Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5196. 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 20-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_ OPTFREQ_AM1.chk Default route: MaxDisk=10GB ------------------------------------- # opt=qst2 freq am1 geom=connectivity ------------------------------------- 1/5=1,14=-1,18=20,26=1,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.50164 -0.6354 -1.63935 C -3.09589 -1.29031 -1.27907 C -1.9813 -0.23041 -1.04045 C -2.71418 1.03357 -0.78508 C -3.82834 0.83414 0.02161 C -4.90067 -0.12472 -0.50153 H -1.34334 -0.57948 -0.25555 H -3.29934 -1.82084 -0.3724 H -2.72988 -1.96336 -2.02602 H -5.13216 -1.41409 -2.01485 H -2.12831 1.8059 -0.33213 H -3.93786 1.3382 0.95907 H -5.82168 -0.35418 -0.00757 H -1.3899 -0.03886 -1.91134 C -5.38289 2.37395 -2.91392 O -4.66761 3.61912 -3.06163 C -3.33097 3.13932 -2.95441 C -3.28299 1.61206 -2.97081 C -4.48527 1.13512 -3.13422 H -2.64615 1.22542 -3.73882 H -4.73462 0.71265 -4.08514 O -6.61358 2.30577 -2.66029 O -2.32056 3.87863 -2.82767 Add virtual bond connecting atoms C18 and C4 Dist= 4.41D+00. Add virtual bond connecting atoms C19 and C1 Dist= 4.38D+00. ------------------- endo_TS_OPTFREQ_AM1 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.50525 -0.33533 -1.91134 C -3.27156 -1.19138 -1.50517 C -2.0769 -0.24848 -1.19473 C -2.66067 1.14293 -0.95271 C -3.86874 1.05341 -0.02433 C -4.90584 0.46414 -0.63842 H -1.51314 -0.6634 -0.38546 H -3.58928 -1.69513 -0.61624 H -2.95951 -1.91031 -2.23363 H -5.29052 -0.987 -2.23318 H -1.94241 1.83574 -0.56668 H -3.88466 1.40754 0.98524 H -5.91441 0.54427 -0.29019 H -1.43892 -0.12782 -2.04521 C -5.37112 1.79049 -2.71671 O -4.88427 3.15207 -2.77075 C -3.44246 2.96459 -2.73921 C -3.01614 1.51691 -2.43829 C -4.24896 0.76978 -2.89364 H -2.12667 1.24019 -2.96477 H -4.16181 0.46557 -3.91578 O -6.57393 1.48271 -2.51152 O -2.62198 3.8907 -2.96883 Iteration 1 RMS(Cart)= 0.12998093 RMS(Int)= 0.24549835 Iteration 2 RMS(Cart)= 0.03987765 RMS(Int)= 0.24234022 Iteration 3 RMS(Cart)= 0.03740916 RMS(Int)= 0.24055257 Iteration 4 RMS(Cart)= 0.02444550 RMS(Int)= 0.24049292 Iteration 5 RMS(Cart)= 0.00028855 RMS(Int)= 0.24063057 Iteration 6 RMS(Cart)= 0.00009008 RMS(Int)= 0.24067861 Iteration 7 RMS(Cart)= 0.00003214 RMS(Int)= 0.24069565 Iteration 8 RMS(Cart)= 0.00001145 RMS(Int)= 0.24070169 Iteration 9 RMS(Cart)= 0.00000407 RMS(Int)= 0.24070384 Iteration 10 RMS(Cart)= 0.00000144 RMS(Int)= 0.24070461 Iteration 11 RMS(Cart)= 0.00000051 RMS(Int)= 0.24070488 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.24070497 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.24070501 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.24070502 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.24070502 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.24070503 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.24070503 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.24070503 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.24070503 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.24070503 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 3.0087 2.9764 -0.0345 -0.0323 0.9347 2 2.4745 2.6990 0.2326 0.2245 0.9651 3 2.0220 2.0220 0.0000 0.0000 4 4.3790 3.6045 -0.7716 -0.7745 1.0037 5 2.9413 2.9377 -0.0030 -0.0037 6 2.0220 2.0220 0.0000 0.0000 7 2.0220 2.0220 0.0000 0.0000 8 2.8029 2.8414 0.0425 0.0385 0.9059 9 2.0220 2.0220 0.0000 0.0000 10 2.0220 2.0220 0.0000 0.0000 11 2.6266 2.7587 0.1288 0.1321 1.0260 12 2.0220 2.0220 0.0000 0.0000 13 4.4058 3.6981 -0.7170 -0.7077 0.9871 14 2.8926 2.7078 -0.1786 -0.1847 1.0341 15 2.0220 2.0220 0.0000 0.0000 16 2.0220 2.0220 0.0000 0.0000 17 2.7279 2.7305 0.0033 0.0026 18 2.9208 2.9158 -0.0174 -0.0050 0.2877 19 2.3780 2.3780 0.0000 0.0000 20 2.6913 2.7165 0.0284 0.0252 0.8847 21 2.8877 2.8958 0.0102 0.0081 0.7951 22 2.3780 2.3780 0.0000 0.0000 23 2.4637 2.6573 0.1966 0.1937 0.9853 24 2.0220 2.0220 0.0000 0.0000 25 2.0220 2.0220 0.0000 0.0000 26 1.8058 1.8280 0.0210 0.0222 1.0588 27 1.8759 1.8873 0.0132 0.0115 0.8708 28 2.0421 2.0368 -0.0074 -0.0052 29 1.9923 1.9706 -0.0212 -0.0217 1.0248 30 1.8387 1.8062 -0.0327 -0.0325 0.9950 31 1.9111 1.9335 0.0231 0.0223 0.9674 32 1.9680 1.9427 -0.0315 -0.0253 0.8049 33 1.8006 1.8044 0.0065 0.0038 34 1.9854 1.9958 0.0112 0.0104 0.9248 35 1.9218 1.9216 0.0023 -0.0003 36 1.8654 1.8796 0.0153 0.0142 0.9231 37 1.9227 1.9191 -0.0047 -0.0036 38 1.8264 1.8408 0.0196 0.0143 0.7324 39 1.8936 1.8937 0.0020 0.0001 40 1.9746 1.9663 -0.0134 -0.0083 0.6175 41 2.0334 2.0299 -0.0065 -0.0035 42 1.8345 1.8296 -0.0050 -0.0049 43 1.9028 1.9046 0.0026 0.0018 44 1.9538 1.9373 -0.0152 -0.0165 1.0825 45 2.0014 1.9898 -0.0149 -0.0116 0.7836 46 1.7422 1.7319 -0.0088 -0.0103 47 1.8721 1.8954 0.0280 0.0233 0.8301 48 1.9651 1.9903 0.0139 0.0252 1.8133 49 1.9298 1.9174 -0.0068 -0.0124 50 2.0410 1.9996 -0.0514 -0.0415 0.8065 51 2.1211 2.1420 0.0259 0.0209 0.8084 52 2.1210 2.1416 0.0256 0.0206 0.8066 53 1.9048 1.9431 0.0394 0.0383 0.9720 54 2.1893 2.1703 -0.0195 -0.0190 0.9699 55 2.1890 2.1698 -0.0198 -0.0192 0.9697 56 1.9703 1.9635 -0.0063 -0.0069 57 2.1555 2.1595 0.0035 0.0040 58 2.1571 2.1601 0.0027 0.0031 59 1.7383 1.7670 0.0228 0.0287 1.2595 60 1.9448 1.9650 0.0188 0.0201 1.0692 61 2.1691 2.1681 -0.0094 -0.0010 62 2.1689 2.1474 -0.0094 -0.0214 63 1.8189 1.9305 0.1212 0.1116 0.9209 64 1.8253 1.8665 0.0523 0.0412 0.7886 65 2.0242 1.9069 -0.1182 -0.1173 0.9928 66 1.9156 1.8451 -0.0819 -0.0705 0.8612 67 1.9688 1.9572 -0.0055 -0.0116 68 1.9036 1.9551 0.0404 0.0515 1.2755 69 2.1134 1.9851 -0.1237 -0.1283 1.0371 70 1.7774 1.8347 0.0522 0.0572 1.0959 71 1.8442 1.9178 0.0855 0.0736 0.8609 72 1.7972 1.7958 0.0049 -0.0014 73 1.8837 1.9205 0.0280 0.0368 1.3146 74 2.0609 2.0083 -0.0600 -0.0526 0.8769 75 -1.2642 -1.2083 0.0547 0.0559 1.0227 76 0.8085 0.8540 0.0459 0.0455 0.9897 77 2.8911 2.9401 0.0505 0.0490 0.9690 78 2.9054 2.9693 0.0615 0.0639 1.0380 79 -1.3050 -1.2516 0.0528 0.0534 1.0119 80 0.7775 0.8344 0.0574 0.0569 0.9919 81 0.7483 0.7765 0.0247 0.0281 1.1405 82 2.8211 2.8388 0.0159 0.0177 1.1101 83 -1.3795 -1.3584 0.0205 0.0212 1.0322 84 0.9764 0.9014 -0.0778 -0.0750 0.9638 85 -2.1479 -2.2367 -0.0911 -0.0887 0.9744 86 3.0093 2.9509 -0.0600 -0.0584 0.9739 87 -0.1150 -0.1872 -0.0733 -0.0722 0.9852 88 -1.1766 -1.2409 -0.0637 -0.0643 1.0089 89 1.9823 1.9042 -0.0770 -0.0780 1.0136 90 -2.4258 -2.5833 -0.1595 -0.1575 0.9873 91 -0.4498 -0.6321 -0.1808 -0.1823 1.0083 92 1.7133 1.5384 -0.1713 -0.1749 1.0212 93 -0.4316 -0.5863 -0.1590 -0.1547 0.9727 94 1.5444 1.3649 -0.1804 -0.1795 0.9954 95 -2.5756 -2.7478 -0.1708 -0.1721 1.0076 96 1.7184 1.5304 -0.1917 -0.1880 0.9808 97 -2.5888 -2.8016 -0.2130 -0.2129 0.9992 98 -0.4256 -0.6311 -0.2035 -0.2055 1.0096 99 0.3243 0.3201 -0.0021 -0.0042 100 2.5063 2.5066 0.0031 0.0003 101 -1.6631 -1.6658 -0.0009 -0.0027 102 -1.6764 -1.6702 0.0067 0.0062 103 0.5056 0.5162 0.0120 0.0106 0.8852 104 2.6194 2.6270 0.0080 0.0076 105 2.5185 2.5207 0.0017 0.0022 106 -1.5827 -1.5761 0.0070 0.0066 107 0.5311 0.5347 0.0030 0.0037 108 0.7156 0.7597 0.0441 0.0441 1.0004 109 2.8535 2.9069 0.0583 0.0533 0.9153 110 -1.3674 -1.3397 0.0391 0.0277 0.7071 111 -1.3751 -1.3394 0.0312 0.0357 1.1430 112 0.7629 0.8077 0.0454 0.0449 0.9894 113 2.8251 2.8444 0.0262 0.0192 0.7330 114 2.7999 2.8390 0.0356 0.0391 1.1000 115 -1.3453 -1.2971 0.0497 0.0483 0.9720 116 0.7169 0.7396 0.0305 0.0226 0.7408 117 -1.0438 -1.1341 -0.0880 -0.0903 1.0265 118 2.1122 2.0124 -0.0987 -0.0998 1.0112 119 3.0294 2.9485 -0.0786 -0.0810 1.0304 120 -0.0977 -0.1882 -0.0893 -0.0904 1.0131 121 0.9026 0.8042 -0.1001 -0.0984 0.9832 122 -2.2246 -2.3324 -0.1108 -0.1079 0.9737 123 -2.6180 -2.7993 -0.1771 -0.1814 1.0240 124 1.6541 1.4828 -0.1729 -0.1714 0.9912 125 -0.4429 -0.6367 -0.1846 -0.1938 1.0503 126 1.5905 1.4237 -0.1601 -0.1668 1.0420 127 -0.4205 -0.5773 -0.1558 -0.1568 1.0062 128 -2.5176 -2.6968 -0.1675 -0.1793 1.0702 129 -0.5033 -0.7085 -0.2013 -0.2052 1.0194 130 -2.5144 -2.7095 -0.1971 -0.1952 0.9905 131 1.6718 1.4541 -0.2087 -0.2177 1.0428 132 0.0501 0.1785 0.1271 0.1285 1.0103 133 -3.1088 -2.9666 0.1404 0.1422 1.0128 134 -3.1059 -2.9680 0.1378 0.1379 1.0006 135 0.0184 0.1701 0.1511 0.1517 1.0038 136 -0.2946 -0.2557 0.0617 0.0389 0.6300 137 2.8715 2.9009 0.0337 0.0294 0.8708 138 2.3035 2.3815 0.0582 0.0780 1.3414 139 0.3378 0.4069 0.0487 0.0692 1.4209 140 -1.8545 -1.7416 0.1022 0.1129 1.1045 141 -0.8626 -0.7751 0.0862 0.0876 1.0162 142 -2.8284 -2.7497 0.0767 0.0787 1.0264 143 1.2625 1.3850 0.1302 0.1224 0.9402 144 0.1583 0.0218 -0.1604 -0.1365 0.8511 145 -2.9537 -3.0431 2.9519 -0.0895 -0.0303 146 -1.9020 -1.7825 0.1119 0.1194 1.0679 147 0.0445 0.2319 0.1874 0.1874 1.0003 148 2.1710 2.3672 0.1805 0.1962 1.0870 149 1.2100 1.2834 0.1412 0.0734 0.5202 150 -3.1267 -2.9853 0.2167 0.1414 0.6526 151 -1.0002 -0.8500 0.2098 0.1502 0.7158 152 -0.4705 -0.3776 0.1076 0.0929 0.8639 153 1.7310 1.7048 -0.0066 -0.0262 154 -2.4797 -2.4897 -0.0007 -0.0099 155 -2.4128 -2.4354 -0.0162 -0.0226 1.3965 156 -0.2114 -0.3530 -0.1303 -0.1416 1.0871 157 1.8611 1.7357 -0.1244 -0.1254 1.0082 158 1.7054 1.7112 0.0195 0.0058 0.2977 159 -2.3764 -2.4896 -0.0946 -0.1133 1.1971 160 -0.3039 -0.4009 -0.0887 -0.0971 1.0938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.575 1.5921 1.5556 estimate D2E/DX2 ! ! R2 R(1,6) 1.4282 1.3095 1.5556 estimate D2E/DX2 ! ! R3 R(1,10) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R4 R(1,19) 1.9074 2.3172 1.5006 estimate D2E/DX2 ! ! R5 R(2,3) 1.5545 1.5565 1.5533 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R7 R(2,9) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.5036 1.4832 1.5282 estimate D2E/DX2 ! ! R9 R(3,7) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R10 R(3,14) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R11 R(4,5) 1.4598 1.3899 1.5262 estimate D2E/DX2 ! ! R12 R(4,11) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R13 R(4,18) 1.9569 2.3314 1.5726 estimate D2E/DX2 ! ! R14 R(5,6) 1.4329 1.5307 1.3416 estimate D2E/DX2 ! ! R15 R(5,12) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R16 R(6,13) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R17 R(15,16) 1.4449 1.4436 1.447 estimate D2E/DX2 ! ! R18 R(15,19) 1.543 1.5456 1.5272 estimate D2E/DX2 ! ! R19 R(15,22) 1.2584 1.2584 1.2584 estimate D2E/DX2 ! ! R20 R(16,17) 1.4375 1.4242 1.4543 estimate D2E/DX2 ! ! R21 R(17,18) 1.5324 1.5281 1.5389 estimate D2E/DX2 ! ! R22 R(17,23) 1.2584 1.2584 1.2584 estimate D2E/DX2 ! ! R23 R(18,19) 1.4062 1.3037 1.5118 estimate D2E/DX2 ! ! R24 R(18,20) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R25 R(19,21) 1.07 1.07 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 104.736 103.4647 105.8661 estimate D2E/DX2 ! ! A2 A(2,1,10) 108.1371 107.4787 108.9906 estimate D2E/DX2 ! ! A3 A(2,1,19) 116.7024 117.003 116.1512 estimate D2E/DX2 ! ! A4 A(6,1,10) 112.9087 114.1532 111.7244 estimate D2E/DX2 ! ! A5 A(6,1,19) 103.4865 105.3506 101.6038 estimate D2E/DX2 ! ! A6 A(10,1,19) 110.78 109.5008 112.1456 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3082 112.7592 109.1538 estimate D2E/DX2 ! ! A8 A(1,2,8) 103.3854 103.1693 103.9173 estimate D2E/DX2 ! ! A9 A(1,2,9) 114.3491 113.7532 115.042 estimate D2E/DX2 ! ! A10 A(3,2,8) 110.098 110.1138 110.373 estimate D2E/DX2 ! ! A11 A(3,2,9) 107.6938 106.882 108.6408 estimate D2E/DX2 ! ! A12 A(8,2,9) 109.9551 110.162 109.6247 estimate D2E/DX2 ! ! A13 A(2,3,4) 105.4686 104.647 106.8907 estimate D2E/DX2 ! ! A14 A(2,3,7) 108.5011 108.4973 108.7231 estimate D2E/DX2 ! ! A15 A(2,3,14) 112.6629 113.1361 111.6035 estimate D2E/DX2 ! ! A16 A(4,3,7) 116.3054 116.5073 115.7573 estimate D2E/DX2 ! ! A17 A(4,3,14) 104.8305 105.1104 104.5351 estimate D2E/DX2 ! ! A18 A(7,3,14) 109.1259 109.0209 109.3141 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.0009 111.9458 110.2001 estimate D2E/DX2 ! ! A20 A(3,4,11) 114.0056 114.673 112.9694 estimate D2E/DX2 ! ! A21 A(3,4,18) 99.2304 99.822 98.816 estimate D2E/DX2 ! ! A22 A(5,4,11) 108.599 107.2651 110.4791 estimate D2E/DX2 ! ! A23 A(5,4,18) 114.0344 112.5905 114.183 estimate D2E/DX2 ! ! A24 A(11,4,18) 109.8608 110.5701 109.789 estimate D2E/DX2 ! ! A25 A(4,5,6) 114.5675 116.9427 111.0524 estimate D2E/DX2 ! ! A26 A(4,5,12) 122.7273 121.53 124.4922 estimate D2E/DX2 ! ! A27 A(6,5,12) 122.7045 121.5221 124.4541 estimate D2E/DX2 ! ! A28 A(1,6,5) 111.331 109.1348 113.6538 estimate D2E/DX2 ! ! A29 A(1,6,13) 124.3506 125.4367 123.1971 estimate D2E/DX2 ! ! A30 A(5,6,13) 124.3181 125.4205 123.1469 estimate D2E/DX2 ! ! A31 A(16,15,19) 112.4987 112.8927 112.1695 estimate D2E/DX2 ! ! A32 A(16,15,22) 123.7292 123.5007 123.9051 estimate D2E/DX2 ! ! A33 A(19,15,22) 123.7662 123.5907 123.8991 estimate D2E/DX2 ! ! A34 A(15,16,17) 101.2415 99.5986 102.2075 estimate D2E/DX2 ! ! A35 A(16,17,18) 112.5842 111.4298 113.5892 estimate D2E/DX2 ! ! A36 A(16,17,23) 124.2231 124.2798 123.2009 estimate D2E/DX2 ! ! A37 A(18,17,23) 123.0393 124.267 123.1877 estimate D2E/DX2 ! ! A38 A(4,18,17) 110.6108 104.2165 118.103 estimate D2E/DX2 ! ! A39 A(4,18,19) 106.9413 104.5798 110.5688 estimate D2E/DX2 ! ! A40 A(4,18,20) 109.2574 115.9787 102.4393 estimate D2E/DX2 ! ! A41 A(17,18,19) 105.7174 109.7568 100.376 estimate D2E/DX2 ! ! A42 A(17,18,20) 112.1389 112.8017 112.1713 estimate D2E/DX2 ! ! A43 A(19,18,20) 112.0199 109.0693 113.6959 estimate D2E/DX2 ! ! A44 A(1,19,15) 113.7362 121.0878 106.9101 estimate D2E/DX2 ! ! A45 A(1,19,18) 105.1178 101.8399 107.8223 estimate D2E/DX2 ! ! A46 A(1,19,21) 109.8798 105.6637 115.4583 estimate D2E/DX2 ! ! A47 A(15,19,18) 102.892 102.9723 103.5327 estimate D2E/DX2 ! ! A48 A(15,19,21) 110.0338 107.9264 111.1326 estimate D2E/DX2 ! ! A49 A(18,19,21) 115.0698 118.0824 111.2117 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -69.2299 -72.4349 -66.1673 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 48.9316 46.3261 51.5911 estimate D2E/DX2 ! ! D3 D(6,1,2,9) 168.4534 165.648 171.4381 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 170.1262 166.4671 173.517 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -71.7124 -74.7719 -68.7246 estimate D2E/DX2 ! ! D6 D(10,1,2,9) 47.8095 44.55 51.1224 estimate D2E/DX2 ! ! D7 D(19,1,2,3) 44.488 42.8756 45.703 estimate D2E/DX2 ! ! D8 D(19,1,2,8) 162.6495 161.6366 163.4614 estimate D2E/DX2 ! ! D9 D(19,1,2,9) -77.8287 -79.0415 -76.6916 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 51.6474 55.9423 47.03 estimate D2E/DX2 ! ! D11 D(2,1,6,13) -128.1507 -123.0659 -133.5027 estimate D2E/DX2 ! ! D12 D(10,1,6,5) 169.0726 172.4195 165.5465 estimate D2E/DX2 ! ! D13 D(10,1,6,13) -10.7255 -6.5888 -14.9862 estimate D2E/DX2 ! ! D14 D(19,1,6,5) -71.0971 -67.4158 -74.7136 estimate D2E/DX2 ! ! D15 D(19,1,6,13) 109.1047 113.5759 104.7537 estimate D2E/DX2 ! ! D16 D(2,1,19,15) -148.0109 -138.9895 -157.2637 estimate D2E/DX2 ! ! D17 D(2,1,19,18) -36.2175 -25.7718 -46.4921 estimate D2E/DX2 ! ! D18 D(2,1,19,21) 88.144 98.167 78.5364 estimate D2E/DX2 ! ! D19 D(6,1,19,15) -33.5898 -24.7282 -42.9492 estimate D2E/DX2 ! ! D20 D(6,1,19,18) 78.2037 88.4895 67.8223 estimate D2E/DX2 ! ! D21 D(6,1,19,21) -157.4348 -147.5717 -167.1492 estimate D2E/DX2 ! ! D22 D(10,1,19,15) 87.6861 98.4575 76.492 estimate D2E/DX2 ! ! D23 D(10,1,19,18) -160.5204 -148.3248 -172.7364 estimate D2E/DX2 ! ! D24 D(10,1,19,21) -36.1589 -24.386 -47.7079 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 18.3425 18.5803 18.337 estimate D2E/DX2 ! ! D26 D(1,2,3,7) 143.6154 143.6006 143.9595 estimate D2E/DX2 ! ! D27 D(1,2,3,14) -95.4454 -95.2904 -95.3881 estimate D2E/DX2 ! ! D28 D(8,2,3,4) -95.6941 -96.0494 -95.2781 estimate D2E/DX2 ! ! D29 D(8,2,3,7) 29.5788 28.9709 30.3444 estimate D2E/DX2 ! ! D30 D(8,2,3,14) 150.518 150.0799 150.9968 estimate D2E/DX2 ! ! D31 D(9,2,3,4) 144.4255 144.2984 144.4984 estimate D2E/DX2 ! ! D32 D(9,2,3,7) -90.3016 -90.6813 -89.8791 estimate D2E/DX2 ! ! D33 D(9,2,3,14) 30.6377 30.4277 30.7733 estimate D2E/DX2 ! ! D34 D(2,3,4,5) 43.5304 41.0014 46.0575 estimate D2E/DX2 ! ! D35 D(2,3,4,11) 166.5513 163.4961 170.1716 estimate D2E/DX2 ! ! D36 D(2,3,4,18) -76.7592 -78.3439 -73.862 estimate D2E/DX2 ! ! D37 D(7,3,4,5) -76.7404 -78.7862 -75.2066 estimate D2E/DX2 ! ! D38 D(7,3,4,11) 46.2805 43.7086 48.9076 estimate D2E/DX2 ! ! D39 D(7,3,4,18) 162.97 161.8686 164.874 estimate D2E/DX2 ! ! D40 D(14,3,4,5) 162.6635 160.4227 164.4969 estimate D2E/DX2 ! ! D41 D(14,3,4,11) -74.3156 -77.0825 -71.389 estimate D2E/DX2 ! ! D42 D(14,3,4,18) 42.3739 41.0775 44.5774 estimate D2E/DX2 ! ! D43 D(3,4,5,6) -64.9816 -59.8059 -69.8899 estimate D2E/DX2 ! ! D44 D(3,4,5,12) 115.3026 121.0201 109.7122 estimate D2E/DX2 ! ! D45 D(11,4,5,6) 168.9345 173.5734 164.5696 estimate D2E/DX2 ! ! D46 D(11,4,5,12) -10.7813 -5.6006 -15.8283 estimate D2E/DX2 ! ! D47 D(18,4,5,6) 46.0768 51.7151 40.2455 estimate D2E/DX2 ! ! D48 D(18,4,5,12) -133.639 -127.4589 -140.1525 estimate D2E/DX2 ! ! D49 D(3,4,18,17) -160.3907 -149.9975 -170.2967 estimate D2E/DX2 ! ! D50 D(3,4,18,19) 84.9571 94.7754 74.965 estimate D2E/DX2 ! ! D51 D(3,4,18,20) -36.4815 -25.3748 -46.5243 estimate D2E/DX2 ! ! D52 D(5,4,18,17) 81.5735 91.1314 72.787 estimate D2E/DX2 ! ! D53 D(5,4,18,19) -33.0786 -24.0957 -41.9514 estimate D2E/DX2 ! ! D54 D(5,4,18,20) -154.5173 -144.2459 -163.4407 estimate D2E/DX2 ! ! D55 D(11,4,18,17) -40.5937 -28.8348 -51.9052 estimate D2E/DX2 ! ! D56 D(11,4,18,19) -155.2458 -144.0619 -166.6436 estimate D2E/DX2 ! ! D57 D(11,4,18,20) 83.3156 95.7879 71.8671 estimate D2E/DX2 ! ! D58 D(4,5,6,1) 10.2293 2.8694 17.4392 estimate D2E/DX2 ! ! D59 D(4,5,6,13) -169.9725 -178.1221 -162.0284 estimate D2E/DX2 ! ! D60 D(12,5,6,1) -170.0548 -177.9565 -162.163 estimate D2E/DX2 ! ! D61 D(12,5,6,13) 9.7434 1.052 18.3694 estimate D2E/DX2 ! ! D62 D(19,15,16,17) -14.6518 -16.8795 -9.8074 estimate D2E/DX2 ! ! D63 D(22,15,16,17) 166.208 164.5251 168.3905 estimate D2E/DX2 ! ! D64 D(16,15,19,1) 136.4521 131.9808 138.6473 estimate D2E/DX2 ! ! D65 D(16,15,19,18) 23.3159 19.3522 24.9312 estimate D2E/DX2 ! ! D66 D(16,15,19,21) -99.7864 -106.256 -94.5414 estimate D2E/DX2 ! ! D67 D(22,15,19,1) -44.4081 -49.4252 -39.5507 estimate D2E/DX2 ! ! D68 D(22,15,19,18) -157.5443 -162.0538 -153.2667 estimate D2E/DX2 ! ! D69 D(22,15,19,21) 79.3534 72.338 87.2606 estimate D2E/DX2 ! ! D70 D(15,16,17,18) 1.2491 9.0709 -9.3091 estimate D2E/DX2 ! ! D71 D(15,16,17,23) -174.3584 -169.2319 169.0262 estimate D2E/DX2 ! ! D72 D(16,17,18,4) -102.1322 -108.976 -96.1587 estimate D2E/DX2 ! ! D73 D(16,17,18,19) 13.2877 2.5497 24.0195 estimate D2E/DX2 ! ! D74 D(16,17,18,20) 135.6306 124.391 145.0704 estimate D2E/DX2 ! ! D75 D(23,17,18,4) 73.5354 69.3271 85.5058 estimate D2E/DX2 ! ! D76 D(23,17,18,19) -171.0448 -179.1473 -154.316 estimate D2E/DX2 ! ! D77 D(23,17,18,20) -48.7018 -57.3059 -33.2651 estimate D2E/DX2 ! ! D78 D(4,18,19,1) -21.6326 -26.9564 -14.6312 estimate D2E/DX2 ! ! D79 D(4,18,19,15) 97.6798 99.1782 98.4252 estimate D2E/DX2 ! ! D80 D(4,18,19,21) -142.6468 -142.0768 -142.1565 estimate D2E/DX2 ! ! D81 D(17,18,19,1) -139.5374 -138.2441 -140.0963 estimate D2E/DX2 ! ! D82 D(17,18,19,15) -20.2249 -12.1095 -27.0399 estimate D2E/DX2 ! ! D83 D(17,18,19,21) 99.4485 106.6355 92.3785 estimate D2E/DX2 ! ! D84 D(20,18,19,1) 98.0435 97.7105 99.9478 estimate D2E/DX2 ! ! D85 D(20,18,19,15) -142.644 -136.1549 -146.9958 estimate D2E/DX2 ! ! D86 D(20,18,19,21) -22.9706 -17.4099 -27.5775 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 -4.512417 -0.488042 -1.767920 2 6 0 -3.176953 -1.239190 -1.403181 3 6 0 -2.017004 -0.236647 -1.146244 4 6 0 -2.680997 1.088095 -0.891332 5 6 0 -3.833121 0.934480 -0.008078 6 6 0 -4.906446 0.160673 -0.558044 7 1 0 -1.405360 -0.620234 -0.356526 8 1 0 -3.422682 -1.756624 -0.499423 9 1 0 -2.846170 -1.936148 -2.144621 10 1 0 -5.223166 -1.215115 -2.101238 11 1 0 -2.029608 1.828908 -0.476860 12 1 0 -3.874878 1.368492 0.969055 13 1 0 -5.877597 0.076981 -0.116726 14 1 0 -1.410635 -0.076746 -2.013220 15 6 0 -5.394998 2.079172 -2.777305 16 8 0 -4.802339 3.391492 -2.897373 17 6 0 -3.401636 3.071854 -2.849504 18 6 0 -3.145422 1.565673 -2.731403 19 6 0 -4.375124 0.946502 -3.017515 20 1 0 -2.367879 1.236172 -3.388485 21 1 0 -4.472484 0.570977 -4.014712 22 8 0 -6.611481 1.882526 -2.522217 23 8 0 -2.480759 3.928947 -2.818712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575031 0.000000 3 C 2.583944 1.554538 0.000000 4 C 2.570353 2.433971 1.503599 0.000000 5 C 2.362637 2.664903 2.442384 1.459837 0.000000 6 C 1.428247 2.380130 2.975351 2.433889 1.432922 7 H 3.415159 2.148751 1.070000 2.198102 2.903889 8 H 2.099025 1.070000 2.169018 2.965824 2.766210 9 H 2.239485 1.070000 2.138358 3.277813 3.712060 10 H 1.070000 2.162140 3.485525 3.637481 3.306705 11 H 3.633103 3.404071 2.171348 1.070000 2.066983 12 H 3.368116 3.593691 3.240780 2.228231 1.070000 13 H 2.215718 3.268142 4.007798 3.441019 2.219683 14 H 3.138533 2.200750 1.070000 2.056529 3.303273 15 C 2.896272 4.221311 4.408426 3.450352 3.379112 16 O 4.050988 5.130078 4.897748 3.718862 3.914628 17 C 3.882849 4.552739 3.970451 2.879073 3.581655 18 C 2.648532 3.103614 2.652247 1.956945 2.878860 19 C 1.907420 2.969669 3.234536 2.722272 3.057878 20 H 3.193460 3.274667 2.705542 2.521061 3.696634 21 H 2.484187 3.431500 3.861314 3.637628 4.073577 22 O 3.254938 4.774236 5.243416 4.328927 3.865096 23 O 4.974091 5.403522 4.512692 3.438797 4.323815 6 7 8 9 10 6 C 0.000000 7 H 3.592774 0.000000 8 H 2.425081 2.319782 0.000000 9 H 3.340452 2.646667 1.752504 0.000000 10 H 2.091543 4.239521 2.469977 2.484327 0.000000 11 H 3.326530 2.530308 3.846714 4.198077 4.701436 12 H 2.203404 3.436672 3.482422 4.655520 4.233156 13 H 1.070000 4.532605 3.087907 4.165884 2.456843 14 H 3.794021 1.743571 3.026864 2.352743 3.979827 15 C 2.973961 5.391119 4.877715 4.797875 3.367331 16 O 3.990174 5.838605 5.844375 5.725118 4.693799 17 C 3.998777 4.881758 5.370058 5.087778 4.717624 18 C 3.130291 3.666884 4.012015 3.563230 3.528018 19 C 2.636063 4.284275 3.815078 3.377767 2.496262 20 H 3.951255 3.683132 4.291400 3.440867 3.977244 21 H 3.507880 4.920218 4.344774 3.525310 2.723055 22 O 3.119278 6.169093 5.244382 5.376096 3.420529 23 O 5.019409 5.283359 6.212248 5.915002 5.873409 11 12 13 14 15 11 H 0.000000 12 H 2.389074 0.000000 13 H 4.243344 2.618741 0.000000 14 H 2.524886 4.129791 4.855313 0.000000 15 C 4.084181 4.105002 3.364573 4.594231 0.000000 16 O 3.998574 4.461163 4.458044 4.930929 1.444938 17 C 3.009455 4.207944 4.750550 3.818002 2.228031 18 C 2.529289 3.776822 4.064175 2.494557 2.307895 19 C 3.568615 4.039933 3.380542 3.292998 1.542979 20 H 2.990540 4.612669 4.936218 2.128714 3.201193 21 H 4.479557 5.082430 4.172848 3.714893 2.157975 22 O 5.017960 4.465670 3.095959 5.580916 1.258400 23 O 3.177730 4.779820 5.803178 4.223690 3.451981 16 17 18 19 20 16 O 0.000000 17 C 1.437509 0.000000 18 C 2.471141 1.532375 0.000000 19 C 2.484939 2.343721 1.406200 0.000000 20 H 3.288342 2.174599 1.070000 2.061688 0.000000 21 H 3.051648 2.959529 2.096996 1.070000 2.294342 22 O 2.385522 3.438710 3.486792 2.474419 4.379081 23 O 2.384278 1.258400 2.456514 3.538802 2.754709 21 22 23 21 H 0.000000 22 O 2.919419 0.000000 23 O 4.083301 4.619374 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 -1.437942 1.075402 -0.532934 2 6 0 -2.583317 0.011782 -0.726720 3 6 0 -2.142278 -1.391357 -0.223455 4 6 0 -0.963989 -1.142395 0.676800 5 6 0 -1.209133 -0.003468 1.556501 6 6 0 -1.342664 1.253167 0.881000 7 1 0 -2.986981 -1.872801 0.223300 8 1 0 -3.377150 0.388593 -0.116194 9 1 0 -2.919126 -0.095814 -1.736945 10 1 0 -1.723238 1.969494 -1.046846 11 1 0 -0.689294 -1.984418 1.277168 12 1 0 -1.278745 -0.098413 2.620005 13 1 0 -1.370848 2.202729 1.373381 14 1 0 -1.760994 -2.009973 -1.008845 15 6 0 1.434680 1.185019 -0.180204 16 8 0 2.456507 0.238450 0.204142 17 6 0 1.807582 -1.009782 -0.091229 18 6 0 0.406609 -0.819351 -0.682148 19 6 0 0.322906 0.539653 -1.033576 20 1 0 0.231492 -1.461822 -1.519683 21 1 0 0.486768 0.750959 -2.069625 22 8 0 1.458210 2.403841 0.132031 23 8 0 2.289457 -2.139859 0.181336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2668359 0.8060649 0.6073641 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.7574869674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.129844562092E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0003 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.53506 -1.45690 -1.41094 -1.35719 -1.24949 Alpha occ. eigenvalues -- -1.18963 -1.14761 -0.95289 -0.88493 -0.86743 Alpha occ. eigenvalues -- -0.82242 -0.81723 -0.68533 -0.66631 -0.66290 Alpha occ. eigenvalues -- -0.64363 -0.62227 -0.60165 -0.58841 -0.56195 Alpha occ. eigenvalues -- -0.54874 -0.53497 -0.53072 -0.52327 -0.50730 Alpha occ. eigenvalues -- -0.48714 -0.47810 -0.45997 -0.45633 -0.44022 Alpha occ. eigenvalues -- -0.42654 -0.42340 -0.39132 -0.36439 Alpha virt. eigenvalues -- -0.01555 0.00389 0.01129 0.04266 0.04590 Alpha virt. eigenvalues -- 0.06028 0.08929 0.10189 0.11637 0.11903 Alpha virt. eigenvalues -- 0.12750 0.13401 0.13695 0.14061 0.14478 Alpha virt. eigenvalues -- 0.14841 0.14976 0.15395 0.15563 0.16359 Alpha virt. eigenvalues -- 0.16553 0.16815 0.17175 0.17662 0.18161 Alpha virt. eigenvalues -- 0.19135 0.21307 0.21735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.031521 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154383 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154765 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.023821 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.184796 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159328 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897434 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.903192 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.907926 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.886326 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.884339 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849743 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.842375 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909144 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.712616 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.200066 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.712923 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.178049 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.151566 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.858897 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.858207 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.267531 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.271051 Mulliken charges: 1 1 C -0.031521 2 C -0.154383 3 C -0.154765 4 C -0.023821 5 C -0.184796 6 C -0.159328 7 H 0.102566 8 H 0.096808 9 H 0.092074 10 H 0.113674 11 H 0.115661 12 H 0.150257 13 H 0.157625 14 H 0.090856 15 C 0.287384 16 O -0.200066 17 C 0.287077 18 C -0.178049 19 C -0.151566 20 H 0.141103 21 H 0.141793 22 O -0.267531 23 O -0.271051 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082153 2 C 0.034499 3 C 0.038657 4 C 0.091839 5 C -0.034539 6 C -0.001702 15 C 0.287384 16 O -0.200066 17 C 0.287077 18 C -0.036947 19 C -0.009773 22 O -0.267531 23 O -0.271051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9934 Y= -0.4552 Z= -1.6975 Tot= 5.2937 N-N= 4.637574869674D+02 E-N=-8.299935388203D+02 KE=-4.690230935626D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029808101 0.016352083 -0.040242800 2 6 0.001906351 0.056808128 -0.029593169 3 6 -0.058147339 -0.002793590 -0.014558576 4 6 -0.007902862 0.002896291 -0.025782823 5 6 -0.081343020 -0.042023954 -0.052457479 6 6 0.073523826 0.073716289 0.053262540 7 1 0.017884414 -0.005627680 0.028528682 8 1 -0.003778703 -0.020895915 0.030257954 9 1 0.003210258 -0.020185773 -0.026052746 10 1 -0.019129620 -0.011010621 -0.024143990 11 1 0.020757555 0.025968900 -0.004637811 12 1 -0.000922240 0.011378744 0.011844603 13 1 -0.013620422 -0.001897511 0.007480428 14 1 0.024082165 -0.005336870 -0.030517172 15 6 -0.072666436 -0.023948197 0.007864850 16 8 0.026907034 -0.058177120 0.009939990 17 6 0.055302528 0.036226464 0.021703707 18 6 0.044074851 0.041625149 0.067713755 19 6 -0.064482534 -0.046502961 0.058690735 20 1 0.032732063 -0.004959840 -0.004238928 21 1 -0.009299883 -0.021319768 -0.020609371 22 8 0.075067673 0.036473183 -0.017663985 23 8 -0.073963758 -0.036765430 -0.006788393 ------------------------------------------------------------------- Cartesian Forces: Max 0.081343020 RMS 0.036737690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081847371 RMS 0.019017576 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 --- 0.00445 0.00530 0.00626 0.00778 0.01289 Eigenvalues --- 0.01564 0.01902 0.02117 0.02193 0.02954 Eigenvalues --- 0.03656 0.04030 0.04613 0.04713 0.04989 Eigenvalues --- 0.05086 0.05341 0.05507 0.05894 0.06139 Eigenvalues --- 0.06430 0.06856 0.07134 0.07411 0.07615 Eigenvalues --- 0.07918 0.07965 0.08267 0.09161 0.09512 Eigenvalues --- 0.10075 0.12186 0.13530 0.15884 0.16000 Eigenvalues --- 0.16000 0.18643 0.21818 0.24058 0.24914 Eigenvalues --- 0.24997 0.25421 0.27490 0.28643 0.30236 Eigenvalues --- 0.32675 0.34279 0.35963 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38033 0.38393 Eigenvalues --- 0.40654 0.80209 0.802091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D69 D67 D68 D63 D77 1 0.48581 0.48449 0.48437 -0.45092 -0.12643 D76 D75 D71 D70 D62 1 -0.12241 -0.11854 0.10833 -0.07722 0.06875 QST in optimization variable space. Eigenvectors 1 and 27 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.02171 0.02171 -0.09850 0.07965 2 R2 0.14701 -0.14701 -0.00253 0.00530 3 R3 0.00000 0.00000 -0.00245 0.00626 4 R4 -0.48903 0.48903 0.00157 0.00778 5 R5 -0.00164 0.00164 -0.00320 0.01289 6 R6 0.00000 0.00000 0.00097 0.01564 7 R7 0.00000 0.00000 -0.00021 0.01902 8 R8 0.02681 -0.02681 -0.00789 0.02117 9 R9 0.00000 0.00000 0.00016 0.02193 10 R10 0.00000 0.00000 0.00495 0.02954 11 R11 0.08195 -0.08195 -0.00086 0.03656 12 R12 0.00000 0.00000 0.00365 0.04030 13 R13 -0.45393 0.45393 -0.00092 0.04613 14 R14 -0.11303 0.11303 0.00836 0.04713 15 R15 0.00000 0.00000 0.00995 0.04989 16 R16 0.00000 0.00000 0.00110 0.05086 17 R17 0.00249 -0.00249 -0.01052 0.05341 18 R18 -0.01064 0.01064 -0.01321 0.05507 19 R19 0.00000 0.00000 0.01470 0.05894 20 R20 0.01818 -0.01818 0.00404 0.06139 21 R21 0.00611 -0.00611 0.01532 0.06430 22 R22 0.00000 0.00000 0.00915 0.06856 23 R23 0.12335 -0.12335 -0.00589 0.07134 24 R24 0.00000 0.00000 -0.00882 0.07411 25 R25 0.00000 0.00000 0.00130 0.07615 26 A1 0.01297 -0.01297 0.00583 0.07918 27 A2 0.00843 -0.00843 -0.00236 0.00445 28 A3 -0.00457 0.00457 -0.00935 0.08267 29 A4 -0.01332 0.01332 -0.02471 0.09161 30 A5 -0.02039 0.02039 0.00749 0.09512 31 A6 0.01432 -0.01432 -0.00525 0.10075 32 A7 -0.01933 0.01933 0.00955 0.12186 33 A8 0.00387 -0.00387 -0.00793 0.13530 34 A9 0.00701 -0.00701 0.00297 0.15884 35 A10 0.00113 -0.00113 -0.00139 0.16000 36 A11 0.00964 -0.00964 0.00072 0.16000 37 A12 -0.00284 0.00284 -0.00533 0.18643 38 A13 0.01227 -0.01227 0.00723 0.21818 39 A14 0.00093 -0.00093 -0.00967 0.24058 40 A15 -0.00806 0.00806 0.02011 0.24914 41 A16 -0.00396 0.00396 0.02020 0.24997 42 A17 -0.00327 0.00327 -0.00314 0.25421 43 A18 0.00162 -0.00162 -0.00041 0.27490 44 A19 -0.00989 0.00989 -0.00519 0.28643 45 A20 -0.00929 0.00929 -0.00415 0.30236 46 A21 -0.00524 0.00524 -0.03962 0.32675 47 A22 0.01771 -0.01771 0.03699 0.34279 48 A23 0.00921 -0.00921 0.00845 0.35963 49 A24 -0.00485 0.00485 0.01610 0.37230 50 A25 -0.03190 0.03190 0.01440 0.37230 51 A26 0.01605 -0.01605 0.01377 0.37230 52 A27 0.01588 -0.01588 0.01665 0.37230 53 A28 0.02489 -0.02489 0.01827 0.37230 54 A29 -0.01234 0.01234 0.01396 0.37230 55 A30 -0.01252 0.01252 0.00783 0.37230 56 A31 -0.00396 0.00396 0.00775 0.37230 57 A32 0.00237 -0.00237 0.01877 0.37230 58 A33 0.00183 -0.00183 0.01385 0.37230 59 A34 0.01498 -0.01498 0.00646 0.38033 60 A35 0.01191 -0.01191 0.01647 0.38393 61 A36 -0.00508 0.00508 -0.00821 0.40654 62 A37 -0.00567 0.00567 -0.04092 0.80209 63 A38 0.07628 -0.07628 -0.03967 0.80209 64 A39 0.03268 -0.03268 0.000001000.00000 65 A40 -0.07461 0.07461 0.000001000.00000 66 A41 -0.05127 0.05127 0.000001000.00000 67 A42 -0.00341 0.00341 0.000001000.00000 68 A43 0.02591 -0.02591 0.000001000.00000 69 A44 -0.07766 0.07766 0.000001000.00000 70 A45 0.03273 -0.03273 0.000001000.00000 71 A46 0.05362 -0.05362 0.000001000.00000 72 A47 0.00252 -0.00252 0.000001000.00000 73 A48 0.01789 -0.01789 0.000001000.00000 74 A49 -0.03736 0.03736 0.000001000.00000 75 D1 0.03482 -0.03482 0.000001000.00000 76 D2 0.02910 -0.02910 0.000001000.00000 77 D3 0.03188 -0.03188 0.000001000.00000 78 D4 0.03916 -0.03916 0.000001000.00000 79 D5 0.03345 -0.03345 0.000001000.00000 80 D6 0.03623 -0.03623 0.000001000.00000 81 D7 0.01605 -0.01605 0.000001000.00000 82 D8 0.01033 -0.01033 0.000001000.00000 83 D9 0.01312 -0.01312 0.000001000.00000 84 D10 -0.04943 0.04943 0.000001000.00000 85 D11 -0.05770 0.05770 0.000001000.00000 86 D12 -0.03823 0.03823 0.000001000.00000 87 D13 -0.04649 0.04649 0.000001000.00000 88 D14 -0.04065 0.04065 0.000001000.00000 89 D15 -0.04891 0.04891 0.000001000.00000 90 D16 -0.10062 0.10062 0.000001000.00000 91 D17 -0.11484 0.11484 0.000001000.00000 92 D18 -0.10881 0.10881 0.000001000.00000 93 D19 -0.10049 0.10049 0.000001000.00000 94 D20 -0.11471 0.11471 0.000001000.00000 95 D21 -0.10868 0.10868 0.000001000.00000 96 D22 -0.12099 0.12099 0.000001000.00000 97 D23 -0.13521 0.13521 0.000001000.00000 98 D24 -0.12918 0.12918 0.000001000.00000 99 D25 -0.00145 0.00145 0.000001000.00000 100 D26 0.00175 -0.00175 0.000001000.00000 101 D27 -0.00074 0.00074 0.000001000.00000 102 D28 0.00427 -0.00427 0.000001000.00000 103 D29 0.00747 -0.00747 0.000001000.00000 104 D30 0.00498 -0.00498 0.000001000.00000 105 D31 0.00123 -0.00123 0.000001000.00000 106 D32 0.00443 -0.00443 0.000001000.00000 107 D33 0.00194 -0.00194 0.000001000.00000 108 D34 0.02762 -0.02762 0.000001000.00000 109 D35 0.03643 -0.03643 0.000001000.00000 110 D36 0.02396 -0.02396 0.000001000.00000 111 D37 0.01986 -0.01986 0.000001000.00000 112 D38 0.02867 -0.02867 0.000001000.00000 113 D39 0.01620 -0.01620 0.000001000.00000 114 D40 0.02257 -0.02257 0.000001000.00000 115 D41 0.03138 -0.03138 0.000001000.00000 116 D42 0.01891 -0.01891 0.000001000.00000 117 D43 -0.05580 0.05580 0.000001000.00000 118 D44 -0.06263 0.06263 0.000001000.00000 119 D45 -0.04981 0.04981 0.000001000.00000 120 D46 -0.05663 0.05663 0.000001000.00000 121 D47 -0.06313 0.06313 0.000001000.00000 122 D48 -0.06995 0.06995 0.000001000.00000 123 D49 -0.11310 0.11310 0.000001000.00000 124 D50 -0.10927 0.10927 0.000001000.00000 125 D51 -0.11734 0.11734 0.000001000.00000 126 D52 -0.10227 0.10227 0.000001000.00000 127 D53 -0.09844 0.09844 0.000001000.00000 128 D54 -0.10651 0.10651 0.000001000.00000 129 D55 -0.12821 0.12821 0.000001000.00000 130 D56 -0.12438 0.12438 0.000001000.00000 131 D57 -0.13245 0.13245 0.000001000.00000 132 D58 0.08056 -0.08056 0.000001000.00000 133 D59 0.08882 -0.08882 0.000001000.00000 134 D60 0.08739 -0.08739 0.000001000.00000 135 D61 0.09565 -0.09565 0.000001000.00000 136 D62 0.03835 -0.03835 0.000001000.00000 137 D63 0.02117 -0.02117 0.000001000.00000 138 D64 0.03748 -0.03748 0.000001000.00000 139 D65 0.03145 -0.03145 0.000001000.00000 140 D66 0.06494 -0.06494 0.000001000.00000 141 D67 0.05467 -0.05467 0.000001000.00000 142 D68 0.04864 -0.04864 0.000001000.00000 143 D69 0.08213 -0.08213 0.000001000.00000 144 D70 -0.10087 0.10087 0.000001000.00000 145 D71 -0.11738 0.11738 0.000001000.00000 146 D72 0.07117 -0.07117 0.000001000.00000 147 D73 0.11877 -0.11877 0.000001000.00000 148 D74 0.11482 -0.11482 0.000001000.00000 149 D75 0.08748 -0.08748 0.000001000.00000 150 D76 0.13508 -0.13508 0.000001000.00000 151 D77 0.13113 -0.13113 0.000001000.00000 152 D78 0.06719 -0.06719 0.000001000.00000 153 D79 -0.00479 0.00479 0.000001000.00000 154 D80 -0.00099 0.00099 0.000001000.00000 155 D81 -0.01091 0.01091 0.000001000.00000 156 D82 -0.08289 0.08289 0.000001000.00000 157 D83 -0.07909 0.07909 0.000001000.00000 158 D84 0.01172 -0.01172 0.000001000.00000 159 D85 -0.06026 0.06026 0.000001000.00000 160 D86 -0.05646 0.05646 0.000001000.00000 RFO step: Lambda0=1.460734576D-01 Lambda=-4.18545922D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.05288872 RMS(Int)= 0.00117794 Iteration 2 RMS(Cart)= 0.00157720 RMS(Int)= 0.00040689 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00040689 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97638 -0.01473 0.00000 0.00263 0.00236 2.97874 R2 2.69900 0.04165 0.00000 -0.06100 -0.06040 2.63859 R3 2.02201 0.02771 0.00000 0.01095 0.01095 2.03295 R4 3.60450 -0.07809 0.00000 0.18693 0.18692 3.79143 R5 2.93765 -0.00480 0.00000 -0.00390 -0.00369 2.93396 R6 2.02201 0.03653 0.00000 0.01443 0.01443 2.03644 R7 2.02201 0.03219 0.00000 0.01272 0.01272 2.03472 R8 2.84139 0.00994 0.00000 -0.00973 -0.00919 2.83220 R9 2.02201 0.03330 0.00000 0.01315 0.01315 2.03516 R10 2.02201 0.03758 0.00000 0.01484 0.01484 2.03685 R11 2.75869 0.01702 0.00000 -0.03561 -0.03610 2.72259 R12 2.02201 0.02882 0.00000 0.01138 0.01138 2.03339 R13 3.69809 -0.07259 0.00000 0.16738 0.16690 3.86499 R14 2.70783 -0.06839 0.00000 0.02883 0.02891 2.73674 R15 2.02201 0.01547 0.00000 0.00611 0.00611 2.02812 R16 2.02201 0.01560 0.00000 0.00616 0.00616 2.02817 R17 2.73054 -0.03531 0.00000 -0.01590 -0.01581 2.71472 R18 2.91581 -0.01931 0.00000 -0.00395 -0.00401 2.91180 R19 2.37803 -0.08185 0.00000 -0.01587 -0.01587 2.36217 R20 2.71650 -0.03081 0.00000 -0.02241 -0.02234 2.69416 R21 2.89577 -0.02305 0.00000 -0.01417 -0.01421 2.88156 R22 2.37803 -0.07933 0.00000 -0.01538 -0.01538 2.36265 R23 2.65733 0.06816 0.00000 -0.03278 -0.03282 2.62451 R24 2.02201 0.02792 0.00000 0.01103 0.01103 2.03303 R25 2.02201 0.02754 0.00000 0.01088 0.01088 2.03288 A1 1.82799 0.00357 0.00000 0.00155 0.00145 1.82943 A2 1.88735 0.00324 0.00000 -0.00156 -0.00144 1.88591 A3 2.03684 -0.00123 0.00000 -0.00457 -0.00488 2.03196 A4 1.97063 0.01106 0.00000 0.02301 0.02297 1.99360 A5 1.80618 -0.00973 0.00000 0.00093 0.00097 1.80715 A6 1.93348 -0.00594 0.00000 -0.01616 -0.01616 1.91732 A7 1.94269 0.00453 0.00000 0.01239 0.01161 1.95430 A8 1.80441 -0.00013 0.00000 -0.00048 -0.00018 1.80423 A9 1.99577 -0.00463 0.00000 -0.00872 -0.00858 1.98719 A10 1.92157 -0.00734 0.00000 -0.00470 -0.00457 1.91700 A11 1.87961 0.00664 0.00000 0.00091 0.00126 1.88087 A12 1.91908 0.00014 0.00000 0.00034 0.00020 1.91928 A13 1.84077 -0.00124 0.00000 -0.00386 -0.00361 1.83716 A14 1.89370 0.00061 0.00000 0.00305 0.00314 1.89684 A15 1.96634 -0.00081 0.00000 -0.00250 -0.00275 1.96359 A16 2.02991 -0.00317 0.00000 -0.00423 -0.00439 2.02552 A17 1.82964 0.00548 0.00000 0.00931 0.00933 1.83897 A18 1.90461 -0.00086 0.00000 -0.00193 -0.00189 1.90272 A19 1.93733 0.00625 0.00000 0.01642 0.01611 1.95344 A20 1.98977 0.00838 0.00000 0.01677 0.01660 2.00637 A21 1.73190 -0.01185 0.00000 -0.01101 -0.01088 1.72101 A22 1.89541 0.00409 0.00000 -0.00462 -0.00459 1.89082 A23 1.99028 -0.00371 0.00000 -0.01393 -0.01428 1.97599 A24 1.91743 -0.00429 0.00000 -0.00384 -0.00360 1.91383 A25 1.99958 0.01228 0.00000 0.02477 0.02358 2.02316 A26 2.14200 -0.00813 0.00000 -0.01405 -0.01346 2.12853 A27 2.14160 -0.00414 0.00000 -0.01074 -0.01015 2.13145 A28 1.94309 0.00646 0.00000 -0.00952 -0.00966 1.93343 A29 2.17033 -0.00269 0.00000 0.00514 0.00521 2.17554 A30 2.16976 -0.00377 0.00000 0.00438 0.00445 2.17421 A31 1.96347 -0.01438 0.00000 -0.00620 -0.00691 1.95656 A32 2.15948 -0.02114 0.00000 -0.01309 -0.01277 2.14671 A33 2.16013 0.03558 0.00000 0.01910 0.01940 2.17953 A34 1.76700 0.04198 0.00000 0.01318 0.01251 1.77951 A35 1.96496 -0.01546 0.00000 -0.01415 -0.01471 1.95026 A36 2.16810 -0.02054 0.00000 -0.00933 -0.00907 2.15903 A37 2.14744 0.03618 0.00000 0.02279 0.02303 2.17047 A38 1.93052 -0.00015 0.00000 -0.05511 -0.05383 1.87669 A39 1.86648 -0.00545 0.00000 -0.01770 -0.01818 1.84830 A40 1.90690 -0.00234 0.00000 0.03728 0.03682 1.94373 A41 1.84512 -0.00502 0.00000 0.02646 0.02498 1.87010 A42 1.95719 0.00372 0.00000 0.01047 0.01087 1.96806 A43 1.95512 0.00884 0.00000 -0.00497 -0.00443 1.95069 A44 1.98507 0.00555 0.00000 0.04552 0.04523 2.03030 A45 1.83465 -0.00159 0.00000 -0.01477 -0.01498 1.81967 A46 1.91776 -0.00633 0.00000 -0.04255 -0.04146 1.87631 A47 1.79580 -0.00667 0.00000 -0.00180 -0.00169 1.79412 A48 1.92045 0.00166 0.00000 -0.01130 -0.01121 1.90924 A49 2.00835 0.00789 0.00000 0.03108 0.03056 2.03891 D1 -1.20829 0.01714 0.00000 -0.00426 -0.00416 -1.21245 D2 0.85402 0.01060 0.00000 -0.00412 -0.00406 0.84996 D3 2.94007 0.00824 0.00000 -0.00864 -0.00844 2.93162 D4 2.96926 0.00071 0.00000 -0.03112 -0.03107 2.93820 D5 -1.25162 -0.00582 0.00000 -0.03098 -0.03096 -1.28258 D6 0.83443 -0.00819 0.00000 -0.03550 -0.03534 0.79909 D7 0.77646 0.00693 0.00000 -0.00440 -0.00449 0.77197 D8 2.83877 0.00039 0.00000 -0.00426 -0.00438 2.83438 D9 -1.35837 -0.00197 0.00000 -0.00878 -0.00877 -1.36713 D10 0.90142 -0.00628 0.00000 0.02725 0.02697 0.92839 D11 -2.23665 -0.00609 0.00000 0.02798 0.02772 -2.20893 D12 2.95087 0.00551 0.00000 0.03820 0.03826 2.98913 D13 -0.18720 0.00570 0.00000 0.03892 0.03901 -0.14819 D14 -1.24088 -0.00198 0.00000 0.03127 0.03137 -1.20951 D15 1.90424 -0.00179 0.00000 0.03199 0.03212 1.93636 D16 -2.58328 -0.00060 0.00000 0.04988 0.05030 -2.53298 D17 -0.63211 -0.00687 0.00000 0.06040 0.06050 -0.57161 D18 1.53840 -0.00195 0.00000 0.06433 0.06522 1.60363 D19 -0.58625 -0.00327 0.00000 0.05015 0.05031 -0.53594 D20 1.36491 -0.00953 0.00000 0.06067 0.06051 1.42542 D21 -2.74776 -0.00462 0.00000 0.06460 0.06523 -2.68252 D22 1.53041 0.00107 0.00000 0.06972 0.06978 1.60019 D23 -2.80161 -0.00519 0.00000 0.08024 0.07998 -2.72163 D24 -0.63109 -0.00028 0.00000 0.08417 0.08470 -0.54639 D25 0.32014 -0.00144 0.00000 -0.00343 -0.00334 0.31680 D26 2.50656 -0.00565 0.00000 -0.00909 -0.00900 2.49756 D27 -1.66584 -0.00683 0.00000 -0.01104 -0.01099 -1.67682 D28 -1.67018 0.00045 0.00000 -0.00719 -0.00707 -1.67725 D29 0.51625 -0.00376 0.00000 -0.01286 -0.01273 0.50352 D30 2.62704 -0.00494 0.00000 -0.01480 -0.01472 2.61231 D31 2.52070 0.00051 0.00000 -0.00544 -0.00543 2.51527 D32 -1.57606 -0.00371 0.00000 -0.01111 -0.01109 -1.58715 D33 0.53473 -0.00489 0.00000 -0.01305 -0.01308 0.52165 D34 0.75975 -0.01221 0.00000 -0.02671 -0.02680 0.73295 D35 2.90687 0.00435 0.00000 -0.00748 -0.00710 2.89976 D36 -1.33970 -0.00413 0.00000 -0.01155 -0.01103 -1.35073 D37 -1.33937 -0.01013 0.00000 -0.02517 -0.02549 -1.36486 D38 0.80775 0.00642 0.00000 -0.00595 -0.00579 0.80195 D39 2.84436 -0.00206 0.00000 -0.01002 -0.00971 2.83465 D40 2.83901 -0.01115 0.00000 -0.02699 -0.02726 2.81176 D41 -1.29705 0.00541 0.00000 -0.00777 -0.00756 -1.30461 D42 0.73956 -0.00308 0.00000 -0.01183 -0.01148 0.72808 D43 -1.13414 0.01487 0.00000 0.05483 0.05516 -1.07898 D44 2.01241 0.01266 0.00000 0.05995 0.06012 2.07253 D45 2.94846 -0.00312 0.00000 0.02531 0.02567 2.97413 D46 -0.18817 -0.00534 0.00000 0.03043 0.03063 -0.15754 D47 0.80419 0.00192 0.00000 0.04333 0.04324 0.84744 D48 -2.33244 -0.00030 0.00000 0.04845 0.04820 -2.28424 D49 -2.79935 -0.00988 0.00000 0.05463 0.05503 -2.74431 D50 1.48278 -0.00085 0.00000 0.06112 0.06123 1.54401 D51 -0.63672 -0.00690 0.00000 0.05637 0.05666 -0.58006 D52 1.42373 -0.00864 0.00000 0.04775 0.04845 1.47217 D53 -0.57733 0.00040 0.00000 0.05423 0.05464 -0.52269 D54 -2.69684 -0.00565 0.00000 0.04949 0.05008 -2.64676 D55 -0.70849 -0.00811 0.00000 0.06652 0.06690 -0.64159 D56 -2.70955 0.00092 0.00000 0.07301 0.07310 -2.63645 D57 1.45413 -0.00513 0.00000 0.06826 0.06854 1.52267 D58 0.17854 -0.00305 0.00000 -0.05770 -0.05777 0.12076 D59 -2.96658 -0.00323 0.00000 -0.05842 -0.05852 -3.02510 D60 -2.96802 -0.00084 0.00000 -0.06283 -0.06275 -3.03077 D61 0.17005 -0.00103 0.00000 -0.06355 -0.06350 0.10655 D62 -0.25572 -0.00576 0.00000 -0.02639 -0.02660 -0.28232 D63 2.90088 -0.01001 0.00000 -0.01309 -0.01331 2.88756 D64 2.38154 -0.00859 0.00000 -0.02301 -0.02303 2.35850 D65 0.40694 -0.00530 0.00000 -0.02448 -0.02443 0.38251 D66 -1.74160 -0.01157 0.00000 -0.05435 -0.05375 -1.79535 D67 -0.77507 -0.00490 0.00000 -0.03664 -0.03695 -0.81201 D68 -2.74967 -0.00161 0.00000 -0.03810 -0.03834 -2.78801 D69 1.38498 -0.00788 0.00000 -0.06798 -0.06766 1.31732 D70 0.02180 0.00323 0.00000 0.06568 0.06537 0.08718 D71 -3.04313 -0.00106 0.00000 0.07445 0.07426 -2.96887 D72 -1.78254 0.00318 0.00000 -0.04729 -0.04664 -1.82918 D73 0.23191 -0.00607 0.00000 -0.08057 -0.08084 0.15107 D74 2.36720 0.00369 0.00000 -0.06305 -0.06259 2.30461 D75 1.28343 0.00456 0.00000 -0.05754 -0.05724 1.22620 D76 -2.98529 -0.00469 0.00000 -0.09082 -0.09144 -3.07673 D77 -0.85001 0.00508 0.00000 -0.07330 -0.07319 -0.92320 D78 -0.37756 -0.00599 0.00000 -0.04743 -0.04601 -0.42357 D79 1.70483 -0.00338 0.00000 -0.00355 -0.00258 1.70226 D80 -2.48966 -0.00162 0.00000 -0.00212 -0.00110 -2.49075 D81 -2.43539 -0.00072 0.00000 0.01139 0.01242 -2.42296 D82 -0.35299 0.00189 0.00000 0.05526 0.05586 -0.29713 D83 1.73570 0.00365 0.00000 0.05670 0.05734 1.79304 D84 1.71118 -0.00721 0.00000 -0.01595 -0.01516 1.69602 D85 -2.48961 -0.00460 0.00000 0.02793 0.02827 -2.46134 D86 -0.40091 -0.00284 0.00000 0.02936 0.02975 -0.37116 Item Value Threshold Converged? Maximum Force 0.081847 0.000450 NO RMS Force 0.019018 0.000300 NO Maximum Displacement 0.279412 0.001800 NO RMS Displacement 0.052929 0.001200 NO Predicted change in Energy= 2.789548D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.511788 -0.533214 -1.729301 2 6 0 -3.150665 -1.246683 -1.378636 3 6 0 -2.007303 -0.226356 -1.129289 4 6 0 -2.694175 1.080028 -0.868958 5 6 0 -3.847121 0.921722 -0.019625 6 6 0 -4.907533 0.084661 -0.541353 7 1 0 -1.380606 -0.597591 -0.336018 8 1 0 -3.374144 -1.775550 -0.466684 9 1 0 -2.814930 -1.938681 -2.132139 10 1 0 -5.197397 -1.280742 -2.087730 11 1 0 -2.067050 1.846914 -0.448925 12 1 0 -3.918337 1.403063 0.936967 13 1 0 -5.865535 -0.045815 -0.075418 14 1 0 -1.402947 -0.061455 -2.006404 15 6 0 -5.387755 2.154330 -2.802415 16 8 0 -4.742651 3.430805 -2.937252 17 6 0 -3.364330 3.075016 -2.858333 18 6 0 -3.173779 1.563331 -2.797560 19 6 0 -4.413086 0.984377 -3.037949 20 1 0 -2.427736 1.209777 -3.487371 21 1 0 -4.575831 0.576061 -4.019806 22 8 0 -6.606659 2.030384 -2.554583 23 8 0 -2.437797 3.907815 -2.752801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576281 0.000000 3 C 2.593574 1.552584 0.000000 4 C 2.578072 2.425229 1.498734 0.000000 5 C 2.341284 2.652158 2.436056 1.440733 0.000000 6 C 1.396282 2.357987 2.975523 2.448884 1.448221 7 H 3.427781 2.154410 1.076960 2.196336 2.914123 8 H 2.105193 1.077636 2.169631 2.962854 2.774679 9 H 2.239853 1.076729 2.142435 3.274570 3.702707 10 H 1.075792 2.166354 3.493857 3.650309 3.309252 11 H 3.644327 3.407187 2.182868 1.076024 2.051568 12 H 3.348184 3.601734 3.252149 2.205513 1.073233 13 H 2.192149 3.242064 4.003647 3.457564 2.239025 14 H 3.156618 2.203038 1.077854 2.064955 3.299684 15 C 3.023538 4.312610 4.460322 3.485363 3.411274 16 O 4.150408 5.180985 4.911791 3.741691 3.950951 17 C 3.951037 4.572990 3.966128 2.895980 3.595556 18 C 2.706833 3.148025 2.710494 2.045265 2.929500 19 C 2.006336 3.053630 3.301008 2.769175 3.071567 20 H 3.236063 3.317166 2.792812 2.635131 3.758044 21 H 2.545782 3.511307 3.949215 3.704383 4.080679 22 O 3.411980 4.905703 5.317746 4.364865 3.907709 23 O 5.007167 5.381947 4.462341 3.407488 4.286396 6 7 8 9 10 6 C 0.000000 7 H 3.598173 0.000000 8 H 2.411896 2.319236 0.000000 9 H 3.317152 2.661176 1.764390 0.000000 10 H 2.083177 4.254772 2.489353 2.472045 0.000000 11 H 3.344013 2.541566 3.851111 4.209900 4.718791 12 H 2.214074 3.473210 3.517096 4.669493 4.241178 13 H 1.073260 4.526252 3.058121 4.137539 2.453742 14 H 3.801296 1.754460 3.032239 2.352336 3.986368 15 C 3.102667 5.451002 4.995420 4.880720 3.513791 16 O 4.118762 5.856427 5.923061 5.761571 4.809070 17 C 4.085596 4.877015 5.408148 5.095719 4.788172 18 C 3.206686 3.734199 4.076917 3.582687 3.561971 19 C 2.699437 4.358783 3.912544 3.452370 2.578531 20 H 4.011771 3.780752 4.351140 3.449545 3.979034 21 H 3.528617 5.015697 4.427053 3.603884 2.750814 22 O 3.275052 6.256190 5.412357 5.505374 3.628708 23 O 5.060297 5.220840 6.197072 5.891431 5.914291 11 12 13 14 15 11 H 0.000000 12 H 2.354775 0.000000 13 H 4.260331 2.629781 0.000000 14 H 2.551205 4.139497 4.862473 0.000000 15 C 4.081728 4.087367 3.536301 4.628394 0.000000 16 O 3.982377 4.449809 4.640889 4.920974 1.436569 17 C 2.999403 4.184095 4.872394 3.796085 2.223744 18 C 2.611773 3.811397 4.152705 2.530159 2.291504 19 C 3.598736 4.027411 3.456515 3.349446 1.540859 20 H 3.125411 4.672689 5.003639 2.204425 3.181675 21 H 4.545354 5.068119 4.196220 3.811484 2.152253 22 O 5.007545 4.451015 3.317549 5.635150 1.250004 23 O 3.113295 4.698954 5.877836 4.169307 3.432117 16 17 18 19 20 16 O 0.000000 17 C 1.425687 0.000000 18 C 2.443017 1.524858 0.000000 19 C 2.470580 2.345831 1.388833 0.000000 20 H 3.254909 2.179911 1.075835 2.048024 0.000000 21 H 3.057666 3.010237 2.105787 1.075756 2.302042 22 O 2.362655 3.419973 3.473016 2.477809 4.359689 23 O 2.360914 1.250262 2.457697 3.539713 2.796265 21 22 23 21 H 0.000000 22 O 2.895893 0.000000 23 O 4.156570 4.576402 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 -1.499095 1.101096 -0.523533 2 6 0 -2.613568 0.004263 -0.722454 3 6 0 -2.153384 -1.389828 -0.217225 4 6 0 -0.989665 -1.117334 0.687047 5 6 0 -1.223723 0.022715 1.536292 6 6 0 -1.423351 1.286752 0.858277 7 1 0 -2.995147 -1.888884 0.232466 8 1 0 -3.427785 0.363069 -0.114500 9 1 0 -2.938006 -0.106838 -1.743112 10 1 0 -1.793615 1.978859 -1.071365 11 1 0 -0.692329 -1.945460 1.306423 12 1 0 -1.239453 -0.059699 2.606240 13 1 0 -1.505982 2.236205 1.351833 14 1 0 -1.761284 -2.006894 -1.009221 15 6 0 1.502623 1.164681 -0.166572 16 8 0 2.484873 0.176213 0.182494 17 6 0 1.795509 -1.038759 -0.102469 18 6 0 0.435157 -0.779953 -0.740947 19 6 0 0.370061 0.576846 -1.030284 20 1 0 0.264260 -1.382977 -1.615348 21 1 0 0.519025 0.861925 -2.056827 22 8 0 1.592839 2.363984 0.174078 23 8 0 2.218154 -2.169220 0.224005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2678526 0.7862107 0.5965695 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.0095650258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.001051 0.002287 0.007110 Ang= -0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.347655582214E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 1.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033413179 -0.009647708 -0.049947568 2 6 0.002630803 0.048936583 -0.031041060 3 6 -0.052996026 -0.003828281 -0.018187060 4 6 0.000703223 0.003958058 -0.018664500 5 6 -0.088397818 -0.047661950 -0.041333326 6 6 0.067264778 0.093239821 0.068216142 7 1 0.015083621 -0.003534724 0.024325070 8 1 -0.002045573 -0.018500177 0.024905819 9 1 0.002031128 -0.016902249 -0.022095260 10 1 -0.015632250 -0.007027300 -0.024421860 11 1 0.018798233 0.023096299 -0.008282736 12 1 -0.002842038 0.010626546 0.010232047 13 1 -0.011750927 0.000923654 0.007236907 14 1 0.020163755 -0.004845577 -0.025561347 15 6 -0.065161576 -0.023078138 0.006707415 16 8 0.016780970 -0.046640285 0.012212138 17 6 0.050425197 0.023593382 0.022894996 18 6 0.057924655 0.040174725 0.055959857 19 6 -0.069815333 -0.038162292 0.044191243 20 1 0.031440581 -0.005437682 0.001226073 21 1 -0.009037125 -0.021814424 -0.013686827 22 8 0.062146032 0.028460775 -0.014237120 23 8 -0.061127489 -0.025929055 -0.010649046 ------------------------------------------------------------------- Cartesian Forces: Max 0.093239821 RMS 0.035051821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073842713 RMS 0.017937327 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 --- 0.00445 0.00519 0.00617 0.00807 0.01211 Eigenvalues --- 0.01553 0.01558 0.01865 0.02175 0.02219 Eigenvalues --- 0.02921 0.03601 0.04104 0.04483 0.04747 Eigenvalues --- 0.05031 0.05132 0.05200 0.05396 0.05801 Eigenvalues --- 0.05969 0.06500 0.06851 0.07118 0.07461 Eigenvalues --- 0.07593 0.08028 0.08383 0.09151 0.09582 Eigenvalues --- 0.10120 0.12044 0.13564 0.15877 0.15977 Eigenvalues --- 0.16000 0.18637 0.21783 0.24050 0.24843 Eigenvalues --- 0.24966 0.25462 0.27474 0.28636 0.30252 Eigenvalues --- 0.32631 0.34340 0.35929 0.37218 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37270 0.37994 0.38308 Eigenvalues --- 0.40748 0.80208 0.802431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D69 D67 D68 D63 D77 1 0.47726 0.47687 0.47674 -0.43345 -0.16098 D76 D75 D71 D70 D62 1 -0.15888 -0.15492 0.13955 -0.07551 0.06871 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.02473 0.02473 -0.11207 0.01558 2 R2 0.14943 -0.14943 -0.00208 0.00519 3 R3 0.00494 -0.00494 -0.00085 0.00617 4 R4 -0.51693 0.51693 -0.00093 0.00807 5 R5 -0.00431 0.00431 0.00430 0.01211 6 R6 0.00652 -0.00652 0.00118 0.01553 7 R7 0.00574 -0.00574 -0.00158 0.00445 8 R8 0.02686 -0.02686 0.00135 0.01865 9 R9 0.00594 -0.00594 -0.00024 0.02175 10 R10 0.00671 -0.00671 -0.00389 0.02219 11 R11 0.08556 -0.08556 0.00577 0.02921 12 R12 0.00514 -0.00514 0.00256 0.03601 13 R13 -0.47741 0.47741 0.00255 0.04104 14 R14 -0.12886 0.12886 0.00614 0.04483 15 R15 0.00276 -0.00276 -0.00519 0.04747 16 R16 0.00278 -0.00278 -0.00260 0.05031 17 R17 -0.00466 0.00466 -0.00837 0.05132 18 R18 -0.00982 0.00982 0.00993 0.05200 19 R19 -0.00717 0.00717 0.00165 0.05396 20 R20 0.01092 -0.01092 0.00525 0.05801 21 R21 0.00048 -0.00048 0.00665 0.05969 22 R22 -0.00695 0.00695 0.01325 0.06500 23 R23 0.13630 -0.13630 -0.00678 0.06851 24 R24 0.00498 -0.00498 -0.00332 0.07118 25 R25 0.00491 -0.00491 -0.00718 0.07461 26 A1 0.01737 -0.01737 0.00495 0.07593 27 A2 0.00878 -0.00878 0.00580 0.08028 28 A3 -0.00698 0.00698 -0.00976 0.08383 29 A4 -0.00668 0.00668 -0.02685 0.09151 30 A5 -0.02458 0.02458 0.00395 0.09582 31 A6 0.01037 -0.01037 0.00640 0.10120 32 A7 -0.01595 0.01595 0.00951 0.12044 33 A8 0.00342 -0.00342 -0.00726 0.13564 34 A9 0.00451 -0.00451 0.00040 0.15877 35 A10 -0.00147 0.00147 -0.00146 0.15977 36 A11 0.01168 -0.01168 -0.00109 0.16000 37 A12 -0.00294 0.00294 -0.00770 0.18637 38 A13 0.01129 -0.01129 0.00658 0.21783 39 A14 0.00182 -0.00182 -0.00966 0.24050 40 A15 -0.00910 0.00910 0.02212 0.24843 41 A16 -0.00553 0.00553 -0.01198 0.24966 42 A17 0.00019 -0.00019 -0.00277 0.25462 43 A18 0.00084 -0.00084 -0.00013 0.27474 44 A19 -0.00497 0.00497 -0.00304 0.28636 45 A20 -0.00281 0.00281 -0.00387 0.30252 46 A21 -0.01237 0.01237 -0.03778 0.32631 47 A22 0.01744 -0.01744 0.03453 0.34340 48 A23 0.00976 -0.00976 0.00506 0.35929 49 A24 -0.00968 0.00968 0.01695 0.37218 50 A25 -0.02396 0.02396 0.00000 0.37230 51 A26 0.01136 -0.01136 0.00000 0.37230 52 A27 0.01265 -0.01265 0.00000 0.37230 53 A28 0.02595 -0.02595 0.00000 0.37230 54 A29 -0.01267 0.01267 0.00000 0.37230 55 A30 -0.01324 0.01324 0.00000 0.37230 56 A31 -0.00788 0.00788 0.00000 0.37230 57 A32 -0.00289 0.00289 0.00000 0.37230 58 A33 0.01096 -0.01096 0.03862 0.37270 59 A34 0.02727 -0.02727 0.00989 0.37994 60 A35 0.00905 -0.00905 0.02193 0.38308 61 A36 -0.00774 0.00774 -0.00474 0.40748 62 A37 -0.00253 0.00253 0.00003 0.80208 63 A38 0.06452 -0.06452 -0.04557 0.80243 64 A39 0.02810 -0.02810 0.000001000.00000 65 A40 -0.07467 0.07467 0.000001000.00000 66 A41 -0.04597 0.04597 0.000001000.00000 67 A42 -0.00218 0.00218 0.000001000.00000 68 A43 0.03421 -0.03421 0.000001000.00000 69 A44 -0.07731 0.07731 0.000001000.00000 70 A45 0.03642 -0.03642 0.000001000.00000 71 A46 0.04114 -0.04114 0.000001000.00000 72 A47 -0.00028 0.00028 0.000001000.00000 73 A48 0.02070 -0.02070 0.000001000.00000 74 A49 -0.02899 0.02899 0.000001000.00000 75 D1 0.04105 -0.04105 0.000001000.00000 76 D2 0.03356 -0.03356 0.000001000.00000 77 D3 0.03454 -0.03454 0.000001000.00000 78 D4 0.03474 -0.03474 0.000001000.00000 79 D5 0.02725 -0.02725 0.000001000.00000 80 D6 0.02823 -0.02823 0.000001000.00000 81 D7 0.01880 -0.01880 0.000001000.00000 82 D8 0.01131 -0.01131 0.000001000.00000 83 D9 0.01229 -0.01229 0.000001000.00000 84 D10 -0.04713 0.04713 0.000001000.00000 85 D11 -0.05734 0.05734 0.000001000.00000 86 D12 -0.02870 0.02870 0.000001000.00000 87 D13 -0.03890 0.03890 0.000001000.00000 88 D14 -0.03565 0.03565 0.000001000.00000 89 D15 -0.04586 0.04586 0.000001000.00000 90 D16 -0.10022 0.10022 0.000001000.00000 91 D17 -0.11426 0.11426 0.000001000.00000 92 D18 -0.10625 0.10625 0.000001000.00000 93 D19 -0.09856 0.09856 0.000001000.00000 94 D20 -0.11260 0.11260 0.000001000.00000 95 D21 -0.10459 0.10459 0.000001000.00000 96 D22 -0.11539 0.11539 0.000001000.00000 97 D23 -0.12942 0.12942 0.000001000.00000 98 D24 -0.12141 0.12141 0.000001000.00000 99 D25 -0.00430 0.00430 0.000001000.00000 100 D26 -0.00309 0.00309 0.000001000.00000 101 D27 -0.00662 0.00662 0.000001000.00000 102 D28 0.00162 -0.00162 0.000001000.00000 103 D29 0.00283 -0.00283 0.000001000.00000 104 D30 -0.00070 0.00070 0.000001000.00000 105 D31 -0.00098 0.00098 0.000001000.00000 106 D32 0.00023 -0.00023 0.000001000.00000 107 D33 -0.00330 0.00330 0.000001000.00000 108 D34 0.02209 -0.02209 0.000001000.00000 109 D35 0.03947 -0.03947 0.000001000.00000 110 D36 0.01962 -0.01962 0.000001000.00000 111 D37 0.01493 -0.01493 0.000001000.00000 112 D38 0.03231 -0.03231 0.000001000.00000 113 D39 0.01246 -0.01246 0.000001000.00000 114 D40 0.01710 -0.01710 0.000001000.00000 115 D41 0.03448 -0.03448 0.000001000.00000 116 D42 0.01463 -0.01463 0.000001000.00000 117 D43 -0.04491 0.04491 0.000001000.00000 118 D44 -0.05028 0.05028 0.000001000.00000 119 D45 -0.05098 0.05098 0.000001000.00000 120 D46 -0.05635 0.05635 0.000001000.00000 121 D47 -0.05749 0.05749 0.000001000.00000 122 D48 -0.06285 0.06285 0.000001000.00000 123 D49 -0.11571 0.11571 0.000001000.00000 124 D50 -0.10588 0.10588 0.000001000.00000 125 D51 -0.12239 0.12239 0.000001000.00000 126 D52 -0.10684 0.10684 0.000001000.00000 127 D53 -0.09701 0.09701 0.000001000.00000 128 D54 -0.11352 0.11352 0.000001000.00000 129 D55 -0.12884 0.12884 0.000001000.00000 130 D56 -0.11901 0.11901 0.000001000.00000 131 D57 -0.13553 0.13553 0.000001000.00000 132 D58 0.07338 -0.07338 0.000001000.00000 133 D59 0.08358 -0.08358 0.000001000.00000 134 D60 0.07875 -0.07875 0.000001000.00000 135 D61 0.08895 -0.08895 0.000001000.00000 136 D62 0.02579 -0.02579 0.000001000.00000 137 D63 0.01837 -0.01837 0.000001000.00000 138 D64 0.04415 -0.04415 0.000001000.00000 139 D65 0.03589 -0.03589 0.000001000.00000 140 D66 0.05951 -0.05951 0.000001000.00000 141 D67 0.05146 -0.05146 0.000001000.00000 142 D68 0.04320 -0.04320 0.000001000.00000 143 D69 0.06682 -0.06682 0.000001000.00000 144 D70 -0.08454 0.08454 0.000001000.00000 145 D71 -0.06920 0.06920 0.000001000.00000 146 D72 0.06843 -0.06843 0.000001000.00000 147 D73 0.10933 -0.10933 0.000001000.00000 148 D74 0.11866 -0.11866 0.000001000.00000 149 D75 0.05268 -0.05268 0.000001000.00000 150 D76 0.09358 -0.09358 0.000001000.00000 151 D77 0.10291 -0.10291 0.000001000.00000 152 D78 0.05500 -0.05500 0.000001000.00000 153 D79 -0.01592 0.01592 0.000001000.00000 154 D80 -0.00623 0.00623 0.000001000.00000 155 D81 -0.01093 0.01093 0.000001000.00000 156 D82 -0.08185 0.08185 0.000001000.00000 157 D83 -0.07216 0.07216 0.000001000.00000 158 D84 0.00157 -0.00157 0.000001000.00000 159 D85 -0.06935 0.06935 0.000001000.00000 160 D86 -0.05966 0.05966 0.000001000.00000 RFO step: Lambda0=1.201285225D-01 Lambda=-3.49270591D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.04920976 RMS(Int)= 0.00100242 Iteration 2 RMS(Cart)= 0.00128097 RMS(Int)= 0.00039674 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00039674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97874 -0.01411 0.00000 0.00109 0.00087 2.97961 R2 2.63859 0.06355 0.00000 -0.04147 -0.04087 2.59772 R3 2.03295 0.02298 0.00000 0.00892 0.00892 2.04187 R4 3.79143 -0.06938 0.00000 0.19670 0.19660 3.98803 R5 2.93396 -0.00417 0.00000 -0.00369 -0.00354 2.93042 R6 2.03644 0.03058 0.00000 0.01197 0.01197 2.04841 R7 2.03472 0.02696 0.00000 0.01056 0.01056 2.04528 R8 2.83220 0.01048 0.00000 -0.00782 -0.00737 2.82483 R9 2.03516 0.02791 0.00000 0.01094 0.01094 2.04610 R10 2.03685 0.03137 0.00000 0.01225 0.01225 2.04910 R11 2.72259 0.02780 0.00000 -0.02975 -0.03018 2.69241 R12 2.03339 0.02418 0.00000 0.00949 0.00949 2.04288 R13 3.86499 -0.06576 0.00000 0.17244 0.17203 4.03702 R14 2.73674 -0.07311 0.00000 0.02373 0.02387 2.76061 R15 2.02812 0.01407 0.00000 0.00590 0.00590 2.03402 R16 2.02817 0.01352 0.00000 0.00545 0.00545 2.03362 R17 2.71472 -0.02614 0.00000 -0.01124 -0.01114 2.70358 R18 2.91180 -0.01684 0.00000 -0.00527 -0.00541 2.90639 R19 2.36217 -0.06624 0.00000 -0.01253 -0.01253 2.34964 R20 2.69416 -0.01828 0.00000 -0.01488 -0.01478 2.67938 R21 2.88156 -0.02051 0.00000 -0.01256 -0.01255 2.86902 R22 2.36265 -0.06347 0.00000 -0.01188 -0.01188 2.35077 R23 2.62451 0.07384 0.00000 -0.02528 -0.02526 2.59925 R24 2.03303 0.02280 0.00000 0.00873 0.00873 2.04176 R25 2.03288 0.02214 0.00000 0.00835 0.00835 2.04123 A1 1.82943 0.00518 0.00000 0.00768 0.00755 1.83699 A2 1.88591 0.00309 0.00000 0.00136 0.00124 1.88715 A3 2.03196 -0.00030 0.00000 -0.00651 -0.00681 2.02515 A4 1.99360 0.01276 0.00000 0.02651 0.02636 2.01997 A5 1.80715 -0.01271 0.00000 -0.00656 -0.00652 1.80063 A6 1.91732 -0.00706 0.00000 -0.01957 -0.01941 1.89791 A7 1.95430 0.00290 0.00000 0.00907 0.00839 1.96270 A8 1.80423 0.00092 0.00000 0.00039 0.00067 1.80490 A9 1.98719 -0.00466 0.00000 -0.00782 -0.00772 1.97947 A10 1.91700 -0.00772 0.00000 -0.00464 -0.00456 1.91244 A11 1.88087 0.00806 0.00000 0.00311 0.00343 1.88430 A12 1.91928 -0.00036 0.00000 -0.00051 -0.00062 1.91865 A13 1.83716 0.00122 0.00000 0.00135 0.00152 1.83868 A14 1.89684 -0.00018 0.00000 0.00226 0.00238 1.89922 A15 1.96359 -0.00108 0.00000 -0.00340 -0.00363 1.95995 A16 2.02552 -0.00438 0.00000 -0.00624 -0.00638 2.01913 A17 1.83897 0.00478 0.00000 0.00750 0.00756 1.84652 A18 1.90272 -0.00033 0.00000 -0.00160 -0.00157 1.90115 A19 1.95344 0.00794 0.00000 0.02042 0.02000 1.97344 A20 2.00637 0.00864 0.00000 0.01542 0.01514 2.02151 A21 1.72101 -0.01492 0.00000 -0.01679 -0.01662 1.70439 A22 1.89082 0.00269 0.00000 -0.00096 -0.00102 1.88980 A23 1.97599 -0.00107 0.00000 -0.01482 -0.01508 1.96091 A24 1.91383 -0.00478 0.00000 -0.00532 -0.00504 1.90879 A25 2.02316 0.01104 0.00000 0.01956 0.01850 2.04166 A26 2.12853 -0.00588 0.00000 -0.00913 -0.00862 2.11991 A27 2.13145 -0.00514 0.00000 -0.01049 -0.00997 2.12148 A28 1.93343 0.00616 0.00000 -0.00589 -0.00589 1.92754 A29 2.17554 -0.00035 0.00000 0.00676 0.00676 2.18230 A30 2.17421 -0.00582 0.00000 -0.00088 -0.00088 2.17333 A31 1.95656 -0.01415 0.00000 -0.00708 -0.00769 1.94887 A32 2.14671 -0.01859 0.00000 -0.01189 -0.01159 2.13512 A33 2.17953 0.03285 0.00000 0.01893 0.01924 2.19877 A34 1.77951 0.03899 0.00000 0.01168 0.01127 1.79077 A35 1.95026 -0.01412 0.00000 -0.01354 -0.01388 1.93637 A36 2.15903 -0.01896 0.00000 -0.01043 -0.01031 2.14872 A37 2.17047 0.03318 0.00000 0.02491 0.02505 2.19552 A38 1.87669 -0.00031 0.00000 -0.05151 -0.05038 1.82631 A39 1.84830 -0.00539 0.00000 -0.01559 -0.01600 1.83230 A40 1.94373 -0.00303 0.00000 0.03194 0.03145 1.97518 A41 1.87010 -0.00668 0.00000 0.01971 0.01835 1.88845 A42 1.96806 0.00487 0.00000 0.01484 0.01519 1.98325 A43 1.95069 0.00950 0.00000 -0.00335 -0.00292 1.94777 A44 2.03030 0.00583 0.00000 0.04385 0.04354 2.07384 A45 1.81967 -0.00425 0.00000 -0.01936 -0.01959 1.80008 A46 1.87631 -0.00689 0.00000 -0.04158 -0.04041 1.83590 A47 1.79412 -0.00417 0.00000 0.00218 0.00236 1.79648 A48 1.90924 0.00205 0.00000 -0.00898 -0.00901 1.90023 A49 2.03891 0.00828 0.00000 0.03047 0.02984 2.06875 D1 -1.21245 0.02018 0.00000 0.00569 0.00584 -1.20662 D2 0.84996 0.01299 0.00000 0.00484 0.00493 0.85488 D3 2.93162 0.01071 0.00000 0.00040 0.00061 2.93224 D4 2.93820 0.00076 0.00000 -0.03033 -0.03022 2.90797 D5 -1.28258 -0.00643 0.00000 -0.03118 -0.03113 -1.31371 D6 0.79909 -0.00871 0.00000 -0.03562 -0.03545 0.76364 D7 0.77197 0.00786 0.00000 -0.00059 -0.00067 0.77130 D8 2.83438 0.00067 0.00000 -0.00144 -0.00158 2.83281 D9 -1.36713 -0.00160 0.00000 -0.00588 -0.00589 -1.37303 D10 0.92839 -0.00866 0.00000 0.01567 0.01550 0.94388 D11 -2.20893 -0.00756 0.00000 0.01752 0.01731 -2.19163 D12 2.98913 0.00538 0.00000 0.03664 0.03695 3.02608 D13 -0.14819 0.00648 0.00000 0.03849 0.03876 -0.10943 D14 -1.20951 -0.00474 0.00000 0.02260 0.02284 -1.18667 D15 1.93636 -0.00364 0.00000 0.02444 0.02465 1.96100 D16 -2.53298 -0.00181 0.00000 0.04518 0.04560 -2.48738 D17 -0.57161 -0.00680 0.00000 0.05643 0.05642 -0.51519 D18 1.60363 -0.00309 0.00000 0.05947 0.06041 1.66404 D19 -0.53594 -0.00395 0.00000 0.04706 0.04724 -0.48870 D20 1.42542 -0.00895 0.00000 0.05831 0.05806 1.48349 D21 -2.68252 -0.00524 0.00000 0.06135 0.06205 -2.62047 D22 1.60019 0.00011 0.00000 0.06450 0.06463 1.66482 D23 -2.72163 -0.00488 0.00000 0.07575 0.07545 -2.64618 D24 -0.54639 -0.00118 0.00000 0.07879 0.07945 -0.46694 D25 0.31680 -0.00044 0.00000 -0.00161 -0.00150 0.31530 D26 2.49756 -0.00506 0.00000 -0.00699 -0.00690 2.49067 D27 -1.67682 -0.00628 0.00000 -0.00964 -0.00957 -1.68640 D28 -1.67725 0.00144 0.00000 -0.00451 -0.00439 -1.68164 D29 0.50352 -0.00318 0.00000 -0.00990 -0.00978 0.49373 D30 2.61231 -0.00441 0.00000 -0.01254 -0.01246 2.59986 D31 2.51527 0.00149 0.00000 -0.00309 -0.00306 2.51221 D32 -1.58715 -0.00313 0.00000 -0.00848 -0.00845 -1.59560 D33 0.52165 -0.00435 0.00000 -0.01112 -0.01113 0.51052 D34 0.73295 -0.01182 0.00000 -0.02982 -0.02996 0.70299 D35 2.89976 0.00541 0.00000 -0.00170 -0.00133 2.89844 D36 -1.35073 -0.00561 0.00000 -0.01176 -0.01127 -1.36199 D37 -1.36486 -0.00985 0.00000 -0.02991 -0.03023 -1.39509 D38 0.80195 0.00738 0.00000 -0.00179 -0.00160 0.80036 D39 2.83465 -0.00364 0.00000 -0.01185 -0.01154 2.82311 D40 2.81176 -0.01026 0.00000 -0.02956 -0.02985 2.78191 D41 -1.30461 0.00697 0.00000 -0.00144 -0.00121 -1.30582 D42 0.72808 -0.00404 0.00000 -0.01150 -0.01115 0.71693 D43 -1.07898 0.01609 0.00000 0.05720 0.05749 -1.02149 D44 2.07253 0.01419 0.00000 0.06454 0.06479 2.13732 D45 2.97413 -0.00304 0.00000 0.02291 0.02317 2.99730 D46 -0.15754 -0.00493 0.00000 0.03026 0.03048 -0.12706 D47 0.84744 0.00182 0.00000 0.04009 0.03994 0.88738 D48 -2.28424 -0.00008 0.00000 0.04744 0.04725 -2.23699 D49 -2.74431 -0.01044 0.00000 0.05168 0.05203 -2.69228 D50 1.54401 -0.00010 0.00000 0.06001 0.06011 1.60412 D51 -0.58006 -0.00650 0.00000 0.05559 0.05593 -0.52413 D52 1.47217 -0.01072 0.00000 0.04353 0.04413 1.51630 D53 -0.52269 -0.00038 0.00000 0.05185 0.05221 -0.47048 D54 -2.64676 -0.00679 0.00000 0.04744 0.04802 -2.59873 D55 -0.64159 -0.01002 0.00000 0.05859 0.05892 -0.58267 D56 -2.63645 0.00032 0.00000 0.06691 0.06700 -2.56945 D57 1.52267 -0.00609 0.00000 0.06250 0.06281 1.58548 D58 0.12076 -0.00125 0.00000 -0.04893 -0.04887 0.07189 D59 -3.02510 -0.00233 0.00000 -0.05075 -0.05065 -3.07575 D60 -3.03077 0.00064 0.00000 -0.05628 -0.05617 -3.08694 D61 0.10655 -0.00044 0.00000 -0.05810 -0.05795 0.04861 D62 -0.28232 -0.00567 0.00000 -0.01480 -0.01485 -0.29718 D63 2.88756 -0.01057 0.00000 -0.01385 -0.01375 2.87381 D64 2.35850 -0.00930 0.00000 -0.03210 -0.03210 2.32641 D65 0.38251 -0.00419 0.00000 -0.03027 -0.03025 0.35226 D66 -1.79535 -0.01260 0.00000 -0.06287 -0.06220 -1.85755 D67 -0.81201 -0.00531 0.00000 -0.03367 -0.03387 -0.84588 D68 -2.78801 -0.00020 0.00000 -0.03184 -0.03202 -2.82003 D69 1.31732 -0.00860 0.00000 -0.06444 -0.06397 1.25335 D70 0.08718 0.00320 0.00000 0.05179 0.05155 0.13873 D71 -2.96887 0.00014 0.00000 0.03885 0.03905 -2.92982 D72 -1.82918 0.00535 0.00000 -0.03864 -0.03821 -1.86739 D73 0.15107 -0.00420 0.00000 -0.07154 -0.07170 0.07938 D74 2.30461 0.00623 0.00000 -0.05227 -0.05180 2.25281 D75 1.22620 0.00537 0.00000 -0.02767 -0.02743 1.19877 D76 -3.07673 -0.00417 0.00000 -0.06058 -0.06092 -3.13766 D77 -0.92320 0.00626 0.00000 -0.04131 -0.04102 -0.96422 D78 -0.42357 -0.00792 0.00000 -0.04459 -0.04308 -0.46666 D79 1.70226 -0.00506 0.00000 -0.00293 -0.00191 1.70035 D80 -2.49075 -0.00091 0.00000 0.00419 0.00534 -2.48541 D81 -2.42296 -0.00200 0.00000 0.01254 0.01358 -2.40938 D82 -0.29713 0.00086 0.00000 0.05420 0.05476 -0.24238 D83 1.79304 0.00501 0.00000 0.06133 0.06201 1.85505 D84 1.69602 -0.00959 0.00000 -0.01751 -0.01667 1.67935 D85 -2.46134 -0.00673 0.00000 0.02415 0.02451 -2.43682 D86 -0.37116 -0.00258 0.00000 0.03128 0.03176 -0.33940 Item Value Threshold Converged? Maximum Force 0.073843 0.000450 NO RMS Force 0.017937 0.000300 NO Maximum Displacement 0.263155 0.001800 NO RMS Displacement 0.049279 0.001200 NO Predicted change in Energy= 2.055246D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.507932 -0.581868 -1.691476 2 6 0 -3.122650 -1.257631 -1.359132 3 6 0 -1.999715 -0.216792 -1.113409 4 6 0 -2.707156 1.070962 -0.838186 5 6 0 -3.863598 0.909265 -0.021824 6 6 0 -4.907793 0.017849 -0.520952 7 1 0 -1.356435 -0.577623 -0.320732 8 1 0 -3.321347 -1.800777 -0.442342 9 1 0 -2.782343 -1.940919 -2.126410 10 1 0 -5.169434 -1.343733 -2.078110 11 1 0 -2.101253 1.860073 -0.415287 12 1 0 -3.969489 1.433216 0.912416 13 1 0 -5.853031 -0.147192 -0.033740 14 1 0 -1.400640 -0.040886 -1.999947 15 6 0 -5.382940 2.225878 -2.831443 16 8 0 -4.686657 3.468094 -2.968962 17 6 0 -3.328456 3.074651 -2.864881 18 6 0 -3.200637 1.561837 -2.857914 19 6 0 -4.450532 1.024164 -3.059336 20 1 0 -2.485149 1.184333 -3.574119 21 1 0 -4.674616 0.585362 -4.020593 22 8 0 -6.601373 2.169640 -2.590124 23 8 0 -2.395980 3.884295 -2.715082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576742 0.000000 3 C 2.599729 1.550712 0.000000 4 C 2.588966 2.422059 1.494834 0.000000 5 C 2.329459 2.651949 2.435902 1.424764 0.000000 6 C 1.374654 2.348645 2.977075 2.460181 1.460854 7 H 3.436698 2.158750 1.082749 2.193180 2.930196 8 H 2.110464 1.083970 2.169343 2.963243 2.795567 9 H 2.239162 1.082315 2.147392 3.276676 3.704314 10 H 1.080513 2.171098 3.499680 3.664830 3.318059 11 H 3.658393 3.413821 2.193411 1.081044 2.040762 12 H 3.336276 3.621840 3.272079 2.188451 1.076356 13 H 2.178606 3.231830 4.002321 3.468078 2.252573 14 H 3.169082 2.203731 1.084335 2.071926 3.298775 15 C 3.154140 4.405842 4.512702 3.530825 3.454827 16 O 4.250424 5.231650 4.923527 3.768936 3.988817 17 C 4.017234 4.591112 3.958131 2.916895 3.613620 18 C 2.768586 3.194030 2.765688 2.136301 2.984757 19 C 2.110373 3.140152 3.366467 2.824015 3.095831 20 H 3.279552 3.357940 2.872958 2.747266 3.820286 21 H 2.610554 3.590069 4.031161 3.772853 4.093020 22 O 3.572234 5.036174 5.389897 4.409230 3.959813 23 O 5.045267 5.367128 4.420554 3.396235 4.272979 6 7 8 9 10 6 C 0.000000 7 H 3.606496 0.000000 8 H 2.414620 2.317709 0.000000 9 H 3.306328 2.674372 1.773767 0.000000 10 H 2.084971 4.267817 2.509990 2.461131 0.000000 11 H 3.358813 2.550697 3.858909 4.223667 4.737413 12 H 2.222211 3.520252 3.565693 4.693460 4.253770 13 H 1.076146 4.526258 3.051348 4.126240 2.465454 14 H 3.806704 1.763463 3.035204 2.352705 3.988399 15 C 3.231026 5.511445 5.115849 4.962094 3.654479 16 O 4.236255 5.871229 6.000741 5.796011 4.917354 17 C 4.163214 4.868333 5.444129 5.098973 4.850806 18 C 3.280194 3.796796 4.142068 3.602690 3.595357 19 C 2.768601 4.431603 4.012980 3.527737 2.662060 20 H 4.068380 3.868205 4.406601 3.457078 3.979264 21 H 3.553017 5.104099 4.508755 3.681131 2.781994 22 O 3.432185 6.340896 5.579941 5.629984 3.828367 23 O 5.106155 5.169360 6.192067 5.867618 5.952315 11 12 13 14 15 11 H 0.000000 12 H 2.331374 0.000000 13 H 4.272064 2.634508 0.000000 14 H 2.572090 4.153771 4.868373 0.000000 15 C 4.091588 4.079539 3.698593 4.657072 0.000000 16 O 3.973828 4.440739 4.800652 4.904064 1.430672 17 C 2.996955 4.168118 4.976858 3.764460 2.223159 18 C 2.695184 3.850073 4.234611 2.558285 2.281248 19 C 3.634398 4.021634 3.534588 3.399776 1.537997 20 H 3.253032 4.732251 5.064570 2.270537 3.167582 21 H 4.609264 5.054764 4.221409 3.897963 2.146414 22 O 5.007677 4.442626 3.530273 5.681757 1.243374 23 O 3.077889 4.652146 5.949260 4.112076 3.418452 16 17 18 19 20 16 O 0.000000 17 C 1.417865 0.000000 18 C 2.419588 1.518220 0.000000 19 C 2.456973 2.345498 1.375463 0.000000 20 H 3.229306 2.188032 1.080455 2.037985 0.000000 21 H 3.068586 3.056857 2.116114 1.080174 2.313411 22 O 2.344278 3.406834 3.464988 2.481611 4.345386 23 O 2.341982 1.243976 2.462049 3.538367 2.834729 21 22 23 21 H 0.000000 22 O 2.875512 0.000000 23 O 4.216575 4.543235 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 -1.563036 1.121786 -0.521457 2 6 0 -2.643336 -0.008118 -0.727337 3 6 0 -2.162461 -1.388653 -0.210048 4 6 0 -1.019986 -1.091518 0.707008 5 6 0 -1.243308 0.054113 1.524081 6 6 0 -1.499435 1.317954 0.837641 7 1 0 -3.001821 -1.905418 0.238033 8 1 0 -3.480557 0.332421 -0.128934 9 1 0 -2.950717 -0.126573 -1.758304 10 1 0 -1.859408 1.980764 -1.106119 11 1 0 -0.703298 -1.905637 1.343857 12 1 0 -1.208502 -0.006483 2.598166 13 1 0 -1.625796 2.265620 1.331656 14 1 0 -1.752386 -2.004851 -1.002463 15 6 0 1.569892 1.147332 -0.157169 16 8 0 2.508838 0.119337 0.172118 17 6 0 1.781070 -1.065192 -0.106423 18 6 0 0.463937 -0.744826 -0.790175 19 6 0 0.420902 0.609477 -1.026634 20 1 0 0.296150 -1.311965 -1.694378 21 1 0 0.554873 0.960924 -2.039211 22 8 0 1.720014 2.326637 0.207085 23 8 0 2.159401 -2.195089 0.250893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2661522 0.7649826 0.5851719 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.0698551865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.000148 0.002429 0.006275 Ang= -0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.544226459581E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.0012 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 0.035683760 -0.031533437 -0.046510762 2 6 0.002064076 0.044535093 -0.031549053 3 6 -0.049102232 -0.004001669 -0.021794259 4 6 0.004348023 0.002423270 -0.004224524 5 6 -0.083886579 -0.049421996 -0.033800913 6 6 0.059657441 0.099997962 0.070604432 7 1 0.012803621 -0.001920260 0.020985245 8 1 -0.000894520 -0.016450999 0.020469783 9 1 0.001201523 -0.014073241 -0.018931887 10 1 -0.013020363 -0.003274164 -0.023768789 11 1 0.017373313 0.020427445 -0.010993707 12 1 -0.004735175 0.010426261 0.008201594 13 1 -0.010934102 0.003915732 0.005858405 14 1 0.017227467 -0.004393482 -0.021626262 15 6 -0.057376647 -0.021564148 0.007735981 16 8 0.009005481 -0.036942984 0.013245178 17 6 0.045860133 0.013975177 0.021867459 18 6 0.059834914 0.036243877 0.039364361 19 6 -0.068047872 -0.023046718 0.029211084 20 1 0.030925987 -0.005975516 0.005804845 21 1 -0.008497795 -0.023493022 -0.007030451 22 8 0.051119906 0.022388112 -0.011815067 23 8 -0.050610360 -0.018241292 -0.011302694 ------------------------------------------------------------------- Cartesian Forces: Max 0.099997962 RMS 0.032474221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071843792 RMS 0.016526648 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 --- 0.00434 0.00459 0.00556 0.00828 0.01163 Eigenvalues --- 0.01494 0.01855 0.02152 0.02233 0.02536 Eigenvalues --- 0.02741 0.03511 0.04163 0.04166 0.04686 Eigenvalues --- 0.04845 0.05015 0.05283 0.05373 0.05630 Eigenvalues --- 0.05949 0.06524 0.06780 0.07134 0.07528 Eigenvalues --- 0.07779 0.08104 0.08413 0.08845 0.09692 Eigenvalues --- 0.10177 0.11968 0.13591 0.15834 0.15976 Eigenvalues --- 0.16002 0.18687 0.21730 0.23991 0.24758 Eigenvalues --- 0.24954 0.25493 0.27460 0.28613 0.30262 Eigenvalues --- 0.32262 0.34172 0.35935 0.36968 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37843 0.38146 Eigenvalues --- 0.40827 0.80147 0.802081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D69 D67 D68 D63 D77 1 0.49795 0.48751 0.48595 -0.44427 -0.09993 D76 D75 D71 D9 D8 1 -0.08576 -0.08481 0.08096 -0.04609 -0.04525 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.03683 0.03683 -0.13740 0.02536 2 R2 0.17119 -0.17119 -0.00245 0.00459 3 R3 0.02127 -0.02127 -0.00005 0.00556 4 R4 -0.55220 0.55220 -0.00238 0.00828 5 R5 -0.01219 0.01219 0.00560 0.01163 6 R6 0.02827 -0.02827 -0.00311 0.01494 7 R7 0.02492 -0.02492 0.00252 0.01855 8 R8 0.03018 -0.03018 -0.00037 0.02152 9 R9 0.02580 -0.02580 -0.00285 0.02233 10 R10 0.02901 -0.02901 -0.00217 0.00434 11 R11 0.09312 -0.09312 0.00916 0.02741 12 R12 0.02235 -0.02235 0.00633 0.03511 13 R13 -0.51801 0.51801 0.01162 0.04163 14 R14 -0.17303 0.17303 -0.00288 0.04166 15 R15 0.01286 -0.01286 -0.00797 0.04686 16 R16 0.01244 -0.01244 0.00476 0.04845 17 R17 -0.02542 0.02542 -0.00019 0.05015 18 R18 -0.01852 0.01852 0.00049 0.05283 19 R19 -0.03041 0.03041 0.00133 0.05373 20 R20 -0.00748 0.00748 0.00509 0.05630 21 R21 -0.01821 0.01821 -0.00010 0.05949 22 R22 -0.02919 0.02919 0.00544 0.06524 23 R23 0.17896 -0.17896 0.00435 0.06780 24 R24 0.02116 -0.02116 -0.00131 0.07134 25 R25 0.02059 -0.02059 -0.00087 0.07528 26 A1 0.03644 -0.03644 0.00145 0.07779 27 A2 0.01330 -0.01330 0.00469 0.08104 28 A3 -0.01907 0.01907 -0.01065 0.08413 29 A4 0.02472 -0.02472 -0.01578 0.08845 30 A5 -0.04596 0.04596 0.00080 0.09692 31 A6 -0.00978 0.00978 0.00360 0.10177 32 A7 -0.01037 0.01037 0.00680 0.11968 33 A8 0.00502 -0.00502 -0.00482 0.13591 34 A9 -0.00420 0.00420 -0.00097 0.15834 35 A10 -0.00944 0.00944 -0.00247 0.15976 36 A11 0.02218 -0.02218 -0.00005 0.16002 37 A12 -0.00492 0.00492 -0.00868 0.18687 38 A13 0.01627 -0.01627 0.00545 0.21730 39 A14 0.00603 -0.00603 -0.01170 0.23991 40 A15 -0.01760 0.01760 -0.01925 0.24758 41 A16 -0.01593 0.01593 -0.00295 0.24954 42 A17 0.01170 -0.01170 -0.00238 0.25493 43 A18 -0.00129 0.00129 0.00025 0.27460 44 A19 0.01802 -0.01802 -0.00169 0.28613 45 A20 0.01799 -0.01799 -0.00414 0.30262 46 A21 -0.04215 0.04215 -0.03742 0.32262 47 A22 0.02264 -0.02264 0.02581 0.34172 48 A23 -0.00090 0.00090 0.00047 0.35935 49 A24 -0.02374 0.02374 0.03345 0.36968 50 A25 -0.00701 0.00701 -0.00027 0.37229 51 A26 0.00261 -0.00261 0.00000 0.37230 52 A27 0.00438 -0.00438 0.00000 0.37230 53 A28 0.03099 -0.03099 0.00000 0.37230 54 A29 -0.01077 0.01077 0.00000 0.37230 55 A30 -0.02014 0.02014 0.00000 0.37230 56 A31 -0.02329 0.02329 0.00000 0.37230 57 A32 -0.02152 0.02152 0.00000 0.37230 58 A33 0.04479 -0.04479 0.00426 0.37232 59 A34 0.06185 -0.06185 0.01056 0.37843 60 A35 -0.00506 0.00506 0.01012 0.38146 61 A36 -0.02405 0.02405 -0.00165 0.40827 62 A37 0.02619 -0.02619 -0.03392 0.80147 63 A38 0.02659 -0.02659 -0.00253 0.80208 64 A39 0.01763 -0.01763 0.000001000.00000 65 A40 -0.07216 0.07216 0.000001000.00000 66 A41 -0.04114 0.04114 0.000001000.00000 67 A42 0.01384 -0.01384 0.000001000.00000 68 A43 0.05350 -0.05350 0.000001000.00000 69 A44 -0.06298 0.06298 0.000001000.00000 70 A45 0.03407 -0.03407 0.000001000.00000 71 A46 0.00355 -0.00355 0.000001000.00000 72 A47 -0.00074 0.00074 0.000001000.00000 73 A48 0.02236 -0.02236 0.000001000.00000 74 A49 -0.00100 0.00100 0.000001000.00000 75 D1 0.07077 -0.07077 0.000001000.00000 76 D2 0.05745 -0.05745 0.000001000.00000 77 D3 0.05251 -0.05251 0.000001000.00000 78 D4 0.01284 -0.01284 0.000001000.00000 79 D5 -0.00048 0.00048 0.000001000.00000 80 D6 -0.00541 0.00541 0.000001000.00000 81 D7 0.02854 -0.02854 0.000001000.00000 82 D8 0.01522 -0.01522 0.000001000.00000 83 D9 0.01029 -0.01029 0.000001000.00000 84 D10 -0.04903 0.04903 0.000001000.00000 85 D11 -0.06333 0.06333 0.000001000.00000 86 D12 0.00778 -0.00778 0.000001000.00000 87 D13 -0.00652 0.00652 0.000001000.00000 88 D14 -0.02226 0.02226 0.000001000.00000 89 D15 -0.03656 0.03656 0.000001000.00000 90 D16 -0.09386 0.09386 0.000001000.00000 91 D17 -0.10171 0.10171 0.000001000.00000 92 D18 -0.08435 0.08435 0.000001000.00000 93 D19 -0.08842 0.08842 0.000001000.00000 94 D20 -0.09627 0.09627 0.000001000.00000 95 D21 -0.07891 0.07891 0.000001000.00000 96 D22 -0.09019 0.09019 0.000001000.00000 97 D23 -0.09804 0.09804 0.000001000.00000 98 D24 -0.08068 0.08068 0.000001000.00000 99 D25 -0.01070 0.01070 0.000001000.00000 100 D26 -0.01656 0.01656 0.000001000.00000 101 D27 -0.02534 0.02534 0.000001000.00000 102 D28 -0.00505 0.00505 0.000001000.00000 103 D29 -0.01091 0.01091 0.000001000.00000 104 D30 -0.01969 0.01969 0.000001000.00000 105 D31 -0.00685 0.00685 0.000001000.00000 106 D32 -0.01271 0.01271 0.000001000.00000 107 D33 -0.02149 0.02149 0.000001000.00000 108 D34 -0.00619 0.00619 0.000001000.00000 109 D35 0.05782 -0.05782 0.000001000.00000 110 D36 0.01140 -0.01140 0.000001000.00000 111 D37 -0.01593 0.01593 0.000001000.00000 112 D38 0.04808 -0.04808 0.000001000.00000 113 D39 0.00166 -0.00166 0.000001000.00000 114 D40 -0.01301 0.01301 0.000001000.00000 115 D41 0.05100 -0.05100 0.000001000.00000 116 D42 0.00458 -0.00458 0.000001000.00000 117 D43 0.00834 -0.00834 0.000001000.00000 118 D44 0.00953 -0.00953 0.000001000.00000 119 D45 -0.04864 0.04864 0.000001000.00000 120 D46 -0.04746 0.04746 0.000001000.00000 121 D47 -0.03368 0.03368 0.000001000.00000 122 D48 -0.03249 0.03249 0.000001000.00000 123 D49 -0.11154 0.11154 0.000001000.00000 124 D50 -0.08378 0.08378 0.000001000.00000 125 D51 -0.11961 0.11961 0.000001000.00000 126 D52 -0.10893 0.10893 0.000001000.00000 127 D53 -0.08118 0.08118 0.000001000.00000 128 D54 -0.11701 0.11701 0.000001000.00000 129 D55 -0.12071 0.12071 0.000001000.00000 130 D56 -0.09296 0.09296 0.000001000.00000 131 D57 -0.12879 0.12879 0.000001000.00000 132 D58 0.04502 -0.04502 0.000001000.00000 133 D59 0.05927 -0.05927 0.000001000.00000 134 D60 0.04381 -0.04381 0.000001000.00000 135 D61 0.05807 -0.05807 0.000001000.00000 136 D62 0.00789 -0.00789 0.000001000.00000 137 D63 0.00797 -0.00797 0.000001000.00000 138 D64 0.03496 -0.03496 0.000001000.00000 139 D65 0.02374 -0.02374 0.000001000.00000 140 D66 0.01329 -0.01329 0.000001000.00000 141 D67 0.03346 -0.03346 0.000001000.00000 142 D68 0.02224 -0.02224 0.000001000.00000 143 D69 0.01179 -0.01179 0.000001000.00000 144 D70 -0.04845 0.04845 0.000001000.00000 145 D71 -0.00850 0.00850 0.000001000.00000 146 D72 0.05514 -0.05514 0.000001000.00000 147 D73 0.07030 -0.07030 0.000001000.00000 148 D74 0.11821 -0.11821 0.000001000.00000 149 D75 0.01127 -0.01127 0.000001000.00000 150 D76 0.02643 -0.02643 0.000001000.00000 151 D77 0.07434 -0.07434 0.000001000.00000 152 D78 0.01992 -0.01992 0.000001000.00000 153 D79 -0.03580 0.03580 0.000001000.00000 154 D80 -0.00837 0.00837 0.000001000.00000 155 D81 -0.00113 0.00113 0.000001000.00000 156 D82 -0.05686 0.05686 0.000001000.00000 157 D83 -0.02942 0.02942 0.000001000.00000 158 D84 -0.02593 0.02593 0.000001000.00000 159 D85 -0.08165 0.08165 0.000001000.00000 160 D86 -0.05422 0.05422 0.000001000.00000 RFO step: Lambda0=1.506654318D-01 Lambda=-2.55444164D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.04178585 RMS(Int)= 0.00077016 Iteration 2 RMS(Cart)= 0.00109183 RMS(Int)= 0.00020581 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00020581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97961 -0.01530 0.00000 0.00369 0.00350 2.98311 R2 2.59772 0.07128 0.00000 -0.04037 -0.04007 2.55765 R3 2.04187 0.01878 0.00000 -0.00086 -0.00086 2.04101 R4 3.98803 -0.05714 0.00000 0.20842 0.20835 4.19638 R5 2.93042 -0.00424 0.00000 -0.00019 -0.00017 2.93025 R6 2.04841 0.02572 0.00000 -0.00055 -0.00055 2.04786 R7 2.04528 0.02268 0.00000 -0.00047 -0.00047 2.04481 R8 2.82483 0.00994 0.00000 -0.00849 -0.00821 2.81662 R9 2.04610 0.02361 0.00000 -0.00039 -0.00039 2.04571 R10 2.04910 0.02649 0.00000 -0.00049 -0.00049 2.04861 R11 2.69241 0.02946 0.00000 -0.02995 -0.03023 2.66218 R12 2.04288 0.02035 0.00000 -0.00042 -0.00042 2.04246 R13 4.03702 -0.05496 0.00000 0.18904 0.18891 4.22593 R14 2.76061 -0.07147 0.00000 0.03943 0.03942 2.80003 R15 2.03402 0.01266 0.00000 0.00052 0.00052 2.03454 R16 2.03362 0.01166 0.00000 0.00004 0.00004 2.03366 R17 2.70358 -0.01929 0.00000 0.00191 0.00192 2.70550 R18 2.90639 -0.01450 0.00000 0.00034 0.00024 2.90663 R19 2.34964 -0.05340 0.00000 0.00130 0.00130 2.35094 R20 2.67938 -0.00930 0.00000 -0.00079 -0.00070 2.67868 R21 2.86902 -0.01835 0.00000 -0.00220 -0.00214 2.86688 R22 2.35077 -0.05117 0.00000 0.00129 0.00129 2.35206 R23 2.59925 0.07184 0.00000 -0.04066 -0.04049 2.55876 R24 2.04176 0.01872 0.00000 -0.00083 -0.00083 2.04093 R25 2.04123 0.01756 0.00000 -0.00133 -0.00133 2.03990 A1 1.83699 0.00681 0.00000 0.00307 0.00311 1.84010 A2 1.88715 0.00305 0.00000 0.00183 0.00191 1.88906 A3 2.02515 0.00015 0.00000 -0.00112 -0.00140 2.02375 A4 2.01997 0.01310 0.00000 0.00904 0.00891 2.02887 A5 1.80063 -0.01499 0.00000 -0.00208 -0.00205 1.79858 A6 1.89791 -0.00752 0.00000 -0.00996 -0.00980 1.88811 A7 1.96270 0.00174 0.00000 0.00467 0.00427 1.96696 A8 1.80490 0.00153 0.00000 -0.00074 -0.00058 1.80432 A9 1.97947 -0.00461 0.00000 -0.00249 -0.00242 1.97705 A10 1.91244 -0.00773 0.00000 -0.00062 -0.00055 1.91189 A11 1.88430 0.00884 0.00000 -0.00109 -0.00092 1.88338 A12 1.91865 -0.00065 0.00000 0.00028 0.00021 1.91887 A13 1.83868 0.00273 0.00000 0.00116 0.00134 1.84002 A14 1.89922 -0.00052 0.00000 -0.00093 -0.00089 1.89833 A15 1.95995 -0.00129 0.00000 0.00160 0.00144 1.96139 A16 2.01913 -0.00536 0.00000 -0.00224 -0.00236 2.01678 A17 1.84652 0.00450 0.00000 0.00095 0.00095 1.84747 A18 1.90115 -0.00002 0.00000 -0.00035 -0.00032 1.90082 A19 1.97344 0.00902 0.00000 0.01000 0.00999 1.98343 A20 2.02151 0.00831 0.00000 0.00290 0.00278 2.02429 A21 1.70439 -0.01687 0.00000 -0.00583 -0.00579 1.69861 A22 1.88980 0.00184 0.00000 -0.00125 -0.00116 1.88864 A23 1.96091 0.00068 0.00000 -0.00729 -0.00752 1.95340 A24 1.90879 -0.00499 0.00000 0.00036 0.00050 1.90929 A25 2.04166 0.00926 0.00000 0.00766 0.00719 2.04884 A26 2.11991 -0.00375 0.00000 -0.00158 -0.00136 2.11855 A27 2.12148 -0.00549 0.00000 -0.00620 -0.00598 2.11551 A28 1.92754 0.00619 0.00000 -0.00489 -0.00474 1.92280 A29 2.18230 0.00086 0.00000 0.00549 0.00541 2.18771 A30 2.17333 -0.00705 0.00000 -0.00061 -0.00068 2.17265 A31 1.94887 -0.01344 0.00000 0.00030 0.00000 1.94887 A32 2.13512 -0.01644 0.00000 -0.00140 -0.00126 2.13386 A33 2.19877 0.02999 0.00000 0.00130 0.00144 2.20021 A34 1.79077 0.03471 0.00000 -0.00610 -0.00612 1.78466 A35 1.93637 -0.01234 0.00000 -0.00471 -0.00477 1.93160 A36 2.14872 -0.01725 0.00000 -0.00150 -0.00157 2.14715 A37 2.19552 0.02958 0.00000 0.00766 0.00759 2.20311 A38 1.82631 -0.00096 0.00000 -0.02796 -0.02739 1.79892 A39 1.83230 -0.00536 0.00000 -0.01011 -0.01013 1.82218 A40 1.97518 -0.00383 0.00000 0.02293 0.02252 1.99769 A41 1.88845 -0.00740 0.00000 0.01339 0.01285 1.90130 A42 1.98325 0.00570 0.00000 0.00733 0.00749 1.99075 A43 1.94777 0.01013 0.00000 -0.00774 -0.00748 1.94029 A44 2.07384 0.00531 0.00000 0.02935 0.02899 2.10282 A45 1.80008 -0.00596 0.00000 -0.01859 -0.01849 1.78159 A46 1.83590 -0.00768 0.00000 -0.02299 -0.02251 1.81339 A47 1.79648 -0.00194 0.00000 0.00354 0.00369 1.80016 A48 1.90023 0.00291 0.00000 -0.00306 -0.00302 1.89721 A49 2.06875 0.00831 0.00000 0.01552 0.01507 2.08382 D1 -1.20662 0.02204 0.00000 -0.00176 -0.00173 -1.20835 D2 0.85488 0.01462 0.00000 -0.00064 -0.00063 0.85425 D3 2.93224 0.01243 0.00000 -0.00205 -0.00197 2.93026 D4 2.90797 0.00083 0.00000 -0.01531 -0.01525 2.89272 D5 -1.31371 -0.00660 0.00000 -0.01419 -0.01415 -1.32786 D6 0.76364 -0.00879 0.00000 -0.01559 -0.01549 0.74815 D7 0.77130 0.00820 0.00000 -0.00289 -0.00293 0.76838 D8 2.83281 0.00077 0.00000 -0.00177 -0.00183 2.83098 D9 -1.37303 -0.00142 0.00000 -0.00317 -0.00317 -1.37620 D10 0.94388 -0.01057 0.00000 0.00557 0.00559 0.94948 D11 -2.19163 -0.00916 0.00000 0.00705 0.00699 -2.18463 D12 3.02608 0.00570 0.00000 0.01530 0.01550 3.04158 D13 -0.10943 0.00711 0.00000 0.01678 0.01690 -0.09253 D14 -1.18667 -0.00675 0.00000 0.00643 0.00674 -1.17993 D15 1.96100 -0.00535 0.00000 0.00792 0.00814 1.96915 D16 -2.48738 -0.00238 0.00000 0.03762 0.03787 -2.44951 D17 -0.51519 -0.00635 0.00000 0.04336 0.04337 -0.47183 D18 1.66404 -0.00346 0.00000 0.04098 0.04145 1.70549 D19 -0.48870 -0.00370 0.00000 0.03946 0.03965 -0.44905 D20 1.48349 -0.00768 0.00000 0.04520 0.04515 1.52863 D21 -2.62047 -0.00479 0.00000 0.04282 0.04324 -2.57723 D22 1.66482 -0.00057 0.00000 0.04385 0.04401 1.70883 D23 -2.64618 -0.00455 0.00000 0.04959 0.04950 -2.59667 D24 -0.46694 -0.00165 0.00000 0.04721 0.04759 -0.41935 D25 0.31530 0.00047 0.00000 0.00370 0.00378 0.31908 D26 2.49067 -0.00461 0.00000 0.00118 0.00125 2.49192 D27 -1.68640 -0.00582 0.00000 0.00112 0.00116 -1.68523 D28 -1.68164 0.00235 0.00000 0.00229 0.00236 -1.67928 D29 0.49373 -0.00273 0.00000 -0.00023 -0.00016 0.49357 D30 2.59986 -0.00394 0.00000 -0.00029 -0.00025 2.59960 D31 2.51221 0.00233 0.00000 0.00295 0.00296 2.51518 D32 -1.59560 -0.00275 0.00000 0.00043 0.00044 -1.59516 D33 0.51052 -0.00395 0.00000 0.00037 0.00035 0.51087 D34 0.70299 -0.01165 0.00000 -0.01731 -0.01731 0.68567 D35 2.89844 0.00636 0.00000 -0.00750 -0.00735 2.89108 D36 -1.36199 -0.00649 0.00000 -0.00949 -0.00919 -1.37119 D37 -1.39509 -0.00975 0.00000 -0.01562 -0.01575 -1.41084 D38 0.80036 0.00826 0.00000 -0.00582 -0.00578 0.79457 D39 2.82311 -0.00459 0.00000 -0.00780 -0.00763 2.81549 D40 2.78191 -0.00970 0.00000 -0.01449 -0.01458 2.76733 D41 -1.30582 0.00831 0.00000 -0.00468 -0.00462 -1.31044 D42 0.71693 -0.00454 0.00000 -0.00667 -0.00646 0.71047 D43 -1.02149 0.01700 0.00000 0.02757 0.02761 -0.99388 D44 2.13732 0.01588 0.00000 0.03566 0.03577 2.17309 D45 2.99730 -0.00272 0.00000 0.01688 0.01691 3.01422 D46 -0.12706 -0.00384 0.00000 0.02497 0.02507 -0.10199 D47 0.88738 0.00186 0.00000 0.02188 0.02177 0.90915 D48 -2.23699 0.00073 0.00000 0.02997 0.02993 -2.20706 D49 -2.69228 -0.01006 0.00000 0.04345 0.04364 -2.64864 D50 1.60412 0.00072 0.00000 0.04407 0.04420 1.64832 D51 -0.52413 -0.00595 0.00000 0.04706 0.04725 -0.47688 D52 1.51630 -0.01149 0.00000 0.03793 0.03817 1.55447 D53 -0.47048 -0.00070 0.00000 0.03855 0.03872 -0.43176 D54 -2.59873 -0.00737 0.00000 0.04154 0.04177 -2.55696 D55 -0.58267 -0.01084 0.00000 0.04398 0.04411 -0.53855 D56 -2.56945 -0.00006 0.00000 0.04460 0.04467 -2.52478 D57 1.58548 -0.00673 0.00000 0.04759 0.04772 1.63320 D58 0.07189 0.00066 0.00000 -0.02226 -0.02217 0.04972 D59 -3.07575 -0.00070 0.00000 -0.02371 -0.02353 -3.09928 D60 -3.08694 0.00181 0.00000 -0.03030 -0.03026 -3.11721 D61 0.04861 0.00044 0.00000 -0.03175 -0.03162 0.01698 D62 -0.29718 -0.00514 0.00000 -0.00114 -0.00112 -0.29830 D63 2.87381 -0.00997 0.00000 -0.00819 -0.00808 2.86574 D64 2.32641 -0.00925 0.00000 -0.02712 -0.02704 2.29937 D65 0.35226 -0.00308 0.00000 -0.02076 -0.02080 0.33146 D66 -1.85755 -0.01336 0.00000 -0.03963 -0.03929 -1.89684 D67 -0.84588 -0.00520 0.00000 -0.01981 -0.01982 -0.86570 D68 -2.82003 0.00097 0.00000 -0.01345 -0.01358 -2.83361 D69 1.25335 -0.00931 0.00000 -0.03232 -0.03208 1.22127 D70 0.13873 0.00327 0.00000 0.02382 0.02355 0.16228 D71 -2.92982 0.00207 0.00000 0.00296 0.00284 -2.92698 D72 -1.86739 0.00693 0.00000 -0.01987 -0.01991 -1.88730 D73 0.07938 -0.00261 0.00000 -0.03857 -0.03871 0.04067 D74 2.25281 0.00891 0.00000 -0.03333 -0.03323 2.21958 D75 1.19877 0.00571 0.00000 0.00118 0.00112 1.19989 D76 -3.13766 -0.00383 0.00000 -0.01752 -0.01767 3.12786 D77 -0.96422 0.00769 0.00000 -0.01229 -0.01219 -0.97641 D78 -0.46666 -0.00883 0.00000 -0.02391 -0.02304 -0.48970 D79 1.70035 -0.00636 0.00000 0.00227 0.00276 1.70311 D80 -2.48541 0.00071 0.00000 0.01008 0.01067 -2.47474 D81 -2.40938 -0.00222 0.00000 0.00680 0.00732 -2.40206 D82 -0.24238 0.00026 0.00000 0.03298 0.03312 -0.20925 D83 1.85505 0.00733 0.00000 0.04079 0.04104 1.89608 D84 1.67935 -0.01113 0.00000 -0.00693 -0.00643 1.67293 D85 -2.43682 -0.00865 0.00000 0.01926 0.01938 -2.41745 D86 -0.33940 -0.00158 0.00000 0.02707 0.02729 -0.31211 Item Value Threshold Converged? Maximum Force 0.071844 0.000450 NO RMS Force 0.016527 0.000300 NO Maximum Displacement 0.190904 0.001800 NO RMS Displacement 0.042560 0.001200 NO Predicted change in Energy= 3.036112D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.501540 -0.624659 -1.658640 2 6 0 -3.099621 -1.273275 -1.333250 3 6 0 -1.992769 -0.214993 -1.089634 4 6 0 -2.716019 1.056377 -0.803120 5 6 0 -3.865923 0.885238 -0.007469 6 6 0 -4.906630 -0.044919 -0.504675 7 1 0 -1.340109 -0.568701 -0.301709 8 1 0 -3.283920 -1.822506 -0.417420 9 1 0 -2.751205 -1.947736 -2.104337 10 1 0 -5.145416 -1.394254 -2.058226 11 1 0 -2.123488 1.851815 -0.373745 12 1 0 -3.995721 1.426534 0.914101 13 1 0 -5.843512 -0.232053 -0.009333 14 1 0 -1.400589 -0.025166 -1.977616 15 6 0 -5.382180 2.295989 -2.865539 16 8 0 -4.655180 3.521918 -3.000814 17 6 0 -3.310292 3.087890 -2.890400 18 6 0 -3.232532 1.573025 -2.916688 19 6 0 -4.478339 1.072049 -3.091059 20 1 0 -2.547456 1.179992 -3.653319 21 1 0 -4.739526 0.618118 -4.034977 22 8 0 -6.601598 2.270662 -2.620446 23 8 0 -2.355593 3.870854 -2.733268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578594 0.000000 3 C 2.604904 1.550623 0.000000 4 C 2.597283 2.419808 1.490490 0.000000 5 C 2.325976 2.646525 2.426993 1.408768 0.000000 6 C 1.353451 2.336809 2.976858 2.469959 1.481714 7 H 3.440790 2.157866 1.082543 2.187560 2.929206 8 H 2.111412 1.083681 2.168650 2.959601 2.799761 9 H 2.238939 1.082065 2.146449 3.274003 3.696646 10 H 1.080056 2.173822 3.502572 3.671900 3.322467 11 H 3.665925 3.411697 2.191182 1.080823 2.025958 12 H 3.329000 3.625266 3.274352 2.173361 1.076634 13 H 2.162231 3.219602 3.999445 3.474386 2.271388 14 H 3.174434 2.204471 1.084077 2.068703 3.284537 15 C 3.280598 4.505290 4.576787 3.591466 3.529564 16 O 4.361093 5.309841 4.970467 3.830026 4.066340 17 C 4.088926 4.635608 3.985932 2.972700 3.670380 18 C 2.832469 3.259811 2.841152 2.236265 3.055780 19 C 2.220626 3.239028 3.440965 2.888025 3.149362 20 H 3.324748 3.421422 2.970882 2.857854 3.888117 21 H 2.692232 3.683203 4.112638 3.838171 4.129813 22 O 3.703808 5.145892 5.455563 4.458126 4.028767 23 O 5.096032 5.382907 4.418972 3.431714 4.315666 6 7 8 9 10 6 C 0.000000 7 H 3.610486 0.000000 8 H 2.408446 2.315991 0.000000 9 H 3.290210 2.672526 1.773459 0.000000 10 H 2.071531 4.271680 2.518097 2.457786 0.000000 11 H 3.370552 2.545147 3.853459 4.222033 4.744100 12 H 2.237824 3.537150 3.582718 4.695262 4.255981 13 H 1.076165 4.525423 3.040984 4.110349 2.456830 14 H 3.802928 1.762882 3.035058 2.352976 3.988060 15 C 3.358524 5.578353 5.230486 5.050808 3.784932 16 O 4.360764 5.916758 6.092384 5.860538 5.029667 17 C 4.249055 4.894241 5.498028 5.127182 4.914245 18 C 3.352335 3.873806 4.216469 3.645181 3.633294 19 C 2.849637 4.507884 4.117455 3.616035 2.755791 20 H 4.120687 3.968489 4.475312 3.496217 3.990044 21 H 3.595911 5.186701 4.600234 3.776824 2.849900 22 O 3.565294 6.412627 5.710896 5.734699 3.983486 23 O 5.177614 5.162686 6.216050 5.865837 5.996678 11 12 13 14 15 11 H 0.000000 12 H 2.311853 0.000000 13 H 4.279471 2.649146 0.000000 14 H 2.572556 4.147791 4.863795 0.000000 15 C 4.126185 4.118726 3.842101 4.693531 0.000000 16 O 4.012505 4.489107 4.945037 4.921494 1.431687 17 C 3.044657 4.207629 5.073437 3.764472 2.218207 18 C 2.788236 3.908818 4.304444 2.606163 2.268542 19 C 3.679287 4.049678 3.614058 3.451982 1.538122 20 H 3.374419 4.797872 5.112385 2.361289 3.146698 21 H 4.665864 5.069533 4.259975 3.974298 2.143792 22 O 5.027580 4.471707 3.695428 5.721411 1.244062 23 O 3.114119 4.687005 6.034835 4.081912 3.414370 16 17 18 19 20 16 O 0.000000 17 C 1.417496 0.000000 18 C 2.414371 1.517087 0.000000 19 C 2.457901 2.338421 1.354037 0.000000 20 H 3.217589 2.191812 1.080013 2.013975 0.000000 21 H 3.083612 3.074498 2.105576 1.079469 2.294893 22 O 2.344965 3.401974 3.453268 2.483219 4.323476 23 O 2.341247 1.244658 2.466309 3.530917 2.850271 21 22 23 21 H 0.000000 22 O 2.863409 0.000000 23 O 4.237673 4.538931 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 -1.623212 1.129080 -0.532606 2 6 0 -2.677098 -0.027807 -0.739716 3 6 0 -2.178896 -1.394337 -0.202293 4 6 0 -1.061481 -1.070405 0.729379 5 6 0 -1.295050 0.075457 1.514918 6 6 0 -1.581287 1.343110 0.803158 7 1 0 -3.015751 -1.921577 0.237697 8 1 0 -3.529253 0.301992 -0.157111 9 1 0 -2.966675 -0.162398 -1.773590 10 1 0 -1.920232 1.969905 -1.141961 11 1 0 -0.743931 -1.869696 1.383957 12 1 0 -1.244233 0.038319 2.589710 13 1 0 -1.739099 2.291327 1.287008 14 1 0 -1.745498 -2.011089 -0.981400 15 6 0 1.634274 1.136140 -0.143948 16 8 0 2.549426 0.087046 0.190158 17 6 0 1.792999 -1.075957 -0.100597 18 6 0 0.508805 -0.713070 -0.822200 19 6 0 0.482457 0.625271 -1.026077 20 1 0 0.355498 -1.251403 -1.745847 21 1 0 0.614188 1.011665 -2.025377 22 8 0 1.802868 2.309579 0.233289 23 8 0 2.138446 -2.216866 0.257406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2623102 0.7384672 0.5697104 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.5367793051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000892 0.004389 0.002860 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.826712259166E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0018 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 0.038728292 -0.054404700 -0.029987948 2 6 0.002704206 0.046117802 -0.034620797 3 6 -0.050054641 -0.003985058 -0.028417457 4 6 0.001966280 -0.003609296 0.024785627 5 6 -0.071623610 -0.046712037 -0.033492922 6 6 0.052804706 0.099774564 0.067011822 7 1 0.012943344 -0.001307089 0.021434150 8 1 -0.000608763 -0.016612208 0.020291692 9 1 0.001327888 -0.014165032 -0.019152084 10 1 -0.012650311 -0.002543305 -0.025874216 11 1 0.018030759 0.021398062 -0.012185761 12 1 -0.007617981 0.011824491 0.006944409 13 1 -0.012336830 0.007559870 0.005141730 14 1 0.017232347 -0.004119989 -0.022371942 15 6 -0.061883279 -0.019942855 0.011747132 16 8 0.007750252 -0.037959877 0.013630524 17 6 0.049508371 0.014573581 0.024522822 18 6 0.056718115 0.037841642 0.016224800 19 6 -0.068060438 0.001396514 0.012829213 20 1 0.034865204 -0.008072654 0.008462838 21 1 -0.010658065 -0.029313722 -0.002478135 22 8 0.053065013 0.020889426 -0.012667361 23 8 -0.052150858 -0.018628128 -0.011778136 ------------------------------------------------------------------- Cartesian Forces: Max 0.099774564 RMS 0.032133474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073574836 RMS 0.016288989 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 --- -0.03522 0.00436 0.00537 0.00694 0.00849 Eigenvalues --- 0.01343 0.01712 0.01948 0.02143 0.02346 Eigenvalues --- 0.03282 0.03796 0.04175 0.04544 0.04826 Eigenvalues --- 0.05003 0.05306 0.05328 0.05576 0.05938 Eigenvalues --- 0.06565 0.06676 0.07014 0.07148 0.07513 Eigenvalues --- 0.07898 0.08150 0.08289 0.08712 0.09763 Eigenvalues --- 0.10216 0.11882 0.13569 0.15792 0.15965 Eigenvalues --- 0.16000 0.18634 0.21608 0.23788 0.24556 Eigenvalues --- 0.24972 0.25513 0.27455 0.28600 0.30254 Eigenvalues --- 0.31172 0.33863 0.35723 0.36494 0.37224 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37643 0.38048 Eigenvalues --- 0.40878 0.79620 0.802071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 D44 D66 D83 1 0.39519 0.35439 0.24921 -0.20386 0.19333 D69 D43 D48 D11 D1 1 -0.18727 0.16457 0.15687 -0.14672 0.13167 QST in optimization variable space. Eigenvectors 1 and 23 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.05843 0.05843 -0.16252 0.07014 2 R2 0.20158 -0.20158 -0.00019 0.00436 3 R3 0.04147 -0.04147 -0.00003 0.00537 4 R4 -0.46792 0.46792 0.00491 0.00694 5 R5 -0.02406 0.02406 0.00033 0.00849 6 R6 0.05642 -0.05642 0.00188 0.01343 7 R7 0.04976 -0.04976 -0.00369 0.01712 8 R8 0.03303 -0.03303 0.00177 0.01948 9 R9 0.05173 -0.05173 0.00024 0.02143 10 R10 0.05805 -0.05805 0.00409 0.02346 11 R11 0.08952 -0.08952 0.00467 0.03282 12 R12 0.04463 -0.04463 0.00366 0.03796 13 R13 -0.45621 0.45621 0.00011 0.04175 14 R14 -0.21870 0.21870 -0.00206 0.04544 15 R15 0.02736 -0.02736 -0.00145 0.04826 16 R16 0.02542 -0.02542 0.00039 0.05003 17 R17 -0.04861 0.04861 -0.00079 0.05306 18 R18 -0.03262 0.03262 0.00115 0.05328 19 R19 -0.05913 0.05913 0.00283 0.05576 20 R20 -0.02482 0.02482 -0.00184 0.05938 21 R21 -0.04446 0.04446 -0.00051 0.06565 22 R22 -0.05667 0.05667 0.00541 0.06676 23 R23 0.22460 -0.22460 0.01180 -0.03522 24 R24 0.04130 -0.04130 -0.00014 0.07148 25 R25 0.03905 -0.03905 0.00280 0.07513 26 A1 0.07476 -0.07476 -0.00503 0.07898 27 A2 0.02704 -0.02704 -0.00029 0.08150 28 A3 -0.03971 0.03971 -0.00354 0.08289 29 A4 0.07509 -0.07509 -0.00326 0.08712 30 A5 -0.08961 0.08961 0.00168 0.09763 31 A6 -0.04740 0.04740 0.00192 0.10216 32 A7 -0.00453 0.00453 0.00626 0.11882 33 A8 0.00777 -0.00777 0.00327 0.13569 34 A9 -0.01677 0.01677 -0.00202 0.15792 35 A10 -0.02112 0.02112 -0.00354 0.15965 36 A11 0.03984 -0.03984 0.00083 0.16000 37 A12 -0.00854 0.00854 -0.00992 0.18634 38 A13 0.03070 -0.03070 0.00600 0.21608 39 A14 0.01017 -0.01017 -0.01575 0.23788 40 A15 -0.02946 0.02946 -0.01340 0.24556 41 A16 -0.03606 0.03606 0.00020 0.24972 42 A17 0.02751 -0.02751 -0.00129 0.25513 43 A18 -0.00406 0.00406 0.00068 0.27455 44 A19 0.06098 -0.06098 -0.00142 0.28600 45 A20 0.04606 -0.04606 -0.00650 0.30254 46 A21 -0.09571 0.09571 0.03644 0.31172 47 A22 0.03601 -0.03601 0.01392 0.33863 48 A23 -0.02202 0.02202 0.00094 0.35723 49 A24 -0.04513 0.04513 0.02113 0.36494 50 A25 0.01283 -0.01283 0.00002 0.37224 51 A26 -0.00347 0.00347 0.00049 0.37229 52 A27 -0.00987 0.00987 0.00055 0.37230 53 A28 0.04217 -0.04217 0.00000 0.37230 54 A29 -0.00485 0.00485 0.00000 0.37230 55 A30 -0.03716 0.03716 0.00000 0.37230 56 A31 -0.04667 0.04667 0.00000 0.37230 57 A32 -0.04724 0.04724 0.00000 0.37230 58 A33 0.09404 -0.09404 0.00000 0.37230 59 A34 0.10450 -0.10450 0.00751 0.37643 60 A35 -0.02644 0.02644 0.00346 0.38048 61 A36 -0.04929 0.04929 0.00149 0.40878 62 A37 0.07329 -0.07329 -0.03075 0.79620 63 A38 -0.03539 0.03539 -0.00077 0.80207 64 A39 -0.00181 0.00181 0.000001000.00000 65 A40 -0.06696 0.06696 0.000001000.00000 66 A41 -0.03718 0.03718 0.000001000.00000 67 A42 0.04616 -0.04616 0.000001000.00000 68 A43 0.08244 -0.08244 0.000001000.00000 69 A44 -0.03281 0.03281 0.000001000.00000 70 A45 0.01387 -0.01387 0.000001000.00000 71 A46 -0.06116 0.06116 0.000001000.00000 72 A47 0.00603 -0.00603 0.000001000.00000 73 A48 0.03086 -0.03086 0.000001000.00000 74 A49 0.04538 -0.04538 0.000001000.00000 75 D1 0.12675 -0.12675 0.000001000.00000 76 D2 0.10403 -0.10403 0.000001000.00000 77 D3 0.09005 -0.09005 0.000001000.00000 78 D4 -0.02298 0.02298 0.000001000.00000 79 D5 -0.04570 0.04570 0.000001000.00000 80 D6 -0.05967 0.05967 0.000001000.00000 81 D7 0.04536 -0.04536 0.000001000.00000 82 D8 0.02264 -0.02264 0.000001000.00000 83 D9 0.00866 -0.00866 0.000001000.00000 84 D10 -0.06785 0.06785 0.000001000.00000 85 D11 -0.09032 0.09032 0.000001000.00000 86 D12 0.06592 -0.06592 0.000001000.00000 87 D13 0.04345 -0.04345 0.000001000.00000 88 D14 -0.01420 0.01420 0.000001000.00000 89 D15 -0.03667 0.03667 0.000001000.00000 90 D16 -0.06661 0.06661 0.000001000.00000 91 D17 -0.06483 0.06483 0.000001000.00000 92 D18 -0.03433 0.03433 0.000001000.00000 93 D19 -0.05259 0.05259 0.000001000.00000 94 D20 -0.05081 0.05081 0.000001000.00000 95 D21 -0.02031 0.02031 0.000001000.00000 96 D22 -0.03792 0.03792 0.000001000.00000 97 D23 -0.03614 0.03614 0.000001000.00000 98 D24 -0.00563 0.00563 0.000001000.00000 99 D25 -0.01277 0.01277 0.000001000.00000 100 D26 -0.03176 0.03176 0.000001000.00000 101 D27 -0.04877 0.04877 0.000001000.00000 102 D28 -0.00657 0.00657 0.000001000.00000 103 D29 -0.02556 0.02556 0.000001000.00000 104 D30 -0.04257 0.04257 0.000001000.00000 105 D31 -0.00775 0.00775 0.000001000.00000 106 D32 -0.02674 0.02674 0.000001000.00000 107 D33 -0.04375 0.04375 0.000001000.00000 108 D34 -0.06260 0.06260 0.000001000.00000 109 D35 0.08710 -0.08710 0.000001000.00000 110 D36 -0.00625 0.00625 0.000001000.00000 111 D37 -0.07579 0.07579 0.000001000.00000 112 D38 0.07391 -0.07391 0.000001000.00000 113 D39 -0.01944 0.01944 0.000001000.00000 114 D40 -0.06846 0.06846 0.000001000.00000 115 D41 0.08124 -0.08124 0.000001000.00000 116 D42 -0.01211 0.01211 0.000001000.00000 117 D43 0.10139 -0.10139 0.000001000.00000 118 D44 0.12403 -0.12403 0.000001000.00000 119 D45 -0.04081 0.04081 0.000001000.00000 120 D46 -0.01816 0.01816 0.000001000.00000 121 D47 0.00514 -0.00514 0.000001000.00000 122 D48 0.02778 -0.02778 0.000001000.00000 123 D49 -0.08424 0.08424 0.000001000.00000 124 D50 -0.02927 0.02927 0.000001000.00000 125 D51 -0.09148 0.09148 0.000001000.00000 126 D52 -0.09459 0.09459 0.000001000.00000 127 D53 -0.03962 0.03962 0.000001000.00000 128 D54 -0.10184 0.10184 0.000001000.00000 129 D55 -0.09555 0.09555 0.000001000.00000 130 D56 -0.04058 0.04058 0.000001000.00000 131 D57 -0.10279 0.10279 0.000001000.00000 132 D58 0.00987 -0.00987 0.000001000.00000 133 D59 0.03227 -0.03227 0.000001000.00000 134 D60 -0.01263 0.01263 0.000001000.00000 135 D61 0.00977 -0.00977 0.000001000.00000 136 D62 -0.00278 0.00278 0.000001000.00000 137 D63 -0.00986 0.00986 0.000001000.00000 138 D64 -0.00375 0.00375 0.000001000.00000 139 D65 -0.00930 0.00930 0.000001000.00000 140 D66 -0.08429 0.08429 0.000001000.00000 141 D67 0.00135 -0.00135 0.000001000.00000 142 D68 -0.00420 0.00420 0.000001000.00000 143 D69 -0.07919 0.07919 0.000001000.00000 144 D70 -0.00466 0.00466 0.000001000.00000 145 D71 0.04065 -0.04065 0.000001000.00000 146 D72 0.04150 -0.04150 0.000001000.00000 147 D73 0.00947 -0.00947 0.000001000.00000 148 D74 0.12245 -0.12245 0.000001000.00000 149 D75 -0.01027 0.01027 0.000001000.00000 150 D76 -0.04230 0.04230 0.000001000.00000 151 D77 0.07068 -0.07068 0.000001000.00000 152 D78 -0.03537 0.03537 0.000001000.00000 153 D79 -0.06321 0.06321 0.000001000.00000 154 D80 0.00906 -0.00906 0.000001000.00000 155 D81 0.02006 -0.02006 0.000001000.00000 156 D82 -0.00778 0.00778 0.000001000.00000 157 D83 0.06449 -0.06449 0.000001000.00000 158 D84 -0.07087 0.07087 0.000001000.00000 159 D85 -0.09871 0.09871 0.000001000.00000 160 D86 -0.02644 0.02644 0.000001000.00000 RFO step: Lambda0=2.013326616D-01 Lambda=-9.69596724D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.219 Iteration 1 RMS(Cart)= 0.03899950 RMS(Int)= 0.00035417 Iteration 2 RMS(Cart)= 0.00047024 RMS(Int)= 0.00008912 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98311 -0.01646 0.00000 0.00768 0.00764 2.99075 R2 2.55765 0.07357 0.00000 -0.04645 -0.04642 2.51123 R3 2.04101 0.01893 0.00000 -0.00598 -0.00598 2.03503 R4 4.19638 -0.03967 0.00000 0.20319 0.20316 4.39954 R5 2.93025 -0.00387 0.00000 0.00370 0.00367 2.93392 R6 2.04786 0.02567 0.00000 -0.00819 -0.00819 2.03967 R7 2.04481 0.02290 0.00000 -0.00692 -0.00692 2.03789 R8 2.81662 0.01195 0.00000 -0.00597 -0.00593 2.81069 R9 2.04571 0.02383 0.00000 -0.00716 -0.00716 2.03855 R10 2.04861 0.02702 0.00000 -0.00774 -0.00774 2.04087 R11 2.66218 0.02352 0.00000 -0.03641 -0.03652 2.62566 R12 2.04246 0.02079 0.00000 -0.00592 -0.00592 2.03654 R13 4.22593 -0.03866 0.00000 0.19154 0.19160 4.41753 R14 2.80003 -0.06506 0.00000 0.05804 0.05792 2.85796 R15 2.03454 0.01281 0.00000 -0.00347 -0.00347 2.03107 R16 2.03366 0.01179 0.00000 -0.00340 -0.00340 2.03026 R17 2.70550 -0.01846 0.00000 0.00806 0.00803 2.71353 R18 2.90663 -0.01380 0.00000 0.00477 0.00473 2.91136 R19 2.35094 -0.05493 0.00000 0.00838 0.00838 2.35932 R20 2.67868 -0.00759 0.00000 0.00473 0.00480 2.68348 R21 2.86688 -0.01858 0.00000 0.00541 0.00544 2.87232 R22 2.35206 -0.05321 0.00000 0.00775 0.00775 2.35981 R23 2.55876 0.07279 0.00000 -0.05112 -0.05095 2.50781 R24 2.04093 0.01928 0.00000 -0.00548 -0.00548 2.03545 R25 2.03990 0.01707 0.00000 -0.00654 -0.00654 2.03336 A1 1.84010 0.00975 0.00000 0.00123 0.00133 1.84143 A2 1.88906 0.00361 0.00000 0.00243 0.00244 1.89149 A3 2.02375 -0.00064 0.00000 0.00059 0.00046 2.02421 A4 2.02887 0.01379 0.00000 -0.00615 -0.00621 2.02266 A5 1.79858 -0.01795 0.00000 0.00148 0.00143 1.80002 A6 1.88811 -0.00824 0.00000 0.00004 0.00014 1.88826 A7 1.96696 0.00117 0.00000 0.00140 0.00125 1.96821 A8 1.80432 0.00219 0.00000 -0.00217 -0.00211 1.80221 A9 1.97705 -0.00510 0.00000 0.00204 0.00208 1.97913 A10 1.91189 -0.00879 0.00000 0.00021 0.00025 1.91214 A11 1.88338 0.01034 0.00000 -0.00248 -0.00244 1.88094 A12 1.91887 -0.00081 0.00000 0.00109 0.00107 1.91994 A13 1.84002 0.00418 0.00000 0.00058 0.00059 1.84061 A14 1.89833 -0.00113 0.00000 -0.00390 -0.00385 1.89448 A15 1.96139 -0.00138 0.00000 0.00456 0.00451 1.96590 A16 2.01678 -0.00688 0.00000 -0.00025 -0.00027 2.01651 A17 1.84747 0.00490 0.00000 -0.00247 -0.00246 1.84501 A18 1.90082 0.00035 0.00000 0.00178 0.00179 1.90261 A19 1.98343 0.01172 0.00000 0.00417 0.00421 1.98764 A20 2.02429 0.00872 0.00000 -0.00413 -0.00414 2.02015 A21 1.69861 -0.02035 0.00000 0.00016 0.00010 1.69871 A22 1.88864 0.00136 0.00000 -0.00246 -0.00247 1.88617 A23 1.95340 0.00152 0.00000 -0.00180 -0.00182 1.95157 A24 1.90929 -0.00545 0.00000 0.00448 0.00455 1.91383 A25 2.04884 0.00842 0.00000 -0.00031 -0.00045 2.04840 A26 2.11855 -0.00185 0.00000 0.00402 0.00408 2.12263 A27 2.11551 -0.00656 0.00000 -0.00368 -0.00361 2.11190 A28 1.92280 0.00673 0.00000 -0.00360 -0.00360 1.91919 A29 2.18771 0.00222 0.00000 0.00445 0.00445 2.19216 A30 2.17265 -0.00896 0.00000 -0.00089 -0.00089 2.17176 A31 1.94887 -0.01507 0.00000 0.00311 0.00298 1.95185 A32 2.13386 -0.01541 0.00000 0.00804 0.00807 2.14193 A33 2.20021 0.03058 0.00000 -0.01091 -0.01087 2.18934 A34 1.78466 0.03559 0.00000 -0.01696 -0.01683 1.76783 A35 1.93160 -0.01279 0.00000 0.00065 0.00053 1.93213 A36 2.14715 -0.01612 0.00000 0.00774 0.00749 2.15464 A37 2.20311 0.02887 0.00000 -0.00657 -0.00683 2.19628 A38 1.79892 -0.00166 0.00000 -0.00732 -0.00723 1.79170 A39 1.82218 -0.00615 0.00000 -0.00466 -0.00452 1.81766 A40 1.99769 -0.00526 0.00000 0.01013 0.00995 2.00764 A41 1.90130 -0.00795 0.00000 0.00965 0.00954 1.91084 A42 1.99075 0.00656 0.00000 -0.00012 -0.00007 1.99067 A43 1.94029 0.01209 0.00000 -0.00755 -0.00749 1.93280 A44 2.10282 0.00527 0.00000 0.01337 0.01319 2.11601 A45 1.78159 -0.00770 0.00000 -0.01305 -0.01287 1.76872 A46 1.81339 -0.00961 0.00000 -0.00770 -0.00768 1.80571 A47 1.80016 -0.00045 0.00000 0.00277 0.00276 1.80293 A48 1.89721 0.00407 0.00000 0.00152 0.00159 1.89880 A49 2.08382 0.00941 0.00000 0.00400 0.00384 2.08766 D1 -1.20835 0.02559 0.00000 -0.00878 -0.00879 -1.21714 D2 0.85425 0.01701 0.00000 -0.00914 -0.00914 0.84511 D3 2.93026 0.01481 0.00000 -0.00814 -0.00812 2.92215 D4 2.89272 0.00123 0.00000 -0.00353 -0.00353 2.88919 D5 -1.32786 -0.00735 0.00000 -0.00390 -0.00389 -1.33175 D6 0.74815 -0.00956 0.00000 -0.00290 -0.00286 0.74529 D7 0.76838 0.00963 0.00000 -0.00587 -0.00593 0.76244 D8 2.83098 0.00106 0.00000 -0.00624 -0.00629 2.82469 D9 -1.37620 -0.00115 0.00000 -0.00524 -0.00526 -1.38146 D10 0.94948 -0.01352 0.00000 -0.00404 -0.00396 0.94551 D11 -2.18463 -0.01200 0.00000 0.00095 0.00096 -2.18367 D12 3.04158 0.00644 0.00000 -0.00376 -0.00364 3.03794 D13 -0.09253 0.00796 0.00000 0.00122 0.00128 -0.09125 D14 -1.17993 -0.00871 0.00000 -0.00594 -0.00575 -1.18568 D15 1.96915 -0.00719 0.00000 -0.00096 -0.00083 1.96832 D16 -2.44951 -0.00242 0.00000 0.02646 0.02654 -2.42297 D17 -0.47183 -0.00607 0.00000 0.02688 0.02688 -0.44495 D18 1.70549 -0.00317 0.00000 0.02216 0.02227 1.72777 D19 -0.44905 -0.00244 0.00000 0.02918 0.02930 -0.41975 D20 1.52863 -0.00609 0.00000 0.02960 0.02963 1.55827 D21 -2.57723 -0.00319 0.00000 0.02488 0.02503 -2.55220 D22 1.70883 -0.00032 0.00000 0.02285 0.02293 1.73175 D23 -2.59667 -0.00397 0.00000 0.02327 0.02326 -2.57341 D24 -0.41935 -0.00107 0.00000 0.01855 0.01866 -0.40070 D25 0.31908 0.00165 0.00000 0.01140 0.01142 0.33050 D26 2.49192 -0.00472 0.00000 0.00924 0.00927 2.50120 D27 -1.68523 -0.00592 0.00000 0.01175 0.01177 -1.67346 D28 -1.67928 0.00375 0.00000 0.01312 0.01313 -1.66614 D29 0.49357 -0.00262 0.00000 0.01096 0.01098 0.50455 D30 2.59960 -0.00383 0.00000 0.01347 0.01348 2.61309 D31 2.51518 0.00364 0.00000 0.01316 0.01315 2.52832 D32 -1.59516 -0.00273 0.00000 0.01100 0.01100 -1.58417 D33 0.51087 -0.00394 0.00000 0.01351 0.01350 0.52437 D34 0.68567 -0.01352 0.00000 -0.01119 -0.01113 0.67454 D35 2.89108 0.00716 0.00000 -0.01457 -0.01450 2.87658 D36 -1.37119 -0.00823 0.00000 -0.01077 -0.01067 -1.38186 D37 -1.41084 -0.01098 0.00000 -0.00655 -0.00655 -1.41739 D38 0.79457 0.00970 0.00000 -0.00993 -0.00992 0.78465 D39 2.81549 -0.00569 0.00000 -0.00613 -0.00609 2.80940 D40 2.76733 -0.01076 0.00000 -0.00687 -0.00686 2.76047 D41 -1.31044 0.00992 0.00000 -0.01025 -0.01024 -1.32068 D42 0.71047 -0.00547 0.00000 -0.00645 -0.00641 0.70407 D43 -0.99388 0.02013 0.00000 0.00491 0.00490 -0.98898 D44 2.17309 0.01972 0.00000 0.00345 0.00349 2.17658 D45 3.01422 -0.00226 0.00000 0.00925 0.00924 3.02346 D46 -0.10199 -0.00267 0.00000 0.00779 0.00783 -0.09416 D47 0.90915 0.00267 0.00000 0.00643 0.00636 0.91550 D48 -2.20706 0.00227 0.00000 0.00497 0.00495 -2.20212 D49 -2.64864 -0.00905 0.00000 0.03230 0.03234 -2.61629 D50 1.64832 0.00255 0.00000 0.02625 0.02629 1.67461 D51 -0.47688 -0.00515 0.00000 0.03296 0.03298 -0.44390 D52 1.55447 -0.01213 0.00000 0.02813 0.02817 1.58264 D53 -0.43176 -0.00053 0.00000 0.02208 0.02211 -0.40964 D54 -2.55696 -0.00824 0.00000 0.02879 0.02880 -2.52816 D55 -0.53855 -0.01117 0.00000 0.02937 0.02940 -0.50916 D56 -2.52478 0.00043 0.00000 0.02332 0.02334 -2.50144 D57 1.63320 -0.00727 0.00000 0.03003 0.03003 1.66323 D58 0.04972 0.00239 0.00000 0.00110 0.00114 0.05087 D59 -3.09928 0.00095 0.00000 -0.00381 -0.00368 -3.10296 D60 -3.11721 0.00287 0.00000 0.00267 0.00266 -3.11454 D61 0.01698 0.00143 0.00000 -0.00223 -0.00216 0.01482 D62 -0.29830 -0.00565 0.00000 -0.00831 -0.00829 -0.30659 D63 2.86574 -0.01066 0.00000 -0.01921 -0.01924 2.84649 D64 2.29937 -0.01000 0.00000 -0.00812 -0.00799 2.29139 D65 0.33146 -0.00257 0.00000 -0.00035 -0.00034 0.33112 D66 -1.89684 -0.01579 0.00000 -0.00765 -0.00752 -1.90436 D67 -0.86570 -0.00551 0.00000 0.00359 0.00362 -0.86208 D68 -2.83361 0.00192 0.00000 0.01136 0.01127 -2.82234 D69 1.22127 -0.01130 0.00000 0.00406 0.00409 1.22536 D70 0.16228 0.00449 0.00000 0.01749 0.01731 0.17958 D71 -2.92698 0.00432 0.00000 -0.01798 -0.01845 -2.94543 D72 -1.88730 0.00783 0.00000 -0.01560 -0.01576 -1.90306 D73 0.04067 -0.00281 0.00000 -0.02052 -0.02058 0.02009 D74 2.21958 0.01166 0.00000 -0.02299 -0.02301 2.19658 D75 1.19989 0.00629 0.00000 0.02181 0.02158 1.22147 D76 3.12786 -0.00435 0.00000 0.01689 0.01676 -3.13857 D77 -0.97641 0.01012 0.00000 0.01442 0.01433 -0.96208 D78 -0.48970 -0.00974 0.00000 -0.00450 -0.00429 -0.49399 D79 1.70311 -0.00747 0.00000 0.00583 0.00589 1.70900 D80 -2.47474 0.00315 0.00000 0.01242 0.01252 -2.46222 D81 -2.40206 -0.00193 0.00000 0.00208 0.00220 -2.39986 D82 -0.20925 0.00034 0.00000 0.01241 0.01238 -0.19687 D83 1.89608 0.01096 0.00000 0.01899 0.01901 1.91509 D84 1.67293 -0.01317 0.00000 0.00052 0.00065 1.67358 D85 -2.41745 -0.01089 0.00000 0.01085 0.01083 -2.40662 D86 -0.31211 -0.00028 0.00000 0.01743 0.01746 -0.29465 Item Value Threshold Converged? Maximum Force 0.073575 0.000450 NO RMS Force 0.016289 0.000300 NO Maximum Displacement 0.128314 0.001800 NO RMS Displacement 0.039323 0.001200 NO Predicted change in Energy= 3.116458D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.496828 -0.659795 -1.630816 2 6 0 -3.083427 -1.292077 -1.303325 3 6 0 -1.986481 -0.219853 -1.063534 4 6 0 -2.720788 1.038701 -0.765108 5 6 0 -3.854868 0.856469 0.016685 6 6 0 -4.907096 -0.100552 -0.497297 7 1 0 -1.328581 -0.570476 -0.283829 8 1 0 -3.261922 -1.837138 -0.388972 9 1 0 -2.726519 -1.962579 -2.068832 10 1 0 -5.130681 -1.433616 -2.029717 11 1 0 -2.135173 1.829346 -0.325392 12 1 0 -3.994386 1.388940 0.939828 13 1 0 -5.840134 -0.299954 -0.003393 14 1 0 -1.404111 -0.015536 -1.949797 15 6 0 -5.383884 2.359113 -2.900960 16 8 0 -4.644931 3.581938 -3.044366 17 6 0 -3.309037 3.114795 -2.927470 18 6 0 -3.265296 1.596027 -2.969091 19 6 0 -4.494452 1.122047 -3.129229 20 1 0 -2.601774 1.196217 -3.717469 21 1 0 -4.770343 0.664309 -4.063120 22 8 0 -6.603627 2.334765 -2.635660 23 8 0 -2.324819 3.871106 -2.790717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582634 0.000000 3 C 2.610976 1.552564 0.000000 4 C 2.605505 2.419444 1.487354 0.000000 5 C 2.329255 2.637005 2.411682 1.389440 0.000000 6 C 1.328885 2.322753 2.977390 2.479832 1.512367 7 H 3.443855 2.153965 1.078753 2.181586 2.916951 8 H 2.110285 1.079349 2.167347 2.950382 2.787770 9 H 2.241227 1.078405 2.143682 3.272218 3.683692 10 H 1.076890 2.176907 3.506098 3.676843 3.325650 11 H 3.671153 3.405704 2.183158 1.077689 2.005207 12 H 3.325353 3.612400 3.260883 2.156740 1.074795 13 H 2.140668 3.205240 3.997618 3.478868 2.297607 14 H 3.175172 2.206261 1.079983 2.061199 3.260928 15 C 3.393220 4.601709 4.644303 3.660251 3.620563 16 O 4.473517 5.406065 5.044271 3.919872 4.174016 17 C 4.164095 4.702049 4.042683 3.054834 3.750468 18 C 2.897652 3.339011 2.926421 2.337658 3.131996 19 C 2.328134 3.339597 3.515353 2.956671 3.221238 20 H 3.374927 3.500240 3.070376 2.958954 3.953425 21 H 2.782834 3.780158 4.186782 3.900990 4.185669 22 O 3.796802 5.226941 5.505969 4.500577 4.095848 23 O 5.156749 5.426443 4.453491 3.504626 4.394382 6 7 8 9 10 6 C 0.000000 7 H 3.615545 0.000000 8 H 2.394590 2.313719 0.000000 9 H 3.269829 2.660529 1.767575 0.000000 10 H 2.043370 4.271896 2.519352 2.461976 0.000000 11 H 3.381955 2.532086 3.836237 4.215207 4.746021 12 H 2.262069 3.527487 3.565080 4.678911 4.251610 13 H 1.074365 4.528347 3.026348 4.089616 2.427860 14 H 3.793137 1.757586 3.034118 2.356673 3.988065 15 C 3.472013 5.646003 5.331166 5.141114 3.899740 16 O 4.485201 5.988429 6.191140 5.947575 5.140161 17 C 4.335665 4.948966 5.564875 5.182308 4.981204 18 C 3.418136 3.956669 4.294607 3.710044 3.679786 19 C 2.931227 4.580794 4.217216 3.710114 2.853967 20 H 4.167208 4.065969 4.551475 3.565327 4.019937 21 H 3.649494 5.258655 4.693818 3.880070 2.943783 22 O 3.658085 6.465110 5.798222 5.815534 4.091141 23 O 5.263269 5.196598 6.263434 5.891890 6.049137 11 12 13 14 15 11 H 0.000000 12 H 2.291596 0.000000 13 H 4.285363 2.673726 0.000000 14 H 2.564514 4.126986 4.852595 0.000000 15 C 4.179513 4.198046 3.959128 4.730990 0.000000 16 O 4.094299 4.594154 5.073964 4.964153 1.435938 17 C 3.130678 4.290020 5.159185 3.792567 2.208336 18 C 2.884573 3.981722 4.361181 2.664603 2.252855 19 C 3.732020 4.108348 3.688333 3.497909 1.540627 20 H 3.482061 4.864866 5.149744 2.455078 3.123964 21 H 4.719326 5.114360 4.307625 4.032349 2.144623 22 O 5.055677 4.526239 3.801776 5.747112 1.248499 23 O 3.206646 4.781796 6.125713 4.081769 3.414111 16 17 18 19 20 16 O 0.000000 17 C 1.420035 0.000000 18 C 2.419277 1.519968 0.000000 19 C 2.465950 2.327437 1.327074 0.000000 20 H 3.212355 2.192091 1.077116 1.983370 0.000000 21 H 3.092919 3.070830 2.080904 1.076007 2.259445 22 O 2.357747 3.398224 3.435312 2.482523 4.299004 23 O 2.351781 1.248756 2.468258 3.518412 2.844399 21 22 23 21 H 0.000000 22 O 2.861642 0.000000 23 O 4.228847 4.548911 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 -1.677781 1.126684 -0.550836 2 6 0 -2.713300 -0.052659 -0.754753 3 6 0 -2.199318 -1.406952 -0.196033 4 6 0 -1.109452 -1.056142 0.753360 5 6 0 -1.365225 0.082384 1.507604 6 6 0 -1.660094 1.361780 0.756969 7 1 0 -3.033841 -1.940954 0.230722 8 1 0 -3.571718 0.270489 -0.185816 9 1 0 -2.990342 -0.205799 -1.785652 10 1 0 -1.977422 1.952930 -1.173110 11 1 0 -0.803762 -1.840874 1.425791 12 1 0 -1.333859 0.065441 2.581807 13 1 0 -1.839351 2.312579 1.223991 14 1 0 -1.739156 -2.022041 -0.955164 15 6 0 1.689105 1.131791 -0.128945 16 8 0 2.603497 0.079304 0.214680 17 6 0 1.827927 -1.071748 -0.085435 18 6 0 0.563865 -0.687058 -0.836744 19 6 0 0.545149 0.625969 -1.028409 20 1 0 0.430446 -1.210527 -1.768602 21 1 0 0.683347 1.020619 -2.019844 22 8 0 1.838076 2.308897 0.259616 23 8 0 2.154728 -2.228971 0.251356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587330 0.7105441 0.5527424 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.8338374890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.001489 0.005222 -0.000518 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112562083417 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 1.0024 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 0.045340778 -0.078091005 -0.016261739 2 6 0.004162691 0.051157790 -0.038649866 3 6 -0.054057020 -0.004255825 -0.035820752 4 6 0.000946765 -0.011826665 0.054365620 5 6 -0.062612203 -0.043297265 -0.034610311 6 6 0.045383309 0.100411027 0.069346293 7 1 0.014705170 -0.001283427 0.023903784 8 1 -0.000714280 -0.018142462 0.022774757 9 1 0.001961071 -0.015823147 -0.021238388 10 1 -0.013194488 -0.004130064 -0.029786084 11 1 0.020171454 0.024348169 -0.012143890 12 1 -0.011232306 0.014074612 0.006606578 13 1 -0.014713610 0.011301697 0.005461259 14 1 0.018739734 -0.003954740 -0.025658994 15 6 -0.074249536 -0.018995496 0.017155122 16 8 0.009690299 -0.044381694 0.014878689 17 6 0.058996353 0.020805889 0.027170032 18 6 0.058962068 0.044928079 -0.006637362 19 6 -0.075723661 0.025206088 -0.002880297 20 1 0.040847187 -0.010934012 0.009647084 21 1 -0.014700621 -0.036822750 0.000067157 22 8 0.061972110 0.022210158 -0.016068575 23 8 -0.060681261 -0.022504956 -0.011620115 ------------------------------------------------------------------- Cartesian Forces: Max 0.100411027 RMS 0.035618014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082059832 RMS 0.017663149 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 --- -0.09969 0.00434 0.00521 0.00582 0.00842 Eigenvalues --- 0.01231 0.01574 0.01888 0.02141 0.02300 Eigenvalues --- 0.03094 0.03674 0.04165 0.04432 0.04758 Eigenvalues --- 0.04990 0.05191 0.05305 0.05353 0.05731 Eigenvalues --- 0.06076 0.06555 0.07002 0.07158 0.07599 Eigenvalues --- 0.08095 0.08156 0.08522 0.08680 0.09889 Eigenvalues --- 0.10266 0.12197 0.13634 0.15796 0.15995 Eigenvalues --- 0.16040 0.18919 0.21610 0.24067 0.24828 Eigenvalues --- 0.25000 0.25526 0.27445 0.28573 0.30270 Eigenvalues --- 0.32909 0.34264 0.35557 0.37214 0.37225 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37307 0.37931 0.38186 Eigenvalues --- 0.40907 0.80190 0.802151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 R14 R11 D83 1 0.63400 0.60447 0.17641 -0.11766 0.10410 D44 D66 D43 D21 D20 1 0.09853 -0.08596 0.07938 0.07853 0.07422 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.06913 0.00434 -0.01884 -0.09969 2 R2 0.15064 -0.06183 -0.00331 0.00434 3 R3 0.04882 0.00355 -0.00444 0.00521 4 R4 0.03581 0.63400 -0.00347 0.00582 5 R5 -0.02717 0.00686 -0.00273 0.00842 6 R6 0.06624 -0.00112 -0.01298 0.01231 7 R7 0.05956 0.00041 0.00782 0.01574 8 R8 0.03163 0.01120 0.00887 0.01888 9 R9 0.06202 0.00091 -0.00048 0.02141 10 R10 0.07074 0.00311 -0.00510 0.02300 11 R11 0.00315 -0.11766 0.01691 0.03094 12 R12 0.05448 0.00531 0.01515 0.03674 13 R13 0.00584 0.60447 0.00028 0.04165 14 R14 -0.13886 0.17641 0.01966 0.04432 15 R15 0.03398 0.00020 0.01482 0.04758 16 R16 0.03093 0.00085 -0.00713 0.04990 17 R17 -0.05386 0.00765 -0.02958 0.05191 18 R18 -0.03667 0.01281 0.00235 0.05305 19 R19 -0.07016 -0.00858 0.02155 0.05353 20 R20 -0.02798 0.00400 0.02316 0.05731 21 R21 -0.05687 0.00764 0.02290 0.06076 22 R22 -0.06833 -0.01046 -0.00616 0.06555 23 R23 0.17510 -0.06596 0.03838 0.07002 24 R24 0.05042 0.00722 -0.00583 0.07158 25 R25 0.04256 -0.00135 -0.01758 0.07599 26 A1 0.13080 0.05864 -0.00333 0.08095 27 A2 0.05551 0.02214 -0.01955 0.08156 28 A3 -0.06607 -0.02923 -0.04661 0.08522 29 A4 0.10783 0.00906 -0.01558 0.08680 30 A5 -0.14491 -0.03816 0.02073 0.09889 31 A6 -0.08374 -0.02426 0.01364 0.10266 32 A7 -0.00155 0.00138 0.03532 0.12197 33 A8 0.00567 0.00278 -0.01756 0.13634 34 A9 -0.02216 -0.00588 -0.00562 0.15796 35 A10 -0.03592 -0.01402 -0.00298 0.15995 36 A11 0.05896 0.01356 -0.01741 0.16040 37 A12 -0.01051 0.00078 -0.03134 0.18919 38 A13 0.05336 0.02883 0.01633 0.21610 39 A14 0.00290 -0.01640 -0.02764 0.24067 40 A15 -0.03266 0.00267 -0.04356 0.24828 41 A16 -0.06282 -0.02766 0.00650 0.25000 42 A17 0.03874 0.00757 -0.00827 0.25526 43 A18 -0.00052 0.00590 0.00274 0.27445 44 A19 0.12167 0.05732 -0.00099 0.28573 45 A20 0.06498 -0.00009 -0.00530 0.30270 46 A21 -0.16202 -0.05058 -0.07871 0.32909 47 A22 0.05122 0.00824 0.06223 0.34264 48 A23 -0.04754 -0.01161 0.02177 0.35557 49 A24 -0.05996 -0.01166 0.02201 0.37214 50 A25 0.02342 -0.00686 -0.00452 0.37225 51 A26 0.00780 0.03290 0.00200 0.37229 52 A27 -0.03196 -0.02644 -0.00046 0.37230 53 A28 0.05569 0.00755 0.00000 0.37230 54 A29 0.01001 0.02748 0.00000 0.37230 55 A30 -0.06548 -0.03492 0.00000 0.37230 56 A31 -0.06925 -0.02308 0.00000 0.37230 57 A32 -0.05101 0.01818 0.00000 0.37230 58 A33 0.12080 0.00512 0.06193 0.37307 59 A34 0.11211 0.00471 0.04190 0.37931 60 A35 -0.04598 -0.01413 0.09127 0.38186 61 A36 -0.05515 0.01838 0.02998 0.40907 62 A37 0.10190 -0.00399 -0.07629 0.80190 63 A38 -0.09689 -0.02749 -0.05170 0.80215 64 A39 -0.02656 -0.02249 0.000001000.00000 65 A40 -0.06702 -0.02314 0.000001000.00000 66 A41 -0.02233 0.01165 0.000001000.00000 67 A42 0.07983 0.01509 0.000001000.00000 68 A43 0.11025 0.03972 0.000001000.00000 69 A44 0.00433 0.01401 0.000001000.00000 70 A45 -0.03083 -0.03869 0.000001000.00000 71 A46 -0.13872 -0.05748 0.000001000.00000 72 A47 0.02162 0.02029 0.000001000.00000 73 A48 0.05552 0.02435 0.000001000.00000 74 A49 0.09594 0.04007 0.000001000.00000 75 D1 0.18035 0.05355 0.000001000.00000 76 D2 0.14022 0.03921 0.000001000.00000 77 D3 0.11985 0.03889 0.000001000.00000 78 D4 -0.05825 -0.00484 0.000001000.00000 79 D5 -0.09837 -0.01918 0.000001000.00000 80 D6 -0.11875 -0.01950 0.000001000.00000 81 D7 0.05407 0.02997 0.000001000.00000 82 D8 0.01395 0.01563 0.000001000.00000 83 D9 -0.00643 0.01532 0.000001000.00000 84 D10 -0.12322 -0.05795 0.000001000.00000 85 D11 -0.14191 -0.06735 0.000001000.00000 86 D12 0.10553 0.01761 0.000001000.00000 87 D13 0.08684 0.00821 0.000001000.00000 88 D14 -0.03863 -0.03317 0.000001000.00000 89 D15 -0.05732 -0.04257 0.000001000.00000 90 D16 0.00196 0.03833 0.000001000.00000 91 D17 0.00834 0.04180 0.000001000.00000 92 D18 0.04470 0.04612 0.000001000.00000 93 D19 0.03532 0.07075 0.000001000.00000 94 D20 0.04170 0.07422 0.000001000.00000 95 D21 0.07806 0.07853 0.000001000.00000 96 D22 0.04017 0.04844 0.000001000.00000 97 D23 0.04655 0.05191 0.000001000.00000 98 D24 0.08292 0.05623 0.000001000.00000 99 D25 0.02183 0.02433 0.000001000.00000 100 D26 -0.01991 -0.00084 0.000001000.00000 101 D27 -0.03945 -0.00296 0.000001000.00000 102 D28 0.03809 0.02883 0.000001000.00000 103 D29 -0.00364 0.00365 0.000001000.00000 104 D30 -0.02319 0.00153 0.000001000.00000 105 D31 0.03640 0.02788 0.000001000.00000 106 D32 -0.00533 0.00270 0.000001000.00000 107 D33 -0.02488 0.00058 0.000001000.00000 108 D34 -0.15449 -0.06214 0.000001000.00000 109 D35 0.08937 0.00234 0.000001000.00000 110 D36 -0.05348 -0.04168 0.000001000.00000 111 D37 -0.15874 -0.04558 0.000001000.00000 112 D38 0.08512 0.01890 0.000001000.00000 113 D39 -0.05773 -0.02512 0.000001000.00000 114 D40 -0.14774 -0.04164 0.000001000.00000 115 D41 0.09612 0.02285 0.000001000.00000 116 D42 -0.04673 -0.02118 0.000001000.00000 117 D43 0.20196 0.07938 0.000001000.00000 118 D44 0.23680 0.09853 0.000001000.00000 119 D45 -0.02707 0.02665 0.000001000.00000 120 D46 0.00777 0.04580 0.000001000.00000 121 D47 0.04296 0.04286 0.000001000.00000 122 D48 0.07780 0.06201 0.000001000.00000 123 D49 -0.00402 0.05996 0.000001000.00000 124 D50 0.06642 0.06567 0.000001000.00000 125 D51 -0.01355 0.04533 0.000001000.00000 126 D52 -0.03876 0.02586 0.000001000.00000 127 D53 0.03167 0.03157 0.000001000.00000 128 D54 -0.04830 0.01123 0.000001000.00000 129 D55 -0.03252 0.03075 0.000001000.00000 130 D56 0.03791 0.03646 0.000001000.00000 131 D57 -0.04206 0.01612 0.000001000.00000 132 D58 0.00897 0.01083 0.000001000.00000 133 D59 0.02802 0.02063 0.000001000.00000 134 D60 -0.02507 -0.00734 0.000001000.00000 135 D61 -0.00602 0.00246 0.000001000.00000 136 D62 -0.04212 -0.01424 0.000001000.00000 137 D63 -0.09159 -0.03378 0.000001000.00000 138 D64 -0.04317 -0.03854 0.000001000.00000 139 D65 -0.02236 -0.01159 0.000001000.00000 140 D66 -0.18222 -0.08596 0.000001000.00000 141 D67 0.00650 -0.01827 0.000001000.00000 142 D68 0.02731 0.00868 0.000001000.00000 143 D69 -0.13254 -0.06569 0.000001000.00000 144 D70 0.07296 0.03953 0.000001000.00000 145 D71 0.02379 0.02294 0.000001000.00000 146 D72 0.00217 -0.01518 0.000001000.00000 147 D73 -0.08043 -0.04877 0.000001000.00000 148 D74 0.10669 0.02406 0.000001000.00000 149 D75 0.05090 0.00216 0.000001000.00000 150 D76 -0.03170 -0.03143 0.000001000.00000 151 D77 0.15543 0.04139 0.000001000.00000 152 D78 -0.08331 -0.01279 0.000001000.00000 153 D79 -0.08294 -0.00568 0.000001000.00000 154 D80 0.06618 0.06718 0.000001000.00000 155 D81 0.04718 0.02414 0.000001000.00000 156 D82 0.04755 0.03124 0.000001000.00000 157 D83 0.19668 0.10410 0.000001000.00000 158 D84 -0.11903 -0.03256 0.000001000.00000 159 D85 -0.11866 -0.02546 0.000001000.00000 160 D86 0.03047 0.04740 0.000001000.00000 RFO step: Lambda0=3.443086932D-03 Lambda=-1.28545669D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.04741370 RMS(Int)= 0.00124311 Iteration 2 RMS(Cart)= 0.00127601 RMS(Int)= 0.00076025 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00076025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99075 -0.01712 0.00000 -0.03270 -0.03317 2.95758 R2 2.51123 0.08196 0.00000 0.09488 0.09556 2.60679 R3 2.03503 0.02177 0.00000 0.02755 0.02755 2.06258 R4 4.39954 -0.02146 0.00000 0.02375 0.02366 4.42320 R5 2.93392 -0.00322 0.00000 -0.01049 -0.00963 2.92429 R6 2.03967 0.02857 0.00000 0.03625 0.03625 2.07593 R7 2.03789 0.02556 0.00000 0.03254 0.03254 2.07043 R8 2.81069 0.01551 0.00000 0.02062 0.02134 2.83203 R9 2.03855 0.02666 0.00000 0.03397 0.03397 2.07251 R10 2.04087 0.03041 0.00000 0.03882 0.03882 2.07970 R11 2.62566 0.02066 0.00000 0.00744 0.00672 2.63238 R12 2.03654 0.02387 0.00000 0.03049 0.03049 2.06703 R13 4.41753 -0.02106 0.00000 0.01568 0.01536 4.43289 R14 2.85796 -0.05902 0.00000 -0.06811 -0.06811 2.78985 R15 2.03107 0.01411 0.00000 0.01828 0.01828 2.04935 R16 2.03026 0.01319 0.00000 0.01692 0.01692 2.04718 R17 2.71353 -0.01960 0.00000 -0.02802 -0.02793 2.68560 R18 2.91136 -0.01360 0.00000 -0.01912 -0.01938 2.89198 R19 2.35932 -0.06439 0.00000 -0.04389 -0.04389 2.31543 R20 2.68348 -0.00842 0.00000 -0.01382 -0.01366 2.66982 R21 2.87232 -0.01950 0.00000 -0.02731 -0.02721 2.84511 R22 2.35981 -0.06273 0.00000 -0.04279 -0.04279 2.31702 R23 2.50781 0.08206 0.00000 0.10214 0.10157 2.60938 R24 2.03545 0.02252 0.00000 0.02865 0.02865 2.06410 R25 2.03336 0.01938 0.00000 0.02407 0.02407 2.05743 A1 1.84143 0.01261 0.00000 0.05617 0.05337 1.89480 A2 1.89149 0.00459 0.00000 0.02146 0.01982 1.91132 A3 2.02421 -0.00178 0.00000 -0.02606 -0.02567 1.99854 A4 2.02266 0.01484 0.00000 0.04082 0.03764 2.06030 A5 1.80002 -0.02056 0.00000 -0.06164 -0.05975 1.74027 A6 1.88826 -0.00942 0.00000 -0.03118 -0.03087 1.85738 A7 1.96821 0.00147 0.00000 -0.00029 -0.00143 1.96678 A8 1.80221 0.00277 0.00000 0.00449 0.00419 1.80640 A9 1.97913 -0.00609 0.00000 -0.01139 -0.01063 1.96850 A10 1.91214 -0.01046 0.00000 -0.01903 -0.01854 1.89361 A11 1.88094 0.01194 0.00000 0.02710 0.02732 1.90826 A12 1.91994 -0.00081 0.00000 -0.00341 -0.00345 1.91649 A13 1.84061 0.00571 0.00000 0.02450 0.02437 1.86497 A14 1.89448 -0.00183 0.00000 -0.00303 -0.00346 1.89103 A15 1.96590 -0.00153 0.00000 -0.01060 -0.01030 1.95560 A16 2.01651 -0.00860 0.00000 -0.02845 -0.02777 1.98873 A17 1.84501 0.00558 0.00000 0.01632 0.01582 1.86083 A18 1.90261 0.00072 0.00000 0.00113 0.00118 1.90379 A19 1.98764 0.01497 0.00000 0.05181 0.04927 2.03692 A20 2.02015 0.00975 0.00000 0.02333 0.02057 2.04072 A21 1.69871 -0.02463 0.00000 -0.06875 -0.06760 1.63111 A22 1.88617 0.00079 0.00000 0.01851 0.01720 1.90337 A23 1.95157 0.00251 0.00000 -0.01504 -0.01392 1.93765 A24 1.91383 -0.00614 0.00000 -0.02214 -0.02208 1.89175 A25 2.04840 0.00849 0.00000 0.00817 0.00640 2.05480 A26 2.12263 0.00002 0.00000 0.00780 0.00867 2.13131 A27 2.11190 -0.00851 0.00000 -0.01625 -0.01542 2.09648 A28 1.91919 0.00664 0.00000 0.02602 0.02561 1.94481 A29 2.19216 0.00447 0.00000 0.00714 0.00733 2.19949 A30 2.17176 -0.01113 0.00000 -0.03306 -0.03288 2.13888 A31 1.95185 -0.01837 0.00000 -0.03351 -0.03364 1.91821 A32 2.14193 -0.01533 0.00000 -0.02496 -0.02497 2.11696 A33 2.18934 0.03375 0.00000 0.05867 0.05865 2.24799 A34 1.76783 0.04091 0.00000 0.06163 0.06194 1.82977 A35 1.93213 -0.01498 0.00000 -0.02371 -0.02339 1.90874 A36 2.15464 -0.01541 0.00000 -0.02707 -0.02723 2.12740 A37 2.19628 0.03036 0.00000 0.05077 0.05062 2.24691 A38 1.79170 -0.00153 0.00000 -0.02815 -0.02830 1.76339 A39 1.81766 -0.00760 0.00000 -0.01031 -0.01075 1.80690 A40 2.00764 -0.00689 0.00000 -0.03313 -0.03272 1.97493 A41 1.91084 -0.00893 0.00000 -0.01293 -0.01340 1.89744 A42 1.99067 0.00741 0.00000 0.02842 0.02752 2.01819 A43 1.93280 0.01467 0.00000 0.04748 0.04710 1.97990 A44 2.11601 0.00623 0.00000 -0.00077 -0.00047 2.11554 A45 1.76872 -0.00982 0.00000 -0.01623 -0.01647 1.75226 A46 1.80571 -0.01185 0.00000 -0.04983 -0.04893 1.75678 A47 1.80293 0.00041 0.00000 0.00889 0.00871 1.81164 A48 1.89880 0.00508 0.00000 0.02286 0.02154 1.92034 A49 2.08766 0.01101 0.00000 0.03752 0.03645 2.12411 D1 -1.21714 0.02960 0.00000 0.08560 0.08583 -1.13131 D2 0.84511 0.01954 0.00000 0.06550 0.06560 0.91071 D3 2.92215 0.01719 0.00000 0.05840 0.05866 2.98081 D4 2.88919 0.00171 0.00000 -0.00895 -0.00940 2.87979 D5 -1.33175 -0.00836 0.00000 -0.02905 -0.02963 -1.36138 D6 0.74529 -0.01070 0.00000 -0.03614 -0.03656 0.70872 D7 0.76244 0.01171 0.00000 0.03328 0.03316 0.79561 D8 2.82469 0.00165 0.00000 0.01318 0.01293 2.83762 D9 -1.38146 -0.00070 0.00000 0.00608 0.00600 -1.37546 D10 0.94551 -0.01678 0.00000 -0.05778 -0.06026 0.88526 D11 -2.18367 -0.01517 0.00000 -0.06661 -0.06877 -2.25244 D12 3.03794 0.00698 0.00000 0.03417 0.03452 3.07246 D13 -0.09125 0.00859 0.00000 0.02534 0.02601 -0.06524 D14 -1.18568 -0.01069 0.00000 -0.02434 -0.02509 -1.21077 D15 1.96832 -0.00908 0.00000 -0.03317 -0.03360 1.93472 D16 -2.42297 -0.00179 0.00000 -0.01028 -0.00999 -2.43295 D17 -0.44495 -0.00561 0.00000 -0.01154 -0.01146 -0.45641 D18 1.72777 -0.00247 0.00000 0.00270 0.00311 1.73088 D19 -0.41975 -0.00060 0.00000 0.00554 0.00539 -0.41436 D20 1.55827 -0.00442 0.00000 0.00428 0.00392 1.56218 D21 -2.55220 -0.00129 0.00000 0.01852 0.01849 -2.53372 D22 1.73175 0.00078 0.00000 0.00393 0.00433 1.73608 D23 -2.57341 -0.00305 0.00000 0.00267 0.00286 -2.57055 D24 -0.40070 0.00009 0.00000 0.01691 0.01743 -0.38327 D25 0.33050 0.00293 0.00000 0.00659 0.00553 0.33603 D26 2.50120 -0.00499 0.00000 -0.01457 -0.01526 2.48594 D27 -1.67346 -0.00632 0.00000 -0.02200 -0.02260 -1.69606 D28 -1.66614 0.00517 0.00000 0.01307 0.01260 -1.65354 D29 0.50455 -0.00275 0.00000 -0.00809 -0.00818 0.49637 D30 2.61309 -0.00408 0.00000 -0.01551 -0.01553 2.59756 D31 2.52832 0.00507 0.00000 0.01203 0.01150 2.53983 D32 -1.58417 -0.00286 0.00000 -0.00913 -0.00928 -1.59345 D33 0.52437 -0.00418 0.00000 -0.01656 -0.01663 0.50774 D34 0.67454 -0.01590 0.00000 -0.05910 -0.06100 0.61354 D35 2.87658 0.00781 0.00000 0.03611 0.03579 2.91237 D36 -1.38186 -0.01047 0.00000 -0.02224 -0.02280 -1.40466 D37 -1.41739 -0.01254 0.00000 -0.05581 -0.05705 -1.47444 D38 0.78465 0.01116 0.00000 0.03940 0.03974 0.82439 D39 2.80940 -0.00712 0.00000 -0.01895 -0.01886 2.79054 D40 2.76047 -0.01225 0.00000 -0.05167 -0.05282 2.70765 D41 -1.32068 0.01146 0.00000 0.04354 0.04397 -1.27671 D42 0.70407 -0.00682 0.00000 -0.01481 -0.01462 0.68944 D43 -0.98898 0.02426 0.00000 0.08167 0.08211 -0.90687 D44 2.17658 0.02427 0.00000 0.09515 0.09532 2.27190 D45 3.02346 -0.00159 0.00000 -0.00715 -0.00751 3.01595 D46 -0.09416 -0.00158 0.00000 0.00633 0.00569 -0.08847 D47 0.91550 0.00396 0.00000 0.01742 0.01725 0.93275 D48 -2.20212 0.00397 0.00000 0.03090 0.03045 -2.17167 D49 -2.61629 -0.00852 0.00000 -0.01165 -0.01217 -2.62846 D50 1.67461 0.00454 0.00000 0.01678 0.01610 1.69072 D51 -0.44390 -0.00443 0.00000 -0.01597 -0.01601 -0.45991 D52 1.58264 -0.01341 0.00000 -0.02852 -0.02871 1.55392 D53 -0.40964 -0.00035 0.00000 -0.00009 -0.00044 -0.41009 D54 -2.52816 -0.00932 0.00000 -0.03284 -0.03255 -2.56071 D55 -0.50916 -0.01192 0.00000 -0.02731 -0.02706 -0.53622 D56 -2.50144 0.00113 0.00000 0.00112 0.00121 -2.50023 D57 1.66323 -0.00783 0.00000 -0.03164 -0.03090 1.63233 D58 0.05087 0.00344 0.00000 0.01051 0.00984 0.06071 D59 -3.10296 0.00199 0.00000 0.01956 0.01833 -3.08463 D60 -3.11454 0.00355 0.00000 -0.00254 -0.00274 -3.11729 D61 0.01482 0.00210 0.00000 0.00651 0.00575 0.02056 D62 -0.30659 -0.00681 0.00000 -0.00834 -0.00866 -0.31525 D63 2.84649 -0.01243 0.00000 -0.02638 -0.02591 2.82058 D64 2.29139 -0.01194 0.00000 -0.02651 -0.02680 2.26458 D65 0.33112 -0.00289 0.00000 -0.01213 -0.01214 0.31898 D66 -1.90436 -0.01921 0.00000 -0.07557 -0.07559 -1.97995 D67 -0.86208 -0.00654 0.00000 -0.00857 -0.00862 -0.87069 D68 -2.82234 0.00252 0.00000 0.00581 0.00605 -2.81629 D69 1.22536 -0.01381 0.00000 -0.05763 -0.05740 1.16796 D70 0.17958 0.00613 0.00000 0.01594 0.01653 0.19611 D71 -2.94543 0.00710 0.00000 0.01564 0.01637 -2.92906 D72 -1.90306 0.00883 0.00000 0.01147 0.01164 -1.89143 D73 0.02009 -0.00371 0.00000 -0.01782 -0.01742 0.00267 D74 2.19658 0.01411 0.00000 0.05574 0.05640 2.25297 D75 1.22147 0.00729 0.00000 0.01085 0.01083 1.23230 D76 -3.13857 -0.00525 0.00000 -0.01844 -0.01822 3.12640 D77 -0.96208 0.01257 0.00000 0.05512 0.05559 -0.90649 D78 -0.49399 -0.01076 0.00000 -0.02568 -0.02548 -0.51947 D79 1.70900 -0.00799 0.00000 -0.02993 -0.02962 1.67938 D80 -2.46222 0.00576 0.00000 0.03024 0.03110 -2.43113 D81 -2.39986 -0.00204 0.00000 0.01595 0.01602 -2.38384 D82 -0.19687 0.00073 0.00000 0.01170 0.01189 -0.18499 D83 1.91509 0.01449 0.00000 0.07187 0.07260 1.98769 D84 1.67358 -0.01563 0.00000 -0.04550 -0.04571 1.62787 D85 -2.40662 -0.01285 0.00000 -0.04975 -0.04985 -2.45647 D86 -0.29465 0.00090 0.00000 0.01042 0.01087 -0.28378 Item Value Threshold Converged? Maximum Force 0.082060 0.000450 NO RMS Force 0.017663 0.000300 NO Maximum Displacement 0.220232 0.001800 NO RMS Displacement 0.047279 0.001200 NO Predicted change in Energy=-6.582725D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.488008 -0.694237 -1.620813 2 6 0 -3.069558 -1.297475 -1.349545 3 6 0 -1.996408 -0.210726 -1.100595 4 6 0 -2.726787 1.044533 -0.730721 5 6 0 -3.890487 0.893672 0.019930 6 6 0 -4.914294 -0.044642 -0.480988 7 1 0 -1.312060 -0.572855 -0.323845 8 1 0 -3.207444 -1.869981 -0.422183 9 1 0 -2.731677 -1.964151 -2.150650 10 1 0 -5.135777 -1.462892 -2.046102 11 1 0 -2.130807 1.857527 -0.306101 12 1 0 -4.070707 1.463414 0.924910 13 1 0 -5.868838 -0.183412 0.012134 14 1 0 -1.420137 0.016826 -2.010152 15 6 0 -5.394305 2.322717 -2.889586 16 8 0 -4.621737 3.508906 -3.015235 17 6 0 -3.280732 3.082248 -2.889962 18 6 0 -3.226549 1.579258 -2.959401 19 6 0 -4.509445 1.096952 -3.127415 20 1 0 -2.509736 1.164656 -3.671686 21 1 0 -4.814486 0.588386 -4.040474 22 8 0 -6.588934 2.366754 -2.620861 23 8 0 -2.360245 3.876717 -2.732242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565082 0.000000 3 C 2.590845 1.547466 0.000000 4 C 2.630111 2.446515 1.498645 0.000000 5 C 2.360196 2.711183 2.462277 1.392994 0.000000 6 C 1.379455 2.393123 2.987567 2.456391 1.476324 7 H 3.432711 2.160077 1.096727 2.186995 2.986163 8 H 2.111618 1.098533 2.163326 2.969953 2.880936 9 H 2.231167 1.095623 2.172035 3.326921 3.771129 10 H 1.091470 2.186737 3.509636 3.717612 3.372333 11 H 3.714345 3.453124 2.219674 1.093825 2.032680 12 H 3.363079 3.714559 3.347855 2.173176 1.084469 13 H 2.198670 3.306248 4.029221 3.454296 2.252563 14 H 3.173173 2.210063 1.100528 2.097728 3.315528 15 C 3.396053 4.569680 4.600492 3.661981 3.573363 16 O 4.430430 5.318372 4.939014 3.857846 4.072640 17 C 4.162943 4.647521 3.961691 3.020176 3.691767 18 C 2.924359 3.300284 2.858749 2.345785 3.128459 19 C 2.340655 3.311703 3.483299 2.987433 3.214065 20 H 3.402223 3.430427 2.960690 2.951409 3.950688 21 H 2.757983 3.720530 4.150064 3.939673 4.175387 22 O 3.844952 5.237254 5.481415 4.498564 4.052822 