 D73 2.74170 0.00001 0.00000 0.00294 0.00294 2.74463 D74 -1.51960 0.00000 0.00000 0.00295 0.00295 -1.51665 D75 -2.97924 0.00002 0.00000 0.00282 0.00282 -2.97642 D76 -0.79997 0.00001 0.00000 0.00302 0.00302 -0.79695 D77 1.22192 0.00001 0.00000 0.00303 0.00303 1.22495 D78 0.00355 0.00000 0.00000 -0.00363 -0.00363 -0.00008 D79 -2.17155 0.00000 0.00000 -0.00391 -0.00391 -2.17546 D80 2.06586 0.00000 0.00000 -0.00393 -0.00393 2.06194 D81 2.17917 0.00000 0.00000 -0.00382 -0.00382 2.17535 D82 0.00407 -0.00001 0.00000 -0.00410 -0.00410 -0.00003 D83 -2.04170 0.00000 0.00000 -0.00412 -0.00412 -2.04581 D84 -2.05824 0.00000 0.00000 -0.00383 -0.00383 -2.06207 D85 2.04984 -0.00001 0.00000 -0.00411 -0.00411 2.04573 D86 0.00407 0.00000 0.00000 -0.00413 -0.00413 -0.00005 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.007859 0.001800 NO RMS Displacement 0.001893 0.001200 NO Predicted change in Energy=-3.414233D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585419 1.156062 -0.199887 2 8 0 -2.117004 0.011349 0.392219 3 6 0 -1.608215 -1.137625 -0.211663 4 6 0 -0.533705 -0.681784 -1.122840 5 6 0 -0.519957 0.688271 -1.115746 6 1 0 -0.170580 -1.321753 -1.892888 7 1 0 -0.144260 1.328653 -1.879410 8 8 0 -2.021021 -2.227875 0.035646 9 8 0 -1.976507 2.251731 0.058491 10 6 0 0.742582 -0.719975 1.341026 11 6 0 1.121370 -1.380163 0.200975 12 6 0 1.147961 1.340123 0.214533 13 6 0 0.756342 0.676189 1.347998 14 1 0 0.228210 -1.246793 2.120433 15 1 0 0.947019 -2.437263 0.125686 16 1 0 0.994507 2.401173 0.150005 17 1 0 0.252355 1.205240 2.132660 18 6 0 2.211462 -0.806253 -0.685437 19 1 0 2.124786 -1.189384 -1.693267 20 1 0 3.157027 -1.166695 -0.294055 21 6 0 2.226766 0.753835 -0.677620 22 1 0 2.147749 1.148641 -1.681570 23 1 0 3.179157 1.091712 -0.282690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394109 0.000000 3 C 2.293831 1.394160 0.000000 4 C 2.309896 2.298406 1.480745 0.000000 5 C 1.480822 2.298421 2.309885 1.370143 0.000000 6 H 3.317769 3.284424 2.219733 1.065080 2.183166 7 H 2.219803 3.284403 3.317691 2.183100 1.065091 8 O 3.419979 2.269467 1.191728 2.438155 3.476033 9 O 1.191722 2.269455 3.419994 3.476023 2.438191 10 C 3.363557 3.100371 2.848074 2.775068 3.100467 11 C 3.730929 3.529865 2.771233 2.231478 2.950615 12 C 2.770738 3.529477 3.730602 2.950369 2.230808 13 C 2.847819 3.100265 3.363569 3.100541 2.774729 14 H 3.800901 3.173275 2.970361 3.379137 3.844097 15 H 4.408086 3.931281 2.886534 2.614013 3.669078 16 H 2.885956 3.930830 4.407728 3.668814 2.613381 17 H 2.969950 3.173069 3.800867 3.844090 3.378737 18 C 4.301481 4.534912 3.863186 2.782581 3.143155 19 H 4.636477 4.876863 4.016606 2.765975 3.294509 20 H 5.281558 5.447399 4.766043 3.813598 4.199558 21 C 3.863000 4.534774 4.301374 3.143155 2.782219 22 H 4.016463 4.876694 4.636260 3.294363 2.765638 23 H 4.765730 5.447202 5.281470 4.199582 3.813161 6 7 8 9 10 6 H 0.000000 7 H 2.650572 0.000000 8 O 2.822133 4.454051 0.000000 9 O 4.454104 2.822174 4.479886 0.000000 10 C 3.413826 3.918491 3.408120 4.227219 0.000000 11 C 2.461059 3.642458 3.258922 4.775751 1.370782 12 C 3.642165 2.460602 4.775465 3.258478 2.382713 13 C 3.918457 3.413642 4.227246 3.407877 1.396249 14 H 4.033782 4.771834 3.219922 4.620828 1.072190 15 H 2.562817 4.403796 2.976779 5.526136 2.113746 16 H 4.403524 2.562345 5.525810 2.976177 3.350159 17 H 4.771751 4.033514 4.620821 3.219494 2.138565 18 C 2.719891 3.396001 4.522708 5.238681 2.504317 19 H 2.307829 3.394662 4.610350 5.632986 3.367160 20 H 3.695035 4.431547 5.295941 6.177629 2.950016 21 C 3.395911 2.719647 5.238611 4.522506 2.906863 22 H 3.394430 2.307563 5.632791 4.610217 3.821297 23 H 4.431512 3.694693 6.177609 5.295556 3.443191 11 12 13 14 15 11 C 0.000000 12 C 2.720449 0.000000 13 C 2.382748 1.370736 0.000000 14 H 2.121282 3.342234 2.138560 0.000000 15 H 1.074024 3.783770 3.350222 2.431649 0.000000 16 H 3.783807 1.074030 2.113642 4.216332 4.838731 17 H 3.342290 2.121206 1.072191 2.452182 4.216435 18 C 1.517695 2.558889 2.906865 3.464140 2.217415 19 H 2.152067 3.315463 3.821294 4.259648 2.500585 20 H 2.105830 3.252559 3.443232 3.796595 2.583537 21 C 2.558862 1.517726 2.504257 3.978170 3.530745 22 H 3.315460 2.152080 3.367121 4.886508 4.191257 23 H 3.252474 2.105872 2.949887 4.466732 4.195579 16 17 18 19 20 16 H 0.000000 17 H 2.431454 0.000000 18 C 3.530798 3.978175 0.000000 19 H 4.191335 4.886506 1.081676 0.000000 20 H 4.195637 4.466782 1.084984 1.738916 0.000000 21 C 2.217466 3.464065 1.560183 2.195003 2.168165 22 H 2.500695 4.259586 2.194984 2.338167 2.881774 23 H 2.583527 3.796443 2.168159 2.881810 2.258544 21 22 23 21 C 0.000000 22 H 1.081680 0.000000 23 H 1.084979 1.738940 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455953 -1.146846 -0.221613 2 8 0 2.002784 0.000088 0.352022 3 6 0 1.455886 1.146985 -0.221749 4 6 0 0.345498 0.685087 -1.085632 5 6 0 0.345409 -0.685055 -1.085485 6 1 0 -0.058508 1.325305 -1.834829 7 1 0 -0.058416 -1.325267 -1.834802 8 8 0 1.868902 2.240025 0.012551 9 8 0 1.869032 -2.239861 0.012663 10 6 0 -0.817625 0.698059 1.433888 11 6 0 -1.254316 1.360214 0.315901 12 6 0 -1.253811 -1.360235 0.315634 13 6 0 -0.817478 -0.698191 1.433769 14 1 0 -0.273455 1.226015 2.191998 15 1 0 -1.093859 2.419367 0.238600 16 1 0 -1.093142 -2.419363 0.238338 17 1 0 -0.273175 -1.226167 2.191772 18 6 0 -2.377994 0.779975 -0.523187 19 1 0 -2.341013 1.169059 -1.531785 20 1 0 -3.308224 1.128987 -0.087234 21 6 0 -2.377757 -0.780207 -0.523297 22 1 0 -2.340685 -1.169108 -1.531966 23 1 0 -3.307853 -1.129558 -0.087344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366097 0.8948669 0.6724490 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6584702139 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000347 -0.000003 0.000019 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610368190 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0019 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 0.000003831 -0.000027914 -0.000002121 2 8 0.000018415 -0.000004831 -0.000014947 3 6 -0.000003541 0.000014834 0.000031937 4 6 0.000001682 -0.000023323 0.000002887 5 6 -0.000045443 0.000025708 -0.000021850 6 1 0.000021619 0.000013802 -0.000002994 7 1 0.000019581 -0.000009486 0.000006169 8 8 -0.000000692 -0.000007791 -0.000002423 9 8 0.000000672 0.000017404 0.000005760 10 6 0.000020890 0.000003522 -0.000051594 11 6 -0.000015919 0.000028208 0.000060715 12 6 0.000040207 0.000007727 0.000019912 13 6 -0.000019412 -0.000040873 -0.000004105 14 1 0.000000592 -0.000005379 -0.000006932 15 1 -0.000013138 0.000002603 -0.000001976 16 1 -0.000007522 -0.000004235 -0.000013732 17 1 0.000002331 0.000000025 -0.000000452 18 6 -0.000007110 0.000006185 0.000000577 19 1 -0.000004180 0.000002870 0.000000203 20 1 -0.000001268 0.000000488 -0.000000653 21 6 -0.000010851 0.000000620 -0.000005951 22 1 0.000000873 -0.000002167 0.000002509 23 1 -0.000001618 0.000002002 -0.000000936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060715 RMS 0.000017354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062811 RMS 0.000007635 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 19 20 26 27 28 29 30 31 32 33 34 38 39 41 42 43 46 47 48 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04896 0.00118 0.00509 0.01136 0.01377 Eigenvalues --- 0.01619 0.01856 0.01895 0.02226 0.02261 Eigenvalues --- 0.02691 0.03121 0.03499 0.03639 0.04133 Eigenvalues --- 0.04484 0.04870 0.05034 0.05486 0.06121 Eigenvalues --- 0.06574 0.07038 0.07412 0.07655 0.08255 Eigenvalues --- 0.08528 0.09225 0.09753 0.10619 0.11247 Eigenvalues --- 0.11432 0.12410 0.12911 0.14501 0.15425 Eigenvalues --- 0.15935 0.20610 0.21294 0.24687 0.24843 Eigenvalues --- 0.24951 0.28384 0.29358 0.29547 0.32013 Eigenvalues --- 0.34608 0.35510 0.35534 0.35781 0.35809 Eigenvalues --- 0.35825 0.35872 0.36007 0.36073 0.37016 Eigenvalues --- 0.37114 0.39869 0.42476 0.44189 0.58097 Eigenvalues --- 0.62011 1.10353 1.117691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R9 R11 D20 R13 R12 1 0.56073 0.54649 0.15176 0.14222 -0.14190 D18 R7 D46 D59 D15 1 -0.14110 -0.13823 -0.13413 0.12784 -0.12745 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07022 0.00135 0.00001 -0.04896 2 R2 -0.00052 0.00579 0.00000 0.00118 3 R3 -0.00017 -0.00712 0.00000 0.00509 4 R4 0.07024 0.00260 0.00000 0.01136 5 R5 -0.00027 0.00693 0.00001 0.01377 6 R6 -0.00017 -0.00718 0.00000 0.01619 7 R7 0.00061 -0.13823 0.00000 0.01856 8 R8 0.00124 -0.00407 0.00000 0.01895 9 R9 -0.42143 0.56073 0.00000 0.02226 10 R10 0.00124 -0.00346 0.00000 0.02261 11 R11 -0.40298 0.54649 -0.00001 0.02691 12 R12 0.00963 -0.14190 0.00000 0.03121 13 R13 -0.25322 0.14222 -0.00001 0.03499 14 R14 -0.00009 0.00009 -0.00001 0.03639 15 R15 0.00042 -0.00039 -0.00001 0.04133 16 R16 -0.01899 -0.00165 0.00000 0.04484 17 R17 0.01006 -0.11241 0.00000 0.04870 18 R18 0.00042 0.00020 0.00000 0.05034 19 R19 -0.01817 -0.00768 0.00000 0.05486 20 R20 -0.00009 0.00202 0.00001 0.06121 21 R21 0.00018 0.00208 -0.00001 0.06574 22 R22 -0.00025 -0.00202 -0.00001 0.07038 23 R23 -0.07208 0.01471 0.00000 0.07412 24 R24 0.00018 0.00131 -0.00001 0.07655 25 R25 -0.00025 -0.00211 0.00001 0.08255 26 A1 -0.07507 0.00082 -0.00001 0.08528 27 A2 0.06444 -0.00104 -0.00001 0.09225 28 A3 0.00959 0.00026 0.00003 0.09753 29 A4 0.04448 -0.02553 0.00002 0.10619 30 A5 -0.07466 -0.00419 0.00000 0.11247 31 A6 0.06423 -0.00029 -0.00002 0.11432 32 A7 0.00938 0.00459 -0.00001 0.12410 33 A8 0.03377 0.02208 0.00000 0.12911 34 A9 -0.14010 0.01041 0.00000 0.14501 35 A10 0.04241 -0.06053 0.00000 0.15425 36 A11 0.06463 0.02470 -0.00001 0.15935 37 A12 0.02502 -0.01115 -0.00001 0.20610 38 A13 0.01447 -0.06563 0.00000 0.21294 39 A14 0.03461 0.01526 0.00000 0.24687 40 A15 -0.14280 0.01327 0.00000 0.24843 41 A16 0.03642 -0.06067 0.00000 0.24951 42 A17 0.06612 0.02643 0.00000 0.28384 43 A18 0.04166 -0.01209 -0.00001 0.29358 44 A19 0.00441 -0.05916 0.00001 0.29547 45 A20 0.05773 0.01834 -0.00001 0.32013 46 A21 -0.00966 0.00532 0.00001 0.34608 47 A22 -0.05065 -0.01935 0.00000 0.35510 48 A23 0.01944 -0.04919 0.00000 0.35534 49 A24 0.03364 -0.01927 0.00000 0.35781 50 A25 0.03120 -0.06157 0.00000 0.35809 51 A26 0.05922 0.00722 0.00000 0.35825 52 A27 -0.12864 0.03421 0.00000 0.35872 53 A28 0.03461 0.01074 -0.00001 0.36007 54 A29 0.01118 -0.04911 0.00000 0.36073 55 A30 0.04944 -0.01661 0.00001 0.37016 56 A31 0.02461 -0.05161 0.00000 0.37114 57 A32 0.05975 0.00663 -0.00007 0.39869 58 A33 -0.12992 0.02879 0.00001 0.42476 59 A34 0.03505 0.01177 0.00001 0.44189 60 A35 0.05814 0.01872 -0.00001 0.58097 61 A36 -0.05060 -0.02405 -0.00001 0.62011 62 A37 -0.01018 0.00927 -0.00001 1.10353 63 A38 0.01878 0.01418 0.00002 1.11769 64 A39 0.01590 -0.01876 0.000001000.00000 65 A40 0.01943 0.02226 0.000001000.00000 66 A41 -0.00127 0.00181 0.000001000.00000 67 A42 -0.04103 -0.00165 0.000001000.00000 68 A43 -0.01114 -0.02041 0.000001000.00000 69 A44 0.02033 0.01257 0.000001000.00000 70 A45 0.01810 0.01479 0.000001000.00000 71 A46 0.01603 -0.01092 0.000001000.00000 72 A47 -0.04105 -0.00379 0.000001000.00000 73 A48 -0.01165 -0.01414 0.000001000.00000 74 A49 -0.00114 -0.00013 0.000001000.00000 75 D1 -0.21921 0.05247 0.000001000.00000 76 D2 -0.11629 0.04909 0.000001000.00000 77 D3 0.12865 -0.03070 0.000001000.00000 78 D4 0.05020 0.10560 0.000001000.00000 79 D5 0.06321 0.00210 0.000001000.00000 80 D6 0.01341 -0.02691 0.000001000.00000 81 D7 -0.06504 0.10938 0.000001000.00000 82 D8 -0.05203 0.00589 0.000001000.00000 83 D9 0.21905 -0.05141 0.000001000.00000 84 D10 0.11666 -0.04015 0.000001000.00000 85 D11 -0.12809 0.02672 0.000001000.00000 86 D12 -0.04985 -0.11485 0.000001000.00000 87 D13 -0.07840 -0.00363 0.000001000.00000 88 D14 -0.01343 0.01412 0.000001000.00000 89 D15 0.06481 -0.12745 0.000001000.00000 90 D16 0.03626 -0.01624 0.000001000.00000 91 D17 -0.00035 0.00253 0.000001000.00000 92 D18 0.14441 -0.14110 0.000001000.00000 93 D19 0.07035 -0.06438 0.000001000.00000 94 D20 -0.14361 0.15176 0.000001000.00000 95 D21 0.00115 0.00814 0.000001000.00000 96 D22 -0.07291 0.08485 0.000001000.00000 97 D23 -0.07084 0.06626 0.000001000.00000 98 D24 0.07392 -0.07736 0.000001000.00000 99 D25 -0.00014 -0.00065 0.000001000.00000 100 D26 -0.14008 0.01320 0.000001000.00000 101 D27 -0.06492 0.00324 0.000001000.00000 102 D28 -0.01804 -0.00120 0.000001000.00000 103 D29 -0.08334 0.01226 0.000001000.00000 104 D30 -0.00818 0.00230 0.000001000.00000 105 D31 0.03870 -0.00214 0.000001000.00000 106 D32 -0.00202 0.01007 0.000001000.00000 107 D33 0.07314 0.00010 0.000001000.00000 108 D34 0.12001 -0.00434 0.000001000.00000 109 D35 0.14465 -0.01040 0.000001000.00000 110 D36 0.06705 -0.00051 0.000001000.00000 111 D37 0.01861 0.00046 0.000001000.00000 112 D38 0.08582 -0.00190 0.000001000.00000 113 D39 0.00822 0.00799 0.000001000.00000 114 D40 -0.04022 0.00896 0.000001000.00000 115 D41 0.00287 -0.00389 0.000001000.00000 116 D42 -0.07473 0.00601 0.000001000.00000 117 D43 -0.12317 0.00698 0.000001000.00000 118 D44 0.06788 -0.03948 0.000001000.00000 119 D45 -0.00061 0.01128 0.000001000.00000 120 D46 0.08635 -0.13413 0.000001000.00000 121 D47 0.04911 -0.02304 0.000001000.00000 122 D48 -0.01939 0.02771 0.000001000.00000 123 D49 0.06758 -0.11769 0.000001000.00000 124 D50 0.00072 0.00240 0.000001000.00000 125 D51 -0.01237 0.02129 0.000001000.00000 126 D52 0.01348 -0.01753 0.000001000.00000 127 D53 0.00040 0.00137 0.000001000.00000 128 D54 -0.02233 0.01395 0.000001000.00000 129 D55 -0.03955 0.01506 0.000001000.00000 130 D56 -0.04736 0.03930 0.000001000.00000 131 D57 -0.03992 0.10249 0.000001000.00000 132 D58 -0.05714 0.10359 0.000001000.00000 133 D59 -0.06495 0.12784 0.000001000.00000 134 D60 0.03800 -0.03832 0.000001000.00000 135 D61 0.02078 -0.03722 0.000001000.00000 136 D62 0.01297 -0.01297 0.000001000.00000 137 D63 -0.08168 0.03978 0.000001000.00000 138 D64 -0.06267 0.02567 0.000001000.00000 139 D65 0.00059 -0.00794 0.000001000.00000 140 D66 0.01960 -0.02206 0.000001000.00000 141 D67 -0.08697 0.12390 0.000001000.00000 142 D68 -0.06796 0.10978 0.000001000.00000 143 D69 0.06176 -0.03142 0.000001000.00000 144 D70 0.03686 -0.01566 0.000001000.00000 145 D71 0.05396 -0.01431 0.000001000.00000 146 D72 0.06539 -0.11483 0.000001000.00000 147 D73 0.04048 -0.09908 0.000001000.00000 148 D74 0.05759 -0.09773 0.000001000.00000 149 D75 -0.01307 0.01244 0.000001000.00000 150 D76 -0.03798 0.02820 0.000001000.00000 151 D77 -0.02087 0.02955 0.000001000.00000 152 D78 -0.00041 -0.01020 0.000001000.00000 153 D79 -0.00805 -0.03628 0.000001000.00000 154 D80 0.02424 -0.02532 0.000001000.00000 155 D81 0.00748 0.02403 0.000001000.00000 156 D82 -0.00017 -0.00205 0.000001000.00000 157 D83 0.03212 0.00891 0.000001000.00000 158 D84 -0.02466 0.01286 0.000001000.00000 159 D85 -0.03231 -0.01322 0.000001000.00000 160 D86 -0.00002 -0.00226 0.000001000.00000 RFO step: Lambda0=2.034818803D-09 Lambda=-5.61952163D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013919 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63448 -0.00001 0.00000 -0.00001 -0.00001 2.63447 R2 2.79835 -0.00001 0.00000 -0.00005 -0.00005 2.79830 R3 2.25203 0.00002 0.00000 0.00001 0.00001 2.25204 R4 2.63458 -0.00002 0.00000 -0.00006 -0.00006 2.63452 R5 2.79820 0.00001 0.00000 0.00005 0.00005 2.79825 R6 2.25204 0.00001 0.00000 0.00000 0.00000 2.25204 R7 2.58919 0.00000 0.00000 0.00006 0.00006 2.58925 R8 2.01271 0.00000 0.00000 0.00001 0.00001 2.01271 R9 4.21688 -0.00002 0.00000 -0.00064 -0.00064 4.21624 R10 2.01273 0.00000 0.00000 -0.00001 -0.00001 2.01272 R11 4.21562 0.00000 0.00000 0.00008 0.00008 4.21570 R12 2.59040 -0.00006 0.00000 -0.00013 -0.00013 2.59027 R13 2.63853 -0.00002 0.00000 -0.00009 -0.00009 2.63844 R14 2.02614 0.00000 0.00000 -0.00001 -0.00001 2.02614 R15 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R16 2.86803 0.00000 0.00000 0.00000 0.00000 2.86803 R17 2.59031 0.00001 0.00000 0.00004 0.00004 2.59035 R18 2.02962 0.00000 0.00000 -0.00001 -0.00001 2.02961 R19 2.86809 -0.00002 0.00000 -0.00004 -0.00004 2.86804 R20 2.02615 0.00000 0.00000 0.00000 0.00000 2.02614 R21 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R22 2.05032 