23 O 5.162970 5.402521 4.416088 3.487363 4.337585 6 7 8 9 10 6 C 0.000000 7 H 3.644145 0.000000 8 H 2.499732 2.298845 0.000000 9 H 3.352030 2.699673 1.795221 0.000000 10 H 2.123693 4.287091 2.553684 2.458025 0.000000 11 H 3.375890 2.564648 3.881615 4.285864 4.804438 12 H 2.227649 3.649097 3.697486 4.795860 4.304016 13 H 1.083319 4.585714 3.180592 4.206001 2.531952 14 H 3.814611 1.789703 3.045677 2.379946 3.999605 15 C 3.411180 5.624242 5.333776 5.100280 3.887048 16 O 4.374437 5.904093 6.136495 5.854416 5.091388 17 C 4.271899 4.880615 5.533523 5.129735 4.981123 18 C 3.409995 3.904230 4.281949 3.668068 3.705933 19 C 2.910449 4.568537 4.220921 3.672177 2.848567 20 H 4.174309 3.957450 4.500565 3.486006 4.054951 21 H 3.616715 5.237251 4.660277 3.798022 2.878974 22 O 3.632948 6.462429 5.849666 5.818614 4.136206 23 O 5.193107 5.166986 6.251292 5.881491 6.056879 11 12 13 14 15 11 H 0.000000 12 H 2.331078 0.000000 13 H 4.270782 2.603549 0.000000 14 H 2.607110 4.211025 4.890876 0.000000 15 C 4.188224 4.128038 3.863398 4.678093 0.000000 16 O 4.033756 4.473524 4.934920 4.843042 1.421159 17 C 3.081981 4.218760 5.077892 3.692247 2.245903 18 C 2.884109 3.976669 4.349565 2.570095 2.292766 19 C 3.767785 4.092447 3.652950 3.458146 1.530373 20 H 3.456996 4.863597 5.164434 2.294653 3.205234 21 H 4.770576 5.096461 4.258047 3.996310 2.160703 22 O 5.048992 4.441845 3.735579 5.710656 1.225272 23 O 3.164795 4.703666 6.027144 4.037818 3.412505 16 17 18 19 20 16 O 0.000000 17 C 1.412808 0.000000 18 C 2.381850 1.505569 0.000000 19 C 2.417171 2.346810 1.380822 0.000000 20 H 3.222885 2.209680 1.092275 2.073560 0.000000 21 H 3.101242 3.145699 2.161501 1.088745 2.404156 22 O 2.308659 3.395372 3.469927 2.488628 4.380540 23 O 2.308618 1.226113 2.465847 3.535861 2.874052 21 22 23 21 H 0.000000 22 O 2.885578 0.000000 23 O 4.306726 4.491571 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 -1.705450 1.135271 -0.546393 2 6 0 -2.699779 -0.052039 -0.772414 3 6 0 -2.172366 -1.389499 -0.199975 4 6 0 -1.106752 -1.045712 0.796126 5 6 0 -1.298350 0.114759 1.542470 6 6 0 -1.593175 1.361997 0.809662 7 1 0 -3.019363 -1.940390 0.226550 8 1 0 -3.588890 0.245566 -0.199973 9 1 0 -2.965398 -0.188262 -1.826586 10 1 0 -1.987887 1.973934 -1.185283 11 1 0 -0.773600 -1.847352 1.461585 12 1 0 -1.203520 0.127714 2.622708 13 1 0 -1.704650 2.317846 1.307162 14 1 0 -1.692730 -2.009100 -0.972766 15 6 0 1.668910 1.141861 -0.163212 16 8 0 2.534013 0.063249 0.165249 17 6 0 1.777458 -1.100475 -0.098186 18 6 0 0.530212 -0.724730 -0.853124 19 6 0 0.526451 0.641938 -1.050288 20 1 0 0.339431 -1.295731 -1.764511 21 1 0 0.609103 1.076726 -2.045021 22 8 0 1.878686 2.275228 0.252438 23 8 0 2.140371 -2.208624 0.280830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2496383 0.7207585 0.5634351 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4915848218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.002111 -0.005193 0.003138 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.516644905607E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0011 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 0.020612739 -0.044115018 0.024996569 2 6 -0.005632976 0.043686538 -0.026344309 3 6 -0.043633848 0.003282929 -0.027127467 4 6 0.006946400 -0.011271510 0.044911827 5 6 -0.044413164 -0.037435390 -0.032251559 6 6 0.052815495 0.053269850 0.014315150 7 1 0.007993997 0.001798163 0.013079736 8 1 0.000348122 -0.011842883 0.011016546 9 1 -0.000086848 -0.006910882 -0.011258630 10 1 -0.007149178 0.004959733 -0.018248432 11 1 0.013371345 0.012086551 -0.014942076 12 1 -0.006885501 0.010956377 0.001109158 13 1 -0.008812636 0.007751098 -0.001902383 14 1 0.010229112 -0.004367536 -0.011652072 15 6 -0.019023102 -0.020995515 0.009296351 16 8 0.001635698 -0.016623568 0.012215854 17 6 0.020493350 -0.008299818 0.019287805 18 6 0.002561992 0.011644682 -0.017123298 19 6 -0.014310659 0.030206940 -0.001320576 20 1 0.023576882 -0.006250600 0.016753606 21 1 -0.005860745 -0.026830124 0.009060839 22 8 0.017810608 0.014798614 -0.007337219 23 8 -0.022587084 0.000501368 -0.006535420 ------------------------------------------------------------------- Cartesian Forces: Max 0.053269850 RMS 0.020679698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046822060 RMS 0.009207416 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 --- -0.10981 0.00400 0.00519 0.00561 0.00805 Eigenvalues --- 0.01175 0.01543 0.01842 0.02097 0.02283 Eigenvalues --- 0.03018 0.03301 0.03758 0.04104 0.04549 Eigenvalues --- 0.04987 0.05024 0.05148 0.05300 0.05743 Eigenvalues --- 0.05877 0.06702 0.06770 0.07383 0.07581 Eigenvalues --- 0.08078 0.08157 0.08273 0.08855 0.10146 Eigenvalues --- 0.10410 0.12175 0.13911 0.15607 0.15993 Eigenvalues --- 0.16118 0.19164 0.21562 0.23747 0.24540 Eigenvalues --- 0.25000 0.25601 0.27485 0.28573 0.30231 Eigenvalues --- 0.32733 0.34157 0.35734 0.37108 0.37224 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37277 0.38074 0.40135 Eigenvalues --- 0.48306 0.80207 0.815321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 R2 D83 R23 1 0.58496 0.56003 -0.15107 0.14820 -0.13946 R11 D44 R14 D66 D43 1 -0.13846 0.12801 0.11058 -0.10745 0.09969 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.07754 -0.07215 -0.00375 -0.10981 2 R2 0.21943 -0.15107 -0.00980 0.00400 3 R3 0.05729 -0.00461 -0.00465 0.00519 4 R4 -0.04266 0.58496 0.00247 0.00561 5 R5 -0.02188 -0.01900 -0.01820 0.00805 6 R6 0.07613 0.00622 0.02167 0.01175 7 R7 0.06837 0.00215 0.01414 0.01543 8 R8 0.04783 -0.03005 0.01425 0.01842 9 R9 0.07131 0.00521 0.00045 0.02097 10 R10 0.08146 0.00283 -0.00317 0.02283 11 R11 0.02466 -0.13846 -0.04615 0.03018 12 R12 0.06357 0.00293 0.04313 0.03301 13 R13 -0.05923 0.56003 0.00855 0.03758 14 R14 -0.16900 0.11058 -0.01082 0.04104 15 R15 0.03861 0.00461 -0.01661 0.04549 16 R16 0.03554 0.00000 -0.00223 0.04987 17 R17 -0.05911 -0.00008 0.00185 0.05024 18 R18 -0.04382 -0.00881 0.01164 0.05148 19 R19 -0.08839 0.00730 0.00149 0.05300 20 R20 -0.02622 0.00237 -0.00889 0.05743 21 R21 -0.05838 -0.00202 -0.00324 0.05877 22 R22 -0.08615 0.00589 -0.02199 0.06702 23 R23 0.22960 -0.13946 0.01182 0.06770 24 R24 0.05943 -0.00539 -0.00310 0.07383 25 R25 0.05002 -0.01013 0.01168 0.07581 26 A1 0.11782 0.06035 -0.00821 0.08078 27 A2 0.04429 0.03648 -0.01171 0.08157 28 A3 -0.05934 -0.03240 -0.00802 0.08273 29 A4 0.08130 0.00470 0.00332 0.08855 30 A5 -0.13702 -0.04812 0.00678 0.10146 31 A6 -0.07178 -0.03437 0.00404 0.10410 32 A7 -0.00789 0.00456 0.01536 0.12175 33 A8 0.00709 0.00074 0.00683 0.13911 34 A9 -0.02005 -0.00744 -0.00324 0.15607 35 A10 -0.03829 -0.01085 0.00116 0.15993 36 A11 0.06247 0.01343 -0.00725 0.16118 37 A12 -0.00919 -0.00189 -0.01834 0.19164 38 A13 0.05554 0.02542 0.01003 0.21562 39 A14 -0.00508 -0.00796 -0.03584 0.23747 40 A15 -0.02673 0.00274 -0.01479 0.24540 41 A16 -0.06104 -0.03771 -0.00132 0.25000 42 A17 0.03484 0.01579 0.00032 0.25601 43 A18 0.00178 0.00205 -0.00269 0.27485 44 A19 0.10536 0.04738 -0.00627 0.28573 45 A20 0.04302 -0.00519 -0.01396 0.30231 46 A21 -0.15390 -0.05575 -0.03342 0.32733 47 A22 0.04210 0.03806 0.01943 0.34157 48 A23 -0.03126 -0.03085 0.01134 0.35734 49 A24 -0.05500 -0.01791 0.01937 0.37108 50 A25 0.00871 -0.00941 0.00111 0.37224 51 A26 0.01977 0.02698 -0.00009 0.37229 52 A27 -0.02941 -0.01847 0.00093 0.37230 53 A28 0.06004 0.02776 0.00029 0.37230 54 A29 0.01265 0.00161 0.00000 0.37230 55 A30 -0.07262 -0.02931 0.00000 0.37230 56 A31 -0.07324 -0.01407 0.00000 0.37230 57 A32 -0.05484 -0.01255 0.00000 0.37230 58 A33 0.12782 0.02648 0.00864 0.37277 59 A34 0.13400 -0.02057 -0.00204 0.38074 60 A35 -0.04652 -0.00858 0.01579 0.40135 61 A36 -0.06116 -0.01448 0.02491 0.48306 62 A37 0.10801 0.02339 0.00039 0.80207 63 A38 -0.06566 -0.04765 -0.03046 0.81532 64 A39 -0.02029 -0.02191 0.000001000.00000 65 A40 -0.08195 -0.03544 0.000001000.00000 66 A41 -0.03562 0.01467 0.000001000.00000 67 A42 0.06440 0.03168 0.000001000.00000 68 A43 0.11016 0.04357 0.000001000.00000 69 A44 -0.01066 0.00273 0.000001000.00000 70 A45 -0.03014 -0.03487 0.000001000.00000 71 A46 -0.11082 -0.07879 0.000001000.00000 72 A47 0.01996 0.03002 0.000001000.00000 73 A48 0.04980 0.04179 0.000001000.00000 74 A49 0.07890 0.03356 0.000001000.00000 75 D1 0.19619 0.06162 0.000001000.00000 76 D2 0.15115 0.05138 0.000001000.00000 77 D3 0.13441 0.04584 0.000001000.00000 78 D4 -0.02970 -0.01651 0.000001000.00000 79 D5 -0.07474 -0.02675 0.000001000.00000 80 D6 -0.09148 -0.03229 0.000001000.00000 81 D7 0.06982 0.02274 0.000001000.00000 82 D8 0.02478 0.01250 0.000001000.00000 83 D9 0.00805 0.00696 0.000001000.00000 84 D10 -0.14806 -0.07018 0.000001000.00000 85 D11 -0.16744 -0.08822 0.000001000.00000 86 D12 0.08221 0.03766 0.000001000.00000 87 D13 0.06283 0.01962 0.000001000.00000 88 D14 -0.06073 -0.03395 0.000001000.00000 89 D15 -0.08010 -0.05199 0.000001000.00000 90 D16 -0.03197 0.03957 0.000001000.00000 91 D17 -0.03404 0.05280 0.000001000.00000 92 D18 0.00051 0.04821 0.000001000.00000 93 D19 0.00135 0.06880 0.000001000.00000 94 D20 -0.00071 0.08203 0.000001000.00000 95 D21 0.03384 0.07744 0.000001000.00000 96 D22 -0.00008 0.03804 0.000001000.00000 97 D23 -0.00215 0.05127 0.000001000.00000 98 D24 0.03241 0.04668 0.000001000.00000 99 D25 0.01220 0.02945 0.000001000.00000 100 D26 -0.03111 -0.00538 0.000001000.00000 101 D27 -0.04889 -0.00640 0.000001000.00000 102 D28 0.03115 0.03260 0.000001000.00000 103 D29 -0.01216 -0.00223 0.000001000.00000 104 D30 -0.02994 -0.00325 0.000001000.00000 105 D31 0.02848 0.03349 0.000001000.00000 106 D32 -0.01483 -0.00134 0.000001000.00000 107 D33 -0.03261 -0.00237 0.000001000.00000 108 D34 -0.14508 -0.09333 0.000001000.00000 109 D35 0.08924 0.01482 0.000001000.00000 110 D36 -0.05094 -0.03940 0.000001000.00000 111 D37 -0.13999 -0.07809 0.000001000.00000 112 D38 0.09433 0.03006 0.000001000.00000 113 D39 -0.04585 -0.02415 0.000001000.00000 114 D40 -0.12924 -0.06868 0.000001000.00000 115 D41 0.10508 0.03946 0.000001000.00000 116 D42 -0.03510 -0.01475 0.000001000.00000 117 D43 0.18300 0.09969 0.000001000.00000 118 D44 0.21251 0.12801 0.000001000.00000 119 D45 -0.03138 0.01974 0.000001000.00000 120 D46 -0.00187 0.04806 0.000001000.00000 121 D47 0.02889 0.03656 0.000001000.00000 122 D48 0.05839 0.06488 0.000001000.00000 123 D49 -0.04168 0.06247 0.000001000.00000 124 D50 0.02532 0.06978 0.000001000.00000 125 D51 -0.04974 0.05109 0.000001000.00000 126 D52 -0.07554 0.04572 0.000001000.00000 127 D53 -0.00854 0.05303 0.000001000.00000 128 D54 -0.08360 0.03435 0.000001000.00000 129 D55 -0.07366 0.02886 0.000001000.00000 130 D56 -0.00666 0.03617 0.000001000.00000 131 D57 -0.08172 0.01749 0.000001000.00000 132 D58 0.02967 0.01430 0.000001000.00000 133 D59 0.04847 0.03169 0.000001000.00000 134 D60 0.00185 -0.01242 0.000001000.00000 135 D61 0.02065 0.00497 0.000001000.00000 136 D62 -0.02183 -0.00536 0.000001000.00000 137 D63 -0.06586 -0.02814 0.000001000.00000 138 D64 -0.04881 -0.03751 0.000001000.00000 139 D65 -0.02003 -0.01695 0.000001000.00000 140 D66 -0.16530 -0.10745 0.000001000.00000 141 D67 0.00033 -0.01235 0.000001000.00000 142 D68 0.02911 0.00821 0.000001000.00000 143 D69 -0.11616 -0.08229 0.000001000.00000 144 D70 0.03522 0.03689 0.000001000.00000 145 D71 0.01426 0.01693 0.000001000.00000 146 D72 0.03038 -0.01245 0.000001000.00000 147 D73 -0.03113 -0.05207 0.000001000.00000 148 D74 0.14232 0.04725 0.000001000.00000 149 D75 0.05097 0.00878 0.000001000.00000 150 D76 -0.01053 -0.03085 0.000001000.00000 151 D77 0.16291 0.06848 0.000001000.00000 152 D78 -0.05816 -0.01842 0.000001000.00000 153 D79 -0.07503 -0.01847 0.000001000.00000 154 D80 0.06899 0.09099 0.000001000.00000 155 D81 0.03622 0.03879 0.000001000.00000 156 D82 0.01935 0.03874 0.000001000.00000 157 D83 0.16337 0.14820 0.000001000.00000 158 D84 -0.10991 -0.05197 0.000001000.00000 159 D85 -0.12679 -0.05201 0.000001000.00000 160 D86 0.01724 0.05745 0.000001000.00000 RFO step: Lambda0=1.280032572D-04 Lambda=-7.96226349D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.05897495 RMS(Int)= 0.00120657 Iteration 2 RMS(Cart)= 0.00136732 RMS(Int)= 0.00063830 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00063830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95758 -0.02565 0.00000 -0.07724 -0.07746 2.88012 R2 2.60679 0.01276 0.00000 -0.01115 -0.01069 2.59610 R3 2.06258 0.00786 0.00000 0.00732 0.00732 2.06990 R4 4.42320 -0.02189 0.00000 -0.11252 -0.11277 4.31042 R5 2.92429 -0.00908 0.00000 -0.02819 -0.02794 2.89634 R6 2.07593 0.01543 0.00000 0.02366 0.02366 2.09958 R7 2.07043 0.01241 0.00000 0.01759 0.01759 2.08802 R8 2.83203 -0.00384 0.00000 -0.02165 -0.02152 2.81051 R9 2.07251 0.01366 0.00000 0.02007 0.02007 2.09259 R10 2.07970 0.01408 0.00000 0.01891 0.01891 2.09861 R11 2.63238 0.00304 0.00000 0.00109 0.00082 2.63320 R12 2.06703 0.01047 0.00000 0.01280 0.01280 2.07983 R13 4.43289 -0.02152 0.00000 -0.11267 -0.11261 4.32028 R14 2.78985 -0.04682 0.00000 -0.10722 -0.10697 2.68287 R15 2.04935 0.00783 0.00000 0.01251 0.01251 2.06186 R16 2.04718 0.00591 0.00000 0.00784 0.00784 2.05501 R17 2.68560 -0.01280 0.00000 -0.02105 -0.02131 2.66429 R18 2.89198 -0.01115 0.00000 -0.02842 -0.02844 2.86355 R19 2.31543 -0.01844 0.00000 -0.00577 -0.00577 2.30966 R20 2.66982 -0.00605 0.00000 -0.00855 -0.00876 2.66106 R21 2.84511 -0.01109 0.00000 -0.02305 -0.02288 2.82224 R22 2.31702 -0.01747 0.00000 -0.00473 -0.00473 2.31229 R23 2.60938 0.01706 0.00000 0.00786 0.00789 2.61726 R24 2.06410 0.00692 0.00000 0.00415 0.00415 2.06825 R25 2.05743 0.00658 0.00000 0.00571 0.00571 2.06314 A1 1.89480 0.00861 0.00000 0.04305 0.04092 1.93571 A2 1.91132 0.00380 0.00000 0.02871 0.02674 1.93806 A3 1.99854 -0.00242 0.00000 -0.02684 -0.02624 1.97230 A4 2.06030 0.00754 0.00000 0.03181 0.02874 2.08904 A5 1.74027 -0.01294 0.00000 -0.05330 -0.05237 1.68790 A6 1.85738 -0.00649 0.00000 -0.03475 -0.03416 1.82322 A7 1.96678 0.00077 0.00000 0.00366 0.00321 1.96999 A8 1.80640 0.00073 0.00000 0.00068 0.00052 1.80692 A9 1.96850 -0.00293 0.00000 -0.00919 -0.00884 1.95965 A10 1.89361 -0.00469 0.00000 -0.00550 -0.00521 1.88840 A11 1.90826 0.00625 0.00000 0.01460 0.01459 1.92285 A12 1.91649 -0.00074 0.00000 -0.00558 -0.00564 1.91084 A13 1.86497 0.00197 0.00000 0.01650 0.01628 1.88125 A14 1.89103 0.00047 0.00000 0.00845 0.00830 1.89933 A15 1.95560 -0.00094 0.00000 -0.01182 -0.01166 1.94394 A16 1.98873 -0.00551 0.00000 -0.02751 -0.02714 1.96160 A17 1.86083 0.00431 0.00000 0.01872 0.01854 1.87937 A18 1.90379 -0.00035 0.00000 -0.00485 -0.00479 1.89900 A19 2.03692 0.00692 0.00000 0.02664 0.02353 2.06045 A20 2.04072 0.00355 0.00000 0.01561 0.01299 2.05371 A21 1.63111 -0.01241 0.00000 -0.05257 -0.05188 1.57922 A22 1.90337 0.00581 0.00000 0.04440 0.04324 1.94661 A23 1.93765 -0.00386 0.00000 -0.03399 -0.03325 1.90441 A24 1.89175 -0.00454 0.00000 -0.02615 -0.02594 1.86581 A25 2.05480 0.00175 0.00000 0.00645 0.00571 2.06051 A26 2.13131 0.00025 0.00000 -0.00545 -0.00518 2.12613 A27 2.09648 -0.00205 0.00000 -0.00179 -0.00157 2.09492 A28 1.94481 0.00968 0.00000 0.03488 0.03484 1.97965 A29 2.19949 -0.00317 0.00000 -0.02072 -0.02083 2.17866 A30 2.13888 -0.00651 0.00000 -0.01408 -0.01417 2.12471 A31 1.91821 -0.00692 0.00000 -0.01021 -0.01014 1.90807 A32 2.11696 -0.01435 0.00000 -0.03933 -0.03940 2.07756 A33 2.24799 0.02125 0.00000 0.04946 0.04937 2.29736 A34 1.82977 0.01353 0.00000 0.01657 0.01636 1.84613 A35 1.90874 -0.00561 0.00000 -0.00662 -0.00631 1.90243 A36 2.12740 -0.01500 0.00000 -0.04341 -0.04357 2.08383 A37 2.24691 0.02058 0.00000 0.05001 0.04986 2.29677 A38 1.76339 -0.00492 0.00000 -0.04349 -0.04371 1.71969 A39 1.80690 -0.00329 0.00000 -0.00058 -0.00088 1.80603 A40 1.97493 -0.00640 0.00000 -0.03930 -0.03866 1.93626 A41 1.89744 -0.00351 0.00000 -0.00676 -0.00714 1.89030 A42 2.01819 0.00618 0.00000 0.03675 0.03490 2.05309 A43 1.97990 0.00929 0.00000 0.04040 0.03979 2.01969 A44 2.11554 -0.00122 0.00000 -0.01634 -0.01633 2.09922 A45 1.75226 -0.00326 0.00000 0.00156 0.00144 1.75369 A46 1.75678 -0.00887 0.00000 -0.05780 -0.05724 1.69953 A47 1.81164 0.00236 0.00000 0.01214 0.01210 1.82374 A48 1.92034 0.00497 0.00000 0.03125 0.02955 1.94989 A49 2.12411 0.00545 0.00000 0.02564 0.02467 2.14878 D1 -1.13131 0.01793 0.00000 0.06916 0.06951 -1.06179 D2 0.91071 0.01317 0.00000 0.06480 0.06519 0.97589 D3 2.98081 0.01125 0.00000 0.05392 0.05439 3.03520 D4 2.87979 -0.00106 0.00000 -0.02535 -0.02601 2.85378 D5 -1.36138 -0.00582 0.00000 -0.02971 -0.03033 -1.39171 D6 0.70872 -0.00774 0.00000 -0.04059 -0.04113 0.66759 D7 0.79561 0.00613 0.00000 0.01632 0.01607 0.81168 D8 2.83762 0.00137 0.00000 0.01196 0.01174 2.84937 D9 -1.37546 -0.00054 0.00000 0.00108 0.00094 -1.37451 D10 0.88526 -0.01197 0.00000 -0.05124 -0.05270 0.83255 D11 -2.25244 -0.01233 0.00000 -0.07463 -0.07586 -2.32830 D12 3.07246 0.00689 0.00000 0.05185 0.05213 3.12459 D13 -0.06524 0.00653 0.00000 0.02847 0.02897 -0.03627 D14 -1.21077 -0.00631 0.00000 -0.01195 -0.01244 -1.22321 D15 1.93472 -0.00667 0.00000 -0.03533 -0.03560 1.89912 D16 -2.43295 -0.00335 0.00000 -0.01717 -0.01716 -2.45012 D17 -0.45641 -0.00334 0.00000 -0.00828 -0.00847 -0.46488 D18 1.73088 -0.00182 0.00000 -0.00076 -0.00109 1.72979 D19 -0.41436 -0.00185 0.00000 -0.00901 -0.00899 -0.42336 D20 1.56218 -0.00185 0.00000 -0.00012 -0.00030 1.56188 D21 -2.53372 -0.00033 0.00000 0.00740 0.00708 -2.52664 D22 1.73608 -0.00202 0.00000 -0.01208 -0.01173 1.72435 D23 -2.57055 -0.00202 0.00000 -0.00318 -0.00305 -2.57360 D24 -0.38327 -0.00050 0.00000 0.00434 0.00434 -0.37893 D25 0.33603 0.00093 0.00000 0.00279 0.00224 0.33827 D26 2.48594 -0.00425 0.00000 -0.01558 -0.01589 2.47005 D27 -1.69606 -0.00495 0.00000 -0.02336 -0.02364 -1.71969 D28 -1.65354 0.00246 0.00000 0.00328 0.00301 -1.65053 D29 0.49637 -0.00271 0.00000 -0.01509 -0.01513 0.48125 D30 2.59756 -0.00342 0.00000 -0.02287 -0.02287 2.57469 D31 2.53983 0.00249 0.00000 0.00475 0.00443 2.54426 D32 -1.59345 -0.00268 0.00000 -0.01361 -0.01370 -1.60715 D33 0.50774 -0.00339 0.00000 -0.02140 -0.02144 0.48630 D34 0.61354 -0.01394 0.00000 -0.06808 -0.06885 0.54469 D35 2.91237 0.00710 0.00000 0.05017 0.04972 2.96210 D36 -1.40466 -0.00431 0.00000 -0.00597 -0.00644 -1.41110 D37 -1.47444 -0.01257 0.00000 -0.07337 -0.07371 -1.54815 D38 0.82439 0.00847 0.00000 0.04488 0.04486 0.86925 D39 2.79054 -0.00294 0.00000 -0.01127 -0.01130 2.77924 D40 2.70765 -0.01177 0.00000 -0.06354 -0.06382 2.64383 D41 -1.27671 0.00927 0.00000 0.05471 0.05475 -1.22196 D42 0.68944 -0.00214 0.00000 -0.00143 -0.00142 0.68803 D43 -0.90687 0.01632 0.00000 0.07899 0.07972 -0.82715 D44 2.27190 0.01772 0.00000 0.10348 0.10390 2.37580 D45 3.01595 -0.00208 0.00000 -0.01820 -0.01894 2.99701 D46 -0.08847 -0.00067 0.00000 0.00629 0.00524 -0.08322 D47 0.93275 0.00221 0.00000 0.00668 0.00695 0.93971 D48 -2.17167 0.00361 0.00000 0.03118 0.03114 -2.14053 D49 -2.62846 -0.00442 0.00000 -0.01932 -0.01945 -2.64790 D50 1.69072 0.00206 0.00000 0.00297 0.00276 1.69348 D51 -0.45991 -0.00352 0.00000 -0.02389 -0.02334 -0.48324 D52 1.55392 -0.00500 0.00000 -0.01361 -0.01384 1.54008 D53 -0.41009 0.00147 0.00000 0.00867 0.00837 -0.40172 D54 -2.56071 -0.00410 0.00000 -0.01819 -0.01773 -2.57845 D55 -0.53622 -0.00694 0.00000 -0.03116 -0.03119 -0.56741 D56 -2.50023 -0.00046 0.00000 -0.00888 -0.00898 -2.50921 D57 1.63233 -0.00604 0.00000 -0.03574 -0.03508 1.59725 D58 0.06071 0.00261 0.00000 0.00503 0.00448 0.06518 D59 -3.08463 0.00296 0.00000 0.02745 0.02681 -3.05782 D60 -3.11729 0.00128 0.00000 -0.01904 -0.01934 -3.13663 D61 0.02056 0.00164 0.00000 0.00338 0.00299 0.02355 D62 -0.31525 -0.00196 0.00000 0.01027 0.00996 -0.30529 D63 2.82058 -0.00445 0.00000 -0.00330 -0.00291 2.81767 D64 2.26458 -0.00460 0.00000 -0.01501 -0.01504 2.24954 D65 0.31898 -0.00161 0.00000 -0.01787 -0.01755 0.30143 D66 -1.97995 -0.01334 0.00000 -0.07893 -0.07947 -2.05942 D67 -0.87069 -0.00171 0.00000 0.00027 0.00044 -0.87026 D68 -2.81629 0.00128 0.00000 -0.00259 -0.00207 -2.81837 D69 1.16796 -0.01045 0.00000 -0.06365 -0.06399 1.10397 D70 0.19611 0.00282 0.00000 0.00017 0.00044 0.19656 D71 -2.92906 0.00382 0.00000 0.00074 0.00098 -2.92808 D72 -1.89143 0.00461 0.00000 0.01084 0.01049 -1.88093 D73 0.00267 -0.00221 0.00000 -0.01033 -0.01036 -0.00768 D74 2.25297 0.01258 0.00000 0.06969 0.07047 2.32344 D75 1.23230 0.00306 0.00000 0.00902 0.00861 1.24091 D76 3.12640 -0.00376 0.00000 -0.01215 -0.01224 3.11416 D77 -0.90649 0.01103 0.00000 0.06787 0.06858 -0.83790 D78 -0.51947 -0.00500 0.00000 -0.02389 -0.02400 -0.54347 D79 1.67938 -0.00681 0.00000 -0.03637 -0.03654 1.64284 D80 -2.43113 0.00615 0.00000 0.03640 0.03668 -2.39445 D81 -2.38384 0.00312 0.00000 0.02717 0.02724 -2.35660 D82 -0.18499 0.00131 0.00000 0.01469 0.01470 -0.17028 D83 1.98769 0.01427 0.00000 0.08746 0.08792 2.07561 D84 1.62787 -0.00979 0.00000 -0.04962 -0.04975 1.57812 D85 -2.45647 -0.01160 0.00000 -0.06210 -0.06229 -2.51875 D86 -0.28378 0.00136 0.00000 0.01067 0.01093 -0.27286 Item Value Threshold Converged? Maximum Force 0.046822 0.000450 NO RMS Force 0.009207 0.000300 NO Maximum Displacement 0.207318 0.001800 NO RMS Displacement 0.059175 0.001200 NO Predicted change in Energy=-4.067560D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.472996 -0.693165 -1.615958 2 6 0 -3.079540 -1.267508 -1.389529 3 6 0 -2.021760 -0.185612 -1.145176 4 6 0 -2.729031 1.057230 -0.736470 5 6 0 -3.922801 0.929529 -0.029184 6 6 0 -4.894631 0.017541 -0.518488 7 1 0 -1.316592 -0.543935 -0.370215 8 1 0 -3.191270 -1.860510 -0.456630 9 1 0 -2.761540 -1.932221 -2.212877 10 1 0 -5.136812 -1.438158 -2.067738 11 1 0 -2.119509 1.889657 -0.353247 12 1 0 -4.143425 1.546623 0.843168 13 1 0 -5.876015 -0.073704 -0.058986 14 1 0 -1.451706 0.039718 -2.071219 15 6 0 -5.376901 2.253773 -2.833673 16 8 0 -4.606097 3.430270 -2.931048 17 6 0 -3.264007 3.019065 -2.818563 18 6 0 -3.201150 1.530566 -2.922734 19 6 0 -4.490230 1.051070 -3.085723 20 1 0 -2.446443 1.099671 -3.588026 21 1 0 -4.811086 0.489843 -3.965516 22 8 0 -6.564470 2.343680 -2.559042 23 8 0 -2.391146 3.858774 -2.644710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524093 0.000000 3 C 2.547117 1.532679 0.000000 4 C 2.622746 2.440030 1.487256 0.000000 5 C 2.335317 2.718198 2.470412 1.393430 0.000000 6 C 1.373798 2.388434 2.947439 2.412113 1.419716 7 H 3.396621 2.161144 1.107349 2.166301 3.013258 8 H 2.085560 1.111052 2.155721 2.967353 2.915848 9 H 2.195599 1.104930 2.176673 3.334314 3.782414 10 H 1.095341 2.172892 3.481888 3.714384 3.351936 11 H 3.715415 3.458790 2.223386 1.100596 2.068508 12 H 3.342539 3.746480 3.384614 2.176067 1.091090 13 H 2.185488 3.319003 4.005947 3.411965 2.195999 14 H 3.142065 2.196221 1.110536 2.109134 3.326858 15 C 3.314259 4.445541 4.478682 3.583461 3.425374 16 O 4.330114 5.174531 4.789858 3.737762 3.891197 17 C 4.085163 4.522264 3.822741 2.910344 3.546942 18 C 2.875801 3.192918 2.737871 2.286196 3.042147 19 C 2.280978 3.200457 3.374678 2.936129 3.111138 20 H 3.348168 3.292072 2.792817 2.865839 3.856675 21 H 2.652212 3.566825 4.023791 3.883763 4.059197 22 O 3.806060 5.152977 5.388185 4.437038 3.921533 23 O 5.110046 5.322417 4.329215 3.406493 4.215141 6 7 8 9 10 6 C 0.000000 7 H 3.624859 0.000000 8 H 2.536207 2.292434 0.000000 9 H 3.350015 2.722245 1.809479 0.000000 10 H 2.139600 4.274962 2.561092 2.430449 0.000000 11 H 3.351630 2.562681 3.901681 4.298509 4.808114 12 H 2.180942 3.719370 3.768903 4.832326 4.285920 13 H 1.087466 4.594162 3.249408 4.218209 2.538354 14 H 3.776930 1.803419 3.040370 2.371556 3.970409 15 C 3.254750 5.511978 5.230167 4.974741 3.778181 16 O 4.189321 5.759602 6.009729 5.716159 4.972782 17 C 4.118060 4.741498 5.421648 5.013437 4.892645 18 C 3.307192 3.790840 4.192990 3.562028 3.645700 19 C 2.796859 4.471018 4.132400 3.556719 2.765975 20 H 4.072676 3.785805 4.372995 3.344053 3.998742 21 H 3.480237 5.119216 4.523300 3.624744 2.724857 22 O 3.516126 6.377265 5.785657 5.732838 4.072086 23 O 5.054040 5.070685 6.175605 5.818873 5.994086 11 12 13 14 15 11 H 0.000000 12 H 2.375987 0.000000 13 H 4.248849 2.537954 0.000000 14 H 2.611448 4.243791 4.861734 0.000000 15 C 4.110438 3.942167 3.655838 4.570616 0.000000 16 O 3.898932 4.243453 4.705238 4.710131 1.409882 17 C 2.943335 4.043480 4.899292 3.566436 2.247269 18 C 2.810900 3.882030 4.234340 2.451175 2.294527 19 C 3.713486 3.975177 3.513780 3.359268 1.515325 20 H 3.345858 4.766025 5.058942 2.100883 3.238608 21 H 4.717261 4.968500 4.088108 3.882835 2.170867 22 O 4.982905 4.251093 3.545136 5.629082 1.222221 23 O 3.033482 4.536719 5.856164 3.974497 3.395065 16 17 18 19 20 16 O 0.000000 17 C 1.408172 0.000000 18 C 2.362800 1.493463 0.000000 19 C 2.387037 2.334095 1.384995 0.000000 20 H 3.244598 2.223636 1.094471 2.105168 0.000000 21 H 3.123821 3.178980 2.182291 1.091769 2.471017 22 O 2.270306 3.378838 3.479274 2.500141 4.423178 23 O 2.274117 1.223610 2.480716 3.533249 2.916427 21 22 23 21 H 0.000000 22 O 2.913629 0.000000 23 O 4.353198 4.440661 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 -1.700265 1.127603 -0.507444 2 6 0 -2.653583 -0.039928 -0.733093 3 6 0 -2.114518 -1.364360 -0.181375 4 6 0 -1.055508 -1.044955 0.812813 5 6 0 -1.175350 0.136916 1.541143 6 6 0 -1.480868 1.329266 0.833644 7 1 0 -2.953366 -1.933697 0.264059 8 1 0 -3.552693 0.241064 -0.143957 9 1 0 -2.930870 -0.154844 -1.796473 10 1 0 -1.959958 1.976948 -1.148494 11 1 0 -0.676131 -1.867774 1.437596 12 1 0 -0.986075 0.172504 2.615101 13 1 0 -1.512513 2.296541 1.329588 14 1 0 -1.650960 -1.977940 -0.982577 15 6 0 1.599640 1.138297 -0.199505 16 8 0 2.448282 0.060278 0.125222 17 6 0 1.699030 -1.105527 -0.124713 18 6 0 0.459441 -0.736132 -0.871304 19 6 0 0.457601 0.636010 -1.059542 20 1 0 0.197189 -1.336203 -1.748233 21 1 0 0.459542 1.102670 -2.046549 22 8 0 1.859590 2.250105 0.236539 23 8 0 2.111142 -2.183185 0.282765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2678394 0.7593976 0.5903713 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.2125053329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.000366 -0.010060 0.001286 Ang= 1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.145971475002E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0003 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 0.006273117 -0.038212166 -0.001319470 2 6 0.002063431 0.021582134 -0.019819073 3 6 -0.022995488 -0.000055300 -0.019326265 4 6 0.011519488 0.003824318 0.029540452 5 6 -0.019437385 -0.009455646 -0.009781002 6 6 0.013829935 0.033273821 0.017225516 7 1 0.005227864 0.001461220 0.007369495 8 1 0.002048675 -0.009480127 0.005426219 9 1 0.000554917 -0.004059825 -0.006488902 10 1 -0.006215048 0.005306458 -0.013421014 11 1 0.008487841 0.006074980 -0.013373454 12 1 -0.003353786 0.008681225 -0.000356105 13 1 -0.008587517 0.004923957 -0.002240669 14 1 0.008508384 -0.004813914 -0.004842885 15 6 -0.016774997 -0.015536344 0.008502798 16 8 -0.000317585 -0.003948671 0.009998224 17 6 0.017324702 -0.002167835 0.013412285 18 6 0.009310040 0.008991797 -0.010679813 19 6 -0.017026667 0.009012876 -0.003052221 20 1 0.016836386 -0.003054896 0.014978637 21 1 -0.002953102 -0.020213076 0.008812458 22 8 0.008446706 0.007973588 -0.005895286 23 8 -0.012769911 -0.000108574 -0.004669924 ------------------------------------------------------------------- Cartesian Forces: Max 0.038212166 RMS 0.012498252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027815897 RMS 0.006302455 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 --- -0.10882 0.00370 0.00462 0.00547 0.00849 Eigenvalues --- 0.01218 0.01584 0.01849 0.02040 0.02260 Eigenvalues --- 0.03069 0.03518 0.03768 0.03912 0.04397 Eigenvalues --- 0.04873 0.04977 0.05262 0.05362 0.05906 Eigenvalues --- 0.06058 0.06699 0.07027 0.07543 0.07637 Eigenvalues --- 0.08207 0.08305 0.08375 0.09101 0.10397 Eigenvalues --- 0.10524 0.12339 0.14131 0.15325 0.15982 Eigenvalues --- 0.16186 0.19455 0.21522 0.24248 0.24528 Eigenvalues --- 0.24999 0.25581 0.27501 0.28625 0.30449 Eigenvalues --- 0.33505 0.34833 0.35873 0.37083 0.37228 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37250 0.37494 0.38112 0.40112 Eigenvalues --- 0.50816 0.80210 0.814991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 R2 R11 R23 1 0.61742 0.59258 -0.14390 -0.13909 -0.13816 R14 D83 D44 D80 D66 1 0.13202 0.12233 0.09351 0.08243 -0.08220 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 0.5959 Tangent TS vect // Eig F Eigenval 1 R1 -0.11510 -0.01253 0.04121 0.03518 2 R2 0.15161 0.02615 -0.01099 0.00370 3 R3 0.03986 -0.00051 -0.00911 0.00462 4 R4 -0.22279 -0.20052 -0.00323 0.00547 5 R5 -0.03512 -0.00273 -0.00826 0.00849 6 R6 0.06458 0.01113 -0.01185 0.01218 7 R7 0.05495 0.00529 0.00672 0.01584 8 R8 0.01570 0.00069 0.00917 0.01849 9 R9 0.05875 0.00692 0.00494 0.02040 10 R10 0.06376 0.00026 -0.00277 0.02260 11 R11 0.03255 0.02038 -0.00929 0.03069 12 R12 0.04813 -0.00518 -0.02017 -0.10882 13 R13 -0.22390 -0.07282 -0.01600 0.03768 14 R14 -0.21227 0.01341 -0.00761 0.03912 15 R15 0.03317 0.00853 -0.00875 0.04397 16 R16 0.02747 0.01211 0.00586 0.04873 17 R17 -0.05284 0.01192 0.00297 0.04977 18 R18 -0.05183 -0.00766 0.00572 0.05262 19 R19 -0.05691 0.01113 -0.00133 0.05362 20 R20 -0.01954 0.01799 -0.00079 0.05906 21 R21 -0.05168 0.00855 -0.01016 0.06058 22 R22 -0.05473 0.00937 -0.01685 0.06699 23 R23 0.16682 -0.00174 0.00957 0.07027 24 R24 0.03849 -0.00985 -0.00265 0.07543 25 R25 0.03424 -0.00412 0.00729 0.07637 26 A1 0.09702 0.01684 -0.00464 0.08207 27 A2 0.04325 0.06363 0.00517 0.08305 28 A3 -0.05413 -0.01616 0.00418 0.08375 29 A4 0.05806 0.02817 0.00072 0.09101 30 A5 -0.12394 -0.08924 0.00397 0.10397 31 A6 -0.06693 -0.03244 0.00150 0.10524 32 A7 -0.00645 0.02685 0.00919 0.12339 33 A8 0.00375 0.01738 0.00317 0.14131 34 A9 -0.01611 0.03267 -0.00200 0.15325 35 A10 -0.02549 0.04727 0.00030 0.15982 36 A11 0.05012 -0.04297 0.00339 0.16186 37 A12 -0.01061 -0.08054 -0.00942 0.19455 38 A13 0.04766 0.04168 0.00656 0.21522 39 A14 0.00288 0.06523 -0.01870 0.24248 40 A15 -0.02569 -0.03910 0.00290 0.24528 41 A16 -0.05717 0.08591 0.00097 0.24999 42 A17 0.03401 -0.04672 0.00002 0.25581 43 A18 -0.00252 -0.10687 -0.00115 0.27501 44 A19 0.06954 0.00835 -0.00154 0.28625 45 A20 0.02488 0.03521 -0.00194 0.30449 46 A21 -0.13200 -0.04534 -0.00651 0.33505 47 A22 0.06007 0.14779 -0.01115 0.34833 48 A23 -0.03985 -0.09664 -0.00827 0.35873 49 A24 -0.05576 -0.14997 0.01110 0.37083 50 A25 0.00208 0.01276 -0.00011 0.37228 51 A26 0.01124 -0.03454 -0.00002 0.37229 52 A27 -0.01513 0.02197 0.00044 0.37230 53 A28 0.06828 0.04420 0.00008 0.37230 54 A29 -0.01218 -0.05279 0.00000 0.37230 55 A30 -0.05663 0.00850 0.00000 0.37230 56 A31 -0.05073 -0.00593 0.00000 0.37230 57 A32 -0.06573 -0.02183 0.00156 0.37250 58 A33 0.11566 0.02764 0.00759 0.37494 59 A34 0.09671 -0.02096 -0.00195 0.38112 60 A35 -0.02835 0.00113 0.00974 0.40112 61 A36 -0.07448 -0.03215 0.03199 0.50816 62 A37 0.10309 0.03130 -0.00070 0.80210 63 A38 -0.06313 -0.10846 -0.01841 0.81499 64 A39 -0.00641 0.02136 0.000001000.00000 65 A40 -0.09222 -0.07246 0.000001000.00000 66 A41 -0.03546 -0.00952 0.000001000.00000 67 A42 0.05989 0.00907 0.000001000.00000 68 A43 0.10046 0.12275 0.000001000.00000 69 A44 -0.03395 -0.05988 0.000001000.00000 70 A45 -0.01057 0.01561 0.000001000.00000 71 A46 -0.10257 -0.14273 0.000001000.00000 72 A47 0.02128 0.00566 0.000001000.00000 73 A48 0.05197 0.04913 0.000001000.00000 74 A49 0.05800 0.11888 0.000001000.00000 75 D1 0.18132 0.10146 0.000001000.00000 76 D2 0.15016 0.18085 0.000001000.00000 77 D3 0.13190 0.11158 0.000001000.00000 78 D4 -0.03343 -0.01436 0.000001000.00000 79 D5 -0.06458 0.06503 0.000001000.00000 80 D6 -0.08285 -0.00424 0.000001000.00000 81 D7 0.05724 -0.00564 0.000001000.00000 82 D8 0.02609 0.07376 0.000001000.00000 83 D9 0.00782 0.00449 0.000001000.00000 84 D10 -0.14784 -0.07456 0.000001000.00000 85 D11 -0.17921 -0.08012 0.000001000.00000 86 D12 0.08331 0.06978 0.000001000.00000 87 D13 0.05194 0.06422 0.000001000.00000 88 D14 -0.05836 -0.01799 0.000001000.00000 89 D15 -0.08974 -0.02355 0.000001000.00000 90 D16 -0.05525 0.06002 0.000001000.00000 91 D17 -0.05192 0.05081 0.000001000.00000 92 D18 -0.02657 0.13536 0.000001000.00000 93 D19 -0.02895 0.02635 0.000001000.00000 94 D20 -0.02562 0.01715 0.000001000.00000 95 D21 -0.00027 0.10169 0.000001000.00000 96 D22 -0.03463 0.01242 0.000001000.00000 97 D23 -0.03130 0.00321 0.000001000.00000 98 D24 -0.00595 0.08775 0.000001000.00000 99 D25 0.00557 -0.00693 0.000001000.00000 100 D26 -0.03320 0.16103 0.000001000.00000 101 D27 -0.05035 0.04664 0.000001000.00000 102 D28 0.02003 -0.07146 0.000001000.00000 103 D29 -0.01874 0.09649 0.000001000.00000 104 D30 -0.03589 -0.01789 0.000001000.00000 105 D31 0.01904 0.02293 0.000001000.00000 106 D32 -0.01973 0.19089 0.000001000.00000 107 D33 -0.03688 0.07651 0.000001000.00000 108 D34 -0.14056 -0.07441 0.000001000.00000 109 D35 0.09904 0.25191 0.000001000.00000 110 D36 -0.03381 0.06158 0.000001000.00000 111 D37 -0.14086 -0.23498 0.000001000.00000 112 D38 0.09873 0.09134 0.000001000.00000 113 D39 -0.03412 -0.09899 0.000001000.00000 114 D40 -0.12561 -0.12375 0.000001000.00000 115 D41 0.11399 0.20257 0.000001000.00000 116 D42 -0.01886 0.01224 0.000001000.00000 117 D43 0.16426 0.10939 0.000001000.00000 118 D44 0.19896 0.10499 0.000001000.00000 119 D45 -0.04728 -0.15813 0.000001000.00000 120 D46 -0.01258 -0.16252 0.000001000.00000 121 D47 0.01040 -0.00137 0.000001000.00000 122 D48 0.04510 -0.00577 0.000001000.00000 123 D49 -0.06668 -0.05232 0.000001000.00000 124 D50 -0.00757 -0.01345 0.000001000.00000 125 D51 -0.07342 -0.13473 0.000001000.00000 126 D52 -0.07984 -0.02265 0.000001000.00000 127 D53 -0.02074 0.01623 0.000001000.00000 128 D54 -0.08659 -0.10505 0.000001000.00000 129 D55 -0.09689 -0.05791 0.000001000.00000 130 D56 -0.03778 -0.01903 0.000001000.00000 131 D57 -0.10363 -0.14031 0.000001000.00000 132 D58 0.03543 -0.01435 0.000001000.00000 133 D59 0.06522 -0.00821 0.000001000.00000 134 D60 0.00233 -0.01210 0.000001000.00000 135 D61 0.03211 -0.00595 0.000001000.00000 136 D62 0.00317 -0.09594 0.000001000.00000 137 D63 -0.03455 -0.10136 0.000001000.00000 138 D64 -0.03403 0.05889 0.000001000.00000 139 D65 -0.01891 0.06552 0.000001000.00000 140 D66 -0.15323 -0.13425 0.000001000.00000 141 D67 0.01314 0.06603 0.000001000.00000 142 D68 0.02825 0.07266 0.000001000.00000 143 D69 -0.10606 -0.12711 0.000001000.00000 144 D70 0.00151 0.09250 0.000001000.00000 145 D71 -0.01373 0.07727 0.000001000.00000 146 D72 0.03993 -0.03433 0.000001000.00000 147 D73 -0.00109 -0.05630 0.000001000.00000 148 D74 0.16781 0.12393 0.000001000.00000 149 D75 0.05505 -0.01750 0.000001000.00000 150 D76 0.01403 -0.03946 0.000001000.00000 151 D77 0.18293 0.14077 0.000001000.00000 152 D78 -0.04499 -0.06197 0.000001000.00000 153 D79 -0.07872 -0.11920 0.000001000.00000 154 D80 0.06922 0.06025 0.000001000.00000 155 D81 0.03889 0.05229 0.000001000.00000 156 D82 0.00516 -0.00494 0.000001000.00000 157 D83 0.15309 0.17451 0.000001000.00000 158 D84 -0.10695 -0.06657 0.000001000.00000 159 D85 -0.14068 -0.12380 0.000001000.00000 160 D86 0.00726 0.05565 0.000001000.00000 RFO step: Lambda0=6.239358020D-02 Lambda=-3.00566764D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.328 Iteration 1 RMS(Cart)= 0.04149380 RMS(Int)= 0.00221901 Iteration 2 RMS(Cart)= 0.00203406 RMS(Int)= 0.00096656 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00096655 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88012 -0.00246 0.00000 0.01332 0.01243 2.89254 R2 2.59610 0.02782 0.00000 0.04055 0.04041 2.63651 R3 2.06990 0.00569 0.00000 0.00555 0.00555 2.07545 R4 4.31042 -0.01976 0.00000 -0.06884 -0.06930 4.24112 R5 2.89634 0.00322 0.00000 0.00890 0.00934 2.90568 R6 2.09958 0.00941 0.00000 0.00328 0.00328 2.10286 R7 2.08802 0.00744 0.00000 0.00419 0.00419 2.09221 R8 2.81051 0.00815 0.00000 0.01462 0.01574 2.82624 R9 2.09259 0.00801 0.00000 0.00355 0.00355 2.09614 R10 2.09861 0.00743 0.00000 0.00556 0.00556 2.10416 R11 2.63320 0.01001 0.00000 0.03187 0.03218 2.66538 R12 2.07983 0.00464 0.00000 0.00476 0.00476 2.08458 R13 4.32028 -0.01735 0.00000 -0.13809 -0.13809 4.18219 R14 2.68287 -0.00788 0.00000 -0.04651 -0.04623 2.63664 R15 2.06186 0.00530 0.00000 0.00090 0.00090 2.06276 R16 2.05501 0.00639 0.00000 0.00139 0.00139 2.05641 R17 2.66429 0.00007 0.00000 -0.00284 -0.00302 2.66127 R18 2.86355 -0.00340 0.00000 0.00013 0.00019 2.86374 R19 2.30966 -0.00895 0.00000 -0.00775 -0.00775 2.30192 R20 2.66106 0.00293 0.00000 -0.00399 -0.00420 2.65686 R21 2.82224 -0.00345 0.00000 -0.00875 -0.00868 2.81356 R22 2.31229 -0.00985 0.00000 -0.00723 -0.00723 2.30506 R23 2.61726 0.02290 0.00000 0.04788 0.04772 2.66499 R24 2.06825 0.00371 0.00000 0.00686 0.00686 2.07511 R25 2.06314 0.00416 0.00000 0.00672 0.00672 2.06986 A1 1.93571 0.00570 0.00000 0.00057 -0.00009 1.93562 A2 1.93806 0.00342 0.00000 -0.02361 -0.02330 1.91476 A3 1.97230 -0.00264 0.00000 -0.00050 -0.00071 1.97159 A4 2.08904 0.00424 0.00000 0.00053 0.00036 2.08940 A5 1.68790 -0.00976 0.00000 0.02921 0.02937 1.71727 A6 1.82322 -0.00411 0.00000 0.00135 0.00115 1.82437 A7 1.96999 0.00084 0.00000 -0.01343 -0.01326 1.95673 A8 1.80692 0.00083 0.00000 -0.00722 -0.00819 1.79873 A9 1.95965 -0.00095 0.00000 -0.01994 -0.01973 1.93992 A10 1.88840 -0.00268 0.00000 -0.03414 -0.03473 1.85367 A11 1.92285 0.00282 0.00000 0.02929 0.02931 1.95216 A12 1.91084 -0.00123 0.00000 0.04440 0.04473 1.95558 A13 1.88125 0.00374 0.00000 -0.01613 -0.01584 1.86541 A14 1.89933 0.00073 0.00000 -0.03690 -0.04103 1.85830 A15 1.94394 -0.00241 0.00000 0.01682 0.01673 1.96068 A16 1.96160 -0.00400 0.00000 -0.06856 -0.07077 1.89083 A17 1.87937 0.00285 0.00000 0.04568 0.04523 1.92461 A18 1.89900 -0.00098 0.00000 0.05886 0.06067 1.95967 A19 2.06045 0.00467 0.00000 -0.00393 -0.00551 2.05493 A20 2.05371 0.00253 0.00000 -0.01551 -0.02057 2.03315 A21 1.57922 -0.00897 0.00000 0.01889 0.01900 1.59822 A22 1.94661 0.00258 0.00000 -0.07892 -0.08237 1.86424 A23 1.90441 -0.00299 0.00000 0.04010 0.04011 1.94452 A24 1.86581 -0.00224 0.00000 0.09164 0.09280 1.95861 A25 2.06051 0.00145 0.00000 0.00009 0.00048 2.06099 A26 2.12613 -0.00188 0.00000 0.00340 0.00311 2.12924 A27 2.09492 0.00035 0.00000 -0.00478 -0.00516 2.08976 A28 1.97965 0.00216 0.00000 -0.02035 -0.02024 1.95941 A29 2.17866 -0.00137 0.00000 0.01735 0.01721 2.19587 A30 2.12471 -0.00080 0.00000 0.00269 0.00256 2.12727 A31 1.90807 -0.00469 0.00000 0.00429 0.00303 1.91110 A32 2.07756 -0.00750 0.00000 -0.00258 -0.00194 2.07562 A33 2.29736 0.01216 0.00000 -0.00165 -0.00103 2.29633 A34 1.84613 0.01025 0.00000 0.03013 0.02818 1.87431 A35 1.90243 -0.00462 0.00000 -0.00336 -0.00470 1.89772 A36 2.08383 -0.00799 0.00000 0.00230 0.00272 2.08656 A37 2.29677 0.01258 0.00000 0.00048 0.00086 2.29762 A38 1.71969 -0.00558 0.00000 0.04756 0.04746 1.76715 A39 1.80603 -0.00006 0.00000 -0.00409 -0.00481 1.80122 A40 1.93626 -0.00472 0.00000 0.02547 0.02387 1.96013 A41 1.89030 -0.00129 0.00000 0.00363 0.00318 1.89348 A42 2.05309 0.00470 0.00000 0.01429 0.01227 2.06536 A43 2.01969 0.00463 0.00000 -0.06954 -0.06889 1.95080 A44 2.09922 -0.00085 0.00000 0.02640 0.02622 2.12544 A45 1.75369 -0.00046 0.00000 0.00756 0.00742 1.76111 A46 1.69953 -0.00798 0.00000 0.06406 0.06529 1.76482 A47 1.82374 0.00063 0.00000 -0.00338 -0.00438 1.81936 A48 1.94989 0.00457 0.00000 -0.01490 -0.01866 1.93123 A49 2.14878 0.00314 0.00000 -0.07437 -0.07517 2.07361 D1 -1.06179 0.01264 0.00000 -0.02899 -0.02859 -1.09038 D2 0.97589 0.01036 0.00000 -0.08030 -0.08011 0.89578 D3 3.03520 0.00892 0.00000 -0.04166 -0.04168 2.99352 D4 2.85378 -0.00198 0.00000 -0.00809 -0.00774 2.84605 D5 -1.39171 -0.00427 0.00000 -0.05940 -0.05926 -1.45098 D6 0.66759 -0.00570 0.00000 -0.02075 -0.02083 0.64676 D7 0.81168 0.00263 0.00000 0.00641 0.00665 0.81832 D8 2.84937 0.00035 0.00000 -0.04490 -0.04488 2.80449 D9 -1.37451 -0.00108 0.00000 -0.00626 -0.00645 -1.38097 D10 0.83255 -0.00972 0.00000 0.02769 0.02798 0.86053 D11 -2.32830 -0.01064 0.00000 0.00952 0.00939 -2.31891 D12 3.12459 0.00604 0.00000 -0.00731 -0.00707 3.11751 D13 -0.03627 0.00512 0.00000 -0.02548 -0.02566 -0.06193 D14 -1.22321 -0.00384 0.00000 0.01364 0.01400 -1.20921 D15 1.89912 -0.00476 0.00000 -0.00453 -0.00460 1.89453 D16 -2.45012 -0.00190 0.00000 -0.06109 -0.06009 -2.51021 D17 -0.46488 -0.00184 0.00000 -0.04776 -0.04762 -0.51250 D18 1.72979 -0.00122 0.00000 -0.10368 -0.10344 1.62635 D19 -0.42336 -0.00149 0.00000 -0.04512 -0.04458 -0.46793 D20 1.56188 -0.00143 0.00000 -0.03178 -0.03210 1.52977 D21 -2.52664 -0.00081 0.00000 -0.08770 -0.08793 -2.61456 D22 1.72435 -0.00194 0.00000 -0.03290 -0.03214 1.69221 D23 -2.57360 -0.00188 0.00000 -0.01956 -0.01967 -2.59327 D24 -0.37893 -0.00126 0.00000 -0.07548 -0.07549 -0.45442 D25 0.33827 -0.00016 0.00000 -0.01068 -0.01122 0.32704 D26 2.47005 -0.00232 0.00000 -0.12538 -0.12488 2.34517 D27 -1.71969 -0.00455 0.00000 -0.06593 -0.06640 -1.78609 D28 -1.65053 0.00000 0.00000 0.02619 0.02551 -1.62503 D29 0.48125 -0.00216 0.00000 -0.08851 -0.08814 0.39310 D30 2.57469 -0.00439 0.00000 -0.02906 -0.02967 2.54502 D31 2.54426 0.00147 0.00000 -0.02421 -0.02460 2.51965 D32 -1.60715 -0.00068 0.00000 -0.13891 -0.13826 -1.74540 D33 0.48630 -0.00291 0.00000 -0.07946 -0.07978 0.40652 D34 0.54469 -0.00787 0.00000 0.03643 0.03628 0.58098 D35 2.96210 0.00681 0.00000 -0.13248 -0.13232 2.82978 D36 -1.41110 -0.00028 0.00000 -0.01994 -0.01997 -1.43107 D37 -1.54815 -0.00882 0.00000 0.13447 0.13287 -1.41528 D38 0.86925 0.00586 0.00000 -0.03444 -0.03574 0.83351 D39 2.77924 -0.00122 0.00000 0.07810 0.07662 2.85586 D40 2.64383 -0.00707 0.00000 0.07291 0.07304 2.71687 D41 -1.22196 0.00761 0.00000 -0.09600 -0.09556 -1.31752 D42 0.68803 0.00052 0.00000 0.01654 0.01679 0.70482 D43 -0.82715 0.01132 0.00000 -0.04603 -0.04563 -0.87277 D44 2.37580 0.01279 0.00000 -0.02167 -0.02083 2.35497 D45 2.99701 -0.00242 0.00000 0.09050 0.08747 3.08449 D46 -0.08322 -0.00095 0.00000 0.11486 0.11227 0.02905 D47 0.93971 0.00068 0.00000 -0.00020 0.00017 0.93988 D48 -2.14053 0.00214 0.00000 0.02416 0.02497 -2.11556 D49 -2.64790 -0.00491 0.00000 -0.00014 -0.00044 -2.64835 D50 1.69348 -0.00177 0.00000 -0.01796 -0.01790 1.67558 D51 -0.48324 -0.00469 0.00000 0.05436 0.05509 -0.42815 D52 1.54008 -0.00569 0.00000 -0.01199 -0.01227 1.52781 D53 -0.40172 -0.00255 0.00000 -0.02980 -0.02973 -0.43145 D54 -2.57845 -0.00547 0.00000 0.04252 0.04327 -2.53518 D55 -0.56741 -0.00579 0.00000 0.00653 0.00565 -0.56176 D56 -2.50921 -0.00265 0.00000 -0.01129 -0.01180 -2.52102 D57 1.59725 -0.00557 0.00000 0.06104 0.06119 1.65844 D58 0.06518 0.00142 0.00000 0.00729 0.00702 0.07220 D59 -3.05782 0.00232 0.00000 0.02463 0.02458 -3.03324 D60 -3.13663 -0.00010 0.00000 -0.01633 -0.01690 3.12965 D61 0.02355 0.00079 0.00000 0.00102 0.00066 0.02421 D62 -0.30529 -0.00020 0.00000 0.09904 0.09968 -0.20560 D63 2.81767 -0.00165 0.00000 0.10217 0.10300 2.92067 D64 2.24954 -0.00259 0.00000 -0.05092 -0.05083 2.19871 D65 0.30143 -0.00203 0.00000 -0.07146 -0.07070 0.23073 D66 -2.05942 -0.01022 0.00000 0.04120 0.04169 -2.01773 D67 -0.87026 -0.00057 0.00000 -0.05458 -0.05470 -0.92496 D68 -2.81837 -0.00001 0.00000 -0.07512 -0.07457 -2.89294 D69 1.10397 -0.00820 0.00000 0.03754 0.03782 1.14179 D70 0.19656 0.00036 0.00000 -0.09441 -0.09491 0.10165 D71 -2.92808 0.00148 0.00000 -0.06300 -0.06363 -2.99171 D72 -1.88093 0.00222 0.00000 0.03952 0.03944 -1.84149 D73 -0.00768 -0.00038 0.00000 0.05473 0.05434 0.04665 D74 2.32344 0.00961 0.00000 -0.03066 -0.03128 2.29216 D75 1.24091 0.00060 0.00000 0.00293 0.00303 1.24394 D76 3.11416 -0.00200 0.00000 0.01815 0.01793 3.13208 D77 -0.83790 0.00800 0.00000 -0.06724 -0.06769 -0.90559 D78 -0.54347 -0.00514 0.00000 0.02911 0.02913 -0.51435 D79 1.64284 -0.00603 0.00000 0.06045 0.05989 1.70273 D80 -2.39445 0.00401 0.00000 -0.02841 -0.02703 -2.42148 D81 -2.35660 0.00147 0.00000 -0.02292 -0.02249 -2.37909 D82 -0.17028 0.00058 0.00000 0.00841 0.00827 -0.16201 D83 2.07561 0.01062 0.00000 -0.08045 -0.07865 1.99696 D84 1.57812 -0.00841 0.00000 0.01794 0.01763 1.59574 D85 -2.51875 -0.00930 0.00000 0.04927 0.04839 -2.47036 D86 -0.27286 0.00074 0.00000 -0.03959 -0.03853 -0.31139 Item Value Threshold Converged? Maximum Force 0.027816 0.000450 NO RMS Force 0.006302 0.000300 NO Maximum Displacement 0.237713 0.001800 NO RMS Displacement 0.041578 0.001200 NO Predicted change in Energy= 6.037756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.472827 -0.671747 -1.608268 2 6 0 -3.078630 -1.272075 -1.411380 3 6 0 -2.009015 -0.190359 -1.187558 4 6 0 -2.729568 1.054887 -0.778985 5 6 0 -3.906190 0.911677 -0.014494 6 6 0 -4.880986 0.023077 -0.469341 7 1 0 -1.390293 -0.531957 -0.332642 8 1 0 -3.174152 -1.818707 -0.446825 9 1 0 -2.812892 -1.947601 -2.247337 10 1 0 -5.138827 -1.421188 -2.056599 11 1 0 -2.123681 1.835646 -0.288905 12 1 0 -4.103043 1.527514 0.864998 13 1 0 -5.851519 -0.062827 0.015296 14 1 0 -1.400210 -0.001855 -2.100602 15 6 0 -5.395524 2.240608 -2.866252 16 8 0 -4.624082 3.418426 -2.895933 17 6 0 -3.272713 3.037595 -2.822071 18 6 0 -3.190353 1.552366 -2.885666 19 6 0 -4.492307 1.039349 -3.060398 20 1 0 -2.476628 1.099467 -3.586596 21 1 0 -4.734414 0.520938 -3.994406 22 8 0 -6.596913 2.327631 -2.684834 23 8 0 -2.414390 3.891334 -2.672786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530669 0.000000 3 C 2.545408 1.537622 0.000000 4 C 2.589968 2.436498 1.495582 0.000000 5 C 2.316987 2.721198 2.487937 1.410459 0.000000 6 C 1.395181 2.411088 2.968098 2.406057 1.395250 7 H 3.338979 2.135867 1.109228 2.123901 2.918053 8 H 2.085911 1.112788 2.134888 2.926693 2.859683 9 H 2.188972 1.107148 2.203917 3.343342 3.788978 10 H 1.098279 2.164014 3.473600 3.683446 3.336442 11 H 3.680521 3.439449 2.219330 1.103115 2.026415 12 H 3.330246 3.750869 3.398386 2.193739 1.091565 13 H 2.215296 3.344637 4.028394 3.409802 2.175971 14 H 3.183100 2.214854 1.113476 2.151875 3.386195 15 C 3.303892 4.452369 4.494002 3.587469 3.480905 16 O 4.290743 5.156852 4.772888 3.695534 3.886110 17 C 4.083235 4.538829 3.832526 2.898333 3.578171 18 C 2.867606 3.188020 2.704851 2.213122 3.027628 19 C 2.244306 3.171818 3.344616 2.883112 3.104410 20 H 3.322016 3.273864 2.763639 2.819334 3.852119 21 H 2.680407 3.553666 3.976449 3.826675 4.083911 22 O 3.829752 5.192099 5.443429 4.495386 4.046682 23 O 5.117819 5.356599 4.362391 3.425091 4.262668 6 7 8 9 10 6 C 0.000000 7 H 3.537186 0.000000 8 H 2.511167 2.202479 0.000000 9 H 3.364797 2.773787 1.840915 0.000000 10 H 2.161429 4.220695 2.570864 2.392377 0.000000 11 H 3.304647 2.478975 3.805618 4.315487 4.777323 12 H 2.156151 3.610370 3.712265 4.840201 4.278250 13 H 1.088203 4.499297 3.234960 4.231446 2.577950 14 H 3.844143 1.845750 3.030314 2.408969 3.999212 15 C 3.305658 5.490735 5.221701 4.959248 3.759013 16 O 4.181237 5.712564 5.960536 5.700468 4.938756 17 C 4.148397 4.741567 5.406956 5.039239 4.893779 18 C 3.321986 3.755336 4.160810 3.577668 3.650470 19 C 2.810242 4.419519 4.091061 3.521843 2.734930 20 H 4.081278 3.798669 4.342861 3.345342 3.972643 21 H 3.563065 5.069542 4.526996 3.583041 2.773175 22 O 3.628193 6.388970 5.823753 5.726066 4.071159 23 O 5.089468 5.107891 6.175493 5.867962 6.002095 11 12 13 14 15 11 H 0.000000 12 H 2.311776 0.000000 13 H 4.194462 2.511642 0.000000 14 H 2.679938 4.294072 4.928985 0.000000 15 C 4.184694 4.012635 3.717131 4.645147 0.000000 16 O 3.943830 4.241655 4.701168 4.766993 1.408282 17 C 3.030162 4.069922 4.930873 3.642120 2.267922 18 C 2.821561 3.860194 4.255142 2.497306 2.310159 19 C 3.731709 3.974741 3.538664 3.400937 1.515426 20 H 3.397249 4.758691 5.070941 2.140038 3.215750 21 H 4.719653 5.002563 4.203144 3.869977 2.160338 22 O 5.098267 4.411449 3.682473 5.724818 1.218122 23 O 3.161211 4.577675 5.888551 4.063603 3.413135 16 17 18 19 20 16 O 0.000000 17 C 1.405948 0.000000 18 C 2.353267 1.488870 0.000000 19 C 2.388393 2.353125 1.410249 0.000000 20 H 3.235143 2.230379 1.098100 2.084097 0.000000 21 H 3.100686 3.137595 2.162701 1.095325 2.366137 22 O 2.264168 3.401939 3.499432 2.496013 4.392984 23 O 2.270722 1.219785 2.473501 3.549902 2.938273 21 22 23 21 H 0.000000 22 O 2.906547 0.000000 23 O 4.299856 4.465290 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 -1.677560 1.140022 -0.480879 2 6 0 -2.649572 -0.007986 -0.764105 3 6 0 -2.120922 -1.355360 -0.245074 4 6 0 -1.059420 -1.046447 0.762177 5 6 0 -1.216133 0.115902 1.545618 6 6 0 -1.500643 1.315249 0.891901 7 1 0 -2.967394 -1.844583 0.278885 8 1 0 -3.529059 0.245237 -0.131113 9 1 0 -2.910730 -0.054281 -1.839014 10 1 0 -1.929648 2.002928 -1.111801 11 1 0 -0.783814 -1.861661 1.452343 12 1 0 -1.043936 0.114447 2.623514 13 1 0 -1.535772 2.264739 1.422393 14 1 0 -1.705942 -1.989696 -1.060694 15 6 0 1.614436 1.142878 -0.200778 16 8 0 2.420363 0.051476 0.176822 17 6 0 1.702232 -1.121687 -0.114150 18 6 0 0.450011 -0.750839 -0.829094 19 6 0 0.443219 0.645857 -1.024025 20 1 0 0.195991 -1.291906 -1.750259 21 1 0 0.495983 1.036432 -2.045986 22 8 0 1.926478 2.261104 0.168033 23 8 0 2.128214 -2.198480 0.269168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2639840 0.7545158 0.5858917 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.7861153882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003493 0.002126 0.002997 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.203071681732E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001499800 -0.026039688 -0.016964807 2 6 -0.002665638 0.027550577 -0.018367033 3 6 -0.027861054 -0.002055789 -0.009382217 4 6 0.018050030 0.008230557 0.007985607 5 6 -0.026182367 -0.006459572 -0.008387027 6 6 0.013451768 0.029216939 0.010824463 7 1 0.011556800 0.000158568 0.002646681 8 1 0.001761926 -0.012689359 0.002307099 9 1 0.001802906 -0.002883152 -0.002328733 10 1 -0.007008062 0.007386759 -0.011343456 11 1 0.011722937 0.009993839 -0.018522963 12 1 0.000008920 0.007585525 0.001507837 13 1 -0.007403851 0.000787110 -0.002480560 14 1 0.005086328 -0.003717622 0.001197833 15 6 -0.002902426 -0.019631687 0.010066918 16 8 -0.002850568 0.001299991 0.004930274 17 6 0.008226145 -0.010760059 0.014188211 18 6 0.010577840 -0.001332411 0.009713356 19 6 -0.013564956 -0.003322152 0.006959584 20 1 0.018822627 0.000168935 0.015095339 21 1 -0.004593438 -0.018965612 0.007219665 22 8 -0.000472918 0.009007312 -0.003081458 23 8 -0.007062751 0.006470991 -0.003784615 ------------------------------------------------------------------- Cartesian Forces: Max 0.029216939 RMS 0.011563708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036757975 RMS 0.006978274 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 --- -0.10419 0.00308 0.00493 0.00576 0.00827 Eigenvalues --- 0.01233 0.01551 0.01841 0.02062 0.02243 Eigenvalues --- 0.02575 0.03113 0.03892 0.04193 0.04573 Eigenvalues --- 0.04859 0.05127 0.05256 0.05309 0.05688 Eigenvalues --- 0.05951 0.06667 0.06824 0.07229 0.07586 Eigenvalues --- 0.07949 0.08172 0.08334 0.08910 0.10292 Eigenvalues --- 0.10436 0.12359 0.14117 0.15576 0.15974 Eigenvalues --- 0.16197 0.19426 0.21621 0.24225 0.24576 Eigenvalues --- 0.24984 0.25606 0.27614 0.28658 0.30478 Eigenvalues --- 0.33476 0.34818 0.35884 0.37077 0.37228 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37247 0.37253 0.37493 0.38296 0.40111 Eigenvalues --- 0.50805 0.80210 0.815481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 R11 R23 R2 1 0.61800 0.60303 -0.14529 -0.14136 -0.13970 R14 D83 D44 D66 D20 1 0.12185 0.11667 0.09310 -0.08733 0.07787 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.09786 -0.04946 -0.04441 -0.10419 2 R2 0.17888 -0.13970 -0.00725 0.00308 3 R3 0.04210 -0.00449 -0.00620 0.00493 4 R4 -0.28154 0.61800 -0.00984 0.00576 5 R5 -0.02465 -0.01407 -0.00868 0.00827 6 R6 0.06370 0.00122 -0.01133 0.01233 7 R7 0.05530 0.00176 0.00107 0.01551 8 R8 0.02714 -0.02166 0.00269 0.01841 9 R9 0.05840 -0.00098 0.02267 0.02062 10 R10 0.06472 0.00595 -0.00178 0.02243 11 R11 0.05806 -0.14529 0.03078 0.02575 12 R12 0.04930 -0.00105 -0.01415 0.03113 13 R13 -0.33457 0.60303 -0.03250 0.03892 14 R14 -0.24344 0.12185 -0.02140 0.04193 15 R15 0.03210 0.00058 -0.00982 0.04573 16 R16 0.02710 -0.00189 -0.00188 0.04859 17 R17 -0.05101 0.00316 -0.00088 0.05127 18 R18 -0.04938 0.00090 -0.00447 0.05256 19 R19 -0.05996 0.00148 0.00735 0.05309 20 R20 -0.01985 0.00170 -0.01371 0.05688 21 R21 -0.05626 0.00211 -0.00264 0.05951 22 R22 -0.05749 0.00063 -0.01055 0.06667 23 R23 0.19830 -0.14136 0.01133 0.06824 24 R24 0.04183 -0.00483 0.00454 0.07229 25 R25 0.03770 -0.01109 -0.00573 0.07586 26 A1 0.09670 0.04578 -0.00950 0.07949 27 A2 0.02312 0.02071 0.00009 0.08172 28 A3 -0.05406 -0.02049 -0.00740 0.08334 29 A4 0.05769 -0.00764 -0.00326 0.08910 30 A5 -0.09524 -0.02911 0.00147 0.10292 31 A6 -0.06236 -0.02313 -0.00173 0.10436 32 A7 -0.01546 -0.00133 0.00877 0.12359 33 A8 -0.00420 -0.00028 -0.00035 0.14117 34 A9 -0.03128 -0.00353 -0.00456 0.15576 35 A10 -0.05230 -0.01260 0.00122 0.15974 36 A11 0.07048 0.01392 -0.00034 0.16197 37 A12 0.02590 0.00220 -0.00646 0.19426 38 A13 0.03054 0.01755 0.00217 0.21621 39 A14 -0.03110 -0.01485 0.02099 0.24225 40 A15 -0.01352 0.00817 0.00070 0.24576 41 A16 -0.10980 -0.03362 -0.00107 0.24984 42 A17 0.06835 0.01533 0.00176 0.25606 43 A18 0.04764 0.00556 -0.00353 0.27614 44 A19 0.06876 0.04007 -0.00227 0.28658 45 A20 0.02119 -0.00799 -0.00450 0.30478 46 A21 -0.11243 -0.03830 0.00287 0.33476 47 A22 -0.00267 0.02069 0.00818 0.34818 48 A23 -0.00595 -0.01572 -0.00188 0.35884 49 A24 0.01810 -0.01071 0.00973 0.37077 50 A25 0.00253 -0.01307 0.00002 0.37228 51 A26 0.01260 0.03274 -0.00004 0.37229 52 A27 -0.01895 -0.02110 0.00042 0.37230 53 A28 0.05011 0.01892 -0.00002 0.37230 54 A29 0.00088 0.01209 0.00000 0.37230 55 A30 -0.05247 -0.03128 0.00000 0.37230 56 A31 -0.04869 -0.01492 0.00212 0.37247 57 A32 -0.06210 0.00111 -0.00622 0.37253 58 A33 0.11022 0.01341 0.00521 0.37493 59 A34 0.11461 -0.01817 -0.00029 0.38296 60 A35 -0.03258 -0.00912 0.00027 0.40111 61 A36 -0.06710 0.00128 0.02301 0.50805 62 A37 0.09922 0.00835 -0.00112 0.80210 63 A38 -0.01969 -0.03190 -0.00360 0.81548 64 A39 -0.00799 -0.02678 0.000001000.00000 65 A40 -0.07230 -0.02042 0.000001000.00000 66 A41 -0.03214 0.01901 0.000001000.00000 67 A42 0.07297 0.01881 0.000001000.00000 68 A43 0.04218 0.02955 0.000001000.00000 69 A44 -0.01285 0.00754 0.000001000.00000 70 A45 -0.00402 -0.03611 0.000001000.00000 71 A46 -0.04757 -0.05746 0.000001000.00000 72 A47 0.01642 0.02721 0.000001000.00000 73 A48 0.04262 0.03147 0.000001000.00000 74 A49 -0.00079 0.02353 0.000001000.00000 75 D1 0.14930 0.04213 0.000001000.00000 76 D2 0.07949 0.02675 0.000001000.00000 77 D3 0.09217 0.02744 0.000001000.00000 78 D4 -0.03579 -0.00580 0.000001000.00000 79 D5 -0.10560 -0.02118 0.000001000.00000 80 D6 -0.09292 -0.02048 0.000001000.00000 81 D7 0.05967 0.02201 0.000001000.00000 82 D8 -0.01014 0.00662 0.000001000.00000 83 D9 0.00254 0.00732 0.000001000.00000 84 D10 -0.11871 -0.05554 0.000001000.00000 85 D11 -0.16404 -0.06435 0.000001000.00000 86 D12 0.07298 0.01627 0.000001000.00000 87 D13 0.02766 0.00746 0.000001000.00000 88 D14 -0.04466 -0.03452 0.000001000.00000 89 D15 -0.08999 -0.04332 0.000001000.00000 90 D16 -0.10204 0.03832 0.000001000.00000 91 D17 -0.09053 0.04902 0.000001000.00000 92 D18 -0.10965 0.04121 0.000001000.00000 93 D19 -0.06382 0.06717 0.000001000.00000 94 D20 -0.05231 0.07787 0.000001000.00000 95 D21 -0.07143 0.07006 0.000001000.00000 96 D22 -0.06184 0.03878 0.000001000.00000 97 D23 -0.05032 0.04948 0.000001000.00000 98 D24 -0.06945 0.04167 0.000001000.00000 99 D25 -0.00240 0.02863 0.000001000.00000 100 D26 -0.12879 -0.00873 0.000001000.00000 101 D27 -0.09908 -0.00688 0.000001000.00000 102 D28 0.03891 0.03658 0.000001000.00000 103 D29 -0.08748 -0.00078 0.000001000.00000 104 D30 -0.05778 0.00107 0.000001000.00000 105 D31 -0.00079 0.03384 0.000001000.00000 106 D32 -0.12717 -0.00353 0.000001000.00000 107 D33 -0.09747 -0.00168 0.000001000.00000 108 D34 -0.10117 -0.07224 0.000001000.00000 109 D35 -0.00938 -0.00612 0.000001000.00000 110 D36 -0.04657 -0.04234 0.000001000.00000 111 D37 -0.02738 -0.04758 0.000001000.00000 112 D38 0.06441 0.01854 0.000001000.00000 113 D39 0.02723 -0.01768 0.000001000.00000 114 D40 -0.05787 -0.04212 0.000001000.00000 115 D41 0.03392 0.02399 0.000001000.00000 116 D42 -0.00326 -0.01222 0.000001000.00000 117 D43 0.11563 0.07272 0.000001000.00000 118 D44 0.16793 0.09310 0.000001000.00000 119 D45 0.02501 0.02702 0.000001000.00000 120 D46 0.07731 0.04740 0.000001000.00000 121 D47 0.00804 0.03621 0.000001000.00000 122 D48 0.06034 0.05659 0.000001000.00000 123 D49 -0.06738 0.06879 0.000001000.00000 124 D50 -0.02381 0.06739 0.000001000.00000 125 D51 -0.03220 0.05899 0.000001000.00000 126 D52 -0.08875 0.04672 0.000001000.00000 127 D53 -0.04518 0.04532 0.000001000.00000 128 D54 -0.05357 0.03692 0.000001000.00000 129 D55 -0.09359 0.03850 0.000001000.00000 130 D56 -0.05003 0.03711 0.000001000.00000 131 D57 -0.05842 0.02870 0.000001000.00000 132 D58 0.04188 0.01446 0.000001000.00000 133 D59 0.08395 0.02185 0.000001000.00000 134 D60 -0.00762 -0.00270 0.000001000.00000 135 D61 0.03446 0.00469 0.000001000.00000 136 D62 0.08512 -0.00129 0.000001000.00000 137 D63 0.05222 -0.02489 0.000001000.00000 138 D64 -0.06952 -0.04108 0.000001000.00000 139 D65 -0.07022 -0.01964 0.000001000.00000 140 D66 -0.10734 -0.08733 0.000001000.00000 141 D67 -0.02866 -0.01327 0.000001000.00000 142 D68 -0.02936 0.00817 0.000001000.00000 143 D69 -0.06649 -0.05952 0.000001000.00000 144 D70 -0.07958 0.03066 0.000001000.00000 145 D71 -0.07428 0.02098 0.000001000.00000 146 D72 0.06986 -0.00755 0.000001000.00000 147 D73 0.04259 -0.04429 0.000001000.00000 148 D74 0.13461 0.03219 0.000001000.00000 149 D75 0.05659 0.00335 0.000001000.00000 150 D76 0.02932 -0.03339 0.000001000.00000 151 D77 0.12134 0.04309 0.000001000.00000 152 D78 -0.01817 -0.00697 0.000001000.00000 153 D79 -0.02730 -0.00348 0.000001000.00000 154 D80 0.04223 0.07660 0.000001000.00000 155 D81 0.01817 0.03311 0.000001000.00000 156 D82 0.00904 0.03659 0.000001000.00000 157 D83 0.07857 0.11667 0.000001000.00000 158 D84 -0.08761 -0.03240 0.000001000.00000 159 D85 -0.09675 -0.02892 0.000001000.00000 160 D86 -0.02721 0.05116 0.000001000.00000 RFO step: Lambda0=1.636154598D-02 Lambda=-5.44108559D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.05261715 RMS(Int)= 0.00227227 Iteration 2 RMS(Cart)= 0.00238732 RMS(Int)= 0.00129750 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00129750 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00129750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89254 -0.00327 0.00000 -0.02895 -0.02992 2.86263 R2 2.63651 0.02016 0.00000 -0.00203 -0.00137 2.63514 R3 2.07545 0.00384 0.00000 0.00419 0.00419 2.07964 R4 4.24112 -0.03676 0.00000 0.05295 0.05234 4.29347 R5 2.90568 0.00429 0.00000 0.00176 0.00217 2.90786 R6 2.10286 0.00808 0.00000 0.01874 0.01874 2.12160 R7 2.09221 0.00395 0.00000 0.01110 0.01110 2.10331 R8 2.82624 0.00373 0.00000 0.00413 0.00503 2.83127 R9 2.09614 0.00844 0.00000 0.01479 0.01479 2.11093 R10 2.10416 0.00117 0.00000 0.00722 0.00722 2.11139 R11 2.66538 0.01559 0.00000 -0.01569 -0.01561 2.64977 R12 2.08458 0.00528 0.00000 0.00279 0.00279 2.08737 R13 4.18219 -0.03572 0.00000 0.08214 0.08199 4.26419 R14 2.63664 -0.00276 0.00000 0.03047 0.03140 2.66804 R15 2.06276 0.00549 0.00000 0.01262 0.01262 2.07538 R16 2.05641 0.00544 0.00000 0.01460 0.01460 2.07101 R17 2.66127 0.00045 0.00000 0.01007 0.00945 2.67072 R18 2.86374 -0.00526 0.00000 -0.01147 -0.01141 2.85232 R19 2.30192 0.00065 0.00000 0.00602 0.00602 2.30793 R20 2.65686 0.00339 0.00000 0.01589 0.01543 2.67229 R21 2.81356 -0.00259 0.00000 -0.00117 -0.00084 2.81272 R22 2.30506 -0.00090 0.00000 0.00377 0.00377 2.30883 R23 2.66499 0.02233 0.00000 -0.01706 -0.01721 2.64778 R24 2.07511 0.00253 0.00000 -0.00396 -0.00396 2.07115 R25 2.06986 0.00384 0.00000 -0.00095 -0.00095 2.06891 A1 1.93562 0.00446 0.00000 0.04770 0.04321 1.97883 A2 1.91476 0.00477 0.00000 0.05199 0.04945 1.96420 A3 1.97159 -0.00320 0.00000 -0.03138 -0.03015 1.94145 A4 2.08940 0.00390 0.00000 0.02703 0.02110 2.11050 A5 1.71727 -0.00892 0.00000 -0.07650 -0.07527 1.64201 A6 1.82437 -0.00372 0.00000 -0.04592 -0.04515 1.77922 A7 1.95673 0.00302 0.00000 0.01286 0.01202 1.96875 A8 1.79873 0.00102 0.00000 0.01051 0.01025 1.80898 A9 1.93992 -0.00073 0.00000 0.00538 0.00596 1.94588 A10 1.85367 -0.00076 0.00000 0.00006 0.00010 1.85377 A11 1.95216 0.00018 0.00000 -0.00083 -0.00077 1.95139 A12 1.95558 -0.00272 0.00000 -0.02813 -0.02823 1.92735 A13 1.86541 0.00351 0.00000 0.03453 0.03498 1.90038 A14 1.85830 0.00344 0.00000 0.01927 0.01821 1.87651 A15 1.96068 -0.00338 0.00000 -0.01737 -0.01721 1.94347 A16 1.89083 0.00003 0.00000 -0.01176 -0.01204 1.87878 A17 1.92461 0.00028 0.00000 0.01434 0.01373 1.93834 A18 1.95967 -0.00339 0.00000 -0.03575 -0.03557 1.92411 A19 2.05493 0.00243 0.00000 0.02896 0.02397 2.07890 A20 2.03315 0.00458 0.00000 0.02029 0.01527 2.04841 A21 1.59822 -0.00693 0.00000 -0.04852 -0.04709 1.55114 A22 1.86424 0.00597 0.00000 0.07527 0.07276 1.93700 A23 1.94452 -0.00509 0.00000 -0.06173 -0.06114 1.88338 A24 1.95861 -0.00412 0.00000 -0.04766 -0.04694 1.91166 A25 2.06099 0.00067 0.00000 0.00499 0.00421 2.06519 A26 2.12924 -0.00383 0.00000 -0.01515 -0.01487 2.11437 A27 2.08976 0.00310 0.00000 0.00758 0.00758 2.09733 A28 1.95941 0.00269 0.00000 0.03315 0.03301 1.99242 A29 2.19587 -0.00469 0.00000 -0.03060 -0.03081 2.16506 A30 2.12727 0.00196 0.00000 -0.00361 -0.00370 2.12357 A31 1.91110 -0.00195 0.00000 -0.00957 -0.00936 1.90174 A32 2.07562 -0.00919 0.00000 -0.03044 -0.03060 2.04502 A33 2.29633 0.01114 0.00000 0.03980 0.03966 2.33599 A34 1.87431 0.00663 0.00000 0.00397 0.00338 1.87768 A35 1.89772 -0.00245 0.00000 -0.00824 -0.00765 1.89008 A36 2.08656 -0.01004 0.00000 -0.03631 -0.03666 2.04990 A37 2.29762 0.01248 0.00000 0.04392 0.04360 2.34122 A38 1.76715 -0.00595 0.00000 -0.07201 -0.07178 1.69537 A39 1.80122 0.00262 0.00000 0.00503 0.00425 1.80547 A40 1.96013 -0.00550 0.00000 -0.05568 -0.05487 1.90526 A41 1.89348 -0.00261 0.00000 0.00272 0.00191 1.89539 A42 2.06536 0.00531 0.00000 0.04420 0.03893 2.10429 A43 1.95080 0.00483 0.00000 0.05896 0.05779 2.00859 A44 2.12544 -0.00151 0.00000 -0.02314 -0.02323 2.10221 A45 1.76111 0.00073 0.00000 0.00348 0.00309 1.76420 A46 1.76482 -0.00903 0.00000 -0.10420 -0.10228 1.66253 A47 1.81936 0.00013 0.00000 0.01733 0.01733 1.83669 A48 1.93123 0.00539 0.00000 0.05748 0.05270 1.98393 A49 2.07361 0.00420 0.00000 0.04670 0.04367 2.11727 D1 -1.09038 0.01091 0.00000 0.09570 0.09699 -0.99340 D2 0.89578 0.01189 0.00000 0.10708 0.10818 1.00397 D3 2.99352 0.00891 0.00000 0.08265 0.08375 3.07726 D4 2.84605 -0.00262 0.00000 -0.02961 -0.03066 2.81538 D5 -1.45098 -0.00164 0.00000 -0.01824 -0.01946 -1.47044 D6 0.64676 -0.00462 0.00000 -0.04266 -0.04390 0.60285 D7 0.81832 0.00087 0.00000 0.01289 0.01295 0.83127 D8 2.80449 0.00185 0.00000 0.02427 0.02415 2.82864 D9 -1.38097 -0.00113 0.00000 -0.00016 -0.00029 -1.38125 D10 0.86053 -0.00839 0.00000 -0.07819 -0.07976 0.78077 D11 -2.31891 -0.00948 0.00000 -0.10981 -0.11119 -2.43010 D12 3.11751 0.00719 0.00000 0.07588 0.07575 -3.08992 D13 -0.06193 0.00611 0.00000 0.04425 0.04432 -0.01761 D14 -1.20921 -0.00184 0.00000 -0.02110 -0.02138 -1.23060 D15 1.89453 -0.00292 0.00000 -0.05272 -0.05281 1.84172 D16 -2.51021 -0.00065 0.00000 0.01114 0.01162 -2.49859 D17 -0.51250 -0.00066 0.00000 0.02450 0.02446 -0.48803 D18 1.62635 0.00093 0.00000 0.03924 0.03855 1.66490 D19 -0.46793 -0.00164 0.00000 0.01193 0.01197 -0.45596 D20 1.52977 -0.00166 0.00000 0.02530 0.02482 1.55459 D21 -2.61456 -0.00007 0.00000 0.04004 0.03890 -2.57566 D22 1.69221 -0.00236 0.00000 -0.00608 -0.00496 1.68725 D23 -2.59327 -0.00237 0.00000 0.00728 0.00789 -2.58538 D24 -0.45442 -0.00078 0.00000 0.02203 0.02197 -0.43245 D25 0.32704 -0.00165 0.00000 -0.00285 -0.00375 0.32329 D26 2.34517 0.00169 0.00000 0.00923 0.00889 2.35406 D27 -1.78609 -0.00229 0.00000 -0.03302 -0.03361 -1.81970 D28 -1.62503 -0.00387 0.00000 -0.02140 -0.02178 -1.64681 D29 0.39310 -0.00053 0.00000 -0.00933 -0.00914 0.38396 D30 2.54502 -0.00451 0.00000 -0.05157 -0.05164 2.49339 D31 2.51965 -0.00012 0.00000 0.01375 0.01323 2.53289 D32 -1.74540 0.00322 0.00000 0.02583 0.02588 -1.71953 D33 0.40652 -0.00075 0.00000 -0.01641 -0.01662 0.38989 D34 0.58098 -0.00579 0.00000 -0.07597 -0.07749 0.50348 D35 2.82978 0.01100 0.00000 0.09345 0.09215 2.92193 D36 -1.43107 0.00358 0.00000 0.01664 0.01566 -1.41540 D37 -1.41528 -0.01155 0.00000 -0.10993 -0.11055 -1.52583 D38 0.83351 0.00523 0.00000 0.05949 0.05910 0.89261 D39 2.85586 -0.00218 0.00000 -0.01732 -0.01739 2.83846 D40 2.71687 -0.00753 0.00000 -0.06691 -0.06731 2.64956 D41 -1.31752 0.00925 0.00000 0.10251 0.10233 -1.21519 D42 0.70482 0.00183 0.00000 0.02570 0.02584 0.73067 D43 -0.87277 0.01016 0.00000 0.10201 0.10288 -0.76989 D44 2.35497 0.01084 0.00000 0.13623 0.13680 2.49177 D45 3.08449 -0.00471 0.00000 -0.02954 -0.03197 3.05252 D46 0.02905 -0.00403 0.00000 0.00468 0.00195 0.03100 D47 0.93988 -0.00045 0.00000 0.01742 0.01799 0.95787 D48 -2.11556 0.00023 0.00000 0.05165 0.05190 -2.06365 D49 -2.64835 -0.00782 0.00000 -0.01658 -0.01680 -2.66515 D50 1.67558 -0.00384 0.00000 0.00305 0.00295 1.67853 D51 -0.42815 -0.00840 0.00000 -0.04198 -0.03996 -0.46811 D52 1.52781 -0.00589 0.00000 -0.00934 -0.01000 1.51781 D53 -0.43145 -0.00191 0.00000 0.01029 0.00975 -0.42170 D54 -2.53518 -0.00648 0.00000 -0.03473 -0.03316 -2.56834 D55 -0.56176 -0.00717 0.00000 -0.03011 -0.03097 -0.59273 D56 -2.52102 -0.00320 0.00000 -0.01048 -0.01122 -2.53224 D57 1.65844 -0.00776 0.00000 -0.05550 -0.05413 1.60430 D58 0.07220 0.00008 0.00000 0.00330 0.00227 0.07447 D59 -3.03324 0.00128 0.00000 0.03422 0.03357 -2.99968 D60 3.12965 -0.00094 0.00000 -0.03128 -0.03245 3.09721 D61 0.02421 0.00027 0.00000 -0.00036 -0.00115 0.02306 D62 -0.20560 -0.00161 0.00000 0.01640 0.01551 -0.19009 D63 2.92067 -0.00134 0.00000 0.00398 0.00356 2.92423 D64 2.19871 0.00063 0.00000 -0.02087 -0.02108 2.17763 D65 0.23073 0.00040 0.00000 -0.02647 -0.02578 0.20495 D66 -2.01773 -0.00829 0.00000 -0.13247 -0.13404 -2.15176 D67 -0.92496 0.00058 0.00000 -0.00540 -0.00536 -0.93032 D68 -2.89294 0.00035 0.00000 -0.01100 -0.01006 -2.90300 D69 1.14179 -0.00834 0.00000 -0.11700 -0.11832 1.02347 D70 0.10165 0.00076 0.00000 0.00171 0.00227 0.10392 D71 -2.99171 0.00048 0.00000 0.01204 0.01225 -2.97945 D72 -1.84149 0.00005 0.00000 0.00431 0.00427 -1.83721 D73 0.04665 -0.00038 0.00000 -0.01933 -0.01948 0.02717 D74 2.29216 0.00857 0.00000 0.10527 0.10707 2.39923 D75 1.24394 -0.00057 0.00000 -0.01107 -0.01158 1.23236 D76 3.13208 -0.00100 0.00000 -0.03471 -0.03533 3.09675 D77 -0.90559 0.00795 0.00000 0.08989 0.09121 -0.81438 D78 -0.51435 -0.00563 0.00000 -0.03492 -0.03476 -0.54910 D79 1.70273 -0.00692 0.00000 -0.05169 -0.05181 1.65093 D80 -2.42148 0.00314 0.00000 0.07019 0.07116 -2.35033 D81 -2.37909 0.00078 0.00000 0.04195 0.04225 -2.33684 D82 -0.16201 -0.00051 0.00000 0.02518 0.02520 -0.13681 D83 1.99696 0.00955 0.00000 0.14706 0.14816 2.14512 D84 1.59574 -0.00812 0.00000 -0.06806 -0.06818 1.52756 D85 -2.47036 -0.00942 0.00000 -0.08484 -0.08523 -2.55559 D86 -0.31139 0.00065 0.00000 0.03705 0.03773 -0.27366 Item Value Threshold Converged? Maximum Force 0.036758 0.000450 NO RMS Force 0.006978 0.000300 NO Maximum Displacement 0.239586 0.001800 NO RMS Displacement 0.052891 0.001200 NO Predicted change in Energy=-2.427217D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.471095 -0.715651 -1.598162 2 6 0 -3.073304 -1.275597 -1.432721 3 6 0 -2.017265 -0.182140 -1.194080 4 6 0 -2.708044 1.069653 -0.746231 5 6 0 -3.918365 0.967610 -0.045609 6 6 0 -4.889529 0.056727 -0.515179 7 1 0 -1.361509 -0.524957 -0.357255 8 1 0 -3.135219 -1.865040 -0.479206 9 1 0 -2.796658 -1.939177 -2.282397 10 1 0 -5.155994 -1.427432 -2.083320 11 1 0 -2.077999 1.876788 -0.331868 12 1 0 -4.157956 1.654297 0.777308 13 1 0 -5.900315 0.024802 -0.092861 14 1 0 -1.407820 0.002138 -2.112215 15 6 0 -5.398346 2.210267 -2.820902 16 8 0 -4.619322 3.389409 -2.810340 17 6 0 -3.259650 3.002784 -2.771236 18 6 0 -3.191055 1.521839 -2.903560 19 6 0 -4.492585 1.026132 -3.056840 20 1 0 -2.436940 1.054057 -3.546766 21 1 0 -4.773421 0.424479 -3.927345 22 8 0 -6.596725 2.331742 -2.619109 23 8 0 -2.430042 3.879468 -2.581691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514837 0.000000 3 C 2.543462 1.538771 0.000000 4 C 2.649802 2.470806 1.498243 0.000000 5 C 2.355696 2.769510 2.501019 1.402199 0.000000 6 C 1.394457 2.432210 2.961058 2.416253 1.411865 7 H 3.353467 2.156462 1.117057 2.123026 2.976977 8 H 2.087516 1.122705 2.143132 2.977617 2.970729 9 H 2.183788 1.113023 2.208861 3.379455 3.835474 10 H 1.100498 2.187220 3.491865 3.743755 3.379381 11 H 3.748487 3.484256 2.232999 1.104590 2.072558 12 H 3.370100 3.826876 3.441138 2.182939 1.098242 13 H 2.203831 3.387957 4.041483 3.421871 2.195277 14 H 3.187966 2.206390 1.117297 2.167045 3.392025 15 C 3.303919 4.414081 4.449929 3.583711 3.381833 16 O 4.282858 5.103949 4.705206 3.646203 3.741683 17 C 4.082948 4.486747 3.764928 2.853404 3.464807 18 C 2.889451 3.162733 2.683961 2.256511 3.000672 19 C 2.272006 3.154374 3.325207 2.919828 3.066050 20 H 3.326666 3.209585 2.690621 2.813670 3.802656 21 H 2.610821 3.464651 3.928755 3.847274 4.011731 22 O 3.853212 5.180242 5.414957 4.496930 3.956939 23 O 5.123315 5.320585 4.311904 3.367679 4.138326 6 7 8 9 10 6 C 0.000000 7 H 3.579137 0.000000 8 H 2.602323 2.226374 0.000000 9 H 3.389218 2.786726 1.836196 0.000000 10 H 2.175500 4.265194 2.616909 2.422392 0.000000 11 H 3.354239 2.506468 3.891105 4.345414 4.843501 12 H 2.181273 3.722431 3.874345 4.912024 4.321612 13 H 1.095929 4.579618 3.371427 4.275976 2.573893 14 H 3.830901 1.832992 3.022743 2.393018 4.011647 15 C 3.195776 5.463246 5.216647 4.927134 3.719625 16 O 4.055557 5.652719 5.936832 5.656382 4.900871 17 C 4.052845 4.677094 5.381877 4.987616 4.867871 18 C 3.276542 3.744367 4.165520 3.538365 3.637578 19 C 2.749063 4.415572 4.104328 3.502712 2.721732 20 H 4.024969 3.717905 4.291694 3.269171 3.961403 21 H 3.433890 5.028729 4.451433 3.492895 2.641281 22 O 3.537899 6.378416 5.845869 5.726660 4.061301 23 O 4.993285 5.048648 6.157686 5.837861 5.986850 11 12 13 14 15 11 H 0.000000 12 H 2.367697 0.000000 13 H 4.254065 2.539343 0.000000 14 H 2.670784 4.317663 4.925527 0.000000 15 C 4.163076 3.846399 3.531350 4.615448 0.000000 16 O 3.858648 4.011818 4.510678 4.719611 1.413283 17 C 2.935078 3.900966 4.797414 3.587125 2.281353 18 C 2.824621 3.808048 4.181057 2.472983 2.313633 19 C 3.738892 3.899648 3.430675 3.384768 1.509385 20 H 3.337858 4.692525 4.998379 2.055129 3.260924 21 H 4.722494 4.901531 4.016578 3.847120 2.191753 22 O 5.085010 4.235820 3.491258 5.710405 1.221306 23 O 3.032552 4.384056 5.752870 4.037207 3.413837 16 17 18 19 20 16 O 0.000000 17 C 1.414113 0.000000 18 C 2.352967 1.488427 0.000000 19 C 2.379476 2.347095 1.401143 0.000000 20 H 3.280089 2.252962 1.096003 2.113406 0.000000 21 H 3.172106 3.205581 2.180875 1.094821 2.449561 22 O 2.250634 3.407273 3.512185 2.514683 4.449363 23 O 2.255079 1.221782 2.498231 3.552658 2.985694 21 22 23 21 H 0.000000 22 O 2.945093 0.000000 23 O 4.386246 4.445008 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 -1.708315 1.173592 -0.442900 2 6 0 -2.653621 0.023355 -0.722333 3 6 0 -2.117290 -1.326299 -0.213808 4 6 0 -1.043057 -1.070730 0.798832 5 6 0 -1.091572 0.103805 1.563212 6 6 0 -1.395737 1.317130 0.908470 7 1 0 -2.957007 -1.846939 0.307369 8 1 0 -3.552695 0.260543 -0.093149 9 1 0 -2.933655 -0.022051 -1.798595 10 1 0 -1.915843 2.052514 -1.071807 11 1 0 -0.707805 -1.927184 1.410561 12 1 0 -0.790636 0.106975 2.619414 13 1 0 -1.320339 2.282536 1.421662 14 1 0 -1.735048 -1.955021 -1.054614 15 6 0 1.588022 1.137939 -0.222044 16 8 0 2.374288 0.025874 0.155401 17 6 0 1.642767 -1.141966 -0.161994 18 6 0 0.411438 -0.737482 -0.893866 19 6 0 0.419725 0.655257 -1.046874 20 1 0 0.075491 -1.299489 -1.772793 21 1 0 0.358917 1.119273 -2.036634 22 8 0 1.942912 2.234625 0.181590 23 8 0 2.078358 -2.207844 0.246560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568875 0.7719749 0.5975340 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.8074774162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.004824 -0.010523 0.005383 Ang= -1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.269225194899E-02 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002368404 -0.017412952 0.008720067 2 6 -0.000291192 0.021923026 -0.010139441 3 6 -0.022631460 -0.000118337 -0.006355493 4 6 0.006095443 -0.004094525 0.020802465 5 6 -0.010394842 -0.006075218 -0.012983535 6 6 0.014751388 0.015925160 -0.000982679 7 1 0.006254024 0.000122601 0.000142263 8 1 0.001361252 -0.007844438 -0.001870918 9 1 0.001224753 0.000123124 -0.000663217 10 1 -0.003231316 0.006889265 -0.006847220 11 1 0.007041779 0.004376703 -0.015399010 12 1 -0.001074553 0.003210796 -0.002398564 13 1 -0.001960071 0.002867993 -0.003813233 14 1 0.003459722 -0.002430236 0.002609697 15 6 -0.003300719 -0.007770533 0.010534744 16 8 0.000334265 -0.004864746 0.003779425 17 6 0.001383282 -0.004644948 0.015169387 18 6 -0.001473754 0.004135473 -0.008373083 19 6 -0.005502378 0.008515427 -0.005715062 20 1 0.014415931 0.001125829 0.013894405 21 1 -0.003616986 -0.015712931 0.009659195 22 8 0.006083495 0.003040492 -0.004717598 23 8 -0.006559657 -0.001287024 -0.005052597 ------------------------------------------------------------------- Cartesian Forces: Max 0.022631460 RMS 0.008489886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019074672 RMS 0.004187928 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10706 0.00106 0.00490 0.00651 0.01023 Eigenvalues --- 0.01252 0.01622 0.01791 0.02079 0.02250 Eigenvalues --- 0.02551 0.03092 0.03865 0.04021 0.04263 Eigenvalues --- 0.04889 0.05010 0.05184 0.05479 0.06006 Eigenvalues --- 0.06131 0.06467 0.07214 0.07514 0.07775 Eigenvalues --- 0.08217 0.08328 0.08601 0.09287 0.10534 Eigenvalues --- 0.10676 0.12334 0.14308 0.15185 0.15908 Eigenvalues --- 0.16158 0.19632 0.21639 0.24236 0.24624 Eigenvalues --- 0.24968 0.25640 0.27637 0.28693 0.30496 Eigenvalues --- 0.33725 0.34956 0.35860 0.37102 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37238 Eigenvalues --- 0.37251 0.37257 0.37506 0.38315 0.40172 Eigenvalues --- 0.51701 0.80211 0.815621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 R11 R2 R23 1 0.61023 0.59239 -0.15218 -0.14431 -0.13911 D83 R14 D44 D66 D80 1 0.12895 0.11570 0.10207 -0.09898 0.08783 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.09308 -0.05424 -0.01407 -0.10706 2 R2 0.15693 -0.14431 -0.00725 0.00106 3 R3 0.03284 -0.00508 0.00134 0.00490 4 R4 -0.26772 0.61023 -0.00280 0.00651 5 R5 -0.01614 -0.01767 -0.00389 0.01023 6 R6 0.05675 0.00133 0.00526 0.01252 7 R7 0.04632 0.00121 -0.00465 0.01622 8 R8 0.02789 -0.02379 -0.00125 0.01791 9 R9 0.05066 0.00040 0.01089 0.02079 10 R10 0.05092 0.00459 0.00717 0.02250 11 R11 0.04851 -0.15218 -0.01729 0.02551 12 R12 0.03724 -0.00132 -0.01945 0.03092 13 R13 -0.28131 0.59239 -0.00550 0.03865 14 R14 -0.17954 0.11570 -0.02387 0.04021 15 R15 0.03041 -0.00059 -0.01024 0.04263 16 R16 0.02792 -0.00309 0.01586 0.04889 17 R17 -0.03230 -0.00173 -0.00123 0.05010 18 R18 -0.04405 -0.00476 0.00267 0.05184 19 R19 -0.03994 -0.00175 0.00157 0.05479 20 R20 -0.00312 -0.00206 -0.01020 0.06006 21 R21 -0.03940 -0.00334 0.00701 0.06131 22 R22 -0.03943 -0.00229 0.00433 0.06467 23 R23 0.15750 -0.13911 0.00604 0.07214 24 R24 0.02800 -0.00439 0.00239 0.07514 25 R25 0.02672 -0.01031 -0.00078 0.07775 26 A1 0.08551 0.04354 -0.00344 0.08217 27 A2 0.03854 0.02220 -0.00303 0.08328 28 A3 -0.05275 -0.02143 -0.00472 0.08601 29 A4 0.03597 -0.01150 -0.00177 0.09287 30 A5 -0.11051 -0.02988 0.00009 0.10534 31 A6 -0.06669 -0.02919 0.00041 0.10676 32 A7 -0.00955 -0.00203 0.00401 0.12334 33 A8 0.00266 -0.00026 -0.00077 0.14308 34 A9 -0.01623 -0.00382 -0.00225 0.15185 35 A10 -0.03565 -0.01563 0.00056 0.15908 36 A11 0.05167 0.01629 0.00060 0.16158 37 A12 0.00208 0.00361 -0.00252 0.19632 38 A13 0.04395 0.01775 0.00029 0.21639 39 A14 -0.01186 -0.01896 0.00905 0.24236 40 A15 -0.02110 0.01047 -0.00057 0.24624 41 A16 -0.08421 -0.03840 0.00051 0.24968 42 A17 0.05495 0.01857 -0.00025 0.25640 43 A18 0.01431 0.00785 -0.00231 0.27637 44 A19 0.05147 0.03538 -0.00337 0.28693 45 A20 0.01391 -0.01530 -0.00421 0.30496 46 A21 -0.10549 -0.03350 -0.00541 0.33725 47 A22 0.03985 0.01979 -0.00950 0.34956 48 A23 -0.03409 -0.01765 0.00118 0.35860 49 A24 -0.01561 -0.00817 0.00311 0.37102 50 A25 -0.00364 -0.01241 -0.00005 0.37228 51 A26 0.00445 0.03260 0.00021 0.37230 52 A27 -0.00647 -0.02257 0.00007 0.37230 53 A28 0.05824 0.02036 0.00000 0.37230 54 A29 -0.01954 0.01113 0.00000 0.37230 55 A30 -0.04177 -0.03216 0.00016 0.37238 56 A31 -0.04007 -0.01447 0.00067 0.37251 57 A32 -0.06270 -0.00036 -0.00307 0.37257 58 A33 0.10170 0.01411 0.00557 0.37506 59 A34 0.08736 -0.01721 0.00026 0.38315 60 A35 -0.02415 -0.00837 -0.00142 0.40172 61 A36 -0.07122 -0.00054 -0.00297 0.51701 62 A37 0.09480 0.00955 0.00015 0.80211 63 A38 -0.04394 -0.03128 -0.00871 0.81562 64 A39 0.00289 -0.03011 0.000001000.00000 65 A40 -0.09345 -0.02569 0.000001000.00000 66 A41 -0.03020 0.01669 0.000001000.00000 67 A42 0.06639 0.01831 0.000001000.00000 68 A43 0.06474 0.02975 0.000001000.00000 69 A44 -0.03599 0.00482 0.000001000.00000 70 A45 0.00510 -0.03702 0.000001000.00000 71 A46 -0.08318 -0.05638 0.000001000.00000 72 A47 0.02151 0.02782 0.000001000.00000 73 A48 0.05864 0.03008 0.000001000.00000 74 A49 0.01496 0.01686 0.000001000.00000 75 D1 0.17075 0.05282 0.000001000.00000 76 D2 0.12592 0.03334 0.000001000.00000 77 D3 0.12192 0.03558 0.000001000.00000 78 D4 -0.03959 -0.00867 0.000001000.00000 79 D5 -0.08442 -0.02815 0.000001000.00000 80 D6 -0.08842 -0.02592 0.000001000.00000 81 D7 0.05269 0.02746 0.000001000.00000 82 D8 0.00787 0.00798 0.000001000.00000 83 D9 0.00386 0.01022 0.000001000.00000 84 D10 -0.14676 -0.06447 0.000001000.00000 85 D11 -0.19795 -0.07680 0.000001000.00000 86 D12 0.08683 0.01965 0.000001000.00000 87 D13 0.03564 0.00733 0.000001000.00000 88 D14 -0.05503 -0.03737 0.000001000.00000 89 D15 -0.10622 -0.04970 0.000001000.00000 90 D16 -0.08709 0.03439 0.000001000.00000 91 D17 -0.07395 0.04437 0.000001000.00000 92 D18 -0.08161 0.03653 0.000001000.00000 93 D19 -0.05923 0.06256 0.000001000.00000 94 D20 -0.04609 0.07254 0.000001000.00000 95 D21 -0.05376 0.06470 0.000001000.00000 96 D22 -0.06925 0.03518 0.000001000.00000 97 D23 -0.05610 0.04516 0.000001000.00000 98 D24 -0.06377 0.03732 0.000001000.00000 99 D25 -0.00706 0.02515 0.000001000.00000 100 D26 -0.08977 -0.02105 0.000001000.00000 101 D27 -0.09249 -0.01730 0.000001000.00000 102 D28 0.01512 0.03551 0.000001000.00000 103 D29 -0.06759 -0.01069 0.000001000.00000 104 D30 -0.07031 -0.00694 0.000001000.00000 105 D31 0.00563 0.03170 0.000001000.00000 106 D32 -0.07708 -0.01450 0.000001000.00000 107 D33 -0.07980 -0.01075 0.000001000.00000 108 D34 -0.11589 -0.07852 0.000001000.00000 109 D35 0.04915 -0.01438 0.000001000.00000 110 D36 -0.02397 -0.04487 0.000001000.00000 111 D37 -0.07957 -0.04478 0.000001000.00000 112 D38 0.08548 0.01936 0.000001000.00000 113 D39 0.01235 -0.01112 0.000001000.00000 114 D40 -0.07639 -0.04107 0.000001000.00000 115 D41 0.08866 0.02307 0.000001000.00000 116 D42 0.01553 -0.00742 0.000001000.00000 117 D43 0.13278 0.07778 0.000001000.00000 118 D44 0.18707 0.10207 0.000001000.00000 119 D45 -0.01213 0.03148 0.000001000.00000 120 D46 0.04215 0.05577 0.000001000.00000 121 D47 0.00475 0.04083 0.000001000.00000 122 D48 0.05903 0.06512 0.000001000.00000 123 D49 -0.08145 0.06529 0.000001000.00000 124 D50 -0.03693 0.06407 0.000001000.00000 125 D51 -0.06694 0.05937 0.000001000.00000 126 D52 -0.09226 0.04274 0.000001000.00000 127 D53 -0.04773 0.04152 0.000001000.00000 128 D54 -0.07775 0.03683 0.000001000.00000 129 D55 -0.11073 0.03425 0.000001000.00000 130 D56 -0.06620 0.03303 0.000001000.00000 131 D57 -0.09622 0.02834 0.000001000.00000 132 D58 0.04357 0.01510 0.000001000.00000 133 D59 0.09254 0.02525 0.000001000.00000 134 D60 -0.00940 -0.00502 0.000001000.00000 135 D61 0.03958 0.00513 0.000001000.00000 136 D62 0.07716 0.00449 0.000001000.00000 137 D63 0.04566 -0.01764 0.000001000.00000 138 D64 -0.05497 -0.05012 0.000001000.00000 139 D65 -0.05808 -0.02628 0.000001000.00000 140 D66 -0.14608 -0.09898 0.000001000.00000 141 D67 -0.01174 -0.02235 0.000001000.00000 142 D68 -0.01486 0.00149 0.000001000.00000 143 D69 -0.10286 -0.07121 0.000001000.00000 144 D70 -0.07386 0.02620 0.000001000.00000 145 D71 -0.06947 0.01652 0.000001000.00000 146 D72 0.06363 -0.00357 0.000001000.00000 147 D73 0.04262 -0.04440 0.000001000.00000 148 D74 0.18234 0.04303 0.000001000.00000 149 D75 0.04889 0.00772 0.000001000.00000 150 D76 0.02788 -0.03311 0.000001000.00000 151 D77 0.16759 0.05433 0.000001000.00000 152 D78 -0.02415 0.00002 0.000001000.00000 153 D79 -0.05276 -0.00004 0.000001000.00000 154 D80 0.06876 0.08783 0.000001000.00000 155 D81 0.03277 0.04113 0.000001000.00000 156 D82 0.00415 0.04107 0.000001000.00000 157 D83 0.12568 0.12895 0.000001000.00000 158 D84 -0.10230 -0.03573 0.000001000.00000 159 D85 -0.13091 -0.03580 0.000001000.00000 160 D86 -0.00938 0.05208 0.000001000.00000 RFO step: Lambda0=1.817979158D-03 Lambda=-3.36073572D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.928 Iteration 1 RMS(Cart)= 0.07273220 RMS(Int)= 0.00274691 Iteration 2 RMS(Cart)= 0.00295922 RMS(Int)= 0.00146430 Iteration 3 RMS(Cart)= 0.00000411 RMS(Int)= 0.00146429 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00146429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86263 -0.00494 0.00000 -0.03009 -0.03093 2.83170 R2 2.63514 -0.00048 0.00000 -0.01711 -0.01664 2.61850 R3 2.07964 0.00057 0.00000 -0.00117 -0.00117 2.07847 R4 4.29347 -0.01907 0.00000 -0.07037 -0.07074 4.22273 R5 2.90786 -0.00298 0.00000 -0.02517 -0.02493 2.88292 R6 2.12160 0.00245 0.00000 0.01034 0.01034 2.13195 R7 2.10331 0.00074 0.00000 0.00494 0.00494 2.10825 R8 2.83127 -0.00279 0.00000 -0.01447 -0.01380 2.81747 R9 2.11093 0.00374 0.00000 0.01186 0.01186 2.12279 R10 2.11139 -0.00066 0.00000 0.00049 0.00049 2.11188 R11 2.64977 -0.00183 0.00000 -0.03717 -0.03699 2.61279 R12 2.08737 0.00144 0.00000 -0.00415 -0.00415 2.08322 R13 4.26419 -0.01671 0.00000 -0.01457 -0.01472 4.24946 R14 2.66804 -0.00859 0.00000 -0.02429 -0.02348 2.64456 R15 2.07538 0.00044 0.00000 0.00073 0.00073 2.07611 R16 2.07101 0.00025 0.00000 0.00353 0.00353 2.07454 R17 2.67072 -0.00458 0.00000 -0.01254 -0.01336 2.65736 R18 2.85232 -0.00631 0.00000 -0.03065 -0.03052 2.82181 R19 2.30793 -0.00645 0.00000 -0.01076 -0.01076 2.29717 R20 2.67229 -0.00242 0.00000 -0.00417 -0.00482 2.66746 R21 2.81272 -0.00535 0.00000 -0.02491 -0.02450 2.78822 R22 2.30883 -0.00616 0.00000 -0.01051 -0.01051 2.29832 R23 2.64778 0.00761 0.00000 0.00242 0.00263 2.65041 R24 2.07115 0.00128 0.00000 -0.00303 -0.00303 2.06811 R25 2.06891 0.00188 0.00000 0.00106 0.00106 2.06998 A1 1.97883 0.00218 0.00000 0.03929 0.03465 2.01348 A2 1.96420 0.00336 0.00000 0.04837 0.04542 2.00963 A3 1.94145 -0.00168 0.00000 -0.02883 -0.02750 1.91394 A4 2.11050 0.00192 0.00000 0.02095 0.01471 2.12520 A5 1.64201 -0.00572 0.00000 -0.07409 -0.07315 1.56885 A6 1.77922 -0.00341 0.00000 -0.05478 -0.05396 1.72526 A7 1.96875 0.00170 0.00000 0.01652 0.01542 1.98417 A8 1.80898 0.00050 0.00000 0.01072 0.01034 1.81932 A9 1.94588 -0.00010 0.00000 0.00793 0.00877 1.95465 A10 1.85377 -0.00039 0.00000 0.00472 0.00495 1.85872 A11 1.95139 0.00006 0.00000 -0.00909 -0.00918 1.94221 A12 1.92735 -0.00188 0.00000 -0.03123 -0.03138 1.89596 A13 1.90038 0.00130 0.00000 0.02671 0.02685 1.92724 A14 1.87651 0.00145 0.00000 0.01522 0.01416 1.89067 A15 1.94347 -0.00083 0.00000 -0.01132 -0.01103 1.93244 A16 1.87878 0.00069 0.00000 0.00285 0.00279 1.88158 A17 1.93834 0.00007 0.00000 0.00847 0.00785 1.94618 A18 1.92411 -0.00254 0.00000 -0.04063 -0.04049 1.88362 A19 2.07890 0.00089 0.00000 0.01869 0.01481 2.09371 A20 2.04841 0.00134 0.00000 0.00733 0.00342 2.05184 A21 1.55114 -0.00260 0.00000 -0.02276 -0.02190 1.52923 A22 1.93700 0.00494 0.00000 0.07145 0.06817 2.00517 A23 1.88338 -0.00456 0.00000 -0.07179 -0.07133 1.81205 A24 1.91166 -0.00380 0.00000 -0.05482 -0.05402 1.85764 A25 2.06519 0.00208 0.00000 0.01496 0.01425 2.07945 A26 2.11437 -0.00195 0.00000 -0.01722 -0.01698 2.09739 A27 2.09733 -0.00023 0.00000 -0.00172 -0.00184 2.09549 A28 1.99242 0.00247 0.00000 0.03023 0.02990 2.02232 A29 2.16506 -0.00235 0.00000 -0.02671 -0.02682 2.13824 A30 2.12357 -0.00018 0.00000 -0.00530 -0.00521 2.11836 A31 1.90174 -0.00091 0.00000 -0.00403 -0.00350 1.89824 A32 2.04502 -0.00351 0.00000 -0.01999 -0.02032 2.02470 A33 2.33599 0.00442 0.00000 0.02441 0.02411 2.36010 A34 1.87768 0.00306 0.00000 0.00378 0.00309 1.88077 A35 1.89008 -0.00048 0.00000 -0.00170 -0.00102 1.88905 A36 2.04990 -0.00440 0.00000 -0.02674 -0.02736 2.02254 A37 2.34122 0.00490 0.00000 0.03040 0.02985 2.37106 A38 1.69537 -0.00334 0.00000 -0.07310 -0.07301 1.62237 A39 1.80547 0.00036 0.00000 0.00610 0.00546 1.81093 A40 1.90526 -0.00510 0.00000 -0.07845 -0.07716 1.82810 A41 1.89539 -0.00213 0.00000 -0.00420 -0.00527 1.89012 A42 2.10429 0.00297 0.00000 0.03791 0.02990 2.13419 A43 2.00859 0.00511 0.00000 0.07550 0.07370 2.08229 A44 2.10221 -0.00244 0.00000 -0.04528 -0.04545 2.05676 A45 1.76420 0.00039 0.00000 0.01438 0.01446 1.77867 A46 1.66253 -0.00606 0.00000 -0.10409 -0.10223 1.56031 A47 1.83669 0.00028 0.00000 0.00946 0.00915 1.84584 A48 1.98393 0.00356 0.00000 0.05498 0.04822 2.03215 A49 2.11727 0.00330 0.00000 0.05446 0.05140 2.16868 D1 -0.99340 0.00827 0.00000 0.11535 0.11626 -0.87714 D2 1.00397 0.00888 0.00000 0.13460 0.13555 1.13951 D3 3.07726 0.00690 0.00000 0.10783 0.10874 -3.09718 D4 2.81538 -0.00165 0.00000 -0.02612 -0.02744 2.78794 D5 -1.47044 -0.00104 0.00000 -0.00687 -0.00815 -1.47859 D6 0.60285 -0.00302 0.00000 -0.03364 -0.03495 0.56790 D7 0.83127 0.00158 0.00000 0.03051 0.03026 0.86154 D8 2.82864 0.00219 0.00000 0.04977 0.04955 2.87819 D9 -1.38125 0.00021 0.00000 0.02299 0.02275 -1.35851 D10 0.78077 -0.00657 0.00000 -0.09225 -0.09347 0.68730 D11 -2.43010 -0.00756 0.00000 -0.12109 -0.12215 -2.55225 D12 -3.08992 0.00490 0.00000 0.07491 0.07435 -3.01557 D13 -0.01761 0.00391 0.00000 0.04607 0.04567 0.02807 D14 -1.23060 -0.00237 0.00000 -0.03300 -0.03344 -1.26404 D15 1.84172 -0.00336 0.00000 -0.06184 -0.06212 1.77959 D16 -2.49859 -0.00023 0.00000 -0.00918 -0.00816 -2.50675 D17 -0.48803 -0.00078 0.00000 -0.00892 -0.00861 -0.49664 D18 1.66490 0.00098 0.00000 0.02081 0.01953 1.68443 D19 -0.45596 -0.00098 0.00000 -0.00867 -0.00852 -0.46448 D20 1.55459 -0.00154 0.00000 -0.00841 -0.00897 1.54562 D21 -2.57566 0.00022 0.00000 0.02132 0.01917 -2.55649 D22 1.68725 -0.00143 0.00000 -0.02092 -0.01941 1.66784 D23 -2.58538 -0.00198 0.00000 -0.02066 -0.01986 -2.60524 D24 -0.43245 -0.00023 0.00000 0.00907 0.00828 -0.42417 D25 0.32329 -0.00150 0.00000 -0.02494 -0.02586 0.29743 D26 2.35406 0.00076 0.00000 0.00054 0.00016 2.35422 D27 -1.81970 -0.00193 0.00000 -0.04646 -0.04701 -1.86671 D28 -1.64681 -0.00272 0.00000 -0.04860 -0.04906 -1.69587 D29 0.38396 -0.00045 0.00000 -0.02312 -0.02304 0.36093 D30 2.49339 -0.00314 0.00000 -0.07012 -0.07020 2.42318 D31 2.53289 -0.00021 0.00000 -0.00827 -0.00896 2.52393 D32 -1.71953 0.00205 0.00000 0.01720 0.01706 -1.70246 D33 0.38989 -0.00064 0.00000 -0.02979 -0.03010 0.35979 D34 0.50348 -0.00523 0.00000 -0.06383 -0.06445 0.43903 D35 2.92193 0.00694 0.00000 0.10298 0.10161 3.02354 D36 -1.41540 0.00142 0.00000 0.02931 0.02886 -1.38655 D37 -1.52583 -0.00798 0.00000 -0.09729 -0.09751 -1.62334 D38 0.89261 0.00418 0.00000 0.06951 0.06856 0.96117 D39 2.83846 -0.00133 0.00000 -0.00416 -0.00420 2.83426 D40 2.64956 -0.00534 0.00000 -0.05430 -0.05433 2.59523 D41 -1.21519 0.00682 0.00000 0.11250 0.11174 -1.10344 D42 0.73067 0.00131 0.00000 0.03883 0.03898 0.76965 D43 -0.76989 0.00656 0.00000 0.08742 0.08847 -0.68142 D44 2.49177 0.00750 0.00000 0.12532 0.12606 2.61782 D45 3.05252 -0.00363 0.00000 -0.04653 -0.04936 3.00315 D46 0.03100 -0.00269 0.00000 -0.00863 -0.01178 0.01922 D47 0.95787 0.00096 0.00000 0.02333 0.02407 0.98194 D48 -2.06365 0.00190 0.00000 0.06123 0.06166 -2.00199 D49 -2.66515 -0.00503 0.00000 -0.05366 -0.05431 -2.71946 D50 1.67853 -0.00185 0.00000 -0.02835 -0.02855 1.64998 D51 -0.46811 -0.00546 0.00000 -0.08051 -0.07823 -0.54634 D52 1.51781 -0.00427 0.00000 -0.05335 -0.05370 1.46412 D53 -0.42170 -0.00110 0.00000 -0.02803 -0.02794 -0.44963 D54 -2.56834 -0.00470 0.00000 -0.08019 -0.07761 -2.64595 D55 -0.59273 -0.00526 0.00000 -0.06418 -0.06600 -0.65873 D56 -2.53224 -0.00209 0.00000 -0.03886 -0.04024 -2.57248 D57 1.60430 -0.00570 0.00000 -0.09102 -0.08992 1.51438 D58 0.07447 0.00030 0.00000 0.00694 0.00582 0.08029 D59 -2.99968 0.00136 0.00000 0.03602 0.03513 -2.96455 D60 3.09721 -0.00075 0.00000 -0.03169 -0.03280 3.06441 D61 0.02306 0.00031 0.00000 -0.00262 -0.00350 0.01956 D62 -0.19009 -0.00138 0.00000 -0.00164 -0.00191 -0.19200 D63 2.92423 -0.00114 0.00000 0.01084 0.00994 2.93417 D64 2.17763 -0.00026 0.00000 -0.02094 -0.02099 2.15664 D65 0.20495 0.00036 0.00000 -0.02179 -0.02144 0.18350 D66 -2.15176 -0.00734 0.00000 -0.15005 -0.15199 -2.30375 D67 -0.93032 -0.00035 0.00000 -0.03520 -0.03495 -0.96527 D68 -2.90300 0.00026 0.00000 -0.03606 -0.03540 -2.93840 D69 1.02347 -0.00744 0.00000 -0.16431 -0.16594 0.85753 D70 0.10392 0.00133 0.00000 0.02335 0.02365 0.12757 D71 -2.97945 0.00080 0.00000 -0.00659 -0.00512 -2.98458 D72 -1.83721 0.00036 0.00000 -0.01562 -0.01592 -1.85313 D73 0.02717 -0.00105 0.00000 -0.03847 -0.03830 -0.01113 D74 2.39923 0.00782 0.00000 0.11837 0.11949 2.51872 D75 1.23236 0.00051 0.00000 0.01830 0.01806 1.25042 D76 3.09675 -0.00090 0.00000 -0.00455 -0.00433 3.09242 D77 -0.81438 0.00797 0.00000 0.15230 0.15346 -0.66091 D78 -0.54910 -0.00151 0.00000 -0.00473 -0.00454 -0.55364 D79 1.65093 -0.00395 0.00000 -0.04466 -0.04481 1.60612 D80 -2.35033 0.00448 0.00000 0.09389 0.09485 -2.25548 D81 -2.33684 0.00270 0.00000 0.07477 0.07512 -2.26172 D82 -0.13681 0.00027 0.00000 0.03483 0.03485 -0.10197 D83 2.14512 0.00870 0.00000 0.17339 0.17451 2.31962 D84 1.52756 -0.00481 0.00000 -0.05661 -0.05716 1.47040 D85 -2.55559 -0.00724 0.00000 -0.09655 -0.09744 -2.65303 D86 -0.27366 0.00119 0.00000 0.04201 0.04222 -0.23144 Item Value Threshold Converged? Maximum Force 0.019075 0.000450 NO RMS Force 0.004188 0.000300 NO Maximum Displacement 0.293782 0.001800 NO RMS Displacement 0.073328 0.001200 NO Predicted change in Energy=-2.320645D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.474591 -0.719059 -1.595354 2 6 0 -3.082744 -1.257524 -1.460361 3 6 0 -2.032010 -0.182120 -1.201810 4 6 0 -2.680678 1.079228 -0.742311 5 6 0 -3.913474 1.033972 -0.117952 6 6 0 -4.880803 0.136358 -0.583781 7 1 0 -1.355430 -0.539784 -0.379502 8 1 0 -3.121537 -1.897303 -0.531943 9 1 0 -2.798287 -1.901840 -2.325571 10 1 0 -5.183741 -1.381434 -2.113136 11 1 0 -2.023060 1.899917 -0.411734 12 1 0 -4.181103 1.791601 0.631286 13 1 0 -5.918955 0.180265 -0.229562 14 1 0 -1.406775 -0.013121 -2.112554 15 6 0 -5.398021 2.134632 -2.754525 16 8 0 -4.637584 3.316071 -2.696476 17 6 0 -3.274533 2.950023 -2.671885 18 6 0 -3.183334 1.494298 -2.894471 19 6 0 -4.483658 0.988346 -3.036877 20 1 0 -2.366472 1.040131 -3.463837 21 1 0 -4.794279 0.301022 -3.831211 22 8 0 -6.591096 2.258430 -2.557150 23 8 0 -2.486992 3.850090 -2.450865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498469 0.000000 3 C 2.531676 1.525577 0.000000 4 C 2.679486 2.477431 1.490943 0.000000 5 C 2.360230 2.782648 2.488681 1.382627 0.000000 6 C 1.385649 2.438097 2.932406 2.398892 1.399440 7 H 3.352552 2.160329 1.123333 2.123468 3.014749 8 H 2.085631 1.128177 2.139543 3.016347 3.064462 9 H 2.177656 1.115638 2.192592 3.377472 3.838778 10 H 1.099878 2.203556 3.493176 3.768202 3.380610 11 H 3.777565 3.491703 2.226922 1.102395 2.099961 12 H 3.368601 3.857272 3.445928 2.155347 1.098629 13 H 2.181824 3.409721 4.023050 3.399630 2.182482 14 H 3.190195 2.186954 1.117557 2.166477 3.370220 15 C 3.215579 4.306052 4.371303 3.542150 3.219759 16 O 4.185846 4.986309 4.610898 3.556924 3.518678 17 C 4.007645 4.382696 3.676316 2.752416 3.256082 18 C 2.872978 3.104725 2.645945 2.248720 2.907587 19 C 2.234570 3.080892 3.278420 2.919594 2.974444 20 H 3.321166 3.131482 2.592784 2.739883 3.686218 21 H 2.478270 3.313510 3.844126 3.822855 3.886042 22 O 3.777576 5.086591 5.345885 4.469399 3.823433 23 O 5.055648 5.236769 4.245688 3.261035 3.925284 6 7 8 9 10 6 C 0.000000 7 H 3.595435 0.000000 8 H 2.689513 2.232763 0.000000 9 H 3.394843 2.779248 1.822530 0.000000 10 H 2.175865 4.286004 2.649335 2.450784 0.000000 11 H 3.362505 2.529607 3.954742 4.326328 4.863326 12 H 2.169285 3.800195 4.010461 4.929168 4.313384 13 H 1.097797 4.622415 3.497609 4.297323 2.554857 14 H 3.798468 1.812038 2.998147 2.355620 4.017182 15 C 2.995453 5.397757 5.136024 4.820345 3.580505 16 O 3.825338 5.568530 5.844901 5.545014 4.764989 17 C 3.854477 4.595295 5.300880 4.887466 4.766424 18 C 3.172490 3.715346 4.133802 3.464919 3.589143 19 C 2.627030 4.379799 4.056728 3.420469 2.638043 20 H 3.928535 3.609912 4.218371 3.183914 3.952895 21 H 3.252753 4.944385 4.303007 3.332197 2.436005 22 O 3.364889 6.323318 5.780088 5.634436 3.927646 23 O 4.796681 4.984173 6.092409 5.761711 5.895368 11 12 13 14 15 11 H 0.000000 12 H 2.399328 0.000000 13 H 4.262440 2.521427 0.000000 14 H 2.632929 4.299137 4.893141 0.000000 15 C 4.115109 3.614177 3.235175 4.577664 0.000000 16 O 3.749837 3.688683 4.190567 4.675747 1.406212 17 C 2.788762 3.615903 4.541968 3.547054 2.276157 18 C 2.770334 3.676262 4.038817 2.457615 2.309642 19 C 3.711723 3.767251 3.254857 3.365192 1.493236 20 H 3.189436 4.541765 4.880578 1.963753 3.300203 21 H 4.682836 4.744649 3.775096 3.811516 2.210403 22 O 5.059476 4.023943 3.191897 5.677569 1.215612 23 O 2.859452 4.075175 5.493649 4.025633 3.392506 16 17 18 19 20 16 O 0.000000 17 C 1.411561 0.000000 18 C 2.339423 1.475464 0.000000 19 C 2.357513 2.333105 1.402537 0.000000 20 H 3.305555 2.258196 1.094399 2.160429 0.000000 21 H 3.225321 3.266629 2.212811 1.095384 2.564272 22 O 2.225809 3.389846 3.508636 2.506899 4.489296 23 O 2.229473 1.216221 2.496284 3.538314 2.989399 21 22 23 21 H 0.000000 22 O 2.946731 0.000000 23 O 4.452507 4.403221 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 -1.672091 1.228826 -0.356891 2 6 0 -2.627667 0.112694 -0.651056 3 6 0 -2.132878 -1.255008 -0.190666 4 6 0 -1.023051 -1.102634 0.793191 5 6 0 -0.921969 0.052220 1.546686 6 6 0 -1.207465 1.284186 0.947365 7 1 0 -2.980046 -1.781586 0.325955 8 1 0 -3.535325 0.352305 -0.025335 9 1 0 -2.929935 0.093550 -1.724795 10 1 0 -1.815254 2.137647 -0.959618 11 1 0 -0.652927 -2.014542 1.289885 12 1 0 -0.481283 0.018471 2.552490 13 1 0 -0.983595 2.231872 1.454249 14 1 0 -1.822690 -1.878147 -1.064975 15 6 0 1.539231 1.116037 -0.235905 16 8 0 2.296226 -0.012618 0.125380 17 6 0 1.542187 -1.159877 -0.202836 18 6 0 0.346060 -0.727767 -0.950870 19 6 0 0.374905 0.670391 -1.057791 20 1 0 -0.076841 -1.318969 -1.769004 21 1 0 0.194540 1.221561 -1.987062 22 8 0 1.942889 2.184267 0.180816 23 8 0 1.983358 -2.218719 0.201411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2734512 0.8152371 0.6241918 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.4166871382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 -0.011609 -0.014440 0.011383 Ang= -2.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.247653294946E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004641622 -0.013731383 0.006820348 2 6 0.000635604 0.006279320 -0.005311903 3 6 -0.007889129 -0.000696909 -0.002153185 4 6 0.013452937 -0.003492984 0.013930672 5 6 -0.004060900 0.008100059 0.003024193 6 6 -0.003545757 0.000392404 -0.001498970 7 1 0.002437144 0.000250660 -0.000326205 8 1 0.000347906 -0.005019951 -0.002696269 9 1 0.000197828 0.000695136 -0.001425067 10 1 -0.001469203 0.003082157 -0.002965757 11 1 0.005111043 0.002534382 -0.010229145 12 1 -0.001906118 0.002583895 -0.000238093 13 1 -0.001582720 0.002626439 -0.002345134 14 1 0.003986859 -0.001212330 0.001429038 15 6 0.001389654 -0.001863515 0.005598937 16 8 -0.001405419 0.002547182 0.004980891 17 6 -0.003966825 -0.002083419 0.006536888 18 6 -0.007155232 -0.003600379 -0.014285994 19 6 0.006572391 0.001922149 -0.013379864 20 1 0.007707873 0.002242454 0.009797983 21 1 -0.000583306 -0.008985084 0.007805049 22 8 -0.010243460 0.000506352 -0.001855258 23 8 0.006610455 0.006923366 -0.001213155 ------------------------------------------------------------------- Cartesian Forces: Max 0.014285994 RMS 0.005723342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009851951 RMS 0.002748884 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 --- -0.10716 0.00235 0.00483 0.00624 0.01026 Eigenvalues --- 0.01199 0.01551 0.01780 0.02071 0.02110 Eigenvalues --- 0.02324 0.03027 0.03596 0.03664 0.03827 Eigenvalues --- 0.04659 0.04895 0.05087 0.05943 0.06068 Eigenvalues --- 0.06497 0.06785 0.07572 0.07751 0.08039 Eigenvalues --- 0.08474 0.08619 0.08940 0.09665 0.10723 Eigenvalues --- 0.11066 0.12382 0.14480 0.14805 0.15828 Eigenvalues --- 0.16121 0.19790 0.21613 0.24328 0.24654 Eigenvalues --- 0.24996 0.25656 0.27654 0.28778 0.30510 Eigenvalues --- 0.33955 0.35103 0.35785 0.37096 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37243 Eigenvalues --- 0.37251 0.37260 0.37534 0.38301 0.40142 Eigenvalues --- 0.51901 0.80211 0.817811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 R11 R2 R23 1 0.60833 0.59201 -0.14593 -0.14136 -0.13977 D83 R14 D66 D44 D80 1 0.13415 0.12264 -0.10461 0.10376 0.09237 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.07754 -0.05299 0.00016 -0.10716 2 R2 0.13596 -0.14136 -0.00296 0.00235 3 R3 0.02030 -0.00503 -0.00152 0.00483 4 R4 -0.34176 0.60833 -0.00423 0.00624 5 R5 -0.01908 -0.01403 -0.00421 0.01026 6 R6 0.03953 0.00128 0.00708 0.01199 7 R7 0.03101 0.00140 -0.00772 0.01551 8 R8 0.02088 -0.02136 -0.00053 0.01780 9 R9 0.03623 0.00058 -0.00176 0.02071 10 R10 0.03231 0.00494 -0.01349 0.02110 11 R11 0.04286 -0.14593 -0.00592 0.02324 12 R12 0.02201 -0.00055 -0.01282 0.03027 13 R13 -0.31869 0.59201 0.00695 0.03596 14 R14 -0.15608 0.12264 0.00146 0.03664 15 R15 0.01945 0.00038 -0.00365 0.03827 16 R16 0.01889 -0.00281 0.00615 0.04659 17 R17 -0.02567 -0.00006 -0.00403 0.04895 18 R18 -0.04173 -0.00006 -0.00045 0.05087 19 R19 -0.02907 0.00137 0.00487 0.05943 20 R20 0.00091 -0.00034 0.00065 0.06068 21 R21 -0.03129 0.00156 0.00206 0.06497 22 R22 -0.02866 0.00065 0.00043 0.06785 23 R23 0.13772 -0.13977 0.00154 0.07572 24 R24 0.01658 -0.00480 -0.00007 0.07751 25 R25 0.01725 -0.01048 0.00025 0.08039 26 A1 0.05858 0.03781 0.00110 0.08474 27 A2 0.03646 0.01953 -0.00033 0.08619 28 A3 -0.04051 -0.01963 -0.00035 0.08940 29 A4 0.00964 -0.01647 -0.00016 0.09665 30 A5 -0.09729 -0.02816 -0.00046 0.10723 31 A6 -0.05662 -0.03047 0.00011 0.11066 32 A7 -0.00737 -0.00218 0.00107 0.12382 33 A8 0.00523 -0.00080 -0.00119 0.14480 34 A9 -0.00301 -0.00351 0.00028 0.14805 35 A10 -0.01814 -0.01394 0.00068 0.15828 36 A11 0.03066 0.01606 0.00129 0.16121 37 A12 -0.01085 0.00267 0.00119 0.19790 38 A13 0.04155 0.01770 0.00100 0.21613 39 A14 -0.00321 -0.01884 -0.00138 0.24328 40 A15 -0.01922 0.01135 -0.00183 0.24654 41 A16 -0.05141 -0.03664 -0.00026 0.24996 42 A17 0.03430 0.01719 0.00145 0.25656 43 A18 -0.00520 0.00643 0.00182 0.27654 44 A19 0.02706 0.02988 0.00483 0.28778 45 A20 -0.00064 -0.01948 0.00177 0.30510 46 A21 -0.07380 -0.02932 0.00961 0.33955 47 A22 0.05080 0.02109 0.00692 0.35103 48 A23 -0.04203 -0.01889 0.00204 0.35785 49 A24 -0.03133 -0.01137 0.00194 0.37096 50 A25 -0.00632 -0.01424 0.00026 0.37229 51 A26 0.00151 0.03405 0.00004 0.37230 52 A27 -0.00131 -0.02265 0.00002 0.37230 53 A28 0.05277 0.02059 0.00000 0.37230 54 A29 -0.02574 0.01065 -0.00052 0.37231 55 A30 -0.03073 -0.03218 0.00216 0.37243 56 A31 -0.02490 -0.01383 -0.00033 0.37251 57 A32 -0.04758 0.00116 0.00083 0.37260 58 A33 0.07205 0.01224 -0.00249 0.37534 59 A34 0.06167 -0.01884 -0.00034 0.38301 60 A35 -0.00986 -0.00818 -0.00194 0.40142 61 A36 -0.05766 0.00039 0.01241 0.51901 62 A37 0.06787 0.00805 -0.00034 0.80211 63 A38 -0.03526 -0.03171 0.01244 0.81781 64 A39 0.01439 -0.03190 0.000001000.00000 65 A40 -0.10404 -0.02553 0.000001000.00000 66 A41 -0.03200 0.01579 0.000001000.00000 67 A42 0.03939 0.01036 0.000001000.00000 68 A43 0.07075 0.02793 0.000001000.00000 69 A44 -0.06024 0.00160 0.000001000.00000 70 A45 0.01913 -0.03662 0.000001000.00000 71 A46 -0.07546 -0.05413 0.000001000.00000 72 A47 0.01625 0.02751 0.000001000.00000 73 A48 0.05036 0.02410 0.000001000.00000 74 A49 0.01599 0.01253 0.000001000.00000 75 D1 0.15974 0.05602 0.000001000.00000 76 D2 0.13758 0.03777 0.000001000.00000 77 D3 0.12628 0.03873 0.000001000.00000 78 D4 -0.02764 -0.01071 0.000001000.00000 79 D5 -0.04980 -0.02896 0.000001000.00000 80 D6 -0.06110 -0.02799 0.000001000.00000 81 D7 0.04778 0.02856 0.000001000.00000 82 D8 0.02561 0.01031 0.000001000.00000 83 D9 0.01431 0.01127 0.000001000.00000 84 D10 -0.14593 -0.06763 0.000001000.00000 85 D11 -0.18966 -0.08017 0.000001000.00000 86 D12 0.06519 0.01722 0.000001000.00000 87 D13 0.02146 0.00468 0.000001000.00000 88 D14 -0.06183 -0.03833 0.000001000.00000 89 D15 -0.10556 -0.05087 0.000001000.00000 90 D16 -0.08795 0.03284 0.000001000.00000 91 D17 -0.08391 0.04243 0.000001000.00000 92 D18 -0.08371 0.03688 0.000001000.00000 93 D19 -0.07107 0.05877 0.000001000.00000 94 D20 -0.06702 0.06835 0.000001000.00000 95 D21 -0.06683 0.06280 0.000001000.00000 96 D22 -0.08446 0.03397 0.000001000.00000 97 D23 -0.08041 0.04355 0.000001000.00000 98 D24 -0.08022 0.03800 0.000001000.00000 99 D25 -0.01740 0.02397 0.000001000.00000 100 D26 -0.05780 -0.02149 0.000001000.00000 101 D27 -0.07718 -0.01854 0.000001000.00000 102 D28 -0.00874 0.03464 0.000001000.00000 103 D29 -0.04914 -0.01082 0.000001000.00000 104 D30 -0.06852 -0.00787 0.000001000.00000 105 D31 -0.00149 0.03105 0.000001000.00000 106 D32 -0.04189 -0.01441 0.000001000.00000 107 D33 -0.06126 -0.01147 0.000001000.00000 108 D34 -0.08974 -0.08155 0.000001000.00000 109 D35 0.07425 -0.01483 0.000001000.00000 110 D36 -0.00075 -0.04570 0.000001000.00000 111 D37 -0.07873 -0.04701 0.000001000.00000 112 D38 0.08526 0.01971 0.000001000.00000 113 D39 0.01025 -0.01116 0.000001000.00000 114 D40 -0.06028 -0.04204 0.000001000.00000 115 D41 0.10371 0.02468 0.000001000.00000 116 D42 0.02870 -0.00619 0.000001000.00000 117 D43 0.09962 0.08127 0.000001000.00000 118 D44 0.14388 0.10376 0.000001000.00000 119 D45 -0.04483 0.02867 0.000001000.00000 120 D46 -0.00058 0.05116 0.000001000.00000 121 D47 -0.00555 0.04391 0.000001000.00000 122 D48 0.03870 0.06641 0.000001000.00000 123 D49 -0.10792 0.06346 0.000001000.00000 124 D50 -0.06688 0.06042 0.000001000.00000 125 D51 -0.10392 0.05699 0.000001000.00000 126 D52 -0.11264 0.04200 0.000001000.00000 127 D53 -0.07161 0.03896 0.000001000.00000 128 D54 -0.10865 0.03553 0.000001000.00000 129 D55 -0.13507 0.03264 0.000001000.00000 130 D56 -0.09404 0.02960 0.000001000.00000 131 D57 -0.13108 0.02617 0.000001000.00000 132 D58 0.05018 0.01260 0.000001000.00000 133 D59 0.09314 0.02242 0.000001000.00000 134 D60 0.00624 -0.00464 0.000001000.00000 135 D61 0.04920 0.00518 0.000001000.00000 136 D62 0.06029 0.00394 0.000001000.00000 137 D63 0.03824 -0.01907 0.000001000.00000 138 D64 -0.03148 -0.05129 0.000001000.00000 139 D65 -0.03465 -0.02548 0.000001000.00000 140 D66 -0.13509 -0.10461 0.000001000.00000 141 D67 -0.00146 -0.02169 0.000001000.00000 142 D68 -0.00463 0.00412 0.000001000.00000 143 D69 -0.10507 -0.07501 0.000001000.00000 144 D70 -0.06704 0.02543 0.000001000.00000 145 D71 -0.07814 0.01829 0.000001000.00000 146 D72 0.05211 -0.00061 0.000001000.00000 147 D73 0.05015 -0.04357 0.000001000.00000 148 D74 0.19184 0.04936 0.000001000.00000 149 D75 0.06273 0.00830 0.000001000.00000 150 D76 0.06077 -0.03467 0.000001000.00000 151 D77 0.20246 0.05827 0.000001000.00000 152 D78 -0.00267 0.00248 0.000001000.00000 153 D79 -0.05432 -0.00113 0.000001000.00000 154 D80 0.07293 0.09237 0.000001000.00000 155 D81 0.03996 0.04425 0.000001000.00000 156 D82 -0.01169 0.04064 0.000001000.00000 157 D83 0.11556 0.13415 0.000001000.00000 158 D84 -0.08549 -0.03842 0.000001000.00000 159 D85 -0.13714 -0.04203 0.000001000.00000 160 D86 -0.00989 0.05147 0.000001000.00000 RFO step: Lambda0=2.537640281D-07 Lambda=-1.78836436D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07623340 RMS(Int)= 0.00237309 Iteration 2 RMS(Cart)= 0.00273523 RMS(Int)= 0.00120409 Iteration 3 RMS(Cart)= 0.00000401 RMS(Int)= 0.00120409 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83170 0.00215 0.00000 0.00222 0.00148 2.83318 R2 2.61850 0.00492 0.00000 0.02354 0.02363 2.64213 R3 2.07847 0.00049 0.00000 -0.00015 -0.00015 2.07832 R4 4.22273 -0.00318 0.00000 -0.11149 -0.11154 4.11118 R5 2.88292 0.00450 0.00000 0.01069 0.01076 2.89368 R6 2.13195 0.00062 0.00000 0.00433 0.00433 2.13628 R7 2.10825 0.00075 0.00000 0.00496 0.00496 2.11320 R8 2.81747 0.00279 0.00000 0.01101 0.01165 2.82912 R9 2.12279 0.00115 0.00000 0.00569 0.00569 2.12848 R10 2.11188 0.00088 0.00000 0.00504 0.00504 2.11691 R11 2.61279 0.00985 0.00000 0.04392 0.04376 2.65654 R12 2.08322 0.00187 0.00000 0.00201 0.00201 2.08524 R13 4.24946 -0.00126 0.00000 -0.02906 -0.02906 4.22041 R14 2.64456 0.00862 0.00000 0.02207 0.02203 2.66659 R15 2.07611 0.00208 0.00000 0.00810 0.00810 2.08420 R16 2.07454 0.00085 0.00000 0.00469 0.00469 2.07922 R17 2.65736 0.00425 0.00000 0.01599 0.01582 2.67317 R18 2.82181 0.00547 0.00000 0.02530 0.02517 2.84697 R19 2.29717 0.00980 0.00000 0.01912 0.01912 2.31629 R20 2.66746 0.00463 0.00000 0.01986 0.01997 2.68744 R21 2.78822 0.00596 0.00000 0.02936 0.02954 2.81776 R22 2.29832 0.00918 0.00000 0.01809 0.01809 2.31641 R23 2.65041 0.00201 0.00000 0.00460 0.00482 2.65523 R24 2.06811 -0.00027 0.00000 -0.00619 -0.00619 2.06193 R25 2.06998 0.00014 0.00000 -0.00139 -0.00139 2.06858 A1 2.01348 0.00217 0.00000 0.02328 0.02162 2.03510 A2 2.00963 0.00096 0.00000 0.01577 0.01421 2.02383 A3 1.91394 -0.00209 0.00000 -0.02204 -0.02192 1.89202 A4 2.12520 -0.00015 0.00000 0.01485 0.01247 2.13767 A5 1.56885 -0.00250 0.00000 -0.04042 -0.04051 1.52835 A6 1.72526 -0.00103 0.00000 -0.03611 -0.03509 1.69017 A7 1.98417 0.00165 0.00000 0.01704 0.01598 2.00015 A8 1.81932 -0.00035 0.00000 0.00463 0.00382 1.82314 A9 1.95465 -0.00060 0.00000 -0.00372 -0.00297 1.95168 A10 1.85872 0.00093 0.00000 0.02872 0.02882 1.88754 A11 1.94221 -0.00063 0.00000 -0.01424 -0.01404 1.92818 A12 1.89596 -0.00102 0.00000 -0.03199 -0.03195 1.86401 A13 1.92724 0.00115 0.00000 0.02169 0.02175 1.94899 A14 1.89067 0.00124 0.00000 0.02250 0.02109 1.91177 A15 1.93244 -0.00077 0.00000 -0.00876 -0.00835 1.92409 A16 1.88158 0.00032 0.00000 0.02225 0.02168 1.90326 A17 1.94618 -0.00031 0.00000 -0.01064 -0.01110 1.93508 A18 1.88362 -0.00161 0.00000 -0.04678 -0.04646 1.83716 A19 2.09371 0.00067 0.00000 0.00636 0.00472 2.09843 A20 2.05184 0.00032 0.00000 0.00288 0.00018 2.05201 A21 1.52923 -0.00070 0.00000 0.01060 0.01014 1.53937 A22 2.00517 0.00223 0.00000 0.06391 0.05841 2.06358 A23 1.81205 -0.00350 0.00000 -0.07662 -0.07660 1.73545 A24 1.85764 -0.00188 0.00000 -0.07454 -0.07273 1.78491 A25 2.07945 -0.00131 0.00000 0.00158 0.00099 2.08044 A26 2.09739 0.00118 0.00000 -0.00136 -0.00095 2.09645 A27 2.09549 0.00003 0.00000 -0.00154 -0.00153 2.09396 A28 2.02232 0.00025 0.00000 0.01862 0.01840 2.04072 A29 2.13824 -0.00018 0.00000 -0.01743 -0.01753 2.12071 A30 2.11836 -0.00016 0.00000 -0.00337 -0.00342 2.11494 A31 1.89824 -0.00083 0.00000 -0.00118 -0.00140 1.89683 A32 2.02470 0.00148 0.00000 0.00577 0.00586 2.03057 A33 2.36010 -0.00065 0.00000 -0.00445 -0.00435 2.35575 A34 1.88077 0.00079 0.00000 0.00262 0.00248 1.88325 A35 1.88905 -0.00096 0.00000 -0.00159 -0.00138 1.88767 A36 2.02254 0.00106 0.00000 -0.00034 -0.00047 2.02207 A37 2.37106 -0.00012 0.00000 0.00224 0.00211 2.37318 A38 1.62237 -0.00259 0.00000 -0.05252 -0.05150 1.57087 A39 1.81093 0.00176 0.00000 0.01937 0.01861 1.82954 A40 1.82810 -0.00358 0.00000 -0.07767 -0.07792 1.75018 A41 1.89012 0.00039 0.00000 -0.00058 -0.00122 1.88890 A42 2.13419 0.00086 0.00000 0.00700 0.00112 2.13531 A43 2.08229 0.00159 0.00000 0.06209 0.06175 2.14404 A44 2.05676 -0.00324 0.00000 -0.06671 -0.06728 1.98947 A45 1.77867 0.00189 0.00000 0.03541 0.03545 1.81411 A46 1.56031 -0.00360 0.00000 -0.07671 -0.07601 1.48430 A47 1.84584 0.00073 0.00000 0.00691 0.00708 1.85292 A48 2.03215 0.00194 0.00000 0.02997 0.02417 2.05632 A49 2.16868 0.00084 0.00000 0.04320 0.04199 2.21067 D1 -0.87714 0.00345 0.00000 0.08549 0.08594 -0.79120 D2 1.13951 0.00517 0.00000 0.13104 0.13144 1.27095 D3 -3.09718 0.00346 0.00000 0.09397 0.09446 -3.00272 D4 2.78794 -0.00175 0.00000 -0.01416 -0.01431 2.77363 D5 -1.47859 -0.00004 0.00000 0.03140 0.03119 -1.44740 D6 0.56790 -0.00175 0.00000 -0.00567 -0.00580 0.56211 D7 0.86154 0.00030 0.00000 0.03568 0.03496 0.89649 D8 2.87819 0.00201 0.00000 0.08124 0.08046 2.95864 D9 -1.35851 0.00030 0.00000 0.04417 0.04347 -1.31503 D10 0.68730 -0.00367 0.00000 -0.05013 -0.04996 0.63734 D11 -2.55225 -0.00477 0.00000 -0.07515 -0.07582 -2.62807 D12 -3.01557 0.00234 0.00000 0.05728 0.05822 -2.95735 D13 0.02807 0.00125 0.00000 0.03226 0.03235 0.06042 D14 -1.26404 -0.00046 0.00000 -0.00915 -0.00800 -1.27204 D15 1.77959 -0.00155 0.00000 -0.03417 -0.03387 1.74573 D16 -2.50675 -0.00149 0.00000 -0.04446 -0.04234 -2.54908 D17 -0.49664 -0.00086 0.00000 -0.04390 -0.04331 -0.53996 D18 1.68443 -0.00064 0.00000 -0.01377 -0.01508 1.66935 D19 -0.46448 -0.00053 0.00000 -0.03952 -0.03780 -0.50228 D20 1.54562 0.00010 0.00000 -0.03896 -0.03878 1.50685 D21 -2.55649 0.00032 0.00000 -0.00883 -0.01055 -2.56704 D22 1.66784 -0.00124 0.00000 -0.03526 -0.03335 1.63449 D23 -2.60524 -0.00061 0.00000 -0.03469 -0.03432 -2.63957 D24 -0.42417 -0.00039 0.00000 -0.00457 -0.00610 -0.43026 D25 0.29743 -0.00116 0.00000 -0.04087 -0.04165 0.25578 D26 2.35422 0.00063 0.00000 0.01186 0.01175 2.36597 D27 -1.86671 -0.00103 0.00000 -0.03642 -0.03683 -1.90354 D28 -1.69587 -0.00217 0.00000 -0.07301 -0.07369 -1.76955 D29 0.36093 -0.00038 0.00000 -0.02027 -0.02028 0.34065 D30 2.42318 -0.00204 0.00000 -0.06855 -0.06887 2.35432 D31 2.52393 -0.00115 0.00000 -0.04399 -0.04458 2.47935 D32 -1.70246 0.00063 0.00000 0.00874 0.00882 -1.69364 D33 0.35979 -0.00102 0.00000 -0.03954 -0.03976 0.32003 D34 0.43903 -0.00189 0.00000 -0.02867 -0.02879 0.41024 D35 3.02354 0.00497 0.00000 0.13182 0.13065 -3.12899 D36 -1.38655 0.00250 0.00000 0.05327 0.05366 -1.33289 D37 -1.62334 -0.00423 0.00000 -0.08127 -0.08156 -1.70490 D38 0.96117 0.00263 0.00000 0.07922 0.07788 1.03905 D39 2.83426 0.00016 0.00000 0.00066 0.00089 2.83515 D40 2.59523 -0.00228 0.00000 -0.03187 -0.03189 2.56334 D41 -1.10344 0.00458 0.00000 0.12862 0.12755 -0.97589 D42 0.76965 0.00211 0.00000 0.05007 0.05056 0.82021 D43 -0.68142 0.00349 0.00000 0.07246 0.07275 -0.60867 D44 2.61782 0.00430 0.00000 0.08217 0.08325 2.70107 D45 3.00315 -0.00263 0.00000 -0.06604 -0.07001 2.93314 D46 0.01922 -0.00182 0.00000 -0.05633 -0.05951 -0.04029 D47 0.98194 0.00076 0.00000 0.04091 0.04017 1.02212 D48 -2.00199 0.00157 0.00000 0.05062 0.05067 -1.95132 D49 -2.71946 -0.00307 0.00000 -0.08730 -0.08820 -2.80766 D50 1.64998 -0.00301 0.00000 -0.07482 -0.07474 1.57524 D51 -0.54634 -0.00395 0.00000 -0.11741 -0.11563 -0.66197 D52 1.46412 -0.00325 0.00000 -0.08931 -0.08925 1.37486 D53 -0.44963 -0.00318 0.00000 -0.07684 -0.07579 -0.52542 D54 -2.64595 -0.00413 0.00000 -0.11943 -0.11668 -2.76263 D55 -0.65873 -0.00317 0.00000 -0.08918 -0.09215 -0.75088 D56 -2.57248 -0.00310 0.00000 -0.07671 -0.07869 -2.65117 D57 1.51438 -0.00405 0.00000 -0.11930 -0.11958 1.39480 D58 0.08029 0.00003 0.00000 -0.02263 -0.02345 0.05685 D59 -2.96455 0.00112 0.00000 0.00295 0.00319 -2.96136 D60 3.06441 -0.00067 0.00000 -0.03231 -0.03388 3.03053 D61 0.01956 0.00041 0.00000 -0.00673 -0.00724 0.01233 D62 -0.19200 0.00074 0.00000 0.02484 0.02465 -0.16735 D63 2.93417 0.00084 0.00000 0.03264 0.03218 2.96635 D64 2.15664 0.00075 0.00000 -0.01929 -0.01981 2.13682 D65 0.18350 -0.00039 0.00000 -0.03289 -0.03286 0.15065 D66 -2.30375 -0.00474 0.00000 -0.14247 -0.14358 -2.44733 D67 -0.96527 0.00060 0.00000 -0.02940 -0.02950 -0.99477 D68 -2.93840 -0.00055 0.00000 -0.04299 -0.04255 -2.98095 D69 0.85753 -0.00489 0.00000 -0.15257 -0.15327 0.70426 D70 0.12757 -0.00071 0.00000 -0.00673 -0.00664 0.12093 D71 -2.98458 -0.00039 0.00000 -0.01527 -0.01535 -2.99993 D72 -1.85313 -0.00046 0.00000 -0.01597 -0.01590 -1.86903 D73 -0.01113 0.00055 0.00000 -0.01424 -0.01433 -0.02546 D74 2.51872 0.00544 0.00000 0.11262 0.11181 2.63052 D75 1.25042 -0.00085 0.00000 -0.00503 -0.00470 1.24572 D76 3.09242 0.00015 0.00000 -0.00330 -0.00314 3.08929 D77 -0.66091 0.00505 0.00000 0.12356 0.12300 -0.53791 D78 -0.55364 0.00023 0.00000 0.03285 0.03414 -0.51950 D79 1.60612 -0.00219 0.00000 -0.02241 -0.02186 1.58426 D80 -2.25548 0.00311 0.00000 0.09015 0.09131 -2.16417 D81 -2.26172 0.00231 0.00000 0.08332 0.08408 -2.17764 D82 -0.10197 -0.00012 0.00000 0.02806 0.02808 -0.07388 D83 2.31962 0.00519 0.00000 0.14062 0.14125 2.46087 D84 1.47040 -0.00214 0.00000 -0.01750 -0.01789 1.45252 D85 -2.65303 -0.00456 0.00000 -0.07276 -0.07388 -2.72691 D86 -0.23144 0.00075 0.00000 0.03980 0.03928 -0.19216 Item Value Threshold Converged? Maximum Force 0.009852 0.000450 NO RMS Force 0.002749 0.000300 NO Maximum Displacement 0.287153 0.001800 NO RMS Displacement 0.076615 0.001200 NO Predicted change in Energy=-1.293370D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.493776 -0.703929 -1.601780 2 6 0 -3.105515 -1.256476 -1.478568 3 6 0 -2.025563 -0.209077 -1.193172 4 6 0 -2.620237 1.091800 -0.751126 5 6 0 -3.901577 1.124431 -0.173783 6 6 0 -4.886544 0.224165 -0.632654 7 1 0 -1.334897 -0.589688 -0.388956 8 1 0 -3.158409 -1.957864 -0.593572 9 1 0 -2.824529 -1.876329 -2.365886 10 1 0 -5.215177 -1.331469 -2.145222 11 1 0 -1.927038 1.921551 -0.530640 12 1 0 -4.179581 1.943556 0.510444 13 1 0 -5.939063 0.328329 -0.329396 14 1 0 -1.376975 -0.065404 -2.095164 15 6 0 -5.419846 2.051219 -2.705972 16 8 0 -4.693717 3.258402 -2.577563 17 6 0 -3.308326 2.937239 -2.576659 18 6 0 -3.168034 1.484164 -2.880396 19 6 0 -4.454983 0.939533 -3.026743 20 1 0 -2.291482 1.075330 -3.385436 21 1 0 -4.767111 0.187428 -3.758292 22 8 0 -6.631212 2.124190 -2.533713 23 8 0 -2.545565 3.861096 -2.317336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499252 0.000000 3 C 2.550277 1.531270 0.000000 4 C 2.731008 2.505807 1.497106 0.000000 5 C 2.394322 2.829292 2.517306 1.405782 0.000000 6 C 1.398153 2.465752 2.947387 2.429604 1.411100 7 H 3.385633 2.183334 1.126343 2.147247 3.093921 8 H 2.090943 1.130470 2.168205 3.100791 3.198290 9 H 2.178248 1.118260 2.189368 3.385111 3.869097 10 H 1.099798 2.213759 3.512805 3.814375 3.412267 11 H 3.824739 3.519549 2.233435 1.103460 2.159063 12 H 3.401380 3.917906 3.489403 2.179128 1.102913 13 H 2.184806 3.444009 4.043562 3.431523 2.193022 14 H 3.219564 2.187851 1.120222 2.165932 3.388367 15 C 3.109290 4.219419 4.349558 3.546790 3.094521 16 O 4.085608 4.910631 4.589008 3.511318 3.310510 17 C 3.951428 4.339836 3.668626 2.685457 3.067903 18 C 2.860105 3.078983 2.649345 2.233343 2.827233 19 C 2.175544 3.006720 3.253208 2.927100 2.912014 20 H 3.346235 3.120275 2.554689 2.654796 3.592984 21 H 2.349420 3.169054 3.775333 3.803947 3.804712 22 O 3.665432 4.997276 5.334153 4.509032 3.744289 23 O 5.014679 5.215996 4.254463 3.182387 3.731344 6 7 8 9 10 6 C 0.000000 7 H 3.651841 0.000000 8 H 2.783743 2.288880 0.000000 9 H 3.415857 2.789750 1.805332 0.000000 10 H 2.194507 4.323343 2.651469 2.461862 0.000000 11 H 3.413240 2.583994 4.070638 4.312483 4.899069 12 H 2.182379 3.913882 4.181234 4.970006 4.341753 13 H 1.100278 4.695173 3.609502 4.325290 2.564404 14 H 3.813117 1.785439 3.001615 2.334128 4.041934 15 C 2.814460 5.387927 5.064492 4.719848 3.434954 16 O 3.609217 5.556930 5.788162 5.468468 4.639586 17 C 3.691977 4.595615 5.283667 4.842408 4.695113 18 C 3.097292 3.724047 4.132458 3.416962 3.557958 19 C 2.535677 4.362496 3.999541 3.320270 2.551945 20 H 3.877711 3.558966 4.212640 3.167951 3.984822 21 H 3.128135 4.872005 4.147970 3.157771 2.260488 22 O 3.204370 6.325826 5.699796 5.524777 3.754685 23 O 4.641725 4.999384 6.099773 5.744408 5.841163 11 12 13 14 15 11 H 0.000000 12 H 2.481590 0.000000 13 H 4.321481 2.531811 0.000000 14 H 2.588106 4.322003 4.907710 0.000000 15 C 4.116867 3.448939 2.980948 4.604127 0.000000 16 O 3.692097 3.395430 3.897495 4.720294 1.414582 17 C 2.669415 3.358079 4.333287 3.602474 2.293527 18 C 2.693090 3.568201 3.939817 2.495124 2.328654 19 C 3.685837 3.687222 3.138749 3.369254 1.506553 20 H 2.999795 4.415497 4.816871 1.949974 3.346743 21 H 4.635832 4.653094 3.626383 3.784566 2.237668 22 O 5.116896 3.912802 2.926295 5.709085 1.225727 23 O 2.708633 3.787256 5.286604 4.102726 3.418798 16 17 18 19 20 16 O 0.000000 17 C 1.422130 0.000000 18 C 2.359521 1.491095 0.000000 19 C 2.374008 2.346961 1.405090 0.000000 20 H 3.345025 2.270417 1.091125 2.197234 0.000000 21 H 3.290956 3.329530 2.238140 1.094646 2.656338 22 O 2.245495 3.421178 3.538845 2.526354 4.545194 23 O 2.246223 1.225792 2.520776 3.561554 2.994309 21 22 23 21 H 0.000000 22 O 2.953898 0.000000 23 O 4.528516 4.444792 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 -1.604074 1.296235 -0.253751 2 6 0 -2.615433 0.235373 -0.569161 3 6 0 -2.194852 -1.183440 -0.175628 4 6 0 -1.020967 -1.174369 0.753477 5 6 0 -0.748718 -0.040717 1.538930 6 6 0 -1.013253 1.241403 1.012249 7 1 0 -3.056985 -1.706261 0.326404 8 1 0 -3.521319 0.517354 0.045509 9 1 0 -2.930116 0.266781 -1.641771 10 1 0 -1.695624 2.232972 -0.822695 11 1 0 -0.628484 -2.149187 1.090096 12 1 0 -0.189833 -0.143588 2.484172 13 1 0 -0.661210 2.150495 1.522375 14 1 0 -1.974625 -1.790380 -1.091063 15 6 0 1.499681 1.110852 -0.248428 16 8 0 2.239645 -0.038851 0.114444 17 6 0 1.473174 -1.182512 -0.241949 18 6 0 0.278348 -0.721520 -1.005651 19 6 0 0.314854 0.681434 -1.073950 20 1 0 -0.201992 -1.338741 -1.766484 21 1 0 0.039112 1.301390 -1.932944 22 8 0 1.928035 2.184464 0.159343 23 8 0 1.908383 -2.260269 0.147409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2611476 0.8495871 0.6387938 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1519203824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999684 -0.015788 -0.015607 0.011830 Ang= -2.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.347690301905E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9993 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 0.001079192 0.002290275 0.015536822 2 6 0.000018893 0.005469651 -0.000976388 3 6 -0.009500267 0.000754088 0.001311906 4 6 -0.014434131 -0.010220329 0.012413355 5 6 0.012021434 -0.003776735 -0.008245414 6 6 0.011199581 -0.000606038 -0.000703541 7 1 -0.002831191 0.000431545 0.000841755 8 1 0.001342478 -0.000584595 -0.001899927 9 1 -0.000455639 0.002032542 -0.001779039 10 1 -0.001427549 0.000520982 0.001572583 11 1 0.000657297 -0.001454246 -0.004065935 12 1 0.000021894 -0.001143601 -0.002458776 13 1 0.000869837 0.002136814 -0.001639761 14 1 0.001763926 -0.000598261 0.000326684 15 6 -0.002527153 0.001933974 0.003590290 16 8 0.002876907 -0.009961331 0.004204553 17 6 -0.003228494 0.001165966 0.001453504 18 6 -0.011295833 0.011365006 -0.006256793 19 6 0.003270900 0.010404245 -0.010513168 20 1 0.003639458 0.002567091 0.004992055 21 1 0.001365343 -0.002070842 0.001974310 22 8 0.013921693 -0.000463114 -0.004696229 23 8 -0.008348576 -0.010193087 -0.004982847 ------------------------------------------------------------------- Cartesian Forces: Max 0.015536822 RMS 0.005913543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019000283 RMS 0.003372650 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 --- -0.10734 -0.00219 0.00427 0.00536 0.00880 Eigenvalues --- 0.01092 0.01651 0.01782 0.01977 0.02215 Eigenvalues --- 0.02294 0.03186 0.03445 0.03486 0.03530 Eigenvalues --- 0.04448 0.04839 0.05019 0.05765 0.06664 Eigenvalues --- 0.06806 0.07269 0.07829 0.08021 0.08311 Eigenvalues --- 0.08653 0.08872 0.09257 0.09940 0.10833 Eigenvalues --- 0.11455 0.12437 0.14265 0.14789 0.15790 Eigenvalues --- 0.16088 0.19844 0.21763 0.24352 0.24698 Eigenvalues --- 0.25002 0.25710 0.27697 0.28943 0.30588 Eigenvalues --- 0.34403 0.35109 0.36077 0.37092 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37249 Eigenvalues --- 0.37260 0.37265 0.37601 0.38336 0.40158 Eigenvalues --- 0.52844 0.80211 0.822571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 D83 R11 R23 1 0.58647 0.58288 0.16032 -0.14313 -0.13992 R2 D66 R14 D44 D80 1 -0.13864 -0.13309 0.12281 0.11611 0.10895 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.05810 -0.05385 0.01159 -0.10734 2 R2 0.13911 -0.13864 -0.00984 -0.00219 3 R3 0.01291 -0.00524 0.00241 0.00427 4 R4 -0.40469 0.58647 -0.00225 0.00536 5 R5 -0.01075 -0.01518 0.00358 0.00880 6 R6 0.02621 0.00151 -0.00156 0.01092 7 R7 0.02092 0.00196 -0.00060 0.01651 8 R8 0.02563 -0.02181 0.00057 0.01782 9 R9 0.02442 0.00090 0.00225 0.01977 10 R10 0.02177 0.00547 -0.00283 0.02215 11 R11 0.06473 -0.14313 -0.00038 0.02294 12 R12 0.01450 -0.00118 -0.00354 0.03186 13 R13 -0.35867 0.58288 0.00024 0.03445 14 R14 -0.13324 0.12281 -0.00127 0.03486 15 R15 0.01426 0.00065 -0.00076 0.03530 16 R16 0.01312 -0.00241 0.00130 0.04448 17 R17 -0.01238 -0.00124 -0.00077 0.04839 18 R18 -0.02430 0.00098 -0.00028 0.05019 19 R19 -0.01416 0.00147 0.00170 0.05765 20 R20 0.01118 -0.00103 0.00053 0.06664 21 R21 -0.01104 0.00242 -0.00131 0.06806 22 R22 -0.01413 0.00072 -0.00207 0.07269 23 R23 0.13146 -0.13992 -0.00026 0.07829 24 R24 0.00916 -0.00594 -0.00330 0.08021 25 R25 0.01068 -0.01078 -0.00057 0.08311 26 A1 0.04029 0.03507 0.00092 0.08653 27 A2 0.02578 0.01847 0.00400 0.08872 28 A3 -0.03122 -0.01971 0.00249 0.09257 29 A4 -0.00332 -0.01560 -0.00046 0.09940 30 A5 -0.07514 -0.03155 0.00120 0.10833 31 A6 -0.03846 -0.03771 -0.00052 0.11455 32 A7 -0.00892 0.00045 0.00170 0.12437 33 A8 0.00470 -0.00003 -0.00023 0.14265 34 A9 0.00175 -0.00334 0.00175 0.14789 35 A10 -0.00244 -0.00882 -0.00032 0.15790 36 A11 0.01829 0.01320 0.00115 0.16088 37 A12 -0.01542 -0.00304 -0.00049 0.19844 38 A13 0.03737 0.02108 -0.00239 0.21763 39 A14 0.00160 -0.01653 0.00034 0.24352 40 A15 -0.01637 0.01166 -0.00101 0.24698 41 A16 -0.02879 -0.03138 0.00008 0.25002 42 A17 0.01620 0.01457 -0.00228 0.25710 43 A18 -0.01352 -0.00194 -0.00188 0.27697 44 A19 0.01175 0.02618 -0.00665 0.28943 45 A20 -0.01021 -0.02304 -0.00508 0.30588 46 A21 -0.04643 -0.02379 -0.01227 0.34403 47 A22 0.04592 0.02745 -0.00366 0.35109 48 A23 -0.04067 -0.02966 -0.01218 0.36077 49 A24 -0.03669 -0.02543 -0.00054 0.37092 50 A25 -0.01310 -0.01273 -0.00021 0.37229 51 A26 0.00593 0.03264 0.00005 0.37230 52 A27 0.00288 -0.02298 -0.00008 0.37230 53 A28 0.04530 0.02279 -0.00041 0.37230 54 A29 -0.02510 0.00745 -0.00015 0.37231 55 A30 -0.02408 -0.03186 -0.00041 0.37249 56 A31 -0.01576 -0.01167 -0.00035 0.37260 57 A32 -0.02912 0.00106 -0.00309 0.37265 58 A33 0.04470 0.01041 0.00651 0.37601 59 A34 0.04635 -0.02010 0.00172 0.38336 60 A35 -0.00160 -0.00699 0.00626 0.40158 61 A36 -0.03934 -0.00046 -0.02454 0.52844 62 A37 0.04132 0.00765 0.00020 0.80211 63 A38 -0.01113 -0.04077 -0.01958 0.82257 64 A39 0.02557 -0.03173 0.000001000.00000 65 A40 -0.10715 -0.03480 0.000001000.00000 66 A41 -0.03223 0.01502 0.000001000.00000 67 A42 0.01445 0.00229 0.000001000.00000 68 A43 0.06641 0.03547 0.000001000.00000 69 A44 -0.07931 -0.00870 0.000001000.00000 70 A45 0.03284 -0.03185 0.000001000.00000 71 A46 -0.05120 -0.06414 0.000001000.00000 72 A47 0.01250 0.02597 0.000001000.00000 73 A48 0.03432 0.02016 0.000001000.00000 74 A49 0.00987 0.01841 0.000001000.00000 75 D1 0.13219 0.07167 0.000001000.00000 76 D2 0.12750 0.06110 0.000001000.00000 77 D3 0.11284 0.05593 0.000001000.00000 78 D4 -0.01120 -0.01151 0.000001000.00000 79 D5 -0.01589 -0.02209 0.000001000.00000 80 D6 -0.03055 -0.02726 0.000001000.00000 81 D7 0.04200 0.03736 0.000001000.00000 82 D8 0.03731 0.02678 0.000001000.00000 83 D9 0.02265 0.02162 0.000001000.00000 84 D10 -0.12286 -0.07481 0.000001000.00000 85 D11 -0.15943 -0.09175 0.000001000.00000 86 D12 0.03927 0.02432 0.000001000.00000 87 D13 0.00269 0.00737 0.000001000.00000 88 D14 -0.05422 -0.04093 0.000001000.00000 89 D15 -0.09079 -0.05788 0.000001000.00000 90 D16 -0.09682 0.02241 0.000001000.00000 91 D17 -0.10019 0.02993 0.000001000.00000 92 D18 -0.10002 0.03082 0.000001000.00000 93 D19 -0.08441 0.04606 0.000001000.00000 94 D20 -0.08779 0.05358 0.000001000.00000 95 D21 -0.08761 0.05447 0.000001000.00000 96 D22 -0.09740 0.02574 0.000001000.00000 97 D23 -0.10077 0.03326 0.000001000.00000 98 D24 -0.10060 0.03415 0.000001000.00000 99 D25 -0.02380 0.01425 0.000001000.00000 100 D26 -0.03460 -0.02265 0.000001000.00000 101 D27 -0.05929 -0.02790 0.000001000.00000 102 D28 -0.02278 0.01993 0.000001000.00000 103 D29 -0.03358 -0.01697 0.000001000.00000 104 D30 -0.05828 -0.02222 0.000001000.00000 105 D31 -0.01295 0.02141 0.000001000.00000 106 D32 -0.02374 -0.01549 0.000001000.00000 107 D33 -0.04844 -0.02074 0.000001000.00000 108 D34 -0.05488 -0.08549 0.000001000.00000 109 D35 0.08561 0.00437 0.000001000.00000 110 D36 0.01867 -0.03899 0.000001000.00000 111 D37 -0.06156 -0.05721 0.000001000.00000 112 D38 0.07892 0.03265 0.000001000.00000 113 D39 0.01198 -0.01071 0.000001000.00000 114 D40 -0.03745 -0.04468 0.000001000.00000 115 D41 0.10303 0.04519 0.000001000.00000 116 D42 0.03609 0.00183 0.000001000.00000 117 D43 0.06159 0.09316 0.000001000.00000 118 D44 0.09025 0.11611 0.000001000.00000 119 D45 -0.06722 0.01398 0.000001000.00000 120 D46 -0.03856 0.03693 0.000001000.00000 121 D47 -0.01474 0.05289 0.000001000.00000 122 D48 0.01392 0.07584 0.000001000.00000 123 D49 -0.12933 0.04479 0.000001000.00000 124 D50 -0.09506 0.04348 0.000001000.00000 125 D51 -0.12955 0.03423 0.000001000.00000 126 D52 -0.13070 0.02415 0.000001000.00000 127 D53 -0.09643 0.02283 0.000001000.00000 128 D54 -0.13091 0.01359 0.000001000.00000 129 D55 -0.15337 0.01367 0.000001000.00000 130 D56 -0.11910 0.01236 0.000001000.00000 131 D57 -0.15359 0.00311 0.000001000.00000 132 D58 0.05080 0.00441 0.000001000.00000 133 D59 0.08734 0.01834 0.000001000.00000 134 D60 0.02248 -0.01305 0.000001000.00000 135 D61 0.05902 0.00088 0.000001000.00000 136 D62 0.05854 0.00763 0.000001000.00000 137 D63 0.03889 -0.01328 0.000001000.00000 138 D64 -0.01275 -0.05864 0.000001000.00000 139 D65 -0.01944 -0.03163 0.000001000.00000 140 D66 -0.10541 -0.13309 0.000001000.00000 141 D67 0.01272 -0.03205 0.000001000.00000 142 D68 0.00604 -0.00504 0.000001000.00000 143 D69 -0.07993 -0.10650 0.000001000.00000 144 D70 -0.07677 0.02363 0.000001000.00000 145 D71 -0.09237 0.01570 0.000001000.00000 146 D72 0.04832 0.00017 0.000001000.00000 147 D73 0.06857 -0.04593 0.000001000.00000 148 D74 0.18122 0.06773 0.000001000.00000 149 D75 0.06686 0.01023 0.000001000.00000 150 D76 0.08711 -0.03587 0.000001000.00000 151 D77 0.19976 0.07779 0.000001000.00000 152 D78 0.02563 0.00788 0.000001000.00000 153 D79 -0.04302 -0.00547 0.000001000.00000 154 D80 0.06321 0.10895 0.000001000.00000 155 D81 0.03824 0.05926 0.000001000.00000 156 D82 -0.03041 0.04591 0.000001000.00000 157 D83 0.07582 0.16032 0.000001000.00000 158 D84 -0.05729 -0.04382 0.000001000.00000 159 D85 -0.12595 -0.05717 0.000001000.00000 160 D86 -0.01972 0.05725 0.000001000.00000 RFO step: Lambda0=1.237134800D-03 Lambda=-1.38090760D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.950 Iteration 1 RMS(Cart)= 0.10130193 RMS(Int)= 0.00563922 Iteration 2 RMS(Cart)= 0.00586734 RMS(Int)= 0.00113555 Iteration 3 RMS(Cart)= 0.00006664 RMS(Int)= 0.00113356 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00113356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83318 -0.00635 0.00000 -0.02674 -0.02711 2.80606 R2 2.64213 -0.00885 0.00000 0.01037 0.01110 2.65322 R3 2.07832 -0.00014 0.00000 0.00093 0.00093 2.07924 R4 4.11118 0.00460 0.00000 -0.13580 -0.13635 3.97483 R5 2.89368 -0.00842 0.00000 -0.04156 -0.04086 2.85282 R6 2.13628 -0.00119 0.00000 -0.00203 -0.00203 2.13425 R7 2.11320 0.00017 0.00000 0.00086 0.00086 2.11407 R8 2.82912 -0.00733 0.00000 -0.02910 -0.02807 2.80105 R9 2.12848 -0.00128 0.00000 0.00220 0.00220 2.13069 R10 2.11691 0.00068 0.00000 -0.00210 -0.00210 2.11481 R11 2.65654 -0.01900 0.00000 -0.04407 -0.04467 2.61187 R12 2.08524 -0.00149 0.00000 -0.00352 -0.00352 2.08171 R13 4.22041 0.00400 0.00000 -0.13659 -0.13696 4.08345 R14 2.66659 -0.00888 0.00000 -0.06852 -0.06842 2.59817 R15 2.08420 -0.00238 0.00000 -0.00765 -0.00765 2.07656 R16 2.07922 -0.00108 0.00000 -0.00227 -0.00227 2.07696 R17 2.67317 -0.01074 0.00000 -0.04939 -0.04884 2.62434 R18 2.84697 -0.00866 0.00000 -0.05229 -0.05285 2.79413 R19 2.31629 -0.01445 0.00000 -0.02719 -0.02719 2.28909 R20 2.68744 -0.00930 0.00000 -0.03892 -0.03801 2.64943 R21 2.81776 -0.00973 0.00000 -0.05555 -0.05551 2.76225 R22 2.31641 -0.01393 0.00000 -0.02656 -0.02656 2.28985 R23 2.65523 -0.00917 0.00000 0.02742 0.02624 2.68148 R24 2.06193 -0.00035 0.00000 -0.00085 -0.00085 2.06107 R25 2.06858 -0.00029 0.00000 0.00459 0.00459 2.07317 A1 2.03510 -0.00089 0.00000 0.01008 0.01010 2.04520 A2 2.02383 0.00023 0.00000 -0.00954 -0.00967 2.01416 A3 1.89202 -0.00042 0.00000 -0.03358 -0.03642 1.85560 A4 2.13767 0.00095 0.00000 0.01253 0.01236 2.15003 A5 1.52835 0.00085 0.00000 0.02911 0.02957 1.55791 A6 1.69017 -0.00099 0.00000 -0.02294 -0.02197 1.66820 A7 2.00015 -0.00116 0.00000 0.00132 -0.00196 1.99819 A8 1.82314 0.00101 0.00000 0.02191 0.02304 1.84618 A9 1.95168 -0.00014 0.00000 -0.01900 -0.01820 1.93348 A10 1.88754 -0.00104 0.00000 0.00079 0.00180 1.88935 A11 1.92818 0.00131 0.00000 -0.00312 -0.00251 1.92566 A12 1.86401 0.00001 0.00000 0.00026 -0.00008 1.86392 A13 1.94899 0.00010 0.00000 0.01223 0.01109 1.96008 A14 1.91177 -0.00077 0.00000 -0.00287 -0.00168 1.91008 A15 1.92409 0.00056 0.00000 -0.00448 -0.00497 1.91912 A16 1.90326 -0.00021 0.00000 -0.00303 -0.00298 1.90028 A17 1.93508 0.00002 0.00000 -0.00246 -0.00181 1.93327 A18 1.83716 0.00029 0.00000 -0.00022 -0.00042 1.83674 A19 2.09843 0.00056 0.00000 0.00157 0.00153 2.09995 A20 2.05201 -0.00035 0.00000 0.00378 0.00453 2.05655 A21 1.53937 0.00094 0.00000 0.06244 0.06171 1.60108 A22 2.06358 0.00004 0.00000 -0.00520 -0.00575 2.05783 A23 1.73545 0.00064 0.00000 -0.03076 -0.03217 1.70327 A24 1.78491 -0.00220 0.00000 -0.02968 -0.02874 1.75617 A25 2.08044 0.00220 0.00000 0.00651 0.00497 2.08541 A26 2.09645 -0.00096 0.00000 -0.01441 -0.01380 2.08264 A27 2.09396 -0.00128 0.00000 0.00490 0.00555 2.09951 A28 2.04072 0.00012 0.00000 0.00328 0.00299 2.04371 A29 2.12071 0.00072 0.00000 -0.00753 -0.00750 2.11321 A30 2.11494 -0.00091 0.00000 0.00086 0.00063 2.11557 A31 1.89683 0.00115 0.00000 0.01891 0.01538 1.91221 A32 2.03057 -0.00049 0.00000 -0.00832 -0.00968 2.02088 A33 2.35575 -0.00066 0.00000 -0.00962 -0.01101 2.34474 A34 1.88325 -0.00153 0.00000 0.00257 0.00226 1.88551 A35 1.88767 0.00198 0.00000 0.01691 0.01610 1.90377 A36 2.02207 -0.00075 0.00000 -0.01206 -0.01190 2.01017 A37 2.37318 -0.00125 0.00000 -0.00412 -0.00397 2.36920 A38 1.57087 0.00182 0.00000 0.00989 0.01370 1.58457 A39 1.82954 -0.00128 0.00000 0.02260 0.01877 1.84831 A40 1.75018 -0.00209 0.00000 -0.06574 -0.06560 1.68458 A41 1.88890 -0.00134 0.00000 -0.01407 -0.01561 1.87329 A42 2.13531 -0.00024 0.00000 0.00345 0.00306 2.13837 A43 2.14404 0.00237 0.00000 0.02978 0.03115 2.17519 A44 1.98947 -0.00198 0.00000 -0.05871 -0.05839 1.93108 A45 1.81411 -0.00040 0.00000 0.02980 0.02622 1.84033 A46 1.48430 0.00091 0.00000 0.00890 0.01106 1.49536 A47 1.85292 -0.00016 0.00000 -0.00685 -0.00579 1.84713 A48 2.05632 0.00001 0.00000 0.00627 0.00591 2.06222 A49 2.21067 0.00101 0.00000 0.01089 0.01025 2.22092 D1 -0.79120 0.00215 0.00000 0.08780 0.08777 -0.70343 D2 1.27095 0.00092 0.00000 0.10387 0.10429 1.37524 D3 -3.00272 0.00143 0.00000 0.10754 0.10828 -2.89445 D4 2.77363 0.00123 0.00000 0.05458 0.05412 2.82776 D5 -1.44740 0.00000 0.00000 0.07065 0.07064 -1.37676 D6 0.56211 0.00051 0.00000 0.07431 0.07463 0.63674 D7 0.89649 0.00258 0.00000 0.10805 0.10654 1.00303 D8 2.95864 0.00135 0.00000 0.12412 0.12306 3.08170 D9 -1.31503 0.00186 0.00000 0.12778 0.12705 -1.18799 D10 0.63734 -0.00073 0.00000 0.00792 0.00758 0.64492 D11 -2.62807 -0.00142 0.00000 -0.02266 -0.02342 -2.65149 D12 -2.95735 0.00002 0.00000 0.03769 0.03827 -2.91908 D13 0.06042 -0.00066 0.00000 0.00711 0.00727 0.06769 D14 -1.27204 -0.00058 0.00000 0.02939 0.03175 -1.24029 D15 1.74573 -0.00127 0.00000 -0.00119 0.00076 1.74648 D16 -2.54908 -0.00123 0.00000 -0.12885 -0.12673 -2.67582 D17 -0.53996 -0.00262 0.00000 -0.14727 -0.14639 -0.68635 D18 1.66935 -0.00138 0.00000 -0.13157 -0.13027 1.53908 D19 -0.50228 -0.00192 0.00000 -0.11205 -0.11090 -0.61318 D20 1.50685 -0.00331 0.00000 -0.13047 -0.13056 1.37629 D21 -2.56704 -0.00208 0.00000 -0.11477 -0.11444 -2.68147 D22 1.63449 -0.00090 0.00000 -0.09667 -0.09598 1.53852 D23 -2.63957 -0.00229 0.00000 -0.11509 -0.11564 -2.75520 D24 -0.43026 -0.00105 0.00000 -0.09939 -0.09951 -0.52978 D25 0.25578 -0.00045 0.00000 -0.11013 -0.10974 0.14604 D26 2.36597 -0.00117 0.00000 -0.10792 -0.10738 2.25860 D27 -1.90354 -0.00095 0.00000 -0.11238 -0.11164 -2.01519 D28 -1.76955 -0.00033 0.00000 -0.13876 -0.13865 -1.90820 D29 0.34065 -0.00105 0.00000 -0.13655 -0.13629 0.20436 D30 2.35432 -0.00083 0.00000 -0.14102 -0.14055 2.21376 D31 2.47935 -0.00046 0.00000 -0.13781 -0.13820 2.34114 D32 -1.69364 -0.00119 0.00000 -0.13560 -0.13584 -1.82948 D33 0.32003 -0.00097 0.00000 -0.14006 -0.14011 0.17992 D34 0.41024 -0.00019 0.00000 0.06828 0.06885 0.47910 D35 -3.12899 0.00051 0.00000 0.06750 0.06841 -3.06058 D36 -1.33289 -0.00152 0.00000 0.06724 0.06954 -1.26334 D37 -1.70490 0.00086 0.00000 0.06604 0.06582 -1.63908 D38 1.03905 0.00155 0.00000 0.06526 0.06538 1.10443 D39 2.83515 -0.00047 0.00000 0.06501 0.06651 2.90166 D40 2.56334 0.00062 0.00000 0.06947 0.06907 2.63242 D41 -0.97589 0.00131 0.00000 0.06869 0.06863 -0.90726 D42 0.82021 -0.00071 0.00000 0.06844 0.06976 0.88998 D43 -0.60867 0.00011 0.00000 0.01863 0.01909 -0.58958 D44 2.70107 0.00044 0.00000 0.03841 0.03931 2.74038 D45 2.93314 -0.00050 0.00000 0.01740 0.01724 2.95038 D46 -0.04029 -0.00017 0.00000 0.03718 0.03745 -0.00284 D47 1.02212 0.00171 0.00000 0.07404 0.07266 1.09478 D48 -1.95132 0.00204 0.00000 0.09382 0.09287 -1.85845 D49 -2.80766 -0.00157 0.00000 -0.14065 -0.14135 -2.94901 D50 1.57524 -0.00056 0.00000 -0.13085 -0.13096 1.44428 D51 -0.66197 -0.00166 0.00000 -0.14271 -0.14258 -0.80455 D52 1.37486 -0.00234 0.00000 -0.15124 -0.15079 1.22407 D53 -0.52542 -0.00134 0.00000 -0.14144 -0.14040 -0.66582 D54 -2.76263 -0.00244 0.00000 -0.15331 -0.15202 -2.91466 D55 -0.75088 -0.00189 0.00000 -0.12480 -0.12564 -0.87652 D56 -2.65117 -0.00088 0.00000 -0.11500 -0.11525 -2.76642 D57 1.39480 -0.00198 0.00000 -0.12687 -0.12687 1.26793 D58 0.05685 0.00011 0.00000 -0.05511 -0.05466 0.00219 D59 -2.96136 0.00067 0.00000 -0.02400 -0.02300 -2.98436 D60 3.03053 -0.00019 0.00000 -0.07675 -0.07696 2.95357 D61 0.01233 0.00036 0.00000 -0.04564 -0.04531 -0.03298 D62 -0.16735 0.00069 0.00000 0.09351 0.09341 -0.07394 D63 2.96635 0.00087 0.00000 0.19640 0.19618 -3.12066 D64 2.13682 -0.00155 0.00000 -0.08852 -0.09115 2.04568 D65 0.15065 0.00005 0.00000 -0.09021 -0.09013 0.06051 D66 -2.44733 -0.00157 0.00000 -0.10881 -0.10886 -2.55620 D67 -0.99477 -0.00178 0.00000 -0.21892 -0.22070 -1.21547 D68 -2.98095 -0.00018 0.00000 -0.22062 -0.21969 3.08255 D69 0.70426 -0.00181 0.00000 -0.23921 -0.23842 0.46584 D70 0.12093 -0.00093 0.00000 -0.06330 -0.06209 0.05884 D71 -2.99993 -0.00026 0.00000 -0.09192 -0.09062 -3.09055 D72 -1.86903 0.00173 0.00000 -0.02025 -0.01796 -1.88699 D73 -0.02546 0.00087 0.00000 0.00572 0.00487 -0.02059 D74 2.63052 0.00307 0.00000 0.05121 0.05093 2.68145 D75 1.24572 0.00089 0.00000 0.01677 0.01900 1.26472 D76 3.08929 0.00003 0.00000 0.04273 0.04183 3.13112 D77 -0.53791 0.00223 0.00000 0.08822 0.08789 -0.45002 D78 -0.51950 0.00323 0.00000 0.12082 0.12398 -0.39552 D79 1.58426 0.00071 0.00000 0.06526 0.06734 1.65160 D80 -2.16417 0.00206 0.00000 0.08329 0.08578 -2.07839 D81 -2.17764 0.00209 0.00000 0.10615 0.10723 -2.07041 D82 -0.07388 -0.00043 0.00000 0.05060 0.05060 -0.02329 D83 2.46087 0.00092 0.00000 0.06863 0.06903 2.52991 D84 1.45252 0.00077 0.00000 0.06940 0.06989 1.52240 D85 -2.72691 -0.00175 0.00000 0.01384 0.01325 -2.71366 D86 -0.19216 -0.00040 0.00000 0.03188 0.03169 -0.16047 Item Value Threshold Converged? Maximum Force 0.019000 0.000450 NO RMS Force 0.003373 0.000300 NO Maximum Displacement 0.462606 0.001800 NO RMS Displacement 0.101585 0.001200 NO Predicted change in Energy=-1.300769D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.505619 -0.636377 -1.571611 2 6 0 -3.147914 -1.235160 -1.516486 3 6 0 -2.045478 -0.257103 -1.189272 4 6 0 -2.570981 1.071391 -0.794272 5 6 0 -3.820887 1.183211 -0.215012 6 6 0 -4.823330 0.323425 -0.597381 7 1 0 -1.418401 -0.666680 -0.346479 8 1 0 -3.187438 -2.010875 -0.696585 9 1 0 -2.915415 -1.779652 -2.465697 10 1 0 -5.264508 -1.235007 -2.097315 11 1 0 -1.843855 1.878419 -0.611228 12 1 0 -4.049953 2.060686 0.405534 13 1 0 -5.860863 0.475996 -0.268409 14 1 0 -1.346282 -0.164923 -2.058198 15 6 0 -5.428448 1.935817 -2.727268 16 8 0 -4.791413 3.141559 -2.464649 17 6 0 -3.408379 2.911678 -2.469117 18 6 0 -3.157080 1.516628 -2.825921 19 6 0 -4.418543 0.894045 -3.011918 20 1 0 -2.229194 1.189887 -3.296916 21 1 0 -4.672309 0.111638 -3.737875 22 8 0 -6.637928 1.979026 -2.778514 23 8 0 -2.724938 3.874569 -2.196997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484905 0.000000 3 C 2.518397 1.509646 0.000000 4 C 2.695098 2.484879 1.482253 0.000000 5 C 2.370680 2.827587 2.485109 1.382141 0.000000 6 C 1.404024 2.465960 2.898933 2.381449 1.374893 7 H 3.321563 2.164094 1.127510 2.133038 3.035016 8 H 2.095834 1.129395 2.150006 3.144825 3.291710 9 H 2.152955 1.118718 2.168918 3.322761 3.829363 10 H 1.100289 2.194842 3.484680 3.777894 3.387460 11 H 3.785700 3.494916 2.221541 1.101595 2.132829 12 H 3.375038 3.920515 3.454485 2.146066 1.098867 13 H 2.184581 3.441779 3.992817 3.384429 2.159747 14 H 3.231168 2.164426 1.119109 2.150783 3.367264 15 C 2.967042 4.089245 4.314953 3.556518 3.076052 16 O 3.892555 4.770301 4.551664 3.464978 3.136544 17 C 3.820751 4.262818 3.679222 2.625451 2.870322 18 C 2.833245 3.047465 2.657141 2.160867 2.714526 19 C 2.103392 2.895571 3.206029 2.891866 2.874630 20 H 3.390284 3.145605 2.563142 2.528652 3.468669 21 H 2.297827 3.012012 3.678531 3.741859 3.779386 22 O 3.583809 4.909573 5.349445 4.615309 3.891090 23 O 4.889843 5.172170 4.306726 3.138335 3.517496 6 7 8 9 10 6 C 0.000000 7 H 3.554828 0.000000 8 H 2.852182 2.249205 0.000000 9 H 3.399070 2.823268 1.804776 0.000000 10 H 2.207521 4.263914 2.622640 2.439381 0.000000 11 H 3.360874 2.593961 4.115715 4.238960 4.858266 12 H 2.149890 3.863821 4.305369 4.927407 4.312887 13 H 1.099079 4.587731 3.676284 4.311808 2.574503 14 H 3.802937 1.785202 2.941323 2.288140 4.061909 15 C 2.739050 5.340564 4.972140 4.493158 3.236950 16 O 3.380767 5.510584 5.678588 5.266658 4.417361 17 C 3.493499 4.611968 5.236622 4.717160 4.558338 18 C 3.027625 3.733292 4.120470 3.324699 3.541696 19 C 2.513852 4.305959 3.913432 3.115511 2.466783 20 H 3.842888 3.579009 4.233772 3.159112 4.065991 21 H 3.151248 4.763955 3.994916 2.877862 2.203540 22 O 3.284984 6.337035 5.670945 5.299304 3.560944 23 O 4.424099 5.074880 6.091272 5.663806 5.706761 11 12 13 14 15 11 H 0.000000 12 H 2.435959 0.000000 13 H 4.268568 2.498968 0.000000 14 H 2.552753 4.281722 4.898527 0.000000 15 C 4.162959 3.424951 2.892066 4.639487 0.000000 16 O 3.703889 3.155313 3.615580 4.792384 1.388738 17 C 2.639529 3.065848 4.097602 3.726469 2.258234 18 C 2.600061 3.396398 3.864483 2.587663 2.311831 19 C 3.655315 3.629861 3.127602 3.386706 1.478588 20 H 2.799193 4.216822 4.782313 2.037023 3.334087 21 H 4.571389 4.621035 3.685460 3.736342 2.218266 22 O 5.262166 4.103955 3.027136 5.754727 1.211336 23 O 2.697330 3.437878 5.010368 4.270533 3.368815 16 17 18 19 20 16 O 0.000000 17 C 1.402015 0.000000 18 C 2.332801 1.461720 0.000000 19 C 2.343043 2.320755 1.418976 0.000000 20 H 3.326658 2.245060 1.090673 2.227554 0.000000 21 H 3.288725 3.323777 2.258667 1.097075 2.706636 22 O 2.204453 3.375730 3.511746 2.481397 4.508705 23 O 2.208905 1.211735 2.478342 3.523623 2.943314 21 22 23 21 H 0.000000 22 O 2.875965 0.000000 23 O 4.508460 4.386655 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 -1.456397 1.368101 -0.067918 2 6 0 -2.539537 0.466941 -0.536599 3 6 0 -2.294466 -0.998300 -0.268201 4 6 0 -1.106178 -1.222119 0.589093 5 6 0 -0.702178 -0.253402 1.488361 6 6 0 -0.869936 1.074395 1.173486 7 1 0 -3.198414 -1.443431 0.237779 8 1 0 -3.465711 0.780038 0.028825 9 1 0 -2.752044 0.633015 -1.622320 10 1 0 -1.455156 2.375034 -0.511449 11 1 0 -0.797273 -2.262404 0.778555 12 1 0 -0.094827 -0.544736 2.356554 13 1 0 -0.430249 1.867104 1.794986 14 1 0 -2.196054 -1.552566 -1.235418 15 6 0 1.492051 1.070057 -0.213378 16 8 0 2.143527 -0.091846 0.179248 17 6 0 1.379987 -1.185032 -0.253880 18 6 0 0.235880 -0.694985 -1.020364 19 6 0 0.303686 0.722370 -1.021540 20 1 0 -0.253383 -1.292716 -1.790369 21 1 0 0.013556 1.400375 -1.833763 22 8 0 2.047403 2.107923 0.072546 23 8 0 1.805580 -2.272060 0.070989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2992034 0.8778010 0.6593688 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.9404636218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999095 -0.034301 -0.004689 0.024699 Ang= -4.