0.00000 0.00000 -0.00001 -0.00001 2.05032 R23 2.94832 -0.00001 0.00000 -0.00002 -0.00002 2.94830 R24 2.04408 0.00000 0.00000 -0.00001 -0.00001 2.04407 R25 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 A1 1.85214 0.00000 0.00000 0.00001 0.00001 1.85215 A2 2.13851 0.00000 0.00000 -0.00002 -0.00002 2.13849 A3 2.29248 0.00000 0.00000 0.00001 0.00001 2.29249 A4 1.93219 0.00001 0.00000 0.00003 0.00003 1.93222 A5 1.85215 -0.00001 0.00000 0.00000 0.00000 1.85215 A6 2.13845 0.00001 0.00000 0.00001 0.00001 2.13847 A7 2.29254 0.00000 0.00000 -0.00002 -0.00002 2.29252 A8 1.88801 0.00000 0.00000 -0.00003 -0.00003 1.88798 A9 2.10287 0.00001 0.00000 0.00011 0.00011 2.10298 A10 1.64769 -0.00001 0.00000 0.00005 0.00005 1.64774 A11 2.21573 -0.00001 0.00000 -0.00011 -0.00011 2.21562 A12 1.87804 0.00001 0.00000 0.00009 0.00009 1.87813 A13 1.55879 0.00000 0.00000 -0.00002 -0.00002 1.55876 A14 1.88795 0.00000 0.00000 0.00000 0.00000 1.88795 A15 2.10286 0.00001 0.00000 0.00013 0.00013 2.10299 A16 1.64771 0.00000 0.00000 -0.00010 -0.00010 1.64761 A17 2.21559 0.00000 0.00000 -0.00002 -0.00002 2.21557 A18 1.87840 -0.00001 0.00000 -0.00009 -0.00009 1.87831 A19 1.55894 0.00000 0.00000 -0.00007 -0.00007 1.55886 A20 2.07489 0.00001 0.00000 0.00001 0.00001 2.07490 A21 2.09497 -0.00001 0.00000 -0.00006 -0.00006 2.09491 A22 2.08566 0.00000 0.00000 0.00004 0.00004 2.08570 A23 1.70894 0.00000 0.00000 0.00008 0.00008 1.70902 A24 1.71737 -0.00001 0.00000 -0.00006 -0.00006 1.71731 A25 1.63874 0.00000 0.00000 0.00002 0.00002 1.63876 A26 2.07998 0.00000 0.00000 -0.00005 -0.00005 2.07994 A27 2.09682 0.00000 0.00000 0.00002 0.00002 2.09684 A28 2.03515 0.00000 0.00000 0.00001 0.00001 2.03516 A29 1.70919 -0.00001 0.00000 -0.00005 -0.00005 1.70915 A30 1.71734 -0.00001 0.00000 -0.00010 -0.00010 1.71724 A31 1.63889 0.00000 0.00000 -0.00004 -0.00004 1.63885 A32 2.07987 0.00001 0.00000 0.00005 0.00005 2.07992 A33 2.09675 0.00000 0.00000 0.00001 0.00001 2.09676 A34 2.03517 0.00000 0.00000 0.00002 0.00002 2.03519 A35 2.07490 0.00000 0.00000 0.00000 0.00000 2.07489 A36 2.08567 0.00000 0.00000 0.00002 0.00002 2.08569 A37 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A38 1.93123 0.00000 0.00000 -0.00001 -0.00001 1.93122 A39 1.86466 0.00000 0.00000 0.00001 0.00001 1.86467 A40 1.96302 0.00001 0.00000 0.00000 0.00000 1.96302 A41 1.86321 0.00000 0.00000 0.00002 0.00002 1.86323 A42 1.93867 0.00000 0.00000 -0.00004 -0.00004 1.93863 A43 1.89846 0.00000 0.00000 0.00002 0.00002 1.89848 A44 1.96302 -0.00001 0.00000 -0.00003 -0.00003 1.96298 A45 1.93121 0.00000 0.00000 0.00001 0.00001 1.93122 A46 1.86469 0.00000 0.00000 0.00002 0.00002 1.86470 A47 1.93864 0.00000 0.00000 -0.00001 -0.00001 1.93863 A48 1.89846 0.00000 0.00000 0.00003 0.00003 1.89849 A49 1.86325 0.00000 0.00000 -0.00001 -0.00001 1.86324 D1 -0.14660 0.00000 0.00000 0.00008 0.00008 -0.14652 D2 3.00444 0.00001 0.00000 0.00015 0.00015 3.00459 D3 0.08762 0.00000 0.00000 -0.00011 -0.00011 0.08751 D4 2.84551 0.00001 0.00000 0.00016 0.00016 2.84566 D5 -1.83531 0.00001 0.00000 0.00003 0.00003 -1.83529 D6 -3.06458 -0.00001 0.00000 -0.00019 -0.00019 -3.06477 D7 -0.30670 0.00000 0.00000 0.00008 0.00008 -0.30662 D8 1.29567 0.00000 0.00000 -0.00005 -0.00005 1.29562 D9 0.14651 0.00000 0.00000 -0.00003 -0.00003 0.14649 D10 -3.00455 0.00000 0.00000 -0.00001 -0.00001 -3.00456 D11 -0.08736 0.00000 0.00000 -0.00004 -0.00004 -0.08740 D12 -2.84581 0.00000 0.00000 0.00008 0.00008 -2.84573 D13 1.83519 0.00000 0.00000 0.00007 0.00007 1.83526 D14 3.06487 0.00000 0.00000 -0.00006 -0.00006 3.06481 D15 0.30642 0.00000 0.00000 0.00006 0.00006 0.30648 D16 -1.29576 0.00000 0.00000 0.00005 0.00005 -1.29571 D17 -0.00016 0.00000 0.00000 0.00009 0.00009 -0.00007 D18 -2.72624 -0.00001 0.00000 -0.00024 -0.00024 -2.72648 D19 1.76091 -0.00001 0.00000 -0.00005 -0.00005 1.76086 D20 2.72650 0.00001 0.00000 0.00002 0.00002 2.72652 D21 0.00042 0.00000 0.00000 -0.00031 -0.00031 0.00011 D22 -1.79562 0.00000 0.00000 -0.00012 -0.00012 -1.79574 D23 -1.76108 0.00001 0.00000 0.00001 0.00001 -1.76107 D24 1.79602 0.00000 0.00000 -0.00032 -0.00032 1.79570 D25 -0.00001 0.00001 0.00000 -0.00013 -0.00013 -0.00015 D26 -0.94979 0.00000 0.00000 0.00013 0.00013 -0.94966 D27 1.16554 0.00000 0.00000 0.00009 0.00009 1.16563 D28 -3.06458 0.00000 0.00000 0.00010 0.00010 -3.06449 D29 0.98142 0.00000 0.00000 0.00013 0.00013 0.98155 D30 3.09675 0.00000 0.00000 0.00009 0.00009 3.09684 D31 -1.13337 0.00000 0.00000 0.00010 0.00010 -1.13327 D32 -3.05338 -0.00001 0.00000 0.00002 0.00002 -3.05335 D33 -0.93805 -0.00001 0.00000 -0.00002 -0.00002 -0.93807 D34 1.11501 -0.00001 0.00000 -0.00001 -0.00001 1.11501 D35 0.94980 0.00000 0.00000 0.00010 0.00010 0.94990 D36 -1.16546 0.00000 0.00000 0.00009 0.00009 -1.16538 D37 3.06460 0.00000 0.00000 0.00009 0.00009 3.06469 D38 -0.98142 0.00001 0.00000 0.00015 0.00015 -0.98127 D39 -3.09669 0.00000 0.00000 0.00014 0.00014 -3.09655 D40 1.13338 0.00000 0.00000 0.00014 0.00014 1.13352 D41 3.05339 0.00001 0.00000 0.00023 0.00023 3.05361 D42 0.93812 0.00000 0.00000 0.00021 0.00021 0.93833 D43 -1.11500 0.00001 0.00000 0.00022 0.00022 -1.11478 D44 -1.13107 0.00000 0.00000 0.00002 0.00002 -1.13105 D45 -2.95093 0.00000 0.00000 0.00005 0.00005 -2.95088 D46 0.60040 0.00000 0.00000 0.00009 0.00009 0.60049 D47 1.75882 0.00000 0.00000 -0.00007 -0.00007 1.75875 D48 -0.06104 0.00000 0.00000 -0.00004 -0.00004 -0.06108 D49 -2.79290 0.00000 0.00000 0.00001 0.00001 -2.79289 D50 0.00018 0.00000 0.00000 -0.00016 -0.00016 0.00002 D51 2.89122 0.00000 0.00000 -0.00009 -0.00009 2.89113 D52 -2.89107 0.00000 0.00000 -0.00006 -0.00006 -2.89113 D53 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D54 -0.97322 0.00000 0.00000 0.00022 0.00022 -0.97300 D55 -2.99508 0.00000 0.00000 0.00019 0.00019 -2.99488 D56 1.20630 0.00001 0.00000 0.00016 0.00016 1.20646 D57 -2.74447 0.00000 0.00000 0.00011 0.00011 -2.74436 D58 1.51686 0.00000 0.00000 0.00009 0.00009 1.51694 D59 -0.56495 0.00000 0.00000 0.00005 0.00005 -0.56490 D60 0.79669 0.00000 0.00000 0.00017 0.00017 0.79686 D61 -1.22516 0.00000 0.00000 0.00014 0.00014 -1.22502 D62 2.97621 0.00000 0.00000 0.00011 0.00011 2.97632 D63 1.13108 0.00000 0.00000 0.00000 0.00000 1.13108 D64 -1.75861 0.00000 0.00000 -0.00007 -0.00007 -1.75868 D65 2.95103 0.00000 0.00000 -0.00014 -0.00014 2.95089 D66 0.06134 -0.00001 0.00000 -0.00021 -0.00021 0.06113 D67 -0.60070 0.00000 0.00000 0.00007 0.00007 -0.60064 D68 2.79280 0.00000 0.00000 0.00000 0.00000 2.79280 D69 -1.20645 0.00000 0.00000 0.00014 0.00014 -1.20631 D70 0.97301 0.00000 0.00000 0.00011 0.00011 0.97312 D71 2.99491 0.00000 0.00000 0.00012 0.00012 2.99503 D72 0.56517 -0.00001 0.00000 0.00006 0.00006 0.56523 D73 2.74463 -0.00001 0.00000 0.00003 0.00003 2.74466 D74 -1.51665 -0.00001 0.00000 0.00004 0.00004 -1.51661 D75 -2.97642 0.00000 0.00000 0.00027 0.00027 -2.97614 D76 -0.79695 0.00000 0.00000 0.00024 0.00024 -0.79672 D77 1.22495 0.00000 0.00000 0.00025 0.00025 1.22519 D78 -0.00008 0.00000 0.00000 -0.00013 -0.00013 -0.00021 D79 -2.17546 0.00000 0.00000 -0.00011 -0.00011 -2.17557 D80 2.06194 0.00000 0.00000 -0.00011 -0.00011 2.06183 D81 2.17535 0.00000 0.00000 -0.00017 -0.00017 2.17518 D82 -0.00003 0.00000 0.00000 -0.00016 -0.00016 -0.00018 D83 -2.04581 0.00000 0.00000 -0.00016 -0.00016 -2.04597 D84 -2.06207 0.00000 0.00000 -0.00016 -0.00016 -2.06223 D85 2.04573 0.00000 0.00000 -0.00014 -0.00014 2.04559 D86 -0.00005 0.00000 0.00000 -0.00014 -0.00014 -0.00019 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000591 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-2.708012D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 1.2658 1.3817 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4808 1.5175 1.5175 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1917 1.1894 1.1894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3942 1.2659 1.3817 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4807 1.5175 1.5175 -DE/DX = 0.0 ! ! R6 R(3,8) 1.1917 1.1894 1.1894 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3701 1.5348 1.5348 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0651 1.0818 1.0818 -DE/DX = 0.0 ! ! R9 R(4,11) 2.2315 2.2305 1.5504 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0651 1.0818 1.0818 -DE/DX = 0.0 ! ! R11 R(5,12) 2.2308 2.2 1.5504 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3708 1.5143 1.5143 -DE/DX = -0.0001 ! ! R13 R(10,13) 1.3962 1.772 1.3195 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0722 1.071 1.071 -DE/DX = 0.0 ! ! R15 R(11,15) 1.074 1.0798 1.0798 -DE/DX = 0.0 ! ! R16 R(11,18) 1.5177 1.5934 1.5522 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3707 1.5144 1.5144 -DE/DX = 0.0 ! ! R18 R(12,16) 1.074 1.0797 1.0797 -DE/DX = 0.0 ! ! R19 R(12,21) 1.5177 1.5934 1.5522 -DE/DX = 0.0 ! ! R20 R(13,17) 1.0722 1.071 1.071 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0817 1.0841 1.0841 -DE/DX = 0.0 ! ! R22 R(18,20) 1.085 1.0816 1.0816 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5602 1.7 1.5611 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0817 1.0841 1.0841 -DE/DX = 0.0 ! ! R25 R(21,23) 1.085 1.0816 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1199 115.7423 108.95 -DE/DX = 0.0 ! ! A2 A(2,1,9) 122.5278 111.688 122.2632 -DE/DX = 0.0 ! ! A3 A(5,1,9) 131.3496 128.7816 128.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.7064 95.0605 112.7779 -DE/DX = 0.0 ! ! A5 A(2,3,4) 106.1203 115.7387 108.9506 -DE/DX = 0.0 ! ! A6 A(2,3,8) 122.5242 111.6887 122.2623 -DE/DX = 0.0 ! ! A7 A(4,3,8) 131.3527 128.7819 128.7819 -DE/DX = 0.0 ! ! A8 A(3,4,5) 108.1751 96.2925 104.6298 -DE/DX = 0.0 ! ! A9 A(3,4,6) 120.4858 140.0 108.9296 -DE/DX = 0.0 ! ! A10 A(3,4,11) 94.4055 102.6319 110.3001 -DE/DX = 0.0 ! ! A11 A(5,4,6) 126.9523 105.5911 112.9799 -DE/DX = 0.0 ! ! A12 A(5,4,11) 107.6038 105.3499 109.8433 -DE/DX = 0.0 ! ! A13 A(6,4,11) 89.312 103.2198 110.0268 -DE/DX = 0.0 ! ! A14 A(1,5,4) 108.1715 96.2922 104.6294 -DE/DX = 0.0 ! ! A15 A(1,5,7) 120.4848 140.0 108.9311 -DE/DX = 0.0 ! ! A16 A(1,5,12) 94.4068 103.186 110.2967 -DE/DX = 0.0 ! ! A17 A(4,5,7) 126.944 105.5922 112.9808 -DE/DX = 0.0 ! ! A18 A(4,5,12) 107.6244 102.1258 109.8441 -DE/DX = 0.0 ! ! A19 A(7,5,12) 89.3204 104.3307 110.0271 -DE/DX = 0.0 ! ! A20 A(11,10,13) 118.8824 105.6177 114.7474 -DE/DX = 0.0 ! ! A21 A(11,10,14) 120.033 121.0786 121.0786 -DE/DX = 0.0 ! ! A22 A(13,10,14) 119.4995 133.0586 124.1739 -DE/DX = 0.0 ! ! A23 A(4,11,10) 97.9153 102.2104 107.8302 -DE/DX = 0.0 ! ! A24 A(4,11,15) 98.3978 105.2786 109.7638 -DE/DX = 0.0 ! ! A25 A(4,11,18) 93.893 98.2988 106.7547 -DE/DX = 0.0 ! ! A26 A(10,11,15) 119.1743 103.1104 112.5156 -DE/DX = 0.0 ! ! A27 A(10,11,18) 120.1389 135.6472 108.0494 -DE/DX = 0.0 ! ! A28 A(15,11,18) 116.6053 108.7527 111.688 -DE/DX = 0.0 ! ! A29 A(5,12,13) 97.9296 103.3024 107.8313 -DE/DX = 0.0 ! ! A30 A(5,12,16) 98.3963 102.0561 109.7627 -DE/DX = 0.0 ! ! A31 A(5,12,21) 93.9015 99.3598 106.7597 -DE/DX = 0.0 ! ! A32 A(13,12,16) 119.1679 103.1101 112.5166 -DE/DX = 0.0 ! ! A33 A(13,12,21) 120.1352 135.6483 108.043 -DE/DX = 0.0 ! ! A34 A(16,12,21) 116.6069 108.7522 111.6887 -DE/DX = 0.0 ! ! A35 A(10,13,12) 118.8829 105.6154 114.746 -DE/DX = 0.0 ! ! A36 A(10,13,17) 119.4999 133.0593 124.1749 -DE/DX = 0.0 ! ! A37 A(12,13,17) 120.0296 121.079 121.079 -DE/DX = 0.0 ! ! A38 A(11,18,19) 110.6516 105.7304 109.5514 -DE/DX = 0.0 ! ! A39 A(11,18,20) 106.8372 105.8342 108.9527 -DE/DX = 0.0 ! ! A40 A(11,18,21) 112.4726 106.1689 109.3047 -DE/DX = 0.0 ! ! A41 A(19,18,20) 106.7541 107.8411 107.8411 -DE/DX = 0.0 ! ! A42 A(19,18,21) 111.0777 118.2932 110.7119 -DE/DX = 0.0 ! ! A43 A(20,18,21) 108.7738 112.0825 110.4456 -DE/DX = 0.0 ! ! A44 A(12,21,18) 112.4727 106.1661 109.3029 -DE/DX = 0.0 ! ! A45 A(12,21,22) 110.6502 105.735 109.5573 -DE/DX = 0.0 ! ! A46 A(12,21,23) 106.8386 105.8317 108.9489 -DE/DX = 0.0 ! ! A47 A(18,21,22) 111.0759 118.3039 110.7125 -DE/DX = 0.0 ! ! A48 A(18,21,23) 108.7736 112.0726 110.4452 -DE/DX = 0.0 ! ! A49 A(22,21,23) 106.7563 107.8406 107.8406 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -8.3998 45.0125 2.5675 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 172.1416 -154.9185 -176.6673 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 5.0204 -28.7099 -1.465 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 163.0355 94.8014 119.6065 -DE/DX = 0.0 ! ! D5 D(2,1,5,12) -105.1558 -132.7669 -119.5385 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -175.5876 175.2652 177.7049 -DE/DX = 0.0 ! ! D7 D(9,1,5,7) -17.5725 -61.2236 -61.2236 -DE/DX = 0.0 ! ! D8 D(9,1,5,12) 74.2362 71.2082 59.6314 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 8.3946 -45.017 -2.5712 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -172.1481 154.9207 176.6699 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -5.0056 28.7206 1.4742 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -163.0529 -94.7892 -119.5957 -DE/DX = 0.0 ! ! D13 D(2,3,4,11) 105.1488 136.0362 119.5486 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 175.604 -175.2626 -177.7026 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 17.5566 61.2276 61.2276 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) -74.2416 -67.947 -59.6282 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) -0.0089 -0.0063 -0.0054 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -156.202 -146.1978 -118.3585 -DE/DX = 0.0 ! ! D19 D(3,4,5,12) 100.893 104.9702 118.3761 -DE/DX = 0.0 ! ! D20 D(6,4,5,1) 156.2169 146.1848 118.3457 -DE/DX = 0.0 ! ! D21 D(6,4,5,7) 0.0238 -0.0067 -0.0074 -DE/DX = 0.0 ! ! D22 D(6,4,5,12) -102.8813 -108.8387 -123.2728 -DE/DX = 0.0 ! ! D23 D(11,4,5,1) -100.9026 -104.9826 -118.3906 -DE/DX = 0.0 ! ! D24 D(11,4,5,7) 102.9043 108.8258 123.2563 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) -0.0008 -0.0062 -0.0091 -DE/DX = 0.0 ! ! D26 D(3,4,11,10) -54.4189 -30.4302 -60.5162 -DE/DX = 0.0 ! ! D27 D(3,4,11,15) 66.7804 77.009 62.3723 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) -175.5877 -170.8656 -176.4118 -DE/DX = 0.0 ! ! D29 D(5,4,11,10) 56.2313 69.8229 54.3052 -DE/DX = 0.0 ! ! D30 D(5,4,11,15) 177.4306 177.2622 177.1937 -DE/DX = 0.0 ! ! D31 D(5,4,11,18) -64.9375 -70.6124 -61.5904 -DE/DX = 0.0 ! ! D32 D(6,4,11,10) -174.9455 -179.6418 179.2862 -DE/DX = 0.0 ! ! D33 D(6,4,11,15) -53.7462 -72.2025 -57.8254 -DE/DX = 0.0 ! ! D34 D(6,4,11,18) 63.8857 39.9229 63.3905 -DE/DX = 0.0 ! ! D35 D(1,5,12,13) 54.4197 29.026 60.5287 -DE/DX = 0.0 ! ! D36 D(1,5,12,16) -66.7762 -77.762 -62.361 -DE/DX = 0.0 ! ! D37 D(1,5,12,21) 175.5888 170.6231 176.4199 -DE/DX = 0.0 ! ! D38 D(4,5,12,13) -56.2312 -70.4987 -54.2908 -DE/DX = 0.0 ! ! D39 D(4,5,12,16) -177.4271 -177.2867 -177.1805 -DE/DX = 0.0 ! ! D40 D(4,5,12,21) 64.9379 71.0984 61.6004 -DE/DX = 0.0 ! ! D41 D(7,5,12,13) 174.9462 179.7073 -179.2737 -DE/DX = 0.0 ! ! D42 D(7,5,12,16) 53.7503 72.9193 57.8366 -DE/DX = 0.0 ! ! D43 D(7,5,12,21) -63.8847 -38.6956 -63.3825 -DE/DX = 0.0 ! ! D44 D(13,10,11,4) -64.8054 -70.014 -57.2536 -DE/DX = 0.0 ! ! D45 D(13,10,11,15) -169.0756 -179.1145 -178.4416 -DE/DX = 0.0 ! ! D46 D(13,10,11,18) 34.4004 45.618 57.7901 -DE/DX = 0.0 ! ! D47 D(14,10,11,4) 100.773 114.9706 122.87 -DE/DX = 0.0 ! ! D48 D(14,10,11,15) -3.4972 5.8701 1.682 -DE/DX = 0.0 ! ! D49 D(14,10,11,18) -160.0212 -129.3974 -122.0863 -DE/DX = 0.0 ! ! D50 D(11,10,13,12) 0.0103 -0.0088 -0.0043 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) 165.655 -174.1494 -179.8714 -DE/DX = 0.0 ! ! D52 D(14,10,13,12) -165.6463 174.1456 179.8678 -DE/DX = 0.0 ! ! D53 D(14,10,13,17) -0.0017 0.005 0.0006 -DE/DX = 0.0 ! ! D54 D(4,11,18,19) -55.7616 -55.1747 -60.216 -DE/DX = 0.0 ! ! D55 D(4,11,18,20) -171.6053 -169.4259 -177.9724 -DE/DX = 0.0 ! ! D56 D(4,11,18,21) 69.1157 71.2931 61.2549 -DE/DX = 0.0 ! ! D57 D(10,11,18,19) -157.2467 -172.2361 -175.965 -DE/DX = 0.0 ! ! D58 D(10,11,18,20) 86.9096 73.5127 66.2786 -DE/DX = 0.0 ! ! D59 D(10,11,18,21) -32.3694 -45.7683 -54.4941 -DE/DX = 0.0 ! ! D60 D(15,11,18,19) 45.647 54.1397 59.7688 -DE/DX = 0.0 ! ! D61 D(15,11,18,20) -70.1968 -60.1114 -57.9876 -DE/DX = 0.0 ! ! D62 