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.392452213865E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006243830 0.007410842 -0.002437292 2 6 -0.001077317 -0.009952848 -0.002763116 3 6 0.009038484 -0.001581435 0.003094639 4 6 0.017457421 0.002740388 -0.009712960 5 6 -0.004594698 0.014205790 0.018496649 6 6 -0.017109270 -0.013631566 -0.000089576 7 1 -0.001225811 0.000627705 0.000869004 8 1 -0.000098809 -0.001512245 -0.001300938 9 1 0.000120800 -0.000061531 -0.002330260 10 1 -0.003901598 -0.001111318 0.004927985 11 1 0.003994021 -0.000060578 -0.002594682 12 1 -0.001302102 0.001774730 0.003155827 13 1 -0.001496834 0.000124931 -0.000458885 14 1 0.002912094 0.000707485 -0.001652348 15 6 -0.000219453 -0.003382933 -0.008049624 16 8 -0.005336523 0.016269401 0.008590185 17 6 -0.001541479 0.003031363 -0.006292428 18 6 0.002481108 -0.016101404 0.000516317 19 6 0.014023349 -0.021006167 -0.006646475 20 1 0.001404027 0.001487592 0.000490001 21 1 0.003774358 0.002203597 -0.002863784 22 8 -0.027675487 -0.002025724 0.001466740 23 8 0.016617549 0.019843924 0.005585020 ------------------------------------------------------------------- Cartesian Forces: Max 0.027675487 RMS 0.008343525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027498772 RMS 0.005522948 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 --- -0.10791 -0.00460 0.00431 0.00526 0.00848 Eigenvalues --- 0.01077 0.01656 0.01793 0.02023 0.02230 Eigenvalues --- 0.02299 0.03321 0.03412 0.03515 0.03561 Eigenvalues --- 0.04340 0.04836 0.05015 0.05743 0.06849 Eigenvalues --- 0.06978 0.07311 0.07834 0.08074 0.08413 Eigenvalues --- 0.08621 0.08904 0.09342 0.10078 0.10751 Eigenvalues --- 0.11619 0.12554 0.13995 0.14737 0.15736 Eigenvalues --- 0.16036 0.19925 0.21816 0.24330 0.24747 Eigenvalues --- 0.24923 0.25705 0.27741 0.29203 0.30609 Eigenvalues --- 0.34455 0.34975 0.36592 0.37091 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37248 Eigenvalues --- 0.37263 0.37289 0.37709 0.38401 0.40260 Eigenvalues --- 0.53730 0.80211 0.831131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 D83 R11 R23 1 0.58966 0.58535 0.15621 -0.14710 -0.14207 R2 D66 R14 D44 D69 1 -0.14090 -0.12930 0.11944 0.11349 -0.10012 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04357 -0.05450 -0.00382 -0.10791 2 R2 0.14139 -0.14090 -0.01077 -0.00460 3 R3 0.00638 -0.00551 0.00121 0.00431 4 R4 -0.45603 0.58966 -0.00118 0.00526 5 R5 -0.00997 -0.01749 0.00203 0.00848 6 R6 0.01250 0.00151 -0.00044 0.01077 7 R7 0.01026 0.00146 -0.00008 0.01656 8 R8 0.02502 -0.02441 0.00009 0.01793 9 R9 0.01211 0.00076 -0.00028 0.02023 10 R10 0.01034 0.00481 -0.00105 0.02230 11 R11 0.06616 -0.14710 0.00034 0.02299 12 R12 0.00665 -0.00177 0.00137 0.03321 13 R13 -0.41493 0.58535 0.00109 0.03412 14 R14 -0.13102 0.11944 0.00052 0.03515 15 R15 0.00608 0.00000 -0.00112 0.03561 16 R16 0.00612 -0.00258 0.00046 0.04340 17 R17 -0.00963 -0.00498 0.00004 0.04836 18 R18 -0.02405 -0.00290 0.00089 0.05015 19 R19 -0.00991 -0.00157 0.00070 0.05743 20 R20 0.01164 -0.00479 0.00216 0.06849 21 R21 -0.00829 -0.00282 0.00285 0.06978 22 R22 -0.00982 -0.00218 0.00011 0.07311 23 R23 0.12915 -0.14207 0.00120 0.07834 24 R24 0.00435 -0.00617 -0.00752 0.08074 25 R25 0.00570 -0.01088 0.00087 0.08413 26 A1 0.02496 0.03199 0.00123 0.08621 27 A2 0.01633 0.01595 0.00693 0.08904 28 A3 -0.02475 -0.01296 0.00100 0.09342 29 A4 -0.01099 -0.01338 -0.00338 0.10078 30 A5 -0.03994 -0.03626 0.00241 0.10751 31 A6 -0.01203 -0.03743 -0.00218 0.11619 32 A7 -0.01666 0.00101 0.00502 0.12554 33 A8 0.00675 -0.00170 0.00186 0.13995 34 A9 0.00426 -0.00166 -0.00012 0.14737 35 A10 0.00270 -0.00818 0.00122 0.15736 36 A11 0.01203 0.01223 -0.00165 0.16036 37 A12 -0.00918 -0.00298 0.00464 0.19925 38 A13 0.02834 0.02031 0.00012 0.21816 39 A14 0.00098 -0.01684 -0.00419 0.24330 40 A15 -0.01415 0.01198 -0.00152 0.24747 41 A16 -0.01645 -0.02952 0.00080 0.24923 42 A17 0.00449 0.01395 -0.00078 0.25705 43 A18 -0.00558 -0.00240 0.00368 0.27741 44 A19 0.00380 0.02736 0.01407 0.29203 45 A20 -0.01028 -0.02053 0.00423 0.30609 46 A21 -0.01935 -0.02712 0.01072 0.34455 47 A22 0.02983 0.02403 0.00979 0.34975 48 A23 -0.02048 -0.02850 0.02276 0.36592 49 A24 -0.02102 -0.02320 0.00202 0.37091 50 A25 -0.01998 -0.01041 -0.00027 0.37229 51 A26 0.00880 0.03133 0.00005 0.37230 52 A27 0.00882 -0.02408 0.00031 0.37230 53 A28 0.03673 0.02122 0.00022 0.37230 54 A29 -0.02095 0.00805 -0.00071 0.37231 55 A30 -0.01907 -0.03110 0.00022 0.37248 56 A31 -0.00809 -0.01038 0.00178 0.37263 57 A32 -0.01316 0.00215 0.00651 0.37289 58 A33 0.02226 0.01088 -0.01426 0.37709 59 A34 0.03203 -0.02131 0.00670 0.38401 60 A35 0.00747 -0.00749 -0.02022 0.40260 61 A36 -0.02382 -0.00109 0.03474 0.53730 62 A37 0.01616 0.00852 -0.00027 0.80211 63 A38 0.03620 -0.04740 0.04053 0.83113 64 A39 0.02923 -0.03232 0.000001000.00000 65 A40 -0.09661 -0.02605 0.000001000.00000 66 A41 -0.03599 0.01697 0.000001000.00000 67 A42 0.00398 -0.00028 0.000001000.00000 68 A43 0.05074 0.03056 0.000001000.00000 69 A44 -0.08455 -0.00131 0.000001000.00000 70 A45 0.03333 -0.03257 0.000001000.00000 71 A46 0.00061 -0.06914 0.000001000.00000 72 A47 0.00917 0.02220 0.000001000.00000 73 A48 0.02341 0.01829 0.000001000.00000 74 A49 -0.00791 0.02231 0.000001000.00000 75 D1 0.08942 0.06674 0.000001000.00000 76 D2 0.08774 0.05602 0.000001000.00000 77 D3 0.08277 0.05076 0.000001000.00000 78 D4 0.01617 -0.01661 0.000001000.00000 79 D5 0.01450 -0.02732 0.000001000.00000 80 D6 0.00953 -0.03259 0.000001000.00000 81 D7 0.03752 0.02834 0.000001000.00000 82 D8 0.03584 0.01762 0.000001000.00000 83 D9 0.03087 0.01236 0.000001000.00000 84 D10 -0.08557 -0.07514 0.000001000.00000 85 D11 -0.11072 -0.09110 0.000001000.00000 86 D12 0.00133 0.02343 0.000001000.00000 87 D13 -0.02382 0.00748 0.000001000.00000 88 D14 -0.03992 -0.04592 0.000001000.00000 89 D15 -0.06507 -0.06188 0.000001000.00000 90 D16 -0.10840 0.02791 0.000001000.00000 91 D17 -0.11959 0.03578 0.000001000.00000 92 D18 -0.12378 0.03521 0.000001000.00000 93 D19 -0.09865 0.04792 0.000001000.00000 94 D20 -0.10985 0.05579 0.000001000.00000 95 D21 -0.11403 0.05522 0.000001000.00000 96 D22 -0.11463 0.02871 0.000001000.00000 97 D23 -0.12582 0.03658 0.000001000.00000 98 D24 -0.13001 0.03601 0.000001000.00000 99 D25 -0.02599 0.01749 0.000001000.00000 100 D26 -0.02747 -0.01813 0.000001000.00000 101 D27 -0.04155 -0.02385 0.000001000.00000 102 D28 -0.02615 0.02463 0.000001000.00000 103 D29 -0.02763 -0.01099 0.000001000.00000 104 D30 -0.04171 -0.01671 0.000001000.00000 105 D31 -0.02334 0.02618 0.000001000.00000 106 D32 -0.02482 -0.00945 0.000001000.00000 107 D33 -0.03890 -0.01517 0.000001000.00000 108 D34 -0.00423 -0.08933 0.000001000.00000 109 D35 0.06691 0.00101 0.000001000.00000 110 D36 0.03074 -0.04348 0.000001000.00000 111 D37 -0.01257 -0.06097 0.000001000.00000 112 D38 0.05856 0.02938 0.000001000.00000 113 D39 0.02239 -0.01511 0.000001000.00000 114 D40 0.00122 -0.04870 0.000001000.00000 115 D41 0.07235 0.04165 0.000001000.00000 116 D42 0.03618 -0.00284 0.000001000.00000 117 D43 0.00386 0.09203 0.000001000.00000 118 D44 0.01696 0.11349 0.000001000.00000 119 D45 -0.05840 0.01153 0.000001000.00000 120 D46 -0.04530 0.03299 0.000001000.00000 121 D47 -0.03049 0.04843 0.000001000.00000 122 D48 -0.01739 0.06989 0.000001000.00000 123 D49 -0.13716 0.04643 0.000001000.00000 124 D50 -0.11374 0.04664 0.000001000.00000 125 D51 -0.13661 0.03692 0.000001000.00000 126 D52 -0.13531 0.02663 0.000001000.00000 127 D53 -0.11189 0.02683 0.000001000.00000 128 D54 -0.13476 0.01712 0.000001000.00000 129 D55 -0.15506 0.01591 0.000001000.00000 130 D56 -0.13164 0.01612 0.000001000.00000 131 D57 -0.15452 0.00641 0.000001000.00000 132 D58 0.05827 0.00363 0.000001000.00000 133 D59 0.08363 0.01590 0.000001000.00000 134 D60 0.04500 -0.01196 0.000001000.00000 135 D61 0.07036 0.00031 0.000001000.00000 136 D62 0.06052 -0.00005 0.000001000.00000 137 D63 0.05014 -0.02408 0.000001000.00000 138 D64 -0.00038 -0.05248 0.000001000.00000 139 D65 -0.00408 -0.02567 0.000001000.00000 140 D66 -0.03844 -0.12930 0.000001000.00000 141 D67 0.00934 -0.02331 0.000001000.00000 142 D68 0.00565 0.00350 0.000001000.00000 143 D69 -0.02872 -0.10012 0.000001000.00000 144 D70 -0.09379 0.02747 0.000001000.00000 145 D71 -0.11343 0.02226 0.000001000.00000 146 D72 0.05383 0.00316 0.000001000.00000 147 D73 0.09264 -0.04469 0.000001000.00000 148 D74 0.14504 0.06484 0.000001000.00000 149 D75 0.07959 0.01000 0.000001000.00000 150 D76 0.11840 -0.03784 0.000001000.00000 151 D77 0.17080 0.07168 0.000001000.00000 152 D78 0.06180 -0.00963 0.000001000.00000 153 D79 -0.01463 -0.01600 0.000001000.00000 154 D80 0.03734 0.09861 0.000001000.00000 155 D81 0.02360 0.04797 0.000001000.00000 156 D82 -0.05284 0.04160 0.000001000.00000 157 D83 -0.00087 0.15621 0.000001000.00000 158 D84 -0.01465 -0.05458 0.000001000.00000 159 D85 -0.09109 -0.06095 0.000001000.00000 160 D86 -0.03912 0.05366 0.000001000.00000 RFO step: Lambda0=1.352801909D-04 Lambda=-1.88348097D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10124511 RMS(Int)= 0.00489682 Iteration 2 RMS(Cart)= 0.00658868 RMS(Int)= 0.00150932 Iteration 3 RMS(Cart)= 0.00002325 RMS(Int)= 0.00150918 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00150918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80606 0.00957 0.00000 0.02207 0.02204 2.82810 R2 2.65322 0.00483 0.00000 -0.01353 -0.01422 2.63900 R3 2.07924 0.00094 0.00000 0.00235 0.00235 2.08160 R4 3.97483 0.00411 0.00000 0.06623 0.06526 4.04009 R5 2.85282 0.01085 0.00000 0.04071 0.04212 2.89494 R6 2.13425 0.00010 0.00000 -0.00198 -0.00198 2.13227 R7 2.11407 0.00203 0.00000 0.00622 0.00622 2.12029 R8 2.80105 0.00590 0.00000 0.01197 0.01312 2.81417 R9 2.13069 -0.00026 0.00000 0.00167 0.00167 2.13235 R10 2.11481 0.00316 0.00000 0.00816 0.00816 2.12297 R11 2.61187 0.02500 0.00000 0.08172 0.08152 2.69339 R12 2.08171 0.00216 0.00000 0.01047 0.01047 2.09218 R13 4.08345 0.00260 0.00000 0.04141 0.04204 4.12548 R14 2.59817 0.02059 0.00000 0.05679 0.05586 2.65404 R15 2.07656 0.00347 0.00000 0.01024 0.01024 2.08680 R16 2.07696 0.00129 0.00000 0.00001 0.00001 2.07696 R17 2.62434 0.02085 0.00000 0.06599 0.06655 2.69088 R18 2.79413 0.01905 0.00000 0.07583 0.07456 2.86869 R19 2.28909 0.02750 0.00000 0.04719 0.04719 2.33629 R20 2.64943 0.01648 0.00000 0.05012 0.05173 2.70116 R21 2.76225 0.02222 0.00000 0.09183 0.09230 2.85455 R22 2.28985 0.02640 0.00000 0.04552 0.04552 2.33537 R23 2.68148 0.00830 0.00000 0.02169 0.01997 2.70145 R24 2.06107 0.00054 0.00000 0.00317 0.00317 2.06425 R25 2.07317 -0.00055 0.00000 0.00050 0.00050 2.07367 A1 2.04520 0.00244 0.00000 0.03270 0.03482 2.08001 A2 2.01416 -0.00053 0.00000 -0.01377 -0.01357 2.00058 A3 1.85560 -0.00537 0.00000 -0.08479 -0.08940 1.76620 A4 2.15003 -0.00266 0.00000 -0.03197 -0.03431 2.11572 A5 1.55791 0.00476 0.00000 0.09960 0.10085 1.65876 A6 1.66820 0.00189 0.00000 0.01008 0.01236 1.68056 A7 1.99819 0.00233 0.00000 0.00058 -0.00323 1.99496 A8 1.84618 -0.00103 0.00000 0.02324 0.02371 1.86989 A9 1.93348 -0.00073 0.00000 -0.03262 -0.03135 1.90214 A10 1.88935 0.00058 0.00000 0.02082 0.02223 1.91157 A11 1.92566 -0.00130 0.00000 -0.00905 -0.00918 1.91648 A12 1.86392 0.00009 0.00000 0.00013 -0.00005 1.86387 A13 1.96008 -0.00027 0.00000 -0.00085 -0.00272 1.95736 A14 1.91008 0.00068 0.00000 0.00603 0.00695 1.91703 A15 1.91912 0.00030 0.00000 0.00532 0.00542 1.92454 A16 1.90028 -0.00006 0.00000 -0.01603 -0.01514 1.88515 A17 1.93327 -0.00071 0.00000 -0.00961 -0.00934 1.92393 A18 1.83674 0.00011 0.00000 0.01615 0.01574 1.85248 A19 2.09995 -0.00009 0.00000 -0.00079 -0.00063 2.09933 A20 2.05655 -0.00079 0.00000 -0.01619 -0.01532 2.04122 A21 1.60108 -0.00199 0.00000 0.03128 0.02889 1.62997 A22 2.05783 0.00081 0.00000 0.01102 0.01018 2.06801 A23 1.70327 0.00165 0.00000 -0.00065 -0.00085 1.70242 A24 1.75617 0.00044 0.00000 -0.01622 -0.01423 1.74194 A25 2.08541 -0.00419 0.00000 -0.01677 -0.01763 2.06779 A26 2.08264 0.00312 0.00000 0.01669 0.01673 2.09938 A27 2.09951 0.00092 0.00000 -0.00517 -0.00508 2.09443 A28 2.04371 -0.00129 0.00000 -0.00754 -0.00907 2.03464 A29 2.11321 0.00004 0.00000 -0.00495 -0.00416 2.10905 A30 2.11557 0.00117 0.00000 0.00927 0.00958 2.12515 A31 1.91221 -0.00193 0.00000 -0.00648 -0.01061 1.90160 A32 2.02088 0.00331 0.00000 0.01749 0.01959 2.04047 A33 2.34474 -0.00124 0.00000 -0.01279 -0.01091 2.33383 A34 1.88551 0.00048 0.00000 0.01113 0.00920 1.89471 A35 1.90377 -0.00246 0.00000 -0.01125 -0.01280 1.89097 A36 2.01017 0.00362 0.00000 0.01839 0.01897 2.02914 A37 2.36920 -0.00115 0.00000 -0.00739 -0.00684 2.36236 A38 1.58457 0.00055 0.00000 0.03286 0.03590 1.62047 A39 1.84831 0.00226 0.00000 0.02595 0.02116 1.86947 A40 1.68458 -0.00157 0.00000 -0.05713 -0.05625 1.62833 A41 1.87329 0.00229 0.00000 0.00786 0.00637 1.87966 A42 2.13837 -0.00130 0.00000 -0.00242 -0.00143 2.13693 A43 2.17519 -0.00141 0.00000 -0.00163 -0.00101 2.17418 A44 1.93108 -0.00318 0.00000 -0.04024 -0.03768 1.89340 A45 1.84033 0.00195 0.00000 0.01509 0.01019 1.85052 A46 1.49536 0.00121 0.00000 0.02622 0.02850 1.52386 A47 1.84713 0.00178 0.00000 0.00874 0.00871 1.85584 A48 2.06222 -0.00072 0.00000 -0.00303 -0.00263 2.05959 A49 2.22092 -0.00146 0.00000 -0.01042 -0.01056 2.21035 D1 -0.70343 -0.00266 0.00000 0.05358 0.05368 -0.64975 D2 1.37524 -0.00131 0.00000 0.09552 0.09617 1.47141 D3 -2.89445 -0.00214 0.00000 0.09248 0.09330 -2.80115 D4 2.82776 -0.00016 0.00000 0.09400 0.09403 2.92178 D5 -1.37676 0.00120 0.00000 0.13594 0.13652 -1.24024 D6 0.63674 0.00037 0.00000 0.13290 0.13365 0.77039 D7 1.00303 0.00086 0.00000 0.13594 0.13274 1.13577 D8 3.08170 0.00222 0.00000 0.17788 0.17523 -3.02626 D9 -1.18799 0.00138 0.00000 0.17485 0.17236 -1.01563 D10 0.64492 0.00013 0.00000 0.02960 0.03065 0.67558 D11 -2.65149 -0.00035 0.00000 0.00727 0.00740 -2.64409 D12 -2.91908 -0.00195 0.00000 -0.00819 -0.00597 -2.92505 D13 0.06769 -0.00243 0.00000 -0.03052 -0.02922 0.03847 D14 -1.24029 0.00329 0.00000 0.06741 0.06911 -1.17118 D15 1.74648 0.00281 0.00000 0.04509 0.04585 1.79233 D16 -2.67582 -0.00444 0.00000 -0.17805 -0.17440 -2.85022 D17 -0.68635 -0.00282 0.00000 -0.17868 -0.17663 -0.86298 D18 1.53908 -0.00377 0.00000 -0.18019 -0.17751 1.36157 D19 -0.61318 -0.00109 0.00000 -0.12333 -0.12368 -0.73686 D20 1.37629 0.00053 0.00000 -0.12396 -0.12590 1.25038 D21 -2.68147 -0.00041 0.00000 -0.12547 -0.12678 -2.80825 D22 1.53852 -0.00316 0.00000 -0.14420 -0.14216 1.39636 D23 -2.75520 -0.00153 0.00000 -0.14483 -0.14438 -2.89958 D24 -0.52978 -0.00248 0.00000 -0.14633 -0.14526 -0.67503 D25 0.14604 -0.00075 0.00000 -0.10861 -0.10926 0.03677 D26 2.25860 -0.00053 0.00000 -0.12530 -0.12542 2.13318 D27 -2.01519 0.00014 0.00000 -0.09948 -0.09923 -2.11441 D28 -1.90820 -0.00126 0.00000 -0.15251 -0.15308 -2.06128 D29 0.20436 -0.00105 0.00000 -0.16919 -0.16924 0.03512 D30 2.21376 -0.00038 0.00000 -0.14338 -0.14305 2.07072 D31 2.34114 -0.00098 0.00000 -0.15970 -0.16074 2.18041 D32 -1.82948 -0.00077 0.00000 -0.17639 -0.17689 -2.00637 D33 0.17992 -0.00009 0.00000 -0.15057 -0.15070 0.02922 D34 0.47910 0.00131 0.00000 0.07137 0.07149 0.55058 D35 -3.06058 0.00130 0.00000 0.05732 0.05825 -3.00233 D36 -1.26334 0.00059 0.00000 0.05350 0.05518 -1.20816 D37 -1.63908 0.00068 0.00000 0.07536 0.07481 -1.56428 D38 1.10443 0.00066 0.00000 0.06131 0.06157 1.16600 D39 2.90166 -0.00005 0.00000 0.05749 0.05850 2.96016 D40 2.63242 0.00098 0.00000 0.07054 0.06970 2.70211 D41 -0.90726 0.00097 0.00000 0.05650 0.05646 -0.85080 D42 0.88998 0.00026 0.00000 0.05268 0.05339 0.94337 D43 -0.58958 -0.00109 0.00000 0.01646 0.01637 -0.57321 D44 2.74038 -0.00033 0.00000 0.04838 0.04971 2.79009 D45 2.95038 -0.00072 0.00000 0.03658 0.03551 2.98589 D46 -0.00284 0.00004 0.00000 0.06849 0.06886 0.06601 D47 1.09478 -0.00245 0.00000 0.05269 0.04973 1.14450 D48 -1.85845 -0.00169 0.00000 0.08460 0.08307 -1.77538 D49 -2.94901 0.00056 0.00000 -0.09492 -0.09602 -3.04503 D50 1.44428 -0.00224 0.00000 -0.11596 -0.11721 1.32707 D51 -0.80455 -0.00081 0.00000 -0.09776 -0.09830 -0.90286 D52 1.22407 0.00081 0.00000 -0.09946 -0.10052 1.12355 D53 -0.66582 -0.00199 0.00000 -0.12050 -0.12171 -0.78753 D54 -2.91466 -0.00056 0.00000 -0.10231 -0.10280 -3.01746 D55 -0.87652 -0.00064 0.00000 -0.10657 -0.10725 -0.98377 D56 -2.76642 -0.00345 0.00000 -0.12761 -0.12844 -2.89486 D57 1.26793 -0.00202 0.00000 -0.10941 -0.10953 1.15840 D58 0.00219 0.00032 0.00000 -0.06246 -0.06193 -0.05974 D59 -2.98436 0.00091 0.00000 -0.03876 -0.03713 -3.02149 D60 2.95357 -0.00022 0.00000 -0.09231 -0.09278 2.86079 D61 -0.03298 0.00037 0.00000 -0.06860 -0.06797 -0.10096 D62 -0.07394 0.00224 0.00000 0.12857 0.12729 0.05335 D63 -3.12066 0.00110 0.00000 0.14521 0.14400 -2.97665 D64 2.04568 0.00110 0.00000 -0.11971 -0.12332 1.92236 D65 0.06051 -0.00063 0.00000 -0.12291 -0.12189 -0.06138 D66 -2.55620 0.00040 0.00000 -0.11251 -0.11177 -2.66797 D67 -1.21547 0.00287 0.00000 -0.13820 -0.14159 -1.35706 D68 3.08255 0.00115 0.00000 -0.14140 -0.14016 2.94239 D69 0.46584 0.00218 0.00000 -0.13100 -0.13005 0.33579 D70 0.05884 -0.00297 0.00000 -0.08497 -0.08432 -0.02548 D71 -3.09055 -0.00174 0.00000 -0.11143 -0.11074 3.08189 D72 -1.88699 -0.00026 0.00000 -0.03157 -0.02860 -1.91559 D73 -0.02059 0.00256 0.00000 0.00748 0.00692 -0.01367 D74 2.68145 0.00140 0.00000 0.01548 0.01536 2.69682 D75 1.26472 -0.00188 0.00000 0.00257 0.00496 1.26968 D76 3.13112 0.00094 0.00000 0.04162 0.04048 -3.11158 D77 -0.45002 -0.00022 0.00000 0.04962 0.04892 -0.40110 D78 -0.39552 0.00279 0.00000 0.14968 0.15109 -0.24443 D79 1.65160 0.00089 0.00000 0.11495 0.11694 1.76854 D80 -2.07839 0.00019 0.00000 0.10716 0.10972 -1.96867 D81 -2.07041 0.00068 0.00000 0.10228 0.10181 -1.96860 D82 -0.02329 -0.00121 0.00000 0.06755 0.06766 0.04437 D83 2.52991 -0.00192 0.00000 0.05976 0.06044 2.59035 D84 1.52240 0.00181 0.00000 0.09424 0.09321 1.61562 D85 -2.71366 -0.00009 0.00000 0.05951 0.05906 -2.65460 D86 -0.16047 -0.00079 0.00000 0.05172 0.05185 -0.10862 Item Value Threshold Converged? Maximum Force 0.027499 0.000450 NO RMS Force 0.005523 0.000300 NO Maximum Displacement 0.638566 0.001800 NO RMS Displacement 0.102258 0.001200 NO Predicted change in Energy=-1.854209D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.537836 -0.591581 -1.485226 2 6 0 -3.189813 -1.238677 -1.547012 3 6 0 -2.027369 -0.310098 -1.181926 4 6 0 -2.495655 1.047763 -0.788710 5 6 0 -3.755051 1.214547 -0.142544 6 6 0 -4.800770 0.338957 -0.477667 7 1 0 -1.448249 -0.743776 -0.316007 8 1 0 -3.209151 -2.115656 -0.837293 9 1 0 -3.032920 -1.657757 -2.575925 10 1 0 -5.348722 -1.174970 -1.949442 11 1 0 -1.719219 1.822921 -0.640304 12 1 0 -3.965783 2.129339 0.439001 13 1 0 -5.821908 0.485347 -0.098418 14 1 0 -1.302904 -0.238578 -2.037567 15 6 0 -5.477911 1.886755 -2.866226 16 8 0 -4.900932 3.122687 -2.457316 17 6 0 -3.479507 2.974385 -2.430489 18 6 0 -3.142619 1.552105 -2.811839 19 6 0 -4.372546 0.861654 -3.044553 20 1 0 -2.183263 1.275951 -3.255249 21 1 0 -4.539373 0.042341 -3.755222 22 8 0 -6.688634 1.890075 -3.116429 23 8 0 -2.829024 3.988464 -2.155220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496568 0.000000 3 C 2.544340 1.531934 0.000000 4 C 2.709813 2.506928 1.489194 0.000000 5 C 2.382781 2.882765 2.527794 1.425281 0.000000 6 C 1.396500 2.495518 2.934110 2.431607 1.404455 7 H 3.306930 2.189371 1.128394 2.128408 3.030916 8 H 2.123211 1.128347 2.185273 3.243248 3.445423 9 H 2.142691 1.122010 2.184159 3.286736 3.833138 10 H 1.101533 2.197020 3.516883 3.798399 3.393296 11 H 3.806351 3.515416 2.222180 1.107134 2.182314 12 H 3.381316 3.986215 3.512222 2.199627 1.104286 13 H 2.175282 3.463901 4.025574 3.443367 2.192163 14 H 3.300678 2.191180 1.123427 2.153363 3.422822 15 C 2.988821 4.091949 4.423717 3.730125 3.292196 16 O 3.856499 4.772638 4.654890 3.588163 3.211262 17 C 3.837929 4.314435 3.802032 2.715746 2.899593 18 C 2.881306 3.064389 2.714443 2.183111 2.759376 19 C 2.137923 2.837760 3.215936 2.940440 2.987890 20 H 3.487789 3.202276 2.615058 2.496692 3.487580 21 H 2.356850 2.887648 3.613341 3.740034 3.878230 22 O 3.666794 4.949132 5.505494 4.869173 4.231576 23 O 4.934141 5.274760 4.479686 3.259786 3.550071 6 7 8 9 10 6 C 0.000000 7 H 3.526732 0.000000 8 H 2.947492 2.292285 0.000000 9 H 3.393353 2.907538 1.806535 0.000000 10 H 2.181364 4.250615 2.588345 2.447142 0.000000 11 H 3.424114 2.601255 4.215577 4.193752 4.886152 12 H 2.177832 3.893944 4.496821 4.929717 4.305303 13 H 1.099082 4.548294 3.760007 4.302254 2.531175 14 H 3.873229 1.800033 2.932210 2.301490 4.153702 15 C 2.925648 5.446236 5.028234 4.315764 3.198647 16 O 3.417338 5.608543 5.738191 5.133827 4.350668 17 C 3.536203 4.735162 5.340401 4.655892 4.576300 18 C 3.109591 3.790928 4.166021 3.220389 3.612141 19 C 2.654335 4.309743 3.884567 2.891651 2.509986 20 H 3.929919 3.641248 4.289750 3.128904 4.210971 21 H 3.301314 4.690547 3.865327 2.559389 2.323302 22 O 3.596257 6.499321 5.774699 5.122841 3.542841 23 O 4.474469 5.261496 6.256333 5.665543 5.749111 11 12 13 14 15 11 H 0.000000 12 H 2.511143 0.000000 13 H 4.349114 2.537070 0.000000 14 H 2.524964 4.339510 4.970489 0.000000 15 C 4.368818 3.642788 3.121384 4.757563 0.000000 16 O 3.887701 3.201545 3.656249 4.941670 1.423952 17 C 2.762109 3.030600 4.137717 3.900657 2.316554 18 C 2.610550 3.402758 3.959699 2.681529 2.359775 19 C 3.707370 3.729293 3.304840 3.412805 1.518046 20 H 2.711540 4.189645 4.881636 2.133444 3.373296 21 H 4.563600 4.719753 3.900431 3.674777 2.252338 22 O 5.552548 4.484668 3.439893 5.890773 1.236310 23 O 2.866394 3.388001 5.045752 4.495639 3.455331 16 17 18 19 20 16 O 0.000000 17 C 1.429392 0.000000 18 C 2.384131 1.510563 0.000000 19 C 2.395059 2.374495 1.429545 0.000000 20 H 3.381250 2.290230 1.092353 2.238079 0.000000 21 H 3.362114 3.387494 2.262804 1.097340 2.706108 22 O 2.269282 3.456116 3.575084 2.535169 4.549153 23 O 2.265753 1.235823 2.542702 3.598654 2.997465 21 22 23 21 H 0.000000 22 O 2.905426 0.000000 23 O 4.588811 4.497083 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 -1.391407 1.405852 0.113602 2 6 0 -2.487082 0.649634 -0.570025 3 6 0 -2.394581 -0.871692 -0.415644 4 6 0 -1.243905 -1.280587 0.436675 5 6 0 -0.802964 -0.440414 1.500210 6 6 0 -0.916070 0.950890 1.345380 7 1 0 -3.338656 -1.266436 0.059930 8 1 0 -3.463087 1.014012 -0.136655 9 1 0 -2.494151 0.921574 -1.658559 10 1 0 -1.322338 2.468574 -0.167872 11 1 0 -1.019845 -2.363424 0.491504 12 1 0 -0.197513 -0.856858 2.324498 13 1 0 -0.493179 1.650991 2.079549 14 1 0 -2.324498 -1.361655 -1.424164 15 6 0 1.564162 1.090739 -0.200035 16 8 0 2.147155 -0.119182 0.273094 17 6 0 1.387178 -1.218805 -0.233291 18 6 0 0.238085 -0.668822 -1.045021 19 6 0 0.316189 0.757801 -0.997642 20 1 0 -0.237212 -1.237248 -1.847654 21 1 0 0.005414 1.457210 -1.784027 22 8 0 2.200739 2.132401 -0.004656 23 8 0 1.810535 -2.347510 0.038836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2432116 0.8371880 0.6331272 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.6468223700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999445 -0.028326 0.008079 0.015546 Ang= -3.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.418879500709E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002569238 -0.001626845 -0.002238152 2 6 0.002033857 0.004703245 -0.003055222 3 6 -0.007796745 -0.001833417 0.002328480 4 6 -0.025639908 0.005830361 0.007682922 5 6 0.013426407 -0.008791193 -0.014198254 6 6 0.014182703 0.012076476 0.000840149 7 1 -0.002191801 -0.000171294 -0.001463660 8 1 0.000525556 0.002207342 -0.001028887 9 1 0.001118999 0.000211884 -0.000064256 10 1 -0.002254241 -0.000208256 0.002146433 11 1 -0.002705587 -0.002419624 -0.002463589 12 1 0.002503832 -0.004377846 0.000672640 13 1 0.000594602 0.001780761 0.000185467 14 1 -0.000765203 -0.000575031 0.000808158 15 6 -0.003418702 0.003126474 -0.008887953 16 8 0.009438417 -0.017332061 -0.003508385 17 6 -0.001467781 0.003599555 -0.006812064 18 6 -0.022128331 0.009599850 0.013714044 19 6 0.003208882 0.018311547 0.006395635 20 1 -0.000692602 0.003116116 0.001928221 21 1 0.002855458 0.002797931 0.000844392 22 8 0.037061606 0.000787701 0.012757560 23 8 -0.020458656 -0.030813677 -0.006583680 ------------------------------------------------------------------- Cartesian Forces: Max 0.037061606 RMS 0.009668613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038874306 RMS 0.006922479 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 --- -0.10709 -0.00886 0.00511 0.00627 0.00861 Eigenvalues --- 0.01088 0.01674 0.01815 0.02073 0.02279 Eigenvalues --- 0.02312 0.03314 0.03532 0.03613 0.03667 Eigenvalues --- 0.04267 0.04844 0.05070 0.05737 0.06885 Eigenvalues --- 0.07029 0.07325 0.07634 0.08086 0.08363 Eigenvalues --- 0.08569 0.08816 0.09252 0.10176 0.10755 Eigenvalues --- 0.11481 0.12878 0.13624 0.14697 0.15657 Eigenvalues --- 0.15973 0.20002 0.21921 0.24319 0.24774 Eigenvalues --- 0.24892 0.25703 0.27804 0.29662 0.30649 Eigenvalues --- 0.34609 0.35170 0.37013 0.37109 0.37229 Eigenvalues --- 0.37230 0.37230 0.37231 0.37233 0.37249 Eigenvalues --- 0.37264 0.37371 0.37898 0.38485 0.40982 Eigenvalues --- 0.55184 0.80211 0.850931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 D83 R11 R2 1 0.59156 0.58823 0.15253 -0.14789 -0.14360 R23 D66 R14 D44 D69 1 -0.14348 -0.12885 0.11709 0.11318 -0.10123 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03507 -0.05369 -0.00139 -0.10709 2 R2 0.14438 -0.14360 0.01048 -0.00886 3 R3 0.00344 -0.00556 -0.00044 0.00511 4 R4 -0.46959 0.59156 -0.00222 0.00627 5 R5 -0.00292 -0.01837 0.00201 0.00861 6 R6 0.00637 0.00137 -0.00123 0.01088 7 R7 0.00568 0.00142 -0.00082 0.01674 8 R8 0.03094 -0.02675 0.00002 0.01815 9 R9 0.00638 0.00058 0.00110 0.02073 10 R10 0.00584 0.00472 -0.00147 0.02279 11 R11 0.07627 -0.14789 -0.00009 0.02312 12 R12 0.00406 -0.00208 -0.00017 0.03314 13 R13 -0.42754 0.58823 -0.00042 0.03532 14 R14 -0.11932 0.11709 -0.00063 0.03613 15 R15 0.00375 -0.00022 -0.00182 0.03667 16 R16 0.00318 -0.00263 0.00265 0.04267 17 R17 -0.00024 -0.00544 -0.00077 0.04844 18 R18 -0.01444 -0.00463 -0.00254 0.05070 19 R19 -0.00241 -0.00266 -0.00324 0.05737 20 R20 0.01814 -0.00637 -0.00067 0.06885 21 R21 0.00478 -0.00571 -0.00081 0.07029 22 R22 -0.00247 -0.00320 -0.00023 0.07325 23 R23 0.12822 -0.14348 0.00060 0.07634 24 R24 0.00244 -0.00641 0.00200 0.08086 25 R25 0.00299 -0.01115 -0.00106 0.08363 26 A1 0.02120 0.03222 -0.00059 0.08569 27 A2 0.01456 0.01392 0.00209 0.08816 28 A3 -0.02611 -0.00942 0.00235 0.09252 29 A4 -0.01791 -0.00877 -0.00023 0.10176 30 A5 -0.02151 -0.03874 0.00057 0.10755 31 A6 0.00600 -0.03722 0.00265 0.11481 32 A7 -0.02250 0.00209 -0.00289 0.12878 33 A8 0.00842 -0.00288 -0.00090 0.13624 34 A9 0.00533 -0.00086 0.00148 0.14697 35 A10 0.00712 -0.00750 -0.00094 0.15657 36 A11 0.00914 0.01147 -0.00170 0.15973 37 A12 -0.00676 -0.00306 -0.00449 0.20002 38 A13 0.02465 0.01923 -0.00279 0.21921 39 A14 0.00221 -0.01661 0.00090 0.24319 40 A15 -0.01379 0.01269 0.00372 0.24774 41 A16 -0.01269 -0.02834 -0.00009 0.24892 42 A17 -0.00101 0.01342 -0.00025 0.25703 43 A18 -0.00073 -0.00272 -0.00362 0.27804 44 A19 -0.00080 0.02965 -0.01724 0.29662 45 A20 -0.01306 -0.01807 -0.00454 0.30649 46 A21 -0.01096 -0.03177 -0.00772 0.34609 47 A22 0.02632 0.02108 0.00874 0.35170 48 A23 -0.00905 -0.02557 0.01160 0.37013 49 A24 -0.01167 -0.02279 -0.00425 0.37109 50 A25 -0.02538 -0.00827 0.00038 0.37229 51 A26 0.01260 0.03029 -0.00004 0.37230 52 A27 0.01127 -0.02562 0.00033 0.37230 53 A28 0.03483 0.01830 -0.00046 0.37231 54 A29 -0.01950 0.00904 0.00192 0.37233 55 A30 -0.01813 -0.02962 0.00002 0.37249 56 A31 -0.00864 -0.00979 0.00220 0.37264 57 A32 -0.00296 0.00182 -0.01005 0.37371 58 A33 0.01339 0.01093 0.01006 0.37898 59 A34 0.02391 -0.02007 0.00361 0.38485 60 A35 0.00954 -0.00878 0.03065 0.40982 61 A36 -0.01473 -0.00080 -0.04447 0.55184 62 A37 0.00432 0.00947 0.00009 0.80211 63 A38 0.06383 -0.05367 -0.06058 0.85093 64 A39 0.02591 -0.02831 0.000001000.00000 65 A40 -0.09022 -0.02167 0.000001000.00000 66 A41 -0.03817 0.01918 0.000001000.00000 67 A42 0.00068 -0.00031 0.000001000.00000 68 A43 0.04298 0.02635 0.000001000.00000 69 A44 -0.08614 0.00493 0.000001000.00000 70 A45 0.02708 -0.03117 0.000001000.00000 71 A46 0.03051 -0.07610 0.000001000.00000 72 A47 0.01302 0.01825 0.000001000.00000 73 A48 0.01811 0.01898 0.000001000.00000 74 A49 -0.02067 0.02671 0.000001000.00000 75 D1 0.06525 0.06536 0.000001000.00000 76 D2 0.06596 0.05510 0.000001000.00000 77 D3 0.06515 0.04957 0.000001000.00000 78 D4 0.02835 -0.01917 0.000001000.00000 79 D5 0.02907 -0.02943 0.000001000.00000 80 D6 0.02826 -0.03496 0.000001000.00000 81 D7 0.03047 0.02391 0.000001000.00000 82 D8 0.03119 0.01364 0.000001000.00000 83 D9 0.03038 0.00811 0.000001000.00000 84 D10 -0.06770 -0.07380 0.000001000.00000 85 D11 -0.08655 -0.09093 0.000001000.00000 86 D12 -0.01927 0.02309 0.000001000.00000 87 D13 -0.03812 0.00597 0.000001000.00000 88 D14 -0.02937 -0.04736 0.000001000.00000 89 D15 -0.04822 -0.06448 0.000001000.00000 90 D16 -0.11139 0.02744 0.000001000.00000 91 D17 -0.12286 0.03537 0.000001000.00000 92 D18 -0.13033 0.03368 0.000001000.00000 93 D19 -0.10119 0.04795 0.000001000.00000 94 D20 -0.11266 0.05588 0.000001000.00000 95 D21 -0.12013 0.05418 0.000001000.00000 96 D22 -0.12243 0.02533 0.000001000.00000 97 D23 -0.13390 0.03326 0.000001000.00000 98 D24 -0.14136 0.03156 0.000001000.00000 99 D25 -0.02054 0.01658 0.000001000.00000 100 D26 -0.01895 -0.01791 0.000001000.00000 101 D27 -0.02665 -0.02362 0.000001000.00000 102 D28 -0.02143 0.02435 0.000001000.00000 103 D29 -0.01983 -0.01014 0.000001000.00000 104 D30 -0.02753 -0.01585 0.000001000.00000 105 D31 -0.02271 0.02578 0.000001000.00000 106 D32 -0.02111 -0.00871 0.000001000.00000 107 D33 -0.02881 -0.01442 0.000001000.00000 108 D34 0.01734 -0.08945 0.000001000.00000 109 D35 0.05612 0.00070 0.000001000.00000 110 D36 0.03471 -0.04535 0.000001000.00000 111 D37 0.00767 -0.06170 0.000001000.00000 112 D38 0.04646 0.02845 0.000001000.00000 113 D39 0.02504 -0.01760 0.000001000.00000 114 D40 0.01624 -0.04967 0.000001000.00000 115 D41 0.05503 0.04048 0.000001000.00000 116 D42 0.03361 -0.00557 0.000001000.00000 117 D43 -0.02395 0.09158 0.000001000.00000 118 D44 -0.01767 0.11318 0.000001000.00000 119 D45 -0.05411 0.00905 0.000001000.00000 120 D46 -0.04783 0.03065 0.000001000.00000 121 D47 -0.04256 0.04507 0.000001000.00000 122 D48 -0.03628 0.06667 0.000001000.00000 123 D49 -0.12975 0.04128 0.000001000.00000 124 D50 -0.11550 0.04403 0.000001000.00000 125 D51 -0.13133 0.03349 0.000001000.00000 126 D52 -0.12549 0.02091 0.000001000.00000 127 D53 -0.11124 0.02366 0.000001000.00000 128 D54 -0.12707 0.01312 0.000001000.00000 129 D55 -0.14751 0.01185 0.000001000.00000 130 D56 -0.13326 0.01460 0.000001000.00000 131 D57 -0.14909 0.00407 0.000001000.00000 132 D58 0.06585 -0.00007 0.000001000.00000 133 D59 0.08497 0.01291 0.000001000.00000 134 D60 0.05978 -0.01430 0.000001000.00000 135 D61 0.07890 -0.00132 0.000001000.00000 136 D62 0.05924 -0.00412 0.000001000.00000 137 D63 0.04458 -0.02750 0.000001000.00000 138 D64 0.00408 -0.04786 0.000001000.00000 139 D65 0.00661 -0.02323 0.000001000.00000 140 D66 -0.00166 -0.12885 0.000001000.00000 141 D67 0.02025 -0.02025 0.000001000.00000 142 D68 0.02278 0.00439 0.000001000.00000 143 D69 0.01451 -0.10123 0.000001000.00000 144 D70 -0.09882 0.02645 0.000001000.00000 145 D71 -0.11968 0.02419 0.000001000.00000 146 D72 0.05973 0.00465 0.000001000.00000 147 D73 0.10369 -0.04133 0.000001000.00000 148 D74 0.12595 0.06503 0.000001000.00000 149 D75 0.08687 0.00798 0.000001000.00000 150 D76 0.13083 -0.03801 0.000001000.00000 151 D77 0.15309 0.06836 0.000001000.00000 152 D78 0.08097 -0.02436 0.000001000.00000 153 D79 0.00138 -0.02477 0.000001000.00000 154 D80 0.02778 0.08939 0.000001000.00000 155 D81 0.01429 0.03878 0.000001000.00000 156 D82 -0.06530 0.03838 0.000001000.00000 157 D83 -0.03889 0.15253 0.000001000.00000 158 D84 0.00519 -0.06213 0.000001000.00000 159 D85 -0.07441 -0.06253 0.000001000.00000 160 D86 -0.04800 0.05162 0.000001000.00000 RFO step: Lambda0=1.799530234D-05 Lambda=-2.19252715D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10076922 RMS(Int)= 0.00452931 Iteration 2 RMS(Cart)= 0.00549574 RMS(Int)= 0.00155591 Iteration 3 RMS(Cart)= 0.00001857 RMS(Int)= 0.00155581 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00155581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82810 -0.00654 0.00000 -0.01424 -0.01489 2.81321 R2 2.63900 0.00004 0.00000 0.01872 0.01758 2.65658 R3 2.08160 0.00087 0.00000 0.00653 0.00653 2.08812 R4 4.04009 -0.00565 0.00000 -0.02010 -0.02096 4.01913 R5 2.89494 -0.01093 0.00000 -0.02630 -0.02544 2.86950 R6 2.13227 -0.00237 0.00000 -0.00853 -0.00853 2.12374 R7 2.12029 0.00014 0.00000 0.00679 0.00679 2.12708 R8 2.81417 -0.00298 0.00000 -0.00085 0.00054 2.81471 R9 2.13235 -0.00218 0.00000 -0.00566 -0.00566 2.12669 R10 2.12297 -0.00115 0.00000 0.00173 0.00173 2.12470 R11 2.69339 -0.02802 0.00000 -0.08653 -0.08674 2.60665 R12 2.09218 -0.00392 0.00000 -0.01193 -0.01193 2.08025 R13 4.12548 -0.00626 0.00000 -0.01538 -0.01422 4.11126 R14 2.65404 -0.01459 0.00000 -0.03677 -0.03822 2.61581 R15 2.08680 -0.00375 0.00000 -0.00909 -0.00909 2.07770 R16 2.07696 -0.00025 0.00000 0.00224 0.00224 2.07920 R17 2.69088 -0.02478 0.00000 -0.07076 -0.07016 2.62072 R18 2.86869 -0.02421 0.00000 -0.09679 -0.09704 2.77165 R19 2.33629 -0.03887 0.00000 -0.05871 -0.05871 2.27758 R20 2.70116 -0.02425 0.00000 -0.06945 -0.06880 2.63236 R21 2.85455 -0.02695 0.00000 -0.09557 -0.09576 2.75879 R22 2.33537 -0.03752 0.00000 -0.05708 -0.05708 2.27829 R23 2.70145 -0.02407 0.00000 -0.06570 -0.06590 2.63555 R24 2.06425 -0.00218 0.00000 -0.00894 -0.00894 2.05531 R25 2.07367 -0.00307 0.00000 -0.01156 -0.01156 2.06212 A1 2.08001 -0.00122 0.00000 0.02248 0.02296 2.10297 A2 2.00058 0.00012 0.00000 0.00495 0.00564 2.00622 A3 1.76620 -0.00059 0.00000 -0.09433 -0.09734 1.66886 A4 2.11572 0.00147 0.00000 -0.01270 -0.01411 2.10161 A5 1.65876 -0.00137 0.00000 0.04290 0.04306 1.70182 A6 1.68056 0.00122 0.00000 0.01367 0.01621 1.69676 A7 1.99496 -0.00402 0.00000 -0.02156 -0.02587 1.96909 A8 1.86989 0.00182 0.00000 0.02243 0.02354 1.89343 A9 1.90214 0.00163 0.00000 0.00258 0.00395 1.90608 A10 1.91157 -0.00052 0.00000 0.01019 0.01317 1.92474 A11 1.91648 0.00168 0.00000 -0.00488 -0.00529 1.91119 A12 1.86387 -0.00039 0.00000 -0.00745 -0.00813 1.85574 A13 1.95736 0.00141 0.00000 0.02216 0.01936 1.97672 A14 1.91703 -0.00067 0.00000 0.00054 0.00219 1.91923 A15 1.92454 -0.00127 0.00000 -0.01513 -0.01527 1.90927 A16 1.88515 -0.00038 0.00000 0.00241 0.00330 1.88844 A17 1.92393 0.00040 0.00000 -0.00564 -0.00486 1.91907 A18 1.85248 0.00046 0.00000 -0.00549 -0.00595 1.84654 A19 2.09933 0.00153 0.00000 0.00730 0.00741 2.10674 A20 2.04122 -0.00016 0.00000 0.00195 0.00241 2.04363 A21 1.62997 -0.00201 0.00000 0.00843 0.00584 1.63581 A22 2.06801 -0.00143 0.00000 0.00906 0.00749 2.07550 A23 1.70242 0.00201 0.00000 -0.01637 -0.01597 1.68645 A24 1.74194 0.00016 0.00000 -0.03707 -0.03514 1.70680 A25 2.06779 0.00285 0.00000 -0.00340 -0.00413 2.06366 A26 2.09938 -0.00230 0.00000 -0.00540 -0.00497 2.09441 A27 2.09443 -0.00048 0.00000 0.00620 0.00634 2.10077 A28 2.03464 -0.00006 0.00000 0.01631 0.01448 2.04912 A29 2.10905 0.00187 0.00000 0.00197 0.00280 2.11185 A30 2.12515 -0.00178 0.00000 -0.01714 -0.01628 2.10887 A31 1.90160 0.00429 0.00000 0.02027 0.01331 1.91491 A32 2.04047 -0.00501 0.00000 -0.01010 -0.01382 2.02665 A33 2.33383 0.00096 0.00000 0.01030 0.00663 2.34047 A34 1.89471 -0.00557 0.00000 -0.03305 -0.03397 1.86074 A35 1.89097 0.00476 0.00000 0.02122 0.01701 1.90798 A36 2.02914 -0.00329 0.00000 -0.01045 -0.01211 2.01704 A37 2.36236 -0.00139 0.00000 -0.00624 -0.00763 2.35474 A38 1.62047 0.00011 0.00000 0.00933 0.01212 1.63259 A39 1.86947 0.00073 0.00000 0.02332 0.02037 1.88983 A40 1.62833 -0.00013 0.00000 -0.05652 -0.05587 1.57247 A41 1.87966 -0.00125 0.00000 -0.00778 -0.00858 1.87108 A42 2.13693 -0.00037 0.00000 -0.00945 -0.00936 2.12758 A43 2.17418 0.00125 0.00000 0.02981 0.03000 2.20418 A44 1.89340 -0.00060 0.00000 -0.05656 -0.05478 1.83862 A45 1.85052 0.00069 0.00000 0.01009 0.00555 1.85607 A46 1.52386 -0.00046 0.00000 -0.01304 -0.01076 1.51311 A47 1.85584 -0.00218 0.00000 -0.00943 -0.00950 1.84634 A48 2.05959 0.00099 0.00000 0.02112 0.02016 2.07975 A49 2.21035 0.00160 0.00000 0.02294 0.02223 2.23259 D1 -0.64975 0.00305 0.00000 0.13938 0.13841 -0.51134 D2 1.47141 0.00113 0.00000 0.15468 0.15512 1.62653 D3 -2.80115 0.00245 0.00000 0.15904 0.16019 -2.64096 D4 2.92178 0.00180 0.00000 0.10853 0.10640 3.02818 D5 -1.24024 -0.00012 0.00000 0.12382 0.12311 -1.11713 D6 0.77039 0.00120 0.00000 0.12818 0.12817 0.89856 D7 1.13577 0.00067 0.00000 0.13977 0.13555 1.27132 D8 -3.02626 -0.00125 0.00000 0.15506 0.15226 -2.87400 D9 -1.01563 0.00007 0.00000 0.15942 0.15732 -0.85830 D10 0.67558 -0.00080 0.00000 -0.03172 -0.03285 0.64273 D11 -2.64409 -0.00086 0.00000 -0.02648 -0.02814 -2.67223 D12 -2.92505 0.00014 0.00000 0.00646 0.00657 -2.91848 D13 0.03847 0.00008 0.00000 0.01170 0.01127 0.04974 D14 -1.17118 0.00102 0.00000 0.04727 0.04972 -1.12146 D15 1.79233 0.00096 0.00000 0.05251 0.05442 1.84676 D16 -2.85022 -0.00039 0.00000 -0.12978 -0.12718 -2.97740 D17 -0.86298 -0.00283 0.00000 -0.16179 -0.15977 -1.02275 D18 1.36157 -0.00120 0.00000 -0.14027 -0.13898 1.22259 D19 -0.73686 -0.00218 0.00000 -0.11510 -0.11441 -0.85126 D20 1.25038 -0.00462 0.00000 -0.14711 -0.14700 1.10338 D21 -2.80825 -0.00298 0.00000 -0.12559 -0.12621 -2.93446 D22 1.39636 -0.00072 0.00000 -0.11771 -0.11660 1.27976 D23 -2.89958 -0.00316 0.00000 -0.14972 -0.14920 -3.04878 D24 -0.67503 -0.00153 0.00000 -0.12820 -0.12841 -0.80344 D25 0.03677 0.00011 0.00000 -0.12938 -0.12978 -0.09301 D26 2.13318 0.00010 0.00000 -0.11149 -0.11109 2.02209 D27 -2.11441 -0.00048 0.00000 -0.12677 -0.12590 -2.24031 D28 -2.06128 0.00085 0.00000 -0.15117 -0.15195 -2.21324 D29 0.03512 0.00084 0.00000 -0.13328 -0.13327 -0.09814 D30 2.07072 0.00026 0.00000 -0.14856 -0.14807 1.92264 D31 2.18041 0.00065 0.00000 -0.14526 -0.14667 2.03374 D32 -2.00637 0.00064 0.00000 -0.12738 -0.12799 -2.13436 D33 0.02922 0.00005 0.00000 -0.14265 -0.14279 -0.11357 D34 0.55058 0.00133 0.00000 0.06782 0.06922 0.61981 D35 -3.00233 0.00085 0.00000 0.11787 0.11949 -2.88283 D36 -1.20816 -0.00007 0.00000 0.08063 0.08313 -1.12503 D37 -1.56428 0.00154 0.00000 0.05165 0.05174 -1.51254 D38 1.16600 0.00106 0.00000 0.10170 0.10201 1.26800 D39 2.96016 0.00014 0.00000 0.06446 0.06564 3.02581 D40 2.70211 0.00099 0.00000 0.05987 0.05958 2.76169 D41 -0.85080 0.00050 0.00000 0.10992 0.10984 -0.74095 D42 0.94337 -0.00041 0.00000 0.07267 0.07348 1.01685 D43 -0.57321 -0.00086 0.00000 0.03341 0.03403 -0.53918 D44 2.79009 -0.00116 0.00000 0.04577 0.04668 2.83677 D45 2.98589 -0.00067 0.00000 -0.01575 -0.01596 2.96993 D46 0.06601 -0.00098 0.00000 -0.00339 -0.00332 0.06269 D47 1.14450 -0.00166 0.00000 0.03497 0.03270 1.17720 D48 -1.77538 -0.00196 0.00000 0.04733 0.04535 -1.73003 D49 -3.04503 -0.00047 0.00000 -0.11727 -0.11839 3.11977 D50 1.32707 0.00069 0.00000 -0.11601 -0.11710 1.20997 D51 -0.90286 -0.00084 0.00000 -0.13128 -0.13167 -1.03453 D52 1.12355 -0.00195 0.00000 -0.12388 -0.12464 0.99891 D53 -0.78753 -0.00079 0.00000 -0.12262 -0.12335 -0.91088 D54 -3.01746 -0.00233 0.00000 -0.13788 -0.13792 3.12781 D55 -0.98377 -0.00106 0.00000 -0.11926 -0.12008 -1.10385 D56 -2.89486 0.00010 0.00000 -0.11800 -0.11880 -3.01365 D57 1.15840 -0.00144 0.00000 -0.13327 -0.13336 1.02504 D58 -0.05974 0.00118 0.00000 -0.04049 -0.04099 -0.10073 D59 -3.02149 0.00084 0.00000 -0.04793 -0.04778 -3.06927 D60 2.86079 0.00125 0.00000 -0.05432 -0.05517 2.80562 D61 -0.10096 0.00091 0.00000 -0.06176 -0.06196 -0.16292 D62 0.05335 0.00028 0.00000 0.15829 0.15656 0.20991 D63 -2.97665 -0.00162 0.00000 0.00141 0.00060 -2.97606 D64 1.92236 0.00029 0.00000 -0.14485 -0.14809 1.77427 D65 -0.06138 0.00085 0.00000 -0.12545 -0.12587 -0.18725 D66 -2.66797 -0.00022 0.00000 -0.18466 -0.18540 -2.85337 D67 -1.35706 0.00216 0.00000 0.04727 0.04523 -1.31183 D68 2.94239 0.00272 0.00000 0.06667 0.06745 3.00984 D69 0.33579 0.00165 0.00000 0.00746 0.00793 0.34372 D70 -0.02548 -0.00130 0.00000 -0.12984 -0.12790 -0.15338 D71 3.08189 0.00060 0.00000 -0.02053 -0.01818 3.06371 D72 -1.91559 0.00135 0.00000 0.02416 0.02686 -1.88873 D73 -0.01367 0.00197 0.00000 0.05097 0.05131 0.03764 D74 2.69682 0.00148 0.00000 0.08651 0.08634 2.78316 D75 1.26968 -0.00107 0.00000 -0.11544 -0.11305 1.15663 D76 -3.11158 -0.00045 0.00000 -0.08863 -0.08860 3.08301 D77 -0.40110 -0.00094 0.00000 -0.05309 -0.05356 -0.45466 D78 -0.24443 -0.00052 0.00000 0.12339 0.12441 -0.12002 D79 1.76854 -0.00188 0.00000 0.05938 0.06071 1.82925 D80 -1.96867 -0.00111 0.00000 0.12314 0.12496 -1.84371 D81 -1.96860 -0.00046 0.00000 0.10721 0.10658 -1.86202 D82 0.04437 -0.00182 0.00000 0.04320 0.04288 0.08725 D83 2.59035 -0.00105 0.00000 0.10696 0.10713 2.69748 D84 1.61562 0.00056 0.00000 0.08317 0.08241 1.69803 D85 -2.65460 -0.00080 0.00000 0.01916 0.01872 -2.63588 D86 -0.10862 -0.00003 0.00000 0.08292 0.08296 -0.02566 Item Value Threshold Converged? Maximum Force 0.038874 0.000450 NO RMS Force 0.006922 0.000300 NO Maximum Displacement 0.363343 0.001800 NO RMS Displacement 0.101597 0.001200 NO Predicted change in Energy=-2.212695D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.557008 -0.521274 -1.446964 2 6 0 -3.240971 -1.196897 -1.613612 3 6 0 -2.074366 -0.331162 -1.171687 4 6 0 -2.479424 1.049249 -0.785752 5 6 0 -3.682559 1.278888 -0.151381 6 6 0 -4.743909 0.436892 -0.435399 7 1 0 -1.556339 -0.804425 -0.291806 8 1 0 -3.256791 -2.156919 -1.029566 9 1 0 -3.106913 -1.485540 -2.693285 10 1 0 -5.420070 -1.073356 -1.860877 11 1 0 -1.679473 1.800359 -0.697912 12 1 0 -3.851503 2.226089 0.380698 13 1 0 -5.740202 0.621014 -0.006345 14 1 0 -1.307471 -0.290569 -1.992889 15 6 0 -5.415759 1.781320 -2.958984 16 8 0 -4.966303 2.966208 -2.395680 17 6 0 -3.574600 2.906688 -2.400448 18 6 0 -3.149879 1.565387 -2.790064 19 6 0 -4.303106 0.831947 -3.067997 20 1 0 -2.152600 1.367847 -3.176500 21 1 0 -4.405274 -0.033891 -3.724243 22 8 0 -6.594669 1.723399 -3.202757 23 8 0 -3.009969 3.900944 -2.018133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488688 0.000000 3 C 2.505081 1.518473 0.000000 4 C 2.687024 2.512066 1.489481 0.000000 5 C 2.384068 2.909060 2.493907 1.379382 0.000000 6 C 1.405801 2.513220 2.873758 2.371839 1.384228 7 H 3.227782 2.176968 1.125398 2.128891 2.980054 8 H 2.130756 1.123835 2.179843 3.308060 3.571731 9 H 2.141471 1.125602 2.171175 3.233818 3.799303 10 H 1.104987 2.196560 3.495651 3.782691 3.387385 11 H 3.772435 3.501474 2.218961 1.100819 2.140789 12 H 3.374328 4.008348 3.479605 2.151316 1.099473 13 H 2.186356 3.483427 3.962703 3.379872 2.165117 14 H 3.303142 2.168802 1.124343 2.150759 3.390485 15 C 2.885411 3.925494 4.338424 3.725712 3.337522 16 O 3.637322 4.573821 4.553472 3.528621 3.087381 17 C 3.691230 4.191638 3.774153 2.693833 2.778433 18 C 2.852732 3.003755 2.715284 2.175585 2.707116 19 C 2.126833 2.712854 3.148984 2.929451 3.015209 20 H 3.513011 3.194539 2.629074 2.433925 3.391169 21 H 2.333787 2.676368 3.469445 3.676523 3.874409 22 O 3.503345 4.722373 5.364663 4.819920 4.241329 23 O 4.719700 5.119079 4.416169 3.151571 3.288208 6 7 8 9 10 6 C 0.000000 7 H 3.423754 0.000000 8 H 3.048345 2.294574 0.000000 9 H 3.387263 2.938587 1.800326 0.000000 10 H 2.184040 4.178843 2.558313 2.492688 0.000000 11 H 3.364330 2.639126 4.272936 4.100760 4.858271 12 H 2.159543 3.860577 4.642552 4.876472 4.286187 13 H 1.100268 4.429230 3.864094 4.311778 2.532324 14 H 3.842405 1.794342 2.865502 2.270793 4.188515 15 C 2.937235 5.356775 4.888101 4.009208 3.058600 16 O 3.207740 5.501983 5.570918 4.833628 4.100000 17 C 3.365798 4.721453 5.255516 4.426755 4.420142 18 C 3.059228 3.794294 4.119023 3.052764 3.602794 19 C 2.698323 4.234346 3.766072 2.634774 2.516928 20 H 3.885253 3.660021 4.272299 3.047299 4.285639 21 H 3.339581 4.526784 3.617671 2.203611 2.362717 22 O 3.569129 6.344155 5.560671 4.766686 3.316951 23 O 4.184644 5.218596 6.142955 5.429497 5.529645 11 12 13 14 15 11 H 0.000000 12 H 2.462186 0.000000 13 H 4.284698 2.508635 0.000000 14 H 2.487435 4.294134 4.942312 0.000000 15 C 4.367223 3.714592 3.188989 4.701500 0.000000 16 O 3.878771 3.082017 3.436244 4.914864 1.386824 17 C 2.777427 2.876572 3.955486 3.940614 2.228965 18 C 2.567957 3.313991 3.917997 2.733958 2.282406 19 C 3.665866 3.747143 3.388724 3.374868 1.466694 20 H 2.560139 4.034416 4.845465 2.205793 3.296435 21 H 4.466894 4.718550 4.004210 3.558069 2.213977 22 O 5.517184 4.540794 3.487466 5.785699 1.205242 23 O 2.815254 3.044291 4.717987 4.524148 3.341531 16 17 18 19 20 16 O 0.000000 17 C 1.392983 0.000000 18 C 2.327495 1.459890 0.000000 19 C 2.333862 2.298020 1.394674 0.000000 20 H 3.328868 2.234362 1.087621 2.218927 0.000000 21 H 3.328728 3.330084 2.237498 1.091225 2.709139 22 O 2.201709 3.341360 3.473019 2.462541 4.456353 23 O 2.200798 1.205619 2.463793 3.491871 2.914356 21 22 23 21 H 0.000000 22 O 2.855427 0.000000 23 O 4.510057 4.358338 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 -1.251338 1.400149 0.296943 2 6 0 -2.346514 0.831843 -0.536008 3 6 0 -2.412448 -0.683668 -0.467884 4 6 0 -1.296031 -1.286459 0.312378 5 6 0 -0.789883 -0.648454 1.425687 6 6 0 -0.819471 0.735087 1.457744 7 1 0 -3.383286 -1.005309 0.001734 8 1 0 -3.320292 1.279681 -0.198070 9 1 0 -2.204127 1.154120 -1.605047 10 1 0 -1.098914 2.488999 0.186629 11 1 0 -1.132497 -2.369140 0.198970 12 1 0 -0.183396 -1.208385 2.151972 13 1 0 -0.366531 1.289567 2.293200 14 1 0 -2.422675 -1.104156 -1.510588 15 6 0 1.561817 1.040472 -0.234462 16 8 0 2.042272 -0.143283 0.305139 17 6 0 1.325663 -1.175072 -0.296762 18 6 0 0.231683 -0.609840 -1.080981 19 6 0 0.328590 0.778064 -0.983784 20 1 0 -0.249233 -1.167062 -1.881694 21 1 0 -0.033908 1.526703 -1.690118 22 8 0 2.183615 2.037194 0.034832 23 8 0 1.674419 -2.291131 -0.002998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2855710 0.8803764 0.6733789 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.5146979151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999208 -0.035846 -0.001156 0.017211 Ang= -4.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.424266164358E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008717721 0.001586958 0.008717225 2 6 -0.000093054 0.001177373 -0.003496019 3 6 0.005316967 -0.000217361 0.000298660 4 6 0.016817658 -0.002098848 -0.006759177 5 6 -0.003339529 0.008881028 0.007817474 6 6 -0.011465354 -0.015545741 -0.010837500 7 1 -0.001208557 -0.000015143 0.000881237 8 1 0.000163283 0.000565964 0.001386045 9 1 0.000400952 -0.001033261 0.001060238 10 1 -0.000455570 0.001106499 0.002883404 11 1 0.002976494 0.000118724 -0.001072788 12 1 -0.000103111 0.000053432 0.005105890 13 1 -0.000569256 0.000299122 -0.001837586 14 1 0.000112715 0.000441089 0.000616138 15 6 -0.005394353 -0.010684358 0.011907487 16 8 -0.011701255 0.023674180 -0.001285362 17 6 0.001584425 -0.002085867 0.006165238 18 6 0.024744657 -0.013405913 -0.003511672 19 6 0.003386911 -0.023589647 -0.012539945 20 1 0.004041804 -0.000742325 -0.000834130 21 1 0.002716313 -0.001496452 -0.004069885 22 8 -0.041419042 -0.002894350 -0.010669424 23 8 0.022204625 0.035904896 0.010074452 ------------------------------------------------------------------- Cartesian Forces: Max 0.041419042 RMS 0.010461780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043204095 RMS 0.007782074 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 --- -0.10577 -0.00828 0.00525 0.00647 0.00907 Eigenvalues --- 0.01400 0.01730 0.01826 0.02085 0.02262 Eigenvalues --- 0.02310 0.03255 0.03505 0.03592 0.03694 Eigenvalues --- 0.04140 0.04869 0.05061 0.05630 0.07033 Eigenvalues --- 0.07182 0.07553 0.07608 0.08167 0.08356 Eigenvalues --- 0.08544 0.08885 0.09272 0.10253 0.10912 Eigenvalues --- 0.11389 0.13140 0.13480 0.14635 0.15621 Eigenvalues --- 0.15982 0.20081 0.21792 0.24309 0.24820 Eigenvalues --- 0.24939 0.25619 0.27712 0.30124 0.30626 Eigenvalues --- 0.34459 0.35182 0.37080 0.37124 0.37229 Eigenvalues --- 0.37230 0.37230 0.37231 0.37238 0.37249 Eigenvalues --- 0.37267 0.37452 0.37831 0.38315 0.42362 Eigenvalues --- 0.56508 0.80212 0.884021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 D83 R11 R2 1 0.59319 0.58933 0.14995 -0.14577 -0.14562 R23 D66 R14 D44 D69 1 -0.14282 -0.12703 0.11758 0.11154 -0.10337 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03158 -0.05272 -0.00193 -0.10577 2 R2 0.14797 -0.14562 -0.00637 -0.00828 3 R3 0.00105 -0.00577 0.00070 0.00525 4 R4 -0.48694 0.59319 -0.00050 0.00647 5 R5 -0.00208 -0.01758 -0.00041 0.00907 6 R6 0.00161 0.00135 -0.00413 0.01400 7 R7 0.00167 0.00121 -0.00381 0.01730 8 R8 0.03472 -0.02767 -0.00215 0.01826 9 R9 0.00166 0.00052 0.00010 0.02085 10 R10 0.00163 0.00452 -0.00080 0.02262 11 R11 0.07481 -0.14577 -0.00007 0.02310 12 R12 0.00092 -0.00207 0.00013 0.03255 13 R13 -0.44335 0.58933 0.00140 0.03505 14 R14 -0.11855 0.11758 -0.00004 0.03592 15 R15 0.00088 -0.00019 0.00291 0.03694 16 R16 0.00091 -0.00275 0.00119 0.04140 17 R17 0.00146 -0.00446 -0.00171 0.04869 18 R18 -0.01370 -0.00278 -0.00234 0.05061 19 R19 -0.00159 -0.00203 -0.00385 0.05630 20 R20 0.01686 -0.00715 -0.00047 0.07033 21 R21 0.00405 -0.00528 0.00040 0.07182 22 R22 -0.00158 -0.00256 0.00024 0.07553 23 R23 0.12704 -0.14282 0.00036 0.07608 24 R24 0.00053 -0.00643 0.00447 0.08167 25 R25 0.00064 -0.01114 -0.00226 0.08356 26 A1 0.01465 0.02690 -0.00034 0.08544 27 A2 0.01544 0.01171 0.00318 0.08885 28 A3 -0.02087 -0.00494 0.00215 0.09272 29 A4 -0.02335 -0.00580 0.00186 0.10253 30 A5 -0.01555 -0.03797 -0.00155 0.10912 31 A6 0.02082 -0.03763 -0.00109 0.11389 32 A7 -0.02598 0.00317 0.00091 0.13140 33 A8 0.00725 -0.00433 -0.00020 0.13480 34 A9 0.00876 0.00014 0.00002 0.14635 35 A10 0.00980 -0.00726 0.00040 0.15621 36 A11 0.00632 0.01087 -0.00045 0.15982 37 A12 -0.00492 -0.00305 0.00399 0.20081 38 A13 0.02217 0.01910 0.00261 0.21792 39 A14 0.00280 -0.01774 0.00133 0.24309 40 A15 -0.01489 0.01407 -0.00609 0.24820 41 A16 -0.00832 -0.02719 0.00129 0.24939 42 A17 -0.00456 0.01257 -0.00374 0.25619 43 A18 0.00155 -0.00279 0.00439 0.27712 44 A19 -0.00351 0.02836 0.01704 0.30124 45 A20 -0.01499 -0.01834 0.01009 0.30626 46 A21 -0.00762 -0.03327 -0.00255 0.34459 47 A22 0.02208 0.01818 -0.00714 0.35182 48 A23 -0.00063 -0.02294 -0.00647 0.37080 49 A24 -0.00247 -0.02251 0.00228 0.37124 50 A25 -0.02887 -0.00630 0.00046 0.37229 51 A26 0.01464 0.02975 0.00007 0.37230 52 A27 0.01422 -0.02701 0.00056 0.37230 53 A28 0.03382 0.01693 -0.00001 0.37231 54 A29 -0.01748 0.00946 -0.00197 0.37238 55 A30 -0.01796 -0.02845 0.00056 0.37249 56 A31 -0.00789 -0.00976 -0.00135 0.37267 57 A32 0.00120 -0.00179 0.00740 0.37452 58 A33 0.00562 0.01056 -0.00111 0.37831 59 A34 0.01652 -0.01864 0.00246 0.38315 60 A35 0.01133 -0.00968 -0.04020 0.42362 61 A36 -0.00777 0.00011 0.04140 0.56508 62 A37 -0.00192 0.00984 0.00096 0.80212 63 A38 0.08257 -0.05924 0.07437 0.88402 64 A39 0.02321 -0.02673 0.000001000.00000 65 A40 -0.08147 -0.01651 0.000001000.00000 66 A41 -0.04172 0.02235 0.000001000.00000 67 A42 -0.00051 -0.00311 0.000001000.00000 68 A43 0.03794 0.02198 0.000001000.00000 69 A44 -0.08503 0.00960 0.000001000.00000 70 A45 0.02176 -0.03058 0.000001000.00000 71 A46 0.05055 -0.07885 0.000001000.00000 72 A47 0.01434 0.01594 0.000001000.00000 73 A48 0.01466 0.01412 0.000001000.00000 74 A49 -0.02936 0.02683 0.000001000.00000 75 D1 0.04210 0.06200 0.000001000.00000 76 D2 0.04247 0.05179 0.000001000.00000 77 D3 0.04529 0.04588 0.000001000.00000 78 D4 0.02995 -0.02221 0.000001000.00000 79 D5 0.03032 -0.03241 0.000001000.00000 80 D6 0.03313 -0.03832 0.000001000.00000 81 D7 0.01403 0.02013 0.000001000.00000 82 D8 0.01440 0.00992 0.000001000.00000 83 D9 0.01721 0.00401 0.000001000.00000 84 D10 -0.05750 -0.07436 0.000001000.00000 85 D11 -0.06955 -0.09049 0.000001000.00000 86 D12 -0.03529 0.01895 0.000001000.00000 87 D13 -0.04734 0.00283 0.000001000.00000 88 D14 -0.02665 -0.05144 0.000001000.00000 89 D15 -0.03870 -0.06757 0.000001000.00000 90 D16 -0.10202 0.02739 0.000001000.00000 91 D17 -0.11325 0.03670 0.000001000.00000 92 D18 -0.12407 0.03411 0.000001000.00000 93 D19 -0.09455 0.04647 0.000001000.00000 94 D20 -0.10577 0.05578 0.000001000.00000 95 D21 -0.11659 0.05319 0.000001000.00000 96 D22 -0.11744 0.02281 0.000001000.00000 97 D23 -0.12866 0.03212 0.000001000.00000 98 D24 -0.13948 0.02953 0.000001000.00000 99 D25 -0.00936 0.01692 0.000001000.00000 100 D26 -0.00284 -0.01777 0.000001000.00000 101 D27 -0.00792 -0.02312 0.000001000.00000 102 D28 -0.00779 0.02553 0.000001000.00000 103 D29 -0.00127 -0.00917 0.000001000.00000 104 D30 -0.00635 -0.01452 0.000001000.00000 105 D31 -0.01125 0.02703 0.000001000.00000 106 D32 -0.00474 -0.00767 0.000001000.00000 107 D33 -0.00982 -0.01301 0.000001000.00000 108 D34 0.03003 -0.09276 0.000001000.00000 109 D35 0.04537 -0.00391 0.000001000.00000 110 D36 0.03606 -0.05018 0.000001000.00000 111 D37 0.01780 -0.06335 0.000001000.00000 112 D38 0.03314 0.02551 0.000001000.00000 113 D39 0.02383 -0.02077 0.000001000.00000 114 D40 0.02300 -0.05163 0.000001000.00000 115 D41 0.03834 0.03722 0.000001000.00000 116 D42 0.02903 -0.00906 0.000001000.00000 117 D43 -0.04697 0.09094 0.000001000.00000 118 D44 -0.04874 0.11154 0.000001000.00000 119 D45 -0.05496 0.00783 0.000001000.00000 120 D46 -0.05673 0.02842 0.000001000.00000 121 D47 -0.05708 0.04329 0.000001000.00000 122 D48 -0.05885 0.06389 0.000001000.00000 123 D49 -0.11783 0.03967 0.000001000.00000 124 D50 -0.10818 0.04269 0.000001000.00000 125 D51 -0.12102 0.03293 0.000001000.00000 126 D52 -0.11281 0.02006 0.000001000.00000 127 D53 -0.10317 0.02308 0.000001000.00000 128 D54 -0.11601 0.01332 0.000001000.00000 129 D55 -0.13492 0.01136 0.000001000.00000 130 D56 -0.12528 0.01439 0.000001000.00000 131 D57 -0.13812 0.00462 0.000001000.00000 132 D58 0.07659 -0.00280 0.000001000.00000 133 D59 0.08858 0.00933 0.000001000.00000 134 D60 0.07840 -0.01557 0.000001000.00000 135 D61 0.09039 -0.00344 0.000001000.00000 136 D62 0.04816 -0.00938 0.000001000.00000 137 D63 0.02777 -0.02780 0.000001000.00000 138 D64 0.01821 -0.04338 0.000001000.00000 139 D65 0.02356 -0.01979 0.000001000.00000 140 D66 0.03349 -0.12703 0.000001000.00000 141 D67 0.04399 -0.01971 0.000001000.00000 142 D68 0.04934 0.00387 0.000001000.00000 143 D69 0.05926 -0.10337 0.000001000.00000 144 D70 -0.09907 0.02877 0.000001000.00000 145 D71 -0.11704 0.02518 0.000001000.00000 146 D72 0.06736 0.00554 0.000001000.00000 147 D73 0.11364 -0.03975 0.000001000.00000 148 D74 0.11199 0.06236 0.000001000.00000 149 D75 0.09012 0.00918 0.000001000.00000 150 D76 0.13640 -0.03611 0.000001000.00000 151 D77 0.13474 0.06600 0.000001000.00000 152 D78 0.08466 -0.03695 0.000001000.00000 153 D79 0.00439 -0.03220 0.000001000.00000 154 D80 0.01131 0.08256 0.000001000.00000 155 D81 0.00005 0.03044 0.000001000.00000 156 D82 -0.08022 0.03519 0.000001000.00000 157 D83 -0.07330 0.14995 0.000001000.00000 158 D84 0.01434 -0.07011 0.000001000.00000 159 D85 -0.06593 -0.06536 0.000001000.00000 160 D86 -0.05901 0.04940 0.000001000.00000 RFO step: Lambda0=3.513823071D-05 Lambda=-2.01654311D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07224051 RMS(Int)= 0.00239054 Iteration 2 RMS(Cart)= 0.00309249 RMS(Int)= 0.00081973 Iteration 3 RMS(Cart)= 0.00000529 RMS(Int)= 0.00081971 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81321 0.00522 0.00000 -0.00002 -0.00021 2.81300 R2 2.65658 -0.00938 0.00000 -0.04134 -0.04149 2.61509 R3 2.08812 -0.00128 0.00000 -0.00256 -0.00256 2.08556 R4 4.01913 0.00387 0.00000 0.04238 0.04191 4.06104 R5 2.86950 0.00539 0.00000 -0.00340 -0.00281 2.86669 R6 2.12374 0.00023 0.00000 -0.00451 -0.00451 2.11923 R7 2.12708 -0.00070 0.00000 0.00017 0.00017 2.12724 R8 2.81471 -0.00016 0.00000 -0.01100 -0.01022 2.80449 R9 2.12669 0.00014 0.00000 -0.00323 -0.00323 2.12347 R10 2.12470 -0.00036 0.00000 -0.00015 -0.00015 2.12456 R11 2.60665 0.01767 0.00000 0.01495 0.01514 2.62180 R12 2.08025 0.00216 0.00000 0.00209 0.00209 2.08233 R13 4.11126 0.00234 0.00000 0.03684 0.03690 4.14816 R14 2.61581 0.01663 0.00000 0.02569 0.02570 2.64151 R15 2.07770 0.00253 0.00000 0.00317 0.00317 2.08087 R16 2.07920 -0.00015 0.00000 -0.00195 -0.00195 2.07726 R17 2.62072 0.03100 0.00000 0.07344 0.07379 2.69451 R18 2.77165 0.03097 0.00000 0.08983 0.08994 2.86159 R19 2.27758 0.04281 0.00000 0.04883 0.04883 2.32641 R20 2.63236 0.02971 0.00000 0.06660 0.06667 2.69902 R21 2.75879 0.03237 0.00000 0.09281 0.09252 2.85131 R22 2.27829 0.04320 0.00000 0.05048 0.05048 2.32877 R23 2.63555 0.02818 0.00000 0.05077 0.04985 2.68540 R24 2.05531 0.00414 0.00000 0.01041 0.01041 2.06572 R25 2.06212 0.00338 0.00000 0.00671 0.00671 2.06883 A1 2.10297 -0.00081 0.00000 0.01367 0.01267 2.11564 A2 2.00622 0.00174 0.00000 0.01898 0.01987 2.02609 A3 1.66886 -0.00102 0.00000 -0.07964 -0.08049 1.58836 A4 2.10161 -0.00126 0.00000 -0.01870 -0.01924 2.08237 A5 1.70182 0.00184 0.00000 0.02801 0.02845 1.73027 A6 1.69676 -0.00005 0.00000 0.01512 0.01647 1.71323 A7 1.96909 0.00493 0.00000 0.00992 0.00687 1.97596 A8 1.89343 -0.00232 0.00000 0.00195 0.00267 1.89610 A9 1.90608 -0.00022 0.00000 0.00587 0.00704 1.91313 A10 1.92474 -0.00174 0.00000 -0.01359 -0.01226 1.91248 A11 1.91119 -0.00168 0.00000 -0.00514 -0.00475 1.90644 A12 1.85574 0.00081 0.00000 0.00067 0.00013 1.85588 A13 1.97672 -0.00018 0.00000 0.00495 0.00262 1.97934 A14 1.91923 -0.00098 0.00000 -0.01163 -0.01110 1.90813 A15 1.90927 0.00125 0.00000 0.00538 0.00606 1.91533 A16 1.88844 0.00012 0.00000 -0.01557 -0.01471 1.87373 A17 1.91907 -0.00051 0.00000 0.00879 0.00921 1.92828 A18 1.84654 0.00031 0.00000 0.00805 0.00779 1.85432 A19 2.10674 -0.00351 0.00000 -0.02176 -0.02188 2.08486 A20 2.04363 0.00030 0.00000 -0.00300 -0.00240 2.04123 A21 1.63581 0.00209 0.00000 0.02668 0.02568 1.66149 A22 2.07550 0.00298 0.00000 0.02630 0.02600 2.10150 A23 1.68645 -0.00099 0.00000 -0.02068 -0.02055 1.66590 A24 1.70680 -0.00054 0.00000 -0.01093 -0.01015 1.69665 A25 2.06366 -0.00190 0.00000 -0.00269 -0.00311 2.06055 A26 2.09441 0.00195 0.00000 0.00818 0.00831 2.10272 A27 2.10077 0.00020 0.00000 -0.00170 -0.00164 2.09913 A28 2.04912 0.00166 0.00000 0.01648 0.01561 2.06473 A29 2.11185 -0.00177 0.00000 -0.00824 -0.00793 2.10393 A30 2.10887 0.00035 0.00000 -0.00452 -0.00425 2.10462 A31 1.91491 -0.00647 0.00000 -0.02248 -0.02496 1.88996 A32 2.02665 0.00499 0.00000 0.01811 0.01707 2.04371 A33 2.34047 0.00172 0.00000 0.00903 0.00789 2.34835 A34 1.86074 0.00751 0.00000 0.03417 0.03312 1.89385 A35 1.90798 -0.00538 0.00000 -0.01330 -0.01523 1.89275 A36 2.01704 0.00481 0.00000 0.01907 0.01924 2.03628 A37 2.35474 0.00076 0.00000 -0.00117 -0.00096 2.35378 A38 1.63259 0.00224 0.00000 0.04068 0.04233 1.67492 A39 1.88983 -0.00161 0.00000 0.00365 0.00135 1.89118 A40 1.57247 -0.00014 0.00000 -0.03860 -0.03757 1.53489 A41 1.87108 0.00141 0.00000 0.00200 0.00170 1.87278 A42 2.12758 -0.00101 0.00000 -0.01584 -0.01531 2.11227 A43 2.20418 -0.00058 0.00000 0.01338 0.01306 2.21724 A44 1.83862 -0.00289 0.00000 -0.06380 -0.06240 1.77621 A45 1.85607 -0.00081 0.00000 -0.00177 -0.00382 1.85226 A46 1.51311 0.00171 0.00000 -0.00082 0.00044 1.51355 A47 1.84634 0.00407 0.00000 0.02229 0.02205 1.86839 A48 2.07975 -0.00075 0.00000 0.01916 0.01855 2.09830 A49 2.23259 -0.00273 0.00000 -0.01001 -0.01107 2.22152 D1 -0.51134 -0.00073 0.00000 0.12370 0.12356 -0.38777 D2 1.62653 -0.00132 0.00000 0.11438 0.11442 1.74096 D3 -2.64096 -0.00175 0.00000 0.11939 0.11987 -2.52109 D4 3.02818 0.00040 0.00000 0.09158 0.09075 3.11893 D5 -1.11713 -0.00019 0.00000 0.08226 0.08161 -1.03553 D6 0.89856 -0.00062 0.00000 0.08726 0.08705 0.98562 D7 1.27132 0.00063 0.00000 0.11028 0.10935 1.38067 D8 -2.87400 0.00004 0.00000 0.10096 0.10021 -2.77378 D9 -0.85830 -0.00039 0.00000 0.10596 0.10566 -0.75264 D10 0.64273 -0.00210 0.00000 -0.05992 -0.06013 0.58260 D11 -2.67223 -0.00052 0.00000 -0.03631 -0.03669 -2.70892 D12 -2.91848 -0.00260 0.00000 -0.01699 -0.01712 -2.93560 D13 0.04974 -0.00102 0.00000 0.00662 0.00633 0.05607 D14 -1.12146 -0.00184 0.00000 0.01368 0.01471 -1.10676 D15 1.84676 -0.00026 0.00000 0.03729 0.03815 1.88491 D16 -2.97740 -0.00054 0.00000 -0.09181 -0.09030 -3.06769 D17 -1.02275 0.00246 0.00000 -0.09479 -0.09295 -1.11570 D18 1.22259 0.00002 0.00000 -0.10590 -0.10506 1.11753 D19 -0.85126 -0.00123 0.00000 -0.08944 -0.08956 -0.94082 D20 1.10338 0.00176 0.00000 -0.09243 -0.09221 1.01117 D21 -2.93446 -0.00068 0.00000 -0.10353 -0.10433 -3.03879 D22 1.27976 -0.00212 0.00000 -0.09874 -0.09826 1.18150 D23 -3.04878 0.00088 0.00000 -0.10173 -0.10092 3.13348 D24 -0.80344 -0.00156 0.00000 -0.11283 -0.11303 -0.91647 D25 -0.09301 -0.00092 0.00000 -0.12456 -0.12491 -0.21792 D26 2.02209 -0.00159 0.00000 -0.14959 -0.14985 1.87224 D27 -2.24031 -0.00106 0.00000 -0.14339 -0.14333 -2.38364 D28 -2.21324 -0.00009 0.00000 -0.12414 -0.12422 -2.33746 D29 -0.09814 -0.00076 0.00000 -0.14916 -0.14915 -0.24730 D30 1.92264 -0.00023 0.00000 -0.14296 -0.14264 1.78001 D31 2.03374 0.00094 0.00000 -0.11400 -0.11462 1.91912 D32 -2.13436 0.00026 0.00000 -0.13902 -0.13955 -2.27391 D33 -0.11357 0.00080 0.00000 -0.13282 -0.13304 -0.24660 D34 0.61981 -0.00123 0.00000 0.06583 0.06544 0.68525 D35 -2.88283 -0.00131 0.00000 0.07614 0.07618 -2.80666 D36 -1.12503 -0.00076 0.00000 0.07746 0.07793 -1.04710 D37 -1.51254 0.00004 0.00000 0.08849 0.08813 -1.42441 D38 1.26800 -0.00003 0.00000 0.09879 0.09886 1.36687 D39 3.02581 0.00052 0.00000 0.10011 0.10061 3.12642 D40 2.76169 -0.00012 0.00000 0.08287 0.08222 2.84391 D41 -0.74095 -0.00019 0.00000 0.09317 0.09296 -0.64800 D42 1.01685 0.00036 0.00000 0.09449 0.09471 1.11156 D43 -0.53918 -0.00063 0.00000 0.00251 0.00256 -0.53662 D44 2.83677 -0.00184 0.00000 -0.01514 -0.01476 2.82202 D45 2.96993 0.00002 0.00000 -0.00181 -0.00236 2.96757 D46 0.06269 -0.00120 0.00000 -0.01947 -0.01967 0.04302 D47 1.17720 0.00052 0.00000 0.01680 0.01600 1.19320 D48 -1.73003 -0.00070 0.00000 -0.00086 -0.00132 -1.73136 D49 3.11977 -0.00051 0.00000 -0.08162 -0.08222 3.03755 D50 1.20997 -0.00255 0.00000 -0.09956 -0.10051 1.10946 D51 -1.03453 -0.00144 0.00000 -0.09870 -0.09955 -1.13408 D52 0.99891 0.00284 0.00000 -0.06113 -0.06115 0.93776 D53 -0.91088 0.00080 0.00000 -0.07907 -0.07944 -0.99033 D54 3.12781 0.00191 0.00000 -0.07821 -0.07848 3.04932 D55 -1.10385 0.00011 0.00000 -0.08122 -0.08138 -1.18523 D56 -3.01365 -0.00193 0.00000 -0.09916 -0.09967 -3.11332 D57 1.02504 -0.00082 0.00000 -0.09830 -0.09871 0.92633 D58 -0.10073 0.00116 0.00000 -0.00538 -0.00515 -0.10588 D59 -3.06927 -0.00019 0.00000 -0.02855 -0.02822 -3.09749 D60 2.80562 0.00263 0.00000 0.01372 0.01352 2.81913 D61 -0.16292 0.00127 0.00000 -0.00945 -0.00955 -0.17247 D62 0.20991 -0.00497 0.00000 -0.10501 -0.10585 0.10407 D63 -2.97606 -0.00039 0.00000 -0.01577 -0.01728 -2.99333 D64 1.77427 0.00463 0.00000 0.05428 0.05188 1.82615 D65 -0.18725 0.00506 0.00000 0.07377 0.07361 -0.11363 D66 -2.85337 0.00474 0.00000 0.02228 0.02089 -2.83247 D67 -1.31183 -0.00114 0.00000 -0.05736 -0.05883 -1.37066 D68 3.00984 -0.00071 0.00000 -0.03787 -0.03710 2.97274 D69 0.34372 -0.00103 0.00000 -0.08936 -0.08982 0.25390 D70 -0.15338 0.00317 0.00000 0.09512 0.09660 -0.05679 D71 3.06371 0.00101 0.00000 0.04491 0.04607 3.10978 D72 -1.88873 -0.00015 0.00000 -0.07204 -0.07035 -1.95908 D73 0.03764 -0.00081 0.00000 -0.05343 -0.05315 -0.01551 D74 2.78316 -0.00130 0.00000 -0.05052 -0.05059 2.73257 D75 1.15663 0.00275 0.00000 -0.00697 -0.00561 1.15103 D76 3.08301 0.00209 0.00000 0.01164 0.01160 3.09460 D77 -0.45466 0.00161 0.00000 0.01455 0.01416 -0.44050 D78 -0.12002 0.00229 0.00000 0.10042 0.10061 -0.01942 D79 1.82925 0.00044 0.00000 0.03751 0.03813 1.86739 D80 -1.84371 0.00181 0.00000 0.10715 0.10771 -1.73600 D81 -1.86202 -0.00016 0.00000 0.05285 0.05198 -1.81004 D82 0.08725 -0.00201 0.00000 -0.01005 -0.01049 0.07676 D83 2.69748 -0.00064 0.00000 0.05959 0.05908 2.75656 D84 1.69803 0.00044 0.00000 0.05852 0.05778 1.75581 D85 -2.63588 -0.00141 0.00000 -0.00439 -0.00469 -2.64058 D86 -0.02566 -0.00004 0.00000 0.06525 0.06488 0.03923 Item Value Threshold Converged? Maximum Force 0.043204 0.000450 NO RMS Force 0.007782 0.000300 NO Maximum Displacement 0.251308 0.001800 NO RMS Displacement 0.072737 0.001200 NO Predicted change in Energy=-1.637820D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.574017 -0.496031 -1.404139 2 6 0 -3.269322 -1.167252 -1.655330 3 6 0 -2.080520 -0.371445 -1.150657 4 6 0 -2.420001 1.025225 -0.781156 5 6 0 -3.619450 1.287675 -0.135163 6 6 0 -4.710223 0.458274 -0.411272 7 1 0 -1.662388 -0.868585 -0.233762 8 1 0 -3.283737 -2.174528 -1.162552 9 1 0 -3.147739 -1.356157 -2.758375 10 1 0 -5.470335 -1.024133 -1.772553 11 1 0 -1.586051 1.743058 -0.722183 12 1 0 -3.765208 2.233599 0.409366 13 1 0 -5.690910 0.653331 0.045377 14 1 0 -1.259660 -0.386743 -1.918726 15 6 0 -5.478735 1.714858 -2.995474 16 8 0 -5.049218 2.976314 -2.488165 17 6 0 -3.624628 2.962961 -2.386674 18 6 0 -3.130854 1.592255 -2.779078 19 6 0 -4.272334 0.804334 -3.088267 20 1 0 -2.110284 1.443418 -3.141321 21 1 0 -4.308010 -0.096085 -3.709965 22 8 0 -6.667167 1.607438 -3.298223 23 8 0 -3.088367 4.000415 -1.993291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488578 0.000000 3 C 2.509443 1.516988 0.000000 4 C 2.709634 2.508482 1.484071 0.000000 5 C 2.388118 2.908636 2.480366 1.387396 0.000000 6 C 1.383848 2.503240 2.854901 2.388172 1.397829 7 H 3.160090 2.166171 1.123690 2.111903 2.913636 8 H 2.130854 1.121446 2.167713 3.336154 3.626994 9 H 2.146635 1.125689 2.166419 3.179619 3.754145 10 H 1.103633 2.208774 3.507649 3.806215 3.383974 11 H 3.795593 3.489136 2.213417 1.101923 2.164874 12 H 3.375479 4.009322 3.472478 2.164970 1.101149 13 H 2.160921 3.474337 3.938982 3.394158 2.173921 14 H 3.355847 2.171938 1.124266 2.152698 3.399027 15 C 2.870346 3.870923 4.393617 3.838574 3.438139 16 O 3.668529 4.585933 4.670073 3.692344 3.229916 17 C 3.719051 4.209486 3.876890 2.789917 2.806406 18 C 2.886887 2.982761 2.758817 2.195114 2.705879 19 C 2.149011 2.635620 3.152909 2.966933 3.062793 20 H 3.584584 3.219804 2.693948 2.416855 3.367317 21 H 2.355323 2.539251 3.404054 3.660578 3.894627 22 O 3.520427 4.684373 5.437402 4.971219 4.404063 23 O 4.772031 5.181867 4.564969 3.281423 3.330712 6 7 8 9 10 6 C 0.000000 7 H 3.328868 0.000000 8 H 3.087221 2.279674 0.000000 9 H 3.352970 2.969456 1.798576 0.000000 10 H 2.151369 4.110053 2.544940 2.544904 0.000000 11 H 3.392312 2.658018 4.292265 4.023690 4.883471 12 H 2.172160 3.802501 4.704713 4.827236 4.275634 13 H 1.099237 4.315453 3.905171 4.285649 2.483427 14 H 3.859126 1.798184 2.804436 2.282459 4.261152 15 C 2.974510 5.372684 4.827519 3.862756 2.999613 16 O 3.281604 5.597874 5.604047 4.739086 4.085709 17 C 3.369597 4.813124 5.292303 4.361235 4.436294 18 C 3.063792 3.832852 4.101851 2.948533 3.651267 19 C 2.734558 4.214104 3.682298 2.457898 2.551393 20 H 3.896582 3.741640 4.287429 3.010080 4.387742 21 H 3.369045 4.436221 3.443598 1.959472 2.442507 22 O 3.672151 6.369413 5.505629 4.632570 3.268829 23 O 4.204754 5.369964 6.233636 5.411261 5.564942 11 12 13 14 15 11 H 0.000000 12 H 2.503949 0.000000 13 H 4.315845 2.517551 0.000000 14 H 2.464609 4.308593 4.957361 0.000000 15 C 4.507952 3.846843 3.227790 4.834946 0.000000 16 O 4.078374 3.255149 3.496691 5.098544 1.425874 17 C 2.900774 2.893021 3.939388 4.127053 2.316486 18 C 2.576815 3.313594 3.925940 2.856222 2.361017 19 C 3.700766 3.812272 3.443092 3.444226 1.514288 20 H 2.493358 3.996316 4.858000 2.359616 3.382515 21 H 4.440534 4.763502 4.071441 3.547598 2.271698 22 O 5.698431 4.749701 3.611517 5.926289 1.231084 23 O 2.994717 3.058188 4.704505 4.753618 3.455720 16 17 18 19 20 16 O 0.000000 17 C 1.428262 0.000000 18 C 2.383352 1.508851 0.000000 19 C 2.383520 2.360387 1.421054 0.000000 20 H 3.378418 2.274146 1.093131 2.255150 0.000000 21 H 3.388483 3.402334 2.258924 1.094777 2.742886 22 O 2.268870 3.453318 3.574248 2.534617 4.562532 23 O 2.266853 1.232330 2.533476 3.579900 2.968644 21 22 23 21 H 0.000000 22 O 2.938902 0.000000 23 O 4.606063 4.498555 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 -1.209341 1.401134 0.390303 2 6 0 -2.272012 0.925764 -0.537391 3 6 0 -2.477885 -0.576481 -0.491251 4 6 0 -1.401564 -1.297099 0.233118 5 6 0 -0.865191 -0.742061 1.385986 6 6 0 -0.828892 0.651456 1.489520 7 1 0 -3.445223 -0.803352 0.033599 8 1 0 -3.231943 1.444718 -0.278815 9 1 0 -2.019592 1.233248 -1.590441 10 1 0 -1.004650 2.485558 0.378860 11 1 0 -1.302887 -2.376709 0.035791 12 1 0 -0.300576 -1.366317 2.095946 13 1 0 -0.375513 1.135574 2.366104 14 1 0 -2.585463 -0.977286 -1.536123 15 6 0 1.581134 1.079916 -0.200423 16 8 0 2.109990 -0.156583 0.273389 17 6 0 1.339149 -1.222410 -0.283164 18 6 0 0.214145 -0.625894 -1.092587 19 6 0 0.321152 0.787240 -0.987731 20 1 0 -0.263440 -1.192222 -1.896403 21 1 0 -0.085496 1.535934 -1.675212 22 8 0 2.224699 2.098554 0.052099 23 8 0 1.691638 -2.368037 0.003064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2410602 0.8601952 0.6502430 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0175736654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 -0.013954 0.002488 0.008989 Ang= -1.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.453072864330E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004341189 -0.009041788 -0.000021843 2 6 0.001000738 -0.002626435 -0.002224570 3 6 0.005827004 -0.001630524 -0.001688819 4 6 0.001021647 0.003398359 0.001763607 5 6 0.002772206 0.004547388 -0.000504485 6 6 -0.004111269 0.001003549 0.003377514 7 1 0.000770666 -0.001019641 0.001728224 8 1 -0.000285685 -0.001448742 0.001839681 9 1 0.001274797 -0.003702975 0.001619991 10 1 0.000476009 -0.000830055 -0.000049033 11 1 0.000090734 0.000028351 0.000180961 12 1 0.000242105 -0.001442122 0.002958326 13 1 -0.001268560 0.002217964 -0.000795899 14 1 -0.000791795 0.000604454 0.000333843 15 6 0.005141377 0.002910888 0.000120847 16 8 0.011275799 -0.012503598 -0.007506549 17 6 -0.005074660 -0.000573192 0.001379316 18 6 -0.024596514 0.006485279 -0.001416607 19 6 0.000186327 0.029811473 0.001641059 20 1 -0.002197479 -0.000392455 0.000991884 21 1 -0.000599162 0.005023949 -0.002925493 22 8 0.027868407 0.003608104 0.009968837 23 8 -0.014681501 -0.024428232 -0.010770793 ------------------------------------------------------------------- Cartesian Forces: Max 0.029811473 RMS 0.007685409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030392295 RMS 0.005593888 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 --- -0.10562 -0.00710 0.00536 0.00647 0.00900 Eigenvalues --- 0.01365 0.01687 0.01808 0.02083 0.02239 Eigenvalues --- 0.02310 0.03268 0.03417 0.03566 0.03691 Eigenvalues --- 0.04200 0.04865 0.05042 0.05641 0.07125 Eigenvalues --- 0.07249 0.07566 0.07722 0.08203 0.08412 Eigenvalues --- 0.08554 0.08949 0.09318 0.10235 0.11046 Eigenvalues --- 0.11381 0.13167 0.13712 0.14773 0.15677 Eigenvalues --- 0.16045 0.20052 0.21838 0.24363 0.24928 Eigenvalues --- 0.25005 0.25612 0.27865 0.30362 0.30859 Eigenvalues --- 0.34665 0.35638 0.37138 0.37170 0.37229 Eigenvalues --- 0.37230 0.37231 0.37232 0.37245 0.37256 Eigenvalues --- 0.37268 0.37539 0.37911 0.38475 0.43642 Eigenvalues --- 0.57238 0.80213 0.916561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 D83 R2 R11 1 0.59612 0.59080 0.15341 -0.14778 -0.14338 R23 D66 R14 D69 D44 1 -0.14320 -0.12405 0.11828 -0.11544 0.10816 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03163 -0.05021 0.00908 -0.10562 2 R2 0.15047 -0.14778 -0.00392 -0.00710 3 R3 0.00002 -0.00581 0.00125 0.00536 4 R4 -0.49431 0.59612 0.00041 0.00647 5 R5 -0.00146 -0.01671 0.00042 0.00900 6 R6 0.00004 0.00107 -0.00540 0.01365 7 R7 0.00004 0.00124 -0.00387 0.01687 8 R8 0.03778 -0.02803 -0.00051 0.01808 9 R9 0.00004 0.00043 0.00060 0.02083 10 R10 0.00004 0.00446 -0.00017 0.02239 11 R11 0.07565 -0.14338 0.00051 0.02310 12 R12 0.00002 -0.00205 0.00100 0.03268 13 R13 -0.44922 0.59080 0.00053 0.03417 14 R14 -0.11675 0.11828 -0.00019 0.03566 15 R15 0.00002 -0.00004 -0.00067 0.03691 16 R16 0.00002 -0.00272 -0.00233 0.04200 17 R17 0.00165 -0.00356 -0.00154 0.04865 18 R18 -0.01302 -0.00096 0.00035 0.05042 19 R19 -0.00002 -0.00231 -0.00023 0.05641 20 R20 0.01913 -0.00708 0.00185 0.07125 21 R21 0.00787 -0.00443 -0.00030 0.07249 22 R22 -0.00002 -0.00276 0.00007 0.07566 23 R23 0.12734 -0.14320 0.00147 0.07722 24 R24 0.00002 -0.00630 0.00678 0.08203 25 R25 0.00002 -0.01130 -0.00173 0.08412 26 A1 0.01111 0.02486 0.00020 0.08554 27 A2 0.01732 0.01146 -0.00108 0.08949 28 A3 -0.01840 -0.01119 0.00362 0.09318 29 A4 -0.02564 -0.00609 0.00001 0.10235 30 A5 -0.01361 -0.03550 -0.00303 0.11046 31 A6 0.02724 -0.03446 0.00104 0.11381 32 A7 -0.02673 0.00271 -0.00782 0.13167 33 A8 0.00636 -0.00345 0.00255 0.13712 34 A9 0.00966 0.00143 0.00185 0.14773 35 A10 0.01087 -0.00712 0.00109 0.15677 36 A11 0.00519 0.00953 -0.00014 0.16045 37 A12 -0.00399 -0.00362 -0.00053 0.20052 38 A13 0.02141 0.01916 0.00207 0.21838 39 A14 0.00401 -0.01894 -0.00305 0.24363 40 A15 -0.01608 0.01451 -0.00817 0.24928 41 A16 -0.00685 -0.02894 -0.00524 0.25005 42 A17 -0.00576 0.01320 0.00279 0.25612 43 A18 0.00255 -0.00182 -0.00406 0.27865 44 A19 -0.00467 0.02604 0.00563 0.30362 45 A20 -0.01650 -0.01707 -0.01285 0.30859 46 A21 -0.00508 -0.03161 0.00716 0.34665 47 A22 0.02172 0.01876 0.01782 0.35638 48 A23 0.00121 -0.02385 0.00189 0.37138 49 A24 0.00194 -0.02293 0.00599 0.37170 50 A25 -0.03139 -0.00494 0.00031 0.37229 51 A26 0.01590 0.03000 0.00017 0.37230 52 A27 0.01615 -0.02781 -0.00006 0.37231 53 A28 0.03423 0.01646 -0.00092 0.37232 54 A29 -0.01718 0.01007 0.00178 0.37245 55 A30 -0.01806 -0.02806 0.00320 0.37256 56 A31 -0.00622 -0.00768 -0.00237 0.37268 57 A32 0.00393 -0.00125 -0.00750 0.37539 58 A33 0.00341 0.00930 -0.00568 0.37911 59 A34 0.01732 -0.01892 -0.00155 0.38475 60 A35 0.01588 -0.01075 0.02629 0.43642 61 A36 -0.00783 0.00101 -0.01996 0.57238 62 A37 -0.00747 0.01003 -0.00085 0.80213 63 A38 0.09201 -0.05784 -0.05256 0.91656 64 A39 0.01862 -0.02208 0.000001000.00000 65 A40 -0.07647 -0.01887 0.000001000.00000 66 A41 -0.04270 0.02331 0.000001000.00000 67 A42 -0.00089 -0.00418 0.000001000.00000 68 A43 0.03567 0.02078 0.000001000.00000 69 A44 -0.08483 0.00651 0.000001000.00000 70 A45 0.01815 -0.02975 0.000001000.00000 71 A46 0.06166 -0.08143 0.000001000.00000 72 A47 0.01689 0.01411 0.000001000.00000 73 A48 0.01352 0.01208 0.000001000.00000 74 A49 -0.03400 0.02573 0.000001000.00000 75 D1 0.03014 0.07663 0.000001000.00000 76 D2 0.03078 0.06689 0.000001000.00000 77 D3 0.03486 0.06142 0.000001000.00000 78 D4 0.02724 -0.01162 0.000001000.00000 79 D5 0.02788 -0.02137 0.000001000.00000 80 D6 0.03196 -0.02683 0.000001000.00000 81 D7 0.00423 0.03134 0.000001000.00000 82 D8 0.00487 0.02159 0.000001000.00000 83 D9 0.00895 0.01612 0.000001000.00000 84 D10 -0.05396 -0.07931 0.000001000.00000 85 D11 -0.06301 -0.09326 0.000001000.00000 86 D12 -0.04191 0.01557 0.000001000.00000 87 D13 -0.05096 0.00162 0.000001000.00000 88 D14 -0.02605 -0.04943 0.000001000.00000 89 D15 -0.03511 -0.06339 0.000001000.00000 90 D16 -0.09640 0.01457 0.000001000.00000 91 D17 -0.10524 0.02247 0.000001000.00000 92 D18 -0.11838 0.01877 0.000001000.00000 93 D19 -0.09039 0.03340 0.000001000.00000 94 D20 -0.09923 0.04130 0.000001000.00000 95 D21 -0.11237 0.03760 0.000001000.00000 96 D22 -0.11335 0.00798 0.000001000.00000 97 D23 -0.12218 0.01588 0.000001000.00000 98 D24 -0.13533 0.01218 0.000001000.00000 99 D25 -0.00192 0.00035 0.000001000.00000 100 D26 0.00613 -0.03716 0.000001000.00000 101 D27 0.00238 -0.04196 0.000001000.00000 102 D28 0.00024 0.00806 0.000001000.00000 103 D29 0.00829 -0.02945 0.000001000.00000 104 D30 0.00454 -0.03425 0.000001000.00000 105 D31 -0.00403 0.01100 0.000001000.00000 106 D32 0.00402 -0.02650 0.000001000.00000 107 D33 0.00026 -0.03130 0.000001000.00000 108 D34 0.03409 -0.08220 0.000001000.00000 109 D35 0.04017 0.00554 0.000001000.00000 110 D36 0.03653 -0.04071 0.000001000.00000 111 D37 0.02045 -0.05036 0.000001000.00000 112 D38 0.02654 0.03738 0.000001000.00000 113 D39 0.02289 -0.00886 0.000001000.00000 114 D40 0.02429 -0.03883 0.000001000.00000 115 D41 0.03038 0.04890 0.000001000.00000 116 D42 0.02673 0.00266 0.000001000.00000 117 D43 -0.05574 0.09037 0.000001000.00000 118 D44 -0.06102 0.10816 0.000001000.00000 119 D45 -0.05404 0.00674 0.000001000.00000 120 D46 -0.05931 0.02454 0.000001000.00000 121 D47 -0.06182 0.04446 0.000001000.00000 122 D48 -0.06710 0.06225 0.000001000.00000 123 D49 -0.10779 0.02475 0.000001000.00000 124 D50 -0.10225 0.02753 0.000001000.00000 125 D51 -0.11443 0.01746 0.000001000.00000 126 D52 -0.10240 0.00727 0.000001000.00000 127 D53 -0.09686 0.01005 0.000001000.00000 128 D54 -0.10905 -0.00002 0.000001000.00000 129 D55 -0.12529 -0.00267 0.000001000.00000 130 D56 -0.11976 0.00010 0.000001000.00000 131 D57 -0.13194 -0.00997 0.000001000.00000 132 D58 0.08265 -0.00699 0.000001000.00000 133 D59 0.09163 0.00357 0.000001000.00000 134 D60 0.08790 -0.01728 0.000001000.00000 135 D61 0.09688 -0.00673 0.000001000.00000 136 D62 0.04131 -0.02195 0.000001000.00000 137 D63 0.01989 -0.02928 0.000001000.00000 138 D64 0.02300 -0.03457 0.000001000.00000 139 D65 0.03199 -0.00933 0.000001000.00000 140 D66 0.04868 -0.12405 0.000001000.00000 141 D67 0.04971 -0.02596 0.000001000.00000 142 D68 0.05869 -0.00071 0.000001000.00000 143 D69 0.07539 -0.11544 0.000001000.00000 144 D70 -0.09461 0.03986 0.000001000.00000 145 D71 -0.11406 0.02973 0.000001000.00000 146 D72 0.07094 -0.00560 0.000001000.00000 147 D73 0.11546 -0.04555 0.000001000.00000 148 D74 0.10518 0.05194 0.000001000.00000 149 D75 0.09557 0.00686 0.000001000.00000 150 D76 0.14010 -0.03309 0.000001000.00000 151 D77 0.12981 0.06441 0.000001000.00000 152 D78 0.08663 -0.03204 0.000001000.00000 153 D79 0.00589 -0.03144 0.000001000.00000 154 D80 0.00423 0.08923 0.000001000.00000 155 D81 -0.00669 0.03215 0.000001000.00000 156 D82 -0.08742 0.03275 0.000001000.00000 157 D83 -0.08909 0.15341 0.000001000.00000 158 D84 0.01690 -0.06570 0.000001000.00000 159 D85 -0.06383 -0.06511 0.000001000.00000 160 D86 -0.06550 0.05556 0.000001000.00000 RFO step: Lambda0=7.750911302D-04 Lambda=-1.33313926D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06149794 RMS(Int)= 0.00324435 Iteration 2 RMS(Cart)= 0.00327824 RMS(Int)= 0.00120512 Iteration 3 RMS(Cart)= 0.00001177 RMS(Int)= 0.00120508 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81300 0.00597 0.00000 0.04965 0.04999 2.86299 R2 2.61509 0.00536 0.00000 0.04347 0.04343 2.65853 R3 2.08556 0.00003 0.00000 0.00196 0.00196 2.08752 R4 4.06104 0.01008 0.00000 0.02168 0.02199 4.08303 R5 2.86669 0.00380 0.00000 0.03679 0.03749 2.90418 R6 2.11923 0.00211 0.00000 0.00626 0.00626 2.12549 R7 2.12724 -0.00083 0.00000 -0.00241 -0.00241 2.12484 R8 2.80449 0.00552 0.00000 0.03557 0.03565 2.84014 R9 2.12347 0.00215 0.00000 0.00721 0.00721 2.13068 R10 2.12456 -0.00081 0.00000 -0.00250 -0.00250 2.12206 R11 2.62180 0.00032 0.00000 0.04846 0.04778 2.66958 R12 2.08233 0.00010 0.00000 0.00411 0.00411 2.08644 R13 4.14816 0.00544 0.00000 -0.05214 -0.05236 4.09580 R14 2.64151 0.00204 0.00000 0.01823 0.01752 2.65904 R15 2.08087 0.00019 0.00000 0.00352 0.00352 2.08439 R16 2.07726 0.00119 0.00000 0.00491 0.00491 2.08216 R17 2.69451 -0.02241 0.00000 -0.06177 -0.06224 2.63227 R18 2.86159 -0.02355 0.00000 -0.08431 -0.08511 2.77648 R19 2.32641 -0.02967 0.00000 -0.04195 -0.04195 2.28446 R20 2.69902 -0.02299 0.00000 -0.06883 -0.06833 2.63069 R21 2.85131 -0.02113 0.00000 -0.06702 -0.06624 2.78508 R22 2.32877 -0.03039 0.00000 -0.04294 -0.04294 2.28583 R23 2.68540 -0.02284 0.00000 -0.05388 -0.05382 2.63159 R24 2.06572 -0.00233 0.00000 -0.00446 -0.00446 2.06126 R25 2.06883 -0.00245 0.00000 -0.00660 -0.00660 2.06223 A1 2.11564 0.00064 0.00000 -0.00033 -0.00056 2.11509 A2 2.02609 -0.00034 0.00000 0.00781 0.00862 2.03471 A3 1.58836 0.00268 0.00000 -0.01702 -0.01775 1.57061 A4 2.08237 -0.00038 0.00000 -0.01025 -0.01080 2.07157 A5 1.73027 -0.00438 0.00000 -0.00169 -0.00151 1.72876 A6 1.71323 0.00218 0.00000 0.02740 0.02786 1.74109 A7 1.97596 -0.00169 0.00000 -0.01678 -0.01834 1.95762 A8 1.89610 0.00028 0.00000 0.01061 0.01132 1.90742 A9 1.91313 0.00182 0.00000 0.01817 0.01840 1.93152 A10 1.91248 0.00184 0.00000 0.00864 0.00930 1.92178 A11 1.90644 -0.00115 0.00000 -0.00321 -0.00273 1.90371 A12 1.85588 -0.00105 0.00000 -0.01748 -0.01779 1.83808 A13 1.97934 -0.00052 0.00000 -0.00123 -0.00386 1.97547 A14 1.90813 0.00137 0.00000 -0.00977 -0.00922 1.89891 A15 1.91533 -0.00093 0.00000 0.01062 0.01091 1.92624 A16 1.87373 -0.00076 0.00000 -0.03211 -0.03184 1.84189 A17 1.92828 0.00082 0.00000 0.01903 0.01999 1.94827 A18 1.85432 0.00008 0.00000 0.01314 0.01304 1.86736 A19 2.08486 0.00138 0.00000 -0.02652 -0.02710 2.05776 A20 2.04123 -0.00067 0.00000 -0.00180 -0.00202 2.03921 A21 1.66149 0.00212 0.00000 0.06331 0.06184 1.72333 A22 2.10150 -0.00099 0.00000 0.01130 0.01078 2.11228 A23 1.66590 -0.00262 0.00000 -0.02094 -0.01947 1.64642 A24 1.69665 0.00141 0.00000 0.00677 0.00714 1.70379 A25 2.06055 -0.00020 0.00000 -0.00855 -0.00937 2.05118 A26 2.10272 0.00074 0.00000 0.01197 0.01208 2.11480 A27 2.09913 -0.00057 0.00000 0.00354 0.00367 2.10280 A28 2.06473 -0.00073 0.00000 0.00486 0.00484 2.06957 A29 2.10393 0.00118 0.00000 -0.00095 -0.00095 2.10298 A30 2.10462 -0.00059 0.00000 -0.00542 -0.00548 2.09915 A31 1.88996 0.00483 0.00000 0.02558 0.01800 1.90796 A32 2.04371 -0.00470 0.00000 -0.02574 -0.02881 2.01490 A33 2.34835 -0.00015 0.00000 -0.00779 -0.01070 2.33765 A34 1.89385 -0.00548 0.00000 -0.01876 -0.02140 1.87245 A35 1.89275 0.00415 0.00000 0.02421 0.01799 1.91074 A36 2.03628 -0.00410 0.00000 -0.01477 -0.01999 2.01629 A37 2.35378 -0.00003 0.00000 -0.00447 -0.00947 2.34431 A38 1.67492 -0.00009 0.00000 0.05217 0.05312 1.72804 A39 1.89118 0.00364 0.00000 0.03094 0.02957 1.92075 A40 1.53489 -0.00129 0.00000 -0.00779 -0.00741 1.52748 A41 1.87278 -0.00188 0.00000 -0.01410 -0.01563 1.85715 A42 2.11227 0.00142 0.00000 -0.00254 -0.00314 2.10913 A43 2.21724 -0.00035 0.00000 -0.01302 -0.01350 2.20374 A44 1.77621 -0.00021 0.00000 -0.02276 -0.02248 1.75374 A45 1.85226 0.00167 0.00000 0.00019 -0.00049 1.85177 A46 1.51355 -0.00010 0.00000 0.05032 0.05091 1.56446 A47 1.86839 -0.00150 0.00000 0.00193 0.00152 1.86991 A48 2.09830 0.00092 0.00000 0.00100 0.00144 2.09974 A49 2.22152 0.00003 0.00000 -0.01867 -0.01930 2.20221 D1 -0.38777 -0.00152 0.00000 0.05339 0.05315 -0.33462 D2 1.74096 -0.00009 0.00000 0.06084 0.06076 1.80172 D3 -2.52109 -0.00020 0.00000 0.05583 0.05610 -2.46498 D4 3.11893 -0.00118 0.00000 0.06369 0.06341 -3.10084 D5 -1.03553 0.00024 0.00000 0.07114 0.07103 -0.96450 D6 0.98562 0.00014 0.00000 0.06614 0.06637 1.05199 D7 1.38067 -0.00493 0.00000 0.04077 0.04032 1.42099 D8 -2.77378 -0.00350 0.00000 0.04822 0.04793 -2.72585 D9 -0.75264 -0.00361 0.00000 0.04322 0.04327 -0.70937 D10 0.58260 0.00112 0.00000 0.00712 0.00694 0.58954 D11 -2.70892 0.00008 0.00000 -0.00468 -0.00497 -2.71390 D12 -2.93560 0.00079 0.00000 0.00025 0.00048 -2.93512 D13 0.05607 -0.00025 0.00000 -0.01155 -0.01144 0.04463 D14 -1.10676 0.00053 0.00000 0.02856 0.02916 -1.07760 D15 1.88491 -0.00051 0.00000 0.01676 0.01724 1.90215 D16 -3.06769 0.00164 0.00000 -0.04675 -0.04559 -3.11328 D17 -1.11570 0.00048 0.00000 -0.05356 -0.05283 -1.16854 D18 1.11753 0.00073 0.00000 -0.05697 -0.05597 1.06156 D19 -0.94082 0.00230 0.00000 -0.05070 -0.04976 -0.99058 D20 1.01117 0.00113 0.00000 -0.05751 -0.05700 0.95416 D21 -3.03879 0.00139 0.00000 -0.06092 -0.06014 -3.09892 D22 1.18150 0.00133 0.00000 -0.05429 -0.05363 1.12787 D23 3.13348 0.00017 0.00000 -0.06111 -0.06087 3.07261 D24 -0.91647 0.00042 0.00000 -0.06451 -0.06400 -0.98047 D25 -0.21792 0.00105 0.00000 -0.10284 -0.10242 -0.32034 D26 1.87224 0.00071 0.00000 -0.15124 -0.15105 1.72119 D27 -2.38364 0.00106 0.00000 -0.13499 -0.13446 -2.51809 D28 -2.33746 0.00051 0.00000 -0.11127 -0.11105 -2.44850 D29 -0.24730 0.00016 0.00000 -0.15967 -0.15967 -0.40697 D30 1.78001 0.00052 0.00000 -0.14342 -0.14308 1.63692 D31 1.91912 0.00139 0.00000 -0.09332 -0.09333 1.82579 D32 -2.27391 0.00105 0.00000 -0.14172 -0.14195 -2.41586 D33 -0.24660 0.00140 0.00000 -0.12547 -0.12536 -0.37196 D34 0.68525 0.00144 0.00000 0.10863 0.10868 0.79393 D35 -2.80666 0.00037 0.00000 0.05948 0.06014 -2.74652 D36 -1.04710 0.00299 0.00000 0.10071 0.10154 -0.94556 D37 -1.42441 0.00057 0.00000 0.14386 0.14357 -1.28084 D38 1.36687 -0.00050 0.00000 0.09471 0.09503 1.46190 D39 3.12642 0.00211 0.00000 0.13595 0.13644 -3.02033 D40 2.84391 0.00047 0.00000 0.13633 0.13595 2.97986 D41 -0.64800 -0.00060 0.00000 0.08717 0.08742 -0.56058 D42 1.11156 0.00202 0.00000 0.12841 0.12882 1.24037 D43 -0.53662 -0.00208 0.00000 -0.04871 -0.04813 -0.58474 D44 2.82202 -0.00185 0.00000 -0.08494 -0.08442 2.73760 D45 2.96757 -0.00106 0.00000 0.00519 0.00557 2.97315 D46 0.04302 -0.00083 0.00000 -0.03105 -0.03072 0.01230 D47 1.19320 -0.00089 0.00000 0.00769 0.00703 1.20023 D48 -1.73136 -0.00066 0.00000 -0.02854 -0.02926 -1.76062 D49 3.03755 -0.00105 0.00000 -0.06817 -0.06896 2.96859 D50 1.10946 0.00015 0.00000 -0.08075 -0.08241 1.02705 D51 -1.13408 0.00024 0.00000 -0.07042 -0.07137 -1.20545 D52 0.93776 -0.00238 0.00000 -0.04818 -0.04799 0.88978 D53 -0.99033 -0.00118 0.00000 -0.06075 -0.06143 -1.05176 D54 3.04932 -0.00109 0.00000 -0.05042 -0.05039 2.99893 D55 -1.18523 -0.00109 0.00000 -0.05671 -0.05631 -1.24154 D56 -3.11332 0.00012 0.00000 -0.06928 -0.06975 3.10011 D57 0.92633 0.00021 0.00000 -0.05895 -0.05871 0.86762 D58 -0.10588 0.00088 0.00000 -0.00597 -0.00584 -0.11172 D59 -3.09749 0.00176 0.00000 0.00544 0.00565 -3.09184 D60 2.81913 0.00081 0.00000 0.03128 0.03130 2.85043 D61 -0.17247 0.00169 0.00000 0.04269 0.04278 -0.12969 D62 0.10407 -0.00052 0.00000 -0.18442 -0.18336 -0.07929 D63 -2.99333 -0.00020 0.00000 -0.03276 -0.03257 -3.02591 D64 1.82615 0.00219 0.00000 0.12158 0.12164 1.94779 D65 -0.11363 0.00095 0.00000 0.13004 0.13076 0.01712 D66 -2.83247 0.00217 0.00000 0.16777 0.16872 -2.66376 D67 -1.37066 0.00166 0.00000 -0.06827 -0.06856 -1.43922 D68 2.97274 0.00043 0.00000 -0.05982 -0.05944 2.91331 D69 0.25390 0.00164 0.00000 -0.02209 -0.02148 0.23242 D70 -0.05679 -0.00018 0.00000 0.16798 0.16687 0.11008 D71 3.10978 -0.00113 0.00000 0.00159 0.00098 3.11076 D72 -1.95908 -0.00233 0.00000 -0.13285 -0.13235 -2.09143 D73 -0.01551 0.00110 0.00000 -0.08336 -0.08426 -0.09977 D74 2.73257 -0.00094 0.00000 -0.15491 -0.15525 2.57732 D75 1.15103 -0.00120 0.00000 0.07687 0.07722 1.22825 D76 3.09460 0.00223 0.00000 0.12636 0.12531 -3.06327 D77 -0.44050 0.00019 0.00000 0.05480 0.05432 -0.38618 D78 -0.01942 -0.00079 0.00000 0.06112 0.06178 0.04237 D79 1.86739 -0.00093 0.00000 0.03645 0.03702 1.90440 D80 -1.73600 -0.00203 0.00000 0.00207 0.00327 -1.73273 D81 -1.81004 -0.00135 0.00000 -0.00395 -0.00348 -1.81351 D82 0.07676 -0.00149 0.00000 -0.02862 -0.02824 0.04852 D83 2.75656 -0.00259 0.00000 -0.06300 -0.06199 2.69457 D84 1.75581 0.00036 0.00000 0.07015 0.06953 1.82534 D85 -2.64058 0.00022 0.00000 0.04548 0.04477 -2.59581 D86 0.03923 -0.00088 0.00000 0.01110 0.01102 0.05024 Item Value Threshold Converged? Maximum Force 0.030392 0.000450 NO RMS Force 0.005594 0.000300 NO Maximum Displacement 0.221761 0.001800 NO RMS Displacement 0.061194 0.001200 NO Predicted change in Energy=-1.062429D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.587092 -0.487829 -1.395785 2 6 0 -3.273990 -1.182478 -1.693356 3 6 0 -2.069690 -0.411938 -1.129644 4 6 0 -2.381846 1.023383 -0.811474 5 6 0 -3.579606 1.300861 -0.115741 6 6 0 -4.687681 0.472562 -0.372698 7 1 0 -1.765771 -0.879250 -0.149582 8 1 0 -3.299982 -2.223724 -1.268840 9 1 0 -3.138276 -1.316834 -2.801435 10 1 0 -5.505258 -1.000458 -1.734131 11 1 0 -1.528633 1.723298 -0.777212 12 1 0 -3.698002 2.228102 0.469783 13 1 0 -5.657293 0.676599 0.109232 14 1 0 -1.190159 -0.500531 -1.822163 15 6 0 -5.459483 1.687579 -2.973332 16 8 0 -5.075985 2.975177 -2.605516 17 6 0 -3.704593 2.946314 -2.368023 18 6 0 -3.169286 1.624310 -2.739290 19 6 0 -4.266936 0.835252 -3.073684 20 1 0 -2.156876 1.521058 -3.131907 21 1 0 -4.260736 -0.026538 -3.743145 22 8 0 -6.606763 1.571008 -3.336049 23 8 0 -3.205222 4.006277 -2.067595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515032 0.000000 3 C 2.532568 1.536828 0.000000 4 C 2.736474 2.537609 1.502938 0.000000 5 C 2.419288 2.957911 2.498304 1.412680 0.000000 6 C 1.406832 2.545941 2.865167 2.410975 1.407102 7 H 3.109032 2.179428 1.127505 2.106576 2.836199 8 H 2.164739 1.124759 2.194439 3.405270 3.718941 9 H 2.182239 1.124415 2.180734 3.163661 3.776248 10 H 1.104670 2.239051 3.537639 3.834440 3.409310 11 H 3.824381 3.511286 2.230737 1.104096 2.196016 12 H 3.412786 4.060912 3.489896 2.196641 1.103010 13 H 2.183186 3.519322 3.948496 3.420017 2.181078 14 H 3.423611 2.196359 1.122945 2.182642 3.444756 15 C 2.825265 3.827786 4.392933 3.819246 3.442284 16 O 3.700659 4.622263 4.763251 3.779745 3.352830 17 C 3.676600 4.205653 3.935016 2.805382 2.792116 18 C 2.876858 2.997165 2.818932 2.167406 2.675068 19 C 2.160645 2.638651 3.187894 2.950687 3.072237 20 H 3.599402 3.259828 2.784445 2.383841 3.342141 21 H 2.414414 2.551764 3.432143 3.636929 3.922242 22 O 3.475990 4.624662 5.420824 4.952100 4.427984 23 O 4.749514 5.202688 4.657232 3.339677 3.356959 6 7 8 9 10 6 C 0.000000 7 H 3.227186 0.000000 8 H 3.162078 2.326833 0.000000 9 H 3.391365 3.017876 1.788140 0.000000 10 H 2.166038 4.063157 2.564394 2.615690 0.000000 11 H 3.421631 2.687641 4.354121 3.991346 4.914071 12 H 2.184298 3.711168 4.795830 4.855999 4.306624 13 H 1.101833 4.199000 3.983450 4.334882 2.496722 14 H 3.909030 1.808945 2.779733 2.328194 4.344854 15 C 2.972414 5.310902 4.781948 3.800532 2.960280 16 O 3.376291 5.643202 5.654154 4.713221 4.092586 17 C 3.326745 4.828608 5.301057 4.322383 4.384201 18 C 3.038552 3.865780 4.121489 2.941964 3.654657 19 C 2.757516 4.212566 3.681005 2.445295 2.587986 20 H 3.888130 3.848208 4.336024 3.020926 4.418539 21 H 3.433845 4.457091 3.445702 1.952331 2.556069 22 O 3.697420 6.292260 5.441336 4.544870 3.223646 23 O 4.190167 5.442349 6.281712 5.373873 5.519852 11 12 13 14 15 11 H 0.000000 12 H 2.552642 0.000000 13 H 4.350540 2.525071 0.000000 14 H 2.480303 4.357491 5.007116 0.000000 15 C 4.502867 3.905128 3.250140 4.933573 0.000000 16 O 4.182536 3.451727 3.604336 5.271985 1.392935 17 C 2.959941 2.927287 3.886056 4.301288 2.242867 18 C 2.559549 3.307907 3.899027 3.045163 2.302994 19 C 3.682488 3.849659 3.476955 3.580108 1.469252 20 H 2.445440 3.980847 4.844689 2.595533 3.310603 21 H 4.395802 4.811323 4.157593 3.652846 2.228856 22 O 5.688431 4.834979 3.683941 5.993556 1.208885 23 O 3.112560 3.137359 4.673113 4.942877 3.358336 16 17 18 19 20 16 O 0.000000 17 C 1.392103 0.000000 18 C 2.340563 1.473800 0.000000 19 C 2.335170 2.295816 1.392576 0.000000 20 H 3.303445 2.238371 1.090773 2.219476 0.000000 21 H 3.311966 3.322364 2.219073 1.091283 2.682330 22 O 2.201965 3.354270 3.489299 2.466771 4.454847 23 O 2.202790 1.209608 2.475123 3.492113 2.899673 21 22 23 21 H 0.000000 22 O 2.867354 0.000000 23 O 4.492791 4.371498 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 -1.210782 1.386921 0.423259 2 6 0 -2.263948 0.950508 -0.574592 3 6 0 -2.522366 -0.563453 -0.519976 4 6 0 -1.417849 -1.328357 0.153660 5 6 0 -0.906565 -0.819315 1.368209 6 6 0 -0.870178 0.578744 1.523267 7 1 0 -3.443562 -0.752609 0.102026 8 1 0 -3.217880 1.512992 -0.377842 9 1 0 -1.962058 1.234281 -1.619888 10 1 0 -0.996110 2.469353 0.473763 11 1 0 -1.329396 -2.400153 -0.096253 12 1 0 -0.396099 -1.476075 2.092587 13 1 0 -0.437277 1.025659 2.432607 14 1 0 -2.733614 -0.961194 -1.548656 15 6 0 1.538071 1.071268 -0.147961 16 8 0 2.162895 -0.119640 0.214808 17 6 0 1.356039 -1.162643 -0.231372 18 6 0 0.248366 -0.617346 -1.036231 19 6 0 0.342109 0.769147 -0.946146 20 1 0 -0.167733 -1.183029 -1.870887 21 1 0 -0.027272 1.488720 -1.678724 22 8 0 2.176525 2.076754 0.058864 23 8 0 1.779783 -2.275964 -0.021352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2754323 0.8485137 0.6502829 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9170857731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.008722 0.004201 -0.005279 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.406092658765E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013055276 0.000660504 0.009258726 2 6 -0.003528153 0.012195010 0.008245489 3 6 -0.010166240 0.003558513 0.000706527 4 6 -0.017328304 -0.004759034 0.006694329 5 6 0.008867215 -0.011756246 -0.013507659 6 6 0.011413557 -0.004508251 -0.010570786 7 1 0.000635077 -0.001312038 -0.001602124 8 1 -0.000332842 0.003140324 0.002728288 9 1 -0.000379895 -0.001535831 0.002162490 10 1 0.003399396 0.000300126 -0.000574589 11 1 -0.002993574 -0.001517248 0.000751565 12 1 0.001255306 -0.003298291 -0.000342452 13 1 0.001198899 0.000565976 -0.002126104 14 1 -0.003529791 0.001839403 0.000313155 15 6 0.002821363 0.000687264 -0.017367635 16 8 -0.013436124 0.012735089 0.014096013 17 6 0.008135716 0.004329126 -0.014472719 18 6 0.020389999 -0.006427950 0.005643597 19 6 -0.000754714 -0.021585232 0.001022668 20 1 0.002593375 -0.000797491 0.000146905 21 1 -0.001947928 -0.000755989 -0.002780241 22 8 -0.033955687 -0.007654074 -0.002066176 23 8 0.014588073 0.025896341 0.013640733 ------------------------------------------------------------------- Cartesian Forces: Max 0.033955687 RMS 0.009422962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033583298 RMS 0.006699810 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10484 -0.00975 0.00576 0.00767 0.00955 Eigenvalues --- 0.01617 0.01747 0.01986 0.02201 0.02298 Eigenvalues --- 0.02585 0.03390 0.03469 0.03600 0.03715 Eigenvalues --- 0.04195 0.04883 0.05047 0.05763 0.06924 Eigenvalues --- 0.07133 0.07412 0.07655 0.08107 0.08284 Eigenvalues --- 0.08515 0.08894 0.09280 0.10103 0.10878 Eigenvalues --- 0.11439 0.12857 0.13860 0.14876 0.15742 Eigenvalues --- 0.16048 0.19905 0.21879 0.23985 0.24440 Eigenvalues --- 0.25190 0.25613 0.27841 0.30315 0.31195 Eigenvalues --- 0.34651 0.36570 0.37137 0.37211 0.37229 Eigenvalues --- 0.37230 0.37231 0.37232 0.37247 0.37267 Eigenvalues --- 0.37373 0.37581 0.38333 0.38542 0.45765 Eigenvalues --- 0.57296 0.80213 0.946561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 D83 R23 R2 1 0.59484 0.59071 0.15129 -0.14838 -0.14564 R11 R14 D69 D66 D44 1 -0.13613 0.12167 -0.12145 -0.12025 0.10865 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03221 -0.04481 0.00245 -0.10484 2 R2 0.15216 -0.14564 -0.00271 -0.00975 3 R3 -0.00081 -0.00535 0.00232 0.00576 4 R4 -0.49961 0.59484 0.00338 0.00767 5 R5 -0.00156 -0.01299 -0.00108 0.00955 6 R6 -0.00128 0.00141 -0.00198 0.01617 7 R7 -0.00127 0.00164 -0.00016 0.01747 8 R8 0.03891 -0.02607 -0.00139 0.01986 9 R9 -0.00135 0.00051 -0.00185 0.02201 10 R10 -0.00124 0.00513 -0.00036 0.02298 11 R11 0.07453 -0.13613 0.00896 0.02585 12 R12 -0.00080 -0.00138 0.00057 0.03390 13 R13 -0.45425 0.59071 0.00135 0.03469 14 R14 -0.11742 0.12167 -0.00197 0.03600 15 R15 -0.00077 0.00069 -0.00107 0.03715 16 R16 -0.00075 -0.00237 0.00345 0.04195 17 R17 0.00094 -0.00781 0.00080 0.04883 18 R18 -0.01415 -0.00510 0.00049 0.05047 19 R19 0.00116 -0.00554 -0.00036 0.05763 20 R20 0.02278 -0.01101 -0.00190 0.06924 21 R21 0.01194 -0.00980 -0.00122 0.07133 22 R22 0.00114 -0.00582 0.00117 0.07412 23 R23 0.12883 -0.14838 0.00104 0.07655 24 R24 -0.00049 -0.00691 -0.00392 0.08107 25 R25 -0.00050 -0.01188 -0.00101 0.08284 26 A1 0.00975 0.02443 -0.00179 0.08515 27 A2 0.01765 0.01146 -0.00072 0.08894 28 A3 -0.01374 -0.01262 0.00347 0.09280 29 A4 -0.02746 -0.00475 -0.00081 0.10103 30 A5 -0.01407 -0.03501 -0.00302 0.10878 31 A6 0.03138 -0.03390 0.00435 0.11439 32 A7 -0.02608 0.00370 0.00550 0.12857 33 A8 0.00565 -0.00380 0.00094 0.13860 34 A9 0.00941 0.00159 0.00169 0.14876 35 A10 0.01131 -0.00672 -0.00061 0.15742 36 A11 0.00438 0.00871 0.00054 0.16048 37 A12 -0.00297 -0.00403 0.00388 0.19905 38 A13 0.01923 0.02088 0.00284 0.21879 39 A14 0.00682 -0.01959 -0.00222 0.23985 40 A15 -0.01746 0.01400 0.00046 0.24440 41 A16 -0.00480 -0.02975 -0.00919 0.25190 42 A17 -0.00624 0.01186 -0.00373 0.25613 43 A18 0.00281 -0.00182 0.00222 0.27841 44 A19 -0.00435 0.02818 -0.00153 0.30315 45 A20 -0.01777 -0.01424 0.01078 0.31195 46 A21 -0.00645 -0.03459 -0.00655 0.34651 47 A22 0.02019 0.01899 0.01779 0.36570 48 A23 0.00452 -0.02391 0.00125 0.37137 49 A24 0.00709 -0.02197 0.00234 0.37211 50 A25 -0.03379 -0.00209 -0.00032 0.37229 51 A26 0.01698 0.02908 0.00001 0.37230 52 A27 0.01769 -0.02922 -0.00008 0.37231 53 A28 0.03421 0.01601 -0.00023 0.37232 54 A29 -0.01682 0.00986 0.00040 0.37247 55 A30 -0.01823 -0.02753 -0.00077 0.37267 56 A31 -0.00321 -0.00599 -0.00872 0.37373 57 A32 0.00687 -0.00091 -0.00391 0.37581 58 A33 0.00180 0.00679 -0.01113 0.38333 59 A34 0.01988 -0.02416 -0.02452 0.38542 60 A35 0.02215 -0.01209 -0.04554 0.45765 61 A36 -0.00959 -0.00054 0.00198 0.57296 62 A37 -0.01538 0.01003 -0.00050 0.80213 63 A38 0.09756 -0.05919 0.05853 0.94656 64 A39 0.01630 -0.02010 0.000001000.00000 65 A40 -0.07312 -0.01970 0.000001000.00000 66 A41 -0.04431 0.02399 0.000001000.00000 67 A42 -0.00192 -0.00014 0.000001000.00000 68 A43 0.03372 0.02335 0.000001000.00000 69 A44 -0.08492 0.00792 0.000001000.00000 70 A45 0.01870 -0.02966 0.000001000.00000 71 A46 0.06951 -0.08481 0.000001000.00000 72 A47 0.01792 0.01255 0.000001000.00000 73 A48 0.01372 0.01476 0.000001000.00000 74 A49 -0.03941 0.02971 0.000001000.00000 75 D1 0.01803 0.07752 0.000001000.00000 76 D2 0.01885 0.06877 0.000001000.00000 77 D3 0.02391 0.06258 0.000001000.00000 78 D4 0.02407 -0.01199 0.000001000.00000 79 D5 0.02488 -0.02073 0.000001000.00000 80 D6 0.02994 -0.02693 0.000001000.00000 81 D7 -0.00585 0.03139 0.000001000.00000 82 D8 -0.00503 0.02264 0.000001000.00000 83 D9 0.00003 0.01645 0.000001000.00000 84 D10 -0.04907 -0.08040 0.000001000.00000 85 D11 -0.05659 -0.09451 0.000001000.00000 86 D12 -0.04563 0.01449 0.000001000.00000 87 D13 -0.05314 0.00037 0.000001000.00000 88 D14 -0.02609 -0.04890 0.000001000.00000 89 D15 -0.03361 -0.06301 0.000001000.00000 90 D16 -0.09063 0.01186 0.000001000.00000 91 D17 -0.09781 0.01927 0.000001000.00000 92 D18 -0.11062 0.01391 0.000001000.00000 93 D19 -0.08465 0.03093 0.000001000.00000 94 D20 -0.09183 0.03834 0.000001000.00000 95 D21 -0.10465 0.03297 0.000001000.00000 96 D22 -0.10870 0.00559 0.000001000.00000 97 D23 -0.11588 0.01299 0.000001000.00000 98 D24 -0.12869 0.00763 0.000001000.00000 99 D25 0.00748 -0.00139 0.000001000.00000 100 D26 0.01751 -0.03863 0.000001000.00000 101 D27 0.01494 -0.04440 0.000001000.00000 102 D28 0.01012 0.00570 0.000001000.00000 103 D29 0.02015 -0.03154 0.000001000.00000 104 D30 0.01758 -0.03732 0.000001000.00000 105 D31 0.00494 0.00932 0.000001000.00000 106 D32 0.01497 -0.02792 0.000001000.00000 107 D33 0.01240 -0.03370 0.000001000.00000 108 D34 0.03583 -0.08265 0.000001000.00000 109 D35 0.03563 0.00611 0.000001000.00000 110 D36 0.03531 -0.04240 0.000001000.00000 111 D37 0.01995 -0.05118 0.000001000.00000 112 D38 0.01974 0.03758 0.000001000.00000 113 D39 0.01942 -0.01094 0.000001000.00000 114 D40 0.02251 -0.03784 0.000001000.00000 115 D41 0.02230 0.05092 0.000001000.00000 116 D42 0.02198 0.00240 0.000001000.00000 117 D43 -0.06247 0.09163 0.000001000.00000 118 D44 -0.06962 0.10865 0.000001000.00000 119 D45 -0.05291 0.00675 0.000001000.00000 120 D46 -0.06006 0.02376 0.000001000.00000 121 D47 -0.06819 0.04400 0.000001000.00000 122 D48 -0.07534 0.06102 0.000001000.00000 123 D49 -0.09634 0.02100 0.000001000.00000 124 D50 -0.09649 0.02748 0.000001000.00000 125 D51 -0.10558 0.01512 0.000001000.00000 126 D52 -0.09175 0.00325 0.000001000.00000 127 D53 -0.09190 0.00974 0.000001000.00000 128 D54 -0.10099 -0.00263 0.000001000.00000 129 D55 -0.11457 -0.00746 0.000001000.00000 130 D56 -0.11472 -0.00098 0.000001000.00000 131 D57 -0.12382 -0.01334 0.000001000.00000 132 D58 0.08748 -0.00923 0.000001000.00000 133 D59 0.09486 0.00129 0.000001000.00000 134 D60 0.09455 -0.01981 0.000001000.00000 135 D61 0.10193 -0.00929 0.000001000.00000 136 D62 0.03869 -0.02655 0.000001000.00000 137 D63 0.01547 -0.02698 0.000001000.00000 138 D64 0.02774 -0.02826 0.000001000.00000 139 D65 0.03558 -0.00295 0.000001000.00000 140 D66 0.06193 -0.12025 0.000001000.00000 141 D67 0.05759 -0.02946 0.000001000.00000 142 D68 0.06542 -0.00415 0.000001000.00000 143 D69 0.09177 -0.12145 0.000001000.00000 144 D70 -0.09344 0.04397 0.000001000.00000 145 D71 -0.11140 0.02961 0.000001000.00000 146 D72 0.07751 -0.01135 0.000001000.00000 147 D73 0.12007 -0.04915 0.000001000.00000 148 D74 0.10510 0.04770 0.000001000.00000 149 D75 0.09842 0.00869 0.000001000.00000 150 D76 0.14099 -0.02911 0.000001000.00000 151 D77 0.12602 0.06774 0.000001000.00000 152 D78 0.08639 -0.03578 0.000001000.00000 153 D79 0.00614 -0.03410 0.000001000.00000 154 D80 -0.00264 0.08656 0.000001000.00000 155 D81 -0.01110 0.02895 0.000001000.00000 156 D82 -0.09135 0.03063 0.000001000.00000 157 D83 -0.10013 0.15129 0.000001000.00000 158 D84 0.01916 -0.06662 0.000001000.00000 159 D85 -0.06109 -0.06493 0.000001000.00000 160 D86 -0.06987 0.05572 0.000001000.00000 RFO step: Lambda0=5.706369394D-05 Lambda=-1.69205367D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07017050 RMS(Int)= 0.00474334 Iteration 2 RMS(Cart)= 0.00480721 RMS(Int)= 0.00111088 Iteration 3 RMS(Cart)= 0.00002355 RMS(Int)= 0.00111049 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00111049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86299 -0.01711 0.00000 -0.06054 -0.06067 2.80233 R2 2.65853 -0.01756 0.00000 -0.03155 -0.03143 2.62709 R3 2.08752 -0.00279 0.00000 -0.00757 -0.00757 2.07996 R4 4.08303 0.00206 0.00000 0.04528 0.04611 4.12914 R5 2.90418 -0.01244 0.00000 -0.05557 -0.05594 2.84824 R6 2.12549 -0.00187 0.00000 -0.00368 -0.00368 2.12181 R7 2.12484 -0.00199 0.00000 -0.00775 -0.00775 2.11709 R8 2.84014 -0.01131 0.00000 -0.03256 -0.03293 2.80721 R9 2.13068 -0.00068 0.00000 0.00143 0.00143 2.13211 R10 2.12206 -0.00310 0.00000 -0.01235 -0.01235 2.10971 R11 2.66958 -0.02341 0.00000 -0.06798 -0.06797 2.60161 R12 2.08644 -0.00325 0.00000 -0.00889 -0.00889 2.07755 R13 4.09580 -0.00117 0.00000 -0.02984 -0.03045 4.06535 R14 2.65904 -0.01049 0.00000 -0.03820 -0.03811 2.62093 R15 2.08439 -0.00309 0.00000 -0.00968 -0.00968 2.07470 R16 2.08216 -0.00188 0.00000 -0.00420 -0.00420 2.07796 R17 2.63227 0.02496 0.00000 0.05199 0.05279 2.68505 R18 2.77648 0.02312 0.00000 0.05439 0.05542 2.83190 R19 2.28446 0.03358 0.00000 0.03691 0.03691 2.32137 R20 2.63069 0.02411 0.00000 0.04728 0.04672 2.67741 R21 2.78508 0.02149 0.00000 0.05665 0.05554 2.84062 R22 2.28583 0.03210 0.00000 0.03467 0.03467 2.32050 R23 2.63159 0.01973 0.00000 0.05584 0.05603 2.68762 R24 2.06126 0.00243 0.00000 0.00888 0.00888 2.07014 R25 2.06223 0.00229 0.00000 0.00699 0.00699 2.06921 A1 2.11509 -0.00355 0.00000 -0.00946 -0.01016 2.10493 A2 2.03471 0.00033 0.00000 -0.00160 -0.00112 2.03359 A3 1.57061 0.00655 0.00000 0.01341 0.01268 1.58329 A4 2.07157 0.00268 0.00000 0.01287 0.01302 2.08459 A5 1.72876 -0.00198 0.00000 -0.01971 -0.01886 1.70990 A6 1.74109 -0.00329 0.00000 0.00100 0.00107 1.74216 A7 1.95762 0.00054 0.00000 -0.00942 -0.01172 1.94591 A8 1.90742 -0.00028 0.00000 0.00351 0.00422 1.91164 A9 1.93152 -0.00037 0.00000 0.01329 0.01381 1.94533 A10 1.92178 -0.00161 0.00000 -0.01182 -0.01091 1.91087 A11 1.90371 0.00109 0.00000 0.00969 0.01020 1.91391 A12 1.83808 0.00062 0.00000 -0.00505 -0.00540 1.83269 A13 1.97547 0.00162 0.00000 -0.00397 -0.00760 1.96787 A14 1.89891 -0.00208 0.00000 -0.02563 -0.02472 1.87418 A15 1.92624 0.00039 0.00000 0.01435 0.01505 1.94129 A16 1.84189 0.00034 0.00000 -0.01587 -0.01554 1.82635 A17 1.94827 -0.00090 0.00000 0.01840 0.01963 1.96790 A18 1.86736 0.00050 0.00000 0.01065 0.01039 1.87774 A19 2.05776 -0.00353 0.00000 -0.03902 -0.03928 2.01847 A20 2.03921 0.00120 0.00000 0.00943 0.00881 2.04802 A21 1.72333 0.00506 0.00000 0.08340 0.08286 1.80620 A22 2.11228 0.00168 0.00000 0.00823 0.00768 2.11996 A23 1.64642 0.00011 0.00000 -0.01663 -0.01573 1.63070 A24 1.70379 -0.00345 0.00000 -0.01249 -0.01264 1.69115 A25 2.05118 0.00183 0.00000 -0.00426 -0.00558 2.04560 A26 2.11480 -0.00149 0.00000 0.00407 0.00374 2.11854 A27 2.10280 -0.00003 0.00000 0.01053 0.01033 2.11313 A28 2.06957 0.00307 0.00000 0.01011 0.00965 2.07922 A29 2.10298 -0.00174 0.00000 -0.00337 -0.00308 2.09990 A30 2.09915 -0.00105 0.00000 -0.00685 -0.00661 2.09253 A31 1.90796 -0.00524 0.00000 -0.01247 -0.01540 1.89255 A32 2.01490 0.00432 0.00000 0.02378 0.01606 2.03097 A33 2.33765 0.00234 0.00000 0.02944 0.02176 2.35941 A34 1.87245 0.00505 0.00000 0.01822 0.02075 1.89320 A35 1.91074 -0.00495 0.00000 -0.01122 -0.01254 1.89820 A36 2.01629 0.00485 0.00000 0.01719 0.01608 2.03237 A37 2.34431 0.00102 0.00000 0.00707 0.00592 2.35022 A38 1.72804 0.00008 0.00000 0.01897 0.01886 1.74690 A39 1.92075 -0.00473 0.00000 -0.00378 -0.00448 1.91626 A40 1.52748 0.00262 0.00000 0.01443 0.01509 1.54257 A41 1.85715 0.00340 0.00000 0.00418 0.00448 1.86163 A42 2.10913 -0.00210 0.00000 -0.01779 -0.01820 2.09093 A43 2.20374 -0.00061 0.00000 -0.00227 -0.00257 2.20117 A44 1.75374 0.00196 0.00000 -0.00111 -0.00119 1.75255 A45 1.85177 -0.00509 0.00000 -0.02983 -0.03011 1.82166 A46 1.56446 0.00166 0.00000 0.03208 0.03220 1.59665 A47 1.86991 0.00216 0.00000 0.00409 0.00513 1.87504 A48 2.09974 -0.00194 0.00000 -0.01508 -0.01574 2.08401 A49 2.20221 0.00040 0.00000 0.00838 0.00815 2.21037 D1 -0.33462 0.00034 0.00000 0.09281 0.09209 -0.24253 D2 1.80172 -0.00154 0.00000 0.07390 0.07343 1.87515 D3 -2.46498 -0.00117 0.00000 0.07740 0.07733 -2.38766 D4 -3.10084 0.00132 0.00000 0.08465 0.08413 -3.01671 D5 -0.96450 -0.00055 0.00000 0.06574 0.06547 -0.89903 D6 1.05199 -0.00019 0.00000 0.06924 0.06937 1.12135 D7 1.42099 0.00165 0.00000 0.07685 0.07658 1.49757 D8 -2.72585 -0.00023 0.00000 0.05794 0.05791 -2.66794 D9 -0.70937 0.00014 0.00000 0.06144 0.06181 -0.64756 D10 0.58954 -0.00030 0.00000 -0.01174 -0.01220 0.57734 D11 -2.71390 0.00153 0.00000 -0.01312 -0.01309 -2.72699 D12 -2.93512 -0.00183 0.00000 -0.00656 -0.00715 -2.94227 D13 0.04463 0.00000 0.00000 -0.00794 -0.00804 0.03659 D14 -1.07760 -0.00608 0.00000 -0.01333 -0.01348 -1.09108 D15 1.90215 -0.00425 0.00000 -0.01471 -0.01437 1.88778 D16 -3.11328 0.00075 0.00000 0.00103 0.00089 -3.11240 D17 -1.16854 0.00225 0.00000 -0.00426 -0.00316 -1.17170 D18 1.06156 0.00218 0.00000 0.00977 0.01007 1.07163 D19 -0.99058 -0.00183 0.00000 -0.00802 -0.00902 -0.99961 D20 0.95416 -0.00033 0.00000 -0.01331 -0.01307 0.94109 D21 -3.09892 -0.00040 0.00000 0.00073 0.00016 -3.09876 D22 1.12787 -0.00056 0.00000 -0.00002 -0.00056 1.12730 D23 3.07261 0.00094 0.00000 -0.00531 -0.00462 3.06800 D24 -0.98047 0.00087 0.00000 0.00872 0.00862 -0.97186 D25 -0.32034 0.00049 0.00000 -0.13499 -0.13462 -0.45496 D26 1.72119 0.00053 0.00000 -0.17385 -0.17356 1.54764 D27 -2.51809 0.00013 0.00000 -0.16790 -0.16725 -2.68534 D28 -2.44850 0.00162 0.00000 -0.12465 -0.12457 -2.57308 D29 -0.40697 0.00165 0.00000 -0.16351 -0.16351 -0.57048 D30 1.63692 0.00126 0.00000 -0.15756 -0.15720 1.47972 D31 1.82579 0.00115 0.00000 -0.11755 -0.11776 1.70803 D32 -2.41586 0.00119 0.00000 -0.15640 -0.15670 -2.57256 D33 -0.37196 0.00080 0.00000 -0.15045 -0.15039 -0.52236 D34 0.79393 -0.00079 0.00000 0.11887 0.11835 0.91227 D35 -2.74652 -0.00206 0.00000 0.06621 0.06654 -2.67997 D36 -0.94556 -0.00290 0.00000 0.10075 0.10253 -0.84303 D37 -1.28084 0.00063 0.00000 0.16255 0.16182 -1.11902 D38 1.46190 -0.00064 0.00000 0.10989 0.11001 1.57191 D39 -3.02033 -0.00148 0.00000 0.14442 0.14600 -2.87433 D40 2.97986 0.00029 0.00000 0.14982 0.14873 3.12860 D41 -0.56058 -0.00098 0.00000 0.09716 0.09693 -0.46365 D42 1.24037 -0.00182 0.00000 0.13169 0.13292 1.37329 D43 -0.58474 -0.00012 0.00000 -0.03362 -0.03279 -0.61753 D44 2.73760 -0.00208 0.00000 -0.09895 -0.09803 2.63956 D45 2.97315 0.00139 0.00000 0.02170 0.02170 2.99485 D46 0.01230 -0.00058 0.00000 -0.04363 -0.04354 -0.03124 D47 1.20023 0.00507 0.00000 0.04531 0.04517 1.24540 D48 -1.76062 0.00310 0.00000 -0.02002 -0.02008 -1.78070 D49 2.96859 0.00035 0.00000 -0.05175 -0.05213 2.91646 D50 1.02705 -0.00198 0.00000 -0.06381 -0.06426 0.96279 D51 -1.20545 -0.00135 0.00000 -0.06665 -0.06691 -1.27235 D52 0.88978 0.00308 0.00000 -0.02245 -0.02248 0.86730 D53 -1.05176 0.00075 0.00000 -0.03450 -0.03461 -1.08637 D54 2.99893 0.00138 0.00000 -0.03735 -0.03726 2.96167 D55 -1.24154 0.00194 0.00000 -0.02529 -0.02525 -1.26679 D56 3.10011 -0.00039 0.00000 -0.03734 -0.03739 3.06273 D57 0.86762 0.00024 0.00000 -0.04019 -0.04003 0.82758 D58 -0.11172 0.00088 0.00000 -0.01229 -0.01171 -0.12343 D59 -3.09184 -0.00088 0.00000 -0.01124 -0.01116 -3.10300 D60 2.85043 0.00267 0.00000 0.05188 0.05261 2.90304 D61 -0.12969 0.00091 0.00000 0.05293 0.05317 -0.07652 D62 -0.07929 0.00339 0.00000 0.00917 0.00898 -0.07031 D63 -3.02591 -0.00289 0.00000 -0.16677 -0.16547 3.09181 D64 1.94779 -0.00604 0.00000 -0.02529 -0.02525 1.92254 D65 0.01712 -0.00193 0.00000 0.00645 0.00651 0.02364 D66 -2.66376 -0.00337 0.00000 0.00832 0.00806 -2.65570 D67 -1.43922 0.00187 0.00000 0.19358 0.19407 -1.24515 D68 2.91331 0.00598 0.00000 0.22532 0.22583 3.13913 D69 0.23242 0.00454 0.00000 0.22719 0.22737 0.45980 D70 0.11008 -0.00375 0.00000 -0.02151 -0.02115 0.08893 D71 3.11076 0.00172 0.00000 0.05588 0.05641 -3.11602 D72 -2.09143 0.00682 0.00000 0.02196 0.02217 -2.06926 D73 -0.09977 0.00275 0.00000 0.02660 0.02628 -0.07349 D74 2.57732 0.00407 0.00000 -0.00324 -0.00313 2.57419 D75 1.22825 -0.00037 0.00000 -0.07647 -0.07614 1.15211 D76 -3.06327 -0.00444 0.00000 -0.07183 -0.07203 -3.13530 D77 -0.38618 -0.00311 0.00000 -0.10167 -0.10144 -0.48762 D78 0.04237 -0.00151 0.00000 0.01481 0.01431 0.05668 D79 1.90440 -0.00055 0.00000 0.00299 0.00274 1.90714 D80 -1.73273 0.00024 0.00000 -0.00712 -0.00719 -1.73992 D81 -1.81351 -0.00123 0.00000 -0.00725 -0.00747 -1.82099 D82 0.04852 -0.00028 0.00000 -0.01906 -0.01905 0.02947 D83 2.69457 0.00052 0.00000 -0.02918 -0.02898 2.66559 D84 1.82534 -0.00223 0.00000 0.02994 0.02958 1.85492 D85 -2.59581 -0.00127 0.00000 0.01813 0.01801 -2.57780 D86 0.05024 -0.00048 0.00000 0.00801 0.00808 0.05832 Item Value Threshold Converged? Maximum Force 0.033583 0.000450 NO RMS Force 0.006700 0.000300 NO Maximum Displacement 0.379333 0.001800 NO RMS Displacement 0.070198 0.001200 NO Predicted change in Energy=-1.375658D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.548732 -0.496019 -1.408418 2 6 0 -3.259349 -1.167148 -1.701935 3 6 0 -2.101096 -0.438301 -1.070301 4 6 0 -2.376422 1.006501 -0.861746 5 6 0 -3.540310 1.300125 -0.187591 6 6 0 -4.631474 0.475418 -0.417402 7 1 0 -1.966505 -0.855935 -0.030858 8 1 0 -3.290352 -2.222795 -1.320673 9 1 0 -3.088497 -1.262067 -2.805071 10 1 0 -5.460891 -1.023730 -1.726152 11 1 0 -1.513244 1.687018 -0.839790 12 1 0 -3.635739 2.210398 0.418751 13 1 0 -5.593485 0.690878 0.069688 14 1 0 -1.153867 -0.620601 -1.632346 15 6 0 -5.504200 1.686490 -2.998268 16 8 0 -5.110788 2.993469 -2.603424 17 6 0 -3.712268 2.991956 -2.376406 18 6 0 -3.161807 1.646661 -2.759488 19 6 0 -4.275157 0.837413 -3.117672 20 1 0 -2.148942 1.569546 -3.169633 21 1 0 -4.271516 -0.008371 -3.813098 22 8 0 -6.706113 1.510426 -3.181077 23 8 0 -3.218401 4.050865 -1.998672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482928 0.000000 3 C 2.471554 1.507226 0.000000 4 C 2.697286 2.492034 1.485514 0.000000 5 C 2.394466 2.908541 2.423352 1.376711 0.000000 6 C 1.390198 2.496152 2.768388 2.358973 1.386937 7 H 2.948747 2.135603 1.128263 2.080163 2.673953 8 H 2.138451 1.122814 2.159036 3.387364 3.709086 9 H 2.160961 1.120316 2.159393 3.070825 3.690550 10 H 1.100666 2.206341 3.472907 3.792491 3.384686 11 H 3.781954 3.455205 2.217134 1.099391 2.164265 12 H 3.390693 4.005845 3.404116 2.162156 1.097886 13 H 2.164494 3.469741 3.843358 3.364028 2.157059 14 H 3.404523 2.176376 1.116410 2.176218 3.386977 15 C 2.864243 3.855267 4.451169 3.848390 3.450514 16 O 3.731015 4.642332 4.815159 3.802400 3.342165 17 C 3.715191 4.237711 4.008546 2.832086 2.771781 18 C 2.887911 3.007566 2.885398 2.151293 2.622595 19 C 2.185048 2.656020 3.247416 2.953471 3.056055 20 H 3.623180 3.297975 2.905328 2.386443 3.301676 21 H 2.469238 2.612327 3.523988 3.651277 3.923152 22 O 3.438376 4.608410 5.427622 4.937556 4.362051 23 O 4.774132 5.226604 4.718352 3.357034 3.309110 6 7 8 9 10 6 C 0.000000 7 H 3.003994 0.000000 8 H 3.145610 2.298804 0.000000 9 H 3.331756 3.019945 1.779657 0.000000 10 H 2.155970 3.887532 2.512649 2.617082 0.000000 11 H 3.371905 2.706737 4.321573 3.878253 4.870082 12 H 2.168132 3.520070 4.774734 4.769750 4.288516 13 H 1.099611 3.944328 3.965730 4.284063 2.486465 14 H 3.843318 1.811223 2.688631 2.351501 4.326865 15 C 2.981479 5.271123 4.795618 3.816665 2.994236 16 O 3.368830 5.596653 5.671758 4.715921 4.126750 17 C 3.318976 4.832758 5.337247 4.320828 4.427894 18 C 3.002849 3.890650 4.130302 2.910008 3.672132 19 C 2.747628 4.210193 3.682922 2.431810 2.608859 20 H 3.864564 3.970914 4.370734 3.005612 4.447215 21 H 3.448822 4.509632 3.475418 1.996848 2.607855 22 O 3.607391 6.163394 5.391239 4.573318 3.176371 23 O 4.157043 5.432884 6.310599 5.375351 5.554686 11 12 13 14 15 11 H 0.000000 12 H 2.522466 0.000000 13 H 4.297419 2.502709 0.000000 14 H 2.466252 4.287335 4.932251 0.000000 15 C 4.537263 3.929585 3.226696 5.110167 0.000000 16 O 4.214207 3.452899 3.560962 5.446257 1.420869 17 C 2.983246 2.903376 3.849326 4.488831 2.302601 18 C 2.530736 3.262455 3.851080 3.231523 2.354869 19 C 3.679502 3.847106 3.452350 3.751593 1.498578 20 H 2.417866 3.936718 4.809380 2.854850 3.361666 21 H 4.395789 4.820341 4.160839 3.853600 2.248558 22 O 5.699008 4.782877 3.532290 6.145508 1.228418 23 O 3.136613 3.066826 4.605284 5.120457 3.437199 16 17 18 19 20 16 O 0.000000 17 C 1.416827 0.000000 18 C 2.374190 1.503189 0.000000 19 C 2.368819 2.346992 1.422226 0.000000 20 H 3.334768 2.257530 1.095472 2.249335 0.000000 21 H 3.343461 3.373248 2.254036 1.094981 2.721982 22 O 2.253477 3.435918 3.571890 2.523194 4.557568 23 O 2.250542 1.227956 2.522349 3.563027 2.944798 21 22 23 21 H 0.000000 22 O 2.938274 0.000000 23 O 4.569309 4.473929 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 -1.230905 1.364354 0.396019 2 6 0 -2.273302 0.916926 -0.559120 3 6 0 -2.561581 -0.555167 -0.412263 4 6 0 -1.408465 -1.314485 0.135927 5 6 0 -0.871753 -0.821930 1.304115 6 6 0 -0.854047 0.555843 1.462292 7 1 0 -3.370874 -0.664133 0.366292 8 1 0 -3.215992 1.502150 -0.387188 9 1 0 -1.982265 1.140222 -1.617678 10 1 0 -1.041909 2.447553 0.445265 11 1 0 -1.335939 -2.380157 -0.124347 12 1 0 -0.378240 -1.481977 2.029469 13 1 0 -0.402562 0.998426 2.361974 14 1 0 -2.949826 -0.988081 -1.365270 15 6 0 1.559938 1.112034 -0.196786 16 8 0 2.194388 -0.099961 0.187153 17 6 0 1.394050 -1.183948 -0.250829 18 6 0 0.248725 -0.643084 -1.060319 19 6 0 0.341717 0.774890 -1.001775 20 1 0 -0.154581 -1.229922 -1.892800 21 1 0 -0.020058 1.485115 -1.752562 22 8 0 2.107840 2.151700 0.160857 23 8 0 1.796019 -2.309464 0.031148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2671151 0.8497200 0.6418245 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0351942366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001155 -0.002640 -0.004380 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.424427871965E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006850798 -0.001555647 -0.004083596 2 6 0.002018251 -0.008582749 -0.004688070 3 6 0.009199655 -0.002994278 0.002415145 4 6 0.020119733 0.003418079 -0.009126137 5 6 -0.009523705 0.011497251 0.015391859 6 6 -0.016740034 -0.003546245 0.001903730 7 1 0.004633852 -0.002405309 0.000584132 8 1 -0.001018839 -0.001336879 0.002774529 9 1 -0.000091261 -0.001915778 -0.002483006 10 1 -0.000886032 -0.000084835 -0.001837782 11 1 0.001315580 0.001290995 0.000019670 12 1 -0.001275116 0.002592948 0.000684300 13 1 -0.002085150 0.000808144 -0.000652282 14 1 0.000545719 0.001425060 -0.002339725 15 6 -0.000282048 0.003792622 -0.000733860 16 8 0.004719225 -0.009407952 0.004007388 17 6 -0.000977995 0.004075183 -0.008938474 18 6 -0.013375710 -0.000489028 -0.002282703 19 6 0.000470409 0.015348999 0.006734768 20 1 -0.001926395 -0.001320942 0.001329649 21 1 -0.000128797 0.001873946 0.001888188 22 8 0.020502663 0.003697570 0.003426725 23 8 -0.008363207 -0.016181153 -0.003994450 ------------------------------------------------------------------- Cartesian Forces: Max 0.020502663 RMS 0.006715122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025850267 RMS 0.004633724 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10523 -0.00395 0.00527 0.00716 0.00928 Eigenvalues --- 0.01603 0.01758 0.01985 0.02190 0.02308 Eigenvalues --- 0.02376 0.03447 0.03526 0.03653 0.03767 Eigenvalues --- 0.04290 0.04878 0.05059 0.05954 0.06893 Eigenvalues --- 0.07064 0.07319 0.07562 0.08083 0.08197 Eigenvalues --- 0.08460 0.08942 0.09197 0.10060 0.10677 Eigenvalues --- 0.11656 0.12631 0.13894 0.14988 0.15824 Eigenvalues --- 0.16098 0.19685 0.21912 0.24357 0.24968 Eigenvalues --- 0.25146 0.25551 0.27881 0.30051 0.31281 Eigenvalues --- 0.34619 0.36796 0.37154 0.37219 0.37228 Eigenvalues --- 0.37230 0.37231 0.37233 0.37248 0.37267 Eigenvalues --- 0.37418 0.37604 0.38439 0.39880 0.47489 Eigenvalues --- 0.57295 0.80215 0.962751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 D83 R2 R23 1 0.59535 0.59100 0.15205 -0.14606 -0.14576 R11 D69 R14 D66 D44 1 -0.13733 -0.12401 0.12003 -0.11929 0.10775 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02998 -0.04647 -0.00074 -0.10523 2 R2 0.15255 -0.14606 0.00047 -0.00395 3 R3 -0.00104 -0.00531 0.00276 0.00527 4 R4 -0.50260 0.59535 -0.00376 0.00716 5 R5 0.00190 -0.01542 0.00058 0.00928 6 R6 -0.00178 0.00136 -0.00098 0.01603 7 R7 -0.00170 0.00159 -0.00181 0.01758 8 R8 0.04009 -0.02664 -0.00321 0.01985 9 R9 -0.00197 0.00043 -0.00403 0.02190 10 R10 -0.00157 0.00520 -0.00070 0.02308 11 R11 0.07629 -0.13733 0.00658 0.02376 12 R12 -0.00099 -0.00140 -0.00088 0.03447 13 R13 -0.45750 0.59100 -0.00142 0.03526 14 R14 -0.11678 0.12003 0.00108 0.03653 15 R15 -0.00094 0.00059 0.00176 0.03767 16 R16 -0.00100 -0.00242 -0.00009 0.04290 17 R17 0.00089 -0.00725 0.00099 0.04878 18 R18 -0.01361 -0.00434 -0.00057 0.05059 19 R19 0.00101 -0.00502 -0.00064 0.05954 20 R20 0.02173 -0.01052 0.00130 0.06893 21 R21 0.01092 -0.00941 0.00051 0.07064 22 R22 0.00103 -0.00539 -0.00032 0.07319 23 R23 0.12641 -0.14576 0.00034 0.07562 24 R24 -0.00086 -0.00674 0.00108 0.08083 25 R25 -0.00084 -0.01166 -0.00091 0.08197 26 A1 0.00792 0.02476 -0.00054 0.08460 27 A2 0.01813 0.01071 0.00032 0.08942 28 A3 -0.01218 -0.01240 -0.00062 0.09197 29 A4 -0.02766 -0.00451 0.00069 0.10060 30 A5 -0.01180 -0.03693 -0.00207 0.10677 31 A6 0.03110 -0.03283 0.00159 0.11656 32 A7 -0.02269 0.00208 0.00056 0.12631 33 A8 0.00460 -0.00359 0.00170 0.13894 34 A9 0.00789 0.00223 0.00094 0.14988 35 A10 0.00993 -0.00528 -0.00088 0.15824 36 A11 0.00386 0.00800 -0.00009 0.16098 37 A12 -0.00200 -0.00399 -0.00359 0.19685 38 A13 0.01704 0.02334 0.00096 0.21912 39 A14 0.00884 -0.01980 -0.00132 0.24357 40 A15 -0.01775 0.01190 -0.00058 0.24968 41 A16 -0.00329 -0.02963 0.00226 0.25146 42 A17 -0.00591 0.00992 0.00470 0.25551 43 A18 0.00238 -0.00152 -0.00083 0.27881 44 A19 -0.00418 0.03199 0.00233 0.30051 45 A20 -0.01739 -0.01259 -0.00481 0.31281 46 A21 -0.00834 -0.03620 0.00380 0.34619 47 A22 0.01867 0.01896 -0.00748 0.36796 48 A23 0.00662 -0.02584 -0.00225 0.37154 49 A24 0.00938 -0.01972 -0.00167 0.37219 50 A25 -0.03298 -0.00151 -0.00005 0.37228 51 A26 0.01647 0.02876 -0.00006 0.37230 52 A27 0.01716 -0.02882 0.00017 0.37231 53 A28 0.03416 0.01516 0.00097 0.37233 54 A29 -0.01663 0.01033 -0.00042 0.37248 55 A30 -0.01810 -0.02729 -0.00010 0.37267 56 A31 -0.00364 -0.00579 0.00376 0.37418 57 A32 0.00531 -0.00291 0.00222 0.37604 58 A33 -0.00114 0.00861 0.00119 0.38439 59 A34 0.01818 -0.02289 0.02697 0.39880 60 A35 0.02190 -0.01185 0.03368 0.47489 61 A36 -0.00837 0.00006 0.00430 0.57295 62 A37 -0.01486 0.01052 0.00140 0.80215 63 A38 0.09891 -0.06081 -0.03547 0.96275 64 A39 0.01393 -0.01825 0.000001000.00000 65 A40 -0.07007 -0.02078 0.000001000.00000 66 A41 -0.04457 0.02421 0.000001000.00000 67 A42 -0.00226 0.00152 0.000001000.00000 68 A43 0.03227 0.02501 0.000001000.00000 69 A44 -0.08339 0.00777 0.000001000.00000 70 A45 0.01811 -0.02761 0.000001000.00000 71 A46 0.07037 -0.08604 0.000001000.00000 72 A47 0.01739 0.01190 0.000001000.00000 73 A48 0.01412 0.01494 0.000001000.00000 74 A49 -0.04066 0.03062 0.000001000.00000 75 D1 0.01125 0.07487 0.000001000.00000 76 D2 0.01200 0.06716 0.000001000.00000 77 D3 0.01695 0.06139 0.000001000.00000 78 D4 0.02179 -0.01490 0.000001000.00000 79 D5 0.02253 -0.02261 0.000001000.00000 80 D6 0.02749 -0.02838 0.000001000.00000 81 D7 -0.00896 0.02711 0.000001000.00000 82 D8 -0.00822 0.01939 0.000001000.00000 83 D9 -0.00326 0.01362 0.000001000.00000 84 D10 -0.04755 -0.08010 0.000001000.00000 85 D11 -0.05317 -0.09525 0.000001000.00000 86 D12 -0.04864 0.01565 0.000001000.00000 87 D13 -0.05425 0.00050 0.000001000.00000 88 D14 -0.02759 -0.04794 0.000001000.00000 89 D15 -0.03321 -0.06309 0.000001000.00000 90 D16 -0.08838 0.00993 0.000001000.00000 91 D17 -0.09320 0.01721 0.000001000.00000 92 D18 -0.10747 0.01313 0.000001000.00000 93 D19 -0.08360 0.02928 0.000001000.00000 94 D20 -0.08842 0.03656 0.000001000.00000 95 D21 -0.10269 0.03249 0.000001000.00000 96 D22 -0.10762 0.00486 0.000001000.00000 97 D23 -0.11244 0.01214 0.000001000.00000 98 D24 -0.12671 0.00807 0.000001000.00000 99 D25 0.01486 -0.00057 0.000001000.00000 100 D26 0.02540 -0.03588 0.000001000.00000 101 D27 0.02373 -0.04301 0.000001000.00000 102 D28 0.01720 0.00616 0.000001000.00000 103 D29 0.02774 -0.02915 0.000001000.00000 104 D30 0.02608 -0.03628 0.000001000.00000 105 D31 0.01194 0.00945 0.000001000.00000 106 D32 0.02248 -0.02586 0.000001000.00000 107 D33 0.02081 -0.03299 0.000001000.00000 108 D34 0.03384 -0.08269 0.000001000.00000 109 D35 0.03262 0.00605 0.000001000.00000 110 D36 0.03201 -0.04413 0.000001000.00000 111 D37 0.01674 -0.05301 0.000001000.00000 112 D38 0.01552 0.03573 0.000001000.00000 113 D39 0.01491 -0.01444 0.000001000.00000 114 D40 0.01884 -0.03839 0.000001000.00000 115 D41 0.01763 0.05035 0.000001000.00000 116 D42 0.01701 0.00017 0.000001000.00000 117 D43 -0.06372 0.09047 0.000001000.00000 118 D44 -0.07106 0.10775 0.000001000.00000 119 D45 -0.05205 0.00635 0.000001000.00000 120 D46 -0.05939 0.02363 0.000001000.00000 121 D47 -0.07055 0.04282 0.000001000.00000 122 D48 -0.07790 0.06010 0.000001000.00000 123 D49 -0.09311 0.02310 0.000001000.00000 124 D50 -0.09358 0.03021 0.000001000.00000 125 D51 -0.10173 0.01645 0.000001000.00000 126 D52 -0.08914 0.00437 0.000001000.00000 127 D53 -0.08961 0.01148 0.000001000.00000 128 D54 -0.09775 -0.00228 0.000001000.00000 129 D55 -0.11072 -0.00735 0.000001000.00000 130 D56 -0.11119 -0.00024 0.000001000.00000 131 D57 -0.11934 -0.01400 0.000001000.00000 132 D58 0.09045 -0.01005 0.000001000.00000 133 D59 0.09593 0.00148 0.000001000.00000 134 D60 0.09773 -0.02323 0.000001000.00000 135 D61 0.10321 -0.01170 0.000001000.00000 136 D62 0.03784 -0.02691 0.000001000.00000 137 D63 0.01628 -0.02340 0.000001000.00000 138 D64 0.02983 -0.02651 0.000001000.00000 139 D65 0.03772 -0.00305 0.000001000.00000 140 D66 0.06688 -0.11929 0.000001000.00000 141 D67 0.05733 -0.03124 0.000001000.00000 142 D68 0.06522 -0.00777 0.000001000.00000 143 D69 0.09439 -0.12401 0.000001000.00000 144 D70 -0.09426 0.04503 0.000001000.00000 145 D71 -0.11244 0.02858 0.000001000.00000 146 D72 0.07929 -0.01217 0.000001000.00000 147 D73 0.12026 -0.04902 0.000001000.00000 148 D74 0.10396 0.04753 0.000001000.00000 149 D75 0.10135 0.00939 0.000001000.00000 150 D76 0.14232 -0.02746 0.000001000.00000 151 D77 0.12602 0.06909 0.000001000.00000 152 D78 0.08344 -0.03696 0.000001000.00000 153 D79 0.00456 -0.03516 0.000001000.00000 154 D80 -0.00668 0.08600 0.000001000.00000 155 D81 -0.01479 0.02909 0.000001000.00000 156 D82 -0.09367 0.03088 0.000001000.00000 157 D83 -0.10492 0.15205 0.000001000.00000 158 D84 0.01782 -0.06674 0.000001000.00000 159 D85 -0.06106 -0.06494 0.000001000.00000 160 D86 -0.07231 0.05622 0.000001000.00000 RFO step: Lambda0=5.146257337D-06 Lambda=-9.99432344D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06860291 RMS(Int)= 0.00753873 Iteration 2 RMS(Cart)= 0.00666011 RMS(Int)= 0.00184680 Iteration 3 RMS(Cart)= 0.00010232 RMS(Int)= 0.00184291 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00184291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80233 0.01267 0.00000 0.05702 0.05729 2.85961 R2 2.62709 0.00726 0.00000 0.00381 0.00385 2.63095 R3 2.07996 0.00131 0.00000 0.00103 0.00103 2.08098 R4 4.12914 0.00040 0.00000 0.00440 0.00414 4.13329 R5 2.84824 0.01174 0.00000 0.04618 0.04604 2.89428 R6 2.12181 0.00223 0.00000 0.00756 0.00756 2.12937 R7 2.11709 0.00259 0.00000 0.00750 0.00750 2.12459 R8 2.80721 0.01068 0.00000 0.03239 0.03202 2.83923 R9 2.13211 0.00198 0.00000 0.00756 0.00756 2.13967 R10 2.10971 0.00141 0.00000 0.00225 0.00225 2.11196 R11 2.60161 0.02585 0.00000 0.11054 0.11075 2.71236 R12 2.07755 0.00183 0.00000 0.00561 0.00561 2.08315 R13 4.06535 0.00195 0.00000 0.02233 0.02250 4.08785 R14 2.62093 0.01357 0.00000 0.05676 0.05705 2.67798 R15 2.07470 0.00264 0.00000 0.00872 0.00872 2.08343 R16 2.07796 0.00169 0.00000 0.00381 0.00381 2.08178 R17 2.68505 -0.01351 0.00000 -0.03401 -0.03356 2.65150 R18 2.83190 -0.01287 0.00000 -0.03685 -0.03710 2.79480 R19 2.32137 -0.02110 0.00000 -0.02705 -0.02705 2.29432 R20 2.67741 -0.01303 0.00000 -0.03180 -0.03125 2.64616 R21 2.84062 -0.01144 0.00000 -0.02884 -0.02895 2.81167 R22 2.32050 -0.01855 0.00000 -0.02171 -0.02171 2.29879 R23 2.68762 -0.01397 0.00000 -0.04040 -0.04114 2.64648 R24 2.07014 -0.00219 0.00000 -0.00584 -0.00584 2.06430 R25 2.06921 -0.00265 0.00000 -0.00830 -0.00830 2.06091 A1 2.10493 0.00403 0.00000 0.02128 0.02015 2.12507 A2 2.03359 -0.00042 0.00000 0.00599 0.00601 2.03960 A3 1.58329 -0.00243 0.00000 -0.01342 -0.01336 1.56993 A4 2.08459 -0.00308 0.00000 -0.00879 -0.00914 2.07545 A5 1.70990 -0.00095 0.00000 -0.03628 -0.03606 1.67384 A6 1.74216 0.00227 0.00000 0.00178 0.00178 1.74394 A7 1.94591 0.00198 0.00000 0.01020 0.00820 1.95411 A8 1.91164 -0.00071 0.00000 0.01030 0.01095 1.92258 A9 1.94533 -0.00124 0.00000 -0.02351 -0.02326 1.92207 A10 1.91087 0.00086 0.00000 0.01220 0.01219 1.92307 A11 1.91391 -0.00145 0.00000 -0.01053 -0.00963 1.90428 A12 1.83269 0.00048 0.00000 0.00141 0.00125 1.83393 A13 1.96787 -0.00305 0.00000 -0.03355 -0.03502 1.93285 A14 1.87418 0.00176 0.00000 0.00975 0.00985 1.88403 A15 1.94129 0.00077 0.00000 0.01620 0.01695 1.95824 A16 1.82635 0.00173 0.00000 0.01280 0.01298 1.83933 A17 1.96790 0.00030 0.00000 0.00556 0.00641 1.97431 A18 1.87774 -0.00128 0.00000 -0.00978 -0.01013 1.86762 A19 2.01847 0.00205 0.00000 -0.01810 -0.01872 1.99976 A20 2.04802 -0.00114 0.00000 -0.00453 -0.00391 2.04411 A21 1.80620 -0.00112 0.00000 0.02893 0.02891 1.83511 A22 2.11996 -0.00012 0.00000 0.03028 0.03019 2.15014 A23 1.63070 -0.00239 0.00000 -0.02481 -0.02441 1.60629 A24 1.69115 0.00179 0.00000 -0.01765 -0.01750 1.67365 A25 2.04560 -0.00300 0.00000 -0.00374 -0.00429 2.04131 A26 2.11854 0.00219 0.00000 0.01011 0.01033 2.12886 A27 2.11313 0.00053 0.00000 -0.00772 -0.00750 2.10563 A28 2.07922 -0.00175 0.00000 -0.00518 -0.00600 2.07323 A29 2.09990 0.00022 0.00000 -0.00571 -0.00528 2.09462 A30 2.09253 0.00132 0.00000 0.00996 0.01028 2.10281 A31 1.89255 0.00331 0.00000 0.01530 0.01003 1.90259 A32 2.03097 -0.00255 0.00000 -0.00967 -0.01849 2.01247 A33 2.35941 -0.00076 0.00000 -0.00082 -0.00941 2.35001 A34 1.89320 -0.00374 0.00000 -0.01778 -0.01323 1.87997 A35 1.89820 0.00301 0.00000 0.01889 0.01148 1.90968 A36 2.03237 -0.00247 0.00000 -0.00441 -0.01571 2.01666 A37 2.35022 -0.00040 0.00000 0.00244 -0.00857 2.34165 A38 1.74690 -0.00002 0.00000 0.01130 0.01058 1.75748 A39 1.91626 0.00290 0.00000 0.01395 0.01389 1.93015 A40 1.54257 -0.00182 0.00000 0.00486 0.00541 1.54798 A41 1.86163 -0.00148 0.00000 -0.00741 -0.00634 1.85529 A42 2.09093 0.00105 0.00000 -0.01528 -0.01565 2.07528 A43 2.20117 0.00005 0.00000 0.00611 0.00491 2.20608 A44 1.75255 -0.00213 0.00000 -0.02059 -0.01987 1.73268 A45 1.82166 0.00504 0.00000 0.01742 0.01673 1.83839 A46 1.59665 -0.00203 0.00000 -0.01889 -0.01874 1.57791 A47 1.87504 -0.00083 0.00000 0.00064 0.00156 1.87659 A48 2.08401 0.00194 0.00000 0.01511 0.01437 2.09837 A49 2.21037 -0.00150 0.00000 -0.00439 -0.00483 2.20554 D1 -0.24253 -0.00169 0.00000 0.09512 0.09593 -0.14661 D2 1.87515 0.00021 0.00000 0.12412 0.12461 1.99976 D3 -2.38766 -0.00035 0.00000 0.11839 0.11909 -2.26857 D4 -3.01671 -0.00255 0.00000 0.04292 0.04313 -2.97358 D5 -0.89903 -0.00064 0.00000 0.07192 0.07182 -0.82721 D6 1.12135 -0.00121 0.00000 0.06619 0.06629 1.18765 D7 1.49757 -0.00381 0.00000 0.04710 0.04736 1.54492 D8 -2.66794 -0.00191 0.00000 0.07611 0.07605 -2.59189 D9 -0.64756 -0.00247 0.00000 0.07038 0.07052 -0.57704 D10 0.57734 -0.00020 0.00000 -0.06844 -0.06828 0.50906 D11 -2.72699 -0.00154 0.00000 -0.07397 -0.07414 -2.80112 D12 -2.94227 0.00129 0.00000 -0.01143 -0.01113 -2.95340 D13 0.03659 -0.00005 0.00000 -0.01695 -0.01699 0.01961 D14 -1.09108 0.00244 0.00000 -0.03479 -0.03369 -1.12477 D15 1.88778 0.00110 0.00000 -0.04032 -0.03955 1.84824 D16 -3.11240 0.00084 0.00000 0.05073 0.05064 -3.06175 D17 -1.17170 0.00071 0.00000 0.04945 0.05016 -1.12154 D18 1.07163 -0.00039 0.00000 0.04236 0.04233 1.11396 D19 -0.99961 0.00441 0.00000 0.06644 0.06613 -0.93348 D20 0.94109 0.00428 0.00000 0.06516 0.06564 1.00673 D21 -3.09876 0.00318 0.00000 0.05807 0.05781 -3.04095 D22 1.12730 0.00152 0.00000 0.04713 0.04700 1.17430 D23 3.06800 0.00139 0.00000 0.04586 0.04652 3.11451 D24 -0.97186 0.00029 0.00000 0.03877 0.03868 -0.93317 D25 -0.45496 0.00080 0.00000 -0.10415 -0.10343 -0.55839 D26 1.54764 0.00231 0.00000 -0.10080 -0.10079 1.44685 D27 -2.68534 0.00224 0.00000 -0.09778 -0.09744 -2.78278 D28 -2.57308 -0.00019 0.00000 -0.13204 -0.13140 -2.70448 D29 -0.57048 0.00132 0.00000 -0.12869 -0.12876 -0.69924 D30 1.47972 0.00125 0.00000 -0.12567 -0.12541 1.35431 D31 1.70803 -0.00045 0.00000 -0.13468 -0.13426 1.57377 D32 -2.57256 0.00107 0.00000 -0.13134 -0.13162 -2.70418 D33 -0.52236 0.00099 0.00000 -0.12831 -0.12827 -0.65062 D34 0.91227 -0.00098 0.00000 0.06791 0.06720 0.97947 D35 -2.67997 0.00069 0.00000 0.09267 0.09183 -2.58814 D36 -0.84303 0.00171 0.00000 0.08726 0.08675 -0.75628 D37 -1.11902 -0.00259 0.00000 0.06539 0.06543 -1.05359 D38 1.57191 -0.00092 0.00000 0.09014 0.09007 1.66198 D39 -2.87433 0.00010 0.00000 0.08474 0.08499 -2.78934 D40 3.12860 -0.00224 0.00000 0.06660 0.06642 -3.08817 D41 -0.46365 -0.00058 0.00000 0.09136 0.09106 -0.37259 D42 1.37329 0.00044 0.00000 0.08596 0.08598 1.45927 D43 -0.61753 -0.00121 0.00000 -0.04104 -0.04147 -0.65900 D44 2.63956 0.00137 0.00000 -0.02733 -0.02737 2.61219 D45 2.99485 -0.00270 0.00000 -0.05646 -0.05717 2.93769 D46 -0.03124 -0.00012 0.00000 -0.04274 -0.04307 -0.07431 D47 1.24540 -0.00329 0.00000 -0.02503 -0.02503 1.22036 D48 -1.78070 -0.00071 0.00000 -0.01132 -0.01093 -1.79163 D49 2.91646 0.00061 0.00000 0.01688 0.01645 2.93291 D50 0.96279 0.00131 0.00000 0.01524 0.01376 0.97655 D51 -1.27235 0.00133 0.00000 0.00303 0.00235 -1.27000 D52 0.86730 -0.00059 0.00000 0.03773 0.03836 0.90565 D53 -1.08637 0.00010 0.00000 0.03610 0.03567 -1.05070 D54 2.96167 0.00013 0.00000 0.02388 0.02426 2.98593 D55 -1.26679 -0.00029 0.00000 0.01400 0.01401 -1.25278 D56 3.06273 0.00040 0.00000 0.01236 0.01132 3.07405 D57 0.82758 0.00043 0.00000 0.00015 -0.00009 0.82749 D58 -0.12343 0.00093 0.00000 0.03279 0.03282 -0.09061 D59 -3.10300 0.00237 0.00000 0.03977 0.04020 -3.06280 D60 2.90304 -0.00152 0.00000 0.02037 0.02017 2.92321 D61 -0.07652 -0.00008 0.00000 0.02735 0.02755 -0.04898 D62 -0.07031 0.00267 0.00000 0.06198 0.06092 -0.00939 D63 3.09181 0.00258 0.00000 -0.13273 -0.13273 2.95908 D64 1.92254 0.00316 0.00000 0.01552 0.01563 1.93816 D65 0.02364 -0.00124 0.00000 0.00444 0.00477 0.02841 D66 -2.65570 0.00001 0.00000 -0.01500 -0.01484 -2.67054 D67 -1.24515 0.00326 0.00000 0.26296 0.26239 -0.98276 D68 3.13913 -0.00114 0.00000 0.25189 0.25154 -2.89251 D69 0.45980 0.00012 0.00000 0.23245 0.23193 0.69172 D70 0.08893 -0.00297 0.00000 -0.10185 -0.10104 -0.01211 D71 -3.11602 -0.00119 0.00000 0.12177 0.12192 -2.99410 D72 -2.06926 -0.00068 0.00000 0.08564 0.08583 -1.98343 D73 -0.07349 0.00199 0.00000 0.10309 0.10326 0.02977 D74 2.57419 0.00124 0.00000 0.07665 0.07693 2.65112 D75 1.15211 -0.00286 0.00000 -0.19579 -0.19521 0.95691 D76 -3.13530 -0.00019 0.00000 -0.17834 -0.17778 2.97011 D77 -0.48762 -0.00094 0.00000 -0.20478 -0.20411 -0.69173 D78 0.05668 0.00064 0.00000 -0.03306 -0.03391 0.02277 D79 1.90714 0.00000 0.00000 -0.04866 -0.04868 1.85846 D80 -1.73992 -0.00017 0.00000 -0.02055 -0.02077 -1.76069 D81 -1.82099 0.00013 0.00000 -0.04848 -0.04899 -1.86998 D82 0.02947 -0.00051 0.00000 -0.06408 -0.06376 -0.03429 D83 2.66559 -0.00069 0.00000 -0.03597 -0.03585 2.62975 D84 1.85492 0.00062 0.00000 -0.01160 -0.01210 1.84282 D85 -2.57780 -0.00002 0.00000 -0.02720 -0.02687 -2.60468 D86 0.05832 -0.00019 0.00000 0.00091 0.00104 0.05936 Item Value Threshold Converged? Maximum Force 0.025850 0.000450 NO RMS Force 0.004634 0.000300 NO Maximum Displacement 0.567945 0.001800 NO RMS Displacement 0.072314 0.001200 NO Predicted change in Energy=-7.204581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.563955 -0.508414 -1.426103 2 6 0 -3.230931 -1.158277 -1.727146 3 6 0 -2.074246 -0.448184 -1.017494 4 6 0 -2.355605 1.021351 -0.880804 5 6 0 -3.582899 1.333906 -0.205384 6 6 0 -4.691737 0.490405 -0.464668 7 1 0 -2.019719 -0.843449 0.042135 8 1 0 -3.255368 -2.246858 -1.437141 9 1 0 -3.040423 -1.155030 -2.835170 10 1 0 -5.465807 -1.045586 -1.758923 11 1 0 -1.489761 1.703182 -0.905531 12 1 0 -3.703900 2.254187 0.389553 13 1 0 -5.680404 0.719503 -0.036137 14 1 0 -1.088334 -0.663407 -1.497796 15 6 0 -5.482634 1.695015 -2.947600 16 8 0 -5.078504 2.980411 -2.556243 17 6 0 -3.681338 2.977777 -2.462802 18 6 0 -3.165993 1.621974 -2.794425 19 6 0 -4.284632 0.845350 -3.121191 20 1 0 -2.164423 1.527347 -3.220100 21 1 0 -4.306176 0.000000 -3.809884 22 8 0 -6.676264 1.483374 -2.880533 23 8 0 -3.186102 3.977621 -1.978195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513242 0.000000 3 C 2.523735 1.531587 0.000000 4 C 2.741230 2.496651 1.502458 0.000000 5 C 2.418009 2.941193 2.472124 1.435317 0.000000 6 C 1.392237 2.538889 2.835106 2.431581 1.417125 7 H 2.956536 2.167143 1.132264 2.107633 2.691779 8 H 2.175939 1.126814 2.192346 3.435153 3.800838 9 H 2.173646 1.124287 2.176482 3.004190 3.661265 10 H 1.101209 2.237941 3.522682 3.836232 3.408930 11 H 3.822672 3.448866 2.232159 1.102357 2.237811 12 H 3.415884 4.043393 3.455194 2.225218 1.102502 13 H 2.164773 3.519302 3.915473 3.443670 2.192182 14 H 3.479814 2.210932 1.117602 2.196603 3.447092 15 C 2.830905 3.834182 4.464943 3.808383 3.355465 16 O 3.703225 4.607566 4.811296 3.749558 3.236410 17 C 3.742631 4.225044 4.050786 2.843921 2.794269 18 C 2.892258 2.978774 2.938528 2.163197 2.638168 19 C 2.187241 2.658603 3.314299 2.961664 3.038593 20 H 3.622223 3.252526 2.960123 2.401018 3.337365 21 H 2.450989 2.614489 3.602752 3.664341 3.910864 22 O 3.247220 4.492098 5.327326 4.783354 4.092392 23 O 4.725229 5.142225 4.663359 3.260908 3.207731 6 7 8 9 10 6 C 0.000000 7 H 3.029142 0.000000 8 H 3.240598 2.384249 0.000000 9 H 3.324692 3.068844 1.786834 0.000000 10 H 2.152568 3.893609 2.536265 2.655707 0.000000 11 H 3.452222 2.768440 4.359220 3.781195 4.908456 12 H 2.194639 3.542953 4.878258 4.739389 4.313788 13 H 1.101629 3.981151 4.079572 4.279949 2.475799 14 H 3.922136 1.808669 2.684591 2.416798 4.401877 15 C 2.870810 5.232026 4.772899 3.754970 2.987328 16 O 3.274813 5.543432 5.648058 4.618815 4.122423 17 C 3.346709 4.861837 5.341371 4.198753 4.457266 18 C 3.006012 3.929165 4.100984 2.780140 3.671142 19 C 2.710873 4.241286 3.668400 2.373055 2.612774 20 H 3.880073 4.035319 4.314363 2.847928 4.433301 21 H 3.402885 4.558218 3.432561 1.971369 2.577680 22 O 3.280357 5.969884 5.263131 4.492503 3.019744 23 O 4.088810 5.355829 6.248334 5.205741 5.520665 11 12 13 14 15 11 H 0.000000 12 H 2.623597 0.000000 13 H 4.391464 2.538314 0.000000 14 H 2.472381 4.349211 5.013581 0.000000 15 C 4.484768 3.822716 3.076906 5.193646 0.000000 16 O 4.151534 3.330864 3.438738 5.506285 1.403112 17 C 2.975348 2.942792 3.871016 4.573088 2.263885 18 C 2.526711 3.290404 3.839905 3.349759 2.322848 19 C 3.668287 3.827192 3.388447 3.889484 1.478943 20 H 2.417295 3.990975 4.811689 2.987257 3.333601 21 H 4.389566 4.804099 4.080116 4.017508 2.236217 22 O 5.554166 4.485818 3.108991 6.143745 1.214101 23 O 3.033356 2.973982 4.539654 5.115717 3.379955 16 17 18 19 20 16 O 0.000000 17 C 1.400289 0.000000 18 C 2.357918 1.487870 0.000000 19 C 2.346888 2.311857 1.400455 0.000000 20 H 3.323246 2.231205 1.092381 2.229392 0.000000 21 H 3.324297 3.327493 2.227549 1.090587 2.695875 22 O 2.213396 3.373028 3.514061 2.486945 4.524815 23 O 2.215796 1.216467 2.493132 3.510602 2.930869 21 22 23 21 H 0.000000 22 O 2.946423 0.000000 23 O 4.520080 4.383687 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 -1.228440 1.388858 0.322877 2 6 0 -2.287802 0.820193 -0.595967 3 6 0 -2.583726 -0.650610 -0.287867 4 6 0 -1.351178 -1.347485 0.214698 5 6 0 -0.749118 -0.738889 1.366769 6 6 0 -0.751648 0.677219 1.420403 7 1 0 -3.320173 -0.685744 0.571455 8 1 0 -3.232458 1.430219 -0.523831 9 1 0 -1.960789 0.913135 -1.667622 10 1 0 -1.068453 2.477688 0.283964 11 1 0 -1.245066 -2.417705 -0.027293 12 1 0 -0.197931 -1.328691 2.117659 13 1 0 -0.240501 1.206296 2.240399 14 1 0 -3.063077 -1.174632 -1.150802 15 6 0 1.522843 1.102025 -0.278945 16 8 0 2.172187 -0.066677 0.146743 17 6 0 1.434775 -1.159681 -0.324825 18 6 0 0.247373 -0.668617 -1.074952 19 6 0 0.327362 0.729522 -1.065927 20 1 0 -0.166692 -1.289076 -1.872997 21 1 0 -0.058578 1.404300 -1.830848 22 8 0 1.930738 2.132385 0.217059 23 8 0 1.780957 -2.247083 0.096490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2769809 0.8722397 0.6619294 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2148928728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999709 0.020080 -0.008573 -0.010225 Ang= 2.