D(15,11,18,21) 170.5243 -179.3925 -178.7604 -DE/DX = 0.0 ! ! D63 D(5,12,13,10) 64.8061 73.1345 57.2558 -DE/DX = 0.0 ! ! D64 D(5,12,13,17) -100.7608 -111.8618 -122.8726 -DE/DX = 0.0 ! ! D65 D(16,12,13,10) 169.0814 179.1225 178.4437 -DE/DX = 0.0 ! ! D66 D(16,12,13,17) 3.5146 -5.8738 -1.6847 -DE/DX = 0.0 ! ! D67 D(21,12,13,10) -34.4177 -45.6102 -57.7911 -DE/DX = 0.0 ! ! D68 D(21,12,13,17) 160.0154 129.3935 122.0806 -DE/DX = 0.0 ! ! D69 D(5,12,21,18) -69.1244 -74.3634 -61.2311 -DE/DX = 0.0 ! ! D70 D(5,12,21,22) 55.7495 52.1181 60.2431 -DE/DX = 0.0 ! ! D71 D(5,12,21,23) 171.5959 166.3695 178.0 -DE/DX = 0.0 ! ! D72 D(13,12,21,18) 32.3819 45.7813 54.5185 -DE/DX = 0.0 ! ! D73 D(13,12,21,22) 157.2559 172.2628 175.9927 -DE/DX = 0.0 ! ! D74 D(13,12,21,23) -86.8977 -73.4857 -66.2503 -DE/DX = 0.0 ! ! D75 D(16,12,21,18) -170.5361 179.4054 178.7819 -DE/DX = 0.0 ! ! D76 D(16,12,21,22) -45.6621 -54.1131 -59.7438 -DE/DX = 0.0 ! ! D77 D(16,12,21,23) 70.1843 60.1384 58.0131 -DE/DX = 0.0 ! ! D78 D(11,18,21,12) -0.0047 -0.0096 -0.0177 -DE/DX = 0.0 ! ! D79 D(11,18,21,22) -124.6448 -118.4866 -120.7904 -DE/DX = 0.0 ! ! D80 D(11,18,21,23) 118.1403 115.0815 119.8348 -DE/DX = 0.0 ! ! D81 D(19,18,21,12) 124.6385 118.457 120.7484 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) -0.0016 -0.02 -0.0243 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -117.2165 -126.4519 -119.3991 -DE/DX = 0.0 ! ! D84 D(20,18,21,12) -118.1481 -115.1102 -119.8763 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 117.2118 126.4127 119.351 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) -0.0031 -0.0192 -0.0238 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585419 1.156062 -0.199887 2 8 0 -2.117004 0.011349 0.392219 3 6 0 -1.608215 -1.137625 -0.211663 4 6 0 -0.533705 -0.681784 -1.122840 5 6 0 -0.519957 0.688271 -1.115746 6 1 0 -0.170580 -1.321753 -1.892888 7 1 0 -0.144260 1.328653 -1.879410 8 8 0 -2.021021 -2.227875 0.035646 9 8 0 -1.976507 2.251731 0.058491 10 6 0 0.742582 -0.719975 1.341026 11 6 0 1.121370 -1.380163 0.200975 12 6 0 1.147961 1.340123 0.214533 13 6 0 0.756342 0.676189 1.347998 14 1 0 0.228210 -1.246793 2.120433 15 1 0 0.947019 -2.437263 0.125686 16 1 0 0.994507 2.401173 0.150005 17 1 0 0.252355 1.205240 2.132660 18 6 0 2.211462 -0.806253 -0.685437 19 1 0 2.124786 -1.189384 -1.693267 20 1 0 3.157027 -1.166695 -0.294055 21 6 0 2.226766 0.753835 -0.677620 22 1 0 2.147749 1.148641 -1.681570 23 1 0 3.179157 1.091712 -0.282690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394109 0.000000 3 C 2.293831 1.394160 0.000000 4 C 2.309896 2.298406 1.480745 0.000000 5 C 1.480822 2.298421 2.309885 1.370143 0.000000 6 H 3.317769 3.284424 2.219733 1.065080 2.183166 7 H 2.219803 3.284403 3.317691 2.183100 1.065091 8 O 3.419979 2.269467 1.191728 2.438155 3.476033 9 O 1.191722 2.269455 3.419994 3.476023 2.438191 10 C 3.363557 3.100371 2.848074 2.775068 3.100467 11 C 3.730929 3.529865 2.771233 2.231478 2.950615 12 C 2.770738 3.529477 3.730602 2.950369 2.230808 13 C 2.847819 3.100265 3.363569 3.100541 2.774729 14 H 3.800901 3.173275 2.970361 3.379137 3.844097 15 H 4.408086 3.931281 2.886534 2.614013 3.669078 16 H 2.885956 3.930830 4.407728 3.668814 2.613381 17 H 2.969950 3.173069 3.800867 3.844090 3.378737 18 C 4.301481 4.534912 3.863186 2.782581 3.143155 19 H 4.636477 4.876863 4.016606 2.765975 3.294509 20 H 5.281558 5.447399 4.766043 3.813598 4.199558 21 C 3.863000 4.534774 4.301374 3.143155 2.782219 22 H 4.016463 4.876694 4.636260 3.294363 2.765638 23 H 4.765730 5.447202 5.281470 4.199582 3.813161 6 7 8 9 10 6 H 0.000000 7 H 2.650572 0.000000 8 O 2.822133 4.454051 0.000000 9 O 4.454104 2.822174 4.479886 0.000000 10 C 3.413826 3.918491 3.408120 4.227219 0.000000 11 C 2.461059 3.642458 3.258922 4.775751 1.370782 12 C 3.642165 2.460602 4.775465 3.258478 2.382713 13 C 3.918457 3.413642 4.227246 3.407877 1.396249 14 H 4.033782 4.771834 3.219922 4.620828 1.072190 15 H 2.562817 4.403796 2.976779 5.526136 2.113746 16 H 4.403524 2.562345 5.525810 2.976177 3.350159 17 H 4.771751 4.033514 4.620821 3.219494 2.138565 18 C 2.719891 3.396001 4.522708 5.238681 2.504317 19 H 2.307829 3.394662 4.610350 5.632986 3.367160 20 H 3.695035 4.431547 5.295941 6.177629 2.950016 21 C 3.395911 2.719647 5.238611 4.522506 2.906863 22 H 3.394430 2.307563 5.632791 4.610217 3.821297 23 H 4.431512 3.694693 6.177609 5.295556 3.443191 11 12 13 14 15 11 C 0.000000 12 C 2.720449 0.000000 13 C 2.382748 1.370736 0.000000 14 H 2.121282 3.342234 2.138560 0.000000 15 H 1.074024 3.783770 3.350222 2.431649 0.000000 16 H 3.783807 1.074030 2.113642 4.216332 4.838731 17 H 3.342290 2.121206 1.072191 2.452182 4.216435 18 C 1.517695 2.558889 2.906865 3.464140 2.217415 19 H 2.152067 3.315463 3.821294 4.259648 2.500585 20 H 2.105830 3.252559 3.443232 3.796595 2.583537 21 C 2.558862 1.517726 2.504257 3.978170 3.530745 22 H 3.315460 2.152080 3.367121 4.886508 4.191257 23 H 3.252474 2.105872 2.949887 4.466732 4.195579 16 17 18 19 20 16 H 0.000000 17 H 2.431454 0.000000 18 C 3.530798 3.978175 0.000000 19 H 4.191335 4.886506 1.081676 0.000000 20 H 4.195637 4.466782 1.084984 1.738916 0.000000 21 C 2.217466 3.464065 1.560183 2.195003 2.168165 22 H 2.500695 4.259586 2.194984 2.338167 2.881774 23 H 2.583527 3.796443 2.168159 2.881810 2.258544 21 22 23 21 C 0.000000 22 H 1.081680 0.000000 23 H 1.084979 1.738940 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455953 -1.146846 -0.221613 2 8 0 2.002784 0.000088 0.352022 3 6 0 1.455886 1.146985 -0.221749 4 6 0 0.345498 0.685087 -1.085632 5 6 0 0.345409 -0.685055 -1.085485 6 1 0 -0.058508 1.325305 -1.834829 7 1 0 -0.058416 -1.325267 -1.834802 8 8 0 1.868902 2.240025 0.012551 9 8 0 1.869032 -2.239861 0.012663 10 6 0 -0.817625 0.698059 1.433888 11 6 0 -1.254316 1.360214 0.315901 12 6 0 -1.253811 -1.360235 0.315634 13 6 0 -0.817478 -0.698191 1.433769 14 1 0 -0.273455 1.226015 2.191998 15 1 0 -1.093859 2.419367 0.238600 16 1 0 -1.093142 -2.419363 0.238338 17 1 0 -0.273175 -1.226167 2.191772 18 6 0 -2.377994 0.779975 -0.523187 19 1 0 -2.341013 1.169059 -1.531785 20 1 0 -3.308224 1.128987 -0.087234 21 6 0 -2.377757 -0.780207 -0.523297 22 1 0 -2.340685 -1.169108 -1.531966 23 1 0 -3.307853 -1.129558 -0.087344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366097 0.8948669 0.6724490 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.52168 -20.46632 -20.46587 -11.35040 -11.34946 Alpha occ. eigenvalues -- -11.22471 -11.22391 -11.22312 -11.22288 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19492 -11.19453 -1.50186 -1.43503 Alpha occ. eigenvalues -- -1.38486 -1.18284 -1.11700 -1.05028 -1.04823 Alpha occ. eigenvalues -- -0.94031 -0.88084 -0.85106 -0.83642 -0.79763 Alpha occ. eigenvalues -- -0.73420 -0.69781 -0.69369 -0.68644 -0.65461 Alpha occ. eigenvalues -- -0.65386 -0.63352 -0.61812 -0.61789 -0.60770 Alpha occ. eigenvalues -- -0.57949 -0.57134 -0.55916 -0.53480 -0.51226 Alpha occ. eigenvalues -- -0.50144 -0.48347 -0.46608 -0.45948 -0.43659 Alpha occ. eigenvalues -- -0.36231 -0.32442 Alpha virt. eigenvalues -- 0.07335 0.09470 0.18752 0.22032 0.23632 Alpha virt. eigenvalues -- 0.26849 0.27710 0.28221 0.31405 0.32336 Alpha virt. eigenvalues -- 0.32819 0.32986 0.36296 0.36592 0.36869 Alpha virt. eigenvalues -- 0.38871 0.41148 0.41331 0.42257 0.45863 Alpha virt. eigenvalues -- 0.47898 0.48368 0.56226 0.57573 0.64965 Alpha virt. eigenvalues -- 0.66600 0.68662 0.70559 0.84612 0.86097 Alpha virt. eigenvalues -- 0.87235 0.92483 0.93677 0.94055 0.96626 Alpha virt. eigenvalues -- 0.96727 0.99867 1.00623 1.02603 1.03192 Alpha virt. eigenvalues -- 1.05224 1.09010 1.09030 1.10979 1.13456 Alpha virt. eigenvalues -- 1.15771 1.16325 1.17332 1.20257 1.23272 Alpha virt. eigenvalues -- 1.27393 1.27414 1.27709 1.29190 1.30511 Alpha virt. eigenvalues -- 1.31567 1.34017 1.35603 1.36655 1.38070 Alpha virt. eigenvalues -- 1.39620 1.41430 1.45457 1.49115 1.52615 Alpha virt. eigenvalues -- 1.59568 1.62062 1.69675 1.73419 1.77569 Alpha virt. eigenvalues -- 1.83149 1.87386 1.91083 1.91429 1.94413 Alpha virt. eigenvalues -- 1.94516 1.99510 2.03813 2.04679 2.09430 Alpha virt. eigenvalues -- 2.14118 2.16329 2.42466 2.46487 2.52181 Alpha virt. eigenvalues -- 2.61829 3.24346 3.57050 3.76547 3.94606 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.384242 0.189942 -0.082763 -0.071536 0.140838 0.002092 2 O 0.189942 8.630447 0.189931 -0.106640 -0.106654 0.001388 3 C -0.082763 0.189931 4.384254 0.140838 -0.071539 -0.022246 4 C -0.071536 -0.106640 0.140838 6.011065 0.177712 0.388035 5 C 0.140838 -0.106654 -0.071539 0.177712 6.011213 -0.024375 6 H 0.002092 0.001388 -0.022246 0.388035 -0.024375 0.374433 7 H -0.022239 0.001387 0.002092 -0.024383 0.388031 -0.000081 8 O -0.001265 -0.045232 0.576630 -0.083322 0.003747 -0.000965 9 O 0.576619 -0.045233 -0.001265 0.003747 -0.083319 -0.000002 10 C 0.002641 0.002768 -0.021850 -0.016615 -0.030390 0.000213 11 C 0.001840 -0.000997 -0.016287 0.047402 -0.020830 -0.009041 12 C -0.016334 -0.000998 0.001843 -0.020862 0.047374 0.000753 13 C -0.021871 0.002774 0.002640 -0.030399 -0.016661 0.000049 14 H 0.000058 -0.000207 0.000658 0.000984 -0.000164 -0.000006 15 H -0.000045 0.000036 0.001453 -0.011933 0.000592 -0.000101 16 H 0.001454 0.000036 -0.000045 0.000593 -0.011956 -0.000007 17 H 0.000660 -0.000207 0.000058 -0.000164 0.000984 0.000000 18 C -0.000004 -0.000012 0.000389 -0.031889 -0.005430 -0.001199 19 H 0.000000 0.000000 0.000054 -0.003348 0.001096 0.002411 20 H 0.000002 0.000000 -0.000021 0.001582 0.000032 0.000019 21 C 0.000390 -0.000012 -0.000004 -0.005436 -0.031938 -0.000225 22 H 0.000055 0.000000 0.000000 0.001097 -0.003350 -0.000145 23 H -0.000021 0.000000 0.000002 0.000032 0.001583 0.000008 7 8 9 10 11 12 1 C -0.022239 -0.001265 0.576619 0.002641 0.001840 -0.016334 2 O 0.001387 -0.045232 -0.045233 0.002768 -0.000997 -0.000998 3 C 0.002092 0.576630 -0.001265 -0.021850 -0.016287 0.001843 4 C -0.024383 -0.083322 0.003747 -0.016615 0.047402 -0.020862 5 C 0.388031 0.003747 -0.083319 -0.030390 -0.020830 0.047374 6 H -0.000081 -0.000965 -0.000002 0.000213 -0.009041 0.000753 7 H 0.374443 -0.000002 -0.000964 0.000050 0.000753 -0.009065 8 O -0.000002 8.142059 -0.000001 -0.001945 -0.001869 0.000004 9 O -0.000964 -0.000001 8.142056 0.000119 0.000004 -0.001869 10 C 0.000050 -0.001945 0.000119 5.308879 0.439960 -0.108412 11 C 0.000753 -0.001869 0.000004 0.439960 5.483040 -0.041137 12 C -0.009065 0.000004 -0.001869 -0.108412 -0.041137 5.483448 13 C 0.000213 0.000119 -0.001947 0.407266 -0.108401 0.439879 14 H 0.000000 0.000294 0.000000 0.401363 -0.035661 0.002503 15 H -0.000007 0.002100 0.000000 -0.037535 0.395526 0.000054 16 H -0.000102 0.000000 0.002105 0.003349 0.000054 0.395528 17 H -0.000006 0.000000 0.000295 -0.032209 0.002503 -0.035675 18 C -0.000225 0.000014 0.000000 -0.103331 0.266989 -0.062001 19 H -0.000145 0.000001 0.000000 0.003979 -0.046010 0.002996 20 H 0.000008 0.000000 0.000000 -0.001002 -0.051858 0.003450 21 C -0.001204 0.000000 0.000014 0.010139 -0.062003 0.267005 22 H 0.002414 0.000000 0.000001 -0.000345 0.002997 -0.046017 23 H 0.000019 0.000000 0.000000 0.000042 0.003450 -0.051850 13 14 15 16 17 18 1 C -0.021871 0.000058 -0.000045 0.001454 0.000660 -0.000004 2 O 0.002774 -0.000207 0.000036 0.000036 -0.000207 -0.000012 3 C 0.002640 0.000658 0.001453 -0.000045 0.000058 0.000389 4 C -0.030399 0.000984 -0.011933 0.000593 -0.000164 -0.031889 5 C -0.016661 -0.000164 0.000592 -0.011956 0.000984 -0.005430 6 H 0.000049 -0.000006 -0.000101 -0.000007 0.000000 -0.001199 7 H 0.000213 0.000000 -0.000007 -0.000102 -0.000006 -0.000225 8 O 0.000119 0.000294 0.002100 0.000000 0.000000 0.000014 9 O -0.001947 0.000000 0.000000 0.002105 0.000295 0.000000 10 C 0.407266 0.401363 -0.037535 0.003349 -0.032209 -0.103331 11 C -0.108401 -0.035661 0.395526 0.000054 0.002503 0.266989 12 C 0.439879 0.002503 0.000054 0.395528 -0.035675 -0.062001 13 C 5.308941 -0.032210 0.003346 -0.037551 0.401368 0.010137 14 H -0.032210 0.395693 -0.001859 -0.000031 -0.001393 0.001770 15 H 0.003346 -0.001859 0.412487 0.000001 -0.000031 -0.031468 16 H -0.037551 -0.000031 0.000001 0.412498 -0.001860 0.002133 17 H 0.401368 -0.001393 -0.000031 -0.001860 0.395701 0.000025 18 C 0.010137 0.001770 -0.031468 0.002133 0.000025 5.441416 19 H -0.000345 -0.000021 -0.000993 -0.000045 0.000001 0.387059 20 H 0.000042 -0.000041 -0.001019 -0.000017 -0.000005 0.396784 21 C -0.103347 0.000025 0.002133 -0.031458 0.001771 0.231158 22 H 0.003981 0.000001 -0.000045 -0.000993 -0.000021 -0.037066 23 H -0.001003 -0.000005 -0.000017 -0.001020 -0.000041 -0.042565 19 20 21 22 23 1 C 0.000000 0.000002 0.000390 0.000055 -0.000021 2 O 0.000000 0.000000 -0.000012 0.000000 0.000000 3 C 0.000054 -0.000021 -0.000004 0.000000 0.000002 4 C -0.003348 0.001582 -0.005436 0.001097 0.000032 5 C 0.001096 0.000032 -0.031938 -0.003350 0.001583 6 H 0.002411 0.000019 -0.000225 -0.000145 0.000008 7 H -0.000145 0.000008 -0.001204 0.002414 0.000019 8 O 0.000001 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000014 0.000001 0.000000 10 C 0.003979 -0.001002 0.010139 -0.000345 0.000042 11 C -0.046010 -0.051858 -0.062003 0.002997 0.003450 12 C 0.002996 0.003450 0.267005 -0.046017 -0.051850 13 C -0.000345 0.000042 -0.103347 0.003981 -0.001003 14 H -0.000021 -0.000041 0.000025 0.000001 -0.000005 15 H -0.000993 -0.001019 0.002133 -0.000045 -0.000017 16 H -0.000045 -0.000017 -0.031458 -0.000993 -0.001020 17 H 0.000001 -0.000005 0.001771 -0.000021 -0.000041 18 C 0.387059 0.396784 0.231158 -0.037066 -0.042565 19 H 0.495907 -0.026090 -0.037060 -0.004336 0.002062 20 H -0.026090 0.473382 -0.042564 0.002062 -0.005572 21 C -0.037060 -0.042564 5.441359 0.387062 0.396792 22 H -0.004336 0.002062 0.387062 0.495927 -0.026087 23 H 0.002062 -0.005572 0.396792 -0.026087 0.473371 Mulliken charges: 1 1 C 0.915245 2 O -0.712517 3 C 0.915179 4 C -0.366559 5 C -0.366597 6 H 0.288995 7 H 0.289015 8 O -0.590369 9 O -0.590360 10 C -0.227133 11 C -0.250423 12 C -0.250614 13 C -0.227020 14 H 0.268247 15 H 0.267327 16 H 0.267334 17 H 0.268247 18 C -0.422682 19 H 0.222828 20 H 0.250826 21 C -0.422597 22 H 0.222811 23 H 0.250818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.915245 2 O -0.712517 3 C 0.915179 4 C -0.077564 5 C -0.077583 8 O -0.590369 9 O -0.590360 10 C 0.041114 11 C 0.016904 12 C 0.016720 13 C 0.041226 18 C 0.050972 21 C 0.051032 Electronic spatial extent (au): = 1863.7388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3206 Y= -0.0003 Z= -2.2655 Tot= 6.7143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1164 YY= -85.0847 ZZ= -71.4827 XY= -0.0020 XZ= -0.5006 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5552 YY= -4.5234 ZZ= 9.0786 XY= -0.0020 XZ= -0.5006 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1303 YYY= -0.0017 ZZZ= 0.4077 XYY= -31.8145 XXY= 0.0032 XXZ= -12.6568 XZZ= 9.4494 YZZ= 0.0004 YYZ= -2.8853 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.9008 YYYY= -860.8775 ZZZZ= -368.3726 XXXY= -0.0005 XXXZ= -4.7122 YYYX= -0.0153 YYYZ= 0.0023 ZZZX= 24.6882 ZZZY= 0.0013 XXYY= -394.5876 XXZZ= -276.8730 YYZZ= -179.7756 XXYZ= -0.0008 YYXZ= 2.3060 ZZXY= -0.0023 N-N= 8.246584702139D+02 E-N=-3.066468467492D+03 KE= 6.044483046468D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RHF|3-21G|C10H10O3|DL2613|02-Nov-20 15|0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafi ne||endo_opt||0,1|C,-1.5854186856,1.1560618281,-0.1998871815|O,-2.1170 037437,0.0113491772,0.3922185412|C,-1.6082152185,-1.1376254742,-0.2116 63307|C,-0.5337051245,-0.6817840908,-1.1228399814|C,-0.5199573739,0.68 82713571,-1.1157460259|H,-0.1705802115,-1.3217534356,-1.8928883|H,-0.1 442595416,1.3286531507,-1.8794096647|O,-2.0210214832,-2.2278752797,0.0 356462493|O,-1.9765066581,2.2517313622,0.0584914041|C,0.7425821252,-0. 7199751813,1.3410262218|C,1.1213701758,-1.3801627595,0.2009752922|C,1. 1479613483,1.3401228971,0.2145333154|C,0.756342396,0.6761889388,1.3479 980501|H,0.2282099674,-1.246793455,2.1204325951|H,0.9470185004,-2.4372 628671,0.1256858695|H,0.9945065935,2.4011734941,0.1500052566|H,0.25235 45139,1.2052395961,2.132660027|C,2.2114620252,-0.8062534325,-0.6854368 065|H,2.1247859706,-1.1893841042,-1.6932665092|H,3.1570268401,-1.16669 5061,-0.2940547559|C,2.2267664361,0.7538346315,-0.6776201809|H,2.14774 8565,1.1486409469,-1.6815701387|H,3.1791571531,1.0917123712,-0.2826896 505||Version=EM64W-G09RevD.01|State=1-A|HF=-605.6103682|RMSD=5.540e-00 9|RMSF=1.735e-005|Dipole=2.4434854,-0.0191217,-1.0035776|Quadrupole=-3 .3319111,-3.3626902,6.6946013,-0.006033,0.8310174,-0.0595808|PG=C01 [X (C10H10O3)]||@ KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 11 minutes 1.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 02 15:44:43 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" -------- endo_opt -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5854186856,1.1560618281,-0.1998871815 O,0,-2.1170037437,0.0113491772,0.3922185412 C,0,-1.6082152185,-1.1376254742,-0.211663307 C,0,-0.5337051245,-0.6817840908,-1.1228399814 C,0,-0.5199573739,0.6882713571,-1.1157460259 H,0,-0.1705802115,-1.3217534356,-1.8928883 H,0,-0.1442595416,1.3286531507,-1.8794096647 O,0,-2.0210214832,-2.2278752797,0.0356462493 O,0,-1.9765066581,2.2517313622,0.0584914041 C,0,0.7425821252,-0.7199751813,1.3410262218 C,0,1.1213701758,-1.3801627595,0.2009752922 C,0,1.1479613483,1.3401228971,0.2145333154 C,0,0.756342396,0.6761889388,1.3479980501 H,0,0.2282099674,-1.246793455,2.1204325951 H,0,0.9470185004,-2.4372628671,0.1256858695 H,0,0.9945065935,2.4011734941,0.1500052566 H,0,0.2523545139,1.2052395961,2.132660027 C,0,2.2114620252,-0.8062534325,-0.6854368065 H,0,2.1247859706,-1.1893841042,-1.6932665092 H,0,3.1570268401,-1.166695061,-0.2940547559 C,0,2.2267664361,0.7538346315,-0.6776201809 H,0,2.147748565,1.1486409469,-1.6815701387 H,0,3.1791571531,1.0917123712,-0.2826896505 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4808 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.1917 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3942 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4807 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.1917 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3701 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0651 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.2315 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0651 calculate D2E/DX2 analytically ! ! R11 R(5,12) 2.2308 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3708 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3962 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0722 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.074 calculate D2E/DX2 analytically ! ! R16 R(11,18) 1.5177 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3707 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.074 calculate D2E/DX2 analytically ! ! R19 R(12,21) 1.5177 calculate D2E/DX2 analytically ! ! R20 R(13,17) 1.0722 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0817 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.085 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5602 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0817 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.085 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 106.1199 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 122.5278 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 131.3496 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.7064 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 106.1203 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 122.5242 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 131.3527 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 108.1751 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 120.4858 calculate D2E/DX2 analytically ! ! A10 A(3,4,11) 94.4055 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 126.9523 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 107.6038 calculate D2E/DX2 analytically ! ! A13 A(6,4,11) 89.312 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 108.1715 calculate D2E/DX2 analytically ! ! A15 A(1,5,7) 120.4848 calculate D2E/DX2 analytically ! ! A16 A(1,5,12) 94.4068 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 126.944 calculate D2E/DX2 analytically ! ! A18 A(4,5,12) 107.6244 calculate D2E/DX2 analytically ! ! A19 A(7,5,12) 89.3204 calculate D2E/DX2 analytically ! ! A20 A(11,10,13) 118.8824 calculate D2E/DX2 analytically ! ! A21 A(11,10,14) 120.033 calculate D2E/DX2 analytically ! ! A22 A(13,10,14) 119.4995 calculate D2E/DX2 analytically ! ! A23 A(4,11,10) 97.9153 calculate D2E/DX2 analytically ! ! A24 A(4,11,15) 98.3978 calculate D2E/DX2 analytically ! ! A25 A(4,11,18) 93.893 calculate D2E/DX2 analytically ! ! A26 A(10,11,15) 119.1743 calculate D2E/DX2 analytically ! ! A27 A(10,11,18) 120.1389 calculate D2E/DX2 analytically ! ! A28 A(15,11,18) 116.6053 calculate D2E/DX2 analytically ! ! A29 A(5,12,13) 97.9296 calculate D2E/DX2 analytically ! ! A30 A(5,12,16) 98.3963 calculate D2E/DX2 analytically ! ! A31 A(5,12,21) 93.9015 calculate D2E/DX2 analytically ! ! A32 A(13,12,16) 119.1679 calculate D2E/DX2 analytically ! ! A33 A(13,12,21) 120.1352 calculate D2E/DX2 analytically ! ! A34 A(16,12,21) 116.6069 calculate D2E/DX2 analytically ! ! A35 A(10,13,12) 118.8829 calculate D2E/DX2 analytically ! ! A36 A(10,13,17) 119.4999 calculate D2E/DX2 analytically ! ! A37 A(12,13,17) 120.0296 calculate D2E/DX2 analytically ! ! A38 A(11,18,19) 110.6516 calculate D2E/DX2 analytically ! ! A39 A(11,18,20) 106.8372 calculate D2E/DX2 analytically ! ! A40 A(11,18,21) 112.4726 calculate D2E/DX2 analytically ! ! A41 A(19,18,20) 106.7541 calculate D2E/DX2 analytically ! ! A42 A(19,18,21) 111.0777 calculate D2E/DX2 analytically ! ! A43 A(20,18,21) 108.7738 calculate D2E/DX2 analytically ! ! A44 A(12,21,18) 112.4727 calculate D2E/DX2 analytically ! ! A45 A(12,21,22) 110.6502 calculate D2E/DX2 analytically ! ! A46 A(12,21,23) 106.8386 calculate D2E/DX2 analytically ! ! A47 A(18,21,22) 111.0759 calculate D2E/DX2 analytically ! ! A48 A(18,21,23) 108.7736 calculate D2E/DX2 analytically ! ! A49 A(22,21,23) 106.7563 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -8.3998 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 172.1416 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 5.0204 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) 163.0355 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,12) -105.1558 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) -175.5876 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,7) -17.5725 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,12) 74.2362 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 8.3946 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -172.1481 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -5.0056 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) -163.0529 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,11) 105.1488 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 175.604 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) 17.5566 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,11) -74.2416 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) -0.0089 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) -156.202 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,12) 100.893 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,1) 156.2169 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,7) 0.0238 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,12) -102.8813 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,1) -100.9026 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,7) 102.9043 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) -0.0008 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,10) -54.4189 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,15) 66.7804 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) -175.5877 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,10) 56.2313 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,15) 177.4306 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,18) -64.9375 calculate D2E/DX2 analytically ! ! D32 D(6,4,11,10) -174.9455 calculate D2E/DX2 analytically ! ! D33 D(6,4,11,15) -53.7462 calculate D2E/DX2 analytically ! ! D34 D(6,4,11,18) 63.8857 calculate D2E/DX2 analytically ! ! D35 D(1,5,12,13) 54.4197 calculate D2E/DX2 analytically ! ! D36 D(1,5,12,16) -66.7762 calculate D2E/DX2 analytically ! ! D37 D(1,5,12,21) 175.5888 calculate D2E/DX2 analytically ! ! D38 D(4,5,12,13) -56.2312 calculate D2E/DX2 analytically ! ! D39 D(4,5,12,16) -177.4271 calculate D2E/DX2 analytically ! ! D40 D(4,5,12,21) 64.9379 calculate D2E/DX2 analytically ! ! D41 D(7,5,12,13) 174.9462 calculate D2E/DX2 analytically ! ! D42 D(7,5,12,16) 53.7503 calculate D2E/DX2 analytically ! ! D43 D(7,5,12,21) -63.8847 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,4) -64.8054 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,15) -169.0756 calculate D2E/DX2 analytically ! ! D46 D(13,10,11,18) 34.4004 calculate D2E/DX2 analytically ! ! D47 D(14,10,11,4) 100.773 calculate D2E/DX2 analytically ! ! D48 D(14,10,11,15) -3.4972 calculate D2E/DX2 analytically ! ! D49 D(14,10,11,18) -160.0212 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,12) 0.0103 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) 165.655 calculate D2E/DX2 analytically ! ! D52 D(14,10,13,12) -165.6463 calculate D2E/DX2 analytically ! ! D53 D(14,10,13,17) -0.0017 calculate D2E/DX2 analytically ! ! D54 D(4,11,18,19) -55.7616 calculate D2E/DX2 analytically ! ! D55 D(4,11,18,20) -171.6053 calculate D2E/DX2 analytically ! ! D56 D(4,11,18,21) 69.1157 calculate D2E/DX2 analytically ! ! D57 D(10,11,18,19) -157.2467 calculate D2E/DX2 analytically ! ! D58 D(10,11,18,20) 86.9096 calculate D2E/DX2 analytically ! ! D59 D(10,11,18,21) -32.3694 calculate D2E/DX2 analytically ! ! D60 D(15,11,18,19) 45.647 calculate D2E/DX2 analytically ! ! D61 D(15,11,18,20) -70.1968 calculate D2E/DX2 analytically ! ! D62 D(15,11,18,21) 170.5243 calculate D2E/DX2 analytically ! ! D63 D(5,12,13,10) 64.8061 calculate D2E/DX2 analytically ! ! D64 D(5,12,13,17) -100.7608 calculate D2E/DX2 analytically ! ! D65 D(16,12,13,10) 169.0814 calculate D2E/DX2 analytically ! ! D66 D(16,12,13,17) 3.5146 calculate D2E/DX2 analytically ! ! D67 D(21,12,13,10) -34.4177 calculate D2E/DX2 analytically ! ! D68 D(21,12,13,17) 160.0154 calculate D2E/DX2 analytically ! ! D69 D(5,12,21,18) -69.1244 calculate D2E/DX2 analytically ! ! D70 D(5,12,21,22) 55.7495 calculate D2E/DX2 analytically ! ! D71 D(5,12,21,23) 171.5959 calculate D2E/DX2 analytically ! ! D72 D(13,12,21,18) 32.3819 calculate D2E/DX2 analytically ! ! D73 D(13,12,21,22) 157.2559 calculate D2E/DX2 analytically ! ! D74 D(13,12,21,23) -86.8977 calculate D2E/DX2 analytically ! ! D75 D(16,12,21,18) -170.5361 calculate D2E/DX2 analytically ! ! D76 D(16,12,21,22) -45.6621 calculate D2E/DX2 analytically ! ! D77 D(16,12,21,23) 70.1843 calculate D2E/DX2 analytically ! ! D78 D(11,18,21,12) -0.0047 calculate D2E/DX2 analytically ! ! D79 D(11,18,21,22) -124.6448 calculate D2E/DX2 analytically ! ! D80 D(11,18,21,23) 118.1403 calculate D2E/DX2 analytically ! ! D81 D(19,18,21,12) 124.6385 calculate D2E/DX2 analytically ! ! D82 D(19,18,21,22) -0.0016 calculate D2E/DX2 analytically ! ! D83 D(19,18,21,23) -117.2165 calculate D2E/DX2 analytically ! ! D84 D(20,18,21,12) -118.1481 calculate D2E/DX2 analytically ! ! D85 D(20,18,21,22) 117.2118 calculate D2E/DX2 analytically ! ! D86 D(20,18,21,23) -0.0031 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 -1.585419 1.156062 -0.199887 2 8 0 -2.117004 0.011349 0.392219 3 6 0 -1.608215 -1.137625 -0.211663 4 6 0 -0.533705 -0.681784 -1.122840 5 6 0 -0.519957 0.688271 -1.115746 6 1 0 -0.170580 -1.321753 -1.892888 7 1 0 -0.144260 1.328653 -1.879410 8 8 0 -2.021021 -2.227875 0.035646 9 8 0 -1.976507 2.251731 0.058491 10 6 0 0.742582 -0.719975 1.341026 11 6 0 1.121370 -1.380163 0.200975 12 6 0 1.147961 1.340123 0.214533 13 6 0 0.756342 0.676189 1.347998 14 1 0 0.228210 -1.246793 2.120433 15 1 0 0.947019 -2.437263 0.125686 16 1 0 0.994507 2.401173 0.150005 17 1 0 0.252355 1.205240 2.132660 18 6 0 2.211462 -0.806253 -0.685437 19 1 0 2.124786 -1.189384 -1.693267 20 1 0 3.157027 -1.166695 -0.294055 21 6 0 2.226766 0.753835 -0.677620 22 1 0 2.147749 1.148641 -1.681570 23 1 0 3.179157 1.091712 -0.282690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394109 0.000000 3 C 2.293831 1.394160 0.000000 4 C 2.309896 2.298406 1.480745 0.000000 5 C 1.480822 2.298421 2.309885 1.370143 0.000000 6 H 3.317769 3.284424 2.219733 1.065080 2.183166 7 H 2.219803 3.284403 3.317691 2.183100 1.065091 8 O 3.419979 2.269467 1.191728 2.438155 3.476033 9 O 1.191722 2.269455 3.419994 3.476023 2.438191 10 C 3.363557 3.100371 2.848074 2.775068 3.100467 11 C 3.730929 3.529865 2.771233 2.231478 2.950615 12 C 2.770738 3.529477 3.730602 2.950369 2.230808 13 C 2.847819 3.100265 3.363569 3.100541 2.774729 14 H 3.800901 3.173275 2.970361 3.379137 3.844097 15 H 4.408086 3.931281 2.886534 2.614013 3.669078 16 H 2.885956 3.930830 4.407728 3.668814 2.613381 17 H 2.969950 3.173069 3.800867 3.844090 3.378737 18 C 4.301481 4.534912 3.863186 2.782581 3.143155 19 H 4.636477 4.876863 4.016606 2.765975 3.294509 20 H 5.281558 5.447399 4.766043 3.813598 4.199558 21 C 3.863000 4.534774 4.301374 3.143155 2.782219 22 H 4.016463 4.876694 4.636260 3.294363 2.765638 23 H 4.765730 5.447202 5.281470 4.199582 3.813161 6 7 8 9 10 6 H 0.000000 7 H 2.650572 0.000000 8 O 2.822133 4.454051 0.000000 9 O 4.454104 2.822174 4.479886 0.000000 10 C 3.413826 3.918491 3.408120 4.227219 0.000000 11 C 2.461059 3.642458 3.258922 4.775751 1.370782 12 C 3.642165 2.460602 4.775465 3.258478 2.382713 13 C 3.918457 3.413642 4.227246 3.407877 1.396249 14 H 4.033782 4.771834 3.219922 4.620828 1.072190 15 H 2.562817 4.403796 2.976779 5.526136 2.113746 16 H 4.403524 2.562345 5.525810 2.976177 3.350159 17 H 4.771751 4.033514 4.620821 3.219494 2.138565 18 C 2.719891 3.396001 4.522708 5.238681 2.504317 19 H 2.307829 3.394662 4.610350 5.632986 3.367160 20 H 3.695035 4.431547 5.295941 6.177629 2.950016 21 C 3.395911 2.719647 5.238611 4.522506 2.906863 22 H 3.394430 2.307563 5.632791 4.610217 3.821297 23 H 4.431512 3.694693 6.177609 5.295556 3.443191 11 12 13 14 15 11 C 0.000000 12 C 2.720449 0.000000 13 C 2.382748 1.370736 0.000000 14 H 2.121282 3.342234 2.138560 0.000000 15 H 1.074024 3.783770 3.350222 2.431649 0.000000 16 H 3.783807 1.074030 2.113642 4.216332 4.838731 17 H 3.342290 2.121206 1.072191 2.452182 4.216435 18 C 1.517695 2.558889 2.906865 3.464140 2.217415 19 H 2.152067 3.315463 3.821294 4.259648 2.500585 20 H 2.105830 3.252559 3.443232 3.796595 2.583537 21 C 2.558862 1.517726 2.504257 3.978170 3.530745 22 H 3.315460 2.152080 3.367121 4.886508 4.191257 23 H 3.252474 2.105872 2.949887 4.466732 4.195579 16 17 18 19 20 16 H 0.000000 17 H 2.431454 0.000000 18 C 3.530798 3.978175 0.000000 19 H 4.191335 4.886506 1.081676 0.000000 20 H 4.195637 4.466782 1.084984 1.738916 0.000000 21 C 2.217466 3.464065 1.560183 2.195003 2.168165 22 H 2.500695 4.259586 2.194984 2.338167 2.881774 23 H 2.583527 3.796443 2.168159 2.881810 2.258544 21 22 23 21 C 0.000000 22 H 1.081680 0.000000 23 H 1.084979 1.738940 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455953 -1.146846 -0.221613 2 8 0 2.002784 0.000088 0.352022 3 6 0 1.455886 1.146985 -0.221749 4 6 0 0.345498 0.685087 -1.085632 5 6 0 0.345409 -0.685055 -1.085485 6 1 0 -0.058508 1.325305 -1.834829 7 1 0 -0.058416 -1.325267 -1.834802 8 8 0 1.868902 2.240025 0.012551 9 8 0 1.869032 -2.239861 0.012663 10 6 0 -0.817625 0.698059 1.433888 11 6 0 -1.254316 1.360214 0.315901 12 6 0 -1.253811 -1.360235 0.315634 13 6 0 -0.817478 -0.698191 1.433769 14 1 0 -0.273455 1.226015 2.191998 15 1 0 -1.093859 2.419367 0.238600 16 1 0 -1.093142 -2.419363 0.238338 17 1 0 -0.273175 -1.226167 2.191772 18 6 0 -2.377994 0.779975 -0.523187 19 1 0 -2.341013 1.169059 -1.531785 20 1 0 -3.308224 1.128987 -0.087234 21 6 0 -2.377757 -0.780207 -0.523297 22 1 0 -2.340685 -1.169108 -1.531966 23 1 0 -3.307853 -1.129558 -0.087344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366097 0.8948669 0.6724490 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6584702139 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610368190 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.44D+01 3.52D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.18D+00 3.62D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.83D-01 1.81D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 1.95D-02 5.78D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 2.92D-03 1.86D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.74D-04 7.98D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 7.38D-05 3.57D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 4.87D-06 7.08D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 8.87D-07 3.12D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 7.36D-08 4.54D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 2.23D-09 1.10D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 9.69D-11 2.28D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.02D-11 4.51D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 4.17D-13 9.99D-08. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.44D-14 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 40 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.54D+00 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-01 6.47D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.19D-02 5.10D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.17D-04 3.34D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.08D-06 3.54D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.37D-08 2.64D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.48D-10 3.24D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.04D-12 2.24D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.43D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 469 with 72 vectors. Isotropic polarizability for W= 0.000000 94.95 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.52168 -20.46632 -20.46587 -11.35040 -11.34946 Alpha occ. eigenvalues -- -11.22471 -11.22391 -11.22312 -11.22288 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19492 -11.19453 -1.50186 -1.43503 Alpha occ. eigenvalues -- -1.38486 -1.18284 -1.11700 -1.05028 -1.04823 Alpha occ. eigenvalues -- -0.94031 -0.88084 -0.85106 -0.83642 -0.79763 Alpha occ. eigenvalues -- -0.73420 -0.69781 -0.69369 -0.68644 -0.65461 Alpha occ. eigenvalues -- -0.65386 -0.63352 -0.61812 -0.61789 -0.60770 Alpha occ. eigenvalues -- -0.57949 -0.57134 -0.55916 -0.53480 -0.51226 Alpha occ. eigenvalues -- -0.50144 -0.48347 -0.46608 -0.45948 -0.43659 Alpha occ. eigenvalues -- -0.36231 -0.32442 Alpha virt. eigenvalues -- 0.07335 0.09470 0.18752 0.22032 0.23632 Alpha virt. eigenvalues -- 0.26849 0.27710 0.28221 0.31405 0.32336 Alpha virt. eigenvalues -- 0.32819 0.32986 0.36296 0.36592 0.36869 Alpha virt. eigenvalues -- 0.38871 0.41148 0.41331 0.42257 0.45863 Alpha virt. eigenvalues -- 0.47898 0.48368 0.56226 0.57573 0.64965 Alpha virt. eigenvalues -- 0.66600 0.68662 0.70559 0.84612 0.86097 Alpha virt. eigenvalues -- 0.87235 0.92483 0.93677 0.94055 0.96626 Alpha virt. eigenvalues -- 0.96727 0.99867 1.00623 1.02603 1.03192 Alpha virt. eigenvalues -- 1.05224 1.09010 1.09030 1.10979 1.13456 Alpha virt. eigenvalues -- 1.15771 1.16325 1.17332 1.20257 1.23272 Alpha virt. eigenvalues -- 1.27393 1.27414 1.27709 1.29190 1.30511 Alpha virt. eigenvalues -- 1.31567 1.34017 1.35603 1.36655 1.38070 Alpha virt. eigenvalues -- 1.39620 1.41430 1.45457 1.49115 1.52615 Alpha virt. eigenvalues -- 1.59568 1.62062 1.69675 1.73419 1.77569 Alpha virt. eigenvalues -- 1.83149 1.87386 1.91083 1.91429 1.94413 Alpha virt. eigenvalues -- 1.94516 1.99510 2.03813 2.04679 2.09430 Alpha virt. eigenvalues -- 2.14118 2.16329 2.42466 2.46487 2.52181 Alpha virt. eigenvalues -- 2.61829 3.24346 3.57050 3.76547 3.94606 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.384242 0.189942 -0.082763 -0.071536 0.140838 0.002092 2 O 0.189942 8.630447 0.189931 -0.106640 -0.106654 0.001388 3 C -0.082763 0.189931 4.384254 0.140838 -0.071539 -0.022246 4 C -0.071536 -0.106640 0.140838 6.011065 0.177712 0.388035 5 C 0.140838 -0.106654 -0.071539 0.177712 6.011213 -0.024375 6 H 0.002092 0.001388 -0.022246 0.388035 -0.024375 0.374433 7 H -0.022239 0.001387 0.002092 -0.024383 0.388031 -0.000081 8 O -0.001265 -0.045232 0.576630 -0.083322 0.003747 -0.000965 9 O 0.576619 -0.045233 -0.001265 0.003747 -0.083319 -0.000002 10 C 0.002641 0.002768 -0.021850 -0.016615 -0.030390 0.000213 11 C 0.001840 -0.000997 -0.016287 0.047402 -0.020830 -0.009041 12 C -0.016334 -0.000998 0.001843 -0.020862 0.047374 0.000753 13 C -0.021871 0.002774 0.002640 -0.030399 -0.016661 0.000049 14 H 0.000058 -0.000207 0.000658 0.000984 -0.000164 -0.000006 15 H -0.000045 0.000036 0.001453 -0.011933 0.000592 -0.000101 16 H 0.001454 0.000036 -0.000045 0.000593 -0.011956 -0.000007 17 H 0.000660 -0.000207 0.000058 -0.000164 0.000984 0.000000 18 C -0.000004 -0.000012 0.000389 -0.031889 -0.005430 -0.001199 19 H 0.000000 0.000000 0.000054 -0.003348 0.001096 0.002411 20 H 0.000002 0.000000 -0.000021 0.001582 0.000032 0.000019 21 C 0.000390 -0.000012 -0.000004 -0.005436 -0.031938 -0.000225 22 H 0.000055 0.000000 0.000000 0.001097 -0.003350 -0.000145 23 H -0.000021 0.000000 0.000002 0.000032 0.001583 0.000008 7 8 9 10 11 12 1 C -0.022239 -0.001265 0.576619 0.002641 0.001840 -0.016334 2 O 0.001387 -0.045232 -0.045233 0.002768 -0.000997 -0.000998 3 C 0.002092 0.576630 -0.001265 -0.021850 -0.016287 0.001843 4 C -0.024383 -0.083322 0.003747 -0.016615 0.047402 -0.020862 5 C 0.388031 0.003747 -0.083319 -0.030390 -0.020830 0.047374 6 H -0.000081 -0.000965 -0.000002 0.000213 -0.009041 0.000753 7 H 0.374443 -0.000002 -0.000964 0.000050 0.000753 -0.009065 8 O -0.000002 8.142059 -0.000001 -0.001945 -0.001869 0.000004 9 O -0.000964 -0.000001 8.142056 0.000119 0.000004 -0.001869 10 C 0.000050 -0.001945 0.000119 5.308879 0.439960 -0.108412 11 C 0.000753 -0.001869 0.000004 0.439960 5.483040 -0.041137 12 C -0.009065 0.000004 -0.001869 -0.108412 -0.041137 5.483449 13 C 0.000213 0.000119 -0.001947 0.407266 -0.108401 0.439879 14 H 0.000000 0.000294 0.000000 0.401363 -0.035661 0.002503 15 H -0.000007 0.002100 0.000000 -0.037535 0.395526 0.000054 16 H -0.000102 0.000000 0.002105 0.003349 0.000054 0.395528 17 H -0.000006 0.000000 0.000295 -0.032209 0.002503 -0.035675 18 C -0.000225 0.000014 0.000000 -0.103331 0.266989 -0.062001 19 H -0.000145 0.000001 0.000000 0.003979 -0.046010 0.002996 20 H 0.000008 0.000000 0.000000 -0.001002 -0.051858 0.003450 21 C -0.001204 0.000000 0.000014 0.010139 -0.062003 0.267005 22 H 0.002414 0.000000 0.000001 -0.000345 0.002997 -0.046017 23 H 0.000019 0.000000 0.000000 0.000042 0.003450 -0.051850 13 14 15 16 17 18 1 C -0.021871 0.000058 -0.000045 0.001454 0.000660 -0.000004 2 O 0.002774 -0.000207 0.000036 0.000036 -0.000207 -0.000012 3 C 0.002640 0.000658 0.001453 -0.000045 0.000058 0.000389 4 C -0.030399 0.000984 -0.011933 0.000593 -0.000164 -0.031889 5 C -0.016661 -0.000164 0.000592 -0.011956 0.000984 -0.005430 6 H 0.000049 -0.000006 -0.000101 -0.000007 0.000000 -0.001199 7 H 0.000213 0.000000 -0.000007 -0.000102 -0.000006 -0.000225 8 O 0.000119 0.000294 0.002100 0.000000 0.000000 0.000014 9 O -0.001947 0.000000 0.000000 0.002105 0.000295 0.000000 10 C 0.407266 0.401363 -0.037535 0.003349 -0.032209 -0.103331 11 C -0.108401 -0.035661 0.395526 0.000054 0.002503 0.266989 12 C 0.439879 0.002503 0.000054 0.395528 -0.035675 -0.062001 13 C 5.308941 -0.032210 0.003346 -0.037551 0.401368 0.010137 14 H -0.032210 0.395693 -0.001859 -0.000031 -0.001393 0.001770 15 H 0.003346 -0.001859 0.412487 0.000001 -0.000031 -0.031468 16 H -0.037551 -0.000031 0.000001 0.412498 -0.001860 0.002133 17 H 0.401368 -0.001393 -0.000031 -0.001860 0.395701 0.000025 18 C 0.010137 0.001770 -0.031468 0.002133 0.000025 5.441416 19 H -0.000345 -0.000021 -0.000993 -0.000045 0.000001 0.387059 20 H 0.000042 -0.000041 -0.001019 -0.000017 -0.000005 0.396784 21 C -0.103347 0.000025 0.002133 -0.031458 0.001771 0.231158 22 H 0.003981 0.000001 -0.000045 -0.000993 -0.000021 -0.037066 23 H -0.001003 -0.000005 -0.000017 -0.001020 -0.000041 -0.042565 19 20 21 22 23 1 C 0.000000 0.000002 0.000390 0.000055 -0.000021 2 O 0.000000 0.000000 -0.000012 0.000000 0.000000 3 C 0.000054 -0.000021 -0.000004 0.000000 0.000002 4 C -0.003348 0.001582 -0.005436 0.001097 0.000032 5 C 0.001096 0.000032 -0.031938 -0.003350 0.001583 6 H 0.002411 0.000019 -0.000225 -0.000145 0.000008 7 H -0.000145 0.000008 -0.001204 0.002414 0.000019 8 O 0.000001 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000014 0.000001 0.000000 10 C 0.003979 -0.001002 0.010139 -0.000345 0.000042 11 C -0.046010 -0.051858 -0.062003 0.002997 0.003450 12 C 0.002996 0.003450 0.267005 -0.046017 -0.051850 13 C -0.000345 0.000042 -0.103347 0.003981 -0.001003 14 H -0.000021 -0.000041 0.000025 0.000001 -0.000005 15 H -0.000993 -0.001019 0.002133 -0.000045 -0.000017 16 H -0.000045 -0.000017 -0.031458 -0.000993 -0.001020 17 H 0.000001 -0.000005 0.001771 -0.000021 -0.000041 18 C 0.387059 0.396784 0.231158 -0.037066 -0.042565 19 H 0.495907 -0.026090 -0.037060 -0.004336 0.002062 20 H -0.026090 0.473382 -0.042564 0.002062 -0.005572 21 C -0.037060 -0.042564 5.441359 0.387062 0.396792 22 H -0.004336 0.002062 0.387062 0.495927 -0.026087 23 H 0.002062 -0.005572 0.396792 -0.026087 0.473371 Mulliken charges: 1 1 C 0.915245 2 O -0.712517 3 C 0.915179 4 C -0.366559 5 C -0.366598 6 H 0.288995 7 H 0.289015 8 O -0.590369 9 O -0.590360 10 C -0.227133 11 C -0.250423 12 C -0.250614 13 C -0.227020 14 H 0.268247 15 H 0.267327 16 H 0.267334 17 H 0.268247 18 C -0.422682 19 H 0.222828 20 H 0.250826 21 C -0.422597 22 H 0.222811 23 H 0.250818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.915245 2 O -0.712517 3 C 0.915179 4 C -0.077564 5 C -0.077583 8 O -0.590369 9 O -0.590360 10 C 0.041114 11 C 0.016904 12 C 0.016720 13 C 0.041227 18 C 0.050972 21 C 0.051032 APT charges: 1 1 C 1.195091 2 O -0.864687 3 C 1.195232 4 C -0.115730 5 C -0.115131 6 H 0.073806 7 H 0.073755 8 O -0.769328 9 O -0.769277 10 C -0.135199 11 C -0.004539 12 C -0.005033 13 C -0.134990 14 H 0.078233 15 H 0.038492 16 H 0.038541 17 H 0.078235 18 C 0.079751 19 H -0.005772 20 H -0.002769 21 C 0.079891 22 H -0.005795 23 H -0.002778 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.195091 2 O -0.864687 3 C 1.195232 4 C -0.041924 5 C -0.041376 8 O -0.769328 9 O -0.769277 10 C -0.056965 11 C 0.033953 12 C 0.033508 13 C -0.056754 18 C 0.071210 21 C 0.071318 Electronic spatial extent (au): = 1863.7388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3206 Y= -0.0003 Z= -2.2655 Tot= 6.7143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1164 YY= -85.0847 ZZ= -71.4827 XY= -0.0020 XZ= -0.5006 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5552 YY= -4.5234 ZZ= 9.0786 XY= -0.0020 XZ= -0.5006 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1303 YYY= -0.0017 ZZZ= 0.4077 XYY= -31.8145 XXY= 0.0032 XXZ= -12.6568 XZZ= 9.4494 YZZ= 0.0004 YYZ= -2.8853 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.9008 YYYY= -860.8775 ZZZZ= -368.3726 XXXY= -0.0005 XXXZ= -4.7122 YYYX= -0.0153 YYYZ= 0.0023 ZZZX= 24.6882 ZZZY= 0.0013 XXYY= -394.5876 XXZZ= -276.8730 YYZZ= -179.7756 XXYZ= -0.0008 YYXZ= 2.3060 ZZXY= -0.0023 N-N= 8.246584702139D+02 E-N=-3.066468468392D+03 KE= 6.044483049230D+02 Exact polarizability: 93.870 0.000 108.798 0.030 -0.003 82.190 Approx polarizability: 81.082 0.000 119.008 -0.667 -0.005 88.446 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 --- -643.3672 -0.0004 -0.0003 0.0008 1.0985 1.9722 Low frequencies --- 2.4004 65.0170 142.0012 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.7127933 27.4339318 8.8890309 Diagonal vibrational hyperpolarizability: -242.6832497 -0.0619356 9.3999786 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 -- -643.3672 65.0169 142.0012 Red. masses -- 7.6026 4.1870 7.2200 Frc consts -- 1.8541 0.0104 0.0858 IR Inten -- 36.5583 2.2388 0.6304 Raman Activ -- 83.7958 0.7508 2.3540 Depolar (P) -- 0.5918 0.7500 0.7500 Depolar (U) -- 0.7436 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.02 -0.02 -0.09 0.11 -0.08 -0.03 2 8 0.01 0.00 0.03 0.00 -0.07 0.00 0.00 -0.03 0.00 3 6 0.02 -0.01 0.00 0.02 -0.02 0.09 -0.12 -0.08 0.03 4 6 0.26 -0.11 -0.25 0.02 0.06 0.03 -0.02 -0.17 -0.04 5 6 0.26 0.11 -0.25 -0.02 0.06 -0.03 0.02 -0.17 0.04 6 1 -0.21 0.04 0.15 0.07 0.11 0.04 -0.02 -0.23 -0.09 7 1 -0.21 -0.04 0.15 -0.07 0.11 -0.04 0.02 -0.23 0.08 8 8 -0.02 0.00 0.00 0.03 -0.05 0.18 -0.32 -0.02 0.15 9 8 -0.02 0.00 0.00 -0.03 -0.05 -0.18 0.32 -0.02 -0.15 10 6 -0.01 0.09 -0.05 -0.06 0.15 -0.05 0.07 0.09 -0.04 11 6 -0.25 0.10 0.27 -0.08 0.03 -0.12 0.12 0.06 -0.07 12 6 -0.25 -0.10 0.27 0.08 0.03 0.12 -0.12 0.06 0.07 13 6 -0.01 -0.09 -0.04 0.06 0.15 0.05 -0.07 0.09 0.04 14 1 0.21 0.00 -0.14 -0.11 0.26 -0.09 0.15 0.08 -0.09 15 1 -0.11 0.06 0.11 -0.16 0.04 -0.19 0.26 0.04 -0.15 16 1 -0.11 -0.06 0.11 0.16 0.04 0.19 -0.26 0.04 0.15 17 1 0.21 0.00 -0.14 0.11 0.26 0.09 -0.15 0.08 0.09 18 6 0.01 0.00 0.01 0.00 -0.11 -0.13 0.02 0.13 0.03 19 1 0.12 0.01 0.01 0.09 -0.28 -0.19 -0.08 0.16 0.03 20 1 -0.07 -0.03 -0.14 -0.05 -0.04 -0.28 0.07 0.14 0.14 21 6 0.01 0.00 0.01 0.00 -0.11 0.13 -0.02 0.13 -0.03 22 1 0.12 -0.01 0.01 -0.09 -0.28 0.19 0.08 0.16 -0.03 23 1 -0.07 0.03 -0.14 0.05 -0.04 0.28 -0.07 0.14 -0.14 4 5 6 A A A Frequencies -- 152.4437 191.6639 200.4737 Red. masses -- 6.9909 14.8754 2.2415 Frc consts -- 0.0957 0.3220 0.0531 IR Inten -- 6.0887 1.0190 0.8955 Raman Activ -- 0.7455 0.2311 0.6881 Depolar (P) -- 0.2360 0.3736 0.7500 Depolar (U) -- 0.3819 0.5439 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 -0.01 -0.09 0.01 0.05 0.00 0.03 0.00 2 8 0.17 0.00 -0.06 -0.55 0.00 0.55 0.00 0.04 0.00 3 6 0.11 -0.01 -0.01 -0.09 -0.01 0.05 0.00 0.03 0.00 4 6 -0.03 0.00 0.16 0.00 0.00 -0.04 0.00 0.01 0.01 5 6 -0.03 0.00 0.16 0.00 0.00 -0.04 0.00 0.01 -0.01 6 1 -0.06 -0.01 0.17 0.08 -0.01 -0.10 0.01 0.02 0.01 7 1 -0.06 0.01 0.17 0.08 0.01 -0.10 -0.01 0.02 -0.01 8 8 0.22 -0.02 -0.16 0.24 -0.07 -0.28 -0.02 0.04 -0.01 9 8 0.23 0.02 -0.16 0.24 0.07 -0.28 0.02 0.04 0.01 10 6 -0.25 0.00 0.10 0.08 0.00 -0.02 0.01 -0.08 0.01 11 6 -0.14 0.01 0.06 0.03 0.00 0.00 0.09 -0.05 -0.01 12 6 -0.14 -0.01 0.06 0.03 0.00 0.00 -0.09 -0.05 0.01 13 6 -0.25 0.00 0.10 0.08 0.00 -0.02 -0.01 -0.08 -0.01 14 1 -0.35 0.00 0.17 0.10 -0.01 -0.04 -0.01 -0.10 0.03 15 1 -0.16 0.01 0.09 0.00 0.01 0.00 0.12 -0.05 0.03 16 1 -0.16 -0.01 0.09 0.00 -0.01 0.00 -0.12 -0.05 -0.03 17 1 -0.35 0.00 0.17 0.10 0.01 -0.04 0.01 -0.10 -0.03 18 6 -0.05 0.00 -0.07 0.01 0.00 0.03 0.13 0.02 -0.13 19 1 0.06 0.00 -0.06 -0.02 0.00 0.03 0.39 -0.14 -0.18 20 1 -0.10 0.00 -0.17 0.02 0.00 0.06 0.11 0.25 -0.37 21 6 -0.05 0.00 -0.07 0.01 0.00 0.03 -0.13 0.02 0.13 22 1 0.06 0.00 -0.06 -0.02 0.00 0.03 -0.39 -0.15 0.18 23 1 -0.10 0.00 -0.17 0.02 0.00 0.06 -0.11 0.25 0.37 7 8 9 A A A Frequencies -- 260.6488 262.9138 405.1744 Red. masses -- 3.6167 3.9811 3.3764 Frc consts -- 0.1448 0.1621 0.3266 IR Inten -- 1.0022 4.2604 0.7883 Raman Activ -- 1.6012 4.9925 12.0071 Depolar (P) -- 0.7500 0.6496 0.4775 Depolar (U) -- 0.8571 0.7876 0.6464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.03 0.06 0.00 0.04 -0.03 0.00 0.05 2 8 0.00 0.04 0.00 0.06 0.00 0.02 0.05 0.00 0.02 3 6 0.04 0.05 0.03 0.06 0.00 0.04 -0.03 0.00 0.05 4 6 -0.03 0.07 0.05 0.04 0.01 0.02 -0.09 -0.01 0.16 5 6 0.03 0.07 -0.05 0.04 -0.01 0.03 -0.09 0.01 0.16 6 1 0.03 0.08 0.02 0.08 0.00 -0.01 -0.11 0.00 0.18 7 1 -0.03 0.08 -0.02 0.08 0.00 -0.01 -0.11 0.00 0.18 8 8 0.06 0.04 0.03 0.10 -0.02 0.07 -0.03 0.02 -0.05 9 8 -0.06 0.04 -0.03 0.10 0.02 0.07 -0.03 -0.02 -0.05 10 6 0.11 -0.01 -0.08 0.06 0.00 -0.15 0.18 0.00 -0.08 11 6 0.19 -0.09 -0.16 -0.08 0.00 -0.10 -0.10 0.02 0.05 12 6 -0.19 -0.09 0.16 -0.08 0.00 -0.10 -0.10 -0.02 0.05 13 6 -0.11 -0.01 0.08 0.06 0.00 -0.15 0.18 0.00 -0.08 14 1 0.21 -0.01 -0.15 0.18 0.00 -0.24 0.34 0.01 -0.21 15 1 0.22 -0.10 -0.24 -0.11 0.00 -0.12 -0.17 0.03 0.09 16 1 -0.22 -0.10 0.23 -0.10 0.00 -0.12 -0.17 -0.03 0.09 17 1 -0.20 -0.01 0.15 0.18 0.00 -0.24 0.34 -0.01 -0.21 18 6 0.00 -0.08 0.06 -0.23 0.00 0.09 0.03 -0.01 -0.11 19 1 -0.26 -0.01 0.07 -0.39 0.00 0.08 0.22 -0.01 -0.10 20 1 0.11 -0.11 0.33 -0.15 0.01 0.26 -0.06 0.01 -0.30 21 6 0.00 -0.08 -0.06 -0.23 0.00 0.09 0.03 0.01 -0.11 22 1 0.25 -0.01 -0.07 -0.40 0.00 0.08 0.22 0.01 -0.10 23 1 -0.11 -0.11 -0.32 -0.14 -0.01 0.26 -0.06 -0.01 -0.30 10 11 12 A A A Frequencies -- 438.4062 492.1033 594.3188 Red. masses -- 9.3406 6.0661 5.4984 Frc consts -- 1.0577 0.8655 1.1443 IR Inten -- 13.0825 1.9514 1.4409 Raman Activ -- 1.2373 9.6691 2.2547 Depolar (P) -- 0.7460 0.7500 0.7500 Depolar (U) -- 0.8545 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.09 0.12 -0.07 -0.16 -0.02 -0.05 -0.03 2 8 0.21 0.00 0.24 0.00 -0.06 0.00 0.00 -0.06 0.00 3 6 0.08 0.02 0.09 -0.12 -0.07 0.16 0.02 -0.05 0.03 4 6 0.18 -0.03 0.08 -0.22 0.04 0.30 0.05 0.06 0.05 5 6 0.18 0.03 0.09 0.22 0.04 -0.30 -0.05 0.06 -0.05 6 1 0.27 0.01 0.07 -0.19 0.20 0.41 0.09 0.16 0.11 7 1 0.27 -0.01 0.07 0.19 0.20 -0.41 -0.09 0.16 -0.11 8 8 -0.25 0.22 -0.25 -0.03 -0.04 -0.14 -0.08 0.00 -0.06 9 8 -0.25 -0.22 -0.25 0.03 -0.04 0.14 0.08 0.00 0.06 10 6 -0.06 0.00 -0.02 -0.07 0.01 0.00 0.06 0.18 0.18 11 6 0.04 0.00 -0.07 0.00 0.01 -0.05 0.11 0.06 0.12 12 6 0.04 0.00 -0.07 0.00 0.01 0.05 -0.11 0.06 -0.12 13 6 -0.06 0.00 -0.02 0.07 0.01 0.00 -0.06 0.18 -0.18 14 1 -0.09 -0.01 0.01 -0.15 0.06 0.02 0.00 0.04 0.31 15 1 0.12 -0.02 -0.12 0.00 0.02 0.00 -0.08 0.08 -0.07 16 1 0.12 0.02 -0.12 0.00 0.02 0.00 0.08 0.08 0.07 17 1 -0.09 0.01 0.01 0.14 0.06 -0.02 0.00 0.04 -0.31 18 6 -0.05 0.00 0.06 -0.03 0.07 -0.02 0.16 -0.20 0.10 19 1 -0.20 0.00 0.06 -0.05 0.06 -0.03 0.20 -0.15 0.13 20 1 0.02 0.00 0.21 -0.03 0.07 -0.01 0.18 -0.13 0.08 21 6 -0.05 0.00 0.06 0.03 0.07 0.02 -0.16 -0.20 -0.10 22 1 -0.20 0.00 0.06 0.05 0.06 0.03 -0.20 -0.15 -0.13 23 1 0.02 0.00 0.21 0.03 0.07 0.01 -0.18 -0.13 -0.08 13 14 15 A A A Frequencies -- 618.4429 636.1567 649.5745 Red. masses -- 2.7263 5.6505 4.4127 Frc consts -- 0.6144 1.3473 1.0970 IR Inten -- 0.1331 0.0796 5.3555 Raman Activ -- 3.7690 13.8125 2.0703 Depolar (P) -- 0.7500 0.2681 0.7500 Depolar (U) -- 0.8571 0.4228 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 -0.04 0.05 0.04 -0.15 -0.09 -0.04 2 8 0.00 -0.04 0.00 0.03 0.00 -0.01 0.00 -0.10 0.00 3 6 0.02 -0.03 0.04 -0.04 -0.05 0.04 0.15 -0.09 0.04 4 6 0.05 0.04 0.03 -0.06 -0.02 0.06 0.19 0.12 -0.01 5 6 -0.05 0.04 -0.03 -0.06 0.02 0.06 -0.19 0.12 0.01 6 1 0.05 0.14 0.11 -0.14 0.01 0.14 0.38 0.28 0.03 7 1 -0.05 0.14 -0.11 -0.14 -0.01 0.14 -0.38 0.28 -0.03 8 8 -0.04 0.01 -0.04 0.00 -0.07 -0.01 -0.13 0.04 -0.08 9 8 0.04 0.01 0.04 0.00 0.07 -0.01 0.13 0.04 0.08 10 6 0.20 -0.02 -0.10 -0.12 0.03 -0.20 -0.12 -0.06 -0.02 11 6 -0.10 0.03 0.06 0.03 0.29 -0.02 0.01 -0.04 -0.08 12 6 0.10 0.03 -0.06 0.03 -0.29 -0.02 -0.01 -0.04 0.08 13 6 -0.20 -0.02 0.10 -0.12 -0.03 -0.20 0.12 -0.06 0.02 14 1 0.48 -0.07 -0.27 -0.04 -0.20 -0.09 -0.25 0.01 0.02 15 1 -0.03 0.02 0.02 0.17 0.27 -0.05 0.02 -0.03 0.03 16 1 0.03 0.02 -0.02 0.17 -0.27 -0.05 -0.02 -0.03 -0.03 17 1 -0.48 -0.07 0.27 -0.04 0.20 -0.09 0.25 0.02 -0.02 18 6 -0.04 -0.01 -0.01 0.16 0.06 0.12 -0.04 0.05 -0.02 19 1 0.14 -0.05 -0.02 -0.09 -0.02 0.08 -0.19 0.07 -0.02 20 1 -0.13 -0.02 -0.21 0.15 -0.11 0.22 0.02 0.02 0.14 21 6 0.04 -0.01 0.02 0.16 -0.06 0.12 0.04 0.05 0.02 22 1 -0.14 -0.05 0.02 -0.09 0.02 0.08 0.19 0.07 0.02 23 1 0.13 -0.02 0.21 0.15 0.11 0.22 -0.02 0.02 -0.14 16 17 18 A A A Frequencies -- 684.5909 799.7373 815.9695 Red. masses -- 10.3714 8.4725 3.2163 Frc consts -- 2.8638 3.1927 1.2617 IR Inten -- 2.7260 15.1005 59.4695 Raman Activ -- 11.0816 0.5322 2.4882 Depolar (P) -- 0.1366 0.7500 0.3540 Depolar (U) -- 0.2404 0.8571 0.5229 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.35 -0.07 0.17 -0.04 0.26 -0.18 -0.04 0.20 2 8 -0.23 0.00 -0.11 0.00 -0.03 0.00 0.05 0.00 -0.13 3 6 0.04 0.35 -0.07 -0.17 -0.04 -0.26 -0.18 0.04 0.20 4 6 0.00 0.05 0.05 -0.13 0.36 -0.14 0.04 0.01 -0.04 5 6 0.00 -0.05 0.05 0.13 0.36 0.14 0.04 -0.01 -0.04 6 1 -0.21 -0.22 -0.07 -0.04 0.31 -0.24 0.42 -0.03 -0.29 7 1 -0.21 0.22 -0.07 0.03 0.31 0.24 0.42 0.03 -0.29 8 8 0.10 0.39 0.07 -0.08 -0.22 -0.01 0.05 0.01 -0.05 9 8 0.10 -0.39 0.07 0.08 -0.22 0.01 0.05 -0.01 -0.05 10 6 -0.02 0.00 -0.06 0.01 -0.03 -0.02 0.04 -0.01 -0.01 11 6 -0.02 0.11 0.01 0.02 0.00 -0.02 -0.01 0.00 0.00 12 6 -0.02 -0.11 0.01 -0.02 0.00 0.02 -0.01 0.00 0.00 13 6 -0.02 0.00 -0.06 -0.01 -0.03 0.02 0.04 0.01 -0.01 14 1 -0.05 -0.07 0.01 0.03 -0.03 -0.04 -0.22 0.04 0.14 15 1 -0.11 0.14 0.11 -0.07 0.02 0.09 -0.23 0.05 0.12 16 1 -0.11 -0.14 0.11 0.07 0.02 -0.09 -0.22 -0.05 0.12 17 1 -0.05 0.07 0.01 -0.03 -0.03 0.03 -0.22 -0.04 0.14 18 6 0.04 0.02 0.03 0.00 0.00 -0.02 0.02 -0.03 0.01 19 1 0.01 -0.02 0.01 -0.05 -0.02 -0.02 -0.02 -0.01 0.02 20 1 0.01 -0.02 0.00 0.03 0.00 0.03 0.03 -0.03 0.04 21 6 0.04 -0.02 0.03 0.00 0.00 0.02 0.02 0.03 0.01 22 1 0.01 0.02 0.01 0.05 -0.02 0.02 -0.02 0.01 0.02 23 1 0.01 0.02 0.00 -0.03 0.00 -0.03 0.03 0.03 0.04 19 20 21 A A A Frequencies -- 831.9941 844.5596 862.1033 Red. masses -- 1.4327 7.7654 3.5177 Frc consts -- 0.5843 3.2634 1.5404 IR Inten -- 20.6775 0.2427 2.7213 Raman Activ -- 8.0181 13.4933 19.8652 Depolar (P) -- 0.2255 0.7500 0.0035 Depolar (U) -- 0.3680 0.8571 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.06 0.34 0.04 -0.32 0.00 0.00 0.00 2 8 0.00 0.00 -0.05 0.00 0.01 0.00 0.01 0.00 0.00 3 6 -0.06 0.02 0.06 -0.34 0.04 0.32 0.00 0.00 0.00 4 6 0.02 -0.03 0.01 0.15 0.02 -0.19 0.00 0.02 -0.01 5 6 0.02 0.03 0.01 -0.15 0.02 0.19 0.00 -0.02 -0.01 6 1 -0.16 -0.01 0.12 0.33 0.05 -0.27 0.23 -0.03 -0.18 7 1 -0.16 0.01 0.12 -0.33 0.05 0.27 0.23 0.03 -0.18 8 8 0.03 0.01 -0.01 0.08 -0.04 -0.09 0.00 0.00 0.00 9 8 0.03 -0.01 -0.01 -0.08 -0.04 0.09 0.00 0.00 0.00 10 6 -0.05 0.02 0.03 0.00 -0.02 -0.02 0.04 0.00 0.07 11 6 0.01 -0.05 -0.01 0.01 -0.01 -0.01 0.08 0.16 0.06 12 6 0.01 0.05 -0.01 -0.01 -0.01 0.01 0.08 -0.16 0.06 13 6 -0.05 -0.02 0.03 0.00 -0.02 0.02 0.04 0.00 0.07 14 1 0.35 -0.02 -0.22 -0.04 0.00 0.00 0.08 -0.09 0.11 15 1 0.41 -0.13 -0.29 0.00 -0.01 -0.01 0.31 0.14 0.13 16 1 0.41 0.13 -0.29 0.00 -0.01 0.00 0.31 -0.14 0.13 17 1 0.35 0.02 -0.22 0.05 0.00 0.00 0.08 0.09 0.11 18 6 0.00 0.02 -0.01 0.03 0.00 0.00 -0.15 0.20 -0.10 19 1 0.00 0.04 0.00 -0.04 0.02 0.01 -0.02 0.16 -0.11 20 1 0.00 0.00 0.01 0.07 0.01 0.08 -0.18 0.21 -0.16 21 6 0.00 -0.02 -0.01 -0.03 0.00 0.00 -0.15 -0.20 -0.10 22 1 0.00 -0.04 0.00 0.04 0.02 -0.01 -0.02 -0.16 -0.11 23 1 0.00 0.00 0.01 -0.07 0.01 -0.08 -0.18 -0.21 -0.16 22 23 24 A A A Frequencies -- 886.8396 932.0893 952.8352 Red. masses -- 1.2233 7.9036 1.7307 Frc consts -- 0.5668 4.0456 0.9258 IR Inten -- 24.1061 1.4366 7.0538 Raman Activ -- 5.7932 5.1559 3.1883 Depolar (P) -- 0.6532 0.6498 0.7500 Depolar (U) -- 0.7903 0.7877 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 -0.07 0.09 -0.01 0.00 0.01 2 8 0.00 0.00 0.00 0.31 0.00 0.26 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 -0.01 0.07 0.09 0.01 0.00 -0.01 4 6 0.00 -0.01 0.00 -0.29 0.02 -0.28 -0.01 -0.02 0.01 5 6 0.00 0.01 0.00 -0.30 -0.02 -0.28 0.01 -0.02 -0.01 6 1 -0.21 0.03 0.15 -0.38 0.18 -0.13 -0.03 -0.02 0.02 7 1 -0.21 -0.03 0.15 -0.38 -0.18 -0.13 0.02 -0.02 -0.02 8 8 0.00 0.00 0.00 0.07 0.09 0.03 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.07 -0.09 0.03 0.00 0.00 0.00 10 6 0.03 0.01 0.01 0.00 0.00 0.00 0.02 -0.03 -0.11 11 6 0.01 -0.01 0.01 0.01 0.00 0.00 -0.02 0.02 -0.02 12 6 0.01 0.01 0.01 0.01 0.00 0.00 0.03 0.02 0.02 13 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.03 0.11 14 1 -0.11 0.06 0.07 0.01 -0.01 0.00 -0.19 0.10 -0.05 15 1 -0.04 0.00 0.08 0.05 -0.01 -0.03 -0.48 0.11 0.29 16 1 -0.04 0.00 0.08 0.05 0.01 -0.03 0.48 0.11 -0.29 17 1 -0.11 -0.06 0.07 0.01 0.01 0.00 0.19 0.10 0.05 18 6 0.02 0.03 -0.08 0.01 0.00 0.01 0.13 0.00 0.03 19 1 -0.35 0.33 0.02 0.09 -0.06 -0.01 -0.02 0.08 0.06 20 1 0.10 -0.24 0.31 -0.02 0.04 -0.09 0.20 0.04 0.18 21 6 0.02 -0.03 -0.08 0.01 0.00 0.01 -0.13 0.00 -0.03 22 1 -0.35 -0.33 0.02 0.09 0.07 -0.01 0.02 0.08 -0.06 23 1 0.10 0.24 0.31 -0.02 -0.04 -0.09 -0.21 0.04 -0.18 25 26 27 A A A Frequencies -- 960.9393 961.9595 1013.9818 Red. masses -- 2.3743 1.2660 7.5607 Frc consts -- 1.2917 0.6903 4.5801 IR Inten -- 0.6202 69.4840 95.6306 Raman Activ -- 3.0412 10.5407 0.2220 Depolar (P) -- 0.7500 0.4153 0.7500 Depolar (U) -- 0.8571 0.5869 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.02 0.00 0.03 0.01 -0.12 0.03 2 8 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.55 0.00 3 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 -0.12 -0.03 4 6 -0.02 -0.01 0.00 0.04 -0.02 0.00 0.15 -0.04 0.12 5 6 0.02 -0.01 0.00 0.03 0.02 0.00 -0.15 -0.05 -0.12 6 1 0.04 -0.06 -0.08 -0.37 0.08 0.32 0.26 0.27 0.34 7 1 -0.04 -0.06 0.08 -0.37 -0.08 0.32 -0.26 0.27 -0.34 8 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 -0.17 0.03 9 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 -0.17 -0.03 10 6 0.04 -0.07 -0.01 0.04 0.01 -0.03 -0.02 -0.01 -0.01 11 6 0.10 0.16 0.01 0.05 0.00 -0.01 0.01 0.03 0.00 12 6 -0.10 0.16 -0.01 0.05 0.00 -0.01 -0.01 0.03 0.00 13 6 -0.04 -0.07 0.01 0.04 -0.01 -0.03 0.02 -0.01 0.01 14 1 -0.12 -0.20 0.21 -0.32 0.06 0.19 -0.02 -0.02 -0.01 15 1 -0.09 0.22 0.31 0.04 0.00 -0.02 0.05 0.03 0.03 16 1 0.09 0.22 -0.31 0.04 0.00 -0.02 -0.05 0.03 -0.03 17 1 0.12 -0.20 -0.21 -0.32 -0.06 0.19 0.02 -0.02 0.01 18 6 -0.08 -0.05 -0.09 -0.05 0.00 0.01 0.00 -0.01 -0.01 19 1 -0.27 -0.21 -0.16 0.09 -0.17 -0.05 -0.06 -0.02 -0.02 20 1 -0.07 -0.17 0.00 -0.03 0.20 -0.12 0.01 -0.04 0.04 21 6 0.08 -0.05 0.09 -0.05 0.00 0.01 0.00 -0.01 0.01 22 1 0.27 -0.21 0.16 0.09 0.17 -0.05 0.06 -0.02 0.02 23 1 0.07 -0.17 0.00 -0.03 -0.20 -0.12 -0.01 -0.04 -0.04 28 29 30 A A A Frequencies -- 1072.4778 1073.5095 1105.4988 Red. masses -- 2.8709 1.5566 2.1437 Frc consts -- 1.9456 1.0569 1.5436 IR Inten -- 9.6719 16.0626 30.9492 Raman Activ -- 8.8630 8.9981 0.0224 Depolar (P) -- 0.2971 0.7500 0.7469 Depolar (U) -- 0.4581 0.8571 0.8551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.05 -0.03 -0.04 0.04 0.03 0.04 2 8 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.01 0.05 -0.03 0.04 -0.04 0.03 -0.04 4 6 0.01 0.01 -0.01 -0.07 0.01 0.01 0.07 -0.02 0.00 5 6 0.01 -0.01 -0.01 0.07 0.01 -0.01 -0.07 -0.02 0.00 6 1 -0.02 0.08 0.07 0.38 -0.15 -0.39 -0.22 0.14 0.30 7 1 -0.02 -0.08 0.07 -0.38 -0.15 0.39 0.22 0.14 -0.30 8 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.05 -0.12 -0.10 0.05 0.03 0.03 0.13 0.05 0.04 11 6 -0.01 -0.14 0.02 0.01 -0.06 -0.02 0.01 -0.11 0.00 12 6 -0.01 0.14 0.02 -0.01 -0.06 0.02 -0.01 -0.11 0.00 13 6 -0.05 0.13 -0.10 -0.05 0.03 -0.03 -0.13 0.05 -0.04 14 1 -0.04 -0.13 -0.13 -0.07 0.03 0.12 -0.32 0.11 0.32 15 1 -0.04 -0.11 0.44 -0.27 -0.01 0.09 -0.21 -0.07 0.07 16 1 -0.04 0.11 0.44 0.28 -0.01 -0.09 0.20 -0.07 -0.07 17 1 -0.04 0.13 -0.13 0.07 0.03 -0.12 0.33 0.11 -0.32 18 6 0.04 0.18 0.05 -0.05 0.03 0.02 -0.06 0.04 -0.07 19 1 0.19 0.24 0.08 0.15 0.03 0.03 -0.10 0.06 -0.07 20 1 0.05 0.25 0.03 -0.10 0.06 -0.12 -0.01 0.06 0.03 21 6 0.04 -0.18 0.05 0.05 0.03 -0.02 0.06 0.04 0.07 22 1 0.19 -0.24 0.08 -0.15 0.03 -0.03 0.10 0.06 0.07 23 1 0.05 -0.25 0.03 0.10 0.06 0.12 0.01 0.06 -0.03 31 32 33 A A A Frequencies -- 1119.9190 1148.3727 1164.4241 Red. masses -- 1.3558 1.5189 1.4042 Frc consts -- 1.0019 1.1802 1.1217 IR Inten -- 5.4703 0.3506 18.3613 Raman Activ -- 1.4159 0.9220 18.1520 Depolar (P) -- 0.1762 0.7499 0.3006 Depolar (U) -- 0.2996 0.8571 0.4623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.02 0.02 0.02 0.05 0.02 0.03 2 8 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.05 0.00 -0.04 3 6 0.00 0.00 0.02 -0.02 0.02 -0.02 0.05 -0.02 0.03 4 6 0.02 0.04 -0.02 0.01 -0.02 0.03 -0.03 0.07 -0.02 5 6 0.02 -0.04 -0.02 -0.01 -0.02 -0.03 -0.03 -0.07 -0.02 6 1 -0.04 0.27 0.21 0.17 0.01 -0.04 0.25 0.54 0.22 7 1 -0.04 -0.27 0.21 -0.17 0.01 0.04 0.25 -0.54 0.22 8 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 9 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 10 6 -0.05 -0.01 0.03 -0.03 0.03 0.08 0.02 0.02 0.01 11 6 0.07 0.02 -0.02 0.00 -0.04 0.00 -0.05 0.01 -0.01 12 6 0.07 -0.02 -0.02 0.00 -0.04 0.00 -0.05 -0.01 -0.01 13 6 -0.05 0.01 0.03 0.03 0.03 -0.08 0.02 -0.02 0.01 14 1 0.33 -0.14 -0.15 0.45 -0.07 -0.18 -0.09 0.10 0.04 15 1 -0.30 0.11 0.29 -0.24 0.01 0.13 0.09 -0.03 -0.20 16 1 -0.30 -0.11 0.29 0.24 0.01 -0.12 0.09 0.03 -0.20 17 1 0.33 0.14 -0.15 -0.45 -0.07 0.18 -0.09 -0.10 0.04 18 6 -0.02 -0.05 -0.02 0.02 0.02 -0.10 0.02 0.03 0.01 19 1 -0.08 -0.12 -0.05 -0.25 0.07 -0.08 0.04 0.07 0.03 20 1 0.02 0.03 0.01 0.14 -0.03 0.20 -0.02 -0.05 -0.01 21 6 -0.02 0.05 -0.02 -0.02 0.02 0.10 0.02 -0.03 0.02 22 1 -0.08 0.12 -0.05 0.25 0.07 0.08 0.04 -0.07 0.03 23 1 0.02 -0.03 0.01 -0.14 -0.03 -0.20 -0.02 0.05 -0.01 34 35 36 A A A Frequencies -- 1167.2145 1181.7684 1185.9612 Red. masses -- 2.4004 1.8475 1.6202 Frc consts -- 1.9268 1.5202 1.3426 IR Inten -- 64.6494 1.5921 1.9296 Raman Activ -- 0.9665 9.7879 1.3216 Depolar (P) -- 0.7497 0.3947 0.7499 Depolar (U) -- 0.8569 0.5660 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.09 0.12 0.01 0.01 0.00 -0.01 -0.01 0.00 2 8 0.00 -0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 3 6 -0.10 0.09 -0.12 0.01 -0.01 0.00 0.01 -0.01 0.00 4 6 0.05 -0.05 0.12 -0.01 0.01 0.00 -0.04 0.01 0.02 5 6 -0.05 -0.05 -0.12 -0.01 -0.01 0.00 0.04 0.01 -0.02 6 1 0.61 0.14 -0.02 0.09 0.10 0.01 0.19 -0.08 -0.18 7 1 -0.60 0.13 0.02 0.09 -0.10 0.01 -0.20 -0.07 0.19 8 8 0.01 0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 -0.03 0.00 -0.11 -0.07 0.06 -0.01 -0.02 11 6 0.01 0.03 -0.01 0.01 0.00 0.08 -0.09 0.01 0.05 12 6 -0.01 0.03 0.01 0.01 0.01 0.08 0.09 0.01 -0.05 13 6 0.00 -0.02 0.03 0.00 0.11 -0.07 -0.06 -0.01 0.02 14 1 -0.11 -0.01 0.04 -0.08 -0.37 0.15 -0.23 0.03 0.16 15 1 0.06 0.02 -0.05 0.43 -0.07 0.11 0.32 -0.08 -0.24 16 1 -0.05 0.02 0.05 0.42 0.07 0.11 -0.32 -0.08 0.24 17 1 0.11 -0.01 -0.04 -0.08 0.37 0.15 0.23 0.03 -0.16 18 6 -0.02 -0.01 0.05 -0.03 -0.11 -0.03 0.07 0.00 -0.08 19 1 0.14 -0.03 0.04 -0.07 -0.08 -0.02 -0.23 0.11 -0.04 20 1 -0.07 0.01 -0.08 -0.09 -0.25 -0.04 0.16 -0.09 0.21 21 6 0.02 -0.01 -0.05 -0.03 0.11 -0.03 -0.07 0.00 0.08 22 1 -0.14 -0.04 -0.04 -0.07 0.08 -0.02 0.23 0.11 0.04 23 1 0.07 0.01 0.08 -0.09 0.25 -0.04 -0.16 -0.10 -0.21 37 38 39 A A A Frequencies -- 1301.8011 1310.4993 1324.8985 Red. masses -- 1.2276 2.4296 1.4245 Frc consts -- 1.2257 2.4584 1.4733 IR Inten -- 1.7927 235.0268 84.3199 Raman Activ -- 12.0505 49.6714 2.6884 Depolar (P) -- 0.7500 0.2578 0.2463 Depolar (U) -- 0.8571 0.4099 0.3952 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.14 0.07 0.12 -0.08 -0.04 -0.08 2 8 0.00 0.00 0.00 -0.09 0.00 -0.08 0.05 0.00 0.05 3 6 0.00 0.00 0.00 0.14 -0.07 0.12 -0.08 0.04 -0.08 4 6 0.01 0.00 0.00 -0.07 -0.05 -0.03 0.02 0.02 0.03 5 6 -0.01 0.00 0.00 -0.07 0.05 -0.03 0.02 -0.02 0.03 6 1 -0.05 0.01 0.03 -0.02 -0.18 -0.16 0.14 0.14 0.06 7 1 0.05 0.01 -0.03 -0.02 0.18 -0.16 0.14 -0.14 0.06 8 8 0.00 0.00 0.00 -0.02 0.03 -0.02 0.01 -0.01 0.01 9 8 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.01 0.01 0.01 10 6 0.01 -0.04 0.03 -0.02 0.04 -0.02 0.00 0.02 -0.01 11 6 -0.03 0.04 -0.06 0.02 -0.01 0.03 -0.01 0.00 0.01 12 6 0.03 0.04 0.06 0.02 0.01 0.03 -0.01 0.00 0.01 13 6 -0.01 -0.04 -0.03 -0.02 -0.04 -0.02 0.00 -0.02 -0.01 14 1 0.07 -0.35 0.21 -0.06 0.37 -0.22 -0.09 0.38 -0.20 15 1 -0.29 0.06 -0.46 0.18 -0.02 0.31 0.26 -0.02 0.29 16 1 0.29 0.06 0.46 0.18 0.02 0.31 0.26 0.02 0.29 17 1 -0.07 -0.35 -0.21 -0.06 -0.37 -0.22 -0.09 -0.39 -0.20 18 6 0.01 0.01 0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 19 1 0.02 0.04 0.02 -0.11 -0.19 -0.08 -0.14 -0.25 -0.10 20 1 0.03 0.09 0.00 0.05 0.05 0.04 0.02 -0.02 0.03 21 6 -0.01 0.01 -0.01 0.00 0.02 -0.01 0.01 0.00 0.00 22 1 -0.02 0.03 -0.02 -0.11 0.19 -0.08 -0.14 0.25 -0.10 23 1 -0.03 0.09 0.00 0.05 -0.05 0.04 0.02 0.02 0.03 40 41 42 A A A Frequencies -- 1381.9476 1411.5891 1430.0338 Red. masses -- 1.1093 1.7971 1.0827 Frc consts -- 1.2482 2.1097 1.3045 IR Inten -- 