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.364622012103E-01 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015296198 -0.003422455 -0.003418656 2 6 -0.002524895 0.004166578 0.005674289 3 6 -0.014443259 0.004257527 -0.000748316 4 6 -0.033976981 0.001716402 0.017091822 5 6 0.015870106 -0.019705746 -0.018096530 6 6 0.021064747 0.010165430 0.003592448 7 1 0.002263533 -0.000616669 -0.003213815 8 1 -0.001043840 0.004377787 0.003348963 9 1 0.000901941 -0.002493951 0.001492169 10 1 0.001428924 -0.000904458 -0.001873013 11 1 -0.004826270 0.000126614 0.003433419 12 1 0.001315021 -0.002260339 -0.004090327 13 1 0.001570767 0.001239382 -0.000217572 14 1 -0.002924588 0.001785446 -0.003237542 15 6 0.004707561 -0.004236761 0.015498473 16 8 -0.003629211 0.009538381 -0.006358199 17 6 0.000667656 -0.006594150 0.017665123 18 6 0.013040713 0.004301597 -0.008642473 19 6 -0.003940438 -0.008110796 -0.007256242 20 1 0.001548939 -0.003385710 0.000933158 21 1 -0.001079542 -0.001635237 -0.000740507 22 8 -0.019476894 -0.002556821 -0.008433460 23 8 0.008189811 0.014247950 -0.002403212 ------------------------------------------------------------------- Cartesian Forces: Max 0.033976981 RMS 0.009005387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038671590 RMS 0.005173136 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 --- -0.10523 -0.00444 0.00474 0.00741 0.00988 Eigenvalues --- 0.01655 0.01765 0.02049 0.02198 0.02333 Eigenvalues --- 0.03358 0.03433 0.03518 0.03686 0.03733 Eigenvalues --- 0.04315 0.04904 0.05063 0.06033 0.06859 Eigenvalues --- 0.07113 0.07369 0.07538 0.08083 0.08193 Eigenvalues --- 0.08286 0.08899 0.09236 0.10179 0.10479 Eigenvalues --- 0.11864 0.12513 0.13881 0.15029 0.15802 Eigenvalues --- 0.16076 0.19551 0.22056 0.23914 0.24439 Eigenvalues --- 0.25101 0.25653 0.27872 0.29963 0.31292 Eigenvalues --- 0.34794 0.36880 0.37162 0.37225 0.37229 Eigenvalues --- 0.37230 0.37231 0.37233 0.37248 0.37269 Eigenvalues --- 0.37476 0.37634 0.38430 0.41614 0.49233 Eigenvalues --- 0.57522 0.80225 0.971621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 D83 R23 R2 1 0.59479 0.59128 0.15028 -0.14684 -0.14575 R11 R14 D66 D69 D44 1 -0.13619 0.12130 -0.12023 -0.11807 0.10690 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03124 -0.04627 0.00214 -0.10523 2 R2 0.15122 -0.14575 0.00206 -0.00444 3 R3 -0.00095 -0.00533 0.00530 0.00474 4 R4 -0.50068 0.59479 0.00066 0.00741 5 R5 0.00095 -0.01549 0.00201 0.00988 6 R6 -0.00173 0.00138 0.00232 0.01655 7 R7 -0.00166 0.00163 0.00042 0.01765 8 R8 0.03994 -0.02604 0.00171 0.02049 9 R9 -0.00190 0.00047 0.00060 0.02198 10 R10 -0.00145 0.00513 0.00087 0.02333 11 R11 0.07458 -0.13619 -0.01117 0.03358 12 R12 -0.00099 -0.00143 -0.00184 0.03433 13 R13 -0.45759 0.59128 0.00125 0.03518 14 R14 -0.11891 0.12130 -0.00133 0.03686 15 R15 -0.00099 0.00062 -0.00040 0.03733 16 R16 -0.00096 -0.00238 -0.00353 0.04315 17 R17 0.00286 -0.00759 0.00191 0.04904 18 R18 -0.01169 -0.00438 -0.00014 0.05063 19 R19 0.00135 -0.00506 0.00165 0.06033 20 R20 0.02140 -0.01140 0.00007 0.06859 21 R21 0.00976 -0.00918 0.00075 0.07113 22 R22 0.00128 -0.00543 0.00080 0.07369 23 R23 0.12781 -0.14684 0.00003 0.07538 24 R24 -0.00068 -0.00681 -0.00291 0.08083 25 R25 -0.00063 -0.01177 0.00013 0.08193 26 A1 0.00680 0.02223 0.00022 0.08286 27 A2 0.01860 0.00974 -0.00030 0.08899 28 A3 -0.01240 -0.01114 0.00068 0.09236 29 A4 -0.02675 -0.00583 -0.00034 0.10179 30 A5 -0.01057 -0.03760 -0.00113 0.10479 31 A6 0.03001 -0.03305 0.00092 0.11864 32 A7 -0.02192 0.00108 0.00282 0.12513 33 A8 0.00434 -0.00260 -0.00102 0.13881 34 A9 0.00797 0.00176 -0.00077 0.15029 35 A10 0.01014 -0.00454 0.00173 0.15802 36 A11 0.00293 0.00822 -0.00024 0.16076 37 A12 -0.00200 -0.00412 0.00898 0.19551 38 A13 0.01528 0.02560 -0.00054 0.22056 39 A14 0.00953 -0.02066 0.00137 0.23914 40 A15 -0.01757 0.01183 -0.00034 0.24439 41 A16 -0.00292 -0.03069 -0.00214 0.25101 42 A17 -0.00524 0.00968 -0.00152 0.25653 43 A18 0.00220 -0.00158 0.00039 0.27872 44 A19 -0.00364 0.03069 0.00048 0.29963 45 A20 -0.01695 -0.01350 0.00320 0.31292 46 A21 -0.01008 -0.03418 0.00720 0.34794 47 A22 0.01806 0.01933 0.00553 0.36880 48 A23 0.00734 -0.02581 0.00102 0.37162 49 A24 0.00997 -0.02046 0.00162 0.37225 50 A25 -0.03299 -0.00074 -0.00016 0.37229 51 A26 0.01656 0.02842 0.00019 0.37230 52 A27 0.01722 -0.02939 -0.00040 0.37231 53 A28 0.03330 0.01482 0.00032 0.37233 54 A29 -0.01639 0.01027 0.00017 0.37248 55 A30 -0.01748 -0.02705 0.00112 0.37269 56 A31 -0.00603 -0.00503 -0.00509 0.37476 57 A32 0.00390 -0.00548 -0.00251 0.37634 58 A33 -0.00163 0.01036 -0.00094 0.38430 59 A34 0.01621 -0.02209 0.03308 0.41614 60 A35 0.01856 -0.00990 -0.03969 0.49233 61 A36 -0.00547 0.00125 -0.01584 0.57522 62 A37 -0.00900 0.01087 -0.00341 0.80225 63 A38 0.09882 -0.05879 0.03003 0.97162 64 A39 0.01574 -0.01972 0.000001000.00000 65 A40 -0.07140 -0.02149 0.000001000.00000 66 A41 -0.04824 0.02553 0.000001000.00000 67 A42 -0.00029 0.00106 0.000001000.00000 68 A43 0.03343 0.02712 0.000001000.00000 69 A44 -0.08279 0.00682 0.000001000.00000 70 A45 0.01968 -0.02981 0.000001000.00000 71 A46 0.06929 -0.08411 0.000001000.00000 72 A47 0.01584 0.01267 0.000001000.00000 73 A48 0.01481 0.01287 0.000001000.00000 74 A49 -0.03934 0.02949 0.000001000.00000 75 D1 0.01088 0.07828 0.000001000.00000 76 D2 0.01172 0.07134 0.000001000.00000 77 D3 0.01644 0.06586 0.000001000.00000 78 D4 0.02040 -0.01330 0.000001000.00000 79 D5 0.02124 -0.02025 0.000001000.00000 80 D6 0.02596 -0.02573 0.000001000.00000 81 D7 -0.00880 0.02867 0.000001000.00000 82 D8 -0.00796 0.02173 0.000001000.00000 83 D9 -0.00324 0.01625 0.000001000.00000 84 D10 -0.04829 -0.08116 0.000001000.00000 85 D11 -0.05371 -0.09689 0.000001000.00000 86 D12 -0.04997 0.01508 0.000001000.00000 87 D13 -0.05539 -0.00065 0.000001000.00000 88 D14 -0.02794 -0.04757 0.000001000.00000 89 D15 -0.03336 -0.06329 0.000001000.00000 90 D16 -0.08901 0.01147 0.000001000.00000 91 D17 -0.09602 0.01913 0.000001000.00000 92 D18 -0.10883 0.01398 0.000001000.00000 93 D19 -0.08433 0.03013 0.000001000.00000 94 D20 -0.09135 0.03779 0.000001000.00000 95 D21 -0.10415 0.03264 0.000001000.00000 96 D22 -0.10820 0.00668 0.000001000.00000 97 D23 -0.11522 0.01435 0.000001000.00000 98 D24 -0.12802 0.00919 0.000001000.00000 99 D25 0.01495 -0.00324 0.000001000.00000 100 D26 0.02503 -0.03800 0.000001000.00000 101 D27 0.02355 -0.04611 0.000001000.00000 102 D28 0.01741 0.00260 0.000001000.00000 103 D29 0.02748 -0.03216 0.000001000.00000 104 D30 0.02601 -0.04026 0.000001000.00000 105 D31 0.01255 0.00540 0.000001000.00000 106 D32 0.02262 -0.02936 0.000001000.00000 107 D33 0.02115 -0.03747 0.000001000.00000 108 D34 0.03362 -0.07860 0.000001000.00000 109 D35 0.03274 0.00855 0.000001000.00000 110 D36 0.03155 -0.04218 0.000001000.00000 111 D37 0.01643 -0.04975 0.000001000.00000 112 D38 0.01555 0.03740 0.000001000.00000 113 D39 0.01436 -0.01333 0.000001000.00000 114 D40 0.01830 -0.03401 0.000001000.00000 115 D41 0.01742 0.05314 0.000001000.00000 116 D42 0.01624 0.00240 0.000001000.00000 117 D43 -0.06193 0.08970 0.000001000.00000 118 D44 -0.06996 0.10690 0.000001000.00000 119 D45 -0.05096 0.00530 0.000001000.00000 120 D46 -0.05898 0.02249 0.000001000.00000 121 D47 -0.07023 0.04453 0.000001000.00000 122 D48 -0.07825 0.06173 0.000001000.00000 123 D49 -0.09573 0.02568 0.000001000.00000 124 D50 -0.09466 0.03230 0.000001000.00000 125 D51 -0.10272 0.01773 0.000001000.00000 126 D52 -0.09251 0.00757 0.000001000.00000 127 D53 -0.09144 0.01419 0.000001000.00000 128 D54 -0.09949 -0.00038 0.000001000.00000 129 D55 -0.11297 -0.00589 0.000001000.00000 130 D56 -0.11190 0.00073 0.000001000.00000 131 D57 -0.11996 -0.01384 0.000001000.00000 132 D58 0.08762 -0.00884 0.000001000.00000 133 D59 0.09293 0.00323 0.000001000.00000 134 D60 0.09555 -0.02127 0.000001000.00000 135 D61 0.10086 -0.00921 0.000001000.00000 136 D62 0.03686 -0.02695 0.000001000.00000 137 D63 0.01892 -0.02639 0.000001000.00000 138 D64 0.03111 -0.02807 0.000001000.00000 139 D65 0.03771 -0.00196 0.000001000.00000 140 D66 0.06623 -0.12023 0.000001000.00000 141 D67 0.05336 -0.02592 0.000001000.00000 142 D68 0.05995 0.00020 0.000001000.00000 143 D69 0.08848 -0.11807 0.000001000.00000 144 D70 -0.09539 0.04610 0.000001000.00000 145 D71 -0.11575 0.03341 0.000001000.00000 146 D72 0.07612 -0.00946 0.000001000.00000 147 D73 0.11745 -0.04652 0.000001000.00000 148 D74 0.10323 0.04878 0.000001000.00000 149 D75 0.10316 0.00460 0.000001000.00000 150 D76 0.14450 -0.03247 0.000001000.00000 151 D77 0.13028 0.06283 0.000001000.00000 152 D78 0.08383 -0.03551 0.000001000.00000 153 D79 0.00553 -0.03521 0.000001000.00000 154 D80 -0.00615 0.08656 0.000001000.00000 155 D81 -0.01311 0.02822 0.000001000.00000 156 D82 -0.09141 0.02852 0.000001000.00000 157 D83 -0.10310 0.15028 0.000001000.00000 158 D84 0.01878 -0.06622 0.000001000.00000 159 D85 -0.05952 -0.06592 0.000001000.00000 160 D86 -0.07120 0.05585 0.000001000.00000 RFO step: Lambda0=4.344006565D-05 Lambda=-1.35949509D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06492483 RMS(Int)= 0.00362161 Iteration 2 RMS(Cart)= 0.00394321 RMS(Int)= 0.00088052 Iteration 3 RMS(Cart)= 0.00000934 RMS(Int)= 0.00088047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85961 -0.01651 0.00000 -0.02507 -0.02470 2.83491 R2 2.63095 -0.00101 0.00000 0.00522 0.00545 2.63640 R3 2.08098 -0.00016 0.00000 0.00166 0.00166 2.08264 R4 4.13329 -0.00073 0.00000 -0.02662 -0.02650 4.10679 R5 2.89428 -0.01342 0.00000 -0.01648 -0.01635 2.87793 R6 2.12937 -0.00334 0.00000 -0.00402 -0.00402 2.12535 R7 2.12459 -0.00132 0.00000 -0.00153 -0.00153 2.12306 R8 2.83923 -0.00841 0.00000 -0.01317 -0.01346 2.82577 R9 2.13967 -0.00268 0.00000 -0.00588 -0.00588 2.13379 R10 2.11196 -0.00153 0.00000 0.00277 0.00277 2.11473 R11 2.71236 -0.03867 0.00000 -0.05578 -0.05587 2.65649 R12 2.08315 -0.00379 0.00000 -0.00188 -0.00188 2.08127 R13 4.08785 -0.00281 0.00000 -0.00371 -0.00398 4.08387 R14 2.67798 -0.01936 0.00000 -0.02938 -0.02923 2.64875 R15 2.08343 -0.00424 0.00000 -0.00335 -0.00335 2.08008 R16 2.08178 -0.00124 0.00000 -0.00148 -0.00148 2.08029 R17 2.65150 0.01123 0.00000 0.01097 0.01145 2.66295 R18 2.79480 0.01042 0.00000 0.01666 0.01660 2.81140 R19 2.29432 0.01913 0.00000 0.01042 0.01042 2.30473 R20 2.64616 0.00959 0.00000 0.01285 0.01321 2.65937 R21 2.81167 0.00819 0.00000 0.00830 0.00806 2.81972 R22 2.29879 0.01409 0.00000 0.00753 0.00753 2.30632 R23 2.64648 0.00902 0.00000 0.01652 0.01574 2.66222 R24 2.06430 0.00135 0.00000 0.00112 0.00112 2.06542 R25 2.06091 0.00176 0.00000 0.00388 0.00388 2.06479 A1 2.12507 -0.00414 0.00000 -0.00900 -0.01042 2.11465 A2 2.03960 -0.00073 0.00000 -0.00805 -0.00724 2.03236 A3 1.56993 0.00651 0.00000 0.02270 0.02226 1.59219 A4 2.07545 0.00454 0.00000 0.00658 0.00654 2.08199 A5 1.67384 -0.00321 0.00000 0.02019 0.02088 1.69472 A6 1.74394 -0.00263 0.00000 -0.01090 -0.01102 1.73292 A7 1.95411 -0.00505 0.00000 0.00823 0.00468 1.95879 A8 1.92258 0.00181 0.00000 -0.01523 -0.01387 1.90871 A9 1.92207 0.00142 0.00000 0.00834 0.00902 1.93109 A10 1.92307 0.00022 0.00000 -0.00922 -0.00847 1.91460 A11 1.90428 0.00222 0.00000 0.00483 0.00609 1.91036 A12 1.83393 -0.00026 0.00000 0.00286 0.00238 1.83631 A13 1.93285 0.00520 0.00000 0.03466 0.03098 1.96383 A14 1.88403 -0.00102 0.00000 0.00399 0.00416 1.88820 A15 1.95824 -0.00294 0.00000 -0.02147 -0.01983 1.93840 A16 1.83933 -0.00175 0.00000 0.00540 0.00570 1.84503 A17 1.97431 -0.00079 0.00000 -0.01876 -0.01710 1.95722 A18 1.86762 0.00118 0.00000 -0.00251 -0.00303 1.86459 A19 1.99976 -0.00088 0.00000 0.03187 0.03090 2.03065 A20 2.04411 0.00172 0.00000 -0.00104 -0.00015 2.04396 A21 1.83511 0.00056 0.00000 -0.05214 -0.05268 1.78243 A22 2.15014 -0.00131 0.00000 -0.02332 -0.02333 2.12681 A23 1.60629 0.00287 0.00000 0.02126 0.02251 1.62880 A24 1.67365 -0.00245 0.00000 0.00978 0.00957 1.68322 A25 2.04131 0.00374 0.00000 0.00862 0.00761 2.04892 A26 2.12886 -0.00347 0.00000 -0.01141 -0.01098 2.11788 A27 2.10563 -0.00013 0.00000 0.00066 0.00109 2.10672 A28 2.07323 0.00207 0.00000 0.00039 -0.00025 2.07297 A29 2.09462 0.00041 0.00000 0.00413 0.00445 2.09907 A30 2.10281 -0.00232 0.00000 -0.00363 -0.00331 2.09949 A31 1.90259 -0.00202 0.00000 0.00184 -0.00042 1.90217 A32 2.01247 0.00172 0.00000 0.01647 0.01290 2.02537 A33 2.35001 0.00121 0.00000 0.00782 0.00422 2.35423 A34 1.87997 0.00221 0.00000 0.00138 0.00328 1.88325 A35 1.90968 -0.00233 0.00000 -0.00132 -0.00345 1.90623 A36 2.01666 0.00205 0.00000 0.01196 0.00895 2.02561 A37 2.34165 0.00124 0.00000 0.01156 0.00857 2.35022 A38 1.75748 -0.00163 0.00000 -0.02711 -0.02718 1.73029 A39 1.93015 -0.00314 0.00000 -0.01213 -0.01253 1.91762 A40 1.54798 0.00278 0.00000 -0.00429 -0.00378 1.54420 A41 1.85529 0.00256 0.00000 0.00540 0.00563 1.86091 A42 2.07528 -0.00086 0.00000 0.01716 0.01691 2.09219 A43 2.20608 -0.00088 0.00000 0.00190 0.00094 2.20702 A44 1.73268 0.00443 0.00000 0.01996 0.02034 1.75301 A45 1.83839 -0.00503 0.00000 0.00217 0.00184 1.84023 A46 1.57791 0.00052 0.00000 -0.01006 -0.01008 1.56783 A47 1.87659 -0.00039 0.00000 -0.00516 -0.00464 1.87195 A48 2.09837 -0.00113 0.00000 -0.00588 -0.00588 2.09249 A49 2.20554 0.00167 0.00000 0.00634 0.00579 2.21134 D1 -0.14661 0.00071 0.00000 -0.11908 -0.11866 -0.26526 D2 1.99976 -0.00124 0.00000 -0.13612 -0.13613 1.86363 D3 -2.26857 0.00032 0.00000 -0.13664 -0.13614 -2.40471 D4 -2.97358 0.00100 0.00000 -0.08315 -0.08305 -3.05663 D5 -0.82721 -0.00095 0.00000 -0.10019 -0.10052 -0.92773 D6 1.18765 0.00061 0.00000 -0.10071 -0.10053 1.08711 D7 1.54492 0.00068 0.00000 -0.08181 -0.08131 1.46361 D8 -2.59189 -0.00127 0.00000 -0.09885 -0.09878 -2.69067 D9 -0.57704 0.00028 0.00000 -0.09937 -0.09879 -0.67583 D10 0.50906 0.00056 0.00000 0.05304 0.05275 0.56181 D11 -2.80112 0.00141 0.00000 0.05867 0.05841 -2.74271 D12 -2.95340 -0.00069 0.00000 0.01378 0.01365 -2.93974 D13 0.01961 0.00016 0.00000 0.01941 0.01932 0.03892 D14 -1.12477 -0.00455 0.00000 0.01478 0.01510 -1.10967 D15 1.84824 -0.00370 0.00000 0.02041 0.02076 1.86899 D16 -3.06175 0.00003 0.00000 -0.01827 -0.01768 -3.07943 D17 -1.12154 -0.00022 0.00000 -0.01608 -0.01476 -1.13630 D18 1.11396 0.00061 0.00000 -0.01243 -0.01177 1.10219 D19 -0.93348 -0.00355 0.00000 -0.02330 -0.02335 -0.95683 D20 1.00673 -0.00380 0.00000 -0.02111 -0.02044 0.98630 D21 -3.04095 -0.00297 0.00000 -0.01746 -0.01744 -3.05839 D22 1.17430 -0.00027 0.00000 -0.01356 -0.01357 1.16073 D23 3.11451 -0.00051 0.00000 -0.01136 -0.01065 3.10386 D24 -0.93317 0.00031 0.00000 -0.00771 -0.00766 -0.94083 D25 -0.55839 0.00185 0.00000 0.14527 0.14589 -0.41250 D26 1.44685 0.00195 0.00000 0.17245 0.17238 1.61923 D27 -2.78278 0.00105 0.00000 0.15945 0.15990 -2.62288 D28 -2.70448 0.00290 0.00000 0.16572 0.16644 -2.53804 D29 -0.69924 0.00300 0.00000 0.19289 0.19293 -0.50632 D30 1.35431 0.00210 0.00000 0.17990 0.18045 1.53477 D31 1.57377 0.00183 0.00000 0.16464 0.16486 1.73863 D32 -2.70418 0.00194 0.00000 0.19182 0.19134 -2.51284 D33 -0.65062 0.00103 0.00000 0.17882 0.17887 -0.47175 D34 0.97947 0.00105 0.00000 -0.10722 -0.10809 0.87138 D35 -2.58814 -0.00035 0.00000 -0.09628 -0.09674 -2.68488 D36 -0.75628 -0.00223 0.00000 -0.11640 -0.11658 -0.87286 D37 -1.05359 0.00065 0.00000 -0.13215 -0.13241 -1.18600 D38 1.66198 -0.00076 0.00000 -0.12120 -0.12107 1.54092 D39 -2.78934 -0.00264 0.00000 -0.14133 -0.14090 -2.93024 D40 -3.08817 0.00072 0.00000 -0.12267 -0.12337 3.07165 D41 -0.37259 -0.00069 0.00000 -0.11172 -0.11203 -0.48462 D42 1.45927 -0.00257 0.00000 -0.13185 -0.13186 1.32740 D43 -0.65900 0.00179 0.00000 0.04043 0.04054 -0.61846 D44 2.61219 0.00053 0.00000 0.05886 0.05893 2.67112 D45 2.93769 0.00245 0.00000 0.02142 0.02135 2.95904 D46 -0.07431 0.00119 0.00000 0.03985 0.03974 -0.03457 D47 1.22036 0.00366 0.00000 -0.00142 -0.00132 1.21905 D48 -1.79163 0.00240 0.00000 0.01701 0.01707 -1.77456 D49 2.93291 0.00129 0.00000 0.02420 0.02295 2.95586 D50 0.97655 0.00031 0.00000 0.03550 0.03355 1.01011 D51 -1.27000 0.00085 0.00000 0.03869 0.03752 -1.23248 D52 0.90565 0.00120 0.00000 -0.00706 -0.00670 0.89895 D53 -1.05070 0.00022 0.00000 0.00425 0.00390 -1.04680 D54 2.98593 0.00076 0.00000 0.00744 0.00787 2.99380 D55 -1.25278 0.00238 0.00000 0.01231 0.01215 -1.24063 D56 3.07405 0.00140 0.00000 0.02361 0.02276 3.09681 D57 0.82749 0.00194 0.00000 0.02680 0.02672 0.85422 D58 -0.09061 0.00007 0.00000 -0.01041 -0.01034 -0.10095 D59 -3.06280 -0.00105 0.00000 -0.01684 -0.01678 -3.07958 D60 2.92321 0.00105 0.00000 -0.02954 -0.02956 2.89365 D61 -0.04898 -0.00008 0.00000 -0.03597 -0.03599 -0.08497 D62 -0.00939 -0.00414 0.00000 0.01018 0.01015 0.00076 D63 2.95908 0.00026 0.00000 0.13413 0.13468 3.09376 D64 1.93816 -0.00176 0.00000 -0.03396 -0.03390 1.90427 D65 0.02841 0.00208 0.00000 -0.04269 -0.04255 -0.01414 D66 -2.67054 0.00127 0.00000 -0.03511 -0.03497 -2.70551 D67 -0.98276 -0.00732 0.00000 -0.19297 -0.19293 -1.17569 D68 -2.89251 -0.00349 0.00000 -0.20169 -0.20158 -3.09409 D69 0.69172 -0.00429 0.00000 -0.19412 -0.19400 0.49772 D70 -0.01211 0.00461 0.00000 0.02430 0.02439 0.01229 D71 -2.99410 -0.00049 0.00000 -0.09218 -0.09195 -3.08605 D72 -1.98343 -0.00004 0.00000 -0.02808 -0.02802 -2.01145 D73 0.02977 -0.00326 0.00000 -0.05072 -0.05090 -0.02113 D74 2.65112 -0.00215 0.00000 -0.01166 -0.01155 2.63956 D75 0.95691 0.00638 0.00000 0.11843 0.11859 1.07550 D76 2.97011 0.00315 0.00000 0.09579 0.09571 3.06582 D77 -0.69173 0.00427 0.00000 0.13485 0.13506 -0.55667 D78 0.02277 -0.00411 0.00000 0.00003 -0.00037 0.02241 D79 1.85846 -0.00135 0.00000 0.02118 0.02127 1.87973 D80 -1.76069 -0.00144 0.00000 0.00873 0.00890 -1.75178 D81 -1.86998 -0.00214 0.00000 0.03387 0.03347 -1.83651 D82 -0.03429 0.00063 0.00000 0.05503 0.05510 0.02082 D83 2.62975 0.00053 0.00000 0.04257 0.04274 2.67249 D84 1.84282 -0.00350 0.00000 -0.01514 -0.01566 1.82716 D85 -2.60468 -0.00074 0.00000 0.00602 0.00598 -2.59870 D86 0.05936 -0.00083 0.00000 -0.00644 -0.00639 0.05297 Item Value Threshold Converged? Maximum Force 0.038672 0.000450 NO RMS Force 0.005173 0.000300 NO Maximum Displacement 0.409817 0.001800 NO RMS Displacement 0.065010 0.001200 NO Predicted change in Energy=-1.061375D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.564073 -0.501318 -1.422962 2 6 0 -3.251873 -1.175915 -1.694175 3 6 0 -2.079639 -0.425571 -1.075969 4 6 0 -2.380574 1.021831 -0.851272 5 6 0 -3.582308 1.312700 -0.182412 6 6 0 -4.681002 0.481142 -0.439366 7 1 0 -1.883839 -0.859710 -0.052165 8 1 0 -3.282987 -2.226509 -1.293917 9 1 0 -3.084340 -1.286416 -2.799579 10 1 0 -5.467909 -1.029338 -1.767744 11 1 0 -1.525755 1.716190 -0.839123 12 1 0 -3.700989 2.234858 0.406778 13 1 0 -5.660548 0.699635 0.012971 14 1 0 -1.146123 -0.574209 -1.674939 15 6 0 -5.480629 1.702770 -2.975345 16 8 0 -5.080608 2.984546 -2.547799 17 6 0 -3.680629 2.975562 -2.404929 18 6 0 -3.157815 1.627785 -2.774556 19 6 0 -4.276433 0.839405 -3.108964 20 1 0 -2.148220 1.528245 -3.181254 21 1 0 -4.292641 -0.016394 -3.788089 22 8 0 -6.681697 1.529581 -3.097399 23 8 0 -3.178525 4.003325 -1.979374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500169 0.000000 3 C 2.509692 1.522934 0.000000 4 C 2.722955 2.509927 1.495334 0.000000 5 C 2.406967 2.930497 2.465368 1.405753 0.000000 6 C 1.395121 2.522458 2.827451 2.398746 1.401657 7 H 3.031697 2.160486 1.129154 2.103691 2.760639 8 H 2.152701 1.124688 2.176908 3.400294 3.721698 9 H 2.168194 1.123475 2.172858 3.101483 3.721954 10 H 1.102088 2.222096 3.510478 3.818227 3.399104 11 H 3.806519 3.474891 2.224865 1.101361 2.196243 12 H 3.402870 4.031015 3.450391 2.190347 1.100730 13 H 2.169435 3.497678 3.908298 3.407192 2.175571 14 H 3.428001 2.190115 1.119067 2.179367 3.423895 15 C 2.847449 3.859478 4.438941 3.819124 3.399449 16 O 3.699096 4.624108 4.775039 3.744414 3.261139 17 C 3.719332 4.233647 3.987105 2.814438 2.777474 18 C 2.887464 3.006127 2.874705 2.161089 2.645502 19 C 2.173218 2.666996 3.249483 2.953766 3.044753 20 H 3.612072 3.277489 2.873034 2.395676 3.331084 21 H 2.429537 2.610012 3.524259 3.654971 3.907936 22 O 3.378257 4.588293 5.393305 4.878787 4.260329 23 O 4.745645 5.187604 4.651753 3.286129 3.260609 6 7 8 9 10 6 C 0.000000 7 H 3.126009 0.000000 8 H 3.164820 2.316830 0.000000 9 H 3.353237 3.028459 1.786128 0.000000 10 H 2.159945 3.977127 2.536063 2.610014 0.000000 11 H 3.411852 2.717129 4.340459 3.910015 4.892938 12 H 2.179886 3.617875 4.792796 4.802120 4.301806 13 H 1.100844 4.086482 3.990373 4.300196 2.489459 14 H 3.890473 1.805307 2.727905 2.351327 4.346676 15 C 2.926254 5.296053 4.805837 3.835144 2.987118 16 O 3.297303 5.588007 5.653208 4.721186 4.107281 17 C 3.329612 4.844922 5.334231 4.321547 4.431659 18 C 3.014631 3.901546 4.130805 2.915235 3.662036 19 C 2.723744 4.237395 3.698806 2.456812 2.590499 20 H 3.876772 3.945051 4.352921 2.990705 4.422621 21 H 3.407684 4.524449 3.482084 2.012487 2.547372 22 O 3.488143 6.164544 5.376988 4.578157 3.128791 23 O 4.127327 5.388827 6.268301 5.353781 5.532971 11 12 13 14 15 11 H 0.000000 12 H 2.559869 0.000000 13 H 4.342345 2.520291 0.000000 14 H 2.467517 4.330329 4.985154 0.000000 15 C 4.494958 3.858625 3.157321 5.065929 0.000000 16 O 4.143100 3.345879 3.480617 5.376504 1.409171 17 C 2.946396 2.907706 3.866027 4.422384 2.277142 18 C 2.533246 3.283971 3.859461 3.178811 2.332682 19 C 3.672487 3.826077 3.417863 3.722039 1.487730 20 H 2.430713 3.972955 4.819348 2.773716 3.343323 21 H 4.399308 4.797405 4.102672 3.831076 2.242184 22 O 5.631906 4.654169 3.377270 6.090313 1.219613 23 O 3.043485 3.015653 4.587400 5.017684 3.403556 16 17 18 19 20 16 O 0.000000 17 C 1.407279 0.000000 18 C 2.364181 1.492133 0.000000 19 C 2.358650 2.326760 1.408786 0.000000 20 H 3.334812 2.246260 1.092974 2.238083 0.000000 21 H 3.341384 3.352535 2.240179 1.092642 2.711586 22 O 2.232145 3.402468 3.540002 2.502353 4.534253 23 O 2.231353 1.220451 2.505181 3.534369 2.938037 21 22 23 21 H 0.000000 22 O 2.928255 0.000000 23 O 4.546520 4.431885 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 -1.221247 1.385281 0.367228 2 6 0 -2.293786 0.886342 -0.555392 3 6 0 -2.551318 -0.605106 -0.386314 4 6 0 -1.375844 -1.327514 0.190236 5 6 0 -0.810694 -0.772496 1.351572 6 6 0 -0.795080 0.625128 1.456682 7 1 0 -3.387352 -0.735836 0.361313 8 1 0 -3.243450 1.458754 -0.367225 9 1 0 -2.027211 1.101112 -1.625443 10 1 0 -1.035852 2.471652 0.362269 11 1 0 -1.277531 -2.397918 -0.049693 12 1 0 -0.274465 -1.397129 2.082256 13 1 0 -0.312097 1.111839 2.317901 14 1 0 -2.899602 -1.064372 -1.345524 15 6 0 1.546689 1.094129 -0.234212 16 8 0 2.161785 -0.100396 0.190676 17 6 0 1.393343 -1.177174 -0.289407 18 6 0 0.239827 -0.646482 -1.073135 19 6 0 0.329207 0.758484 -1.020610 20 1 0 -0.184859 -1.240225 -1.886588 21 1 0 -0.052606 1.465234 -1.761278 22 8 0 2.066706 2.129299 0.147180 23 8 0 1.762565 -2.290984 0.046159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2683305 0.8626316 0.6529106 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1533312917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.010999 0.003419 0.008073 Ang= -1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.464372783265E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005728996 -0.001182373 -0.000881914 2 6 -0.001424998 0.001866591 0.001724480 3 6 -0.003087432 0.001633208 0.000692512 4 6 -0.010344971 -0.000087141 0.003644411 5 6 0.005206120 -0.005718306 -0.004249277 6 6 0.004274643 0.000750350 -0.000130035 7 1 0.001794610 -0.000593878 -0.001117780 8 1 -0.000729160 0.001508377 0.002485024 9 1 -0.000193996 -0.001195566 0.000354554 10 1 0.000811551 -0.000259901 -0.000916888 11 1 -0.001635781 0.000140974 0.001745132 12 1 0.000294195 -0.000640268 -0.000825395 13 1 0.000080872 0.000971270 -0.000866998 14 1 -0.001628804 0.001530309 -0.001975485 15 6 0.001154566 -0.001429925 0.006517887 16 8 0.000217185 0.000762935 -0.001789820 17 6 -0.000102682 -0.001516376 0.003948351 18 6 0.001903537 0.001413527 -0.002732360 19 6 -0.001442883 0.001329143 -0.000820475 20 1 0.000135112 -0.001999008 0.000747950 21 1 -0.000211812 0.000470967 -0.000479524 22 8 -0.002152274 0.000146263 -0.002981678 23 8 0.001353407 0.002098827 -0.002092670 ------------------------------------------------------------------- Cartesian Forces: Max 0.010344971 RMS 0.002473333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010448556 RMS 0.001309312 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 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10547 -0.00534 0.00379 0.00678 0.00947 Eigenvalues --- 0.01633 0.01772 0.02041 0.02206 0.02294 Eigenvalues --- 0.03037 0.03419 0.03488 0.03628 0.03720 Eigenvalues --- 0.04286 0.04874 0.05041 0.05890 0.06925 Eigenvalues --- 0.07143 0.07415 0.07613 0.08115 0.08299 Eigenvalues --- 0.08434 0.08950 0.09266 0.10133 0.10678 Eigenvalues --- 0.11683 0.12689 0.13813 0.14929 0.15795 Eigenvalues --- 0.16070 0.19936 0.21992 0.24363 0.24959 Eigenvalues --- 0.25254 0.25640 0.27879 0.30181 0.31295 Eigenvalues --- 0.34826 0.36902 0.37163 0.37225 0.37229 Eigenvalues --- 0.37230 0.37231 0.37232 0.37248 0.37269 Eigenvalues --- 0.37485 0.37629 0.38441 0.42081 0.50220 Eigenvalues --- 0.57962 0.80227 0.973341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 D83 R23 R2 1 0.59236 0.59155 0.15151 -0.14709 -0.14515 R11 D66 R14 D69 D44 1 -0.13690 -0.12319 0.12087 -0.11610 0.11012 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03056 -0.04578 0.00134 -0.10547 2 R2 0.15155 -0.14515 -0.00327 -0.00534 3 R3 -0.00084 -0.00524 0.00412 0.00379 4 R4 -0.49977 0.59236 0.00138 0.00678 5 R5 0.00055 -0.01436 0.00115 0.00947 6 R6 -0.00144 0.00138 0.00091 0.01633 7 R7 -0.00141 0.00175 0.00037 0.01772 8 R8 0.03926 -0.02630 0.00065 0.02041 9 R9 -0.00156 0.00032 0.00044 0.02206 10 R10 -0.00129 0.00536 0.00025 0.02294 11 R11 0.07531 -0.13690 -0.00316 0.03037 12 R12 -0.00083 -0.00143 -0.00048 0.03419 13 R13 -0.45614 0.59155 -0.00105 0.03488 14 R14 -0.11775 0.12087 0.00025 0.03628 15 R15 -0.00081 0.00066 0.00079 0.03720 16 R16 -0.00081 -0.00238 -0.00119 0.04286 17 R17 0.00199 -0.00789 0.00093 0.04874 18 R18 -0.01255 -0.00497 -0.00003 0.05041 19 R19 0.00102 -0.00506 -0.00012 0.05890 20 R20 0.02106 -0.01118 0.00019 0.06925 21 R21 0.00987 -0.00963 0.00059 0.07143 22 R22 0.00100 -0.00546 0.00025 0.07415 23 R23 0.12763 -0.14709 0.00021 0.07613 24 R24 -0.00060 -0.00692 0.00051 0.08115 25 R25 -0.00060 -0.01178 0.00040 0.08299 26 A1 0.00827 0.02457 -0.00024 0.08434 27 A2 0.01790 0.01059 -0.00003 0.08950 28 A3 -0.01329 -0.01106 0.00084 0.09266 29 A4 -0.02693 -0.00531 0.00031 0.10133 30 A5 -0.01194 -0.03803 -0.00074 0.10678 31 A6 0.02996 -0.03452 0.00094 0.11683 32 A7 -0.02412 0.00282 0.00080 0.12689 33 A8 0.00505 -0.00321 -0.00009 0.13813 34 A9 0.00874 0.00061 0.00019 0.14929 35 A10 0.01044 -0.00520 0.00033 0.15795 36 A11 0.00402 0.00818 0.00002 0.16070 37 A12 -0.00252 -0.00373 0.00170 0.19936 38 A13 0.01725 0.02311 -0.00011 0.21992 39 A14 0.00770 -0.01876 0.00018 0.24363 40 A15 -0.01714 0.01212 0.00020 0.24959 41 A16 -0.00403 -0.02880 -0.00213 0.25254 42 A17 -0.00569 0.00989 -0.00033 0.25640 43 A18 0.00255 -0.00250 -0.00015 0.27879 44 A19 -0.00426 0.03067 -0.00070 0.30181 45 A20 -0.01699 -0.01426 0.00019 0.31295 46 A21 -0.00814 -0.03651 0.00205 0.34826 47 A22 0.01914 0.01948 0.00119 0.36902 48 A23 0.00593 -0.02477 0.00044 0.37163 49 A24 0.00828 -0.02185 0.00009 0.37225 50 A25 -0.03302 -0.00137 0.00011 0.37229 51 A26 0.01663 0.02849 -0.00006 0.37230 52 A27 0.01721 -0.02939 0.00010 0.37231 53 A28 0.03372 0.01532 0.00011 0.37232 54 A29 -0.01660 0.01011 0.00000 0.37248 55 A30 -0.01780 -0.02721 0.00020 0.37269 56 A31 -0.00511 -0.00546 -0.00112 0.37485 57 A32 0.00446 -0.00382 0.00065 0.37629 58 A33 -0.00053 0.00897 -0.00016 0.38441 59 A34 0.01732 -0.02219 0.00634 0.42081 60 A35 0.01916 -0.01039 -0.00867 0.50220 61 A36 -0.00707 0.00020 -0.00882 0.57962 62 A37 -0.01109 0.01043 -0.00060 0.80227 63 A38 0.09751 -0.06042 0.00350 0.97334 64 A39 0.01619 -0.02009 0.000001000.00000 65 A40 -0.07196 -0.02001 0.000001000.00000 66 A41 -0.04552 0.02449 0.000001000.00000 67 A42 -0.00126 -0.00004 0.000001000.00000 68 A43 0.03330 0.02523 0.000001000.00000 69 A44 -0.08348 0.00740 0.000001000.00000 70 A45 0.01900 -0.02830 0.000001000.00000 71 A46 0.06832 -0.08616 0.000001000.00000 72 A47 0.01674 0.01267 0.000001000.00000 73 A48 0.01408 0.01435 0.000001000.00000 74 A49 -0.03891 0.02944 0.000001000.00000 75 D1 0.01542 0.07595 0.000001000.00000 76 D2 0.01610 0.06898 0.000001000.00000 77 D3 0.02097 0.06294 0.000001000.00000 78 D4 0.02318 -0.01579 0.000001000.00000 79 D5 0.02385 -0.02275 0.000001000.00000 80 D6 0.02872 -0.02879 0.000001000.00000 81 D7 -0.00581 0.02737 0.000001000.00000 82 D8 -0.00513 0.02041 0.000001000.00000 83 D9 -0.00026 0.01437 0.000001000.00000 84 D10 -0.04904 -0.08229 0.000001000.00000 85 D11 -0.05535 -0.09716 0.000001000.00000 86 D12 -0.04799 0.01533 0.000001000.00000 87 D13 -0.05430 0.00046 0.000001000.00000 88 D14 -0.02744 -0.05019 0.000001000.00000 89 D15 -0.03375 -0.06506 0.000001000.00000 90 D16 -0.09012 0.01460 0.000001000.00000 91 D17 -0.09697 0.02238 0.000001000.00000 92 D18 -0.11025 0.01741 0.000001000.00000 93 D19 -0.08509 0.03385 0.000001000.00000 94 D20 -0.09193 0.04163 0.000001000.00000 95 D21 -0.10521 0.03666 0.000001000.00000 96 D22 -0.10900 0.00968 0.000001000.00000 97 D23 -0.11584 0.01745 0.000001000.00000 98 D24 -0.12912 0.01249 0.000001000.00000 99 D25 0.01032 0.00162 0.000001000.00000 100 D26 0.02008 -0.03215 0.000001000.00000 101 D27 0.01811 -0.03958 0.000001000.00000 102 D28 0.01282 0.00746 0.000001000.00000 103 D29 0.02257 -0.02632 0.000001000.00000 104 D30 0.02060 -0.03374 0.000001000.00000 105 D31 0.00777 0.01024 0.000001000.00000 106 D32 0.01753 -0.02353 0.000001000.00000 107 D33 0.01556 -0.03096 0.000001000.00000 108 D34 0.03464 -0.08377 0.000001000.00000 109 D35 0.03437 0.00708 0.000001000.00000 110 D36 0.03348 -0.04474 0.000001000.00000 111 D37 0.01856 -0.05573 0.000001000.00000 112 D38 0.01829 0.03513 0.000001000.00000 113 D39 0.01740 -0.01670 0.000001000.00000 114 D40 0.02080 -0.04081 0.000001000.00000 115 D41 0.02053 0.05005 0.000001000.00000 116 D42 0.01964 -0.00178 0.000001000.00000 117 D43 -0.06199 0.09020 0.000001000.00000 118 D44 -0.06949 0.11012 0.000001000.00000 119 D45 -0.05211 0.00310 0.000001000.00000 120 D46 -0.05961 0.02303 0.000001000.00000 121 D47 -0.06890 0.04172 0.000001000.00000 122 D48 -0.07641 0.06165 0.000001000.00000 123 D49 -0.09745 0.02817 0.000001000.00000 124 D50 -0.09612 0.03464 0.000001000.00000 125 D51 -0.10492 0.02097 0.000001000.00000 126 D52 -0.09319 0.00965 0.000001000.00000 127 D53 -0.09186 0.01611 0.000001000.00000 128 D54 -0.10066 0.00244 0.000001000.00000 129 D55 -0.11482 -0.00283 0.000001000.00000 130 D56 -0.11350 0.00363 0.000001000.00000 131 D57 -0.12229 -0.01004 0.000001000.00000 132 D58 0.08765 -0.00654 0.000001000.00000 133 D59 0.09385 0.00475 0.000001000.00000 134 D60 0.09509 -0.02118 0.000001000.00000 135 D61 0.10129 -0.00989 0.000001000.00000 136 D62 0.03747 -0.02214 0.000001000.00000 137 D63 0.01721 -0.02720 0.000001000.00000 138 D64 0.02989 -0.02952 0.000001000.00000 139 D65 0.03714 -0.00547 0.000001000.00000 140 D66 0.06406 -0.12319 0.000001000.00000 141 D67 0.05545 -0.02243 0.000001000.00000 142 D68 0.06269 0.00162 0.000001000.00000 143 D69 0.08961 -0.11610 0.000001000.00000 144 D70 -0.09445 0.03964 0.000001000.00000 145 D71 -0.11357 0.03464 0.000001000.00000 146 D72 0.07611 -0.00521 0.000001000.00000 147 D73 0.11853 -0.04359 0.000001000.00000 148 D74 0.10346 0.05357 0.000001000.00000 149 D75 0.10068 0.00055 0.000001000.00000 150 D76 0.14310 -0.03783 0.000001000.00000 151 D77 0.12804 0.05934 0.000001000.00000 152 D78 0.08415 -0.03869 0.000001000.00000 153 D79 0.00523 -0.03711 0.000001000.00000 154 D80 -0.00469 0.08546 0.000001000.00000 155 D81 -0.01287 0.02736 0.000001000.00000 156 D82 -0.09179 0.02894 0.000001000.00000 157 D83 -0.10171 0.15151 0.000001000.00000 158 D84 0.01831 -0.06904 0.000001000.00000 159 D85 -0.06061 -0.06747 0.000001000.00000 160 D86 -0.07053 0.05511 0.000001000.00000 RFO step: Lambda0=1.693987217D-05 Lambda=-7.51880091D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08751834 RMS(Int)= 0.00305293 Iteration 2 RMS(Cart)= 0.00412767 RMS(Int)= 0.00117139 Iteration 3 RMS(Cart)= 0.00000646 RMS(Int)= 0.00117137 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83491 -0.00599 0.00000 -0.03344 -0.03326 2.80165 R2 2.63640 -0.00193 0.00000 0.00832 0.00815 2.64455 R3 2.08264 -0.00025 0.00000 0.00047 0.00047 2.08311 R4 4.10679 0.00001 0.00000 -0.05351 -0.05328 4.05350 R5 2.87793 -0.00352 0.00000 -0.01508 -0.01435 2.86358 R6 2.12535 -0.00050 0.00000 -0.00076 -0.00076 2.12460 R7 2.12306 -0.00026 0.00000 -0.00046 -0.00046 2.12260 R8 2.82577 -0.00303 0.00000 -0.02036 -0.02003 2.80574 R9 2.13379 -0.00047 0.00000 -0.00495 -0.00495 2.12885 R10 2.11473 -0.00050 0.00000 0.00217 0.00217 2.11690 R11 2.65649 -0.01045 0.00000 -0.05221 -0.05223 2.60426 R12 2.08127 -0.00116 0.00000 -0.00378 -0.00378 2.07749 R13 4.08387 -0.00083 0.00000 -0.00432 -0.00483 4.07904 R14 2.64875 -0.00438 0.00000 -0.02814 -0.02834 2.62040 R15 2.08008 -0.00101 0.00000 -0.00300 -0.00300 2.07708 R16 2.08029 -0.00024 0.00000 -0.00075 -0.00075 2.07955 R17 2.66295 0.00080 0.00000 0.00156 0.00214 2.66509 R18 2.81140 0.00039 0.00000 0.00405 0.00352 2.81492 R19 2.30473 0.00240 0.00000 0.00642 0.00642 2.31115 R20 2.65937 0.00047 0.00000 0.00643 0.00734 2.66671 R21 2.81972 0.00026 0.00000 -0.00541 -0.00541 2.81431 R22 2.30632 0.00159 0.00000 0.00410 0.00410 2.31042 R23 2.66222 -0.00043 0.00000 0.00458 0.00316 2.66538 R24 2.06542 0.00003 0.00000 -0.00145 -0.00145 2.06397 R25 2.06479 -0.00007 0.00000 0.00103 0.00103 2.06582 A1 2.11465 -0.00079 0.00000 -0.00151 -0.00111 2.11354 A2 2.03236 -0.00027 0.00000 -0.01258 -0.01183 2.02053 A3 1.59219 0.00180 0.00000 0.05451 0.05302 1.64521 A4 2.08199 0.00099 0.00000 0.01714 0.01619 2.09818 A5 1.69472 -0.00109 0.00000 -0.03806 -0.03884 1.65588 A6 1.73292 -0.00055 0.00000 -0.02484 -0.02274 1.71019 A7 1.95879 -0.00091 0.00000 0.00864 0.00750 1.96629 A8 1.90871 0.00027 0.00000 -0.00800 -0.00751 1.90120 A9 1.93109 -0.00026 0.00000 -0.02600 -0.02584 1.90525 A10 1.91460 -0.00006 0.00000 0.00425 0.00513 1.91973 A11 1.91036 0.00070 0.00000 0.00091 0.00070 1.91106 A12 1.83631 0.00033 0.00000 0.02101 0.02073 1.85704 A13 1.96383 0.00094 0.00000 0.00700 0.00458 1.96841 A14 1.88820 -0.00019 0.00000 0.01836 0.01924 1.90744 A15 1.93840 -0.00050 0.00000 -0.01748 -0.01757 1.92083 A16 1.84503 -0.00021 0.00000 0.02175 0.02183 1.86686 A17 1.95722 -0.00036 0.00000 -0.02091 -0.02011 1.93710 A18 1.86459 0.00032 0.00000 -0.00557 -0.00561 1.85898 A19 2.03065 -0.00010 0.00000 0.01895 0.01998 2.05063 A20 2.04396 0.00031 0.00000 0.00602 0.00588 2.04984 A21 1.78243 0.00012 0.00000 -0.05831 -0.06069 1.72174 A22 2.12681 -0.00037 0.00000 -0.02077 -0.02141 2.10540 A23 1.62880 0.00092 0.00000 0.04733 0.04720 1.67601 A24 1.68322 -0.00068 0.00000 -0.00187 0.00036 1.68358 A25 2.04892 0.00068 0.00000 0.00772 0.00677 2.05569 A26 2.11788 -0.00071 0.00000 -0.01351 -0.01353 2.10435 A27 2.10672 0.00002 0.00000 -0.00098 -0.00137 2.10535 A28 2.07297 0.00046 0.00000 -0.00315 -0.00409 2.06888 A29 2.09907 0.00007 0.00000 0.00222 0.00262 2.10169 A30 2.09949 -0.00052 0.00000 -0.00134 -0.00109 2.09841 A31 1.90217 -0.00021 0.00000 0.00066 -0.00061 1.90156 A32 2.02537 0.00039 0.00000 0.00599 0.00642 2.03179 A33 2.35423 -0.00008 0.00000 -0.00526 -0.00477 2.34945 A34 1.88325 0.00014 0.00000 0.00384 0.00405 1.88730 A35 1.90623 -0.00049 0.00000 -0.00692 -0.00819 1.89804 A36 2.02561 0.00064 0.00000 0.00172 0.00099 2.02661 A37 2.35022 -0.00009 0.00000 0.00191 0.00143 2.35166 A38 1.73029 -0.00017 0.00000 -0.03221 -0.02940 1.70089 A39 1.91762 -0.00080 0.00000 -0.00873 -0.01363 1.90399 A40 1.54420 0.00076 0.00000 0.04070 0.04250 1.58669 A41 1.86091 0.00062 0.00000 0.01044 0.01032 1.87124 A42 2.09219 -0.00015 0.00000 0.00764 0.00785 2.10004 A43 2.20702 -0.00042 0.00000 -0.02074 -0.02049 2.18653 A44 1.75301 0.00106 0.00000 0.04854 0.05065 1.80366 A45 1.84023 -0.00095 0.00000 0.00325 -0.00131 1.83892 A46 1.56783 -0.00004 0.00000 -0.03447 -0.03272 1.53510 A47 1.87195 -0.00006 0.00000 -0.00655 -0.00658 1.86537 A48 2.09249 -0.00001 0.00000 0.00570 0.00596 2.09845 A49 2.21134 0.00008 0.00000 -0.00383 -0.00390 2.20744 D1 -0.26526 -0.00015 0.00000 -0.04779 -0.04799 -0.31325 D2 1.86363 -0.00065 0.00000 -0.04221 -0.04173 1.82190 D3 -2.40471 -0.00023 0.00000 -0.03622 -0.03553 -2.44024 D4 -3.05663 -0.00014 0.00000 -0.06065 -0.06135 -3.11798 D5 -0.92773 -0.00064 0.00000 -0.05507 -0.05510 -0.98283 D6 1.08711 -0.00022 0.00000 -0.04908 -0.04889 1.03822 D7 1.46361 -0.00042 0.00000 -0.05911 -0.06107 1.40254 D8 -2.69067 -0.00091 0.00000 -0.05353 -0.05482 -2.74550 D9 -0.67583 -0.00050 0.00000 -0.04754 -0.04862 -0.72445 D10 0.56181 -0.00001 0.00000 -0.02133 -0.02111 0.54069 D11 -2.74271 0.00004 0.00000 -0.03723 -0.03810 -2.78081 D12 -2.93974 -0.00028 0.00000 -0.01406 -0.01282 -2.95257 D13 0.03892 -0.00023 0.00000 -0.02995 -0.02981 0.00912 D14 -1.10967 -0.00132 0.00000 -0.06194 -0.05946 -1.16913 D15 1.86899 -0.00127 0.00000 -0.07784 -0.07644 1.79255 D16 -3.07943 0.00026 0.00000 0.11627 0.11712 -2.96231 D17 -1.13630 0.00030 0.00000 0.12806 0.12876 -1.00755 D18 1.10219 0.00017 0.00000 0.11266 0.11348 1.21567 D19 -0.95683 -0.00036 0.00000 0.11956 0.11940 -0.83743 D20 0.98630 -0.00032 0.00000 0.13135 0.13103 1.11733 D21 -3.05839 -0.00045 0.00000 0.11595 0.11575 -2.94264 D22 1.16073 0.00025 0.00000 0.12116 0.12184 1.28257 D23 3.10386 0.00029 0.00000 0.13295 0.13348 -3.04585 D24 -0.94083 0.00016 0.00000 0.11755 0.11820 -0.82263 D25 -0.41250 0.00099 0.00000 0.08596 0.08636 -0.32613 D26 1.61923 0.00115 0.00000 0.12810 0.12865 1.74788 D27 -2.62288 0.00114 0.00000 0.12249 0.12324 -2.49964 D28 -2.53804 0.00131 0.00000 0.08733 0.08721 -2.45082 D29 -0.50632 0.00146 0.00000 0.12947 0.12950 -0.37681 D30 1.53477 0.00145 0.00000 0.12386 0.12409 1.65886 D31 1.73863 0.00055 0.00000 0.05926 0.05893 1.79756 D32 -2.51284 0.00070 0.00000 0.10139 0.10122 -2.41161 D33 -0.47175 0.00069 0.00000 0.09578 0.09581 -0.37595 D34 0.87138 -0.00008 0.00000 -0.05471 -0.05467 0.81672 D35 -2.68488 -0.00055 0.00000 -0.04980 -0.04902 -2.73390 D36 -0.87286 -0.00118 0.00000 -0.08373 -0.08146 -0.95431 D37 -1.18600 -0.00022 0.00000 -0.09410 -0.09477 -1.28077 D38 1.54092 -0.00069 0.00000 -0.08919 -0.08912 1.45180 D39 -2.93024 -0.00132 0.00000 -0.12313 -0.12156 -3.05180 D40 3.07165 -0.00029 0.00000 -0.08958 -0.09036 2.98128 D41 -0.48462 -0.00076 0.00000 -0.08467 -0.08471 -0.56934 D42 1.32740 -0.00139 0.00000 -0.11860 -0.11715 1.21025 D43 -0.61846 -0.00004 0.00000 -0.01669 -0.01717 -0.63563 D44 2.67112 0.00007 0.00000 0.03477 0.03515 2.70626 D45 2.95904 0.00028 0.00000 -0.02934 -0.03042 2.92861 D46 -0.03457 0.00039 0.00000 0.02213 0.02189 -0.01268 D47 1.21905 0.00056 0.00000 -0.05399 -0.05652 1.16253 D48 -1.77456 0.00068 0.00000 -0.00253 -0.00420 -1.77876 D49 2.95586 0.00084 0.00000 0.15439 0.15326 3.10912 D50 1.01011 0.00048 0.00000 0.16011 0.15875 1.16886 D51 -1.23248 0.00080 0.00000 0.16707 0.16594 -1.06655 D52 0.89895 0.00067 0.00000 0.13220 0.13232 1.03127 D53 -1.04680 0.00031 0.00000 0.13793 0.13781 -0.90899 D54 2.99380 0.00063 0.00000 0.14489 0.14499 3.13879 D55 -1.24063 0.00098 0.00000 0.14547 0.14536 -1.09527 D56 3.09681 0.00062 0.00000 0.15120 0.15086 -3.03552 D57 0.85422 0.00094 0.00000 0.15816 0.15804 1.01226 D58 -0.10095 0.00057 0.00000 0.05185 0.05177 -0.04918 D59 -3.07958 0.00046 0.00000 0.06741 0.06837 -3.01121 D60 2.89365 0.00039 0.00000 -0.00039 -0.00166 2.89199 D61 -0.08497 0.00029 0.00000 0.01517 0.01493 -0.07004 D62 0.00076 -0.00112 0.00000 -0.03037 -0.03149 -0.03073 D63 3.09376 0.00052 0.00000 -0.00674 -0.00822 3.08554 D64 1.90427 0.00031 0.00000 0.08255 0.07893 1.98320 D65 -0.01414 0.00095 0.00000 0.06175 0.06204 0.04790 D66 -2.70551 0.00090 0.00000 0.07227 0.07223 -2.63328 D67 -1.17569 -0.00178 0.00000 0.05205 0.04916 -1.12653 D68 -3.09409 -0.00115 0.00000 0.03125 0.03227 -3.06183 D69 0.49772 -0.00120 0.00000 0.04177 0.04246 0.54018 D70 0.01229 0.00087 0.00000 -0.01063 -0.00942 0.00286 D71 -3.08605 -0.00030 0.00000 0.05293 0.05444 -3.03161 D72 -2.01145 0.00046 0.00000 0.06829 0.07189 -1.93956 D73 -0.02113 -0.00028 0.00000 0.04917 0.04850 0.02737 D74 2.63956 -0.00030 0.00000 0.03803 0.03802 2.67759 D75 1.07550 0.00196 0.00000 -0.01208 -0.00904 1.06646 D76 3.06582 0.00121 0.00000 -0.03120 -0.03242 3.03340 D77 -0.55667 0.00120 0.00000 -0.04234 -0.04290 -0.59957 D78 0.02241 -0.00140 0.00000 -0.15390 -0.15332 -0.13092 D79 1.87973 -0.00063 0.00000 -0.10101 -0.09989 1.77984 D80 -1.75178 -0.00061 0.00000 -0.10936 -0.10769 -1.85947 D81 -1.83651 -0.00116 0.00000 -0.11830 -0.11886 -1.95537 D82 0.02082 -0.00039 0.00000 -0.06541 -0.06543 -0.04462 D83 2.67249 -0.00037 0.00000 -0.07375 -0.07323 2.59926 D84 1.82716 -0.00127 0.00000 -0.11736 -0.11860 1.70857 D85 -2.59870 -0.00050 0.00000 -0.06447 -0.06516 -2.66386 D86 0.05297 -0.00048 0.00000 -0.07281 -0.07296 -0.01999 Item Value Threshold Converged? Maximum Force 0.010449 0.000450 NO RMS Force 0.001309 0.000300 NO Maximum Displacement 0.347692 0.001800 NO RMS Displacement 0.087829 0.001200 NO Predicted change in Energy=-5.808233D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.539610 -0.552225 -1.455505 2 6 0 -3.213779 -1.178815 -1.673619 3 6 0 -2.079995 -0.368108 -1.079027 4 6 0 -2.460024 1.042098 -0.811947 5 6 0 -3.659189 1.267412 -0.171298 6 6 0 -4.722169 0.430874 -0.476419 7 1 0 -1.777388 -0.819497 -0.092233 8 1 0 -3.221254 -2.211981 -1.230298 9 1 0 -3.044013 -1.308116 -2.776393 10 1 0 -5.404507 -1.111891 -1.847772 11 1 0 -1.650625 1.784435 -0.762893 12 1 0 -3.819235 2.187693 0.407994 13 1 0 -5.727505 0.647025 -0.084548 14 1 0 -1.179597 -0.422092 -1.743297 15 6 0 -5.474354 1.769052 -2.881205 16 8 0 -4.978405 3.046288 -2.547039 17 6 0 -3.571231 2.966570 -2.477139 18 6 0 -3.154921 1.570448 -2.786087 19 6 0 -4.326410 0.839517 -3.073749 20 1 0 -2.167032 1.369837 -3.206498 21 1 0 -4.412376 -0.006377 -3.760864 22 8 0 -6.691005 1.651593 -2.922651 23 8 0 -2.994534 3.968459 -2.079097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482570 0.000000 3 C 2.495063 1.515339 0.000000 4 C 2.698279 2.498615 1.484734 0.000000 5 C 2.394871 2.905061 2.448010 1.378113 0.000000 6 C 1.399436 2.509905 2.825348 2.367166 1.386657 7 H 3.091895 2.166359 1.126537 2.109388 2.811160 8 H 2.131565 1.124287 2.173758 3.368014 3.663256 9 H 2.133759 1.123232 2.166564 3.118268 3.714607 10 H 1.102337 2.198658 3.492358 3.792438 3.393786 11 H 3.779673 3.471847 2.217598 1.099362 2.156764 12 H 3.390976 4.004131 3.430497 2.155945 1.099141 13 H 2.174585 3.489649 3.914565 3.370702 2.161096 14 H 3.374825 2.171493 1.120217 2.156562 3.387327 15 C 2.880051 3.906198 4.397383 3.727798 3.300010 16 O 3.785932 4.661358 4.713167 3.656442 3.247903 17 C 3.789909 4.237645 3.911340 2.776912 2.865621 18 C 2.862438 2.966394 2.797770 2.158533 2.680157 19 C 2.145021 2.696661 3.237848 2.939420 3.008738 20 H 3.519861 3.152939 2.748484 2.434570 3.383706 21 H 2.372513 2.677281 3.572548 3.688779 3.882630 22 O 3.411426 4.654287 5.360928 4.767363 4.112109 23 O 4.817957 5.167873 4.543384 3.233413 3.372999 6 7 8 9 10 6 C 0.000000 7 H 3.222229 0.000000 8 H 3.131416 2.306285 0.000000 9 H 3.336192 3.007956 1.799665 0.000000 10 H 2.174010 4.040223 2.521521 2.544165 0.000000 11 H 3.368765 2.691899 4.319339 3.944564 4.863877 12 H 2.164229 3.669136 4.732728 4.791865 4.299863 13 H 1.100448 4.213570 3.970888 4.274311 2.511388 14 H 3.857764 1.800361 2.763193 2.308327 4.282126 15 C 2.852981 5.305329 4.863186 3.922564 3.061486 16 O 3.345670 5.587206 5.698314 4.770253 4.238040 17 C 3.428891 4.820784 5.338023 4.317459 4.515623 18 C 3.014873 3.855682 4.090434 2.880716 3.624364 19 C 2.658898 4.259024 3.732469 2.518987 2.544270 20 H 3.855347 3.826703 4.224473 2.850530 4.299576 21 H 3.327873 4.589464 3.561913 2.129818 2.422066 22 O 3.369053 6.185562 5.461725 4.699130 3.232226 23 O 4.250624 5.324810 6.242572 5.322680 5.627738 11 12 13 14 15 11 H 0.000000 12 H 2.497292 0.000000 13 H 4.286585 2.501550 0.000000 14 H 2.460045 4.290306 4.957614 0.000000 15 C 4.371314 3.705876 3.023958 4.953876 0.000000 16 O 3.981151 3.288325 3.518732 5.206400 1.410306 17 C 2.832810 2.998692 3.969169 4.212062 2.284556 18 C 2.530219 3.320310 3.843074 2.993247 2.329863 19 C 3.659611 3.767936 3.306878 3.642004 1.489591 20 H 2.531753 4.057489 4.790198 2.515352 3.347173 21 H 4.452202 4.748172 3.958762 3.833309 2.248054 22 O 5.485219 4.430311 3.161062 6.005553 1.223010 23 O 2.882437 3.168105 4.741233 4.762741 3.410319 16 17 18 19 20 16 O 0.000000 17 C 1.411162 0.000000 18 C 2.358038 1.489268 0.000000 19 C 2.360584 2.334650 1.410460 0.000000 20 H 3.339040 2.247953 1.092206 2.227504 0.000000 21 H 3.333545 3.345727 2.240036 1.093185 2.691255 22 O 2.240369 3.414767 3.539650 2.504716 4.541617 23 O 2.237211 1.222620 2.505198 3.543092 2.951038 21 22 23 21 H 0.000000 22 O 2.940003 0.000000 23 O 4.542900 4.443349 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 -1.319971 1.385764 0.206632 2 6 0 -2.355148 0.716492 -0.617076 3 6 0 -2.467105 -0.765776 -0.322800 4 6 0 -1.268453 -1.307314 0.365970 5 6 0 -0.774119 -0.594972 1.437136 6 6 0 -0.826796 0.789177 1.372516 7 1 0 -3.346400 -0.944554 0.358350 8 1 0 -3.344662 1.219586 -0.438799 9 1 0 -2.114759 0.865759 -1.704083 10 1 0 -1.211247 2.471532 0.050321 11 1 0 -1.074149 -2.385330 0.272564 12 1 0 -0.188252 -1.097110 2.219907 13 1 0 -0.334981 1.399018 2.145302 14 1 0 -2.676268 -1.330259 -1.267520 15 6 0 1.512632 1.102398 -0.230128 16 8 0 2.170253 -0.080522 0.166353 17 6 0 1.422315 -1.179035 -0.308238 18 6 0 0.233975 -0.666499 -1.045175 19 6 0 0.309449 0.741868 -1.030908 20 1 0 -0.226365 -1.265587 -1.833904 21 1 0 -0.060854 1.420406 -1.803900 22 8 0 2.003544 2.153615 0.156785 23 8 0 1.798360 -2.283852 0.056136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2698276 0.8697987 0.6570648 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0624297851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999474 0.028579 -0.000962 -0.015327 Ang= 3.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.477589526758E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008917075 0.006297417 0.001192866 2 6 0.002546693 -0.004462050 -0.002240789 3 6 0.007802072 -0.003659786 -0.002006373 4 6 0.017572913 0.001388055 -0.009261127 5 6 -0.011958925 0.011614248 0.010034134 6 6 -0.011002580 -0.010092503 -0.001824385 7 1 0.000588255 -0.000587612 0.000224254 8 1 0.000388041 0.000277925 0.001245826 9 1 0.001151744 -0.002526943 -0.000814208 10 1 -0.001091537 0.000195774 0.001248553 11 1 0.002403280 0.001006707 0.000668389 12 1 -0.000921194 0.001002885 0.002465319 13 1 -0.000801998 -0.000665544 0.000046474 14 1 0.000331439 0.000539499 -0.001361066 15 6 -0.003692557 0.000638598 0.001643444 16 8 -0.000353106 -0.000278594 -0.002290677 17 6 -0.002070264 -0.002354433 0.012350896 18 6 0.003603545 0.003184115 -0.005523397 19 6 -0.000868351 -0.001429268 0.001964356 20 1 0.001098638 -0.001140148 0.001389366 21 1 -0.000017989 0.000743251 -0.001195731 22 8 0.005696603 0.001797543 -0.001373416 23 8 -0.001487649 -0.001489137 -0.006582709 ------------------------------------------------------------------- Cartesian Forces: Max 0.017572913 RMS 0.004816097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023366468 RMS 0.002705792 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10696 -0.00068 0.00330 0.00863 0.01000 Eigenvalues --- 0.01681 0.01817 0.02048 0.02213 0.02296 Eigenvalues --- 0.03065 0.03445 0.03495 0.03649 0.03709 Eigenvalues --- 0.04304 0.04897 0.05045 0.05786 0.06923 Eigenvalues --- 0.07229 0.07424 0.07590 0.08136 0.08328 Eigenvalues --- 0.08456 0.08940 0.09271 0.10036 0.10762 Eigenvalues --- 0.11598 0.12931 0.13738 0.14821 0.15706 Eigenvalues --- 0.16000 0.20119 0.21942 0.24266 0.24922 Eigenvalues --- 0.25309 0.25662 0.27885 0.30315 0.31288 Eigenvalues --- 0.34878 0.36921 0.37154 0.37226 0.37229 Eigenvalues --- 0.37230 0.37231 0.37233 0.37248 0.37269 Eigenvalues --- 0.37506 0.37631 0.38447 0.42484 0.50549 Eigenvalues --- 0.58453 0.80229 0.973931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 D83 R23 R2 1 0.59287 0.59089 0.15598 -0.14742 -0.14302 R11 D66 R14 D69 D44 1 -0.13885 -0.12592 0.12093 -0.11662 0.10896 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02925 -0.04726 -0.00331 -0.10696 2 R2 0.14765 -0.14302 0.00519 -0.00068 3 R3 0.00015 -0.00512 -0.00104 0.00330 4 R4 -0.49105 0.59287 -0.00217 0.00863 5 R5 -0.00014 -0.01396 0.00136 0.01000 6 R6 0.00024 0.00144 -0.00070 0.01681 7 R7 0.00024 0.00175 0.00191 0.01817 8 R8 0.03654 -0.02415 0.00023 0.02048 9 R9 0.00025 0.00053 0.00088 0.02213 10 R10 0.00023 0.00528 0.00107 0.02296 11 R11 0.07642 -0.13885 -0.00503 0.03065 12 R12 0.00013 -0.00142 -0.00089 0.03445 13 R13 -0.45037 0.59089 -0.00052 0.03495 14 R14 -0.11848 0.12093 -0.00032 0.03649 15 R15 0.00013 0.00059 -0.00302 0.03709 16 R16 0.00014 -0.00229 -0.00013 0.04304 17 R17 0.00219 -0.00836 -0.00068 0.04897 18 R18 -0.01289 -0.00598 -0.00009 0.05045 19 R19 -0.00016 -0.00524 0.00074 0.05786 20 R20 0.01993 -0.01093 0.00045 0.06923 21 R21 0.00722 -0.00824 0.00010 0.07229 22 R22 -0.00016 -0.00566 -0.00100 0.07424 23 R23 0.12640 -0.14742 0.00027 0.07590 24 R24 0.00010 -0.00675 -0.00005 0.08136 25 R25 0.00010 -0.01171 -0.00134 0.08328 26 A1 0.00976 0.02570 -0.00069 0.08456 27 A2 0.01658 0.01273 -0.00009 0.08940 28 A3 -0.01658 -0.01637 0.00093 0.09271 29 A4 -0.02377 -0.00951 -0.00173 0.10036 30 A5 -0.01291 -0.03424 -0.00032 0.10762 31 A6 0.02302 -0.03372 -0.00094 0.11598 32 A7 -0.02422 0.00033 -0.00051 0.12931 33 A8 0.00572 -0.00160 -0.00161 0.13738 34 A9 0.00893 0.00115 -0.00075 0.14821 35 A10 0.01008 -0.00503 0.00070 0.15706 36 A11 0.00445 0.00932 -0.00030 0.16000 37 A12 -0.00379 -0.00445 -0.00191 0.20119 38 A13 0.01727 0.02351 -0.00220 0.21942 39 A14 0.00511 -0.01867 0.00059 0.24266 40 A15 -0.01454 0.01245 -0.00085 0.24922 41 A16 -0.00556 -0.03070 0.00282 0.25309 42 A17 -0.00439 0.01214 -0.00107 0.25662 43 A18 0.00181 -0.00215 0.00109 0.27885 44 A19 -0.00496 0.02966 0.00245 0.30315 45 A20 -0.01438 -0.01753 0.00013 0.31288 46 A21 -0.00746 -0.03085 -0.00540 0.34878 47 A22 0.02046 0.02206 -0.00343 0.36921 48 A23 0.00341 -0.02825 -0.00020 0.37154 49 A24 0.00157 -0.02307 -0.00051 0.37226 50 A25 -0.03063 -0.00457 0.00046 0.37229 51 A26 0.01582 0.02989 0.00017 0.37230 52 A27 0.01564 -0.02812 -0.00006 0.37231 53 A28 0.03180 0.01723 0.00072 0.37233 54 A29 -0.01638 0.00932 0.00055 0.37248 55 A30 -0.01640 -0.02836 0.00014 0.37269 56 A31 -0.00510 -0.00678 0.00354 0.37506 57 A32 0.00212 -0.00288 0.00216 0.37631 58 A33 0.00236 0.00944 0.00054 0.38447 59 A34 0.01820 -0.02223 -0.01622 0.42484 60 A35 0.01546 -0.00842 0.01608 0.50549 61 A36 -0.00725 0.00002 0.02002 0.58453 62 A37 -0.00572 0.00959 0.00132 0.80229 63 A38 0.08760 -0.05308 -0.00783 0.97393 64 A39 0.02244 -0.02226 0.000001000.00000 65 A40 -0.07686 -0.02557 0.000001000.00000 66 A41 -0.04413 0.02233 0.000001000.00000 67 A42 -0.00103 0.00006 0.000001000.00000 68 A43 0.03496 0.02854 0.000001000.00000 69 A44 -0.08320 0.00070 0.000001000.00000 70 A45 0.02287 -0.02957 0.000001000.00000 71 A46 0.05666 -0.07936 0.000001000.00000 72 A47 0.01256 0.01623 0.000001000.00000 73 A48 0.01531 0.01575 0.000001000.00000 74 A49 -0.03180 0.02546 0.000001000.00000 75 D1 0.03116 0.07751 0.000001000.00000 76 D2 0.03183 0.07018 0.000001000.00000 77 D3 0.03537 0.06462 0.000001000.00000 78 D4 0.02753 -0.01282 0.000001000.00000 79 D5 0.02820 -0.02016 0.000001000.00000 80 D6 0.03174 -0.02571 0.000001000.00000 81 D7 0.00725 0.03118 0.000001000.00000 82 D8 0.00792 0.02385 0.000001000.00000 83 D9 0.01146 0.01829 0.000001000.00000 84 D10 -0.05634 -0.08136 0.000001000.00000 85 D11 -0.06414 -0.09561 0.000001000.00000 86 D12 -0.04452 0.01757 0.000001000.00000 87 D13 -0.05232 0.00333 0.000001000.00000 88 D14 -0.03042 -0.04516 0.000001000.00000 89 D15 -0.03823 -0.05941 0.000001000.00000 90 D16 -0.09725 0.01282 0.000001000.00000 91 D17 -0.10767 0.02010 0.000001000.00000 92 D18 -0.11925 0.01669 0.000001000.00000 93 D19 -0.09159 0.03166 0.000001000.00000 94 D20 -0.10202 0.03894 0.000001000.00000 95 D21 -0.11359 0.03552 0.000001000.00000 96 D22 -0.11451 0.00821 0.000001000.00000 97 D23 -0.12493 0.01549 0.000001000.00000 98 D24 -0.13651 0.01207 0.000001000.00000 99 D25 -0.00354 0.00010 0.000001000.00000 100 D26 0.00380 -0.03613 0.000001000.00000 101 D27 0.00062 -0.04248 0.000001000.00000 102 D28 -0.00148 0.00554 0.000001000.00000 103 D29 0.00586 -0.03070 0.000001000.00000 104 D30 0.00268 -0.03704 0.000001000.00000 105 D31 -0.00531 0.00839 0.000001000.00000 106 D32 0.00203 -0.02784 0.000001000.00000 107 D33 -0.00115 -0.03419 0.000001000.00000 108 D34 0.03406 -0.08009 0.000001000.00000 109 D35 0.04181 0.01093 0.000001000.00000 110 D36 0.03560 -0.03781 0.000001000.00000 111 D37 0.02111 -0.05066 0.000001000.00000 112 D38 0.02886 0.04036 0.000001000.00000 113 D39 0.02265 -0.00838 0.000001000.00000 114 D40 0.02445 -0.03685 0.000001000.00000 115 D41 0.03220 0.05417 0.000001000.00000 116 D42 0.02599 0.00543 0.000001000.00000 117 D43 -0.05341 0.08993 0.000001000.00000 118 D44 -0.05971 0.10896 0.000001000.00000 119 D45 -0.05265 0.00546 0.000001000.00000 120 D46 -0.05894 0.02449 0.000001000.00000 121 D47 -0.06123 0.04545 0.000001000.00000 122 D48 -0.06752 0.06447 0.000001000.00000 123 D49 -0.11120 0.02606 0.000001000.00000 124 D50 -0.10607 0.03015 0.000001000.00000 125 D51 -0.11622 0.01687 0.000001000.00000 126 D52 -0.10534 0.00835 0.000001000.00000 127 D53 -0.10021 0.01244 0.000001000.00000 128 D54 -0.11037 -0.00084 0.000001000.00000 129 D55 -0.12729 -0.00415 0.000001000.00000 130 D56 -0.12216 -0.00006 0.000001000.00000 131 D57 -0.13232 -0.01334 0.000001000.00000 132 D58 0.08061 -0.00506 0.000001000.00000 133 D59 0.08840 0.00516 0.000001000.00000 134 D60 0.08692 -0.01713 0.000001000.00000 135 D61 0.09472 -0.00691 0.000001000.00000 136 D62 0.04160 -0.01919 0.000001000.00000 137 D63 0.02129 -0.02630 0.000001000.00000 138 D64 0.02632 -0.03620 0.000001000.00000 139 D65 0.03087 -0.00971 0.000001000.00000 140 D66 0.04788 -0.12592 0.000001000.00000 141 D67 0.05191 -0.02690 0.000001000.00000 142 D68 0.05646 -0.00041 0.000001000.00000 143 D69 0.07348 -0.11662 0.000001000.00000 144 D70 -0.09648 0.04170 0.000001000.00000 145 D71 -0.11536 0.03187 0.000001000.00000 146 D72 0.06857 -0.00872 0.000001000.00000 147 D73 0.11508 -0.04746 0.000001000.00000 148 D74 0.10639 0.05312 0.000001000.00000 149 D75 0.09281 0.00245 0.000001000.00000 150 D76 0.13932 -0.03629 0.000001000.00000 151 D77 0.13064 0.06430 0.000001000.00000 152 D78 0.08104 -0.02053 0.000001000.00000 153 D79 0.00257 -0.02567 0.000001000.00000 154 D80 0.00156 0.09640 0.000001000.00000 155 D81 -0.00824 0.03905 0.000001000.00000 156 D82 -0.08671 0.03391 0.000001000.00000 157 D83 -0.08773 0.15598 0.000001000.00000 158 D84 0.01568 -0.05754 0.000001000.00000 159 D85 -0.06279 -0.06269 0.000001000.00000 160 D86 -0.06380 0.05938 0.000001000.00000 RFO step: Lambda0=1.022499721D-04 Lambda=-7.68960164D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08353751 RMS(Int)= 0.01003069 Iteration 2 RMS(Cart)= 0.00818989 RMS(Int)= 0.00187173 Iteration 3 RMS(Cart)= 0.00014345 RMS(Int)= 0.00186508 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00186508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80165 0.01154 0.00000 0.02742 0.02801 2.82966 R2 2.64455 -0.00089 0.00000 -0.04009 -0.04027 2.60428 R3 2.08311 0.00031 0.00000 0.00008 0.00008 2.08319 R4 4.05350 0.00152 0.00000 0.03472 0.03613 4.08963 R5 2.86358 0.00590 0.00000 0.01629 0.01674 2.88032 R6 2.12460 0.00023 0.00000 0.00126 0.00126 2.12585 R7 2.12260 0.00126 0.00000 0.00302 0.00302 2.12562 R8 2.80574 0.00696 0.00000 0.00834 0.00800 2.81374 R9 2.12885 0.00059 0.00000 -0.00077 -0.00077 2.12808 R10 2.11690 0.00105 0.00000 0.00596 0.00596 2.12287 R11 2.60426 0.02337 0.00000 0.06810 0.06733 2.67158 R12 2.07749 0.00248 0.00000 0.01108 0.01108 2.08858 R13 4.07904 -0.00100 0.00000 0.02864 0.02764 4.10668 R14 2.62040 0.01132 0.00000 0.04089 0.03985 2.66025 R15 2.07708 0.00227 0.00000 0.00856 0.00856 2.08564 R16 2.07955 0.00062 0.00000 -0.00034 -0.00034 2.07920 R17 2.66509 -0.00221 0.00000 -0.01457 -0.01549 2.64960 R18 2.81492 -0.00003 0.00000 0.00219 -0.00006 2.81486 R19 2.31115 -0.00579 0.00000 -0.01205 -0.01205 2.29910 R20 2.66671 -0.00092 0.00000 -0.00456 -0.00288 2.66383 R21 2.81431 -0.00072 0.00000 -0.01192 -0.00994 2.80437 R22 2.31042 -0.00407 0.00000 -0.00797 -0.00797 2.30245 R23 2.66538 0.00316 0.00000 0.00120 0.00135 2.66673 R24 2.06397 0.00067 0.00000 0.00153 0.00153 2.06550 R25 2.06582 0.00018 0.00000 0.00195 0.00195 2.06777 A1 2.11354 0.00228 0.00000 0.00260 0.00157 2.11511 A2 2.02053 0.00040 0.00000 0.00103 0.00208 2.02261 A3 1.64521 -0.00360 0.00000 0.00434 0.00254 1.64775 A4 2.09818 -0.00283 0.00000 -0.01358 -0.01407 2.08411 A5 1.65588 0.00220 0.00000 0.02184 0.02304 1.67892 A6 1.71019 0.00186 0.00000 0.00288 0.00342 1.71360 A7 1.96629 0.00229 0.00000 0.03263 0.02855 1.99484 A8 1.90120 -0.00077 0.00000 -0.01242 -0.01073 1.89047 A9 1.90525 0.00043 0.00000 -0.00518 -0.00445 1.90080 A10 1.91973 -0.00056 0.00000 -0.02549 -0.02348 1.89625 A11 1.91106 -0.00152 0.00000 0.00247 0.00284 1.91391 A12 1.85704 0.00001 0.00000 0.00657 0.00591 1.86295 A13 1.96841 -0.00146 0.00000 -0.00152 -0.00742 1.96099 A14 1.90744 -0.00021 0.00000 -0.00785 -0.00528 1.90216 A15 1.92083 0.00090 0.00000 0.00303 0.00385 1.92467 A16 1.86686 0.00062 0.00000 -0.01126 -0.00998 1.85688 A17 1.93710 0.00029 0.00000 0.00616 0.00838 1.94549 A18 1.85898 -0.00009 0.00000 0.01154 0.01069 1.86967 A19 2.05063 -0.00004 0.00000 0.03556 0.03514 2.08577 A20 2.04984 -0.00029 0.00000 -0.01281 -0.01049 2.03935 A21 1.72174 -0.00118 0.00000 -0.08304 -0.08525 1.63649 A22 2.10540 0.00059 0.00000 -0.02097 -0.02249 2.08291 A23 1.67601 -0.00058 0.00000 0.02950 0.03086 1.70686 A24 1.68358 0.00111 0.00000 0.04666 0.04768 1.73127 A25 2.05569 -0.00294 0.00000 0.00998 0.00821 2.06390 A26 2.10435 0.00254 0.00000 0.00504 0.00573 2.11009 A27 2.10535 0.00039 0.00000 -0.01031 -0.00951 2.09584 A28 2.06888 0.00019 0.00000 -0.01670 -0.01767 2.05121 A29 2.10169 -0.00082 0.00000 -0.00109 -0.00068 2.10101 A30 2.09841 0.00057 0.00000 0.01478 0.01527 2.11367 A31 1.90156 0.00057 0.00000 0.00598 0.00443 1.90599 A32 2.03179 -0.00127 0.00000 -0.00399 -0.00325 2.02854 A33 2.34945 0.00072 0.00000 -0.00167 -0.00093 2.34853 A34 1.88730 0.00000 0.00000 -0.00558 -0.00238 1.88491 A35 1.89804 0.00148 0.00000 0.00983 0.00480 1.90284 A36 2.02661 -0.00117 0.00000 0.00566 -0.00658 2.02003 A37 2.35166 0.00012 0.00000 0.01319 0.00081 2.35247 A38 1.70089 0.00055 0.00000 -0.04662 -0.04669 1.65420 A39 1.90399 0.00154 0.00000 -0.01754 -0.01981 1.88419 A40 1.58669 -0.00185 0.00000 0.00078 0.00252 1.58921 A41 1.87124 -0.00178 0.00000 -0.00411 -0.00269 1.86855 A42 2.10004 0.00130 0.00000 0.03900 0.03776 2.13779 A43 2.18653 0.00055 0.00000 -0.00129 -0.00343 2.18310 A44 1.80366 -0.00024 0.00000 0.05598 0.05648 1.86014 A45 1.83892 0.00173 0.00000 0.01588 0.01489 1.85381 A46 1.53510 0.00016 0.00000 -0.02612 -0.02576 1.50935 A47 1.86537 -0.00022 0.00000 -0.00241 -0.00317 1.86220 A48 2.09845 0.00021 0.00000 -0.00880 -0.00848 2.08996 A49 2.20744 -0.00082 0.00000 -0.00880 -0.00939 2.19805 D1 -0.31325 -0.00169 0.00000 -0.13799 -0.13934 -0.45259 D2 1.82190 -0.00141 0.00000 -0.15744 -0.15805 1.66385 D3 -2.44024 -0.00159 0.00000 -0.15929 -0.15929 -2.59953 D4 -3.11798 -0.00062 0.00000 -0.10351 -0.10478 3.06043 D5 -0.98283 -0.00035 0.00000 -0.12296 -0.12349 -1.10632 D6 1.03822 -0.00053 0.00000 -0.12481 -0.12473 0.91349 D7 1.40254 -0.00096 0.00000 -0.10912 -0.11027 1.29227 D8 -2.74550 -0.00068 0.00000 -0.12856 -0.12898 -2.87448 D9 -0.72445 -0.00087 0.00000 -0.13042 -0.13022 -0.85467 D10 0.54069 0.00006 0.00000 0.05128 0.04980 0.59050 D11 -2.78081 -0.00022 0.00000 0.03389 0.03313 -2.74768 D12 -2.95257 -0.00038 0.00000 0.01824 0.01725 -2.93531 D13 0.00912 -0.00066 0.00000 0.00084 0.00058 0.00969 D14 -1.16913 0.00256 0.00000 0.03215 0.03209 -1.13704 D15 1.79255 0.00228 0.00000 0.01476 0.01542 1.80797 D16 -2.96231 -0.00008 0.00000 0.03719 0.03790 -2.92442 D17 -1.00755 0.00021 0.00000 0.06232 0.06408 -0.94346 D18 1.21567 -0.00032 0.00000 0.04738 0.04831 1.26398 D19 -0.83743 0.00201 0.00000 0.04353 0.04335 -0.79409 D20 1.11733 0.00231 0.00000 0.06866 0.06954 1.18687 D21 -2.94264 0.00178 0.00000 0.05372 0.05377 -2.88887 D22 1.28257 -0.00008 0.00000 0.03485 0.03473 1.31730 D23 -3.04585 0.00022 0.00000 0.05998 0.06091 -2.98493 D24 -0.82263 -0.00031 0.00000 0.04504 0.04514 -0.77749 D25 -0.32613 0.00013 0.00000 0.16767 0.16812 -0.15801 D26 1.74788 -0.00015 0.00000 0.14731 0.14763 1.89550 D27 -2.49964 0.00014 0.00000 0.15842 0.15968 -2.33996 D28 -2.45082 -0.00006 0.00000 0.17946 0.17956 -2.27126 D29 -0.37681 -0.00034 0.00000 0.15910 0.15907 -0.21775 D30 1.65886 -0.00005 0.00000 0.17021 0.17112 1.82998 D31 1.79756 0.00114 0.00000 0.18479 0.18425 1.98181 D32 -2.41161 0.00086 0.00000 0.16443 0.16375 -2.24786 D33 -0.37595 0.00115 0.00000 0.17554 0.17581 -0.20013 D34 0.81672 -0.00163 0.00000 -0.15753 -0.15682 0.65990 D35 -2.73390 -0.00083 0.00000 -0.15814 -0.15686 -2.89076 D36 -0.95431 -0.00029 0.00000 -0.15429 -0.15125 -1.10556 D37 -1.28077 -0.00092 0.00000 -0.13943 -0.13953 -1.42030 D38 1.45180 -0.00011 0.00000 -0.14005 -0.13957 1.31223 D39 -3.05180 0.00042 0.00000 -0.13619 -0.13396 3.09743 D40 2.98128 -0.00132 0.00000 -0.14996 -0.15091 2.83038 D41 -0.56934 -0.00051 0.00000 -0.15058 -0.15094 -0.72028 D42 1.21025 0.00002 0.00000 -0.14672 -0.14533 1.06492 D43 -0.63563 0.00021 0.00000 0.06235 0.06422 -0.57141 D44 2.70626 0.00025 0.00000 0.03731 0.03871 2.74497 D45 2.92861 -0.00039 0.00000 0.06039 0.06085 2.98947 D46 -0.01268 -0.00036 0.00000 0.03535 0.03535 0.02267 D47 1.16253 -0.00147 0.00000 -0.00855 -0.00892 1.15361 D48 -1.77876 -0.00144 0.00000 -0.03359 -0.03443 -1.81319 D49 3.10912 -0.00080 0.00000 0.08453 0.08433 -3.08974 D50 1.16886 0.00049 0.00000 0.11349 0.11053 1.27938 D51 -1.06655 0.00027 0.00000 0.11967 0.11876 -0.94779 D52 1.03127 -0.00038 0.00000 0.05800 0.05945 1.09072 D53 -0.90899 0.00091 0.00000 0.08697 0.08565 -0.82334 D54 3.13879 0.00069 0.00000 0.09314 0.09388 -3.05051 D55 -1.09527 -0.00109 0.00000 0.06455 0.06460 -1.03067 D56 -3.03552 0.00020 0.00000 0.09352 0.09080 -2.94473 D57 1.01226 -0.00001 0.00000 0.09969 0.09903 1.11129 D58 -0.04918 -0.00014 0.00000 -0.02110 -0.02083 -0.07001 D59 -3.01121 0.00029 0.00000 -0.00206 -0.00231 -3.01352 D60 2.89199 0.00009 0.00000 0.00579 0.00627 2.89826 D61 -0.07004 0.00052 0.00000 0.02483 0.02480 -0.04524 D62 -0.03073 -0.00016 0.00000 0.03952 0.03971 0.00898 D63 3.08554 0.00089 0.00000 0.05018 0.05018 3.13572 D64 1.98320 0.00106 0.00000 -0.02786 -0.02821 1.95499 D65 0.04790 -0.00068 0.00000 -0.06782 -0.06813 -0.02023 D66 -2.63328 0.00116 0.00000 -0.02759 -0.02765 -2.66092 D67 -1.12653 -0.00022 0.00000 -0.04127 -0.04138 -1.16790 D68 -3.06183 -0.00196 0.00000 -0.08123 -0.08129 3.14007 D69 0.54018 -0.00011 0.00000 -0.04100 -0.04081 0.49937 D70 0.00286 0.00088 0.00000 0.00223 0.00232 0.00518 D71 -3.03161 -0.00248 0.00000 -0.22068 -0.21904 3.03254 D72 -1.93956 -0.00274 0.00000 -0.00682 -0.00596 -1.94552 D73 0.02737 -0.00134 0.00000 -0.04511 -0.04532 -0.01795 D74 2.67759 -0.00114 0.00000 0.01293 0.01407 2.69166 D75 1.06646 0.00142 0.00000 0.27453 0.27479 1.34125 D76 3.03340 0.00282 0.00000 0.23624 0.23542 -3.01437 D77 -0.59957 0.00302 0.00000 0.29429 0.29482 -0.30476 D78 -0.13092 0.00135 0.00000 -0.06298 -0.06304 -0.19396 D79 1.77984 0.00171 0.00000 0.00533 0.00574 1.78558 D80 -1.85947 0.00009 0.00000 -0.03800 -0.03751 -1.89698 D81 -1.95537 0.00087 0.00000 -0.00109 -0.00163 -1.95700 D82 -0.04462 0.00124 0.00000 0.06722 0.06716 0.02254 D83 2.59926 -0.00039 0.00000 0.02390 0.02391 2.62317 D84 1.70857 0.00044 0.00000 -0.07719 -0.07775 1.63082 D85 -2.66386 0.00081 0.00000 -0.00888 -0.00896 -2.67283 D86 -0.01999 -0.00082 0.00000 -0.05220 -0.05221 -0.07220 Item Value Threshold Converged? Maximum Force 0.023366 0.000450 NO RMS Force 0.002706 0.000300 NO Maximum Displacement 0.347375 0.001800 NO RMS Displacement 0.085851 0.001200 NO Predicted change in Energy=-7.667336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.560529 -0.575063 -1.439803 2 6 0 -3.207893 -1.185447 -1.639779 3 6 0 -2.051150 -0.319386 -1.154947 4 6 0 -2.490446 1.051860 -0.775831 5 6 0 -3.732432 1.229921 -0.124348 6 6 0 -4.785126 0.352070 -0.445213 7 1 0 -1.612343 -0.780696 -0.226069 8 1 0 -3.177888 -2.166383 -1.089885 9 1 0 -3.072291 -1.421571 -2.731155 10 1 0 -5.410541 -1.142732 -1.852680 11 1 0 -1.698671 1.812570 -0.649571 12 1 0 -3.927272 2.126505 0.489058 13 1 0 -5.801888 0.518760 -0.059214 14 1 0 -1.235727 -0.291102 -1.927120 15 6 0 -5.445869 1.839252 -2.898954 16 8 0 -4.913743 3.083990 -2.533745 17 6 0 -3.512743 2.951578 -2.451611 18 6 0 -3.138218 1.555591 -2.788110 19 6 0 -4.336358 0.856506 -3.047242 20 1 0 -2.157220 1.291972 -3.191632 21 1 0 -4.450252 0.007830 -3.728482 22 8 0 -6.656353 1.782893 -3.007320 23 8 0 -2.894208 3.983278 -2.257930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497392 0.000000 3 C 2.538405 1.524198 0.000000 4 C 2.715324 2.503334 1.488968 0.000000 5 C 2.382044 2.899254 2.507827 1.413741 0.000000 6 C 1.378125 2.505715 2.903309 2.421688 1.407743 7 H 3.194877 2.169835 1.126131 2.105128 2.923646 8 H 2.136922 1.124952 2.164524 3.305797 3.574166 9 H 2.144532 1.124831 2.177607 3.206197 3.776458 10 H 1.102377 2.213325 3.528489 3.808253 3.381222 11 H 3.809920 3.499481 2.219208 1.105228 2.179799 12 H 3.379348 4.002310 3.493562 2.195285 1.103673 13 H 2.154866 3.483004 3.996393 3.429779 2.189210 14 H 3.372303 2.184459 1.123373 2.168717 3.434681 15 C 2.956664 3.967727 4.384677 3.723193 3.317467 16 O 3.835380 4.683716 4.656017 3.618312 3.261635 17 C 3.815601 4.226935 3.810092 2.731713 2.903191 18 C 2.894925 2.972678 2.713758 2.173160 2.748596 19 C 2.164141 2.724694 3.191502 2.933405 3.007902 20 H 3.511499 3.106408 2.599194 2.450467 3.448677 21 H 2.364314 2.707406 3.533532 3.694454 3.872797 22 O 3.522719 4.751114 5.390618 4.782127 4.143262 23 O 4.921832 5.215001 4.521088 3.309509 3.582704 6 7 8 9 10 6 C 0.000000 7 H 3.376053 0.000000 8 H 3.056374 2.262131 0.000000 9 H 3.362311 2.969449 1.805453 0.000000 10 H 2.146285 4.147679 2.571858 2.513341 0.000000 11 H 3.420676 2.629036 4.267789 4.084053 4.894819 12 H 2.181146 3.784458 4.635033 4.867198 4.286226 13 H 1.100266 4.389614 3.893283 4.284256 2.475930 14 H 3.899738 1.809729 2.826593 2.301609 4.261442 15 C 2.944339 5.357645 4.945864 4.036705 3.160406 16 O 3.441205 5.582151 5.715272 4.871344 4.309970 17 C 3.521651 4.742829 5.306594 4.404154 4.552332 18 C 3.106434 3.788217 4.091287 2.978437 3.649579 19 C 2.688197 4.249671 3.783009 2.624387 2.564722 20 H 3.915625 3.658880 4.173646 2.900467 4.278396 21 H 3.318207 4.576287 3.648055 2.221852 2.400955 22 O 3.480393 6.304711 5.601166 4.815637 3.382976 23 O 4.477408 5.335455 6.266030 5.428448 5.724695 11 12 13 14 15 11 H 0.000000 12 H 2.522240 0.000000 13 H 4.342678 2.529749 0.000000 14 H 2.504372 4.350535 4.999478 0.000000 15 C 4.370575 3.723879 3.151915 4.817485 0.000000 16 O 3.937425 3.320729 3.673215 5.028622 1.402109 17 C 2.799205 3.082225 4.108813 3.996857 2.274722 18 C 2.590692 3.418828 3.951838 2.787661 2.327660 19 C 3.690566 3.779639 3.345170 3.490787 1.489561 20 H 2.635026 4.168574 4.867597 2.225817 3.346698 21 H 4.506437 4.748678 3.943539 3.696950 2.243541 22 O 5.489852 4.448665 3.319559 5.903514 1.216631 23 O 2.954336 3.472862 5.029099 4.596772 3.393926 16 17 18 19 20 16 O 0.000000 17 C 1.409638 0.000000 18 C 2.356521 1.484007 0.000000 19 C 2.357698 2.328614 1.411173 0.000000 20 H 3.352993 2.267017 1.093016 2.226909 0.000000 21 H 3.332414 3.342899 2.236358 1.094217 2.682391 22 O 2.225717 3.399547 3.532278 2.498432 4.529588 23 O 2.227850 1.218402 2.496857 3.532636 2.942461 21 22 23 21 H 0.000000 22 O 2.921952 0.000000 23 O 4.515305 4.422331 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 -1.396365 1.388269 0.131780 2 6 0 -2.393516 0.607926 -0.667555 3 6 0 -2.383396 -0.891054 -0.391629 4 6 0 -1.234729 -1.302051 0.461995 5 6 0 -0.815207 -0.460119 1.517369 6 6 0 -0.944999 0.931750 1.351243 7 1 0 -3.315978 -1.165216 0.176965 8 1 0 -3.419908 1.008530 -0.440503 9 1 0 -2.208383 0.792571 -1.761574 10 1 0 -1.325582 2.462823 -0.103924 11 1 0 -1.009923 -2.383127 0.509577 12 1 0 -0.249550 -0.864601 2.374411 13 1 0 -0.525918 1.633607 2.087689 14 1 0 -2.404038 -1.464778 -1.357227 15 6 0 1.521402 1.098262 -0.248217 16 8 0 2.154830 -0.057179 0.230987 17 6 0 1.411560 -1.173366 -0.203474 18 6 0 0.253774 -0.702026 -1.003254 19 6 0 0.306798 0.708081 -1.017170 20 1 0 -0.221426 -1.320402 -1.769074 21 1 0 -0.060087 1.356678 -1.818436 22 8 0 2.040202 2.158058 0.048214 23 8 0 1.903576 -2.262144 0.035246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576899 0.8515816 0.6485796 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2519984150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999657 0.023044 0.006496 -0.010600 Ang= 3.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.481873999271E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004863923 -0.013831881 -0.007208738 2 6 -0.001899426 0.000472281 -0.002860608 3 6 -0.005332242 0.000540644 0.002708020 4 6 -0.019168740 0.004885582 0.011463144 5 6 0.013646168 -0.006557342 -0.009220879 6 6 0.008705448 0.017633007 0.007410228 7 1 0.001484298 -0.001272099 -0.000673044 8 1 -0.001279566 0.000205053 -0.000040775 9 1 0.000500050 -0.000748476 0.001162567 10 1 0.000304937 -0.001382449 -0.000762232 11 1 -0.002170151 -0.001424609 -0.001527084 12 1 0.001688693 -0.003015553 -0.001157954 13 1 0.000627131 0.001545572 0.001381944 14 1 -0.001569800 0.000740517 0.001409684 15 6 0.003834003 -0.005415034 0.005778313 16 8 0.000578276 0.003724983 0.003441877 17 6 0.000036176 0.001903513 -0.014668912 18 6 -0.005755067 -0.005072350 0.004204934 19 6 0.006391510 0.001521014 -0.006687199 20 1 0.000204897 0.002029092 0.001935421 21 1 0.000224546 0.000195028 0.000031818 22 8 -0.009517568 -0.000543053 -0.002487462 23 8 0.003602502 0.003866560 0.006366939 ------------------------------------------------------------------- Cartesian Forces: Max 0.019168740 RMS 0.005769174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022919844 RMS 0.002893553 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 --- -0.10745 -0.00033 0.00409 0.00888 0.01164 Eigenvalues --- 0.01676 0.01894 0.02018 0.02208 0.02386 Eigenvalues --- 0.03195 0.03326 0.03521 0.03598 0.03823 Eigenvalues --- 0.04285 0.04868 0.05050 0.05698 0.06976 Eigenvalues --- 0.07207 0.07397 0.07571 0.08124 0.08379 Eigenvalues --- 0.08578 0.08850 0.09329 0.10123 0.10956 Eigenvalues --- 0.11346 0.13259 0.13707 0.14824 0.15701 Eigenvalues --- 0.16007 0.20411 0.21880 0.24270 0.24921 Eigenvalues --- 0.25323 0.25765 0.27878 0.30547 0.31295 Eigenvalues --- 0.35167 0.36939 0.37148 0.37227 0.37230 Eigenvalues --- 0.37230 0.37231 0.37233 0.37249 0.37270 Eigenvalues --- 0.37546 0.37673 0.38446 0.43146 0.50728 Eigenvalues --- 0.58618 0.80235 0.975081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 D83 R23 R11 1 0.59165 0.59067 0.15662 -0.14832 -0.14137 R2 D66 R14 D69 D44 1 -0.14124 -0.12581 0.12046 -0.11637 0.10984 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03083 -0.04703 0.00205 -0.10745 2 R2 0.14555 -0.14124 0.00209 -0.00033 3 R3 0.00123 -0.00502 0.00158 0.00409 4 R4 -0.48407 0.59165 0.00003 0.00888 5 R5 -0.00229 -0.01282 -0.00251 0.01164 6 R6 0.00208 0.00147 -0.00068 0.01676 7 R7 0.00208 0.00175 -0.00210 0.01894 8 R8 0.03396 -0.02387 0.00001 0.02018 9 R9 0.00213 0.00055 -0.00062 0.02208 10 R10 0.00202 0.00528 -0.00322 0.02386 11 R11 0.07713 -0.14137 0.00278 0.03195 12 R12 0.00133 -0.00146 -0.00049 0.03326 13 R13 -0.44169 0.59067 -0.00003 0.03521 14 R14 -0.11756 0.12046 0.00004 0.03598 15 R15 0.00128 0.00047 -0.00478 0.03823 16 R16 0.00115 -0.00226 0.00129 0.04285 17 R17 0.00046 -0.00821 -0.00046 0.04868 18 R18 -0.01463 -0.00702 -0.00206 0.05050 19 R19 -0.00158 -0.00512 -0.00005 0.05698 20 R20 0.01873 -0.01024 0.00054 0.06976 21 R21 0.00566 -0.00783 -0.00073 0.07207 22 R22 -0.00151 -0.00564 -0.00153 0.07397 23 R23 0.12655 -0.14832 0.00109 0.07571 24 R24 0.00087 -0.00679 0.00177 0.08124 25 R25 0.00092 -0.01168 -0.00073 0.08379 26 A1 0.01372 0.02795 0.00070 0.08578 27 A2 0.01565 0.01406 0.00369 0.08850 28 A3 -0.02107 -0.01694 0.00317 0.09329 29 A4 -0.02220 -0.01023 0.00151 0.10123 30 A5 -0.01570 -0.03329 -0.00093 0.10956 31 A6 0.01891 -0.03450 -0.00153 0.11346 32 A7 -0.02447 0.00081 0.00014 0.13259 33 A8 0.00661 -0.00146 -0.00034 0.13707 34 A9 0.00845 0.00054 0.00147 0.14824 35 A10 0.00913 -0.00633 0.00191 0.15701 36 A11 0.00614 0.01014 0.00110 0.16007 37 A12 -0.00477 -0.00424 0.00477 0.20411 38 A13 0.02042 0.02115 0.00309 0.21880 39 A14 0.00331 -0.01787 -0.00130 0.24270 40 A15 -0.01402 0.01263 -0.00044 0.24921 41 A16 -0.00784 -0.03083 0.00155 0.25323 42 A17 -0.00364 0.01338 0.00329 0.25765 43 A18 0.00142 -0.00208 -0.00095 0.27878 44 A19 -0.00404 0.02791 0.00138 0.30547 45 A20 -0.01399 -0.01823 0.00075 0.31295 46 A21 -0.00801 -0.03065 0.00932 0.35167 47 A22 0.02254 0.02358 0.00290 0.36939 48 A23 0.00006 -0.02693 -0.00140 0.37148 49 A24 -0.00426 -0.02408 0.00073 0.37227 50 A25 -0.02791 -0.00684 -0.00066 0.37230 51 A26 0.01450 0.03091 0.00040 0.37230 52 A27 0.01372 -0.02652 -0.00030 0.37231 53 A28 0.03266 0.01820 -0.00001 0.37233 54 A29 -0.01748 0.00874 -0.00106 0.37249 55 A30 -0.01699 -0.02894 -0.00119 0.37270 56 A31 -0.00594 -0.00878 -0.00409 0.37546 57 A32 -0.00014 -0.00159 0.00747 0.37673 58 A33 0.00572 0.01024 -0.00204 0.38446 59 A34 0.02116 -0.02157 0.02405 0.43146 60 A35 0.01365 -0.00868 -0.01197 0.50728 61 A36 -0.01124 -0.00155 -0.01107 0.58618 62 A37 -0.00534 0.00858 -0.00265 0.80235 63 A38 0.07895 -0.05093 0.01203 0.97508 64 A39 0.02562 -0.02406 0.000001000.00000 65 A40 -0.08207 -0.02558 0.000001000.00000 66 A41 -0.04022 0.01966 0.000001000.00000 67 A42 -0.00082 -0.00164 0.000001000.00000 68 A43 0.03685 0.02639 0.000001000.00000 69 A44 -0.08413 -0.00042 0.000001000.00000 70 A45 0.02445 -0.02990 0.000001000.00000 71 A46 0.04769 -0.07829 0.000001000.00000 72 A47 0.01323 0.01853 0.000001000.00000 73 A48 0.01537 0.01925 0.000001000.00000 74 A49 -0.02785 0.02431 0.000001000.00000 75 D1 0.04608 0.07713 0.000001000.00000 76 D2 0.04641 0.06848 0.000001000.00000 77 D3 0.04883 0.06295 0.000001000.00000 78 D4 0.03007 -0.01275 0.000001000.00000 79 D5 0.03040 -0.02140 0.000001000.00000 80 D6 0.03282 -0.02692 0.000001000.00000 81 D7 0.01680 0.03225 0.000001000.00000 82 D8 0.01713 0.02360 0.000001000.00000 83 D9 0.01955 0.01807 0.000001000.00000 84 D10 -0.06125 -0.07996 0.000001000.00000 85 D11 -0.07318 -0.09453 0.000001000.00000 86 D12 -0.03650 0.01842 0.000001000.00000 87 D13 -0.04842 0.00385 0.000001000.00000 88 D14 -0.02917 -0.04462 0.000001000.00000 89 D15 -0.04110 -0.05920 0.000001000.00000 90 D16 -0.10330 0.01590 0.000001000.00000 91 D17 -0.11483 0.02325 0.000001000.00000 92 D18 -0.12562 0.01990 0.000001000.00000 93 D19 -0.09555 0.03608 0.000001000.00000 94 D20 -0.10707 0.04343 0.000001000.00000 95 D21 -0.11786 0.04008 0.000001000.00000 96 D22 -0.11810 0.01042 0.000001000.00000 97 D23 -0.12963 0.01778 0.000001000.00000 98 D24 -0.14042 0.01442 0.000001000.00000 99 D25 -0.01284 0.00402 0.000001000.00000 100 D26 -0.00808 -0.03291 0.000001000.00000 101 D27 -0.01249 -0.03874 0.000001000.00000 102 D28 -0.01169 0.00999 0.000001000.00000 103 D29 -0.00692 -0.02694 0.000001000.00000 104 D30 -0.01134 -0.03278 0.000001000.00000 105 D31 -0.01454 0.01305 0.000001000.00000 106 D32 -0.00978 -0.02389 0.000001000.00000 107 D33 -0.01419 -0.02972 0.000001000.00000 108 D34 0.03012 -0.08267 0.000001000.00000 109 D35 0.04707 0.00862 0.000001000.00000 110 D36 0.03549 -0.03827 0.000001000.00000 111 D37 0.01948 -0.05325 0.000001000.00000 112 D38 0.03644 0.03804 0.000001000.00000 113 D39 0.02485 -0.00884 0.000001000.00000 114 D40 0.02428 -0.03972 0.000001000.00000 115 D41 0.04123 0.05157 0.000001000.00000 116 D42 0.02965 0.00469 0.000001000.00000 117 D43 -0.04436 0.09114 0.000001000.00000 118 D44 -0.04766 0.10984 0.000001000.00000 119 D45 -0.05299 0.00730 0.000001000.00000 120 D46 -0.05629 0.02600 0.000001000.00000 121 D47 -0.05462 0.04556 0.000001000.00000 122 D48 -0.05792 0.06427 0.000001000.00000 123 D49 -0.11790 0.02818 0.000001000.00000 124 D50 -0.10960 0.03110 0.000001000.00000 125 D51 -0.12188 0.01984 0.000001000.00000 126 D52 -0.11220 0.00996 0.000001000.00000 127 D53 -0.10390 0.01288 0.000001000.00000 128 D54 -0.11618 0.00161 0.000001000.00000 129 D55 -0.13468 -0.00106 0.000001000.00000 130 D56 -0.12638 0.00186 0.000001000.00000 131 D57 -0.13865 -0.00941 0.000001000.00000 132 D58 0.07514 -0.00338 0.000001000.00000 133 D59 0.08715 0.00678 0.000001000.00000 134 D60 0.07854 -0.01599 0.000001000.00000 135 D61 0.09055 -0.00584 0.000001000.00000 136 D62 0.04644 -0.01859 0.000001000.00000 137 D63 0.02597 -0.02593 0.000001000.00000 138 D64 0.01935 -0.03804 0.000001000.00000 139 D65 0.02372 -0.01221 0.000001000.00000 140 D66 0.03154 -0.12581 0.000001000.00000 141 D67 0.04524 -0.02860 0.000001000.00000 142 D68 0.04961 -0.00277 0.000001000.00000 143 D69 0.05743 -0.11637 0.000001000.00000 144 D70 -0.09623 0.04040 0.000001000.00000 145 D71 -0.11782 0.02913 0.000001000.00000 146 D72 0.06460 -0.00861 0.000001000.00000 147 D73 0.11203 -0.04851 0.000001000.00000 148 D74 0.11169 0.05496 0.000001000.00000 149 D75 0.09213 0.00710 0.000001000.00000 150 D76 0.13956 -0.03280 0.000001000.00000 151 D77 0.13922 0.07067 0.000001000.00000 152 D78 0.08040 -0.01655 0.000001000.00000 153 D79 0.00185 -0.02228 0.000001000.00000 154 D80 0.01067 0.09839 0.000001000.00000 155 D81 -0.00168 0.04168 0.000001000.00000 156 D82 -0.08024 0.03595 0.000001000.00000 157 D83 -0.07141 0.15662 0.000001000.00000 158 D84 0.01131 -0.05633 0.000001000.00000 159 D85 -0.06725 -0.06206 0.000001000.00000 160 D86 -0.05843 0.05862 0.000001000.00000 RFO step: Lambda0=3.900558529D-05 Lambda=-5.89886412D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07162278 RMS(Int)= 0.01015383 Iteration 2 RMS(Cart)= 0.00858269 RMS(Int)= 0.00120023 Iteration 3 RMS(Cart)= 0.00012359 RMS(Int)= 0.00119357 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00119357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82966 -0.00666 0.00000 -0.01622 -0.01601 2.81365 R2 2.60428 0.01275 0.00000 0.05609 0.05650 2.66078 R3 2.08319 0.00076 0.00000 0.00449 0.00449 2.08768 R4 4.08963 0.00150 0.00000 -0.01734 -0.01736 4.07227 R5 2.88032 -0.00203 0.00000 0.00671 0.00677 2.88709 R6 2.12585 -0.00023 0.00000 -0.00028 -0.00028 2.12557 R7 2.12562 -0.00091 0.00000 -0.00093 -0.00093 2.12470 R8 2.81374 0.00001 0.00000 0.00194 0.00177 2.81551 R9 2.12808 0.00054 0.00000 -0.00156 -0.00156 2.12652 R10 2.12287 -0.00209 0.00000 0.00021 0.00021 2.12308 R11 2.67158 -0.02292 0.00000 -0.06673 -0.06679 2.60479 R12 2.08858 -0.00271 0.00000 -0.00540 -0.00540 2.08317 R13 4.10668 0.00140 0.00000 0.01002 0.00976 4.11644 R14 2.66025 -0.00907 0.00000 -0.03097 -0.03059 2.62966 R15 2.08564 -0.00339 0.00000 -0.00786 -0.00786 2.07777 R16 2.07920 0.00014 0.00000 0.00094 0.00094 2.08014 R17 2.64960 0.00539 0.00000 0.01183 0.01213 2.66173 R18 2.81486 0.00210 0.00000 0.00625 0.00612 2.82099 R19 2.29910 0.00972 0.00000 0.01097 0.01097 2.31007 R20 2.66383 0.00155 0.00000 0.00415 0.00449 2.66832 R21 2.80437 0.00267 0.00000 0.00166 0.00155 2.80591 R22 2.30245 0.00612 0.00000 0.00669 0.00669 2.30913 R23 2.66673 -0.00285 0.00000 -0.00742 -0.00822 2.65851 R24 2.06550 -0.00102 0.00000 -0.00475 -0.00475 2.06075 R25 2.06777 -0.00019 0.00000 -0.00023 -0.00023 2.06754 A1 2.11511 -0.00264 0.00000 -0.02350 -0.02470 2.09041 A2 2.02261 -0.00103 0.00000 -0.00924 -0.00838 2.01424 A3 1.64775 0.00352 0.00000 0.01460 0.01452 1.66227 A4 2.08411 0.00380 0.00000 0.02557 0.02563 2.10974 A5 1.67892 -0.00345 0.00000 0.00427 0.00504 1.68396 A6 1.71360 -0.00044 0.00000 -0.00054 -0.00089 1.71271 A7 1.99484 -0.00404 0.00000 -0.00972 -0.01320 1.98165 A8 1.89047 0.00111 0.00000 -0.01987 -0.01881 1.87166 A9 1.90080 0.00098 0.00000 0.01527 0.01634 1.91714 A10 1.89625 0.00107 0.00000 0.00796 0.00810 1.90435 A11 1.91391 0.00185 0.00000 0.01324 0.01483 1.92874 A12 1.86295 -0.00081 0.00000 -0.00738 -0.00786 1.85509 A13 1.96099 0.00296 0.00000 0.02132 0.01665 1.97764 A14 1.90216 -0.00015 0.00000 0.01979 0.01918 1.92134 A15 1.92467 -0.00151 0.00000 -0.01902 -0.01737 1.90730 A16 1.85688 -0.00063 0.00000 0.03672 0.03699 1.89387 A17 1.94549 -0.00081 0.00000 -0.03974 -0.03833 1.90716 A18 1.86967 0.00007 0.00000 -0.01740 -0.01739 1.85228 A19 2.08577 0.00062 0.00000 0.02969 0.02860 2.11437 A20 2.03935 0.00027 0.00000 -0.00052 -0.00111 2.03823 A21 1.63649 0.00001 0.00000 -0.07002 -0.07008 1.56641 A22 2.08291 -0.00118 0.00000 -0.00739 -0.00735 2.07556 A23 1.70686 0.00162 0.00000 0.02914 0.03004 1.73690 A24 1.73127 -0.00090 0.00000 -0.01309 -0.01363 1.71763 A25 2.06390 0.00321 0.00000 0.00758 0.00664 2.07054 A26 2.11009 -0.00247 0.00000 -0.00889 -0.00856 2.10152 A27 2.09584 -0.00067 0.00000 0.00354 0.00399 2.09983 A28 2.05121 -0.00033 0.00000 0.00810 0.00688 2.05809 A29 2.10101 0.00247 0.00000 0.01840 0.01798 2.11898 A30 2.11367 -0.00199 0.00000 -0.01389 -0.01459 2.09908 A31 1.90599 -0.00064 0.00000 -0.00046 -0.00381 1.90217 A32 2.02854 0.00087 0.00000 0.01078 0.00582 2.03436 A33 2.34853 -0.00022 0.00000 -0.00773 -0.01233 2.33620 A34 1.88491 -0.00065 0.00000 -0.00271 -0.00060 1.88431 A35 1.90284 -0.00094 0.00000 -0.00186 -0.00580 1.89704 A36 2.02003 0.00117 0.00000 0.01573 0.01018 2.03020 A37 2.35247 0.00030 0.00000 0.00785 0.00233 2.35480 A38 1.65420 -0.00066 0.00000 -0.00045 -0.00061 1.65360 A39 1.88419 -0.00021 0.00000 -0.00727 -0.00721 1.87698 A40 1.58921 0.00064 0.00000 -0.02483 -0.02471 1.56450 A41 1.86855 0.00204 0.00000 0.00771 0.00842 1.87697 A42 2.13779 -0.00197 0.00000 -0.01416 -0.01454 2.12325 A43 2.18310 -0.00014 0.00000 0.02112 0.02022 2.20332 A44 1.86014 -0.00045 0.00000 -0.03341 -0.03342 1.82672 A45 1.85381 -0.00150 0.00000 0.01014 0.00955 1.86337 A46 1.50935 0.00002 0.00000 -0.01868 -0.01851 1.49084 A47 1.86220 0.00025 0.00000 -0.00221 -0.00137 1.86083 A48 2.08996 -0.00039 0.00000 0.00393 0.00298 2.09294 A49 2.19805 0.00118 0.00000 0.02129 0.02047 2.21853 D1 -0.45259 0.00218 0.00000 -0.10583 -0.10494 -0.55753 D2 1.66385 0.00169 0.00000 -0.11654 -0.11646 1.54739 D3 -2.59953 0.00185 0.00000 -0.12787 -0.12741 -2.72694 D4 3.06043 0.00094 0.00000 -0.09072 -0.09003 2.97039 D5 -1.10632 0.00046 0.00000 -0.10143 -0.10155 -1.20787 D6 0.91349 0.00062 0.00000 -0.11276 -0.11250 0.80099 D7 1.29227 -0.00018 0.00000 -0.09594 -0.09486 1.19741 D8 -2.87448 -0.00066 0.00000 -0.10665 -0.10637 -2.98085 D9 -0.85467 -0.00050 0.00000 -0.11798 -0.11732 -0.97199 D10 0.59050 -0.00020 0.00000 0.01115 0.01131 0.60180 D11 -2.74768 0.00041 0.00000 0.08037 0.08101 -2.66667 D12 -2.93531 0.00002 0.00000 -0.01218 -0.01225 -2.94756 D13 0.00969 0.00062 0.00000 0.05704 0.05746 0.06715 D14 -1.13704 -0.00166 0.00000 -0.00404 -0.00372 -1.14076 D15 1.80797 -0.00105 0.00000 0.06518 0.06598 1.87395 D16 -2.92442 -0.00081 0.00000 -0.00554 -0.00451 -2.92892 D17 -0.94346 -0.00140 0.00000 -0.01839 -0.01669 -0.96016 D18 1.26398 -0.00036 0.00000 -0.00053 0.00025 1.26423 D19 -0.79409 -0.00342 0.00000 -0.02621 -0.02622 -0.82031 D20 1.18687 -0.00401 0.00000 -0.03907 -0.03841 1.14846 D21 -2.88887 -0.00297 0.00000 -0.02120 -0.02147 -2.91034 D22 1.31730 -0.00039 0.00000 0.00107 0.00127 1.31857 D23 -2.98493 -0.00098 0.00000 -0.01179 -0.01092 -2.99585 D24 -0.77749 0.00006 0.00000 0.00608 0.00602 -0.77146 D25 -0.15801 0.00054 0.00000 0.16582 0.16567 0.00766 D26 1.89550 0.00145 0.00000 0.23693 0.23642 2.13192 D27 -2.33996 0.00056 0.00000 0.21657 0.21648 -2.12348 D28 -2.27126 0.00102 0.00000 0.19197 0.19253 -2.07873 D29 -0.21775 0.00193 0.00000 0.26308 0.26328 0.04553 D30 1.82998 0.00104 0.00000 0.24273 0.24334 2.07332 D31 1.98181 0.00037 0.00000 0.18899 0.18896 2.17077 D32 -2.24786 0.00127 0.00000 0.26010 0.25971 -1.98815 D33 -0.20013 0.00039 0.00000 0.23974 0.23977 0.03963 D34 0.65990 0.00215 0.00000 -0.12246 -0.12345 0.53645 D35 -2.89076 0.00111 0.00000 -0.06813 -0.06849 -2.95924 D36 -1.10556 0.00014 0.00000 -0.12035 -0.12050 -1.22606 D37 -1.42030 0.00106 0.00000 -0.18203 -0.18281 -1.60312 D38 1.31223 0.00002 0.00000 -0.12770 -0.12785 1.18438 D39 3.09743 -0.00095 0.00000 -0.17992 -0.17986 2.91757 D40 2.83038 0.00177 0.00000 -0.16190 -0.16271 2.66767 D41 -0.72028 0.00073 0.00000 -0.10756 -0.10775 -0.82803 D42 1.06492 -0.00023 0.00000 -0.15979 -0.15976 0.90516 D43 -0.57141 -0.00052 0.00000 0.02804 0.02794 -0.54347 D44 2.74497 -0.00094 0.00000 0.01323 0.01353 2.75850 D45 2.98947 0.00019 0.00000 -0.02955 -0.02988 2.95959 D46 0.02267 -0.00023 0.00000 -0.04437 -0.04429 -0.02162 D47 1.15361 0.00060 0.00000 -0.02993 -0.03003 1.12358 D48 -1.81319 0.00017 0.00000 -0.04474 -0.04444 -1.85763 D49 -3.08974 0.00078 0.00000 0.01820 0.01680 -3.07294 D50 1.27938 -0.00112 0.00000 0.01160 0.00949 1.28887 D51 -0.94779 -0.00118 0.00000 0.00116 -0.00038 -0.94817 D52 1.09072 -0.00011 0.00000 -0.00286 -0.00245 1.08828 D53 -0.82334 -0.00201 0.00000 -0.00946 -0.00976 -0.83310 D54 -3.05051 -0.00208 0.00000 -0.01991 -0.01963 -3.07014 D55 -1.03067 0.00091 0.00000 0.00029 0.00074 -1.02993 D56 -2.94473 -0.00099 0.00000 -0.00631 -0.00658 -2.95130 D57 1.11129 -0.00105 0.00000 -0.01676 -0.01645 1.09484 D58 -0.07001 0.00089 0.00000 0.03004 0.03021 -0.03980 D59 -3.01352 -0.00026 0.00000 -0.04357 -0.04251 -3.05602 D60 2.89826 0.00112 0.00000 0.04344 0.04331 2.94157 D61 -0.04524 -0.00003 0.00000 -0.03017 -0.02941 -0.07465 D62 0.00898 -0.00035 0.00000 0.06716 0.06730 0.07628 D63 3.13572 0.00066 0.00000 0.21394 0.21545 -2.93202 D64 1.95499 0.00014 0.00000 -0.02955 -0.02974 1.92525 D65 -0.02023 0.00193 0.00000 -0.02493 -0.02509 -0.04532 D66 -2.66092 -0.00025 0.00000 -0.07081 -0.07087 -2.73179 D67 -1.16790 -0.00114 0.00000 -0.21459 -0.21404 -1.38194 D68 3.14007 0.00065 0.00000 -0.20997 -0.20940 2.93067 D69 0.49937 -0.00153 0.00000 -0.25586 -0.25517 0.24420 D70 0.00518 -0.00133 0.00000 -0.08298 -0.08280 -0.07762 D71 3.03254 0.00246 0.00000 0.07464 0.07507 3.10762 D72 -1.94552 0.00256 0.00000 0.07361 0.07346 -1.87206 D73 -0.01795 0.00252 0.00000 0.06727 0.06727 0.04932 D74 2.69166 0.00248 0.00000 0.10539 0.10491 2.79657 D75 1.34125 -0.00231 0.00000 -0.12722 -0.12697 1.21428 D76 -3.01437 -0.00235 0.00000 -0.13356 -0.13317 3.13565 D77 -0.30476 -0.00240 0.00000 -0.09544 -0.09552 -0.40028 D78 -0.19396 -0.00155 0.00000 0.00896 0.00907 -0.18489 D79 1.78558 -0.00263 0.00000 -0.02538 -0.02519 1.76039 D80 -1.89698 -0.00089 0.00000 0.01705 0.01767 -1.87931 D81 -1.95700 -0.00154 0.00000 0.00919 0.00922 -1.94777 D82 0.02254 -0.00262 0.00000 -0.02515 -0.02503 -0.00249 D83 2.62317 -0.00088 0.00000 0.01728 0.01782 2.64099 D84 1.63082 -0.00094 0.00000 -0.01896 -0.01948 1.61134 D85 -2.67283 -0.00202 0.00000 -0.05330 -0.05374 -2.72656 D86 -0.07220 -0.00028 0.00000 -0.01087 -0.01088 -0.08308 Item Value Threshold Converged? Maximum Force 0.022920 0.000450 NO RMS Force 0.002894 0.000300 NO Maximum Displacement 0.362990 0.001800 NO RMS Displacement 0.075913 0.001200 NO Predicted change in Energy=-5.036324D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.574294 -0.568535 -1.455752 2 6 0 -3.236025 -1.203376 -1.607077 3 6 0 -2.078173 -0.287274 -1.214335 4 6 0 -2.521608 1.056495 -0.748004 5 6 0 -3.729612 1.225510 -0.106025 6 6 0 -4.785788 0.383222 -0.439895 7 1 0 -1.467101 -0.764729 -0.398893 8 1 0 -3.223454 -2.115518 -0.949032 9 1 0 -3.105887 -1.572982 -2.660926 10 1 0 -5.419139 -1.135100 -1.886703 11 1 0 -1.738099 1.821254 -0.619656 12 1 0 -3.899331 2.099237 0.539515 13 1 0 -5.783557 0.544934 -0.004022 14 1 0 -1.387115 -0.165866 -2.091785 15 6 0 -5.430039 1.812478 -2.904694 16 8 0 -4.912545 3.052545 -2.482341 17 6 0 -3.504335 2.951584 -2.459062 18 6 0 -3.122064 1.553640 -2.782065 19 6 0 -4.304579 0.844220 -3.060496 20 1 0 -2.120791 1.300495 -3.132162 21 1 0 -4.415758 -0.019772 -3.722462 22 8 0 -6.616145 1.786980 -3.199406 23 8 0 -2.893717 3.962756 -2.146304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488921 0.000000 3 C 2.523492 1.527780 0.000000 4 C 2.712038 2.520995 1.489905 0.000000 5 C 2.398718 2.897632 2.498823 1.378396 0.000000 6 C 1.408026 2.506267 2.894910 2.382171 1.391555 7 H 3.287870 2.186598 1.125308 2.133242 3.027504 8 H 2.115346 1.124804 2.173599 3.254945 3.482718 9 H 2.148855 1.124341 2.191316 3.303756 3.840327 10 H 1.104753 2.202008 3.511829 3.807284 3.405554 11 H 3.801861 3.516699 2.217021 1.102368 2.141226 12 H 3.399069 3.994382 3.476786 2.154793 1.099511 13 H 2.193091 3.480847 3.985888 3.384600 2.166167 14 H 3.274873 2.174820 1.123486 2.141725 3.371418 15 C 2.915640 3.948783 4.301312 3.698891 3.326940 16 O 3.778957 4.657217 4.560252 3.564929 3.222462 17 C 3.813487 4.249890 3.751464 2.735842 2.926920 18 C 2.893390 2.999121 2.633715 2.178326 2.763688 19 C 2.154953 2.728898 3.105716 2.927741 3.033952 20 H 3.510456 3.136719 2.490159 2.429897 3.428036 21 H 2.337574 2.695839 3.438978 3.686944 3.885890 22 O 3.571826 4.785704 5.369938 4.827859 4.268059 23 O 4.881987 5.205465 4.426786 3.246546 3.514822 6 7 8 9 10 6 C 0.000000 7 H 3.511860 0.000000 8 H 2.990621 2.282994 0.000000 9 H 3.403202 2.907866 1.799652 0.000000 10 H 2.190819 4.239028 2.580984 2.478366 0.000000 11 H 3.374708 2.609498 4.220538 4.190282 4.888301 12 H 2.165585 3.872809 4.520701 4.935339 4.319408 13 H 1.100763 4.528017 3.811191 4.326041 2.549471 14 H 3.818536 1.797475 2.911902 2.293050 4.151951 15 C 2.921141 5.350319 4.911495 4.113690 3.118436 16 O 3.363471 5.548280 5.649154 4.969045 4.260023 17 C 3.509365 4.712282 5.294772 4.546560 4.549182 18 C 3.102195 3.713926 4.102805 3.129010 3.647952 19 C 2.704002 4.210003 3.793041 2.727524 2.556901 20 H 3.897679 3.487581 4.201318 3.073980 4.285137 21 H 3.327849 4.505070 3.675004 2.292397 2.370811 22 O 3.596616 6.392711 5.639506 4.888888 3.419733 23 O 4.393726 5.238110 6.203838 5.563654 5.695023 11 12 13 14 15 11 H 0.000000 12 H 2.468172 0.000000 13 H 4.286458 2.502318 0.000000 14 H 2.497798 4.285517 4.918607 0.000000 15 C 4.341877 3.779930 3.185206 4.573828 0.000000 16 O 3.881079 3.326711 3.631644 4.789505 1.408528 17 C 2.789381 3.142289 4.124807 3.786292 2.281335 18 C 2.581277 3.454665 3.977254 2.538353 2.325679 19 C 3.674114 3.833976 3.408662 3.235780 1.492802 20 H 2.594288 4.157211 4.875653 1.941876 3.356336 21 H 4.492955 4.787624 4.002070 3.442838 2.248255 22 O 5.518299 4.632291 3.527940 5.690623 1.222437 23 O 2.872654 3.420173 4.962061 4.395263 3.410540 16 17 18 19 20 16 O 0.000000 17 C 1.412016 0.000000 18 C 2.354224 1.484826 0.000000 19 C 2.362326 2.333045 1.406820 0.000000 20 H 3.359440 2.256846 1.090504 2.232097 0.000000 21 H 3.350198 3.354971 2.243573 1.094094 2.712643 22 O 2.240110 3.404082 3.526645 2.500286 4.522101 23 O 2.239881 1.221941 2.502033 3.542816 2.942271 21 22 23 21 H 0.000000 22 O 2.894761 0.000000 23 O 4.545482 4.438411 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 -1.369417 1.397971 0.193769 2 6 0 -2.397931 0.684029 -0.612044 3 6 0 -2.321694 -0.836900 -0.489263 4 6 0 -1.238182 -1.301268 0.421879 5 6 0 -0.840333 -0.542127 1.501415 6 6 0 -0.925126 0.843799 1.409513 7 1 0 -3.301875 -1.244025 -0.115351 8 1 0 -3.404805 1.032573 -0.251621 9 1 0 -2.323174 0.996479 -1.689508 10 1 0 -1.284371 2.482321 0.000302 11 1 0 -1.014188 -2.380631 0.417659 12 1 0 -0.326346 -1.011413 2.352597 13 1 0 -0.540354 1.478342 2.222523 14 1 0 -2.166383 -1.284007 -1.508181 15 6 0 1.505797 1.102613 -0.189454 16 8 0 2.107823 -0.078804 0.285698 17 6 0 1.407598 -1.175426 -0.262841 18 6 0 0.248701 -0.661502 -1.035853 19 6 0 0.302956 0.743747 -0.997442 20 1 0 -0.246027 -1.267031 -1.795970 21 1 0 -0.074937 1.439858 -1.752206 22 8 0 2.118497 2.143122 0.001051 23 8 0 1.829710 -2.285828 0.023461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2490059 0.8596199 0.6548768 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7762602358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 -0.017661 0.001555 0.005940 Ang= -2.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.473286721373E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005107735 0.009898993 0.013125276 2 6 0.002653965 0.001682727 0.001444198 3 6 -0.000694671 -0.003799027 -0.000807317 4 6 0.014290447 -0.001803969 -0.004446707 5 6 -0.005305890 0.002893427 0.006929682 6 6 -0.004729595 -0.016893168 -0.012459724 7 1 -0.001952331 -0.000291033 0.000428176 8 1 0.000438202 -0.000575332 0.000665886 9 1 0.000958259 0.001277576 0.001142800 10 1 0.000203151 0.002046819 0.002656923 11 1 0.002098849 -0.000401882 -0.001189683 12 1 -0.000784335 0.000945470 0.001518086 13 1 -0.000332163 0.000193514 -0.003020228 14 1 0.002541437 -0.002834486 0.001489082 15 6 -0.000526040 0.002307722 -0.011678138 16 8 -0.000445622 0.000876555 -0.001427118 17 6 -0.001504227 0.000290648 0.006717661 18 6 -0.004998177 0.002707107 -0.003056897 19 6 0.000726468 -0.000018268 0.001489338 20 1 0.000365209 0.002721998 -0.002822214 21 1 0.001042803 0.001263696 -0.001252109 22 8 0.002987254 -0.000782128 0.007313082 23 8 -0.001925260 -0.001706958 -0.002760056 ------------------------------------------------------------------- Cartesian Forces: Max 0.016893168 RMS 0.004644624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018288268 RMS 0.002503234 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 13 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 --- -0.10694 -0.00134 0.00279 0.00996 0.01304 Eigenvalues --- 0.01503 0.01871 0.02035 0.02133 0.02506 Eigenvalues --- 0.03202 0.03315 0.03477 0.03557 0.03693 Eigenvalues --- 0.03996 0.04780 0.04955 0.05470 0.07080 Eigenvalues --- 0.07241 0.07528 0.07715 0.08014 0.08481 Eigenvalues --- 0.08561 0.08714 0.09278 0.10249 0.11022 Eigenvalues --- 0.11088 0.13068 0.13650 0.14843 0.15829 Eigenvalues --- 0.16074 0.20563 0.21799 0.24267 0.24815 Eigenvalues --- 0.25283 0.25737 0.27877 0.30636 0.31259 Eigenvalues --- 0.35244 0.36943 0.37145 0.37226 0.37230 Eigenvalues --- 0.37230 0.37231 0.37236 0.37250 0.37271 Eigenvalues --- 0.37554 0.37701 0.38438 0.44163 0.50696 Eigenvalues --- 0.58814 0.80237 0.977391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 D83 R23 R2 1 0.59354 0.59185 0.15625 -0.14851 -0.14238 R11 D69 D66 R14 D44 1 -0.14053 -0.12731 -0.12718 0.12249 0.10915 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03322 -0.04579 0.00651 -0.10694 2 R2 0.14680 -0.14238 0.00209 -0.00134 3 R3 0.00206 -0.00519 -0.00322 0.00279 4 R4 -0.47988 0.59354 0.00176 0.00996 5 R5 -0.00218 -0.01225 0.00292 0.01304 6 R6 0.00325 0.00140 -0.00021 0.01503 7 R7 0.00323 0.00129 0.00026 0.01871 8 R8 0.03332 -0.02166 0.00250 0.02035 9 R9 0.00328 -0.00018 -0.00152 0.02133 10 R10 0.00317 0.00530 0.00249 0.02506 11 R11 0.07347 -0.14053 0.00183 0.03202 12 R12 0.00192 -0.00091 -0.00042 0.03315 13 R13 -0.43657 0.59185 -0.00105 0.03477 14 R14 -0.11927 0.12249 0.00112 0.03557 15 R15 0.00175 0.00045 0.00195 0.03693 16 R16 0.00183 -0.00243 -0.00343 0.03996 17 R17 0.00073 -0.00795 -0.00048 0.04780 18 R18 -0.01475 -0.00662 -0.00126 0.04955 19 R19 -0.00213 -0.00447 0.00021 0.05470 20 R20 0.01759 -0.01097 -0.00061 0.07080 21 R21 0.00397 -0.00600 0.00168 0.07241 22 R22 -0.00216 -0.00504 0.00056 0.07528 23 R23 0.12623 -0.14851 -0.00206 0.07715 24 R24 0.00122 -0.00640 0.00447 0.08014 25 R25 0.00143 -0.01162 -0.00129 0.08481 26 A1 0.01567 0.02774 -0.00176 0.08561 27 A2 0.01562 0.01463 0.00216 0.08714 28 A3 -0.02521 -0.02125 -0.00023 0.09278 29 A4 -0.02095 -0.00911 0.00369 0.10249 30 A5 -0.01697 -0.02956 0.00409 0.11022 31 A6 0.01659 -0.03306 0.00220 0.11088 32 A7 -0.02531 0.00362 0.00853 0.13068 33 A8 0.00662 -0.00453 0.00213 0.13650 34 A9 0.00908 0.00140 -0.00286 0.14843 35 A10 0.00898 -0.00848 0.00050 0.15829 36 A11 0.00761 0.01092 0.00178 0.16074 37 A12 -0.00583 -0.00409 0.00474 0.20563 38 A13 0.02451 0.01773 0.00134 0.21799 39 A14 0.00146 -0.01661 0.00218 0.24267 40 A15 -0.01419 0.01415 -0.00094 0.24815 41 A16 -0.00944 -0.02707 0.00023 0.25283 42 A17 -0.00467 0.01401 -0.00256 0.25737 43 A18 0.00087 -0.00361 -0.00037 0.27877 44 A19 -0.00270 0.02638 0.00518 0.30636 45 A20 -0.01497 -0.02076 -0.00010 0.31259 46 A21 -0.01017 -0.03583 -0.00467 0.35244 47 A22 0.02410 0.02307 -0.00218 0.36943 48 A23 -0.00244 -0.02143 0.00092 0.37145 49 A24 -0.00797 -0.02589 -0.00035 0.37226 50 A25 -0.02851 -0.00734 -0.00030 0.37230 51 A26 0.01463 0.03176 0.00014 0.37230 52 A27 0.01385 -0.02666 0.00069 0.37231 53 A28 0.03375 0.01922 0.00155 0.37236 54 A29 -0.01727 0.01071 0.00087 0.37250 55 A30 -0.01777 -0.03062 -0.00057 0.37271 56 A31 -0.00738 -0.00779 0.00099 0.37554 57 A32 0.00061 -0.00022 -0.00499 0.37701 58 A33 0.00930 0.00806 -0.00070 0.38438 59 A34 0.01912 -0.02135 -0.02386 0.44163 60 A35 0.01074 -0.00694 0.00446 0.50696 61 A36 -0.01006 -0.00051 0.00167 0.58814 62 A37 0.00030 0.00768 0.00126 0.80237 63 A38 0.07640 -0.04862 -0.00439 0.97739 64 A39 0.02577 -0.02562 0.000001000.00000 65 A40 -0.08611 -0.02636 0.000001000.00000 66 A41 -0.04195 0.02012 0.000001000.00000 67 A42 0.00087 -0.00551 0.000001000.00000 68 A43 0.04030 0.02634 0.000001000.00000 69 A44 -0.08616 -0.00433 0.000001000.00000 70 A45 0.02475 -0.02768 0.000001000.00000 71 A46 0.04222 -0.07723 0.000001000.00000 72 A47 0.01254 0.01840 0.000001000.00000 73 A48 0.01655 0.01553 0.000001000.00000 74 A49 -0.02492 0.02344 0.000001000.00000 75 D1 0.05172 0.07143 0.000001000.00000 76 D2 0.05190 0.05990 0.000001000.00000 77 D3 0.05327 0.05332 0.000001000.00000 78 D4 0.02883 -0.01537 0.000001000.00000 79 D5 0.02901 -0.02690 0.000001000.00000 80 D6 0.03038 -0.03347 0.000001000.00000 81 D7 0.01991 0.02968 0.000001000.00000 82 D8 0.02009 0.01815 0.000001000.00000 83 D9 0.02146 0.01157 0.000001000.00000 84 D10 -0.06410 -0.08226 0.000001000.00000 85 D11 -0.07688 -0.09072 0.000001000.00000 86 D12 -0.03118 0.01527 0.000001000.00000 87 D13 -0.04395 0.00682 0.000001000.00000 88 D14 -0.02773 -0.04557 0.000001000.00000 89 D15 -0.04050 -0.05402 0.000001000.00000 90 D16 -0.10587 0.01351 0.000001000.00000 91 D17 -0.11927 0.02090 0.000001000.00000 92 D18 -0.12886 0.01741 0.000001000.00000 93 D19 -0.09754 0.03271 0.000001000.00000 94 D20 -0.11094 0.04010 0.000001000.00000 95 D21 -0.12054 0.03661 0.000001000.00000 96 D22 -0.11959 0.00865 0.000001000.00000 97 D23 -0.13299 0.01604 0.000001000.00000 98 D24 -0.14258 0.01255 0.000001000.00000 99 D25 -0.01427 0.01297 0.000001000.00000 100 D26 -0.00834 -0.02183 0.000001000.00000 101 D27 -0.01468 -0.02745 0.000001000.00000 102 D28 -0.01259 0.02230 0.000001000.00000 103 D29 -0.00666 -0.01251 0.000001000.00000 104 D30 -0.01300 -0.01813 0.000001000.00000 105 D31 -0.01519 0.02600 0.000001000.00000 106 D32 -0.00926 -0.00880 0.000001000.00000 107 D33 -0.01561 -0.01442 0.000001000.00000 108 D34 0.02364 -0.09089 0.000001000.00000 109 D35 0.04838 0.00232 0.000001000.00000 110 D36 0.03306 -0.04668 0.000001000.00000 111 D37 0.01213 -0.06193 0.000001000.00000 112 D38 0.03687 0.03128 0.000001000.00000 113 D39 0.02156 -0.01772 0.000001000.00000 114 D40 0.01875 -0.05039 0.000001000.00000 115 D41 0.04349 0.04281 0.000001000.00000 116 D42 0.02817 -0.00618 0.000001000.00000 117 D43 -0.03808 0.09081 0.000001000.00000 118 D44 -0.03914 0.10915 0.000001000.00000 119 D45 -0.05549 0.00426 0.000001000.00000 120 D46 -0.05655 0.02260 0.000001000.00000 121 D47 -0.05233 0.04078 0.000001000.00000 122 D48 -0.05338 0.05912 0.000001000.00000 123 D49 -0.12213 0.02766 0.000001000.00000 124 D50 -0.11061 0.02922 0.000001000.00000 125 D51 -0.12597 0.01752 0.000001000.00000 126 D52 -0.11717 0.00984 0.000001000.00000 127 D53 -0.10564 0.01141 0.000001000.00000 128 D54 -0.12101 -0.00030 0.000001000.00000 129 D55 -0.13953 -0.00107 0.000001000.00000 130 D56 -0.12801 0.00049 0.000001000.00000 131 D57 -0.14337 -0.01122 0.000001000.00000 132 D58 0.07307 0.00290 0.000001000.00000 133 D59 0.08571 0.00818 0.000001000.00000 134 D60 0.07420 -0.00989 0.000001000.00000 135 D61 0.08684 -0.00461 0.000001000.00000 136 D62 0.05126 -0.01691 0.000001000.00000 137 D63 0.03441 -0.01785 0.000001000.00000 138 D64 0.01450 -0.03724 0.000001000.00000 139 D65 0.01905 -0.01187 0.000001000.00000 140 D66 0.01874 -0.12718 0.000001000.00000 141 D67 0.03407 -0.03738 0.000001000.00000 142 D68 0.03861 -0.01200 0.000001000.00000 143 D69 0.03830 -0.12731 0.000001000.00000 144 D70 -0.10023 0.03740 0.000001000.00000 145 D71 -0.11891 0.03275 0.000001000.00000 146 D72 0.06388 -0.00239 0.000001000.00000 147 D73 0.11089 -0.04350 0.000001000.00000 148 D74 0.11796 0.05949 0.000001000.00000 149 D75 0.08725 0.00306 0.000001000.00000 150 D76 0.13426 -0.03805 0.000001000.00000 151 D77 0.14133 0.06494 0.000001000.00000 152 D78 0.08320 -0.01456 0.000001000.00000 153 D79 0.00199 -0.02351 0.000001000.00000 154 D80 0.01777 0.09985 0.000001000.00000 155 D81 0.00409 0.04184 0.000001000.00000 156 D82 -0.07713 0.03289 0.000001000.00000 157 D83 -0.06134 0.15625 0.000001000.00000 158 D84 0.00942 -0.05788 0.000001000.00000 159 D85 -0.07179 -0.06682 0.000001000.00000 160 D86 -0.05601 0.05654 0.000001000.00000 RFO step: Lambda0=3.952462943D-04 Lambda=-6.67728606D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12846788 RMS(Int)= 0.00951798 Iteration 2 RMS(Cart)= 0.01262036 RMS(Int)= 0.00280611 Iteration 3 RMS(Cart)= 0.00012214 RMS(Int)= 0.00280497 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00280497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81365 0.00413 0.00000 0.01323 0.01267 2.82633 R2 2.66078 -0.01829 0.00000 -0.04228 -0.04090 2.61989 R3 2.08768 -0.00224 0.00000 -0.00648 -0.00648 2.08120 R4 4.07227 0.00449 0.00000 -0.00275 -0.00278 4.06949 R5 2.88709 -0.00234 0.00000 -0.02000 -0.02012 2.86697 R6 2.12557 0.00086 0.00000 0.00297 0.00297 2.12854 R7 2.12470 -0.00138 0.00000 -0.00611 -0.00611 2.11859 R8 2.81551 0.00215 0.00000 0.01987 0.02033 2.83584 R9 2.12652 -0.00063 0.00000 -0.00354 -0.00354 2.12298 R10 2.12308 0.00009 0.00000 -0.00012 -0.00012 2.12296 R11 2.60479 0.01191 0.00000 0.05755 0.05762 2.66241 R12 2.08317 0.00107 0.00000 0.00412 0.00412 2.08729 R13 4.11644 0.00629 0.00000 -0.01667 -0.01744 4.09900 R14 2.62966 0.00583 0.00000 0.00947 0.01099 2.64065 R15 2.07777 0.00176 0.00000 0.00453 0.00453 2.08230 R16 2.08014 -0.00087 0.00000 -0.00199 -0.00199 2.07815 R17 2.66173 -0.00055 0.00000 -0.00034 0.00032 2.66205 R18 2.82099 -0.00054 0.00000 -0.00759 -0.00797 2.81301 R19 2.31007 -0.00465 0.00000 -0.00640 -0.00640 2.30367 R20 2.66832 -0.00064 0.00000 -0.00931 -0.00848 2.65984 R21 2.80591 0.00088 0.00000 0.01530 0.01517 2.82108 R22 2.30913 -0.00308 0.00000 -0.00327 -0.00327 2.30587 R23 2.65851 -0.00153 0.00000 0.01427 0.01187 2.67038 R24 2.06075 0.00061 0.00000 0.00654 0.00654 2.06729 R25 2.06754 -0.00035 0.00000 0.00024 0.00024 2.06778 A1 2.09041 0.00107 0.00000 0.00231 0.00378 2.09419 A2 2.01424 0.00102 0.00000 0.01707 0.01702 2.03126 A3 1.66227 0.00203 0.00000 -0.05237 -0.05487 1.60740 A4 2.10974 -0.00255 0.00000 -0.02445 -0.02536 2.08438 A5 1.68396 -0.00048 0.00000 0.04645 0.04341 1.72737 A6 1.71271 -0.00024 0.00000 0.01667 0.02171 1.73442 A7 1.98165 0.00364 0.00000 0.01172 0.01042 1.99206 A8 1.87166 -0.00198 0.00000 -0.01470 -0.01420 1.85747 A9 1.91714 0.00066 0.00000 0.03183 0.03213 1.94927 A10 1.90435 -0.00001 0.00000 -0.01529 -0.01311 1.89123 A11 1.92874 -0.00325 0.00000 -0.00689 -0.00888 1.91986 A12 1.85509 0.00082 0.00000 -0.00881 -0.00898 1.84611 A13 1.97764 -0.00278 0.00000 0.00199 0.00193 1.97957 A14 1.92134 0.00038 0.00000 -0.01315 -0.01101 1.91033 A15 1.90730 0.00030 0.00000 -0.00395 -0.00637 1.90094 A16 1.89387 0.00111 0.00000 0.00164 0.00151 1.89538 A17 1.90716 0.00210 0.00000 0.03008 0.03020 1.93736 A18 1.85228 -0.00097 0.00000 -0.01761 -0.01774 1.83454 A19 2.11437 -0.00305 0.00000 -0.03040 -0.02892 2.08545 A20 2.03823 0.00068 0.00000 0.00014 -0.00035 2.03788 A21 1.56641 0.00591 0.00000 0.07486 0.07202 1.63843 A22 2.07556 0.00208 0.00000 0.02772 0.02727 2.10283 A23 1.73690 -0.00502 0.00000 -0.03987 -0.04234 1.69455 A24 1.71763 -0.00001 0.00000 -0.02858 -0.02369 1.69394 A25 2.07054 -0.00159 0.00000 -0.00402 -0.00608 2.06447 A26 2.10152 0.00141 0.00000 0.00653 0.00743 2.10895 A27 2.09983 0.00010 0.00000 0.00121 0.00184 2.10167 A28 2.05809 0.00147 0.00000 0.01004 0.00900 2.06710 A29 2.11898 -0.00250 0.00000 -0.01096 -0.01112 2.10787 A30 2.09908 0.00101 0.00000 0.00713 0.00682 2.10590 A31 1.90217 0.00034 0.00000 0.00190 0.00003 1.90221 A32 2.03436 -0.00171 0.00000 -0.00550 -0.00471 2.02965 A33 2.33620 0.00177 0.00000 0.00977 0.01004 2.34624 A34 1.88431 -0.00053 0.00000 0.00074 0.00079 1.88510 A35 1.89704 0.00034 0.00000 0.00741 0.00637 1.90341 A36 2.03020 -0.00086 0.00000 0.00270 0.00303 2.03323 A37 2.35480 0.00059 0.00000 -0.00932 -0.00879 2.34601 A38 1.65360 0.00154 0.00000 0.06944 0.07622 1.72982 A39 1.87698 -0.00094 0.00000 0.00405 -0.00843 1.86855 A40 1.56450 0.00011 0.00000 -0.04715 -0.04211 1.52239 A41 1.87697 -0.00054 0.00000 -0.01331 -0.01461 1.86236 A42 2.12325 0.00052 0.00000 -0.02412 -0.02398 2.09926 A43 2.20332 -0.00020 0.00000 0.02906 0.03089 2.23421 A44 1.82672 -0.00188 0.00000 -0.10616 -0.10092 1.72580 A45 1.86337 0.00157 0.00000 0.03726 0.02473 1.88810 A46 1.49084 0.00107 0.00000 0.03488 0.03980 1.53064 A47 1.86083 0.00040 0.00000 0.00474 0.00567 1.86649 A48 2.09294 0.00025 0.00000 0.00145 0.00105 2.09399 A49 2.21853 -0.00118 0.00000 0.00522 0.00505 2.22358 D1 -0.55753 -0.00241 0.00000 -0.00092 -0.00191 -0.55944 D2 1.54739 -0.00153 0.00000 -0.02298 -0.02171 1.52567 D3 -2.72694 -0.00131 0.00000 -0.02509 -0.02388 -2.75082 D4 2.97039 -0.00059 0.00000 0.01810 0.01592 2.98631 D5 -1.20787 0.00029 0.00000 -0.00396 -0.00389 -1.21176 D6 0.80099 0.00051 0.00000 -0.00607 -0.00606 0.79493 D7 1.19741 -0.00154 0.00000 0.02249 0.01662 1.21403 D8 -2.98085 -0.00066 0.00000 0.00043 -0.00319 -2.98404 D9 -0.97199 -0.00044 0.00000 -0.00168 -0.00536 -0.97735 D10 0.60180 0.00042 0.00000 -0.02384 -0.02317 0.57863 D11 -2.66667 0.00031 0.00000 0.03250 0.03102 -2.63565 D12 -2.94756 -0.00064 0.00000 -0.03422 -0.03180 -2.97936 D13 0.06715 -0.00075 0.00000 0.02212 0.02239 0.08955 D14 -1.14076 -0.00190 0.00000 0.00915 0.01431 -1.12645 D15 1.87395 -0.00201 0.00000 0.06550 0.06851 1.94246 D16 -2.92892 0.00093 0.00000 -0.18697 -0.18609 -3.11502 D17 -0.96016 0.00120 0.00000 -0.21273 -0.21391 -1.17407 D18 1.26423 0.00050 0.00000 -0.19131 -0.19027 1.07396 D19 -0.82031 0.00231 0.00000 -0.18630 -0.18624 -1.00655 D20 1.14846 0.00258 0.00000 -0.21206 -0.21406 0.93440 D21 -2.91034 0.00189 0.00000 -0.19064 -0.19042 -3.10076 D22 1.31857 -0.00050 0.00000 -0.19660 -0.19551 1.12306 D23 -2.99585 -0.00023 0.00000 -0.22236 -0.22333 3.06401 D24 -0.77146 -0.00093 0.00000 -0.20094 -0.19969 -0.97115 D25 0.00766 -0.00091 0.00000 -0.00637 -0.00626 0.00140 D26 2.13192 -0.00113 0.00000 -0.01249 -0.01100 2.12092 D27 -2.12348 -0.00192 0.00000 -0.04353 -0.04191 -2.16539 D28 -2.07873 -0.00074 0.00000 0.01535 0.01416 -2.06457 D29 0.04553 -0.00096 0.00000 0.00923 0.00942 0.05495 D30 2.07332 -0.00175 0.00000 -0.02181 -0.02149 2.05183 D31 2.17077 0.00014 0.00000 0.03902 0.03742 2.20819 D32 -1.98815 -0.00008 0.00000 0.03290 0.03268 -1.95547 D33 0.03963 -0.00087 0.00000 0.00186 0.00177 0.04141 D34 0.53645 -0.00006 0.00000 0.01463 0.01553 0.55197 D35 -2.95924 -0.00052 0.00000 0.01269 0.01528 -2.94397 D36 -1.22606 0.00254 0.00000 0.01884 0.02580 -1.20026 D37 -1.60312 0.00052 0.00000 0.02892 0.02722 -1.57590 D38 1.18438 0.00006 0.00000 0.02699 0.02697 1.21134 D39 2.91757 0.00312 0.00000 0.03314 0.03748 2.95505 D40 2.66767 -0.00006 0.00000 0.03282 0.03117 2.69883 D41 -0.82803 -0.00051 0.00000 0.03088 0.03092 -0.79711 D42 0.90516 0.00255 0.00000 0.03703 0.04144 0.94660 D43 -0.54347 -0.00182 0.00000 -0.03886 -0.03927 -0.58275 D44 2.75850 -0.00127 0.00000 -0.06523 -0.06376 2.69474 D45 2.95959 -0.00105 0.00000 -0.03112 -0.03301 2.92658 D46 -0.02162 -0.00050 0.00000 -0.05748 -0.05750 -0.07912 D47 1.12358 0.00139 0.00000 0.01849 0.01360 1.13719 D48 -1.85763 0.00194 0.00000 -0.00787 -0.01089 -1.86851 D49 -3.07294 -0.00312 0.00000 -0.22294 -0.22201 2.98823 D50 1.28887 -0.00292 0.00000 -0.23503 -0.23300 1.05587 D51 -0.94817 -0.00252 0.00000 -0.24854 -0.24836 -1.19653 D52 1.08828 -0.00067 0.00000 -0.20260 -0.20091 0.88737 D53 -0.83310 -0.00047 0.00000 -0.21468 -0.21190 -1.04500 D54 -3.07014 -0.00007 0.00000 -0.22819 -0.22725 2.98579 D55 -1.02993 -0.00147 0.00000 -0.21256 -0.21268 -1.24261 D56 -2.95130 -0.00126 0.00000 -0.22464 -0.22367 3.10821 D57 1.09484 -0.00087 0.00000 -0.23815 -0.23903 0.85581 D58 -0.03980 0.00071 0.00000 0.04403 0.04436 0.00456 D59 -3.05602 0.00109 0.00000 -0.01027 -0.00841 -3.06443 D60 2.94157 0.00029 0.00000 0.07087 0.06928 3.01085 D61 -0.07465 0.00066 0.00000 0.01658 0.01651 -0.05815 D62 0.07628 0.00027 0.00000 0.00979 0.00694 0.08323 D63 -2.93202 -0.00237 0.00000 -0.03017 -0.03387 -2.96589 D64 1.92525 0.00031 0.00000 -0.05810 -0.06695 1.85830 D65 -0.04532 -0.00079 0.00000 -0.05569 -0.05451 -0.09983 D66 -2.73179 0.00055 0.00000 -0.07887 -0.07906 -2.81085 D67 -1.38194 0.00318 0.00000 -0.01032 -0.01755 -1.39949 D68 2.93067 0.00208 0.00000 -0.00791 -0.00511 2.92556 D69 0.24420 0.00342 0.00000 -0.03109 -0.02965 0.21455 D70 -0.07762 0.00031 0.00000 0.03784 0.04111 -0.03651 D71 3.10762 -0.00105 0.00000 0.02292 0.02736 3.13498 D72 -1.87206 -0.00024 0.00000 -0.10076 -0.09139 -1.96345 D73 0.04932 -0.00079 0.00000 -0.07366 -0.07547 -0.02616 D74 2.79657 -0.00138 0.00000 -0.08557 -0.08453 2.71204 D75 1.21428 0.00143 0.00000 -0.08127 -0.07359 1.14069 D76 3.13565 0.00088 0.00000 -0.05417 -0.05767 3.07798 D77 -0.40028 0.00029 0.00000 -0.06608 -0.06673 -0.46701 D78 -0.18489 0.00336 0.00000 0.25264 0.25426 0.06936 D79 1.76039 0.00209 0.00000 0.15082 0.15307 1.91346 D80 -1.87931 0.00116 0.00000 0.17488 0.17866 -1.70065 D81 -1.94777 0.00221 0.00000 0.17865 0.17809 -1.76968 D82 -0.00249 0.00094 0.00000 0.07683 0.07691 0.07442 D83 2.64099 0.00002 0.00000 0.10089 0.10249 2.74349 D84 1.61134 0.00263 0.00000 0.20739 0.20534 1.81668 D85 -2.72656 0.00136 0.00000 0.10556 0.10416 -2.62240 D86 -0.08308 0.00044 0.00000 0.12962 0.12975 0.04667 Item Value Threshold Converged? Maximum Force 0.018288 0.000450 NO RMS Force 0.002503 0.000300 NO Maximum Displacement 0.585138 0.001800 NO RMS Displacement 0.136320 0.001200 NO Predicted change in Energy=-6.267377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.611304 -0.466863 -1.429625 2 6 0 -3.316136 -1.194088 -1.604519 3 6 0 -2.090718 -0.372701 -1.250446 4 6 0 -2.417336 1.017387 -0.788961 5 6 0 -3.620749 1.253002 -0.095246 6 6 0 -4.740532 0.488518 -0.433327 7 1 0 -1.513069 -0.892997 -0.439447 8 1 0 -3.356227 -2.085750 -0.917461 9 1 0 -3.211934 -1.611496 -2.639794 10 1 0 -5.511226 -0.969994 -1.816818 11 1 0 -1.572701 1.723778 -0.701634 12 1 0 -3.714290 2.101728 0.601255 13 1 0 -5.717007 0.688292 0.031372 14 1 0 -1.398706 -0.351069 -2.135165 15 6 0 -5.417656 1.683531 -3.032365 16 8 0 -5.071854 2.952020 -2.526615 17 6 0 -3.674017 2.990244 -2.366220 18 6 0 -3.103704 1.662985 -2.742699 19 6 0 -4.195105 0.836413 -3.092673 20 1 0 -2.064562 1.583428 -3.075281 21 1 0 -4.177529 -0.053653 -3.728909 22 8 0 -6.569436 1.547610 -3.407876 23 8 0 -3.203359 4.031873 -1.939130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495628 0.000000 3 C 2.528700 1.517133 0.000000 4 C 2.725242 2.522617 1.500664 0.000000 5 C 2.391590 2.891183 2.513641 1.408885 0.000000 6 C 1.386385 2.496349 2.903600 2.409029 1.397372 7 H 3.280412 2.167740 1.123435 2.142294 3.027556 8 H 2.111475 1.126373 2.155674 3.244609 3.448662 9 H 2.175530 1.121108 2.173022 3.311797 3.853207 10 H 1.101326 2.216689 3.518154 3.818158 3.388130 11 H 3.816017 3.516918 2.228174 1.104546 2.187198 12 H 3.395110 3.985771 3.491072 2.188741 1.101908 13 H 2.165981 3.461745 3.989829 3.416004 2.174679 14 H 3.291197 2.160742 1.123422 2.173142 3.416400 15 C 2.800567 3.838727 4.297888 3.805067 3.470000 16 O 3.619980 4.595979 4.644303 3.716008 3.302110 17 C 3.702338 4.268126 3.880875 2.821199 2.859751 18 C 2.921176 3.082766 2.719738 2.169099 2.728448 19 C 2.153480 2.666481 3.046998 2.915529 3.080260 20 H 3.660296 3.382923 2.675284 2.381619 3.378092 21 H 2.376049 2.560395 3.255664 3.590084 3.901392 22 O 3.435966 4.620927 5.329260 4.937590 4.444668 23 O 4.741363 5.237877 4.594837 3.320820 3.360989 6 7 8 9 10 6 C 0.000000 7 H 3.510717 0.000000 8 H 2.962691 2.246862 0.000000 9 H 3.408103 2.871221 1.792252 0.000000 10 H 2.152968 4.229461 2.588006 2.524986 0.000000 11 H 3.410720 2.630553 4.211894 4.191372 4.900206 12 H 2.173932 3.859639 4.468745 4.954271 4.302503 13 H 1.099709 4.516109 3.764156 4.324297 2.491598 14 H 3.843041 1.783879 2.885102 2.265198 4.170999 15 C 2.939652 5.348600 4.788506 3.984536 2.920189 16 O 3.249689 5.639626 5.559845 4.929279 4.009869 17 C 3.336490 4.843729 5.288252 4.632966 4.400075 18 C 3.064600 3.790532 4.177113 3.277885 3.685918 19 C 2.736904 4.150155 3.738221 2.676562 2.573535 20 H 3.916576 3.658475 4.448309 3.422521 4.470255 21 H 3.387003 4.315600 3.564856 2.131999 2.504899 22 O 3.648905 6.350983 5.452356 4.673620 3.160633 23 O 4.145565 5.418530 6.204231 5.686705 5.509980 11 12 13 14 15 11 H 0.000000 12 H 2.535108 0.000000 13 H 4.334144 2.516634 0.000000 14 H 2.527899 4.343517 4.941850 0.000000 15 C 4.496399 4.034792 3.235212 4.593095 0.000000 16 O 4.133184 3.514193 3.476203 4.955366 1.408697 17 C 2.964846 3.097902 3.901441 4.049049 2.278492 18 C 2.552178 3.427439 3.933808 2.707864 2.332102 19 C 3.658071 3.934122 3.478187 3.185401 1.488582 20 H 2.428131 4.062900 4.877799 2.251546 3.354863 21 H 4.371360 4.859073 4.130399 3.217193 2.245194 22 O 5.685256 4.952983 3.646024 5.653426 1.219049 23 O 3.085084 3.231109 4.623942 4.743984 3.407783 16 17 18 19 20 16 O 0.000000 17 C 1.407528 0.000000 18 C 2.362608 1.492853 0.000000 19 C 2.359005 2.332007 1.413103 0.000000 20 H 3.349311 2.252165 1.093964 2.257775 0.000000 21 H 3.358482 3.372796 2.252234 1.094222 2.751707 22 O 2.234220 3.398483 3.530874 2.498520 4.517277 23 O 2.236626 1.220211 2.503454 3.539094 2.929604 21 22 23 21 H 0.000000 22 O 2.896261 0.000000 23 O 4.565505 4.433875 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 -1.204050 1.365836 0.437947 2 6 0 -2.315822 0.917709 -0.456508 3 6 0 -2.418222 -0.587931 -0.612246 4 6 0 -1.379645 -1.340224 0.167116 5 6 0 -0.907089 -0.810477 1.384085 6 6 0 -0.818213 0.578219 1.511656 7 1 0 -3.434689 -0.930376 -0.278130 8 1 0 -3.270365 1.291877 0.009930 9 1 0 -2.258097 1.404441 -1.464795 10 1 0 -0.998754 2.447651 0.459088 11 1 0 -1.276846 -2.417846 -0.052396 12 1 0 -0.496208 -1.469917 2.165442 13 1 0 -0.387343 1.031841 2.416055 14 1 0 -2.366834 -0.845406 -1.704557 15 6 0 1.509838 1.107660 -0.203402 16 8 0 2.112707 -0.074601 0.269074 17 6 0 1.403207 -1.167552 -0.263096 18 6 0 0.260600 -0.657206 -1.077101 19 6 0 0.292830 0.752425 -0.983516 20 1 0 -0.162490 -1.269639 -1.878774 21 1 0 -0.138463 1.474987 -1.682954 22 8 0 2.114925 2.144420 0.008917 23 8 0 1.803554 -2.278364 0.044693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2496229 0.8619876 0.6563344 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7417064864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998869 -0.044791 -0.002004 0.015802 Ang= -5.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.487372031807E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005107721 -0.006010130 -0.007918964 2 6 -0.004548711 -0.004138308 0.005985261 3 6 0.000591068 0.008701757 -0.000234385 4 6 -0.012557007 -0.003781194 0.002398955 5 6 0.013894523 -0.003098719 -0.006901622 6 6 0.004624562 0.001671874 0.009679697 7 1 -0.000666100 0.000929733 0.002776898 8 1 -0.000297161 -0.001449461 0.000442030 9 1 -0.001706463 0.001070559 -0.000837411 10 1 0.000019009 -0.000793515 -0.001527904 11 1 -0.002109656 -0.002344344 0.001566444 12 1 0.000563346 -0.000282961 -0.002157501 13 1 -0.000999461 0.002994802 -0.002040317 14 1 0.000202227 0.003220924 0.000143851 15 6 0.005368948 0.002588119 -0.005568154 16 8 -0.000405390 0.002099566 -0.000644068 17 6 0.000681671 -0.004183009 0.001785762 18 6 -0.004881739 -0.001957053 0.003617278 19 6 0.002347469 0.003335835 0.000840451 20 1 -0.002307070 -0.001113824 -0.001547202 21 1 0.001473065 0.002687566 -0.001857527 22 8 -0.004451853 -0.001865679 0.003393058 23 8 0.000057003 0.001717462 -0.001394630 ------------------------------------------------------------------- Cartesian Forces: Max 0.013894523 RMS 0.003981846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017326626 RMS 0.002189083 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 --- -0.10456 0.00105 0.00423 0.00989 0.01294 Eigenvalues --- 0.01528 0.01891 0.01998 0.02144 0.02498 Eigenvalues --- 0.03230 0.03310 0.03456 0.03481 0.03681 Eigenvalues --- 0.04063 0.04781 0.04946 0.05500 0.07093 Eigenvalues --- 0.07202 0.07536 0.07799 0.07919 0.08588 Eigenvalues --- 0.08661 0.08895 0.09306 0.10197 0.11052 Eigenvalues --- 0.11134 0.13039 0.13552 0.14891 0.15908 Eigenvalues --- 0.16154 0.20533 0.21828 0.24367 0.24901 Eigenvalues --- 0.25269 0.25753 0.27870 0.30662 0.31266 Eigenvalues --- 0.35216 0.36954 0.37158 0.37226 0.37230 Eigenvalues --- 0.37230 0.37231 0.37236 0.37251 0.37271 Eigenvalues --- 0.37578 0.37696 0.38445 0.44327 0.50739 Eigenvalues --- 0.58863 0.80239 0.977471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 D83 R23 R2 1 0.59483 0.59291 0.15593 -0.14815 -0.14809 R11 D69 D66 R14 D44 1 -0.13410 -0.12977 -0.12971 0.12349 0.10966 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03160 -0.04183 0.00293 -0.10456 2 R2 0.15447 -0.14809 -0.00033 0.00105 3 R3 -0.00070 -0.00562 -0.00104 0.00423 4 R4 -0.49956 0.59483 0.00188 0.00989 5 R5 -0.00123 -0.01248 0.00379 0.01294 6 R6 -0.00125 0.00125 0.00216 0.01528 7 R7 -0.00114 0.00109 0.00314 0.01891 8 R8 0.03844 -0.02376 -0.00042 0.01998 9 R9 -0.00119 -0.00043 0.00003 0.02144 10 R10 -0.00119 0.00519 0.00296 0.02498 11 R11 0.07469 -0.13410 0.00278 0.03230 12 R12 -0.00077 -0.00064 -0.00002 0.03310 13 R13 -0.45420 0.59291 -0.00152 0.03456 14 R14 -0.11540 0.12349 0.00217 0.03481 15 R15 -0.00071 0.00073 0.00050 0.03681 16 R16 -0.00066 -0.00265 -0.00017 0.04063 17 R17 0.00171 -0.00708 0.00101 0.04781 18 R18 -0.01264 -0.00519 0.00157 0.04946 19 R19 0.00087 -0.00447 0.00057 0.05500 20 R20 0.02026 -0.01173 -0.00163 0.07093 21 R21 0.00966 -0.00756 -0.00004 0.07202 22 R22 0.00085 -0.00480 -0.00060 0.07536 23 R23 0.12665 -0.14815 0.00109 0.07799 24 R24 -0.00053 -0.00637 -0.00286 0.07919 25 R25 -0.00054 -0.01171 0.00135 0.08588 26 A1 0.00936 0.02643 0.00401 0.08661 27 A2 0.01741 0.01210 -0.00084 0.08895 28 A3 -0.01430 -0.01664 0.00147 0.09306 29 A4 -0.02666 -0.00448 -0.00158 0.10197 30 A5 -0.01353 -0.03297 -0.00378 0.11052 31 A6 0.02996 -0.03279 0.00224 0.11134 32 A7 -0.03139 0.00967 0.00238 0.13039 33 A8 0.00627 -0.00659 -0.00006 0.13552 34 A9 0.01215 0.00091 0.00244 0.14891 35 A10 0.01138 -0.01065 -0.00040 0.15908 36 A11 0.00720 0.00862 -0.00004 0.16154 37 A12 -0.00357 -0.00417 -0.00222 0.20533 38 A13 0.02454 0.01421 0.00339 0.21828 39 A14 0.00166 -0.01646 -0.00047 0.24367 40 A15 -0.01650 0.01437 -0.00081 0.24901 41 A16 -0.00668 -0.02548 0.00451 0.25269 42 A17 -0.00853 0.01550 0.00417 0.25753 43 A18 0.00418 -0.00425 0.00074 0.27870 44 A19 -0.00593 0.02536 -0.00807 0.30662 45 A20 -0.01808 -0.01590 -0.00007 0.31266 46 A21 -0.00251 -0.04106 0.00906 0.35216 47 A22 0.02219 0.02044 0.00361 0.36954 48 A23 0.00229 -0.01892 -0.00131 0.37158 49 A24 0.00430 -0.02444 -0.00043 0.37226 50 A25 -0.03723 -0.00130 0.00058 0.37230 51 A26 0.01873 0.02944 0.00037 0.37230 52 A27 0.01905 -0.02977 0.00020 0.37231 53 A28 0.03352 0.01576 0.00077 0.37236 54 A29 -0.01667 0.01254 -0.00056 0.37251 55 A30 -0.01737 -0.02867 0.00050 0.37271 56 A31 -0.00540 -0.00537 -0.00378 0.37578 57 A32 0.00618 -0.00209 -0.00457 0.37696 58 A33 0.00166 0.00749 0.00005 0.38445 59 A34 0.01638 -0.02196 0.01297 0.44327 60 A35 0.01838 -0.00983 -0.00597 0.50739 61 A36 -0.00718 0.00088 -0.01276 0.58863 62 A37 -0.01052 0.00909 -0.00188 0.80239 63 A38 0.09790 -0.05806 0.00229 0.97747 64 A39 0.01692 -0.02166 0.000001000.00000 65 A40 -0.07246 -0.02022 0.000001000.00000 66 A41 -0.04441 0.02352 0.000001000.00000 67 A42 -0.00031 -0.00433 0.000001000.00000 68 A43 0.03383 0.02283 0.000001000.00000 69 A44 -0.08354 0.00156 0.000001000.00000 70 A45 0.01651 -0.02578 0.000001000.00000 71 A46 0.06935 -0.08451 0.000001000.00000 72 A47 0.01822 0.01294 0.000001000.00000 73 A48 0.01348 0.01173 0.000001000.00000 74 A49 -0.03883 0.03029 0.000001000.00000 75 D1 0.02211 0.07289 0.000001000.00000 76 D2 0.02199 0.06086 0.000001000.00000 77 D3 0.02755 0.05257 0.000001000.00000 78 D4 0.02803 -0.01508 0.000001000.00000 79 D5 0.02791 -0.02712 0.000001000.00000 80 D6 0.03347 -0.03541 0.000001000.00000 81 D7 -0.00073 0.02867 0.000001000.00000 82 D8 -0.00086 0.01664 0.000001000.00000 83 D9 0.00471 0.00835 0.000001000.00000 84 D10 -0.04907 -0.08153 0.000001000.00000 85 D11 -0.05776 -0.08851 0.000001000.00000 86 D12 -0.04472 0.01321 0.000001000.00000 87 D13 -0.05341 0.00624 0.000001000.00000 88 D14 -0.02626 -0.04829 0.000001000.00000 89 D15 -0.03495 -0.05526 0.000001000.00000 90 D16 -0.08971 0.00524 0.000001000.00000 91 D17 -0.09941 0.01241 0.000001000.00000 92 D18 -0.11061 0.00657 0.000001000.00000 93 D19 -0.08494 0.02430 0.000001000.00000 94 D20 -0.09465 0.03148 0.000001000.00000 95 D21 -0.10585 0.02564 0.000001000.00000 96 D22 -0.10834 0.00041 0.000001000.00000 97 D23 -0.11805 0.00759 0.000001000.00000 98 D24 -0.12924 0.00175 0.000001000.00000 99 D25 0.00173 0.01186 0.000001000.00000 100 D26 0.01102 -0.02313 0.000001000.00000 101 D27 0.00791 -0.02920 0.000001000.00000 102 D28 0.00543 0.02150 0.000001000.00000 103 D29 0.01472 -0.01348 0.000001000.00000 104 D30 0.01161 -0.01956 0.000001000.00000 105 D31 -0.00054 0.02777 0.000001000.00000 106 D32 0.00875 -0.00721 0.000001000.00000 107 D33 0.00564 -0.01329 0.000001000.00000 108 D34 0.03551 -0.09108 0.000001000.00000 109 D35 0.03465 0.00229 0.000001000.00000 110 D36 0.03536 -0.04935 0.000001000.00000 111 D37 0.02185 -0.06117 0.000001000.00000 112 D38 0.02098 0.03219 0.000001000.00000 113 D39 0.02169 -0.01945 0.000001000.00000 114 D40 0.02540 -0.04978 0.000001000.00000 115 D41 0.02453 0.04359 0.000001000.00000 116 D42 0.02524 -0.00806 0.000001000.00000 117 D43 -0.06357 0.09366 0.000001000.00000 118 D44 -0.06951 0.10966 0.000001000.00000 119 D45 -0.05412 0.00416 0.000001000.00000 120 D46 -0.06006 0.02016 0.000001000.00000 121 D47 -0.06640 0.03987 0.000001000.00000 122 D48 -0.07234 0.05587 0.000001000.00000 123 D49 -0.09896 0.01586 0.000001000.00000 124 D50 -0.09371 0.01914 0.000001000.00000 125 D51 -0.10703 0.00612 0.000001000.00000 126 D52 -0.09281 0.00043 0.000001000.00000 127 D53 -0.08755 0.00372 0.000001000.00000 128 D54 -0.10087 -0.00931 0.000001000.00000 129 D55 -0.11719 -0.01095 0.000001000.00000 130 D56 -0.11193 -0.00767 0.000001000.00000 131 D57 -0.12525 -0.02069 0.000001000.00000 132 D58 0.08592 -0.00136 0.000001000.00000 133 D59 0.09457 0.00382 0.000001000.00000 134 D60 0.09183 -0.01252 0.000001000.00000 135 D61 0.10048 -0.00734 0.000001000.00000 136 D62 0.03688 -0.01888 0.000001000.00000 137 D63 0.01471 -0.01961 0.000001000.00000 138 D64 0.02814 -0.03398 0.000001000.00000 139 D65 0.03768 -0.01039 0.000001000.00000 140 D66 0.06282 -0.12971 0.000001000.00000 141 D67 0.05620 -0.03405 0.000001000.00000 142 D68 0.06575 -0.01046 0.000001000.00000 143 D69 0.09089 -0.12977 0.000001000.00000 144 D70 -0.09353 0.03644 0.000001000.00000 145 D71 -0.11281 0.03237 0.000001000.00000 146 D72 0.07519 -0.00411 0.000001000.00000 147 D73 0.11827 -0.04305 0.000001000.00000 148 D74 0.10241 0.05464 0.000001000.00000 149 D75 0.09960 0.00066 0.000001000.00000 150 D76 0.14268 -0.03827 0.000001000.00000 151 D77 0.12682 0.05942 0.000001000.00000 152 D78 0.08634 -0.02928 0.000001000.00000 153 D79 0.00653 -0.03254 0.000001000.00000 154 D80 -0.00230 0.09186 0.000001000.00000 155 D81 -0.01205 0.03479 0.000001000.00000 156 D82 -0.09185 0.03153 0.000001000.00000 157 D83 -0.10068 0.15593 0.000001000.00000 158 D84 0.01835 -0.06459 0.000001000.00000 159 D85 -0.06145 -0.06785 0.000001000.00000 160 D86 -0.07028 0.05655 0.000001000.00000 RFO step: Lambda0=8.176281269D-05 Lambda=-4.78327981D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02625507 RMS(Int)= 0.00077094 Iteration 2 RMS(Cart)= 0.00073394 RMS(Int)= 0.00029722 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00029722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82633 -0.00500 0.00000 -0.01122 -0.01116 2.81517 R2 2.61989 0.00598 0.00000 0.03097 0.03103 2.65092 R3 2.08120 0.00088 0.00000 0.00393 0.00393 2.08513 R4 4.06949 0.00210 0.00000 0.00570 0.00577 4.07526 R5 2.86697 0.00339 0.00000 0.02224 0.02222 2.88918 R6 2.12854 0.00143 0.00000 0.00440 0.00440 2.13294 R7 2.11859 0.00022 0.00000 0.00211 0.00211 2.12069 R8 2.83584 -0.00909 0.00000 -0.02605 -0.02613 2.80972 R9 2.12298 0.00123 0.00000 0.00571 0.00571 2.12870 R10 2.12296 0.00007 0.00000 -0.00059 -0.00059 2.12237 R11 2.66241 -0.01733 0.00000 -0.04075 -0.04076 2.62165 R12 2.08729 -0.00299 0.00000 -0.00720 -0.00720 2.08009 R13 4.09900 0.00070 0.00000 -0.02678 -0.02689 4.07212 R14 2.64065 -0.00247 0.00000 -0.00419 -0.00413 2.63652 R15 2.08230 -0.00163 0.00000 -0.00365 -0.00365 2.07866 R16 2.07815 0.00057 0.00000 0.00270 0.00270 2.08085 R17 2.66205 0.00030 0.00000 0.00184 0.00199 2.66404 R18 2.81301 0.00052 0.00000 0.00265 0.00283 2.81585 R19 2.30367 0.00337 0.00000 0.00505 0.00505 2.30872 R20 2.65984 -0.00036 0.00000 0.00148 0.00139 2.66123 R21 2.82108 -0.00130 0.00000 -0.00450 -0.00471 2.81637 R22 2.30587 0.00100 0.00000 0.00209 0.00209 2.30795 R23 2.67038 -0.00631 0.00000 -0.01103 -0.01110 2.65928 R24 2.06729 -0.00164 0.00000 -0.00433 -0.00433 2.06297 R25 2.06778 -0.00108 0.00000 -0.00203 -0.00203 2.06575 A1 2.09419 -0.00207 0.00000 -0.01168 -0.01150 2.08270 A2 2.03126 -0.00029 0.00000 -0.00173 -0.00161 2.02965 A3 1.60740 0.00409 0.00000 0.02825 0.02828 1.63568 A4 2.08438 0.00229 0.00000 0.01597 0.01566 2.10004 A5 1.72737 -0.00308 0.00000 -0.01274 -0.01256 1.71481 A6 1.73442 -0.00085 0.00000 -0.02222 -0.02219 1.71224 A7 1.99206 -0.00385 0.00000 -0.01568 -0.01582 1.97624 A8 1.85747 0.00186 0.00000 0.01858 0.01869 1.87616 A9 1.94927 -0.00087 0.00000 -0.02679 -0.02696 1.92231 A10 1.89123 0.00167 0.00000 0.01889 0.01889 1.91012 A11 1.91986 0.00193 0.00000 0.00389 0.00323 1.92308 A12 1.84611 -0.00041 0.00000 0.00489 0.00498 1.85109 A13 1.97957 0.00231 0.00000 0.00706 0.00705 1.98662 A14 1.91033 0.00015 0.00000 -0.00105 -0.00113 1.90920 A15 1.90094 0.00072 0.00000 0.02278 0.02285 1.92379 A16 1.89538 -0.00223 0.00000 -0.02612 -0.02617 1.86921 A17 1.93736 -0.00239 0.00000 -0.01918 -0.01934 1.91802 A18 1.83454 0.00138 0.00000 0.01717 0.01679 1.85133 A19 2.08545 0.00198 0.00000 0.00927 0.00931 2.09476 A20 2.03788 -0.00103 0.00000 -0.00609 -0.00624 2.03165 A21 1.63843 0.00149 0.00000 0.01961 0.01952 1.65796 A22 2.10283 -0.00137 0.00000 -0.00963 -0.00969 2.09314 A23 1.69455 -0.00048 0.00000 -0.00906 -0.00912 1.68543 A24 1.69394 0.00023 0.00000 0.00837 0.00844 1.70238 A25 2.06447 0.00206 0.00000 0.00004 0.00003 2.06449 A26 2.10895 -0.00197 0.00000 -0.00993 -0.01043 2.09851 A27 2.10167 -0.00014 0.00000 0.00384 0.00323 2.10489 A28 2.06710 -0.00132 0.00000 -0.00245 -0.00293 2.06417 A29 2.10787 0.00118 0.00000 0.00055 -0.00062 2.10725 A30 2.10590 0.00001 0.00000 -0.00315 -0.00426 2.10164 A31 1.90221 0.00008 0.00000 0.00182 0.00095 1.90316 A32 2.02965 -0.00043 0.00000 0.00165 -0.00005 2.02960 A33 2.34624 0.00052 0.00000 0.00585 0.00415 2.35039 A34 1.88510 -0.00186 0.00000 -0.00390 -0.00346 1.88164 A35 1.90341 0.00048 0.00000 0.00105 0.00047 1.90389 A36 2.03323 -0.00093 0.00000 -0.00447 -0.00500 2.02824 A37 2.34601 0.00049 0.00000 0.00528 0.00475 2.35076 A38 1.72982 -0.00116 0.00000 -0.00374 -0.00383 1.72599 A39 1.86855 0.00137 0.00000 0.01098 0.01101 1.87956 A40 1.52239 0.00085 0.00000 0.02117 0.02144 1.54383 A41 1.86236 0.00114 0.00000 0.00397 0.00396 1.86633 A42 2.09926 0.00021 0.00000 0.00706 0.00683 2.10609 A43 2.23421 -0.00192 0.00000 -0.02441 -0.02468 2.20953 A44 1.72580 0.00083 0.00000 0.02094 0.02088 1.74668 A45 1.88810 -0.00150 0.00000 -0.01005 -0.01014 1.87796 A46 1.53064 0.00081 0.00000 0.00899 0.00892 1.53956 A47 1.86649 0.00022 0.00000 -0.00142 -0.00115 1.86534 A48 2.09399 0.00011 0.00000 0.00332 0.00299 2.09698 A49 2.22358 -0.00039 0.00000 -0.01041 -0.01050 2.21307 D1 -0.55944 -0.00037 0.00000 -0.01694 -0.01681 -0.57625 D2 1.52567 0.00070 0.00000 0.00996 0.00999 1.53566 D3 -2.75082 0.00084 0.00000 0.01281 0.01257 -2.73825 D4 2.98631 -0.00074 0.00000 -0.02746 -0.02729 2.95903 D5 -1.21176 0.00032 0.00000 -0.00056 -0.00049 -1.21225 D6 0.79493 0.00047 0.00000 0.00229 0.00209 0.79702 D7 1.21403 -0.00184 0.00000 -0.01675 -0.01662 1.19741 D8 -2.98404 -0.00078 0.00000 0.01016 0.01018 -2.97386 D9 -0.97735 -0.00063 0.00000 0.01301 0.01275 -0.96460 D10 0.57863 0.00135 0.00000 0.03191 0.03191 0.61054 D11 -2.63565 -0.00051 0.00000 -0.04720 -0.04725 -2.68290 D12 -2.97936 0.00111 0.00000 0.03843 0.03851 -2.94085 D13 0.08955 -0.00075 0.00000 -0.04068 -0.04065 0.04890 D14 -1.12645 -0.00111 0.00000 0.00907 0.00891 -1.11754 D15 1.94246 -0.00297 0.00000 -0.07004 -0.07025 1.87221 D16 -3.11502 0.00052 0.00000 0.00398 0.00387 -3.11114 D17 -1.17407 0.00066 0.00000 0.00811 0.00811 -1.16596 D18 1.07396 0.00024 0.00000 -0.00171 -0.00187 1.07209 D19 -1.00655 -0.00118 0.00000 -0.00389 -0.00392 -1.01047 D20 0.93440 -0.00104 0.00000 0.00024 0.00032 0.93472 D21 -3.10076 -0.00146 0.00000 -0.00958 -0.00966 -3.11042 D22 1.12306 0.00009 0.00000 0.00278 0.00291 1.12597 D23 3.06401 0.00023 0.00000 0.00690 0.00715 3.07116 D24 -0.97115 -0.00019 0.00000 -0.00291 -0.00283 -0.97398 D25 0.00140 0.00163 0.00000 0.00697 0.00700 0.00840 D26 2.12092 0.00044 0.00000 -0.02254 -0.02259 2.09833 D27 -2.16539 0.00255 0.00000 0.00968 0.00967 -2.15572 D28 -2.06457 0.00053 0.00000 -0.01971 -0.01964 -2.08421 D29 0.05495 -0.00066 0.00000 -0.04922 -0.04924 0.00571 D30 2.05183 0.00145 0.00000 -0.01700 -0.01697 2.03485 D31 2.20819 -0.00096 0.00000 -0.03819 -0.03821 2.16998 D32 -1.95547 -0.00214 0.00000 -0.06769 -0.06781 -2.02327 D33 0.04141 -0.00004 0.00000 -0.03547 -0.03554 0.00587 D34 0.55197 0.00098 0.00000 0.00798 0.00805 0.56002 D35 -2.94397 -0.00056 0.00000 -0.01339 -0.01335 -2.95732 D36 -1.20026 0.00032 0.00000 0.00539 0.00534 -1.19492 D37 -1.57590 0.00085 0.00000 0.02342 0.02351 -1.55239 D38 1.21134 -0.00068 0.00000 0.00205 0.00212 1.21346 D39 2.95505 0.00020 0.00000 0.02083 0.02081 2.97586 D40 2.69883 0.00181 0.00000 0.02850 0.02841 2.72725 D41 -0.79711 0.00028 0.00000 0.00713 0.00702 -0.79009 D42 0.94660 0.00115 0.00000 0.02591 0.02571 0.97231 D43 -0.58275 -0.00077 0.00000 0.00395 0.00399 -0.57875 D44 2.69474 -0.00036 0.00000 0.05405 0.05390 2.74864 D45 2.92658 0.00071 0.00000 0.02520 0.02525 2.95183 D46 -0.07912 0.00112 0.00000 0.07530 0.07515 -0.00396 D47 1.13719 0.00110 0.00000 0.02346 0.02338 1.16057 D48 -1.86851 0.00151 0.00000 0.07356 0.07329 -1.79522 D49 2.98823 0.00131 0.00000 0.00423 0.00415 2.99238 D50 1.05587 0.00013 0.00000 -0.00177 -0.00183 1.05404 D51 -1.19653 0.00161 0.00000 0.01458 0.01435 -1.18218 D52 0.88737 -0.00091 0.00000 -0.00745 -0.00749 0.87987 D53 -1.04500 -0.00209 0.00000 -0.01345 -0.01347 -1.05847 D54 2.98579 -0.00061 0.00000 0.00290 0.00271 2.98850 D55 -1.24261 0.00056 0.00000 0.00265 0.00270 -1.23991 D56 3.10821 -0.00062 0.00000 -0.00336 -0.00328 3.10493 D57 0.85581 0.00086 0.00000 0.01299 0.01290 0.86871 D58 0.00456 -0.00035 0.00000 -0.02368 -0.02365 -0.01909 D59 -3.06443 0.00146 0.00000 0.05518 0.05509 -3.00935 D60 3.01085 -0.00090 0.00000 -0.07467 -0.07485 2.93600 D61 -0.05815 0.00091 0.00000 0.00418 0.00389 -0.05426 D62 0.08323 -0.00037 0.00000 -0.03080 -0.03072 0.05251 D63 -2.96589 -0.00191 0.00000 -0.11556 -0.11524 -3.08113 D64 1.85830 -0.00059 0.00000 0.00902 0.00902 1.86732 D65 -0.09983 0.00064 0.00000 0.01212 0.01215 -0.08769 D66 -2.81085 0.00086 0.00000 0.03236 0.03237 -2.77848 D67 -1.39949 0.00126 0.00000 0.11513 0.11520 -1.28429 D68 2.92556 0.00249 0.00000 0.11823 0.11833 3.04389 D69 0.21455 0.00271 0.00000 0.13846 0.13855 0.35309 D70 -0.03651 -0.00019 0.00000 0.03706 0.03693 0.00042 D71 3.13498 -0.00115 0.00000 -0.01541 -0.01530 3.11968 D72 -1.96345 -0.00077 0.00000 -0.04106 -0.04109 -2.00454 D73 -0.02616 0.00059 0.00000 -0.02946 -0.02949 -0.05565 D74 2.71204 -0.00112 0.00000 -0.06495 -0.06529 2.64676 D75 1.14069 0.00039 0.00000 0.02443 0.02456 1.16525 D76 3.07798 0.00176 0.00000 0.03603 0.03615 3.11414 D77 -0.46701 0.00004 0.00000 0.00054 0.00036 -0.46665 D78 0.06936 -0.00147 0.00000 -0.00701 -0.00697 0.06240 D79 1.91346 -0.00105 0.00000 0.01192 0.01194 1.92540 D80 -1.70065 -0.00110 0.00000 -0.00555 -0.00540 -1.70606 D81 -1.76968 -0.00117 0.00000 -0.00876 -0.00870 -1.77838 D82 0.07442 -0.00074 0.00000 0.01017 0.01021 0.08463 D83 2.74349 -0.00080 0.00000 -0.00730 -0.00713 2.73636 D84 1.81668 -0.00003 0.00000 0.01982 0.01951 1.83619 D85 -2.62240 0.00040 0.00000 0.03875 0.03841 -2.58399 D86 0.04667 0.00034 0.00000 0.02128 0.02107 0.06774 Item Value Threshold Converged? Maximum Force 0.017327 0.000450 NO RMS Force 0.002189 0.000300 NO Maximum Displacement 0.142398 0.001800 NO RMS Displacement 0.026288 0.001200 NO Predicted change in Energy=-2.683465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.600394 -0.485801 -1.442316 2 6 0 -3.313270 -1.219798 -1.596691 3 6 0 -2.090537 -0.375074 -1.237703 4 6 0 -2.422844 1.005006 -0.795395 5 6 0 -3.605519 1.249171 -0.112524 6 6 0 -4.724277 0.479000 -0.431535 7 1 0 -1.530530 -0.867605 -0.393479 8 1 0 -3.355703 -2.124561 -0.923216 9 1 0 -3.217087 -1.615442 -2.642443 10 1 0 -5.497114 -0.979808 -1.853837 11 1 0 -1.578681 1.704848 -0.699299 12 1 0 -3.701857 2.138155 0.528081 13 1 0 -5.709280 0.722878 -0.003990 14 1 0 -1.376797 -0.337309 -2.104031 15 6 0 -5.421061 1.698960 -3.038844 16 8 0 -5.070807 2.968907 -2.536902 17 6 0 -3.677102 2.983037 -2.335436 18 6 0 -3.114520 1.660026 -2.728270 19 6 0 -4.201727 0.844155 -3.092447 20 1 0 -2.088205 1.576825 -3.090916 21 1 0 -4.173260 -0.031267 -3.746511 22 8 0 -6.596051 1.538466 -3.332522 23 8 0 -3.202533 4.029429 -1.921357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489722 0.000000 3 C 2.520616 1.528891 0.000000 4 C 2.717119 2.526794 1.486838 0.000000 5 C 2.401718 2.895508 2.489853 1.387316 0.000000 6 C 1.402807 2.496887 2.883737 2.388654 1.395189 7 H 3.266481 2.179431 1.126459 2.112921 2.977457 8 H 2.122323 1.128701 2.181800 3.268143 3.478749 9 H 2.151728 1.122222 2.186532 3.302902 3.841533 10 H 1.103404 2.211988 3.514269 3.809320 3.402742 11 H 3.805492 3.516770 2.208609 1.100738 2.158707 12 H 3.402202 3.992681 3.468525 2.161362 1.099977 13 H 2.181586 3.471535 3.977795 3.392135 2.171308 14 H 3.294160 2.187717 1.123109 2.146754 3.383816 15 C 2.827645 3.878368 4.317189 3.808404 3.473018 16 O 3.654369 4.638770 4.663919 3.728467 3.313936 17 C 3.699049 4.282750 3.872870 2.803123 2.820063 18 C 2.909651 3.100542 2.722492 2.154872 2.692955 19 C 2.156536 2.699360 3.063286 2.909768 3.065851 20 H 3.644639 3.399205 2.691526 2.389221 3.358633 21 H 2.387123 2.602675 3.278727 3.584258 3.894574 22 O 3.413676 4.625774 5.324430 4.912968 4.404017 23 O 4.750873 5.260424 4.593862 3.320066 3.341274 6 7 8 9 10 6 C 0.000000 7 H 3.466239 0.000000 8 H 2.982160 2.278556 0.000000 9 H 3.398004 2.908878 1.798377 0.000000 10 H 2.179069 4.228359 2.600414 2.494885 0.000000 11 H 3.386617 2.591016 4.227567 4.181449 4.888196 12 H 2.172326 3.820801 4.516285 4.937278 4.314878 13 H 1.101137 4.488128 3.806864 4.317430 2.523111 14 H 3.830042 1.797453 2.916276 2.304382 4.177608 15 C 2.961734 5.359240 4.833312 3.999988 2.930158 16 O 3.279068 5.643284 5.611505 4.946077 4.029972 17 C 3.315361 4.817304 5.308976 4.631617 4.387314 18 C 3.043211 3.788033 4.199939 3.278197 3.661982 19 C 2.736211 4.165315 3.772877 2.687310 2.557151 20 H 3.902102 3.682718 4.472777 3.415563 4.437048 21 H 3.398979 4.350438 3.608501 2.154726 2.496905 22 O 3.611334 6.331402 5.451824 4.673408 3.120237 23 O 4.140147 5.395457 6.236293 5.690760 5.510184 11 12 13 14 15 11 H 0.000000 12 H 2.490400 0.000000 13 H 4.302275 2.513137 0.000000 14 H 2.486852 4.296723 4.929967 0.000000 15 C 4.498599 3.983907 3.200960 4.623455 0.000000 16 O 4.143619 3.458077 3.444988 4.976359 1.409748 17 C 2.951963 2.985661 3.830628 4.045942 2.277066 18 C 2.545100 3.343261 3.877207 2.720055 2.327683 19 C 3.653536 3.877181 3.438894 3.217616 1.490081 20 H 2.448640 4.002012 4.834307 2.268028 3.335500 21 H 4.362503 4.816715 4.115162 3.257546 2.247551 22 O 5.668823 4.862124 3.539869 5.680522 1.221722 23 O 3.087718 3.134643 4.570925 4.736569 3.406132 16 17 18 19 20 16 O 0.000000 17 C 1.408262 0.000000 18 C 2.361536 1.490361 0.000000 19 C 2.361886 2.328758 1.407228 0.000000 20 H 3.337774 2.252282 1.091675 2.236914 0.000000 21 H 3.357051 3.365016 2.240137 1.093148 2.713525 22 O 2.237307 3.406058 3.535669 2.504494 4.514479 23 O 2.234737 1.221317 2.504582 3.537770 2.936812 21 22 23 21 H 0.000000 22 O 2.916396 0.000000 23 O 4.556616 4.439848 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 -1.219534 1.366673 0.416601 2 6 0 -2.345911 0.910645 -0.445133 3 6 0 -2.421892 -0.610069 -0.583566 4 6 0 -1.368472 -1.335538 0.174515 5 6 0 -0.887575 -0.813994 1.366729 6 6 0 -0.819770 0.572966 1.501997 7 1 0 -3.416347 -0.971533 -0.197158 8 1 0 -3.302332 1.294220 0.015404 9 1 0 -2.275570 1.388637 -1.458029 10 1 0 -1.006084 2.449212 0.409600 11 1 0 -1.268655 -2.411728 -0.033999 12 1 0 -0.409838 -1.472808 2.106784 13 1 0 -0.330462 1.024265 2.379157 14 1 0 -2.383896 -0.903697 -1.666946 15 6 0 1.521279 1.111780 -0.230353 16 8 0 2.137033 -0.067082 0.237110 17 6 0 1.396911 -1.161805 -0.249720 18 6 0 0.257202 -0.655294 -1.065617 19 6 0 0.292635 0.749542 -0.991640 20 1 0 -0.153321 -1.253943 -1.880997 21 1 0 -0.136498 1.454067 -1.708899 22 8 0 2.079938 2.161618 0.049550 23 8 0 1.814748 -2.270302 0.047365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2557480 0.8628935 0.6543328 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9783714787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000690 -0.001930 -0.003219 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.505322394914E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175320 0.006467060 0.006026150 2 6 0.003399578 0.000444404 0.002226923 3 6 0.000064669 -0.005052596 -0.001042890 4 6 0.004503420 -0.000043428 -0.004765506 5 6 -0.006479771 0.001212916 0.002204765 6 6 -0.002042443 -0.006854597 -0.005397909 7 1 -0.000772557 -0.001074288 -0.000177838 8 1 0.000792556 0.001889253 -0.000397895 9 1 0.000802395 0.000139192 0.000095705 10 1 0.000544451 0.000872589 0.001090293 11 1 0.001465828 0.000640015 0.000472829 12 1 -0.000724204 -0.000031136 0.001643553 13 1 0.000342756 0.000327519 -0.001346976 14 1 -0.001019616 -0.000515194 -0.000350606 15 6 -0.002632268 -0.001333015 0.002390364 16 8 -0.000110452 -0.000880138 -0.000740956 17 6 0.001347288 0.003166217 -0.004207594 18 6 0.000725386 0.000221605 0.004797094 19 6 -0.003621710 0.000051098 -0.001685146 20 1 0.000613396 -0.000275261 -0.000424280 21 1 0.000754768 0.001391724 -0.001682373 22 8 0.002729642 0.000378524 0.001062927 23 8 -0.000507791 -0.001142464 0.000209365 ------------------------------------------------------------------- Cartesian Forces: Max 0.006854597 RMS 0.002445902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008549368 RMS 0.001297128 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 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 --- -0.10512 -0.00228 0.00510 0.00819 0.01285 Eigenvalues --- 0.01496 0.01827 0.02024 0.02176 0.02535 Eigenvalues --- 0.03230 0.03299 0.03491 0.03533 0.03988 Eigenvalues --- 0.04059 0.04848 0.04930 0.05548 0.07016 Eigenvalues --- 0.07205 0.07492 0.07735 0.07878 0.08470 Eigenvalues --- 0.08727 0.08934 0.09260 0.10143 0.10888 Eigenvalues --- 0.11234 0.12888 0.13575 0.14856 0.15764 Eigenvalues --- 0.16025 0.20556 0.21853 0.24434 0.24999 Eigenvalues --- 0.25330 0.25932 0.27875 0.30930 0.31296 Eigenvalues --- 0.35442 0.36981 0.37166 0.37226 0.37230 Eigenvalues --- 0.37231 0.37232 0.37250 0.37251 0.37273 Eigenvalues --- 0.37607 0.37815 0.38444 0.45349 0.50770 Eigenvalues --- 0.58917 0.80250 0.977701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 D83 R23 R2 1 0.59342 0.59196 0.15696 -0.14866 -0.14468 R11 D69 D66 R14 D44 1 -0.13684 -0.13585 -0.13240 0.12357 0.10741 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03096 -0.04279 -0.00059 -0.10512 2 R2 0.15392 -0.14468 -0.00243 -0.00228 3 R3 -0.00075 -0.00515 0.00066 0.00510 4 R4 -0.49933 0.59342 -0.00096 0.00819 5 R5 -0.00127 -0.01021 0.00058 0.01285 6 R6 -0.00132 0.00205 -0.00070 0.01496 7 R7 -0.00117 0.00109 0.00066 0.01827 8 R8 0.03830 -0.02490 -0.00005 0.02024 9 R9 -0.00127 -0.00050 0.00043 0.02176 10 R10 -0.00119 0.00546 -0.00007 0.02535 11 R11 0.07498 -0.13684 0.00070 0.03230 12 R12 -0.00069 -0.00120 -0.00013 0.03299 13 R13 -0.45417 0.59196 -0.00004 0.03491 14 R14 -0.11569 0.12357 0.00031 0.03533 15 R15 -0.00067 0.00041 -0.00182 0.03988 16 R16 -0.00070 -0.00234 -0.00143 0.04059 17 R17 0.00140 -0.00666 -0.00046 0.04848 18 R18 -0.01282 -0.00463 -0.00006 0.04930 19 R19 0.00082 -0.00383 0.00150 0.05548 20 R20 0.02042 -0.01167 -0.00020 0.07016 21 R21 0.00992 -0.00768 0.00012 0.07205 22 R22 0.00083 -0.00454 -0.00025 0.07492 23 R23 0.12722 -0.14866 0.00076 0.07735 24 R24 -0.00049 -0.00663 0.00254 0.07878 25 R25 -0.00052 -0.01166 0.00081 0.08470 26 A1 0.01006 0.02641 -0.00067 0.08727 27 A2 0.01679 0.01174 -0.00210 0.08934 28 A3 -0.01419 -0.01870 -0.00046 0.09260 29 A4 -0.02691 -0.00460 0.00041 0.10143 30 A5 -0.01394 -0.03278 -0.00117 0.10888 31 A6 0.02984 -0.03163 0.00246 0.11234 32 A7 -0.03069 0.00956 -0.00149 0.12888 33 A8 0.00657 -0.00801 0.00068 0.13575 34 A9 0.01189 0.00197 -0.00109 0.14856 35 A10 0.01100 -0.01030 0.00049 0.15764 36 A11 0.00668 0.01004 -0.00052 0.16025 37 A12 -0.00370 -0.00485 0.00154 0.20556 38 A13 0.02427 0.01491 0.00005 0.21853 39 A14 0.00239 -0.01540 0.00043 0.24434 40 A15 -0.01665 0.01410 0.00004 0.24999 41 A16 -0.00648 -0.02548 -0.00088 0.25330 42 A17 -0.00822 0.01424 -0.00400 0.25932 43 A18 0.00382 -0.00525 -0.00044 0.27875 44 A19 -0.00588 0.02641 0.00416 0.30930 45 A20 -0.01783 -0.01495 -0.00115 0.31296 46 A21 -0.00363 -0.04176 -0.00446 0.35442 47 A22 0.02190 0.02058 -0.00123 0.36981 48 A23 0.00296 -0.01871 0.00069 0.37166 49 A24 0.00483 -0.02490 0.00001 0.37226 50 A25 -0.03669 -0.00107 -0.00016 0.37230 51 A26 0.01855 0.02884 0.00002 0.37231 52 A27 0.01886 -0.02967 -0.00031 0.37232 53 A28 0.03374 0.01646 -0.00135 0.37250 54 A29 -0.01664 0.01150 0.00039 0.37251 55 A30 -0.01797 -0.02820 -0.00053 0.37273 56 A31 -0.00511 -0.00567 -0.00106 0.37607 57 A32 0.00484 -0.00282 0.00367 0.37815 58 A33 0.00048 0.00847 0.00035 0.38444 59 A34 0.01771 -0.02266 -0.01175 0.45349 60 A35 0.01933 -0.01005 0.00155 0.50770 61 A36 -0.00785 0.00090 0.00156 0.58917 62 A37 -0.01197 0.00907 0.00142 0.80250 63 A38 0.09732 -0.05879 -0.00224 0.97770 64 A39 0.01665 -0.02190 0.000001000.00000 65 A40 -0.07312 -0.02264 0.000001000.00000 66 A41 -0.04382 0.02340 0.000001000.00000 67 A42 -0.00182 -0.00243 0.000001000.00000 68 A43 0.03380 0.02595 0.000001000.00000 69 A44 -0.08421 0.00143 0.000001000.00000 70 A45 0.01747 -0.02477 0.000001000.00000 71 A46 0.06927 -0.08581 0.000001000.00000 72 A47 0.01864 0.01264 0.000001000.00000 73 A48 0.01301 0.01301 0.000001000.00000 74 A49 -0.03909 0.03167 0.000001000.00000 75 D1 0.02268 0.07302 0.000001000.00000 76 D2 0.02183 0.06055 0.000001000.00000 77 D3 0.02726 0.05139 0.000001000.00000 78 D4 0.02903 -0.01461 0.000001000.00000 79 D5 0.02817 -0.02709 0.000001000.00000 80 D6 0.03361 -0.03625 0.000001000.00000 81 D7 0.00000 0.02878 0.000001000.00000 82 D8 -0.00086 0.01630 0.000001000.00000 83 D9 0.00458 0.00714 0.000001000.00000 84 D10 -0.04864 -0.08279 0.000001000.00000 85 D11 -0.05660 -0.08707 0.000001000.00000 86 D12 -0.04484 0.01255 0.000001000.00000 87 D13 -0.05279 0.00827 0.000001000.00000 88 D14 -0.02615 -0.04772 0.000001000.00000 89 D15 -0.03411 -0.05200 0.000001000.00000 90 D16 -0.09016 0.00426 0.000001000.00000 91 D17 -0.09881 0.01088 0.000001000.00000 92 D18 -0.11069 0.00702 0.000001000.00000 93 D19 -0.08503 0.02217 0.000001000.00000 94 D20 -0.09368 0.02879 0.000001000.00000 95 D21 -0.10556 0.02492 0.000001000.00000 96 D22 -0.10892 0.00052 0.000001000.00000 97 D23 -0.11757 0.00714 0.000001000.00000 98 D24 -0.12945 0.00328 0.000001000.00000 99 D25 0.00209 0.01128 0.000001000.00000 100 D26 0.01147 -0.02235 0.000001000.00000 101 D27 0.00794 -0.02961 0.000001000.00000 102 D28 0.00613 0.02239 0.000001000.00000 103 D29 0.01552 -0.01124 0.000001000.00000 104 D30 0.01198 -0.01850 0.000001000.00000 105 D31 0.00034 0.02850 0.000001000.00000 106 D32 0.00973 -0.00513 0.000001000.00000 107 D33 0.00619 -0.01238 0.000001000.00000 108 D34 0.03541 -0.09138 0.000001000.00000 109 D35 0.03502 0.00335 0.000001000.00000 110 D36 0.03529 -0.04943 0.000001000.00000 111 D37 0.02178 -0.06346 0.000001000.00000 112 D38 0.02140 0.03128 0.000001000.00000 113 D39 0.02166 -0.02150 0.000001000.00000 114 D40 0.02494 -0.05071 0.000001000.00000 115 D41 0.02456 0.04403 0.000001000.00000 116 D42 0.02482 -0.00875 0.000001000.00000 117 D43 -0.06369 0.09271 0.000001000.00000 118 D44 -0.06997 0.10741 0.000001000.00000 119 D45 -0.05449 0.00217 0.000001000.00000 120 D46 -0.06078 0.01687 0.000001000.00000 121 D47 -0.06743 0.03799 0.000001000.00000 122 D48 -0.07371 0.05269 0.000001000.00000 123 D49 -0.09869 0.01562 0.000001000.00000 124 D50 -0.09492 0.02014 0.000001000.00000 125 D51 -0.10665 0.00576 0.000001000.00000 126 D52 -0.09251 -0.00033 0.000001000.00000 127 D53 -0.08875 0.00418 0.000001000.00000 128 D54 -0.10047 -0.01020 0.000001000.00000 129 D55 -0.11682 -0.01196 0.000001000.00000 130 D56 -0.11305 -0.00745 0.000001000.00000 131 D57 -0.12478 -0.02182 0.000001000.00000 132 D58 0.08639 -0.00036 0.000001000.00000 133 D59 0.09422 0.00034 0.000001000.00000 134 D60 0.09264 -0.00863 0.000001000.00000 135 D61 0.10046 -0.00793 0.000001000.00000 136 D62 0.03753 -0.01684 0.000001000.00000 137 D63 0.01608 -0.01419 0.000001000.00000 138 D64 0.02825 -0.03511 0.000001000.00000 139 D65 0.03694 -0.01262 0.000001000.00000 140 D66 0.06255 -0.13240 0.000001000.00000 141 D67 0.05531 -0.03855 0.000001000.00000 142 D68 0.06400 -0.01606 0.000001000.00000 143 D69 0.08961 -0.13585 0.000001000.00000 144 D70 -0.09311 0.03516 0.000001000.00000 145 D71 -0.11184 0.03204 0.000001000.00000 146 D72 0.07583 -0.00447 0.000001000.00000 147 D73 0.11914 -0.04437 0.000001000.00000 148 D74 0.10360 0.05817 0.000001000.00000 149 D75 0.09924 -0.00029 0.000001000.00000 150 D76 0.14254 -0.04019 0.000001000.00000 151 D77 0.12700 0.06235 0.000001000.00000 152 D78 0.08595 -0.02839 0.000001000.00000 153 D79 0.00611 -0.03165 0.000001000.00000 154 D80 -0.00249 0.09170 0.000001000.00000 155 D81 -0.01204 0.03687 0.000001000.00000 156 D82 -0.09188 0.03361 0.000001000.00000 157 D83 -0.10049 0.15696 0.000001000.00000 158 D84 0.01829 -0.06422 0.000001000.00000 159 D85 -0.06156 -0.06748 0.000001000.00000 160 D86 -0.07016 0.05587 0.000001000.00000 RFO step: Lambda0=3.320659166D-06 Lambda=-4.21974779D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10780619 RMS(Int)= 0.00546284 Iteration 2 RMS(Cart)= 0.00703926 RMS(Int)= 0.00129488 Iteration 3 RMS(Cart)= 0.00002926 RMS(Int)= 0.00129469 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00129469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81517 0.00236 0.00000 0.00806 0.00792 2.82309 R2 2.65092 -0.00855 0.00000 -0.04628 -0.04581 2.60511 R3 2.08513 -0.00124 0.00000 -0.00604 -0.00604 2.07909 R4 4.07526 0.00050 0.00000 0.05061 0.05039 4.12565 R5 2.88918 -0.00486 0.00000 -0.04536 -0.04524 2.84394 R6 2.13294 -0.00178 0.00000 -0.01460 -0.01460 2.11833 R7 2.12069 -0.00007 0.00000 0.00236 0.00236 2.12306 R8 2.80972 0.00291 0.00000 0.02611 0.02622 2.83594 R9 2.12870 -0.00005 0.00000 0.00133 0.00133 2.13003 R10 2.12237 -0.00039 0.00000 -0.00566 -0.00566 2.11671 R11 2.62165 0.00760 0.00000 0.03800 0.03798 2.65963 R12 2.08009 0.00157 0.00000 0.00898 0.00898 2.08908 R13 4.07212 0.00020 0.00000 0.01977 0.01962 4.09174 R14 2.63652 0.00000 0.00000 -0.00133 -0.00078 2.63575 R15 2.07866 0.00100 0.00000 0.00444 0.00444 2.08309 R16 2.08085 -0.00076 0.00000 -0.00391 -0.00391 2.07693 R17 2.66404 -0.00039 0.00000 -0.00435 -0.00355 2.66049 R18 2.81585 -0.00102 0.00000 -0.00657 -0.00826 2.80758 R19 2.30872 -0.00293 0.00000 -0.00709 -0.00709 2.30163 R20 2.66123 0.00059 0.00000 0.00494 0.00719 2.66842 R21 2.81637 0.00011 0.00000 -0.00643 -0.00583 2.81055 R22 2.30795 -0.00111 0.00000 -0.00268 -0.00268 2.30527 R23 2.65928 0.00132 0.00000 0.01193 0.00951 2.66878 R24 2.06297 0.00074 0.00000 0.00450 0.00450 2.06747 R25 2.06575 -0.00009 0.00000 0.00050 0.00050 2.06625 A1 2.08270 0.00123 0.00000 0.03463 0.03457 2.11727 A2 2.02965 0.00017 0.00000 0.00241 0.00299 2.03264 A3 1.63568 0.00020 0.00000 0.01890 0.01818 1.65386 A4 2.10004 -0.00158 0.00000 -0.02271 -0.02389 2.07615 A5 1.71481 0.00060 0.00000 -0.03173 -0.03291 1.68190 A6 1.71224 -0.00030 0.00000 -0.02054 -0.01959 1.69265 A7 1.97624 0.00179 0.00000 0.00663 0.00387 1.98011 A8 1.87616 -0.00041 0.00000 0.02649 0.02772 1.90388 A9 1.92231 0.00020 0.00000 -0.01174 -0.01144 1.91088 A10 1.91012 -0.00083 0.00000 -0.01183 -0.01128 1.89885 A11 1.92308 -0.00133 0.00000 -0.02232 -0.02160 1.90149 A12 1.85109 0.00052 0.00000 0.01454 0.01405 1.86514 A13 1.98662 -0.00140 0.00000 -0.00538 -0.00807 1.97855 A14 1.90920 -0.00073 0.00000 -0.02707 -0.02583 1.88337 A15 1.92379 0.00005 0.00000 -0.00823 -0.00797 1.91582 A16 1.86921 0.00140 0.00000 0.00020 0.00015 1.86936 A17 1.91802 0.00070 0.00000 0.02033 0.02155 1.93957 A18 1.85133 0.00010 0.00000 0.02198 0.02139 1.87272 A19 2.09476 -0.00119 0.00000 -0.00975 -0.01013 2.08464 A20 2.03165 0.00013 0.00000 -0.00434 -0.00422 2.02743 A21 1.65796 0.00157 0.00000 0.02007 0.01870 1.67666 A22 2.09314 0.00098 0.00000 0.00371 0.00369 2.09682 A23 1.68543 -0.00123 0.00000 -0.00832 -0.00869 1.67674 A24 1.70238 -0.00008 0.00000 0.01618 0.01759 1.71998 A25 2.06449 -0.00144 0.00000 -0.00968 -0.01000 2.05450 A26 2.09851 0.00168 0.00000 0.01707 0.01684 2.11535 A27 2.10489 -0.00019 0.00000 -0.01250 -0.01257 2.09233 A28 2.06417 0.00091 0.00000 -0.00117 -0.00312 2.06104 A29 2.10725 -0.00083 0.00000 -0.00958 -0.01141 2.09584 A30 2.10164 -0.00006 0.00000 -0.00496 -0.00752 2.09411 A31 1.90316 -0.00033 0.00000 -0.00016 -0.00519 1.89797 A32 2.02960 0.00002 0.00000 -0.00205 0.00044 2.03004 A33 2.35039 0.00029 0.00000 0.00229 0.00479 2.35518 A34 1.88164 0.00075 0.00000 0.00961 0.00741 1.88905 A35 1.90389 -0.00046 0.00000 -0.00407 -0.00601 1.89787 A36 2.02824 0.00024 0.00000 -0.00201 -0.00154 2.02670 A37 2.35076 0.00025 0.00000 0.00716 0.00765 2.35841 A38 1.72599 0.00186 0.00000 0.01506 0.01883 1.74482 A39 1.87956 -0.00076 0.00000 0.01030 0.00667 1.88623 A40 1.54383 0.00011 0.00000 0.03745 0.03820 1.58203 A41 1.86633 -0.00043 0.00000 0.00280 0.00008 1.86641 A42 2.10609 -0.00009 0.00000 -0.00616 -0.00665 2.09944 A43 2.20953 0.00003 0.00000 -0.02763 -0.02687 2.18266 A44 1.74668 -0.00097 0.00000 0.02798 0.02993 1.77662 A45 1.87796 -0.00012 0.00000 -0.02020 -0.02329 1.85467 A46 1.53956 0.00079 0.00000 -0.00729 -0.00671 1.53285 A47 1.86534 0.00063 0.00000 0.00693 0.00489 1.87023 A48 2.09698 0.00036 0.00000 0.02077 0.02214 2.11912 A49 2.21307 -0.00091 0.00000 -0.02558 -0.02499 2.18809 D1 -0.57625 -0.00094 0.00000 0.09424 0.09479 -0.48146 D2 1.53566 -0.00114 0.00000 0.10183 0.10255 1.63821 D3 -2.73825 -0.00065 0.00000 0.12761 0.12865 -2.60960 D4 2.95903 -0.00011 0.00000 0.06178 0.06161 3.02064 D5 -1.21225 -0.00032 0.00000 0.06937 0.06937 -1.14288 D6 0.79702 0.00018 0.00000 0.09514 0.09548 0.89250 D7 1.19741 0.00009 0.00000 0.07479 0.07380 1.27121 D8 -2.97386 -0.00011 0.00000 0.08238 0.08155 -2.89231 D9 -0.96460 0.00038 0.00000 0.10815 0.10766 -0.85693 D10 0.61054 -0.00011 0.00000 -0.00779 -0.00723 0.60331 D11 -2.68290 0.00007 0.00000 -0.12513 -0.12519 -2.80809 D12 -2.94085 -0.00053 0.00000 0.03245 0.03333 -2.90752 D13 0.04890 -0.00035 0.00000 -0.08489 -0.08463 -0.03573 D14 -1.11754 -0.00098 0.00000 -0.01931 -0.01629 -1.13383 D15 1.87221 -0.00080 0.00000 -0.13665 -0.13426 1.73796 D16 -3.11114 0.00018 0.00000 0.09924 0.10186 -3.00928 D17 -1.16596 0.00043 0.00000 0.11195 0.11167 -1.05429 D18 1.07209 -0.00027 0.00000 0.07757 0.07835 1.15044 D19 -1.01047 0.00158 0.00000 0.13349 0.13531 -0.87516 D20 0.93472 0.00183 0.00000 0.14619 0.14512 1.07983 D21 -3.11042 0.00112 0.00000 0.11182 0.11180 -2.99862 D22 1.12597 0.00001 0.00000 0.09613 0.09838 1.22434 D23 3.07116 0.00026 0.00000 0.10884 0.10818 -3.10385 D24 -0.97398 -0.00044 0.00000 0.07446 0.07487 -0.89912 D25 0.00840 -0.00042 0.00000 -0.12995 -0.12937 -0.12097 D26 2.09833 -0.00007 0.00000 -0.15245 -0.15202 1.94630 D27 -2.15572 -0.00034 0.00000 -0.14639 -0.14560 -2.30132 D28 -2.08421 -0.00049 0.00000 -0.15966 -0.15924 -2.24345 D29 0.00571 -0.00015 0.00000 -0.18216 -0.18189 -0.17618 D30 2.03485 -0.00042 0.00000 -0.17610 -0.17547 1.85938 D31 2.16998 0.00013 0.00000 -0.15753 -0.15759 2.01239 D32 -2.02327 0.00047 0.00000 -0.18003 -0.18025 -2.20352 D33 0.00587 0.00020 0.00000 -0.17397 -0.17383 -0.16796 D34 0.56002 -0.00058 0.00000 0.07353 0.07367 0.63369 D35 -2.95732 -0.00061 0.00000 0.04506 0.04580 -2.91152 D36 -1.19492 0.00015 0.00000 0.07307 0.07471 -1.12021 D37 -1.55239 0.00024 0.00000 0.11084 0.11072 -1.44166 D38 1.21346 0.00021 0.00000 0.08237 0.08286 1.29632 D39 2.97586 0.00097 0.00000 0.11038 0.11176 3.08762 D40 2.72725 -0.00099 0.00000 0.07455 0.07393 2.80118 D41 -0.79009 -0.00102 0.00000 0.04609 0.04606 -0.74402 D42 0.97231 -0.00027 0.00000 0.07410 0.07497 1.04728 D43 -0.57875 -0.00019 0.00000 0.01896 0.01885 -0.55991 D44 2.74864 -0.00049 0.00000 0.05114 0.05215 2.80079 D45 2.95183 0.00005 0.00000 0.05029 0.04969 3.00152 D46 -0.00396 -0.00025 0.00000 0.08247 0.08299 0.07903 D47 1.16057 0.00066 0.00000 0.03540 0.03337 1.19395 D48 -1.79522 0.00035 0.00000 0.06758 0.06668 -1.72854 D49 2.99238 -0.00042 0.00000 0.11214 0.11038 3.10276 D50 1.05404 -0.00047 0.00000 0.10004 0.10051 1.15455 D51 -1.18218 -0.00038 0.00000 0.11304 0.11252 -1.06966 D52 0.87987 0.00072 0.00000 0.11977 0.11879 0.99866 D53 -1.05847 0.00066 0.00000 0.10767 0.10892 -0.94955 D54 2.98850 0.00076 0.00000 0.12067 0.12093 3.10942 D55 -1.23991 0.00001 0.00000 0.11432 0.11320 -1.12671 D56 3.10493 -0.00005 0.00000 0.10223 0.10333 -3.07492 D57 0.86871 0.00004 0.00000 0.11522 0.11534 0.98405 D58 -0.01909 0.00032 0.00000 -0.04613 -0.04565 -0.06474 D59 -3.00935 0.00021 0.00000 0.07124 0.07255 -2.93680 D60 2.93600 0.00083 0.00000 -0.07516 -0.07524 2.86075 D61 -0.05426 0.00072 0.00000 0.04221 0.04295 -0.01131 D62 0.05251 -0.00056 0.00000 -0.12546 -0.12613 -0.07361 D63 -3.08113 0.00031 0.00000 -0.13392 -0.13520 3.06685 D64 1.86732 0.00113 0.00000 0.15476 0.15156 2.01888 D65 -0.08769 0.00145 0.00000 0.16346 0.16333 0.07564 D66 -2.77848 0.00156 0.00000 0.16730 0.16717 -2.61131 D67 -1.28429 0.00003 0.00000 0.16538 0.16300 -1.12129 D68 3.04389 0.00034 0.00000 0.17408 0.17477 -3.06453 D69 0.35309 0.00045 0.00000 0.17792 0.17861 0.53171 D70 0.00042 -0.00048 0.00000 0.04333 0.04404 0.04446 D71 3.11968 0.00060 0.00000 0.08425 0.08477 -3.07874 D72 -2.00454 0.00166 0.00000 0.04171 0.04407 -1.96047 D73 -0.05565 0.00143 0.00000 0.05956 0.05881 0.00316 D74 2.64676 0.00043 0.00000 -0.01032 -0.01099 2.63576 D75 1.16525 0.00031 0.00000 -0.00971 -0.00753 1.15771 D76 3.11414 0.00008 0.00000 0.00814 0.00721 3.12135 D77 -0.46665 -0.00092 0.00000 -0.06174 -0.06259 -0.52924 D78 0.06240 0.00082 0.00000 -0.13514 -0.13337 -0.07098 D79 1.92540 -0.00006 0.00000 -0.10900 -0.10736 1.81804 D80 -1.70606 0.00030 0.00000 -0.09660 -0.09502 -1.80107 D81 -1.77838 -0.00079 0.00000 -0.15740 -0.15739 -1.93576 D82 0.08463 -0.00167 0.00000 -0.13126 -0.13137 -0.04675 D83 2.73636 -0.00131 0.00000 -0.11886 -0.11903 2.61732 D84 1.83619 0.00034 0.00000 -0.08991 -0.09048 1.74571 D85 -2.58399 -0.00053 0.00000 -0.06377 -0.06447 -2.64846 D86 0.06774 -0.00018 0.00000 -0.05137 -0.05213 0.01561 Item Value Threshold Converged? Maximum Force 0.008549 0.000450 NO RMS Force 0.001297 0.000300 NO Maximum Displacement 0.657022 0.001800 NO RMS Displacement 0.108003 0.001200 NO Predicted change in Energy=-4.227592D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.560716 -0.544279 -1.435504 2 6 0 -3.240404 -1.217637 -1.622980 3 6 0 -2.072562 -0.381854 -1.172998 4 6 0 -2.456086 1.015604 -0.782913 5 6 0 -3.682816 1.239699 -0.130431 6 6 0 -4.749792 0.399690 -0.448788 7 1 0 -1.627848 -0.870730 -0.259914 8 1 0 -3.236201 -2.181756 -1.051107 9 1 0 -3.104521 -1.480893 -2.706688 10 1 0 -5.437746 -1.059530 -1.854777 11 1 0 -1.624329 1.733898 -0.663125 12 1 0 -3.862905 2.161867 0.446021 13 1 0 -5.766208 0.652488 -0.115716 14 1 0 -1.282068 -0.376999 -1.966570 15 6 0 -5.450236 1.766660 -2.907852 16 8 0 -4.991923 3.058953 -2.588437 17 6 0 -3.587961 3.007316 -2.446485 18 6 0 -3.127617 1.625783 -2.748889 19 6 0 -4.276391 0.871083 -3.073268 20 1 0 -2.127207 1.454490 -3.157305 21 1 0 -4.301411 0.019319 -3.758412 22 8 0 -6.657568 1.625699 -2.984841 23 8 0 -3.044641 4.043327 -2.100604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493914 0.000000 3 C 2.507230 1.504950 0.000000 4 C 2.699737 2.511619 1.500715 0.000000 5 C 2.378341 2.908940 2.511832 1.407416 0.000000 6 C 1.378563 2.504541 2.881467 2.398349 1.394778 7 H 3.176522 2.139774 1.127161 2.125503 2.948486 8 H 2.140895 1.120974 2.146756 3.302063 3.571200 9 H 2.147943 1.123473 2.150589 3.217744 3.791194 10 H 1.100207 2.215184 3.499791 3.787529 3.367433 11 H 3.795922 3.499225 2.222001 1.105492 2.182971 12 H 3.369021 4.011149 3.506717 2.191652 1.102326 13 H 2.151117 3.485527 3.978785 3.396162 2.164615 14 H 3.325589 2.158658 1.120116 2.172258 3.427640 15 C 2.880884 3.929412 4.362856 3.747584 3.333996 16 O 3.807687 4.721138 4.729196 3.723663 3.326446 17 C 3.818659 4.318470 3.924879 2.831171 2.915060 18 C 2.913404 3.060299 2.761735 2.165255 2.704372 19 C 2.183199 2.745788 3.168240 2.929185 3.024650 20 H 3.589100 3.276220 2.704186 2.436907 3.409989 21 H 2.404326 2.686236 3.437016 3.640248 3.877401 22 O 3.392055 4.649326 5.323094 4.782589 4.140750 23 O 4.877188 5.286226 4.624674 3.354074 3.485567 6 7 8 9 10 6 C 0.000000 7 H 3.375822 0.000000 8 H 3.052476 2.220715 0.000000 9 H 3.367733 2.922254 1.802637 0.000000 10 H 2.139956 4.134556 2.598476 2.519373 0.000000 11 H 3.405079 2.635655 4.252176 4.086808 4.874979 12 H 2.166222 3.832815 4.636940 4.876928 4.260422 13 H 1.099066 4.412143 3.912650 4.283577 2.462362 14 H 3.864197 1.809975 2.813157 2.255591 4.212838 15 C 2.899349 5.345844 4.892794 4.011165 3.016036 16 O 3.421755 5.672868 5.736809 4.917975 4.207009 17 C 3.484301 4.864399 5.384912 4.521663 4.506780 18 C 3.070052 3.831042 4.170325 3.107049 3.653361 19 C 2.708176 4.238355 3.806699 2.653196 2.561393 20 H 3.914923 3.748451 4.346058 3.126447 4.356208 21 H 3.361449 4.492173 3.648137 2.188448 2.465563 22 O 3.402099 6.241432 5.471909 4.727835 3.158396 23 O 4.348807 5.435384 6.315837 5.557691 5.641501 11 12 13 14 15 11 H 0.000000 12 H 2.534677 0.000000 13 H 4.315584 2.493258 0.000000 14 H 2.504396 4.350536 4.959135 0.000000 15 C 4.435925 3.731523 3.022787 4.780681 0.000000 16 O 4.099181 3.359670 3.536233 5.094656 1.407870 17 C 2.942416 3.026048 3.965155 4.123233 2.284766 18 C 2.573319 3.321969 3.852670 2.833586 2.332311 19 C 3.686010 3.771272 3.318803 3.427603 1.485709 20 H 2.559666 4.061648 4.810073 2.342320 3.346968 21 H 4.437043 4.739204 3.976905 3.533299 2.257532 22 O 5.543967 4.457402 3.158091 5.826121 1.217969 23 O 3.068728 3.270282 4.779591 4.760663 3.409068 16 17 18 19 20 16 O 0.000000 17 C 1.412065 0.000000 18 C 2.356981 1.487279 0.000000 19 C 2.352408 2.330298 1.412260 0.000000 20 H 3.332344 2.247296 1.094059 2.228547 0.000000 21 H 3.329418 3.340403 2.231067 1.093412 2.673614 22 O 2.232874 3.408986 3.537829 2.499454 4.536875 23 O 2.235818 1.219897 2.504331 3.539268 2.942852 21 22 23 21 H 0.000000 22 O 2.954715 0.000000 23 O 4.529949 4.436220 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 -1.367991 1.346516 0.223507 2 6 0 -2.419600 0.663230 -0.588293 3 6 0 -2.419799 -0.833427 -0.430520 4 6 0 -1.263948 -1.346828 0.377300 5 6 0 -0.797239 -0.595576 1.472116 6 6 0 -0.894847 0.793607 1.394346 7 1 0 -3.361581 -1.124192 0.116283 8 1 0 -3.425915 1.057847 -0.291324 9 1 0 -2.277927 0.915582 -1.673852 10 1 0 -1.245107 2.427087 0.057008 11 1 0 -1.086960 -2.437300 0.336565 12 1 0 -0.188550 -1.059804 2.265282 13 1 0 -0.373942 1.422848 2.129641 14 1 0 -2.455979 -1.320618 -1.438487 15 6 0 1.465995 1.142254 -0.252194 16 8 0 2.196669 0.009744 0.154789 17 6 0 1.488824 -1.142397 -0.251971 18 6 0 0.278893 -0.718504 -1.005879 19 6 0 0.288703 0.693323 -1.039452 20 1 0 -0.139778 -1.362726 -1.784761 21 1 0 -0.131666 1.310340 -1.838282 22 8 0 1.906434 2.222910 0.096583 23 8 0 1.963578 -2.212936 0.089649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2636129 0.8511348 0.6475710 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3642271008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998671 0.043641 -0.001826 -0.027347 Ang= 5.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.489202934398E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001074282 -0.015197334 -0.008127390 2 6 -0.010142980 -0.000899651 -0.007522342 3 6 0.004119941 0.012758770 0.009248365 4 6 -0.008324003 -0.000915555 0.006147612 5 6 0.018563221 0.001176520 -0.006217193 6 6 -0.003426041 0.012235200 0.001607088 7 1 0.002726955 0.001861886 0.000018500 8 1 -0.002725911 -0.002445002 0.001016405 9 1 -0.001566562 -0.002271840 -0.000547301 10 1 -0.000713693 -0.002747567 -0.001482418 11 1 -0.002963938 -0.001304824 -0.001186190 12 1 0.002563261 -0.002285861 0.001283740 13 1 -0.001659120 -0.000862992 0.003490366 14 1 0.001232702 0.002337486 0.000388184 15 6 0.005276336 0.000735987 -0.001294727 16 8 0.000964935 0.002176934 0.002988762 17 6 -0.003700448 -0.001358272 0.002724862 18 6 -0.002570959 -0.002319422 -0.005270814 19 6 0.007542641 -0.000834850 0.001867863 20 1 0.000381984 -0.000734802 0.002740715 21 1 -0.001452329 0.000268541 0.000758209 22 8 -0.005685866 -0.000266086 -0.001277769 23 8 0.000485591 0.000892733 -0.001354529 ------------------------------------------------------------------- Cartesian Forces: Max 0.018563221 RMS 0.004946527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015695471 RMS 0.002654203 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 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 --- -0.10639 -0.00118 0.00497 0.00986 0.01394 Eigenvalues --- 0.01608 0.01919 0.02029 0.02197 0.02536 Eigenvalues --- 0.03276 0.03383 0.03488 0.03582 0.03985 Eigenvalues --- 0.04097 0.04863 0.04939 0.05589 0.06916 Eigenvalues --- 0.07235 0.07424 0.07651 0.07910 0.08448 Eigenvalues --- 0.08647 0.08917 0.09214 0.10000 0.10823 Eigenvalues --- 0.11489 0.12864 0.13715 0.14800 0.15527 Eigenvalues --- 0.15851 0.20589 0.21855 0.24432 0.25001 Eigenvalues --- 0.25375 0.26135 0.27884 0.31054 0.31339 Eigenvalues --- 0.35598 0.36986 0.37154 0.37226 0.37230 Eigenvalues --- 0.37232 0.37232 0.37250 0.37251 0.37274 Eigenvalues --- 0.37625 0.37871 0.38446 0.45787 0.50796 Eigenvalues --- 0.58985 0.80263 0.977781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 D83 R23 R2 1 0.59419 0.59257 0.15584 -0.14784 -0.14261 R11 D69 D66 R14 D44 1 -0.13911 -0.13448 -0.13202 0.12267 0.10643 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03072 -0.04525 0.00074 -0.10639 2 R2 0.14970 -0.14261 -0.00145 -0.00118 3 R3 0.00028 -0.00497 0.00046 0.00497 4 R4 -0.49096 0.59419 -0.00225 0.00986 5 R5 -0.00096 -0.01177 -0.00256 0.01394 6 R6 0.00047 0.00204 -0.00376 0.01608 7 R7 0.00049 0.00121 -0.00293 0.01919 8 R8 0.03660 -0.02372 0.00080 0.02029 9 R9 0.00053 -0.00040 -0.00048 0.02197 10 R10 0.00046 0.00552 0.00092 0.02536 11 R11 0.07579 -0.13911 0.00049 0.03276 12 R12 0.00033 -0.00117 -0.00169 0.03383 13 R13 -0.44860 0.59257 0.00036 0.03488 14 R14 -0.11676 0.12267 -0.00209 0.03582 15 R15 0.00030 0.00034 0.00041 0.03985 16 R16 0.00027 -0.00225 0.00065 0.04097 17 R17 0.00121 -0.00710 -0.00176 0.04863 18 R18 -0.01409 -0.00463 -0.00110 0.04939 19 R19 -0.00037 -0.00390 -0.00011 0.05589 20 R20 0.02050 -0.01116 -0.00023 0.06916 21 R21 0.00798 -0.00696 0.00004 0.07235 22 R22 -0.00036 -0.00467 0.00046 0.07424 23 R23 0.12530 -0.14784 -0.00185 0.07651 24 R24 0.00022 -0.00645 0.00016 0.07910 25 R25 0.00022 -0.01152 -0.00130 0.08448 26 A1 0.01144 0.02715 0.00208 0.08647 27 A2 0.01643 0.01159 0.00356 0.08917 28 A3 -0.01815 -0.02046 0.00264 0.09214 29 A4 -0.02439 -0.00878 -0.00058 0.10000 30 A5 -0.01364 -0.03116 -0.00058 0.10823 31 A6 0.02343 -0.03157 -0.00343 0.11489 32 A7 -0.02693 0.00437 -0.00017 0.12864 33 A8 0.00647 -0.00582 -0.00101 0.13715 34 A9 0.00956 0.00304 -0.00223 0.14800 35 A10 0.01034 -0.00813 -0.00017 0.15527 36 A11 0.00599 0.01081 -0.00046 0.15851 37 A12 -0.00425 -0.00489 -0.00042 0.20589 38 A13 0.02185 0.01883 0.00059 0.21855 39 A14 0.00325 -0.01655 -0.00078 0.24432 40 A15 -0.01551 0.01223 -0.00063 0.25001 41 A16 -0.00669 -0.02673 0.00116 0.25375 42 A17 -0.00552 0.01356 0.01181 0.26135 43 A18 0.00230 -0.00472 -0.00035 0.27884 44 A19 -0.00497 0.02780 -0.01155 0.31054 45 A20 -0.01544 -0.01590 0.00469 0.31339 46 A21 -0.00603 -0.03838 0.01335 0.35598 47 A22 0.02197 0.02238 0.00234 0.36986 48 A23 0.00127 -0.02125 -0.00026 0.37154 49 A24 0.00049 -0.02467 0.00031 0.37226 50 A25 -0.03098 -0.00468 -0.00005 0.37230 51 A26 0.01592 0.03054 0.00058 0.37232 52 A27 0.01563 -0.02826 -0.00044 0.37232 53 A28 0.03411 0.01701 0.00037 0.37250 54 A29 -0.01759 0.00976 0.00121 0.37251 55 A30 -0.01822 -0.02763 0.00106 0.37274 56 A31 -0.00536 -0.00581 0.00583 0.37625 57 A32 0.00214 -0.00278 -0.00852 0.37871 58 A33 0.00320 0.00860 -0.00194 0.38446 59 A34 0.01939 -0.02336 0.01978 0.45787 60 A35 0.01679 -0.00910 -0.00270 0.50796 61 A36 -0.00907 0.00063 -0.00168 0.58985 62 A37 -0.00729 0.00857 -0.00397 0.80263 63 A38 0.08973 -0.05373 0.00393 0.97778 64 A39 0.02024 -0.02273 0.000001000.00000 65 A40 -0.07765 -0.02762 0.000001000.00000 66 A41 -0.04468 0.02310 0.000001000.00000 67 A42 -0.00088 0.00061 0.000001000.00000 68 A43 0.03582 0.03101 0.000001000.00000 69 A44 -0.08409 -0.00201 0.000001000.00000 70 A45 0.02083 -0.02564 0.000001000.00000 71 A46 0.05923 -0.08242 0.000001000.00000 72 A47 0.01407 0.01510 0.000001000.00000 73 A48 0.01544 0.01396 0.000001000.00000 74 A49 -0.03240 0.02751 0.000001000.00000 75 D1 0.03389 0.07238 0.000001000.00000 76 D2 0.03371 0.06071 0.000001000.00000 77 D3 0.03768 0.05323 0.000001000.00000 78 D4 0.02836 -0.01655 0.000001000.00000 79 D5 0.02818 -0.02822 0.000001000.00000 80 D6 0.03215 -0.03570 0.000001000.00000 81 D7 0.00845 0.02777 0.000001000.00000 82 D8 0.00827 0.01610 0.000001000.00000 83 D9 0.01224 0.00862 0.000001000.00000 84 D10 -0.05563 -0.08222 0.000001000.00000 85 D11 -0.06530 -0.09005 0.000001000.00000 86 D12 -0.04156 0.01318 0.000001000.00000 87 D13 -0.05123 0.00535 0.000001000.00000 88 D14 -0.02783 -0.04391 0.000001000.00000 89 D15 -0.03750 -0.05175 0.000001000.00000 90 D16 -0.09785 0.00625 0.000001000.00000 91 D17 -0.10884 0.01321 0.000001000.00000 92 D18 -0.11974 0.01040 0.000001000.00000 93 D19 -0.09184 0.02490 0.000001000.00000 94 D20 -0.10282 0.03187 0.000001000.00000 95 D21 -0.11372 0.02905 0.000001000.00000 96 D22 -0.11501 0.00310 0.000001000.00000 97 D23 -0.12599 0.01006 0.000001000.00000 98 D24 -0.13690 0.00725 0.000001000.00000 99 D25 -0.00436 0.01130 0.000001000.00000 100 D26 0.00263 -0.02167 0.000001000.00000 101 D27 -0.00120 -0.03000 0.000001000.00000 102 D28 -0.00210 0.02167 0.000001000.00000 103 D29 0.00488 -0.01129 0.000001000.00000 104 D30 0.00106 -0.01963 0.000001000.00000 105 D31 -0.00600 0.02604 0.000001000.00000 106 D32 0.00098 -0.00692 0.000001000.00000 107 D33 -0.00284 -0.01525 0.000001000.00000 108 D34 0.03214 -0.08938 0.000001000.00000 109 D35 0.04130 0.00404 0.000001000.00000 110 D36 0.03529 -0.04769 0.000001000.00000 111 D37 0.01965 -0.06226 0.000001000.00000 112 D38 0.02881 0.03117 0.000001000.00000 113 D39 0.02281 -0.02057 0.000001000.00000 114 D40 0.02383 -0.04817 0.000001000.00000 115 D41 0.03298 0.04525 0.000001000.00000 116 D42 0.02698 -0.00648 0.000001000.00000 117 D43 -0.05315 0.09031 0.000001000.00000 118 D44 -0.05787 0.10643 0.000001000.00000 119 D45 -0.05364 0.00195 0.000001000.00000 120 D46 -0.05836 0.01807 0.000001000.00000 121 D47 -0.06050 0.03879 0.000001000.00000 122 D48 -0.06521 0.05491 0.000001000.00000 123 D49 -0.11032 0.02102 0.000001000.00000 124 D50 -0.10542 0.02547 0.000001000.00000 125 D51 -0.11703 0.00943 0.000001000.00000 126 D52 -0.10435 0.00369 0.000001000.00000 127 D53 -0.09945 0.00814 0.000001000.00000 128 D54 -0.11106 -0.00790 0.000001000.00000 129 D55 -0.12750 -0.00892 0.000001000.00000 130 D56 -0.12259 -0.00447 0.000001000.00000 131 D57 -0.13420 -0.02052 0.000001000.00000 132 D58 0.08053 -0.00041 0.000001000.00000 133 D59 0.09010 0.00145 0.000001000.00000 134 D60 0.08532 -0.00867 0.000001000.00000 135 D61 0.09489 -0.00681 0.000001000.00000 136 D62 0.04141 -0.01537 0.000001000.00000 137 D63 0.02077 -0.01342 0.000001000.00000 138 D64 0.02331 -0.03546 0.000001000.00000 139 D65 0.03024 -0.01158 0.000001000.00000 140 D66 0.04542 -0.13202 0.000001000.00000 141 D67 0.04945 -0.03792 0.000001000.00000 142 D68 0.05638 -0.01404 0.000001000.00000 143 D69 0.07156 -0.13448 0.000001000.00000 144 D70 -0.09531 0.03798 0.000001000.00000 145 D71 -0.11432 0.03339 0.000001000.00000 146 D72 0.06981 -0.00647 0.000001000.00000 147 D73 0.11389 -0.04561 0.000001000.00000 148 D74 0.10733 0.05877 0.000001000.00000 149 D75 0.09407 -0.00081 0.000001000.00000 150 D76 0.13815 -0.03995 0.000001000.00000 151 D77 0.13159 0.06443 0.000001000.00000 152 D78 0.08472 -0.01936 0.000001000.00000 153 D79 0.00476 -0.02624 0.000001000.00000 154 D80 0.00547 0.09557 0.000001000.00000 155 D81 -0.00590 0.04091 0.000001000.00000 156 D82 -0.08586 0.03403 0.000001000.00000 157 D83 -0.08516 0.15584 0.000001000.00000 158 D84 0.01652 -0.05836 0.000001000.00000 159 D85 -0.06345 -0.06524 0.000001000.00000 160 D86 -0.06274 0.05657 0.000001000.00000 RFO step: Lambda0=5.084269580D-06 Lambda=-5.67235303D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10059256 RMS(Int)= 0.00436107 Iteration 2 RMS(Cart)= 0.00584986 RMS(Int)= 0.00130226 Iteration 3 RMS(Cart)= 0.00001441 RMS(Int)= 0.00130220 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00130220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82309 -0.00544 0.00000 -0.01007 -0.00968 2.81341 R2 2.60511 0.01321 0.00000 0.04122 0.04250 2.64761 R3 2.07909 0.00242 0.00000 0.00950 0.00950 2.08859 R4 4.12565 -0.00015 0.00000 0.00971 0.00875 4.13440 R5 2.84394 0.01570 0.00000 0.08848 0.08819 2.93213 R6 2.11833 0.00261 0.00000 0.00656 0.00656 2.12490 R7 2.12306 0.00087 0.00000 0.00633 0.00633 2.12938 R8 2.83594 -0.00798 0.00000 -0.03377 -0.03392 2.80202 R9 2.13003 0.00028 0.00000 -0.00072 -0.00072 2.12931 R10 2.11671 0.00061 0.00000 0.00318 0.00318 2.11989 R11 2.65963 -0.01567 0.00000 -0.05684 -0.05680 2.60283 R12 2.08908 -0.00321 0.00000 -0.01076 -0.01076 2.07832 R13 4.09174 -0.00076 0.00000 0.01636 0.01651 4.10825 R14 2.63575 0.00654 0.00000 0.03314 0.03450 2.67025 R15 2.08309 -0.00166 0.00000 -0.00621 -0.00621 2.07689 R16 2.07693 0.00239 0.00000 0.00935 0.00935 2.08629 R17 2.66049 0.00099 0.00000 0.00595 0.00672 2.66721 R18 2.80758 0.00197 0.00000 0.01448 0.01424 2.82182 R19 2.30163 0.00575 0.00000 0.01212 0.01212 2.31374 R20 2.66842 -0.00207 0.00000 -0.00519 -0.00447 2.66395 R21 2.81055 0.00154 0.00000 0.01098 0.01067 2.82122 R22 2.30527 0.00059 0.00000 0.00263 0.00263 2.30790 R23 2.66878 -0.00210 0.00000 -0.01490 -0.01717 2.65161 R24 2.06747 -0.00056 0.00000 -0.00077 -0.00077 2.06670 R25 2.06625 -0.00065 0.00000 -0.00261 -0.00261 2.06364 A1 2.11727 -0.00236 0.00000 0.00147 -0.00165 2.11562 A2 2.03264 -0.00031 0.00000 -0.01444 -0.01313 2.01951 A3 1.65386 -0.00031 0.00000 -0.03971 -0.04238 1.61148 A4 2.07615 0.00296 0.00000 0.02973 0.03028 2.10643 A5 1.68190 -0.00213 0.00000 -0.04904 -0.04807 1.63383 A6 1.69265 0.00164 0.00000 0.04366 0.04499 1.73764 A7 1.98011 -0.00274 0.00000 0.00300 -0.00151 1.97861 A8 1.90388 -0.00055 0.00000 -0.02696 -0.02629 1.87759 A9 1.91088 -0.00036 0.00000 -0.00751 -0.00570 1.90518 A10 1.89885 0.00220 0.00000 0.01938 0.02161 1.92046 A11 1.90149 0.00252 0.00000 0.02858 0.02892 1.93040 A12 1.86514 -0.00096 0.00000 -0.01766 -0.01894 1.84620 A13 1.97855 0.00198 0.00000 -0.00784 -0.01330 1.96525 A14 1.88337 0.00224 0.00000 0.04194 0.04287 1.92624 A15 1.91582 0.00007 0.00000 0.01136 0.01335 1.92916 A16 1.86936 -0.00224 0.00000 -0.00937 -0.00719 1.86217 A17 1.93957 -0.00180 0.00000 -0.01836 -0.01726 1.92232 A18 1.87272 -0.00028 0.00000 -0.01697 -0.01836 1.85436 A19 2.08464 0.00187 0.00000 -0.01845 -0.01946 2.06518 A20 2.02743 -0.00045 0.00000 0.01499 0.01580 2.04323 A21 1.67666 -0.00153 0.00000 -0.01412 -0.01396 1.66270 A22 2.09682 -0.00151 0.00000 0.00180 0.00233 2.09915 A23 1.67674 0.00111 0.00000 0.03209 0.03089 1.70762 A24 1.71998 0.00063 0.00000 -0.01534 -0.01478 1.70519 A25 2.05450 0.00355 0.00000 0.01557 0.01378 2.06828 A26 2.11535 -0.00310 0.00000 -0.00589 -0.00691 2.10844 A27 2.09233 -0.00033 0.00000 0.00776 0.00683 2.09916 A28 2.06104 -0.00222 0.00000 0.01218 0.01010 2.07114 A29 2.09584 0.00210 0.00000 0.01967 0.01666 2.11250 A30 2.09411 0.00046 0.00000 0.00078 -0.00247 2.09164 A31 1.89797 0.00115 0.00000 0.00549 0.00453 1.90250 A32 2.03004 -0.00078 0.00000 -0.00332 -0.00285 2.02719 A33 2.35518 -0.00036 0.00000 -0.00217 -0.00169 2.35349 A34 1.88905 -0.00163 0.00000 -0.00983 -0.01011 1.87894 A35 1.89787 0.00143 0.00000 0.00692 0.00564 1.90351 A36 2.02670 -0.00066 0.00000 -0.00138 -0.00086 2.02584 A37 2.35841 -0.00075 0.00000 -0.00509 -0.00457 2.35384 A38 1.74482 -0.00202 0.00000 -0.03813 -0.03647 1.70836 A39 1.88623 0.00201 0.00000 0.01863 0.01533 1.90157 A40 1.58203 -0.00094 0.00000 -0.01920 -0.01778 1.56425 A41 1.86641 0.00014 0.00000 0.00106 0.00097 1.86738 A42 2.09944 0.00042 0.00000 0.00809 0.00754 2.10698 A43 2.18266 -0.00007 0.00000 0.01143 0.01140 2.19405 A44 1.77662 0.00069 0.00000 0.03408 0.03696 1.81358 A45 1.85467 0.00065 0.00000 -0.00198 -0.00648 1.84819 A46 1.53285 -0.00088 0.00000 -0.02024 -0.01868 1.51417 A47 1.87023 -0.00100 0.00000 -0.00569 -0.00575 1.86448 A48 2.11912 -0.00047 0.00000 -0.01767 -0.01761 2.10152 A49 2.18809 0.00134 0.00000 0.01910 0.01933 2.20741 D1 -0.48146 0.00186 0.00000 0.18866 0.18729 -0.29417 D2 1.63821 0.00244 0.00000 0.19607 0.19505 1.83326 D3 -2.60960 0.00076 0.00000 0.15526 0.15516 -2.45444 D4 3.02064 0.00031 0.00000 0.13175 0.13084 -3.13171 D5 -1.14288 0.00089 0.00000 0.13916 0.13860 -1.00428 D6 0.89250 -0.00078 0.00000 0.09835 0.09871 0.99121 D7 1.27121 -0.00133 0.00000 0.10559 0.10396 1.37517 D8 -2.89231 -0.00075 0.00000 0.11299 0.11172 -2.78059 D9 -0.85693 -0.00242 0.00000 0.07219 0.07183 -0.78510 D10 0.60331 -0.00136 0.00000 -0.11376 -0.11516 0.48815 D11 -2.80809 0.00009 0.00000 0.02011 0.01961 -2.78847 D12 -2.90752 -0.00046 0.00000 -0.06448 -0.06499 -2.97251 D13 -0.03573 0.00099 0.00000 0.06938 0.06978 0.03405 D14 -1.13383 0.00087 0.00000 -0.03565 -0.03482 -1.16865 D15 1.73796 0.00232 0.00000 0.09821 0.09995 1.83791 D16 -3.00928 0.00029 0.00000 0.10101 0.10125 -2.90803 D17 -1.05429 -0.00031 0.00000 0.10769 0.10750 -0.94679 D18 1.15044 0.00091 0.00000 0.12074 0.12077 1.27121 D19 -0.87516 -0.00254 0.00000 0.08689 0.08747 -0.78769 D20 1.07983 -0.00313 0.00000 0.09358 0.09372 1.17355 D21 -2.99862 -0.00191 0.00000 0.10663 0.10699 -2.89163 D22 1.22434 0.00040 0.00000 0.11605 0.11645 1.34080 D23 -3.10385 -0.00020 0.00000 0.12273 0.12270 -2.98114 D24 -0.89912 0.00102 0.00000 0.13579 0.13597 -0.76314 D25 -0.12097 0.00024 0.00000 -0.17848 -0.17946 -0.30043 D26 1.94630 0.00014 0.00000 -0.16691 -0.16793 1.77837 D27 -2.30132 0.00110 0.00000 -0.15733 -0.15728 -2.45860 D28 -2.24345 0.00119 0.00000 -0.15997 -0.16030 -2.40375 D29 -0.17618 0.00109 0.00000 -0.14840 -0.14877 -0.32495 D30 1.85938 0.00206 0.00000 -0.13882 -0.13812 1.72126 D31 2.01239 -0.00025 0.00000 -0.16524 -0.16640 1.84599 D32 -2.20352 -0.00035 0.00000 -0.15367 -0.15487 -2.35839 D33 -0.16796 0.00061 0.00000 -0.14410 -0.14422 -0.31218 D34 0.63369 0.00168 0.00000 0.13765 0.13630 0.76998 D35 -2.91152 0.00108 0.00000 0.13405 0.13362 -2.77789 D36 -1.12021 0.00089 0.00000 0.11248 0.11264 -1.00757 D37 -1.44166 -0.00078 0.00000 0.09653 0.09589 -1.34577 D38 1.29632 -0.00138 0.00000 0.09293 0.09321 1.38953 D39 3.08762 -0.00157 0.00000 0.07136 0.07223 -3.12333 D40 2.80118 0.00185 0.00000 0.13237 0.13077 2.93195 D41 -0.74402 0.00126 0.00000 0.12877 0.12810 -0.61593 D42 1.04728 0.00107 0.00000 0.10719 0.10711 1.15440 D43 -0.55991 -0.00114 0.00000 -0.06532 -0.06517 -0.62508 D44 2.80079 -0.00167 0.00000 -0.15605 -0.15509 2.64570 D45 3.00152 -0.00080 0.00000 -0.06438 -0.06531 2.93620 D46 0.07903 -0.00134 0.00000 -0.15511 -0.15523 -0.07620 D47 1.19395 -0.00186 0.00000 -0.06668 -0.06780 1.12615 D48 -1.72854 -0.00240 0.00000 -0.15741 -0.15771 -1.88625 D49 3.10276 0.00057 0.00000 0.10177 0.09965 -3.08078 D50 1.15455 0.00062 0.00000 0.11072 0.10934 1.26390 D51 -1.06966 0.00056 0.00000 0.10146 0.10050 -0.96916 D52 0.99866 -0.00126 0.00000 0.11730 0.11663 1.11529 D53 -0.94955 -0.00121 0.00000 0.12625 0.12632 -0.82322 D54 3.10942 -0.00127 0.00000 0.11699 0.11748 -3.05628 D55 -1.12671 -0.00011 0.00000 0.11099 0.11011 -1.01661 D56 -3.07492 -0.00006 0.00000 0.11994 0.11980 -2.95512 D57 0.98405 -0.00012 0.00000 0.11068 0.11096 1.09501 D58 -0.06474 0.00069 0.00000 0.04454 0.04462 -0.02012 D59 -2.93680 -0.00102 0.00000 -0.09221 -0.09153 -3.02833 D60 2.86075 0.00084 0.00000 0.13222 0.13224 2.99300 D61 -0.01131 -0.00087 0.00000 -0.00452 -0.00391 -0.01521 D62 -0.07361 0.00101 0.00000 -0.00046 -0.00131 -0.07492 D63 3.06685 0.00061 0.00000 -0.00302 -0.00425 3.06260 D64 2.01888 -0.00042 0.00000 0.05296 0.04989 2.06877 D65 0.07564 -0.00107 0.00000 0.04303 0.04371 0.11934 D66 -2.61131 -0.00117 0.00000 0.04554 0.04551 -2.56580 D67 -1.12129 0.00010 0.00000 0.05620 0.05362 -1.06767 D68 -3.06453 -0.00056 0.00000 0.04627 0.04743 -3.01710 D69 0.53171 -0.00066 0.00000 0.04878 0.04924 0.58094 D70 0.04446 -0.00056 0.00000 -0.04018 -0.03916 0.00530 D71 -3.07874 -0.00125 0.00000 -0.06025 -0.05885 -3.13759 D72 -1.96047 -0.00158 0.00000 0.06158 0.06430 -1.89617 D73 0.00316 -0.00015 0.00000 0.06692 0.06682 0.06999 D74 2.63576 0.00067 0.00000 0.10554 0.10581 2.74157 D75 1.15771 -0.00069 0.00000 0.08723 0.08935 1.24707 D76 3.12135 0.00074 0.00000 0.09256 0.09187 -3.06996 D77 -0.52924 0.00156 0.00000 0.13119 0.13086 -0.39838 D78 -0.07098 -0.00126 0.00000 -0.13512 -0.13590 -0.20688 D79 1.81804 -0.00062 0.00000 -0.09999 -0.09948 1.71856 D80 -1.80107 -0.00116 0.00000 -0.11526 -0.11436 -1.91543 D81 -1.93576 0.00013 0.00000 -0.10020 -0.10135 -2.03712 D82 -0.04675 0.00077 0.00000 -0.06507 -0.06493 -0.11168 D83 2.61732 0.00023 0.00000 -0.08033 -0.07981 2.53752 D84 1.74571 -0.00092 0.00000 -0.13970 -0.14116 1.60455 D85 -2.64846 -0.00028 0.00000 -0.10457 -0.10474 -2.75320 D86 0.01561 -0.00082 0.00000 -0.11983 -0.11961 -0.10400 Item Value Threshold Converged? Maximum Force 0.015695 0.000450 NO RMS Force 0.002654 0.000300 NO Maximum Displacement 0.417152 0.001800 NO RMS Displacement 0.100661 0.001200 NO Predicted change in Energy=-4.858342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.565968 -0.607397 -1.456256 2 6 0 -3.212158 -1.178282 -1.696660 3 6 0 -2.067450 -0.323368 -1.091448 4 6 0 -2.498803 1.057143 -0.764769 5 6 0 -3.710931 1.231144 -0.134227 6 6 0 -4.778109 0.369971 -0.475084 7 1 0 -1.700132 -0.783593 -0.130769 8 1 0 -3.196087 -2.211996 -1.254438 9 1 0 -3.060557 -1.316601 -2.804636 10 1 0 -5.411667 -1.191258 -1.862997 11 1 0 -1.710918 1.818775 -0.671432 12 1 0 -3.883499 2.092900 0.525690 13 1 0 -5.786240 0.555562 -0.065111 14 1 0 -1.185935 -0.298731 -1.784814 15 6 0 -5.450788 1.820594 -2.837965 16 8 0 -4.913422 3.100760 -2.583926 17 6 0 -3.510139 2.974159 -2.538871 18 6 0 -3.141117 1.548277 -2.782805 19 6 0 -4.330775 0.858939 -3.062847 20 1 0 -2.147453 1.284247 -3.155620 21 1 0 -4.449585 0.024721 -3.757463 22 8 0 -6.672127 1.735524 -2.823784 23 8 0 -2.885299 4.000708 -2.321352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488794 0.000000 3 C 2.540935 1.551617 0.000000 4 C 2.742630 2.524762 1.482766 0.000000 5 C 2.420554 2.914671 2.456381 1.377357 0.000000 6 C 1.401053 2.518241 2.865012 2.398199 1.413037 7 H 3.162432 2.212242 1.126780 2.104315 2.846487 8 H 2.119444 1.124448 2.206197 3.378351 3.657205 9 H 2.141813 1.126821 2.215352 3.179825 3.747676 10 H 1.105233 2.205828 3.540100 3.840077 3.427708 11 H 3.827998 3.505305 2.211855 1.099799 2.152661 12 H 3.418402 4.011255 3.428049 2.157651 1.099042 13 H 2.185594 3.506289 3.956676 3.398286 2.183597 14 H 3.409964 2.210647 1.121799 2.145346 3.382389 15 C 2.930386 3.912454 4.369653 3.687168 3.268754 16 O 3.891374 4.689535 4.695923 3.649121 3.307941 17 C 3.887721 4.247455 3.879441 2.800926 2.976698 18 C 2.904628 2.935793 2.741624 2.173994 2.727678 19 C 2.187828 2.695930 3.225973 2.945601 3.016547 20 H 3.509326 3.053884 2.617562 2.427178 3.402367 21 H 2.389283 2.688001 3.592125 3.718557 3.889590 22 O 3.434431 4.661766 5.333205 4.702806 4.031973 23 O 4.980729 5.226759 4.569373 3.352148 3.624315 6 7 8 9 10 6 C 0.000000 7 H 3.305028 0.000000 8 H 3.126778 2.353900 0.000000 9 H 3.349825 3.047034 1.795331 0.000000 10 H 2.182919 4.116102 2.514169 2.535767 0.000000 11 H 3.397830 2.657960 4.335059 4.025254 4.916876 12 H 2.184115 3.670456 4.708877 4.836632 4.338988 13 H 1.104015 4.300456 3.972753 4.294105 2.534577 14 H 3.881529 1.798709 2.825349 2.364383 4.319668 15 C 2.853069 5.308306 4.883955 3.944149 3.165966 16 O 3.452930 5.606372 5.739525 4.795300 4.380571 17 C 3.556509 4.816200 5.352065 4.322428 4.628532 18 C 3.064918 3.814099 4.059382 2.866094 3.675119 19 C 2.671275 4.267935 3.740120 2.532411 2.609842 20 H 3.865427 3.691312 4.115561 2.778734 4.295822 21 H 3.316796 4.622312 3.583196 2.153236 2.448103 22 O 3.311862 6.190236 5.488954 4.728560 3.328352 23 O 4.491512 5.393775 6.311306 5.342102 5.792161 11 12 13 14 15 11 H 0.000000 12 H 2.495667 0.000000 13 H 4.309476 2.516521 0.000000 14 H 2.449297 4.281959 4.984978 0.000000 15 C 4.322094 3.720849 3.066195 4.877462 0.000000 16 O 3.944255 3.427277 3.685684 5.107766 1.411426 17 C 2.838915 3.210537 4.141224 4.084401 2.277342 18 C 2.564475 3.434222 3.920207 2.868826 2.326323 19 C 3.674752 3.821035 3.346167 3.586584 1.493245 20 H 2.578270 4.149677 4.829389 2.304224 3.361635 21 H 4.499168 4.789908 3.962563 3.827189 2.252342 22 O 5.408618 4.373002 3.128480 5.942724 1.224381 23 O 2.976951 3.569562 5.037371 4.654125 3.406100 16 17 18 19 20 16 O 0.000000 17 C 1.409702 0.000000 18 C 2.364492 1.492924 0.000000 19 C 2.365291 2.328551 1.403174 0.000000 20 H 3.358145 2.256789 1.093650 2.226294 0.000000 21 H 3.324808 3.326667 2.232324 1.092029 2.692291 22 O 2.239296 3.407868 3.536210 2.511471 4.559215 23 O 2.234308 1.221287 2.508545 3.536937 2.935912 21 22 23 21 H 0.000000 22 O 2.956062 0.000000 23 O 4.507536 4.441122 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 -1.453006 1.371934 0.071962 2 6 0 -2.381247 0.524235 -0.725712 3 6 0 -2.377588 -0.966265 -0.294538 4 6 0 -1.189873 -1.321182 0.519073 5 6 0 -0.799436 -0.456333 1.517426 6 6 0 -0.943108 0.932581 1.300751 7 1 0 -3.282445 -1.193959 0.337145 8 1 0 -3.414120 0.954716 -0.615065 9 1 0 -2.124169 0.621541 -1.818492 10 1 0 -1.432070 2.443826 -0.196643 11 1 0 -0.918034 -2.385639 0.569975 12 1 0 -0.275560 -0.826603 2.409809 13 1 0 -0.539907 1.648275 2.038356 14 1 0 -2.444950 -1.635699 -1.192175 15 6 0 1.451690 1.137806 -0.236400 16 8 0 2.190805 0.010582 0.182166 17 6 0 1.497728 -1.139040 -0.248269 18 6 0 0.265576 -0.720205 -0.979842 19 6 0 0.289853 0.680715 -1.055535 20 1 0 -0.211026 -1.390278 -1.700899 21 1 0 -0.079176 1.292728 -1.881238 22 8 0 1.872820 2.226633 0.132672 23 8 0 2.006115 -2.211513 0.039628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2528707 0.8550669 0.6488139 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0641932153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999648 0.024569 0.003601 -0.009324 Ang= 3.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.475873686631E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001846551 0.013857343 0.013344849 2 6 0.012193424 0.006111794 0.006704501 3 6 -0.009036829 -0.013622196 -0.011918913 4 6 0.007125259 -0.000801687 0.001213954 5 6 -0.019406162 -0.005391905 0.002987256 6 6 0.008351517 -0.007486574 -0.004879968 7 1 -0.002256138 -0.002514912 -0.001806487 8 1 0.002764020 0.001373738 0.002070301 9 1 0.002873525 0.000739963 0.003256529 10 1 0.001176101 0.002577163 0.001662843 11 1 0.001992596 0.001102609 -0.000129329 12 1 -0.002269449 0.001691867 -0.001003517 13 1 0.002511595 -0.000368826 -0.002403802 14 1 -0.002104702 -0.002112662 -0.001562526 15 6 -0.007623435 0.000629452 -0.001617272 16 8 0.000072380 -0.004607715 0.000704718 17 6 0.000900034 -0.000955056 0.003598911 18 6 -0.002337008 0.006597825 -0.009527551 19 6 -0.000793128 0.005132892 -0.000954769 20 1 -0.000115380 0.000346429 0.001465451 21 1 -0.000969538 -0.001309640 0.001038602 22 8 0.009258600 0.001028654 -0.001449946 23 8 -0.000460733 -0.002018556 -0.000793834 ------------------------------------------------------------------- Cartesian Forces: Max 0.019406162 RMS 0.005506729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022520222 RMS 0.003105925 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 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 --- -0.10696 -0.00072 0.00507 0.00970 0.01399 Eigenvalues --- 0.01623 0.01874 0.02019 0.02178 0.02520 Eigenvalues --- 0.03266 0.03327 0.03470 0.03628 0.03900 Eigenvalues --- 0.04179 0.04834 0.04932 0.05574 0.06957 Eigenvalues --- 0.07272 0.07459 0.07608 0.07992 0.08454 Eigenvalues --- 0.08723 0.08914 0.09207 0.10015 0.10836 Eigenvalues --- 0.11353 0.12873 0.13927 0.15034 0.15872 Eigenvalues --- 0.16091 0.20339 0.21875 0.24421 0.25003 Eigenvalues --- 0.25347 0.26349 0.27884 0.31145 0.31395 Eigenvalues --- 0.35891 0.36990 0.37154 0.37227 0.37230 Eigenvalues --- 0.37232 0.37233 0.37250 0.37253 0.37275 Eigenvalues --- 0.37701 0.37986 0.38440 0.46191 0.50785 Eigenvalues --- 0.59002 0.80283 0.978241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R13 R4 D83 R23 R11 1 0.59259 0.59223 0.15534 -0.14920 -0.14129 R2 D69 D66 R14 D80 1 -0.13982 -0.12968 -0.12865 0.12396 0.09852 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02903 -0.04636 0.00566 -0.10696 2 R2 0.14559 -0.13982 0.00103 -0.00072 3 R3 0.00057 -0.00469 0.00142 0.00507 4 R4 -0.48774 0.59223 -0.00093 0.00970 5 R5 -0.00060 -0.00927 0.00012 0.01399 6 R6 0.00088 0.00212 0.00040 0.01623 7 R7 0.00092 0.00137 0.00020 0.01874 8 R8 0.03521 -0.02200 -0.00009 0.02019 9 R9 0.00091 -0.00047 -0.00056 0.02178 10 R10 0.00083 0.00559 -0.00006 0.02520 11 R11 0.07650 -0.14129 -0.00090 0.03266 12 R12 0.00048 -0.00138 0.00030 0.03327 13 R13 -0.44678 0.59259 0.00040 0.03470 14 R14 -0.11919 0.12396 0.00075 0.03628 15 R15 0.00047 0.00017 0.00246 0.03900 16 R16 0.00055 -0.00203 0.00372 0.04179 17 R17 0.00232 -0.00770 0.00126 0.04834 18 R18 -0.01316 -0.00519 0.00123 0.04932 19 R19 -0.00055 -0.00381 0.00015 0.05574 20 R20 0.01999 -0.01110 -0.00063 0.06957 21 R21 0.00650 -0.00548 -0.00050 0.07272 22 R22 -0.00060 -0.00474 -0.00031 0.07459 23 R23 0.12635 -0.14920 0.00034 0.07608 24 R24 0.00038 -0.00645 -0.00089 0.07992 25 R25 0.00035 -0.01155 -0.00067 0.08454 26 A1 0.00971 0.02249 -0.00312 0.08723 27 A2 0.01629 0.01245 0.00489 0.08914 28 A3 -0.01773 -0.02419 -0.00143 0.09207 29 A4 -0.02241 -0.00909 -0.00098 0.10015 30 A5 -0.01399 -0.02949 -0.00059 0.10836 31 A6 0.02150 -0.02906 0.00279 0.11353 32 A7 -0.02391 0.00023 -0.00108 0.12873 33 A8 0.00527 -0.00502 -0.00186 0.13927 34 A9 0.00954 0.00308 0.00211 0.15034 35 A10 0.01015 -0.00582 -0.00109 0.15872 36 A11 0.00450 0.01242 0.00001 0.16091 37 A12 -0.00417 -0.00578 -0.00067 0.20339 38 A13 0.01723 0.02402 -0.00191 0.21875 39 A14 0.00449 -0.01649 0.00016 0.24421 40 A15 -0.01333 0.01193 -0.00032 0.25003 41 A16 -0.00574 -0.02918 -0.00028 0.25347 42 A17 -0.00460 0.01168 -0.01409 0.26349 43 A18 0.00141 -0.00519 0.00160 0.27884 44 A19 -0.00464 0.02740 0.01130 0.31145 45 A20 -0.01370 -0.01750 -0.00845 0.31395 46 A21 -0.00829 -0.03663 -0.01589 0.35891 47 A22 0.02056 0.02446 -0.00229 0.36990 48 A23 0.00339 -0.02107 0.00002 0.37154 49 A24 -0.00137 -0.02675 -0.00016 0.37227 50 A25 -0.02974 -0.00508 -0.00004 0.37230 51 A26 0.01543 0.03071 0.00027 0.37232 52 A27 0.01489 -0.02668 -0.00093 0.37233 53 A28 0.03038 0.01943 0.00013 0.37250 54 A29 -0.01571 0.01135 0.00204 0.37253 55 A30 -0.01553 -0.03042 -0.00098 0.37275 56 A31 -0.00525 -0.00658 -0.00659 0.37701 57 A32 0.00146 -0.00227 0.01166 0.37986 58 A33 0.00370 0.00886 -0.00295 0.38440 59 A34 0.01874 -0.02320 -0.01986 0.46191 60 A35 0.01344 -0.00685 0.00100 0.50785 61 A36 -0.00813 -0.00030 -0.00815 0.59002 62 A37 -0.00534 0.00714 0.00541 0.80283 63 A38 0.08331 -0.04938 -0.00879 0.97824 64 A39 0.02689 -0.02504 0.000001000.00000 65 A40 -0.07902 -0.03107 0.000001000.00000 66 A41 -0.04475 0.02137 0.000001000.00000 67 A42 0.00101 -0.00233 0.000001000.00000 68 A43 0.03533 0.03242 0.000001000.00000 69 A44 -0.08254 -0.00481 0.000001000.00000 70 A45 0.02527 -0.02872 0.000001000.00000 71 A46 0.05149 -0.07739 0.000001000.00000 72 A47 0.01026 0.01815 0.000001000.00000 73 A48 0.01622 0.01391 0.000001000.00000 74 A49 -0.02887 0.02574 0.000001000.00000 75 D1 0.03676 0.07966 0.000001000.00000 76 D2 0.03797 0.06890 0.000001000.00000 77 D3 0.04065 0.06105 0.000001000.00000 78 D4 0.02795 -0.01037 0.000001000.00000 79 D5 0.02915 -0.02112 0.000001000.00000 80 D6 0.03184 -0.02898 0.000001000.00000 81 D7 0.01045 0.03249 0.000001000.00000 82 D8 0.01166 0.02173 0.000001000.00000 83 D9 0.01434 0.01388 0.000001000.00000 84 D10 -0.05969 -0.08918 0.000001000.00000 85 D11 -0.06808 -0.08859 0.000001000.00000 86 D12 -0.04343 0.00936 0.000001000.00000 87 D13 -0.05181 0.00996 0.000001000.00000 88 D14 -0.03140 -0.04526 0.000001000.00000 89 D15 -0.03978 -0.04467 0.000001000.00000 90 D16 -0.09896 0.01377 0.000001000.00000 91 D17 -0.11168 0.02087 0.000001000.00000 92 D18 -0.12217 0.01945 0.000001000.00000 93 D19 -0.09215 0.03144 0.000001000.00000 94 D20 -0.10488 0.03854 0.000001000.00000 95 D21 -0.11537 0.03712 0.000001000.00000 96 D22 -0.11470 0.00985 0.000001000.00000 97 D23 -0.12742 0.01695 0.000001000.00000 98 D24 -0.13791 0.01553 0.000001000.00000 99 D25 -0.00865 0.00447 0.000001000.00000 100 D26 -0.00154 -0.02798 0.000001000.00000 101 D27 -0.00519 -0.03718 0.000001000.00000 102 D28 -0.00647 0.01492 0.000001000.00000 103 D29 0.00063 -0.01753 0.000001000.00000 104 D30 -0.00301 -0.02673 0.000001000.00000 105 D31 -0.01015 0.01811 0.000001000.00000 106 D32 -0.00304 -0.01434 0.000001000.00000 107 D33 -0.00669 -0.02354 0.000001000.00000 108 D34 0.03340 -0.08256 0.000001000.00000 109 D35 0.04392 0.01072 0.000001000.00000 110 D36 0.03517 -0.04302 0.000001000.00000 111 D37 0.02128 -0.05709 0.000001000.00000 112 D38 0.03181 0.03619 0.000001000.00000 113 D39 0.02306 -0.01755 0.000001000.00000 114 D40 0.02504 -0.04098 0.000001000.00000 115 D41 0.03556 0.05230 0.000001000.00000 116 D42 0.02682 -0.00144 0.000001000.00000 117 D43 -0.05053 0.08689 0.000001000.00000 118 D44 -0.05666 0.09821 0.000001000.00000 119 D45 -0.05297 0.00050 0.000001000.00000 120 D46 -0.05910 0.01183 0.000001000.00000 121 D47 -0.05932 0.03882 0.000001000.00000 122 D48 -0.06545 0.05014 0.000001000.00000 123 D49 -0.11418 0.02876 0.000001000.00000 124 D50 -0.10788 0.03321 0.000001000.00000 125 D51 -0.11931 0.01778 0.000001000.00000 126 D52 -0.10829 0.01224 0.000001000.00000 127 D53 -0.10199 0.01670 0.000001000.00000 128 D54 -0.11343 0.00127 0.000001000.00000 129 D55 -0.13014 -0.00136 0.000001000.00000 130 D56 -0.12384 0.00310 0.000001000.00000 131 D57 -0.13528 -0.01234 0.000001000.00000 132 D58 0.07816 0.00464 0.000001000.00000 133 D59 0.08651 0.00080 0.000001000.00000 134 D60 0.08432 -0.00224 0.000001000.00000 135 D61 0.09267 -0.00609 0.000001000.00000 136 D62 0.04246 -0.01454 0.000001000.00000 137 D63 0.02273 -0.01368 0.000001000.00000 138 D64 0.02671 -0.03725 0.000001000.00000 139 D65 0.02959 -0.01024 0.000001000.00000 140 D66 0.04289 -0.12865 0.000001000.00000 141 D67 0.05171 -0.03828 0.000001000.00000 142 D68 0.05458 -0.01127 0.000001000.00000 143 D69 0.06788 -0.12968 0.000001000.00000 144 D70 -0.09811 0.03799 0.000001000.00000 145 D71 -0.11778 0.03174 0.000001000.00000 146 D72 0.06559 -0.00324 0.000001000.00000 147 D73 0.11466 -0.04360 0.000001000.00000 148 D74 0.10795 0.06371 0.000001000.00000 149 D75 0.09052 0.00469 0.000001000.00000 150 D76 0.13959 -0.03567 0.000001000.00000 151 D77 0.13288 0.07164 0.000001000.00000 152 D78 0.07814 -0.01487 0.000001000.00000 153 D79 0.00041 -0.02502 0.000001000.00000 154 D80 0.00244 0.09852 0.000001000.00000 155 D81 -0.00768 0.04196 0.000001000.00000 156 D82 -0.08541 0.03181 0.000001000.00000 157 D83 -0.08339 0.15534 0.000001000.00000 158 D84 0.01309 -0.05998 0.000001000.00000 159 D85 -0.06464 -0.07013 0.000001000.00000 160 D86 -0.06262 0.05341 0.000001000.00000 RFO step: Lambda0=2.983467482D-04 Lambda=-5.26909457D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10791078 RMS(Int)= 0.00480358 Iteration 2 RMS(Cart)= 0.00662203 RMS(Int)= 0.00127240 Iteration 3 RMS(Cart)= 0.00001714 RMS(Int)= 0.00127234 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81341 0.00421 0.00000 0.00320 0.00312 2.81654 R2 2.64761 -0.01570 0.00000 -0.01207 -0.01145 2.63616 R3 2.08859 -0.00287 0.00000 -0.00404 -0.00404 2.08455 R4 4.13440 0.00431 0.00000 -0.02477 -0.02548 4.10891 R5 2.93213 -0.02252 0.00000 -0.03980 -0.03954 2.89259 R6 2.12490 -0.00041 0.00000 0.00171 0.00171 2.12661 R7 2.12938 -0.00291 0.00000 -0.00535 -0.00535 2.12403 R8 2.80202 0.00664 0.00000 0.01118 0.01156 2.81358 R9 2.12931 -0.00125 0.00000 -0.00027 -0.00027 2.12904 R10 2.11989 -0.00073 0.00000 0.00026 0.00026 2.12016 R11 2.60283 0.01137 0.00000 0.02306 0.02327 2.62609 R12 2.07832 0.00218 0.00000 0.00353 0.00353 2.08185 R13 4.10825 0.00287 0.00000 -0.02266 -0.02266 4.08559 R14 2.67025 -0.01211 0.00000 -0.02402 -0.02316 2.64709 R15 2.07689 0.00108 0.00000 0.00248 0.00248 2.07937 R16 2.08629 -0.00325 0.00000 -0.00449 -0.00449 2.08179 R17 2.66721 -0.00306 0.00000 -0.00391 -0.00291 2.66430 R18 2.82182 -0.00252 0.00000 -0.00587 -0.00650 2.81532 R19 2.31374 -0.00932 0.00000 -0.00581 -0.00581 2.30794 R20 2.66395 -0.00039 0.00000 -0.00158 -0.00031 2.66364 R21 2.82122 -0.00370 0.00000 -0.00413 -0.00432 2.81689 R22 2.30790 -0.00207 0.00000 -0.00123 -0.00123 2.30666 R23 2.65161 -0.00268 0.00000 0.01076 0.00819 2.65980 R24 2.06670 -0.00069 0.00000 -0.00082 -0.00082 2.06588 R25 2.06364 0.00045 0.00000 0.00137 0.00137 2.06501 A1 2.11562 0.00193 0.00000 -0.00664 -0.00879 2.10683 A2 2.01951 0.00014 0.00000 0.00563 0.00672 2.02623 A3 1.61148 0.00119 0.00000 0.02131 0.01928 1.63076 A4 2.10643 -0.00240 0.00000 -0.01200 -0.01181 2.09462 A5 1.63383 0.00156 0.00000 0.04315 0.04330 1.67713 A6 1.73764 -0.00156 0.00000 -0.02351 -0.02188 1.71576 A7 1.97861 0.00179 0.00000 0.00658 0.00197 1.98057 A8 1.87759 0.00124 0.00000 0.00150 0.00268 1.88027 A9 1.90518 0.00140 0.00000 0.00956 0.01126 1.91643 A10 1.92046 -0.00283 0.00000 -0.01350 -0.01153 1.90893 A11 1.93040 -0.00248 0.00000 -0.00957 -0.00888 1.92152 A12 1.84620 0.00094 0.00000 0.00578 0.00497 1.85117 A13 1.96525 -0.00069 0.00000 0.01856 0.01419 1.97943 A14 1.92624 -0.00305 0.00000 -0.01793 -0.01670 1.90954 A15 1.92916 -0.00087 0.00000 -0.00893 -0.00774 1.92143 A16 1.86217 0.00187 0.00000 0.00449 0.00609 1.86826 A17 1.92232 0.00221 0.00000 0.00005 0.00130 1.92362 A18 1.85436 0.00066 0.00000 0.00321 0.00242 1.85677 A19 2.06518 -0.00199 0.00000 0.01954 0.01845 2.08363 A20 2.04323 0.00083 0.00000 -0.01127 -0.01038 2.03284 A21 1.66270 0.00139 0.00000 0.00444 0.00369 1.66639 A22 2.09915 0.00149 0.00000 -0.00357 -0.00325 2.09590 A23 1.70762 -0.00074 0.00000 -0.01713 -0.01789 1.68974 A24 1.70519 -0.00142 0.00000 0.00175 0.00286 1.70805 A25 2.06828 -0.00339 0.00000 -0.00339 -0.00477 2.06351 A26 2.10844 0.00309 0.00000 -0.00106 -0.00063 2.10782 A27 2.09916 0.00027 0.00000 0.00038 0.00065 2.09981 A28 2.07114 0.00292 0.00000 -0.00361 -0.00458 2.06655 A29 2.11250 -0.00220 0.00000 -0.00589 -0.00566 2.10683 A30 2.09164 -0.00073 0.00000 0.00556 0.00574 2.09738 A31 1.90250 -0.00112 0.00000 0.00155 -0.00051 1.90199 A32 2.02719 0.00044 0.00000 -0.00023 0.00076 2.02795 A33 2.35349 0.00068 0.00000 -0.00126 -0.00029 2.35320 A34 1.87894 0.00093 0.00000 0.00533 0.00491 1.88385 A35 1.90351 -0.00089 0.00000 0.00070 -0.00069 1.90281 A36 2.02584 0.00123 0.00000 0.00059 0.00128 2.02711 A37 2.35384 -0.00034 0.00000 -0.00128 -0.00058 2.35325 A38 1.70836 0.00079 0.00000 0.01961 0.02230 1.73066 A39 1.90157 -0.00232 0.00000 -0.00598 -0.01028 1.89129 A40 1.56425 -0.00030 0.00000 -0.00887 -0.00744 1.55681 A41 1.86738 0.00028 0.00000 0.00024 -0.00051 1.86687 A42 2.10698 -0.00003 0.00000 -0.00464 -0.00425 2.10274 A43 2.19405 0.00070 0.00000 0.00288 0.00341 2.19746 A44 1.81358 0.00020 0.00000 -0.04425 -0.04133 1.77225 A45 1.84819 -0.00127 0.00000 0.02156 0.01685 1.86504 A46 1.51417 0.00109 0.00000 0.01389 0.01546 1.52963 A47 1.86448 0.00104 0.00000 0.00476 0.00433 1.86881 A48 2.10152 -0.00071 0.00000 0.00139 0.00172 2.10324 A49 2.20741 -0.00044 0.00000 -0.00412 -0.00383 2.20358 D1 -0.29417 -0.00138 0.00000 -0.15814 -0.15847 -0.45264 D2 1.83326 -0.00294 0.00000 -0.16993 -0.16989 1.66337 D3 -2.45444 -0.00047 0.00000 -0.15755 -0.15682 -2.61126 D4 -3.13171 0.00025 0.00000 -0.10995 -0.11079 3.04069 D5 -1.00428 -0.00130 0.00000 -0.12174 -0.12221 -1.12649 D6 0.99121 0.00116 0.00000 -0.10935 -0.10914 0.88207 D7 1.37517 0.00138 0.00000 -0.09510 -0.09699 1.27818 D8 -2.78059 -0.00018 0.00000 -0.10690 -0.10842 -2.88901 D9 -0.78510 0.00229 0.00000 -0.09451 -0.09535 -0.88045 D10 0.48815 0.00095 0.00000 0.07361 0.07272 0.56087 D11 -2.78847 0.00088 0.00000 0.04063 0.03938 -2.74910 D12 -2.97251 -0.00028 0.00000 0.02612 0.02640 -2.94611 D13 0.03405 -0.00034 0.00000 -0.00686 -0.00695 0.02710 D14 -1.16865 -0.00164 0.00000 0.02286 0.02482 -1.14383 D15 1.83791 -0.00170 0.00000 -0.01012 -0.00853 1.82938 D16 -2.90803 -0.00051 0.00000 -0.11795 -0.11633 -3.02436 D17 -0.94679 0.00024 0.00000 -0.12251 -0.12235 -1.06914 D18 1.27121 -0.00007 0.00000 -0.11937 -0.11854 1.15267 D19 -0.78769 0.00168 0.00000 -0.11879 -0.11790 -0.90559 D20 1.17355 0.00243 0.00000 -0.12335 -0.12391 1.04964 D21 -2.89163 0.00212 0.00000 -0.12021 -0.12011 -3.01174 D22 1.34080 -0.00070 0.00000 -0.12511 -0.12411 1.21669 D23 -2.98114 0.00005 0.00000 -0.12967 -0.13013 -3.11127 D24 -0.76314 -0.00026 0.00000 -0.12653 -0.12632 -0.88946 D25 -0.30043 0.00083 0.00000 0.17074 0.17056 -0.12987 D26 1.77837 0.00066 0.00000 0.17636 0.17602 1.95439 D27 -2.45860 -0.00091 0.00000 0.16388 0.16438 -2.29422 D28 -2.40375 0.00005 0.00000 0.17403 0.17403 -2.22972 D29 -0.32495 -0.00011 0.00000 0.17965 0.17949 -0.14546 D30 1.72126 -0.00169 0.00000 0.16717 0.16784 1.88911 D31 1.84599 0.00208 0.00000 0.18079 0.17998 2.02597 D32 -2.35839 0.00192 0.00000 0.18641 0.18544 -2.17295 D33 -0.31218 0.00034 0.00000 0.17393 0.17380 -0.13838 D34 0.76998 -0.00230 0.00000 -0.11991 -0.12036 0.64963 D35 -2.77789 -0.00111 0.00000 -0.10888 -0.10873 -2.88662 D36 -1.00757 -0.00182 0.00000 -0.10671 -0.10557 -1.11314 D37 -1.34577 0.00064 0.00000 -0.11187 -0.11232 -1.45809 D38 1.38953 0.00183 0.00000 -0.10083 -0.10069 1.28885 D39 -3.12333 0.00112 0.00000 -0.09867 -0.09753 3.06233 D40 2.93195 -0.00227 0.00000 -0.11812 -0.11916 2.81279 D41 -0.61593 -0.00108 0.00000 -0.10708 -0.10753 -0.72346 D42 1.15440 -0.00179 0.00000 -0.10491 -0.10438 1.05002 D43 -0.62508 0.00155 0.00000 0.03319 0.03325 -0.59183 D44 2.64570 0.00173 0.00000 0.06905 0.06967 2.71537 D45 2.93620 0.00052 0.00000 0.02338 0.02264 2.95884 D46 -0.07620 0.00070 0.00000 0.05924 0.05906 -0.01715 D47 1.12615 0.00226 0.00000 0.03317 0.03137 1.15752 D48 -1.88625 0.00244 0.00000 0.06904 0.06779 -1.81847 D49 -3.08078 -0.00104 0.00000 -0.10986 -0.11169 3.09072 D50 1.26390 -0.00102 0.00000 -0.11670 -0.11751 1.14639 D51 -0.96916 -0.00105 0.00000 -0.11447 -0.11552 -1.08468 D52 1.11529 0.00085 0.00000 -0.12769 -0.12807 0.98722 D53 -0.82322 0.00087 0.00000 -0.13453 -0.13389 -0.95712 D54 -3.05628 0.00084 0.00000 -0.13230 -0.13190 3.09500 D55 -1.01661 -0.00016 0.00000 -0.12019 -0.12107 -1.13767 D56 -2.95512 -0.00015 0.00000 -0.12703 -0.12689 -3.08201 D57 1.09501 -0.00018 0.00000 -0.12480 -0.12490 0.97011 D58 -0.02012 0.00012 0.00000 -0.00497 -0.00514 -0.02526 D59 -3.02833 0.00031 0.00000 0.02850 0.02892 -2.99941 D60 2.99300 0.00016 0.00000 -0.04075 -0.04148 2.95152 D61 -0.01521 0.00034 0.00000 -0.00728 -0.00742 -0.02264 D62 -0.07492 0.00056 0.00000 0.05029 0.04946 -0.02547 D63 3.06260 -0.00022 0.00000 0.06370 0.06243 3.12503 D64 2.06877 -0.00253 0.00000 -0.08407 -0.08759 1.98118 D65 0.11934 -0.00160 0.00000 -0.09117 -0.09053 0.02881 D66 -2.56580 -0.00131 0.00000 -0.09395 -0.09377 -2.65957 D67 -1.06767 -0.00154 0.00000 -0.10105 -0.10400 -1.17167 D68 -3.01710 -0.00061 0.00000 -0.10815 -0.10694 -3.12404 D69 0.58094 -0.00031 0.00000 -0.11092 -0.11018 0.47076 D70 0.00530 0.00069 0.00000 0.00655 0.00763 0.01292 D71 -3.13759 0.00022 0.00000 0.00944 0.01095 -3.12664 D72 -1.89617 0.00043 0.00000 -0.06556 -0.06227 -1.95844 D73 0.06999 -0.00170 0.00000 -0.06434 -0.06481 0.00518 D74 2.74157 0.00031 0.00000 -0.06616 -0.06616 2.67541 D75 1.24707 0.00102 0.00000 -0.06923 -0.06648 1.18058 D76 -3.06996 -0.00110 0.00000 -0.06801 -0.06902 -3.13898 D77 -0.39838 0.00090 0.00000 -0.06982 -0.07037 -0.46875 D78 -0.20688 0.00181 0.00000 0.14996 0.14994 -0.05694 D79 1.71856 0.00192 0.00000 0.11141 0.11239 1.83095 D80 -1.91543 0.00155 0.00000 0.11652 0.11797 -1.79746 D81 -2.03712 0.00173 0.00000 0.13008 0.12912 -1.90799 D82 -0.11168 0.00185 0.00000 0.09153 0.09158 -0.02010 D83 2.53752 0.00148 0.00000 0.09664 0.09715 2.63467 D84 1.60455 -0.00014 0.00000 0.13466 0.13332 1.73786 D85 -2.75320 -0.00003 0.00000 0.09612 0.09577 -2.65743 D86 -0.10400 -0.00039 0.00000 0.10122 0.10134 -0.00266 Item Value Threshold Converged? Maximum Force 0.022520 0.000450 NO RMS Force 0.003106 0.000300 NO Maximum Displacement 0.486514 0.001800 NO RMS Displacement 0.107499 0.001200 NO Predicted change in Energy=-3.914474D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.581035 -0.540736 -1.444021 2 6 0 -3.262772 -1.208368 -1.638657 3 6 0 -2.075743 -0.361923 -1.172281 4 6 0 -2.454635 1.023816 -0.781199 5 6 0 -3.659667 1.241498 -0.124165 6 6 0 -4.750409 0.426502 -0.453177 7 1 0 -1.604923 -0.842957 -0.268817 8 1 0 -3.280270 -2.175653 -1.063789 9 1 0 -3.134827 -1.490901 -2.719006 10 1 0 -5.457851 -1.069056 -1.854983 11 1 0 -1.630550 1.747579 -0.677669 12 1 0 -3.799923 2.125070 0.516466 13 1 0 -5.751791 0.654079 -0.054371 14 1 0 -1.283905 -0.337745 -1.966732 15 6 0 -5.443409 1.753620 -2.939309 16 8 0 -5.001454 3.040029 -2.568356 17 6 0 -3.599195 2.994885 -2.432603 18 6 0 -3.124490 1.617765 -2.749135 19 6 0 -4.261857 0.856957 -3.078752 20 1 0 -2.111770 1.453438 -3.126650 21 1 0 -4.292263 0.000687 -3.756978 22 8 0 -6.648820 1.617850 -3.081236 23 8 0 -3.057597 4.035762 -2.096162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490447 0.000000 3 C 2.526322 1.530691 0.000000 4 C 2.721899 2.524077 1.488884 0.000000 5 C 2.401519 2.907414 2.485622 1.389669 0.000000 6 C 1.394994 2.508231 2.879680 2.394778 1.400780 7 H 3.213983 2.181387 1.126638 2.114093 2.930503 8 H 2.123563 1.125353 2.179971 3.316343 3.564233 9 H 2.149400 1.123988 2.188290 3.246777 3.804558 10 H 1.103095 2.210108 3.522041 3.814765 3.401155 11 H 3.811698 3.510737 2.211976 1.101666 2.163285 12 H 3.400024 4.005608 3.465515 2.169446 1.100354 13 H 2.174714 3.489109 3.974331 3.396501 2.174147 14 H 3.344473 2.186672 1.121938 2.151731 3.396073 15 C 2.871175 3.901313 4.351906 3.758034 3.371800 16 O 3.776607 4.683613 4.699158 3.707470 3.318008 17 C 3.800252 4.290788 3.895828 2.814651 2.899466 18 C 2.912726 3.039624 2.739618 2.162002 2.705264 19 C 2.174343 2.708803 3.146330 2.927907 3.039751 20 H 3.592387 3.259469 2.667657 2.408998 3.384645 21 H 2.392969 2.647442 3.424194 3.644026 3.890645 22 O 3.408181 4.640459 5.336351 4.820190 4.221486 23 O 4.867287 5.268046 4.599698 3.341333 3.472631 6 7 8 9 10 6 C 0.000000 7 H 3.396998 0.000000 8 H 3.050469 2.283604 0.000000 9 H 3.379426 2.960383 1.797160 0.000000 10 H 2.168462 4.172780 2.567568 2.514146 0.000000 11 H 3.395462 2.622727 4.273455 4.113109 4.895686 12 H 2.174573 3.774106 4.611232 4.897538 4.309865 13 H 1.101637 4.414025 3.890337 4.306939 2.509542 14 H 3.858960 1.800335 2.859840 2.306860 4.239001 15 C 2.902127 5.348618 4.861680 3.988107 3.023817 16 O 3.371577 5.648175 5.694693 4.902685 4.195448 17 C 3.440932 4.836126 5.358155 4.518843 4.505981 18 C 3.055183 3.810015 4.153875 3.108830 3.669208 19 C 2.705110 4.224304 3.770983 2.629078 2.576343 20 H 3.894159 3.701018 4.334869 3.143557 4.379084 21 H 3.362487 4.483392 3.607472 2.154502 2.473971 22 O 3.453979 6.277433 5.459660 4.705708 3.184583 23 O 4.311818 5.408451 6.300559 5.562185 5.646110 11 12 13 14 15 11 H 0.000000 12 H 2.504923 0.000000 13 H 4.309161 2.509872 0.000000 14 H 2.475969 4.308373 4.960126 0.000000 15 C 4.433165 3.844659 3.102734 4.756174 0.000000 16 O 4.075306 3.434670 3.546250 5.058803 1.409886 17 C 2.917383 3.081214 3.971024 4.084609 2.280047 18 C 2.557280 3.373087 3.884991 2.797129 2.330667 19 C 3.671809 3.840193 3.377565 3.395895 1.489803 20 H 2.513086 4.071025 4.829869 2.288910 3.350378 21 H 4.429276 4.797679 4.033168 3.517064 2.250887 22 O 5.565698 4.617028 3.300823 5.817971 1.221307 23 O 3.047025 3.320785 4.781566 4.721261 3.407517 16 17 18 19 20 16 O 0.000000 17 C 1.409538 0.000000 18 C 2.361887 1.490636 0.000000 19 C 2.360786 2.329670 1.407508 0.000000 20 H 3.343537 2.251709 1.093218 2.231806 0.000000 21 H 3.339666 3.346570 2.234811 1.092755 2.694874 22 O 2.235946 3.408396 3.539942 2.505305 4.540255 23 O 2.234510 1.220634 2.505505 3.538436 2.936817 21 22 23 21 H 0.000000 22 O 2.936869 0.000000 23 O 4.534814 4.439995 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 -1.335391 1.374209 0.258852 2 6 0 -2.383421 0.730410 -0.582925 3 6 0 -2.414875 -0.794773 -0.457063 4 6 0 -1.285083 -1.345992 0.340749 5 6 0 -0.831132 -0.647427 1.453006 6 6 0 -0.871272 0.752343 1.418112 7 1 0 -3.366640 -1.108389 0.057815 8 1 0 -3.379547 1.151310 -0.271486 9 1 0 -2.243167 1.026364 -1.658142 10 1 0 -1.208083 2.462028 0.127467 11 1 0 -1.110881 -2.430871 0.261003 12 1 0 -0.309668 -1.167833 2.270339 13 1 0 -0.398651 1.339980 2.221179 14 1 0 -2.436142 -1.265136 -1.475421 15 6 0 1.481969 1.130216 -0.237729 16 8 0 2.173950 -0.019743 0.194169 17 6 0 1.459351 -1.149672 -0.252381 18 6 0 0.264497 -0.696766 -1.019971 19 6 0 0.288960 0.710519 -1.025191 20 1 0 -0.170670 -1.333295 -1.794947 21 1 0 -0.119712 1.361088 -1.802277 22 8 0 1.965748 2.203862 0.086054 23 8 0 1.922994 -2.235827 0.056243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2561615 0.8562559 0.6495271 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3483938518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999246 -0.034816 -0.001912 0.017075 Ang= -4.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.510855766358E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142611 0.003607485 0.003690913 2 6 0.003435806 0.002137180 0.001911596 3 6 -0.003057703 -0.003463571 -0.002442518 4 6 0.001141980 -0.000553127 0.000481250 5 6 -0.003677898 -0.001322661 0.000400324 6 6 0.001513599 -0.002331505 -0.002521043 7 1 -0.000669713 -0.000711046 -0.000530434 8 1 0.000651950 0.000514749 0.000818472 9 1 0.000769627 0.000193532 0.000954651 10 1 0.000406034 0.000393480 0.000509497 11 1 0.000445758 0.000348646 -0.000085943 12 1 -0.000362701 0.000087921 0.000118670 13 1 0.000687292 -0.000174636 -0.000588409 14 1 -0.000720945 -0.000322389 -0.000512835 15 6 -0.000890765 0.000394706 -0.000751619 16 8 0.000271895 -0.001424121 0.000722141 17 6 -0.000527806 -0.000626024 0.000914807 18 6 -0.001578154 0.001869814 -0.003116319 19 6 0.000446140 0.001477169 -0.000037779 20 1 0.000102709 -0.000310081 0.000953424 21 1 -0.000419022 0.000134505 -0.000183238 22 8 0.002031534 0.000286414 -0.000010683 23 8 0.000142995 -0.000206438 -0.000694926 ------------------------------------------------------------------- Cartesian Forces: Max 0.003690913 RMS 0.001434628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006398295 RMS 0.000831446 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 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10577 0.00123 0.00412 0.00580 0.01254 Eigenvalues --- 0.01495 0.01831 0.02017 0.02181 0.02522 Eigenvalues --- 0.03254 0.03315 0.03481 0.03573 0.03996 Eigenvalues --- 0.04088 0.04844 0.04938 0.05551 0.06963 Eigenvalues --- 0.07254 0.07457 0.07687 0.07930 0.08505 Eigenvalues --- 0.08740 0.09043 0.09257 0.10085 0.10870 Eigenvalues --- 0.11449 0.12896 0.13729 0.14972 0.15777 Eigenvalues --- 0.16023 0.20547 0.21889 0.24436 0.25003 Eigenvalues --- 0.25381 0.26694 0.27893 0.31262 0.31624 Eigenvalues --- 0.36076 0.36996 0.37162 0.37226 0.37230 Eigenvalues --- 0.37232 0.37234 0.37250 0.37254 0.37276 Eigenvalues --- 0.37720 0.38152 0.38465 0.46678 0.50798 Eigenvalues --- 0.59072 0.80302 0.978621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R13 R4 D83 R23 D69 1 0.59303 0.59126 0.15691 -0.14938 -0.14168 R2 R11 D66 R14 D80 1 -0.14061 -0.14057 -0.13699 0.12403 0.09332 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03012 -0.04415 0.00198 -0.10577 2 R2 0.15034 -0.14061 0.00022 0.00123 3 R3 -0.00013 -0.00460 0.00155 0.00412 4 R4 -0.49433 0.59126 0.00028 0.00580 5 R5 -0.00063 -0.00656 -0.00004 0.01254 6 R6 -0.00022 0.00259 0.00013 0.01495 7 R7 -0.00021 0.00132 -0.00012 0.01831 8 R8 0.03703 -0.02513 0.00001 0.02017 9 R9 -0.00023 -0.00066 -0.00022 0.02181 10 R10 -0.00021 0.00588 0.00019 0.02522 11 R11 0.07570 -0.14057 0.00035 0.03254 12 R12 -0.00013 -0.00169 0.00026 0.03315 13 R13 -0.45105 0.59303 -0.00013 0.03481 14 R14 -0.11711 0.12403 0.00026 0.03573 15 R15 -0.00012 0.00006 0.00043 0.03996 16 R16 -0.00013 -0.00193 0.00107 0.04088 17 R17 0.00177 -0.00669 0.00029 0.04844 18 R18 -0.01334 -0.00391 0.00025 0.04938 19 R19 0.00015 -0.00343 0.00030 0.05551 20 R20 0.02053 -0.01161 -0.00033 0.06963 21 R21 0.00848 -0.00608 -0.00012 0.07254 22 R22 0.00015 -0.00445 0.00009 0.07457 23 R23 0.12650 -0.14938 0.00006 0.07687 24 R24 -0.00009 -0.00662 0.00049 0.07930 25 R25 -0.00009 -0.01165 -0.00022 0.08505 26 A1 0.00989 0.02461 -0.00050 0.08740 27 A2 0.01674 0.01067 -0.00130 0.09043 28 A3 -0.01610 -0.02439 -0.00039 0.09257 29 A4 -0.02479 -0.00524 -0.00036 0.10085 30 A5 -0.01336 -0.03204 -0.00054 0.10870 31 A6 0.02578 -0.02752 0.00056 0.11449 32 A7 -0.02730 0.00586 -0.00083 0.12896 33 A8 0.00587 -0.00966 0.00040 0.13729 34 A9 0.01067 0.00343 -0.00035 0.14972 35 A10 0.01058 -0.00736 -0.00018 0.15777 36 A11 0.00558 0.01333 -0.00003 0.16023 37 A12 -0.00386 -0.00713 0.00006 0.20547 38 A13 0.02150 0.01831 -0.00066 0.21889 39 A14 0.00331 -0.01270 -0.00003 0.24436 40 A15 -0.01541 0.01369 -0.00009 0.25003 41 A16 -0.00619 -0.02649 -0.00030 0.25381 42 A17 -0.00657 0.01148 -0.00364 0.26694 43 A18 0.00270 -0.00739 0.00027 0.27893 44 A19 -0.00528 0.02616 0.00107 0.31262 45 A20 -0.01590 -0.01471 0.00307 0.31624 46 A21 -0.00576 -0.04058 -0.00308 0.36076 47 A22 0.02129 0.02260 -0.00045 0.36996 48 A23 0.00275 -0.01771 0.00022 0.37162 49 A24 0.00209 -0.02791 0.00008 0.37226 50 A25 -0.03312 -0.00258 0.00001 0.37230 51 A26 0.01692 0.02960 0.00008 0.37232 52 A27 0.01685 -0.02722 -0.00018 0.37234 53 A28 0.03276 0.01840 0.00028 0.37250 54 A29 -0.01660 0.01244 -0.00055 0.37254 55 A30 -0.01713 -0.02845 -0.00024 0.37276 56 A31 -0.00529 -0.00559 -0.00063 0.37720 57 A32 0.00337 -0.00268 0.00303 0.38152 58 A33 0.00214 0.00823 -0.00082 0.38465 59 A34 0.01821 -0.02348 -0.00555 0.46678 60 A35 0.01685 -0.00842 0.00031 0.50798 61 A36 -0.00807 0.00069 -0.00403 0.59072 62 A37 -0.00874 0.00775 0.00134 0.80302 63 A38 0.09145 -0.05673 -0.00203 0.97862 64 A39 0.02053 -0.02258 0.000001000.00000 65 A40 -0.07593 -0.03007 0.000001000.00000 66 A41 -0.04491 0.02295 0.000001000.00000 67 A42 -0.00048 -0.00108 0.000001000.00000 68 A43 0.03480 0.03168 0.000001000.00000 69 A44 -0.08373 -0.00146 0.000001000.00000 70 A45 0.02100 -0.02531 0.000001000.00000 71 A46 0.06158 -0.08301 0.000001000.00000 72 A47 0.01468 0.01488 0.000001000.00000 73 A48 0.01455 0.01117 0.000001000.00000 74 A49 -0.03416 0.03096 0.000001000.00000 75 D1 0.02803 0.08217 0.000001000.00000 76 D2 0.02812 0.06983 0.000001000.00000 77 D3 0.03232 0.05789 0.000001000.00000 78 D4 0.02745 -0.00822 0.000001000.00000 79 D5 0.02753 -0.02055 0.000001000.00000 80 D6 0.03174 -0.03249 0.000001000.00000 81 D7 0.00406 0.03351 0.000001000.00000 82 D8 0.00414 0.02118 0.000001000.00000 83 D9 0.00835 0.00923 0.000001000.00000 84 D10 -0.05344 -0.09226 0.000001000.00000 85 D11 -0.06158 -0.07889 0.000001000.00000 86 D12 -0.04421 0.00512 0.000001000.00000 87 D13 -0.05235 0.01849 0.000001000.00000 88 D14 -0.02813 -0.04848 0.000001000.00000 89 D15 -0.03627 -0.03511 0.000001000.00000 90 D16 -0.09503 0.00762 0.000001000.00000 91 D17 -0.10598 0.01471 0.000001000.00000 92 D18 -0.11691 0.01398 0.000001000.00000 93 D19 -0.08941 0.02431 0.000001000.00000 94 D20 -0.10036 0.03140 0.000001000.00000 95 D21 -0.11129 0.03067 0.000001000.00000 96 D22 -0.11265 0.00538 0.000001000.00000 97 D23 -0.12360 0.01247 0.000001000.00000 98 D24 -0.13452 0.01174 0.000001000.00000 99 D25 -0.00144 0.00440 0.000001000.00000 100 D26 0.00695 -0.02615 0.000001000.00000 101 D27 0.00328 -0.03464 0.000001000.00000 102 D28 0.00163 0.01805 0.000001000.00000 103 D29 0.01002 -0.01250 0.000001000.00000 104 D30 0.00635 -0.02099 0.000001000.00000 105 D31 -0.00303 0.02333 0.000001000.00000 106 D32 0.00536 -0.00723 0.000001000.00000 107 D33 0.00169 -0.01572 0.000001000.00000 108 D34 0.03341 -0.08355 0.000001000.00000 109 D35 0.03857 0.01176 0.000001000.00000 110 D36 0.03471 -0.04429 0.000001000.00000 111 D37 0.02031 -0.06073 0.000001000.00000 112 D38 0.02546 0.03458 0.000001000.00000 113 D39 0.02161 -0.02147 0.000001000.00000 114 D40 0.02390 -0.04325 0.000001000.00000 115 D41 0.02906 0.05206 0.000001000.00000 116 D42 0.02520 -0.00399 0.000001000.00000 117 D43 -0.05710 0.08477 0.000001000.00000 118 D44 -0.06305 0.08886 0.000001000.00000 119 D45 -0.05368 -0.00559 0.000001000.00000 120 D46 -0.05964 -0.00150 0.000001000.00000 121 D47 -0.06338 0.03265 0.000001000.00000 122 D48 -0.06934 0.03674 0.000001000.00000 123 D49 -0.10694 0.02132 0.000001000.00000 124 D50 -0.10230 0.02681 0.000001000.00000 125 D51 -0.11375 0.01031 0.000001000.00000 126 D52 -0.10090 0.00569 0.000001000.00000 127 D53 -0.09627 0.01118 0.000001000.00000 128 D54 -0.10772 -0.00532 0.000001000.00000 129 D55 -0.12405 -0.00720 0.000001000.00000 130 D56 -0.11942 -0.00171 0.000001000.00000 131 D57 -0.13087 -0.01821 0.000001000.00000 132 D58 0.08244 0.00746 0.000001000.00000 133 D59 0.09051 -0.00989 0.000001000.00000 134 D60 0.08840 0.00896 0.000001000.00000 135 D61 0.09648 -0.00838 0.000001000.00000 136 D62 0.04045 -0.00893 0.000001000.00000 137 D63 0.01986 -0.00531 0.000001000.00000 138 D64 0.02604 -0.04035 0.000001000.00000 139 D65 0.03246 -0.01699 0.000001000.00000 140 D66 0.05202 -0.13699 0.000001000.00000 141 D67 0.05209 -0.04505 0.000001000.00000 142 D68 0.05851 -0.02169 0.000001000.00000 143 D69 0.07807 -0.14168 0.000001000.00000 144 D70 -0.09552 0.03143 0.000001000.00000 145 D71 -0.11472 0.02439 0.000001000.00000 146 D72 0.07079 -0.00205 0.000001000.00000 147 D73 0.11592 -0.04224 0.000001000.00000 148 D74 0.10525 0.06783 0.000001000.00000 149 D75 0.09510 0.00683 0.000001000.00000 150 D76 0.14023 -0.03335 0.000001000.00000 151 D77 0.12956 0.07672 0.000001000.00000 152 D78 0.08408 -0.02245 0.000001000.00000 153 D79 0.00473 -0.02855 0.000001000.00000 154 D80 0.00127 0.09332 0.000001000.00000 155 D81 -0.00844 0.04113 0.000001000.00000 156 D82 -0.08779 0.03503 0.000001000.00000 157 D83 -0.09125 0.15691 0.000001000.00000 158 D84 0.01717 -0.06504 0.000001000.00000 159 D85 -0.06218 -0.07114 0.000001000.00000 160 D86 -0.06564 0.05074 0.000001000.00000 RFO step: Lambda0=3.719639612D-05 Lambda=-8.49426951D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02219829 RMS(Int)= 0.00049634 Iteration 2 RMS(Cart)= 0.00061315 RMS(Int)= 0.00016687 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00016687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81654 0.00050 0.00000 0.00729 0.00731 2.82385 R2 2.63616 -0.00494 0.00000 -0.00689 -0.00676 2.62939 R3 2.08455 -0.00070 0.00000 -0.00142 -0.00142 2.08313 R4 4.10891 0.00148 0.00000 -0.03216 -0.03217 4.07674 R5 2.89259 -0.00640 0.00000 -0.03498 -0.03498 2.85761 R6 2.12661 -0.00003 0.00000 0.00195 0.00195 2.12856 R7 2.12403 -0.00088 0.00000 -0.00401 -0.00401 2.12002 R8 2.81358 0.00105 0.00000 0.00641 0.00641 2.81999 R9 2.12904 -0.00040 0.00000 -0.00229 -0.00229 2.12675 R10 2.12016 -0.00015 0.00000 0.00089 0.00089 2.12105 R11 2.62609 0.00173 0.00000 0.01449 0.01437 2.64046 R12 2.08185 0.00055 0.00000 0.00251 0.00251 2.08435 R13 4.08559 0.00087 0.00000 -0.00785 -0.00785 4.07774 R14 2.64709 -0.00269 0.00000 -0.01610 -0.01609 2.63100 R15 2.07937 0.00019 0.00000 0.00051 0.00051 2.07988 R16 2.08179 -0.00087 0.00000 -0.00355 -0.00355 2.07824 R17 2.66430 -0.00102 0.00000 -0.00235 -0.00246 2.66184 R18 2.81532 -0.00096 0.00000 -0.00071 -0.00088 2.81444 R19 2.30794 -0.00204 0.00000 -0.00329 -0.00329 2.30464 R20 2.66364 -0.00062 0.00000 -0.00170 -0.00160 2.66204 R21 2.81689 -0.00099 0.00000 -0.00378 -0.00361 2.81328 R22 2.30666 -0.00030 0.00000 0.00012 0.00012 2.30679 R23 2.65980 -0.00158 0.00000 0.00245 0.00243 2.66224 R24 2.06588 -0.00019 0.00000 -0.00111 -0.00111 2.06477 R25 2.06501 0.00002 0.00000 0.00155 0.00155 2.06655 A1 2.10683 0.00024 0.00000 -0.00332 -0.00333 2.10350 A2 2.02623 0.00014 0.00000 -0.00687 -0.00696 2.01927 A3 1.63076 0.00036 0.00000 0.01286 0.01271 1.64347 A4 2.09462 -0.00053 0.00000 0.00150 0.00127 2.09588 A5 1.67713 0.00031 0.00000 0.00393 0.00405 1.68118 A6 1.71576 -0.00023 0.00000 0.00779 0.00787 1.72363 A7 1.98057 0.00071 0.00000 0.00717 0.00703 1.98760 A8 1.88027 0.00019 0.00000 -0.00083 -0.00082 1.87945 A9 1.91643 0.00029 0.00000 0.00980 0.00993 1.92636 A10 1.90893 -0.00072 0.00000 -0.00934 -0.00920 1.89973 A11 1.92152 -0.00083 0.00000 -0.00851 -0.00864 1.91288 A12 1.85117 0.00034 0.00000 0.00136 0.00128 1.85244 A13 1.97943 -0.00018 0.00000 -0.00287 -0.00306 1.97637 A14 1.90954 -0.00084 0.00000 -0.00749 -0.00745 1.90208 A15 1.92143 -0.00022 0.00000 -0.00638 -0.00630 1.91512 A16 1.86826 0.00054 0.00000 0.01344 0.01354 1.88180 A17 1.92362 0.00051 0.00000 0.00555 0.00553 1.92914 A18 1.85677 0.00023 0.00000 -0.00179 -0.00192 1.85485 A19 2.08363 -0.00069 0.00000 -0.00196 -0.00202 2.08161 A20 2.03284 0.00030 0.00000 0.00749 0.00749 2.04034 A21 1.66639 0.00056 0.00000 -0.00746 -0.00748 1.65891 A22 2.09590 0.00042 0.00000 -0.00261 -0.00259 2.09332 A23 1.68974 -0.00022 0.00000 0.01010 0.01013 1.69987 A24 1.70805 -0.00040 0.00000 -0.01033 -0.01028 1.69776 A25 2.06351 -0.00080 0.00000 -0.00147 -0.00147 2.06204 A26 2.10782 0.00071 0.00000 0.00230 0.00215 2.10997 A27 2.09981 0.00009 0.00000 0.00323 0.00305 2.10287 A28 2.06655 0.00071 0.00000 -0.00304 -0.00324 2.06332 A29 2.10683 -0.00053 0.00000 0.00382 0.00308 2.10992 A30 2.09738 -0.00014 0.00000 0.00823 0.00754 2.10492 A31 1.90199 -0.00012 0.00000 0.00147 0.00066 1.90265 A32 2.02795 0.00007 0.00000 0.00161 0.00202 2.02997 A33 2.35320 0.00005 0.00000 -0.00306 -0.00266 2.35054 A34 1.88385 0.00000 0.00000 0.00232 0.00148 1.88534 A35 1.90281 -0.00018 0.00000 -0.00182 -0.00225 1.90056 A36 2.02711 0.00037 0.00000 0.00427 0.00427 2.03139 A37 2.35325 -0.00019 0.00000 -0.00239 -0.00237 2.35088 A38 1.73066 0.00016 0.00000 -0.02065 -0.02047 1.71018 A39 1.89129 -0.00051 0.00000 -0.00483 -0.00491 1.88638 A40 1.55681 -0.00016 0.00000 -0.00921 -0.00914 1.54767 A41 1.86687 0.00012 0.00000 0.00311 0.00275 1.86962 A42 2.10274 0.00007 0.00000 0.00663 0.00640 2.10914 A43 2.19746 0.00007 0.00000 0.00760 0.00749 2.20496 A44 1.77225 0.00004 0.00000 0.00969 0.00984 1.78209 A45 1.86504 -0.00039 0.00000 0.00082 0.00078 1.86582 A46 1.52963 0.00044 0.00000 0.00502 0.00501 1.53464 A47 1.86881 0.00019 0.00000 -0.00310 -0.00341 1.86541 A48 2.10324 -0.00017 0.00000 -0.01488 -0.01473 2.08851 A49 2.20358 -0.00009 0.00000 0.01009 0.01012 2.21370 D1 -0.45264 -0.00059 0.00000 -0.02984 -0.02995 -0.48259 D2 1.66337 -0.00090 0.00000 -0.03764 -0.03768 1.62569 D3 -2.61126 -0.00024 0.00000 -0.03136 -0.03140 -2.64266 D4 3.04069 -0.00002 0.00000 -0.00363 -0.00383 3.03686 D5 -1.12649 -0.00034 0.00000 -0.01143 -0.01156 -1.13805 D6 0.88207 0.00032 0.00000 -0.00515 -0.00528 0.87679 D7 1.27818 0.00003 0.00000 -0.01788 -0.01798 1.26019 D8 -2.88901 -0.00028 0.00000 -0.02568 -0.02571 -2.91472 D9 -0.88045 0.00038 0.00000 -0.01940 -0.01943 -0.89988 D10 0.56087 0.00010 0.00000 0.00119 0.00106 0.56193 D11 -2.74910 0.00031 0.00000 0.06257 0.06242 -2.68668 D12 -2.94611 -0.00035 0.00000 -0.02775 -0.02789 -2.97401 D13 0.02710 -0.00014 0.00000 0.03363 0.03347 0.06057 D14 -1.14383 -0.00056 0.00000 -0.01574 -0.01575 -1.15958 D15 1.82938 -0.00035 0.00000 0.04564 0.04561 1.87499 D16 -3.02436 0.00013 0.00000 0.01490 0.01509 -3.00927 D17 -1.06914 0.00022 0.00000 0.01575 0.01567 -1.05346 D18 1.15267 0.00021 0.00000 0.02835 0.02833 1.18100 D19 -0.90559 0.00048 0.00000 0.01414 0.01443 -0.89116 D20 1.04964 0.00057 0.00000 0.01499 0.01500 1.06464 D21 -3.01174 0.00055 0.00000 0.02759 0.02766 -2.98408 D22 1.21669 -0.00004 0.00000 0.01830 0.01846 1.23515 D23 -3.11127 0.00005 0.00000 0.01915 0.01904 -3.09223 D24 -0.88946 0.00003 0.00000 0.03175 0.03169 -0.85777 D25 -0.12987 0.00028 0.00000 0.03064 0.03056 -0.09930 D26 1.95439 0.00027 0.00000 0.04060 0.04056 1.99495 D27 -2.29422 -0.00008 0.00000 0.03036 0.03037 -2.26385 D28 -2.22972 0.00008 0.00000 0.03356 0.03352 -2.19621 D29 -0.14546 0.00006 0.00000 0.04353 0.04351 -0.10195 D30 1.88911 -0.00028 0.00000 0.03329 0.03333 1.92243 D31 2.02597 0.00055 0.00000 0.04220 0.04207 2.06804 D32 -2.17295 0.00054 0.00000 0.05216 0.05206 -2.12089 D33 -0.13838 0.00019 0.00000 0.04193 0.04187 -0.09651 D34 0.64963 -0.00054 0.00000 -0.01245 -0.01245 0.63718 D35 -2.88662 -0.00037 0.00000 -0.00523 -0.00521 -2.89184 D36 -1.11314 -0.00047 0.00000 -0.01940 -0.01942 -1.13256 D37 -1.45809 0.00026 0.00000 -0.01053 -0.01052 -1.46861 D38 1.28885 0.00042 0.00000 -0.00332 -0.00329 1.28556 D39 3.06233 0.00032 0.00000 -0.01749 -0.01749 3.04484 D40 2.81279 -0.00057 0.00000 -0.01868 -0.01874 2.79405 D41 -0.72346 -0.00040 0.00000 -0.01146 -0.01150 -0.73497 D42 1.05002 -0.00050 0.00000 -0.02563 -0.02570 1.02431 D43 -0.59183 0.00010 0.00000 -0.01594 -0.01596 -0.60779 D44 2.71537 0.00010 0.00000 -0.04396 -0.04404 2.67133 D45 2.95884 -0.00003 0.00000 -0.02572 -0.02571 2.93312 D46 -0.01715 -0.00003 0.00000 -0.05374 -0.05379 -0.07094 D47 1.15752 0.00047 0.00000 -0.01911 -0.01916 1.13836 D48 -1.81847 0.00047 0.00000 -0.04713 -0.04724 -1.86570 D49 3.09072 -0.00041 0.00000 0.00646 0.00626 3.09698 D50 1.14639 -0.00045 0.00000 0.01318 0.01310 1.15949 D51 -1.08468 -0.00035 0.00000 0.00990 0.00985 -1.07484 D52 0.98722 0.00023 0.00000 0.00809 0.00799 0.99520 D53 -0.95712 0.00019 0.00000 0.01481 0.01483 -0.94229 D54 3.09500 0.00029 0.00000 0.01153 0.01157 3.10657 D55 -1.13767 -0.00006 0.00000 0.01073 0.01065 -1.12702 D56 -3.08201 -0.00010 0.00000 0.01746 0.01749 -3.06451 D57 0.97011 0.00000 0.00000 0.01418 0.01424 0.98435 D58 -0.02526 0.00023 0.00000 0.02036 0.02025 -0.00501 D59 -2.99941 0.00006 0.00000 -0.04025 -0.04049 -3.03990 D60 2.95152 0.00029 0.00000 0.04816 0.04812 2.99963 D61 -0.02264 0.00012 0.00000 -0.01245 -0.01262 -0.03526 D62 -0.02547 0.00029 0.00000 0.07195 0.07201 0.04654 D63 3.12503 0.00002 0.00000 0.07016 0.07019 -3.08797 D64 1.98118 -0.00075 0.00000 -0.05614 -0.05616 1.92503 D65 0.02881 -0.00040 0.00000 -0.05998 -0.05990 -0.03109 D66 -2.65957 -0.00025 0.00000 -0.04798 -0.04809 -2.70766 D67 -1.17167 -0.00042 0.00000 -0.05383 -0.05382 -1.22549 D68 -3.12404 -0.00007 0.00000 -0.05767 -0.05757 3.10158 D69 0.47076 0.00008 0.00000 -0.04567 -0.04576 0.42500 D70 0.01292 -0.00007 0.00000 -0.05707 -0.05700 -0.04408 D71 -3.12664 -0.00019 0.00000 -0.08321 -0.08330 3.07325 D72 -1.95844 0.00027 0.00000 0.03201 0.03196 -1.92648 D73 0.00518 -0.00019 0.00000 0.01949 0.01940 0.02458 D74 2.67541 0.00034 0.00000 0.05394 0.05388 2.72929 D75 1.18058 0.00042 0.00000 0.06511 0.06511 1.24569 D76 -3.13898 -0.00003 0.00000 0.05260 0.05254 -3.08644 D77 -0.46875 0.00049 0.00000 0.08704 0.08703 -0.38173 D78 -0.05694 0.00042 0.00000 -0.01004 -0.01000 -0.06693 D79 1.83095 0.00037 0.00000 -0.00007 -0.00001 1.83094 D80 -1.79746 0.00020 0.00000 -0.02167 -0.02169 -1.81915 D81 -1.90799 0.00039 0.00000 0.01398 0.01396 -1.89404 D82 -0.02010 0.00035 0.00000 0.02395 0.02394 0.00384 D83 2.63467 0.00017 0.00000 0.00235 0.00226 2.63693 D84 1.73786 -0.00017 0.00000 -0.02243 -0.02248 1.71539 D85 -2.65743 -0.00022 0.00000 -0.01246 -0.01249 -2.66992 D86 -0.00266 -0.00039 0.00000 -0.03406 -0.03418 -0.03684 Item Value Threshold Converged? Maximum Force 0.006398 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.107718 0.001800 NO RMS Displacement 0.022189 0.001200 NO Predicted change in Energy=-4.552080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.578995 -0.528345 -1.453163 2 6 0 -3.254921 -1.199112 -1.626026 3 6 0 -2.079535 -0.356719 -1.183836 4 6 0 -2.464605 1.029514 -0.787654 5 6 0 -3.675839 1.238503 -0.123121 6 6 0 -4.759779 0.434382 -0.464979 7 1 0 -1.592190 -0.846053 -0.295223 8 1 0 -3.270593 -2.148493 -1.020074 9 1 0 -3.112525 -1.512940 -2.693650 10 1 0 -5.447123 -1.072344 -1.860076 11 1 0 -1.648813 1.765350 -0.689568 12 1 0 -3.808446 2.096331 0.553575 13 1 0 -5.755159 0.625278 -0.038079 14 1 0 -1.303832 -0.333265 -1.994724 15 6 0 -5.440064 1.763255 -2.945461 16 8 0 -4.995025 3.027218 -2.511355 17 6 0 -3.589820 2.987042 -2.420826 18 6 0 -3.124120 1.613684 -2.757450 19 6 0 -4.267063 0.855268 -3.078687 20 1 0 -2.108607 1.439960 -3.121306 21 1 0 -4.317465 0.002651 -3.761627 22 8 0 -6.639683 1.647363 -3.132068 23 8 0 -3.034955 4.033671 -2.126208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494316 0.000000 3 C 2.519780 1.512180 0.000000 4 C 2.709331 2.508832 1.492274 0.000000 5 C 2.388819 2.894453 2.493599 1.397272 0.000000 6 C 1.391415 2.506178 2.885534 2.392932 1.392265 7 H 3.219125 2.158787 1.125427 2.126347 2.952387 8 H 2.127055 1.126387 2.157751 3.286847 3.527108 9 H 2.158418 1.121867 2.164128 3.242945 3.807280 10 H 1.102342 2.208302 3.508571 3.803066 3.390350 11 H 3.798695 3.499225 2.221036 1.102993 2.169624 12 H 3.392590 3.989610 3.467735 2.177821 1.100623 13 H 2.171790 3.478673 3.973323 3.398973 2.169527 14 H 3.325362 2.166189 1.122409 2.159068 3.405843 15 C 2.867023 3.910419 4.346351 3.748047 3.369489 16 O 3.732945 4.655495 4.659766 3.655816 3.262425 17 C 3.777934 4.274079 3.871930 2.786624 2.888639 18 C 2.899330 3.034642 2.729452 2.157849 2.717507 19 C 2.157317 2.712035 3.137619 2.920282 3.038386 20 H 3.572078 3.242623 2.642478 2.396066 3.389088 21 H 2.383140 2.670959 3.432562 3.651308 3.895862 22 O 3.434946 4.671958 5.348542 4.827969 4.243265 23 O 4.863028 5.261234 4.590906 3.337961 3.498007 6 7 8 9 10 6 C 0.000000 7 H 3.420811 0.000000 8 H 3.032664 2.244726 0.000000 9 H 3.387106 2.916952 1.797156 0.000000 10 H 2.165401 4.166591 2.569238 2.517801 0.000000 11 H 3.391169 2.641617 4.249420 4.111689 4.883621 12 H 2.168999 3.780195 4.558968 4.904652 4.307142 13 H 1.099757 4.422810 3.851128 4.313647 2.509279 14 H 3.856549 1.798445 2.848358 2.269691 4.210846 15 C 2.895078 5.351484 4.869855 4.026698 3.036236 16 O 3.311464 5.611841 5.655579 4.918341 4.175520 17 C 3.422019 4.816776 5.332704 4.533440 4.499181 18 C 3.053123 3.802589 4.146554 3.127297 3.662836 19 C 2.692840 4.218663 3.775371 2.662635 2.567731 20 H 3.885354 3.671416 4.317683 3.148073 4.364409 21 H 3.354090 4.490365 3.638609 2.211215 2.459194 22 O 3.481196 6.304125 5.497254 4.756108 3.230629 23 O 4.323144 5.407937 6.284760 5.576101 5.653385 11 12 13 14 15 11 H 0.000000 12 H 2.513756 0.000000 13 H 4.311181 2.510725 0.000000 14 H 2.495321 4.320863 4.955963 0.000000 15 C 4.411648 3.875096 3.138016 4.733678 0.000000 16 O 4.013521 3.415891 3.530469 5.018432 1.408585 17 C 2.873551 3.112591 3.993007 4.053609 2.279539 18 C 2.544734 3.415280 3.910792 2.772330 2.328372 19 C 3.659423 3.865734 3.393026 3.371695 1.489335 20 H 2.496125 4.101832 4.844310 2.249706 3.351723 21 H 4.434677 4.823232 4.039732 3.509525 2.241893 22 O 5.557743 4.669201 3.376360 5.804114 1.219565 23 O 3.021689 3.396000 4.834970 4.699383 3.407420 16 17 18 19 20 16 O 0.000000 17 C 1.408691 0.000000 18 C 2.357738 1.488726 0.000000 19 C 2.359907 2.331501 1.408796 0.000000 20 H 3.350050 2.253470 1.092629 2.236652 0.000000 21 H 3.342196 3.351687 2.242291 1.093573 2.711996 22 O 2.234767 3.406210 3.535626 2.501917 4.535833 23 O 2.236774 1.220699 2.502549 3.539428 2.928425 21 22 23 21 H 0.000000 22 O 2.914467 0.000000 23 O 4.535256 4.438500 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 -1.322247 1.373988 0.251192 2 6 0 -2.383976 0.724525 -0.575798 3 6 0 -2.408498 -0.783481 -0.466221 4 6 0 -1.280876 -1.333513 0.341749 5 6 0 -0.834553 -0.626934 1.461531 6 6 0 -0.859892 0.764265 1.413303 7 1 0 -3.370443 -1.099194 0.025280 8 1 0 -3.378334 1.130247 -0.236109 9 1 0 -2.277136 1.021948 -1.652232 10 1 0 -1.209641 2.462160 0.115694 11 1 0 -1.094022 -2.417821 0.264592 12 1 0 -0.354691 -1.147780 2.304041 13 1 0 -0.430593 1.360748 2.231457 14 1 0 -2.415733 -1.237871 -1.492515 15 6 0 1.491513 1.121336 -0.237416 16 8 0 2.134926 -0.034137 0.247364 17 6 0 1.438670 -1.157589 -0.239968 18 6 0 0.261774 -0.692529 -1.024150 19 6 0 0.291326 0.715953 -1.020573 20 1 0 -0.187685 -1.328683 -1.790395 21 1 0 -0.100070 1.381894 -1.794676 22 8 0 2.008648 2.188181 0.048508 23 8 0 1.913788 -2.249265 0.029498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582172 0.8583457 0.6520245 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7653819417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001090 0.000306 0.002917 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.508620692409E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001562029 -0.002246971 -0.005509768 2 6 -0.006313314 -0.004092264 -0.000192925 3 6 0.004238676 0.005142083 0.001304419 4 6 -0.001177334 0.000942028 -0.000631572 5 6 0.005127373 0.001517053 0.001332532 6 6 -0.001072219 -0.003587191 0.004726333 7 1 0.000661412 0.000822572 0.001033612 8 1 -0.000999084 -0.000178969 0.000131271 9 1 -0.001315408 -0.000336635 -0.000997172 10 1 -0.000262266 0.000279663 -0.000008120 11 1 0.000001654 -0.001164063 0.000719849 12 1 0.000030130 0.000742585 -0.001137207 13 1 -0.000998330 0.001425671 -0.001459541 14 1 0.000448910 0.001095165 0.000083242 15 6 0.001429085 -0.000235698 0.002168839 16 8 -0.000363189 0.001570082 -0.000969818 17 6 0.000030677 -0.000201874 -0.002293070 18 6 0.001426073 -0.000236487 0.003002695 19 6 -0.001023876 -0.001693525 -0.000785775 20 1 -0.000241896 0.000282907 -0.000953921 21 1 0.001188151 0.000491192 -0.000479518 22 8 -0.001992692 -0.000007860 -0.000169492 23 8 -0.000384562 -0.000329463 0.001085108 ------------------------------------------------------------------- Cartesian Forces: Max 0.006313314 RMS 0.001963939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008492154 RMS 0.000978667 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 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 --- -0.10616 -0.00117 0.00349 0.00789 0.01315 Eigenvalues --- 0.01715 0.01932 0.02035 0.02174 0.02556 Eigenvalues --- 0.03227 0.03300 0.03505 0.03563 0.03992 Eigenvalues --- 0.04138 0.04839 0.04952 0.05564 0.07001 Eigenvalues --- 0.07225 0.07484 0.07696 0.07961 0.08524 Eigenvalues --- 0.08773 0.09106 0.09266 0.10148 0.10870 Eigenvalues --- 0.11402 0.12892 0.13673 0.14986 0.15895 Eigenvalues --- 0.16117 0.20569 0.21889 0.24433 0.24998 Eigenvalues --- 0.25363 0.27062 0.27889 0.31261 0.31868 Eigenvalues --- 0.36262 0.37000 0.37162 0.37229 0.37230 Eigenvalues --- 0.37232 0.37236 0.37252 0.37256 0.37276 Eigenvalues --- 0.37753 0.38357 0.38511 0.46893 0.50793 Eigenvalues --- 0.59171 0.80326 0.978861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R13 R4 D83 R23 R2 1 0.59239 0.59231 0.15781 -0.14955 -0.14119 R11 D69 D66 R14 D80 1 -0.14026 -0.13748 -0.13406 0.12330 0.09583 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02937 -0.04340 -0.00063 -0.10616 2 R2 0.15048 -0.14119 0.00092 -0.00117 3 R3 -0.00029 -0.00455 0.00041 0.00349 4 R4 -0.49535 0.59231 -0.00087 0.00789 5 R5 -0.00018 -0.00884 -0.00060 0.01315 6 R6 -0.00051 0.00245 0.00138 0.01715 7 R7 -0.00047 0.00118 0.00189 0.01932 8 R8 0.03679 -0.02454 -0.00128 0.02035 9 R9 -0.00050 -0.00081 -0.00007 0.02174 10 R10 -0.00048 0.00574 -0.00088 0.02556 11 R11 0.07637 -0.14026 0.00027 0.03227 12 R12 -0.00030 -0.00157 -0.00033 0.03300 13 R13 -0.45245 0.59239 -0.00012 0.03505 14 R14 -0.11649 0.12330 0.00077 0.03563 15 R15 -0.00028 0.00010 0.00005 0.03992 16 R16 -0.00027 -0.00195 -0.00080 0.04138 17 R17 0.00241 -0.00679 0.00040 0.04839 18 R18 -0.01245 -0.00473 0.00032 0.04952 19 R19 0.00035 -0.00363 0.00005 0.05564 20 R20 0.01992 -0.01164 0.00031 0.07001 21 R21 0.00811 -0.00544 0.00012 0.07225 22 R22 0.00034 -0.00437 -0.00020 0.07484 23 R23 0.12636 -0.14955 0.00067 0.07696 24 R24 -0.00021 -0.00660 0.00140 0.07961 25 R25 -0.00021 -0.01168 0.00001 0.08524 26 A1 0.00921 0.02625 0.00114 0.08773 27 A2 0.01667 0.01175 0.00138 0.09106 28 A3 -0.01472 -0.02594 0.00038 0.09266 29 A4 -0.02454 -0.00481 0.00085 0.10148 30 A5 -0.01293 -0.03267 -0.00030 0.10870 31 A6 0.02558 -0.02763 -0.00081 0.11402 32 A7 -0.02738 0.00624 -0.00008 0.12892 33 A8 0.00544 -0.00902 -0.00006 0.13673 34 A9 0.01079 0.00331 0.00010 0.14986 35 A10 0.01035 -0.00801 0.00002 0.15895 36 A11 0.00598 0.01294 0.00044 0.16117 37 A12 -0.00363 -0.00712 -0.00097 0.20569 38 A13 0.02136 0.01828 0.00035 0.21889 39 A14 0.00267 -0.01279 0.00027 0.24433 40 A15 -0.01500 0.01326 -0.00012 0.24998 41 A16 -0.00572 -0.02656 -0.00081 0.25363 42 A17 -0.00693 0.01218 0.00509 0.27062 43 A18 0.00289 -0.00721 0.00054 0.27889 44 A19 -0.00575 0.02628 -0.00118 0.31261 45 A20 -0.01579 -0.01569 -0.00464 0.31868 46 A21 -0.00516 -0.04008 0.00366 0.36262 47 A22 0.02107 0.02258 0.00055 0.37000 48 A23 0.00343 -0.01834 0.00026 0.37162 49 A24 0.00219 -0.02748 0.00043 0.37229 50 A25 -0.03327 -0.00252 0.00004 0.37230 51 A26 0.01699 0.02958 0.00010 0.37232 52 A27 0.01690 -0.02739 0.00054 0.37236 53 A28 0.03211 0.01827 -0.00027 0.37252 54 A29 -0.01620 0.01292 -0.00050 0.37256 55 A30 -0.01655 -0.02989 0.00013 0.37276 56 A31 -0.00548 -0.00641 -0.00162 0.37753 57 A32 0.00387 -0.00228 0.00411 0.38357 58 A33 0.00178 0.00867 0.00326 0.38511 59 A34 0.01679 -0.02244 0.00465 0.46893 60 A35 0.01536 -0.00809 -0.00001 0.50793 61 A36 -0.00710 0.00042 0.00326 0.59171 62 A37 -0.00882 0.00751 -0.00171 0.80326 63 A38 0.09119 -0.05517 0.00167 0.97886 64 A39 0.02086 -0.02254 0.000001000.00000 65 A40 -0.07475 -0.02940 0.000001000.00000 66 A41 -0.04422 0.02222 0.000001000.00000 67 A42 -0.00030 -0.00342 0.000001000.00000 68 A43 0.03413 0.02982 0.000001000.00000 69 A44 -0.08314 -0.00256 0.000001000.00000 70 A45 0.02117 -0.02522 0.000001000.00000 71 A46 0.06135 -0.08259 0.000001000.00000 72 A47 0.01438 0.01580 0.000001000.00000 73 A48 0.01437 0.01252 0.000001000.00000 74 A49 -0.03458 0.03107 0.000001000.00000 75 D1 0.02621 0.08504 0.000001000.00000 76 D2 0.02575 0.07252 0.000001000.00000 77 D3 0.03021 0.06071 0.000001000.00000 78 D4 0.02786 -0.00667 0.000001000.00000 79 D5 0.02739 -0.01920 0.000001000.00000 80 D6 0.03185 -0.03100 0.000001000.00000 81 D7 0.00366 0.03546 0.000001000.00000 82 D8 0.00320 0.02293 0.000001000.00000 83 D9 0.00766 0.01113 0.000001000.00000 84 D10 -0.05263 -0.09296 0.000001000.00000 85 D11 -0.06044 -0.08097 0.000001000.00000 86 D12 -0.04510 0.00671 0.000001000.00000 87 D13 -0.05291 0.01870 0.000001000.00000 88 D14 -0.02922 -0.04766 0.000001000.00000 89 D15 -0.03703 -0.03567 0.000001000.00000 90 D16 -0.09404 0.00652 0.000001000.00000 91 D17 -0.10515 0.01395 0.000001000.00000 92 D18 -0.11590 0.01260 0.000001000.00000 93 D19 -0.08921 0.02373 0.000001000.00000 94 D20 -0.10032 0.03116 0.000001000.00000 95 D21 -0.11107 0.02981 0.000001000.00000 96 D22 -0.11211 0.00433 0.000001000.00000 97 D23 -0.12322 0.01176 0.000001000.00000 98 D24 -0.13397 0.01041 0.000001000.00000 99 D25 -0.00049 0.00238 0.000001000.00000 100 D26 0.00791 -0.02831 0.000001000.00000 101 D27 0.00453 -0.03682 0.000001000.00000 102 D28 0.00308 0.01548 0.000001000.00000 103 D29 0.01149 -0.01521 0.000001000.00000 104 D30 0.00811 -0.02372 0.000001000.00000 105 D31 -0.00166 0.02136 0.000001000.00000 106 D32 0.00674 -0.00933 0.000001000.00000 107 D33 0.00336 -0.01784 0.000001000.00000 108 D34 0.03333 -0.08216 0.000001000.00000 109 D35 0.03676 0.01303 0.000001000.00000 110 D36 0.03354 -0.04252 0.000001000.00000 111 D37 0.02049 -0.05926 0.000001000.00000 112 D38 0.02393 0.03593 0.000001000.00000 113 D39 0.02071 -0.01961 0.000001000.00000 114 D40 0.02403 -0.04202 0.000001000.00000 115 D41 0.02746 0.05317 0.000001000.00000 116 D42 0.02424 -0.00237 0.000001000.00000 117 D43 -0.05858 0.08564 0.000001000.00000 118 D44 -0.06492 0.09065 0.000001000.00000 119 D45 -0.05363 -0.00396 0.000001000.00000 120 D46 -0.05997 0.00105 0.000001000.00000 121 D47 -0.06391 0.03398 0.000001000.00000 122 D48 -0.07026 0.03899 0.000001000.00000 123 D49 -0.10670 0.02129 0.000001000.00000 124 D50 -0.10117 0.02560 0.000001000.00000 125 D51 -0.11298 0.01027 0.000001000.00000 126 D52 -0.10038 0.00576 0.000001000.00000 127 D53 -0.09485 0.01008 0.000001000.00000 128 D54 -0.10666 -0.00526 0.000001000.00000 129 D55 -0.12346 -0.00704 0.000001000.00000 130 D56 -0.11793 -0.00272 0.000001000.00000 131 D57 -0.12974 -0.01806 0.000001000.00000 132 D58 0.08283 0.00754 0.000001000.00000 133 D59 0.09061 -0.00713 0.000001000.00000 134 D60 0.08918 0.00721 0.000001000.00000 135 D61 0.09695 -0.00747 0.000001000.00000 136 D62 0.03974 -0.01319 0.000001000.00000 137 D63 0.01927 -0.01054 0.000001000.00000 138 D64 0.02788 -0.03836 0.000001000.00000 139 D65 0.03388 -0.01507 0.000001000.00000 140 D66 0.05510 -0.13406 0.000001000.00000 141 D67 0.05368 -0.04179 0.000001000.00000 142 D68 0.05968 -0.01849 0.000001000.00000 143 D69 0.08090 -0.13748 0.000001000.00000 144 D70 -0.09582 0.03473 0.000001000.00000 145 D71 -0.11519 0.02924 0.000001000.00000 146 D72 0.07066 -0.00369 0.000001000.00000 147 D73 0.11647 -0.04338 0.000001000.00000 148 D74 0.10348 0.06496 0.000001000.00000 149 D75 0.09491 0.00345 0.000001000.00000 150 D76 0.14072 -0.03623 0.000001000.00000 151 D77 0.12773 0.07211 0.000001000.00000 152 D78 0.08244 -0.02050 0.000001000.00000 153 D79 0.00375 -0.02737 0.000001000.00000 154 D80 -0.00083 0.09583 0.000001000.00000 155 D81 -0.01026 0.04148 0.000001000.00000 156 D82 -0.08895 0.03461 0.000001000.00000 157 D83 -0.09353 0.15781 0.000001000.00000 158 D84 0.01657 -0.06363 0.000001000.00000 159 D85 -0.06213 -0.07050 0.000001000.00000 160 D86 -0.06671 0.05270 0.000001000.00000 RFO step: Lambda0=3.752766678D-06 Lambda=-2.00184623D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05957981 RMS(Int)= 0.00265556 Iteration 2 RMS(Cart)= 0.00307194 RMS(Int)= 0.00070606 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00070605 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82385 -0.00258 0.00000 -0.02586 -0.02604 2.79781 R2 2.62939 0.00297 0.00000 0.01060 0.01040 2.63979 R3 2.08313 0.00007 0.00000 0.00028 0.00028 2.08340 R4 4.07674 -0.00041 0.00000 -0.01953 -0.01939 4.05735 R5 2.85761 0.00849 0.00000 0.05427 0.05432 2.91193 R6 2.12856 0.00024 0.00000 0.00169 0.00169 2.13025 R7 2.12002 0.00088 0.00000 0.00339 0.00339 2.12342 R8 2.81999 -0.00186 0.00000 -0.01422 -0.01394 2.80605 R9 2.12675 0.00074 0.00000 0.00399 0.00399 2.13074 R10 2.12105 0.00027 0.00000 0.00246 0.00246 2.12351 R11 2.64046 -0.00206 0.00000 -0.01296 -0.01240 2.62806 R12 2.08435 -0.00071 0.00000 -0.00148 -0.00148 2.08287 R13 4.07774 0.00010 0.00000 0.01546 0.01503 4.09278 R14 2.63100 0.00409 0.00000 0.02060 0.02099 2.65199 R15 2.07988 -0.00012 0.00000 0.00004 0.00004 2.07991 R16 2.07824 0.00058 0.00000 0.00167 0.00167 2.07991 R17 2.66184 0.00044 0.00000 -0.00324 -0.00295 2.65889 R18 2.81444 0.00103 0.00000 0.00404 0.00393 2.81837 R19 2.30464 0.00199 0.00000 0.00305 0.00305 2.30769 R20 2.66204 0.00024 0.00000 -0.00147 -0.00118 2.66086 R21 2.81328 0.00006 0.00000 -0.00221 -0.00232 2.81097 R22 2.30679 -0.00020 0.00000 -0.00245 -0.00245 2.30434 R23 2.66224 0.00136 0.00000 0.00834 0.00751 2.66975 R24 2.06477 0.00005 0.00000 0.00036 0.00036 2.06513 R25 2.06655 -0.00014 0.00000 0.00082 0.00082 2.06737 A1 2.10350 -0.00037 0.00000 -0.02626 -0.02859 2.07491 A2 2.01927 0.00005 0.00000 0.00499 0.00616 2.02543 A3 1.64347 0.00043 0.00000 0.04878 0.04906 1.69253 A4 2.09588 0.00028 0.00000 0.00610 0.00628 2.10216 A5 1.68118 -0.00042 0.00000 0.01654 0.01770 1.69888 A6 1.72363 0.00011 0.00000 -0.02615 -0.02672 1.69690 A7 1.98760 -0.00087 0.00000 -0.00312 -0.00720 1.98040 A8 1.87945 -0.00025 0.00000 -0.02097 -0.01947 1.85998 A9 1.92636 -0.00076 0.00000 -0.01395 -0.01291 1.91345 A10 1.89973 0.00111 0.00000 0.00944 0.00989 1.90962 A11 1.91288 0.00093 0.00000 0.02156 0.02326 1.93614 A12 1.85244 -0.00010 0.00000 0.00734 0.00633 1.85877 A13 1.97637 0.00026 0.00000 0.00374 0.00009 1.97647 A14 1.90208 0.00087 0.00000 0.01201 0.01316 1.91524 A15 1.91512 0.00045 0.00000 0.01172 0.01273 1.92785 A16 1.88180 -0.00097 0.00000 -0.01191 -0.01115 1.87065 A17 1.92914 -0.00072 0.00000 -0.01342 -0.01201 1.91714 A18 1.85485 0.00010 0.00000 -0.00259 -0.00337 1.85148 A19 2.08161 0.00032 0.00000 0.01517 0.01429 2.09590 A20 2.04034 -0.00028 0.00000 -0.00779 -0.00679 2.03354 A21 1.65891 -0.00028 0.00000 -0.02039 -0.02119 1.63772 A22 2.09332 -0.00016 0.00000 -0.00577 -0.00586 2.08746 A23 1.69987 0.00010 0.00000 -0.00378 -0.00287 1.69700 A24 1.69776 0.00049 0.00000 0.02000 0.01995 1.71772 A25 2.06204 0.00026 0.00000 0.00697 0.00664 2.06868 A26 2.10997 -0.00059 0.00000 -0.01422 -0.01486 2.09511 A27 2.10287 0.00025 0.00000 0.00002 -0.00054 2.10232 A28 2.06332 -0.00002 0.00000 -0.00706 -0.00865 2.05466 A29 2.10992 -0.00023 0.00000 -0.00562 -0.00632 2.10360 A30 2.10492 0.00010 0.00000 0.00479 0.00396 2.10888 A31 1.90265 0.00034 0.00000 0.00514 0.00397 1.90662 A32 2.02997 -0.00042 0.00000 -0.00240 -0.00278 2.02719 A33 2.35054 0.00008 0.00000 -0.00322 -0.00360 2.34694 A34 1.88534 -0.00039 0.00000 -0.00502 -0.00523 1.88011 A35 1.90056 0.00071 0.00000 0.00489 0.00433 1.90489 A36 2.03139 -0.00066 0.00000 -0.00699 -0.00676 2.02463 A37 2.35088 -0.00003 0.00000 0.00246 0.00269 2.35357 A38 1.71018 -0.00019 0.00000 -0.01197 -0.01137 1.69882 A39 1.88638 0.00059 0.00000 -0.00723 -0.00784 1.87854 A40 1.54767 0.00024 0.00000 0.01745 0.01746 1.56513 A41 1.86962 -0.00024 0.00000 -0.00142 -0.00146 1.86817 A42 2.10914 0.00012 0.00000 0.00205 0.00230 2.11144 A43 2.20496 -0.00018 0.00000 -0.00085 -0.00106 2.20390 A44 1.78209 -0.00021 0.00000 -0.01355 -0.01344 1.76866 A45 1.86582 0.00037 0.00000 0.01136 0.01115 1.87697 A46 1.53464 -0.00009 0.00000 -0.00651 -0.00631 1.52833 A47 1.86541 -0.00040 0.00000 -0.00627 -0.00603 1.85938 A48 2.08851 0.00054 0.00000 0.00984 0.01000 2.09850 A49 2.21370 -0.00014 0.00000 0.00108 0.00062 2.21431 D1 -0.48259 -0.00044 0.00000 -0.15337 -0.15250 -0.63508 D2 1.62569 0.00024 0.00000 -0.15822 -0.15801 1.46767 D3 -2.64266 -0.00043 0.00000 -0.16866 -0.16779 -2.81045 D4 3.03686 -0.00038 0.00000 -0.11256 -0.11201 2.92485 D5 -1.13805 0.00030 0.00000 -0.11740 -0.11752 -1.25557 D6 0.87679 -0.00036 0.00000 -0.12785 -0.12730 0.74949 D7 1.26019 -0.00073 0.00000 -0.10878 -0.10835 1.15185 D8 -2.91472 -0.00006 0.00000 -0.11362 -0.11386 -3.02858 D9 -0.89988 -0.00072 0.00000 -0.12406 -0.12364 -1.02352 D10 0.56193 0.00082 0.00000 0.08519 0.08461 0.64655 D11 -2.68668 -0.00067 0.00000 0.00184 0.00171 -2.68497 D12 -2.97401 0.00069 0.00000 0.04193 0.04181 -2.93219 D13 0.06057 -0.00079 0.00000 -0.04142 -0.04109 0.01948 D14 -1.15958 0.00064 0.00000 0.02287 0.02286 -1.13672 D15 1.87499 -0.00085 0.00000 -0.06048 -0.06005 1.81495 D16 -3.00927 0.00012 0.00000 0.00065 0.00164 -3.00763 D17 -1.05346 -0.00028 0.00000 -0.00786 -0.00673 -1.06020 D18 1.18100 -0.00040 0.00000 -0.00686 -0.00622 1.17478 D19 -0.89116 -0.00025 0.00000 -0.01505 -0.01466 -0.90582 D20 1.06464 -0.00065 0.00000 -0.02356 -0.02303 1.04161 D21 -2.98408 -0.00076 0.00000 -0.02257 -0.02252 -3.00660 D22 1.23515 -0.00004 0.00000 -0.01050 -0.01002 1.22512 D23 -3.09223 -0.00044 0.00000 -0.01901 -0.01840 -3.11063 D24 -0.85777 -0.00055 0.00000 -0.01802 -0.01788 -0.87565 D25 -0.09930 0.00037 0.00000 0.15652 0.15692 0.05762 D26 1.99495 -0.00009 0.00000 0.15220 0.15201 2.14696 D27 -2.26385 0.00077 0.00000 0.16244 0.16288 -2.10097 D28 -2.19621 0.00046 0.00000 0.17854 0.17937 -2.01684 D29 -0.10195 0.00001 0.00000 0.17423 0.17446 0.07250 D30 1.92243 0.00087 0.00000 0.18446 0.18532 2.10776 D31 2.06804 -0.00055 0.00000 0.15263 0.15265 2.22069 D32 -2.12089 -0.00100 0.00000 0.14832 0.14773 -1.97316 D33 -0.09651 -0.00015 0.00000 0.15856 0.15860 0.06209 D34 0.63718 0.00035 0.00000 -0.10723 -0.10714 0.53004 D35 -2.89184 -0.00002 0.00000 -0.10429 -0.10412 -2.99596 D36 -1.13256 0.00033 0.00000 -0.09389 -0.09390 -1.22645 D37 -1.46861 -0.00024 0.00000 -0.11646 -0.11603 -1.58463 D38 1.28556 -0.00061 0.00000 -0.11352 -0.11301 1.17255 D39 3.04484 -0.00025 0.00000 -0.10311 -0.10278 2.94206 D40 2.79405 0.00058 0.00000 -0.09935 -0.09956 2.69449 D41 -0.73497 0.00022 0.00000 -0.09641 -0.09654 -0.83150 D42 1.02431 0.00057 0.00000 -0.08600 -0.08631 0.93800 D43 -0.60779 -0.00021 0.00000 0.03446 0.03537 -0.57243 D44 2.67133 0.00048 0.00000 0.09389 0.09434 2.76567 D45 2.93312 0.00019 0.00000 0.03169 0.03227 2.96539 D46 -0.07094 0.00088 0.00000 0.09111 0.09125 0.02031 D47 1.13836 -0.00040 0.00000 0.01188 0.01201 1.15037 D48 -1.86570 0.00028 0.00000 0.07130 0.07099 -1.79471 D49 3.09698 -0.00006 0.00000 -0.01571 -0.01656 3.08041 D50 1.15949 0.00011 0.00000 -0.00734 -0.00840 1.15108 D51 -1.07484 0.00008 0.00000 -0.01171 -0.01238 -1.08721 D52 0.99520 -0.00035 0.00000 -0.02644 -0.02655 0.96865 D53 -0.94229 -0.00018 0.00000 -0.01807 -0.01839 -0.96068 D54 3.10657 -0.00021 0.00000 -0.02244 -0.02236 3.08421 D55 -1.12702 -0.00032 0.00000 -0.02422 -0.02448 -1.15150 D56 -3.06451 -0.00015 0.00000 -0.01585 -0.01631 -3.08083 D57 0.98435 -0.00018 0.00000 -0.02022 -0.02029 0.96406 D58 -0.00501 -0.00033 0.00000 -0.02483 -0.02462 -0.02963 D59 -3.03990 0.00118 0.00000 0.05893 0.05921 -2.98069 D60 2.99963 -0.00108 0.00000 -0.08517 -0.08502 2.91462 D61 -0.03526 0.00042 0.00000 -0.00141 -0.00119 -0.03645 D62 0.04654 -0.00043 0.00000 0.05662 0.05661 0.10315 D63 -3.08797 0.00010 0.00000 0.11361 0.11366 -2.97431 D64 1.92503 0.00083 0.00000 -0.04594 -0.04603 1.87900 D65 -0.03109 0.00066 0.00000 -0.05063 -0.05071 -0.08180 D66 -2.70766 0.00074 0.00000 -0.05903 -0.05895 -2.76661 D67 -1.22549 0.00016 0.00000 -0.11776 -0.11780 -1.34330 D68 3.10158 -0.00002 0.00000 -0.12246 -0.12248 2.97909 D69 0.42500 0.00007 0.00000 -0.13085 -0.13072 0.29428 D70 -0.04408 0.00004 0.00000 -0.04140 -0.04128 -0.08536 D71 3.07325 0.00044 0.00000 -0.02909 -0.02906 3.04419 D72 -1.92648 -0.00012 0.00000 0.02249 0.02273 -1.90375 D73 0.02458 0.00037 0.00000 0.00964 0.00954 0.03411 D74 2.72929 -0.00031 0.00000 0.00884 0.00868 2.73797 D75 1.24569 -0.00062 0.00000 0.00715 0.00741 1.25311 D76 -3.08644 -0.00012 0.00000 -0.00570 -0.00579 -3.09222 D77 -0.38173 -0.00080 0.00000 -0.00650 -0.00664 -0.38836 D78 -0.06693 -0.00044 0.00000 0.02033 0.02076 -0.04617 D79 1.83094 -0.00069 0.00000 0.00721 0.00772 1.83866 D80 -1.81915 -0.00055 0.00000 0.01921 0.01974 -1.79941 D81 -1.89404 -0.00036 0.00000 0.03733 0.03726 -1.85678 D82 0.00384 -0.00061 0.00000 0.02421 0.02421 0.02805 D83 2.63693 -0.00047 0.00000 0.03621 0.03624 2.67316 D84 1.71539 0.00028 0.00000 0.03726 0.03709 1.75248 D85 -2.66992 0.00003 0.00000 0.02414 0.02404 -2.64588 D86 -0.03684 0.00016 0.00000 0.03614 0.03607 -0.00077 Item Value Threshold Converged? Maximum Force 0.008492 0.000450 NO RMS Force 0.000979 0.000300 NO Maximum Displacement 0.304286 0.001800 NO RMS Displacement 0.059535 0.001200 NO Predicted change in Energy=-1.569985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.578203 -0.526903 -1.477672 2 6 0 -3.280566 -1.232436 -1.579392 3 6 0 -2.070496 -0.345130 -1.228855 4 6 0 -2.453331 1.018762 -0.783716 5 6 0 -3.659415 1.223350 -0.122218 6 6 0 -4.755775 0.416082 -0.462474 7 1 0 -1.482948 -0.816625 -0.389913 8 1 0 -3.329333 -2.100219 -0.861525 9 1 0 -3.170410 -1.673961 -2.606786 10 1 0 -5.446589 -1.044742 -1.917255 11 1 0 -1.632462 1.743095 -0.655743 12 1 0 -3.797251 2.114137 0.509377 13 1 0 -5.762147 0.639788 -0.077011 14 1 0 -1.366703 -0.277811 -2.102282 15 6 0 -5.431262 1.756143 -2.945005 16 8 0 -5.012631 2.999518 -2.436589 17 6 0 -3.606020 2.985429 -2.374159 18 6 0 -3.114495 1.633401 -2.752417 19 6 0 -4.248299 0.858637 -3.084313 20 1 0 -2.099622 1.489550 -3.131352 21 1 0 -4.282536 0.003942 -3.766349 22 8 0 -6.613980 1.663786 -3.234694 23 8 0 -3.074684 4.034404 -2.051240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480536 0.000000 3 C 2.526568 1.540927 0.000000 4 C 2.717671 2.526917 1.484896 0.000000 5 C 2.396834 2.880584 2.491875 1.390709 0.000000 6 C 1.396918 2.478176 2.894393 2.401597 1.403375 7 H 3.293594 2.195265 1.127538 2.113142 2.995023 8 H 2.101104 1.127279 2.190876 3.240598 3.420766 9 H 2.138346 1.123663 2.207781 3.329947 3.847936 10 H 1.102490 2.200236 3.515872 3.808222 3.400057 11 H 3.808655 3.524650 2.209302 1.102208 2.159473 12 H 3.396078 3.978626 3.471474 2.162881 1.100642 13 H 2.173648 3.452624 3.990627 3.404602 2.182675 14 H 3.281146 2.201725 1.123713 2.144872 3.380926 15 C 2.844833 3.927085 4.319175 3.752729 3.375120 16 O 3.680203 4.652340 4.615350 3.633924 3.215942 17 C 3.753040 4.304412 3.842159 2.779565 2.859897 18 C 2.904192 3.101063 2.706615 2.165804 2.717172 19 C 2.147056 2.752068 3.103966 2.922378 3.042006 20 H 3.597791 3.348494 2.643178 2.420361 3.399809 21 H 2.367965 2.704691 3.384353 3.643069 3.892932 22 O 3.468520 4.715907 5.357460 4.871791 4.314040 23 O 4.836845 5.291940 4.567826 3.329683 3.459054 6 7 8 9 10 6 C 0.000000 7 H 3.498032 0.000000 8 H 2.919889 2.297644 0.000000 9 H 3.388176 2.914975 1.803577 0.000000 10 H 2.174309 4.253852 2.590631 2.460155 0.000000 11 H 3.399030 2.577826 4.206279 4.224705 4.889889 12 H 2.178681 3.841104 4.456357 4.945007 4.311308 13 H 1.100641 4.531069 3.747224 4.297709 2.514700 14 H 3.828350 1.798900 2.951706 2.336048 4.155465 15 C 2.900863 5.360673 4.861124 4.122070 2.983532 16 O 3.261479 5.586635 5.596574 5.026346 4.100496 17 C 3.402649 4.785424 5.313044 4.685487 4.454070 18 C 3.069121 3.774387 4.190650 3.311039 3.648097 19 C 2.706921 4.208736 3.813150 2.793552 2.533925 20 H 3.915404 3.635136 4.421622 3.380763 4.370224 21 H 3.362946 4.462212 3.711346 2.323095 2.423615 22 O 3.562989 6.369670 5.530693 4.836631 3.230259 23 O 4.294472 5.368995 6.254108 5.736134 5.607282 11 12 13 14 15 11 H 0.000000 12 H 2.486260 0.000000 13 H 4.313527 2.525544 0.000000 14 H 2.499432 4.295316 4.925813 0.000000 15 C 4.435288 3.838087 3.095339 4.622531 0.000000 16 O 4.021885 3.307532 3.420191 4.913801 1.407025 17 C 2.896771 3.018361 3.927825 3.967013 2.273438 18 C 2.569922 3.366982 3.892958 2.670240 2.327996 19 C 3.677339 3.833318 3.373943 3.249538 1.491417 20 H 2.532027 4.065336 4.844087 2.172491 3.347480 21 H 4.441105 4.792730 4.025514 3.369063 2.250419 22 O 5.610063 4.706894 3.427120 5.708421 1.221176 23 O 3.045901 3.281202 4.758513 4.638426 3.397462 16 17 18 19 20 16 O 0.000000 17 C 1.408067 0.000000 18 C 2.359861 1.487500 0.000000 19 C 2.363709 2.332399 1.412772 0.000000 20 H 3.353852 2.253937 1.092818 2.239883 0.000000 21 H 3.357793 3.359335 2.246667 1.094006 2.715762 22 O 2.232817 3.396334 3.532692 2.503463 4.518901 23 O 2.230498 1.219402 2.501609 3.539789 2.931496 21 22 23 21 H 0.000000 22 O 2.910906 0.000000 23 O 4.543691 4.421200 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 -1.298184 1.376066 0.276340 2 6 0 -2.411323 0.782365 -0.498532 3 6 0 -2.387682 -0.758159 -0.524674 4 6 0 -1.297398 -1.341523 0.297446 5 6 0 -0.846321 -0.674833 1.431521 6 6 0 -0.861521 0.728456 1.434488 7 1 0 -3.360683 -1.160772 -0.121543 8 1 0 -3.365327 1.134250 -0.011900 9 1 0 -2.411366 1.201614 -1.541053 10 1 0 -1.146198 2.460909 0.151840 11 1 0 -1.140306 -2.428672 0.206391 12 1 0 -0.318897 -1.228689 2.223026 13 1 0 -0.377385 1.296093 2.243693 14 1 0 -2.310210 -1.131891 -1.581581 15 6 0 1.491423 1.116224 -0.217267 16 8 0 2.096956 -0.043926 0.299550 17 6 0 1.423253 -1.156070 -0.240740 18 6 0 0.266921 -0.681414 -1.047122 19 6 0 0.291430 0.730772 -1.014618 20 1 0 -0.159734 -1.302628 -1.838520 21 1 0 -0.109279 1.411832 -1.771216 22 8 0 2.067600 2.169395 0.006611 23 8 0 1.894918 -2.248387 0.026317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2597868 0.8591138 0.6521726 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8527661035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.009198 -0.000141 0.003803 Ang= -1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.498136774524E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005794325 0.004837008 0.004826530 2 6 0.013757143 0.001660103 -0.000213794 3 6 -0.004868382 -0.009823143 -0.002849978 4 6 -0.000350173 0.001084833 -0.001048243 5 6 -0.008318250 -0.002690210 -0.000592678 6 6 0.004121228 0.005330961 -0.002127255 7 1 -0.002070528 -0.001548733 -0.001242968 8 1 0.002457423 0.000516962 -0.000332288 9 1 0.002800114 0.001524044 0.001196631 10 1 -0.000925340 0.000267660 0.000966207 11 1 0.000484274 0.000297851 -0.000808001 12 1 -0.000813886 -0.001054387 0.001600473 13 1 0.000911828 0.000677824 0.000325141 14 1 -0.001580686 -0.001681191 0.000166958 15 6 -0.001431173 -0.001050969 -0.003793334 16 8 -0.000747192 0.000801544 -0.002184675 17 6 0.000287839 -0.001306051 -0.000560432 18 6 -0.003396243 -0.002257701 0.000606044 19 6 0.002426227 0.001472595 0.001919974 20 1 -0.000509135 0.000283028 0.000066425 21 1 0.001260668 0.001459820 -0.000693871 22 8 0.000280333 -0.001410560 0.003158436 23 8 0.002018235 0.002608712 0.001614697 ------------------------------------------------------------------- Cartesian Forces: Max 0.013757143 RMS 0.003079509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014737041 RMS 0.001825966 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 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 --- -0.10611 -0.00055 0.00498 0.00830 0.01313 Eigenvalues --- 0.01764 0.01956 0.02089 0.02190 0.02606 Eigenvalues --- 0.03227 0.03319 0.03522 0.03576 0.03986 Eigenvalues --- 0.04113 0.04849 0.04963 0.05584 0.07003 Eigenvalues --- 0.07190 0.07468 0.07710 0.07945 0.08498 Eigenvalues --- 0.08790 0.09162 0.09280 0.10209 0.10774 Eigenvalues --- 0.11396 0.12787 0.13514 0.14822 0.15694 Eigenvalues --- 0.15971 0.20555 0.21912 0.24423 0.24955 Eigenvalues --- 0.25354 0.27283 0.27866 0.31246 0.32144 Eigenvalues --- 0.36363 0.37006 0.37166 0.37230 0.37231 Eigenvalues --- 0.37233 0.37239 0.37252 0.37256 0.37277 Eigenvalues --- 0.37837 0.38389 0.38623 0.46969 0.50766 Eigenvalues --- 0.59176 0.80344 0.978851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 D83 R23 R2 1 0.59299 0.59110 0.15652 -0.14945 -0.14107 R11 D69 D66 R14 D10 1 -0.14038 -0.13574 -0.13391 0.12299 -0.09414 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03052 -0.04262 -0.00121 -0.10611 2 R2 0.15092 -0.14107 0.00065 -0.00055 3 R3 0.00014 -0.00455 0.00203 0.00498 4 R4 -0.49234 0.59299 -0.00261 0.00830 5 R5 -0.00090 -0.00938 -0.00022 0.01313 6 R6 0.00025 0.00245 -0.00128 0.01764 7 R7 0.00023 0.00116 -0.00025 0.01956 8 R8 0.03575 -0.02480 0.00110 0.02089 9 R9 0.00025 -0.00085 -0.00101 0.02190 10 R10 0.00023 0.00570 0.00144 0.02606 11 R11 0.07512 -0.14038 -0.00056 0.03227 12 R12 0.00014 -0.00159 -0.00041 0.03319 13 R13 -0.44926 0.59110 -0.00045 0.03522 14 R14 -0.11645 0.12299 -0.00048 0.03576 15 R15 0.00013 0.00009 0.00037 0.03986 16 R16 0.00013 -0.00195 -0.00094 0.04113 17 R17 0.00202 -0.00676 -0.00066 0.04849 18 R18 -0.01295 -0.00484 -0.00049 0.04963 19 R19 -0.00016 -0.00365 0.00111 0.05584 20 R20 0.01916 -0.01190 0.00007 0.07003 21 R21 0.00739 -0.00543 -0.00024 0.07190 22 R22 -0.00017 -0.00433 -0.00030 0.07468 23 R23 0.12638 -0.14945 -0.00023 0.07710 24 R24 0.00010 -0.00663 0.00034 0.07945 25 R25 0.00010 -0.01171 0.00087 0.08498 26 A1 0.01217 0.03043 -0.00173 0.08790 27 A2 0.01586 0.01213 -0.00352 0.09162 28 A3 -0.01711 -0.02759 -0.00037 0.09280 29 A4 -0.02457 -0.00442 0.00011 0.10209 30 A5 -0.01494 -0.03437 0.00040 0.10774 31 A6 0.02424 -0.02779 0.00208 0.11396 32 A7 -0.02838 0.00981 0.00033 0.12787 33 A8 0.00655 -0.01002 -0.00044 0.13514 34 A9 0.01086 0.00234 0.00086 0.14822 35 A10 0.00914 -0.00924 0.00009 0.15694 36 A11 0.00748 0.01215 0.00228 0.15971 37 A12 -0.00429 -0.00717 0.00087 0.20555 38 A13 0.02398 0.01569 0.00082 0.21912 39 A14 0.00184 -0.01192 0.00154 0.24423 40 A15 -0.01518 0.01388 -0.00039 0.24955 41 A16 -0.00761 -0.02581 0.00477 0.25354 42 A17 -0.00684 0.01266 -0.00888 0.27283 43 A18 0.00280 -0.00738 -0.00058 0.27866 44 A19 -0.00516 0.02556 0.00150 0.31246 45 A20 -0.01607 -0.01545 0.01099 0.32144 46 A21 -0.00547 -0.03964 -0.00553 0.36363 47 A22 0.02226 0.02270 -0.00113 0.37006 48 A23 0.00127 -0.01843 -0.00123 0.37166 49 A24 0.00047 -0.02782 -0.00020 0.37230 50 A25 -0.03296 -0.00261 -0.00064 0.37231 51 A26 0.01667 0.02996 -0.00064 0.37233 52 A27 0.01669 -0.02763 0.00128 0.37239 53 A28 0.03377 0.01950 0.00032 0.37252 54 A29 -0.01699 0.01211 0.00046 0.37256 55 A30 -0.01815 -0.02892 -0.00021 0.37277 56 A31 -0.00647 -0.00630 -0.00613 0.37837 57 A32 0.00394 -0.00182 -0.00372 0.38389 58 A33 0.00405 0.00803 -0.00963 0.38623 59 A34 0.01651 -0.02176 -0.00628 0.46969 60 A35 0.01415 -0.00812 0.00160 0.50766 61 A36 -0.00754 0.00050 -0.00418 0.59176 62 A37 -0.00688 0.00754 0.00361 0.80344 63 A38 0.09038 -0.05602 0.00110 0.97885 64 A39 0.02058 -0.02277 0.000001000.00000 65 A40 -0.07770 -0.02882 0.000001000.00000 66 A41 -0.04411 0.02259 0.000001000.00000 67 A42 -0.00052 -0.00340 0.000001000.00000 68 A43 0.03614 0.02962 0.000001000.00000 69 A44 -0.08464 -0.00197 0.000001000.00000 70 A45 0.02064 -0.02433 0.000001000.00000 71 A46 0.05981 -0.08311 0.000001000.00000 72 A47 0.01518 0.01513 0.000001000.00000 73 A48 0.01485 0.01162 0.000001000.00000 74 A49 -0.03386 0.03117 0.000001000.00000 75 D1 0.03256 0.08779 0.000001000.00000 76 D2 0.03134 0.07538 0.000001000.00000 77 D3 0.03515 0.06281 0.000001000.00000 78 D4 0.03012 -0.00448 0.000001000.00000 79 D5 0.02889 -0.01688 0.000001000.00000 80 D6 0.03271 -0.02945 0.000001000.00000 81 D7 0.00799 0.03881 0.000001000.00000 82 D8 0.00676 0.02640 0.000001000.00000 83 D9 0.01058 0.01383 0.000001000.00000 84 D10 -0.05271 -0.09414 0.000001000.00000 85 D11 -0.06262 -0.08162 0.000001000.00000 86 D12 -0.03977 0.00682 0.000001000.00000 87 D13 -0.04969 0.01934 0.000001000.00000 88 D14 -0.02692 -0.04916 0.000001000.00000 89 D15 -0.03683 -0.03664 0.000001000.00000 90 D16 -0.09615 0.00581 0.000001000.00000 91 D17 -0.10786 0.01338 0.000001000.00000 92 D18 -0.11796 0.01131 0.000001000.00000 93 D19 -0.09064 0.02362 0.000001000.00000 94 D20 -0.10235 0.03119 0.000001000.00000 95 D21 -0.11245 0.02912 0.000001000.00000 96 D22 -0.11387 0.00470 0.000001000.00000 97 D23 -0.12559 0.01227 0.000001000.00000 98 D24 -0.13568 0.01020 0.000001000.00000 99 D25 -0.00295 -0.00087 0.000001000.00000 100 D26 0.00443 -0.03170 0.000001000.00000 101 D27 0.00002 -0.03964 0.000001000.00000 102 D28 0.00067 0.01189 0.000001000.00000 103 D29 0.00806 -0.01895 0.000001000.00000 104 D30 0.00364 -0.02689 0.000001000.00000 105 D31 -0.00410 0.01911 0.000001000.00000 106 D32 0.00328 -0.01172 0.000001000.00000 107 D33 -0.00113 -0.01966 0.000001000.00000 108 D34 0.03098 -0.08060 0.000001000.00000 109 D35 0.03874 0.01505 0.000001000.00000 110 D36 0.03371 -0.03971 0.000001000.00000 111 D37 0.01903 -0.05764 0.000001000.00000 112 D38 0.02679 0.03802 0.000001000.00000 113 D39 0.02175 -0.01674 0.000001000.00000 114 D40 0.02332 -0.04142 0.000001000.00000 115 D41 0.03107 0.05423 0.000001000.00000 116 D42 0.02604 -0.00052 0.000001000.00000 117 D43 -0.05566 0.08517 0.000001000.00000 118 D44 -0.05971 0.08995 0.000001000.00000 119 D45 -0.05504 -0.00513 0.000001000.00000 120 D46 -0.05909 -0.00036 0.000001000.00000 121 D47 -0.06244 0.03294 0.000001000.00000 122 D48 -0.06649 0.03772 0.000001000.00000 123 D49 -0.10997 0.02188 0.000001000.00000 124 D50 -0.10263 0.02504 0.000001000.00000 125 D51 -0.11547 0.01020 0.000001000.00000 126 D52 -0.10387 0.00613 0.000001000.00000 127 D53 -0.09654 0.00929 0.000001000.00000 128 D54 -0.10937 -0.00555 0.000001000.00000 129 D55 -0.12742 -0.00617 0.000001000.00000 130 D56 -0.12009 -0.00301 0.000001000.00000 131 D57 -0.13292 -0.01784 0.000001000.00000 132 D58 0.08238 0.00831 0.000001000.00000 133 D59 0.09217 -0.00896 0.000001000.00000 134 D60 0.08641 0.01023 0.000001000.00000 135 D61 0.09620 -0.00705 0.000001000.00000 136 D62 0.04158 -0.01445 0.000001000.00000 137 D63 0.02143 -0.01356 0.000001000.00000 138 D64 0.02478 -0.03728 0.000001000.00000 139 D65 0.03114 -0.01492 0.000001000.00000 140 D66 0.04847 -0.13391 0.000001000.00000 141 D67 0.04999 -0.03910 0.000001000.00000 142 D68 0.05635 -0.01675 0.000001000.00000 143 D69 0.07368 -0.13574 0.000001000.00000 144 D70 -0.09643 0.03530 0.000001000.00000 145 D71 -0.11556 0.03000 0.000001000.00000 146 D72 0.07009 -0.00340 0.000001000.00000 147 D73 0.11511 -0.04331 0.000001000.00000 148 D74 0.10656 0.06538 0.000001000.00000 149 D75 0.09429 0.00342 0.000001000.00000 150 D76 0.13932 -0.03648 0.000001000.00000 151 D77 0.13077 0.07221 0.000001000.00000 152 D78 0.08592 -0.02246 0.000001000.00000 153 D79 0.00554 -0.02829 0.000001000.00000 154 D80 0.00489 0.09388 0.000001000.00000 155 D81 -0.00571 0.04018 0.000001000.00000 156 D82 -0.08609 0.03435 0.000001000.00000 157 D83 -0.08674 0.15652 0.000001000.00000 158 D84 0.01707 -0.06509 0.000001000.00000 159 D85 -0.06332 -0.07092 0.000001000.00000 160 D86 -0.06397 0.05125 0.000001000.00000 RFO step: Lambda0=1.378640783D-05 Lambda=-3.21378744D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11205163 RMS(Int)= 0.00526199 Iteration 2 RMS(Cart)= 0.00713215 RMS(Int)= 0.00146152 Iteration 3 RMS(Cart)= 0.00002280 RMS(Int)= 0.00146142 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00146142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79781 0.00920 0.00000 0.05054 0.05076 2.84857 R2 2.63979 -0.00153 0.00000 0.00010 0.00088 2.64068 R3 2.08340 0.00022 0.00000 0.00209 0.00209 2.08550 R4 4.05735 0.00004 0.00000 0.02563 0.02490 4.08225 R5 2.91193 -0.01474 0.00000 -0.06930 -0.06920 2.84273 R6 2.13025 -0.00072 0.00000 -0.00145 -0.00145 2.12880 R7 2.12342 -0.00142 0.00000 -0.00466 -0.00466 2.11875 R8 2.80605 0.00495 0.00000 0.01895 0.01851 2.82455 R9 2.13074 -0.00136 0.00000 -0.00635 -0.00635 2.12439 R10 2.12351 -0.00122 0.00000 -0.00131 -0.00131 2.12219 R11 2.62806 0.00386 0.00000 0.00229 0.00272 2.63078 R12 2.08287 0.00046 0.00000 -0.00062 -0.00062 2.08225 R13 4.09278 -0.00026 0.00000 0.01697 0.01690 4.10967 R14 2.65199 -0.00813 0.00000 -0.02831 -0.02701 2.62498 R15 2.07991 0.00017 0.00000 0.00077 0.00077 2.08068 R16 2.07991 -0.00058 0.00000 0.00038 0.00038 2.08029 R17 2.65889 0.00091 0.00000 0.00892 0.00986 2.66875 R18 2.81837 -0.00067 0.00000 -0.00828 -0.00788 2.81049 R19 2.30769 -0.00091 0.00000 0.00128 0.00128 2.30897 R20 2.66086 0.00161 0.00000 0.00830 0.00848 2.66934 R21 2.81097 0.00058 0.00000 0.00812 0.00730 2.81827 R22 2.30434 0.00355 0.00000 0.00816 0.00816 2.31250 R23 2.66975 -0.00379 0.00000 -0.02448 -0.02630 2.64345 R24 2.06513 -0.00053 0.00000 -0.00286 -0.00286 2.06227 R25 2.06737 -0.00075 0.00000 -0.00562 -0.00562 2.06175 A1 2.07491 0.00068 0.00000 -0.00843 -0.00889 2.06601 A2 2.02543 0.00015 0.00000 0.02363 0.02387 2.04930 A3 1.69253 -0.00045 0.00000 -0.01651 -0.01800 1.67454 A4 2.10216 -0.00065 0.00000 -0.00769 -0.00736 2.09480 A5 1.69888 0.00018 0.00000 0.01792 0.01681 1.71569 A6 1.69690 -0.00015 0.00000 -0.01978 -0.01754 1.67936 A7 1.98040 0.00013 0.00000 -0.00918 -0.01248 1.96792 A8 1.85998 0.00137 0.00000 0.02206 0.02210 1.88208 A9 1.91345 0.00183 0.00000 0.03146 0.03305 1.94650 A10 1.90962 -0.00169 0.00000 -0.01582 -0.01382 1.89580 A11 1.93614 -0.00183 0.00000 -0.02666 -0.02649 1.90965 A12 1.85877 0.00030 0.00000 0.00034 -0.00104 1.85773 A13 1.97647 0.00014 0.00000 0.00900 0.00539 1.98186 A14 1.91524 -0.00191 0.00000 -0.01318 -0.01248 1.90277 A15 1.92785 -0.00101 0.00000 -0.02066 -0.01957 1.90828 A16 1.87065 0.00154 0.00000 0.02814 0.02992 1.90057 A17 1.91714 0.00093 0.00000 0.00105 0.00150 1.91864 A18 1.85148 0.00038 0.00000 -0.00384 -0.00471 1.84677 A19 2.09590 0.00033 0.00000 0.02513 0.02380 2.11970 A20 2.03354 -0.00048 0.00000 -0.01548 -0.01499 2.01855 A21 1.63772 0.00088 0.00000 -0.00202 -0.00286 1.63487 A22 2.08746 0.00018 0.00000 0.00649 0.00652 2.09397 A23 1.69700 -0.00039 0.00000 -0.02835 -0.02936 1.66765 A24 1.71772 -0.00054 0.00000 -0.01086 -0.00922 1.70850 A25 2.06868 -0.00062 0.00000 -0.00255 -0.00400 2.06468 A26 2.09511 0.00166 0.00000 0.00791 0.00873 2.10384 A27 2.10232 -0.00093 0.00000 -0.00797 -0.00765 2.09468 A28 2.05466 0.00001 0.00000 0.00139 0.00034 2.05500 A29 2.10360 0.00111 0.00000 0.01135 0.01173 2.11533 A30 2.10888 -0.00093 0.00000 -0.01017 -0.00976 2.09912 A31 1.90662 -0.00074 0.00000 -0.00473 -0.00588 1.90073 A32 2.02719 0.00069 0.00000 0.00525 0.00529 2.03248 A33 2.34694 0.00010 0.00000 0.00283 0.00281 2.34975 A34 1.88011 -0.00018 0.00000 0.00251 0.00121 1.88131 A35 1.90489 -0.00106 0.00000 -0.00540 -0.00794 1.89695 A36 2.02463 0.00117 0.00000 0.00569 0.00685 2.03148 A37 2.35357 -0.00011 0.00000 -0.00002 0.00115 2.35472 A38 1.69882 0.00060 0.00000 0.04891 0.05112 1.74994 A39 1.87854 -0.00073 0.00000 -0.01443 -0.01995 1.85859 A40 1.56513 0.00004 0.00000 -0.01026 -0.00749 1.55764 A41 1.86817 0.00068 0.00000 0.00312 0.00300 1.87117 A42 2.11144 -0.00047 0.00000 -0.01337 -0.01350 2.09794 A43 2.20390 -0.00019 0.00000 0.00049 0.00076 2.20466 A44 1.76866 -0.00089 0.00000 -0.06816 -0.06395 1.70470 A45 1.87697 -0.00043 0.00000 0.01561 0.00940 1.88637 A46 1.52833 0.00081 0.00000 0.00089 0.00295 1.53128 A47 1.85938 0.00139 0.00000 0.01155 0.01091 1.87030 A48 2.09850 -0.00051 0.00000 0.02110 0.02041 2.11891 A49 2.21431 -0.00076 0.00000 -0.00931 -0.00883 2.20548 D1 -0.63508 0.00049 0.00000 -0.08967 -0.09000 -0.72508 D2 1.46767 -0.00061 0.00000 -0.09991 -0.09988 1.36780 D3 -2.81045 0.00138 0.00000 -0.07226 -0.07129 -2.88174 D4 2.92485 0.00022 0.00000 -0.10638 -0.10761 2.81724 D5 -1.25557 -0.00088 0.00000 -0.11662 -0.11750 -1.37307 D6 0.74949 0.00111 0.00000 -0.08897 -0.08890 0.66058 D7 1.15185 0.00059 0.00000 -0.08059 -0.08307 1.06878 D8 -3.02858 -0.00050 0.00000 -0.09082 -0.09295 -3.12153 D9 -1.02352 0.00148 0.00000 -0.06317 -0.06436 -1.08788 D10 0.64655 -0.00140 0.00000 -0.01255 -0.01280 0.63375 D11 -2.68497 -0.00042 0.00000 0.00136 0.00024 -2.68473 D12 -2.93219 -0.00090 0.00000 0.01252 0.01290 -2.91930 D13 0.01948 0.00008 0.00000 0.02643 0.02593 0.04541 D14 -1.13672 -0.00114 0.00000 -0.00174 0.00061 -1.13611 D15 1.81495 -0.00016 0.00000 0.01217 0.01365 1.82860 D16 -3.00763 -0.00104 0.00000 -0.12896 -0.12780 -3.13542 D17 -1.06020 -0.00002 0.00000 -0.13948 -0.13921 -1.19940 D18 1.17478 -0.00062 0.00000 -0.14606 -0.14568 1.02910 D19 -0.90582 -0.00040 0.00000 -0.13741 -0.13747 -1.04329 D20 1.04161 0.00062 0.00000 -0.14793 -0.14888 0.89273 D21 -3.00660 0.00002 0.00000 -0.15452 -0.15535 3.12123 D22 1.22512 -0.00106 0.00000 -0.14581 -0.14543 1.07970 D23 -3.11063 -0.00005 0.00000 -0.15634 -0.15684 3.01572 D24 -0.87565 -0.00064 0.00000 -0.16292 -0.16332 -1.03897 D25 0.05762 -0.00038 0.00000 0.14939 0.14812 0.20574 D26 2.14696 0.00034 0.00000 0.18189 0.18103 2.32799 D27 -2.10097 -0.00093 0.00000 0.15719 0.15710 -1.94387 D28 -2.01684 -0.00103 0.00000 0.13829 0.13763 -1.87921 D29 0.07250 -0.00031 0.00000 0.17079 0.17053 0.24304 D30 2.10776 -0.00158 0.00000 0.14609 0.14661 2.25436 D31 2.22069 0.00072 0.00000 0.16335 0.16199 2.38268 D32 -1.97316 0.00143 0.00000 0.19584 0.19490 -1.77826 D33 0.06209 0.00017 0.00000 0.17115 0.17098 0.23307 D34 0.53004 -0.00033 0.00000 -0.12737 -0.12800 0.40203 D35 -2.99596 -0.00023 0.00000 -0.08151 -0.08147 -3.07743 D36 -1.22645 -0.00046 0.00000 -0.09746 -0.09573 -1.32218 D37 -1.58463 0.00091 0.00000 -0.13583 -0.13680 -1.72144 D38 1.17255 0.00101 0.00000 -0.08997 -0.09027 1.08228 D39 2.94206 0.00078 0.00000 -0.10592 -0.10453 2.83753 D40 2.69449 -0.00084 0.00000 -0.14706 -0.14854 2.54595 D41 -0.83150 -0.00074 0.00000 -0.10120 -0.10201 -0.93351 D42 0.93800 -0.00098 0.00000 -0.11714 -0.11627 0.82174 D43 -0.57243 -0.00023 0.00000 0.02951 0.02914 -0.54329 D44 2.76567 -0.00072 0.00000 0.04531 0.04603 2.81170 D45 2.96539 -0.00020 0.00000 -0.01315 -0.01491 2.95048 D46 0.02031 -0.00069 0.00000 0.00265 0.00198 0.02229 D47 1.15037 0.00063 0.00000 0.01543 0.01237 1.16274 D48 -1.79471 0.00014 0.00000 0.03122 0.02926 -1.76545 D49 3.08041 0.00062 0.00000 -0.11881 -0.12048 2.95993 D50 1.15108 -0.00016 0.00000 -0.13743 -0.13794 1.01315 D51 -1.08721 0.00020 0.00000 -0.13034 -0.13133 -1.21854 D52 0.96865 0.00018 0.00000 -0.13967 -0.13991 0.82874 D53 -0.96068 -0.00060 0.00000 -0.15830 -0.15737 -1.11804 D54 3.08421 -0.00024 0.00000 -0.15121 -0.15076 2.93345 D55 -1.15150 0.00023 0.00000 -0.13670 -0.13770 -1.28920 D56 -3.08083 -0.00055 0.00000 -0.15532 -0.15515 3.04721 D57 0.96406 -0.00019 0.00000 -0.14823 -0.14855 0.81551 D58 -0.02963 0.00064 0.00000 0.03843 0.03777 0.00815 D59 -2.98069 -0.00058 0.00000 0.02202 0.02242 -2.95827 D60 2.91462 0.00143 0.00000 0.02442 0.02287 2.93749 D61 -0.03645 0.00022 0.00000 0.00800 0.00752 -0.02893 D62 0.10315 -0.00089 0.00000 -0.06315 -0.06487 0.03829 D63 -2.97431 -0.00152 0.00000 -0.10720 -0.10943 -3.08374 D64 1.87900 0.00039 0.00000 -0.00624 -0.01032 1.86867 D65 -0.08180 0.00074 0.00000 0.00023 0.00136 -0.08044 D66 -2.76661 0.00068 0.00000 -0.04085 -0.04156 -2.80817 D67 -1.34330 0.00120 0.00000 0.04922 0.04577 -1.29753 D68 2.97909 0.00156 0.00000 0.05569 0.05745 3.03654 D69 0.29428 0.00150 0.00000 0.01461 0.01453 0.30881 D70 -0.08536 0.00063 0.00000 0.09999 0.10093 0.01557 D71 3.04419 0.00079 0.00000 0.11884 0.12051 -3.11848 D72 -1.90375 0.00026 0.00000 -0.10374 -0.09961 -2.00335 D73 0.03411 -0.00012 0.00000 -0.10001 -0.10048 -0.06637 D74 2.73797 -0.00007 0.00000 -0.11923 -0.11900 2.61897 D75 1.25311 0.00004 0.00000 -0.12769 -0.12441 1.12869 D76 -3.09222 -0.00034 0.00000 -0.12395 -0.12528 3.06568 D77 -0.38836 -0.00029 0.00000 -0.14317 -0.14380 -0.53217 D78 -0.04617 0.00089 0.00000 0.17483 0.17309 0.12692 D79 1.83866 0.00030 0.00000 0.10938 0.10947 1.94812 D80 -1.79941 0.00052 0.00000 0.16510 0.16561 -1.63380 D81 -1.85678 0.00023 0.00000 0.12445 0.12261 -1.73417 D82 0.02805 -0.00036 0.00000 0.05900 0.05899 0.08704 D83 2.67316 -0.00014 0.00000 0.11472 0.11513 2.78830 D84 1.75248 0.00025 0.00000 0.14942 0.14716 1.89964 D85 -2.64588 -0.00034 0.00000 0.08397 0.08354 -2.56234 D86 -0.00077 -0.00012 0.00000 0.13970 0.13969 0.13892 Item Value Threshold Converged? Maximum Force 0.014737 0.000450 NO RMS Force 0.001826 0.000300 NO Maximum Displacement 0.438548 0.001800 NO RMS Displacement 0.111934 0.001200 NO Predicted change in Energy=-2.575961D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.606681 -0.458737 -1.455952 2 6 0 -3.323931 -1.246807 -1.531767 3 6 0 -2.104207 -0.396186 -1.304480 4 6 0 -2.416877 0.968614 -0.781364 5 6 0 -3.604807 1.232808 -0.105272 6 6 0 -4.735808 0.504722 -0.452079 7 1 0 -1.424084 -0.917857 -0.577109 8 1 0 -3.360610 -2.043060 -0.735736 9 1 0 -3.227434 -1.782342 -2.512058 10 1 0 -5.507020 -0.908714 -1.908543 11 1 0 -1.553719 1.643021 -0.661901 12 1 0 -3.698259 2.124167 0.534304 13 1 0 -5.724566 0.798910 -0.067814 14 1 0 -1.523555 -0.315262 -2.262322 15 6 0 -5.401388 1.672965 -3.056159 16 8 0 -5.099892 2.950814 -2.535940 17 6 0 -3.708345 3.002996 -2.298904 18 6 0 -3.104582 1.702606 -2.709533 19 6 0 -4.153741 0.864775 -3.102091 20 1 0 -2.076659 1.665376 -3.074136 21 1 0 -4.072687 -0.020324 -3.734847 22 8 0 -6.563483 1.476941 -3.378711 23 8 0 -3.276822 4.042773 -1.819170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507397 0.000000 3 C 2.507833 1.504307 0.000000 4 C 2.699562 2.508772 1.494688 0.000000 5 C 2.385249 2.874416 2.518635 1.392148 0.000000 6 C 1.397386 2.495390 2.909217 2.387690 1.389082 7 H 3.333478 2.151511 1.124179 2.141525 3.098958 8 H 2.140439 1.126512 2.148071 3.156405 3.344911 9 H 2.183944 1.121196 2.154370 3.349636 3.876359 10 H 1.103598 2.241014 3.493810 3.787331 3.384718 11 H 3.790578 3.498774 2.207784 1.101880 2.164503 12 H 3.384929 3.971428 3.503471 2.169845 1.101051 13 H 2.181347 3.477235 4.008066 3.388032 2.164036 14 H 3.190060 2.154725 1.123017 2.153973 3.373573 15 C 2.781434 3.894183 4.268625 3.818128 3.482696 16 O 3.610356 4.667164 4.657578 3.769114 3.330912 17 C 3.674394 4.335562 3.888004 2.847723 2.820693 18 C 2.915334 3.183439 2.716589 2.174745 2.693160 19 C 2.160234 2.759217 3.003667 2.900560 3.068827 20 H 3.678502 3.523548 2.717071 2.420336 3.366972 21 H 2.381326 2.630295 3.150058 3.527429 3.868211 22 O 3.357518 4.617867 5.262716 4.919242 4.419136 23 O 4.707871 5.297591 4.619988 3.356635 3.307707 6 7 8 9 10 6 C 0.000000 7 H 3.606505 0.000000 8 H 2.909093 2.245302 0.000000 9 H 3.427735 2.782703 1.800286 0.000000 10 H 2.171142 4.294551 2.696162 2.514750 0.000000 11 H 3.386066 2.565558 4.105789 4.237631 4.867654 12 H 2.161496 3.957401 4.369530 4.976225 4.293890 13 H 1.100840 4.658413 3.756488 4.344290 2.520236 14 H 3.777291 1.792473 2.947969 2.262277 4.042937 15 C 2.930703 5.355090 4.833009 4.118406 2.827233 16 O 3.233946 5.684646 5.586109 5.090131 3.931328 17 C 3.272281 4.853402 5.294062 4.814164 4.323088 18 C 3.031819 3.773345 4.241632 3.492700 3.637621 19 C 2.736970 4.123632 3.831996 2.865905 2.530056 20 H 3.910674 3.651587 4.568275 3.677903 4.444313 21 H 3.389980 4.218053 3.686893 2.305292 2.486350 22 O 3.584799 6.324354 5.443722 4.743758 2.994805 23 O 4.063913 5.439044 6.182088 5.866387 5.431298 11 12 13 14 15 11 H 0.000000 12 H 2.502291 0.000000 13 H 4.296677 2.494950 0.000000 14 H 2.529255 4.301311 4.868854 0.000000 15 C 4.531879 3.999457 3.130275 4.429539 0.000000 16 O 4.218731 3.474813 3.333550 4.851011 1.412242 17 C 3.028486 2.966397 3.728392 3.973095 2.282283 18 C 2.569344 3.324552 3.828794 2.602199 2.323003 19 C 3.649700 3.875165 3.417406 3.002596 1.487246 20 H 2.468369 3.982576 4.805825 2.210858 3.324786 21 H 4.307541 4.792148 4.104507 2.958613 2.256832 22 O 5.701436 4.892862 3.482175 5.464357 1.221855 23 O 3.172880 3.065534 4.425082 4.718347 3.414661 16 17 18 19 20 16 O 0.000000 17 C 1.412556 0.000000 18 C 2.359962 1.491362 0.000000 19 C 2.359510 2.327118 1.398856 0.000000 20 H 3.328955 2.247801 1.091305 2.226210 0.000000 21 H 3.364548 3.366770 2.226428 1.091031 2.694855 22 O 2.241576 3.412718 3.530258 2.501624 4.501096 23 O 2.242703 1.223721 2.509740 3.537590 2.944036 21 22 23 21 H 0.000000 22 O 2.927918 0.000000 23 O 4.562014 4.451719 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 -1.191479 1.332877 0.459164 2 6 0 -2.393515 0.908293 -0.345251 3 6 0 -2.403153 -0.566258 -0.642815 4 6 0 -1.392622 -1.340273 0.140653 5 6 0 -0.884211 -0.860531 1.344580 6 6 0 -0.773825 0.514040 1.511666 7 1 0 -3.426269 -0.977502 -0.423978 8 1 0 -3.314881 1.160824 0.251695 9 1 0 -2.469985 1.482702 -1.305088 10 1 0 -0.932135 2.405569 0.457667 11 1 0 -1.326325 -2.414411 -0.095928 12 1 0 -0.395561 -1.543001 2.057159 13 1 0 -0.221708 0.926109 2.370279 14 1 0 -2.238362 -0.724805 -1.742303 15 6 0 1.492893 1.130867 -0.240628 16 8 0 2.141889 -0.033973 0.224537 17 6 0 1.421106 -1.150243 -0.254761 18 6 0 0.276705 -0.662719 -1.077456 19 6 0 0.280095 0.734235 -1.004635 20 1 0 -0.100909 -1.265892 -1.904823 21 1 0 -0.200413 1.419657 -1.704391 22 8 0 2.024960 2.196309 0.032626 23 8 0 1.837472 -2.251209 0.079913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575684 0.8638660 0.6561229 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2361596883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999403 -0.033354 -0.002908 0.008479 Ang= -3.