4.0223 17.9478 1.2364 Raman Activ -- 10.0053 39.7155 5.5587 Depolar (P) -- 0.6899 0.2819 0.7500 Depolar (U) -- 0.8165 0.4398 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 4 6 -0.02 -0.01 0.01 -0.02 -0.03 0.02 0.00 0.01 0.01 5 6 -0.02 0.01 0.01 -0.02 0.03 0.02 0.00 0.01 -0.01 6 1 0.09 0.04 -0.01 0.18 0.10 0.02 0.00 -0.06 -0.04 7 1 0.09 -0.04 -0.01 0.18 -0.10 0.02 0.00 -0.06 0.04 8 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.01 -0.01 0.00 -0.04 0.07 -0.07 0.01 0.00 0.01 11 6 -0.03 -0.01 0.03 0.08 0.00 0.07 -0.02 0.00 0.02 12 6 -0.03 0.01 0.03 0.08 0.00 0.07 0.02 0.00 -0.02 13 6 0.01 0.01 0.00 -0.04 -0.07 -0.07 -0.01 0.00 -0.01 14 1 0.02 -0.16 0.09 -0.05 0.13 -0.10 0.00 0.03 -0.01 15 1 -0.01 -0.03 -0.14 -0.02 0.00 -0.04 0.03 -0.01 0.01 16 1 -0.01 0.03 -0.14 -0.02 0.00 -0.04 -0.03 -0.01 -0.01 17 1 0.02 0.16 0.09 -0.05 -0.13 -0.10 0.00 0.03 0.01 18 6 0.02 0.00 -0.04 -0.05 -0.09 -0.02 -0.03 0.00 0.04 19 1 -0.18 -0.22 -0.13 0.26 0.44 0.19 -0.13 -0.45 -0.13 20 1 0.30 0.43 0.23 0.12 0.25 0.09 0.18 0.45 0.12 21 6 0.02 0.00 -0.04 -0.05 0.09 -0.02 0.03 0.00 -0.04 22 1 -0.18 0.22 -0.13 0.26 -0.44 0.19 0.13 -0.45 0.13 23 1 0.30 -0.43 0.23 0.12 -0.25 0.09 -0.18 0.45 -0.12 43 44 45 A A A Frequencies -- 1456.9633 1517.2707 1533.1728 Red. masses -- 1.6115 1.3735 1.4123 Frc consts -- 2.0155 1.8629 1.9560 IR Inten -- 0.0003 5.6846 2.7743 Raman Activ -- 0.5609 0.2045 0.5697 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 -0.07 -0.10 0.01 0.00 0.01 0.01 0.00 0.01 5 6 0.10 -0.07 0.10 -0.01 0.00 -0.01 -0.01 0.00 -0.01 6 1 0.26 0.58 0.24 -0.01 -0.02 -0.01 -0.02 -0.02 0.00 7 1 -0.26 0.58 -0.24 0.01 -0.02 0.01 0.02 -0.02 0.00 8 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.06 -0.01 11 6 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.07 -0.02 -0.08 12 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.07 -0.02 0.08 13 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.06 0.01 14 1 0.01 -0.02 0.01 -0.02 0.11 -0.04 0.09 -0.42 0.26 15 1 0.02 0.00 0.00 -0.09 -0.02 -0.11 0.25 -0.03 0.39 16 1 -0.02 0.00 0.00 0.09 -0.02 0.11 -0.25 -0.03 -0.39 17 1 -0.01 -0.02 -0.01 0.02 0.11 0.04 -0.09 -0.42 -0.26 18 6 0.01 0.01 0.01 0.07 0.09 0.05 0.04 0.01 0.03 19 1 -0.03 -0.08 -0.03 -0.21 -0.40 -0.15 -0.03 -0.07 0.00 20 1 0.02 0.03 0.01 -0.20 -0.41 -0.14 -0.03 -0.06 -0.05 21 6 -0.01 0.01 -0.01 -0.07 0.09 -0.05 -0.04 0.01 -0.03 22 1 0.03 -0.08 0.03 0.21 -0.40 0.15 0.03 -0.07 0.00 23 1 -0.02 0.03 -0.01 0.20 -0.41 0.14 0.03 -0.06 0.05 46 47 48 A A A Frequencies -- 1549.2184 1606.5928 1653.2143 Red. masses -- 2.4007 1.7326 1.1184 Frc consts -- 3.3947 2.6349 1.8009 IR Inten -- 40.8626 5.1450 7.5810 Raman Activ -- 84.6427 2.3674 19.2143 Depolar (P) -- 0.3086 0.7369 0.7500 Depolar (U) -- 0.4717 0.8485 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.19 -0.01 0.01 0.06 0.00 0.00 0.00 0.00 5 6 0.04 -0.19 -0.01 0.01 -0.06 0.00 0.00 0.00 0.00 6 1 -0.32 -0.15 -0.13 -0.04 -0.03 -0.05 -0.01 0.00 0.00 7 1 -0.32 0.15 -0.13 -0.04 0.03 -0.05 0.01 0.00 0.00 8 8 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.01 -0.08 0.04 -0.02 -0.09 -0.03 -0.01 0.02 -0.03 11 6 -0.06 0.06 -0.03 0.07 0.00 0.11 0.00 -0.01 0.02 12 6 -0.06 -0.06 -0.03 0.07 0.00 0.11 0.00 -0.01 -0.02 13 6 0.01 0.08 0.04 -0.02 0.09 -0.03 0.01 0.02 0.03 14 1 -0.02 0.18 -0.12 -0.10 0.25 -0.24 0.01 -0.10 0.03 15 1 0.21 0.04 0.07 -0.28 0.00 -0.44 -0.02 -0.01 -0.03 16 1 0.21 -0.04 0.07 -0.28 0.00 -0.44 0.02 -0.01 0.03 17 1 -0.02 -0.18 -0.12 -0.10 -0.26 -0.24 -0.01 -0.09 -0.03 18 6 0.00 -0.07 -0.01 -0.01 0.03 -0.01 -0.04 0.04 -0.03 19 1 0.08 0.24 0.11 -0.09 -0.15 -0.09 0.44 -0.21 -0.08 20 1 0.17 0.31 0.07 -0.07 -0.11 -0.02 0.10 -0.24 0.42 21 6 0.00 0.07 -0.01 -0.01 -0.03 -0.01 0.03 0.04 0.03 22 1 0.08 -0.24 0.11 -0.09 0.15 -0.09 -0.44 -0.21 0.08 23 1 0.17 -0.31 0.07 -0.07 0.11 -0.02 -0.10 -0.24 -0.42 49 50 51 A A A Frequencies -- 1661.3739 1685.1856 1721.6276 Red. masses -- 2.7400 1.2830 2.9324 Frc consts -- 4.4560 2.1467 5.1209 IR Inten -- 12.7882 4.9386 12.9259 Raman Activ -- 16.7660 18.4888 7.8249 Depolar (P) -- 0.5649 0.6605 0.7500 Depolar (U) -- 0.7220 0.7955 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.17 0.01 0.00 0.05 0.01 0.01 0.00 0.00 5 6 0.01 -0.17 0.01 0.00 -0.05 0.01 -0.01 0.00 0.00 6 1 -0.12 -0.07 -0.15 -0.01 -0.01 -0.05 -0.03 0.00 0.02 7 1 -0.12 0.07 -0.15 -0.01 0.01 -0.05 0.03 0.00 -0.02 8 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.18 -0.07 -0.01 0.07 -0.03 0.08 -0.11 0.17 11 6 0.02 -0.07 0.05 0.02 -0.03 0.03 -0.09 0.07 -0.16 12 6 0.02 0.07 0.05 0.02 0.03 0.03 0.09 0.07 0.16 13 6 -0.02 -0.18 -0.07 -0.01 -0.07 -0.03 -0.08 -0.11 -0.18 14 1 0.05 -0.23 0.17 0.01 -0.08 0.06 -0.01 0.46 -0.13 15 1 0.00 -0.07 0.07 0.00 -0.04 0.01 0.16 0.09 0.20 16 1 0.00 0.07 0.07 0.00 0.04 0.01 -0.16 0.09 -0.20 17 1 0.05 0.23 0.17 0.01 0.08 0.06 0.01 0.46 0.13 18 6 -0.03 0.05 -0.02 0.04 -0.01 0.03 0.00 -0.01 0.01 19 1 0.26 -0.24 -0.10 -0.47 0.15 0.05 0.27 0.00 0.03 20 1 0.03 -0.25 0.29 -0.12 0.18 -0.42 0.06 -0.06 0.17 21 6 -0.03 -0.05 -0.02 0.04 0.01 0.03 0.00 -0.01 -0.01 22 1 0.26 0.24 -0.10 -0.47 -0.15 0.05 -0.27 0.00 -0.03 23 1 0.03 0.25 0.29 -0.12 -0.18 -0.42 -0.06 -0.06 -0.17 52 53 54 A A A Frequencies -- 1980.1884 2064.7249 3203.9638 Red. masses -- 12.7503 12.3292 1.0681 Frc consts -- 29.4568 30.9678 6.4599 IR Inten -- 655.9722 253.2330 14.9393 Raman Activ -- 21.6806 81.6518 53.2429 Depolar (P) -- 0.7500 0.1510 0.7500 Depolar (U) -- 0.8571 0.2623 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.51 -0.15 -0.20 0.54 -0.12 0.00 0.00 0.00 2 8 0.00 -0.02 0.00 0.02 0.00 0.02 0.00 0.00 0.00 3 6 0.24 0.51 0.15 -0.20 -0.54 -0.12 0.00 0.00 0.00 4 6 -0.02 -0.06 -0.02 0.04 0.05 0.02 0.00 0.00 0.00 5 6 0.02 -0.06 0.02 0.04 -0.05 0.02 0.00 0.00 0.00 6 1 0.06 0.09 0.05 -0.08 -0.13 -0.03 0.00 0.00 0.00 7 1 -0.06 0.09 -0.05 -0.08 0.13 -0.03 0.00 0.00 0.00 8 8 -0.14 -0.34 -0.08 0.12 0.31 0.07 0.00 0.00 0.00 9 8 0.14 -0.34 0.08 0.12 -0.31 0.07 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 11 6 -0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 12 6 0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 15 1 0.05 0.00 0.00 -0.04 -0.01 0.00 0.00 0.02 0.00 16 1 -0.05 0.00 0.00 -0.04 0.01 0.00 0.00 0.02 0.00 17 1 -0.01 0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.01 19 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.06 0.19 20 1 0.01 0.01 0.01 -0.01 -0.02 0.00 0.58 -0.20 -0.28 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 -0.01 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.06 -0.19 23 1 -0.01 0.01 -0.01 -0.01 0.02 0.00 -0.58 -0.20 0.28 55 56 57 A A A Frequencies -- 3223.0897 3245.7010 3268.0767 Red. masses -- 1.0643 1.0942 1.0987 Frc consts -- 6.5139 6.7913 6.9138 IR Inten -- 28.1761 8.4992 26.9952 Raman Activ -- 207.1693 32.5717 78.9912 Depolar (P) -- 0.1380 0.7500 0.7168 Depolar (U) -- 0.2425 0.8571 0.8351 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 8 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 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 7 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 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 1 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 16 1 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.03 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.04 -0.02 0.00 0.02 0.01 -0.06 -0.02 -0.01 0.06 19 1 0.03 0.09 -0.26 -0.03 -0.24 0.64 0.03 0.23 -0.61 20 1 -0.55 0.19 0.27 -0.16 0.06 0.06 0.23 -0.09 -0.10 21 6 0.04 0.03 0.00 -0.02 0.01 0.06 -0.02 0.01 0.06 22 1 0.03 -0.09 -0.26 0.03 -0.24 -0.64 0.03 -0.23 -0.61 23 1 -0.56 -0.19 0.27 0.16 0.06 -0.06 0.23 0.09 -0.10 58 59 60 A A A Frequencies -- 3351.6143 3355.8502 3369.9461 Red. masses -- 1.0867 1.0884 1.0930 Frc consts -- 7.1925 7.2219 7.3132 IR Inten -- 0.6027 0.6187 5.4172 Raman Activ -- 18.0520 98.1650 28.4953 Depolar (P) -- 0.7500 0.5644 0.7500 Depolar (U) -- 0.8571 0.7216 0.8571 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 8 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 1 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 7 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.01 0.01 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.02 0.03 0.01 0.01 0.02 0.02 0.02 0.04 11 6 -0.01 -0.05 0.00 -0.01 -0.06 0.01 0.00 0.04 -0.01 12 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 0.04 0.01 13 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 -0.02 0.02 -0.04 14 1 -0.22 -0.21 -0.31 -0.14 -0.14 -0.19 -0.28 -0.27 -0.40 15 1 0.08 0.54 -0.04 0.10 0.64 -0.05 -0.06 -0.43 0.04 16 1 -0.08 0.55 0.04 0.10 -0.64 -0.05 0.06 -0.43 -0.04 17 1 0.22 -0.22 0.31 -0.14 0.14 -0.19 0.28 -0.27 0.40 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 20 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3384.8061 3454.7695 3473.1441 Red. masses -- 1.0979 1.0907 1.1004 Frc consts -- 7.4109 7.6697 7.8206 IR Inten -- 3.2198 0.5719 2.0959 Raman Activ -- 150.2085 43.0163 76.3453 Depolar (P) -- 0.1576 0.7500 0.1333 Depolar (U) -- 0.2723 0.8571 0.2353 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 8 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 -0.03 0.04 -0.04 -0.02 0.04 -0.04 5 6 0.00 0.00 0.00 0.03 0.04 0.04 -0.02 -0.04 -0.04 6 1 0.00 0.00 0.00 0.28 -0.42 0.49 0.28 -0.43 0.49 7 1 0.00 0.00 0.00 -0.28 -0.42 -0.49 0.27 0.42 0.49 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.33 0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 0.27 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 16 1 0.04 -0.27 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 17 1 0.33 -0.32 0.46 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 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 23 1 -0.01 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 8 and mass 15.99491 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1459.426682016.770602683.83364 X 0.99983 -0.00001 0.01855 Y 0.00001 1.00000 0.00000 Z -0.01855 0.00000 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05935 0.04295 0.03227 Rotational constants (GHZ): 1.23661 0.89487 0.67245 1 imaginary frequencies ignored. Zero-point vibrational energy 513182.1 (Joules/Mol) 122.65347 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.54 204.31 219.33 275.76 288.44 (Kelvin) 375.01 378.27 582.95 630.77 708.03 855.09 889.80 915.29 934.59 984.97 1150.64 1174.00 1197.05 1215.13 1240.37 1275.96 1341.07 1370.92 1382.58 1384.04 1458.89 1543.05 1544.54 1590.56 1611.31 1652.25 1675.34 1679.36 1700.30 1706.33 1873.00 1885.51 1906.23 1988.31 2030.96 2057.50 2096.24 2183.01 2205.89 2228.98 2311.53 2378.60 2390.34 2424.60 2477.04 2849.05 2970.67 4609.78 4637.30 4669.83 4702.03 4822.22 4828.31 4848.59 4869.97 4970.64 4997.07 Zero-point correction= 0.195461 (Hartree/Particle) Thermal correction to Energy= 0.204887 Thermal correction to Enthalpy= 0.205832 Thermal correction to Gibbs Free Energy= 0.160232 Sum of electronic and zero-point Energies= -605.414907 Sum of electronic and thermal Energies= -605.405481 Sum of electronic and thermal Enthalpies= -605.404537 Sum of electronic and thermal Free Energies= -605.450137 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.569 36.966 95.973 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.447 Vibrational 126.791 31.005 24.088 Vibration 1 0.597 1.971 4.299 Vibration 2 0.615 1.911 2.777 Vibration 3 0.619 1.900 2.642 Vibration 4 0.634 1.851 2.212 Vibration 5 0.638 1.839 2.129 Vibration 6 0.669 1.745 1.657 Vibration 7 0.670 1.741 1.642 Vibration 8 0.770 1.459 0.944 Vibration 9 0.799 1.386 0.832 Vibration 10 0.848 1.268 0.678 Vibration 11 0.952 1.044 0.460 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.198955D-73 -73.701245 -169.703387 Total V=0 0.160053D+17 16.204263 37.311695 Vib (Bot) 0.211737D-87 -87.674204 -201.877315 Vib (Bot) 1 0.317421D+01 0.501636 1.155059 Vib (Bot) 2 0.143115D+01 0.155686 0.358479 Vib (Bot) 3 0.132918D+01 0.123583 0.284561 Vib (Bot) 4 0.104359D+01 0.018531 0.042668 Vib (Bot) 5 0.994441D+00 -0.002421 -0.005575 Vib (Bot) 6 0.744948D+00 -0.127874 -0.294441 Vib (Bot) 7 0.737702D+00 -0.132119 -0.304215 Vib (Bot) 8 0.438228D+00 -0.358300 -0.825016 Vib (Bot) 9 0.394817D+00 -0.403604 -0.929333 Vib (Bot) 10 0.336314D+00 -0.473255 -1.089709 Vib (Bot) 11 0.252712D+00 -0.597374 -1.375504 Vib (Bot) 12 0.236854D+00 -0.625518 -1.440309 Vib (V=0) 0.170335D+03 2.231304 5.137767 Vib (V=0) 1 0.371335D+01 0.569766 1.311934 Vib (V=0) 2 0.201598D+01 0.304486 0.701105 Vib (V=0) 3 0.192011D+01 0.283326 0.652383 Vib (V=0) 4 0.165719D+01 0.219372 0.505122 Vib (V=0) 5 0.161306D+01 0.207652 0.478136 Vib (V=0) 6 0.139719D+01 0.145255 0.334462 Vib (V=0) 7 0.139118D+01 0.143384 0.330153 Vib (V=0) 8 0.116486D+01 0.066275 0.152604 Vib (V=0) 9 0.113709D+01 0.055794 0.128470 Vib (V=0) 10 0.110258D+01 0.042412 0.097656 Vib (V=0) 11 0.106024D+01 0.025402 0.058491 Vib (V=0) 12 0.105326D+01 0.022537 0.051893 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100611D+07 6.002644 13.821598 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003837 -0.000027889 -0.000002130 2 8 0.000018419 -0.000004845 -0.000014949 3 6 -0.000003539 0.000014828 0.000031937 4 6 0.000001679 -0.000023330 0.000002902 5 6 -0.000045455 0.000025699 -0.000021838 6 1 0.000021619 0.000013804 -0.000002995 7 1 0.000019584 -0.000009480 0.000006160 8 8 -0.000000690 -0.000007781 -0.000002429 9 8 0.000000677 0.000017396 0.000005762 10 6 0.000020885 0.000003529 -0.000051600 11 6 -0.000015924 0.000028201 0.000060712 12 6 0.000040213 0.000007718 0.000019914 13 6 -0.000019410 -0.000040873 -0.000004098 14 1 0.000000592 -0.000005378 -0.000006933 15 1 -0.000013135 0.000002608 -0.000001976 16 1 -0.000007526 -0.000004229 -0.000013734 17 1 0.000002332 0.000000026 -0.000000454 18 6 -0.000007106 0.000006182 0.000000585 19 1 -0.000004182 0.000002872 0.000000200 20 1 -0.000001269 0.000000491 -0.000000658 21 6 -0.000010853 0.000000615 -0.000005955 22 1 0.000000873 -0.000002165 0.000002508 23 1 -0.000001619 0.000002004 -0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060712 RMS 0.000017354 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062809 RMS 0.000007634 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 --- -0.04461 0.00129 0.00504 0.01156 0.01174 Eigenvalues --- 0.01632 0.01663 0.01885 0.02216 0.02233 Eigenvalues --- 0.02454 0.02957 0.03227 0.03448 0.03619 Eigenvalues --- 0.04164 0.04582 0.04721 0.05129 0.05256 Eigenvalues --- 0.05528 0.05557 0.05757 0.06083 0.07548 Eigenvalues --- 0.07938 0.08307 0.08831 0.09370 0.09999 Eigenvalues --- 0.10966 0.12726 0.13406 0.14086 0.14243 Eigenvalues --- 0.16531 0.16919 0.21273 0.21465 0.24797 Eigenvalues --- 0.26530 0.27399 0.28108 0.29874 0.31415 Eigenvalues --- 0.35917 0.36256 0.36335 0.36852 0.37316 Eigenvalues --- 0.37695 0.38022 0.39790 0.39812 0.40094 Eigenvalues --- 0.40136 0.42117 0.42282 0.47673 0.48385 Eigenvalues --- 0.51519 1.01402 1.02680 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D20 D67 1 -0.56117 -0.56113 0.14147 -0.14143 -0.13365 D46 R13 R7 D72 D59 1 0.13363 -0.12684 0.12624 0.12575 -0.12572 Angle between quadratic step and forces= 62.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014912 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63448 -0.00001 0.00000 0.00001 0.00001 2.63450 R2 2.79835 -0.00001 0.00000 -0.00009 -0.00009 2.79825 R3 2.25203 0.00002 0.00000 0.00002 0.00002 2.25205 R4 2.63458 -0.00002 0.00000 -0.00008 -0.00008 2.63450 R5 2.79820 0.00001 0.00000 0.00005 0.00005 2.79825 R6 2.25204 0.00001 0.00000 0.00001 0.00001 2.25205 R7 2.58919 0.00000 0.00000 0.00006 0.00006 2.58926 R8 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 R9 4.21688 -0.00002 0.00000 -0.00093 -0.00093 4.21595 R10 2.01273 0.00000 0.00000 -0.00002 -0.00002 2.01271 R11 4.21562 0.00000 0.00000 0.00033 0.00033 4.21595 R12 2.59040 -0.00006 0.00000 -0.00006 -0.00006 2.59034 R13 2.63853 -0.00002 0.00000 -0.00011 -0.00011 2.63842 R14 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R15 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R16 2.86803 0.00000 0.00000 0.00001 0.00001 2.86804 R17 2.59031 0.00001 0.00000 0.00003 0.00003 2.59034 R18 2.02962 0.00000 0.00000 -0.00001 -0.00001 2.02961 R19 2.86809 -0.00002 0.00000 -0.00005 -0.00005 2.86804 R20 2.02615 0.00000 0.00000 -0.00001 -0.00001 2.02614 R21 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R22 2.05032 0.00000 0.00000 -0.00001 -0.00001 2.05031 R23 2.94832 -0.00001 0.00000 -0.00001 -0.00001 2.94830 R24 2.04408 0.00000 0.00000 -0.00001 -0.00001 2.04407 R25 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 A1 1.85214 0.00000 0.00000 -0.00002 -0.00002 1.85212 A2 2.13851 0.00000 0.00000 -0.00002 -0.00002 2.13850 A3 2.29248 0.00000 0.00000 0.00003 0.00003 2.29252 A4 1.93219 0.00001 0.00000 0.00005 0.00005 1.93225 A5 1.85215 -0.00001 0.00000 -0.00003 -0.00003 1.85212 A6 2.13845 0.00001 0.00000 0.00005 0.00005 2.13850 A7 2.29254 0.00000 0.00000 -0.00002 -0.00002 2.29252 A8 1.88801 0.00000 0.00000 -0.00004 -0.00004 1.88798 A9 2.10287 0.00001 0.00000 0.00019 0.00019 2.10306 A10 1.64769 -0.00001 0.00000 -0.00006 -0.00006 1.64762 A11 2.21573 -0.00001 0.00000 -0.00020 -0.00020 2.21554 A12 1.87804 0.00001 0.00000 0.00018 0.00018 1.87822 A13 1.55879 0.00000 0.00000 0.00001 0.00001 1.55880 A14 1.88795 0.00000 0.00000 0.00003 0.00003 1.88798 A15 2.10286 0.00001 0.00000 0.00021 0.00021 2.10306 A16 1.64771 0.00000 0.00000 -0.00009 -0.00009 1.64762 A17 2.21559 0.00000 0.00000 -0.00005 -0.00005 2.21554 A18 1.87840 -0.00001 0.00000 -0.00018 -0.00018 1.87822 A19 1.55894 0.00000 0.00000 -0.00013 -0.00013 1.55880 A20 2.07489 0.00001 0.00000 0.00000 0.00000 2.07489 A21 2.09497 -0.00001 0.00000 -0.00007 -0.00007 2.09490 A22 2.08566 0.00000 0.00000 0.00004 0.00004 2.08570 A23 1.70894 0.00000 0.00000 0.00017 0.00017 1.70911 A24 1.71737 -0.00001 0.00000 -0.00018 -0.00018 1.71718 A25 1.63874 0.00000 0.00000 0.00006 0.00006 1.63880 A26 2.07998 0.00000 0.00000 -0.00003 -0.00003 2.07995 A27 2.09682 0.00000 0.00000 -0.00003 -0.00003 2.09679 A28 2.03515 0.00000 0.00000 0.00004 0.00004 2.03519 A29 1.70919 -0.00001 0.00000 -0.00008 -0.00008 1.70911 A30 1.71734 -0.00001 0.00000 -0.00016 -0.00016 1.71718 A31 1.63889 0.00000 0.00000 -0.00009 -0.00009 1.63880 A32 2.07987 0.00001 0.00000 0.00008 0.00008 2.07995 A33 2.09675 0.00000 0.00000 0.00004 0.00004 2.09679 A34 2.03517 0.00000 0.00000 0.00002 0.00002 2.03519 A35 2.07490 0.00000 0.00000 0.00000 0.00000 2.07489 A36 2.08567 0.00000 0.00000 0.00003 0.00003 2.08570 A37 2.09491 0.00000 0.00000 -0.00001 -0.00001 2.09490 A38 1.93123 0.00000 0.00000 -0.00001 -0.00001 1.93122 A39 1.86466 0.00000 0.00000 0.00003 0.00003 1.86469 A40 1.96302 0.00001 0.00000 -0.00002 -0.00002 1.96300 A41 1.86321 0.00000 0.00000 0.00002 0.00002 1.86323 A42 1.93867 0.00000 0.00000 -0.00003 -0.00003 1.93864 A43 1.89846 0.00000 0.00000 0.00001 0.00001 1.89847 A44 1.96302 -0.00001 0.00000 -0.00002 -0.00002 1.96300 A45 1.93121 0.00000 0.00000 0.00001 0.00001 1.93122 A46 1.86469 0.00000 0.00000 0.00001 0.00001 1.86469 A47 1.93864 0.00000 0.00000 0.00000 0.00000 1.93864 A48 1.89846 0.00000 0.00000 0.00001 0.00001 1.89847 A49 1.86325 0.00000 0.00000 -0.00001 -0.00001 1.86323 D1 -0.14660 0.00000 0.00000 0.00005 0.00005 -0.14655 D2 3.00444 0.00001 0.00000 0.00013 0.00013 3.00456 D3 0.08762 0.00000 0.00000 -0.00014 -0.00014 0.08749 D4 2.84551 0.00001 0.00000 0.00027 0.00027 2.84578 D5 -1.83531 0.00001 0.00000 0.00009 0.00009 -1.83523 D6 -3.06458 -0.00001 0.00000 -0.00022 -0.00022 -3.06480 D7 -0.30670 0.00000 0.00000 0.00019 0.00019 -0.30651 D8 1.29567 0.00000 0.00000 0.00000 0.00000 1.29567 D9 0.14651 0.00000 0.00000 0.00004 0.00004 0.14655 D10 -3.00455 0.00000 0.00000 -0.00001 -0.00001 -3.00456 D11 -0.08736 0.00000 0.00000 -0.00012 -0.00012 -0.08749 D12 -2.84581 0.00000 0.00000 0.00003 0.00003 -2.84578 D13 1.83519 0.00000 0.00000 0.00004 0.00004 1.83523 D14 3.06487 0.00000 0.00000 -0.00006 -0.00006 3.06480 D15 0.30642 0.00000 0.00000 0.00009 0.00009 0.30651 D16 -1.29576 0.00000 0.00000 0.00010 0.00010 -1.29567 D17 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D18 -2.72624 -0.00001 0.00000 -0.00036 -0.00036 -2.72660 D19 1.76091 -0.00001 0.00000 0.00000 0.00000 1.76091 D20 2.72650 0.00001 0.00000 0.00010 0.00010 2.72660 D21 0.00042 0.00000 0.00000 -0.00042 -0.00042 0.00000 D22 -1.79562 0.00000 0.00000 -0.00006 -0.00006 -1.79567 D23 -1.76108 0.00001 0.00000 0.00017 0.00017 -1.76091 D24 1.79602 0.00000 0.00000 -0.00035 -0.00035 1.79567 D25 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 D26 -0.94979 0.00000 0.00000 0.00001 0.00001 -0.94978 D27 1.16554 0.00000 0.00000 -0.00003 -0.00003 1.16551 D28 -3.06458 0.00000 0.00000 0.00000 0.00000 -3.06459 D29 0.98142 0.00000 0.00000 -0.00002 -0.00002 0.98140 D30 3.09675 0.00000 0.00000 -0.00006 -0.00006 3.09669 D31 -1.13337 0.00000 0.00000 -0.00003 -0.00003 -1.13340 D32 -3.05338 -0.00001 0.00000 -0.00018 -0.00018 -3.05356 D33 -0.93805 -0.00001 0.00000 -0.00022 -0.00022 -0.93827 D34 1.11501 -0.00001 0.00000 -0.00019 -0.00019 1.11482 D35 0.94980 0.00000 0.00000 -0.00002 -0.00002 0.94978 D36 -1.16546 0.00000 0.00000 -0.00004 -0.00004 -1.16551 D37 3.06460 0.00000 0.00000 -0.00002 -0.00002 3.06459 D38 -0.98142 0.00001 0.00000 0.00002 0.00002 -0.98140 D39 -3.09669 0.00000 0.00000 0.00000 0.00000 -3.09669 D40 1.13338 0.00000 0.00000 0.00002 0.00002 1.13340 D41 3.05339 0.00001 0.00000 0.00017 0.00017 3.05356 D42 0.93812 0.00000 0.00000 0.00015 0.00015 0.93827 D43 -1.11500 0.00001 0.00000 0.00018 0.00018 -1.11482 D44 -1.13107 0.00000 0.00000 0.00002 0.00002 -1.13105 D45 -2.95093 0.00000 0.00000 0.00014 0.00014 -2.95078 D46 0.60040 0.00000 0.00000 0.00018 0.00018 0.60058 D47 1.75882 0.00000 0.00000 -0.00010 -0.00010 1.75872 D48 -0.06104 0.00000 0.00000 0.00002 0.00002 -0.06102 D49 -2.79290 0.00000 0.00000 0.00006 0.00006 -2.79284 D50 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D51 2.89122 0.00000 0.00000 -0.00011 -0.00011 2.89112 D52 -2.89107 0.00000 0.00000 -0.00004 -0.00004 -2.89112 D53 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D54 -0.97322 0.00000 0.00000 0.00015 0.00015 -0.97307 D55 -2.99508 0.00000 0.00000 0.00011 0.00011 -2.99497 D56 1.20630 0.00001 0.00000 0.00009 0.00009 1.20639 D57 -2.74447 0.00000 0.00000 -0.00007 -0.00007 -2.74455 D58 1.51686 0.00000 0.00000 -0.00011 -0.00011 1.51675 D59 -0.56495 0.00000 0.00000 -0.00013 -0.00013 -0.56509 D60 0.79669 0.00000 0.00000 -0.00002 -0.00002 0.79667 D61 -1.22516 0.00000 0.00000 -0.00006 -0.00006 -1.22522 D62 2.97621 0.00000 0.00000 -0.00008 -0.00008 2.97613 D63 1.13108 0.00000 0.00000 -0.00003 -0.00003 1.13105 D64 -1.75861 0.00000 0.00000 -0.00011 -0.00011 -1.75872 D65 2.95103 0.00000 0.00000 -0.00025 -0.00025 2.95078 D66 0.06134 -0.00001 0.00000 -0.00032 -0.00032 0.06102 D67 -0.60070 0.00000 0.00000 0.00012 0.00012 -0.60058 D68 2.79280 0.00000 0.00000 0.00004 0.00004 2.79284 D69 -1.20645 0.00000 0.00000 0.00006 0.00006 -1.20639 D70 0.97301 0.00000 0.00000 0.00006 0.00006 0.97307 D71 2.99491 0.00000 0.00000 0.00005 0.00005 2.99497 D72 0.56517 -0.00001 0.00000 -0.00008 -0.00008 0.56509 D73 2.74463 -0.00001 0.00000 -0.00009 -0.00009 2.74455 D74 -1.51665 -0.00001 0.00000 -0.00009 -0.00009 -1.51675 D75 -2.97642 0.00000 0.00000 0.00029 0.00029 -2.97613 D76 -0.79695 0.00000 0.00000 0.00028 0.00028 -0.79667 D77 1.22495 0.00000 0.00000 0.00028 0.00028 1.22522 D78 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D79 -2.17546 0.00000 0.00000 0.00008 0.00008 -2.17538 D80 2.06194 0.00000 0.00000 0.00009 0.00009 2.06203 D81 2.17535 0.00000 0.00000 0.00003 0.00003 2.17538 D82 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D83 -2.04581 0.00000 0.00000 0.00004 0.00004 -2.04578 D84 -2.06207 0.00000 0.00000 0.00005 0.00005 -2.06203 D85 2.04573 0.00000 0.00000 0.00005 0.00005 2.04578 D86 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000809 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-3.899891D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4808 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1917 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3942 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4807 -DE/DX = 0.0 ! ! R6 R(3,8) 1.1917 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3701 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0651 -DE/DX = 0.0 ! ! R9 R(4,11) 2.2315 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0651 -DE/DX = 0.0 ! ! R11 R(5,12) 2.2308 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3708 -DE/DX = -0.0001 ! ! R13 R(10,13) 1.3962 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0722 -DE/DX = 0.0 ! ! R15 R(11,15) 1.074 -DE/DX = 0.0 ! ! R16 R(11,18) 1.5177 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3707 -DE/DX = 0.0 ! ! R18 R(12,16) 1.074 -DE/DX = 0.0 ! ! R19 R(12,21) 1.5177 -DE/DX = 0.0 ! ! R20 R(13,17) 1.0722 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0817 -DE/DX = 0.0 ! ! R22 R(18,20) 1.085 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5602 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0817 -DE/DX = 0.0 ! ! R25 R(21,23) 1.085 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1199 -DE/DX = 0.0 ! ! A2 A(2,1,9) 122.5278 -DE/DX = 0.0 ! ! A3 A(5,1,9) 131.3496 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.7064 -DE/DX = 0.0 ! ! A5 A(2,3,4) 106.1203 -DE/DX = 0.0 ! ! A6 A(2,3,8) 122.5242 -DE/DX = 0.0 ! ! A7 A(4,3,8) 131.3527 -DE/DX = 0.0 ! ! A8 A(3,4,5) 108.1751 -DE/DX = 0.0 ! ! A9 A(3,4,6) 120.4858 -DE/DX = 0.0 ! ! A10 A(3,4,11) 94.4055 -DE/DX = 0.0 ! ! A11 A(5,4,6) 126.9523 -DE/DX = 0.0 ! ! A12 A(5,4,11) 107.6038 -DE/DX = 0.0 ! ! A13 A(6,4,11) 89.312 -DE/DX = 0.0 ! ! A14 A(1,5,4) 108.1715 -DE/DX = 0.0 ! ! A15 A(1,5,7) 120.4848 -DE/DX = 0.0 ! ! A16 A(1,5,12) 94.4068 -DE/DX = 0.0 ! ! A17 A(4,5,7) 126.944 -DE/DX = 0.0 ! ! A18 A(4,5,12) 107.6244 -DE/DX = 0.0 ! ! A19 A(7,5,12) 89.3204 -DE/DX = 0.0 ! ! A20 A(11,10,13) 118.8824 -DE/DX = 0.0 ! ! A21 A(11,10,14) 120.033 -DE/DX = 0.0 ! ! A22 A(13,10,14) 119.4995 -DE/DX = 0.0 ! ! A23 A(4,11,10) 97.9153 -DE/DX = 0.0 ! ! A24 A(4,11,15) 98.3978 -DE/DX = 0.0 ! ! A25 A(4,11,18) 93.893 -DE/DX = 0.0 ! ! A26 A(10,11,15) 119.1743 -DE/DX = 0.0 ! ! A27 A(10,11,18) 120.1389 -DE/DX = 0.0 ! ! A28 A(15,11,18) 116.6053 -DE/DX = 0.0 ! ! A29 A(5,12,13) 97.9296 -DE/DX = 0.0 ! ! A30 A(5,12,16) 98.3963 -DE/DX = 0.0 ! ! A31 A(5,12,21) 93.9015 -DE/DX = 0.0 ! ! A32 A(13,12,16) 119.1679 -DE/DX = 0.0 ! ! A33 A(13,12,21) 120.1352 -DE/DX = 0.0 ! ! A34 A(16,12,21) 116.6069 -DE/DX = 0.0 ! ! A35 A(10,13,12) 118.8829 -DE/DX = 0.0 ! ! A36 A(10,13,17) 119.4999 -DE/DX = 0.0 ! ! A37 A(12,13,17) 120.0296 -DE/DX = 0.0 ! ! A38 A(11,18,19) 110.6516 -DE/DX = 0.0 ! ! A39 A(11,18,20) 106.8372 -DE/DX = 0.0 ! ! A40 A(11,18,21) 112.4726 -DE/DX = 0.0 ! ! A41 A(19,18,20) 106.7541 -DE/DX = 0.0 ! ! A42 A(19,18,21) 111.0777 -DE/DX = 0.0 ! ! A43 A(20,18,21) 108.7738 -DE/DX = 0.0 ! ! A44 A(12,21,18) 112.4727 -DE/DX = 0.0 ! ! A45 A(12,21,22) 110.6502 -DE/DX = 0.0 ! ! A46 A(12,21,23) 106.8386 -DE/DX = 0.0 ! ! A47 A(18,21,22) 111.0759 -DE/DX = 0.0 ! ! A48 A(18,21,23) 108.7736 -DE/DX = 0.0 ! ! A49 A(22,21,23) 106.7563 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -8.3998 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 172.1416 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 5.0204 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 163.0355 -DE/DX = 0.0 ! ! D5 D(2,1,5,12) -105.1558 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -175.5876 -DE/DX = 0.0 ! ! D7 D(9,1,5,7) -17.5725 -DE/DX = 0.0 ! ! D8 D(9,1,5,12) 74.2362 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 8.3946 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -172.1481 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -5.0056 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -163.0529 -DE/DX = 0.0 ! ! D13 D(2,3,4,11) 105.1488 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 175.604 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 17.5566 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) -74.2416 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) -0.0089 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -156.202 -DE/DX = 0.0 ! ! D19 D(3,4,5,12) 100.893 -DE/DX = 0.0 ! ! D20 D(6,4,5,1) 156.2169 -DE/DX = 0.0 ! ! D21 D(6,4,5,7) 0.0238 -DE/DX = 0.0 ! ! D22 D(6,4,5,12) -102.8813 -DE/DX = 0.0 ! ! D23 D(11,4,5,1) -100.9026 -DE/DX = 0.0 ! ! D24 D(11,4,5,7) 102.9043 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) -0.0008 -DE/DX = 0.0 ! ! D26 D(3,4,11,10) -54.4189 -DE/DX = 0.0 ! ! D27 D(3,4,11,15) 66.7804 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) -175.5877 -DE/DX = 0.0 ! ! D29 D(5,4,11,10) 56.2313 -DE/DX = 0.0 ! ! D30 D(5,4,11,15) 177.4306 -DE/DX = 0.0 ! ! D31 D(5,4,11,18) -64.9375 -DE/DX = 0.0 ! ! D32 D(6,4,11,10) -174.9455 -DE/DX = 0.0 ! ! D33 D(6,4,11,15) -53.7462 -DE/DX = 0.0 ! ! D34 D(6,4,11,18) 63.8857 -DE/DX = 0.0 ! ! D35 D(1,5,12,13) 54.4197 -DE/DX = 0.0 ! ! D36 D(1,5,12,16) -66.7762 -DE/DX = 0.0 ! ! D37 D(1,5,12,21) 175.5888 -DE/DX = 0.0 ! ! D38 D(4,5,12,13) -56.2312 -DE/DX = 0.0 ! ! D39 D(4,5,12,16) -177.4271 -DE/DX = 0.0 ! ! D40 D(4,5,12,21) 64.9379 -DE/DX = 0.0 ! ! D41 D(7,5,12,13) 174.9462 -DE/DX = 0.0 ! ! D42 D(7,5,12,16) 53.7503 -DE/DX = 0.0 ! ! D43 D(7,5,12,21) -63.8847 -DE/DX = 0.0 ! ! D44 D(13,10,11,4) -64.8054 -DE/DX = 0.0 ! ! D45 D(13,10,11,15) -169.0756 -DE/DX = 0.0 ! ! D46 D(13,10,11,18) 34.4004 -DE/DX = 0.0 ! ! D47 D(14,10,11,4) 100.773 -DE/DX = 0.0 ! ! D48 D(14,10,11,15) -3.4972 -DE/DX = 0.0 ! ! D49 D(14,10,11,18) -160.0212 -DE/DX = 0.0 ! ! D50 D(11,10,13,12) 0.0103 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) 165.655 -DE/DX = 0.0 ! ! D52 D(14,10,13,12) -165.6463 -DE/DX = 0.0 ! ! D53 D(14,10,13,17) -0.0017 -DE/DX = 0.0 ! ! D54 D(4,11,18,19) -55.7616 -DE/DX = 0.0 ! ! D55 D(4,11,18,20) -171.6053 -DE/DX = 0.0 ! ! D56 D(4,11,18,21) 69.1157 -DE/DX = 0.0 ! ! D57 D(10,11,18,19) -157.2467 -DE/DX = 0.0 ! ! D58 D(10,11,18,20) 86.9096 -DE/DX = 0.0 ! ! D59 D(10,11,18,21) -32.3694 -DE/DX = 0.0 ! ! D60 D(15,11,18,19) 45.647 -DE/DX = 0.0 ! ! D61 D(15,11,18,20) -70.1968 -DE/DX = 0.0 ! ! D62 D(15,11,18,21) 170.5243 -DE/DX = 0.0 ! ! D63 D(5,12,13,10) 64.8061 -DE/DX = 0.0 ! ! D64 D(5,12,13,17) -100.7608 -DE/DX = 0.0 ! ! D65 D(16,12,13,10) 169.0814 -DE/DX = 0.0 ! ! D66 D(16,12,13,17) 3.5146 -DE/DX = 0.0 ! ! D67 D(21,12,13,10) -34.4177 -DE/DX = 0.0 ! ! D68 D(21,12,13,17) 160.0154 -DE/DX = 0.0 ! ! D69 D(5,12,21,18) -69.1244 -DE/DX = 0.0 ! ! D70 D(5,12,21,22) 55.7495 -DE/DX = 0.0 ! ! D71 D(5,12,21,23) 171.5959 -DE/DX = 0.0 ! ! D72 D(13,12,21,18) 32.3819 -DE/DX = 0.0 ! ! D73 D(13,12,21,22) 157.2559 -DE/DX = 0.0 ! ! D74 D(13,12,21,23) -86.8977 -DE/DX = 0.0 ! ! D75 D(16,12,21,18) -170.5361 -DE/DX = 0.0 ! ! D76 D(16,12,21,22) -45.6621 -DE/DX = 0.0 ! ! D77 D(16,12,21,23) 70.1843 -DE/DX = 0.0 ! ! D78 D(11,18,21,12) -0.0047 -DE/DX = 0.0 ! ! D79 D(11,18,21,22) -124.6448 -DE/DX = 0.0 ! ! D80 D(11,18,21,23) 118.1403 -DE/DX = 0.0 ! ! D81 D(19,18,21,12) 124.6385 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) -0.0016 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -117.2165 -DE/DX = 0.0 ! ! D84 D(20,18,21,12) -118.1481 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 117.2118 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) -0.0031 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RHF|3-21G|C10H10O3|DL2613|02-Nov-2 015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq| |endo_opt||0,1|C,-1.5854186856,1.1560618281,-0.1998871815|O,-2.1170037 437,0.0113491772,0.3922185412|C,-1.6082152185,-1.1376254742,-0.2116633 07|C,-0.5337051245,-0.6817840908,-1.1228399814|C,-0.5199573739,0.68827 13571,-1.1157460259|H,-0.1705802115,-1.3217534356,-1.8928883|H,-0.1442 595416,1.3286531507,-1.8794096647|O,-2.0210214832,-2.2278752797,0.0356 462493|O,-1.9765066581,2.2517313622,0.0584914041|C,0.7425821252,-0.719 9751813,1.3410262218|C,1.1213701758,-1.3801627595,0.2009752922|C,1.147 9613483,1.3401228971,0.2145333154|C,0.756342396,0.6761889388,1.3479980 501|H,0.2282099674,-1.246793455,2.1204325951|H,0.9470185004,-2.4372628 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File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 02 15:45:34 2015.