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.491709976270E-01 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005019264 -0.007500558 0.003872315 2 6 -0.017540641 0.000098776 -0.000992506 3 6 0.008022080 0.008551024 0.002515486 4 6 0.003911154 -0.001194297 -0.000921073 5 6 0.008739576 0.005110572 0.000384944 6 6 -0.007612119 -0.008342790 -0.006725811 7 1 0.000693869 0.001256100 0.002092974 8 1 -0.002851947 -0.000122370 -0.000371792 9 1 -0.003202525 0.000447339 -0.000770352 10 1 0.002109493 -0.001159085 0.001415662 11 1 0.000127993 0.000365185 0.000426741 12 1 0.001093520 -0.000618427 0.001799000 13 1 -0.000291286 -0.000455132 -0.000848348 14 1 0.001679278 0.001530235 -0.000214732 15 6 -0.003025206 0.001693537 0.000583673 16 8 0.002326250 -0.001519740 -0.000446717 17 6 -0.000793686 0.005252111 0.000505127 18 6 0.005331366 0.005937050 0.003424000 19 6 -0.005111048 -0.003479234 -0.002243384 20 1 0.001828005 -0.000681688 0.001386827 21 1 -0.000139867 0.000177315 -0.002745463 22 8 0.002937896 0.000893797 0.001954990 23 8 -0.003251418 -0.006239721 -0.004081561 ------------------------------------------------------------------- Cartesian Forces: Max 0.017540641 RMS 0.004077155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016432499 RMS 0.002370143 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10454 -0.00017 0.00483 0.00841 0.01317 Eigenvalues --- 0.01756 0.01945 0.02076 0.02195 0.02575 Eigenvalues --- 0.03249 0.03295 0.03454 0.03589 0.04017 Eigenvalues --- 0.04125 0.04881 0.04974 0.05576 0.07051 Eigenvalues --- 0.07276 0.07548 0.07703 0.07905 0.08453 Eigenvalues --- 0.08848 0.09195 0.09252 0.10176 0.10845 Eigenvalues --- 0.11505 0.12841 0.13548 0.14838 0.15692 Eigenvalues --- 0.15980 0.20510 0.21850 0.24445 0.25000 Eigenvalues --- 0.25324 0.27462 0.27887 0.31257 0.32307 Eigenvalues --- 0.36386 0.37006 0.37180 0.37230 0.37231 Eigenvalues --- 0.37234 0.37243 0.37253 0.37257 0.37278 Eigenvalues --- 0.37951 0.38432 0.38753 0.46865 0.50756 Eigenvalues --- 0.59192 0.80355 0.979021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 D83 R23 R2 1 0.59418 0.59139 0.15605 -0.14907 -0.14394 R11 D69 D66 R14 D10 1 -0.13812 -0.13760 -0.13491 0.12323 -0.09334 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03304 -0.03995 0.00254 -0.10454 2 R2 0.15581 -0.14394 -0.00049 -0.00017 3 R3 -0.00060 -0.00478 -0.00128 0.00483 4 R4 -0.49826 0.59418 -0.00009 0.00841 5 R5 -0.00117 -0.00926 -0.00026 0.01317 6 R6 -0.00101 0.00236 -0.00117 0.01756 7 R7 -0.00091 0.00100 -0.00001 0.01945 8 R8 0.03877 -0.02665 0.00036 0.02076 9 R9 -0.00097 -0.00100 0.00075 0.02195 10 R10 -0.00094 0.00568 0.00045 0.02575 11 R11 0.07410 -0.13812 0.00023 0.03249 12 R12 -0.00057 -0.00159 0.00008 0.03295 13 R13 -0.45379 0.59139 -0.00016 0.03454 14 R14 -0.11452 0.12323 0.00027 0.03589 15 R15 -0.00055 0.00016 -0.00032 0.04017 16 R16 -0.00055 -0.00207 0.00017 0.04125 17 R17 0.00087 -0.00595 -0.00124 0.04881 18 R18 -0.01315 -0.00356 -0.00088 0.04974 19 R19 0.00065 -0.00359 0.00242 0.05576 20 R20 0.02023 -0.01209 -0.00104 0.07051 21 R21 0.00996 -0.00698 0.00028 0.07276 22 R22 0.00062 -0.00420 0.00120 0.07548 23 R23 0.12559 -0.14907 -0.00067 0.07703 24 R24 -0.00038 -0.00670 -0.00319 0.07905 25 R25 -0.00037 -0.01181 -0.00200 0.08453 26 A1 0.01069 0.02900 0.00082 0.08848 27 A2 0.01654 0.01011 -0.00169 0.09195 28 A3 -0.01573 -0.02414 0.00304 0.09252 29 A4 -0.02673 -0.00291 0.00098 0.10176 30 A5 -0.01405 -0.03720 -0.00186 0.10845 31 A6 0.02901 -0.02802 -0.00076 0.11505 32 A7 -0.03332 0.01558 -0.00096 0.12841 33 A8 0.00702 -0.01169 0.00294 0.13548 34 A9 0.01217 0.00227 -0.00173 0.14838 35 A10 0.01096 -0.01164 -0.00044 0.15692 36 A11 0.00914 0.01022 -0.00126 0.15980 37 A12 -0.00436 -0.00693 0.00025 0.20510 38 A13 0.02795 0.01042 -0.00110 0.21850 39 A14 -0.00019 -0.01054 -0.00276 0.24445 40 A15 -0.01657 0.01491 -0.00003 0.25000 41 A16 -0.00808 -0.02308 -0.00804 0.25324 42 A17 -0.00891 0.01426 0.01038 0.27462 43 A18 0.00433 -0.00770 0.00075 0.27887 44 A19 -0.00604 0.02310 -0.00109 0.31257 45 A20 -0.01868 -0.01407 -0.01334 0.32307 46 A21 -0.00200 -0.04290 -0.00461 0.36386 47 A22 0.02351 0.01994 -0.00042 0.37006 48 A23 0.00091 -0.01604 0.00270 0.37180 49 A24 0.00395 -0.02710 0.00016 0.37230 50 A25 -0.03831 0.00012 0.00016 0.37231 51 A26 0.01928 0.02905 -0.00087 0.37234 52 A27 0.01953 -0.02921 -0.00215 0.37243 53 A28 0.03481 0.01734 -0.00030 0.37253 54 A29 -0.01717 0.01313 -0.00082 0.37257 55 A30 -0.01879 -0.02784 -0.00083 0.37278 56 A31 -0.00525 -0.00476 0.01064 0.37951 57 A32 0.00468 -0.00315 0.00265 0.38432 58 A33 0.00108 0.00786 0.01398 0.38753 59 A34 0.01787 -0.02326 -0.00111 0.46865 60 A35 0.01990 -0.01059 -0.00379 0.50756 61 A36 -0.00839 0.00176 0.00694 0.59192 62 A37 -0.01133 0.00887 -0.00379 0.80355 63 A38 0.09897 -0.06163 -0.00633 0.97902 64 A39 0.01412 -0.02028 0.000001000.00000 65 A40 -0.07376 -0.02481 0.000001000.00000 66 A41 -0.04407 0.02466 0.000001000.00000 67 A42 -0.00236 -0.00130 0.000001000.00000 68 A43 0.03490 0.02713 0.000001000.00000 69 A44 -0.08439 0.00246 0.000001000.00000 70 A45 0.01548 -0.02236 0.000001000.00000 71 A46 0.07116 -0.08867 0.000001000.00000 72 A47 0.01948 0.01107 0.000001000.00000 73 A48 0.01333 0.00801 0.000001000.00000 74 A49 -0.03896 0.03275 0.000001000.00000 75 D1 0.02698 0.08730 0.000001000.00000 76 D2 0.02492 0.07452 0.000001000.00000 77 D3 0.03064 0.06036 0.000001000.00000 78 D4 0.03195 -0.00634 0.000001000.00000 79 D5 0.02990 -0.01912 0.000001000.00000 80 D6 0.03562 -0.03327 0.000001000.00000 81 D7 0.00406 0.03688 0.000001000.00000 82 D8 0.00200 0.02410 0.000001000.00000 83 D9 0.00772 0.00994 0.000001000.00000 84 D10 -0.04828 -0.09334 0.000001000.00000 85 D11 -0.05730 -0.07946 0.000001000.00000 86 D12 -0.04292 0.00612 0.000001000.00000 87 D13 -0.05194 0.02000 0.000001000.00000 88 D14 -0.02455 -0.05110 0.000001000.00000 89 D15 -0.03358 -0.03721 0.000001000.00000 90 D16 -0.09037 0.00119 0.000001000.00000 91 D17 -0.09890 0.00818 0.000001000.00000 92 D18 -0.11031 0.00487 0.000001000.00000 93 D19 -0.08580 0.01799 0.000001000.00000 94 D20 -0.09432 0.02499 0.000001000.00000 95 D21 -0.10574 0.02167 0.000001000.00000 96 D22 -0.10958 0.00020 0.000001000.00000 97 D23 -0.11810 0.00719 0.000001000.00000 98 D24 -0.12952 0.00388 0.000001000.00000 99 D25 -0.00064 0.00085 0.000001000.00000 100 D26 0.00767 -0.02935 0.000001000.00000 101 D27 0.00366 -0.03618 0.000001000.00000 102 D28 0.00399 0.01358 0.000001000.00000 103 D29 0.01230 -0.01662 0.000001000.00000 104 D30 0.00830 -0.02345 0.000001000.00000 105 D31 -0.00188 0.02273 0.000001000.00000 106 D32 0.00643 -0.00747 0.000001000.00000 107 D33 0.00243 -0.01431 0.000001000.00000 108 D34 0.03443 -0.08346 0.000001000.00000 109 D35 0.03505 0.01281 0.000001000.00000 110 D36 0.03558 -0.04120 0.000001000.00000 111 D37 0.02177 -0.06026 0.000001000.00000 112 D38 0.02239 0.03601 0.000001000.00000 113 D39 0.02292 -0.01800 0.000001000.00000 114 D40 0.02607 -0.04586 0.000001000.00000 115 D41 0.02669 0.05040 0.000001000.00000 116 D42 0.02722 -0.00360 0.000001000.00000 117 D43 -0.06438 0.08844 0.000001000.00000 118 D44 -0.06930 0.09229 0.000001000.00000 119 D45 -0.05675 -0.00554 0.000001000.00000 120 D46 -0.06167 -0.00170 0.000001000.00000 121 D47 -0.06728 0.03164 0.000001000.00000 122 D48 -0.07220 0.03549 0.000001000.00000 123 D49 -0.09878 0.01446 0.000001000.00000 124 D50 -0.09379 0.01796 0.000001000.00000 125 D51 -0.10705 0.00245 0.000001000.00000 126 D52 -0.09247 -0.00013 0.000001000.00000 127 D53 -0.08748 0.00337 0.000001000.00000 128 D54 -0.10074 -0.01213 0.000001000.00000 129 D55 -0.11764 -0.01172 0.000001000.00000 130 D56 -0.11265 -0.00822 0.000001000.00000 131 D57 -0.12591 -0.02372 0.000001000.00000 132 D58 0.08578 0.00677 0.000001000.00000 133 D59 0.09461 -0.01126 0.000001000.00000 134 D60 0.09069 0.01027 0.000001000.00000 135 D61 0.09953 -0.00776 0.000001000.00000 136 D62 0.03809 -0.01677 0.000001000.00000 137 D63 0.01592 -0.01481 0.000001000.00000 138 D64 0.02510 -0.03287 0.000001000.00000 139 D65 0.03572 -0.01263 0.000001000.00000 140 D66 0.05934 -0.13491 0.000001000.00000 141 D67 0.05302 -0.03556 0.000001000.00000 142 D68 0.06364 -0.01532 0.000001000.00000 143 D69 0.08726 -0.13760 0.000001000.00000 144 D70 -0.09205 0.03489 0.000001000.00000 145 D71 -0.11087 0.03040 0.000001000.00000 146 D72 0.07673 -0.00552 0.000001000.00000 147 D73 0.11808 -0.04468 0.000001000.00000 148 D74 0.10490 0.06110 0.000001000.00000 149 D75 0.10061 0.00009 0.000001000.00000 150 D76 0.14197 -0.03908 0.000001000.00000 151 D77 0.12879 0.06671 0.000001000.00000 152 D78 0.08880 -0.03200 0.000001000.00000 153 D79 0.00808 -0.03361 0.000001000.00000 154 D80 0.00009 0.08850 0.000001000.00000 155 D81 -0.01030 0.03555 0.000001000.00000 156 D82 -0.09101 0.03393 0.000001000.00000 157 D83 -0.09900 0.15605 0.000001000.00000 158 D84 0.01860 -0.06893 0.000001000.00000 159 D85 -0.06212 -0.07055 0.000001000.00000 160 D86 -0.07011 0.05157 0.000001000.00000 RFO step: Lambda0=6.174817630D-05 Lambda=-3.32669428D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09924908 RMS(Int)= 0.00457791 Iteration 2 RMS(Cart)= 0.00585098 RMS(Int)= 0.00111939 Iteration 3 RMS(Cart)= 0.00001611 RMS(Int)= 0.00111928 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84857 -0.01277 0.00000 -0.02540 -0.02532 2.82325 R2 2.64068 -0.00497 0.00000 -0.00584 -0.00545 2.63523 R3 2.08550 -0.00183 0.00000 -0.00175 -0.00175 2.08375 R4 4.08225 0.00265 0.00000 -0.00070 -0.00116 4.08109 R5 2.84273 0.01643 0.00000 0.03010 0.03006 2.87279 R6 2.12880 -0.00008 0.00000 -0.00074 -0.00074 2.12806 R7 2.11875 0.00018 0.00000 0.00236 0.00236 2.12111 R8 2.82455 -0.00411 0.00000 -0.00647 -0.00660 2.81795 R9 2.12439 0.00119 0.00000 0.00305 0.00305 2.12744 R10 2.12219 0.00116 0.00000 -0.00062 -0.00062 2.12158 R11 2.63078 -0.00127 0.00000 0.00156 0.00213 2.63291 R12 2.08225 0.00037 0.00000 0.00078 0.00078 2.08303 R13 4.10967 0.00051 0.00000 -0.01872 -0.01883 4.09084 R14 2.62498 0.01172 0.00000 0.01060 0.01160 2.63659 R15 2.08068 0.00045 0.00000 -0.00042 -0.00042 2.08027 R16 2.08029 -0.00016 0.00000 -0.00041 -0.00041 2.07988 R17 2.66875 -0.00193 0.00000 -0.00581 -0.00507 2.66368 R18 2.81049 0.00052 0.00000 0.00394 0.00385 2.81434 R19 2.30897 -0.00345 0.00000 -0.00225 -0.00225 2.30672 R20 2.66934 -0.00230 0.00000 -0.00509 -0.00454 2.66480 R21 2.81827 -0.00074 0.00000 -0.00351 -0.00389 2.81437 R22 2.31250 -0.00805 0.00000 -0.00513 -0.00513 2.30737 R23 2.64345 0.00813 0.00000 0.01759 0.01584 2.65929 R24 2.06227 0.00128 0.00000 0.00232 0.00232 2.06458 R25 2.06175 0.00144 0.00000 0.00333 0.00333 2.06508 A1 2.06601 0.00015 0.00000 0.02507 0.02355 2.08956 A2 2.04930 -0.00062 0.00000 -0.01987 -0.01887 2.03043 A3 1.67454 -0.00053 0.00000 -0.00957 -0.01045 1.66409 A4 2.09480 0.00039 0.00000 -0.00003 0.00055 2.09535 A5 1.71569 -0.00017 0.00000 -0.02358 -0.02356 1.69213 A6 1.67936 0.00088 0.00000 0.02004 0.02097 1.70033 A7 1.96792 0.00196 0.00000 0.01800 0.01304 1.98096 A8 1.88208 -0.00234 0.00000 -0.00585 -0.00498 1.87711 A9 1.94650 -0.00265 0.00000 -0.02203 -0.02014 1.92636 A10 1.89580 0.00105 0.00000 0.00476 0.00664 1.90244 A11 1.90965 0.00145 0.00000 0.00591 0.00711 1.91676 A12 1.85773 0.00049 0.00000 -0.00142 -0.00232 1.85541 A13 1.98186 -0.00122 0.00000 0.00421 -0.00098 1.98088 A14 1.90277 0.00155 0.00000 0.00028 0.00155 1.90431 A15 1.90828 0.00155 0.00000 0.00704 0.00876 1.91704 A16 1.90057 -0.00100 0.00000 -0.02070 -0.01879 1.88178 A17 1.91864 -0.00076 0.00000 0.00302 0.00419 1.92283 A18 1.84677 -0.00003 0.00000 0.00615 0.00536 1.85213 A19 2.11970 -0.00172 0.00000 -0.01935 -0.02094 2.09876 A20 2.01855 0.00132 0.00000 0.01015 0.01106 2.02961 A21 1.63487 -0.00080 0.00000 0.01462 0.01378 1.64865 A22 2.09397 0.00035 0.00000 -0.00215 -0.00198 2.09200 A23 1.66765 0.00017 0.00000 0.01972 0.01965 1.68730 A24 1.70850 0.00072 0.00000 -0.00171 -0.00093 1.70757 A25 2.06468 0.00007 0.00000 0.00082 -0.00038 2.06430 A26 2.10384 -0.00074 0.00000 0.00026 0.00080 2.10464 A27 2.09468 0.00077 0.00000 0.00357 0.00389 2.09857 A28 2.05500 0.00108 0.00000 0.00639 0.00509 2.06010 A29 2.11533 -0.00135 0.00000 -0.00697 -0.00640 2.10892 A30 2.09912 0.00033 0.00000 0.00173 0.00238 2.10150 A31 1.90073 0.00000 0.00000 0.00273 0.00201 1.90274 A32 2.03248 -0.00083 0.00000 -0.00351 -0.00313 2.02935 A33 2.34975 0.00082 0.00000 0.00078 0.00113 2.35088 A34 1.88131 0.00196 0.00000 0.00282 0.00271 1.88403 A35 1.89695 0.00121 0.00000 0.00517 0.00399 1.90094 A36 2.03148 -0.00131 0.00000 -0.00350 -0.00295 2.02853 A37 2.35472 0.00010 0.00000 -0.00156 -0.00101 2.35370 A38 1.74994 0.00192 0.00000 -0.02592 -0.02439 1.72555 A39 1.85859 0.00029 0.00000 0.02348 0.02015 1.87873 A40 1.55764 -0.00098 0.00000 -0.00264 -0.00109 1.55655 A41 1.87117 -0.00198 0.00000 -0.00183 -0.00159 1.86958 A42 2.09794 0.00077 0.00000 0.00692 0.00690 2.10483 A43 2.20466 0.00080 0.00000 -0.00321 -0.00326 2.20140 A44 1.70470 0.00033 0.00000 0.04750 0.05009 1.75479 A45 1.88637 0.00032 0.00000 -0.00728 -0.01117 1.87520 A46 1.53128 -0.00016 0.00000 -0.00146 -0.00021 1.53106 A47 1.87030 -0.00107 0.00000 -0.00302 -0.00343 1.86687 A48 2.11891 0.00050 0.00000 -0.01490 -0.01521 2.10370 A49 2.20548 0.00042 0.00000 0.00164 0.00181 2.20729 D1 -0.72508 0.00047 0.00000 0.14037 0.14031 -0.58477 D2 1.36780 0.00141 0.00000 0.15340 0.15330 1.52110 D3 -2.88174 -0.00088 0.00000 0.13590 0.13669 -2.74504 D4 2.81724 0.00060 0.00000 0.12699 0.12646 2.94370 D5 -1.37307 0.00154 0.00000 0.14003 0.13945 -1.23361 D6 0.66058 -0.00076 0.00000 0.12253 0.12285 0.78343 D7 1.06878 0.00001 0.00000 0.11324 0.11187 1.18065 D8 -3.12153 0.00095 0.00000 0.12628 0.12486 -2.99667 D9 -1.08788 -0.00135 0.00000 0.10878 0.10825 -0.97962 D10 0.63375 -0.00018 0.00000 -0.03142 -0.03214 0.60161 D11 -2.68473 0.00019 0.00000 -0.02385 -0.02494 -2.70967 D12 -2.91930 -0.00054 0.00000 -0.02214 -0.02205 -2.94135 D13 0.04541 -0.00018 0.00000 -0.01457 -0.01485 0.03056 D14 -1.13611 0.00050 0.00000 -0.01305 -0.01170 -1.14781 D15 1.82860 0.00087 0.00000 -0.00547 -0.00450 1.82409 D16 -3.13542 0.00059 0.00000 0.08495 0.08628 -3.04914 D17 -1.19940 -0.00036 0.00000 0.09876 0.09958 -1.09982 D18 1.02910 0.00010 0.00000 0.09849 0.09923 1.12833 D19 -1.04329 0.00059 0.00000 0.10380 0.10370 -0.93959 D20 0.89273 -0.00035 0.00000 0.11761 0.11699 1.00973 D21 3.12123 0.00010 0.00000 0.11734 0.11664 -3.04531 D22 1.07970 0.00117 0.00000 0.10342 0.10386 1.18355 D23 3.01572 0.00022 0.00000 0.11723 0.11716 3.13287 D24 -1.03897 0.00067 0.00000 0.11696 0.11681 -0.92216 D25 0.20574 -0.00014 0.00000 -0.18133 -0.18200 0.02374 D26 2.32799 -0.00112 0.00000 -0.20482 -0.20554 2.12245 D27 -1.94387 0.00054 0.00000 -0.19349 -0.19341 -2.13727 D28 -1.87921 0.00087 0.00000 -0.18843 -0.18857 -2.06778 D29 0.24304 -0.00012 0.00000 -0.21192 -0.21210 0.03094 D30 2.25436 0.00154 0.00000 -0.20059 -0.19997 2.05439 D31 2.38268 -0.00109 0.00000 -0.19259 -0.19345 2.18923 D32 -1.77826 -0.00207 0.00000 -0.21608 -0.21698 -1.99524 D33 0.23307 -0.00041 0.00000 -0.20475 -0.20485 0.02822 D34 0.40203 0.00004 0.00000 0.14200 0.14131 0.54334 D35 -3.07743 0.00000 0.00000 0.10559 0.10546 -2.97197 D36 -1.32218 0.00061 0.00000 0.11256 0.11327 -1.20892 D37 -1.72144 -0.00040 0.00000 0.15378 0.15335 -1.56809 D38 1.08228 -0.00044 0.00000 0.11737 0.11750 1.19979 D39 2.83753 0.00018 0.00000 0.12434 0.12531 2.96284 D40 2.54595 0.00062 0.00000 0.15644 0.15524 2.70120 D41 -0.93351 0.00058 0.00000 0.12003 0.11940 -0.81411 D42 0.82174 0.00119 0.00000 0.12701 0.12721 0.94894 D43 -0.54329 0.00051 0.00000 -0.03455 -0.03436 -0.57765 D44 2.81170 -0.00011 0.00000 -0.05950 -0.05884 2.75286 D45 2.95048 0.00040 0.00000 0.00129 0.00049 2.95097 D46 0.02229 -0.00023 0.00000 -0.02366 -0.02400 -0.00171 D47 1.16274 -0.00064 0.00000 -0.00829 -0.01002 1.15273 D48 -1.76545 -0.00126 0.00000 -0.03323 -0.03450 -1.79995 D49 2.95993 -0.00204 0.00000 0.09834 0.09665 3.05658 D50 1.01315 -0.00073 0.00000 0.10312 0.10197 1.11511 D51 -1.21854 -0.00128 0.00000 0.10249 0.10141 -1.11714 D52 0.82874 -0.00020 0.00000 0.11300 0.11266 0.94140 D53 -1.11804 0.00112 0.00000 0.11778 0.11798 -1.00006 D54 2.93345 0.00057 0.00000 0.11715 0.11742 3.05087 D55 -1.28920 -0.00074 0.00000 0.11118 0.11042 -1.17877 D56 3.04721 0.00058 0.00000 0.11596 0.11575 -3.12023 D57 0.81551 0.00002 0.00000 0.11533 0.11519 0.93070 D58 0.00815 0.00070 0.00000 -0.01645 -0.01675 -0.00860 D59 -2.95827 0.00052 0.00000 -0.02302 -0.02298 -2.98126 D60 2.93749 0.00113 0.00000 0.00794 0.00726 2.94475 D61 -0.02893 0.00095 0.00000 0.00137 0.00102 -0.02790 D62 0.03829 -0.00019 0.00000 -0.00816 -0.00915 0.02914 D63 -3.08374 0.00023 0.00000 -0.00814 -0.00941 -3.09315 D64 1.86867 0.00114 0.00000 0.05522 0.05279 1.92146 D65 -0.08044 0.00096 0.00000 0.04557 0.04616 -0.03428 D66 -2.80817 0.00124 0.00000 0.08041 0.08015 -2.72803 D67 -1.29753 0.00059 0.00000 0.05513 0.05306 -1.24447 D68 3.03654 0.00041 0.00000 0.04547 0.04643 3.08297 D69 0.30881 0.00068 0.00000 0.08032 0.08041 0.38922 D70 0.01557 -0.00038 0.00000 -0.02963 -0.02905 -0.01349 D71 -3.11848 -0.00022 0.00000 -0.04111 -0.04014 3.12457 D72 -2.00335 0.00060 0.00000 0.04394 0.04652 -1.95684 D73 -0.06637 0.00106 0.00000 0.05862 0.05829 -0.00808 D74 2.61897 0.00042 0.00000 0.06101 0.06101 2.67998 D75 1.12869 0.00040 0.00000 0.05846 0.06055 1.18924 D76 3.06568 0.00086 0.00000 0.07314 0.07232 3.13800 D77 -0.53217 0.00022 0.00000 0.07553 0.07503 -0.45713 D78 0.12692 0.00019 0.00000 -0.13143 -0.13223 -0.00531 D79 1.94812 0.00024 0.00000 -0.08212 -0.08178 1.86634 D80 -1.63380 -0.00006 0.00000 -0.12436 -0.12372 -1.75753 D81 -1.73417 -0.00129 0.00000 -0.11131 -0.11242 -1.84659 D82 0.08704 -0.00124 0.00000 -0.06199 -0.06198 0.02506 D83 2.78830 -0.00154 0.00000 -0.10423 -0.10392 2.68438 D84 1.89964 -0.00052 0.00000 -0.11734 -0.11881 1.78083 D85 -2.56234 -0.00046 0.00000 -0.06803 -0.06837 -2.63071 D86 0.13892 -0.00076 0.00000 -0.11026 -0.11031 0.02861 Item Value Threshold Converged? Maximum Force 0.016432 0.000450 NO RMS Force 0.002370 0.000300 NO Maximum Displacement 0.353421 0.001800 NO RMS Displacement 0.099432 0.001200 NO Predicted change in Energy=-2.258794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.586776 -0.512378 -1.457521 2 6 0 -3.281389 -1.226888 -1.589697 3 6 0 -2.080638 -0.367611 -1.227907 4 6 0 -2.446368 1.007615 -0.782190 5 6 0 -3.649946 1.233222 -0.117576 6 6 0 -4.751324 0.448164 -0.460064 7 1 0 -1.512864 -0.861527 -0.390598 8 1 0 -3.312491 -2.120402 -0.904999 9 1 0 -3.160690 -1.630984 -2.629900 10 1 0 -5.467082 -1.018291 -1.887633 11 1 0 -1.614076 1.721237 -0.667802 12 1 0 -3.778226 2.118635 0.523839 13 1 0 -5.751686 0.691903 -0.071160 14 1 0 -1.372356 -0.317159 -2.097519 15 6 0 -5.430889 1.734666 -2.973134 16 8 0 -5.030664 3.008132 -2.520415 17 6 0 -3.627859 2.997248 -2.377056 18 6 0 -3.115997 1.646368 -2.739193 19 6 0 -4.230531 0.860407 -3.086173 20 1 0 -2.096967 1.519363 -3.112113 21 1 0 -4.233372 -0.002550 -3.756615 22 8 0 -6.621718 1.591489 -3.199964 23 8 0 -3.115248 4.041540 -2.006192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493999 0.000000 3 C 2.520795 1.520214 0.000000 4 C 2.710682 2.518399 1.491197 0.000000 5 C 2.391698 2.890521 2.501645 1.393274 0.000000 6 C 1.394503 2.498516 2.896142 2.393653 1.395222 7 H 3.272487 2.167720 1.125793 2.125669 3.004935 8 H 2.124811 1.126119 2.166566 3.248037 3.461315 9 H 2.158581 1.122446 2.174444 3.299468 3.841200 10 H 1.102671 2.215747 3.510930 3.801449 3.391813 11 H 3.801268 3.510166 2.212393 1.102294 2.164642 12 H 3.391426 3.988284 3.483079 2.171158 1.100830 13 H 2.174696 3.477079 3.992145 3.395639 2.170826 14 H 3.283322 2.174833 1.122690 2.153745 3.392827 15 C 2.838806 3.912168 4.323143 3.773090 3.402560 16 O 3.704156 4.675639 4.665712 3.701633 3.290946 17 C 3.752672 4.310836 3.877720 2.810366 2.866623 18 C 2.909650 3.099081 2.722511 2.164780 2.707151 19 C 2.159620 2.738086 3.095677 2.917747 3.047726 20 H 3.614526 3.355965 2.666677 2.410914 3.385391 21 H 2.381313 2.664735 3.340942 3.614003 3.887174 22 O 3.406370 4.657684 5.324330 4.860050 4.296614 23 O 4.817116 5.287476 4.595297 3.339204 3.426284 6 7 8 9 10 6 C 0.000000 7 H 3.493958 0.000000 8 H 2.977539 2.255667 0.000000 9 H 3.400171 2.884765 1.799404 0.000000 10 H 2.168123 4.231021 2.611988 2.499159 0.000000 11 H 3.392078 2.599569 4.207026 4.180817 4.882485 12 H 2.169206 3.853496 4.497546 4.938326 4.302062 13 H 1.100626 4.525792 3.814973 4.319284 2.511043 14 H 3.832024 1.797126 2.904809 2.282039 4.159618 15 C 2.903863 5.362895 4.860694 4.074213 2.959458 16 O 3.297956 5.646708 5.644781 5.003018 4.099141 17 C 3.381547 4.827978 5.334487 4.658617 4.443741 18 C 3.050315 3.791501 4.194215 3.279479 3.654198 19 C 2.708804 4.197249 3.805987 2.749504 2.548541 20 H 3.902108 3.662848 4.426820 3.359869 4.392803 21 H 3.367294 4.412378 3.669473 2.252095 2.459037 22 O 3.508934 6.325364 5.476859 4.763194 3.141075 23 O 4.240237 5.405354 6.262672 5.706891 5.580956 11 12 13 14 15 11 H 0.000000 12 H 2.502295 0.000000 13 H 4.305267 2.506817 0.000000 14 H 2.501515 4.311940 4.929794 0.000000 15 C 4.459013 3.886843 3.100277 4.631239 0.000000 16 O 4.094062 3.409881 3.447266 4.961816 1.409557 17 C 2.933440 3.034759 3.891325 4.018797 2.280426 18 C 2.559694 3.362880 3.869917 2.703233 2.328357 19 C 3.665431 3.849663 3.381214 3.245498 1.489284 20 H 2.499718 4.050421 4.825873 2.219746 3.343757 21 H 4.401468 4.798840 4.046000 3.322196 2.250735 22 O 5.612945 4.714874 3.369811 5.693340 1.220666 23 O 3.070604 3.246254 4.681369 4.695132 3.408641 16 17 18 19 20 16 O 0.000000 17 C 1.410154 0.000000 18 C 2.359706 1.489303 0.000000 19 C 2.360725 2.330698 1.407237 0.000000 20 H 3.342622 2.251241 1.092531 2.233157 0.000000 21 H 3.350831 3.356877 2.236650 1.092792 2.701079 22 O 2.236094 3.408303 3.536297 2.503040 4.526179 23 O 2.236331 1.221005 2.504823 3.539749 2.936211 21 22 23 21 H 0.000000 22 O 2.924896 0.000000 23 O 4.546300 4.441077 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 -1.285235 1.365665 0.316609 2 6 0 -2.400891 0.791712 -0.494515 3 6 0 -2.405796 -0.728105 -0.528894 4 6 0 -1.315253 -1.344604 0.280002 5 6 0 -0.845066 -0.706908 1.426074 6 6 0 -0.833917 0.688085 1.448792 7 1 0 -3.387815 -1.102706 -0.125508 8 1 0 -3.368239 1.151401 -0.043955 9 1 0 -2.371173 1.196020 -1.541193 10 1 0 -1.118012 2.451242 0.219433 11 1 0 -1.171002 -2.430567 0.157830 12 1 0 -0.330826 -1.278327 2.214023 13 1 0 -0.334180 1.227917 2.267461 14 1 0 -2.348759 -1.085350 -1.591700 15 6 0 1.488500 1.126519 -0.238387 16 8 0 2.144753 -0.030136 0.228874 17 6 0 1.438329 -1.153333 -0.248542 18 6 0 0.267645 -0.686044 -1.041740 19 6 0 0.285848 0.720866 -1.017516 20 1 0 -0.153701 -1.311317 -1.832388 21 1 0 -0.139124 1.389016 -1.770622 22 8 0 2.007686 2.194199 0.045392 23 8 0 1.892292 -2.245369 0.055149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578002 0.8592887 0.6519529 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7514098157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999533 0.029026 0.001334 -0.009470 Ang= 3.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513210152476E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000981143 -0.001343454 0.000944410 2 6 -0.003074956 0.000315024 -0.000366293 3 6 0.001083378 0.001264267 0.000759264 4 6 0.000635644 -0.000406016 -0.000427600 5 6 0.002003339 0.001411313 -0.000326281 6 6 -0.001345990 -0.002266454 -0.001752612 7 1 -0.000138282 0.000307407 0.000557943 8 1 -0.000586236 0.000074079 0.000073734 9 1 -0.000705897 0.000337645 -0.000116319 10 1 0.000319303 -0.000259573 0.000625733 11 1 0.000171672 -0.000074893 0.000062229 12 1 0.000310229 -0.000445152 0.000830134 13 1 -0.000028869 0.000066114 -0.000333446 14 1 0.000108059 0.000486987 -0.000013560 15 6 -0.000027076 0.000451596 0.000080646 16 8 0.000585931 -0.000312053 -0.000453975 17 6 -0.000794537 0.000534091 -0.000516600 18 6 0.000469361 0.000887744 0.000807214 19 6 -0.000452207 -0.000532883 -0.000113638 20 1 0.000321562 -0.000102051 0.000408533 21 1 0.000355366 0.000547402 -0.000988643 22 8 0.000315433 -0.000036133 0.000761554 23 8 -0.000506371 -0.000905009 -0.000502429 ------------------------------------------------------------------- Cartesian Forces: Max 0.003074956 RMS 0.000806044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002915009 RMS 0.000481121 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 23 24 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 --- -0.10555 0.00035 0.00364 0.00526 0.01272 Eigenvalues --- 0.01739 0.01874 0.02071 0.02196 0.02521 Eigenvalues --- 0.03247 0.03313 0.03475 0.03556 0.04013 Eigenvalues --- 0.04106 0.04855 0.04969 0.05496 0.06988 Eigenvalues --- 0.07248 0.07494 0.07546 0.07732 0.08534 Eigenvalues --- 0.08798 0.09198 0.09303 0.10164 0.10820 Eigenvalues --- 0.11435 0.12850 0.13603 0.14906 0.15741 Eigenvalues --- 0.16004 0.20595 0.21882 0.24457 0.24999 Eigenvalues --- 0.25547 0.27493 0.27891 0.31277 0.32465 Eigenvalues --- 0.36401 0.37005 0.37179 0.37229 0.37230 Eigenvalues --- 0.37234 0.37244 0.37252 0.37258 0.37277 Eigenvalues --- 0.37993 0.38437 0.38988 0.47097 0.50800 Eigenvalues --- 0.59163 0.80363 0.979121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 D83 R23 R2 1 0.59569 0.59203 0.15532 -0.14969 -0.14170 R11 D66 R14 D69 D44 1 -0.14056 -0.12730 0.12351 -0.11971 0.09589 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03074 -0.04236 0.00072 -0.10555 2 R2 0.15215 -0.14170 0.00037 0.00035 3 R3 -0.00022 -0.00449 -0.00086 0.00364 4 R4 -0.49514 0.59569 0.00081 0.00526 5 R5 -0.00069 -0.00928 0.00036 0.01272 6 R6 -0.00038 0.00214 0.00042 0.01739 7 R7 -0.00035 0.00128 0.00000 0.01874 8 R8 0.03714 -0.02556 0.00011 0.02071 9 R9 -0.00038 -0.00090 0.00014 0.02196 10 R10 -0.00036 0.00570 0.00027 0.02521 11 R11 0.07522 -0.14056 0.00012 0.03247 12 R12 -0.00022 -0.00164 0.00008 0.03313 13 R13 -0.45174 0.59203 -0.00005 0.03475 14 R14 -0.11600 0.12351 0.00006 0.03556 15 R15 -0.00021 0.00012 0.00013 0.04013 16 R16 -0.00021 -0.00176 -0.00017 0.04106 17 R17 0.00165 -0.00637 -0.00027 0.04855 18 R18 -0.01312 -0.00441 -0.00019 0.04969 19 R19 0.00025 -0.00361 0.00105 0.05496 20 R20 0.02009 -0.01162 -0.00035 0.06988 21 R21 0.00864 -0.00589 -0.00022 0.07248 22 R22 0.00025 -0.00447 -0.00019 0.07494 23 R23 0.12612 -0.14969 0.00115 0.07546 24 R24 -0.00015 -0.00658 0.00047 0.07732 25 R25 -0.00015 -0.01181 -0.00036 0.08534 26 A1 0.01045 0.02820 -0.00014 0.08798 27 A2 0.01649 0.01166 0.00027 0.09198 28 A3 -0.01599 -0.02430 0.00068 0.09303 29 A4 -0.02519 -0.00411 0.00050 0.10164 30 A5 -0.01375 -0.03664 -0.00057 0.10820 31 A6 0.02615 -0.03016 -0.00045 0.11435 32 A7 -0.02940 0.00952 -0.00023 0.12850 33 A8 0.00631 -0.00838 0.00067 0.13603 34 A9 0.01125 0.00232 -0.00022 0.14906 35 A10 0.01039 -0.00919 0.00003 0.15741 36 A11 0.00707 0.01060 0.00012 0.16004 37 A12 -0.00407 -0.00661 0.00017 0.20595 38 A13 0.02413 0.01533 -0.00054 0.21882 39 A14 0.00177 -0.01266 -0.00042 0.24457 40 A15 -0.01572 0.01386 -0.00004 0.24999 41 A16 -0.00692 -0.02494 -0.00184 0.25547 42 A17 -0.00747 0.01255 0.00140 0.27493 43 A18 0.00323 -0.00674 0.00024 0.27891 44 A19 -0.00564 0.02621 -0.00017 0.31277 45 A20 -0.01669 -0.01556 -0.00234 0.32465 46 A21 -0.00446 -0.04064 -0.00106 0.36401 47 A22 0.02218 0.02166 -0.00001 0.37005 48 A23 0.00187 -0.01901 0.00052 0.37179 49 A24 0.00222 -0.02704 -0.00005 0.37229 50 A25 -0.03461 -0.00177 -0.00004 0.37230 51 A26 0.01760 0.02956 -0.00012 0.37234 52 A27 0.01760 -0.02861 -0.00035 0.37244 53 A28 0.03350 0.01801 0.00000 0.37252 54 A29 -0.01682 0.01286 -0.00010 0.37258 55 A30 -0.01773 -0.02930 -0.00023 0.37277 56 A31 -0.00557 -0.00588 0.00172 0.37993 57 A32 0.00389 -0.00254 -0.00051 0.38437 58 A33 0.00217 0.00856 0.00341 0.38988 59 A34 0.01764 -0.02254 -0.00050 0.47097 60 A35 0.01696 -0.00938 -0.00043 0.50800 61 A36 -0.00792 0.00082 0.00010 0.59163 62 A37 -0.00912 0.00853 -0.00058 0.80363 63 A38 0.09329 -0.05519 -0.00093 0.97912 64 A39 0.01866 -0.02169 0.000001000.00000 65 A40 -0.07549 -0.02646 0.000001000.00000 66 A41 -0.04436 0.02340 0.000001000.00000 67 A42 -0.00099 -0.00244 0.000001000.00000 68 A43 0.03502 0.02760 0.000001000.00000 69 A44 -0.08415 -0.00041 0.000001000.00000 70 A45 0.01947 -0.02470 0.000001000.00000 71 A46 0.06381 -0.08539 0.000001000.00000 72 A47 0.01615 0.01434 0.000001000.00000 73 A48 0.01419 0.01233 0.000001000.00000 74 A49 -0.03553 0.03040 0.000001000.00000 75 D1 0.02829 0.08594 0.000001000.00000 76 D2 0.02734 0.07454 0.000001000.00000 77 D3 0.03199 0.06317 0.000001000.00000 78 D4 0.02918 -0.01025 0.000001000.00000 79 D5 0.02823 -0.02166 0.000001000.00000 80 D6 0.03288 -0.03302 0.000001000.00000 81 D7 0.00478 0.03435 0.000001000.00000 82 D8 0.00382 0.02294 0.000001000.00000 83 D9 0.00847 0.01158 0.000001000.00000 84 D10 -0.05184 -0.09486 0.000001000.00000 85 D11 -0.06044 -0.08734 0.000001000.00000 86 D12 -0.04312 0.00880 0.000001000.00000 87 D13 -0.05172 0.01632 0.000001000.00000 88 D14 -0.02716 -0.05069 0.000001000.00000 89 D15 -0.03577 -0.04316 0.000001000.00000 90 D16 -0.09396 0.00581 0.000001000.00000 91 D17 -0.10459 0.01334 0.000001000.00000 92 D18 -0.11534 0.00972 0.000001000.00000 93 D19 -0.08893 0.02321 0.000001000.00000 94 D20 -0.09955 0.03074 0.000001000.00000 95 D21 -0.11030 0.02712 0.000001000.00000 96 D22 -0.11224 0.00386 0.000001000.00000 97 D23 -0.12287 0.01139 0.000001000.00000 98 D24 -0.13362 0.00777 0.000001000.00000 99 D25 -0.00124 0.00380 0.000001000.00000 100 D26 0.00700 -0.02681 0.000001000.00000 101 D27 0.00307 -0.03436 0.000001000.00000 102 D28 0.00251 0.01469 0.000001000.00000 103 D29 0.01074 -0.01592 0.000001000.00000 104 D30 0.00681 -0.02346 0.000001000.00000 105 D31 -0.00249 0.02194 0.000001000.00000 106 D32 0.00575 -0.00867 0.000001000.00000 107 D33 0.00182 -0.01622 0.000001000.00000 108 D34 0.03284 -0.08562 0.000001000.00000 109 D35 0.03715 0.01080 0.000001000.00000 110 D36 0.03441 -0.04353 0.000001000.00000 111 D37 0.02011 -0.06192 0.000001000.00000 112 D38 0.02442 0.03450 0.000001000.00000 113 D39 0.02168 -0.01983 0.000001000.00000 114 D40 0.02410 -0.04662 0.000001000.00000 115 D41 0.02841 0.04981 0.000001000.00000 116 D42 0.02567 -0.00453 0.000001000.00000 117 D43 -0.05894 0.08782 0.000001000.00000 118 D44 -0.06428 0.09589 0.000001000.00000 119 D45 -0.05486 -0.00420 0.000001000.00000 120 D46 -0.06020 0.00387 0.000001000.00000 121 D47 -0.06425 0.03396 0.000001000.00000 122 D48 -0.06959 0.04203 0.000001000.00000 123 D49 -0.10553 0.02092 0.000001000.00000 124 D50 -0.10014 0.02393 0.000001000.00000 125 D51 -0.11246 0.00963 0.000001000.00000 126 D52 -0.09925 0.00475 0.000001000.00000 127 D53 -0.09387 0.00776 0.000001000.00000 128 D54 -0.10618 -0.00653 0.000001000.00000 129 D55 -0.12311 -0.00721 0.000001000.00000 130 D56 -0.11772 -0.00420 0.000001000.00000 131 D57 -0.13004 -0.01850 0.000001000.00000 132 D58 0.08340 0.00823 0.000001000.00000 133 D59 0.09190 -0.00350 0.000001000.00000 134 D60 0.08875 0.00669 0.000001000.00000 135 D61 0.09725 -0.00504 0.000001000.00000 136 D62 0.03994 -0.02387 0.000001000.00000 137 D63 0.01899 -0.03007 0.000001000.00000 138 D64 0.02570 -0.02885 0.000001000.00000 139 D65 0.03318 -0.00630 0.000001000.00000 140 D66 0.05360 -0.12730 0.000001000.00000 141 D67 0.05212 -0.02126 0.000001000.00000 142 D68 0.05961 0.00129 0.000001000.00000 143 D69 0.08002 -0.11971 0.000001000.00000 144 D70 -0.09467 0.04266 0.000001000.00000 145 D71 -0.11375 0.03625 0.000001000.00000 146 D72 0.07218 -0.00831 0.000001000.00000 147 D73 0.11627 -0.04678 0.000001000.00000 148 D74 0.10496 0.05675 0.000001000.00000 149 D75 0.09631 -0.00018 0.000001000.00000 150 D76 0.14039 -0.03864 0.000001000.00000 151 D77 0.12908 0.06489 0.000001000.00000 152 D78 0.08579 -0.02515 0.000001000.00000 153 D79 0.00582 -0.02984 0.000001000.00000 154 D80 0.00171 0.09406 0.000001000.00000 155 D81 -0.00842 0.03610 0.000001000.00000 156 D82 -0.08839 0.03142 0.000001000.00000 157 D83 -0.09251 0.15532 0.000001000.00000 158 D84 0.01764 -0.06466 0.000001000.00000 159 D85 -0.06232 -0.06934 0.000001000.00000 160 D86 -0.06644 0.05456 0.000001000.00000 RFO step: Lambda0=4.889894753D-06 Lambda=-6.01137276D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04006156 RMS(Int)= 0.00106755 Iteration 2 RMS(Cart)= 0.00144972 RMS(Int)= 0.00023484 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00023483 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82325 -0.00292 0.00000 -0.03261 -0.03258 2.79067 R2 2.63523 -0.00163 0.00000 -0.01007 -0.00996 2.62527 R3 2.08375 -0.00038 0.00000 -0.00303 -0.00303 2.08072 R4 4.08109 0.00072 0.00000 0.02780 0.02779 4.10888 R5 2.87279 0.00246 0.00000 0.01830 0.01838 2.89117 R6 2.12806 0.00000 0.00000 -0.00175 -0.00175 2.12631 R7 2.12111 -0.00009 0.00000 -0.00054 -0.00054 2.12057 R8 2.81795 -0.00128 0.00000 -0.00308 -0.00304 2.81492 R9 2.12744 0.00021 0.00000 0.00079 0.00079 2.12823 R10 2.12158 0.00010 0.00000 0.00146 0.00146 2.12304 R11 2.63291 -0.00056 0.00000 0.00082 0.00078 2.63368 R12 2.08303 0.00009 0.00000 0.00129 0.00129 2.08433 R13 4.09084 0.00019 0.00000 -0.01115 -0.01123 4.07961 R14 2.63659 0.00239 0.00000 0.01327 0.01335 2.64994 R15 2.08027 0.00009 0.00000 0.00127 0.00127 2.08153 R16 2.07988 -0.00008 0.00000 0.00028 0.00028 2.08016 R17 2.66368 -0.00062 0.00000 -0.00315 -0.00319 2.66048 R18 2.81434 -0.00011 0.00000 -0.00333 -0.00338 2.81096 R19 2.30672 -0.00045 0.00000 -0.00257 -0.00257 2.30415 R20 2.66480 -0.00073 0.00000 -0.00451 -0.00449 2.66031 R21 2.81437 -0.00024 0.00000 0.00008 0.00014 2.81452 R22 2.30737 -0.00114 0.00000 -0.00510 -0.00510 2.30226 R23 2.65929 0.00078 0.00000 0.00959 0.00943 2.66873 R24 2.06458 0.00017 0.00000 0.00294 0.00294 2.06752 R25 2.06508 0.00017 0.00000 0.00143 0.00143 2.06651 A1 2.08956 -0.00002 0.00000 0.00237 0.00230 2.09186 A2 2.03043 -0.00007 0.00000 0.00405 0.00403 2.03445 A3 1.66409 -0.00027 0.00000 -0.01313 -0.01333 1.65076 A4 2.09535 0.00005 0.00000 0.00166 0.00154 2.09690 A5 1.69213 0.00005 0.00000 -0.00565 -0.00576 1.68637 A6 1.70033 0.00032 0.00000 -0.00202 -0.00179 1.69855 A7 1.98096 0.00051 0.00000 0.00311 0.00285 1.98381 A8 1.87711 -0.00057 0.00000 -0.00531 -0.00517 1.87194 A9 1.92636 -0.00060 0.00000 -0.01449 -0.01452 1.91185 A10 1.90244 0.00016 0.00000 0.01011 0.01019 1.91263 A11 1.91676 0.00026 0.00000 0.00209 0.00214 1.91890 A12 1.85541 0.00022 0.00000 0.00487 0.00475 1.86015 A13 1.98088 -0.00016 0.00000 0.00561 0.00540 1.98628 A14 1.90431 0.00019 0.00000 0.00197 0.00220 1.90652 A15 1.91704 0.00037 0.00000 0.00053 0.00045 1.91749 A16 1.88178 -0.00021 0.00000 -0.00488 -0.00493 1.87684 A17 1.92283 -0.00031 0.00000 -0.00853 -0.00836 1.91446 A18 1.85213 0.00014 0.00000 0.00534 0.00528 1.85741 A19 2.09876 -0.00046 0.00000 -0.00127 -0.00146 2.09731 A20 2.02961 0.00029 0.00000 -0.00059 -0.00053 2.02908 A21 1.64865 -0.00014 0.00000 -0.00058 -0.00080 1.64785 A22 2.09200 0.00012 0.00000 0.00490 0.00500 2.09700 A23 1.68730 0.00010 0.00000 -0.01720 -0.01726 1.67004 A24 1.70757 0.00017 0.00000 0.01011 0.01035 1.71792 A25 2.06430 -0.00008 0.00000 0.00160 0.00143 2.06573 A26 2.10464 -0.00002 0.00000 -0.00021 -0.00018 2.10446 A27 2.09857 0.00014 0.00000 0.00127 0.00130 2.09986 A28 2.06010 0.00022 0.00000 0.00652 0.00650 2.06659 A29 2.10892 -0.00023 0.00000 -0.00618 -0.00620 2.10272 A30 2.10150 0.00003 0.00000 -0.00240 -0.00246 2.09903 A31 1.90274 0.00005 0.00000 -0.00112 -0.00243 1.90031 A32 2.02935 -0.00018 0.00000 -0.00234 -0.00244 2.02691 A33 2.35088 0.00013 0.00000 0.00462 0.00452 2.35540 A34 1.88403 0.00018 0.00000 0.00461 0.00346 1.88749 A35 1.90094 0.00033 0.00000 0.00152 0.00085 1.90179 A36 2.02853 -0.00022 0.00000 -0.00277 -0.00246 2.02607 A37 2.35370 -0.00011 0.00000 0.00129 0.00160 2.35530 A38 1.72555 0.00054 0.00000 0.04611 0.04675 1.77230 A39 1.87873 0.00007 0.00000 -0.00198 -0.00276 1.87597 A40 1.55655 -0.00023 0.00000 -0.00413 -0.00390 1.55265 A41 1.86958 -0.00042 0.00000 -0.00504 -0.00557 1.86401 A42 2.10483 0.00019 0.00000 -0.00695 -0.00723 2.09761 A43 2.20140 0.00010 0.00000 -0.00573 -0.00570 2.19570 A44 1.75479 -0.00014 0.00000 -0.02621 -0.02586 1.72893 A45 1.87520 0.00010 0.00000 0.00560 0.00499 1.88019 A46 1.53106 0.00016 0.00000 0.00566 0.00608 1.53714 A47 1.86687 -0.00012 0.00000 0.00248 0.00229 1.86916 A48 2.10370 0.00013 0.00000 0.01460 0.01472 2.11842 A49 2.20729 -0.00007 0.00000 -0.01049 -0.01049 2.19680 D1 -0.58477 0.00007 0.00000 -0.01081 -0.01073 -0.59550 D2 1.52110 0.00021 0.00000 0.00017 0.00028 1.52138 D3 -2.74504 -0.00017 0.00000 -0.00468 -0.00449 -2.74954 D4 2.94370 0.00018 0.00000 -0.03318 -0.03325 2.91046 D5 -1.23361 0.00031 0.00000 -0.02220 -0.02223 -1.25585 D6 0.78343 -0.00007 0.00000 -0.02705 -0.02701 0.75642 D7 1.18065 -0.00003 0.00000 -0.02481 -0.02499 1.15566 D8 -2.99667 0.00010 0.00000 -0.01383 -0.01398 -3.01065 D9 -0.97962 -0.00028 0.00000 -0.01868 -0.01875 -0.99838 D10 0.60161 -0.00016 0.00000 -0.01192 -0.01192 0.58969 D11 -2.70967 -0.00005 0.00000 -0.02585 -0.02594 -2.73561 D12 -2.94135 -0.00029 0.00000 0.01182 0.01196 -2.92938 D13 0.03056 -0.00019 0.00000 -0.00210 -0.00206 0.02850 D14 -1.14781 0.00013 0.00000 0.00635 0.00666 -1.14115 D15 1.82409 0.00024 0.00000 -0.00758 -0.00736 1.81674 D16 -3.04914 0.00005 0.00000 -0.04406 -0.04383 -3.09297 D17 -1.09982 -0.00011 0.00000 -0.05032 -0.05034 -1.15017 D18 1.12833 -0.00011 0.00000 -0.05836 -0.05830 1.07002 D19 -0.93959 -0.00002 0.00000 -0.04526 -0.04501 -0.98460 D20 1.00973 -0.00018 0.00000 -0.05152 -0.05152 0.95821 D21 -3.04531 -0.00018 0.00000 -0.05955 -0.05948 -3.10479 D22 1.18355 0.00012 0.00000 -0.04529 -0.04510 1.13845 D23 3.13287 -0.00004 0.00000 -0.05155 -0.05161 3.08126 D24 -0.92216 -0.00004 0.00000 -0.05958 -0.05958 -0.98174 D25 0.02374 -0.00009 0.00000 0.03583 0.03602 0.05976 D26 2.12245 -0.00034 0.00000 0.03468 0.03484 2.15730 D27 -2.13727 0.00015 0.00000 0.04252 0.04272 -2.09455 D28 -2.06778 0.00018 0.00000 0.03348 0.03355 -2.03423 D29 0.03094 -0.00006 0.00000 0.03234 0.03237 0.06331 D30 2.05439 0.00042 0.00000 0.04018 0.04025 2.09464 D31 2.18923 -0.00032 0.00000 0.02069 0.02070 2.20994 D32 -1.99524 -0.00056 0.00000 0.01955 0.01953 -1.97571 D33 0.02822 -0.00007 0.00000 0.02739 0.02741 0.05562 D34 0.54334 -0.00001 0.00000 -0.04637 -0.04623 0.49711 D35 -2.97197 -0.00013 0.00000 -0.03663 -0.03646 -3.00843 D36 -1.20892 0.00005 0.00000 -0.02562 -0.02528 -1.23419 D37 -1.56809 0.00000 0.00000 -0.04901 -0.04898 -1.61707 D38 1.19979 -0.00011 0.00000 -0.03927 -0.03921 1.16058 D39 2.96284 0.00006 0.00000 -0.02826 -0.02802 2.93481 D40 2.70120 0.00011 0.00000 -0.04812 -0.04813 2.65307 D41 -0.81411 0.00000 0.00000 -0.03837 -0.03836 -0.85247 D42 0.94894 0.00017 0.00000 -0.02736 -0.02718 0.92176 D43 -0.57765 -0.00001 0.00000 0.02548 0.02552 -0.55212 D44 2.75286 -0.00027 0.00000 0.00943 0.00953 2.76239 D45 2.95097 0.00008 0.00000 0.01662 0.01662 2.96759 D46 -0.00171 -0.00018 0.00000 0.00057 0.00062 -0.00108 D47 1.15273 -0.00021 0.00000 0.01404 0.01384 1.16657 D48 -1.79995 -0.00048 0.00000 -0.00201 -0.00216 -1.80211 D49 3.05658 -0.00059 0.00000 -0.04354 -0.04372 3.01286 D50 1.11511 -0.00037 0.00000 -0.05600 -0.05598 1.05913 D51 -1.11714 -0.00041 0.00000 -0.04777 -0.04774 -1.16488 D52 0.94140 -0.00012 0.00000 -0.03935 -0.03941 0.90199 D53 -1.00006 0.00011 0.00000 -0.05181 -0.05167 -1.05173 D54 3.05087 0.00007 0.00000 -0.04359 -0.04343 3.00744 D55 -1.17877 -0.00030 0.00000 -0.04265 -0.04275 -1.22152 D56 -3.12023 -0.00008 0.00000 -0.05511 -0.05501 3.10794 D57 0.93070 -0.00012 0.00000 -0.04688 -0.04678 0.88392 D58 -0.00860 0.00021 0.00000 0.00829 0.00826 -0.00034 D59 -2.98126 0.00014 0.00000 0.02254 0.02264 -2.95862 D60 2.94475 0.00046 0.00000 0.02411 0.02405 2.96881 D61 -0.02790 0.00038 0.00000 0.03836 0.03842 0.01052 D62 0.02914 -0.00019 0.00000 -0.08476 -0.08495 -0.05580 D63 -3.09315 -0.00010 0.00000 -0.13510 -0.13519 3.05484 D64 1.92146 0.00043 0.00000 0.05949 0.05894 1.98040 D65 -0.03428 0.00042 0.00000 0.06316 0.06313 0.02885 D66 -2.72803 0.00056 0.00000 0.05364 0.05342 -2.67461 D67 -1.24447 0.00031 0.00000 0.12286 0.12255 -1.12192 D68 3.08297 0.00030 0.00000 0.12653 0.12674 -3.07347 D69 0.38922 0.00044 0.00000 0.11701 0.11703 0.50625 D70 -0.01349 -0.00010 0.00000 0.07419 0.07450 0.06101 D71 3.12457 0.00000 0.00000 0.08455 0.08489 -3.07373 D72 -1.95684 0.00019 0.00000 -0.04914 -0.04869 -2.00553 D73 -0.00808 0.00036 0.00000 -0.03462 -0.03468 -0.04276 D74 2.67998 0.00011 0.00000 -0.07077 -0.07067 2.60931 D75 1.18924 0.00007 0.00000 -0.06224 -0.06186 1.12737 D76 3.13800 0.00023 0.00000 -0.04772 -0.04786 3.09014 D77 -0.45713 -0.00002 0.00000 -0.08387 -0.08384 -0.54097 D78 -0.00531 0.00016 0.00000 0.05835 0.05852 0.05322 D79 1.86634 -0.00001 0.00000 0.03217 0.03240 1.89874 D80 -1.75753 -0.00009 0.00000 0.05110 0.05130 -1.70622 D81 -1.84659 -0.00030 0.00000 0.00934 0.00929 -1.83730 D82 0.02506 -0.00046 0.00000 -0.01684 -0.01683 0.00822 D83 2.68438 -0.00055 0.00000 0.00210 0.00207 2.68645 D84 1.78083 -0.00004 0.00000 0.04847 0.04840 1.82923 D85 -2.63071 -0.00021 0.00000 0.02229 0.02227 -2.60844 D86 0.02861 -0.00029 0.00000 0.04122 0.04118 0.06979 Item Value Threshold Converged? Maximum Force 0.002915 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.171584 0.001800 NO RMS Displacement 0.039982 0.001200 NO Predicted change in Energy=-3.623818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.595817 -0.507429 -1.447954 2 6 0 -3.315458 -1.231342 -1.580030 3 6 0 -2.090189 -0.377638 -1.247424 4 6 0 -2.424037 0.995514 -0.776385 5 6 0 -3.627824 1.236262 -0.116614 6 6 0 -4.744032 0.461604 -0.463588 7 1 0 -1.497297 -0.880994 -0.432894 8 1 0 -3.358842 -2.115599 -0.885574 9 1 0 -3.223398 -1.644583 -2.619259 10 1 0 -5.482779 -0.991925 -1.884888 11 1 0 -1.574836 1.687902 -0.649823 12 1 0 -3.742866 2.116095 0.536042 13 1 0 -5.744606 0.733456 -0.093927 14 1 0 -1.413090 -0.316838 -2.141856 15 6 0 -5.415426 1.701911 -2.999097 16 8 0 -5.046472 3.004027 -2.611213 17 6 0 -3.658261 3.015104 -2.377573 18 6 0 -3.100665 1.674803 -2.710633 19 6 0 -4.191493 0.861276 -3.088335 20 1 0 -2.074960 1.582009 -3.079875 21 1 0 -4.143971 -0.006580 -3.751973 22 8 0 -6.609275 1.503944 -3.148232 23 8 0 -3.193563 4.061218 -1.960478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476758 0.000000 3 C 2.516988 1.529941 0.000000 4 C 2.725155 2.529696 1.489590 0.000000 5 C 2.397902 2.885867 2.499545 1.393686 0.000000 6 C 1.389233 2.480591 2.891645 2.401100 1.402286 7 H 3.281878 2.178158 1.126209 2.120876 3.020257 8 H 2.105371 1.125194 2.181954 3.250354 3.449438 9 H 2.132747 1.122159 2.184318 3.317420 3.837455 10 H 1.101068 2.201714 3.506192 3.812427 3.395950 11 H 3.818745 3.523780 2.211146 1.102978 2.168651 12 H 3.398035 3.983186 3.482929 2.171976 1.101500 13 H 2.166310 3.459724 3.989968 3.400088 2.175797 14 H 3.263062 2.184254 1.123463 2.146810 3.379167 15 C 2.821167 3.876543 4.295356 3.793133 3.423603 16 O 3.726470 4.690212 4.694165 3.778608 3.370546 17 C 3.761840 4.334270 3.904713 2.857597 2.877002 18 C 2.931207 3.125712 2.715613 2.158837 2.683123 19 C 2.174323 2.724238 3.056033 2.913252 3.047862 20 H 3.658365 3.421010 2.682969 2.402477 3.363308 21 H 2.400733 2.627510 3.260134 3.580013 3.876454 22 O 3.315204 4.559635 5.251243 4.837393 4.260447 23 O 4.806405 5.307616 4.629181 3.375320 3.401293 6 7 8 9 10 6 C 0.000000 7 H 3.513517 0.000000 8 H 2.956146 2.279148 0.000000 9 H 3.375688 2.888370 1.801627 0.000000 10 H 2.163005 4.243190 2.602380 2.463751 0.000000 11 H 3.403277 2.579205 4.207715 4.207361 4.896823 12 H 2.176910 3.868328 4.480592 4.936444 4.306739 13 H 1.100772 4.556422 3.799433 4.288224 2.500607 14 H 3.810214 1.801642 2.932530 2.295220 4.133297 15 C 2.901368 5.348694 4.823888 4.018493 2.915947 16 O 3.341807 5.695182 5.660078 4.993319 4.084794 17 C 3.370846 4.861186 5.351619 4.686172 4.430338 18 C 3.036729 3.780342 4.214812 3.322911 3.669845 19 C 2.711888 4.164801 3.795688 2.727008 2.559308 20 H 3.901821 3.661501 4.487272 3.455717 4.434677 21 H 3.375314 4.334255 3.644259 2.193981 2.499863 22 O 3.431168 6.260455 5.365260 4.653729 3.015690 23 O 4.195456 5.443922 6.271826 5.743783 5.548016 11 12 13 14 15 11 H 0.000000 12 H 2.507983 0.000000 13 H 4.313579 2.513068 0.000000 14 H 2.504257 4.303273 4.905013 0.000000 15 C 4.502156 3.932711 3.079979 4.563869 0.000000 16 O 4.198986 3.520373 3.461157 4.944683 1.407866 17 C 3.014506 3.050332 3.843668 4.024698 2.280000 18 C 2.564227 3.338871 3.837148 2.671713 2.332824 19 C 3.671041 3.861599 3.375644 3.162799 1.487495 20 H 2.483241 4.017712 4.806477 2.218912 3.343593 21 H 4.369789 4.801428 4.060909 3.185349 2.258840 22 O 5.623295 4.707961 3.266509 5.597175 1.219306 23 O 3.157645 3.212141 4.589752 4.729731 3.403195 16 17 18 19 20 16 O 0.000000 17 C 1.407778 0.000000 18 C 2.358576 1.489379 0.000000 19 C 2.355847 2.329914 1.412229 0.000000 20 H 3.327410 2.248073 1.094084 2.235898 0.000000 21 H 3.343590 3.354917 2.236052 1.093548 2.693722 22 O 2.231813 3.403822 3.539919 2.502454 4.535501 23 O 2.230332 1.218304 2.503265 3.536602 2.941223 21 22 23 21 H 0.000000 22 O 2.953626 0.000000 23 O 4.545295 4.429164 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 -1.294296 1.343035 0.343349 2 6 0 -2.399860 0.789590 -0.464265 3 6 0 -2.391172 -0.737789 -0.552343 4 6 0 -1.319002 -1.380659 0.257624 5 6 0 -0.841704 -0.756888 1.408909 6 6 0 -0.830076 0.644719 1.450970 7 1 0 -3.378613 -1.136210 -0.185507 8 1 0 -3.362008 1.134817 0.006003 9 1 0 -2.370158 1.232618 -1.494840 10 1 0 -1.116924 2.426409 0.258539 11 1 0 -1.191527 -2.467978 0.123279 12 1 0 -0.335325 -1.340867 2.193670 13 1 0 -0.306171 1.171062 2.263488 14 1 0 -2.298409 -1.057769 -1.625272 15 6 0 1.454296 1.154076 -0.263713 16 8 0 2.186456 0.025985 0.152748 17 6 0 1.482178 -1.125689 -0.246598 18 6 0 0.282536 -0.713152 -1.026933 19 6 0 0.263427 0.698945 -1.030087 20 1 0 -0.108652 -1.360334 -1.817596 21 1 0 -0.198769 1.331767 -1.792818 22 8 0 1.888149 2.236915 0.091163 23 8 0 1.953970 -2.191730 0.107285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2594765 0.8624449 0.6529986 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9679897093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.003065 -0.000150 -0.009843 Ang= -1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.507001772298E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006622949 0.004295999 0.001604757 2 6 0.010912887 -0.001811494 -0.001375991 3 6 -0.001367373 -0.003251244 -0.000453378 4 6 -0.003992700 0.000108553 0.001163379 5 6 -0.000344880 -0.002399838 -0.000857139 6 6 0.001435753 0.005093721 0.001850156 7 1 -0.000750354 -0.000367104 -0.000318659 8 1 0.001511523 -0.000481659 0.000624933 9 1 0.001763344 -0.000999187 -0.000241236 10 1 -0.001382995 -0.000688988 0.000088367 11 1 -0.000635265 -0.000247104 -0.000068812 12 1 -0.000124034 -0.000849028 -0.000115614 13 1 0.000248073 0.000255141 0.000621577 14 1 -0.000357687 -0.000713254 0.000381047 15 6 0.002676154 -0.001268134 0.002556935 16 8 -0.001625533 0.001271549 0.001902092 17 6 -0.001154958 -0.003348522 -0.001351782 18 6 -0.003636589 -0.002414391 -0.004755928 19 6 0.004825730 0.002789345 -0.000469305 20 1 -0.000242800 -0.000442344 0.001349268 21 1 -0.000729393 0.001211611 -0.000034968 22 8 -0.002911115 -0.000251143 -0.002703279 23 8 0.002505162 0.004507514 0.000603580 ------------------------------------------------------------------- Cartesian Forces: Max 0.010912887 RMS 0.002488634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010805724 RMS 0.001379889 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 24 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 --- -0.10497 -0.00109 0.00355 0.00717 0.01286 Eigenvalues --- 0.01739 0.01865 0.02070 0.02194 0.02513 Eigenvalues --- 0.03254 0.03356 0.03454 0.03569 0.04051 Eigenvalues --- 0.04070 0.04859 0.04957 0.05450 0.06951 Eigenvalues --- 0.07270 0.07464 0.07483 0.07760 0.08570 Eigenvalues --- 0.08813 0.09189 0.09352 0.10097 0.10845 Eigenvalues --- 0.11537 0.12855 0.13733 0.14997 0.15744 Eigenvalues --- 0.16007 0.20602 0.21864 0.24461 0.24991 Eigenvalues --- 0.25873 0.27615 0.27885 0.31304 0.32623 Eigenvalues --- 0.36364 0.37005 0.37188 0.37229 0.37230 Eigenvalues --- 0.37236 0.37248 0.37252 0.37262 0.37282 Eigenvalues --- 0.38056 0.38433 0.39117 0.47162 0.50795 Eigenvalues --- 0.59182 0.80367 0.979741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 D83 R23 R2 1 0.59767 0.59211 0.15070 -0.15017 -0.14286 R11 R14 D66 D69 D44 1 -0.13983 0.12405 -0.12109 -0.11052 0.09637 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03094 -0.04136 0.00135 -0.10497 2 R2 0.15412 -0.14286 0.00008 -0.00109 3 R3 -0.00059 -0.00455 -0.00064 0.00355 4 R4 -0.49857 0.59767 0.00150 0.00717 5 R5 -0.00113 -0.00864 -0.00043 0.01286 6 R6 -0.00105 0.00199 -0.00023 0.01739 7 R7 -0.00099 0.00132 0.00010 0.01865 8 R8 0.03822 -0.02598 0.00000 0.02070 9 R9 -0.00107 -0.00103 0.00025 0.02194 10 R10 -0.00102 0.00571 -0.00014 0.02513 11 R11 0.07471 -0.13983 -0.00057 0.03254 12 R12 -0.00063 -0.00162 -0.00008 0.03356 13 R13 -0.45393 0.59211 -0.00023 0.03454 14 R14 -0.11578 0.12405 -0.00070 0.03569 15 R15 -0.00060 0.00014 -0.00058 0.04051 16 R16 -0.00058 -0.00176 -0.00025 0.04070 17 R17 0.00133 -0.00603 -0.00052 0.04859 18 R18 -0.01353 -0.00379 -0.00030 0.04957 19 R19 0.00074 -0.00349 0.00031 0.05450 20 R20 0.02145 -0.01154 -0.00049 0.06951 21 R21 0.01020 -0.00662 -0.00015 0.07270 22 R22 0.00076 -0.00439 0.00183 0.07464 23 R23 0.12592 -0.15017 -0.00093 0.07483 24 R24 -0.00046 -0.00649 0.00108 0.07760 25 R25 -0.00045 -0.01189 0.00085 0.08570 26 A1 0.00954 0.02709 0.00089 0.08813 27 A2 0.01679 0.01080 -0.00151 0.09189 28 A3 -0.01466 -0.02177 -0.00072 0.09352 29 A4 -0.02625 -0.00377 -0.00034 0.10097 30 A5 -0.01310 -0.03907 0.00039 0.10845 31 A6 0.02858 -0.03132 0.00131 0.11537 32 A7 -0.03145 0.01123 -0.00024 0.12855 33 A8 0.00676 -0.00913 -0.00088 0.13733 34 A9 0.01229 0.00167 0.00154 0.14997 35 A10 0.01101 -0.00952 -0.00006 0.15744 36 A11 0.00693 0.01032 0.00078 0.16007 37 A12 -0.00396 -0.00625 0.00120 0.20602 38 A13 0.02521 0.01350 0.00051 0.21864 39 A14 0.00156 -0.01229 0.00168 0.24461 40 A15 -0.01630 0.01430 -0.00026 0.24991 41 A16 -0.00674 -0.02405 0.00814 0.25873 42 A17 -0.00847 0.01279 -0.00580 0.27615 43 A18 0.00379 -0.00664 -0.00122 0.27885 44 A19 -0.00577 0.02505 0.00096 0.31304 45 A20 -0.01773 -0.01440 0.00735 0.32623 46 A21 -0.00373 -0.04173 0.00152 0.36364 47 A22 0.02212 0.02106 0.00041 0.37005 48 A23 0.00261 -0.01905 -0.00128 0.37188 49 A24 0.00418 -0.02605 0.00010 0.37229 50 A25 -0.03668 -0.00048 -0.00015 0.37230 51 A26 0.01858 0.02930 0.00057 0.37236 52 A27 0.01873 -0.02932 -0.00108 0.37248 53 A28 0.03398 0.01717 -0.00026 0.37252 54 A29 -0.01681 0.01294 0.00103 0.37262 55 A30 -0.01813 -0.02869 0.00121 0.37282 56 A31 -0.00495 -0.00559 -0.00425 0.38056 57 A32 0.00395 -0.00363 0.00081 0.38433 58 A33 0.00022 0.00892 -0.00693 0.39117 59 A34 0.01851 -0.02405 0.00223 0.47162 60 A35 0.02015 -0.01083 0.00256 0.50795 61 A36 -0.00838 0.00144 -0.00277 0.59182 62 A37 -0.01161 0.00944 0.00158 0.80367 63 A38 0.09674 -0.05434 0.00495 0.97974 64 A39 0.01682 -0.02087 0.000001000.00000 65 A40 -0.07365 -0.02501 0.000001000.00000 66 A41 -0.04555 0.02458 0.000001000.00000 67 A42 -0.00136 -0.00050 0.000001000.00000 68 A43 0.03418 0.02686 0.000001000.00000 69 A44 -0.08370 0.00083 0.000001000.00000 70 A45 0.01813 -0.02475 0.000001000.00000 71 A46 0.06899 -0.08745 0.000001000.00000 72 A47 0.01723 0.01297 0.000001000.00000 73 A48 0.01380 0.01238 0.000001000.00000 74 A49 -0.03779 0.03051 0.000001000.00000 75 D1 0.02422 0.08529 0.000001000.00000 76 D2 0.02304 0.07397 0.000001000.00000 77 D3 0.02831 0.06254 0.000001000.00000 78 D4 0.02953 -0.01327 0.000001000.00000 79 D5 0.02835 -0.02459 0.000001000.00000 80 D6 0.03361 -0.03602 0.000001000.00000 81 D7 0.00193 0.03168 0.000001000.00000 82 D8 0.00075 0.02036 0.000001000.00000 83 D9 0.00601 0.00893 0.000001000.00000 84 D10 -0.04921 -0.09630 0.000001000.00000 85 D11 -0.05691 -0.09068 0.000001000.00000 86 D12 -0.04535 0.00916 0.000001000.00000 87 D13 -0.05306 0.01478 0.000001000.00000 88 D14 -0.02617 -0.05304 0.000001000.00000 89 D15 -0.03387 -0.04742 0.000001000.00000 90 D16 -0.09069 0.00583 0.000001000.00000 91 D17 -0.10047 0.01300 0.000001000.00000 92 D18 -0.11130 0.00778 0.000001000.00000 93 D19 -0.08577 0.02313 0.000001000.00000 94 D20 -0.09555 0.03029 0.000001000.00000 95 D21 -0.10638 0.02507 0.000001000.00000 96 D22 -0.10959 0.00380 0.000001000.00000 97 D23 -0.11936 0.01097 0.000001000.00000 98 D24 -0.13019 0.00575 0.000001000.00000 99 D25 0.00047 0.00712 0.000001000.00000 100 D26 0.00962 -0.02344 0.000001000.00000 101 D27 0.00582 -0.03040 0.000001000.00000 102 D28 0.00487 0.01810 0.000001000.00000 103 D29 0.01402 -0.01247 0.000001000.00000 104 D30 0.01021 -0.01942 0.000001000.00000 105 D31 -0.00083 0.02525 0.000001000.00000 106 D32 0.00833 -0.00531 0.000001000.00000 107 D33 0.00452 -0.01227 0.000001000.00000 108 D34 0.03494 -0.09004 0.000001000.00000 109 D35 0.03554 0.00672 0.000001000.00000 110 D36 0.03512 -0.04699 0.000001000.00000 111 D37 0.02170 -0.06609 0.000001000.00000 112 D38 0.02230 0.03067 0.000001000.00000 113 D39 0.02188 -0.02304 0.000001000.00000 114 D40 0.02529 -0.05176 0.000001000.00000 115 D41 0.02590 0.04499 0.000001000.00000 116 D42 0.02548 -0.00871 0.000001000.00000 117 D43 -0.06316 0.09012 0.000001000.00000 118 D44 -0.06902 0.09637 0.000001000.00000 119 D45 -0.05522 -0.00311 0.000001000.00000 120 D46 -0.06107 0.00315 0.000001000.00000 121 D47 -0.06704 0.03443 0.000001000.00000 122 D48 -0.07290 0.04069 0.000001000.00000 123 D49 -0.09963 0.01965 0.000001000.00000 124 D50 -0.09598 0.02267 0.000001000.00000 125 D51 -0.10805 0.00804 0.000001000.00000 126 D52 -0.09356 0.00383 0.000001000.00000 127 D53 -0.08991 0.00685 0.000001000.00000 128 D54 -0.10198 -0.00778 0.000001000.00000 129 D55 -0.11788 -0.00800 0.000001000.00000 130 D56 -0.11422 -0.00497 0.000001000.00000 131 D57 -0.12630 -0.01960 0.000001000.00000 132 D58 0.08532 0.00811 0.000001000.00000 133 D59 0.09288 -0.00201 0.000001000.00000 134 D60 0.09116 0.00788 0.000001000.00000 135 D61 0.09872 -0.00225 0.000001000.00000 136 D62 0.03886 -0.03093 0.000001000.00000 137 D63 0.01796 -0.03893 0.000001000.00000 138 D64 0.02663 -0.02018 0.000001000.00000 139 D65 0.03491 0.00257 0.000001000.00000 140 D66 0.05933 -0.12109 0.000001000.00000 141 D67 0.05309 -0.00961 0.000001000.00000 142 D68 0.06137 0.01314 0.000001000.00000 143 D69 0.08579 -0.11052 0.000001000.00000 144 D70 -0.09429 0.04681 0.000001000.00000 145 D71 -0.11319 0.04168 0.000001000.00000 146 D72 0.07522 -0.00984 0.000001000.00000 147 D73 0.11774 -0.04665 0.000001000.00000 148 D74 0.10447 0.05280 0.000001000.00000 149 D75 0.09927 -0.00340 0.000001000.00000 150 D76 0.14179 -0.04022 0.000001000.00000 151 D77 0.12852 0.05924 0.000001000.00000 152 D78 0.08612 -0.02979 0.000001000.00000 153 D79 0.00644 -0.03356 0.000001000.00000 154 D80 -0.00175 0.09107 0.000001000.00000 155 D81 -0.01066 0.02984 0.000001000.00000 156 D82 -0.09034 0.02607 0.000001000.00000 157 D83 -0.09853 0.15070 0.000001000.00000 158 D84 0.01850 -0.06688 0.000001000.00000 159 D85 -0.06118 -0.07065 0.000001000.00000 160 D86 -0.06937 0.05398 0.000001000.00000 RFO step: Lambda0=1.748604312D-05 Lambda=-1.41937788D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05800214 RMS(Int)= 0.00287293 Iteration 2 RMS(Cart)= 0.00316844 RMS(Int)= 0.00068660 Iteration 3 RMS(Cart)= 0.00000765 RMS(Int)= 0.00068655 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79067 0.01081 0.00000 0.07211 0.07199 2.86266 R2 2.62527 0.00230 0.00000 0.01568 0.01585 2.64112 R3 2.08072 0.00138 0.00000 0.00619 0.00619 2.08691 R4 4.10888 0.00186 0.00000 0.00092 0.00040 4.10928 R5 2.89117 -0.00623 0.00000 -0.02210 -0.02174 2.86943 R6 2.12631 0.00071 0.00000 0.00321 0.00321 2.12952 R7 2.12057 0.00074 0.00000 0.00245 0.00245 2.12302 R8 2.81492 0.00178 0.00000 0.00797 0.00814 2.82305 R9 2.12823 -0.00046 0.00000 -0.00443 -0.00443 2.12380 R10 2.12304 -0.00056 0.00000 -0.00022 -0.00022 2.12281 R11 2.63368 -0.00170 0.00000 -0.01231 -0.01250 2.62119 R12 2.08433 -0.00065 0.00000 -0.00320 -0.00320 2.08113 R13 4.07961 0.00168 0.00000 0.01679 0.01717 4.09678 R14 2.64994 -0.00430 0.00000 -0.01965 -0.01964 2.63029 R15 2.08153 -0.00073 0.00000 -0.00336 -0.00336 2.07817 R16 2.08016 0.00005 0.00000 0.00012 0.00012 2.08028 R17 2.66048 0.00107 0.00000 0.00626 0.00664 2.66712 R18 2.81096 0.00038 0.00000 0.00350 0.00331 2.81427 R19 2.30415 0.00322 0.00000 0.00762 0.00762 2.31177 R20 2.66031 0.00093 0.00000 0.00765 0.00809 2.66841 R21 2.81452 0.00122 0.00000 0.00459 0.00448 2.81900 R22 2.30226 0.00503 0.00000 0.00993 0.00993 2.31219 R23 2.66873 -0.00437 0.00000 -0.01564 -0.01637 2.65236 R24 2.06752 -0.00065 0.00000 -0.00256 -0.00256 2.06496 R25 2.06651 -0.00097 0.00000 -0.00435 -0.00435 2.06215 A1 2.09186 -0.00028 0.00000 -0.01927 -0.02035 2.07151 A2 2.03445 0.00021 0.00000 0.01163 0.01276 2.04722 A3 1.65076 0.00036 0.00000 0.04130 0.04054 1.69130 A4 2.09690 0.00002 0.00000 0.00397 0.00384 2.10074 A5 1.68637 -0.00037 0.00000 -0.01784 -0.01686 1.66951 A6 1.69855 0.00017 0.00000 -0.01261 -0.01282 1.68572 A7 1.98381 -0.00186 0.00000 -0.01149 -0.01515 1.96867 A8 1.87194 0.00137 0.00000 0.00222 0.00224 1.87417 A9 1.91185 0.00190 0.00000 0.03187 0.03369 1.94554 A10 1.91263 -0.00054 0.00000 -0.01696 -0.01587 1.89676 A11 1.91890 -0.00031 0.00000 -0.00602 -0.00501 1.91389 A12 1.86015 -0.00045 0.00000 0.00121 0.00044 1.86060 A13 1.98628 0.00065 0.00000 -0.00424 -0.00791 1.97837 A14 1.90652 -0.00054 0.00000 0.00463 0.00491 1.91143 A15 1.91749 -0.00067 0.00000 -0.01357 -0.01184 1.90565 A16 1.87684 0.00005 0.00000 0.02311 0.02489 1.90173 A17 1.91446 0.00036 0.00000 -0.00284 -0.00260 1.91186 A18 1.85741 0.00014 0.00000 -0.00644 -0.00698 1.85044 A19 2.09731 0.00141 0.00000 0.02926 0.02817 2.12548 A20 2.02908 -0.00108 0.00000 -0.01061 -0.00961 2.01946 A21 1.64785 0.00114 0.00000 -0.02334 -0.02375 1.62410 A22 2.09700 -0.00052 0.00000 -0.01397 -0.01389 2.08311 A23 1.67004 -0.00030 0.00000 0.00019 0.00098 1.67102 A24 1.71792 -0.00024 0.00000 0.01101 0.01068 1.72860 A25 2.06573 0.00101 0.00000 0.00957 0.00862 2.07435 A26 2.10446 -0.00014 0.00000 -0.00337 -0.00285 2.10160 A27 2.09986 -0.00086 0.00000 -0.00604 -0.00563 2.09423 A28 2.06659 -0.00113 0.00000 -0.00979 -0.01035 2.05624 A29 2.10272 0.00120 0.00000 0.01197 0.01220 2.11492 A30 2.09903 -0.00002 0.00000 -0.00229 -0.00195 2.09708 A31 1.90031 0.00039 0.00000 0.00201 0.00140 1.90171 A32 2.02691 0.00014 0.00000 0.00128 0.00155 2.02846 A33 2.35540 -0.00051 0.00000 -0.00290 -0.00263 2.35276 A34 1.88749 -0.00165 0.00000 -0.00772 -0.00769 1.87980 A35 1.90179 0.00019 0.00000 -0.00041 -0.00087 1.90092 A36 2.02607 0.00040 0.00000 0.00158 0.00182 2.02788 A37 2.35530 -0.00059 0.00000 -0.00118 -0.00095 2.35435 A38 1.77230 -0.00008 0.00000 0.01790 0.01820 1.79049 A39 1.87597 -0.00001 0.00000 -0.01324 -0.01331 1.86266 A40 1.55265 -0.00019 0.00000 0.00507 0.00499 1.55764 A41 1.86401 0.00044 0.00000 0.00403 0.00422 1.86823 A42 2.09761 -0.00038 0.00000 -0.00499 -0.00480 2.09280 A43 2.19570 0.00007 0.00000 -0.00400 -0.00448 2.19122 A44 1.72893 -0.00033 0.00000 -0.01266 -0.01223 1.71670 A45 1.88019 -0.00025 0.00000 0.01114 0.01068 1.89087 A46 1.53714 0.00055 0.00000 0.00291 0.00299 1.54014 A47 1.86916 0.00066 0.00000 0.00075 0.00088 1.87004 A48 2.11842 -0.00065 0.00000 0.00249 0.00277 2.12119 A49 2.19680 -0.00008 0.00000 -0.00429 -0.00468 2.19212 D1 -0.59550 0.00021 0.00000 -0.10973 -0.10965 -0.70515 D2 1.52138 -0.00068 0.00000 -0.13678 -0.13727 1.38410 D3 -2.74954 0.00049 0.00000 -0.11786 -0.11769 -2.86723 D4 2.91046 0.00036 0.00000 -0.10007 -0.09992 2.81054 D5 -1.25585 -0.00053 0.00000 -0.12713 -0.12755 -1.38339 D6 0.75642 0.00064 0.00000 -0.10820 -0.10796 0.64846 D7 1.15566 -0.00006 0.00000 -0.10946 -0.10960 1.04605 D8 -3.01065 -0.00095 0.00000 -0.13651 -0.13723 3.13531 D9 -0.99838 0.00023 0.00000 -0.11759 -0.11765 -1.11603 D10 0.58969 -0.00029 0.00000 0.00719 0.00671 0.59640 D11 -2.73561 0.00003 0.00000 0.00623 0.00578 -2.72983 D12 -2.92938 -0.00041 0.00000 -0.00146 -0.00168 -2.93106 D13 0.02850 -0.00009 0.00000 -0.00242 -0.00260 0.02590 D14 -1.14115 -0.00043 0.00000 -0.02646 -0.02635 -1.16750 D15 1.81674 -0.00011 0.00000 -0.02741 -0.02728 1.78946 D16 -3.09297 -0.00026 0.00000 0.02395 0.02537 -3.06761 D17 -1.15017 0.00025 0.00000 0.02293 0.02443 -1.12574 D18 1.07002 0.00033 0.00000 0.02167 0.02277 1.09279 D19 -0.98460 -0.00055 0.00000 0.00895 0.00898 -0.97562 D20 0.95821 -0.00003 0.00000 0.00793 0.00804 0.96625 D21 -3.10479 0.00004 0.00000 0.00667 0.00639 -3.09840 D22 1.13845 -0.00057 0.00000 0.00636 0.00682 1.14527 D23 3.08126 -0.00006 0.00000 0.00534 0.00588 3.08714 D24 -0.98174 0.00001 0.00000 0.00408 0.00422 -0.97752 D25 0.05976 -0.00013 0.00000 0.15515 0.15387 0.21362 D26 2.15730 -0.00002 0.00000 0.18517 0.18399 2.34129 D27 -2.09455 -0.00055 0.00000 0.17236 0.17170 -1.92285 D28 -2.03423 -0.00026 0.00000 0.17200 0.17168 -1.86255 D29 0.06331 -0.00016 0.00000 0.20202 0.20181 0.26512 D30 2.09464 -0.00069 0.00000 0.18921 0.18952 2.28416 D31 2.20994 0.00078 0.00000 0.18398 0.18313 2.39306 D32 -1.97571 0.00089 0.00000 0.21400 0.21325 -1.76246 D33 0.05562 0.00036 0.00000 0.20119 0.20096 0.25659 D34 0.49711 0.00056 0.00000 -0.11429 -0.11526 0.38185 D35 -3.00843 -0.00013 0.00000 -0.10392 -0.10453 -3.11296 D36 -1.23419 -0.00001 0.00000 -0.10553 -0.10626 -1.34045 D37 -1.61707 0.00080 0.00000 -0.13378 -0.13415 -1.75122 D38 1.16058 0.00011 0.00000 -0.12340 -0.12343 1.03716 D39 2.93481 0.00023 0.00000 -0.12501 -0.12515 2.80966 D40 2.65307 0.00043 0.00000 -0.13730 -0.13820 2.51487 D41 -0.85247 -0.00027 0.00000 -0.12692 -0.12747 -0.97994 D42 0.92176 -0.00014 0.00000 -0.12853 -0.12919 0.79257 D43 -0.55212 -0.00108 0.00000 0.00935 0.00939 -0.54274 D44 2.76239 -0.00105 0.00000 0.00884 0.00902 2.77140 D45 2.96759 -0.00026 0.00000 -0.00261 -0.00304 2.96454 D46 -0.00108 -0.00023 0.00000 -0.00312 -0.00342 -0.00450 D47 1.16657 0.00034 0.00000 -0.01240 -0.01287 1.15369 D48 -1.80211 0.00037 0.00000 -0.01291 -0.01325 -1.81535 D49 3.01286 0.00147 0.00000 0.03290 0.03162 3.04448 D50 1.05913 0.00102 0.00000 0.02550 0.02406 1.08320 D51 -1.16488 0.00102 0.00000 0.03073 0.02984 -1.13504 D52 0.90199 -0.00011 0.00000 0.00693 0.00665 0.90864 D53 -1.05173 -0.00055 0.00000 -0.00047 -0.00091 -1.05264 D54 3.00744 -0.00055 0.00000 0.00476 0.00487 3.01230 D55 -1.22152 0.00056 0.00000 0.01901 0.01851 -1.20301 D56 3.10794 0.00011 0.00000 0.01161 0.01096 3.11890 D57 0.88392 0.00011 0.00000 0.01684 0.01674 0.90066 D58 -0.00034 0.00008 0.00000 0.03443 0.03431 0.03397 D59 -2.95862 -0.00037 0.00000 0.03383 0.03367 -2.92496 D60 2.96881 0.00013 0.00000 0.03520 0.03495 3.00376 D61 0.01052 -0.00032 0.00000 0.03460 0.03431 0.04484 D62 -0.05580 0.00040 0.00000 -0.03167 -0.03157 -0.08737 D63 3.05484 0.00105 0.00000 -0.02144 -0.02130 3.03353 D64 1.98040 -0.00032 0.00000 0.04436 0.04416 2.02457 D65 0.02885 -0.00012 0.00000 0.03703 0.03713 0.06598 D66 -2.67461 0.00000 0.00000 0.04045 0.04064 -2.63397 D67 -1.12192 -0.00116 0.00000 0.03124 0.03105 -1.09087 D68 -3.07347 -0.00096 0.00000 0.02391 0.02402 -3.04946 D69 0.50625 -0.00084 0.00000 0.02733 0.02752 0.53377 D70 0.06101 -0.00050 0.00000 0.01488 0.01481 0.07583 D71 -3.07373 -0.00058 0.00000 0.01554 0.01543 -3.05830 D72 -2.00553 0.00024 0.00000 0.01382 0.01369 -1.99184 D73 -0.04276 0.00034 0.00000 0.00801 0.00807 -0.03469 D74 2.60931 0.00061 0.00000 -0.00171 -0.00190 2.60741 D75 1.12737 0.00034 0.00000 0.01301 0.01293 1.14030 D76 3.09014 0.00045 0.00000 0.00719 0.00731 3.09745 D77 -0.54097 0.00071 0.00000 -0.00253 -0.00266 -0.54363 D78 0.05322 0.00015 0.00000 -0.00087 -0.00096 0.05226 D79 1.89874 -0.00004 0.00000 -0.01026 -0.01001 1.88872 D80 -1.70622 -0.00034 0.00000 -0.01160 -0.01121 -1.71743 D81 -1.83730 0.00006 0.00000 -0.01726 -0.01765 -1.85495 D82 0.00822 -0.00013 0.00000 -0.02664 -0.02671 -0.01848 D83 2.68645 -0.00044 0.00000 -0.02798 -0.02791 2.65854 D84 1.82923 -0.00007 0.00000 -0.00668 -0.00706 1.82217 D85 -2.60844 -0.00027 0.00000 -0.01607 -0.01612 -2.62456 D86 0.06979 -0.00057 0.00000 -0.01741 -0.01732 0.05247 Item Value Threshold Converged? Maximum Force 0.010806 0.000450 NO RMS Force 0.001380 0.000300 NO Maximum Displacement 0.304889 0.001800 NO RMS Displacement 0.058273 0.001200 NO Predicted change in Energy=-1.060928D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.607769 -0.509574 -1.472594 2 6 0 -3.297996 -1.268224 -1.533595 3 6 0 -2.091336 -0.379363 -1.289559 4 6 0 -2.448139 0.971245 -0.760149 5 6 0 -3.652807 1.208012 -0.114637 6 6 0 -4.771392 0.468437 -0.487672 7 1 0 -1.394348 -0.882840 -0.565824 8 1 0 -3.330310 -2.060608 -0.732988 9 1 0 -3.179441 -1.805924 -2.512869 10 1 0 -5.488724 -0.981436 -1.942533 11 1 0 -1.603325 1.658286 -0.595548 12 1 0 -3.763556 2.070503 0.558586 13 1 0 -5.773068 0.769650 -0.144521 14 1 0 -1.515560 -0.267335 -2.247596 15 6 0 -5.407687 1.717722 -2.985010 16 8 0 -5.039827 3.031697 -2.624259 17 6 0 -3.648910 3.036728 -2.380866 18 6 0 -3.097188 1.688102 -2.700442 19 6 0 -4.179175 0.882191 -3.087496 20 1 0 -2.071072 1.591217 -3.063420 21 1 0 -4.124778 0.027890 -3.764273 22 8 0 -6.605751 1.508971 -3.117737 23 8 0 -3.176997 4.086853 -1.966585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514852 0.000000 3 C 2.526439 1.518439 0.000000 4 C 2.713744 2.517081 1.493896 0.000000 5 C 2.388745 2.875948 2.517616 1.387072 0.000000 6 C 1.397623 2.506161 2.923096 2.392606 1.391891 7 H 3.359708 2.170018 1.123866 2.141465 3.110606 8 H 2.141174 1.126893 2.161346 3.157705 3.342191 9 H 2.191532 1.123456 2.171529 3.364446 3.880644 10 H 1.104345 2.246946 3.511568 3.802125 3.391973 11 H 3.807297 3.509459 2.207220 1.101285 2.152765 12 H 3.390455 3.967501 3.494825 2.162811 1.099721 13 H 2.181310 3.494057 4.023244 3.387446 2.165309 14 H 3.197040 2.165331 1.123345 2.148554 3.360653 15 C 2.808580 3.933609 4.274401 3.777056 3.402712 16 O 3.748814 4.765799 4.702164 3.799633 3.398214 17 C 3.784261 4.401548 3.909817 2.887004 2.912046 18 C 2.935855 3.184607 2.697543 2.167922 2.688045 19 C 2.174537 2.795598 3.030374 2.901889 3.036629 20 H 3.657715 3.467291 2.651448 2.414871 3.368094 21 H 2.402903 2.709134 3.228770 3.567324 3.864620 22 O 3.282217 4.600386 5.223789 4.809688 4.222447 23 O 4.839243 5.373915 4.645870 3.419609 3.455985 6 7 8 9 10 6 C 0.000000 7 H 3.638198 0.000000 8 H 2.921124 2.272231 0.000000 9 H 3.436342 2.798147 1.804328 0.000000 10 H 2.175619 4.320760 2.699326 2.517508 0.000000 11 H 3.385858 2.549878 4.102626 4.261574 4.886597 12 H 2.162639 3.949643 4.349937 4.980132 4.306523 13 H 1.100834 4.699086 3.784669 4.355405 2.525867 14 H 3.773478 1.794965 2.967017 2.281694 4.048337 15 C 2.863963 5.359317 4.864451 4.195721 2.894613 16 O 3.347740 5.731516 5.694815 5.184208 4.095301 17 C 3.382347 4.872417 5.366549 4.867146 4.441024 18 C 3.030989 3.750467 4.240053 3.500024 3.663373 19 C 2.698332 4.150835 3.863204 2.925000 2.549306 20 H 3.897030 3.580070 4.511366 3.615543 4.422134 21 H 3.368725 4.302878 3.765859 2.412996 2.489543 22 O 3.371175 6.276284 5.399762 4.805620 2.971696 23 O 4.221636 5.462400 6.271885 5.918044 5.570656 11 12 13 14 15 11 H 0.000000 12 H 2.483656 0.000000 13 H 4.287174 2.494939 0.000000 14 H 2.538697 4.288780 4.860519 0.000000 15 C 4.492909 3.922332 3.016740 4.430901 0.000000 16 O 4.220364 3.561357 3.435637 4.842101 1.411379 17 C 3.044977 3.096306 3.827915 3.935197 2.279926 18 C 2.581297 3.348363 3.812692 2.555455 2.328145 19 C 3.667034 3.857297 3.348770 3.020213 1.489247 20 H 2.512704 4.026555 4.785365 2.104371 3.339933 21 H 4.365402 4.794774 4.045945 3.032406 2.260230 22 O 5.604284 4.680677 3.174896 5.460993 1.223336 23 O 3.202206 3.284236 4.589481 4.668864 3.409684 16 17 18 19 20 16 O 0.000000 17 C 1.412060 0.000000 18 C 2.363238 1.491750 0.000000 19 C 2.361289 2.328635 1.403567 0.000000 20 H 3.328866 2.246098 1.092728 2.224274 0.000000 21 H 3.340628 3.345650 2.223506 1.091245 2.674489 22 O 2.239270 3.408802 3.537829 2.506399 4.535749 23 O 2.239648 1.223557 2.509765 3.539867 2.941822 21 22 23 21 H 0.000000 22 O 2.960883 0.000000 23 O 4.539289 4.441506 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 -1.314520 1.336749 0.308119 2 6 0 -2.477146 0.721446 -0.443199 3 6 0 -2.362373 -0.787204 -0.571495 4 6 0 -1.303773 -1.376967 0.302160 5 6 0 -0.835467 -0.717556 1.429029 6 6 0 -0.817061 0.674206 1.433694 7 1 0 -3.349648 -1.261612 -0.319903 8 1 0 -3.415643 0.964384 0.131337 9 1 0 -2.596871 1.179366 -1.462085 10 1 0 -1.142651 2.419662 0.176438 11 1 0 -1.168059 -2.466684 0.218934 12 1 0 -0.337104 -1.276603 2.234316 13 1 0 -0.268796 1.217352 2.218700 14 1 0 -2.155415 -1.051858 -1.643424 15 6 0 1.427528 1.167152 -0.275431 16 8 0 2.207682 0.064872 0.134846 17 6 0 1.519737 -1.110599 -0.237868 18 6 0 0.299102 -0.732996 -1.007793 19 6 0 0.252742 0.669351 -1.043501 20 1 0 -0.084912 -1.401257 -1.782400 21 1 0 -0.213269 1.269786 -1.826525 22 8 0 1.823562 2.270150 0.075427 23 8 0 2.018725 -2.166775 0.126268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2616956 0.8543777 0.6489414 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3410757821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.008109 -0.001277 -0.010093 Ang= 1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.492059178280E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011161284 -0.005650541 0.002749357 2 6 -0.014766704 0.007054023 0.000782617 3 6 -0.000952654 0.003010400 -0.000431565 4 6 0.005914149 -0.002276847 -0.001674745 5 6 0.002896515 0.002934813 0.004524804 6 6 -0.004083093 -0.009217662 -0.008022861 7 1 -0.000678837 0.000548416 0.001620270 8 1 -0.001941671 0.000553275 -0.001033094 9 1 -0.002895463 0.002322035 0.001082369 10 1 0.002839947 -0.000317429 0.001855064 11 1 0.001143681 0.000753821 -0.000658164 12 1 0.000122206 0.001133495 0.000925915 13 1 -0.000230695 -0.001178155 -0.000178019 14 1 0.001762541 -0.000219145 0.000275335 15 6 -0.004855510 0.000376182 -0.000417842 16 8 0.002141775 -0.003349341 0.002776221 17 6 0.000441190 0.004675411 0.002598923 18 6 0.001032521 0.005544727 -0.002996516 19 6 -0.002355313 -0.001419386 0.000122132 20 1 0.001205655 0.000388569 0.001351201 21 1 -0.001062299 -0.001207012 -0.000143491 22 8 0.006042783 0.001734731 -0.001238683 23 8 -0.002882010 -0.006194380 -0.003869230 ------------------------------------------------------------------- Cartesian Forces: Max 0.014766704 RMS 0.003742951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018332687 RMS 0.002177058 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10498 -0.00222 0.00401 0.00808 0.01283 Eigenvalues --- 0.01737 0.01876 0.02070 0.02197 0.02509 Eigenvalues --- 0.03257 0.03355 0.03458 0.03592 0.04060 Eigenvalues --- 0.04100 0.04862 0.04996 0.05496 0.06937 Eigenvalues --- 0.07289 0.07446 0.07477 0.07681 0.08480 Eigenvalues --- 0.08791 0.09164 0.09262 0.10092 0.10787 Eigenvalues --- 0.11605 0.12792 0.13777 0.15041 0.15747 Eigenvalues --- 0.16008 0.20554 0.21894 0.24476 0.24997 Eigenvalues --- 0.26205 0.27759 0.27884 0.31314 0.32804 Eigenvalues --- 0.36390 0.37006 0.37193 0.37230 0.37230 Eigenvalues --- 0.37237 0.37251 0.37255 0.37266 0.37294 Eigenvalues --- 0.38141 0.38413 0.39291 0.47189 0.50779 Eigenvalues --- 0.59193 0.80371 0.980521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 R23 D83 R2 1 0.59823 0.59221 -0.15048 0.14922 -0.14207 R11 R14 D66 D69 D44 1 -0.14076 0.12360 -0.11945 -0.10921 0.09827 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03223 -0.03907 0.00283 -0.10498 2 R2 0.15395 -0.14207 0.00070 -0.00222 3 R3 -0.00031 -0.00437 0.00006 0.00401 4 R4 -0.49576 0.59823 -0.00385 0.00808 5 R5 -0.00052 -0.00941 -0.00054 0.01283 6 R6 -0.00051 0.00207 -0.00028 0.01737 7 R7 -0.00048 0.00138 -0.00064 0.01876 8 R8 0.03795 -0.02624 -0.00011 0.02070 9 R9 -0.00049 -0.00119 -0.00012 0.02197 10 R10 -0.00048 0.00575 0.00052 0.02509 11 R11 0.07441 -0.14076 0.00010 0.03257 12 R12 -0.00028 -0.00174 -0.00054 0.03355 13 R13 -0.45243 0.59221 0.00009 0.03458 14 R14 -0.11532 0.12360 0.00044 0.03592 15 R15 -0.00027 0.00002 0.00018 0.04060 16 R16 -0.00028 -0.00175 0.00221 0.04100 17 R17 0.00106 -0.00585 -0.00031 0.04862 18 R18 -0.01408 -0.00364 -0.00031 0.04996 19 R19 0.00032 -0.00328 0.00070 0.05496 20 R20 0.02141 -0.01115 -0.00082 0.06937 21 R21 0.00970 -0.00645 0.00030 0.07289 22 R22 0.00031 -0.00415 0.00138 0.07446 23 R23 0.12462 -0.15048 -0.00010 0.07477 24 R24 -0.00020 -0.00654 0.00002 0.07681 25 R25 -0.00019 -0.01200 -0.00171 0.08480 26 A1 0.01002 0.02744 0.00012 0.08791 27 A2 0.01660 0.01178 -0.00113 0.09164 28 A3 -0.01622 -0.02025 0.00165 0.09262 29 A4 -0.02533 -0.00384 0.00141 0.10092 30 A5 -0.01349 -0.04090 -0.00119 0.10787 31 A6 0.02610 -0.03217 -0.00080 0.11605 32 A7 -0.03178 0.01322 -0.00102 0.12792 33 A8 0.00654 -0.00955 -0.00147 0.13777 34 A9 0.01206 0.00213 -0.00240 0.15041 35 A10 0.01025 -0.01133 0.00012 0.15747 36 A11 0.00878 0.00947 -0.00101 0.16008 37 A12 -0.00441 -0.00597 -0.00078 0.20554 38 A13 0.02763 0.00965 -0.00143 0.21894 39 A14 -0.00075 -0.01040 -0.00167 0.24476 40 A15 -0.01562 0.01450 0.00010 0.24997 41 A16 -0.00808 -0.02193 -0.01432 0.26205 42 A17 -0.00862 0.01399 0.00685 0.27759 43 A18 0.00394 -0.00701 0.00286 0.27884 44 A19 -0.00594 0.02504 -0.00135 0.31314 45 A20 -0.01766 -0.01499 -0.00980 0.32804 46 A21 -0.00307 -0.04262 -0.00249 0.36390 47 A22 0.02327 0.02048 -0.00039 0.37006 48 A23 0.00070 -0.01874 -0.00162 0.37193 49 A24 0.00233 -0.02555 -0.00037 0.37230 50 A25 -0.03719 -0.00064 0.00000 0.37230 51 A26 0.01891 0.02926 -0.00057 0.37237 52 A27 0.01868 -0.02914 -0.00046 0.37251 53 A28 0.03404 0.01690 -0.00130 0.37255 54 A29 -0.01708 0.01346 0.00141 0.37266 55 A30 -0.01818 -0.02889 -0.00312 0.37294 56 A31 -0.00512 -0.00565 0.00534 0.38141 57 A32 0.00331 -0.00337 -0.00058 0.38413 58 A33 0.00129 0.00883 0.01170 0.39291 59 A34 0.01908 -0.02459 -0.00770 0.47189 60 A35 0.01956 -0.01093 -0.00387 0.50779 61 A36 -0.00896 0.00150 0.00044 0.59193 62 A37 -0.01043 0.00947 -0.00155 0.80371 63 A38 0.09567 -0.05362 -0.00867 0.98052 64 A39 0.01679 -0.02157 0.000001000.00000 65 A40 -0.07507 -0.02457 0.000001000.00000 66 A41 -0.04579 0.02492 0.000001000.00000 67 A42 -0.00076 0.00012 0.000001000.00000 68 A43 0.03489 0.02676 0.000001000.00000 69 A44 -0.08422 0.00010 0.000001000.00000 70 A45 0.01850 -0.02372 0.000001000.00000 71 A46 0.06701 -0.08765 0.000001000.00000 72 A47 0.01689 0.01288 0.000001000.00000 73 A48 0.01473 0.01250 0.000001000.00000 74 A49 -0.03705 0.03065 0.000001000.00000 75 D1 0.02913 0.08115 0.000001000.00000 76 D2 0.02710 0.06872 0.000001000.00000 77 D3 0.03225 0.05700 0.000001000.00000 78 D4 0.03107 -0.01734 0.000001000.00000 79 D5 0.02904 -0.02978 0.000001000.00000 80 D6 0.03419 -0.04149 0.000001000.00000 81 D7 0.00631 0.02805 0.000001000.00000 82 D8 0.00428 0.01562 0.000001000.00000 83 D9 0.00943 0.00390 0.000001000.00000 84 D10 -0.05025 -0.09543 0.000001000.00000 85 D11 -0.05950 -0.08954 0.000001000.00000 86 D12 -0.04275 0.00987 0.000001000.00000 87 D13 -0.05200 0.01576 0.000001000.00000 88 D14 -0.02575 -0.05407 0.000001000.00000 89 D15 -0.03500 -0.04819 0.000001000.00000 90 D16 -0.09251 0.00701 0.000001000.00000 91 D17 -0.10354 0.01431 0.000001000.00000 92 D18 -0.11313 0.00782 0.000001000.00000 93 D19 -0.08789 0.02335 0.000001000.00000 94 D20 -0.09892 0.03065 0.000001000.00000 95 D21 -0.10850 0.02416 0.000001000.00000 96 D22 -0.11159 0.00538 0.000001000.00000 97 D23 -0.12262 0.01268 0.000001000.00000 98 D24 -0.13220 0.00619 0.000001000.00000 99 D25 -0.00203 0.01368 0.000001000.00000 100 D26 0.00600 -0.01551 0.000001000.00000 101 D27 0.00155 -0.02156 0.000001000.00000 102 D28 0.00264 0.02499 0.000001000.00000 103 D29 0.01066 -0.00420 0.000001000.00000 104 D30 0.00621 -0.01026 0.000001000.00000 105 D31 -0.00272 0.03330 0.000001000.00000 106 D32 0.00530 0.00411 0.000001000.00000 107 D33 0.00085 -0.00195 0.000001000.00000 108 D34 0.03203 -0.09450 0.000001000.00000 109 D35 0.03567 0.00338 0.000001000.00000 110 D36 0.03403 -0.04895 0.000001000.00000 111 D37 0.02012 -0.07177 0.000001000.00000 112 D38 0.02375 0.02611 0.000001000.00000 113 D39 0.02212 -0.02621 0.000001000.00000 114 D40 0.02466 -0.05885 0.000001000.00000 115 D41 0.02830 0.03903 0.000001000.00000 116 D42 0.02666 -0.01330 0.000001000.00000 117 D43 -0.06138 0.09191 0.000001000.00000 118 D44 -0.06574 0.09827 0.000001000.00000 119 D45 -0.05689 -0.00258 0.000001000.00000 120 D46 -0.06125 0.00378 0.000001000.00000 121 D47 -0.06565 0.03375 0.000001000.00000 122 D48 -0.07001 0.04011 0.000001000.00000 123 D49 -0.10292 0.02105 0.000001000.00000 124 D50 -0.09828 0.02370 0.000001000.00000 125 D51 -0.11144 0.00875 0.000001000.00000 126 D52 -0.09652 0.00458 0.000001000.00000 127 D53 -0.09188 0.00723 0.000001000.00000 128 D54 -0.10505 -0.00772 0.000001000.00000 129 D55 -0.12127 -0.00657 0.000001000.00000 130 D56 -0.11663 -0.00391 0.000001000.00000 131 D57 -0.12980 -0.01886 0.000001000.00000 132 D58 0.08351 0.01108 0.000001000.00000 133 D59 0.09261 0.00065 0.000001000.00000 134 D60 0.08790 0.01065 0.000001000.00000 135 D61 0.09701 0.00022 0.000001000.00000 136 D62 0.03990 -0.03182 0.000001000.00000 137 D63 0.01883 -0.03970 0.000001000.00000 138 D64 0.02456 -0.01772 0.000001000.00000 139 D65 0.03281 0.00430 0.000001000.00000 140 D66 0.05433 -0.11945 0.000001000.00000 141 D67 0.05119 -0.00748 0.000001000.00000 142 D68 0.05943 0.01454 0.000001000.00000 143 D69 0.08096 -0.10921 0.000001000.00000 144 D70 -0.09389 0.04779 0.000001000.00000 145 D71 -0.11274 0.04243 0.000001000.00000 146 D72 0.07413 -0.00948 0.000001000.00000 147 D73 0.11634 -0.04688 0.000001000.00000 148 D74 0.10584 0.05212 0.000001000.00000 149 D75 0.09807 -0.00277 0.000001000.00000 150 D76 0.14027 -0.04017 0.000001000.00000 151 D77 0.12978 0.05882 0.000001000.00000 152 D78 0.08785 -0.02991 0.000001000.00000 153 D79 0.00745 -0.03401 0.000001000.00000 154 D80 0.00245 0.09000 0.000001000.00000 155 D81 -0.00791 0.02931 0.000001000.00000 156 D82 -0.08831 0.02520 0.000001000.00000 157 D83 -0.09331 0.14922 0.000001000.00000 158 D84 0.01856 -0.06704 0.000001000.00000 159 D85 -0.06185 -0.07115 0.000001000.00000 160 D86 -0.06684 0.05287 0.000001000.00000 RFO step: Lambda0=7.618538231D-05 Lambda=-3.92026607D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06900784 RMS(Int)= 0.00325962 Iteration 2 RMS(Cart)= 0.00402766 RMS(Int)= 0.00088585 Iteration 3 RMS(Cart)= 0.00001140 RMS(Int)= 0.00088581 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86266 -0.01833 0.00000 -0.10247 -0.10243 2.76022 R2 2.64112 -0.00740 0.00000 -0.01134 -0.01198 2.62914 R3 2.08691 -0.00292 0.00000 -0.01129 -0.01129 2.07562 R4 4.10928 0.00092 0.00000 -0.05716 -0.05683 4.05245 R5 2.86943 0.00466 0.00000 0.01126 0.01153 2.88096 R6 2.12952 -0.00107 0.00000 -0.00252 -0.00252 2.12700 R7 2.12302 -0.00236 0.00000 -0.01210 -0.01210 2.11092 R8 2.82305 -0.00344 0.00000 -0.00605 -0.00546 2.81759 R9 2.12380 0.00038 0.00000 0.00127 0.00127 2.12507 R10 2.12281 0.00065 0.00000 0.00365 0.00365 2.12647 R11 2.62119 0.00248 0.00000 0.02821 0.02837 2.64956 R12 2.08113 0.00125 0.00000 0.00582 0.00582 2.08695 R13 4.09678 0.00102 0.00000 0.00204 0.00174 4.09852 R14 2.63029 0.00738 0.00000 0.02185 0.02131 2.65161 R15 2.07817 0.00144 0.00000 0.00677 0.00677 2.08494 R16 2.08028 -0.00017 0.00000 -0.00124 -0.00124 2.07903 R17 2.66712 -0.00176 0.00000 -0.00656 -0.00647 2.66065 R18 2.81427 -0.00125 0.00000 -0.00238 -0.00316 2.81111 R19 2.31177 -0.00608 0.00000 -0.01234 -0.01234 2.29943 R20 2.66841 -0.00219 0.00000 -0.00684 -0.00600 2.66241 R21 2.81900 -0.00211 0.00000 -0.01030 -0.00985 2.80915 R22 2.31219 -0.00774 0.00000 -0.01440 -0.01440 2.29779 R23 2.65236 0.00336 0.00000 0.02402 0.02345 2.67581 R24 2.06496 0.00065 0.00000 0.00140 0.00140 2.06635 R25 2.06215 0.00098 0.00000 0.00513 0.00513 2.06728 A1 2.07151 0.00053 0.00000 -0.02578 -0.02738 2.04413 A2 2.04722 -0.00056 0.00000 -0.01083 -0.01026 2.03696 A3 1.69130 -0.00068 0.00000 0.03529 0.03456 1.72586 A4 2.10074 -0.00028 0.00000 0.01497 0.01423 2.11497 A5 1.66951 0.00105 0.00000 0.02524 0.02620 1.69571 A6 1.68572 0.00042 0.00000 -0.00305 -0.00296 1.68277 A7 1.96867 0.00411 0.00000 0.01107 0.00678 1.97545 A8 1.87417 -0.00251 0.00000 -0.03168 -0.02994 1.84423 A9 1.94554 -0.00298 0.00000 -0.01918 -0.01852 1.92702 A10 1.89676 0.00027 0.00000 0.00883 0.00997 1.90673 A11 1.91389 -0.00003 0.00000 0.01899 0.02043 1.93432 A12 1.86060 0.00101 0.00000 0.01162 0.01036 1.87096 A13 1.97837 -0.00123 0.00000 -0.01257 -0.01520 1.96318 A14 1.91143 0.00085 0.00000 -0.00075 0.00115 1.91258 A15 1.90565 0.00065 0.00000 0.01053 0.01020 1.91584 A16 1.90173 -0.00036 0.00000 0.00113 0.00127 1.90300 A17 1.91186 0.00033 0.00000 0.00483 0.00629 1.91815 A18 1.85044 -0.00018 0.00000 -0.00256 -0.00297 1.84747 A19 2.12548 -0.00275 0.00000 -0.01654 -0.01718 2.10830 A20 2.01946 0.00201 0.00000 0.01476 0.01563 2.03509 A21 1.62410 -0.00126 0.00000 -0.02608 -0.02730 1.59680 A22 2.08311 0.00074 0.00000 0.00529 0.00496 2.08807 A23 1.67102 0.00094 0.00000 0.00736 0.00787 1.67889 A24 1.72860 0.00021 0.00000 0.00791 0.00855 1.73715 A25 2.07435 -0.00233 0.00000 -0.00756 -0.00767 2.06668 A26 2.10160 0.00083 0.00000 -0.00333 -0.00334 2.09826 A27 2.09423 0.00149 0.00000 0.00799 0.00809 2.10232 A28 2.05624 0.00158 0.00000 -0.00297 -0.00416 2.05208 A29 2.11492 -0.00173 0.00000 -0.00607 -0.00577 2.10915 A30 2.09708 0.00025 0.00000 0.01434 0.01481 2.11190 A31 1.90171 -0.00054 0.00000 0.00267 -0.00072 1.90099 A32 2.02846 -0.00002 0.00000 0.00058 0.00205 2.03050 A33 2.35276 0.00056 0.00000 -0.00257 -0.00110 2.35167 A34 1.87980 0.00186 0.00000 0.01307 0.01044 1.89024 A35 1.90092 -0.00024 0.00000 -0.00041 -0.00192 1.89901 A36 2.02788 -0.00003 0.00000 -0.00009 0.00053 2.02841 A37 2.35435 0.00028 0.00000 0.00068 0.00130 2.35565 A38 1.79049 0.00055 0.00000 -0.01577 -0.01479 1.77570 A39 1.86266 -0.00061 0.00000 -0.01717 -0.01814 1.84452 A40 1.55764 -0.00032 0.00000 -0.00362 -0.00346 1.55418 A41 1.86823 -0.00034 0.00000 0.00165 0.00048 1.86871 A42 2.09280 0.00035 0.00000 0.00609 0.00637 2.09918 A43 2.19122 0.00025 0.00000 0.01167 0.01184 2.20306 A44 1.71670 0.00077 0.00000 -0.00790 -0.00707 1.70963 A45 1.89087 0.00046 0.00000 0.01526 0.01472 1.90560 A46 1.54014 -0.00045 0.00000 0.00155 0.00137 1.54151 A47 1.87004 -0.00063 0.00000 -0.00481 -0.00604 1.86400 A48 2.12119 0.00009 0.00000 -0.01121 -0.01038 2.11081 A49 2.19212 0.00024 0.00000 0.01101 0.01129 2.20341 D1 -0.70515 -0.00073 0.00000 -0.14281 -0.14243 -0.84758 D2 1.38410 0.00041 0.00000 -0.14621 -0.14586 1.23824 D3 -2.86723 -0.00150 0.00000 -0.16151 -0.16020 -3.02742 D4 2.81054 0.00020 0.00000 -0.08536 -0.08620 2.72433 D5 -1.38339 0.00134 0.00000 -0.08876 -0.08963 -1.47303 D6 0.64846 -0.00057 0.00000 -0.10406 -0.10397 0.54449 D7 1.04605 0.00022 0.00000 -0.09883 -0.09924 0.94681 D8 3.13531 0.00136 0.00000 -0.10223 -0.10267 3.03264 D9 -1.11603 -0.00055 0.00000 -0.11752 -0.11700 -1.23303 D10 0.59640 0.00017 0.00000 0.04929 0.04795 0.64435 D11 -2.72983 0.00080 0.00000 0.08321 0.08216 -2.64767 D12 -2.93106 -0.00084 0.00000 -0.01599 -0.01685 -2.94791 D13 0.02590 -0.00021 0.00000 0.01793 0.01735 0.04325 D14 -1.16750 0.00024 0.00000 -0.00081 -0.00049 -1.16798 D15 1.78946 0.00086 0.00000 0.03311 0.03372 1.82318 D16 -3.06761 0.00015 0.00000 -0.01677 -0.01528 -3.08289 D17 -1.12574 -0.00009 0.00000 -0.02092 -0.02066 -1.14640 D18 1.09279 0.00009 0.00000 -0.00523 -0.00462 1.08817 D19 -0.97562 0.00078 0.00000 -0.03172 -0.03052 -1.00614 D20 0.96625 0.00054 0.00000 -0.03586 -0.03590 0.93035 D21 -3.09840 0.00072 0.00000 -0.02018 -0.01986 -3.11826 D22 1.14527 0.00077 0.00000 -0.01201 -0.01114 1.13413 D23 3.08714 0.00053 0.00000 -0.01616 -0.01652 3.07062 D24 -0.97752 0.00071 0.00000 -0.00047 -0.00048 -0.97800 D25 0.21362 -0.00001 0.00000 0.15030 0.15112 0.36475 D26 2.34129 -0.00070 0.00000 0.14257 0.14325 2.48454 D27 -1.92285 -0.00008 0.00000 0.14499 0.14609 -1.77676 D28 -1.86255 0.00040 0.00000 0.17712 0.17772 -1.68483 D29 0.26512 -0.00029 0.00000 0.16940 0.16985 0.43497 D30 2.28416 0.00034 0.00000 0.17182 0.17269 2.45685 D31 2.39306 -0.00094 0.00000 0.14775 0.14757 2.54063 D32 -1.76246 -0.00163 0.00000 0.14003 0.13970 -1.62275 D33 0.25659 -0.00100 0.00000 0.14244 0.14255 0.39913 D34 0.38185 0.00041 0.00000 -0.09373 -0.09190 0.28995 D35 -3.11296 0.00060 0.00000 -0.08146 -0.07989 3.09033 D36 -1.34045 0.00050 0.00000 -0.08344 -0.08200 -1.42246 D37 -1.75122 0.00041 0.00000 -0.08506 -0.08408 -1.83530 D38 1.03716 0.00060 0.00000 -0.07279 -0.07207 0.96508 D39 2.80966 0.00051 0.00000 -0.07477 -0.07418 2.73548 D40 2.51487 0.00064 0.00000 -0.08529 -0.08471 2.43016 D41 -0.97994 0.00083 0.00000 -0.07302 -0.07271 -1.05265 D42 0.79257 0.00074 0.00000 -0.07501 -0.07482 0.71775 D43 -0.54274 0.00089 0.00000 0.01039 0.01179 -0.53094 D44 2.77140 0.00082 0.00000 0.02868 0.02916 2.80057 D45 2.96454 0.00048 0.00000 -0.00394 -0.00246 2.96208 D46 -0.00450 0.00041 0.00000 0.01435 0.01491 0.01041 D47 1.15369 -0.00051 0.00000 -0.01893 -0.01856 1.13513 D48 -1.81535 -0.00058 0.00000 -0.00064 -0.00119 -1.81655 D49 3.04448 -0.00266 0.00000 -0.06166 -0.06285 2.98162 D50 1.08320 -0.00229 0.00000 -0.05064 -0.05110 1.03210 D51 -1.13504 -0.00231 0.00000 -0.05813 -0.05876 -1.19381 D52 0.90864 0.00021 0.00000 -0.04185 -0.04231 0.86632 D53 -1.05264 0.00058 0.00000 -0.03083 -0.03056 -1.08320 D54 3.01230 0.00056 0.00000 -0.03832 -0.03823 2.97408 D55 -1.20301 -0.00083 0.00000 -0.05081 -0.05135 -1.25436 D56 3.11890 -0.00046 0.00000 -0.03979 -0.03960 3.07930 D57 0.90066 -0.00048 0.00000 -0.04728 -0.04727 0.85339 D58 0.03397 0.00052 0.00000 0.02048 0.02027 0.05424 D59 -2.92496 0.00012 0.00000 -0.01085 -0.01172 -2.93668 D60 3.00376 0.00052 0.00000 0.00113 0.00170 3.00546 D61 0.04484 0.00012 0.00000 -0.03020 -0.03029 0.01454 D62 -0.08737 0.00107 0.00000 0.13344 0.13389 0.04651 D63 3.03353 0.00108 0.00000 0.16081 0.16144 -3.08821 D64 2.02457 -0.00059 0.00000 -0.11355 -0.11362 1.91094 D65 0.06598 -0.00121 0.00000 -0.12562 -0.12511 -0.05913 D66 -2.63397 -0.00063 0.00000 -0.11864 -0.11816 -2.75214 D67 -1.09087 -0.00059 0.00000 -0.14823 -0.14845 -1.23932 D68 -3.04946 -0.00121 0.00000 -0.16030 -0.15993 3.07380 D69 0.53377 -0.00063 0.00000 -0.15332 -0.15299 0.38079 D70 0.07583 -0.00063 0.00000 -0.09283 -0.09275 -0.01693 D71 -3.05830 -0.00077 0.00000 -0.11427 -0.11431 3.11057 D72 -1.99184 0.00055 0.00000 0.03991 0.04029 -1.95155 D73 -0.03469 -0.00002 0.00000 0.01484 0.01432 -0.02037 D74 2.60741 0.00049 0.00000 0.05197 0.05159 2.65900 D75 1.14030 0.00073 0.00000 0.06707 0.06762 1.20792 D76 3.09745 0.00016 0.00000 0.04200 0.04164 3.13909 D77 -0.54363 0.00067 0.00000 0.07914 0.07891 -0.46472 D78 0.05226 0.00014 0.00000 0.04573 0.04618 0.09843 D79 1.88872 0.00093 0.00000 0.04099 0.04155 1.93027 D80 -1.71743 0.00026 0.00000 0.02620 0.02673 -1.69070 D81 -1.85495 -0.00008 0.00000 0.07021 0.07024 -1.78471 D82 -0.01848 0.00071 0.00000 0.06548 0.06562 0.04713 D83 2.65854 0.00004 0.00000 0.05068 0.05080 2.70934 D84 1.82217 -0.00064 0.00000 0.03270 0.03243 1.85459 D85 -2.62456 0.00015 0.00000 0.02796 0.02780 -2.59676 D86 0.05247 -0.00053 0.00000 0.01317 0.01298 0.06545 Item Value Threshold Converged? Maximum Force 0.018333 0.000450 NO RMS Force 0.002177 0.000300 NO Maximum Displacement 0.347126 0.001800 NO RMS Displacement 0.069011 0.001200 NO Predicted change in Energy=-3.185235D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.592530 -0.487549 -1.492897 2 6 0 -3.345172 -1.247509 -1.485827 3 6 0 -2.107253 -0.368001 -1.350738 4 6 0 -2.418528 0.969040 -0.768909 5 6 0 -3.628024 1.195523 -0.096847 6 6 0 -4.759348 0.466907 -0.494474 7 1 0 -1.348027 -0.883164 -0.700530 8 1 0 -3.412071 -1.933216 -0.595760 9 1 0 -3.276819 -1.892519 -2.395275 10 1 0 -5.457237 -0.962482 -1.975744 11 1 0 -1.561979 1.643880 -0.594151 12 1 0 -3.727335 2.048848 0.595430 13 1 0 -5.763385 0.739213 -0.136499 14 1 0 -1.617185 -0.243611 -2.356028 15 6 0 -5.385810 1.686679 -3.021940 16 8 0 -5.067621 2.963560 -2.521273 17 6 0 -3.674147 3.026523 -2.323216 18 6 0 -3.077614 1.716717 -2.695164 19 6 0 -4.143177 0.871708 -3.089530 20 1 0 -2.044542 1.662161 -3.049362 21 1 0 -4.071373 0.010116 -3.759791 22 8 0 -6.553982 1.492069 -3.301428 23 8 0 -3.236000 4.087306 -1.921631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460648 0.000000 3 C 2.492208 1.524541 0.000000 4 C 2.715161 2.507136 1.491005 0.000000 5 C 2.389971 2.824478 2.515868 1.402085 0.000000 6 C 1.391281 2.433495 2.909272 2.409749 1.403169 7 H 3.363207 2.176701 1.124539 2.140399 3.143845 8 H 2.070819 1.125561 2.173116 3.072491 3.175619 9 H 2.125870 1.117052 2.187029 3.401507 3.865504 10 H 1.098372 2.186796 3.459253 3.797497 3.396065 11 H 3.812476 3.512121 2.217524 1.104366 2.171837 12 H 3.397496 3.917097 3.500485 2.177242 1.103301 13 H 2.171557 3.408152 4.008441 3.411867 2.183932 14 H 3.107600 2.179679 1.125277 2.152119 3.349399 15 C 2.773902 3.890156 4.214685 3.794196 3.447785 16 O 3.632275 4.666057 4.607953 3.750545 3.328098 17 C 3.725796 4.367699 3.863116 2.868045 2.882951 18 C 2.932439 3.212587 2.663669 2.168841 2.706630 19 C 2.144465 2.774843 2.950468 2.892952 3.053914 20 H 3.679141 3.549995 2.647795 2.412622 3.382678 21 H 2.378673 2.698130 3.131179 3.549199 3.875424 22 O 3.322193 4.593273 5.199851 4.877417 4.349541 23 O 4.790958 5.353699 4.631388 3.423538 3.441791 6 7 8 9 10 6 C 0.000000 7 H 3.674543 0.000000 8 H 2.754270 2.318159 0.000000 9 H 3.373104 2.758840 1.805050 0.000000 10 H 2.173560 4.303263 2.651299 2.407322 0.000000 11 H 3.408573 2.538315 4.027214 4.323290 4.886200 12 H 2.180706 3.992157 4.168352 4.968064 4.321065 13 H 1.100176 4.737682 3.589077 4.267446 2.524344 14 H 3.720673 1.795035 3.029013 2.339834 3.925225 15 C 2.875480 5.319468 4.783894 4.201335 2.849155 16 O 3.230515 5.652237 5.516055 5.177292 3.982864 17 C 3.327701 4.830072 5.258497 4.935588 4.383184 18 C 3.038633 3.705323 4.223904 3.627147 3.654897 19 C 2.697748 4.074280 3.823741 2.978844 2.516252 20 H 3.914876 3.532821 4.562569 3.818650 4.437104 21 H 3.368125 4.192094 3.771248 2.472497 2.459551 22 O 3.485779 6.285569 5.378180 4.797536 2.997517 23 O 4.179074 5.455374 6.167302 5.998692 5.516990 11 12 13 14 15 11 H 0.000000 12 H 2.503572 0.000000 13 H 4.322000 2.529103 0.000000 14 H 2.582611 4.291760 4.804500 0.000000 15 C 4.529645 3.995882 3.060396 4.286256 0.000000 16 O 4.212468 3.513816 3.334510 4.713678 1.407955 17 C 3.059840 3.078502 3.791890 3.863410 2.283241 18 C 2.591661 3.370528 3.836097 2.467944 2.331407 19 C 3.672295 3.890696 3.370908 2.857025 1.487577 20 H 2.502251 4.033092 4.813148 2.072513 3.341471 21 H 4.357467 4.821073 4.064816 2.838656 2.254558 22 O 5.680888 4.846177 3.347926 5.317737 1.216804 23 O 3.245748 3.276022 4.558958 4.643931 3.405198 16 17 18 19 20 16 O 0.000000 17 C 1.408887 0.000000 18 C 2.354779 1.486536 0.000000 19 C 2.356557 2.334621 1.415976 0.000000 20 H 3.333396 2.245970 1.093467 2.242922 0.000000 21 H 3.353993 3.364557 2.243541 1.093959 2.709614 22 O 2.232307 3.406596 3.535981 2.498346 4.519682 23 O 2.230967 1.215937 2.498626 3.539354 2.927913 21 22 23 21 H 0.000000 22 O 2.927393 0.000000 23 O 4.549743 4.432618 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 -1.272861 1.319371 0.349322 2 6 0 -2.440511 0.787471 -0.348652 3 6 0 -2.327137 -0.700541 -0.660409 4 6 0 -1.334005 -1.391572 0.210948 5 6 0 -0.878497 -0.793487 1.394438 6 6 0 -0.814803 0.607007 1.453125 7 1 0 -3.331285 -1.190160 -0.531762 8 1 0 -3.311569 0.956141 0.343949 9 1 0 -2.639324 1.374033 -1.278289 10 1 0 -1.088353 2.397749 0.251971 11 1 0 -1.233497 -2.483156 0.076915 12 1 0 -0.413124 -1.408003 2.183786 13 1 0 -0.290812 1.116476 2.275477 14 1 0 -2.052099 -0.842890 -1.742231 15 6 0 1.430091 1.165538 -0.254762 16 8 0 2.128529 0.049385 0.243960 17 6 0 1.488146 -1.116698 -0.219854 18 6 0 0.309758 -0.723730 -1.036411 19 6 0 0.249010 0.690893 -1.024597 20 1 0 -0.052308 -1.379455 -1.833032 21 1 0 -0.219474 1.324542 -1.783384 22 8 0 1.896240 2.257415 0.011925 23 8 0 1.997320 -2.173148 0.101328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2612158 0.8657534 0.6559383 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.5674484221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 -0.014770 0.003117 0.006833 Ang= -1.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.475696346547E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018546735 0.010436622 -0.001732516 2 6 0.021283947 -0.011077202 -0.002119387 3 6 0.001610734 -0.003134387 0.000842889 4 6 -0.008429978 0.003004481 0.001779414 5 6 0.001620606 -0.002431286 -0.005091413 6 6 0.003042325 0.010712110 0.007300024 7 1 -0.001365068 -0.000182355 0.001161248 8 1 0.003148892 -0.003388021 0.000819750 9 1 0.003180177 -0.001492524 -0.002771444 10 1 -0.004338166 -0.000575615 0.000029710 11 1 -0.001553127 -0.001179513 -0.000967682 12 1 0.000058080 -0.002362835 -0.000755258 13 1 0.000607140 0.001387058 0.000149669 14 1 0.000638208 -0.001696617 0.001345651 15 6 0.007789813 0.000967209 0.002770896 16 8 -0.002005759 0.002438151 -0.000297682 17 6 -0.003922216 -0.007821597 -0.004803687 18 6 -0.003360359 -0.004796694 0.000525638 19 6 0.004961741 0.002003518 0.000142749 20 1 -0.000488651 0.000443239 0.000200787 21 1 0.000890896 0.001528272 -0.000489884 22 8 -0.008453633 -0.001458544 -0.001729072 23 8 0.003631132 0.008676530 0.003689598 ------------------------------------------------------------------- Cartesian Forces: Max 0.021283947 RMS 0.005180465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027733457 RMS 0.002999885 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 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 --- -0.10477 -0.00213 0.00458 0.00755 0.01288 Eigenvalues --- 0.01746 0.01882 0.02068 0.02196 0.02528 Eigenvalues --- 0.03261 0.03303 0.03489 0.03625 0.04046 Eigenvalues --- 0.04151 0.04872 0.05014 0.05581 0.06973 Eigenvalues --- 0.07209 0.07465 0.07467 0.07682 0.08452 Eigenvalues --- 0.08787 0.09163 0.09253 0.10106 0.10676 Eigenvalues --- 0.11500 0.12672 0.13707 0.15021 0.15768 Eigenvalues --- 0.16032 0.20367 0.21893 0.24483 0.25001 Eigenvalues --- 0.26822 0.27872 0.28031 0.31281 0.33171 Eigenvalues --- 0.36453 0.37009 0.37198 0.37230 0.37231 Eigenvalues --- 0.37240 0.37252 0.37256 0.37272 0.37338 Eigenvalues --- 0.38199 0.38453 0.39517 0.47255 0.50844 Eigenvalues --- 0.59143 0.80373 0.981971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 R23 D83 R2 1 0.59817 0.59148 -0.15007 0.14842 -0.14317 R11 R14 D66 D69 D44 1 -0.13993 0.12387 -0.11739 -0.10571 0.09833 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03176 -0.04002 -0.00138 -0.10477 2 R2 0.15587 -0.14317 -0.00035 -0.00213 3 R3 -0.00053 -0.00457 -0.00221 0.00458 4 R4 -0.49802 0.59817 0.00042 0.00755 5 R5 -0.00152 -0.00883 0.00030 0.01288 6 R6 -0.00105 0.00188 0.00063 0.01746 7 R7 -0.00089 0.00127 0.00044 0.01882 8 R8 0.03824 -0.02679 -0.00034 0.02068 9 R9 -0.00103 -0.00119 0.00004 0.02196 10 R10 -0.00104 0.00581 -0.00006 0.02528 11 R11 0.07478 -0.13993 0.00011 0.03261 12 R12 -0.00065 -0.00162 0.00019 0.03303 13 R13 -0.45440 0.59148 -0.00018 0.03489 14 R14 -0.11386 0.12387 -0.00046 0.03625 15 R15 -0.00063 0.00018 -0.00059 0.04046 16 R16 -0.00057 -0.00170 -0.00117 0.04151 17 R17 0.00149 -0.00569 -0.00076 0.04872 18 R18 -0.01292 -0.00403 -0.00053 0.05014 19 R19 0.00078 -0.00354 0.00070 0.05581 20 R20 0.02038 -0.01145 0.00048 0.06973 21 R21 0.00981 -0.00653 0.00099 0.07209 22 R22 0.00080 -0.00443 0.00031 0.07465 23 R23 0.12442 -0.15007 0.00149 0.07467 24 R24 -0.00044 -0.00653 -0.00106 0.07682 25 R25 -0.00045 -0.01201 0.00133 0.08452 26 A1 0.01001 0.03185 0.00117 0.08787 27 A2 0.01607 0.01262 0.00108 0.09163 28 A3 -0.01469 -0.02135 -0.00179 0.09253 29 A4 -0.02581 -0.00174 -0.00044 0.10106 30 A5 -0.01386 -0.04371 0.00015 0.10676 31 A6 0.02716 -0.03195 0.00170 0.11500 32 A7 -0.03369 0.01785 -0.00097 0.12672 33 A8 0.00732 -0.01044 0.00154 0.13707 34 A9 0.01326 -0.00020 0.00238 0.15021 35 A10 0.00896 -0.01235 0.00029 0.15768 36 A11 0.00976 0.00850 0.00102 0.16032 37 A12 -0.00437 -0.00585 0.00128 0.20367 38 A13 0.02855 0.00739 0.00066 0.21893 39 A14 -0.00176 -0.00926 0.00153 0.24483 40 A15 -0.01533 0.01460 -0.00023 0.25001 41 A16 -0.00791 -0.02174 0.01665 0.26822 42 A17 -0.00953 0.01479 0.00444 0.27872 43 A18 0.00453 -0.00703 -0.01522 0.28031 44 A19 -0.00627 0.02385 0.00349 0.31281 45 A20 -0.01863 -0.01444 0.01613 0.33171 46 A21 -0.00141 -0.04346 0.00368 0.36453 47 A22 0.02360 0.02024 0.00011 0.37009 48 A23 0.00121 -0.01859 0.00123 0.37198 49 A24 0.00248 -0.02522 -0.00017 0.37230 50 A25 -0.03873 0.00036 0.00039 0.37231 51 A26 0.01955 0.02888 -0.00092 0.37240 52 A27 0.01958 -0.02969 0.00027 0.37252 53 A28 0.03435 0.01687 -0.00042 0.37256 54 A29 -0.01689 0.01361 -0.00134 0.37272 55 A30 -0.01850 -0.02937 0.00572 0.37338 56 A31 -0.00587 -0.00515 -0.00502 0.38199 57 A32 0.00489 -0.00330 0.00059 0.38453 58 A33 0.00115 0.00853 -0.01379 0.39517 59 A34 0.01679 -0.02217 0.01122 0.47255 60 A35 0.01845 -0.01065 0.00831 0.50844 61 A36 -0.00767 0.00120 -0.00114 0.59143 62 A37 -0.01109 0.00938 0.00150 0.80373 63 A38 0.09798 -0.05581 0.01153 0.98197 64 A39 0.01595 -0.02073 0.000001000.00000 65 A40 -0.07391 -0.02224 0.000001000.00000 66 A41 -0.04536 0.02543 0.000001000.00000 67 A42 -0.00119 -0.00145 0.000001000.00000 68 A43 0.03473 0.02344 0.000001000.00000 69 A44 -0.08414 0.00117 0.000001000.00000 70 A45 0.01696 -0.02278 0.000001000.00000 71 A46 0.07005 -0.08892 0.000001000.00000 72 A47 0.01836 0.01281 0.000001000.00000 73 A48 0.01402 0.01271 0.000001000.00000 74 A49 -0.03924 0.03182 0.000001000.00000 75 D1 0.02911 0.08446 0.000001000.00000 76 D2 0.02584 0.07261 0.000001000.00000 77 D3 0.03119 0.05994 0.000001000.00000 78 D4 0.03509 -0.01436 0.000001000.00000 79 D5 0.03181 -0.02621 0.000001000.00000 80 D6 0.03717 -0.03888 0.000001000.00000 81 D7 0.00761 0.03073 0.000001000.00000 82 D8 0.00433 0.01888 0.000001000.00000 83 D9 0.00969 0.00620 0.000001000.00000 84 D10 -0.04744 -0.09597 0.000001000.00000 85 D11 -0.05667 -0.09030 0.000001000.00000 86 D12 -0.04228 0.01178 0.000001000.00000 87 D13 -0.05151 0.01745 0.000001000.00000 88 D14 -0.02534 -0.05511 0.000001000.00000 89 D15 -0.03457 -0.04944 0.000001000.00000 90 D16 -0.08948 0.00636 0.000001000.00000 91 D17 -0.10041 0.01445 0.000001000.00000 92 D18 -0.10965 0.00638 0.000001000.00000 93 D19 -0.08591 0.02366 0.000001000.00000 94 D20 -0.09684 0.03175 0.000001000.00000 95 D21 -0.10608 0.02368 0.000001000.00000 96 D22 -0.10946 0.00546 0.000001000.00000 97 D23 -0.12039 0.01355 0.000001000.00000 98 D24 -0.12963 0.00548 0.000001000.00000 99 D25 -0.00270 0.01088 0.000001000.00000 100 D26 0.00513 -0.01835 0.000001000.00000 101 D27 0.00085 -0.02380 0.000001000.00000 102 D28 0.00295 0.02114 0.000001000.00000 103 D29 0.01077 -0.00809 0.000001000.00000 104 D30 0.00649 -0.01354 0.000001000.00000 105 D31 -0.00303 0.03083 0.000001000.00000 106 D32 0.00479 0.00160 0.000001000.00000 107 D33 0.00051 -0.00385 0.000001000.00000 108 D34 0.03375 -0.09157 0.000001000.00000 109 D35 0.03420 0.00653 0.000001000.00000 110 D36 0.03389 -0.04615 0.000001000.00000 111 D37 0.02263 -0.06949 0.000001000.00000 112 D38 0.02307 0.02861 0.000001000.00000 113 D39 0.02276 -0.02407 0.000001000.00000 114 D40 0.02698 -0.05696 0.000001000.00000 115 D41 0.02743 0.04114 0.000001000.00000 116 D42 0.02711 -0.01154 0.000001000.00000 117 D43 -0.06535 0.09235 0.000001000.00000 118 D44 -0.06980 0.09833 0.000001000.00000 119 D45 -0.05747 -0.00207 0.000001000.00000 120 D46 -0.06191 0.00392 0.000001000.00000 121 D47 -0.06731 0.03387 0.000001000.00000 122 D48 -0.07175 0.03986 0.000001000.00000 123 D49 -0.09941 0.02143 0.000001000.00000 124 D50 -0.09297 0.02211 0.000001000.00000 125 D51 -0.10755 0.00896 0.000001000.00000 126 D52 -0.09299 0.00532 0.000001000.00000 127 D53 -0.08655 0.00600 0.000001000.00000 128 D54 -0.10113 -0.00715 0.000001000.00000 129 D55 -0.11842 -0.00502 0.000001000.00000 130 D56 -0.11198 -0.00435 0.000001000.00000 131 D57 -0.12656 -0.01749 0.000001000.00000 132 D58 0.08554 0.01057 0.000001000.00000 133 D59 0.09463 0.00097 0.000001000.00000 134 D60 0.08997 0.01117 0.000001000.00000 135 D61 0.09906 0.00158 0.000001000.00000 136 D62 0.03777 -0.03535 0.000001000.00000 137 D63 0.01654 -0.04467 0.000001000.00000 138 D64 0.02685 -0.01550 0.000001000.00000 139 D65 0.03592 0.00511 0.000001000.00000 140 D66 0.06067 -0.11739 0.000001000.00000 141 D67 0.05365 -0.00382 0.000001000.00000 142 D68 0.06272 0.01679 0.000001000.00000 143 D69 0.08748 -0.10571 0.000001000.00000 144 D70 -0.09387 0.04906 0.000001000.00000 145 D71 -0.11258 0.04513 0.000001000.00000 146 D72 0.07526 -0.00913 0.000001000.00000 147 D73 0.11729 -0.04602 0.000001000.00000 148 D74 0.10385 0.05162 0.000001000.00000 149 D75 0.09886 -0.00399 0.000001000.00000 150 D76 0.14089 -0.04088 0.000001000.00000 151 D77 0.12745 0.05676 0.000001000.00000 152 D78 0.08790 -0.03439 0.000001000.00000 153 D79 0.00748 -0.03666 0.000001000.00000 154 D80 0.00007 0.08748 0.000001000.00000 155 D81 -0.01034 0.02654 0.000001000.00000 156 D82 -0.09077 0.02428 0.000001000.00000 157 D83 -0.09817 0.14842 0.000001000.00000 158 D84 0.01852 -0.07015 0.000001000.00000 159 D85 -0.06191 -0.07241 0.000001000.00000 160 D86 -0.06932 0.05172 0.000001000.00000 RFO step: Lambda0=1.824532926D-05 Lambda=-4.85578143D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06626985 RMS(Int)= 0.00289277 Iteration 2 RMS(Cart)= 0.00357898 RMS(Int)= 0.00074350 Iteration 3 RMS(Cart)= 0.00000633 RMS(Int)= 0.00074348 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76022 0.02773 0.00000 0.04844 0.04838 2.80860 R2 2.62914 0.00746 0.00000 0.00440 0.00409 2.63323 R3 2.07562 0.00365 0.00000 0.00569 0.00569 2.08131 R4 4.05245 0.00067 0.00000 0.02646 0.02655 4.07901 R5 2.88096 -0.00471 0.00000 -0.00278 -0.00266 2.87831 R6 2.12700 0.00253 0.00000 0.00140 0.00140 2.12840 R7 2.11092 0.00331 0.00000 0.00701 0.00701 2.11793 R8 2.81759 0.00434 0.00000 0.00057 0.00084 2.81843 R9 2.12507 -0.00017 0.00000 0.00090 0.00090 2.12597 R10 2.12647 -0.00111 0.00000 -0.00287 -0.00287 2.12359 R11 2.64956 -0.00552 0.00000 -0.01394 -0.01369 2.63587 R12 2.08695 -0.00208 0.00000 -0.00288 -0.00288 2.08407 R13 4.09852 0.00062 0.00000 -0.00701 -0.00718 4.09134 R14 2.65161 -0.00656 0.00000 -0.00981 -0.00987 2.64174 R15 2.08494 -0.00231 0.00000 -0.00361 -0.00361 2.08132 R16 2.07903 -0.00016 0.00000 0.00048 0.00048 2.07951 R17 2.66065 0.00024 0.00000 0.00130 0.00163 2.66228 R18 2.81111 0.00189 0.00000 0.00231 0.00207 2.81319 R19 2.29943 0.00875 0.00000 0.00597 0.00597 2.30539 R20 2.66241 0.00054 0.00000 0.00052 0.00097 2.66338 R21 2.80915 0.00234 0.00000 0.00412 0.00408 2.81323 R22 2.29779 0.01010 0.00000 0.00694 0.00694 2.30473 R23 2.67581 -0.00467 0.00000 -0.00946 -0.01007 2.66574 R24 2.06635 -0.00055 0.00000 -0.00045 -0.00045 2.06590 R25 2.06728 -0.00085 0.00000 -0.00164 -0.00164 2.06564 A1 2.04413 -0.00088 0.00000 0.02773 0.02630 2.07043 A2 2.03696 0.00083 0.00000 -0.00268 -0.00173 2.03523 A3 1.72586 0.00109 0.00000 -0.03112 -0.03183 1.69403 A4 2.11497 0.00036 0.00000 -0.01090 -0.01092 2.10405 A5 1.69571 -0.00200 0.00000 -0.01125 -0.01039 1.68532 A6 1.68277 0.00027 0.00000 0.00911 0.00914 1.69191 A7 1.97545 -0.00565 0.00000 0.00825 0.00361 1.97906 A8 1.84423 0.00305 0.00000 0.01768 0.01924 1.86347 A9 1.92702 0.00446 0.00000 -0.00006 0.00121 1.92823 A10 1.90673 -0.00047 0.00000 -0.00443 -0.00335 1.90337 A11 1.93432 0.00015 0.00000 -0.01304 -0.01161 1.92271 A12 1.87096 -0.00129 0.00000 -0.00792 -0.00870 1.86225 A13 1.96318 0.00162 0.00000 0.01728 0.01337 1.97655 A14 1.91258 -0.00127 0.00000 -0.00573 -0.00392 1.90866 A15 1.91584 -0.00045 0.00000 -0.00209 -0.00154 1.91431 A16 1.90300 0.00012 0.00000 -0.01257 -0.01165 1.89135 A17 1.91815 -0.00037 0.00000 -0.00105 0.00039 1.91853 A18 1.84747 0.00026 0.00000 0.00315 0.00253 1.85000 A19 2.10830 0.00341 0.00000 0.00228 0.00112 2.10942 A20 2.03509 -0.00276 0.00000 -0.00732 -0.00625 2.02885 A21 1.59680 0.00343 0.00000 0.02887 0.02778 1.62458 A22 2.08807 -0.00085 0.00000 -0.00063 -0.00071 2.08736 A23 1.67889 -0.00213 0.00000 0.00098 0.00156 1.68045 A24 1.73715 -0.00048 0.00000 -0.01296 -0.01254 1.72460 A25 2.06668 0.00371 0.00000 0.00258 0.00206 2.06874 A26 2.09826 -0.00130 0.00000 0.00267 0.00290 2.10116 A27 2.10232 -0.00239 0.00000 -0.00367 -0.00335 2.09897 A28 2.05208 -0.00218 0.00000 0.00586 0.00471 2.05679 A29 2.10915 0.00231 0.00000 0.00030 0.00080 2.10996 A30 2.11190 -0.00020 0.00000 -0.00818 -0.00759 2.10431 A31 1.90099 0.00108 0.00000 0.00222 0.00142 1.90241 A32 2.03050 -0.00059 0.00000 -0.00224 -0.00186 2.02864 A33 2.35167 -0.00050 0.00000 0.00009 0.00046 2.35213 A34 1.89024 -0.00247 0.00000 -0.00394 -0.00415 1.88610 A35 1.89901 0.00133 0.00000 0.00282 0.00232 1.90133 A36 2.02841 -0.00062 0.00000 -0.00105 -0.00082 2.02759 A37 2.35565 -0.00070 0.00000 -0.00163 -0.00140 2.35425 A38 1.77570 0.00033 0.00000 -0.01049 -0.00981 1.76589 A39 1.84452 0.00074 0.00000 0.01881 0.01788 1.86240 A40 1.55418 -0.00044 0.00000 -0.00072 -0.00052 1.55367 A41 1.86871 -0.00038 0.00000 -0.00079 -0.00074 1.86797 A42 2.09918 -0.00037 0.00000 -0.00030 -0.00015 2.09903 A43 2.20306 0.00048 0.00000 -0.00308 -0.00327 2.19979 A44 1.70963 -0.00081 0.00000 0.01781 0.01838 1.72801 A45 1.90560 -0.00025 0.00000 -0.01338 -0.01414 1.89145 A46 1.54151 0.00078 0.00000 -0.00186 -0.00166 1.53985 A47 1.86400 0.00049 0.00000 0.00279 0.00280 1.86680 A48 2.11081 -0.00033 0.00000 -0.00104 -0.00082 2.11000 A49 2.20341 -0.00012 0.00000 -0.00231 -0.00255 2.20087 D1 -0.84758 0.00195 0.00000 0.13609 0.13632 -0.71127 D2 1.23824 0.00018 0.00000 0.14683 0.14703 1.38527 D3 -3.02742 0.00252 0.00000 0.14718 0.14801 -2.87941 D4 2.72433 0.00114 0.00000 0.10605 0.10566 2.82999 D5 -1.47303 -0.00063 0.00000 0.11679 0.11637 -1.35665 D6 0.54449 0.00171 0.00000 0.11713 0.11736 0.66185 D7 0.94681 0.00001 0.00000 0.11330 0.11284 1.05966 D8 3.03264 -0.00177 0.00000 0.12404 0.12356 -3.12699 D9 -1.23303 0.00058 0.00000 0.12438 0.12454 -1.10849 D10 0.64435 -0.00043 0.00000 -0.02923 -0.03032 0.61403 D11 -2.64767 -0.00098 0.00000 -0.04491 -0.04571 -2.69338 D12 -2.94791 0.00052 0.00000 0.00498 0.00448 -2.94343 D13 0.04325 -0.00003 0.00000 -0.01070 -0.01091 0.03235 D14 -1.16798 -0.00035 0.00000 0.00582 0.00603 -1.16196 D15 1.82318 -0.00090 0.00000 -0.00986 -0.00936 1.81382 D16 -3.08289 -0.00012 0.00000 0.01416 0.01538 -3.06751 D17 -1.14640 -0.00001 0.00000 0.02102 0.02209 -1.12431 D18 1.08817 0.00013 0.00000 0.01459 0.01546 1.10364 D19 -1.00614 -0.00129 0.00000 0.03299 0.03325 -0.97289 D20 0.93035 -0.00117 0.00000 0.03985 0.03996 0.97031 D21 -3.11826 -0.00103 0.00000 0.03342 0.03334 -3.08493 D22 1.13413 -0.00128 0.00000 0.02136 0.02175 1.15588 D23 3.07062 -0.00116 0.00000 0.02822 0.02846 3.09908 D24 -0.97800 -0.00103 0.00000 0.02180 0.02183 -0.95616 D25 0.36475 -0.00163 0.00000 -0.16801 -0.16766 0.19709 D26 2.48454 -0.00128 0.00000 -0.17646 -0.17633 2.30821 D27 -1.77676 -0.00195 0.00000 -0.17713 -0.17639 -1.95315 D28 -1.68483 -0.00166 0.00000 -0.19225 -0.19180 -1.87663 D29 0.43497 -0.00131 0.00000 -0.20070 -0.20047 0.23449 D30 2.45685 -0.00198 0.00000 -0.20137 -0.20053 2.25632 D31 2.54063 0.00012 0.00000 -0.17205 -0.17240 2.36823 D32 -1.62275 0.00047 0.00000 -0.18050 -0.18108 -1.80383 D33 0.39913 -0.00021 0.00000 -0.18117 -0.18114 0.21799 D34 0.28995 0.00016 0.00000 0.11831 0.11916 0.40912 D35 3.09033 -0.00068 0.00000 0.10005 0.10094 -3.09191 D36 -1.42246 0.00020 0.00000 0.09942 0.10025 -1.32221 D37 -1.83530 0.00061 0.00000 0.12295 0.12355 -1.71175 D38 0.96508 -0.00023 0.00000 0.10468 0.10532 1.07041 D39 2.73548 0.00065 0.00000 0.10406 0.10463 2.84011 D40 2.43016 0.00044 0.00000 0.12687 0.12686 2.55702 D41 -1.05265 -0.00040 0.00000 0.10861 0.10864 -0.94401 D42 0.71775 0.00047 0.00000 0.10798 0.10794 0.82569 D43 -0.53094 -0.00245 0.00000 -0.02487 -0.02376 -0.55470 D44 2.80057 -0.00235 0.00000 -0.03375 -0.03318 2.76739 D45 2.96208 -0.00126 0.00000 -0.00480 -0.00389 2.95820 D46 0.01041 -0.00115 0.00000 -0.01368 -0.01331 -0.00290 D47 1.13513 0.00085 0.00000 0.01006 0.01012 1.14525 D48 -1.81655 0.00095 0.00000 0.00118 0.00070 -1.81585 D49 2.98162 0.00250 0.00000 0.04811 0.04701 3.02864 D50 1.03210 0.00255 0.00000 0.04670 0.04571 1.07781 D51 -1.19381 0.00205 0.00000 0.04654 0.04576 -1.14805 D52 0.86632 -0.00123 0.00000 0.04160 0.04147 0.90779 D53 -1.08320 -0.00119 0.00000 0.04019 0.04017 -1.04304 D54 2.97408 -0.00168 0.00000 0.04003 0.04021 3.01429 D55 -1.25436 0.00032 0.00000 0.04498 0.04465 -1.20972 D56 3.07930 0.00037 0.00000 0.04357 0.04334 3.12264 D57 0.85339 -0.00013 0.00000 0.04341 0.04339 0.89678 D58 0.05424 -0.00054 0.00000 -0.02512 -0.02523 0.02901 D59 -2.93668 -0.00021 0.00000 -0.01019 -0.01065 -2.94733 D60 3.00546 -0.00051 0.00000 -0.01550 -0.01512 2.99034 D61 0.01454 -0.00019 0.00000 -0.00057 -0.00054 0.01400 D62 0.04651 -0.00046 0.00000 -0.04894 -0.04896 -0.00244 D63 -3.08821 -0.00014 0.00000 -0.05748 -0.05750 3.13747 D64 1.91094 0.00025 0.00000 0.04338 0.04297 1.95392 D65 -0.05913 0.00069 0.00000 0.05018 0.05031 -0.00882 D66 -2.75214 0.00062 0.00000 0.05182 0.05204 -2.70010 D67 -1.23932 -0.00015 0.00000 0.05415 0.05376 -1.18556 D68 3.07380 0.00029 0.00000 0.06095 0.06110 3.13489 D69 0.38079 0.00022 0.00000 0.06259 0.06282 0.44361 D70 -0.01693 -0.00006 0.00000 0.02913 0.02925 0.01233 D71 3.11057 0.00017 0.00000 0.03740 0.03758 -3.13503 D72 -1.95155 -0.00028 0.00000 -0.01352 -0.01292 -1.96446 D73 -0.02037 0.00054 0.00000 0.00263 0.00248 -0.01789 D74 2.65900 0.00015 0.00000 -0.00620 -0.00631 2.65268 D75 1.20792 -0.00058 0.00000 -0.02403 -0.02349 1.18443 D76 3.13909 0.00024 0.00000 -0.00788 -0.00809 3.13100 D77 -0.46472 -0.00015 0.00000 -0.01671 -0.01689 -0.48160 D78 0.09843 0.00053 0.00000 -0.05166 -0.05145 0.04698 D79 1.93027 -0.00027 0.00000 -0.03566 -0.03519 1.89508 D80 -1.69070 -0.00026 0.00000 -0.03688 -0.03634 -1.72704 D81 -1.78471 0.00001 0.00000 -0.04740 -0.04758 -1.83229 D82 0.04713 -0.00080 0.00000 -0.03139 -0.03132 0.01581 D83 2.70934 -0.00078 0.00000 -0.03262 -0.03247 2.67687 D84 1.85459 0.00074 0.00000 -0.03890 -0.03926 1.81533 D85 -2.59676 -0.00006 0.00000 -0.02290 -0.02300 -2.61976 D86 0.06545 -0.00004 0.00000 -0.02412 -0.02415 0.04130 Item Value Threshold Converged? Maximum Force 0.027733 0.000450 NO RMS Force 0.003000 0.000300 NO Maximum Displacement 0.301159 0.001800 NO RMS Displacement 0.065996 0.001200 NO Predicted change in Energy=-3.457627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.595629 -0.503757 -1.474743 2 6 0 -3.310593 -1.247821 -1.537884 3 6 0 -2.090877 -0.370384 -1.288208 4 6 0 -2.436743 0.985233 -0.771389 5 6 0 -3.643294 1.212178 -0.109341 6 6 0 -4.761072 0.459783 -0.481811 7 1 0 -1.416460 -0.873126 -0.541163 8 1 0 -3.357950 -2.046012 -0.744661 9 1 0 -3.211461 -1.776434 -2.521167 10 1 0 -5.470467 -0.990253 -1.934119 11 1 0 -1.593081 1.679028 -0.619264 12 1 0 -3.755290 2.076481 0.564079 13 1 0 -5.763924 0.729754 -0.118018 14 1 0 -1.491048 -0.278087 -2.233996 15 6 0 -5.409146 1.713876 -2.991923 16 8 0 -5.045783 3.002859 -2.554596 17 6 0 -3.649572 3.022017 -2.363190 18 6 0 -3.095772 1.684761 -2.711427 19 6 0 -4.185439 0.871478 -3.087092 20 1 0 -2.068437 1.591054 -3.073302 21 1 0 -4.145795 0.013645 -3.763402 22 8 0 -6.597011 1.530140 -3.200555 23 8 0 -3.174311 4.075785 -1.974412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486249 0.000000 3 C 2.515227 1.523135 0.000000 4 C 2.715251 2.517470 1.491449 0.000000 5 C 2.390753 2.864092 2.510822 1.394840 0.000000 6 C 1.393448 2.476912 2.910222 2.400512 1.397948 7 H 3.333934 2.172921 1.125017 2.132482 3.081194 8 H 2.107942 1.126300 2.169941 3.168245 3.331794 9 H 2.151890 1.120761 2.180108 3.359868 3.864607 10 H 1.101383 2.210972 3.496150 3.802363 3.393976 11 H 3.809421 3.515701 2.212549 1.102841 2.163641 12 H 3.394201 3.958155 3.491187 2.170914 1.101389 13 H 2.174205 3.456249 4.008855 3.400338 2.174829 14 H 3.204031 2.176167 1.123756 2.151635 3.371530 15 C 2.807409 3.910218 4.272902 3.781121 3.417487 16 O 3.696631 4.702433 4.659826 3.749365 3.339579 17 C 3.757053 4.362058 3.885035 2.855394 2.890569 18 C 2.927212 3.165974 2.694250 2.165042 2.700735 19 C 2.158517 2.767098 3.027440 2.904024 3.045816 20 H 3.651072 3.458276 2.652226 2.408625 3.377690 21 H 2.389146 2.691058 3.239869 3.580082 3.878293 22 O 3.334770 4.613251 5.251123 4.848257 4.287324 23 O 4.820998 5.343211 4.627431 3.397467 3.449446 6 7 8 9 10 6 C 0.000000 7 H 3.600916 0.000000 8 H 2.883895 2.277379 0.000000 9 H 3.400138 2.821064 1.802804 0.000000 10 H 2.171415 4.288241 2.644270 2.462888 0.000000 11 H 3.397295 2.559450 4.123882 4.263402 4.887537 12 H 2.172371 3.923247 4.343458 4.965828 4.311343 13 H 1.100428 4.652818 3.726428 4.309428 2.518484 14 H 3.782547 1.795917 2.971363 2.299420 4.053749 15 C 2.879829 5.351667 4.836770 4.151349 2.904311 16 O 3.293135 5.678834 5.622788 5.119326 4.063286 17 C 3.367500 4.845483 5.328188 4.820999 4.426970 18 C 3.040557 3.751389 4.225585 3.468351 3.660476 19 C 2.699692 4.146401 3.831901 2.877559 2.539032 20 H 3.904598 3.592908 4.507068 3.598796 4.419807 21 H 3.368449 4.314911 3.738407 2.370762 2.471607 22 O 3.450783 6.299694 5.414036 4.780894 3.037324 23 O 4.221509 5.443892 6.246791 5.877821 5.562256 11 12 13 14 15 11 H 0.000000 12 H 2.496681 0.000000 13 H 4.306774 2.512676 0.000000 14 H 2.539304 4.301163 4.873456 0.000000 15 C 4.493671 3.938512 3.058381 4.460254 0.000000 16 O 4.173630 3.499955 3.408760 4.848045 1.408817 17 C 3.012316 3.078005 3.842623 3.945453 2.280929 18 C 2.575899 3.364127 3.841464 2.579894 2.330499 19 C 3.669145 3.868864 3.365576 3.051068 1.488674 20 H 2.501201 4.038769 4.809591 2.128733 3.343956 21 H 4.378979 4.809874 4.052158 3.077641 2.254334 22 O 5.632454 4.748298 3.291912 5.502252 1.219962 23 O 3.175084 3.283091 4.620413 4.675142 3.407114 16 17 18 19 20 16 O 0.000000 17 C 1.409400 0.000000 18 C 2.358924 1.488696 0.000000 19 C 2.359349 2.331524 1.410648 0.000000 20 H 3.335692 2.247644 1.093230 2.235996 0.000000 21 H 3.347625 3.355166 2.236477 1.093090 2.698125 22 O 2.234384 3.407972 3.538619 2.502476 4.530770 23 O 2.233873 1.219610 2.503268 3.539494 2.933326 21 22 23 21 H 0.000000 22 O 2.936837 0.000000 23 O 4.543704 4.438311 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 -1.294675 1.339770 0.320121 2 6 0 -2.440338 0.764734 -0.432027 3 6 0 -2.364759 -0.748825 -0.584897 4 6 0 -1.313743 -1.374918 0.268209 5 6 0 -0.852809 -0.736659 1.419619 6 6 0 -0.824716 0.660818 1.442556 7 1 0 -3.358208 -1.201191 -0.312704 8 1 0 -3.372164 1.030244 0.142217 9 1 0 -2.532509 1.250481 -1.437839 10 1 0 -1.124958 2.422291 0.208817 11 1 0 -1.183159 -2.464657 0.160161 12 1 0 -0.363437 -1.314863 2.219152 13 1 0 -0.303714 1.196913 2.250083 14 1 0 -2.189660 -1.012033 -1.663271 15 6 0 1.446423 1.155255 -0.257701 16 8 0 2.160987 0.032139 0.203574 17 6 0 1.486039 -1.125206 -0.233925 18 6 0 0.292971 -0.718394 -1.025953 19 6 0 0.260574 0.691878 -1.029188 20 1 0 -0.096834 -1.372499 -1.810396 21 1 0 -0.190494 1.323973 -1.798499 22 8 0 1.902734 2.245782 0.043695 23 8 0 1.979446 -2.191593 0.092904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2597602 0.8598094 0.6517560 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8326984105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.009188 -0.001568 0.000957 Ang= 1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.507426796412E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002548777 0.001475470 0.000281120 2 6 0.002890556 -0.001034821 -0.000773101 3 6 0.000039605 -0.000518629 0.000336611 4 6 -0.001936384 0.000328421 -0.000225868 5 6 0.001229124 -0.000228239 -0.000653796 6 6 0.000578919 0.001461970 0.000639270 7 1 -0.000774126 0.000019767 0.000815159 8 1 0.000552064 -0.000821670 -0.000114250 9 1 0.000448437 0.000328149 -0.000785854 10 1 -0.000888373 -0.000348206 0.000649256 11 1 -0.000162073 -0.000323320 -0.000535830 12 1 0.000061677 -0.000633491 0.000118873 13 1 0.000143594 0.000279828 -0.000002764 14 1 0.000451556 -0.000305170 0.000544667 15 6 0.001530450 0.000088427 0.000969230 16 8 -0.000319928 0.000181889 0.000525618 17 6 -0.001292373 -0.001529938 -0.001212877 18 6 -0.001378644 -0.000973836 -0.000503583 19 6 0.001831540 0.000314601 0.000123779 20 1 -0.000032397 0.000219392 0.000420874 21 1 0.000231743 0.000463272 -0.000220608 22 8 -0.001482040 -0.000106760 -0.000767366 23 8 0.000825853 0.001662893 0.000371440 ------------------------------------------------------------------- Cartesian Forces: Max 0.002890556 RMS 0.000906219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003543953 RMS 0.000486453 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 30 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10413 -0.00168 0.00145 0.00621 0.01288 Eigenvalues --- 0.01747 0.01876 0.02071 0.02191 0.02506 Eigenvalues --- 0.03251 0.03320 0.03481 0.03590 0.04040 Eigenvalues --- 0.04125 0.04835 0.04975 0.05466 0.06938 Eigenvalues --- 0.07248 0.07337 0.07473 0.07710 0.08540 Eigenvalues --- 0.08802 0.09215 0.09308 0.10103 0.10774 Eigenvalues --- 0.11534 0.12774 0.13712 0.15041 0.15765 Eigenvalues --- 0.16031 0.20554 0.21903 0.24492 0.25003 Eigenvalues --- 0.27041 0.27885 0.28575 0.31318 0.33640 Eigenvalues --- 0.36449 0.37009 0.37201 0.37230 0.37230 Eigenvalues --- 0.37239 0.37251 0.37256 0.37273 0.37374 Eigenvalues --- 0.38256 0.38448 0.39997 0.47458 0.50955 Eigenvalues --- 0.59260 0.80381 0.983151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 R23 D83 R2 1 0.59697 0.59125 -0.14760 0.14465 -0.14306 R11 R14 D66 D44 D69 1 -0.13815 0.12536 -0.11226 0.09758 -0.09742 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03125 -0.04975 -0.00002 -0.10413 2 R2 0.15411 -0.14306 -0.00009 -0.00168 3 R3 -0.00045 -0.00529 -0.00121 0.00145 4 R4 -0.49704 0.59697 -0.00105 0.00621 5 R5 -0.00078 -0.00640 0.00008 0.01288 6 R6 -0.00081 0.00108 0.00023 0.01747 7 R7 -0.00073 0.00065 0.00004 0.01876 8 R8 0.03771 -0.02665 -0.00010 0.02071 9 R9 -0.00079 -0.00124 -0.00003 0.02191 10 R10 -0.00077 0.00621 0.00009 0.02506 11 R11 0.07490 -0.13815 -0.00008 0.03251 12 R12 -0.00047 -0.00106 -0.00015 0.03320 13 R13 -0.45343 0.59125 -0.00009 0.03481 14 R14 -0.11501 0.12536 -0.00017 0.03590 15 R15 -0.00045 0.00074 -0.00007 0.04040 16 R16 -0.00044 -0.00156 -0.00017 0.04125 17 R17 0.00154 -0.00591 -0.00038 0.04835 18 R18 -0.01323 -0.00435 -0.00021 0.04975 19 R19 0.00055 -0.00468 0.00070 0.05466 20 R20 0.02072 -0.01111 -0.00021 0.06938 21 R21 0.00949 -0.00724 -0.00001 0.07248 22 R22 0.00056 -0.00592 0.00091 0.07337 23 R23 0.12512 -0.14760 -0.00028 0.07473 24 R24 -0.00033 -0.00626 -0.00020 0.07710 25 R25 -0.00033 -0.01164 0.00026 0.08540 26 A1 0.00995 0.02992 0.00028 0.08802 27 A2 0.01637 0.01126 0.00043 0.09215 28 A3 -0.01511 -0.01989 -0.00016 0.09308 29 A4 -0.02555 -0.00225 0.00023 0.10103 30 A5 -0.01357 -0.04335 -0.00020 0.10774 31 A6 0.02680 -0.03239 0.00023 0.11534 32 A7 -0.03183 0.01540 -0.00017 0.12774 33 A8 0.00671 -0.01127 0.00022 0.13712 34 A9 0.01236 -0.00117 0.00032 0.15041 35 A10 0.00999 -0.01000 -0.00002 0.15765 36 A11 0.00842 0.01010 -0.00030 0.16031 37 A12 -0.00419 -0.00523 0.00028 0.20554 38 A13 0.02666 0.01052 -0.00020 0.21903 39 A14 -0.00012 -0.01031 0.00020 0.24492 40 A15 -0.01563 0.01412 -0.00006 0.25003 41 A16 -0.00740 -0.02259 0.00138 0.27041 42 A17 -0.00874 0.01331 0.00021 0.27885 43 A18 0.00397 -0.00686 0.00248 0.28575 44 A19 -0.00613 0.02416 0.00056 0.31318 45 A20 -0.01759 -0.01357 0.00233 0.33640 46 A21 -0.00298 -0.04560 0.00012 0.36449 47 A22 0.02283 0.02091 0.00023 0.37009 48 A23 0.00169 -0.01800 0.00017 0.37201 49 A24 0.00269 -0.02450 -0.00001 0.37230 50 A25 -0.03697 -0.00103 0.00007 0.37230 51 A26 0.01875 0.02931 -0.00015 0.37239 52 A27 0.01873 -0.02854 0.00000 0.37251 53 A28 0.03384 0.01798 -0.00007 0.37256 54 A29 -0.01684 0.01235 -0.00017 0.37273 55 A30 -0.01805 -0.02906 0.00098 0.37374 56 A31 -0.00552 -0.00592 -0.00110 0.38256 57 A32 0.00422 -0.00309 0.00011 0.38448 58 A33 0.00125 0.00898 -0.00194 0.39997 59 A34 0.01763 -0.02191 0.00192 0.47458 60 A35 0.01832 -0.01098 0.00140 0.50955 61 A36 -0.00796 0.00111 -0.00153 0.59260 62 A37 -0.01050 0.00983 0.00029 0.80381 63 A38 0.09586 -0.05517 0.00210 0.98315 64 A39 0.01724 -0.02093 0.000001000.00000 65 A40 -0.07433 -0.02338 0.000001000.00000 66 A41 -0.04530 0.02507 0.000001000.00000 67 A42 -0.00088 -0.00078 0.000001000.00000 68 A43 0.03456 0.02432 0.000001000.00000 69 A44 -0.08388 0.00218 0.000001000.00000 70 A45 0.01839 -0.02374 0.000001000.00000 71 A46 0.06739 -0.08843 0.000001000.00000 72 A47 0.01703 0.01299 0.000001000.00000 73 A48 0.01425 0.01357 0.000001000.00000 74 A49 -0.03757 0.03061 0.000001000.00000 75 D1 0.02772 0.08379 0.000001000.00000 76 D2 0.02559 0.07297 0.000001000.00000 77 D3 0.03073 0.05988 0.000001000.00000 78 D4 0.03171 -0.01620 0.000001000.00000 79 D5 0.02958 -0.02702 0.000001000.00000 80 D6 0.03473 -0.04011 0.000001000.00000 81 D7 0.00549 0.02887 0.000001000.00000 82 D8 0.00336 0.01805 0.000001000.00000 83 D9 0.00850 0.00495 0.000001000.00000 84 D10 -0.04942 -0.09728 0.000001000.00000 85 D11 -0.05811 -0.09143 0.000001000.00000 86 D12 -0.04332 0.01034 0.000001000.00000 87 D13 -0.05200 0.01619 0.000001000.00000 88 D14 -0.02627 -0.05587 0.000001000.00000 89 D15 -0.03495 -0.05002 0.000001000.00000 90 D16 -0.09136 0.01331 0.000001000.00000 91 D17 -0.10230 0.02133 0.000001000.00000 92 D18 -0.11207 0.01413 0.000001000.00000 93 D19 -0.08706 0.03093 0.000001000.00000 94 D20 -0.09799 0.03895 0.000001000.00000 95 D21 -0.10777 0.03175 0.000001000.00000 96 D22 -0.11061 0.01243 0.000001000.00000 97 D23 -0.12154 0.02045 0.000001000.00000 98 D24 -0.13131 0.01325 0.000001000.00000 99 D25 -0.00144 0.01195 0.000001000.00000 100 D26 0.00682 -0.01721 0.000001000.00000 101 D27 0.00271 -0.02335 0.000001000.00000 102 D28 0.00340 0.02325 0.000001000.00000 103 D29 0.01165 -0.00590 0.000001000.00000 104 D30 0.00755 -0.01205 0.000001000.00000 105 D31 -0.00221 0.02965 0.000001000.00000 106 D32 0.00605 0.00050 0.000001000.00000 107 D33 0.00194 -0.00564 0.000001000.00000 108 D34 0.03324 -0.09400 0.000001000.00000 109 D35 0.03523 0.00458 0.000001000.00000 110 D36 0.03401 -0.04851 0.000001000.00000 111 D37 0.02122 -0.07180 0.000001000.00000 112 D38 0.02321 0.02678 0.000001000.00000 113 D39 0.02199 -0.02631 0.000001000.00000 114 D40 0.02535 -0.05818 0.000001000.00000 115 D41 0.02734 0.04041 0.000001000.00000 116 D42 0.02612 -0.01268 0.000001000.00000 117 D43 -0.06255 0.09290 0.000001000.00000 118 D44 -0.06756 0.09758 0.000001000.00000 119 D45 -0.05619 -0.00202 0.000001000.00000 120 D46 -0.06120 0.00265 0.000001000.00000 121 D47 -0.06619 0.03254 0.000001000.00000 122 D48 -0.07119 0.03722 0.000001000.00000 123 D49 -0.10202 0.02733 0.000001000.00000 124 D50 -0.09666 0.02901 0.000001000.00000 125 D51 -0.10991 0.01603 0.000001000.00000 126 D52 -0.09554 0.01257 0.000001000.00000 127 D53 -0.09018 0.01425 0.000001000.00000 128 D54 -0.10343 0.00127 0.000001000.00000 129 D55 -0.12021 0.00084 0.000001000.00000 130 D56 -0.11486 0.00252 0.000001000.00000 131 D57 -0.12810 -0.01046 0.000001000.00000 132 D58 0.08450 0.01137 0.000001000.00000 133 D59 0.09306 0.00144 0.000001000.00000 134 D60 0.08951 0.01286 0.000001000.00000 135 D61 0.09807 0.00294 0.000001000.00000 136 D62 0.03893 -0.03748 0.000001000.00000 137 D63 0.01794 -0.04921 0.000001000.00000 138 D64 0.02636 -0.01176 0.000001000.00000 139 D65 0.03447 0.00932 0.000001000.00000 140 D66 0.05768 -0.11226 0.000001000.00000 141 D67 0.05287 0.00308 0.000001000.00000 142 D68 0.06099 0.02417 0.000001000.00000 143 D69 0.08419 -0.09742 0.000001000.00000 144 D70 -0.09437 0.05000 0.000001000.00000 145 D71 -0.11325 0.04421 0.000001000.00000 146 D72 0.07408 -0.00759 0.000001000.00000 147 D73 0.11694 -0.04468 0.000001000.00000 148 D74 0.10440 0.05370 0.000001000.00000 149 D75 0.09794 -0.00019 0.000001000.00000 150 D76 0.14080 -0.03727 0.000001000.00000 151 D77 0.12826 0.06110 0.000001000.00000 152 D78 0.08663 -0.03778 0.000001000.00000 153 D79 0.00667 -0.03947 0.000001000.00000 154 D80 0.00038 0.08423 0.000001000.00000 155 D81 -0.00964 0.02264 0.000001000.00000 156 D82 -0.08960 0.02094 0.000001000.00000 157 D83 -0.09589 0.14465 0.000001000.00000 158 D84 0.01822 -0.07436 0.000001000.00000 159 D85 -0.06174 -0.07605 0.000001000.00000 160 D86 -0.06803 0.04765 0.000001000.00000 RFO step: Lambda0=4.884534686D-09 Lambda=-1.68339472D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06348755 RMS(Int)= 0.00279967 Iteration 2 RMS(Cart)= 0.00342568 RMS(Int)= 0.00072862 Iteration 3 RMS(Cart)= 0.00000815 RMS(Int)= 0.00072859 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80860 0.00354 0.00000 -0.03429 -0.03426 2.77434 R2 2.63323 0.00074 0.00000 -0.00689 -0.00710 2.62614 R3 2.08131 0.00059 0.00000 -0.00162 -0.00162 2.07969 R4 4.07901 0.00027 0.00000 0.03720 0.03676 4.11577 R5 2.87831 -0.00100 0.00000 0.00724 0.00780 2.88611 R6 2.12840 0.00048 0.00000 -0.00474 -0.00474 2.12366 R7 2.11793 0.00057 0.00000 0.00088 0.00088 2.11881 R8 2.81843 0.00009 0.00000 -0.00566 -0.00528 2.81315 R9 2.12597 0.00007 0.00000 0.00132 0.00132 2.12729 R10 2.12359 -0.00024 0.00000 0.00006 0.00006 2.12366 R11 2.63587 -0.00154 0.00000 0.00459 0.00439 2.64025 R12 2.08407 -0.00040 0.00000 0.00148 0.00148 2.08554 R13 4.09134 0.00024 0.00000 -0.02900 -0.02862 4.06271 R14 2.64174 -0.00091 0.00000 0.00694 0.00651 2.64825 R15 2.08132 -0.00043 0.00000 0.00182 0.00182 2.08314 R16 2.07951 -0.00006 0.00000 0.00187 0.00187 2.08138 R17 2.66228 -0.00018 0.00000 0.00251 0.00272 2.66499 R18 2.81319 0.00027 0.00000 -0.00605 -0.00619 2.80700 R19 2.30539 0.00159 0.00000 -0.00378 -0.00378 2.30162 R20 2.66338 -0.00019 0.00000 -0.00109 -0.00080 2.66258 R21 2.81323 0.00041 0.00000 0.00372 0.00368 2.81690 R22 2.30473 0.00188 0.00000 -0.00422 -0.00422 2.30051 R23 2.66574 -0.00154 0.00000 0.00251 0.00211 2.66784 R24 2.06590 -0.00019 0.00000 0.00176 0.00176 2.06766 R25 2.06564 -0.00022 0.00000 -0.00077 -0.00077 2.06487 A1 2.07043 -0.00017 0.00000 0.02604 0.02508 2.09551 A2 2.03523 0.00013 0.00000 0.00206 0.00269 2.03792 A3 1.69403 -0.00001 0.00000 -0.06205 -0.06303 1.63101 A4 2.10405 0.00004 0.00000 -0.01218 -0.01270 2.09135 A5 1.68532 -0.00024 0.00000 0.01327 0.01426 1.69958 A6 1.69191 0.00025 0.00000 0.00798 0.00850 1.70041 A7 1.97906 -0.00082 0.00000 0.00897 0.00539 1.98445 A8 1.86347 0.00045 0.00000 0.01123 0.01173 1.87520 A9 1.92823 0.00062 0.00000 -0.01547 -0.01403 1.91420 A10 1.90337 -0.00012 0.00000 0.01018 0.01140 1.91477 A11 1.92271 0.00004 0.00000 -0.01197 -0.01134 1.91137 A12 1.86225 -0.00013 0.00000 -0.00237 -0.00278 1.85948 A13 1.97655 0.00033 0.00000 0.01415 0.01119 1.98774 A14 1.90866 -0.00018 0.00000 -0.00158 -0.00080 1.90786 A15 1.91431 -0.00005 0.00000 -0.00172 -0.00065 1.91365 A16 1.89135 -0.00011 0.00000 -0.00933 -0.00811 1.88325 A17 1.91853 -0.00018 0.00000 -0.01221 -0.01165 1.90689 A18 1.85000 0.00016 0.00000 0.01046 0.00996 1.85996 A19 2.10942 0.00047 0.00000 -0.01234 -0.01294 2.09648 A20 2.02885 -0.00044 0.00000 -0.00203 -0.00113 2.02772 A21 1.62458 0.00051 0.00000 0.03015 0.02904 1.65362 A22 2.08736 -0.00013 0.00000 0.01090 0.01062 2.09798 A23 1.68045 -0.00019 0.00000 -0.01321 -0.01248 1.66797 A24 1.72460 -0.00003 0.00000 -0.00735 -0.00700 1.71760 A25 2.06874 0.00054 0.00000 -0.00918 -0.00974 2.05899 A26 2.10116 -0.00013 0.00000 0.00574 0.00606 2.10723 A27 2.09897 -0.00039 0.00000 0.00274 0.00295 2.10192 A28 2.05679 -0.00036 0.00000 0.01327 0.01266 2.06945 A29 2.10996 0.00043 0.00000 -0.00810 -0.00791 2.10204 A30 2.10431 -0.00008 0.00000 -0.00767 -0.00740 2.09691 A31 1.90241 0.00028 0.00000 -0.00377 -0.00587 1.89654 A32 2.02864 -0.00012 0.00000 -0.00009 0.00076 2.02940 A33 2.35213 -0.00016 0.00000 0.00380 0.00465 2.35678 A34 1.88610 -0.00063 0.00000 0.00274 0.00028 1.88638 A35 1.90133 0.00033 0.00000 -0.00133 -0.00341 1.89792 A36 2.02759 -0.00008 0.00000 0.00134 0.00200 2.02959 A37 2.35425 -0.00025 0.00000 0.00023 0.00091 2.35516 A38 1.76589 0.00020 0.00000 0.03089 0.03181 1.79770 A39 1.86240 0.00005 0.00000 0.01497 0.01413 1.87652 A40 1.55367 -0.00012 0.00000 0.00142 0.00177 1.55544 A41 1.86797 -0.00008 0.00000 -0.00457 -0.00534 1.86263 A42 2.09903 -0.00009 0.00000 -0.00551 -0.00559 2.09344 A43 2.19979 0.00012 0.00000 -0.01289 -0.01336 2.18643 A44 1.72801 -0.00022 0.00000 -0.01070 -0.00979 1.71822 A45 1.89145 0.00007 0.00000 -0.01475 -0.01587 1.87558 A46 1.53985 0.00020 0.00000 0.00848 0.00872 1.54857 A47 1.86680 0.00010 0.00000 0.00587 0.00554 1.87234 A48 2.11000 -0.00010 0.00000 0.01287 0.01337 2.12337 A49 2.20087 -0.00005 0.00000 -0.01070 -0.01100 2.18986 D1 -0.71127 0.00048 0.00000 0.11957 0.11953 -0.59174 D2 1.38527 0.00014 0.00000 0.14519 0.14527 1.53054 D3 -2.87941 0.00055 0.00000 0.14071 0.14123 -2.73819 D4 2.82999 0.00046 0.00000 0.08138 0.08081 2.91080 D5 -1.35665 0.00012 0.00000 0.10700 0.10655 -1.25011 D6 0.66185 0.00053 0.00000 0.10253 0.10250 0.76435 D7 1.05966 0.00015 0.00000 0.10507 0.10401 1.16366 D8 -3.12699 -0.00019 0.00000 0.13068 0.12975 -2.99724 D9 -1.10849 0.00022 0.00000 0.12621 0.12570 -0.98278 D10 0.61403 -0.00014 0.00000 -0.02848 -0.02904 0.58499 D11 -2.69338 -0.00018 0.00000 -0.04615 -0.04680 -2.74018 D12 -2.94343 -0.00010 0.00000 0.01507 0.01484 -2.92859 D13 0.03235 -0.00014 0.00000 -0.00260 -0.00292 0.02943 D14 -1.16196 0.00005 0.00000 0.02991 0.03057 -1.13139 D15 1.81382 0.00001 0.00000 0.01224 0.01281 1.82663 D16 -3.06751 -0.00016 0.00000 -0.07564 -0.07412 3.14155 D17 -1.12431 -0.00012 0.00000 -0.07811 -0.07667 -1.20098 D18 1.10364 -0.00008 0.00000 -0.08947 -0.08849 1.01515 D19 -0.97289 -0.00039 0.00000 -0.05877 -0.05825 -1.03114 D20 0.97031 -0.00035 0.00000 -0.06124 -0.06081 0.90951 D21 -3.08493 -0.00031 0.00000 -0.07260 -0.07262 3.12564 D22 1.15588 -0.00034 0.00000 -0.06676 -0.06628 1.08960 D23 3.09908 -0.00030 0.00000 -0.06923 -0.06883 3.03024 D24 -0.95616 -0.00026 0.00000 -0.08059 -0.08064 -1.03681 D25 0.19709 -0.00045 0.00000 -0.13970 -0.14032 0.05677 D26 2.30821 -0.00049 0.00000 -0.14330 -0.14377 2.16444 D27 -1.95315 -0.00042 0.00000 -0.13259 -0.13261 -2.08576 D28 -1.87663 -0.00041 0.00000 -0.16648 -0.16672 -2.04335 D29 0.23449 -0.00045 0.00000 -0.17008 -0.17018 0.06432 D30 2.25632 -0.00038 0.00000 -0.15936 -0.15901 2.09731 D31 2.36823 -0.00020 0.00000 -0.16273 -0.16346 2.20477 D32 -1.80383 -0.00024 0.00000 -0.16633 -0.16692 -1.97075 D33 0.21799 -0.00017 0.00000 -0.15561 -0.15575 0.06224 D34 0.40912 0.00043 0.00000 0.09171 0.09154 0.50066 D35 -3.09191 0.00011 0.00000 0.08367 0.08375 -3.00816 D36 -1.32221 0.00027 0.00000 0.09057 0.09066 -1.23155 D37 -1.71175 0.00051 0.00000 0.09108 0.09104 -1.62071 D38 1.07041 0.00019 0.00000 0.08304 0.08324 1.15365 D39 2.84011 0.00035 0.00000 0.08994 0.09015 2.93026 D40 2.55702 0.00048 0.00000 0.09041 0.08986 2.64688 D41 -0.94401 0.00016 0.00000 0.08237 0.08207 -0.86194 D42 0.82569 0.00031 0.00000 0.08927 0.08898 0.91468 D43 -0.55470 -0.00049 0.00000 -0.00019 0.00003 -0.55467 D44 2.76739 -0.00057 0.00000 0.00393 0.00423 2.77162 D45 2.95820 -0.00010 0.00000 0.01094 0.01078 2.96897 D46 -0.00290 -0.00018 0.00000 0.01506 0.01498 0.01208 D47 1.14525 0.00008 0.00000 0.02491 0.02413 1.16938 D48 -1.81585 0.00000 0.00000 0.02904 0.02834 -1.78751 D49 3.02864 0.00025 0.00000 -0.05288 -0.05416 2.97448 D50 1.07781 0.00024 0.00000 -0.06527 -0.06663 1.01118 D51 -1.14805 0.00015 0.00000 -0.05520 -0.05605 -1.20410 D52 0.90779 -0.00029 0.00000 -0.04353 -0.04396 0.86383 D53 -1.04304 -0.00030 0.00000 -0.05592 -0.05644 -1.09947 D54 3.01429 -0.00039 0.00000 -0.04584 -0.04585 2.96844 D55 -1.20972 -0.00010 0.00000 -0.04990 -0.05043 -1.26015 D56 3.12264 -0.00011 0.00000 -0.06229 -0.06290 3.05974 D57 0.89678 -0.00020 0.00000 -0.05222 -0.05231 0.84447 D58 0.02901 -0.00003 0.00000 -0.02359 -0.02384 0.00517 D59 -2.94733 -0.00004 0.00000 -0.00593 -0.00608 -2.95341 D60 2.99034 0.00008 0.00000 -0.02738 -0.02769 2.96265 D61 0.01400 0.00007 0.00000 -0.00972 -0.00993 0.00407 D62 -0.00244 0.00010 0.00000 -0.11383 -0.11392 -0.11636 D63 3.13747 0.00034 0.00000 -0.13975 -0.13999 2.99748 D64 1.95392 0.00009 0.00000 0.04857 0.04758 2.00150 D65 -0.00882 0.00006 0.00000 0.06709 0.06706 0.05825 D66 -2.70010 0.00017 0.00000 0.05456 0.05442 -2.64568 D67 -1.18556 -0.00021 0.00000 0.08133 0.08067 -1.10489 D68 3.13489 -0.00024 0.00000 0.09985 0.10015 -3.04814 D69 0.44361 -0.00013 0.00000 0.08732 0.08751 0.53112 D70 0.01233 -0.00023 0.00000 0.11645 0.11665 0.12898 D71 -3.13503 -0.00014 0.00000 0.15172 0.15200 -2.98303 D72 -1.96446 0.00015 0.00000 -0.10173 -0.10110 -2.06557 D73 -0.01789 0.00026 0.00000 -0.07425 -0.07419 -0.09208 D74 2.65268 0.00020 0.00000 -0.12071 -0.12093 2.53175 D75 1.18443 0.00004 0.00000 -0.14642 -0.14588 1.03855 D76 3.13100 0.00015 0.00000 -0.11894 -0.11897 3.01204 D77 -0.48160 0.00009 0.00000 -0.16540 -0.16571 -0.64732 D78 0.04698 0.00019 0.00000 0.05903 0.05904 0.10602 D79 1.89508 0.00001 0.00000 0.04339 0.04384 1.93892 D80 -1.72704 -0.00012 0.00000 0.06497 0.06547 -1.66157 D81 -1.83229 -0.00003 0.00000 0.01994 0.01940 -1.81289 D82 0.01581 -0.00020 0.00000 0.00430 0.00419 0.02001 D83 2.67687 -0.00033 0.00000 0.02589 0.02583 2.70270 D84 1.81533 0.00012 0.00000 0.06709 0.06645 1.88178 D85 -2.61976 -0.00006 0.00000 0.05145 0.05125 -2.56851 D86 0.04130 -0.00019 0.00000 0.07303 0.07288 0.11419 Item Value Threshold Converged? Maximum Force 0.003544 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.286299 0.001800 NO RMS Displacement 0.063662 0.001200 NO Predicted change in Energy=-1.050183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.600213 -0.488791 -1.430879 2 6 0 -3.338072 -1.223656 -1.580348 3 6 0 -2.100073 -0.389343 -1.258144 4 6 0 -2.407946 0.986470 -0.780177 5 6 0 -3.602389 1.242171 -0.101954 6 6 0 -4.728375 0.481216 -0.444013 7 1 0 -1.499870 -0.907131 -0.458841 8 1 0 -3.383641 -2.114006 -0.896164 9 1 0 -3.257073 -1.626551 -2.623545 10 1 0 -5.499812 -0.956817 -1.858459 11 1 0 -1.545672 1.664928 -0.661177 12 1 0 -3.702687 2.126407 0.548616 13 1 0 -5.723399 0.765371 -0.066785 14 1 0 -1.439635 -0.327434 -2.165278 15 6 0 -5.406362 1.671624 -3.038087 16 8 0 -5.061707 2.993677 -2.688508 17 6 0 -3.690207 3.017488 -2.366584 18 6 0 -3.098866 1.688233 -2.691251 19 6 0 -4.166696 0.854906 -3.089219 20 1 0 -2.073212 1.623758 -3.066835 21 1 0 -4.081076 -0.017374 -3.741716 22 8 0 -6.593243 1.447149 -3.194168 23 8 0 -3.268932 4.049904 -1.878068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468117 0.000000 3 C 2.508072 1.527264 0.000000 4 C 2.721368 2.527858 1.488657 0.000000 5 C 2.399567 2.887181 2.501112 1.397163 0.000000 6 C 1.389691 2.476043 2.885940 2.398474 1.401393 7 H 3.275972 2.176454 1.125714 2.124519 3.027780 8 H 2.099354 1.123792 2.180147 3.252443 3.455798 9 H 2.126258 1.121225 2.175697 3.308611 3.835001 10 H 1.100524 2.195830 3.498662 3.807716 3.394271 11 H 3.815910 3.521574 2.209922 1.103622 2.172910 12 H 3.400472 3.986019 3.487369 2.177498 1.102349 13 H 2.166846 3.454981 3.985122 3.398536 2.174226 14 H 3.248789 2.179316 1.123790 2.140672 3.376162 15 C 2.810763 3.845188 4.283378 3.815507 3.472697 16 O 3.731246 4.688799 4.718267 3.835760 3.447847 17 C 3.741344 4.327756 3.919651 2.878527 2.878892 18 C 2.929507 3.125767 2.714351 2.149894 2.675250 19 C 2.177969 2.698838 3.028518 2.905544 3.064664 20 H 3.677628 3.452140 2.706410 2.397287 3.357753 21 H 2.414892 2.584314 3.198572 3.546517 3.881168 22 O 3.290778 4.509296 5.225846 4.853482 4.306856 23 O 4.751004 5.282409 4.632219 3.366198 3.339033 6 7 8 9 10 6 C 0.000000 7 H 3.514394 0.000000 8 H 2.957689 2.279560 0.000000 9 H 3.370129 2.879457 1.799299 0.000000 10 H 2.159563 4.238034 2.596782 2.462474 0.000000 11 H 3.402636 2.580411 4.208763 4.196858 4.893083 12 H 2.178073 3.881974 4.491133 4.934153 4.304642 13 H 1.101417 4.559514 3.801730 4.282649 2.495200 14 H 3.799010 1.803221 2.929446 2.280526 4.120109 15 C 2.933591 5.344451 4.796897 3.958439 2.882526 16 O 3.385459 5.733620 5.667171 4.960588 4.060459 17 C 3.347649 4.882591 5.346808 4.671267 4.396359 18 C 3.026924 3.778406 4.214315 3.319248 3.668021 19 C 2.729879 4.139519 3.773208 2.683634 2.564042 20 H 3.903138 3.679096 4.516626 3.487483 4.456582 21 H 3.397415 4.269843 3.602700 2.125732 2.538114 22 O 3.460363 6.242363 5.316407 4.572009 2.959521 23 O 4.113639 5.451237 6.242682 5.725209 5.481284 11 12 13 14 15 11 H 0.000000 12 H 2.515805 0.000000 13 H 4.314616 2.512850 0.000000 14 H 2.498613 4.302087 4.893724 0.000000 15 C 4.533726 3.996720 3.122570 4.526913 0.000000 16 O 4.270615 3.616361 3.503801 4.941958 1.410254 17 C 3.055629 3.048372 3.807228 4.036595 2.281984 18 C 2.556199 3.324655 3.824614 2.663194 2.333475 19 C 3.663508 3.881476 3.400948 3.112628 1.485400 20 H 2.463165 3.997415 4.802186 2.240842 3.333617 21 H 4.329912 4.811021 4.100614 3.091683 2.259245 22 O 5.651677 4.777566 3.316922 5.546840 1.217965 23 O 3.184111 3.126784 4.482557 4.752884 3.401539 16 17 18 19 20 16 O 0.000000 17 C 1.408976 0.000000 18 C 2.357316 1.490642 0.000000 19 C 2.352861 2.329379 1.411763 0.000000 20 H 3.309216 2.246666 1.094160 2.230316 0.000000 21 H 3.337262 3.354722 2.230989 1.092683 2.679608 22 O 2.234512 3.402716 3.538604 2.499979 4.525271 23 O 2.233041 1.217375 2.503533 3.532829 2.954505 21 22 23 21 H 0.000000 22 O 2.958989 0.000000 23 O 4.547034 4.422386 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 -1.261508 1.331970 0.406989 2 6 0 -2.366176 0.851830 -0.432381 3 6 0 -2.399692 -0.666546 -0.593459 4 6 0 -1.354350 -1.379227 0.191044 5 6 0 -0.871288 -0.826546 1.379849 6 6 0 -0.823062 0.570182 1.483412 7 1 0 -3.403951 -1.053830 -0.263748 8 1 0 -3.324169 1.204310 0.037636 9 1 0 -2.309900 1.334493 -1.442833 10 1 0 -1.050578 2.411717 0.378560 11 1 0 -1.258518 -2.462512 0.003184 12 1 0 -0.380448 -1.459841 2.136941 13 1 0 -0.289647 1.044524 2.322214 14 1 0 -2.294200 -0.933619 -1.679943 15 6 0 1.463242 1.153788 -0.259623 16 8 0 2.216962 0.017374 0.099942 17 6 0 1.478070 -1.128146 -0.256480 18 6 0 0.278692 -0.702211 -1.032422 19 6 0 0.264851 0.709394 -1.016449 20 1 0 -0.094856 -1.328566 -1.848097 21 1 0 -0.208979 1.347363 -1.766407 22 8 0 1.892064 2.228031 0.121890 23 8 0 1.911297 -2.194274 0.140620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2595351 0.8633882 0.6546214 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0984620952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 -0.015205 0.000735 0.008002 Ang= -1.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494109177774E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012064169 0.008315235 0.001295337 2 6 0.015511898 -0.006035113 -0.001808251 3 6 0.000715558 -0.002400232 -0.000851141 4 6 -0.005721479 0.002385185 0.002374395 5 6 0.000981283 -0.002529688 -0.003144975 6 6 0.000631315 0.006012610 0.002910253 7 1 -0.000655350 -0.000090409 -0.000081782 8 1 0.001636680 -0.001498981 0.001422774 9 1 0.001545202 -0.002336798 -0.001135444 10 1 -0.001956250 -0.000964927 -0.000405174 11 1 -0.001149866 -0.000406002 0.000189011 12 1 0.000281885 -0.001679951 -0.000300591 13 1 0.000527671 -0.000088329 0.000544147 14 1 0.000193263 -0.001008875 0.000441429 15 6 0.005756853 0.001250087 0.001433988 16 8 -0.002015057 0.000454359 0.004197989 17 6 -0.002731972 -0.005677012 -0.001729725 18 6 -0.001358996 -0.001592174 -0.004426774 19 6 0.003405278 0.001474148 0.001042388 20 1 0.000422765 -0.000505047 0.001811833 21 1 -0.001456898 0.000933458 -0.000710603 22 8 -0.005258874 -0.000338236 -0.003054769 23 8 0.002759262 0.006326691 -0.000014315 ------------------------------------------------------------------- Cartesian Forces: Max 0.015511898 RMS 0.003550743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018196956 RMS 0.001938271 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 32 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 --- -0.10327 0.00026 0.00349 0.00793 0.01277 Eigenvalues --- 0.01748 0.01873 0.02077 0.02192 0.02503 Eigenvalues --- 0.03261 0.03395 0.03457 0.03583 0.04095 Eigenvalues --- 0.04130 0.04851 0.04954 0.05393 0.06891 Eigenvalues --- 0.07261 0.07270 0.07475 0.07758 0.08607 Eigenvalues --- 0.08788 0.09208 0.09373 0.10051 0.10881 Eigenvalues --- 0.11536 0.12894 0.13812 0.15043 0.15734 Eigenvalues --- 0.16010 0.20613 0.21826 0.24472 0.24986 Eigenvalues --- 0.27191 0.27847 0.28837 0.31336 0.33785 Eigenvalues --- 0.36384 0.37004 0.37201 0.37230 0.37231 Eigenvalues --- 0.37240 0.37252 0.37256 0.37273 0.37418 Eigenvalues --- 0.38203 0.38396 0.40091 0.47541 0.51009 Eigenvalues --- 0.59265 0.80381 0.983891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 R23 R2 D83 1 0.59582 0.59197 -0.14733 -0.14410 0.14357 R11 R14 D66 D69 D10 1 -0.13598 0.12578 -0.11177 -0.09886 -0.09774 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03170 -0.05199 -0.00048 -0.10327 2 R2 0.15570 -0.14410 -0.00060 0.00026 3 R3 -0.00073 -0.00571 0.00100 0.00349 4 R4 -0.50017 0.59582 -0.00361 0.00793 5 R5 -0.00176 -0.00562 -0.00085 0.01277 6 R6 -0.00129 0.00067 -0.00023 0.01748 7 R7 -0.00123 0.00019 -0.00059 0.01873 8 R8 0.03914 -0.02721 -0.00044 0.02077 9 R9 -0.00134 -0.00129 0.00058 0.02192 10 R10 -0.00129 0.00617 0.00044 0.02503 11 R11 0.07399 -0.13598 -0.00018 0.03261 12 R12 -0.00081 -0.00090 0.00015 0.03395 13 R13 -0.45442 0.59197 0.00023 0.03457 14 R14 -0.11543 0.12578 -0.00003 0.03583 15 R15 -0.00078 0.00106 0.00035 0.04095 16 R16 -0.00075 -0.00152 0.00114 0.04130 17 R17 0.00053 -0.00539 -0.00073 0.04851 18 R18 -0.01413 -0.00371 -0.00051 0.04954 19 R19 0.00097 -0.00513 0.00021 0.05393 20 R20 0.02216 -0.01083 -0.00064 0.06891 21 R21 0.01139 -0.00844 -0.00015 0.07261 22 R22 0.00099 -0.00635 -0.00182 0.07270 23 R23 0.12586 -0.14733 -0.00047 0.07475 24 R24 -0.00058 -0.00628 -0.00117 0.07758 25 R25 -0.00054 -0.01163 0.00028 0.08607 26 A1 0.00946 0.02654 0.00050 0.08788 27 A2 0.01713 0.00941 -0.00076 0.09208 28 A3 -0.01436 -0.01776 -0.00043 0.09373 29 A4 -0.02704 -0.00190 -0.00079 0.10051 30 A5 -0.01308 -0.04251 -0.00010 0.10881 31 A6 0.03026 -0.03261 0.00082 0.11536 32 A7 -0.03295 0.01496 -0.00115 0.12894 33 A8 0.00718 -0.01202 -0.00068 0.13812 34 A9 0.01262 -0.00044 0.00119 0.15043 35 A10 0.01181 -0.00953 -0.00026 0.15734 36 A11 0.00706 0.01032 -0.00002 0.16010 37 A12 -0.00401 -0.00506 -0.00110 0.20613 38 A13 0.02596 0.01220 0.00042 0.21826 39 A14 0.00162 -0.01140 0.00025 0.24472 40 A15 -0.01696 0.01426 -0.00021 0.24986 41 A16 -0.00706 -0.02224 0.00576 0.27191 42 A17 -0.00868 0.01217 0.00063 0.27847 43 A18 0.00407 -0.00687 0.01098 0.28837 44 A19 -0.00583 0.02416 0.00202 0.31336 45 A20 -0.01867 -0.01164 0.01140 0.33785 46 A21 -0.00303 -0.04735 0.00344 0.36384 47 A22 0.02258 0.02027 0.00005 0.37004 48 A23 0.00244 -0.01721 0.00034 0.37201 49 A24 0.00517 -0.02444 -0.00003 0.37230 50 A25 -0.03831 -0.00007 0.00021 0.37231 51 A26 0.01933 0.02911 -0.00047 0.37240 52 A27 0.01969 -0.02922 -0.00009 0.37252 53 A28 0.03449 0.01724 0.00018 0.37256 54 A29 -0.01694 0.01232 -0.00034 0.37273 55 A30 -0.01845 -0.02809 0.00438 0.37418 56 A31 -0.00398 -0.00624 -0.00232 0.38203 57 A32 0.00392 -0.00324 0.00022 0.38396 58 A33 -0.00066 0.00914 -0.01066 0.40091 59 A34 0.01945 -0.02426 0.00631 0.47541 60 A35 0.02329 -0.01327 0.00553 0.51009 61 A36 -0.00946 0.00250 -0.00155 0.59265 62 A37 -0.01315 0.01096 0.00095 0.80381 63 A38 0.09885 -0.05663 0.00758 0.98389 64 A39 0.01458 -0.01946 0.000001000.00000 65 A40 -0.07292 -0.02334 0.000001000.00000 66 A41 -0.04568 0.02583 0.000001000.00000 67 A42 -0.00238 0.00227 0.000001000.00000 68 A43 0.03416 0.02516 0.000001000.00000 69 A44 -0.08419 0.00444 0.000001000.00000 70 A45 0.01685 -0.02380 0.000001000.00000 71 A46 0.07221 -0.09086 0.000001000.00000 72 A47 0.01859 0.01100 0.000001000.00000 73 A48 0.01336 0.01337 0.000001000.00000 74 A49 -0.03931 0.03089 0.000001000.00000 75 D1 0.02222 0.08221 0.000001000.00000 76 D2 0.02121 0.07120 0.000001000.00000 77 D3 0.02692 0.05845 0.000001000.00000 78 D4 0.02920 -0.01831 0.000001000.00000 79 D5 0.02818 -0.02932 0.000001000.00000 80 D6 0.03389 -0.04207 0.000001000.00000 81 D7 -0.00008 0.02640 0.000001000.00000 82 D8 -0.00109 0.01540 0.000001000.00000 83 D9 0.00462 0.00264 0.000001000.00000 84 D10 -0.04828 -0.09774 0.000001000.00000 85 D11 -0.05565 -0.09175 0.000001000.00000 86 D12 -0.04606 0.00844 0.000001000.00000 87 D13 -0.05344 0.01443 0.000001000.00000 88 D14 -0.02553 -0.05691 0.000001000.00000 89 D15 -0.03291 -0.05092 0.000001000.00000 90 D16 -0.08931 0.01275 0.000001000.00000 91 D17 -0.09764 0.01976 0.000001000.00000 92 D18 -0.10891 0.01354 0.000001000.00000 93 D19 -0.08429 0.03019 0.000001000.00000 94 D20 -0.09263 0.03719 0.000001000.00000 95 D21 -0.10390 0.03098 0.000001000.00000 96 D22 -0.10830 0.01079 0.000001000.00000 97 D23 -0.11663 0.01779 0.000001000.00000 98 D24 -0.12790 0.01157 0.000001000.00000 99 D25 0.00149 0.01336 0.000001000.00000 100 D26 0.01103 -0.01525 0.000001000.00000 101 D27 0.00721 -0.02194 0.000001000.00000 102 D28 0.00593 0.02556 0.000001000.00000 103 D29 0.01548 -0.00305 0.000001000.00000 104 D30 0.01165 -0.00974 0.000001000.00000 105 D31 -0.00011 0.03118 0.000001000.00000 106 D32 0.00944 0.00257 0.000001000.00000 107 D33 0.00561 -0.00412 0.000001000.00000 108 D34 0.03620 -0.09701 0.000001000.00000 109 D35 0.03544 0.00168 0.000001000.00000 110 D36 0.03621 -0.05272 0.000001000.00000 111 D37 0.02231 -0.07447 0.000001000.00000 112 D38 0.02155 0.02421 0.000001000.00000 113 D39 0.02232 -0.03018 0.000001000.00000 114 D40 0.02587 -0.06070 0.000001000.00000 115 D41 0.02511 0.03799 0.000001000.00000 116 D42 0.02588 -0.01641 0.000001000.00000 117 D43 -0.06481 0.09333 0.000001000.00000 118 D44 -0.07109 0.09762 0.000001000.00000 119 D45 -0.05504 -0.00271 0.000001000.00000 120 D46 -0.06133 0.00159 0.000001000.00000 121 D47 -0.06798 0.03205 0.000001000.00000 122 D48 -0.07427 0.03635 0.000001000.00000 123 D49 -0.09557 0.02347 0.000001000.00000 124 D50 -0.09338 0.02682 0.000001000.00000 125 D51 -0.10520 0.01305 0.000001000.00000 126 D52 -0.08953 0.00932 0.000001000.00000 127 D53 -0.08734 0.01266 0.000001000.00000 128 D54 -0.09916 -0.00110 0.000001000.00000 129 D55 -0.11446 -0.00253 0.000001000.00000 130 D56 -0.11227 0.00081 0.000001000.00000 131 D57 -0.12409 -0.01295 0.000001000.00000 132 D58 0.08626 0.00929 0.000001000.00000 133 D59 0.09347 -0.00104 0.000001000.00000 134 D60 0.09251 0.01143 0.000001000.00000 135 D61 0.09972 0.00110 0.000001000.00000 136 D62 0.03909 -0.03845 0.000001000.00000 137 D63 0.01767 -0.04832 0.000001000.00000 138 D64 0.02559 -0.00897 0.000001000.00000 139 D65 0.03510 0.01200 0.000001000.00000 140 D66 0.06121 -0.11177 0.000001000.00000 141 D67 0.05269 0.00394 0.000001000.00000 142 D68 0.06219 0.02491 0.000001000.00000 143 D69 0.08830 -0.09886 0.000001000.00000 144 D70 -0.09344 0.04956 0.000001000.00000 145 D71 -0.11247 0.04386 0.000001000.00000 146 D72 0.07802 -0.00930 0.000001000.00000 147 D73 0.11891 -0.04520 0.000001000.00000 148 D74 0.10570 0.05219 0.000001000.00000 149 D75 0.10244 -0.00244 0.000001000.00000 150 D76 0.14333 -0.03833 0.000001000.00000 151 D77 0.13012 0.05906 0.000001000.00000 152 D78 0.08708 -0.04137 0.000001000.00000 153 D79 0.00688 -0.04155 0.000001000.00000 154 D80 -0.00278 0.08234 0.000001000.00000 155 D81 -0.01112 0.01985 0.000001000.00000 156 D82 -0.09132 0.01968 0.000001000.00000 157 D83 -0.10098 0.14357 0.000001000.00000 158 D84 0.01896 -0.07552 0.000001000.00000 159 D85 -0.06124 -0.07569 0.000001000.00000 160 D86 -0.07090 0.04820 0.000001000.00000 RFO step: Lambda0=2.217914071D-06 Lambda=-3.20705374D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03274735 RMS(Int)= 0.00100441 Iteration 2 RMS(Cart)= 0.00134458 RMS(Int)= 0.00022366 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00022365 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77434 0.01820 0.00000 0.04618 0.04621 2.82055 R2 2.62614 0.00274 0.00000 0.00567 0.00566 2.63180 R3 2.07969 0.00217 0.00000 0.00396 0.00396 2.08365 R4 4.11577 0.00150 0.00000 -0.00879 -0.00885 4.10691 R5 2.88611 -0.00363 0.00000 -0.00737 -0.00720 2.87891 R6 2.12366 0.00199 0.00000 0.00478 0.00478 2.12844 R7 2.11881 0.00201 0.00000 0.00291 0.00291 2.12172 R8 2.81315 0.00349 0.00000 0.00334 0.00344 2.81659 R9 2.12729 -0.00037 0.00000 0.00046 0.00046 2.12775 R10 2.12366 -0.00030 0.00000 -0.00186 -0.00186 2.12180 R11 2.64025 -0.00362 0.00000 -0.00990 -0.00996 2.63030 R12 2.08554 -0.00113 0.00000 -0.00249 -0.00249 2.08305 R13 4.06271 0.00095 0.00000 0.01983 0.01984 4.08255 R14 2.64825 -0.00406 0.00000 -0.00828 -0.00834 2.63991 R15 2.08314 -0.00155 0.00000 -0.00321 -0.00321 2.07993 R16 2.08138 -0.00031 0.00000 -0.00149 -0.00149 2.07989 R17 2.66499 -0.00002 0.00000 -0.00168 -0.00172 2.66327 R18 2.80700 0.00122 0.00000 0.00497 0.00495 2.81195 R19 2.30162 0.00558 0.00000 0.00560 0.00560 2.30722 R20 2.66258 0.00002 0.00000 -0.00010 -0.00010 2.66248 R21 2.81690 0.00145 0.00000 0.00023 0.00027 2.81717 R22 2.30051 0.00631 0.00000 0.00668 0.00668 2.30719 R23 2.66784 -0.00233 0.00000 -0.00720 -0.00727 2.66057 R24 2.06766 -0.00020 0.00000 -0.00177 -0.00177 2.06590 R25 2.06487 -0.00043 0.00000 -0.00007 -0.00007 2.06480 A1 2.09551 -0.00079 0.00000 -0.00717 -0.00718 2.08833 A2 2.03792 0.00045 0.00000 -0.00248 -0.00250 2.03541 A3 1.63101 0.00127 0.00000 0.01882 0.01863 1.64963 A4 2.09135 0.00023 0.00000 0.00334 0.00322 2.09457 A5 1.69958 -0.00126 0.00000 -0.00363 -0.00359 1.69599 A6 1.70041 0.00033 0.00000 0.00236 0.00254 1.70295 A7 1.98445 -0.00348 0.00000 -0.00577 -0.00587 1.97858 A8 1.87520 0.00188 0.00000 0.00123 0.00118 1.87638 A9 1.91420 0.00242 0.00000 0.00958 0.00961 1.92381 A10 1.91477 -0.00007 0.00000 -0.00871 -0.00865 1.90612 A11 1.91137 0.00037 0.00000 0.00575 0.00573 1.91709 A12 1.85948 -0.00095 0.00000 -0.00205 -0.00206 1.85742 A13 1.98774 0.00086 0.00000 -0.00294 -0.00294 1.98480 A14 1.90786 -0.00045 0.00000 -0.00313 -0.00314 1.90472 A15 1.91365 -0.00065 0.00000 0.00392 0.00387 1.91752 A16 1.88325 -0.00040 0.00000 -0.00527 -0.00529 1.87796 A17 1.90689 0.00056 0.00000 0.00932 0.00930 1.91619 A18 1.85996 0.00003 0.00000 -0.00204 -0.00202 1.85794 A19 2.09648 0.00179 0.00000 0.00522 0.00521 2.10169 A20 2.02772 -0.00151 0.00000 -0.00247 -0.00243 2.02529 A21 1.65362 0.00224 0.00000 -0.00055 -0.00072 1.65291 A22 2.09798 -0.00054 0.00000 -0.00473 -0.00477 2.09321 A23 1.66797 -0.00127 0.00000 0.00788 0.00785 1.67582 A24 1.71760 -0.00014 0.00000 -0.00201 -0.00186 1.71574 A25 2.05899 0.00255 0.00000 0.00662 0.00660 2.06560 A26 2.10723 -0.00110 0.00000 -0.00269 -0.00268 2.10454 A27 2.10192 -0.00141 0.00000 -0.00282 -0.00284 2.09908 A28 2.06945 -0.00133 0.00000 -0.00637 -0.00635 2.06310 A29 2.10204 0.00113 0.00000 0.00575 0.00571 2.10775 A30 2.09691 0.00024 0.00000 0.00264 0.00259 2.09950 A31 1.89654 0.00085 0.00000 0.00676 0.00555 1.90209 A32 2.02940 -0.00064 0.00000 -0.00187 -0.00153 2.02787 A33 2.35678 -0.00021 0.00000 -0.00389 -0.00356 2.35322 A34 1.88638 -0.00143 0.00000 -0.00082 -0.00235 1.88403 A35 1.89792 0.00101 0.00000 0.00570 0.00466 1.90258 A36 2.02959 -0.00060 0.00000 -0.00226 -0.00190 2.02768 A37 2.35516 -0.00040 0.00000 -0.00261 -0.00226 2.35290 A38 1.79770 0.00004 0.00000 -0.02999 -0.02955 1.76815 A39 1.87652 0.00025 0.00000 -0.00098 -0.00135 1.87517 A40 1.55544 -0.00039 0.00000 -0.00448 -0.00438 1.55106 A41 1.86263 -0.00034 0.00000 0.00318 0.00263 1.86526 A42 2.09344 -0.00018 0.00000 0.00423 0.00402 2.09747 A43 2.18643 0.00061 0.00000 0.01141 0.01144 2.19787 A44 1.71822 0.00000 0.00000 0.01044 0.01076 1.72898 A45 1.87558 -0.00026 0.00000 0.00298 0.00264 1.87822 A46 1.54857 0.00061 0.00000 -0.00454 -0.00441 1.54416 A47 1.87234 0.00009 0.00000 -0.00212 -0.00245 1.86989 A48 2.12337 -0.00061 0.00000 -0.01143 -0.01122 2.11214 A49 2.18986 0.00030 0.00000 0.00940 0.00947 2.19934 D1 -0.59174 0.00016 0.00000 -0.01107 -0.01106 -0.60280 D2 1.53054 -0.00083 0.00000 -0.02490 -0.02484 1.50571 D3 -2.73819 0.00033 0.00000 -0.02169 -0.02161 -2.75979 D4 2.91080 0.00041 0.00000 0.00691 0.00682 2.91762 D5 -1.25011 -0.00057 0.00000 -0.00692 -0.00696 -1.25707 D6 0.76435 0.00058 0.00000 -0.00371 -0.00373 0.76062 D7 1.16366 -0.00069 0.00000 -0.00523 -0.00540 1.15826 D8 -2.99724 -0.00167 0.00000 -0.01906 -0.01919 -3.01643 D9 -0.98278 -0.00052 0.00000 -0.01585 -0.01596 -0.99874 D10 0.58499 0.00003 0.00000 0.01033 0.01033 0.59532 D11 -2.74018 0.00029 0.00000 0.02304 0.02296 -2.71722 D12 -2.92859 -0.00020 0.00000 -0.00949 -0.00943 -2.93802 D13 0.02943 0.00007 0.00000 0.00322 0.00320 0.03263 D14 -1.13139 -0.00053 0.00000 -0.00805 -0.00780 -1.13919 D15 1.82663 -0.00027 0.00000 0.00466 0.00482 1.83145 D16 3.14155 0.00046 0.00000 0.03955 0.03985 -3.10178 D17 -1.20098 0.00048 0.00000 0.04222 0.04224 -1.15875 D18 1.01515 0.00098 0.00000 0.05118 0.05126 1.06641 D19 -1.03114 -0.00029 0.00000 0.03523 0.03551 -0.99563 D20 0.90951 -0.00027 0.00000 0.03790 0.03789 0.94740 D21 3.12564 0.00022 0.00000 0.04686 0.04691 -3.11063 D22 1.08960 -0.00027 0.00000 0.03840 0.03859 1.12819 D23 3.03024 -0.00025 0.00000 0.04106 0.04097 3.07122 D24 -1.03681 0.00024 0.00000 0.05002 0.04999 -0.98682 D25 0.05677 0.00009 0.00000 0.00327 0.00327 0.06004 D26 2.16444 -0.00018 0.00000 -0.00773 -0.00769 2.15675 D27 -2.08576 -0.00076 0.00000 -0.00976 -0.00973 -2.09548 D28 -2.04335 0.00007 0.00000 0.01182 0.01176 -2.03159 D29 0.06432 -0.00019 0.00000 0.00082 0.00080 0.06512 D30 2.09731 -0.00078 0.00000 -0.00121 -0.00123 2.09608 D31 2.20477 0.00104 0.00000 0.01599 0.01594 2.22071 D32 -1.97075 0.00078 0.00000 0.00499 0.00498 -1.96577 D33 0.06224 0.00019 0.00000 0.00296 0.00295 0.06519 D34 0.50066 0.00038 0.00000 0.00732 0.00734 0.50800 D35 -3.00816 -0.00051 0.00000 0.00052 0.00055 -3.00761 D36 -1.23155 0.00020 0.00000 -0.00250 -0.00238 -1.23392 D37 -1.62071 0.00068 0.00000 0.01701 0.01696 -1.60375 D38 1.15365 -0.00022 0.00000 0.01020 0.01017 1.16382 D39 2.93026 0.00050 0.00000 0.00718 0.00725 2.93751 D40 2.64688 0.00057 0.00000 0.01738 0.01736 2.66425 D41 -0.86194 -0.00033 0.00000 0.01058 0.01057 -0.85137 D42 0.91468 0.00039 0.00000 0.00756 0.00764 0.92232 D43 -0.55467 -0.00156 0.00000 -0.01185 -0.01191 -0.56658 D44 2.77162 -0.00170 0.00000 -0.01833 -0.01831 2.75331 D45 2.96897 -0.00045 0.00000 -0.00536 -0.00546 2.96351 D46 0.01208 -0.00059 0.00000 -0.01184 -0.01186 0.00022 D47 1.16938 0.00064 0.00000 -0.00677 -0.00698 1.16240 D48 -1.78751 0.00050 0.00000 -0.01324 -0.01338 -1.80089 D49 2.97448 0.00162 0.00000 0.03562 0.03536 3.00984 D50 1.01118 0.00189 0.00000 0.04556 0.04557 1.05675 D51 -1.20410 0.00133 0.00000 0.03527 0.03529 -1.16881 D52 0.86383 -0.00037 0.00000 0.02917 0.02894 0.89277 D53 -1.09947 -0.00010 0.00000 0.03911 0.03915 -1.06032 D54 2.96844 -0.00065 0.00000 0.02883 0.02887 2.99731 D55 -1.26015 0.00051 0.00000 0.03263 0.03241 -1.22774 D56 3.05974 0.00079 0.00000 0.04257 0.04262 3.10236 D57 0.84447 0.00023 0.00000 0.03228 0.03234 0.87680 D58 0.00517 -0.00010 0.00000 -0.00306 -0.00311 0.00206 D59 -2.95341 -0.00046 0.00000 -0.01607 -0.01601 -2.96942 D60 2.96265 0.00007 0.00000 0.00341 0.00329 2.96593 D61 0.00407 -0.00029 0.00000 -0.00961 -0.00962 -0.00555 D62 -0.11636 0.00124 0.00000 0.09011 0.08997 -0.02639 D63 2.99748 0.00145 0.00000 0.11995 0.11978 3.11726 D64 2.00150 -0.00098 0.00000 -0.04987 -0.05028 1.95121 D65 0.05825 -0.00072 0.00000 -0.05660 -0.05668 0.00157 D66 -2.64568 -0.00037 0.00000 -0.05088 -0.05102 -2.69670 D67 -1.10489 -0.00124 0.00000 -0.08784 -0.08810 -1.19299 D68 -3.04814 -0.00098 0.00000 -0.09458 -0.09449 3.14056 D69 0.53112 -0.00063 0.00000 -0.08886 -0.08883 0.44229 D70 0.12898 -0.00121 0.00000 -0.08878 -0.08859 0.04039 D71 -2.98303 -0.00153 0.00000 -0.11218 -0.11198 -3.09501 D72 -2.06557 0.00048 0.00000 0.06521 0.06551 -2.00006 D73 -0.09208 0.00064 0.00000 0.05258 0.05263 -0.03945 D74 2.53175 0.00098 0.00000 0.08748 0.08746 2.61921 D75 1.03855 0.00089 0.00000 0.09491 0.09515 1.13370 D76 3.01204 0.00105 0.00000 0.08228 0.08227 3.09431 D77 -0.64732 0.00139 0.00000 0.11718 0.11710 -0.53022 D78 0.10602 0.00009 0.00000 -0.04272 -0.04267 0.06336 D79 1.93892 0.00002 0.00000 -0.03064 -0.03050 1.90842 D80 -1.66157 -0.00064 0.00000 -0.04347 -0.04338 -1.70495 D81 -1.81289 0.00009 0.00000 -0.00967 -0.00978 -1.82267 D82 0.02001 0.00002 0.00000 0.00241 0.00239 0.02239 D83 2.70270 -0.00064 0.00000 -0.01042 -0.01049 2.69221 D84 1.88178 0.00005 0.00000 -0.04401 -0.04413 1.83765 D85 -2.56851 -0.00002 0.00000 -0.03193 -0.03196 -2.60047 D86 0.11419 -0.00068 0.00000 -0.04477 -0.04484 0.06934 Item Value Threshold Converged? Maximum Force 0.018197 0.000450 NO RMS Force 0.001938 0.000300 NO Maximum Displacement 0.182464 0.001800 NO RMS Displacement 0.032698 0.001200 NO Predicted change in Energy=-1.873873D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.599750 -0.496561 -1.444937 2 6 0 -3.309265 -1.234291 -1.579715 3 6 0 -2.089474 -0.383023 -1.250542 4 6 0 -2.426161 0.991074 -0.781478 5 6 0 -3.621514 1.233694 -0.110929 6 6 0 -4.740406 0.470054 -0.452238 7 1 0 -1.497823 -0.885708 -0.435045 8 1 0 -3.347253 -2.114510 -0.878024 9 1 0 -3.210430 -1.657621 -2.614908 10 1 0 -5.492778 -0.980800 -1.873641 11 1 0 -1.576273 1.682132 -0.658169 12 1 0 -3.727999 2.111985 0.543823 13 1 0 -5.734947 0.738383 -0.064587 14 1 0 -1.412638 -0.324362 -2.144494 15 6 0 -5.418723 1.701929 -3.010855 16 8 0 -5.059638 2.998781 -2.591953 17 6 0 -3.668576 3.013327 -2.368804 18 6 0 -3.107415 1.675988 -2.713855 19 6 0 -4.192742 0.862467 -3.091313 20 1 0 -2.081814 1.588811 -3.082207 21 1 0 -4.145898 -0.003423 -3.756081 22 8 0 -6.606320 1.513574 -3.222530 23 8 0 -3.201321 4.060299 -1.949103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492568 0.000000 3 C 2.520350 1.523451 0.000000 4 C 2.716196 2.523748 1.490477 0.000000 5 C 2.393805 2.888907 2.501927 1.391894 0.000000 6 C 1.392688 2.494826 2.896976 2.394909 1.396982 7 H 3.285311 2.170968 1.125957 2.122295 3.017778 8 H 2.123181 1.126321 2.172286 3.240738 3.445886 9 H 2.155714 1.122765 2.177760 3.315438 3.846896 10 H 1.102621 2.217741 3.511135 3.805949 3.393046 11 H 3.808821 3.515399 2.208879 1.102305 2.164158 12 H 3.394057 3.985262 3.482754 2.169711 1.100651 13 H 2.172354 3.474332 3.994185 3.394974 2.171193 14 H 3.267524 2.178104 1.122808 2.148351 3.382611 15 C 2.820668 3.888361 4.304605 3.798797 3.443657 16 O 3.707365 4.691196 4.696578 3.774110 3.367374 17 C 3.746988 4.335207 3.908869 2.855294 2.875292 18 C 2.925266 3.129974 2.723419 2.160392 2.689822 19 C 2.173285 2.731639 3.059970 2.910788 3.057254 20 H 3.656423 3.425496 2.691316 2.401920 3.365305 21 H 2.406356 2.636580 3.263541 3.576980 3.884916 22 O 3.350642 4.595668 5.280881 4.868826 4.320817 23 O 4.793199 5.308557 4.633281 3.374072 3.397814 6 7 8 9 10 6 C 0.000000 7 H 3.514645 0.000000 8 H 2.966840 2.264194 0.000000 9 H 3.397789 2.877616 1.801175 0.000000 10 H 2.165970 4.247148 2.622943 2.493327 0.000000 11 H 3.394595 2.578709 4.195140 4.201577 4.889538 12 H 2.170954 3.862387 4.475475 4.945239 4.303939 13 H 1.100629 4.552815 3.808118 4.314876 2.507371 14 H 3.816918 1.801272 2.924262 2.287121 4.141474 15 C 2.919615 5.357622 4.837888 4.039791 2.914751 16 O 3.327875 5.694561 5.658229 5.010207 4.067019 17 C 3.360101 4.863544 5.349802 4.699811 4.418817 18 C 3.039054 3.787617 4.218491 3.336668 3.668029 19 C 2.723718 4.168269 3.804720 2.746406 2.563289 20 H 3.903392 3.670389 4.491586 3.468640 4.438266 21 H 3.390132 4.338203 3.657558 2.216697 2.512554 22 O 3.499298 6.294709 5.411212 4.685910 3.046535 23 O 4.183210 5.445848 6.268714 5.756561 5.537973 11 12 13 14 15 11 H 0.000000 12 H 2.501895 0.000000 13 H 4.305527 2.506947 0.000000 14 H 2.502391 4.303920 4.913022 0.000000 15 C 4.505545 3.957578 3.115912 4.572215 0.000000 16 O 4.196059 3.520335 3.457313 4.954200 1.409343 17 C 3.012653 3.049482 3.841181 4.034816 2.279256 18 C 2.563255 3.344799 3.847290 2.682879 2.330456 19 C 3.665781 3.871885 3.399244 3.167650 1.488018 20 H 2.477951 4.016433 4.814004 2.233234 3.339588 21 H 4.363614 4.810277 4.086866 3.189188 2.254699 22 O 5.648515 4.777891 3.366424 5.613777 1.220930 23 O 3.156417 3.207490 4.583206 4.739495 3.406772 16 17 18 19 20 16 O 0.000000 17 C 1.408921 0.000000 18 C 2.361317 1.490784 0.000000 19 C 2.358963 2.328726 1.407915 0.000000 20 H 3.331036 2.248556 1.093225 2.232415 0.000000 21 H 3.347140 3.354572 2.232735 1.092646 2.692538 22 O 2.235105 3.407117 3.539416 2.503301 4.527307 23 O 2.234595 1.220912 2.505714 3.537469 2.940319 21 22 23 21 H 0.000000 22 O 2.939325 0.000000 23 O 4.546563 4.438631 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 -1.269528 1.348867 0.371064 2 6 0 -2.395325 0.825494 -0.457442 3 6 0 -2.405759 -0.693604 -0.572045 4 6 0 -1.341755 -1.362654 0.229073 5 6 0 -0.865211 -0.775512 1.397635 6 6 0 -0.826408 0.618987 1.471291 7 1 0 -3.398805 -1.083999 -0.212557 8 1 0 -3.355810 1.167701 0.021058 9 1 0 -2.369718 1.284765 -1.481657 10 1 0 -1.077156 2.433118 0.314797 11 1 0 -1.229193 -2.448091 0.073410 12 1 0 -0.374870 -1.385794 2.171299 13 1 0 -0.309844 1.116684 2.306063 14 1 0 -2.316655 -0.995548 -1.649815 15 6 0 1.474508 1.141686 -0.248222 16 8 0 2.177995 -0.001402 0.181550 17 6 0 1.464313 -1.137547 -0.248438 18 6 0 0.277859 -0.696401 -1.035938 19 6 0 0.275800 0.711395 -1.017733 20 1 0 -0.116225 -1.328165 -1.836383 21 1 0 -0.173390 1.362974 -1.771092 22 8 0 1.951985 2.219437 0.069800 23 8 0 1.918859 -2.219025 0.089825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576180 0.8579508 0.6509932 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5698315462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006738 -0.000386 0.001511 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512376759841E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001115439 -0.001012563 0.000869112 2 6 -0.001045393 0.001250102 -0.000261500 3 6 -0.000073555 -0.000351960 0.000235294 4 6 0.000104286 -0.000084173 0.000009061 5 6 0.000828631 0.000517215 0.000298053 6 6 -0.001043840 -0.001121527 -0.001378634 7 1 -0.000189233 -0.000049293 0.000001779 8 1 -0.000102868 0.000367603 -0.000050582 9 1 -0.000202995 0.000115521 0.000326823 10 1 0.000513880 -0.000267029 0.000287796 11 1 0.000006100 0.000225872 -0.000102374 12 1 0.000058574 -0.000146206 0.000521291 13 1 -0.000046244 0.000062625 -0.000117078 14 1 0.000140963 -0.000232315 0.000097647 15 6 -0.000632774 -0.000217255 -0.000025105 16 8 0.000097633 -0.000540748 0.001369528 17 6 0.000199714 0.000742041 0.000513904 18 6 -0.000712991 0.000700992 -0.001822495 19 6 0.000475083 0.000485609 0.000090332 20 1 0.000383371 -0.000436439 0.001091294 21 1 -0.000515435 0.000320896 -0.000282895 22 8 0.000774454 0.000194234 -0.000325171 23 8 -0.000132803 -0.000523202 -0.001346080 ------------------------------------------------------------------- Cartesian Forces: Max 0.001822495 RMS 0.000608690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001827276 RMS 0.000286673 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 24 31 32 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10246 0.00081 0.00419 0.00511 0.01304 Eigenvalues --- 0.01788 0.01876 0.02084 0.02218 0.02529 Eigenvalues --- 0.03248 0.03358 0.03469 0.03570 0.04042 Eigenvalues --- 0.04065 0.04820 0.04953 0.05363 0.06873 Eigenvalues --- 0.07179 0.07271 0.07465 0.07729 0.08585 Eigenvalues --- 0.08801 0.09215 0.09348 0.10098 0.10849 Eigenvalues --- 0.11486 0.12866 0.13724 0.15042 0.15760 Eigenvalues --- 0.16024 0.20608 0.21877 0.24491 0.25004 Eigenvalues --- 0.27264 0.27880 0.29289 0.31344 0.33986 Eigenvalues --- 0.36505 0.37008 0.37203 0.37230 0.37231 Eigenvalues --- 0.37240 0.37252 0.37254 0.37273 0.37460 Eigenvalues --- 0.38244 0.38439 0.40741 0.47742 0.51088 Eigenvalues --- 0.59252 0.80390 0.984921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 D83 R23 R2 1 0.59572 0.59277 0.15420 -0.14763 -0.14175 R11 D66 R14 D69 D44 1 -0.13759 -0.12491 0.12416 -0.12127 0.09711 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03125 -0.04674 0.00092 -0.10246 2 R2 0.15427 -0.14175 -0.00017 0.00081 3 R3 -0.00065 -0.00503 -0.00026 0.00419 4 R4 -0.49886 0.59572 0.00150 0.00511 5 R5 -0.00083 -0.00570 0.00011 0.01304 6 R6 -0.00112 0.00134 0.00014 0.01788 7 R7 -0.00105 0.00069 -0.00012 0.01876 8 R8 0.03839 -0.02709 -0.00013 0.02084 9 R9 -0.00111 -0.00107 -0.00002 0.02218 10 R10 -0.00105 0.00600 0.00029 0.02529 11 R11 0.07473 -0.13759 0.00003 0.03248 12 R12 -0.00064 -0.00131 -0.00018 0.03358 13 R13 -0.45414 0.59277 -0.00002 0.03469 14 R14 -0.11557 0.12416 -0.00012 0.03570 15 R15 -0.00061 0.00065 0.00008 0.04042 16 R16 -0.00061 -0.00162 0.00003 0.04065 17 R17 0.00133 -0.00551 -0.00039 0.04820 18 R18 -0.01333 -0.00382 -0.00028 0.04953 19 R19 0.00074 -0.00459 0.00039 0.05363 20 R20 0.02114 -0.01088 -0.00056 0.06873 21 R21 0.01011 -0.00721 -0.00050 0.07179 22 R22 0.00074 -0.00566 -0.00023 0.07271 23 R23 0.12591 -0.14763 0.00005 0.07465 24 R24 -0.00046 -0.00652 -0.00025 0.07729 25 R25 -0.00045 -0.01160 -0.00025 0.08585 26 A1 0.00960 0.02676 0.00018 0.08801 27 A2 0.01687 0.01064 0.00009 0.09215 28 A3 -0.01468 -0.02183 -0.00001 0.09348 29 A4 -0.02639 -0.00247 0.00009 0.10098 30 A5 -0.01320 -0.03792 -0.00030 0.10849 31 A6 0.02880 -0.03105 0.00027 0.11486 32 A7 -0.03142 0.01250 -0.00046 0.12866 33 A8 0.00662 -0.01058 0.00014 0.13724 34 A9 0.01209 0.00163 -0.00011 0.15042 35 A10 0.01106 -0.00980 0.00001 0.15760 36 A11 0.00723 0.01053 0.00004 0.16024 37 A12 -0.00394 -0.00612 0.00019 0.20608 38 A13 0.02529 0.01294 0.00001 0.21877 39 A14 0.00159 -0.01139 0.00010 0.24491 40 A15 -0.01639 0.01458 -0.00001 0.25004 41 A16 -0.00678 -0.02332 -0.00071 0.27264 42 A17 -0.00845 0.01162 -0.00005 0.27880 43 A18 0.00382 -0.00678 0.00132 0.29289 44 A19 -0.00602 0.02553 -0.00009 0.31344 45 A20 -0.01770 -0.01327 -0.00016 0.33986 46 A21 -0.00348 -0.04502 -0.00027 0.36505 47 A22 0.02221 0.02070 -0.00010 0.37008 48 A23 0.00257 -0.01748 -0.00012 0.37203 49 A24 0.00425 -0.02562 -0.00012 0.37230 50 A25 -0.03695 -0.00085 -0.00005 0.37231 51 A26 0.01869 0.02886 0.00004 0.37240 52 A27 0.01891 -0.02858 0.00001 0.37252 53 A28 0.03392 0.01788 0.00000 0.37254 54 A29 -0.01681 0.01287 0.00005 0.37273 55 A30 -0.01805 -0.02869 -0.00046 0.37460 56 A31 -0.00500 -0.00560 0.00014 0.38244 57 A32 0.00450 -0.00288 0.00007 0.38439 58 A33 0.00055 0.00849 0.00137 0.40741 59 A34 0.01798 -0.02273 -0.00137 0.47742 60 A35 0.01976 -0.01136 -0.00059 0.51088 61 A36 -0.00814 0.00160 -0.00018 0.59252 62 A37 -0.01148 0.00981 -0.00020 0.80390 63 A38 0.09713 -0.05797 -0.00114 0.98492 64 A39 0.01630 -0.02054 0.000001000.00000 65 A40 -0.07337 -0.02461 0.000001000.00000 66 A41 -0.04537 0.02514 0.000001000.00000 67 A42 -0.00138 0.00043 0.000001000.00000 68 A43 0.03412 0.02609 0.000001000.00000 69 A44 -0.08366 0.00190 0.000001000.00000 70 A45 0.01767 -0.02430 0.000001000.00000 71 A46 0.06926 -0.08782 0.000001000.00000 72 A47 0.01749 0.01231 0.000001000.00000 73 A48 0.01383 0.01227 0.000001000.00000 74 A49 -0.03824 0.03160 0.000001000.00000 75 D1 0.02405 0.08180 0.000001000.00000 76 D2 0.02288 0.06999 0.000001000.00000 77 D3 0.02826 0.05764 0.000001000.00000 78 D4 0.02961 -0.01509 0.000001000.00000 79 D5 0.02844 -0.02690 0.000001000.00000 80 D6 0.03383 -0.03924 0.000001000.00000 81 D7 0.00174 0.02967 0.000001000.00000 82 D8 0.00057 0.01786 0.000001000.00000 83 D9 0.00595 0.00551 0.000001000.00000 84 D10 -0.04909 -0.09544 0.000001000.00000 85 D11 -0.05694 -0.08468 0.000001000.00000 86 D12 -0.04508 0.00790 0.000001000.00000 87 D13 -0.05293 0.01866 0.000001000.00000 88 D14 -0.02612 -0.05312 0.000001000.00000 89 D15 -0.03398 -0.04236 0.000001000.00000 90 D16 -0.09042 0.00533 0.000001000.00000 91 D17 -0.09987 0.01235 0.000001000.00000 92 D18 -0.11078 0.00771 0.000001000.00000 93 D19 -0.08565 0.02214 0.000001000.00000 94 D20 -0.09510 0.02915 0.000001000.00000 95 D21 -0.10601 0.02452 0.000001000.00000 96 D22 -0.10942 0.00357 0.000001000.00000 97 D23 -0.11886 0.01059 0.000001000.00000 98 D24 -0.12977 0.00595 0.000001000.00000 99 D25 0.00080 0.01120 0.000001000.00000 100 D26 0.00989 -0.01811 0.000001000.00000 101 D27 0.00613 -0.02457 0.000001000.00000 102 D28 0.00510 0.02335 0.000001000.00000 103 D29 0.01419 -0.00596 0.000001000.00000 104 D30 0.01042 -0.01243 0.000001000.00000 105 D31 -0.00062 0.03039 0.000001000.00000 106 D32 0.00847 0.00108 0.000001000.00000 107 D33 0.00470 -0.00538 0.000001000.00000 108 D34 0.03493 -0.09273 0.000001000.00000 109 D35 0.03541 0.00512 0.000001000.00000 110 D36 0.03515 -0.04946 0.000001000.00000 111 D37 0.02165 -0.07015 0.000001000.00000 112 D38 0.02214 0.02770 0.000001000.00000 113 D39 0.02188 -0.02688 0.000001000.00000 114 D40 0.02527 -0.05538 0.000001000.00000 115 D41 0.02576 0.04247 0.000001000.00000 116 D42 0.02549 -0.01211 0.000001000.00000 117 D43 -0.06339 0.09052 0.000001000.00000 118 D44 -0.06932 0.09711 0.000001000.00000 119 D45 -0.05512 -0.00398 0.000001000.00000 120 D46 -0.06105 0.00261 0.000001000.00000 121 D47 -0.06712 0.03198 0.000001000.00000 122 D48 -0.07306 0.03856 0.000001000.00000 123 D49 -0.09945 0.01863 0.000001000.00000 124 D50 -0.09570 0.02222 0.000001000.00000 125 D51 -0.10780 0.00812 0.000001000.00000 126 D52 -0.09313 0.00325 0.000001000.00000 127 D53 -0.08938 0.00684 0.000001000.00000 128 D54 -0.10148 -0.00726 0.000001000.00000 129 D55 -0.11759 -0.00855 0.000001000.00000 130 D56 -0.11383 -0.00496 0.000001000.00000 131 D57 -0.12593 -0.01906 0.000001000.00000 132 D58 0.08546 0.00936 0.000001000.00000 133 D59 0.09318 -0.00554 0.000001000.00000 134 D60 0.09138 0.00886 0.000001000.00000 135 D61 0.09910 -0.00604 0.000001000.00000 136 D62 0.03844 -0.02815 0.000001000.00000 137 D63 0.01719 -0.03105 0.000001000.00000 138 D64 0.02674 -0.02457 0.000001000.00000 139 D65 0.03546 -0.00253 0.000001000.00000 140 D66 0.06020 -0.12491 0.000001000.00000 141 D67 0.05364 -0.02093 0.000001000.00000 142 D68 0.06235 0.00111 0.000001000.00000 143 D69 0.08709 -0.12127 0.000001000.00000 144 D70 -0.09392 0.04645 0.000001000.00000 145 D71 -0.11278 0.03948 0.000001000.00000 146 D72 0.07564 -0.01155 0.000001000.00000 147 D73 0.11793 -0.04933 0.000001000.00000 148 D74 0.10437 0.05243 0.000001000.00000 149 D75 0.09956 -0.00281 0.000001000.00000 150 D76 0.14185 -0.04059 0.000001000.00000 151 D77 0.12829 0.06118 0.000001000.00000 152 D78 0.08617 -0.03001 0.000001000.00000 153 D79 0.00647 -0.03269 0.000001000.00000 154 D80 -0.00170 0.09084 0.000001000.00000 155 D81 -0.01095 0.03335 0.000001000.00000 156 D82 -0.09065 0.03066 0.000001000.00000 157 D83 -0.09881 0.15420 0.000001000.00000 158 D84 0.01838 -0.06680 0.000001000.00000 159 D85 -0.06132 -0.06948 0.000001000.00000 160 D86 -0.06948 0.05406 0.000001000.00000 RFO step: Lambda0=8.280690785D-06 Lambda=-4.91132801D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02757439 RMS(Int)= 0.00052874 Iteration 2 RMS(Cart)= 0.00068826 RMS(Int)= 0.00011440 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00011440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82055 -0.00183 0.00000 -0.01040 -0.01034 2.81021 R2 2.63180 -0.00105 0.00000 0.00214 0.00215 2.63395 R3 2.08365 -0.00041 0.00000 -0.00108 -0.00108 2.08258 R4 4.10691 0.00058 0.00000 -0.01959 -0.01962 4.08729 R5 2.87891 -0.00022 0.00000 -0.00307 -0.00299 2.87592 R6 2.12844 -0.00032 0.00000 -0.00070 -0.00070 2.12774 R7 2.12172 -0.00036 0.00000 -0.00171 -0.00171 2.12000 R8 2.81659 0.00009 0.00000 -0.00013 -0.00013 2.81647 R9 2.12775 -0.00008 0.00000 0.00049 0.00049 2.12824 R10 2.12180 0.00000 0.00000 -0.00090 -0.00090 2.12090 R11 2.63030 0.00005 0.00000 0.00435 0.00434 2.63464 R12 2.08305 0.00013 0.00000 0.00038 0.00038 2.08343 R13 4.08255 0.00045 0.00000 0.00283 0.00280 4.08535 R14 2.63991 0.00105 0.00000 0.00115 0.00115 2.64107 R15 2.07993 0.00019 0.00000 0.00078 0.00078 2.08071 R16 2.07989 0.00002 0.00000 0.00006 0.00006 2.07994 R17 2.66327 0.00001 0.00000 -0.00052 -0.00048 2.66280 R18 2.81195 -0.00025 0.00000 0.00057 0.00060 2.81255 R19 2.30722 -0.00073 0.00000 -0.00116 -0.00116 2.30606 R20 2.66248 -0.00018 0.00000 -0.00001 -0.00002 2.66246 R21 2.81717 -0.00018 0.00000 -0.00269 -0.00273 2.81444 R22 2.30719 -0.00096 0.00000 -0.00097 -0.00097 2.30622 R23 2.66057 -0.00023 0.00000 0.00041 0.00030 2.66088 R24 2.06590 0.00003 0.00000 -0.00081 -0.00081 2.06508 R25 2.06480 -0.00010 0.00000 0.00037 0.00037 2.06517 A1 2.08833 0.00011 0.00000 0.00094 0.00093 2.08926 A2 2.03541 -0.00010 0.00000 -0.00666 -0.00664 2.02877 A3 1.64963 0.00002 0.00000 0.00688 0.00678 1.65641 A4 2.09457 -0.00005 0.00000 0.00304 0.00301 2.09758 A5 1.69599 -0.00006 0.00000 -0.00278 -0.00283 1.69317 A6 1.70295 0.00014 0.00000 0.00301 0.00315 1.70610 A7 1.97858 0.00062 0.00000 0.00538 0.00529 1.98386 A8 1.87638 -0.00036 0.00000 -0.00414 -0.00413 1.87226 A9 1.92381 -0.00021 0.00000 -0.00189 -0.00186 1.92195 A10 1.90612 -0.00013 0.00000 -0.00368 -0.00361 1.90251 A11 1.91709 -0.00010 0.00000 0.00214 0.00213 1.91923 A12 1.85742 0.00014 0.00000 0.00181 0.00179 1.85921 A13 1.98480 -0.00024 0.00000 -0.00282 -0.00296 1.98184 A14 1.90472 0.00003 0.00000 -0.00004 0.00001 1.90473 A15 1.91752 -0.00002 0.00000 -0.00048 -0.00044 1.91707 A16 1.87796 0.00011 0.00000 0.00096 0.00101 1.87897 A17 1.91619 0.00019 0.00000 0.00304 0.00307 1.91926 A18 1.85794 -0.00006 0.00000 -0.00052 -0.00054 1.85740 A19 2.10169 -0.00029 0.00000 -0.00458 -0.00460 2.09709 A20 2.02529 0.00021 0.00000 0.00375 0.00380 2.02910 A21 1.65291 0.00003 0.00000 -0.00368 -0.00379 1.64911 A22 2.09321 0.00005 0.00000 -0.00068 -0.00071 2.09250 A23 1.67582 0.00005 0.00000 0.00929 0.00927 1.68509 A24 1.71574 -0.00001 0.00000 -0.00199 -0.00187 1.71386 A25 2.06560 -0.00031 0.00000 -0.00135 -0.00138 2.06421 A26 2.10454 0.00021 0.00000 0.00099 0.00101 2.10555 A27 2.09908 0.00011 0.00000 0.00094 0.00094 2.10002 A28 2.06310 0.00009 0.00000 -0.00155 -0.00157 2.06153 A29 2.10775 -0.00006 0.00000 0.00058 0.00059 2.10834 A30 2.09950 0.00000 0.00000 0.00159 0.00159 2.10109 A31 1.90209 -0.00012 0.00000 0.00080 0.00039 1.90248 A32 2.02787 0.00012 0.00000 0.00132 0.00144 2.02931 A33 2.35322 0.00001 0.00000 -0.00216 -0.00204 2.35118 A34 1.88403 0.00009 0.00000 0.00115 0.00056 1.88459 A35 1.90258 -0.00009 0.00000 -0.00027 -0.00079 1.90179 A36 2.02768 0.00013 0.00000 0.00140 0.00158 2.02927 A37 2.35290 -0.00004 0.00000 -0.00101 -0.00082 2.35208 A38 1.76815 0.00011 0.00000 -0.02028 -0.02004 1.74811 A39 1.87517 -0.00008 0.00000 0.00074 0.00039 1.87557 A40 1.55106 -0.00016 0.00000 -0.00396 -0.00381 1.54725 A41 1.86526 0.00007 0.00000 0.00275 0.00255 1.86781 A42 2.09747 0.00000 0.00000 0.00445 0.00435 2.10182 A43 2.19787 0.00001 0.00000 0.00450 0.00450 2.20238 A44 1.72898 -0.00001 0.00000 0.01005 0.01031 1.73928 A45 1.87822 0.00008 0.00000 0.00189 0.00154 1.87975 A46 1.54416 -0.00001 0.00000 -0.00447 -0.00436 1.53980 A47 1.86989 0.00007 0.00000 -0.00203 -0.00215 1.86774 A48 2.11214 -0.00011 0.00000 -0.00637 -0.00630 2.10584 A49 2.19934 0.00000 0.00000 0.00511 0.00516 2.20450 D1 -0.60280 -0.00001 0.00000 0.01260 0.01261 -0.59019 D2 1.50571 -0.00003 0.00000 0.00849 0.00851 1.51422 D3 -2.75979 -0.00018 0.00000 0.00732 0.00737 -2.75243 D4 2.91762 0.00011 0.00000 0.01948 0.01943 2.93705 D5 -1.25707 0.00008 0.00000 0.01536 0.01534 -1.24173 D6 0.76062 -0.00006 0.00000 0.01420 0.01419 0.77481 D7 1.15826 -0.00004 0.00000 0.01363 0.01353 1.17179 D8 -3.01643 -0.00007 0.00000 0.00951 0.00944 -3.00699 D9 -0.99874 -0.00021 0.00000 0.00835 0.00829 -0.99045 D10 0.59532 -0.00012 0.00000 0.00050 0.00053 0.59586 D11 -2.71722 0.00004 0.00000 0.00478 0.00474 -2.71248 D12 -2.93802 -0.00026 0.00000 -0.00874 -0.00868 -2.94670 D13 0.03263 -0.00010 0.00000 -0.00446 -0.00448 0.02815 D14 -1.13919 -0.00014 0.00000 -0.00611 -0.00592 -1.14512 D15 1.83145 0.00002 0.00000 -0.00183 -0.00172 1.82974 D16 -3.10178 0.00006 0.00000 0.03440 0.03453 -3.06724 D17 -1.15875 0.00016 0.00000 0.03681 0.03684 -1.12191 D18 1.06641 0.00018 0.00000 0.04097 0.04102 1.10743 D19 -0.99563 0.00017 0.00000 0.03623 0.03632 -0.95932 D20 0.94740 0.00027 0.00000 0.03863 0.03862 0.98602 D21 -3.11063 0.00029 0.00000 0.04280 0.04280 -3.06783 D22 1.12819 0.00014 0.00000 0.03942 0.03949 1.16767 D23 3.07122 0.00024 0.00000 0.04182 0.04180 3.11301 D24 -0.98682 0.00025 0.00000 0.04598 0.04598 -0.94084 D25 0.06004 -0.00012 0.00000 -0.02350 -0.02353 0.03651 D26 2.15675 -0.00011 0.00000 -0.02416 -0.02417 2.13257 D27 -2.09548 -0.00018 0.00000 -0.02508 -0.02507 -2.12056 D28 -2.03159 0.00003 0.00000 -0.01918 -0.01920 -2.05079 D29 0.06512 0.00004 0.00000 -0.01984 -0.01984 0.04528 D30 2.09608 -0.00004 0.00000 -0.02076 -0.02074 2.07533 D31 2.22071 -0.00002 0.00000 -0.02045 -0.02049 2.20022 D32 -1.96577 -0.00001 0.00000 -0.02111 -0.02113 -1.98690 D33 0.06519 -0.00008 0.00000 -0.02203 -0.02203 0.04316 D34 0.50800 0.00013 0.00000 0.02320 0.02318 0.53118 D35 -3.00761 0.00006 0.00000 0.01884 0.01886 -2.98876 D36 -1.23392 0.00011 0.00000 0.01538 0.01547 -1.21845 D37 -1.60375 0.00016 0.00000 0.02437 0.02433 -1.57942 D38 1.16382 0.00009 0.00000 0.02000 0.02001 1.18382 D39 2.93751 0.00014 0.00000 0.01655 0.01662 2.95413 D40 2.66425 0.00008 0.00000 0.02287 0.02281 2.68706 D41 -0.85137 0.00001 0.00000 0.01850 0.01848 -0.83289 D42 0.92232 0.00005 0.00000 0.01505 0.01510 0.93742 D43 -0.56658 -0.00005 0.00000 -0.00891 -0.00892 -0.57550 D44 2.75331 -0.00016 0.00000 -0.01270 -0.01264 2.74067 D45 2.96351 -0.00001 0.00000 -0.00527 -0.00535 2.95816 D46 0.00022 -0.00012 0.00000 -0.00906 -0.00907 -0.00886 D47 1.16240 -0.00004 0.00000 -0.00847 -0.00868 1.15372 D48 -1.80089 -0.00015 0.00000 -0.01227 -0.01240 -1.81329 D49 3.00984 -0.00017 0.00000 0.02906 0.02886 3.03870 D50 1.05675 -0.00026 0.00000 0.03428 0.03423 1.09098 D51 -1.16881 -0.00019 0.00000 0.03081 0.03077 -1.13803 D52 0.89277 0.00011 0.00000 0.03287 0.03273 0.92550 D53 -1.06032 0.00002 0.00000 0.03809 0.03810 -1.02222 D54 2.99731 0.00009 0.00000 0.03462 0.03465 3.03195 D55 -1.22774 0.00005 0.00000 0.03181 0.03167 -1.19607 D56 3.10236 -0.00004 0.00000 0.03703 0.03704 3.13940 D57 0.87680 0.00003 0.00000 0.03356 0.03358 0.91039 D58 0.00206 0.00019 0.00000 -0.00262 -0.00262 -0.00056 D59 -2.96942 0.00004 0.00000 -0.00678 -0.00671 -2.97614 D60 2.96593 0.00031 0.00000 0.00117 0.00109 2.96702 D61 -0.00555 0.00016 0.00000 -0.00299 -0.00300 -0.00855 D62 -0.02639 0.00037 0.00000 0.05219 0.05212 0.02573 D63 3.11726 0.00042 0.00000 0.06946 0.06939 -3.09654 D64 1.95121 -0.00004 0.00000 -0.02029 -0.02056 1.93066 D65 0.00157 -0.00014 0.00000 -0.02573 -0.02567 -0.02410 D66 -2.69670 -0.00007 0.00000 -0.02069 -0.02072 -2.71742 D67 -1.19299 -0.00010 0.00000 -0.04213 -0.04234 -1.23532 D68 3.14056 -0.00020 0.00000 -0.04757 -0.04745 3.09310 D69 0.44229 -0.00013 0.00000 -0.04253 -0.04250 0.39979 D70 0.04039 -0.00046 0.00000 -0.05830 -0.05819 -0.01780 D71 -3.09501 -0.00049 0.00000 -0.07379 -0.07368 3.11449 D72 -2.00006 0.00039 0.00000 0.04874 0.04898 -1.95109 D73 -0.03945 0.00037 0.00000 0.04217 0.04211 0.00266 D74 2.61921 0.00052 0.00000 0.06452 0.06452 2.68373 D75 1.13370 0.00043 0.00000 0.06835 0.06856 1.20225 D76 3.09431 0.00041 0.00000 0.06178 0.06169 -3.12718 D77 -0.53022 0.00055 0.00000 0.08413 0.08410 -0.44612 D78 0.06336 -0.00006 0.00000 -0.04238 -0.04242 0.02094 D79 1.90842 -0.00002 0.00000 -0.03112 -0.03107 1.87735 D80 -1.70495 -0.00012 0.00000 -0.04038 -0.04031 -1.74526 D81 -1.82267 -0.00019 0.00000 -0.02095 -0.02106 -1.84373 D82 0.02239 -0.00014 0.00000 -0.00970 -0.00971 0.01268 D83 2.69221 -0.00024 0.00000 -0.01896 -0.01894 2.67326 D84 1.83765 -0.00034 0.00000 -0.04490 -0.04503 1.79262 D85 -2.60047 -0.00029 0.00000 -0.03365 -0.03369 -2.63416 D86 0.06934 -0.00039 0.00000 -0.04291 -0.04292 0.02642 Item Value Threshold Converged? Maximum Force 0.001827 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.141449 0.001800 NO RMS Displacement 0.027553 0.001200 NO Predicted change in Energy=-2.640172D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.591279 -0.508015 -1.454905 2 6 0 -3.295666 -1.225673 -1.588386 3 6 0 -2.085516 -0.372087 -1.237647 4 6 0 -2.438225 1.002159 -0.781176 5 6 0 -3.639920 1.231144 -0.112396 6 6 0 -4.748638 0.453822 -0.458484 7 1 0 -1.510223 -0.870604 -0.407656 8 1 0 -3.331901 -2.112663 -0.895780 9 1 0 -3.186984 -1.635949 -2.626860 10 1 0 -5.473169 -1.010641 -1.884039 11 1 0 -1.598514 1.706018 -0.658750 12 1 0 -3.757930 2.105858 0.545854 13 1 0 -5.747418 0.704439 -0.069793 14 1 0 -1.390332 -0.317182 -2.117037 15 6 0 -5.425038 1.718465 -2.978245 16 8 0 -5.042938 2.998706 -2.530452 17 6 0 -3.642003 3.006963 -2.380975 18 6 0 -3.110283 1.659722 -2.727879 19 6 0 -4.213253 0.861090 -3.086100 20 1 0 -2.086038 1.545785 -3.091388 21 1 0 -4.197587 0.000685 -3.759719 22 8 0 -6.613184 1.558190 -3.205817 23 8 0 -3.143118 4.061965 -2.023954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487099 0.000000 3 C 2.518834 1.521870 0.000000 4 C 2.714807 2.519926 1.490410 0.000000 5 C 2.394178 2.886695 2.500542 1.394192 0.000000 6 C 1.393824 2.491688 2.895071 2.396416 1.397592 7 H 3.274310 2.169794 1.126217 2.123193 3.006681 8 H 2.115077 1.125952 2.167938 3.242516 3.448132 9 H 2.148897 1.121858 2.177266 3.305571 3.840299 10 H 1.102052 2.207978 3.507387 3.805069 3.394866 11 H 3.806894 3.512742 2.211518 1.102506 2.165952 12 H 3.395561 3.983436 3.481099 2.172735 1.101065 13 H 2.173761 3.470237 3.991530 3.397861 2.172736 14 H 3.274278 2.176034 1.122329 2.150178 3.387705 15 C 2.823637 3.890228 4.307260 3.776407 3.411336 16 O 3.695658 4.667529 4.666898 3.718964 3.307526 17 C 3.756833 4.320110 3.892022 2.833315 2.880970 18 C 2.917686 3.107782 2.720145 2.161875 2.702767 19 C 2.162903 2.727580 3.076487 2.912610 3.050995 20 H 3.629380 3.376861 2.667319 2.399301 3.374602 21 H 2.392892 2.651810 3.310687 3.601392 3.889471 22 O 3.379793 4.622976 5.300891 4.859870 4.303082 23 O 4.827597 5.307739 4.625756 3.376948 3.451726 6 7 8 9 10 6 C 0.000000 7 H 3.499145 0.000000 8 H 2.963987 2.258205 0.000000 9 H 3.392308 2.884813 1.801359 0.000000 10 H 2.168364 4.231342 2.603101 2.483834 0.000000 11 H 3.395789 2.590332 4.200374 4.191113 4.888202 12 H 2.172423 3.849765 4.478363 4.938948 4.308014 13 H 1.100659 4.533071 3.801715 4.309504 2.511613 14 H 3.824063 1.800732 2.912887 2.286268 4.147858 15 C 2.899316 5.351353 4.836881 4.047770 2.940683 16 O 3.294860 5.653132 5.632575 4.993384 4.083848 17 C 3.382180 4.844998 5.339714 4.671630 4.443113 18 C 3.047713 3.787635 4.199594 3.298110 3.664168 19 C 2.712355 4.180813 3.797037 2.738491 2.556505 20 H 3.900513 3.656900 4.444898 3.398720 4.411991 21 H 3.377446 4.383765 3.663031 2.232321 2.483558 22 O 3.499143 6.306264 5.438589 4.719805 3.105741 23 O 4.248186 5.441415 6.279685 5.729889 5.583909 11 12 13 14 15 11 H 0.000000 12 H 2.504799 0.000000 13 H 4.308531 2.510191 0.000000 14 H 2.502654 4.309017 4.921292 0.000000 15 C 4.474650 3.917728 3.096978 4.600476 0.000000 16 O 4.127756 3.451389 3.437267 4.950510 1.409091 17 C 2.972266 3.064598 3.882777 4.023633 2.279511 18 C 2.562984 3.366870 3.864255 2.690633 2.328996 19 C 3.666442 3.866246 3.387671 3.208783 1.488337 20 H 2.486178 4.042083 4.821162 2.214500 3.345376 21 H 4.390826 4.812796 4.063594 3.268046 2.251245 22 O 5.626395 4.746310 3.363494 5.655143 1.220316 23 O 3.130507 3.287592 4.676976 4.717822 3.407318 16 17 18 19 20 16 O 0.000000 17 C 1.408911 0.000000 18 C 2.359451 1.489338 0.000000 19 C 2.359349 2.329871 1.408075 0.000000 20 H 3.341988 2.249612 1.092794 2.234699 0.000000 21 H 3.348708 3.353702 2.235917 1.092842 2.700489 22 O 2.235370 3.406938 3.536813 2.501990 4.528609 23 O 2.235257 1.220401 2.503469 3.538212 2.930527 21 22 23 21 H 0.000000 22 O 2.927070 0.000000 23 O 4.540790 4.439262 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 -1.290599 1.354541 0.323391 2 6 0 -2.398055 0.785774 -0.489940 3 6 0 -2.397994 -0.735156 -0.543422 4 6 0 -1.316813 -1.359623 0.270464 5 6 0 -0.853506 -0.726728 1.423097 6 6 0 -0.840065 0.670517 1.451166 7 1 0 -3.383013 -1.118238 -0.154384 8 1 0 -3.364401 1.136498 -0.030661 9 1 0 -2.368132 1.205607 -1.529849 10 1 0 -1.126815 2.440504 0.231854 11 1 0 -1.179884 -2.446686 0.147726 12 1 0 -0.357769 -1.303520 2.219276 13 1 0 -0.341041 1.206038 2.273141 14 1 0 -2.322500 -1.078829 -1.609167 15 6 0 1.467960 1.139582 -0.239700 16 8 0 2.145554 -0.002734 0.230957 17 6 0 1.461148 -1.139918 -0.241726 18 6 0 0.277788 -0.699163 -1.031360 19 6 0 0.276322 0.708870 -1.020489 20 1 0 -0.133094 -1.338758 -1.816404 21 1 0 -0.155720 1.361433 -1.783250 22 8 0 1.965170 2.217442 0.043445 23 8 0 1.941181 -2.221737 0.055953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573660 0.8590756 0.6516599 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7315354302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.008223 0.000330 -0.002348 Ang= 0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514249970877E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002036495 0.001665555 0.001275510 2 6 0.001506177 -0.001538456 -0.000157357 3 6 0.000664661 0.000346831 0.000480029 4 6 -0.001369622 0.000410384 0.000720945 5 6 0.001053243 -0.000295536 -0.000661953 6 6 0.000126012 -0.000244878 -0.000586084 7 1 -0.000179534 0.000143139 -0.000015210 8 1 0.000111775 -0.000527015 0.000048034 9 1 0.000212633 -0.000252245 -0.000364699 10 1 -0.000455692 -0.000015166 0.000307724 11 1 -0.000095792 -0.000084546 -0.000095788 12 1 0.000086375 -0.000442360 0.000087740 13 1 0.000106830 0.000137601 -0.000226337 14 1 0.000409017 -0.000046752 -0.000025684 15 6 0.000391396 0.000364421 -0.000549782 16 8 -0.000204908 0.000401455 -0.000201356 17 6 -0.000281994 -0.000292854 -0.000323432 18 6 0.000148020 0.000042743 -0.000081843 19 6 0.000180194 -0.000195067 0.000096015 20 1 0.000165117 -0.000087337 0.000060417 21 1 0.000113211 0.000416314 -0.000535059 22 8 -0.000668424 -0.000140143 0.000577671 23 8 0.000017800 0.000233913 0.000170501 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036495 RMS 0.000572364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002714252 RMS 0.000322219 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 23 24 29 31 32 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 --- -0.10210 0.00125 0.00393 0.00817 0.01171 Eigenvalues --- 0.01612 0.01864 0.02045 0.02197 0.02339 Eigenvalues --- 0.03152 0.03298 0.03454 0.03567 0.03919 Eigenvalues --- 0.04035 0.04446 0.04921 0.05143 0.06583 Eigenvalues --- 0.07069 0.07267 0.07468 0.07726 0.08585 Eigenvalues --- 0.08796 0.09230 0.09351 0.10096 0.10816 Eigenvalues --- 0.11434 0.12846 0.13657 0.15041 0.15768 Eigenvalues --- 0.16014 0.20592 0.21892 0.24484 0.24998 Eigenvalues --- 0.27285 0.27880 0.29400 0.31322 0.33990 Eigenvalues --- 0.36541 0.37010 0.37203 0.37229 0.37231 Eigenvalues --- 0.37240 0.37251 0.37256 0.37274 0.37460 Eigenvalues --- 0.38260 0.38448 0.41027 0.47911 0.51086 Eigenvalues --- 0.59192 0.80393 0.985241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 R23 D83 R2 1 0.59871 0.59331 -0.14796 0.14764 -0.14050 R11 R14 D66 D69 D10 1 -0.13811 0.12455 -0.12198 -0.12074 -0.10068 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03018 -0.04826 0.00057 -0.10210 2 R2 0.15314 -0.14050 -0.00014 0.00125 3 R3 -0.00062 -0.00491 -0.00020 0.00393 4 R4 -0.49839 0.59871 0.00034 0.00817 5 R5 -0.00048 -0.00647 0.00050 0.01171 6 R6 -0.00107 0.00160 0.00028 0.01612 7 R7 -0.00100 0.00036 -0.00001 0.01864 8 R8 0.03773 -0.02686 0.00003 0.02045 9 R9 -0.00108 -0.00081 -0.00016 0.02197 10 R10 -0.00100 0.00565 0.00021 0.02339 11 R11 0.07544 -0.13811 -0.00007 0.03152 12 R12 -0.00062 -0.00130 0.00009 0.03298 13 R13 -0.45418 0.59331 0.00001 0.03454 14 R14 -0.11572 0.12455 0.00009 0.03567 15 R15 -0.00060 0.00059 -0.00011 0.03919 16 R16 -0.00059 -0.00151 0.00014 0.04035 17 R17 0.00208 -0.00576 -0.00037 0.04446 18 R18 -0.01266 -0.00487 0.00005 0.04921 19 R19 0.00073 -0.00441 0.00011 0.05143 20 R20 0.02062 -0.01152 0.00062 0.06583 21 R21 0.00933 -0.00660 -0.00025 0.07069 22 R22 0.00073 -0.00555 0.00038 0.07267 23 R23 0.12603 -0.14796 -0.00019 0.07468 24 R24 -0.00044 -0.00648 -0.00002 0.07726 25 R25 -0.00044 -0.01154 0.00014 0.08585 26 A1 0.00941 0.02779 -0.00021 0.08796 27 A2 0.01666 0.01050 0.00019 0.09230 28 A3 -0.01415 -0.02548 -0.00002 0.09351 29 A4 -0.02591 -0.00194 -0.00005 0.10096 30 A5 -0.01318 -0.03824 0.00000 0.10816 31 A6 0.02801 -0.02897 0.00000 0.11434 32 A7 -0.03033 0.01224 -0.00015 0.12846 33 A8 0.00619 -0.01035 0.00017 0.13657 34 A9 0.01189 0.00173 0.00012 0.15041 35 A10 0.01062 -0.01089 -0.00010 0.15768 36 A11 0.00695 0.01031 -0.00003 0.16014 37 A12 -0.00377 -0.00491 0.00002 0.20592 38 A13 0.02410 0.01425 0.00025 0.21892 39 A14 0.00170 -0.01233 0.00000 0.24484 40 A15 -0.01579 0.01330 -0.00011 0.24998 41 A16 -0.00631 -0.02404 0.00187 0.27285 42 A17 -0.00818 0.01087 0.00024 0.27880 43 A18 0.00363 -0.00429 -0.00207 0.29400 44 A19 -0.00608 0.02646 0.00063 0.31322 45 A20 -0.01702 -0.01498 0.00174 0.33990 46 A21 -0.00391 -0.04460 0.00055 0.36541 47 A22 0.02162 0.02101 0.00010 0.37010 48 A23 0.00328 -0.01788 -0.00003 0.37203 49 A24 0.00372 -0.02354 -0.00005 0.37229 50 A25 -0.03568 -0.00147 -0.00009 0.37231 51 A26 0.01811 0.02977 -0.00017 0.37240 52 A27 0.01826 -0.02804 -0.00010 0.37251 53 A28 0.03330 0.01846 -0.00014 0.37256 54 A29 -0.01657 0.01332 0.00020 0.37274 55 A30 -0.01762 -0.02954 0.00127 0.37460 56 A31 -0.00541 -0.00584 -0.00009 0.38260 57 A32 0.00487 -0.00259 -0.00008 0.38448 58 A33 0.00103 0.00845 -0.00074 0.41027 59 A34 0.01676 -0.02154 0.00042 0.47911 60 A35 0.01744 -0.01049 -0.00004 0.51086 61 A36 -0.00714 0.00152 -0.00023 0.59192 62 A37 -0.01051 0.00883 -0.00018 0.80393 63 A38 0.09564 -0.04909 0.00072 0.98524 64 A39 0.01802 -0.02257 0.000001000.00000 65 A40 -0.07345 -0.02956 0.000001000.00000 66 A41 -0.04542 0.02485 0.000001000.00000 67 A42 -0.00067 -0.00231 0.000001000.00000 68 A43 0.03395 0.02621 0.000001000.00000 69 A44 -0.08306 -0.00497 0.000001000.00000 70 A45 0.01878 -0.02327 0.000001000.00000 71 A46 0.06723 -0.08340 0.000001000.00000 72 A47 0.01624 0.01348 0.000001000.00000 73 A48 0.01414 0.01342 0.000001000.00000 74 A49 -0.03734 0.03048 0.000001000.00000 75 D1 0.02413 0.08297 0.000001000.00000 76 D2 0.02294 0.06971 0.000001000.00000 77 D3 0.02809 0.05906 0.000001000.00000 78 D4 0.02952 -0.01546 0.000001000.00000 79 D5 0.02833 -0.02872 0.000001000.00000 80 D6 0.03347 -0.03938 0.000001000.00000 81 D7 0.00214 0.02857 0.000001000.00000 82 D8 0.00095 0.01531 0.000001000.00000 83 D9 0.00609 0.00466 0.000001000.00000 84 D10 -0.04952 -0.10068 0.000001000.00000 85 D11 -0.05716 -0.08834 0.000001000.00000 86 D12 -0.04528 0.00479 0.000001000.00000 87 D13 -0.05291 0.01712 0.000001000.00000 88 D14 -0.02712 -0.05405 0.000001000.00000 89 D15 -0.03475 -0.04171 0.000001000.00000 90 D16 -0.09078 0.00343 0.000001000.00000 91 D17 -0.10127 0.00897 0.000001000.00000 92 D18 -0.11180 0.00509 0.000001000.00000 93 D19 -0.08619 0.02026 0.000001000.00000 94 D20 -0.09668 0.02580 0.000001000.00000 95 D21 -0.10721 0.02192 0.000001000.00000 96 D22 -0.10971 0.00256 0.000001000.00000 97 D23 -0.12019 0.00810 0.000001000.00000 98 D24 -0.13072 0.00422 0.000001000.00000 99 D25 0.00077 0.01350 0.000001000.00000 100 D26 0.00969 -0.01645 0.000001000.00000 101 D27 0.00611 -0.02117 0.000001000.00000 102 D28 0.00506 0.02635 0.000001000.00000 103 D29 0.01398 -0.00360 0.000001000.00000 104 D30 0.01040 -0.00832 0.000001000.00000 105 D31 -0.00046 0.03272 0.000001000.00000 106 D32 0.00847 0.00277 0.000001000.00000 107 D33 0.00489 -0.00195 0.000001000.00000 108 D34 0.03455 -0.09461 0.000001000.00000 109 D35 0.03509 0.00084 0.000001000.00000 110 D36 0.03420 -0.05159 0.000001000.00000 111 D37 0.02158 -0.07127 0.000001000.00000 112 D38 0.02212 0.02418 0.000001000.00000 113 D39 0.02123 -0.02825 0.000001000.00000 114 D40 0.02508 -0.05857 0.000001000.00000 115 D41 0.02562 0.03689 0.000001000.00000 116 D42 0.02473 -0.01555 0.000001000.00000 117 D43 -0.06279 0.08864 0.000001000.00000 118 D44 -0.06898 0.08994 0.000001000.00000 119 D45 -0.05474 -0.00260 0.000001000.00000 120 D46 -0.06094 -0.00130 0.000001000.00000 121 D47 -0.06667 0.03090 0.000001000.00000 122 D48 -0.07286 0.03221 0.000001000.00000 123 D49 -0.10160 0.01919 0.000001000.00000 124 D50 -0.09671 0.01922 0.000001000.00000 125 D51 -0.10901 0.00722 0.000001000.00000 126 D52 -0.09522 0.00319 0.000001000.00000 127 D53 -0.09033 0.00322 0.000001000.00000 128 D54 -0.10263 -0.00879 0.000001000.00000 129 D55 -0.11920 -0.00902 0.000001000.00000 130 D56 -0.11432 -0.00899 0.000001000.00000 131 D57 -0.12661 -0.02099 0.000001000.00000 132 D58 0.08505 0.01486 0.000001000.00000 133 D59 0.09258 -0.00166 0.000001000.00000 134 D60 0.09123 0.01954 0.000001000.00000 135 D61 0.09876 0.00302 0.000001000.00000 136 D62 0.03812 -0.02478 0.000001000.00000 137 D63 0.01708 -0.02595 0.000001000.00000 138 D64 0.02820 -0.02327 0.000001000.00000 139 D65 0.03586 -0.00006 0.000001000.00000 140 D66 0.06031 -0.12198 0.000001000.00000 141 D67 0.05477 -0.02203 0.000001000.00000 142 D68 0.06244 0.00118 0.000001000.00000 143 D69 0.08689 -0.12074 0.000001000.00000 144 D70 -0.09471 0.03871 0.000001000.00000 145 D71 -0.11375 0.02603 0.000001000.00000 146 D72 0.07362 -0.00205 0.000001000.00000 147 D73 0.11740 -0.03859 0.000001000.00000 148 D74 0.10288 0.06299 0.000001000.00000 149 D75 0.09758 0.01406 0.000001000.00000 150 D76 0.14136 -0.02249 0.000001000.00000 151 D77 0.12684 0.07910 0.000001000.00000 152 D78 0.08460 -0.02186 0.000001000.00000 153 D79 0.00553 -0.03137 0.000001000.00000 154 D80 -0.00231 0.09340 0.000001000.00000 155 D81 -0.01157 0.03239 0.000001000.00000 156 D82 -0.09064 0.02288 0.000001000.00000 157 D83 -0.09848 0.14764 0.000001000.00000 158 D84 0.01783 -0.06701 0.000001000.00000 159 D85 -0.06124 -0.07652 0.000001000.00000 160 D86 -0.06908 0.04825 0.000001000.00000 RFO step: Lambda0=3.165285587D-06 Lambda=-1.29623790D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01394803 RMS(Int)= 0.00009213 Iteration 2 RMS(Cart)= 0.00012090 RMS(Int)= 0.00001911 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81021 0.00271 0.00000 0.00918 0.00917 2.81938 R2 2.63395 -0.00094 0.00000 -0.00241 -0.00241 2.63154 R3 2.08258 0.00025 0.00000 0.00068 0.00068 2.08326 R4 4.08729 0.00068 0.00000 0.00311 0.00312 4.09041 R5 2.87592 0.00066 0.00000 0.00421 0.00421 2.88013 R6 2.12774 0.00044 0.00000 0.00083 0.00083 2.12857 R7 2.12000 0.00045 0.00000 0.00142 0.00142 2.12143 R8 2.81647 0.00024 0.00000 0.00015 0.00015 2.81662 R9 2.12824 -0.00017 0.00000 -0.00044 -0.00044 2.12781 R10 2.12090 0.00027 0.00000 0.00070 0.00070 2.12159 R11 2.63464 -0.00127 0.00000 -0.00292 -0.00291 2.63173 R12 2.08343 -0.00014 0.00000 -0.00020 -0.00020 2.08323 R13 4.08535 0.00041 0.00000 -0.00055 -0.00056 4.08479 R14 2.64107 -0.00015 0.00000 -0.00134 -0.00133 2.63973 R15 2.08071 -0.00031 0.00000 -0.00083 -0.00083 2.07988 R16 2.07994 -0.00015 0.00000 -0.00036 -0.00036 2.07959 R17 2.66280 -0.00002 0.00000 -0.00058 -0.00057 2.66223 R18 2.81255 0.00053 0.00000 0.00198 0.00197 2.81452 R19 2.30606 0.00056 0.00000 0.00056 0.00056 2.30662 R20 2.66246 0.00003 0.00000 -0.00004 -0.00003 2.66243 R21 2.81444 0.00030 0.00000 0.00013 0.00013 2.81457 R22 2.30622 0.00026 0.00000 0.00011 0.00011 2.30634 R23 2.66088 0.00016 0.00000 0.00188 0.00186 2.66273 R24 2.06508 0.00014 0.00000 0.00066 0.00066 2.06574 R25 2.06517 0.00000 0.00000 0.00038 0.00038 2.06555 A1 2.08926 -0.00010 0.00000 0.00212 0.00212 2.09138 A2 2.02877 0.00011 0.00000 0.00127 0.00128 2.03005 A3 1.65641 0.00033 0.00000 0.00167 0.00165 1.65806 A4 2.09758 -0.00004 0.00000 -0.00203 -0.00203 2.09555 A5 1.69317 -0.00028 0.00000 -0.00625 -0.00626 1.68690 A6 1.70610 0.00003 0.00000 0.00135 0.00136 1.70746 A7 1.98386 -0.00078 0.00000 -0.00203 -0.00208 1.98179 A8 1.87226 0.00030 0.00000 0.00269 0.00271 1.87497 A9 1.92195 0.00039 0.00000 -0.00025 -0.00025 1.92170 A10 1.90251 0.00018 0.00000 0.00203 0.00205 1.90457 A11 1.91923 0.00016 0.00000 -0.00106 -0.00106 1.91817 A12 1.85921 -0.00023 0.00000 -0.00120 -0.00121 1.85800 A13 1.98184 0.00009 0.00000 -0.00008 -0.00012 1.98172 A14 1.90473 -0.00003 0.00000 0.00053 0.00056 1.90529 A15 1.91707 0.00009 0.00000 0.00100 0.00099 1.91807 A16 1.87897 -0.00010 0.00000 -0.00135 -0.00135 1.87762 A17 1.91926 -0.00003 0.00000 0.00020 0.00022 1.91948 A18 1.85740 -0.00003 0.00000 -0.00036 -0.00036 1.85704 A19 2.09709 0.00017 0.00000 -0.00062 -0.00063 2.09647 A20 2.02910 -0.00028 0.00000 0.00016 0.00017 2.02926 A21 1.64911 0.00050 0.00000 0.00168 0.00166 1.65077 A22 2.09250 0.00005 0.00000 -0.00041 -0.00041 2.09209 A23 1.68509 -0.00027 0.00000 0.00137 0.00136 1.68644 A24 1.71386 -0.00006 0.00000 -0.00078 -0.00075 1.71311 A25 2.06421 0.00043 0.00000 0.00130 0.00129 2.06550 A26 2.10555 -0.00017 0.00000 -0.00014 -0.00014 2.10542 A27 2.10002 -0.00026 0.00000 -0.00041 -0.00041 2.09961 A28 2.06153 0.00011 0.00000 0.00110 0.00108 2.06261 A29 2.10834 -0.00004 0.00000 -0.00098 -0.00097 2.10737 A30 2.10109 -0.00007 0.00000 -0.00044 -0.00043 2.10065 A31 1.90248 0.00010 0.00000 0.00052 0.00047 1.90295 A32 2.02931 -0.00023 0.00000 -0.00118 -0.00118 2.02812 A33 2.35118 0.00012 0.00000 0.00088 0.00088 2.35206 A34 1.88459 -0.00018 0.00000 -0.00020 -0.00021 1.88438 A35 1.90179 0.00033 0.00000 0.00122 0.00120 1.90299 A36 2.02927 -0.00026 0.00000 -0.00131 -0.00130 2.02797 A37 2.35208 -0.00006 0.00000 0.00009 0.00010 2.35218 A38 1.74811 0.00011 0.00000 -0.00263 -0.00259 1.74552 A39 1.87557 0.00001 0.00000 0.00206 0.00199 1.87756 A40 1.54725 -0.00005 0.00000 0.00157 0.00160 1.54885 A41 1.86781 -0.00024 0.00000 -0.00070 -0.00071 1.86710 A42 2.10182 0.00003 0.00000 0.00114 0.00114 2.10296 A43 2.20238 0.00018 0.00000 -0.00103 -0.00102 2.20136 A44 1.73928 -0.00007 0.00000 0.00558 0.00563 1.74491 A45 1.87975 -0.00012 0.00000 -0.00200 -0.00207 1.87768 A46 1.53980 0.00022 0.00000 0.00044 0.00046 1.54025 A47 1.86774 -0.00002 0.00000 -0.00044 -0.00046 1.86728 A48 2.10584 -0.00006 0.00000 -0.00019 -0.00019 2.10565 A49 2.20450 0.00005 0.00000 -0.00111 -0.00110 2.20340 D1 -0.59019 0.00007 0.00000 0.01492 0.01491 -0.57528 D2 1.51422 0.00002 0.00000 0.01807 0.01807 1.53230 D3 -2.75243 0.00013 0.00000 0.01800 0.01802 -2.73441 D4 2.93705 0.00015 0.00000 0.01165 0.01163 2.94868 D5 -1.24173 0.00010 0.00000 0.01480 0.01480 -1.22693 D6 0.77481 0.00020 0.00000 0.01474 0.01474 0.78955 D7 1.17179 -0.00008 0.00000 0.00903 0.00899 1.18078 D8 -3.00699 -0.00013 0.00000 0.01218 0.01216 -2.99483 D9 -0.99045 -0.00003 0.00000 0.01211 0.01210 -0.97835 D10 0.59586 0.00001 0.00000 -0.00564 -0.00566 0.59020 D11 -2.71248 0.00000 0.00000 -0.00783 -0.00785 -2.72032 D12 -2.94670 -0.00004 0.00000 -0.00147 -0.00147 -2.94818 D13 0.02815 -0.00004 0.00000 -0.00365 -0.00366 0.02448 D14 -1.14512 -0.00019 0.00000 -0.00432 -0.00429 -1.14941 D15 1.82974 -0.00019 0.00000 -0.00651 -0.00648 1.82325 D16 -3.06724 0.00001 0.00000 0.01424 0.01426 -3.05298 D17 -1.12191 -0.00008 0.00000 0.01543 0.01542 -1.10649 D18 1.10743 0.00003 0.00000 0.01399 0.01399 1.12142 D19 -0.95932 -0.00008 0.00000 0.01565 0.01566 -0.94366 D20 0.98602 -0.00016 0.00000 0.01684 0.01682 1.00284 D21 -3.06783 -0.00006 0.00000 0.01540 0.01539 -3.05244 D22 1.16767 -0.00018 0.00000 0.01238 0.01240 1.18007 D23 3.11301 -0.00026 0.00000 0.01357 0.01356 3.12657 D24 -0.94084 -0.00016 0.00000 0.01213 0.01213 -0.92871 D25 0.03651 0.00000 0.00000 -0.01669 -0.01668 0.01983 D26 2.13257 -0.00010 0.00000 -0.01809 -0.01808 2.11449 D27 -2.12056 -0.00010 0.00000 -0.01765 -0.01764 -2.13819 D28 -2.05079 0.00000 0.00000 -0.02021 -0.02021 -2.07100 D29 0.04528 -0.00010 0.00000 -0.02161 -0.02161 0.02367 D30 2.07533 -0.00010 0.00000 -0.02117 -0.02116 2.05417 D31 2.20022 0.00007 0.00000 -0.01933 -0.01934 2.18088 D32 -1.98690 -0.00002 0.00000 -0.02073 -0.02074 -2.00763 D33 0.04316 -0.00002 0.00000 -0.02030 -0.02029 0.02287 D34 0.53118 0.00003 0.00000 0.01202 0.01203 0.54322 D35 -2.98876 -0.00013 0.00000 0.00949 0.00951 -2.97924 D36 -1.21845 0.00001 0.00000 0.00951 0.00956 -1.20889 D37 -1.57942 0.00008 0.00000 0.01235 0.01235 -1.56707 D38 1.18382 -0.00007 0.00000 0.00982 0.00983 1.19365 D39 2.95413 0.00007 0.00000 0.00984 0.00987 2.96400 D40 2.68706 0.00019 0.00000 0.01342 0.01341 2.70047 D41 -0.83289 0.00003 0.00000 0.01089 0.01089 -0.82200 D42 0.93742 0.00017 0.00000 0.01091 0.01093 0.94835 D43 -0.57550 -0.00036 0.00000 -0.00426 -0.00425 -0.57976 D44 2.74067 -0.00037 0.00000 -0.00909 -0.00908 2.73159 D45 2.95816 -0.00013 0.00000 -0.00177 -0.00177 2.95639 D46 -0.00886 -0.00014 0.00000 -0.00660 -0.00659 -0.01545 D47 1.15372 0.00010 0.00000 -0.00159 -0.00161 1.15211 D48 -1.81329 0.00009 0.00000 -0.00642 -0.00644 -1.81973 D49 3.03870 0.00016 0.00000 0.01574 0.01573 3.05442 D50 1.09098 0.00037 0.00000 0.01693 0.01694 1.10792 D51 -1.13803 0.00019 0.00000 0.01700 0.01699 -1.12104 D52 0.92550 -0.00006 0.00000 0.01585 0.01584 0.94134 D53 -1.02222 0.00014 0.00000 0.01704 0.01705 -1.00517 D54 3.03195 -0.00003 0.00000 0.01710 0.01711 3.04906 D55 -1.19607 -0.00003 0.00000 0.01612 0.01611 -1.17996 D56 3.13940 0.00017 0.00000 0.01731 0.01732 -3.12646 D57 0.91039 0.00000 0.00000 0.01738 0.01738 0.92776 D58 -0.00056 0.00009 0.00000 0.00017 0.00016 -0.00040 D59 -2.97614 0.00009 0.00000 0.00240 0.00240 -2.97374 D60 2.96702 0.00011 0.00000 0.00501 0.00500 2.97202 D61 -0.00855 0.00011 0.00000 0.00724 0.00724 -0.00131 D62 0.02573 -0.00012 0.00000 -0.01307 -0.01309 0.01264 D63 -3.09654 -0.00028 0.00000 -0.02250 -0.02251 -3.11905 D64 1.93066 -0.00002 0.00000 0.01532 0.01527 1.94592 D65 -0.02410 0.00015 0.00000 0.01541 0.01542 -0.00868 D66 -2.71742 0.00018 0.00000 0.01917 0.01917 -2.69824 D67 -1.23532 0.00018 0.00000 0.02718 0.02714 -1.20819 D68 3.09310 0.00034 0.00000 0.02727 0.02729 3.12040 D69 0.39979 0.00038 0.00000 0.03103 0.03104 0.43083 D70 -0.01780 0.00004 0.00000 0.00601 0.00603 -0.01177 D71 3.11449 0.00011 0.00000 0.00580 0.00582 3.12031 D72 -1.95109 0.00007 0.00000 0.00270 0.00276 -1.94833 D73 0.00266 0.00006 0.00000 0.00367 0.00366 0.00633 D74 2.68373 0.00005 0.00000 0.00217 0.00218 2.68590 D75 1.20225 -0.00001 0.00000 0.00298 0.00303 1.20528 D76 -3.12718 -0.00003 0.00000 0.00395 0.00393 -3.12325 D77 -0.44612 -0.00003 0.00000 0.00246 0.00245 -0.44367 D78 0.02094 0.00005 0.00000 -0.01898 -0.01899 0.00195 D79 1.87735 -0.00009 0.00000 -0.01370 -0.01369 1.86366 D80 -1.74526 -0.00016 0.00000 -0.01741 -0.01740 -1.76266 D81 -1.84373 0.00001 0.00000 -0.01658 -0.01659 -1.86031 D82 0.01268 -0.00013 0.00000 -0.01129 -0.01129 0.00139 D83 2.67326 -0.00020 0.00000 -0.01501 -0.01500 2.65827 D84 1.79262 0.00008 0.00000 -0.01572 -0.01574 1.77688 D85 -2.63416 -0.00006 0.00000 -0.01044 -0.01044 -2.64460 D86 0.02642 -0.00013 0.00000 -0.01415 -0.01415 0.01228 Item Value Threshold Converged? Maximum Force 0.002714 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.081694 0.001800 NO RMS Displacement 0.013958 0.001200 NO Predicted change in Energy=-6.442269D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.590244 -0.515521 -1.456506 2 6 0 -3.286566 -1.228051 -1.593073 3 6 0 -2.081883 -0.368903 -1.227723 4 6 0 -2.444715 1.005724 -0.780159 5 6 0 -3.648522 1.229692 -0.116705 6 6 0 -4.752587 0.447480 -0.463797 7 1 0 -1.517230 -0.862138 -0.387644 8 1 0 -3.319700 -2.125390 -0.913046 9 1 0 -3.170870 -1.624291 -2.637038 10 1 0 -5.471155 -1.022137 -1.883880 11 1 0 -1.609850 1.715061 -0.657184 12 1 0 -3.771484 2.102248 0.542766 13 1 0 -5.753408 0.696502 -0.079895 14 1 0 -1.373445 -0.314795 -2.096998 15 6 0 -5.428729 1.729429 -2.965694 16 8 0 -5.031846 3.011159 -2.536343 17 6 0 -3.630296 3.006748 -2.392723 18 6 0 -3.111534 1.652447 -2.731961 19 6 0 -4.223597 0.862443 -3.085023 20 1 0 -2.088915 1.525554 -3.096805 21 1 0 -4.218424 0.006006 -3.764164 22 8 0 -6.623133 1.572840 -3.162587 23 8 0 -3.121025 4.060093 -2.045403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491953 0.000000 3 C 2.523036 1.524099 0.000000 4 C 2.715681 2.521764 1.490490 0.000000 5 C 2.393256 2.889840 2.498845 1.392654 0.000000 6 C 1.392550 2.496374 2.895294 2.395412 1.396886 7 H 3.272006 2.171981 1.125987 2.122075 2.998594 8 H 2.121629 1.126389 2.171741 3.253788 3.463937 9 H 2.153520 1.122611 2.179004 3.300345 3.837375 10 H 1.102412 2.213458 3.513463 3.806541 3.393469 11 H 3.807513 3.514139 2.211615 1.102398 2.164228 12 H 3.394138 3.985956 3.477927 2.170902 1.100625 13 H 2.171867 3.475474 3.991578 3.396092 2.171679 14 H 3.286079 2.178993 1.122698 2.150687 3.388654 15 C 2.832050 3.901236 4.315660 3.768906 3.396412 16 O 3.714638 4.680456 4.673285 3.714728 3.307848 17 C 3.768870 4.323322 3.892279 2.830206 2.887650 18 C 2.917782 3.102413 2.721905 2.161580 2.703080 19 C 2.164551 2.733882 3.090747 2.915022 3.045735 20 H 3.621217 3.358261 2.661293 2.400763 3.376523 21 H 2.394895 2.665500 3.337498 3.612446 3.889236 22 O 3.377070 4.630447 5.304433 4.843218 4.271236 23 O 4.841657 5.310036 4.622167 3.374524 3.465444 6 7 8 9 10 6 C 0.000000 7 H 3.491194 0.000000 8 H 2.979035 2.262908 0.000000 9 H 3.393677 2.893989 1.801499 0.000000 10 H 2.166275 4.230584 2.605464 2.494223 0.000000 11 H 3.394254 2.592911 4.211665 4.184242 4.889449 12 H 2.171173 3.838608 4.494043 4.935483 4.305725 13 H 1.100470 4.524298 3.818396 4.312141 2.507538 14 H 3.829754 1.800597 2.909967 2.288484 4.163769 15 C 2.891375 5.353727 4.849846 4.056277 2.956897 16 O 3.308456 5.654367 5.652493 4.996076 4.109280 17 C 3.395607 4.842899 5.350211 4.660182 4.458654 18 C 3.047879 3.789560 4.198075 3.278650 3.666122 19 C 2.706077 4.192190 3.802850 2.737293 2.559451 20 H 3.897451 3.656152 4.428660 3.362073 4.404709 21 H 3.372336 4.410330 3.671434 2.241797 2.482313 22 O 3.471144 6.300767 5.445182 4.734550 3.113848 23 O 4.267839 5.435870 6.291416 5.715308 5.601630 11 12 13 14 15 11 H 0.000000 12 H 2.502490 0.000000 13 H 4.305786 2.508356 0.000000 14 H 2.499854 4.308253 4.927017 0.000000 15 C 4.462428 3.898044 3.082238 4.623723 0.000000 16 O 4.113534 3.448992 3.451438 4.963758 1.408791 17 C 2.960195 3.074923 3.897950 4.026597 2.279079 18 C 2.561967 3.370711 3.863519 2.700772 2.330225 19 C 3.667838 3.860360 3.376189 3.238125 1.489378 20 H 2.493424 4.050937 4.818462 2.213232 3.348599 21 H 4.402142 4.810783 4.050530 3.313044 2.252239 22 O 5.606271 4.705509 3.320750 5.679601 1.220609 23 O 3.116084 3.309815 4.701745 4.711300 3.406527 16 17 18 19 20 16 O 0.000000 17 C 1.408896 0.000000 18 C 2.360501 1.489406 0.000000 19 C 2.360360 2.330093 1.409058 0.000000 20 H 3.343948 2.250672 1.093144 2.235336 0.000000 21 H 3.346662 3.351298 2.236385 1.093043 2.699853 22 O 2.234533 3.406737 3.538800 2.503687 4.534942 23 O 2.234395 1.220460 2.503640 3.538565 2.931653 21 22 23 21 H 0.000000 22 O 2.932488 0.000000 23 O 4.538067 4.438388 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 -1.304423 1.357674 0.300077 2 6 0 -2.407674 0.761451 -0.508181 3 6 0 -2.397534 -0.762553 -0.521787 4 6 0 -1.303530 -1.358005 0.296843 5 6 0 -0.843721 -0.698833 1.434187 6 6 0 -0.844065 0.698050 1.436810 7 1 0 -3.374799 -1.142397 -0.111278 8 1 0 -3.380374 1.120085 -0.067741 9 1 0 -2.371025 1.153274 -1.559555 10 1 0 -1.151442 2.444049 0.191920 11 1 0 -1.154000 -2.445398 0.194381 12 1 0 -0.343756 -1.255507 2.241359 13 1 0 -0.345810 1.252844 2.246119 14 1 0 -2.331685 -1.134790 -1.578931 15 6 0 1.466202 1.139993 -0.244678 16 8 0 2.152765 0.001187 0.220557 17 6 0 1.466345 -1.139084 -0.241609 18 6 0 0.276698 -0.705262 -1.025744 19 6 0 0.275989 0.703795 -1.026581 20 1 0 -0.140449 -1.350449 -1.803359 21 1 0 -0.150648 1.349380 -1.798555 22 8 0 1.951183 2.220194 0.051709 23 8 0 1.950836 -2.218188 0.058937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579412 0.8581510 0.6509169 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6304651832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005162 -0.000407 -0.002248 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514843864177E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000954154 -0.000827241 -0.000055416 2 6 -0.000299562 0.000818210 0.000055921 3 6 -0.000603926 -0.000403268 -0.000130463 4 6 -0.000038444 -0.000111219 -0.000004691 5 6 0.000575813 0.000276657 0.000590543 6 6 -0.000353136 -0.000331493 -0.000224138 7 1 -0.000226737 -0.000032764 0.000028698 8 1 0.000011802 0.000276306 -0.000119593 9 1 -0.000071653 0.000148352 0.000184963 10 1 0.000113734 -0.000107733 0.000227067 11 1 0.000091846 -0.000046533 -0.000112516 12 1 -0.000043702 0.000024134 0.000138743 13 1 -0.000108823 0.000122303 -0.000009600 14 1 0.000031330 -0.000167553 0.000119248 15 6 0.000113292 -0.000281077 -0.000172946 16 8 0.000026830 0.000025841 -0.000057666 17 6 -0.000020725 -0.000146116 -0.000241207 18 6 -0.000946808 -0.000189890 -0.000750024 19 6 0.000685570 0.000481889 0.000273022 20 1 -0.000123129 0.000034227 0.000143361 21 1 0.000040609 0.000364632 -0.000134630 22 8 0.000032469 -0.000090726 0.000092527 23 8 0.000159195 0.000163060 0.000158796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954154 RMS 0.000321221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001184481 RMS 0.000175840 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 24 29 31 32 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10203 0.00011 0.00414 0.00798 0.01000 Eigenvalues --- 0.01540 0.01863 0.02044 0.02162 0.02292 Eigenvalues --- 0.03102 0.03296 0.03454 0.03571 0.03892 Eigenvalues --- 0.04023 0.04355 0.04914 0.05118 0.06514 Eigenvalues --- 0.07050 0.07274 0.07466 0.07716 0.08581 Eigenvalues --- 0.08790 0.09223 0.09352 0.10079 0.10808 Eigenvalues --- 0.11440 0.12840 0.13665 0.15054 0.15772 Eigenvalues --- 0.16011 0.20597 0.21900 0.24485 0.25001 Eigenvalues --- 0.27421 0.27882 0.29535 0.31340 0.33997 Eigenvalues --- 0.36557 0.37010 0.37203 0.37229 0.37231 Eigenvalues --- 0.37242 0.37251 0.37256 0.37274 0.37498 Eigenvalues --- 0.38266 0.38449 0.41253 0.47900 0.51097 Eigenvalues --- 0.59180 0.80398 0.985311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 R23 R2 R11 1 0.60393 0.59268 -0.14778 -0.14136 -0.13898 D83 R14 D10 D66 D69 1 0.13664 0.12460 -0.10925 -0.10769 -0.10064 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03004 -0.04761 0.00066 -0.10203 2 R2 0.15261 -0.14136 -0.00016 0.00011 3 R3 -0.00054 -0.00491 0.00010 0.00414 4 R4 -0.49767 0.60393 0.00015 0.00798 5 R5 -0.00034 -0.00590 0.00020 0.01000 6 R6 -0.00094 0.00174 0.00008 0.01540 7 R7 -0.00088 0.00052 -0.00002 0.01863 8 R8 0.03750 -0.02646 0.00001 0.02044 9 R9 -0.00093 -0.00082 -0.00013 0.02162 10 R10 -0.00088 0.00560 0.00011 0.02292 11 R11 0.07556 -0.13898 -0.00018 0.03102 12 R12 -0.00054 -0.00132 0.00002 0.03296 13 R13 -0.45378 0.59268 -0.00002 0.03454 14 R14 -0.11592 0.12460 -0.00009 0.03571 15 R15 -0.00051 0.00039 0.00007 0.03892 16 R16 -0.00051 -0.00154 0.00003 0.04023 17 R17 0.00212 -0.00588 -0.00034 0.04355 18 R18 -0.01276 -0.00492 0.00008 0.04914 19 R19 0.00063 -0.00438 0.00014 0.05118 20 R20 0.02066 -0.01189 0.00044 0.06514 21 R21 0.00913 -0.00633 -0.00010 0.07050 22 R22 0.00063 -0.00576 -0.00004 0.07274 23 R23 0.12594 -0.14778 -0.00001 0.07466 24 R24 -0.00039 -0.00611 -0.00003 0.07716 25 R25 -0.00038 -0.01148 -0.00009 0.08581 26 A1 0.00939 0.02964 0.00000 0.08790 27 A2 0.01661 0.01090 -0.00002 0.09223 28 A3 -0.01436 -0.02931 -0.00012 0.09352 29 A4 -0.02558 -0.00299 0.00014 0.10079 30 A5 -0.01310 -0.04118 -0.00005 0.10808 31 A6 0.02737 -0.02619 0.00008 0.11440 32 A7 -0.02971 0.01176 -0.00014 0.12840 33 A8 0.00607 -0.00932 0.00001 0.13665 34 A9 0.01165 0.00175 -0.00004 0.15054 35 A10 0.01052 -0.01074 0.00001 0.15772 36 A11 0.00677 0.00934 0.00008 0.16011 37 A12 -0.00377 -0.00449 -0.00007 0.20597 38 A13 0.02373 0.01503 -0.00005 0.21900 39 A14 0.00181 -0.01267 0.00006 0.24485 40 A15 -0.01562 0.01245 0.00002 0.25001 41 A16 -0.00627 -0.02463 -0.00113 0.27421 42 A17 -0.00797 0.01022 -0.00014 0.27882 43 A18 0.00349 -0.00260 0.00107 0.29535 44 A19 -0.00604 0.02638 -0.00035 0.31340 45 A20 -0.01671 -0.01581 -0.00010 0.33997 46 A21 -0.00420 -0.04314 -0.00045 0.36557 47 A22 0.02154 0.02130 -0.00002 0.37010 48 A23 0.00323 -0.01831 -0.00004 0.37203 49 A24 0.00335 -0.02238 -0.00007 0.37229 50 A25 -0.03524 -0.00168 -0.00001 0.37231 51 A26 0.01791 0.03083 0.00015 0.37242 52 A27 0.01800 -0.02776 0.00004 0.37251 53 A28 0.03310 0.01982 0.00007 0.37256 54 A29 -0.01653 0.01316 0.00007 0.37274 55 A30 -0.01747 -0.03042 -0.00063 0.37498 56 A31 -0.00541 -0.00623 -0.00039 0.38266 57 A32 0.00453 -0.00290 0.00010 0.38449 58 A33 0.00113 0.00920 0.00027 0.41253 59 A34 0.01700 -0.02146 -0.00026 0.47900 60 A35 0.01719 -0.01008 0.00015 0.51097 61 A36 -0.00723 0.00158 -0.00056 0.59180 62 A37 -0.01018 0.00832 0.00021 0.80398 63 A38 0.09468 -0.04007 0.00006 0.98531 64 A39 0.01867 -0.02328 0.000001000.00000 65 A40 -0.07383 -0.03362 0.000001000.00000 66 A41 -0.04531 0.02411 0.000001000.00000 67 A42 -0.00055 -0.00343 0.000001000.00000 68 A43 0.03399 0.02656 0.000001000.00000 69 A44 -0.08302 -0.00935 0.000001000.00000 70 A45 0.01935 -0.02282 0.000001000.00000 71 A46 0.06607 -0.07977 0.000001000.00000 72 A47 0.01573 0.01418 0.000001000.00000 73 A48 0.01432 0.01482 0.000001000.00000 74 A49 -0.03674 0.02870 0.000001000.00000 75 D1 0.02474 0.09147 0.000001000.00000 76 D2 0.02362 0.07884 0.000001000.00000 77 D3 0.02861 0.06925 0.000001000.00000 78 D4 0.02924 -0.01132 0.000001000.00000 79 D5 0.02812 -0.02394 0.000001000.00000 80 D6 0.03311 -0.03353 0.000001000.00000 81 D7 0.00265 0.03156 0.000001000.00000 82 D8 0.00153 0.01893 0.000001000.00000 83 D9 0.00652 0.00934 0.000001000.00000 84 D10 -0.05015 -0.10925 0.000001000.00000 85 D11 -0.05779 -0.09512 0.000001000.00000 86 D12 -0.04520 0.00082 0.000001000.00000 87 D13 -0.05284 0.01495 0.000001000.00000 88 D14 -0.02746 -0.05651 0.000001000.00000 89 D15 -0.03510 -0.04238 0.000001000.00000 90 D16 -0.09154 0.00256 0.000001000.00000 91 D17 -0.10228 0.00708 0.000001000.00000 92 D18 -0.11268 0.00301 0.000001000.00000 93 D19 -0.08690 0.02025 0.000001000.00000 94 D20 -0.09763 0.02478 0.000001000.00000 95 D21 -0.10804 0.02071 0.000001000.00000 96 D22 -0.11032 0.00173 0.000001000.00000 97 D23 -0.12106 0.00626 0.000001000.00000 98 D24 -0.13146 0.00219 0.000001000.00000 99 D25 0.00043 0.00825 0.000001000.00000 100 D26 0.00923 -0.02217 0.000001000.00000 101 D27 0.00562 -0.02554 0.000001000.00000 102 D28 0.00464 0.01997 0.000001000.00000 103 D29 0.01344 -0.01045 0.000001000.00000 104 D30 0.00983 -0.01382 0.000001000.00000 105 D31 -0.00072 0.02628 0.000001000.00000 106 D32 0.00808 -0.00414 0.000001000.00000 107 D33 0.00447 -0.00751 0.000001000.00000 108 D34 0.03412 -0.09206 0.000001000.00000 109 D35 0.03544 0.00110 0.000001000.00000 110 D36 0.03401 -0.04948 0.000001000.00000 111 D37 0.02126 -0.06838 0.000001000.00000 112 D38 0.02258 0.02477 0.000001000.00000 113 D39 0.02115 -0.02581 0.000001000.00000 114 D40 0.02477 -0.05702 0.000001000.00000 115 D41 0.02609 0.03614 0.000001000.00000 116 D42 0.02466 -0.01444 0.000001000.00000 117 D43 -0.06183 0.08618 0.000001000.00000 118 D44 -0.06796 0.07972 0.000001000.00000 119 D45 -0.05461 -0.00235 0.000001000.00000 120 D46 -0.06074 -0.00881 0.000001000.00000 121 D47 -0.06609 0.02995 0.000001000.00000 122 D48 -0.07222 0.02349 0.000001000.00000 123 D49 -0.10284 0.02096 0.000001000.00000 124 D50 -0.09793 0.01832 0.000001000.00000 125 D51 -0.11008 0.00781 0.000001000.00000 126 D52 -0.09643 0.00498 0.000001000.00000 127 D53 -0.09152 0.00234 0.000001000.00000 128 D54 -0.10367 -0.00816 0.000001000.00000 129 D55 -0.12025 -0.00766 0.000001000.00000 130 D56 -0.11533 -0.01030 0.000001000.00000 131 D57 -0.12748 -0.02080 0.000001000.00000 132 D58 0.08455 0.02042 0.000001000.00000 133 D59 0.09209 0.00200 0.000001000.00000 134 D60 0.09067 0.03275 0.000001000.00000 135 D61 0.09821 0.01433 0.000001000.00000 136 D62 0.03859 -0.03449 0.000001000.00000 137 D63 0.01780 -0.04018 0.000001000.00000 138 D64 0.02797 -0.01092 0.000001000.00000 139 D65 0.03518 0.01329 0.000001000.00000 140 D66 0.05890 -0.10769 0.000001000.00000 141 D67 0.05426 -0.00387 0.000001000.00000 142 D68 0.06147 0.02034 0.000001000.00000 143 D69 0.08518 -0.10064 0.000001000.00000 144 D70 -0.09507 0.04191 0.000001000.00000 145 D71 -0.11411 0.02690 0.000001000.00000 146 D72 0.07305 0.00052 0.000001000.00000 147 D73 0.11714 -0.03338 0.000001000.00000 148 D74 0.10319 0.06524 0.000001000.00000 149 D75 0.09704 0.01958 0.000001000.00000 150 D76 0.14113 -0.01432 0.000001000.00000 151 D77 0.12718 0.08430 0.000001000.00000 152 D78 0.08428 -0.01876 0.000001000.00000 153 D79 0.00532 -0.03276 0.000001000.00000 154 D80 -0.00176 0.09200 0.000001000.00000 155 D81 -0.01107 0.02588 0.000001000.00000 156 D82 -0.09004 0.01188 0.000001000.00000 157 D83 -0.09711 0.13664 0.000001000.00000 158 D84 0.01766 -0.06961 0.000001000.00000 159 D85 -0.06131 -0.08361 0.000001000.00000 160 D86 -0.06838 0.04115 0.000001000.00000 RFO step: Lambda0=4.245297405D-06 Lambda=-1.38695394D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06109149 RMS(Int)= 0.00185072 Iteration 2 RMS(Cart)= 0.00240470 RMS(Int)= 0.00046986 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00046985 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81938 -0.00118 0.00000 -0.01754 -0.01750 2.80189 R2 2.63154 0.00004 0.00000 0.00616 0.00636 2.63790 R3 2.08326 -0.00013 0.00000 -0.00036 -0.00036 2.08289 R4 4.09041 0.00040 0.00000 -0.00176 -0.00193 4.08848 R5 2.88013 -0.00085 0.00000 -0.00940 -0.00938 2.87075 R6 2.12857 -0.00029 0.00000 -0.00373 -0.00373 2.12484 R7 2.12143 -0.00023 0.00000 -0.00098 -0.00098 2.12045 R8 2.81662 -0.00005 0.00000 -0.00397 -0.00399 2.81262 R9 2.12781 -0.00008 0.00000 0.00061 0.00061 2.12841 R10 2.12159 -0.00008 0.00000 -0.00203 -0.00203 2.11956 R11 2.63173 0.00001 0.00000 0.00765 0.00781 2.63955 R12 2.08323 0.00003 0.00000 0.00066 0.00066 2.08389 R13 4.08479 0.00045 0.00000 -0.00337 -0.00345 4.08135 R14 2.63973 0.00039 0.00000 0.00427 0.00466 2.64439 R15 2.07988 0.00011 0.00000 0.00123 0.00123 2.08111 R16 2.07959 0.00012 0.00000 0.00179 0.00179 2.08138 R17 2.66223 0.00008 0.00000 -0.00049 -0.00028 2.66195 R18 2.81452 -0.00032 0.00000 -0.00344 -0.00356 2.81095 R19 2.30662 -0.00004 0.00000 -0.00017 -0.00017 2.30645 R20 2.66243 0.00002 0.00000 0.00046 0.00072 2.66315 R21 2.81457 -0.00011 0.00000 -0.00417 -0.00421 2.81036 R22 2.30634 0.00025 0.00000 0.00172 0.00172 2.30806 R23 2.66273 -0.00085 0.00000 -0.00217 -0.00286 2.65987 R24 2.06574 -0.00017 0.00000 -0.00148 -0.00148 2.06426 R25 2.06555 -0.00020 0.00000 -0.00028 -0.00028 2.06527 A1 2.09138 0.00006 0.00000 0.01438 0.01363 2.10501 A2 2.03005 -0.00005 0.00000 -0.00696 -0.00647 2.02358 A3 1.65806 -0.00005 0.00000 -0.00920 -0.00954 1.64852 A4 2.09555 -0.00005 0.00000 -0.00190 -0.00172 2.09383 A5 1.68690 0.00006 0.00000 -0.00983 -0.00978 1.67712 A6 1.70746 0.00008 0.00000 0.00498 0.00528 1.71274 A7 1.98179 0.00030 0.00000 0.00667 0.00435 1.98613 A8 1.87497 -0.00013 0.00000 0.00587 0.00649 1.88145 A9 1.92170 -0.00010 0.00000 -0.00711 -0.00632 1.91538 A10 1.90457 -0.00009 0.00000 -0.00210 -0.00137 1.90319 A11 1.91817 -0.00008 0.00000 -0.00273 -0.00212 1.91605 A12 1.85800 0.00009 0.00000 -0.00081 -0.00115 1.85685 A13 1.98172 0.00003 0.00000 -0.00031 -0.00273 1.97899 A14 1.90529 -0.00004 0.00000 -0.00283 -0.00217 1.90312 A15 1.91807 -0.00011 0.00000 -0.00099 -0.00024 1.91783 A16 1.87762 0.00001 0.00000 -0.00618 -0.00543 1.87219 A17 1.91948 0.00009 0.00000 0.00669 0.00741 1.92689 A18 1.85704 0.00002 0.00000 0.00369 0.00333 1.86037 A19 2.09647 -0.00007 0.00000 -0.01285 -0.01356 2.08291 A20 2.02926 0.00008 0.00000 0.00460 0.00509 2.03435 A21 1.65077 -0.00012 0.00000 0.00949 0.00904 1.65981 A22 2.09209 -0.00003 0.00000 0.00165 0.00178 2.09387 A23 1.68644 0.00018 0.00000 0.01215 0.01224 1.69868 A24 1.71311 0.00001 0.00000 -0.00485 -0.00458 1.70853 A25 2.06550 -0.00032 0.00000 -0.00795 -0.00853 2.05697 A26 2.10542 0.00021 0.00000 0.00453 0.00481 2.11022 A27 2.09961 0.00011 0.00000 0.00319 0.00347 2.10308 A28 2.06261 -0.00007 0.00000 0.00121 0.00065 2.06327 A29 2.10737 0.00008 0.00000 -0.00178 -0.00150 2.10587 A30 2.10065 -0.00001 0.00000 -0.00066 -0.00043 2.10023 A31 1.90295 -0.00005 0.00000 0.00023 -0.00019 1.90276 A32 2.02812 0.00010 0.00000 0.00017 0.00038 2.02850 A33 2.35206 -0.00005 0.00000 -0.00039 -0.00018 2.35188 A34 1.88438 -0.00012 0.00000 0.00076 0.00066 1.88504 A35 1.90299 -0.00015 0.00000 -0.00269 -0.00298 1.90000 A36 2.02797 0.00015 0.00000 0.00093 0.00108 2.02904 A37 2.35218 0.00000 0.00000 0.00177 0.00192 2.35409 A38 1.74552 -0.00005 0.00000 -0.02923 -0.02844 1.71708 A39 1.87756 -0.00002 0.00000 0.01187 0.01054 1.88809 A40 1.54885 0.00002 0.00000 0.01240 0.01293 1.56178 A41 1.86710 0.00018 0.00000 0.00338 0.00350 1.87060 A42 2.10296 -0.00004 0.00000 0.00626 0.00634 2.10930 A43 2.20136 -0.00012 0.00000 -0.00861 -0.00873 2.19263 A44 1.74491 -0.00006 0.00000 0.03718 0.03794 1.78286 A45 1.87768 0.00005 0.00000 -0.01202 -0.01350 1.86418 A46 1.54025 0.00006 0.00000 -0.00192 -0.00140 1.53885 A47 1.86728 0.00015 0.00000 -0.00130 -0.00117 1.86611 A48 2.10565 -0.00007 0.00000 -0.00545 -0.00564 2.10001 A49 2.20340 -0.00011 0.00000 -0.00329 -0.00339 2.20001 D1 -0.57528 -0.00005 0.00000 0.09441 0.09446 -0.48082 D2 1.53230 -0.00006 0.00000 0.10001 0.10002 1.63232 D3 -2.73441 -0.00008 0.00000 0.09859 0.09893 -2.63549 D4 2.94868 0.00006 0.00000 0.07975 0.07963 3.02831 D5 -1.22693 0.00004 0.00000 0.08535 0.08519 -1.14174 D6 0.78955 0.00002 0.00000 0.08392 0.08410 0.87364 D7 1.18078 0.00001 0.00000 0.08023 0.07978 1.26056 D8 -2.99483 -0.00001 0.00000 0.08582 0.08534 -2.90949 D9 -0.97835 -0.00003 0.00000 0.08440 0.08424 -0.89411 D10 0.59020 -0.00004 0.00000 -0.01841 -0.01862 0.57158 D11 -2.72032 0.00000 0.00000 -0.02668 -0.02697 -2.74729 D12 -2.94818 -0.00014 0.00000 -0.00411 -0.00405 -2.95223 D13 0.02448 -0.00010 0.00000 -0.01239 -0.01239 0.01209 D14 -1.14941 -0.00003 0.00000 -0.00481 -0.00430 -1.15370 D15 1.82325 0.00001 0.00000 -0.01309 -0.01264 1.81061 D16 -3.05298 -0.00011 0.00000 0.05154 0.05228 -3.00070 D17 -1.10649 0.00004 0.00000 0.06158 0.06210 -1.04439 D18 1.12142 -0.00004 0.00000 0.05486 0.05531 1.17673 D19 -0.94366 -0.00004 0.00000 0.06281 0.06285 -0.88081 D20 1.00284 0.00011 0.00000 0.07286 0.07266 1.07550 D21 -3.05244 0.00002 0.00000 0.06614 0.06588 -2.98656 D22 1.18007 -0.00006 0.00000 0.05966 0.05994 1.24001 D23 3.12657 0.00009 0.00000 0.06970 0.06975 -3.08687 D24 -0.92871 0.00000 0.00000 0.06299 0.06296 -0.86575 D25 0.01983 -0.00004 0.00000 -0.12613 -0.12621 -0.10638 D26 2.11449 -0.00004 0.00000 -0.13617 -0.13637 1.97812 D27 -2.13819 -0.00010 0.00000 -0.13392 -0.13374 -2.27194 D28 -2.07100 -0.00001 0.00000 -0.13643 -0.13633 -2.20733 D29 0.02367 0.00000 0.00000 -0.14647 -0.14650 -0.12283 D30 2.05417 -0.00007 0.00000 -0.14422 -0.14387 1.91030 D31 2.18088 -0.00001 0.00000 -0.13270 -0.13296 2.04792 D32 -2.00763 -0.00001 0.00000 -0.14274 -0.14313 -2.15076 D33 0.02287 -0.00007 0.00000 -0.14048 -0.14050 -0.11763 D34 0.54322 0.00017 0.00000 0.09874 0.09851 0.64173 D35 -2.97924 0.00008 0.00000 0.08090 0.08096 -2.89828 D36 -1.20889 0.00005 0.00000 0.08119 0.08147 -1.12743 D37 -1.56707 0.00019 0.00000 0.10680 0.10669 -1.46038 D38 1.19365 0.00011 0.00000 0.08896 0.08914 1.28280 D39 2.96400 0.00007 0.00000 0.08925 0.08965 3.05365 D40 2.70047 0.00012 0.00000 0.10234 0.10188 2.80235 D41 -0.82200 0.00004 0.00000 0.08450 0.08433 -0.73766 D42 0.94835 0.00000 0.00000 0.08479 0.08484 1.03319 D43 -0.57976 -0.00003 0.00000 -0.01922 -0.01892 -0.59867 D44 2.73159 0.00000 0.00000 -0.01796 -0.01752 2.71407 D45 2.95639 0.00004 0.00000 -0.00122 -0.00132 2.95507 D46 -0.01545 0.00006 0.00000 0.00004 0.00007 -0.01538 D47 1.15211 -0.00008 0.00000 -0.00342 -0.00397 1.14813 D48 -1.81973 -0.00005 0.00000 -0.00216 -0.00258 -1.82231 D49 3.05442 -0.00009 0.00000 0.05242 0.05180 3.10623 D50 1.10792 -0.00026 0.00000 0.05697 0.05646 1.16438 D51 -1.12104 -0.00013 0.00000 0.05886 0.05832 -1.06272 D52 0.94134 -0.00003 0.00000 0.06179 0.06181 1.00315 D53 -1.00517 -0.00020 0.00000 0.06634 0.06648 -0.93869 D54 3.04906 -0.00007 0.00000 0.06823 0.06833 3.11739 D55 -1.17996 -0.00004 0.00000 0.05826 0.05808 -1.12188 D56 -3.12646 -0.00021 0.00000 0.06281 0.06274 -3.06373 D57 0.92776 -0.00008 0.00000 0.06470 0.06459 0.99236 D58 -0.00040 0.00010 0.00000 -0.01794 -0.01784 -0.01824 D59 -2.97374 0.00005 0.00000 -0.00958 -0.00942 -2.98315 D60 2.97202 0.00009 0.00000 -0.01906 -0.01909 2.95293 D61 -0.00131 0.00004 0.00000 -0.01070 -0.01066 -0.01198 D62 0.01264 0.00000 0.00000 -0.03094 -0.03123 -0.01859 D63 -3.11905 0.00000 0.00000 -0.03156 -0.03198 3.13215 D64 1.94592 0.00008 0.00000 0.03251 0.03156 1.97748 D65 -0.00868 0.00001 0.00000 0.03115 0.03129 0.02261 D66 -2.69824 0.00010 0.00000 0.05157 0.05152 -2.64672 D67 -1.20819 0.00008 0.00000 0.03329 0.03251 -1.17567 D68 3.12040 0.00001 0.00000 0.03193 0.03225 -3.13054 D69 0.43083 0.00010 0.00000 0.05236 0.05248 0.48331 D70 -0.01177 -0.00001 0.00000 0.01936 0.01963 0.00786 D71 3.12031 0.00003 0.00000 0.02010 0.02048 3.14079 D72 -1.94833 0.00000 0.00000 -0.00210 -0.00118 -1.94951 D73 0.00633 0.00002 0.00000 0.00021 0.00005 0.00638 D74 2.68590 0.00001 0.00000 -0.00048 -0.00050 2.68541 D75 1.20528 -0.00005 0.00000 -0.00301 -0.00224 1.20305 D76 -3.12325 -0.00004 0.00000 -0.00070 -0.00101 -3.12426 D77 -0.44367 -0.00004 0.00000 -0.00139 -0.00156 -0.44523 D78 0.00195 -0.00001 0.00000 -0.08156 -0.08146 -0.07951 D79 1.86366 0.00000 0.00000 -0.04517 -0.04483 1.81883 D80 -1.76266 -0.00008 0.00000 -0.06775 -0.06726 -1.82991 D81 -1.86031 -0.00003 0.00000 -0.05494 -0.05519 -1.91550 D82 0.00139 -0.00002 0.00000 -0.01854 -0.01856 -0.01716 D83 2.65827 -0.00009 0.00000 -0.04112 -0.04099 2.61728 D84 1.77688 -0.00006 0.00000 -0.05958 -0.06001 1.71687 D85 -2.64460 -0.00005 0.00000 -0.02318 -0.02338 -2.66798 D86 0.01228 -0.00013 0.00000 -0.04576 -0.04581 -0.03353 Item Value Threshold Converged? Maximum Force 0.001184 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.232210 0.001800 NO RMS Displacement 0.061082 0.001200 NO Predicted change in Energy=-9.476512D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.570314 -0.544168 -1.454045 2 6 0 -3.254204 -1.204116 -1.629281 3 6 0 -2.077842 -0.354808 -1.179153 4 6 0 -2.463834 1.027394 -0.784448 5 6 0 -3.674407 1.236562 -0.119783 6 6 0 -4.756642 0.416824 -0.458878 7 1 0 -1.598472 -0.837333 -0.281410 8 1 0 -3.266411 -2.158509 -1.034892 9 1 0 -3.119192 -1.501411 -2.702817 10 1 0 -5.438227 -1.081168 -1.870272 11 1 0 -1.643807 1.756990 -0.678158 12 1 0 -3.820790 2.117087 0.525243 13 1 0 -5.764504 0.638632 -0.073999 14 1 0 -1.296738 -0.327995 -1.983641 15 6 0 -5.442378 1.763961 -2.923831 16 8 0 -4.987324 3.043433 -2.549468 17 6 0 -3.584137 2.989118 -2.430407 18 6 0 -3.127028 1.611675 -2.755066 19 6 0 -4.272165 0.858111 -3.074413 20 1 0 -2.119605 1.431120 -3.136841 21 1 0 -4.313808 0.013341 -3.766544 22 8 0 -6.648846 1.639077 -3.059892 23 8 0 -3.028481 4.028381 -2.109586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482694 0.000000 3 C 2.514724 1.519133 0.000000 4 C 2.712089 2.513576 1.488377 0.000000 5 C 2.398730 2.900355 2.490731 1.396788 0.000000 6 C 1.395916 2.500921 2.879267 2.394945 1.399353 7 H 3.208250 2.166272 1.126308 2.116390 2.938821 8 H 2.117061 1.124417 2.164912 3.294971 3.539829 9 H 2.140444 1.122094 2.172708 3.241063 3.804842 10 H 1.102219 2.200716 3.506769 3.804217 3.398109 11 H 3.802864 3.502308 2.213385 1.102748 2.169323 12 H 3.400242 3.999172 3.471757 2.178084 1.101277 13 H 2.174772 3.480837 3.974892 3.398573 2.174425 14 H 3.323177 2.173668 1.121625 2.153429 3.402221 15 C 2.871972 3.908125 4.342025 3.740482 3.356568 16 O 3.774219 4.678902 4.678770 3.680721 3.300289 17 C 3.796043 4.281807 3.875101 2.795106 2.901480 18 C 2.902307 3.035167 2.729715 2.159756 2.717545 19 C 2.163532 2.716143 3.142966 2.922782 3.038153 20 H 3.569249 3.241068 2.650250 2.411481 3.399691 21 H 2.392543 2.678219 3.439428 3.652889 3.899226 22 O 3.415493 4.653384 5.329806 4.802720 4.201612 23 O 4.869824 5.259341 4.580586 3.328774 3.488666 6 7 8 9 10 6 C 0.000000 7 H 3.402711 0.000000 8 H 3.030663 2.257269 0.000000 9 H 3.375816 2.935439 1.798729 0.000000 10 H 2.168080 4.162651 2.564237 2.499532 0.000000 11 H 3.396155 2.624876 4.253380 4.110132 4.886093 12 H 2.176053 3.783911 4.584984 4.899606 4.310850 13 H 1.101416 4.424626 3.871406 4.299785 2.508140 14 H 3.853646 1.802237 2.851406 2.283738 4.210945 15 C 2.891540 5.340854 4.867102 4.013564 3.033935 16 O 3.364946 5.629277 5.684689 4.916202 4.204397 17 C 3.446504 4.816927 5.342890 4.522747 4.507619 18 C 3.058723 3.801723 4.146409 3.113534 3.657308 19 C 2.696382 4.221852 3.777722 2.652316 2.563291 20 H 3.892845 3.683876 4.314950 3.128465 4.350752 21 H 3.361480 4.499206 3.643610 2.202975 2.461324 22 O 3.440874 6.273663 5.473860 4.737998 3.206326 23 O 4.330672 5.390948 6.284042 5.562262 5.654347 11 12 13 14 15 11 H 0.000000 12 H 2.513384 0.000000 13 H 4.312294 2.514547 0.000000 14 H 2.484332 4.317842 4.953992 0.000000 15 C 4.412736 3.827578 3.080856 4.737780 0.000000 16 O 4.041763 3.416544 3.537659 5.030617 1.408642 17 C 2.890225 3.090681 3.978875 4.054015 2.279810 18 C 2.556288 3.390748 3.884741 2.776216 2.326481 19 C 3.668554 3.840089 3.358234 3.383755 1.487493 20 H 2.525410 4.095783 4.826420 2.258643 3.346188 21 H 4.439296 4.805023 4.016266 3.521074 2.246887 22 O 5.544094 4.591251 3.270858 5.802822 1.220522 23 O 3.020848 3.350093 4.808309 4.689649 3.408444 16 17 18 19 20 16 O 0.000000 17 C 1.409276 0.000000 18 C 2.356460 1.487180 0.000000 19 C 2.358527 2.330089 1.407543 0.000000 20 H 3.341911 2.251946 1.092362 2.228397 0.000000 21 H 3.334120 3.342593 2.232981 1.092893 2.687220 22 O 2.234593 3.407536 3.535091 2.501745 4.534665 23 O 2.236221 1.221371 2.503363 3.539527 2.937188 21 22 23 21 H 0.000000 22 O 2.931684 0.000000 23 O 4.529693 4.440597 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 -1.345155 1.368237 0.229869 2 6 0 -2.391197 0.702173 -0.582866 3 6 0 -2.400508 -0.811024 -0.449022 4 6 0 -1.267589 -1.339684 0.358616 5 6 0 -0.823349 -0.618209 1.469085 6 6 0 -0.875076 0.778701 1.404627 7 1 0 -3.352480 -1.128840 0.062165 8 1 0 -3.388763 1.105522 -0.256544 9 1 0 -2.271905 0.987274 -1.661560 10 1 0 -1.233059 2.453832 0.075584 11 1 0 -1.081971 -2.424924 0.296540 12 1 0 -0.299229 -1.120468 2.297242 13 1 0 -0.400949 1.389681 2.188861 14 1 0 -2.409838 -1.283895 -1.466051 15 6 0 1.478249 1.129113 -0.238563 16 8 0 2.164612 -0.019384 0.202040 17 6 0 1.454429 -1.150555 -0.247573 18 6 0 0.266596 -0.697153 -1.019054 19 6 0 0.288400 0.710200 -1.026856 20 1 0 -0.175225 -1.331004 -1.791246 21 1 0 -0.105394 1.355192 -1.816367 22 8 0 1.963421 2.202786 0.080040 23 8 0 1.923220 -2.237547 0.053144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580921 0.8588256 0.6515663 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7376485065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.012249 0.000619 -0.000039 Ang= 1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.511455081959E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005821338 0.005589480 0.002334915 2 6 0.002967824 -0.003561746 -0.001178435 3 6 0.002150711 0.000230874 0.000601781 4 6 -0.002588881 0.002418600 0.001946646 5 6 0.000260825 -0.002146399 -0.002498652 6 6 0.001854354 0.000369882 -0.001192018 7 1 0.000506592 -0.000061010 0.000036706 8 1 -0.000015602 -0.001144371 0.000735519 9 1 0.000346156 -0.000945285 -0.000874380 10 1 -0.000716808 0.000176463 0.000273857 11 1 -0.000278289 -0.000202990 -0.000052159 12 1 0.000158253 -0.000799782 -0.000386624 13 1 0.000684433 -0.000367929 -0.000062206 14 1 0.000384401 0.000306293 -0.000202260 15 6 -0.001472751 0.000602269 -0.000477454 16 8 -0.000320125 0.000640286 0.001267889 17 6 0.000083523 0.002010065 -0.000210449 18 6 0.002179954 0.000204710 0.000505358 19 6 0.000134803 -0.002076999 -0.000130684 20 1 0.000693987 0.000274954 0.000271448 21 1 -0.000165426 -0.000304954 -0.000114668 22 8 -0.000192342 0.000199752 -0.000170642 23 8 -0.000834256 -0.001412164 -0.000423486 ------------------------------------------------------------------- Cartesian Forces: Max 0.005821338 RMS 0.001519000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006228784 RMS 0.000814118 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 25 27 28 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 --- -0.10236 0.00053 0.00198 0.00726 0.01003 Eigenvalues --- 0.01505 0.01769 0.02022 0.02178 0.02300 Eigenvalues --- 0.03083 0.03331 0.03476 0.03551 0.03878 Eigenvalues --- 0.03963 0.04407 0.04901 0.05132 0.06530 Eigenvalues --- 0.07017 0.07297 0.07451 0.07685 0.08566 Eigenvalues --- 0.08718 0.09231 0.09331 0.10046 0.10831 Eigenvalues --- 0.11447 0.12878 0.13693 0.15056 0.15753 Eigenvalues --- 0.15999 0.20552 0.21899 0.24484 0.25001 Eigenvalues --- 0.27821 0.27970 0.29933 0.31429 0.34058 Eigenvalues --- 0.36648 0.37011 0.37203 0.37229 0.37231 Eigenvalues --- 0.37245 0.37255 0.37258 0.37275 0.37699 Eigenvalues --- 0.38331 0.38447 0.41401 0.48277 0.51178 Eigenvalues --- 0.59282 0.80427 0.985631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 R23 R11 D83 1 0.60318 0.59136 -0.14993 -0.13849 0.13806 R2 R14 D10 D66 D69 1 -0.13686 0.12487 -0.11356 -0.11054 -0.10451 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02984 -0.05215 -0.00068 -0.10236 2 R2 0.14995 -0.13686 0.00033 0.00053 3 R3 -0.00002 -0.00474 0.00059 0.00198 4 R4 -0.49337 0.60318 0.00039 0.00726 5 R5 -0.00060 -0.00988 0.00014 0.01003 6 R6 -0.00004 0.00095 -0.00002 0.01505 7 R7 -0.00004 -0.00032 0.00010 0.01769 8 R8 0.03647 -0.02591 0.00002 0.02022 9 R9 -0.00004 -0.00160 -0.00015 0.02178 10 R10 -0.00004 0.00522 0.00013 0.02300 11 R11 0.07607 -0.13849 0.00002 0.03083 12 R12 -0.00003 -0.00141 0.00052 0.03331 13 R13 -0.45062 0.59136 0.00018 0.03476 14 R14 -0.11680 0.12487 0.00033 0.03551 15 R15 -0.00002 0.00100 -0.00012 0.03878 16 R16 -0.00002 -0.00092 0.00025 0.03963 17 R17 0.00181 -0.00587 -0.00008 0.04407 18 R18 -0.01324 -0.00676 0.00000 0.04901 19 R19 0.00003 -0.00419 -0.00007 0.05132 20 R20 0.02025 -0.01132 0.00009 0.06530 21 R21 0.00810 -0.00587 -0.00011 0.07017 22 R22 0.00003 -0.00460 0.00067 0.07297 23 R23 0.12617 -0.14993 -0.00018 0.07451 24 R24 -0.00002 -0.00623 -0.00003 0.07685 25 R25 -0.00002 -0.01194 0.00006 0.08566 26 A1 0.01014 0.02882 -0.00012 0.08718 27 A2 0.01644 0.00977 -0.00005 0.09231 28 A3 -0.01604 -0.03166 0.00028 0.09331 29 A4 -0.02427 -0.00251 0.00001 0.10046 30 A5 -0.01355 -0.04088 0.00015 0.10831 31 A6 0.02460 -0.02411 -0.00066 0.11447 32 A7 -0.02714 0.01020 0.00021 0.12878 33 A8 0.00581 -0.01042 0.00019 0.13693 34 A9 0.01051 0.00303 0.00001 0.15056 35 A10 0.01029 -0.00975 -0.00013 0.15753 36 A11 0.00588 0.01008 -0.00008 0.15999 37 A12 -0.00393 -0.00467 -0.00048 0.20552 38 A13 0.02143 0.01949 0.00056 0.21899 39 A14 0.00298 -0.01331 0.00025 0.24484 40 A15 -0.01505 0.01045 -0.00014 0.25001 41 A16 -0.00616 -0.02469 0.00264 0.27821 42 A17 -0.00640 0.00841 0.00371 0.27970 43 A18 0.00257 -0.00295 -0.00499 0.29933 44 A19 -0.00541 0.02773 0.00286 0.31429 45 A20 -0.01556 -0.01604 0.00343 0.34058 46 A21 -0.00580 -0.04172 0.00194 0.36648 47 A22 0.02140 0.02211 0.00029 0.37011 48 A23 0.00275 -0.01966 0.00012 0.37203 49 A24 0.00118 -0.02356 -0.00005 0.37229 50 A25 -0.03250 -0.00327 -0.00002 0.37231 51 A26 0.01666 0.03201 -0.00036 0.37245 52 A27 0.01651 -0.02661 0.00018 0.37255 53 A28 0.03257 0.01993 0.00047 0.37258 54 A29 -0.01660 0.01461 -0.00009 0.37275 55 A30 -0.01701 -0.03049 0.00419 0.37699 56 A31 -0.00516 -0.00751 0.00125 0.38331 57 A32 0.00303 -0.00176 0.00005 0.38447 58 A33 0.00235 0.00932 -0.00261 0.41401 59 A34 0.01833 -0.02188 0.00016 0.48277 60 A35 0.01625 -0.01027 -0.00219 0.51178 61 A36 -0.00812 0.00240 0.00031 0.59282 62 A37 -0.00833 0.00770 -0.00135 0.80427 63 A38 0.08987 -0.03599 -0.00024 0.98563 64 A39 0.02119 -0.02400 0.000001000.00000 65 A40 -0.07637 -0.03894 0.000001000.00000 66 A41 -0.04418 0.02304 0.000001000.00000 67 A42 -0.00065 -0.00374 0.000001000.00000 68 A43 0.03487 0.02894 0.000001000.00000 69 A44 -0.08373 -0.01165 0.000001000.00000 70 A45 0.02174 -0.02243 0.000001000.00000 71 A46 0.06010 -0.07868 0.000001000.00000 72 A47 0.01413 0.01637 0.000001000.00000 73 A48 0.01491 0.01549 0.000001000.00000 74 A49 -0.03373 0.02851 0.000001000.00000 75 D1 0.02958 0.09200 0.000001000.00000 76 D2 0.02934 0.07880 0.000001000.00000 77 D3 0.03341 0.06912 0.000001000.00000 78 D4 0.02804 -0.01191 0.000001000.00000 79 D5 0.02780 -0.02511 0.000001000.00000 80 D6 0.03187 -0.03478 0.000001000.00000 81 D7 0.00564 0.02971 0.000001000.00000 82 D8 0.00540 0.01651 0.000001000.00000 83 D9 0.00948 0.00684 0.000001000.00000 84 D10 -0.05420 -0.11356 0.000001000.00000 85 D11 -0.06240 -0.09098 0.000001000.00000 86 D12 -0.04376 -0.00259 0.000001000.00000 87 D13 -0.05195 0.02000 0.000001000.00000 88 D14 -0.02899 -0.05685 0.000001000.00000 89 D15 -0.03719 -0.03426 0.000001000.00000 90 D16 -0.09591 0.00308 0.000001000.00000 91 D17 -0.10722 0.00836 0.000001000.00000 92 D18 -0.11756 0.00643 0.000001000.00000 93 D19 -0.09049 0.02054 0.000001000.00000 94 D20 -0.10180 0.02582 0.000001000.00000 95 D21 -0.11213 0.02389 0.000001000.00000 96 D22 -0.11347 0.00329 0.000001000.00000 97 D23 -0.12478 0.00857 0.000001000.00000 98 D24 -0.13511 0.00664 0.000001000.00000 99 D25 -0.00238 0.00904 0.000001000.00000 100 D26 0.00562 -0.01889 0.000001000.00000 101 D27 0.00192 -0.02420 0.000001000.00000 102 D28 0.00074 0.02258 0.000001000.00000 103 D29 0.00874 -0.00535 0.000001000.00000 104 D30 0.00505 -0.01066 0.000001000.00000 105 D31 -0.00371 0.02810 0.000001000.00000 106 D32 0.00429 0.00017 0.000001000.00000 107 D33 0.00059 -0.00514 0.000001000.00000 108 D34 0.03283 -0.09203 0.000001000.00000 109 D35 0.03887 0.00175 0.000001000.00000 110 D36 0.03415 -0.05010 0.000001000.00000 111 D37 0.02013 -0.07045 0.000001000.00000 112 D38 0.02618 0.02332 0.000001000.00000 113 D39 0.02146 -0.02853 0.000001000.00000 114 D40 0.02390 -0.05746 0.000001000.00000 115 D41 0.02995 0.03632 0.000001000.00000 116 D42 0.02523 -0.01553 0.000001000.00000 117 D43 -0.05614 0.08329 0.000001000.00000 118 D44 -0.06204 0.07205 0.000001000.00000 119 D45 -0.05362 -0.00502 0.000001000.00000 120 D46 -0.05952 -0.01626 0.000001000.00000 121 D47 -0.06254 0.02920 0.000001000.00000 122 D48 -0.06844 0.01796 0.000001000.00000 123 D49 -0.10846 0.02163 0.000001000.00000 124 D50 -0.10315 0.01811 0.000001000.00000 125 D51 -0.11480 0.00853 0.000001000.00000 126 D52 -0.10224 0.00518 0.000001000.00000 127 D53 -0.09693 0.00166 0.000001000.00000 128 D54 -0.10858 -0.00792 0.000001000.00000 129 D55 -0.12538 -0.00739 0.000001000.00000 130 D56 -0.12007 -0.01091 0.000001000.00000 131 D57 -0.13171 -0.02049 0.000001000.00000 132 D58 0.08177 0.02450 0.000001000.00000 133 D59 0.08992 -0.00274 0.000001000.00000 134 D60 0.08769 0.04168 0.000001000.00000 135 D61 0.09584 0.01444 0.000001000.00000 136 D62 0.04101 -0.02989 0.000001000.00000 137 D63 0.02051 -0.03476 0.000001000.00000 138 D64 0.02596 -0.01408 0.000001000.00000 139 D65 0.03171 0.00971 0.000001000.00000 140 D66 0.05066 -0.11054 0.000001000.00000 141 D67 0.05184 -0.00805 0.000001000.00000 142 D68 0.05759 0.01574 0.000001000.00000 143 D69 0.07654 -0.10451 0.000001000.00000 144 D70 -0.09570 0.03897 0.000001000.00000 145 D71 -0.11502 0.02171 0.000001000.00000 146 D72 0.06997 0.00069 0.000001000.00000 147 D73 0.11574 -0.03294 0.000001000.00000 148 D74 0.10541 0.06938 0.000001000.00000 149 D75 0.09437 0.02260 0.000001000.00000 150 D76 0.14014 -0.01103 0.000001000.00000 151 D77 0.12981 0.09129 0.000001000.00000 152 D78 0.08323 -0.01121 0.000001000.00000 153 D79 0.00402 -0.02694 0.000001000.00000 154 D80 0.00189 0.09736 0.000001000.00000 155 D81 -0.00820 0.02949 0.000001000.00000 156 D82 -0.08742 0.01376 0.000001000.00000 157 D83 -0.08955 0.13806 0.000001000.00000 158 D84 0.01643 -0.06788 0.000001000.00000 159 D85 -0.06278 -0.08361 0.000001000.00000 160 D86 -0.06491 0.04068 0.000001000.00000 RFO step: Lambda0=4.469055343D-06 Lambda=-5.93777307D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03588048 RMS(Int)= 0.00062656 Iteration 2 RMS(Cart)= 0.00081228 RMS(Int)= 0.00016077 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00016077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80189 0.00623 0.00000 0.01601 0.01602 2.81790 R2 2.63790 -0.00269 0.00000 -0.00639 -0.00631 2.63159 R3 2.08289 0.00038 0.00000 0.00033 0.00033 2.08322 R4 4.08848 -0.00021 0.00000 0.00139 0.00131 4.08979 R5 2.87075 0.00249 0.00000 0.00800 0.00801 2.87875 R6 2.12484 0.00136 0.00000 0.00308 0.00308 2.12792 R7 2.12045 0.00113 0.00000 0.00129 0.00129 2.12174 R8 2.81262 0.00162 0.00000 0.00454 0.00453 2.81716 R9 2.12841 0.00027 0.00000 -0.00018 -0.00018 2.12824 R10 2.11956 0.00042 0.00000 0.00148 0.00148 2.12105 R11 2.63955 -0.00252 0.00000 -0.00710 -0.00704 2.63250 R12 2.08389 -0.00035 0.00000 -0.00061 -0.00061 2.08328 R13 4.08135 -0.00033 0.00000 0.00203 0.00202 4.08337 R14 2.64439 -0.00193 0.00000 -0.00491 -0.00476 2.63963 R15 2.08111 -0.00089 0.00000 -0.00144 -0.00144 2.07967 R16 2.08138 -0.00072 0.00000 -0.00161 -0.00161 2.07976 R17 2.66195 0.00036 0.00000 0.00050 0.00056 2.66251 R18 2.81095 0.00204 0.00000 0.00387 0.00382 2.81477 R19 2.30645 0.00019 0.00000 -0.00003 -0.00003 2.30642 R20 2.66315 0.00017 0.00000 -0.00053 -0.00044 2.66271 R21 2.81036 0.00121 0.00000 0.00359 0.00359 2.81395 R22 2.30806 -0.00169 0.00000 -0.00184 -0.00184 2.30622 R23 2.65987 0.00215 0.00000 0.00299 0.00274 2.66261 R24 2.06426 0.00050 0.00000 0.00124 0.00124 2.06550 R25 2.06527 0.00031 0.00000 0.00024 0.00024 2.06551 A1 2.10501 -0.00032 0.00000 -0.00764 -0.00789 2.09711 A2 2.02358 0.00007 0.00000 0.00368 0.00383 2.02741 A3 1.64852 0.00059 0.00000 0.00543 0.00533 1.65385 A4 2.09383 0.00019 0.00000 0.00009 0.00014 2.09398 A5 1.67712 -0.00046 0.00000 0.00565 0.00564 1.68276 A6 1.71274 0.00003 0.00000 -0.00083 -0.00071 1.71202 A7 1.98613 -0.00157 0.00000 -0.00276 -0.00352 1.98262 A8 1.88145 0.00053 0.00000 -0.00423 -0.00404 1.87741 A9 1.91538 0.00063 0.00000 0.00408 0.00435 1.91973 A10 1.90319 0.00036 0.00000 0.00089 0.00113 1.90432 A11 1.91605 0.00054 0.00000 0.00203 0.00222 1.91827 A12 1.85685 -0.00042 0.00000 0.00002 -0.00009 1.85676 A13 1.97899 -0.00036 0.00000 0.00240 0.00162 1.98061 A14 1.90312 0.00010 0.00000 0.00076 0.00095 1.90407 A15 1.91783 0.00044 0.00000 0.00093 0.00118 1.91901 A16 1.87219 -0.00001 0.00000 0.00225 0.00251 1.87470 A17 1.92689 0.00001 0.00000 -0.00408 -0.00387 1.92302 A18 1.86037 -0.00017 0.00000 -0.00247 -0.00258 1.85778 A19 2.08291 0.00002 0.00000 0.00753 0.00731 2.09022 A20 2.03435 -0.00042 0.00000 -0.00323 -0.00307 2.03128 A21 1.65981 0.00109 0.00000 -0.00320 -0.00335 1.65647 A22 2.09387 0.00036 0.00000 -0.00081 -0.00076 2.09310 A23 1.69868 -0.00079 0.00000 -0.00687 -0.00686 1.69182 A24 1.70853 -0.00016 0.00000 0.00155 0.00164 1.71018 A25 2.05697 0.00162 0.00000 0.00662 0.00642 2.06338 A26 2.11022 -0.00077 0.00000 -0.00341 -0.00331 2.10691 A27 2.10308 -0.00085 0.00000 -0.00304 -0.00294 2.10014 A28 2.06327 0.00054 0.00000 0.00066 0.00048 2.06374 A29 2.10587 -0.00031 0.00000 0.00039 0.00048 2.10634 A30 2.10023 -0.00022 0.00000 -0.00013 -0.00006 2.10017 A31 1.90276 0.00019 0.00000 0.00025 0.00008 1.90284 A32 2.02850 -0.00029 0.00000 -0.00043 -0.00034 2.02815 A33 2.35188 0.00010 0.00000 0.00020 0.00028 2.35216 A34 1.88504 -0.00004 0.00000 -0.00047 -0.00053 1.88451 A35 1.90000 0.00088 0.00000 0.00280 0.00269 1.90269 A36 2.02904 -0.00052 0.00000 -0.00091 -0.00086 2.02819 A37 2.35409 -0.00035 0.00000 -0.00188 -0.00182 2.35227 A38 1.71708 0.00036 0.00000 0.01808 0.01837 1.73545 A39 1.88809 -0.00024 0.00000 -0.00597 -0.00644 1.88165 A40 1.56178 -0.00018 0.00000 -0.01079 -0.01059 1.55119 A41 1.87060 -0.00073 0.00000 -0.00293 -0.00290 1.86770 A42 2.10930 -0.00005 0.00000 -0.00418 -0.00413 2.10517 A43 2.19263 0.00083 0.00000 0.00736 0.00732 2.19995 A44 1.78286 -0.00013 0.00000 -0.02432 -0.02404 1.75882 A45 1.86418 -0.00008 0.00000 0.00929 0.00874 1.87292 A46 1.53885 0.00018 0.00000 0.00239 0.00256 1.54141 A47 1.86611 -0.00029 0.00000 0.00082 0.00088 1.86699 A48 2.10001 -0.00020 0.00000 0.00188 0.00182 2.10183 A49 2.20001 0.00050 0.00000 0.00278 0.00275 2.20276 D1 -0.48082 0.00011 0.00000 -0.05393 -0.05390 -0.53472 D2 1.63232 -0.00007 0.00000 -0.05755 -0.05755 1.57477 D3 -2.63549 0.00006 0.00000 -0.05771 -0.05760 -2.69308 D4 3.02831 0.00023 0.00000 -0.04284 -0.04287 2.98544 D5 -1.14174 0.00005 0.00000 -0.04647 -0.04651 -1.18825 D6 0.87364 0.00018 0.00000 -0.04663 -0.04657 0.82708 D7 1.26056 -0.00012 0.00000 -0.04534 -0.04549 1.21506 D8 -2.90949 -0.00030 0.00000 -0.04896 -0.04914 -2.95863 D9 -0.89411 -0.00017 0.00000 -0.04912 -0.04919 -0.94330 D10 0.57158 0.00019 0.00000 0.00992 0.00987 0.58145 D11 -2.74729 0.00028 0.00000 0.01570 0.01561 -2.73168 D12 -2.95223 0.00004 0.00000 -0.00095 -0.00090 -2.95313 D13 0.01209 0.00013 0.00000 0.00483 0.00484 0.01693 D14 -1.15370 -0.00016 0.00000 0.00158 0.00177 -1.15193 D15 1.81061 -0.00007 0.00000 0.00735 0.00751 1.81813 D16 -3.00070 -0.00020 0.00000 -0.03291 -0.03264 -3.03335 D17 -1.04439 -0.00061 0.00000 -0.03876 -0.03860 -1.08299 D18 1.17673 -0.00003 0.00000 -0.03319 -0.03303 1.14370 D19 -0.88081 -0.00049 0.00000 -0.03886 -0.03883 -0.91964 D20 1.07550 -0.00090 0.00000 -0.04471 -0.04479 1.03071 D21 -2.98656 -0.00032 0.00000 -0.03914 -0.03922 -3.02579 D22 1.24001 -0.00039 0.00000 -0.03762 -0.03752 1.20249 D23 -3.08687 -0.00080 0.00000 -0.04347 -0.04348 -3.13034 D24 -0.86575 -0.00022 0.00000 -0.03791 -0.03790 -0.90365 D25 -0.10638 0.00019 0.00000 0.07215 0.07209 -0.03429 D26 1.97812 0.00001 0.00000 0.07705 0.07696 2.05508 D27 -2.27194 0.00011 0.00000 0.07504 0.07507 -2.19687 D28 -2.20733 0.00029 0.00000 0.07872 0.07874 -2.12859 D29 -0.12283 0.00011 0.00000 0.08362 0.08362 -0.03922 D30 1.91030 0.00021 0.00000 0.08161 0.08172 1.99202 D31 2.04792 0.00029 0.00000 0.07705 0.07695 2.12487 D32 -2.15076 0.00011 0.00000 0.08195 0.08182 -2.06894 D33 -0.11763 0.00021 0.00000 0.07994 0.07993 -0.03770 D34 0.64173 -0.00036 0.00000 -0.05506 -0.05515 0.58658 D35 -2.89828 -0.00039 0.00000 -0.04615 -0.04613 -2.94442 D36 -1.12743 -0.00009 0.00000 -0.04670 -0.04662 -1.17404 D37 -1.46038 -0.00025 0.00000 -0.05902 -0.05907 -1.51945 D38 1.28280 -0.00028 0.00000 -0.05011 -0.05005 1.23274 D39 3.05365 0.00002 0.00000 -0.05066 -0.05054 3.00311 D40 2.80235 -0.00005 0.00000 -0.05521 -0.05537 2.74697 D41 -0.73766 -0.00008 0.00000 -0.04630 -0.04636 -0.78402 D42 1.03319 0.00023 0.00000 -0.04685 -0.04685 0.98635 D43 -0.59867 -0.00055 0.00000 0.00744 0.00752 -0.59115 D44 2.71407 -0.00053 0.00000 0.00655 0.00670 2.72077 D45 2.95507 -0.00033 0.00000 -0.00132 -0.00137 2.95369 D46 -0.01538 -0.00031 0.00000 -0.00220 -0.00219 -0.01757 D47 1.14813 0.00026 0.00000 0.00135 0.00115 1.14929 D48 -1.82231 0.00028 0.00000 0.00047 0.00033 -1.82198 D49 3.10623 0.00018 0.00000 -0.03076 -0.03095 3.07528 D50 1.16438 0.00090 0.00000 -0.03326 -0.03341 1.13097 D51 -1.06272 0.00013 0.00000 -0.03537 -0.03557 -1.09829 D52 1.00315 0.00009 0.00000 -0.03658 -0.03656 0.96660 D53 -0.93869 0.00080 0.00000 -0.03909 -0.03902 -0.97771 D54 3.11739 0.00003 0.00000 -0.04120 -0.04117 3.07622 D55 -1.12188 -0.00006 0.00000 -0.03444 -0.03450 -1.15638 D56 -3.06373 0.00066 0.00000 -0.03695 -0.03696 -3.10068 D57 0.99236 -0.00011 0.00000 -0.03906 -0.03911 0.95325 D58 -0.01824 -0.00003 0.00000 0.01258 0.01262 -0.00562 D59 -2.98315 -0.00010 0.00000 0.00677 0.00685 -2.97631 D60 2.95293 -0.00004 0.00000 0.01342 0.01340 2.96633 D61 -0.01198 -0.00011 0.00000 0.00760 0.00762 -0.00436 D62 -0.01859 0.00025 0.00000 0.02235 0.02224 0.00364 D63 3.13215 0.00007 0.00000 0.02071 0.02056 -3.13048 D64 1.97748 -0.00042 0.00000 -0.01940 -0.01976 1.95773 D65 0.02261 -0.00017 0.00000 -0.01985 -0.01980 0.00281 D66 -2.64672 -0.00034 0.00000 -0.03080 -0.03081 -2.67752 D67 -1.17567 -0.00020 0.00000 -0.01734 -0.01763 -1.19331 D68 -3.13054 0.00005 0.00000 -0.01779 -0.01768 3.13496 D69 0.48331 -0.00012 0.00000 -0.02874 -0.02868 0.45463 D70 0.00786 -0.00023 0.00000 -0.01643 -0.01634 -0.00848 D71 3.14079 0.00004 0.00000 -0.01590 -0.01576 3.12503 D72 -1.94951 0.00044 0.00000 0.00414 0.00448 -1.94503 D73 0.00638 0.00012 0.00000 0.00395 0.00389 0.01027 D74 2.68541 0.00045 0.00000 0.00665 0.00664 2.69205 D75 1.20305 0.00011 0.00000 0.00345 0.00373 1.20678 D76 -3.12426 -0.00022 0.00000 0.00326 0.00315 -3.12111 D77 -0.44523 0.00011 0.00000 0.00596 0.00590 -0.43933 D78 -0.07951 0.00035 0.00000 0.04930 0.04935 -0.03016 D79 1.81883 0.00004 0.00000 0.02617 0.02629 1.84512 D80 -1.82991 -0.00005 0.00000 0.03756 0.03775 -1.79216 D81 -1.91550 0.00035 0.00000 0.03256 0.03249 -1.88302 D82 -0.01716 0.00004 0.00000 0.00943 0.00943 -0.00774 D83 2.61728 -0.00005 0.00000 0.02083 0.02088 2.63816 D84 1.71687 0.00033 0.00000 0.03382 0.03366 1.75053 D85 -2.66798 0.00002 0.00000 0.01069 0.01061 -2.65737 D86 -0.03353 -0.00006 0.00000 0.02208 0.02206 -0.01147 Item Value Threshold Converged? Maximum Force 0.006229 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.142330 0.001800 NO RMS Displacement 0.035862 0.001200 NO Predicted change in Energy=-3.378199D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.583479 -0.526136 -1.455556 2 6 0 -3.272728 -1.220363 -1.609087 3 6 0 -2.078551 -0.364445 -1.206593 4 6 0 -2.452468 1.014908 -0.782350 5 6 0 -3.658172 1.231379 -0.118997 6 6 0 -4.753567 0.435890 -0.463163 7 1 0 -1.551091 -0.852419 -0.339399 8 1 0 -3.299151 -2.142952 -0.964023 9 1 0 -3.148621 -1.576729 -2.666550 10 1 0 -5.460613 -1.045334 -1.875486 11 1 0 -1.624268 1.733225 -0.666402 12 1 0 -3.790375 2.105935 0.535835 13 1 0 -5.756731 0.675086 -0.078865 14 1 0 -1.336219 -0.323085 -2.047447 15 6 0 -5.435842 1.743801 -2.948358 16 8 0 -5.015677 3.024799 -2.538956 17 6 0 -3.612768 3.001578 -2.409680 18 6 0 -3.117426 1.637163 -2.741888 19 6 0 -4.243399 0.861184 -3.081458 20 1 0 -2.099255 1.489085 -3.110790 21 1 0 -4.258197 0.010525 -3.767643 22 8 0 -6.635664 1.599100 -3.119002 23 8 0 -3.084894 4.050005 -2.075725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491171 0.000000 3 C 2.522457 1.523370 0.000000 4 C 2.714633 2.520468 1.490776 0.000000 5 C 2.394044 2.894819 2.494939 1.393061 0.000000 6 C 1.392577 2.499840 2.889452 2.394201 1.396834 7 H 3.247714 2.170604 1.126214 2.120282 2.971630 8 H 2.122545 1.126044 2.170666 3.274440 3.497010 9 H 2.151527 1.122777 2.178568 3.278937 3.825591 10 H 1.102394 2.210983 3.514167 3.806374 3.393740 11 H 3.805839 3.511376 2.213233 1.102424 2.165240 12 H 3.394473 3.991604 3.474071 2.172083 1.100513 13 H 2.171344 3.479163 3.985148 3.395368 2.171411 14 H 3.307002 2.178838 1.122410 2.153302 3.395106 15 C 2.847384 3.906274 4.330109 3.758110 3.380528 16 O 3.737606 4.682300 4.678555 3.700725 3.303843 17 C 3.781190 4.310610 3.889904 2.818041 2.895322 18 C 2.912701 3.077794 2.728155 2.160824 2.708620 19 C 2.164224 2.728170 3.115100 2.918383 3.042320 20 H 3.601706 3.312591 2.657436 2.402339 3.383409 21 H 2.395738 2.673126 3.383850 3.630622 3.893987 22 O 3.390449 4.640964 5.317903 4.827044 4.242724 23 O 4.855042 5.294319 4.610367 3.359255 3.478805 6 7 8 9 10 6 C 0.000000 7 H 3.454115 0.000000 8 H 3.002767 2.260828 0.000000 9 H 3.388422 2.914165 1.800518 0.000000 10 H 2.165316 4.204895 2.589874 2.500695 0.000000 11 H 3.393656 2.607267 4.233032 4.156927 4.888744 12 H 2.171355 3.812124 4.532539 4.922310 4.305190 13 H 1.100562 4.482026 3.842465 4.309179 2.505070 14 H 3.842431 1.801053 2.887703 2.289042 4.190686 15 C 2.890039 5.351477 4.859000 4.041870 2.988469 16 O 3.328674 5.645727 5.668556 4.967519 4.147788 17 C 3.416593 4.836307 5.352987 4.608938 4.480780 18 C 3.051656 3.797812 4.181280 3.214927 3.665648 19 C 2.701225 4.207593 3.794728 2.704461 2.563355 20 H 3.894165 3.669295 4.386348 3.270739 4.387253 21 H 3.368371 4.452634 3.662993 2.227766 2.478085 22 O 3.456708 6.291980 5.457032 4.738151 3.149620 23 O 4.294957 5.422282 6.295594 5.658027 5.625533 11 12 13 14 15 11 H 0.000000 12 H 2.505256 0.000000 13 H 4.306055 2.508334 0.000000 14 H 2.493726 4.312351 4.940910 0.000000 15 C 4.442469 3.870181 3.078817 4.678735 0.000000 16 O 4.083660 3.435115 3.481719 4.998832 1.408938 17 C 2.932895 3.083793 3.929611 4.045649 2.279424 18 C 2.558592 3.378769 3.870816 2.738160 2.330032 19 C 3.667806 3.852199 3.367547 3.305052 1.489513 20 H 2.502049 4.066726 4.819989 2.235370 3.350235 21 H 4.418481 4.809316 4.036624 3.407100 2.249960 22 O 5.580979 4.659440 3.296780 5.738218 1.220505 23 O 3.080112 3.331270 4.745128 4.709839 3.406907 16 17 18 19 20 16 O 0.000000 17 C 1.409044 0.000000 18 C 2.360100 1.489078 0.000000 19 C 2.360499 2.330294 1.408995 0.000000 20 H 3.345285 2.251647 1.093018 2.234385 0.000000 21 H 3.342050 3.347692 2.235952 1.093019 2.697893 22 O 2.234599 3.407049 3.538596 2.503770 4.537751 23 O 2.234625 1.220400 2.503325 3.538674 2.932773 21 22 23 21 H 0.000000 22 O 2.932005 0.000000 23 O 4.533941 4.438843 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 -1.320137 1.362817 0.271533 2 6 0 -2.403336 0.737735 -0.540589 3 6 0 -2.401696 -0.784810 -0.490515 4 6 0 -1.288639 -1.351134 0.323607 5 6 0 -0.836103 -0.665039 1.448375 6 6 0 -0.855729 0.731419 1.422590 7 1 0 -3.367913 -1.139445 -0.033332 8 1 0 -3.386828 1.118498 -0.145951 9 1 0 -2.333636 1.085314 -1.605934 10 1 0 -1.184625 2.449704 0.146690 11 1 0 -1.123343 -2.437789 0.238782 12 1 0 -0.327480 -1.198677 2.265481 13 1 0 -0.366230 1.308970 2.221378 14 1 0 -2.370945 -1.202228 -1.531966 15 6 0 1.471171 1.135993 -0.242999 16 8 0 2.157301 -0.006103 0.215203 17 6 0 1.463797 -1.143419 -0.244110 18 6 0 0.272864 -0.703970 -1.022516 19 6 0 0.280783 0.704993 -1.027769 20 1 0 -0.155859 -1.347650 -1.794890 21 1 0 -0.130925 1.350095 -1.808172 22 8 0 1.955037 2.214069 0.062380 23 8 0 1.943904 -2.224754 0.055201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580899 0.8576965 0.6506570 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5977928297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006961 -0.000457 -0.000184 Ang= -0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514754378449E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000372953 -0.000294897 -0.000415512 2 6 -0.000159317 0.000243469 0.000021829 3 6 -0.000329692 0.000015175 -0.000036024 4 6 0.000259105 -0.000266270 -0.000007194 5 6 0.000316154 0.000311725 0.000181523 6 6 -0.000287675 -0.000154509 -0.000022152 7 1 -0.000019361 0.000009612 -0.000050813 8 1 -0.000033666 0.000159793 0.000083974 9 1 -0.000027713 0.000011375 0.000132580 10 1 -0.000000026 -0.000001082 0.000050953 11 1 0.000062917 -0.000127244 -0.000071575 12 1 -0.000017345 0.000048239 0.000114150 13 1 -0.000078503 -0.000010282 0.000102890 14 1 -0.000121948 0.000065703 0.000034159 15 6 0.000193854 -0.000059074 0.000024260 16 8 -0.000004910 -0.000109604 0.000102742 17 6 -0.000229910 -0.000366268 -0.000199460 18 6 -0.000533443 -0.000081394 -0.000345585 19 6 0.000493147 0.000127585 0.000162144 20 1 -0.000065450 0.000103965 0.000073176 21 1 0.000063843 0.000053653 0.000030011 22 8 -0.000067792 -0.000005748 -0.000110759 23 8 0.000214777 0.000326077 0.000144685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533443 RMS 0.000186941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000518273 RMS 0.000098883 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 24 27 28 31 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.10191 0.00058 0.00356 0.00789 0.00973 Eigenvalues --- 0.01499 0.01806 0.02029 0.02167 0.02294 Eigenvalues --- 0.03070 0.03326 0.03466 0.03551 0.03824 Eigenvalues --- 0.03976 0.04379 0.04909 0.05122 0.06508 Eigenvalues --- 0.07036 0.07297 0.07455 0.07702 0.08570 Eigenvalues --- 0.08733 0.09228 0.09332 0.10064 0.10815 Eigenvalues --- 0.11419 0.12860 0.13672 0.15054 0.15767 Eigenvalues --- 0.16007 0.20576 0.21909 0.24485 0.25002 Eigenvalues --- 0.27847 0.28013 0.29940 0.31441 0.34108 Eigenvalues --- 0.36662 0.37011 0.37204 0.37229 0.37231 Eigenvalues --- 0.37245 0.37256 0.37258 0.37275 0.37724 Eigenvalues --- 0.38352 0.38449 0.41417 0.48288 0.51180 Eigenvalues --- 0.59270 0.80431 0.985661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 R23 R11 R2 1 0.60414 0.59082 -0.14994 -0.13783 -0.13750 D83 R14 D10 D66 D69 1 0.13720 0.12498 -0.11359 -0.11048 -0.10383 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02975 -0.05100 0.00016 -0.10191 2 R2 0.15161 -0.13750 0.00029 0.00058 3 R3 -0.00039 -0.00478 -0.00009 0.00356 4 R4 -0.49639 0.60414 -0.00012 0.00789 5 R5 -0.00028 -0.00969 0.00001 0.00973 6 R6 -0.00068 0.00095 0.00008 0.01499 7 R7 -0.00064 -0.00032 -0.00007 0.01806 8 R8 0.03712 -0.02656 0.00003 0.02029 9 R9 -0.00068 -0.00164 -0.00005 0.02167 10 R10 -0.00063 0.00519 0.00001 0.02294 11 R11 0.07581 -0.13783 -0.00009 0.03070 12 R12 -0.00039 -0.00142 0.00007 0.03326 13 R13 -0.45291 0.59082 0.00001 0.03466 14 R14 -0.11627 0.12498 -0.00001 0.03551 15 R15 -0.00037 0.00098 -0.00001 0.03824 16 R16 -0.00037 -0.00096 0.00000 0.03976 17 R17 0.00212 -0.00574 -0.00012 0.04379 18 R18 -0.01284 -0.00651 0.00004 0.04909 19 R19 0.00046 -0.00414 0.00009 0.05122 20 R20 0.02054 -0.01161 0.00009 0.06508 21 R21 0.00876 -0.00602 -0.00004 0.07036 22 R22 0.00046 -0.00455 -0.00004 0.07297 23 R23 0.12602 -0.14994 -0.00002 0.07455 24 R24 -0.00028 -0.00622 0.00000 0.07702 25 R25 -0.00028 -0.01199 0.00002 0.08570 26 A1 0.00949 0.02930 0.00001 0.08733 27 A2 0.01659 0.00954 0.00003 0.09228 28 A3 -0.01473 -0.03110 -0.00003 0.09332 29 A4 -0.02511 -0.00149 0.00008 0.10064 30 A5 -0.01314 -0.04201 -0.00004 0.10815 31 A6 0.02646 -0.02404 -0.00007 0.11419 32 A7 -0.02860 0.01217 -0.00004 0.12860 33 A8 0.00586 -0.01109 -0.00008 0.13672 34 A9 0.01124 0.00250 -0.00003 0.15054 35 A10 0.01043 -0.01045 0.00001 0.15767 36 A11 0.00632 0.00972 0.00006 0.16007 37 A12 -0.00376 -0.00461 0.00001 0.20576 38 A13 0.02270 0.01706 -0.00007 0.21909 39 A14 0.00235 -0.01254 0.00004 0.24485 40 A15 -0.01542 0.01116 -0.00002 0.25002 41 A16 -0.00608 -0.02417 0.00027 0.27847 42 A17 -0.00744 0.00905 -0.00049 0.28013 43 A18 0.00316 -0.00300 0.00037 0.29940 44 A19 -0.00587 0.02690 -0.00023 0.31441 45 A20 -0.01623 -0.01543 -0.00016 0.34108 46 A21 -0.00481 -0.04247 -0.00028 0.36662 47 A22 0.02135 0.02147 -0.00001 0.37011 48 A23 0.00324 -0.01907 -0.00002 0.37204 49 A24 0.00273 -0.02316 0.00001 0.37229 50 A25 -0.03424 -0.00236 -0.00002 0.37231 51 A26 0.01745 0.03161 0.00001 0.37245 52 A27 0.01748 -0.02699 -0.00005 0.37256 53 A28 0.03278 0.01952 0.00009 0.37258 54 A29 -0.01648 0.01476 -0.00001 0.37275 55 A30 -0.01723 -0.03033 -0.00035 0.37724 56 A31 -0.00534 -0.00685 -0.00037 0.38352 57 A32 0.00407 -0.00216 0.00002 0.38449 58 A33 0.00146 0.00906 0.00041 0.41417 59 A34 0.01731 -0.02162 0.00001 0.48288 60 A35 0.01673 -0.01052 0.00034 0.51180 61 A36 -0.00738 0.00252 -0.00022 0.59270 62 A37 -0.00953 0.00783 0.00024 0.80431 63 A38 0.09304 -0.03697 0.00025 0.98566 64 A39 0.01966 -0.02352 0.000001000.00000 65 A40 -0.07452 -0.03785 0.000001000.00000 66 A41 -0.04497 0.02388 0.000001000.00000 67 A42 -0.00046 -0.00381 0.000001000.00000 68 A43 0.03415 0.02781 0.000001000.00000 69 A44 -0.08314 -0.01081 0.000001000.00000 70 A45 0.02027 -0.02212 0.000001000.00000 71 A46 0.06399 -0.07951 0.000001000.00000 72 A47 0.01503 0.01546 0.000001000.00000 73 A48 0.01454 0.01413 0.000001000.00000 74 A49 -0.03575 0.02937 0.000001000.00000 75 D1 0.02575 0.09227 0.000001000.00000 76 D2 0.02498 0.07903 0.000001000.00000 77 D3 0.02966 0.06873 0.000001000.00000 78 D4 0.02854 -0.01174 0.000001000.00000 79 D5 0.02776 -0.02498 0.000001000.00000 80 D6 0.03244 -0.03528 0.000001000.00000 81 D7 0.00323 0.02976 0.000001000.00000 82 D8 0.00246 0.01652 0.000001000.00000 83 D9 0.00714 0.00622 0.000001000.00000 84 D10 -0.05144 -0.11359 0.000001000.00000 85 D11 -0.05909 -0.09059 0.000001000.00000 86 D12 -0.04497 -0.00289 0.000001000.00000 87 D13 -0.05261 0.02011 0.000001000.00000 88 D14 -0.02813 -0.05766 0.000001000.00000 89 D15 -0.03578 -0.03466 0.000001000.00000 90 D16 -0.09295 0.00108 0.000001000.00000 91 D17 -0.10398 0.00633 0.000001000.00000 92 D18 -0.11430 0.00371 0.000001000.00000 93 D19 -0.08812 0.01837 0.000001000.00000 94 D20 -0.09915 0.02362 0.000001000.00000 95 D21 -0.10946 0.02100 0.000001000.00000 96 D22 -0.11136 0.00165 0.000001000.00000 97 D23 -0.12240 0.00690 0.000001000.00000 98 D24 -0.13271 0.00427 0.000001000.00000 99 D25 -0.00006 0.00939 0.000001000.00000 100 D26 0.00855 -0.01896 0.000001000.00000 101 D27 0.00498 -0.02349 0.000001000.00000 102 D28 0.00379 0.02290 0.000001000.00000 103 D29 0.01240 -0.00545 0.000001000.00000 104 D30 0.00883 -0.00998 0.000001000.00000 105 D31 -0.00126 0.02897 0.000001000.00000 106 D32 0.00735 0.00061 0.000001000.00000 107 D33 0.00378 -0.00392 0.000001000.00000 108 D34 0.03360 -0.09259 0.000001000.00000 109 D35 0.03633 0.00117 0.000001000.00000 110 D36 0.03385 -0.05018 0.000001000.00000 111 D37 0.02073 -0.07076 0.000001000.00000 112 D38 0.02346 0.02299 0.000001000.00000 113 D39 0.02098 -0.02835 0.000001000.00000 114 D40 0.02426 -0.05846 0.000001000.00000 115 D41 0.02699 0.03529 0.000001000.00000 116 D42 0.02451 -0.01605 0.000001000.00000 117 D43 -0.05995 0.08429 0.000001000.00000 118 D44 -0.06616 0.07208 0.000001000.00000 119 D45 -0.05412 -0.00464 0.000001000.00000 120 D46 -0.06032 -0.01686 0.000001000.00000 121 D47 -0.06495 0.02897 0.000001000.00000 122 D48 -0.07115 0.01675 0.000001000.00000 123 D49 -0.10483 0.01955 0.000001000.00000 124 D50 -0.09980 0.01576 0.000001000.00000 125 D51 -0.11173 0.00596 0.000001000.00000 126 D52 -0.09846 0.00354 0.000001000.00000 127 D53 -0.09342 -0.00025 0.000001000.00000 128 D54 -0.10536 -0.01005 0.000001000.00000 129 D55 -0.12196 -0.00881 0.000001000.00000 130 D56 -0.11693 -0.01260 0.000001000.00000 131 D57 -0.12887 -0.02240 0.000001000.00000 132 D58 0.08372 0.02454 0.000001000.00000 133 D59 0.09129 -0.00295 0.000001000.00000 134 D60 0.08992 0.04263 0.000001000.00000 135 D61 0.09749 0.01513 0.000001000.00000 136 D62 0.03935 -0.03053 0.000001000.00000 137 D63 0.01874 -0.03587 0.000001000.00000 138 D64 0.02753 -0.01319 0.000001000.00000 139 D65 0.03414 0.01036 0.000001000.00000 140 D66 0.05649 -0.11048 0.000001000.00000 141 D67 0.05358 -0.00653 0.000001000.00000 142 D68 0.06019 0.01702 0.000001000.00000 143 D69 0.08255 -0.10383 0.000001000.00000 144 D70 -0.09544 0.03885 0.000001000.00000 145 D71 -0.11459 0.02146 0.000001000.00000 146 D72 0.07198 0.00095 0.000001000.00000 147 D73 0.11672 -0.03212 0.000001000.00000 148 D74 0.10370 0.06886 0.000001000.00000 149 D75 0.09611 0.02300 0.000001000.00000 150 D76 0.14086 -0.01006 0.000001000.00000 151 D77 0.12783 0.09091 0.000001000.00000 152 D78 0.08374 -0.01353 0.000001000.00000 153 D79 0.00480 -0.02843 0.000001000.00000 154 D80 -0.00075 0.09591 0.000001000.00000 155 D81 -0.01028 0.02776 0.000001000.00000 156 D82 -0.08923 0.01286 0.000001000.00000 157 D83 -0.09477 0.13720 0.000001000.00000 158 D84 0.01728 -0.06946 0.000001000.00000 159 D85 -0.06167 -0.08436 0.000001000.00000 160 D86 -0.06721 0.03998 0.000001000.00000 RFO step: Lambda0=2.609073197D-07 Lambda=-1.30927409D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04423741 RMS(Int)= 0.00078721 Iteration 2 RMS(Cart)= 0.00112268 RMS(Int)= 0.00022777 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00022777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81790 -0.00052 0.00000 -0.00654 -0.00656 2.81134 R2 2.63159 0.00019 0.00000 0.00509 0.00520 2.63678 R3 2.08322 -0.00002 0.00000 -0.00022 -0.00022 2.08300 R4 4.08979 0.00001 0.00000 0.00359 0.00356 4.09335 R5 2.87875 -0.00028 0.00000 -0.00777 -0.00782 2.87093 R6 2.12792 -0.00008 0.00000 -0.00077 -0.00077 2.12714 R7 2.12174 -0.00013 0.00000 -0.00203 -0.00203 2.11971 R8 2.81716 -0.00030 0.00000 -0.00132 -0.00133 2.81582 R9 2.12824 -0.00005 0.00000 -0.00120 -0.00120 2.12703 R10 2.12105 -0.00010 0.00000 -0.00054 -0.00054 2.12051 R11 2.63250 0.00009 0.00000 0.00282 0.00290 2.63541 R12 2.08328 -0.00004 0.00000 -0.00010 -0.00010 2.08318 R13 4.08337 0.00014 0.00000 -0.00549 -0.00555 4.07782 R14 2.63963 0.00037 0.00000 0.00246 0.00267 2.64230 R15 2.07967 0.00011 0.00000 0.00123 0.00123 2.08090 R16 2.07976 0.00011 0.00000 0.00112 0.00112 2.08088 R17 2.66251 -0.00005 0.00000 0.00053 0.00060 2.66311 R18 2.81477 -0.00015 0.00000 -0.00409 -0.00412 2.81065 R19 2.30642 0.00008 0.00000 0.00053 0.00053 2.30695 R20 2.66271 -0.00004 0.00000 -0.00070 -0.00062 2.66209 R21 2.81395 -0.00008 0.00000 0.00101 0.00099 2.81494 R22 2.30622 0.00041 0.00000 0.00215 0.00215 2.30837 R23 2.66261 -0.00047 0.00000 -0.00371 -0.00396 2.65865 R24 2.06550 -0.00010 0.00000 -0.00025 -0.00025 2.06525 R25 2.06551 -0.00006 0.00000 -0.00115 -0.00115 2.06436 A1 2.09711 -0.00002 0.00000 -0.00599 -0.00609 2.09102 A2 2.02741 0.00001 0.00000 0.00136 0.00145 2.02886 A3 1.65385 -0.00009 0.00000 -0.00326 -0.00350 1.65036 A4 2.09398 -0.00002 0.00000 0.00258 0.00262 2.09660 A5 1.68276 0.00008 0.00000 0.00853 0.00835 1.69111 A6 1.71202 0.00006 0.00000 -0.00032 -0.00002 1.71200 A7 1.98262 0.00013 0.00000 0.00095 0.00024 1.98285 A8 1.87741 -0.00005 0.00000 -0.00464 -0.00441 1.87300 A9 1.91973 -0.00006 0.00000 0.00268 0.00289 1.92262 A10 1.90432 -0.00002 0.00000 -0.00189 -0.00160 1.90273 A11 1.91827 -0.00005 0.00000 0.00042 0.00055 1.91882 A12 1.85676 0.00006 0.00000 0.00243 0.00232 1.85908 A13 1.98061 0.00010 0.00000 0.00473 0.00405 1.98465 A14 1.90407 0.00000 0.00000 -0.00071 -0.00041 1.90367 A15 1.91901 -0.00005 0.00000 -0.00299 -0.00290 1.91612 A16 1.87470 -0.00005 0.00000 0.00203 0.00220 1.87689 A17 1.92302 -0.00004 0.00000 -0.00411 -0.00386 1.91916 A18 1.85778 0.00004 0.00000 0.00100 0.00090 1.85868 A19 2.09022 -0.00001 0.00000 0.00664 0.00647 2.09669 A20 2.03128 0.00002 0.00000 -0.00554 -0.00545 2.02583 A21 1.65647 -0.00011 0.00000 -0.00054 -0.00073 1.65574 A22 2.09310 -0.00001 0.00000 0.00040 0.00050 2.09360 A23 1.69182 0.00008 0.00000 -0.00857 -0.00873 1.68309 A24 1.71018 0.00003 0.00000 0.00557 0.00588 1.71605 A25 2.06338 -0.00014 0.00000 -0.00115 -0.00140 2.06198 A26 2.10691 0.00009 0.00000 0.00132 0.00143 2.10834 A27 2.10014 0.00005 0.00000 0.00131 0.00139 2.10153 A28 2.06374 -0.00009 0.00000 -0.00116 -0.00138 2.06236 A29 2.10634 0.00007 0.00000 0.00274 0.00283 2.10917 A30 2.10017 0.00002 0.00000 -0.00009 -0.00001 2.10015 A31 1.90284 0.00000 0.00000 -0.00078 -0.00088 1.90196 A32 2.02815 0.00003 0.00000 0.00090 0.00095 2.02910 A33 2.35216 -0.00003 0.00000 -0.00009 -0.00005 2.35211 A34 1.88451 -0.00007 0.00000 -0.00004 -0.00002 1.88449 A35 1.90269 -0.00006 0.00000 -0.00081 -0.00090 1.90179 A36 2.02819 0.00008 0.00000 0.00213 0.00217 2.03035 A37 2.35227 -0.00002 0.00000 -0.00136 -0.00133 2.35095 A38 1.73545 -0.00004 0.00000 0.03251 0.03299 1.76845 A39 1.88165 0.00002 0.00000 -0.00718 -0.00821 1.87344 A40 1.55119 -0.00001 0.00000 -0.01125 -0.01083 1.54036 A41 1.86770 0.00009 0.00000 -0.00068 -0.00063 1.86707 A42 2.10517 -0.00001 0.00000 -0.00717 -0.00721 2.09797 A43 2.19995 -0.00006 0.00000 0.00229 0.00227 2.20222 A44 1.75882 -0.00007 0.00000 -0.03084 -0.03037 1.72845 A45 1.87292 0.00009 0.00000 0.01007 0.00911 1.88203 A46 1.54141 0.00001 0.00000 0.00903 0.00940 1.55081 A47 1.86699 0.00004 0.00000 0.00236 0.00245 1.86944 A48 2.10183 0.00000 0.00000 0.00377 0.00372 2.10555 A49 2.20276 -0.00006 0.00000 -0.00175 -0.00177 2.20099 D1 -0.53472 -0.00008 0.00000 -0.04970 -0.04969 -0.58441 D2 1.57477 -0.00007 0.00000 -0.05472 -0.05462 1.52015 D3 -2.69308 -0.00007 0.00000 -0.05301 -0.05281 -2.74589 D4 2.98544 -0.00003 0.00000 -0.04460 -0.04475 2.94069 D5 -1.18825 -0.00002 0.00000 -0.04963 -0.04969 -1.23794 D6 0.82708 -0.00001 0.00000 -0.04791 -0.04787 0.77921 D7 1.21506 -0.00005 0.00000 -0.04281 -0.04318 1.17188 D8 -2.95863 -0.00004 0.00000 -0.04783 -0.04811 -3.00675 D9 -0.94330 -0.00003 0.00000 -0.04612 -0.04630 -0.98960 D10 0.58145 0.00000 0.00000 0.00624 0.00618 0.58764 D11 -2.73168 0.00003 0.00000 0.01603 0.01584 -2.71583 D12 -2.95313 -0.00005 0.00000 0.00059 0.00070 -2.95243 D13 0.01693 -0.00002 0.00000 0.01038 0.01036 0.02729 D14 -1.15193 0.00006 0.00000 0.00614 0.00654 -1.14539 D15 1.81813 0.00010 0.00000 0.01593 0.01620 1.83433 D16 -3.03335 -0.00003 0.00000 -0.04879 -0.04863 -3.08198 D17 -1.08299 0.00002 0.00000 -0.05557 -0.05553 -1.13852 D18 1.14370 -0.00002 0.00000 -0.05205 -0.05190 1.09179 D19 -0.91964 -0.00005 0.00000 -0.05408 -0.05411 -0.97376 D20 1.03071 0.00000 0.00000 -0.06086 -0.06102 0.96970 D21 -3.02579 -0.00004 0.00000 -0.05734 -0.05738 -3.08317 D22 1.20249 -0.00003 0.00000 -0.04947 -0.04941 1.15308 D23 -3.13034 0.00002 0.00000 -0.05625 -0.05631 3.09653 D24 -0.90365 -0.00003 0.00000 -0.05273 -0.05268 -0.95633 D25 -0.03429 0.00004 0.00000 0.06778 0.06783 0.03353 D26 2.05508 0.00004 0.00000 0.07291 0.07296 2.12804 D27 -2.19687 0.00006 0.00000 0.07201 0.07217 -2.12470 D28 -2.12859 0.00004 0.00000 0.07439 0.07440 -2.05419 D29 -0.03922 0.00005 0.00000 0.07952 0.07953 0.04031 D30 1.99202 0.00006 0.00000 0.07862 0.07874 2.07076 D31 2.12487 0.00002 0.00000 0.07232 0.07221 2.19708 D32 -2.06894 0.00002 0.00000 0.07745 0.07734 -1.99160 D33 -0.03770 0.00003 0.00000 0.07655 0.07655 0.03885 D34 0.58658 0.00004 0.00000 -0.05216 -0.05211 0.53447 D35 -2.94442 0.00004 0.00000 -0.04810 -0.04795 -2.99236 D36 -1.17404 0.00002 0.00000 -0.04312 -0.04271 -1.21675 D37 -1.51945 0.00002 0.00000 -0.05560 -0.05566 -1.57511 D38 1.23274 0.00001 0.00000 -0.05155 -0.05150 1.18124 D39 3.00311 -0.00001 0.00000 -0.04657 -0.04626 2.95685 D40 2.74697 0.00002 0.00000 -0.05577 -0.05592 2.69105 D41 -0.78402 0.00001 0.00000 -0.05171 -0.05176 -0.83578 D42 0.98635 -0.00001 0.00000 -0.04674 -0.04652 0.93983 D43 -0.59115 0.00001 0.00000 0.01094 0.01097 -0.58019 D44 2.72077 0.00000 0.00000 0.00103 0.00117 2.72194 D45 2.95369 0.00001 0.00000 0.00799 0.00790 2.96159 D46 -0.01757 0.00001 0.00000 -0.00191 -0.00190 -0.01947 D47 1.14929 -0.00008 0.00000 0.00662 0.00623 1.15552 D48 -1.82198 -0.00008 0.00000 -0.00328 -0.00356 -1.82554 D49 3.07528 -0.00008 0.00000 -0.04837 -0.04851 3.02677 D50 1.13097 -0.00017 0.00000 -0.05877 -0.05881 1.07216 D51 -1.09829 -0.00010 0.00000 -0.05522 -0.05538 -1.15366 D52 0.96660 -0.00006 0.00000 -0.05358 -0.05349 0.91310 D53 -0.97771 -0.00015 0.00000 -0.06398 -0.06380 -1.04151 D54 3.07622 -0.00008 0.00000 -0.06043 -0.06036 3.01586 D55 -1.15638 -0.00008 0.00000 -0.05321 -0.05324 -1.20961 D56 -3.10068 -0.00016 0.00000 -0.06361 -0.06354 3.11896 D57 0.95325 -0.00009 0.00000 -0.06006 -0.06011 0.89314 D58 -0.00562 0.00002 0.00000 0.01289 0.01284 0.00722 D59 -2.97631 -0.00001 0.00000 0.00285 0.00294 -2.97337 D60 2.96633 0.00003 0.00000 0.02275 0.02261 2.98894 D61 -0.00436 -0.00001 0.00000 0.01271 0.01271 0.00835 D62 0.00364 0.00007 0.00000 0.00423 0.00402 0.00767 D63 -3.13048 0.00008 0.00000 0.00063 0.00034 -3.13014 D64 1.95773 0.00002 0.00000 -0.00810 -0.00874 1.94899 D65 0.00281 -0.00006 0.00000 -0.00739 -0.00727 -0.00446 D66 -2.67752 -0.00001 0.00000 -0.01514 -0.01518 -2.69270 D67 -1.19331 0.00001 0.00000 -0.00354 -0.00408 -1.19738 D68 3.13496 -0.00008 0.00000 -0.00283 -0.00261 3.13236 D69 0.45463 -0.00002 0.00000 -0.01059 -0.01051 0.44412 D70 -0.00848 -0.00005 0.00000 0.00037 0.00057 -0.00791 D71 3.12503 -0.00002 0.00000 -0.00411 -0.00383 3.12120 D72 -1.94503 -0.00002 0.00000 -0.00992 -0.00930 -1.95433 D73 0.01027 0.00001 0.00000 -0.00503 -0.00514 0.00512 D74 2.69205 0.00002 0.00000 -0.01481 -0.01475 2.67731 D75 1.20678 -0.00005 0.00000 -0.00428 -0.00378 1.20300 D76 -3.12111 -0.00002 0.00000 0.00061 0.00038 -3.12073 D77 -0.43933 -0.00001 0.00000 -0.00918 -0.00922 -0.44855 D78 -0.03016 0.00005 0.00000 0.07033 0.07033 0.04017 D79 1.84512 0.00003 0.00000 0.04076 0.04089 1.88602 D80 -1.79216 0.00000 0.00000 0.05109 0.05133 -1.74083 D81 -1.88302 0.00005 0.00000 0.03691 0.03678 -1.84624 D82 -0.00774 0.00003 0.00000 0.00734 0.00734 -0.00039 D83 2.63816 0.00000 0.00000 0.01766 0.01778 2.65595 D84 1.75053 0.00002 0.00000 0.05067 0.05042 1.80095 D85 -2.65737 -0.00001 0.00000 0.02110 0.02098 -2.63639 D86 -0.01147 -0.00004 0.00000 0.03142 0.03142 0.01995 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.164000 0.001800 NO RMS Displacement 0.044251 0.001200 NO Predicted change in Energy=-7.348569D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.594699 -0.504318 -1.453617 2 6 0 -3.301400 -1.226745 -1.590445 3 6 0 -2.090707 -0.378825 -1.239272 4 6 0 -2.434910 0.997142 -0.782604 5 6 0 -3.633801 1.232138 -0.110044 6 6 0 -4.747520 0.461967 -0.458693 7 1 0 -1.519838 -0.879157 -0.408186 8 1 0 -3.339427 -2.115383 -0.900567 9 1 0 -3.194424 -1.634377 -2.629966 10 1 0 -5.479773 -1.004260 -1.879901 11 1 0 -1.588375 1.692138 -0.657777 12 1 0 -3.742789 2.097170 0.562565 13 1 0 -5.745085 0.718836 -0.069565 14 1 0 -1.394831 -0.327890 -2.118094 15 6 0 -5.421649 1.707638 -2.983065 16 8 0 -5.051500 2.997688 -2.553222 17 6 0 -3.652589 3.016220 -2.388335 18 6 0 -3.108248 1.669715 -2.719287 19 6 0 -4.201339 0.863647 -3.086395 20 1 0 -2.080589 1.564592 -3.076029 21 1 0 -4.171412 0.009060 -3.766209 22 8 0 -6.611760 1.526750 -3.186130 23 8 0 -3.162493 4.078452 -2.036744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487698 0.000000 3 C 2.516281 1.519233 0.000000 4 C 2.714651 2.519739 1.490069 0.000000 5 C 2.396622 2.889323 2.500300 1.394597 0.000000 6 C 1.395326 2.494769 2.893940 2.395724 1.398245 7 H 3.269282 2.166221 1.125578 2.120859 3.002548 8 H 2.115917 1.125635 2.165561 3.243436 3.452171 9 H 2.149792 1.121701 2.174542 3.303710 3.841871 10 H 1.102277 2.208753 3.505331 3.805372 3.397276 11 H 3.807331 3.510584 2.208928 1.102371 2.166882 12 H 3.399777 3.984807 3.479446 2.174878 1.101164 13 H 2.176027 3.474185 3.990935 3.397520 2.173164 14 H 3.272890 2.172869 1.122126 2.149652 3.388058 15 C 2.813504 3.878846 4.299921 3.777227 3.417126 16 O 3.698897 4.672860 4.679060 3.739494 3.331089 17 C 3.762374 4.331595 3.909752 2.852682 2.893771 18 C 2.921965 3.114654 2.724399 2.157887 2.697374 19 C 2.166108 2.723508 3.067633 2.906122 3.052303 20 H 3.637769 3.389528 2.674070 2.389004 3.364530 21 H 2.406410 2.649167 3.296241 3.590772 3.892620 22 O 3.345948 4.591996 5.278389 4.848040 4.291543 23 O 4.836634 5.325748 4.653172 3.405395 3.469266 6 7 8 9 10 6 C 0.000000 7 H 3.495582 0.000000 8 H 2.969968 2.254240 0.000000 9 H 3.394289 2.882863 1.800892 0.000000 10 H 2.169297 4.226426 2.602838 2.486456 0.000000 11 H 3.396049 2.584290 4.197898 4.187437 4.889491 12 H 2.174015 3.839583 4.477618 4.941398 4.312960 13 H 1.101154 4.530007 3.809272 4.312673 2.513319 14 H 3.823350 1.800919 2.908428 2.281985 4.147404 15 C 2.894581 5.342812 4.825757 4.031659 2.928266 16 O 3.302928 5.666017 5.639677 4.991057 4.080731 17 C 3.383282 4.862467 5.352091 4.679355 4.445376 18 C 3.042393 3.789588 4.205728 3.306422 3.671354 19 C 2.713758 4.171405 3.794121 2.731727 2.564975 20 H 3.895991 3.661112 4.456402 3.416578 4.425401 21 H 3.387726 4.369907 3.662972 2.224060 2.509339 22 O 3.471033 6.279572 5.403433 4.688308 3.064905 23 O 4.252237 5.470686 6.299666 5.743636 5.588233 11 12 13 14 15 11 H 0.000000 12 H 2.508941 0.000000 13 H 4.309472 2.511689 0.000000 14 H 2.500100 4.310424 4.921059 0.000000 15 C 4.483435 3.942309 3.093674 4.594214 0.000000 16 O 4.158173 3.497397 3.441334 4.961857 1.409256 17 C 3.001500 3.092022 3.877268 4.043955 2.279399 18 C 2.561315 3.369854 3.857215 2.699565 2.328700 19 C 3.662262 3.879015 3.391960 3.199039 1.487331 20 H 2.471130 4.035582 4.814838 2.229213 3.345412 21 H 4.378034 4.825164 4.079878 3.246416 2.249794 22 O 5.626216 4.754902 3.334191 5.638859 1.220787 23 O 3.173939 3.319432 4.671894 4.748378 3.408822 16 17 18 19 20 16 O 0.000000 17 C 1.408717 0.000000 18 C 2.359517 1.489602 0.000000 19 C 2.358215 2.328515 1.406898 0.000000 20 H 3.339671 2.247517 1.092885 2.233609 0.000000 21 H 3.343320 3.348242 2.232518 1.092411 2.695843 22 O 2.235764 3.407593 3.537369 2.501956 4.532666 23 O 2.236772 1.221535 2.504161 3.537787 2.927477 21 22 23 21 H 0.000000 22 O 2.931752 0.000000 23 O 4.535297 4.441814 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 -1.296829 1.344435 0.324298 2 6 0 -2.401224 0.772508 -0.492071 3 6 0 -2.395909 -0.745816 -0.544348 4 6 0 -1.313785 -1.369583 0.268196 5 6 0 -0.853645 -0.738565 1.423613 6 6 0 -0.840592 0.659351 1.450993 7 1 0 -3.378608 -1.130738 -0.153112 8 1 0 -3.369764 1.120445 -0.036083 9 1 0 -2.369883 1.191205 -1.532226 10 1 0 -1.137771 2.431578 0.235779 11 1 0 -1.180589 -2.456875 0.144592 12 1 0 -0.372210 -1.316320 2.227964 13 1 0 -0.341577 1.194766 2.273705 14 1 0 -2.320891 -1.088925 -1.610094 15 6 0 1.451276 1.151590 -0.247136 16 8 0 2.156331 0.023072 0.216919 17 6 0 1.483110 -1.127570 -0.238362 18 6 0 0.286251 -0.710355 -1.020905 19 6 0 0.268446 0.696422 -1.025525 20 1 0 -0.116716 -1.363192 -1.799249 21 1 0 -0.166520 1.332190 -1.800099 22 8 0 1.915692 2.239831 0.053479 23 8 0 1.981970 -2.201481 0.061641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573527 0.8582739 0.6510430 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6362281791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.010036 0.000403 -0.002539 Ang= -1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514105536839E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001782702 0.003071958 0.001462960 2 6 -0.000351090 -0.001812911 -0.000088443 3 6 0.001808608 0.001012823 0.000338698 4 6 -0.001606861 0.001236890 0.000942681 5 6 0.000147038 -0.001526105 -0.000532863 6 6 0.001012718 -0.000969097 -0.000821085 7 1 0.000320222 -0.000035648 0.000316530 8 1 -0.000035240 -0.000767624 0.000166498 9 1 -0.000000535 -0.000400473 -0.000514641 10 1 -0.000252746 0.000278697 0.000180366 11 1 -0.000126803 0.000183363 0.000004585 12 1 0.000012454 -0.000249844 -0.000611844 13 1 0.000421527 -0.000099256 -0.000469279 14 1 0.000647100 0.000094038 -0.000162882 15 6 -0.001026536 0.000353124 0.000171827 16 8 -0.000060704 0.000603333 0.000222739 17 6 0.000686990 0.001832343 0.000561605 18 6 0.001999139 0.000758519 0.000089892 19 6 -0.001114881 -0.001484269 -0.000228768 20 1 0.000291522 -0.000131233 -0.000228609 21 1 -0.000094827 -0.000270005 -0.000201306 22 8 0.000297840 0.000310236 -0.000077203 23 8 -0.001192232 -0.001988857 -0.000521456 ------------------------------------------------------------------- Cartesian Forces: Max 0.003071958 RMS 0.000897612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002501211 RMS 0.000502121 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 23 24 29 31 32 37 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 --- -0.10057 0.00121 0.00361 0.00798 0.00931 Eigenvalues --- 0.01461 0.01852 0.02025 0.02134 0.02282 Eigenvalues --- 0.03001 0.03324 0.03462 0.03553 0.03851 Eigenvalues --- 0.04013 0.04314 0.04914 0.05116 0.06419 Eigenvalues --- 0.07033 0.07298 0.07447 0.07727 0.08595 Eigenvalues --- 0.08768 0.09209 0.09323 0.10053 0.10808 Eigenvalues --- 0.11421 0.12853 0.13698 0.15072 0.15797 Eigenvalues --- 0.16025 0.20581 0.21904 0.24486 0.25001 Eigenvalues --- 0.27867 0.28334 0.30146 0.31530 0.34151 Eigenvalues --- 0.36676 0.37015 0.37206 0.37229 0.37231 Eigenvalues --- 0.37246 0.37256 0.37263 0.37275 0.37848 Eigenvalues --- 0.38411 0.38451 0.41762 0.48393 0.51323 Eigenvalues --- 0.59270 0.80486 0.986441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 R23 R11 R2 1 0.60667 0.58896 -0.15098 -0.13625 -0.13563 D83 R14 D10 D66 D69 1 0.13272 0.12561 -0.11627 -0.10856 -0.10127 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02963 -0.04956 -0.00014 -0.10057 2 R2 0.15386 -0.13563 -0.00025 0.00121 3 R3 -0.00099 -0.00456 -0.00011 0.00361 4 R4 -0.50143 0.60667 0.00000 0.00798 5 R5 -0.00006 -0.01195 -0.00013 0.00931 6 R6 -0.00170 0.00065 -0.00006 0.01461 7 R7 -0.00158 -0.00053 0.00035 0.01852 8 R8 0.03832 -0.02753 -0.00006 0.02025 9 R9 -0.00170 -0.00203 -0.00022 0.02134 10 R10 -0.00159 0.00469 -0.00003 0.02282 11 R11 0.07574 -0.13625 -0.00008 0.03001 12 R12 -0.00099 -0.00156 0.00002 0.03324 13 R13 -0.45646 0.58896 0.00002 0.03462 14 R14 -0.11555 0.12561 0.00006 0.03553 15 R15 -0.00095 0.00118 0.00023 0.03851 16 R16 -0.00095 -0.00050 0.00029 0.04013 17 R17 0.00241 -0.00534 0.00013 0.04314 18 R18 -0.01227 -0.00743 -0.00005 0.04914 19 R19 0.00115 -0.00355 -0.00003 0.05116 20 R20 0.02122 -0.01179 0.00038 0.06419 21 R21 0.01000 -0.00643 -0.00016 0.07033 22 R22 0.00113 -0.00309 0.00042 0.07298 23 R23 0.12594 -0.15098 0.00031 0.07447 24 R24 -0.00070 -0.00646 0.00008 0.07727 25 R25 -0.00069 -0.01238 0.00022 0.08595 26 A1 0.00833 0.02981 -0.00032 0.08768 27 A2 0.01682 0.00820 0.00006 0.09209 28 A3 -0.01229 -0.03267 0.00001 0.09323 29 A4 -0.02647 0.00027 -0.00007 0.10053 30 A5 -0.01254 -0.04344 0.00020 0.10808 31 A6 0.02947 -0.02202 -0.00023 0.11421 32 A7 -0.03090 0.01533 0.00015 0.12853 33 A8 0.00600 -0.01187 0.00002 0.13698 34 A9 0.01230 0.00240 -0.00004 0.15072 35 A10 0.01089 -0.01219 -0.00016 0.15797 36 A11 0.00679 0.00874 -0.00018 0.16025 37 A12 -0.00347 -0.00444 -0.00007 0.20581 38 A13 0.02375 0.01532 0.00023 0.21904 39 A14 0.00176 -0.01246 -0.00014 0.24486 40 A15 -0.01584 0.01113 -0.00001 0.25001 41 A16 -0.00566 -0.02372 -0.00040 0.27867 42 A17 -0.00873 0.01007 0.00278 0.28334 43 A18 0.00395 -0.00249 -0.00274 0.30146 44 A19 -0.00654 0.02586 0.00193 0.31530 45 A20 -0.01718 -0.01429 0.00100 0.34151 46 A21 -0.00357 -0.04312 0.00083 0.36676 47 A22 0.02100 0.02060 0.00022 0.37015 48 A23 0.00476 -0.01785 0.00016 0.37206 49 A24 0.00509 -0.02253 0.00000 0.37229 50 A25 -0.03652 -0.00166 0.00001 0.37231 51 A26 0.01851 0.03142 -0.00004 0.37246 52 A27 0.01877 -0.02687 0.00010 0.37256 53 A28 0.03298 0.01837 -0.00043 0.37263 54 A29 -0.01634 0.01584 -0.00004 0.37275 55 A30 -0.01739 -0.03001 0.00237 0.37848 56 A31 -0.00512 -0.00623 -0.00165 0.38411 57 A32 0.00549 -0.00227 -0.00021 0.38451 58 A33 -0.00027 0.00853 -0.00001 0.41762 59 A34 0.01629 -0.02161 -0.00062 0.48393 60 A35 0.01818 -0.01176 -0.00220 0.51323 61 A36 -0.00657 0.00370 0.00034 0.59270 62 A37 -0.01189 0.00777 -0.00155 0.80486 63 A38 0.09730 -0.03639 -0.00135 0.98644 64 A39 0.01752 -0.02247 0.000001000.00000 65 A40 -0.07139 -0.03845 0.000001000.00000 66 A41 -0.04620 0.02547 0.000001000.00000 67 A42 -0.00049 -0.00354 0.000001000.00000 68 A43 0.03279 0.02667 0.000001000.00000 69 A44 -0.08190 -0.01057 0.000001000.00000 70 A45 0.01834 -0.02191 0.000001000.00000 71 A46 0.07002 -0.07972 0.000001000.00000 72 A47 0.01623 0.01444 0.000001000.00000 73 A48 0.01409 0.01245 0.000001000.00000 74 A49 -0.03897 0.03081 0.000001000.00000 75 D1 0.02010 0.09689 0.000001000.00000 76 D2 0.01875 0.08289 0.000001000.00000 77 D3 0.02438 0.07227 0.000001000.00000 78 D4 0.02962 -0.00809 0.000001000.00000 79 D5 0.02827 -0.02209 0.000001000.00000 80 D6 0.03389 -0.03271 0.000001000.00000 81 D7 -0.00032 0.03226 0.000001000.00000 82 D8 -0.00167 0.01826 0.000001000.00000 83 D9 0.00395 0.00763 0.000001000.00000 84 D10 -0.04750 -0.11627 0.000001000.00000 85 D11 -0.05419 -0.08977 0.000001000.00000 86 D12 -0.04747 -0.00510 0.000001000.00000 87 D13 -0.05416 0.02140 0.000001000.00000 88 D14 -0.02735 -0.05834 0.000001000.00000 89 D15 -0.03405 -0.03184 0.000001000.00000 90 D16 -0.08781 -0.00226 0.000001000.00000 91 D17 -0.09804 0.00270 0.000001000.00000 92 D18 -0.10837 -0.00033 0.000001000.00000 93 D19 -0.08369 0.01486 0.000001000.00000 94 D20 -0.09392 0.01982 0.000001000.00000 95 D21 -0.10425 0.01679 0.000001000.00000 96 D22 -0.10735 -0.00048 0.000001000.00000 97 D23 -0.11758 0.00448 0.000001000.00000 98 D24 -0.12792 0.00145 0.000001000.00000 99 D25 0.00274 0.00556 0.000001000.00000 100 D26 0.01229 -0.02342 0.000001000.00000 101 D27 0.00912 -0.02728 0.000001000.00000 102 D28 0.00746 0.01924 0.000001000.00000 103 D29 0.01701 -0.00974 0.000001000.00000 104 D30 0.01384 -0.01360 0.000001000.00000 105 D31 0.00153 0.02668 0.000001000.00000 106 D32 0.01108 -0.00230 0.000001000.00000 107 D33 0.00791 -0.00616 0.000001000.00000 108 D34 0.03613 -0.09040 0.000001000.00000 109 D35 0.03331 0.00211 0.000001000.00000 110 D36 0.03397 -0.04834 0.000001000.00000 111 D37 0.02290 -0.06773 0.000001000.00000 112 D38 0.02007 0.02478 0.000001000.00000 113 D39 0.02074 -0.02567 0.000001000.00000 114 D40 0.02592 -0.05692 0.000001000.00000 115 D41 0.02309 0.03559 0.000001000.00000 116 D42 0.02376 -0.01486 0.000001000.00000 117 D43 -0.06615 0.08441 0.000001000.00000 118 D44 -0.07310 0.06672 0.000001000.00000 119 D45 -0.05453 -0.00411 0.000001000.00000 120 D46 -0.06147 -0.02180 0.000001000.00000 121 D47 -0.06883 0.02834 0.000001000.00000 122 D48 -0.07578 0.01065 0.000001000.00000 123 D49 -0.09794 0.01595 0.000001000.00000 124 D50 -0.09364 0.01076 0.000001000.00000 125 D51 -0.10571 0.00108 0.000001000.00000 126 D52 -0.09141 0.00045 0.000001000.00000 127 D53 -0.08712 -0.00473 0.000001000.00000 128 D54 -0.09919 -0.01442 0.000001000.00000 129 D55 -0.11542 -0.01155 0.000001000.00000 130 D56 -0.11113 -0.01673 0.000001000.00000 131 D57 -0.12320 -0.02642 0.000001000.00000 132 D58 0.08630 0.02480 0.000001000.00000 133 D59 0.09289 -0.00594 0.000001000.00000 134 D60 0.09322 0.04798 0.000001000.00000 135 D61 0.09981 0.01723 0.000001000.00000 136 D62 0.03684 -0.03102 0.000001000.00000 137 D63 0.01591 -0.03683 0.000001000.00000 138 D64 0.03023 -0.01064 0.000001000.00000 139 D65 0.03791 0.01310 0.000001000.00000 140 D66 0.06610 -0.10856 0.000001000.00000 141 D67 0.05668 -0.00335 0.000001000.00000 142 D68 0.06437 0.02039 0.000001000.00000 143 D69 0.09255 -0.10127 0.000001000.00000 144 D70 -0.09474 0.03668 0.000001000.00000 145 D71 -0.11370 0.01703 0.000001000.00000 146 D72 0.07498 0.00269 0.000001000.00000 147 D73 0.11855 -0.02832 0.000001000.00000 148 D74 0.10118 0.07091 0.000001000.00000 149 D75 0.09875 0.02755 0.000001000.00000 150 D76 0.14232 -0.00346 0.000001000.00000 151 D77 0.12496 0.09577 0.000001000.00000 152 D78 0.08299 -0.01587 0.000001000.00000 153 D79 0.00497 -0.03071 0.000001000.00000 154 D80 -0.00614 0.09300 0.000001000.00000 155 D81 -0.01457 0.02384 0.000001000.00000 156 D82 -0.09258 0.00901 0.000001000.00000 157 D83 -0.10370 0.13272 0.000001000.00000 158 D84 0.01781 -0.07252 0.000001000.00000 159 D85 -0.06020 -0.08736 0.000001000.00000 160 D86 -0.07132 0.03635 0.000001000.00000 RFO step: Lambda0=2.001629697D-07 Lambda=-1.81410273D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02026574 RMS(Int)= 0.00016558 Iteration 2 RMS(Cart)= 0.00023703 RMS(Int)= 0.00004693 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81134 0.00209 0.00000 0.00589 0.00589 2.81723 R2 2.63678 -0.00231 0.00000 -0.00522 -0.00519 2.63159 R3 2.08300 0.00001 0.00000 0.00007 0.00007 2.08307 R4 4.09335 -0.00006 0.00000 -0.00251 -0.00251 4.09084 R5 2.87093 0.00250 0.00000 0.00773 0.00772 2.87865 R6 2.12714 0.00071 0.00000 0.00110 0.00110 2.12824 R7 2.11971 0.00062 0.00000 0.00152 0.00152 2.12123 R8 2.81582 0.00056 0.00000 0.00120 0.00120 2.81702 R9 2.12703 0.00041 0.00000 0.00104 0.00104 2.12808 R10 2.12051 0.00053 0.00000 0.00079 0.00079 2.12130 R11 2.63541 -0.00133 0.00000 -0.00299 -0.00297 2.63243 R12 2.08318 0.00002 0.00000 0.00010 0.00010 2.08328 R13 4.07782 0.00006 0.00000 0.00415 0.00413 4.08195 R14 2.64230 -0.00088 0.00000 -0.00250 -0.00245 2.63985 R15 2.08090 -0.00057 0.00000 -0.00111 -0.00111 2.07979 R16 2.08088 -0.00057 0.00000 -0.00116 -0.00116 2.07972 R17 2.66311 0.00015 0.00000 -0.00035 -0.00034 2.66277 R18 2.81065 0.00119 0.00000 0.00355 0.00355 2.81419 R19 2.30695 -0.00032 0.00000 -0.00052 -0.00052 2.30643 R20 2.66209 -0.00009 0.00000 0.00003 0.00005 2.66214 R21 2.81494 0.00044 0.00000 -0.00004 -0.00004 2.81490 R22 2.30837 -0.00236 0.00000 -0.00226 -0.00226 2.30610 R23 2.65865 0.00177 0.00000 0.00372 0.00367 2.66232 R24 2.06525 0.00036 0.00000 0.00046 0.00046 2.06571 R25 2.06436 0.00033 0.00000 0.00094 0.00094 2.06529 A1 2.09102 -0.00014 0.00000 0.00215 0.00215 2.09317 A2 2.02886 0.00011 0.00000 0.00051 0.00052 2.02938 A3 1.65036 0.00052 0.00000 0.00350 0.00344 1.65380 A4 2.09660 -0.00002 0.00000 -0.00243 -0.00242 2.09417 A5 1.69111 -0.00019 0.00000 -0.00301 -0.00305 1.68806 A6 1.71200 -0.00019 0.00000 -0.00086 -0.00080 1.71120 A7 1.98285 -0.00074 0.00000 -0.00091 -0.00104 1.98181 A8 1.87300 0.00022 0.00000 0.00234 0.00239 1.87539 A9 1.92262 0.00023 0.00000 -0.00122 -0.00119 1.92143 A10 1.90273 0.00024 0.00000 0.00130 0.00136 1.90408 A11 1.91882 0.00033 0.00000 0.00016 0.00018 1.91900 A12 1.85908 -0.00026 0.00000 -0.00165 -0.00167 1.85741 A13 1.98465 -0.00047 0.00000 -0.00261 -0.00273 1.98192 A14 1.90367 0.00015 0.00000 0.00041 0.00047 1.90414 A15 1.91612 0.00044 0.00000 0.00276 0.00278 1.91889 A16 1.87689 0.00005 0.00000 -0.00133 -0.00130 1.87559 A17 1.91916 0.00002 0.00000 0.00163 0.00168 1.92084 A18 1.85868 -0.00018 0.00000 -0.00088 -0.00089 1.85779 A19 2.09669 -0.00010 0.00000 -0.00306 -0.00309 2.09360 A20 2.02583 -0.00021 0.00000 0.00257 0.00258 2.02841 A21 1.65574 0.00060 0.00000 0.00071 0.00068 1.65641 A22 2.09360 0.00027 0.00000 -0.00022 -0.00019 2.09341 A23 1.68309 -0.00036 0.00000 0.00456 0.00452 1.68761 A24 1.71605 -0.00015 0.00000 -0.00363 -0.00357 1.71249 A25 2.06198 0.00068 0.00000 0.00172 0.00167 2.06365 A26 2.10834 -0.00039 0.00000 -0.00160 -0.00158 2.10676 A27 2.10153 -0.00032 0.00000 -0.00140 -0.00139 2.10014 A28 2.06236 0.00062 0.00000 0.00115 0.00111 2.06347 A29 2.10917 -0.00050 0.00000 -0.00221 -0.00220 2.10697 A30 2.10015 -0.00015 0.00000 0.00006 0.00006 2.10022 A31 1.90196 0.00016 0.00000 0.00077 0.00075 1.90271 A32 2.02910 -0.00033 0.00000 -0.00096 -0.00096 2.02815 A33 2.35211 0.00017 0.00000 0.00018 0.00019 2.35230 A34 1.88449 0.00003 0.00000 -0.00013 -0.00013 1.88436 A35 1.90179 0.00062 0.00000 0.00130 0.00129 1.90308 A36 2.03035 -0.00060 0.00000 -0.00196 -0.00195 2.02840 A37 2.35095 -0.00002 0.00000 0.00070 0.00070 2.35165 A38 1.76845 0.00002 0.00000 -0.01775 -0.01764 1.75080 A39 1.87344 -0.00015 0.00000 0.00410 0.00387 1.87731 A40 1.54036 0.00008 0.00000 0.00547 0.00556 1.54592 A41 1.86707 -0.00045 0.00000 -0.00020 -0.00019 1.86688 A42 2.09797 0.00007 0.00000 0.00406 0.00405 2.10202 A43 2.20222 0.00042 0.00000 -0.00046 -0.00047 2.20175 A44 1.72845 0.00014 0.00000 0.01467 0.01477 1.74322 A45 1.88203 -0.00019 0.00000 -0.00411 -0.00431 1.87772 A46 1.55081 0.00011 0.00000 -0.00427 -0.00419 1.54662 A47 1.86944 -0.00035 0.00000 -0.00174 -0.00172 1.86771 A48 2.10555 0.00005 0.00000 -0.00174 -0.00176 2.10379 A49 2.20099 0.00029 0.00000 0.00111 0.00111 2.20210 D1 -0.58441 0.00000 0.00000 0.01983 0.01983 -0.56458 D2 1.52015 0.00000 0.00000 0.02253 0.02255 1.54270 D3 -2.74589 -0.00006 0.00000 0.02123 0.02127 -2.72462 D4 2.94069 0.00014 0.00000 0.01975 0.01972 2.96041 D5 -1.23794 0.00014 0.00000 0.02245 0.02244 -1.21550 D6 0.77921 0.00008 0.00000 0.02115 0.02116 0.80037 D7 1.17188 0.00007 0.00000 0.01882 0.01874 1.19062 D8 -3.00675 0.00007 0.00000 0.02152 0.02146 -2.98529 D9 -0.98960 0.00000 0.00000 0.02022 0.02018 -0.96942 D10 0.58764 0.00028 0.00000 -0.00126 -0.00127 0.58637 D11 -2.71583 0.00011 0.00000 -0.00822 -0.00826 -2.72409 D12 -2.95243 0.00017 0.00000 -0.00047 -0.00045 -2.95288 D13 0.02729 0.00000 0.00000 -0.00744 -0.00745 0.01984 D14 -1.14539 -0.00018 0.00000 -0.00402 -0.00394 -1.14933 D15 1.83433 -0.00035 0.00000 -0.01099 -0.01093 1.82340 D16 -3.08198 0.00014 0.00000 0.02269 0.02271 -3.05927 D17 -1.13852 -0.00025 0.00000 0.02555 0.02554 -1.11298 D18 1.09179 0.00006 0.00000 0.02415 0.02417 1.11596 D19 -0.97376 0.00006 0.00000 0.02505 0.02504 -0.94872 D20 0.96970 -0.00032 0.00000 0.02791 0.02788 0.99757 D21 -3.08317 -0.00002 0.00000 0.02651 0.02650 -3.05667 D22 1.15308 -0.00005 0.00000 0.02161 0.02161 1.17470 D23 3.09653 -0.00044 0.00000 0.02446 0.02445 3.12098 D24 -0.95633 -0.00013 0.00000 0.02306 0.02307 -0.93326 D25 0.03353 0.00001 0.00000 -0.02875 -0.02873 0.00481 D26 2.12804 -0.00013 0.00000 -0.03185 -0.03183 2.09621 D27 -2.12470 -0.00001 0.00000 -0.03111 -0.03107 -2.15577 D28 -2.05419 0.00004 0.00000 -0.03204 -0.03204 -2.08623 D29 0.04031 -0.00010 0.00000 -0.03515 -0.03514 0.00517 D30 2.07076 0.00001 0.00000 -0.03440 -0.03438 2.03638 D31 2.19708 0.00002 0.00000 -0.03089 -0.03091 2.16617 D32 -1.99160 -0.00012 0.00000 -0.03400 -0.03401 -2.02561 D33 0.03885 0.00000 0.00000 -0.03325 -0.03325 0.00560 D34 0.53447 -0.00016 0.00000 0.02331 0.02332 0.55779 D35 -2.99236 -0.00018 0.00000 0.02137 0.02140 -2.97096 D36 -1.21675 -0.00008 0.00000 0.01812 0.01821 -1.19854 D37 -1.57511 -0.00009 0.00000 0.02537 0.02535 -1.54975 D38 1.18124 -0.00011 0.00000 0.02343 0.02344 1.20468 D39 2.95685 -0.00001 0.00000 0.02018 0.02025 2.97710 D40 2.69105 0.00009 0.00000 0.02629 0.02626 2.71731 D41 -0.83578 0.00007 0.00000 0.02435 0.02434 -0.81144 D42 0.93983 0.00017 0.00000 0.02110 0.02115 0.96098 D43 -0.58019 -0.00036 0.00000 -0.00713 -0.00713 -0.58731 D44 2.72194 -0.00012 0.00000 0.00192 0.00194 2.72388 D45 2.96159 -0.00023 0.00000 -0.00569 -0.00571 2.95588 D46 -0.01947 0.00001 0.00000 0.00336 0.00336 -0.01612 D47 1.15552 0.00010 0.00000 -0.00417 -0.00425 1.15127 D48 -1.82554 0.00035 0.00000 0.00488 0.00482 -1.82072 D49 3.02677 0.00017 0.00000 0.02247 0.02245 3.04922 D50 1.07216 0.00070 0.00000 0.02869 0.02869 1.10085 D51 -1.15366 0.00025 0.00000 0.02634 0.02631 -1.12736 D52 0.91310 0.00022 0.00000 0.02469 0.02471 0.93782 D53 -1.04151 0.00075 0.00000 0.03092 0.03096 -1.01055 D54 3.01586 0.00030 0.00000 0.02856 0.02857 3.04443 D55 -1.20961 0.00005 0.00000 0.02463 0.02462 -1.18499 D56 3.11896 0.00059 0.00000 0.03085 0.03087 -3.13335 D57 0.89314 0.00014 0.00000 0.02849 0.02848 0.92162 D58 0.00722 -0.00001 0.00000 -0.00487 -0.00488 0.00234 D59 -2.97337 0.00019 0.00000 0.00228 0.00230 -2.97107 D60 2.98894 -0.00026 0.00000 -0.01390 -0.01394 2.97500 D61 0.00835 -0.00006 0.00000 -0.00675 -0.00675 0.00159 D62 0.00767 -0.00003 0.00000 0.00045 0.00041 0.00808 D63 -3.13014 -0.00006 0.00000 0.00363 0.00357 -3.12657 D64 1.94899 -0.00032 0.00000 0.00062 0.00048 1.94947 D65 -0.00446 -0.00006 0.00000 -0.00021 -0.00018 -0.00464 D66 -2.69270 -0.00009 0.00000 0.00411 0.00409 -2.68861 D67 -1.19738 -0.00028 0.00000 -0.00340 -0.00352 -1.20090 D68 3.13236 -0.00003 0.00000 -0.00423 -0.00418 3.12818 D69 0.44412 -0.00006 0.00000 0.00009 0.00010 0.44421 D70 -0.00791 0.00010 0.00000 -0.00053 -0.00049 -0.00840 D71 3.12120 0.00016 0.00000 0.00230 0.00236 3.12356 D72 -1.95433 0.00016 0.00000 0.00326 0.00338 -1.95095 D73 0.00512 -0.00014 0.00000 0.00040 0.00037 0.00550 D74 2.67731 0.00004 0.00000 0.00643 0.00645 2.68376 D75 1.20300 0.00010 0.00000 -0.00029 -0.00019 1.20281 D76 -3.12073 -0.00021 0.00000 -0.00315 -0.00320 -3.12393 D77 -0.44855 -0.00003 0.00000 0.00289 0.00288 -0.44567 D78 0.04017 -0.00004 0.00000 -0.03264 -0.03264 0.00753 D79 1.88602 -0.00011 0.00000 -0.01851 -0.01849 1.86753 D80 -1.74083 -0.00017 0.00000 -0.02415 -0.02410 -1.76493 D81 -1.84624 0.00019 0.00000 -0.01424 -0.01426 -1.86050 D82 -0.00039 0.00012 0.00000 -0.00011 -0.00011 -0.00051 D83 2.65595 0.00006 0.00000 -0.00575 -0.00573 2.65022 D84 1.80095 0.00014 0.00000 -0.02232 -0.02237 1.77858 D85 -2.63639 0.00007 0.00000 -0.00820 -0.00822 -2.64461 D86 0.01995 0.00001 0.00000 -0.01384 -0.01384 0.00612 Item Value Threshold Converged? Maximum Force 0.002501 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.079634 0.001800 NO RMS Displacement 0.020267 0.001200 NO Predicted change in Energy=-9.394150D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.589798 -0.513665 -1.454552 2 6 0 -3.287933 -1.225838 -1.597683 3 6 0 -2.082885 -0.372124 -1.224154 4 6 0 -2.442627 1.005521 -0.782712 5 6 0 -3.644177 1.230338 -0.114693 6 6 0 -4.749382 0.449513 -0.461528 7 1 0 -1.530583 -0.865438 -0.375761 8 1 0 -3.321645 -2.129433 -0.926306 9 1 0 -3.173258 -1.612840 -2.645106 10 1 0 -5.472564 -1.021002 -1.876954 11 1 0 -1.605431 1.712589 -0.662308 12 1 0 -3.764762 2.101233 0.547327 13 1 0 -5.749589 0.699936 -0.076733 14 1 0 -1.365045 -0.325096 -2.085899 15 6 0 -5.429563 1.725677 -2.967939 16 8 0 -5.035862 3.010448 -2.543844 17 6 0 -3.634923 3.008844 -2.395796 18 6 0 -3.112440 1.654773 -2.730980 19 6 0 -4.221998 0.862067 -3.084998 20 1 0 -2.088933 1.530420 -3.094160 21 1 0 -4.213552 0.008855 -3.767934 22 8 0 -6.623982 1.563982 -3.159941 23 8 0 -3.128224 4.063435 -2.048926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490814 0.000000 3 C 2.521454 1.523317 0.000000 4 C 2.714708 2.521445 1.490702 0.000000 5 C 2.393944 2.891188 2.497283 1.393023 0.000000 6 C 1.392579 2.496694 2.892558 2.394457 1.396947 7 H 3.262871 2.170544 1.126129 2.120830 2.987928 8 H 2.120839 1.126218 2.170570 3.259023 3.471427 9 H 2.152252 1.122504 2.178852 3.295171 3.835156 10 H 1.102312 2.211914 3.512423 3.805875 3.393685 11 H 3.806613 3.512847 2.211258 1.102424 2.165394 12 H 3.394981 3.987209 3.476255 2.172010 1.100577 13 H 2.171711 3.475866 3.988811 3.395260 2.171527 14 H 3.291380 2.178804 1.122546 2.151749 3.391087 15 C 2.830230 3.895590 4.317616 3.770363 3.402055 16 O 3.715495 4.679379 4.680112 3.721046 3.317582 17 C 3.769058 4.323184 3.900322 2.834945 2.892507 18 C 2.917872 3.100496 2.727419 2.160075 2.703303 19 C 2.164780 2.728357 3.092212 2.913291 3.048313 20 H 3.622282 3.357678 2.667701 2.396542 3.374323 21 H 2.401317 2.662936 3.340016 3.611242 3.893890 22 O 3.370887 4.620927 5.302579 4.842193 4.273651 23 O 4.841418 5.310889 4.631109 3.379967 3.468992 6 7 8 9 10 6 C 0.000000 7 H 3.478091 0.000000 8 H 2.984194 2.260240 0.000000 9 H 3.391974 2.899469 1.800878 0.000000 10 H 2.165373 4.221018 2.599770 2.495424 0.000000 11 H 3.394127 2.594983 4.216185 4.177086 4.889029 12 H 2.171507 3.826850 4.501831 4.933138 4.306052 13 H 1.100542 4.509970 3.823875 4.310796 2.505826 14 H 3.833058 1.801095 2.903200 2.289242 4.171290 15 C 2.893672 5.351197 4.844941 4.042380 2.955731 16 O 3.313080 5.657743 5.654497 4.985413 4.109506 17 C 3.396114 4.849624 5.353451 4.651372 4.459348 18 C 3.046743 3.794837 4.197716 3.269307 3.668694 19 C 2.707569 4.191414 3.797322 2.723697 2.563052 20 H 3.895780 3.666276 4.428735 3.355219 4.409116 21 H 3.378404 4.412431 3.666418 2.229989 2.494298 22 O 3.469525 6.292572 5.434691 4.718555 3.107083 23 O 4.267132 5.444789 6.296769 5.707676 5.601518 11 12 13 14 15 11 H 0.000000 12 H 2.505388 0.000000 13 H 4.306090 2.508511 0.000000 14 H 2.497310 4.310405 4.930686 0.000000 15 C 4.465433 3.907647 3.084418 4.637238 0.000000 16 O 4.122192 3.463771 3.454635 4.981010 1.409075 17 C 2.967169 3.082627 3.896270 4.045187 2.279167 18 C 2.560043 3.372262 3.861514 2.718344 2.330287 19 C 3.665957 3.865021 3.377792 3.251113 1.489208 20 H 2.486135 4.049032 4.816116 2.232385 3.348712 21 H 4.398854 4.816735 4.057335 3.324870 2.250812 22 O 5.607683 4.712496 3.319233 5.690220 1.220511 23 O 3.125394 3.316014 4.698321 4.729627 3.406738 16 17 18 19 20 16 O 0.000000 17 C 1.408741 0.000000 18 C 2.360599 1.489580 0.000000 19 C 2.360246 2.329874 1.408840 0.000000 20 H 3.343310 2.250230 1.093129 2.235341 0.000000 21 H 3.344271 3.349255 2.235345 1.092906 2.698729 22 O 2.234718 3.406761 3.538811 2.503563 4.535651 23 O 2.234460 1.220338 2.503418 3.538156 2.930667 21 22 23 21 H 0.000000 22 O 2.932277 0.000000 23 O 4.535697 4.438688 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 -1.303709 1.355351 0.302715 2 6 0 -2.403062 0.763419 -0.511881 3 6 0 -2.401533 -0.759870 -0.520906 4 6 0 -1.305026 -1.359335 0.291809 5 6 0 -0.847759 -0.704917 1.433368 6 6 0 -0.845765 0.692020 1.438301 7 1 0 -3.377102 -1.131829 -0.098912 8 1 0 -3.377260 1.128336 -0.080439 9 1 0 -2.356192 1.152713 -1.563674 10 1 0 -1.151709 2.442360 0.200744 11 1 0 -1.157921 -2.446639 0.184715 12 1 0 -0.352095 -1.264234 2.241297 13 1 0 -0.347262 1.244259 2.249301 14 1 0 -2.347990 -1.136475 -1.577036 15 6 0 1.464882 1.141778 -0.244543 16 8 0 2.156372 0.004253 0.217379 17 6 0 1.470418 -1.137380 -0.241634 18 6 0 0.278521 -0.706199 -1.024138 19 6 0 0.275715 0.702638 -1.026065 20 1 0 -0.137448 -1.352944 -1.801068 21 1 0 -0.147378 1.345767 -1.801835 22 8 0 1.944269 2.223062 0.056555 23 8 0 1.956392 -2.215608 0.059160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580408 0.8575830 0.6506157 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5880575939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004133 -0.000277 0.002425 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515015093337E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000348695 -0.000308539 -0.000440563 2 6 -0.000003486 0.000159136 0.000083724 3 6 -0.000210451 -0.000043932 -0.000071359 4 6 0.000119000 -0.000072776 0.000045874 5 6 0.000180812 0.000211884 0.000174592 6 6 -0.000238505 -0.000030470 0.000182625 7 1 -0.000060222 -0.000009160 -0.000040087 8 1 0.000017799 0.000089800 -0.000018399 9 1 0.000004333 0.000053010 0.000063770 10 1 0.000005331 -0.000027067 -0.000022952 11 1 -0.000013909 0.000009294 -0.000049597 12 1 -0.000015304 0.000051517 0.000035733 13 1 -0.000074925 0.000035174 0.000048692 14 1 -0.000051395 -0.000035528 0.000054053 15 6 0.000248928 -0.000060827 0.000094332 16 8 -0.000062261 -0.000096069 0.000018591 17 6 -0.000036981 -0.000405191 -0.000216011 18 6 -0.000284796 -0.000155611 -0.000272441 19 6 0.000111524 0.000234068 0.000169043 20 1 -0.000092750 -0.000034646 0.000003548 21 1 0.000001361 0.000054025 0.000034680 22 8 -0.000116560 -0.000025285 -0.000082786 23 8 0.000223762 0.000407195 0.000204940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440563 RMS 0.000153650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503051 RMS 0.000080462 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 24 28 29 31 32 37 38 39 41 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 --- -0.10047 0.00029 0.00431 0.00789 0.01094 Eigenvalues --- 0.01453 0.01853 0.02032 0.02120 0.02293 Eigenvalues --- 0.02971 0.03326 0.03466 0.03560 0.03851 Eigenvalues --- 0.03989 0.04299 0.04909 0.05114 0.06375 Eigenvalues --- 0.07028 0.07302 0.07450 0.07716 0.08579 Eigenvalues --- 0.08763 0.09217 0.09311 0.10055 0.10800 Eigenvalues --- 0.11405 0.12849 0.13675 0.15057 0.15774 Eigenvalues --- 0.16008 0.20581 0.21909 0.24487 0.25002 Eigenvalues --- 0.27864 0.28371 0.30280 0.31578 0.34180 Eigenvalues --- 0.36685 0.37014 0.37206 0.37229 0.37231 Eigenvalues --- 0.37246 0.37256 0.37264 0.37275 0.37902 Eigenvalues --- 0.38439 0.38454 0.41912 0.48446 0.51358 Eigenvalues --- 0.59278 0.80499 0.986771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 R23 R11 R2 1 0.60726 0.58842 -0.15025 -0.13637 -0.13469 D83 R14 D10 D66 D69 1 0.13268 0.12535 -0.11651 -0.10868 -0.10220 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02975 -0.05028 0.00004 -0.10047 2 R2 0.15287 -0.13469 -0.00009 0.00029 3 R3 -0.00069 -0.00455 0.00005 0.00431 4 R4 -0.49886 0.60726 0.00002 0.00789 5 R5 -0.00018 -0.01187 -0.00011 0.01094 6 R6 -0.00119 0.00056 0.00001 0.01453 7 R7 -0.00111 -0.00046 -0.00001 0.01853 8 R8 0.03771 -0.02726 -0.00004 0.02032 9 R9 -0.00119 -0.00201 -0.00002 0.02120 10 R10 -0.00111 0.00467 -0.00004 0.02293 11 R11 0.07573 -0.13637 -0.00002 0.02971 12 R12 -0.00069 -0.00151 -0.00004 0.03326 13 R13 -0.45471 0.58842 0.00001 0.03466 14 R14 -0.11584 0.12535 0.00002 0.03560 15 R15 -0.00065 0.00119 0.00001 0.03851 16 R16 -0.00065 -0.00047 -0.00001 0.03989 17 R17 0.00223 -0.00564 0.00000 0.04299 18 R18 -0.01259 -0.00779 0.00002 0.04909 19 R19 0.00080 -0.00359 0.00002 0.05114 20 R20 0.02085 -0.01196 0.00003 0.06375 21 R21 0.00939 -0.00627 -0.00003 0.07028 22 R22 0.00081 -0.00315 -0.00002 0.07302 23 R23 0.12592 -0.15025 -0.00003 0.07450 24 R24 -0.00049 -0.00632 0.00003 0.07716 25 R25 -0.00049 -0.01229 0.00001 0.08579 26 A1 0.00895 0.02992 -0.00003 0.08763 27 A2 0.01669 0.00840 0.00000 0.09217 28 A3 -0.01360 -0.03388 -0.00008 0.09311 29 A4 -0.02578 -0.00015 0.00006 0.10055 30 A5 -0.01285 -0.04271 -0.00002 0.10800 31 A6 0.02797 -0.02148 -0.00002 0.11405 32 A7 -0.02976 0.01423 -0.00004 0.12849 33 A8 0.00595 -0.01172 -0.00004 0.13675 34 A9 0.01177 0.00242 -0.00001 0.15057 35 A10 0.01064 -0.01169 0.00001 0.15774 36 A11 0.00659 0.00926 0.00003 0.16008 37 A12 -0.00362 -0.00443 0.00009 0.20581 38 A13 0.02335 0.01631 0.00003 0.21909 39 A14 0.00204 -0.01265 0.00002 0.24487 40 A15 -0.01569 0.01115 0.00000 0.25002 41 A16 -0.00591 -0.02455 0.00006 0.27864 42 A17 -0.00812 0.00958 -0.00035 0.28371 43 A18 0.00357 -0.00213 0.00035 0.30280 44 A19 -0.00624 0.02627 -0.00032 0.31578 45 A20 -0.01673 -0.01481 -0.00003 0.34180 46 A21 -0.00411 -0.04232 -0.00016 0.36685 47 A22 0.02125 0.02060 -0.00002 0.37014 48 A23 0.00386 -0.01812 -0.00003 0.37206 49 A24 0.00393 -0.02241 0.00000 0.37229 50 A25 -0.03551 -0.00206 0.00001 0.37231 51 A26 0.01804 0.03146 0.00003 0.37246 52 A27 0.01821 -0.02628 -0.00001 0.37256 53 A28 0.03291 0.01882 0.00006 0.37264 54 A29 -0.01639 0.01557 0.00000 0.37275 55 A30 -0.01735 -0.03006 -0.00026 0.37902 56 A31 -0.00525 -0.00644 0.00034 0.38439 57 A32 0.00480 -0.00207 0.00010 0.38454 58 A33 0.00062 0.00855 0.00012 0.41912 59 A34 0.01681 -0.02149 0.00016 0.48446 60 A35 0.01749 -0.01131 0.00039 0.51358 61 A36 -0.00699 0.00358 -0.00007 0.59278 62 A37 -0.01071 0.00749 0.00028 0.80499 63 A38 0.09531 -0.03474 0.00036 0.98677 64 A39 0.01846 -0.02279 0.000001000.00000 65 A40 -0.07299 -0.03996 0.000001000.00000 66 A41 -0.04548 0.02458 0.000001000.00000 67 A42 -0.00053 -0.00392 0.000001000.00000 68 A43 0.03350 0.02744 0.000001000.00000 69 A44 -0.08262 -0.01189 0.000001000.00000 70 A45 0.01919 -0.02200 0.000001000.00000 71 A46 0.06710 -0.07833 0.000001000.00000 72 A47 0.01575 0.01497 0.000001000.00000 73 A48 0.01427 0.01296 0.000001000.00000 74 A49 -0.03742 0.03029 0.000001000.00000 75 D1 0.02292 0.09718 0.000001000.00000 76 D2 0.02182 0.08324 0.000001000.00000 77 D3 0.02699 0.07274 0.000001000.00000 78 D4 0.02905 -0.00777 0.000001000.00000 79 D5 0.02795 -0.02171 0.000001000.00000 80 D6 0.03312 -0.03220 0.000001000.00000 81 D7 0.00143 0.03259 0.000001000.00000 82 D8 0.00034 0.01865 0.000001000.00000 83 D9 0.00550 0.00816 0.000001000.00000 84 D10 -0.04945 -0.11651 0.000001000.00000 85 D11 -0.05659 -0.09050 0.000001000.00000 86 D12 -0.04613 -0.00545 0.000001000.00000 87 D13 -0.05327 0.02056 0.000001000.00000 88 D14 -0.02766 -0.05742 0.000001000.00000 89 D15 -0.03480 -0.03141 0.000001000.00000 90 D16 -0.09049 -0.00196 0.000001000.00000 91 D17 -0.10108 0.00269 0.000001000.00000 92 D18 -0.11141 0.00049 0.000001000.00000 93 D19 -0.08606 0.01508 0.000001000.00000 94 D20 -0.09665 0.01973 0.000001000.00000 95 D21 -0.10698 0.01753 0.000001000.00000 96 D22 -0.10949 -0.00012 0.000001000.00000 97 D23 -0.12008 0.00454 0.000001000.00000 98 D24 -0.13041 0.00234 0.000001000.00000 99 D25 0.00145 0.00497 0.000001000.00000 100 D26 0.01053 -0.02448 0.000001000.00000 101 D27 0.00713 -0.02803 0.000001000.00000 102 D28 0.00575 0.01881 0.000001000.00000 103 D29 0.01483 -0.01064 0.000001000.00000 104 D30 0.01143 -0.01419 0.000001000.00000 105 D31 0.00025 0.02564 0.000001000.00000 106 D32 0.00933 -0.00381 0.000001000.00000 107 D33 0.00593 -0.00736 0.000001000.00000 108 D34 0.03471 -0.08957 0.000001000.00000 109 D35 0.03475 0.00214 0.000001000.00000 110 D36 0.03390 -0.04800 0.000001000.00000 111 D37 0.02165 -0.06682 0.000001000.00000 112 D38 0.02168 0.02490 0.000001000.00000 113 D39 0.02083 -0.02524 0.000001000.00000 114 D40 0.02493 -0.05568 0.000001000.00000 115 D41 0.02497 0.03604 0.000001000.00000 116 D42 0.02412 -0.01410 0.000001000.00000 117 D43 -0.06297 0.08393 0.000001000.00000 118 D44 -0.06957 0.06589 0.000001000.00000 119 D45 -0.05431 -0.00346 0.000001000.00000 120 D46 -0.06091 -0.02150 0.000001000.00000 121 D47 -0.06683 0.02897 0.000001000.00000 122 D48 -0.07342 0.01093 0.000001000.00000 123 D49 -0.10149 0.01659 0.000001000.00000 124 D50 -0.09686 0.01128 0.000001000.00000 125 D51 -0.10886 0.00198 0.000001000.00000 126 D52 -0.09500 0.00083 0.000001000.00000 127 D53 -0.09037 -0.00448 0.000001000.00000 128 D54 -0.10237 -0.01379 0.000001000.00000 129 D55 -0.11881 -0.01109 0.000001000.00000 130 D56 -0.11417 -0.01639 0.000001000.00000 131 D57 -0.12617 -0.02570 0.000001000.00000 132 D58 0.08509 0.02514 0.000001000.00000 133 D59 0.09213 -0.00531 0.000001000.00000 134 D60 0.09167 0.04892 0.000001000.00000 135 D61 0.09871 0.01846 0.000001000.00000 136 D62 0.03806 -0.02987 0.000001000.00000 137 D63 0.01728 -0.03507 0.000001000.00000 138 D64 0.02881 -0.01178 0.000001000.00000 139 D65 0.03603 0.01232 0.000001000.00000 140 D66 0.06126 -0.10868 0.000001000.00000 141 D67 0.05509 -0.00530 0.000001000.00000 142 D68 0.06232 0.01880 0.000001000.00000 143 D69 0.08755 -0.10220 0.000001000.00000 144 D70 -0.09503 0.03562 0.000001000.00000 145 D71 -0.11404 0.01463 0.000001000.00000 146 D72 0.07361 0.00333 0.000001000.00000 147 D73 0.11766 -0.02773 0.000001000.00000 148 D74 0.10249 0.07242 0.000001000.00000 149 D75 0.09754 0.02990 0.000001000.00000 150 D76 0.14158 -0.00115 0.000001000.00000 151 D77 0.12642 0.09900 0.000001000.00000 152 D78 0.08365 -0.01295 0.000001000.00000 153 D79 0.00507 -0.02915 0.000001000.00000 154 D80 -0.00319 0.09443 0.000001000.00000 155 D81 -0.01227 0.02530 0.000001000.00000 156 D82 -0.09085 0.00911 0.000001000.00000 157 D83 -0.09911 0.13268 0.000001000.00000 158 D84 0.01767 -0.07143 0.000001000.00000 159 D85 -0.06091 -0.08762 0.000001000.00000 160 D86 -0.06917 0.03596 0.000001000.00000 RFO step: Lambda0=1.854980520D-08 Lambda=-2.74628435D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02811150 RMS(Int)= 0.00032188 Iteration 2 RMS(Cart)= 0.00045555 RMS(Int)= 0.00009569 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81723 -0.00028 0.00000 -0.00321 -0.00321 2.81402 R2 2.63159 0.00035 0.00000 0.00443 0.00446 2.63606 R3 2.08307 0.00002 0.00000 0.00043 0.00043 2.08349 R4 4.09084 -0.00005 0.00000 -0.00489 -0.00492 4.08592 R5 2.87865 -0.00028 0.00000 -0.00429 -0.00429 2.87436 R6 2.12824 -0.00008 0.00000 -0.00107 -0.00107 2.12718 R7 2.12123 -0.00008 0.00000 -0.00020 -0.00020 2.12103 R8 2.81702 -0.00006 0.00000 -0.00153 -0.00154 2.81548 R9 2.12808 -0.00006 0.00000 -0.00050 -0.00050 2.12758 R10 2.12130 -0.00008 0.00000 -0.00102 -0.00102 2.12028 R11 2.63243 0.00009 0.00000 0.00154 0.00158 2.63401 R12 2.08328 -0.00001 0.00000 -0.00029 -0.00029 2.08299 R13 4.08195 0.00008 0.00000 0.00305 0.00304 4.08499 R14 2.63985 0.00025 0.00000 0.00270 0.00278 2.64262 R15 2.07979 0.00006 0.00000 0.00059 0.00059 2.08038 R16 2.07972 0.00009 0.00000 0.00105 0.00105 2.08077 R17 2.66277 -0.00003 0.00000 -0.00057 -0.00054 2.66223 R18 2.81419 -0.00018 0.00000 -0.00133 -0.00135 2.81284 R19 2.30643 0.00013 0.00000 0.00064 0.00064 2.30707 R20 2.66214 0.00006 0.00000 0.00116 0.00120 2.66333 R21 2.81490 -0.00010 0.00000 -0.00213 -0.00214 2.81276 R22 2.30610 0.00050 0.00000 0.00256 0.00256 2.30867 R23 2.66232 -0.00032 0.00000 -0.00242 -0.00254 2.65979 R24 2.06571 -0.00008 0.00000 -0.00105 -0.00105 2.06466 R25 2.06529 -0.00006 0.00000 -0.00028 -0.00028 2.06501 A1 2.09317 0.00000 0.00000 0.00406 0.00398 2.09715 A2 2.02938 0.00001 0.00000 -0.00297 -0.00291 2.02647 A3 1.65380 -0.00002 0.00000 0.00031 0.00022 1.65402 A4 2.09417 -0.00002 0.00000 0.00019 0.00022 2.09439 A5 1.68806 0.00003 0.00000 -0.00526 -0.00531 1.68274 A6 1.71120 0.00001 0.00000 0.00183 0.00195 1.71315 A7 1.98181 0.00006 0.00000 0.00207 0.00177 1.98358 A8 1.87539 -0.00001 0.00000 0.00185 0.00193 1.87731 A9 1.92143 -0.00002 0.00000 -0.00189 -0.00179 1.91965 A10 1.90408 -0.00002 0.00000 -0.00077 -0.00064 1.90345 A11 1.91900 -0.00005 0.00000 -0.00164 -0.00160 1.91740 A12 1.85741 0.00003 0.00000 0.00038 0.00033 1.85774 A13 1.98192 0.00010 0.00000 0.00041 0.00009 1.98200 A14 1.90414 -0.00002 0.00000 -0.00100 -0.00087 1.90326 A15 1.91889 -0.00008 0.00000 -0.00123 -0.00117 1.91772 A16 1.87559 -0.00002 0.00000 -0.00068 -0.00057 1.87502 A17 1.92084 0.00000 0.00000 0.00244 0.00253 1.92337 A18 1.85779 0.00002 0.00000 0.00002 -0.00003 1.85775 A19 2.09360 0.00002 0.00000 -0.00397 -0.00402 2.08957 A20 2.02841 0.00002 0.00000 0.00329 0.00334 2.03175 A21 1.65641 -0.00011 0.00000 -0.00142 -0.00152 1.65489 A22 2.09341 -0.00003 0.00000 0.00061 0.00064 2.09405 A23 1.68761 0.00007 0.00000 0.00587 0.00581 1.69342 A24 1.71249 0.00002 0.00000 -0.00456 -0.00443 1.70805 A25 2.06365 -0.00012 0.00000 -0.00196 -0.00206 2.06159 A26 2.10676 0.00007 0.00000 0.00145 0.00149 2.10825 A27 2.10014 0.00005 0.00000 0.00096 0.00100 2.10114 A28 2.06347 -0.00008 0.00000 -0.00044 -0.00054 2.06293 A29 2.10697 0.00006 0.00000 0.00036 0.00042 2.10739 A30 2.10022 0.00001 0.00000 -0.00024 -0.00021 2.10001 A31 1.90271 -0.00002 0.00000 -0.00006 -0.00010 1.90260 A32 2.02815 0.00004 0.00000 0.00059 0.00061 2.02876 A33 2.35230 -0.00002 0.00000 -0.00054 -0.00052 2.35178 A34 1.88436 -0.00003 0.00000 0.00015 0.00016 1.88451 A35 1.90308 -0.00010 0.00000 -0.00160 -0.00165 1.90143 A36 2.02840 0.00008 0.00000 0.00095 0.00096 2.02936 A37 2.35165 0.00002 0.00000 0.00073 0.00074 2.35239 A38 1.75080 -0.00011 0.00000 -0.02004 -0.01984 1.73096 A39 1.87731 0.00003 0.00000 0.00517 0.00477 1.88208 A40 1.54592 0.00004 0.00000 0.00654 0.00671 1.55263 A41 1.86688 0.00009 0.00000 0.00191 0.00194 1.86882 A42 2.10202 0.00000 0.00000 0.00382 0.00381 2.10583 A43 2.20175 -0.00008 0.00000 -0.00249 -0.00251 2.19924 A44 1.74322 -0.00003 0.00000 0.01830 0.01850 1.76171 A45 1.87772 0.00005 0.00000 -0.00415 -0.00457 1.87315 A46 1.54662 -0.00002 0.00000 -0.00560 -0.00544 1.54118 A47 1.86771 0.00005 0.00000 -0.00037 -0.00034 1.86737 A48 2.10379 0.00001 0.00000 -0.00292 -0.00294 2.10084 A49 2.20210 -0.00006 0.00000 -0.00011 -0.00011 2.20199 D1 -0.56458 -0.00004 0.00000 0.03348 0.03347 -0.53111 D2 1.54270 -0.00003 0.00000 0.03510 0.03512 1.57782 D3 -2.72462 -0.00001 0.00000 0.03558 0.03564 -2.68897 D4 2.96041 -0.00002 0.00000 0.02998 0.02992 2.99033 D5 -1.21550 -0.00001 0.00000 0.03160 0.03157 -1.18393 D6 0.80037 0.00001 0.00000 0.03208 0.03210 0.83247 D7 1.19062 -0.00003 0.00000 0.02830 0.02814 1.21876 D8 -2.98529 -0.00001 0.00000 0.02991 0.02979 -2.95550 D9 -0.96942 0.00001 0.00000 0.03039 0.03031 -0.93910 D10 0.58637 0.00002 0.00000 -0.00444 -0.00446 0.58191 D11 -2.72409 0.00000 0.00000 -0.00661 -0.00666 -2.73076 D12 -2.95288 0.00001 0.00000 -0.00145 -0.00142 -2.95430 D13 0.01984 -0.00001 0.00000 -0.00362 -0.00362 0.01622 D14 -1.14933 0.00003 0.00000 -0.00251 -0.00235 -1.15167 D15 1.82340 0.00001 0.00000 -0.00467 -0.00455 1.81885 D16 -3.05927 0.00002 0.00000 0.03079 0.03087 -3.02840 D17 -1.11298 0.00008 0.00000 0.03658 0.03662 -1.07636 D18 1.11596 0.00002 0.00000 0.03344 0.03351 1.14946 D19 -0.94872 0.00002 0.00000 0.03411 0.03408 -0.91463 D20 0.99757 0.00008 0.00000 0.03990 0.03984 1.03741 D21 -3.05667 0.00001 0.00000 0.03676 0.03672 -3.01995 D22 1.17470 0.00001 0.00000 0.03346 0.03348 1.20818 D23 3.12098 0.00007 0.00000 0.03925 0.03924 -3.12297 D24 -0.93326 0.00001 0.00000 0.03611 0.03612 -0.89714 D25 0.00481 0.00001 0.00000 -0.04514 -0.04515 -0.04035 D26 2.09621 0.00004 0.00000 -0.04643 -0.04644 2.04977 D27 -2.15577 0.00000 0.00000 -0.04769 -0.04764 -2.20341 D28 -2.08623 -0.00001 0.00000 -0.04829 -0.04830 -2.13453 D29 0.00517 0.00002 0.00000 -0.04958 -0.04959 -0.04442 D30 2.03638 -0.00002 0.00000 -0.05084 -0.05079 1.98559 D31 2.16617 -0.00001 0.00000 -0.04737 -0.04743 2.11874 D32 -2.02561 0.00002 0.00000 -0.04866 -0.04872 -2.07433 D33 0.00560 -0.00001 0.00000 -0.04992 -0.04992 -0.04432 D34 0.55779 0.00006 0.00000 0.03430 0.03430 0.59209 D35 -2.97096 0.00007 0.00000 0.03433 0.03439 -2.93657 D36 -1.19854 0.00004 0.00000 0.02906 0.02921 -1.16933 D37 -1.54975 0.00004 0.00000 0.03578 0.03574 -1.51401 D38 1.20468 0.00004 0.00000 0.03580 0.03583 1.24051 D39 2.97710 0.00002 0.00000 0.03053 0.03065 3.00775 D40 2.71731 0.00002 0.00000 0.03486 0.03477 2.75208 D41 -0.81144 0.00003 0.00000 0.03488 0.03486 -0.77658 D42 0.96098 0.00000 0.00000 0.02961 0.02968 0.99066 D43 -0.58731 0.00003 0.00000 -0.00377 -0.00373 -0.59104 D44 2.72388 0.00003 0.00000 -0.00682 -0.00674 2.71714 D45 2.95588 0.00001 0.00000 -0.00433 -0.00437 2.95151 D46 -0.01612 0.00001 0.00000 -0.00739 -0.00737 -0.02349 D47 1.15127 -0.00005 0.00000 -0.00274 -0.00290 1.14837 D48 -1.82072 -0.00005 0.00000 -0.00580 -0.00591 -1.82663 D49 3.04922 0.00001 0.00000 0.02986 0.02979 3.07901 D50 1.10085 -0.00006 0.00000 0.03438 0.03434 1.13519 D51 -1.12736 0.00000 0.00000 0.03346 0.03339 -1.09397 D52 0.93782 0.00000 0.00000 0.03318 0.03320 0.97102 D53 -1.01055 -0.00007 0.00000 0.03770 0.03775 -0.97280 D54 3.04443 -0.00001 0.00000 0.03678 0.03680 3.08122 D55 -1.18499 0.00001 0.00000 0.03217 0.03215 -1.15283 D56 -3.13335 -0.00006 0.00000 0.03668 0.03670 -3.09665 D57 0.92162 0.00001 0.00000 0.03576 0.03575 0.95737 D58 0.00234 -0.00001 0.00000 -0.01026 -0.01024 -0.00790 D59 -2.97107 0.00000 0.00000 -0.00816 -0.00810 -2.97917 D60 2.97500 -0.00002 0.00000 -0.00717 -0.00720 2.96780 D61 0.00159 0.00000 0.00000 -0.00507 -0.00506 -0.00347 D62 0.00808 0.00003 0.00000 -0.00626 -0.00635 0.00173 D63 -3.12657 0.00005 0.00000 -0.00479 -0.00491 -3.13148 D64 1.94947 0.00003 0.00000 0.01091 0.01064 1.96011 D65 -0.00464 -0.00003 0.00000 0.00823 0.00828 0.00364 D66 -2.68861 -0.00001 0.00000 0.01472 0.01471 -2.67390 D67 -1.20090 0.00001 0.00000 0.00905 0.00883 -1.19207 D68 3.12818 -0.00005 0.00000 0.00637 0.00647 3.13465 D69 0.44421 -0.00002 0.00000 0.01286 0.01289 0.45711 D70 -0.00840 -0.00002 0.00000 0.00208 0.00216 -0.00623 D71 3.12356 0.00000 0.00000 0.00894 0.00906 3.13262 D72 -1.95095 -0.00002 0.00000 0.00492 0.00518 -1.94577 D73 0.00550 0.00000 0.00000 0.00310 0.00305 0.00855 D74 2.68376 0.00000 0.00000 0.00842 0.00844 2.69219 D75 1.20281 -0.00005 0.00000 -0.00374 -0.00353 1.19928 D76 -3.12393 -0.00003 0.00000 -0.00556 -0.00566 -3.12959 D77 -0.44567 -0.00003 0.00000 -0.00025 -0.00027 -0.44594 D78 0.00753 -0.00006 0.00000 -0.04512 -0.04512 -0.03758 D79 1.86753 -0.00005 0.00000 -0.02636 -0.02630 1.84122 D80 -1.76493 -0.00005 0.00000 -0.03428 -0.03418 -1.79911 D81 -1.86050 0.00001 0.00000 -0.02547 -0.02552 -1.88602 D82 -0.00051 0.00002 0.00000 -0.00671 -0.00671 -0.00721 D83 2.65022 0.00002 0.00000 -0.01463 -0.01458 2.63564 D84 1.77858 -0.00003 0.00000 -0.03345 -0.03355 1.74503 D85 -2.64461 -0.00002 0.00000 -0.01469 -0.01474 -2.65935 D86 0.00612 -0.00001 0.00000 -0.02261 -0.02261 -0.01650 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.099232 0.001800 NO RMS Displacement 0.028115 0.001200 NO Predicted change in Energy=-1.406427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.581615 -0.527914 -1.457274 2 6 0 -3.270550 -1.217062 -1.611066 3 6 0 -2.080278 -0.361956 -1.204102 4 6 0 -2.454222 1.017257 -0.782558 5 6 0 -3.660391 1.233794 -0.118397 6 6 0 -4.755032 0.434460 -0.462476 7 1 0 -1.557205 -0.850138 -0.334823 8 1 0 -3.295473 -2.141595 -0.969417 9 1 0 -3.143574 -1.568300 -2.669502 10 1 0 -5.456819 -1.050900 -1.876908 11 1 0 -1.626916 1.737026 -0.670743 12 1 0 -3.793301 2.107364 0.538234 13 1 0 -5.758898 0.670550 -0.076562 14 1 0 -1.334824 -0.322360 -2.041734 15 6 0 -5.435794 1.745180 -2.945722 16 8 0 -5.011446 3.025805 -2.539989 17 6 0 -3.608116 2.998840 -2.412428 18 6 0 -3.118810 1.633074 -2.745199 19 6 0 -4.246431 0.860404 -3.080615 20 1 0 -2.102300 1.480363 -3.115466 21 1 0 -4.264862 0.010954 -3.767793 22 8 0 -6.636588 1.602500 -3.113661 23 8 0 -3.075713 4.044849 -2.073383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489116 0.000000 3 C 2.519588 1.521044 0.000000 4 C 2.714516 2.518928 1.489886 0.000000 5 C 2.396844 2.895985 2.494379 1.393859 0.000000 6 C 1.394940 2.500094 2.887663 2.394961 1.398416 7 H 3.242033 2.167713 1.125865 2.119498 2.968671 8 H 2.120409 1.125654 2.167693 3.274289 3.500093 9 H 2.149386 1.122398 2.175606 3.274274 3.824522 10 H 1.102538 2.208632 3.511174 3.806635 3.396961 11 H 3.805106 3.508900 2.212631 1.102273 2.166414 12 H 3.398261 3.993065 3.473862 2.173926 1.100888 13 H 2.174552 3.479893 3.983674 3.396987 2.173184 14 H 3.305374 2.175547 1.122006 2.152475 3.395453 15 C 2.848167 3.904416 4.328135 3.754854 3.377475 16 O 3.739779 4.679267 4.674748 3.696245 3.301630 17 C 3.781272 4.304644 3.884494 2.813294 2.894944 18 C 2.910055 3.071247 2.726476 2.161682 2.711608 19 C 2.162178 2.725395 3.115716 2.918507 3.042630 20 H 3.595800 3.302139 2.654795 2.404324 3.386866 21 H 2.393576 2.673602 3.388802 3.633551 3.895999 22 O 3.391931 4.640898 5.316528 4.823769 4.238549 23 O 4.853606 5.285773 4.600703 3.349446 3.473592 6 7 8 9 10 6 C 0.000000 7 H 3.448563 0.000000 8 H 3.003891 2.256579 0.000000 9 H 3.388039 2.912567 1.800563 0.000000 10 H 2.167813 4.198253 2.585455 2.499402 0.000000 11 H 3.394874 2.609813 4.232847 4.149756 4.888305 12 H 2.173697 3.809091 4.535912 4.921607 4.309853 13 H 1.101097 4.475871 3.843672 4.309954 2.509160 14 H 3.842481 1.800429 2.881601 2.284303 4.189127 15 C 2.889279 5.347516 4.857343 4.038530 2.993471 16 O 3.331198 5.640698 5.666859 4.961000 4.154222 17 C 3.419617 4.830871 5.348280 4.597897 4.483846 18 C 3.053641 3.796691 4.175253 3.202365 3.663868 19 C 2.700880 4.206811 3.791237 2.698872 2.562622 20 H 3.894773 3.668833 4.375816 3.252304 4.381109 21 H 3.368195 4.456250 3.661160 2.226561 2.474619 22 O 3.454468 6.287886 5.457022 4.738397 3.156255 23 O 4.295351 5.411964 6.288014 5.645122 5.628048 11 12 13 14 15 11 H 0.000000 12 H 2.508386 0.000000 13 H 4.308562 2.511172 0.000000 14 H 2.491185 4.313224 4.941680 0.000000 15 C 4.436570 3.868709 3.080796 4.680799 0.000000 16 O 4.075546 3.435531 3.489181 4.997601 1.408790 17 C 2.924174 3.087949 3.937394 4.041737 2.279577 18 C 2.557327 3.385383 3.875324 2.738831 2.328345 19 C 3.665762 3.854388 3.368670 3.309934 1.488493 20 H 2.503704 4.074571 4.823011 2.234218 3.348302 21 H 4.419254 4.812397 4.036383 3.416944 2.248204 22 O 5.575192 4.655696 3.295882 5.741326 1.220847 23 O 3.064711 3.330063 4.751070 4.701511 3.408729 16 17 18 19 20 16 O 0.000000 17 C 1.409374 0.000000 18 C 2.358788 1.488446 0.000000 19 C 2.359340 2.329555 1.407498 0.000000 20 H 3.344053 2.251114 1.092571 2.232232 0.000000 21 H 3.339792 3.346011 2.233922 1.092757 2.694692 22 O 2.235170 3.407805 3.537154 2.502929 4.535933 23 O 2.236791 1.221695 2.503967 3.539179 2.934289 21 22 23 21 H 0.000000 22 O 2.930186 0.000000 23 O 4.534028 4.441518 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 -1.321092 1.364000 0.266737 2 6 0 -2.400181 0.734944 -0.544017 3 6 0 -2.399441 -0.785008 -0.486422 4 6 0 -1.285668 -1.349632 0.326272 5 6 0 -0.833287 -0.661889 1.451084 6 6 0 -0.856165 0.736044 1.422320 7 1 0 -3.364824 -1.135727 -0.025332 8 1 0 -3.384591 1.117086 -0.154142 9 1 0 -2.326997 1.076119 -1.610798 10 1 0 -1.189419 2.451180 0.139097 11 1 0 -1.117340 -2.435552 0.239977 12 1 0 -0.326077 -1.193774 2.270712 13 1 0 -0.369546 1.316539 2.221471 14 1 0 -2.372631 -1.206155 -1.526044 15 6 0 1.471931 1.134716 -0.241699 16 8 0 2.157072 -0.009117 0.213182 17 6 0 1.460943 -1.144829 -0.247143 18 6 0 0.272035 -0.700585 -1.024715 19 6 0 0.281951 0.706877 -1.026882 20 1 0 -0.159106 -1.341063 -1.797771 21 1 0 -0.126538 1.353415 -1.807422 22 8 0 1.956912 2.212167 0.065483 23 8 0 1.934880 -2.229286 0.055965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572928 0.8589655 0.6514045 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6732788389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006243 -0.000104 0.000521 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514439054883E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001365038 0.002224529 0.001446382 2 6 -0.000173906 -0.000928497 -0.000270883 3 6 0.000972925 0.000298233 0.000200995 4 6 -0.000724590 0.000531759 0.000317611 5 6 -0.000585273 -0.001134558 -0.000552089 6 6 0.001156300 -0.000407354 -0.000958210 7 1 0.000263672 -0.000016088 0.000255889 8 1 -0.000086688 -0.000301906 0.000183391 9 1 -0.000060128 -0.000299634 -0.000222163 10 1 -0.000080031 0.000229283 0.000191360 11 1 0.000085254 -0.000053332 0.000094295 12 1 -0.000016445 -0.000222791 -0.000254676 13 1 0.000388494 -0.000187178 -0.000180252 14 1 0.000271367 0.000185395 -0.000168298 15 6 -0.001172983 0.000258373 -0.000158855 16 8 0.000186191 0.000467836 0.000280786 17 6 0.000467863 0.001896951 0.000965896 18 6 0.001067691 0.000695178 0.000180958 19 6 -0.000294073 -0.001312155 -0.000296257 20 1 0.000304291 0.000112286 -0.000004288 21 1 0.000044657 -0.000239093 -0.000186039 22 8 0.000572002 0.000201622 0.000049116 23 8 -0.001221552 -0.001998860 -0.000914669 ------------------------------------------------------------------- Cartesian Forces: Max 0.002224529 RMS 0.000704030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002497593 RMS 0.000375713 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 24 25 27 28 31 38 39 40 41 42 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 --- -0.10045 0.00107 0.00444 0.00794 0.01090 Eigenvalues --- 0.01327 0.01840 0.02047 0.02115 0.02282 Eigenvalues --- 0.02890 0.03304 0.03469 0.03557 0.03873 Eigenvalues --- 0.03996 0.04279 0.04897 0.05098 0.06356 Eigenvalues --- 0.07018 0.07322 0.07457 0.07710 0.08589 Eigenvalues --- 0.08752 0.09235 0.09305 0.10018 0.10814 Eigenvalues --- 0.11386 0.12859 0.13657 0.15061 0.15775 Eigenvalues --- 0.16002 0.20575 0.21910 0.24491 0.25003 Eigenvalues --- 0.27863 0.28742 0.30585 0.31940 0.34198 Eigenvalues --- 0.36704 0.37018 0.37211 0.37230 0.37231 Eigenvalues --- 0.37246 0.37256 0.37272 0.37278 0.38062 Eigenvalues --- 0.38452 0.38659 0.41999 0.48653 0.51727 Eigenvalues --- 0.59308 0.80679 0.988991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 R23 R11 D83 1 0.60870 0.58615 -0.15017 -0.13621 0.13313 R2 R14 D10 D66 D69 1 -0.13200 0.12625 -0.11734 -0.10756 -0.10060 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02980 -0.05206 -0.00014 -0.10045 2 R2 0.15133 -0.13200 0.00024 0.00107 3 R3 -0.00033 -0.00436 0.00016 0.00444 4 R4 -0.49586 0.60870 0.00010 0.00794 5 R5 -0.00036 -0.01361 0.00020 0.01090 6 R6 -0.00056 0.00031 -0.00009 0.01327 7 R7 -0.00053 -0.00059 -0.00003 0.01840 8 R8 0.03700 -0.02696 -0.00007 0.02047 9 R9 -0.00056 -0.00251 -0.00009 0.02115 10 R10 -0.00052 0.00459 0.00007 0.02282 11 R11 0.07584 -0.13621 -0.00008 0.02890 12 R12 -0.00032 -0.00145 -0.00005 0.03304 13 R13 -0.45245 0.58615 0.00003 0.03469 14 R14 -0.11635 0.12625 -0.00004 0.03557 15 R15 -0.00031 0.00148 -0.00003 0.03873 16 R16 -0.00031 -0.00009 0.00016 0.03996 17 R17 0.00207 -0.00614 0.00007 0.04279 18 R18 -0.01290 -0.00944 -0.00003 0.04897 19 R19 0.00038 -0.00338 0.00006 0.05098 20 R20 0.02047 -0.01170 0.00013 0.06356 21 R21 0.00864 -0.00639 0.00001 0.07018 22 R22 0.00037 -0.00189 0.00015 0.07322 23 R23 0.12609 -0.15017 0.00000 0.07457 24 R24 -0.00023 -0.00619 0.00004 0.07710 25 R25 -0.00023 -0.01256 0.00010 0.08589 26 A1 0.00968 0.02979 -0.00012 0.08752 27 A2 0.01654 0.00858 0.00007 0.09235 28 A3 -0.01497 -0.03507 0.00016 0.09305 29 A4 -0.02497 -0.00030 -0.00001 0.10018 30 A5 -0.01333 -0.04256 0.00009 0.10814 31 A6 0.02617 -0.02110 -0.00014 0.11386 32 A7 -0.02844 0.01307 0.00011 0.12859 33 A8 0.00587 -0.01144 -0.00002 0.13657 34 A9 0.01113 0.00281 -0.00003 0.15061 35 A10 0.01040 -0.01126 -0.00008 0.15775 36 A11 0.00631 0.00918 -0.00003 0.16002 37 A12 -0.00380 -0.00413 -0.00023 0.20575 38 A13 0.02258 0.01869 -0.00005 0.21910 39 A14 0.00239 -0.01366 -0.00011 0.24491 40 A15 -0.01536 0.01032 0.00002 0.25003 41 A16 -0.00613 -0.02473 -0.00012 0.27863 42 A17 -0.00728 0.00883 0.00123 0.28742 43 A18 0.00307 -0.00190 -0.00128 0.30585 44 A19 -0.00576 0.02711 0.00182 0.31940 45 A20 -0.01617 -0.01554 0.00033 0.34198 46 A21 -0.00498 -0.04163 0.00047 0.36704 47 A22 0.02138 0.02067 0.00012 0.37018 48 A23 0.00313 -0.01899 0.00011 0.37211 49 A24 0.00244 -0.02279 0.00001 0.37230 50 A25 -0.03395 -0.00297 -0.00003 0.37231 51 A26 0.01731 0.03142 0.00005 0.37246 52 A27 0.01731 -0.02527 0.00002 0.37256 53 A28 0.03277 0.01882 0.00018 0.37272 54 A29 -0.01651 0.01554 0.00018 0.37278 55 A30 -0.01721 -0.03014 0.00084 0.38062 56 A31 -0.00532 -0.00709 -0.00012 0.38452 57 A32 0.00389 -0.00162 -0.00188 0.38659 58 A33 0.00164 0.00877 -0.00043 0.41999 59 A34 0.01749 -0.02119 -0.00099 0.48653 60 A35 0.01667 -0.01139 0.00208 0.51727 61 A36 -0.00750 0.00411 -0.00016 0.59308 62 A37 -0.00924 0.00721 -0.00146 0.80679 63 A38 0.09256 -0.03192 -0.00182 0.98899 64 A39 0.01991 -0.02304 0.000001000.00000 65 A40 -0.07490 -0.04193 0.000001000.00000 66 A41 -0.04482 0.02367 0.000001000.00000 67 A42 -0.00049 -0.00451 0.000001000.00000 68 A43 0.03432 0.02809 0.000001000.00000 69 A44 -0.08333 -0.01328 0.000001000.00000 70 A45 0.02054 -0.02215 0.000001000.00000 71 A46 0.06337 -0.07750 0.000001000.00000 72 A47 0.01495 0.01623 0.000001000.00000 73 A48 0.01462 0.01373 0.000001000.00000 74 A49 -0.03548 0.02935 0.000001000.00000 75 D1 0.02648 0.09657 0.000001000.00000 76 D2 0.02577 0.08261 0.000001000.00000 77 D3 0.03035 0.07284 0.000001000.00000 78 D4 0.02850 -0.00926 0.000001000.00000 79 D5 0.02779 -0.02321 0.000001000.00000 80 D6 0.03237 -0.03298 0.000001000.00000 81 D7 0.00363 0.03110 0.000001000.00000 82 D8 0.00293 0.01715 0.000001000.00000 83 D9 0.00751 0.00738 0.000001000.00000 84 D10 -0.05187 -0.11734 0.000001000.00000 85 D11 -0.05968 -0.09250 0.000001000.00000 86 D12 -0.04459 -0.00513 0.000001000.00000 87 D13 -0.05241 0.01972 0.000001000.00000 88 D14 -0.02821 -0.05652 0.000001000.00000 89 D15 -0.03603 -0.03167 0.000001000.00000 90 D16 -0.09347 -0.00143 0.000001000.00000 91 D17 -0.10465 0.00353 0.000001000.00000 92 D18 -0.11486 0.00165 0.000001000.00000 93 D19 -0.08852 0.01555 0.000001000.00000 94 D20 -0.09970 0.02051 0.000001000.00000 95 D21 -0.10991 0.01863 0.000001000.00000 96 D22 -0.11174 0.00048 0.000001000.00000 97 D23 -0.12292 0.00544 0.000001000.00000 98 D24 -0.13313 0.00356 0.000001000.00000 99 D25 -0.00046 0.00637 0.000001000.00000 100 D26 0.00804 -0.02246 0.000001000.00000 101 D27 0.00444 -0.02678 0.000001000.00000 102 D28 0.00328 0.02034 0.000001000.00000 103 D29 0.01178 -0.00850 0.000001000.00000 104 D30 0.00818 -0.01282 0.000001000.00000 105 D31 -0.00168 0.02659 0.000001000.00000 106 D32 0.00683 -0.00224 0.000001000.00000 107 D33 0.00323 -0.00656 0.000001000.00000 108 D34 0.03342 -0.09116 0.000001000.00000 109 D35 0.03670 0.00102 0.000001000.00000 110 D36 0.03387 -0.04941 0.000001000.00000 111 D37 0.02059 -0.06850 0.000001000.00000 112 D38 0.02387 0.02368 0.000001000.00000 113 D39 0.02104 -0.02675 0.000001000.00000 114 D40 0.02419 -0.05707 0.000001000.00000 115 D41 0.02747 0.03511 0.000001000.00000 116 D42 0.02464 -0.01532 0.000001000.00000 117 D43 -0.05931 0.08454 0.000001000.00000 118 D44 -0.06539 0.06559 0.000001000.00000 119 D45 -0.05409 -0.00300 0.000001000.00000 120 D46 -0.06017 -0.02196 0.000001000.00000 121 D47 -0.06456 0.03035 0.000001000.00000 122 D48 -0.07064 0.01139 0.000001000.00000 123 D49 -0.10547 0.01731 0.000001000.00000 124 D50 -0.10031 0.01140 0.000001000.00000 125 D51 -0.11227 0.00289 0.000001000.00000 126 D52 -0.09916 0.00092 0.000001000.00000 127 D53 -0.09399 -0.00499 0.000001000.00000 128 D54 -0.10595 -0.01351 0.000001000.00000 129 D55 -0.12261 -0.01071 0.000001000.00000 130 D56 -0.11744 -0.01662 0.000001000.00000 131 D57 -0.12940 -0.02514 0.000001000.00000 132 D58 0.08339 0.02570 0.000001000.00000 133 D59 0.09113 -0.00366 0.000001000.00000 134 D60 0.08947 0.05019 0.000001000.00000 135 D61 0.09722 0.02083 0.000001000.00000 136 D62 0.03970 -0.03103 0.000001000.00000 137 D63 0.01907 -0.03661 0.000001000.00000 138 D64 0.02716 -0.01111 0.000001000.00000 139 D65 0.03367 0.01322 0.000001000.00000 140 D66 0.05542 -0.10756 0.000001000.00000 141 D67 0.05323 -0.00416 0.000001000.00000 142 D68 0.05974 0.02017 0.000001000.00000 143 D69 0.08149 -0.10060 0.000001000.00000 144 D70 -0.09544 0.03688 0.000001000.00000 145 D71 -0.11467 0.01624 0.000001000.00000 146 D72 0.07157 0.00224 0.000001000.00000 147 D73 0.11656 -0.02842 0.000001000.00000 148 D74 0.10396 0.07202 0.000001000.00000 149 D75 0.09584 0.02833 0.000001000.00000 150 D76 0.14082 -0.00233 0.000001000.00000 151 D77 0.12823 0.09812 0.000001000.00000 152 D78 0.08381 -0.00909 0.000001000.00000 153 D79 0.00474 -0.02649 0.000001000.00000 154 D80 -0.00014 0.09764 0.000001000.00000 155 D81 -0.00987 0.02640 0.000001000.00000 156 D82 -0.08894 0.00900 0.000001000.00000 157 D83 -0.09382 0.13313 0.000001000.00000 158 D84 0.01718 -0.06986 0.000001000.00000 159 D85 -0.06189 -0.08726 0.000001000.00000 160 D86 -0.06677 0.03687 0.000001000.00000 RFO step: Lambda0=1.818306294D-07 Lambda=-1.15840855D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02197672 RMS(Int)= 0.00019910 Iteration 2 RMS(Cart)= 0.00027873 RMS(Int)= 0.00005802 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81402 0.00110 0.00000 0.00255 0.00255 2.81658 R2 2.63606 -0.00198 0.00000 -0.00367 -0.00365 2.63240 R3 2.08349 -0.00012 0.00000 -0.00035 -0.00035 2.08314 R4 4.08592 -0.00006 0.00000 0.00279 0.00277 4.08869 R5 2.87436 0.00131 0.00000 0.00363 0.00363 2.87798 R6 2.12718 0.00035 0.00000 0.00089 0.00089 2.12807 R7 2.12103 0.00030 0.00000 0.00015 0.00015 2.12117 R8 2.81548 0.00028 0.00000 0.00123 0.00122 2.81670 R9 2.12758 0.00033 0.00000 0.00046 0.00046 2.12804 R10 2.12028 0.00031 0.00000 0.00084 0.00084 2.12112 R11 2.63401 -0.00057 0.00000 -0.00131 -0.00128 2.63273 R12 2.08299 0.00004 0.00000 0.00024 0.00024 2.08323 R13 4.08499 0.00001 0.00000 -0.00136 -0.00137 4.08362 R14 2.64262 -0.00112 0.00000 -0.00240 -0.00235 2.64028 R15 2.08038 -0.00033 0.00000 -0.00049 -0.00049 2.07988 R16 2.08077 -0.00046 0.00000 -0.00089 -0.00089 2.07988 R17 2.66223 0.00015 0.00000 0.00040 0.00042 2.66264 R18 2.81284 0.00090 0.00000 0.00128 0.00127 2.81411 R19 2.30707 -0.00059 0.00000 -0.00054 -0.00054 2.30652 R20 2.66333 -0.00026 0.00000 -0.00097 -0.00094 2.66239 R21 2.81276 0.00041 0.00000 0.00164 0.00164 2.81439 R22 2.30867 -0.00250 0.00000 -0.00217 -0.00217 2.30650 R23 2.65979 0.00112 0.00000 0.00210 0.00203 2.66181 R24 2.06466 0.00027 0.00000 0.00079 0.00079 2.06545 R25 2.06501 0.00030 0.00000 0.00029 0.00029 2.06530 A1 2.09715 -0.00006 0.00000 -0.00330 -0.00336 2.09380 A2 2.02647 0.00000 0.00000 0.00224 0.00227 2.02874 A3 1.65402 0.00023 0.00000 0.00050 0.00045 1.65447 A4 2.09439 0.00002 0.00000 -0.00033 -0.00031 2.09408 A5 1.68274 -0.00004 0.00000 0.00470 0.00466 1.68741 A6 1.71315 -0.00009 0.00000 -0.00173 -0.00165 1.71150 A7 1.98358 -0.00032 0.00000 -0.00124 -0.00143 1.98215 A8 1.87731 0.00004 0.00000 -0.00174 -0.00169 1.87562 A9 1.91965 0.00007 0.00000 0.00144 0.00151 1.92116 A10 1.90345 0.00009 0.00000 0.00034 0.00043 1.90387 A11 1.91740 0.00024 0.00000 0.00142 0.00145 1.91886 A12 1.85774 -0.00011 0.00000 -0.00025 -0.00028 1.85746 A13 1.98200 -0.00045 0.00000 0.00002 -0.00018 1.98183 A14 1.90326 0.00011 0.00000 0.00058 0.00066 1.90392 A15 1.91772 0.00038 0.00000 0.00112 0.00116 1.91888 A16 1.87502 0.00005 0.00000 0.00036 0.00042 1.87544 A17 1.92337 0.00002 0.00000 -0.00199 -0.00193 1.92144 A18 1.85775 -0.00009 0.00000 -0.00009 -0.00012 1.85763 A19 2.08957 -0.00015 0.00000 0.00317 0.00314 2.09271 A20 2.03175 -0.00012 0.00000 -0.00260 -0.00257 2.02918 A21 1.65489 0.00047 0.00000 0.00104 0.00098 1.65587 A22 2.09405 0.00024 0.00000 -0.00042 -0.00040 2.09365 A23 1.69342 -0.00030 0.00000 -0.00423 -0.00426 1.68916 A24 1.70805 -0.00008 0.00000 0.00298 0.00305 1.71110 A25 2.06159 0.00046 0.00000 0.00165 0.00159 2.06319 A26 2.10825 -0.00019 0.00000 -0.00116 -0.00113 2.10712 A27 2.10114 -0.00028 0.00000 -0.00086 -0.00084 2.10030 A28 2.06293 0.00048 0.00000 0.00047 0.00041 2.06334 A29 2.10739 -0.00033 0.00000 -0.00034 -0.00031 2.10708 A30 2.10001 -0.00015 0.00000 0.00015 0.00018 2.10019 A31 1.90260 0.00011 0.00000 0.00017 0.00014 1.90274 A32 2.02876 -0.00019 0.00000 -0.00050 -0.00049 2.02827 A33 2.35178 0.00008 0.00000 0.00033 0.00035 2.35213 A34 1.88451 0.00000 0.00000 -0.00018 -0.00018 1.88434 A35 1.90143 0.00049 0.00000 0.00137 0.00134 1.90278 A36 2.02936 -0.00044 0.00000 -0.00085 -0.00085 2.02851 A37 2.35239 -0.00004 0.00000 -0.00054 -0.00053 2.35185 A38 1.73096 0.00026 0.00000 0.01424 0.01436 1.74532 A39 1.88208 -0.00020 0.00000 -0.00357 -0.00381 1.87828 A40 1.55263 -0.00004 0.00000 -0.00527 -0.00518 1.54745 A41 1.86882 -0.00034 0.00000 -0.00148 -0.00146 1.86736 A42 2.10583 0.00002 0.00000 -0.00272 -0.00272 2.10311 A43 2.19924 0.00033 0.00000 0.00220 0.00219 2.20143 A44 1.76171 0.00003 0.00000 -0.01437 -0.01425 1.74746 A45 1.87315 -0.00011 0.00000 0.00394 0.00369 1.87684 A46 1.54118 0.00013 0.00000 0.00417 0.00426 1.54544 A47 1.86737 -0.00026 0.00000 0.00013 0.00015 1.86752 A48 2.10084 0.00001 0.00000 0.00214 0.00213 2.10297 A49 2.20199 0.00022 0.00000 0.00022 0.00022 2.20221 D1 -0.53111 0.00001 0.00000 -0.02728 -0.02729 -0.55840 D2 1.57782 -0.00005 0.00000 -0.02884 -0.02883 1.54898 D3 -2.68897 -0.00012 0.00000 -0.02935 -0.02931 -2.71828 D4 2.99033 0.00011 0.00000 -0.02337 -0.02341 2.96692 D5 -1.18393 0.00006 0.00000 -0.02494 -0.02495 -1.20888 D6 0.83247 -0.00002 0.00000 -0.02544 -0.02543 0.80704 D7 1.21876 0.00009 0.00000 -0.02210 -0.02220 1.19657 D8 -2.95550 0.00004 0.00000 -0.02366 -0.02374 -2.97924 D9 -0.93910 -0.00003 0.00000 -0.02417 -0.02422 -0.96332 D10 0.58191 0.00010 0.00000 0.00438 0.00437 0.58628 D11 -2.73076 0.00014 0.00000 0.00626 0.00622 -2.72453 D12 -2.95430 -0.00001 0.00000 0.00084 0.00086 -2.95344 D13 0.01622 0.00003 0.00000 0.00272 0.00272 0.01894 D14 -1.15167 -0.00014 0.00000 0.00163 0.00173 -1.14995 D15 1.81885 -0.00010 0.00000 0.00351 0.00358 1.82243 D16 -3.02840 -0.00004 0.00000 -0.02376 -0.02371 -3.05211 D17 -1.07636 -0.00035 0.00000 -0.02824 -0.02822 -1.10458 D18 1.14946 -0.00008 0.00000 -0.02566 -0.02562 1.12385 D19 -0.91463 -0.00007 0.00000 -0.02626 -0.02627 -0.94090 D20 1.03741 -0.00038 0.00000 -0.03075 -0.03078 1.00663 D21 -3.01995 -0.00011 0.00000 -0.02816 -0.02818 -3.04813 D22 1.20818 -0.00008 0.00000 -0.02587 -0.02585 1.18233 D23 -3.12297 -0.00038 0.00000 -0.03035 -0.03036 3.12986 D24 -0.89714 -0.00012 0.00000 -0.02777 -0.02776 -0.92490 D25 -0.04035 0.00003 0.00000 0.03601 0.03600 -0.00434 D26 2.04977 -0.00013 0.00000 0.03689 0.03689 2.08666 D27 -2.20341 0.00004 0.00000 0.03775 0.03777 -2.16563 D28 -2.13453 0.00012 0.00000 0.03879 0.03878 -2.09575 D29 -0.04442 -0.00004 0.00000 0.03967 0.03967 -0.00475 D30 1.98559 0.00013 0.00000 0.04053 0.04056 2.02615 D31 2.11874 0.00006 0.00000 0.03809 0.03805 2.15679 D32 -2.07433 -0.00009 0.00000 0.03897 0.03894 -2.03539 D33 -0.04432 0.00008 0.00000 0.03983 0.03983 -0.00450 D34 0.59209 -0.00021 0.00000 -0.02686 -0.02686 0.56523 D35 -2.93657 -0.00025 0.00000 -0.02660 -0.02656 -2.96313 D36 -1.16933 -0.00011 0.00000 -0.02317 -0.02308 -1.19241 D37 -1.51401 -0.00011 0.00000 -0.02785 -0.02787 -1.54189 D38 1.24051 -0.00014 0.00000 -0.02759 -0.02757 1.21294 D39 3.00775 -0.00001 0.00000 -0.02416 -0.02409 2.98366 D40 2.75208 -0.00003 0.00000 -0.02691 -0.02696 2.72512 D41 -0.77658 -0.00007 0.00000 -0.02664 -0.02665 -0.80323 D42 0.99066 0.00007 0.00000 -0.02321 -0.02317 0.96749 D43 -0.59104 -0.00023 0.00000 0.00257 0.00259 -0.58845 D44 2.71714 -0.00015 0.00000 0.00514 0.00519 2.72234 D45 2.95151 -0.00011 0.00000 0.00274 0.00272 2.95423 D46 -0.02349 -0.00003 0.00000 0.00531 0.00532 -0.01817 D47 1.14837 0.00011 0.00000 0.00196 0.00186 1.15023 D48 -1.82663 0.00019 0.00000 0.00453 0.00446 -1.82217 D49 3.07901 -0.00004 0.00000 -0.02309 -0.02314 3.05587 D50 1.13519 0.00028 0.00000 -0.02623 -0.02626 1.10893 D51 -1.09397 -0.00001 0.00000 -0.02571 -0.02576 -1.11973 D52 0.97102 0.00008 0.00000 -0.02581 -0.02580 0.94521 D53 -0.97280 0.00040 0.00000 -0.02895 -0.02892 -1.00172 D54 3.08122 0.00011 0.00000 -0.02843 -0.02842 3.05280 D55 -1.15283 -0.00008 0.00000 -0.02505 -0.02506 -1.17790 D56 -3.09665 0.00024 0.00000 -0.02819 -0.02818 -3.12483 D57 0.95737 -0.00004 0.00000 -0.02767 -0.02768 0.92969 D58 -0.00790 0.00003 0.00000 0.00784 0.00785 -0.00005 D59 -2.97917 0.00001 0.00000 0.00602 0.00605 -2.97312 D60 2.96780 -0.00004 0.00000 0.00525 0.00523 2.97303 D61 -0.00347 -0.00006 0.00000 0.00343 0.00343 -0.00004 D62 0.00173 -0.00001 0.00000 0.00709 0.00704 0.00877 D63 -3.13148 -0.00005 0.00000 0.00696 0.00689 -3.12458 D64 1.96011 -0.00022 0.00000 -0.00996 -0.01012 1.94999 D65 0.00364 -0.00002 0.00000 -0.00846 -0.00843 -0.00479 D66 -2.67390 -0.00004 0.00000 -0.01318 -0.01319 -2.68709 D67 -1.19207 -0.00017 0.00000 -0.00981 -0.00994 -1.20201 D68 3.13465 0.00002 0.00000 -0.00831 -0.00825 3.12639 D69 0.45711 0.00000 0.00000 -0.01303 -0.01301 0.44410 D70 -0.00623 0.00004 0.00000 -0.00316 -0.00311 -0.00935 D71 3.13262 -0.00002 0.00000 -0.00865 -0.00858 3.12404 D72 -1.94577 0.00016 0.00000 -0.00348 -0.00333 -1.94909 D73 0.00855 -0.00006 0.00000 -0.00216 -0.00219 0.00635 D74 2.69219 0.00005 0.00000 -0.00533 -0.00532 2.68687 D75 1.19928 0.00024 0.00000 0.00345 0.00358 1.20286 D76 -3.12959 0.00002 0.00000 0.00477 0.00471 -3.12488 D77 -0.44594 0.00012 0.00000 0.00160 0.00159 -0.44436 D78 -0.03758 0.00024 0.00000 0.03477 0.03478 -0.00281 D79 1.84122 0.00011 0.00000 0.02026 0.02030 1.86152 D80 -1.79911 0.00004 0.00000 0.02599 0.02606 -1.77305 D81 -1.88602 0.00017 0.00000 0.02080 0.02077 -1.86525 D82 -0.00721 0.00005 0.00000 0.00629 0.00629 -0.00092 D83 2.63564 -0.00002 0.00000 0.01202 0.01205 2.64769 D84 1.74503 0.00018 0.00000 0.02593 0.02587 1.77090 D85 -2.65935 0.00005 0.00000 0.01142 0.01139 -2.64796 D86 -0.01650 -0.00001 0.00000 0.01715 0.01715 0.00065 Item Value Threshold Converged? Maximum Force 0.002498 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.076928 0.001800 NO RMS Displacement 0.021976 0.001200 NO Predicted change in Energy=-6.047337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.587825 -0.516458 -1.455542 2 6 0 -3.284006 -1.223966 -1.600398 3 6 0 -2.082021 -0.369695 -1.219774 4 6 0 -2.445181 1.008260 -0.782684 5 6 0 -3.647723 1.230973 -0.115422 6 6 0 -4.750484 0.446099 -0.461813 7 1 0 -1.535885 -0.861740 -0.366691 8 1 0 -3.316228 -2.131653 -0.934649 9 1 0 -3.166506 -1.604182 -2.649961 10 1 0 -5.468987 -1.027288 -1.877189 11 1 0 -1.610363 1.718479 -0.664588 12 1 0 -3.771181 2.102394 0.545459 13 1 0 -5.751460 0.692998 -0.076501 14 1 0 -1.357990 -0.324253 -2.076282 15 6 0 -5.431196 1.730225 -2.963062 16 8 0 -5.030627 3.013430 -2.540876 17 6 0 -3.628946 3.006291 -2.398853 18 6 0 -3.113927 1.649852 -2.734830 19 6 0 -4.227728 0.861558 -3.084271 20 1 0 -2.091937 1.519184 -3.099639 21 1 0 -4.225701 0.009125 -3.768235 22 8 0 -6.626835 1.573670 -3.152020 23 8 0 -3.116421 4.058893 -2.053762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490468 0.000000 3 C 2.521146 1.522964 0.000000 4 C 2.714484 2.520935 1.490534 0.000000 5 C 2.394416 2.892087 2.496629 1.393179 0.000000 6 C 1.393008 2.497208 2.891491 2.394452 1.397174 7 H 3.258704 2.170061 1.126110 2.120558 2.983696 8 H 2.120647 1.126124 2.170036 3.262034 3.476820 9 H 2.151726 1.122476 2.178416 3.291182 3.833218 10 H 1.102353 2.211208 3.512287 3.805890 3.394196 11 H 3.806025 3.512093 2.211598 1.102397 2.165660 12 H 3.395482 3.988322 3.475706 2.172411 1.100627 13 H 2.172230 3.476398 3.987627 3.395521 2.171783 14 H 3.294555 2.178413 1.122449 2.151969 3.392135 15 C 2.833986 3.898015 4.320381 3.767170 3.396922 16 O 3.719426 4.678751 4.678154 3.714361 3.312462 17 C 3.770814 4.318748 3.896214 2.829387 2.892432 18 C 2.915793 3.094300 2.727415 2.160957 2.705863 19 C 2.163644 2.727985 3.097804 2.914841 3.047448 20 H 3.616123 3.345687 2.664931 2.398772 3.377734 21 H 2.399149 2.665862 3.351644 3.616909 3.894870 22 O 3.377015 4.626965 5.307124 4.839388 4.267725 23 O 4.843215 5.304924 4.623626 3.372324 3.469377 6 7 8 9 10 6 C 0.000000 7 H 3.471762 0.000000 8 H 2.987553 2.259397 0.000000 9 H 3.391258 2.902320 1.800816 0.000000 10 H 2.165735 4.216432 2.596609 2.496278 0.000000 11 H 3.394175 2.598426 4.219766 4.171733 4.888621 12 H 2.171852 3.822912 4.508309 4.931029 4.306585 13 H 1.100626 4.502498 3.826934 4.310652 2.506322 14 H 3.835227 1.800900 2.899089 2.288679 4.175427 15 C 2.892853 5.350969 4.847851 4.042911 2.963854 16 O 3.315444 5.653074 5.656060 4.980883 4.118258 17 C 3.400669 4.844816 5.351650 4.640406 4.464039 18 C 3.048597 3.795575 4.193013 3.255565 3.667279 19 C 2.706135 4.195356 3.796185 2.719318 2.562325 20 H 3.895832 3.667015 4.417543 3.333515 4.402655 21 H 3.376206 4.423122 3.665962 2.230514 2.489170 22 O 3.468332 6.293413 5.441164 4.724900 3.119421 23 O 4.272791 5.436628 6.294061 5.694592 5.606691 11 12 13 14 15 11 H 0.000000 12 H 2.506141 0.000000 13 H 4.306524 2.508931 0.000000 14 H 2.495862 4.311106 4.933204 0.000000 15 C 4.458911 3.899215 3.083933 4.647393 0.000000 16 O 4.110421 3.455669 3.460802 4.984400 1.409011 17 C 2.956486 3.083218 3.905088 4.043985 2.279206 18 C 2.559554 3.375955 3.865082 2.722883 2.329868 19 C 3.666031 3.863036 3.375922 3.264596 1.489164 20 H 2.490202 4.055457 4.818097 2.232532 3.348707 21 H 4.403919 4.816255 4.052717 3.346283 2.250268 22 O 5.601186 4.701665 3.316727 5.702635 1.220560 23 O 3.110556 3.318516 4.709803 4.722770 3.407008 16 17 18 19 20 16 O 0.000000 17 C 1.408876 0.000000 18 C 2.360234 1.489312 0.000000 19 C 2.360186 2.329854 1.408570 0.000000 20 H 3.343783 2.250551 1.092988 2.234796 0.000000 21 H 3.343675 3.348780 2.235163 1.092910 2.698193 22 O 2.234790 3.406905 3.538414 2.503479 4.535527 23 O 2.234828 1.220549 2.503465 3.538348 2.931475 21 22 23 21 H 0.000000 22 O 2.931376 0.000000 23 O 4.535476 4.439089 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 -1.306405 1.357756 0.295093 2 6 0 -2.402211 0.758772 -0.518492 3 6 0 -2.401517 -0.764185 -0.513778 4 6 0 -1.301432 -1.356720 0.298876 5 6 0 -0.845097 -0.695581 1.437121 6 6 0 -0.847737 0.701589 1.435066 7 1 0 -3.375083 -1.131535 -0.083260 8 1 0 -3.378170 1.127830 -0.094868 9 1 0 -2.350407 1.138379 -1.573559 10 1 0 -1.158321 2.444864 0.188096 11 1 0 -1.149747 -2.443744 0.195670 12 1 0 -0.347183 -1.249382 2.247532 13 1 0 -0.351920 1.259542 2.243912 14 1 0 -2.354103 -1.150287 -1.566664 15 6 0 1.467393 1.139516 -0.243322 16 8 0 2.155416 -0.000190 0.218205 17 6 0 1.467093 -1.139690 -0.242971 18 6 0 0.276858 -0.704295 -1.025162 19 6 0 0.277598 0.704275 -1.025986 20 1 0 -0.142874 -1.349019 -1.801550 21 1 0 -0.141695 1.349174 -1.802356 22 8 0 1.950204 2.219361 0.057670 23 8 0 1.949661 -2.219728 0.057672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578831 0.8578824 0.6508129 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6084141937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.005022 0.000095 -0.000068 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515042258598E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013663 0.000104970 -0.000095375 2 6 0.000026150 -0.000041392 0.000020751 3 6 -0.000005968 -0.000007404 -0.000027644 4 6 -0.000007327 0.000039458 0.000053635 5 6 0.000066653 -0.000005827 0.000020082 6 6 -0.000010920 -0.000067110 0.000006065 7 1 -0.000007035 -0.000005371 0.000005717 8 1 0.000003898 0.000016801 0.000014957 9 1 -0.000000948 0.000002593 0.000010130 10 1 -0.000016995 0.000016114 0.000006132 11 1 0.000002520 -0.000014132 -0.000005642 12 1 -0.000008851 0.000004169 -0.000012381 13 1 -0.000004426 0.000002562 0.000003046 14 1 -0.000017746 0.000006404 0.000006966 15 6 0.000011804 0.000006572 0.000006520 16 8 -0.000023369 -0.000007752 0.000009054 17 6 0.000014364 -0.000045746 -0.000021057 18 6 -0.000045210 0.000000422 -0.000075517 19 6 0.000022230 -0.000054765 0.000062081 20 1 -0.000018186 0.000000002 0.000001179 21 1 0.000030219 0.000014389 -0.000013351 22 8 -0.000012777 -0.000006573 -0.000001250 23 8 0.000015585 0.000041615 0.000025902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104970 RMS 0.000030336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051089 RMS 0.000011968 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 24 27 28 29 31 32 37 38 39 40 41 42 43 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 --- -0.09995 0.00098 0.00451 0.00832 0.01085 Eigenvalues --- 0.01306 0.01829 0.02043 0.02092 0.02284 Eigenvalues --- 0.02852 0.03307 0.03467 0.03559 0.03862 Eigenvalues --- 0.03990 0.04257 0.04900 0.05094 0.06313 Eigenvalues --- 0.07021 0.07317 0.07448 0.07714 0.08582 Eigenvalues --- 0.08765 0.09222 0.09296 0.10013 0.10807 Eigenvalues --- 0.11372 0.12854 0.13658 0.15057 0.15776 Eigenvalues --- 0.16003 0.20580 0.21910 0.24491 0.25003 Eigenvalues --- 0.27864 0.28760 0.30619 0.31999 0.34244 Eigenvalues --- 0.36711 0.37017 0.37212 0.37230 0.37231 Eigenvalues --- 0.37247 0.37257 0.37272 0.37278 0.38077 Eigenvalues --- 0.38454 0.38727 0.42182 0.48694 0.51770 Eigenvalues --- 0.59307 0.80689 0.989301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 R23 R11 D83 1 0.60946 0.58507 -0.14978 -0.13544 0.13275 R2 R14 D10 D66 D69 1 -0.13191 0.12643 -0.11701 -0.10902 -0.10319 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02975 -0.05153 -0.00001 -0.09995 2 R2 0.15252 -0.13191 0.00002 0.00098 3 R3 -0.00060 -0.00437 0.00001 0.00451 4 R4 -0.49815 0.60946 0.00001 0.00832 5 R5 -0.00021 -0.01324 0.00000 0.01085 6 R6 -0.00104 0.00028 -0.00001 0.01306 7 R7 -0.00098 -0.00058 -0.00001 0.01829 8 R8 0.03753 -0.02772 0.00001 0.02043 9 R9 -0.00104 -0.00259 -0.00002 0.02092 10 R10 -0.00098 0.00457 -0.00001 0.02284 11 R11 0.07575 -0.13544 -0.00002 0.02852 12 R12 -0.00060 -0.00141 0.00001 0.03307 13 R13 -0.45419 0.58507 0.00000 0.03467 14 R14 -0.11594 0.12643 0.00001 0.03559 15 R15 -0.00057 0.00155 0.00001 0.03862 16 R16 -0.00057 -0.00008 0.00001 0.03990 17 R17 0.00220 -0.00626 0.00000 0.04257 18 R18 -0.01265 -0.00949 0.00001 0.04900 19 R19 0.00070 -0.00329 0.00002 0.05094 20 R20 0.02074 -0.01194 0.00002 0.06313 21 R21 0.00920 -0.00671 -0.00001 0.07021 22 R22 0.00070 -0.00162 0.00000 0.07317 23 R23 0.12596 -0.14978 -0.00001 0.07448 24 R24 -0.00043 -0.00612 0.00003 0.07714 25 R25 -0.00043 -0.01256 0.00002 0.08582 26 A1 0.00913 0.02992 -0.00003 0.08765 27 A2 0.01665 0.00815 -0.00003 0.09222 28 A3 -0.01392 -0.03454 -0.00003 0.09296 29 A4 -0.02559 0.00040 0.00004 0.10013 30 A5 -0.01298 -0.04332 0.00000 0.10807 31 A6 0.02755 -0.02088 -0.00004 0.11372 32 A7 -0.02945 0.01450 -0.00001 0.12854 33 A8 0.00593 -0.01195 -0.00003 0.13658 34 A9 0.01162 0.00243 -0.00001 0.15057 35 A10 0.01057 -0.01163 -0.00001 0.15776 36 A11 0.00654 0.00889 0.00001 0.16003 37 A12 -0.00366 -0.00416 0.00000 0.20580 38 A13 0.02319 0.01723 0.00002 0.21910 39 A14 0.00211 -0.01313 0.00000 0.24491 40 A15 -0.01561 0.01092 0.00001 0.25003 41 A16 -0.00597 -0.02453 0.00001 0.27864 42 A17 -0.00793 0.00908 -0.00002 0.28760 43 A18 0.00346 -0.00192 0.00000 0.30619 44 A19 -0.00614 0.02681 -0.00001 0.31999 45 A20 -0.01660 -0.01467 0.00005 0.34244 46 A21 -0.00430 -0.04225 -0.00001 0.36711 47 A22 0.02129 0.02001 0.00000 0.37017 48 A23 0.00367 -0.01839 0.00001 0.37212 49 A24 0.00358 -0.02252 0.00001 0.37230 50 A25 -0.03515 -0.00232 0.00000 0.37231 51 A26 0.01787 0.03093 0.00001 0.37247 52 A27 0.01800 -0.02529 0.00000 0.37257 53 A28 0.03289 0.01825 -0.00002 0.37272 54 A29 -0.01642 0.01566 0.00000 0.37278 55 A30 -0.01732 -0.02971 0.00003 0.38077 56 A31 -0.00528 -0.00663 -0.00001 0.38454 57 A32 0.00460 -0.00187 0.00003 0.38727 58 A33 0.00088 0.00855 0.00002 0.42182 59 A34 0.01694 -0.02105 -0.00001 0.48694 60 A35 0.01726 -0.01168 -0.00001 0.51770 61 A36 -0.00709 0.00422 -0.00003 0.59307 62 A37 -0.01035 0.00725 0.00003 0.80689 63 A38 0.09470 -0.03347 0.00004 0.98930 64 A39 0.01879 -0.02229 0.000001000.00000 65 A40 -0.07344 -0.04136 0.000001000.00000 66 A41 -0.04530 0.02423 0.000001000.00000 67 A42 -0.00053 -0.00399 0.000001000.00000 68 A43 0.03370 0.02752 0.000001000.00000 69 A44 -0.08280 -0.01184 0.000001000.00000 70 A45 0.01948 -0.02240 0.000001000.00000 71 A46 0.06624 -0.07848 0.000001000.00000 72 A47 0.01558 0.01548 0.000001000.00000 73 A48 0.01435 0.01288 0.000001000.00000 74 A49 -0.03698 0.03033 0.000001000.00000 75 D1 0.02374 0.09686 0.000001000.00000 76 D2 0.02273 0.08301 0.000001000.00000 77 D3 0.02776 0.07272 0.000001000.00000 78 D4 0.02892 -0.00892 0.000001000.00000 79 D5 0.02790 -0.02278 0.000001000.00000 80 D6 0.03293 -0.03307 0.000001000.00000 81 D7 0.00194 0.03113 0.000001000.00000 82 D8 0.00092 0.01727 0.000001000.00000 83 D9 0.00595 0.00698 0.000001000.00000 84 D10 -0.05001 -0.11701 0.000001000.00000 85 D11 -0.05731 -0.09187 0.000001000.00000 86 D12 -0.04574 -0.00522 0.000001000.00000 87 D13 -0.05304 0.01992 0.000001000.00000 88 D14 -0.02779 -0.05671 0.000001000.00000 89 D15 -0.03509 -0.03157 0.000001000.00000 90 D16 -0.09121 -0.00176 0.000001000.00000 91 D17 -0.10195 0.00324 0.000001000.00000 92 D18 -0.11224 0.00115 0.000001000.00000 93 D19 -0.08667 0.01504 0.000001000.00000 94 D20 -0.09741 0.02004 0.000001000.00000 95 D21 -0.10770 0.01795 0.000001000.00000 96 D22 -0.11005 0.00042 0.000001000.00000 97 D23 -0.12079 0.00542 0.000001000.00000 98 D24 -0.13108 0.00333 0.000001000.00000 99 D25 0.00104 0.00600 0.000001000.00000 100 D26 0.00998 -0.02316 0.000001000.00000 101 D27 0.00653 -0.02686 0.000001000.00000 102 D28 0.00521 0.01991 0.000001000.00000 103 D29 0.01416 -0.00924 0.000001000.00000 104 D30 0.01071 -0.01294 0.000001000.00000 105 D31 -0.00016 0.02659 0.000001000.00000 106 D32 0.00878 -0.00256 0.000001000.00000 107 D33 0.00533 -0.00626 0.000001000.00000 108 D34 0.03437 -0.09089 0.000001000.00000 109 D35 0.03516 0.00100 0.000001000.00000 110 D36 0.03386 -0.04920 0.000001000.00000 111 D37 0.02136 -0.06812 0.000001000.00000 112 D38 0.02215 0.02377 0.000001000.00000 113 D39 0.02086 -0.02644 0.000001000.00000 114 D40 0.02472 -0.05697 0.000001000.00000 115 D41 0.02551 0.03492 0.000001000.00000 116 D42 0.02422 -0.01528 0.000001000.00000 117 D43 -0.06211 0.08509 0.000001000.00000 118 D44 -0.06858 0.06551 0.000001000.00000 119 D45 -0.05425 -0.00264 0.000001000.00000 120 D46 -0.06072 -0.02221 0.000001000.00000 121 D47 -0.06628 0.03024 0.000001000.00000 122 D48 -0.07275 0.01066 0.000001000.00000 123 D49 -0.10247 0.01656 0.000001000.00000 124 D50 -0.09769 0.01079 0.000001000.00000 125 D51 -0.10969 0.00198 0.000001000.00000 126 D52 -0.09601 0.00033 0.000001000.00000 127 D53 -0.09123 -0.00543 0.000001000.00000 128 D54 -0.10323 -0.01425 0.000001000.00000 129 D55 -0.11974 -0.01087 0.000001000.00000 130 D56 -0.11495 -0.01663 0.000001000.00000 131 D57 -0.12696 -0.02545 0.000001000.00000 132 D58 0.08472 0.02503 0.000001000.00000 133 D59 0.09192 -0.00454 0.000001000.00000 134 D60 0.09117 0.05017 0.000001000.00000 135 D61 0.09838 0.02059 0.000001000.00000 136 D62 0.03843 -0.02954 0.000001000.00000 137 D63 0.01767 -0.03423 0.000001000.00000 138 D64 0.02843 -0.01200 0.000001000.00000 139 D65 0.03550 0.01233 0.000001000.00000 140 D66 0.05991 -0.10902 0.000001000.00000 141 D67 0.05467 -0.00617 0.000001000.00000 142 D68 0.06174 0.01816 0.000001000.00000 143 D69 0.08615 -0.10319 0.000001000.00000 144 D70 -0.09512 0.03509 0.000001000.00000 145 D71 -0.11418 0.01354 0.000001000.00000 146 D72 0.07313 0.00298 0.000001000.00000 147 D73 0.11740 -0.02717 0.000001000.00000 148 D74 0.10281 0.07297 0.000001000.00000 149 D75 0.09714 0.03025 0.000001000.00000 150 D76 0.14141 0.00010 0.000001000.00000 151 D77 0.12682 0.10024 0.000001000.00000 152 D78 0.08374 -0.01186 0.000001000.00000 153 D79 0.00503 -0.02797 0.000001000.00000 154 D80 -0.00242 0.09601 0.000001000.00000 155 D81 -0.01169 0.02488 0.000001000.00000 156 D82 -0.09041 0.00877 0.000001000.00000 157 D83 -0.09785 0.13275 0.000001000.00000 158 D84 0.01758 -0.07172 0.000001000.00000 159 D85 -0.06114 -0.08783 0.000001000.00000 160 D86 -0.06858 0.03615 0.000001000.00000 RFO step: Lambda0=1.069850146D-09 Lambda=-8.24480899D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00240747 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81658 0.00002 0.00000 -0.00004 -0.00004 2.81654 R2 2.63240 -0.00002 0.00000 0.00012 0.00012 2.63252 R3 2.08314 0.00000 0.00000 0.00002 0.00002 2.08316 R4 4.08869 -0.00005 0.00000 -0.00029 -0.00029 4.08840 R5 2.87798 -0.00002 0.00000 -0.00013 -0.00013 2.87785 R6 2.12807 0.00000 0.00000 -0.00001 -0.00001 2.12805 R7 2.12117 -0.00001 0.00000 -0.00008 -0.00008 2.12109 R8 2.81670 0.00000 0.00000 0.00001 0.00001 2.81671 R9 2.12804 0.00000 0.00000 -0.00004 -0.00004 2.12800 R10 2.12112 -0.00002 0.00000 -0.00001 -0.00001 2.12111 R11 2.63273 -0.00003 0.00000 -0.00010 -0.00010 2.63263 R12 2.08323 -0.00001 0.00000 -0.00001 -0.00001 2.08322 R13 4.08362 0.00004 0.00000 0.00042 0.00042 4.08404 R14 2.64028 0.00003 0.00000 0.00022 0.00022 2.64049 R15 2.07988 0.00000 0.00000 0.00002 0.00002 2.07990 R16 2.07988 0.00001 0.00000 0.00004 0.00004 2.07992 R17 2.66264 0.00000 0.00000 -0.00002 -0.00002 2.66263 R18 2.81411 0.00000 0.00000 -0.00016 -0.00016 2.81396 R19 2.30652 0.00001 0.00000 0.00004 0.00004 2.30656 R20 2.66239 0.00002 0.00000 0.00005 0.00005 2.66244 R21 2.81439 -0.00001 0.00000 0.00001 0.00001 2.81440 R22 2.30650 0.00005 0.00000 0.00013 0.00013 2.30663 R23 2.66181 -0.00004 0.00000 -0.00015 -0.00015 2.66166 R24 2.06545 -0.00002 0.00000 -0.00003 -0.00003 2.06542 R25 2.06530 0.00000 0.00000 -0.00004 -0.00004 2.06526 A1 2.09380 -0.00002 0.00000 -0.00060 -0.00061 2.09319 A2 2.02874 0.00001 0.00000 0.00034 0.00034 2.02907 A3 1.65447 0.00001 0.00000 0.00043 0.00043 1.65490 A4 2.09408 0.00000 0.00000 0.00004 0.00004 2.09412 A5 1.68741 0.00001 0.00000 0.00053 0.00053 1.68794 A6 1.71150 0.00000 0.00000 -0.00039 -0.00039 1.71111 A7 1.98215 0.00000 0.00000 -0.00007 -0.00007 1.98208 A8 1.87562 0.00001 0.00000 -0.00019 -0.00019 1.87543 A9 1.92116 0.00000 0.00000 0.00017 0.00017 1.92133 A10 1.90387 0.00000 0.00000 -0.00009 -0.00009 1.90379 A11 1.91886 0.00000 0.00000 0.00000 0.00000 1.91885 A12 1.85746 0.00001 0.00000 0.00019 0.00019 1.85765 A13 1.98183 0.00001 0.00000 0.00019 0.00018 1.98201 A14 1.90392 0.00000 0.00000 -0.00006 -0.00006 1.90386 A15 1.91888 -0.00001 0.00000 -0.00013 -0.00013 1.91875 A16 1.87544 -0.00001 0.00000 0.00020 0.00020 1.87565 A17 1.92144 0.00000 0.00000 -0.00023 -0.00023 1.92121 A18 1.85763 0.00001 0.00000 0.00003 0.00003 1.85767 A19 2.09271 -0.00001 0.00000 0.00040 0.00040 2.09311 A20 2.02918 0.00000 0.00000 -0.00021 -0.00021 2.02897 A21 1.65587 -0.00001 0.00000 -0.00035 -0.00035 1.65552 A22 2.09365 0.00001 0.00000 0.00002 0.00002 2.09367 A23 1.68916 0.00000 0.00000 -0.00044 -0.00044 1.68872 A24 1.71110 0.00001 0.00000 0.00026 0.00026 1.71136 A25 2.06319 0.00000 0.00000 0.00006 0.00006 2.06324 A26 2.10712 0.00001 0.00000 -0.00006 -0.00006 2.10706 A27 2.10030 -0.00001 0.00000 -0.00008 -0.00008 2.10022 A28 2.06334 0.00000 0.00000 -0.00009 -0.00009 2.06325 A29 2.10708 0.00000 0.00000 0.00009 0.00009 2.10717 A30 2.10019 0.00000 0.00000 -0.00002 -0.00002 2.10017 A31 1.90274 0.00000 0.00000 -0.00003 -0.00004 1.90270 A32 2.02827 0.00001 0.00000 0.00005 0.00005 2.02832 A33 2.35213 -0.00001 0.00000 -0.00001 -0.00001 2.35212 A34 1.88434 -0.00001 0.00000 0.00001 0.00001 1.88435 A35 1.90278 -0.00001 0.00000 -0.00006 -0.00006 1.90271 A36 2.02851 0.00000 0.00000 0.00004 0.00004 2.02855 A37 2.35185 0.00001 0.00000 0.00002 0.00002 2.35188 A38 1.74532 -0.00002 0.00000 0.00114 0.00115 1.74646 A39 1.87828 0.00000 0.00000 -0.00046 -0.00046 1.87782 A40 1.54745 0.00001 0.00000 -0.00036 -0.00036 1.54710 A41 1.86736 0.00001 0.00000 0.00000 0.00000 1.86735 A42 2.10311 0.00000 0.00000 -0.00019 -0.00019 2.10292 A43 2.20143 -0.00001 0.00000 0.00008 0.00008 2.20151 A44 1.74746 -0.00003 0.00000 -0.00165 -0.00165 1.74581 A45 1.87684 0.00002 0.00000 0.00053 0.00053 1.87736 A46 1.54544 0.00001 0.00000 0.00034 0.00035 1.54579 A47 1.86752 0.00000 0.00000 0.00009 0.00009 1.86761 A48 2.10297 0.00001 0.00000 0.00042 0.00042 2.10339 A49 2.20221 -0.00001 0.00000 -0.00018 -0.00018 2.20203 D1 -0.55840 -0.00002 0.00000 -0.00378 -0.00378 -0.56218 D2 1.54898 -0.00002 0.00000 -0.00407 -0.00407 1.54491 D3 -2.71828 -0.00001 0.00000 -0.00386 -0.00386 -2.72214 D4 2.96692 0.00000 0.00000 -0.00318 -0.00318 2.96375 D5 -1.20888 0.00000 0.00000 -0.00346 -0.00346 -1.21234 D6 0.80704 0.00000 0.00000 -0.00325 -0.00325 0.80378 D7 1.19657 -0.00001 0.00000 -0.00302 -0.00302 1.19355 D8 -2.97924 0.00000 0.00000 -0.00331 -0.00331 -2.98255 D9 -0.96332 0.00000 0.00000 -0.00310 -0.00310 -0.96642 D10 0.58628 0.00002 0.00000 0.00085 0.00085 0.58713 D11 -2.72453 0.00001 0.00000 0.00070 0.00070 -2.72383 D12 -2.95344 0.00000 0.00000 0.00028 0.00028 -2.95316 D13 0.01894 -0.00001 0.00000 0.00013 0.00013 0.01907 D14 -1.14995 0.00000 0.00000 0.00016 0.00016 -1.14979 D15 1.82243 0.00000 0.00000 0.00001 0.00001 1.82243 D16 -3.05211 0.00000 0.00000 -0.00206 -0.00206 -3.05417 D17 -1.10458 0.00000 0.00000 -0.00247 -0.00247 -1.10705 D18 1.12385 -0.00001 0.00000 -0.00242 -0.00242 1.12142 D19 -0.94090 -0.00001 0.00000 -0.00251 -0.00251 -0.94341 D20 1.00663 -0.00001 0.00000 -0.00292 -0.00292 1.00371 D21 -3.04813 -0.00002 0.00000 -0.00287 -0.00287 -3.05100 D22 1.18233 -0.00001 0.00000 -0.00243 -0.00242 1.17990 D23 3.12986 -0.00001 0.00000 -0.00284 -0.00284 3.12702 D24 -0.92490 -0.00002 0.00000 -0.00279 -0.00279 -0.92769 D25 -0.00434 0.00001 0.00000 0.00481 0.00481 0.00046 D26 2.08666 0.00001 0.00000 0.00514 0.00514 2.09180 D27 -2.16563 0.00001 0.00000 0.00507 0.00507 -2.16056 D28 -2.09575 0.00001 0.00000 0.00516 0.00516 -2.09059 D29 -0.00475 0.00000 0.00000 0.00549 0.00549 0.00075 D30 2.02615 0.00001 0.00000 0.00542 0.00542 2.03157 D31 2.15679 0.00000 0.00000 0.00498 0.00498 2.16177 D32 -2.03539 0.00000 0.00000 0.00531 0.00531 -2.03008 D33 -0.00450 0.00000 0.00000 0.00524 0.00524 0.00075 D34 0.56523 0.00001 0.00000 -0.00353 -0.00353 0.56170 D35 -2.96313 0.00000 0.00000 -0.00295 -0.00295 -2.96608 D36 -1.19241 0.00001 0.00000 -0.00288 -0.00288 -1.19529 D37 -1.54189 0.00000 0.00000 -0.00371 -0.00371 -1.54559 D38 1.21294 0.00000 0.00000 -0.00313 -0.00313 1.20981 D39 2.98366 0.00001 0.00000 -0.00306 -0.00306 2.98060 D40 2.72512 0.00000 0.00000 -0.00374 -0.00374 2.72139 D41 -0.80323 0.00000 0.00000 -0.00317 -0.00317 -0.80640 D42 0.96749 0.00001 0.00000 -0.00309 -0.00309 0.96439 D43 -0.58845 -0.00001 0.00000 0.00063 0.00063 -0.58782 D44 2.72234 0.00000 0.00000 0.00116 0.00116 2.72349 D45 2.95423 -0.00001 0.00000 0.00008 0.00008 2.95430 D46 -0.01817 0.00001 0.00000 0.00061 0.00061 -0.01756 D47 1.15023 -0.00002 0.00000 0.00004 0.00004 1.15027 D48 -1.82217 -0.00001 0.00000 0.00057 0.00057 -1.82160 D49 3.05587 -0.00001 0.00000 -0.00231 -0.00231 3.05356 D50 1.10893 -0.00001 0.00000 -0.00263 -0.00263 1.10630 D51 -1.11973 0.00000 0.00000 -0.00248 -0.00248 -1.12221 D52 0.94521 0.00000 0.00000 -0.00258 -0.00258 0.94264 D53 -1.00172 0.00000 0.00000 -0.00290 -0.00290 -1.00462 D54 3.05280 0.00000 0.00000 -0.00275 -0.00275 3.05005 D55 -1.17790 -0.00001 0.00000 -0.00255 -0.00255 -1.18045 D56 -3.12483 -0.00001 0.00000 -0.00288 -0.00288 -3.12771 D57 0.92969 0.00000 0.00000 -0.00272 -0.00272 0.92697 D58 -0.00005 0.00000 0.00000 0.00070 0.00070 0.00064 D59 -2.97312 0.00000 0.00000 0.00084 0.00084 -2.97229 D60 2.97303 -0.00001 0.00000 0.00017 0.00017 2.97320 D61 -0.00004 -0.00001 0.00000 0.00031 0.00031 0.00027 D62 0.00877 0.00001 0.00000 0.00050 0.00050 0.00927 D63 -3.12458 0.00000 0.00000 0.00037 0.00037 -3.12421 D64 1.94999 0.00000 0.00000 -0.00077 -0.00077 1.94922 D65 -0.00479 -0.00001 0.00000 -0.00071 -0.00071 -0.00550 D66 -2.68709 0.00000 0.00000 -0.00127 -0.00127 -2.68836 D67 -1.20201 0.00000 0.00000 -0.00061 -0.00061 -1.20262 D68 3.12639 0.00000 0.00000 -0.00055 -0.00055 3.12584 D69 0.44410 0.00001 0.00000 -0.00111 -0.00111 0.44299 D70 -0.00935 0.00000 0.00000 -0.00011 -0.00011 -0.00946 D71 3.12404 0.00000 0.00000 -0.00016 -0.00016 3.12388 D72 -1.94909 0.00001 0.00000 -0.00029 -0.00029 -1.94938 D73 0.00635 0.00000 0.00000 -0.00033 -0.00033 0.00602 D74 2.68687 0.00001 0.00000 -0.00052 -0.00052 2.68635 D75 1.20286 0.00000 0.00000 -0.00023 -0.00023 1.20263 D76 -3.12488 -0.00001 0.00000 -0.00027 -0.00028 -3.12516 D77 -0.44436 0.00000 0.00000 -0.00046 -0.00046 -0.44482 D78 -0.00281 0.00001 0.00000 0.00333 0.00333 0.00052 D79 1.86152 -0.00002 0.00000 0.00172 0.00172 1.86324 D80 -1.77305 -0.00002 0.00000 0.00253 0.00253 -1.77052 D81 -1.86525 0.00002 0.00000 0.00223 0.00223 -1.86303 D82 -0.00092 0.00000 0.00000 0.00062 0.00062 -0.00031 D83 2.64769 0.00000 0.00000 0.00143 0.00143 2.64912 D84 1.77090 0.00001 0.00000 0.00252 0.00252 1.77342 D85 -2.64796 -0.00001 0.00000 0.00091 0.00091 -2.64705 D86 0.00065 -0.00001 0.00000 0.00172 0.00172 0.00238 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.008594 0.001800 NO RMS Displacement 0.002407 0.001200 NO Predicted change in Energy=-4.116894D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.588387 -0.515256 -1.455832 2 6 0 -3.285389 -1.224571 -1.599025 3 6 0 -2.082465 -0.370312 -1.221638 4 6 0 -2.444298 1.007353 -0.782514 5 6 0 -3.646507 1.230792 -0.115006 6 6 0 -4.750245 0.447306 -0.461887 7 1 0 -1.533417 -0.862990 -0.370821 8 1 0 -3.318343 -2.129886 -0.930101 9 1 0 -3.168627 -1.608360 -2.647325 10 1 0 -5.470014 -1.024781 -1.878109 11 1 0 -1.608698 1.716557 -0.663894 12 1 0 -3.769112 2.102129 0.546162 13 1 0 -5.751047 0.695476 -0.076881 14 1 0 -1.361343 -0.324033 -2.080544 15 6 0 -5.430532 1.728495 -2.964571 16 8 0 -5.032404 3.011936 -2.540823 17 6 0 -3.630831 3.006877 -2.397387 18 6 0 -3.113439 1.651480 -2.733935 19 6 0 -4.225694 0.861716 -3.084660 20 1 0 -2.091033 1.522900 -3.098277 21 1 0 -4.221411 0.009024 -3.768253 22 8 0 -6.625694 1.570289 -3.155285 23 8 0 -3.120226 4.060058 -2.050977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490448 0.000000 3 C 2.521012 1.522894 0.000000 4 C 2.714555 2.521033 1.490541 0.000000 5 C 2.394501 2.891631 2.496877 1.393125 0.000000 6 C 1.393072 2.496809 2.891845 2.394544 1.397288 7 H 3.260523 2.169939 1.126089 2.120703 2.985719 8 H 2.120480 1.126117 2.169905 3.260061 3.473647 9 H 2.151802 1.122435 2.178324 3.293042 3.834292 10 H 1.102361 2.211422 3.512089 3.805897 3.394307 11 H 3.806140 3.512264 2.211460 1.102393 2.165620 12 H 3.395570 3.987825 3.476041 2.172337 1.100638 13 H 2.172361 3.476057 3.988090 3.395552 2.171890 14 H 3.292513 2.178252 1.122443 2.151804 3.391577 15 C 2.831947 3.897044 4.318838 3.768157 3.398599 16 O 3.716913 4.678358 4.677819 3.715951 3.313272 17 C 3.769464 4.319938 3.896823 2.830860 2.892056 18 C 2.916121 3.096652 2.727195 2.161178 2.705537 19 C 2.163487 2.728346 3.095508 2.914525 3.048035 20 H 3.617800 3.350050 2.665726 2.398612 3.377089 21 H 2.399340 2.665229 3.347273 3.615166 3.894797 22 O 3.374649 4.625021 5.305266 4.840559 4.270141 23 O 4.841817 5.306491 4.625249 3.374150 3.468386 6 7 8 9 10 6 C 0.000000 7 H 3.474644 0.000000 8 H 2.985211 2.259155 0.000000 9 H 3.391669 2.900338 1.800906 0.000000 10 H 2.165823 4.218399 2.598011 2.495725 0.000000 11 H 3.394278 2.597234 4.217686 4.174021 4.888662 12 H 2.171917 3.825065 4.504719 4.932208 4.306707 13 H 1.100647 4.505954 3.824748 4.310886 2.506528 14 H 3.834014 1.800899 2.900770 2.288452 4.172913 15 C 2.892691 5.350780 4.846392 4.043695 2.960150 16 O 3.313445 5.653926 5.654270 4.983187 4.114095 17 C 3.398625 4.845822 5.351346 4.645053 4.461671 18 C 3.048175 3.795173 4.194583 3.261457 3.667186 19 C 2.706626 4.193792 3.796721 2.722118 2.561829 20 H 3.896005 3.666391 4.421551 3.342058 4.404202 21 H 3.376953 4.419080 3.666821 2.231763 2.490062 22 O 3.468832 6.293281 5.438870 4.723680 3.114669 23 O 4.270146 5.438501 6.293728 5.699907 5.604192 11 12 13 14 15 11 H 0.000000 12 H 2.506051 0.000000 13 H 4.306535 2.508968 0.000000 14 H 2.496415 4.310823 4.931892 0.000000 15 C 4.460905 3.901944 3.083604 4.642486 0.000000 16 O 4.113712 3.457331 3.457376 4.981690 1.409003 17 C 2.959551 3.082560 3.901620 4.043009 2.279229 18 C 2.559990 3.375208 3.864047 2.720186 2.329817 19 C 3.665996 3.863931 3.376547 3.258643 1.489082 20 H 2.489251 4.053812 4.817589 2.231454 3.348492 21 H 4.402157 4.816621 4.054285 3.337556 2.250435 22 O 5.603452 4.705701 3.317661 5.697097 1.220579 23 O 3.114597 3.316576 4.705177 4.723854 3.407103 16 17 18 19 20 16 O 0.000000 17 C 1.408903 0.000000 18 C 2.360204 1.489315 0.000000 19 C 2.360082 2.329790 1.408491 0.000000 20 H 3.343598 2.250425 1.092973 2.234754 0.000000 21 H 3.343916 3.348907 2.234967 1.092886 2.697999 22 O 2.234834 3.406964 3.538371 2.503411 4.535267 23 O 2.234934 1.220617 2.503543 3.538354 2.931424 21 22 23 21 H 0.000000 22 O 2.931528 0.000000 23 O 4.535694 4.439229 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 -1.304730 1.357007 0.297622 2 6 0 -2.402447 0.760832 -0.515414 3 6 0 -2.401206 -0.762061 -0.516497 4 6 0 -1.302793 -1.357547 0.296275 5 6 0 -0.845908 -0.699120 1.435805 6 6 0 -0.846538 0.698167 1.436323 7 1 0 -3.375737 -1.131324 -0.089870 8 1 0 -3.377309 1.127828 -0.087512 9 1 0 -2.353688 1.144455 -1.569129 10 1 0 -1.154944 2.444055 0.192317 11 1 0 -1.152693 -2.444606 0.191186 12 1 0 -0.348599 -1.255062 2.245136 13 1 0 -0.349490 1.253907 2.245966 14 1 0 -2.351033 -1.143995 -1.570768 15 6 0 1.466555 1.140115 -0.243540 16 8 0 2.155069 0.000920 0.218490 17 6 0 1.467664 -1.139113 -0.242819 18 6 0 0.277451 -0.704508 -1.025489 19 6 0 0.277086 0.703983 -1.026046 20 1 0 -0.141152 -1.349475 -1.802264 21 1 0 -0.143506 1.348523 -1.801978 22 8 0 1.948739 2.220351 0.057130 23 8 0 1.950860 -2.218876 0.058078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578407 0.8579853 0.6508653 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6150333159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000513 -0.000017 -0.000050 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515045698048E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032880 0.000128106 0.000015582 2 6 -0.000008428 -0.000041376 -0.000002701 3 6 0.000032966 0.000016891 -0.000011406 4 6 -0.000011176 0.000019219 0.000070779 5 6 -0.000027601 -0.000043139 -0.000025133 6 6 0.000048488 -0.000039795 -0.000025188 7 1 -0.000002812 0.000000729 0.000015774 8 1 -0.000001889 -0.000008140 0.000005567 9 1 -0.000004525 -0.000001737 -0.000004542 10 1 -0.000002816 0.000009815 0.000014838 11 1 -0.000001194 -0.000003953 -0.000010846 12 1 -0.000007422 -0.000011842 -0.000001259 13 1 0.000016332 -0.000003137 -0.000003806 14 1 0.000013187 0.000001679 0.000004728 15 6 -0.000047435 0.000014973 0.000006936 16 8 -0.000002506 0.000031820 0.000006482 17 6 0.000050507 0.000080140 0.000025104 18 6 0.000011204 0.000028556 -0.000085140 19 6 0.000013828 -0.000084493 0.000043795 20 1 -0.000000324 -0.000007940 0.000004958 21 1 0.000013507 0.000007819 -0.000028700 22 8 0.000014037 0.000003995 0.000005684 23 8 -0.000063048 -0.000098190 -0.000021505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128106 RMS 0.000034475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117198 RMS 0.000015984 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 24 28 29 31 32 37 38 39 40 41 42 43 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 --- -0.09971 0.00123 0.00452 0.00830 0.01053 Eigenvalues --- 0.01297 0.01828 0.02025 0.02063 0.02281 Eigenvalues --- 0.02804 0.03306 0.03467 0.03558 0.03863 Eigenvalues --- 0.03976 0.04247 0.04898 0.05087 0.06267 Eigenvalues --- 0.07018 0.07316 0.07442 0.07705 0.08576 Eigenvalues --- 0.08752 0.09214 0.09287 0.09999 0.10805 Eigenvalues --- 0.11356 0.12853 0.13653 0.15056 0.15774 Eigenvalues --- 0.16001 0.20582 0.21906 0.24491 0.25002 Eigenvalues --- 0.27864 0.28785 0.30678 0.32091 0.34269 Eigenvalues --- 0.36718 0.37017 0.37212 0.37230 0.37231 Eigenvalues --- 0.37247 0.37257 0.37272 0.37279 0.38092 Eigenvalues --- 0.38456 0.38821 0.42344 0.48720 0.51834 Eigenvalues --- 0.59310 0.80710 0.989701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R4 R13 R23 R11 D83 1 0.61024 0.58429 -0.14939 -0.13530 0.13248 R2 R14 D10 D66 D69 1 -0.13174 0.12644 -0.11703 -0.10921 -0.10360 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.02976 -0.05139 0.00001 -0.09971 2 R2 0.15262 -0.13174 0.00000 0.00123 3 R3 -0.00062 -0.00437 0.00000 0.00452 4 R4 -0.49833 0.61024 0.00001 0.00830 5 R5 -0.00021 -0.01280 -0.00001 0.01053 6 R6 -0.00108 0.00028 0.00002 0.01297 7 R7 -0.00101 -0.00054 -0.00001 0.01828 8 R8 0.03758 -0.02795 0.00001 0.02025 9 R9 -0.00108 -0.00262 -0.00001 0.02063 10 R10 -0.00101 0.00459 -0.00001 0.02281 11 R11 0.07574 -0.13530 -0.00002 0.02804 12 R12 -0.00062 -0.00137 0.00001 0.03306 13 R13 -0.45433 0.58429 0.00000 0.03467 14 R14 -0.11590 0.12644 0.00000 0.03558 15 R15 -0.00059 0.00156 0.00001 0.03863 16 R16 -0.00059 -0.00009 0.00002 0.03976 17 R17 0.00221 -0.00641 0.00001 0.04247 18 R18 -0.01263 -0.00959 0.00000 0.04898 19 R19 0.00073 -0.00329 0.00001 0.05087 20 R20 0.02076 -0.01211 0.00002 0.06267 21 R21 0.00925 -0.00677 -0.00001 0.07018 22 R22 0.00073 -0.00156 0.00000 0.07316 23 R23 0.12595 -0.14939 -0.00001 0.07442 24 R24 -0.00044 -0.00601 0.00002 0.07705 25 R25 -0.00044 -0.01253 0.00002 0.08576 26 A1 0.00910 0.02988 -0.00003 0.08752 27 A2 0.01665 0.00823 -0.00002 0.09214 28 A3 -0.01384 -0.03471 -0.00001 0.09287 29 A4 -0.02565 0.00040 0.00003 0.09999 30 A5 -0.01297 -0.04341 0.00001 0.10805 31 A6 0.02767 -0.02062 -0.00003 0.11356 32 A7 -0.02957 0.01463 0.00001 0.12853 33 A8 0.00594 -0.01205 -0.00002 0.13653 34 A9 0.01167 0.00232 -0.00001 0.15056 35 A10 0.01058 -0.01155 -0.00001 0.15774 36 A11 0.00657 0.00893 0.00001 0.16001 37 A12 -0.00366 -0.00421 0.00000 0.20582 38 A13 0.02327 0.01707 0.00000 0.21906 39 A14 0.00207 -0.01300 -0.00001 0.24491 40 A15 -0.01563 0.01128 0.00001 0.25002 41 A16 -0.00597 -0.02479 0.00001 0.27864 42 A17 -0.00799 0.00895 0.00005 0.28785 43 A18 0.00349 -0.00185 -0.00004 0.30678 44 A19 -0.00616 0.02682 0.00007 0.32091 45 A20 -0.01665 -0.01463 0.00001 0.34269 46 A21 -0.00424 -0.04202 0.00000 0.36718 47 A22 0.02129 0.01973 0.00001 0.37017 48 A23 0.00371 -0.01836 0.00001 0.37212 49 A24 0.00367 -0.02232 0.00001 0.37230 50 A25 -0.03526 -0.00222 0.00000 0.37231 51 A26 0.01792 0.03071 0.00000 0.37247 52 A27 0.01806 -0.02513 0.00000 0.37257 53 A28 0.03290 0.01822 0.00001 0.37272 54 A29 -0.01642 0.01555 0.00001 0.37279 55 A30 -0.01734 -0.02963 0.00003 0.38092 56 A31 -0.00527 -0.00654 0.00001 0.38456 57 A32 0.00466 -0.00197 -0.00004 0.38821 58 A33 0.00082 0.00855 -0.00003 0.42344 59 A34 0.01690 -0.02100 -0.00005 0.48720 60 A35 0.01732 -0.01162 0.00008 0.51834 61 A36 -0.00706 0.00422 -0.00003 0.59310 62 A37 -0.01044 0.00718 -0.00008 0.80710 63 A38 0.09488 -0.03296 -0.00008 0.98970 64 A39 0.01869 -0.02225 0.000001000.00000 65 A40 -0.07333 -0.04176 0.000001000.00000 66 A41 -0.04534 0.02413 0.000001000.00000 67 A42 -0.00053 -0.00395 0.000001000.00000 68 A43 0.03366 0.02757 0.000001000.00000 69 A44 -0.08276 -0.01202 0.000001000.00000 70 A45 0.01939 -0.02243 0.000001000.00000 71 A46 0.06650 -0.07823 0.000001000.00000 72 A47 0.01564 0.01538 0.000001000.00000 73 A48 0.01433 0.01276 0.000001000.00000 74 A49 -0.03712 0.03043 0.000001000.00000 75 D1 0.02357 0.09665 0.000001000.00000 76 D2 0.02252 0.08290 0.000001000.00000 77 D3 0.02758 0.07244 0.000001000.00000 78 D4 0.02899 -0.00908 0.000001000.00000 79 D5 0.02794 -0.02282 0.000001000.00000 80 D6 0.03301 -0.03329 0.000001000.00000 81 D7 0.00183 0.03076 0.000001000.00000 82 D8 0.00078 0.01702 0.000001000.00000 83 D9 0.00584 0.00656 0.000001000.00000 84 D10 -0.04985 -0.11703 0.000001000.00000 85 D11 -0.05712 -0.09230 0.000001000.00000 86 D12 -0.04581 -0.00530 0.000001000.00000 87 D13 -0.05308 0.01942 0.000001000.00000 88 D14 -0.02773 -0.05654 0.000001000.00000 89 D15 -0.03500 -0.03181 0.000001000.00000 90 D16 -0.09101 -0.00236 0.000001000.00000 91 D17 -0.10172 0.00248 0.000001000.00000 92 D18 -0.11200 0.00050 0.000001000.00000 93 D19 -0.08650 0.01430 0.000001000.00000 94 D20 -0.09722 0.01915 0.000001000.00000 95 D21 -0.10750 0.01716 0.000001000.00000 96 D22 -0.10990 -0.00028 0.000001000.00000 97 D23 -0.12061 0.00456 0.000001000.00000 98 D24 -0.13089 0.00258 0.000001000.00000 99 D25 0.00113 0.00636 0.000001000.00000 100 D26 0.01010 -0.02314 0.000001000.00000 101 D27 0.00666 -0.02647 0.000001000.00000 102 D28 0.00534 0.02026 0.000001000.00000 103 D29 0.01431 -0.00924 0.000001000.00000 104 D30 0.01087 -0.01257 0.000001000.00000 105 D31 -0.00007 0.02693 0.000001000.00000 106 D32 0.00890 -0.00257 0.000001000.00000 107 D33 0.00546 -0.00591 0.000001000.00000 108 D34 0.03446 -0.09113 0.000001000.00000 109 D35 0.03504 0.00024 0.000001000.00000 110 D36 0.03387 -0.04959 0.000001000.00000 111 D37 0.02145 -0.06825 0.000001000.00000 112 D38 0.02202 0.02313 0.000001000.00000 113 D39 0.02086 -0.02670 0.000001000.00000 114 D40 0.02479 -0.05698 0.000001000.00000 115 D41 0.02537 0.03440 0.000001000.00000 116 D42 0.02421 -0.01543 0.000001000.00000 117 D43 -0.06235 0.08505 0.000001000.00000 118 D44 -0.06885 0.06526 0.000001000.00000 119 D45 -0.05428 -0.00223 0.000001000.00000 120 D46 -0.06077 -0.02202 0.000001000.00000 121 D47 -0.06643 0.03046 0.000001000.00000 122 D48 -0.07292 0.01067 0.000001000.00000 123 D49 -0.10221 0.01588 0.000001000.00000 124 D50 -0.09744 0.01003 0.000001000.00000 125 D51 -0.10946 0.00126 0.000001000.00000 126 D52 -0.09574 -0.00044 0.000001000.00000 127 D53 -0.09097 -0.00629 0.000001000.00000 128 D54 -0.10299 -0.01506 0.000001000.00000 129 D55 -0.11949 -0.01141 0.000001000.00000 130 D56 -0.11472 -0.01727 0.000001000.00000 131 D57 -0.12675 -0.02604 0.000001000.00000 132 D58 0.08483 0.02517 0.000001000.00000 133 D59 0.09200 -0.00398 0.000001000.00000 134 D60 0.09130 0.05050 0.000001000.00000 135 D61 0.09848 0.02136 0.000001000.00000 136 D62 0.03833 -0.02910 0.000001000.00000 137 D63 0.01756 -0.03361 0.000001000.00000 138 D64 0.02852 -0.01232 0.000001000.00000 139 D65 0.03564 0.01216 0.000001000.00000 140 D66 0.06027 -0.10921 0.000001000.00000 141 D67 0.05478 -0.00672 0.000001000.00000 142 D68 0.06191 0.01776 0.000001000.00000 143 D69 0.08653 -0.10360 0.000001000.00000 144 D70 -0.09508 0.03454 0.000001000.00000 145 D71 -0.11413 0.01221 0.000001000.00000 146 D72 0.07326 0.00319 0.000001000.00000 147 D73 0.11747 -0.02674 0.000001000.00000 148 D74 0.10271 0.07333 0.000001000.00000 149 D75 0.09725 0.03145 0.000001000.00000 150 D76 0.14146 0.00152 0.000001000.00000 151 D77 0.12671 0.10159 0.000001000.00000 152 D78 0.08375 -0.01121 0.000001000.00000 153 D79 0.00506 -0.02757 0.000001000.00000 154 D80 -0.00260 0.09629 0.000001000.00000 155 D81 -0.01184 0.02498 0.000001000.00000 156 D82 -0.09054 0.00863 0.000001000.00000 157 D83 -0.09819 0.13248 0.000001000.00000 158 D84 0.01761 -0.07156 0.000001000.00000 159 D85 -0.06108 -0.08791 0.000001000.00000 160 D86 -0.06874 0.03595 0.000001000.00000 RFO step: Lambda0=4.355038483D-10 Lambda=-2.34913256D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022326 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81654 0.00003 0.00000 0.00011 0.00011 2.81665 R2 2.63252 -0.00008 0.00000 -0.00016 -0.00016 2.63237 R3 2.08316 -0.00001 0.00000 -0.00002 -0.00002 2.08314 R4 4.08840 -0.00002 0.00000 -0.00042 -0.00042 4.08798 R5 2.87785 0.00004 0.00000 0.00017 0.00017 2.87802 R6 2.12805 0.00001 0.00000 0.00004 0.00004 2.12809 R7 2.12109 0.00000 0.00000 0.00001 0.00001 2.12110 R8 2.81671 0.00000 0.00000 0.00002 0.00002 2.81673 R9 2.12800 0.00001 0.00000 0.00003 0.00003 2.12803 R10 2.12111 0.00000 0.00000 0.00002 0.00002 2.12113 R11 2.63263 -0.00002 0.00000 -0.00004 -0.00004 2.63258 R12 2.08322 0.00000 0.00000 -0.00002 -0.00002 2.08320 R13 4.08404 0.00004 0.00000 0.00070 0.00070 4.08473 R14 2.64049 -0.00005 0.00000 -0.00018 -0.00018 2.64031 R15 2.07990 -0.00001 0.00000 -0.00003 -0.00003 2.07987 R16 2.07992 -0.00002 0.00000 -0.00005 -0.00005 2.07988 R17 2.66263 0.00001 0.00000 0.00002 0.00002 2.66265 R18 2.81396 0.00005 0.00000 0.00021 0.00021 2.81416 R19 2.30656 -0.00002 0.00000 -0.00003 -0.00003 2.30653 R20 2.66244 0.00000 0.00000 -0.00002 -0.00002 2.66242 R21 2.81440 0.00001 0.00000 0.00002 0.00002 2.81441 R22 2.30663 -0.00012 0.00000 -0.00016 -0.00016 2.30647 R23 2.66166 0.00001 0.00000 0.00004 0.00004 2.66170 R24 2.06542 0.00000 0.00000 -0.00001 -0.00001 2.06541 R25 2.06526 0.00001 0.00000 0.00004 0.00004 2.06530 A1 2.09319 -0.00001 0.00000 -0.00009 -0.00009 2.09310 A2 2.02907 0.00000 0.00000 0.00000 0.00000 2.02908 A3 1.65490 0.00001 0.00000 0.00012 0.00012 1.65502 A4 2.09412 0.00000 0.00000 -0.00010 -0.00010 2.09403 A5 1.68794 0.00001 0.00000 0.00026 0.00026 1.68820 A6 1.71111 -0.00001 0.00000 0.00008 0.00008 1.71119 A7 1.98208 -0.00001 0.00000 -0.00008 -0.00008 1.98200 A8 1.87543 0.00000 0.00000 -0.00006 -0.00006 1.87537 A9 1.92133 0.00000 0.00000 0.00004 0.00004 1.92137 A10 1.90379 0.00000 0.00000 -0.00002 -0.00002 1.90377 A11 1.91885 0.00001 0.00000 0.00011 0.00011 1.91896 A12 1.85765 0.00000 0.00000 0.00000 0.00000 1.85765 A13 1.98201 -0.00002 0.00000 -0.00005 -0.00005 1.98196 A14 1.90386 0.00000 0.00000 -0.00004 -0.00004 1.90382 A15 1.91875 0.00001 0.00000 0.00018 0.00018 1.91893 A16 1.87565 0.00000 0.00000 -0.00010 -0.00010 1.87554 A17 1.92121 0.00000 0.00000 0.00004 0.00004 1.92125 A18 1.85767 0.00000 0.00000 -0.00002 -0.00002 1.85764 A19 2.09311 -0.00001 0.00000 -0.00009 -0.00009 2.09302 A20 2.02897 -0.00001 0.00000 0.00000 0.00000 2.02897 A21 1.65552 0.00001 0.00000 -0.00001 -0.00001 1.65551 A22 2.09367 0.00001 0.00000 0.00016 0.00016 2.09384 A23 1.68872 -0.00001 0.00000 0.00008 0.00008 1.68880 A24 1.71136 0.00000 0.00000 -0.00027 -0.00027 1.71110 A25 2.06324 0.00001 0.00000 0.00002 0.00002 2.06326 A26 2.10706 0.00001 0.00000 0.00008 0.00008 2.10714 A27 2.10022 -0.00002 0.00000 -0.00005 -0.00005 2.10018 A28 2.06325 0.00002 0.00000 0.00005 0.00005 2.06330 A29 2.10717 -0.00001 0.00000 -0.00001 -0.00001 2.10716 A30 2.10017 -0.00001 0.00000 -0.00005 -0.00005 2.10012 A31 1.90270 0.00000 0.00000 0.00003 0.00003 1.90273 A32 2.02832 0.00000 0.00000 -0.00002 -0.00002 2.02831 A33 2.35212 0.00000 0.00000 -0.00001 -0.00001 2.35210 A34 1.88435 -0.00001 0.00000 -0.00005 -0.00005 1.88430 A35 1.90271 0.00002 0.00000 0.00008 0.00008 1.90280 A36 2.02855 -0.00003 0.00000 -0.00009 -0.00009 2.02846 A37 2.35188 0.00001 0.00000 0.00001 0.00001 2.35189 A38 1.74646 -0.00001 0.00000 -0.00038 -0.00038 1.74608 A39 1.87782 -0.00001 0.00000 -0.00012 -0.00012 1.87770 A40 1.54710 0.00001 0.00000 -0.00010 -0.00010 1.54700 A41 1.86735 -0.00001 0.00000 0.00000 0.00000 1.86736 A42 2.10292 0.00000 0.00000 0.00013 0.00013 2.10306 A43 2.20151 0.00001 0.00000 0.00016 0.00016 2.20167 A44 1.74581 -0.00001 0.00000 -0.00002 -0.00002 1.74579 A45 1.87736 0.00000 0.00000 0.00006 0.00006 1.87742 A46 1.54579 0.00001 0.00000 0.00031 0.00031 1.54610 A47 1.86761 -0.00001 0.00000 -0.00007 -0.00007 1.86754 A48 2.10339 0.00001 0.00000 -0.00009 -0.00009 2.10330 A49 2.20203 0.00000 0.00000 -0.00003 -0.00003 2.20200 D1 -0.56218 -0.00001 0.00000 -0.00012 -0.00012 -0.56230 D2 1.54491 -0.00001 0.00000 -0.00023 -0.00023 1.54468 D3 -2.72214 -0.00001 0.00000 -0.00024 -0.00024 -2.72239 D4 2.96375 0.00001 0.00000 0.00039 0.00039 2.96414 D5 -1.21234 0.00000 0.00000 0.00028 0.00028 -1.21206 D6 0.80378 0.00000 0.00000 0.00027 0.00027 0.80406 D7 1.19355 0.00001 0.00000 0.00024 0.00024 1.19379 D8 -2.98255 0.00001 0.00000 0.00013 0.00013 -2.98242 D9 -0.96642 0.00001 0.00000 0.00012 0.00012 -0.96630 D10 0.58713 0.00001 0.00000 0.00029 0.00029 0.58742 D11 -2.72383 0.00001 0.00000 0.00025 0.00025 -2.72358 D12 -2.95316 0.00000 0.00000 -0.00023 -0.00023 -2.95338 D13 0.01907 0.00000 0.00000 -0.00026 -0.00026 0.01881 D14 -1.14979 0.00000 0.00000 0.00001 0.00001 -1.14978 D15 1.82243 -0.00001 0.00000 -0.00003 -0.00003 1.82240 D16 -3.05417 0.00000 0.00000 0.00010 0.00010 -3.05407 D17 -1.10705 -0.00001 0.00000 0.00003 0.00003 -1.10702 D18 1.12142 -0.00001 0.00000 0.00013 0.00013 1.12155 D19 -0.94341 0.00000 0.00000 0.00007 0.00007 -0.94334 D20 1.00371 -0.00001 0.00000 0.00001 0.00001 1.00372 D21 -3.05100 -0.00001 0.00000 0.00011 0.00011 -3.05090 D22 1.17990 0.00000 0.00000 0.00005 0.00005 1.17996 D23 3.12702 -0.00001 0.00000 -0.00001 -0.00001 3.12701 D24 -0.92769 -0.00001 0.00000 0.00009 0.00009 -0.92761 D25 0.00046 0.00000 0.00000 -0.00013 -0.00013 0.00034 D26 2.09180 -0.00001 0.00000 -0.00032 -0.00032 2.09148 D27 -2.16056 0.00000 0.00000 -0.00027 -0.00027 -2.16083 D28 -2.09059 0.00001 0.00000 0.00001 0.00001 -2.09058 D29 0.00075 0.00000 0.00000 -0.00018 -0.00018 0.00056 D30 2.03157 0.00000 0.00000 -0.00014 -0.00014 2.03144 D31 2.16177 0.00000 0.00000 -0.00004 -0.00004 2.16173 D32 -2.03008 -0.00001 0.00000 -0.00024 -0.00024 -2.03031 D33 0.00075 0.00000 0.00000 -0.00019 -0.00019 0.00056 D34 0.56170 0.00000 0.00000 0.00027 0.00027 0.56197 D35 -2.96608 0.00000 0.00000 0.00050 0.00050 -2.96558 D36 -1.19529 0.00000 0.00000 0.00020 0.00020 -1.19510 D37 -1.54559 0.00000 0.00000 0.00042 0.00042 -1.54517 D38 1.20981 0.00000 0.00000 0.00066 0.00066 1.21047 D39 2.98060 0.00001 0.00000 0.00035 0.00035 2.98095 D40 2.72139 0.00000 0.00000 0.00049 0.00049 2.72188 D41 -0.80640 0.00000 0.00000 0.00073 0.00073 -0.80567 D42 0.96439 0.00001 0.00000 0.00042 0.00042 0.96481 D43 -0.58782 -0.00001 0.00000 -0.00018 -0.00018 -0.58801 D44 2.72349 -0.00001 0.00000 -0.00050 -0.00050 2.72299 D45 2.95430 -0.00001 0.00000 -0.00039 -0.00039 2.95391 D46 -0.01756 0.00000 0.00000 -0.00071 -0.00071 -0.01827 D47 1.15027 -0.00001 0.00000 -0.00016 -0.00016 1.15011 D48 -1.82160 0.00000 0.00000 -0.00048 -0.00048 -1.82208 D49 3.05356 0.00000 0.00000 -0.00005 -0.00005 3.05351 D50 1.10630 0.00001 0.00000 0.00014 0.00014 1.10644 D51 -1.12221 0.00000 0.00000 0.00003 0.00003 -1.12218 D52 0.94264 0.00001 0.00000 0.00003 0.00003 0.94266 D53 -1.00462 0.00002 0.00000 0.00022 0.00022 -1.00440 D54 3.05005 0.00001 0.00000 0.00011 0.00011 3.05017 D55 -1.18045 0.00000 0.00000 -0.00010 -0.00010 -1.18055 D56 -3.12771 0.00001 0.00000 0.00009 0.00009 -3.12762 D57 0.92697 0.00000 0.00000 -0.00001 -0.00001 0.92695 D58 0.00064 0.00000 0.00000 -0.00012 -0.00012 0.00052 D59 -2.97229 0.00000 0.00000 -0.00009 -0.00009 -2.97237 D60 2.97320 0.00000 0.00000 0.00021 0.00021 2.97341 D61 0.00027 0.00000 0.00000 0.00024 0.00024 0.00052 D62 0.00927 0.00000 0.00000 0.00013 0.00013 0.00940 D63 -3.12421 0.00000 0.00000 0.00029 0.00029 -3.12392 D64 1.94922 -0.00001 0.00000 -0.00027 -0.00027 1.94895 D65 -0.00550 0.00000 0.00000 -0.00030 -0.00030 -0.00580 D66 -2.68836 0.00000 0.00000 0.00007 0.00007 -2.68829 D67 -1.20262 0.00000 0.00000 -0.00047 -0.00047 -1.20309 D68 3.12584 0.00000 0.00000 -0.00051 -0.00051 3.12534 D69 0.44299 0.00001 0.00000 -0.00014 -0.00014 0.44285 D70 -0.00946 0.00000 0.00000 0.00008 0.00008 -0.00938 D71 3.12388 0.00001 0.00000 0.00028 0.00028 3.12416 D72 -1.94938 0.00001 0.00000 0.00001 0.00001 -1.94937 D73 0.00602 -0.00001 0.00000 -0.00027 -0.00027 0.00574 D74 2.68635 0.00001 0.00000 0.00033 0.00033 2.68668 D75 1.20263 0.00000 0.00000 -0.00023 -0.00023 1.20239 D76 -3.12516 -0.00001 0.00000 -0.00052 -0.00052 -3.12567 D77 -0.44482 0.00000 0.00000 0.00009 0.00009 -0.44473 D78 0.00052 0.00000 0.00000 -0.00011 -0.00011 0.00040 D79 1.86324 -0.00001 0.00000 -0.00014 -0.00014 1.86310 D80 -1.77052 -0.00002 0.00000 -0.00056 -0.00056 -1.77108 D81 -1.86303 0.00002 0.00000 0.00037 0.00037 -1.86266 D82 -0.00031 0.00001 0.00000 0.00034 0.00034 0.00003 D83 2.64912 0.00000 0.00000 -0.00008 -0.00008 2.64904 D84 1.77342 0.00001 0.00000 -0.00027 -0.00027 1.77315 D85 -2.64705 -0.00001 0.00000 -0.00030 -0.00030 -2.64734 D86 0.00238 -0.00001 0.00000 -0.00071 -0.00071 0.00167 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000897 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-1.172372D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4904 1.5921 1.5556 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 1.3095 1.5556 -DE/DX = -0.0001 ! ! R3 R(1,10) 1.1024 1.07 1.07 -DE/DX = 0.0 ! ! R4 R(1,19) 2.1635 2.3172 1.5006 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5229 1.5565 1.5533 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1261 1.07 1.07 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1224 1.07 1.07 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4905 1.4832 1.5282 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1261 1.07 1.07 -DE/DX = 0.0 ! ! R10 R(3,14) 1.1224 1.07 1.07 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3931 1.3899 1.5262 -DE/DX = 0.0 ! ! R12 R(4,11) 1.1024 1.07 1.07 -DE/DX = 0.0 ! ! R13 R(4,18) 2.1612 2.3314 1.5726 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3973 1.5307 1.3416 -DE/DX = -0.0001 ! ! R15 R(5,12) 1.1006 1.07 1.07 -DE/DX = 0.0 ! ! R16 R(6,13) 1.1006 1.07 1.07 -DE/DX = 0.0 ! ! R17 R(15,16) 1.409 1.4436 1.447 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4891 1.5456 1.5272 -DE/DX = 0.0 ! ! R19 R(15,22) 1.2206 1.2584 1.2584 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4089 1.4242 1.4543 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4893 1.5281 1.5389 -DE/DX = 0.0 ! ! R22 R(17,23) 1.2206 1.2584 1.2584 -DE/DX = -0.0001 ! ! R23 R(18,19) 1.4085 1.3037 1.5118 -DE/DX = 0.0 ! ! R24 R(18,20) 1.093 1.07 1.07 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0929 1.07 1.07 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9311 103.4647 105.8661 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.2574 107.4787 108.9906 -DE/DX = 0.0 ! ! A3 A(2,1,19) 94.8188 117.003 116.1512 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.9844 114.1532 111.7244 -DE/DX = 0.0 ! ! A5 A(6,1,19) 96.7118 105.3506 101.6038 -DE/DX = 0.0 ! ! A6 A(10,1,19) 98.0394 109.5008 112.1456 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5647 112.7592 109.1538 -DE/DX = 0.0 ! ! A8 A(1,2,8) 107.4541 103.1693 103.9173 -DE/DX = 0.0 ! ! A9 A(1,2,9) 110.0839 113.7532 115.042 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.079 110.1138 110.373 -DE/DX = 0.0 ! ! A11 A(3,2,9) 109.9423 106.882 108.6408 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.4356 110.162 109.6247 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5608 104.647 106.8907 -DE/DX = 0.0 ! ! A14 A(2,3,7) 109.0832 108.4973 108.7231 -DE/DX = 0.0 ! ! A15 A(2,3,14) 109.9363 113.1361 111.6035 -DE/DX = 0.0 ! ! A16 A(4,3,7) 107.4666 116.5073 115.7573 -DE/DX = 0.0 ! ! A17 A(4,3,14) 110.0772 105.1104 104.5351 -DE/DX = 0.0 ! ! A18 A(7,3,14) 106.4364 109.0209 109.3141 -DE/DX = 0.0 ! ! A19 A(3,4,5) 119.9263 111.9458 110.2001 -DE/DX = 0.0 ! ! A20 A(3,4,11) 116.2514 114.673 112.9694 -DE/DX = 0.0 ! ! A21 A(3,4,18) 94.8542 99.822 98.816 -DE/DX = 0.0 ! ! A22 A(5,4,11) 119.9585 107.2651 110.4791 -DE/DX = 0.0 ! ! A23 A(5,4,18) 96.7565 112.5905 114.183 -DE/DX = 0.0 ! ! A24 A(11,4,18) 98.0539 110.5701 109.789 -DE/DX = 0.0 ! ! A25 A(4,5,6) 118.215 116.9427 111.0524 -DE/DX = 0.0 ! ! A26 A(4,5,12) 120.7258 121.53 124.4922 -DE/DX = 0.0 ! ! A27 A(6,5,12) 120.334 121.5221 124.4541 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.2152 109.1348 113.6538 -DE/DX = 0.0 ! ! A29 A(1,6,13) 120.732 125.4367 123.1971 -DE/DX = 0.0 ! ! A30 A(5,6,13) 120.3307 125.4205 123.1469 -DE/DX = 0.0 ! ! A31 A(16,15,19) 109.0169 112.8927 112.1695 -DE/DX = 0.0 ! ! A32 A(16,15,22) 116.2144 123.5007 123.9051 -DE/DX = 0.0 ! ! A33 A(19,15,22) 134.7664 123.5907 123.8991 -DE/DX = 0.0 ! ! A34 A(15,16,17) 107.9651 99.5986 102.2075 -DE/DX = 0.0 ! ! A35 A(16,17,18) 109.0175 111.4298 113.5892 -DE/DX = 0.0 ! ! A36 A(16,17,23) 116.2274 124.2798 123.2009 -DE/DX = 0.0 ! ! A37 A(18,17,23) 134.7528 124.267 123.1877 -DE/DX = 0.0 ! ! A38 A(4,18,17) 100.0649 104.2165 118.103 -DE/DX = 0.0 ! ! A39 A(4,18,19) 107.591 104.5798 110.5688 -DE/DX = 0.0 ! ! A40 A(4,18,20) 88.6422 115.9787 102.4393 -DE/DX = 0.0 ! ! A41 A(17,18,19) 106.9915 109.7568 100.376 -DE/DX = 0.0 ! ! A42 A(17,18,20) 120.4885 112.8017 112.1713 -DE/DX = 0.0 ! ! A43 A(19,18,20) 126.1373 109.0693 113.6959 -DE/DX = 0.0 ! ! A44 A(1,19,15) 100.0273 121.0878 106.9101 -DE/DX = 0.0 ! ! A45 A(1,19,18) 107.5649 101.8399 107.8223 -DE/DX = 0.0 ! ! A46 A(1,19,21) 88.5672 105.6637 115.4583 -DE/DX = 0.0 ! ! A47 A(15,19,18) 107.006 102.9723 103.5327 -DE/DX = 0.0 ! ! A48 A(15,19,21) 120.5155 107.9264 111.1326 -DE/DX = 0.0 ! ! A49 A(18,19,21) 126.167 118.0824 111.2117 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -32.2106 -72.4349 -66.1673 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 88.517 46.3261 51.5911 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -155.9673 165.648 171.4381 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 169.8102 166.4671 173.517 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -69.4622 -74.7719 -68.7246 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 46.0535 44.55 51.1224 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 68.3851 42.8756 45.703 -DE/DX = 0.0 ! ! D8 D(19,1,2,8) -170.8873 161.6366 163.4614 -DE/DX = 0.0 ! ! D9 D(19,1,2,9) -55.3716 -79.0415 -76.6916 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 33.64 55.9423 47.03 -DE/DX = 0.0 ! ! D11 D(2,1,6,13) -156.0642 -123.0659 -133.5027 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -169.2033 172.4195 165.5465 -DE/DX = 0.0 ! ! D13 D(10,1,6,13) 1.0925 -6.5888 -14.9862 -DE/DX = 0.0 ! ! D14 D(19,1,6,5) -65.878 -67.4158 -74.7136 -DE/DX = 0.0 ! ! D15 D(19,1,6,13) 104.4178 113.5759 104.7537 -DE/DX = 0.0 ! ! D16 D(2,1,19,15) -174.9909 -138.9895 -157.2637 -DE/DX = 0.0 ! ! D17 D(2,1,19,18) -63.4291 -25.7718 -46.4921 -DE/DX = 0.0 ! ! D18 D(2,1,19,21) 64.2528 98.167 78.5364 -DE/DX = 0.0 ! ! D19 D(6,1,19,15) -54.0534 -24.7282 -42.9492 -DE/DX = 0.0 ! ! D20 D(6,1,19,18) 57.5084 88.4895 67.8223 -DE/DX = 0.0 ! ! D21 D(6,1,19,21) -174.8097 -147.5717 -167.1492 -DE/DX = 0.0 ! ! D22 D(10,1,19,15) 67.6034 98.4575 76.492 -DE/DX = 0.0 ! ! D23 D(10,1,19,18) 179.1652 -148.3248 -172.7364 -DE/DX = 0.0 ! ! D24 D(10,1,19,21) -53.1529 -24.386 -47.7079 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0266 18.5803 18.337 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) 119.8514 143.6006 143.9595 -DE/DX = 0.0 ! ! D27 D(1,2,3,14) -123.791 -95.2904 -95.3881 -DE/DX = 0.0 ! ! D28 D(8,2,3,4) -119.782 -96.0494 -95.2781 -DE/DX = 0.0 ! ! D29 D(8,2,3,7) 0.0428 28.9709 30.3444 -DE/DX = 0.0 ! ! D30 D(8,2,3,14) 116.4004 150.0799 150.9968 -DE/DX = 0.0 ! ! D31 D(9,2,3,4) 123.8604 144.2984 144.4984 -DE/DX = 0.0 ! ! D32 D(9,2,3,7) -116.3148 -90.6813 -89.8791 -DE/DX = 0.0 ! ! D33 D(9,2,3,14) 0.0428 30.4277 30.7733 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 32.1832 41.0014 46.0575 -DE/DX = 0.0 ! ! D35 D(2,3,4,11) -169.944 163.4961 170.1716 -DE/DX = 0.0 ! ! D36 D(2,3,4,18) -68.4853 -78.3439 -73.862 -DE/DX = 0.0 ! ! D37 D(7,3,4,5) -88.556 -78.7862 -75.2066 -DE/DX = 0.0 ! ! D38 D(7,3,4,11) 69.3169 43.7086 48.9076 -DE/DX = 0.0 ! ! D39 D(7,3,4,18) 170.7756 161.8686 164.874 -DE/DX = 0.0 ! ! D40 D(14,3,4,5) 155.924 160.4227 164.4969 -DE/DX = 0.0 ! ! D41 D(14,3,4,11) -46.2031 -77.0825 -71.389 -DE/DX = 0.0 ! ! D42 D(14,3,4,18) 55.2556 41.0775 44.5774 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -33.6798 -59.8059 -69.8899 -DE/DX = 0.0 ! ! D44 D(3,4,5,12) 156.0447 121.0201 109.7122 -DE/DX = 0.0 ! ! D45 D(11,4,5,6) 169.2692 173.5734 164.5696 -DE/DX = 0.0 ! ! D46 D(11,4,5,12) -1.0063 -5.6006 -15.8283 -DE/DX = 0.0 ! ! D47 D(18,4,5,6) 65.9057 51.7151 40.2455 -DE/DX = 0.0 ! ! D48 D(18,4,5,12) -104.3698 -127.4589 -140.1525 -DE/DX = 0.0 ! ! D49 D(3,4,18,17) 174.9561 -149.9975 -170.2967 -DE/DX = 0.0 ! ! D50 D(3,4,18,19) 63.3864 94.7754 74.965 -DE/DX = 0.0 ! ! D51 D(3,4,18,20) -64.2979 -25.3748 -46.5243 -DE/DX = 0.0 ! ! D52 D(5,4,18,17) 54.0091 91.1314 72.787 -DE/DX = 0.0 ! ! D53 D(5,4,18,19) -57.5606 -24.0957 -41.9514 -DE/DX = 0.0 ! ! D54 D(5,4,18,20) 174.7551 -144.2459 -163.4407 -DE/DX = 0.0 ! ! D55 D(11,4,18,17) -67.6348 -28.8348 -51.9052 -DE/DX = 0.0 ! ! D56 D(11,4,18,19) -179.2044 -144.0619 -166.6436 -DE/DX = 0.0 ! ! D57 D(11,4,18,20) 53.1112 95.7879 71.8671 -DE/DX = 0.0 ! ! D58 D(4,5,6,1) 0.0368 2.8694 17.4392 -DE/DX = 0.0 ! ! D59 D(4,5,6,13) -170.2994 -178.1221 -162.0284 -DE/DX = 0.0 ! ! D60 D(12,5,6,1) 170.3518 -177.9565 -162.163 -DE/DX = 0.0 ! ! D61 D(12,5,6,13) 0.0156 1.052 18.3694 -DE/DX = 0.0 ! ! D62 D(19,15,16,17) 0.5312 -16.8795 -9.8074 -DE/DX = 0.0 ! ! D63 D(22,15,16,17) -179.0042 164.5251 168.3905 -DE/DX = 0.0 ! ! D64 D(16,15,19,1) 111.6819 131.9808 138.6473 -DE/DX = 0.0 ! ! D65 D(16,15,19,18) -0.3152 19.3522 24.9312 -DE/DX = 0.0 ! ! D66 D(16,15,19,21) -154.0316 -106.256 -94.5414 -DE/DX = 0.0 ! ! D67 D(22,15,19,1) -68.9052 -49.4252 -39.5507 -DE/DX = 0.0 ! ! D68 D(22,15,19,18) 179.0977 -162.0538 -153.2667 -DE/DX = 0.0 ! ! D69 D(22,15,19,21) 25.3813 72.338 87.2606 -DE/DX = 0.0 ! ! D70 D(15,16,17,18) -0.5421 9.0709 -9.3091 -DE/DX = 0.0 ! ! D71 D(15,16,17,23) 178.9853 -169.2319 169.0262 -DE/DX = 0.0 ! ! D72 D(16,17,18,4) -111.6914 -108.976 -96.1587 -DE/DX = 0.0 ! ! D73 D(16,17,18,19) 0.3448 2.5497 24.0195 -DE/DX = 0.0 ! ! D74 D(16,17,18,20) 153.9168 124.391 145.0704 -DE/DX = 0.0 ! ! D75 D(23,17,18,4) 68.9055 69.3271 85.5058 -DE/DX = 0.0 ! ! D76 D(23,17,18,19) -179.0583 -179.1473 -154.316 -DE/DX = 0.0 ! ! D77 D(23,17,18,20) -25.4863 -57.3059 -33.2651 -DE/DX = 0.0 ! ! D78 D(4,18,19,1) 0.0296 -26.9564 -14.6312 -DE/DX = 0.0 ! ! D79 D(4,18,19,15) 106.7558 99.1782 98.4252 -DE/DX = 0.0 ! ! D80 D(4,18,19,21) -101.4435 -142.0768 -142.1565 -DE/DX = 0.0 ! ! D81 D(17,18,19,1) -106.7436 -138.2441 -140.0963 -DE/DX = 0.0 ! ! D82 D(17,18,19,15) -0.0175 -12.1095 -27.0399 -DE/DX = 0.0 ! ! D83 D(17,18,19,21) 151.7833 106.6355 92.3785 -DE/DX = 0.0 ! ! D84 D(20,18,19,1) 101.6093 97.7105 99.9478 -DE/DX = 0.0 ! ! D85 D(20,18,19,15) -151.6645 -136.1549 -146.9958 -DE/DX = 0.0 ! ! D86 D(20,18,19,21) 0.1362 -17.4099 -27.5775 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.588387 -0.515256 -1.455832 2 6 0 -3.285389 -1.224571 -1.599025 3 6 0 -2.082465 -0.370312 -1.221638 4 6 0 -2.444298 1.007353 -0.782514 5 6 0 -3.646507 1.230792 -0.115006 6 6 0 -4.750245 0.447306 -0.461887 7 1 0 -1.533417 -0.862990 -0.370821 8 1 0 -3.318343 -2.129886 -0.930101 9 1 0 -3.168627 -1.608360 -2.647325 10 1 0 -5.470014 -1.024781 -1.878109 11 1 0 -1.608698 1.716557 -0.663894 12 1 0 -3.769112 2.102129 0.546162 13 1 0 -5.751047 0.695476 -0.076881 14 1 0 -1.361343 -0.324033 -2.080544 15 6 0 -5.430532 1.728495 -2.964571 16 8 0 -5.032404 3.011936 -2.540823 17 6 0 -3.630831 3.006877 -2.397387 18 6 0 -3.113439 1.651480 -2.733935 19 6 0 -4.225694 0.861716 -3.084660 20 1 0 -2.091033 1.522900 -3.098277 21 1 0 -4.221411 0.009024 -3.768253 22 8 0 -6.625694 1.570289 -3.155285 23 8 0 -3.120226 4.060058 -2.050977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490448 0.000000 3 C 2.521012 1.522894 0.000000 4 C 2.714555 2.521033 1.490541 0.000000 5 C 2.394501 2.891631 2.496877 1.393125 0.000000 6 C 1.393072 2.496809 2.891845 2.394544 1.397288 7 H 3.260523 2.169939 1.126089 2.120703 2.985719 8 H 2.120480 1.126117 2.169905 3.260061 3.473647 9 H 2.151802 1.122435 2.178324 3.293042 3.834292 10 H 1.102361 2.211422 3.512089 3.805897 3.394307 11 H 3.806140 3.512264 2.211460 1.102393 2.165620 12 H 3.395570 3.987825 3.476041 2.172337 1.100638 13 H 2.172361 3.476057 3.988090 3.395552 2.171890 14 H 3.292513 2.178252 1.122443 2.151804 3.391577 15 C 2.831947 3.897044 4.318838 3.768157 3.398599 16 O 3.716913 4.678358 4.677819 3.715951 3.313272 17 C 3.769464 4.319938 3.896823 2.830860 2.892056 18 C 2.916121 3.096652 2.727195 2.161178 2.705537 19 C 2.163487 2.728346 3.095508 2.914525 3.048035 20 H 3.617800 3.350050 2.665726 2.398612 3.377089 21 H 2.399340 2.665229 3.347273 3.615166 3.894797 22 O 3.374649 4.625021 5.305266 4.840559 4.270141 23 O 4.841817 5.306491 4.625249 3.374150 3.468386 6 7 8 9 10 6 C 0.000000 7 H 3.474644 0.000000 8 H 2.985211 2.259155 0.000000 9 H 3.391669 2.900338 1.800906 0.000000 10 H 2.165823 4.218399 2.598011 2.495725 0.000000 11 H 3.394278 2.597234 4.217686 4.174021 4.888662 12 H 2.171917 3.825065 4.504719 4.932208 4.306707 13 H 1.100647 4.505954 3.824748 4.310886 2.506528 14 H 3.834014 1.800899 2.900770 2.288452 4.172913 15 C 2.892691 5.350780 4.846392 4.043695 2.960150 16 O 3.313445 5.653926 5.654270 4.983187 4.114095 17 C 3.398625 4.845822 5.351346 4.645053 4.461671 18 C 3.048175 3.795173 4.194583 3.261457 3.667186 19 C 2.706626 4.193792 3.796721 2.722118 2.561829 20 H 3.896005 3.666391 4.421551 3.342058 4.404202 21 H 3.376953 4.419080 3.666821 2.231763 2.490062 22 O 3.468832 6.293281 5.438870 4.723680 3.114669 23 O 4.270146 5.438501 6.293728 5.699907 5.604192 11 12 13 14 15 11 H 0.000000 12 H 2.506051 0.000000 13 H 4.306535 2.508968 0.000000 14 H 2.496415 4.310823 4.931892 0.000000 15 C 4.460905 3.901944 3.083604 4.642486 0.000000 16 O 4.113712 3.457331 3.457376 4.981690 1.409003 17 C 2.959551 3.082560 3.901620 4.043009 2.279229 18 C 2.559990 3.375208 3.864047 2.720186 2.329817 19 C 3.665996 3.863931 3.376547 3.258643 1.489082 20 H 2.489251 4.053812 4.817589 2.231454 3.348492 21 H 4.402157 4.816621 4.054285 3.337556 2.250435 22 O 5.603452 4.705701 3.317661 5.697097 1.220579 23 O 3.114597 3.316576 4.705177 4.723854 3.407103 16 17 18 19 20 16 O 0.000000 17 C 1.408903 0.000000 18 C 2.360204 1.489315 0.000000 19 C 2.360082 2.329790 1.408491 0.000000 20 H 3.343598 2.250425 1.092973 2.234754 0.000000 21 H 3.343916 3.348907 2.234967 1.092886 2.697999 22 O 2.234834 3.406964 3.538371 2.503411 4.535267 23 O 2.234934 1.220617 2.503543 3.538354 2.931424 21 22 23 21 H 0.000000 22 O 2.931528 0.000000 23 O 4.535694 4.439229 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 -1.304730 1.357007 0.297622 2 6 0 -2.402447 0.760832 -0.515414 3 6 0 -2.401206 -0.762061 -0.516497 4 6 0 -1.302793 -1.357547 0.296275 5 6 0 -0.845908 -0.699120 1.435805 6 6 0 -0.846538 0.698167 1.436323 7 1 0 -3.375737 -1.131324 -0.089870 8 1 0 -3.377309 1.127828 -0.087512 9 1 0 -2.353688 1.144455 -1.569129 10 1 0 -1.154944 2.444055 0.192317 11 1 0 -1.152693 -2.444606 0.191186 12 1 0 -0.348599 -1.255062 2.245136 13 1 0 -0.349490 1.253907 2.245966 14 1 0 -2.351033 -1.143995 -1.570768 15 6 0 1.466555 1.140115 -0.243540 16 8 0 2.155069 0.000920 0.218490 17 6 0 1.467664 -1.139113 -0.242819 18 6 0 0.277451 -0.704508 -1.025489 19 6 0 0.277086 0.703983 -1.026046 20 1 0 -0.141152 -1.349475 -1.802264 21 1 0 -0.143506 1.348523 -1.801978 22 8 0 1.948739 2.220351 0.057130 23 8 0 1.950860 -2.218876 0.058078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578407 0.8579853 0.6508653 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44112 -1.36645 -1.22985 Alpha occ. eigenvalues -- -1.19322 -1.18303 -0.97001 -0.89295 -0.87035 Alpha occ. eigenvalues -- -0.83219 -0.81048 -0.68080 -0.66069 -0.64852 Alpha occ. eigenvalues -- -0.64366 -0.62921 -0.60028 -0.58562 -0.57164 Alpha occ. eigenvalues -- -0.55236 -0.54616 -0.54052 -0.52975 -0.52508 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45833 -0.45296 -0.44568 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36841 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06915 0.09392 0.10660 0.11413 0.11628 Alpha virt. eigenvalues -- 0.11752 0.12816 0.13412 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14321 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15825 0.16196 0.17501 0.18342 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083230 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140083 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140014 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083499 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150244 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150481 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.900625 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900603 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.909877 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861256 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861310 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847289 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847273 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909923 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678814 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.258651 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678947 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206466 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.207391 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826768 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826711 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265283 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265263 Mulliken charges: 1 1 C -0.083230 2 C -0.140083 3 C -0.140014 4 C -0.083499 5 C -0.150244 6 C -0.150481 7 H 0.099375 8 H 0.099397 9 H 0.090123 10 H 0.138744 11 H 0.138690 12 H 0.152711 13 H 0.152727 14 H 0.090077 15 C 0.321186 16 O -0.258651 17 C 0.321053 18 C -0.206466 19 C -0.207391 20 H 0.173232 21 H 0.173289 22 O -0.265283 23 O -0.265263 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055514 2 C 0.049438 3 C 0.049438 4 C 0.055191 5 C 0.002467 6 C 0.002246 15 C 0.321186 16 O -0.258651 17 C 0.321053 18 C -0.033233 19 C -0.034102 22 O -0.265283 23 O -0.265263 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8586 Y= -0.0032 Z= -1.9268 Tot= 6.1673 N-N= 4.686150333159D+02 E-N=-8.394336798559D+02 KE=-4.711686107188D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RAM1|ZDO|C10H10O3|PEW11|20-Mar-2014 |0||# opt=qst2 freq am1 geom=connectivity||Title Card Required||0,1|C, -4.5883871208,-0.5152559331,-1.4558318853|C,-3.2853893145,-1.224571056 3,-1.5990254618|C,-2.0824652201,-0.3703119511,-1.2216380892|C,-2.44429 84782,1.0073528702,-0.7825141637|C,-3.6465072877,1.2307919372,-0.11500 60114|C,-4.7502445689,0.4473057421,-0.4618873964|H,-1.5334166919,-0.86 2990184,-0.3708205641|H,-3.3183428098,-2.1298856009,-0.9301010281|H,-3 .168626565,-1.6083602571,-2.6473254339|H,-5.4700137391,-1.0247811418,- 1.8781086729|H,-1.6086982167,1.7165573506,-0.6638940616|H,-3.769112194 4,2.1021287653,0.5461623763|H,-5.7510471148,0.69547552,-0.0768813698|H ,-1.3613433092,-0.3240329293,-2.0805436989|C,-5.4305322096,1.728495183 4,-2.9645710699|O,-5.0324038694,3.0119362735,-2.5408233259|C,-3.630830 7835,3.0068769123,-2.3973872156|C,-3.1134387962,1.6514797969,-2.733934 981|C,-4.2256936499,0.861715598,-3.0846599471|H,-2.0910332077,1.522899 6466,-3.0982765037|H,-4.2214113524,0.0090243369,-3.7682530905|O,-6.625 6943286,1.570289001,-3.1552847058|O,-3.1202264017,4.0600579497,-2.0509 772795||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515046|RMSD=5.199e-0 09|RMSF=3.447e-005|Dipole=1.3502851,-2.0029045,0.2293605|PG=C01 [X(C10 H10O3)]||@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 22:35:16 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.5883871208,-0.5152559331,-1.4558318853 C,0,-3.2853893145,-1.2245710563,-1.5990254618 C,0,-2.0824652201,-0.3703119511,-1.2216380892 C,0,-2.4442984782,1.0073528702,-0.7825141637 C,0,-3.6465072877,1.2307919372,-0.1150060114 C,0,-4.7502445689,0.4473057421,-0.4618873964 H,0,-1.5334166919,-0.862990184,-0.3708205641 H,0,-3.3183428098,-2.1298856009,-0.9301010281 H,0,-3.168626565,-1.6083602571,-2.6473254339 H,0,-5.4700137391,-1.0247811418,-1.8781086729 H,0,-1.6086982167,1.7165573506,-0.6638940616 H,0,-3.7691121944,2.1021287653,0.5461623763 H,0,-5.7510471148,0.69547552,-0.0768813698 H,0,-1.3613433092,-0.3240329293,-2.0805436989 C,0,-5.4305322096,1.7284951834,-2.9645710699 O,0,-5.0324038694,3.0119362735,-2.5408233259 C,0,-3.6308307835,3.0068769123,-2.3973872156 C,0,-3.1134387962,1.6514797969,-2.733934981 C,0,-4.2256936499,0.861715598,-3.0846599471 H,0,-2.0910332077,1.5228996466,-3.0982765037 H,0,-4.2214113524,0.0090243369,-3.7682530905 O,0,-6.6256943286,1.570289001,-3.1552847058 O,0,-3.1202264017,4.0600579497,-2.0509772795 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4904 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1024 calculate D2E/DX2 analytically ! ! R4 R(1,19) 2.1635 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5229 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1261 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.1224 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4905 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1261 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.1224 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3931 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.1024 calculate D2E/DX2 analytically ! ! R13 R(4,18) 2.1612 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3973 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.1006 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.1006 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.409 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4891 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.2206 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4089 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4893 calculate D2E/DX2 analytically ! ! R22 R(17,23) 1.2206 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.4085 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.093 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9311 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 116.2574 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 94.8188 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 119.9844 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 96.7118 calculate D2E/DX2 analytically ! ! A6 A(10,1,19) 98.0394 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.5647 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 107.4541 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 110.0839 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.079 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 109.9423 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 106.4356 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.5608 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 109.0832 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 109.9363 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 107.4666 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 110.0772 calculate D2E/DX2 analytically ! ! A18 A(7,3,14) 106.4364 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 119.9263 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 116.2514 calculate D2E/DX2 analytically ! ! A21 A(3,4,18) 94.8542 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 119.9585 calculate D2E/DX2 analytically ! ! A23 A(5,4,18) 96.7565 calculate D2E/DX2 analytically ! ! A24 A(11,4,18) 98.0539 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 118.215 calculate D2E/DX2 analytically ! ! A26 A(4,5,12) 120.7258 calculate D2E/DX2 analytically ! ! A27 A(6,5,12) 120.334 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.2152 calculate D2E/DX2 analytically ! ! A29 A(1,6,13) 120.732 calculate D2E/DX2 analytically ! ! A30 A(5,6,13) 120.3307 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 109.0169 calculate D2E/DX2 analytically ! ! A32 A(16,15,22) 116.2144 calculate D2E/DX2 analytically ! ! A33 A(19,15,22) 134.7664 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 107.9651 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 109.0175 calculate D2E/DX2 analytically ! ! A36 A(16,17,23) 116.2274 calculate D2E/DX2 analytically ! ! A37 A(18,17,23) 134.7528 calculate D2E/DX2 analytically ! ! A38 A(4,18,17) 100.0649 calculate D2E/DX2 analytically ! ! A39 A(4,18,19) 107.591 calculate D2E/DX2 analytically ! ! A40 A(4,18,20) 88.6422 calculate D2E/DX2 analytically ! ! A41 A(17,18,19) 106.9915 calculate D2E/DX2 analytically ! ! A42 A(17,18,20) 120.4885 calculate D2E/DX2 analytically ! ! A43 A(19,18,20) 126.1373 calculate D2E/DX2 analytically ! ! A44 A(1,19,15) 100.0273 calculate D2E/DX2 analytically ! ! A45 A(1,19,18) 107.5649 calculate D2E/DX2 analytically ! ! A46 A(1,19,21) 88.5672 calculate D2E/DX2 analytically ! ! A47 A(15,19,18) 107.006 calculate D2E/DX2 analytically ! ! A48 A(15,19,21) 120.5155 calculate D2E/DX2 analytically ! ! A49 A(18,19,21) 126.167 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -32.2106 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 88.517 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -155.9673 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 169.8102 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -69.4622 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) 46.0535 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) 68.3851 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,8) -170.8873 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,9) -55.3716 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 33.64 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,13) -156.0642 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,5) -169.2033 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,13) 1.0925 calculate D2E/DX2 analytically ! ! D14 D(19,1,6,5) -65.878 calculate D2E/DX2 analytically ! ! D15 D(19,1,6,13) 104.4178 calculate D2E/DX2 analytically ! ! D16 D(2,1,19,15) -174.9909 calculate D2E/DX2 analytically ! ! D17 D(2,1,19,18) -63.4291 calculate D2E/DX2 analytically ! ! D18 D(2,1,19,21) 64.2528 calculate D2E/DX2 analytically ! ! D19 D(6,1,19,15) -54.0534 calculate D2E/DX2 analytically ! ! D20 D(6,1,19,18) 57.5084 calculate D2E/DX2 analytically ! ! D21 D(6,1,19,21) -174.8097 calculate D2E/DX2 analytically ! ! D22 D(10,1,19,15) 67.6034 calculate D2E/DX2 analytically ! ! D23 D(10,1,19,18) 179.1652 calculate D2E/DX2 analytically ! ! D24 D(10,1,19,21) -53.1529 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0266 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) 119.8514 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,14) -123.791 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,4) -119.782 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,7) 0.0428 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,14) 116.4004 calculate D2E/DX2 analytically ! ! D31 D(9,2,3,4) 123.8604 calculate D2E/DX2 analytically ! ! D32 D(9,2,3,7) -116.3148 calculate D2E/DX2 analytically ! ! D33 D(9,2,3,14) 0.0428 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 32.1832 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,11) -169.944 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,18) -68.4853 calculate D2E/DX2 analytically ! ! D37 D(7,3,4,5) -88.556 calculate D2E/DX2 analytically ! ! D38 D(7,3,4,11) 69.3169 calculate D2E/DX2 analytically ! ! D39 D(7,3,4,18) 170.7756 calculate D2E/DX2 analytically ! ! D40 D(14,3,4,5) 155.924 calculate D2E/DX2 analytically ! ! D41 D(14,3,4,11) -46.2031 calculate D2E/DX2 analytically ! ! D42 D(14,3,4,18) 55.2556 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -33.6798 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,12) 156.0447 calculate D2E/DX2 analytically ! ! D45 D(11,4,5,6) 169.2692 calculate D2E/DX2 analytically ! ! D46 D(11,4,5,12) -1.0063 calculate D2E/DX2 analytically ! ! D47 D(18,4,5,6) 65.9057 calculate D2E/DX2 analytically ! ! D48 D(18,4,5,12) -104.3698 calculate D2E/DX2 analytically ! ! D49 D(3,4,18,17) 174.9561 calculate D2E/DX2 analytically ! ! D50 D(3,4,18,19) 63.3864 calculate D2E/DX2 analytically ! ! D51 D(3,4,18,20) -64.2979 calculate D2E/DX2 analytically ! ! D52 D(5,4,18,17) 54.0091 calculate D2E/DX2 analytically ! ! D53 D(5,4,18,19) -57.5606 calculate D2E/DX2 analytically ! ! D54 D(5,4,18,20) 174.7551 calculate D2E/DX2 analytically ! ! D55 D(11,4,18,17) -67.6348 calculate D2E/DX2 analytically ! ! D56 D(11,4,18,19) -179.2044 calculate D2E/DX2 analytically ! ! D57 D(11,4,18,20) 53.1112 calculate D2E/DX2 analytically ! ! D58 D(4,5,6,1) 0.0368 calculate D2E/DX2 analytically ! ! D59 D(4,5,6,13) -170.2994 calculate D2E/DX2 analytically ! ! D60 D(12,5,6,1) 170.3518 calculate D2E/DX2 analytically ! ! D61 D(12,5,6,13) 0.0156 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,17) 0.5312 calculate D2E/DX2 analytically ! ! D63 D(22,15,16,17) -179.0042 calculate D2E/DX2 analytically ! ! D64 D(16,15,19,1) 111.6819 calculate D2E/DX2 analytically ! ! D65 D(16,15,19,18) -0.3152 calculate D2E/DX2 analytically ! ! D66 D(16,15,19,21) -154.0316 calculate D2E/DX2 analytically ! ! D67 D(22,15,19,1) -68.9052 calculate D2E/DX2 analytically ! ! D68 D(22,15,19,18) 179.0977 calculate D2E/DX2 analytically ! ! D69 D(22,15,19,21) 25.3813 calculate D2E/DX2 analytically ! ! D70 D(15,16,17,18) -0.5421 calculate D2E/DX2 analytically ! ! D71 D(15,16,17,23) 178.9853 calculate D2E/DX2 analytically ! ! D72 D(16,17,18,4) -111.6914 calculate D2E/DX2 analytically ! ! D73 D(16,17,18,19) 0.3448 calculate D2E/DX2 analytically ! ! D74 D(16,17,18,20) 153.9168 calculate D2E/DX2 analytically ! ! D75 D(23,17,18,4) 68.9055 calculate D2E/DX2 analytically ! ! D76 D(23,17,18,19) -179.0583 calculate D2E/DX2 analytically ! ! D77 D(23,17,18,20) -25.4863 calculate D2E/DX2 analytically ! ! D78 D(4,18,19,1) 0.0296 calculate D2E/DX2 analytically ! ! D79 D(4,18,19,15) 106.7558 calculate D2E/DX2 analytically ! ! D80 D(4,18,19,21) -101.4435 calculate D2E/DX2 analytically ! ! D81 D(17,18,19,1) -106.7436 calculate D2E/DX2 analytically ! ! D82 D(17,18,19,15) -0.0175 calculate D2E/DX2 analytically ! ! D83 D(17,18,19,21) 151.7833 calculate D2E/DX2 analytically ! ! D84 D(20,18,19,1) 101.6093 calculate D2E/DX2 analytically ! ! D85 D(20,18,19,15) -151.6645 calculate D2E/DX2 analytically ! ! D86 D(20,18,19,21) 0.1362 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 -4.588387 -0.515256 -1.455832 2 6 0 -3.285389 -1.224571 -1.599025 3 6 0 -2.082465 -0.370312 -1.221638 4 6 0 -2.444298 1.007353 -0.782514 5 6 0 -3.646507 1.230792 -0.115006 6 6 0 -4.750245 0.447306 -0.461887 7 1 0 -1.533417 -0.862990 -0.370821 8 1 0 -3.318343 -2.129886 -0.930101 9 1 0 -3.168627 -1.608360 -2.647325 10 1 0 -5.470014 -1.024781 -1.878109 11 1 0 -1.608698 1.716557 -0.663894 12 1 0 -3.769112 2.102129 0.546162 13 1 0 -5.751047 0.695476 -0.076881 14 1 0 -1.361343 -0.324033 -2.080544 15 6 0 -5.430532 1.728495 -2.964571 16 8 0 -5.032404 3.011936 -2.540823 17 6 0 -3.630831 3.006877 -2.397387 18 6 0 -3.113439 1.651480 -2.733935 19 6 0 -4.225694 0.861716 -3.084660 20 1 0 -2.091033 1.522900 -3.098277 21 1 0 -4.221411 0.009024 -3.768253 22 8 0 -6.625694 1.570289 -3.155285 23 8 0 -3.120226 4.060058 -2.050977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490448 0.000000 3 C 2.521012 1.522894 0.000000 4 C 2.714555 2.521033 1.490541 0.000000 5 C 2.394501 2.891631 2.496877 1.393125 0.000000 6 C 1.393072 2.496809 2.891845 2.394544 1.397288 7 H 3.260523 2.169939 1.126089 2.120703 2.985719 8 H 2.120480 1.126117 2.169905 3.260061 3.473647 9 H 2.151802 1.122435 2.178324 3.293042 3.834292 10 H 1.102361 2.211422 3.512089 3.805897 3.394307 11 H 3.806140 3.512264 2.211460 1.102393 2.165620 12 H 3.395570 3.987825 3.476041 2.172337 1.100638 13 H 2.172361 3.476057 3.988090 3.395552 2.171890 14 H 3.292513 2.178252 1.122443 2.151804 3.391577 15 C 2.831947 3.897044 4.318838 3.768157 3.398599 16 O 3.716913 4.678358 4.677819 3.715951 3.313272 17 C 3.769464 4.319938 3.896823 2.830860 2.892056 18 C 2.916121 3.096652 2.727195 2.161178 2.705537 19 C 2.163487 2.728346 3.095508 2.914525 3.048035 20 H 3.617800 3.350050 2.665726 2.398612 3.377089 21 H 2.399340 2.665229 3.347273 3.615166 3.894797 22 O 3.374649 4.625021 5.305266 4.840559 4.270141 23 O 4.841817 5.306491 4.625249 3.374150 3.468386 6 7 8 9 10 6 C 0.000000 7 H 3.474644 0.000000 8 H 2.985211 2.259155 0.000000 9 H 3.391669 2.900338 1.800906 0.000000 10 H 2.165823 4.218399 2.598011 2.495725 0.000000 11 H 3.394278 2.597234 4.217686 4.174021 4.888662 12 H 2.171917 3.825065 4.504719 4.932208 4.306707 13 H 1.100647 4.505954 3.824748 4.310886 2.506528 14 H 3.834014 1.800899 2.900770 2.288452 4.172913 15 C 2.892691 5.350780 4.846392 4.043695 2.960150 16 O 3.313445 5.653926 5.654270 4.983187 4.114095 17 C 3.398625 4.845822 5.351346 4.645053 4.461671 18 C 3.048175 3.795173 4.194583 3.261457 3.667186 19 C 2.706626 4.193792 3.796721 2.722118 2.561829 20 H 3.896005 3.666391 4.421551 3.342058 4.404202 21 H 3.376953 4.419080 3.666821 2.231763 2.490062 22 O 3.468832 6.293281 5.438870 4.723680 3.114669 23 O 4.270146 5.438501 6.293728 5.699907 5.604192 11 12 13 14 15 11 H 0.000000 12 H 2.506051 0.000000 13 H 4.306535 2.508968 0.000000 14 H 2.496415 4.310823 4.931892 0.000000 15 C 4.460905 3.901944 3.083604 4.642486 0.000000 16 O 4.113712 3.457331 3.457376 4.981690 1.409003 17 C 2.959551 3.082560 3.901620 4.043009 2.279229 18 C 2.559990 3.375208 3.864047 2.720186 2.329817 19 C 3.665996 3.863931 3.376547 3.258643 1.489082 20 H 2.489251 4.053812 4.817589 2.231454 3.348492 21 H 4.402157 4.816621 4.054285 3.337556 2.250435 22 O 5.603452 4.705701 3.317661 5.697097 1.220579 23 O 3.114597 3.316576 4.705177 4.723854 3.407103 16 17 18 19 20 16 O 0.000000 17 C 1.408903 0.000000 18 C 2.360204 1.489315 0.000000 19 C 2.360082 2.329790 1.408491 0.000000 20 H 3.343598 2.250425 1.092973 2.234754 0.000000 21 H 3.343916 3.348907 2.234967 1.092886 2.697999 22 O 2.234834 3.406964 3.538371 2.503411 4.535267 23 O 2.234934 1.220617 2.503543 3.538354 2.931424 21 22 23 21 H 0.000000 22 O 2.931528 0.000000 23 O 4.535694 4.439229 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 -1.304730 1.357007 0.297622 2 6 0 -2.402447 0.760832 -0.515414 3 6 0 -2.401206 -0.762061 -0.516497 4 6 0 -1.302793 -1.357547 0.296275 5 6 0 -0.845908 -0.699120 1.435805 6 6 0 -0.846538 0.698167 1.436323 7 1 0 -3.375737 -1.131324 -0.089870 8 1 0 -3.377309 1.127828 -0.087512 9 1 0 -2.353688 1.144455 -1.569129 10 1 0 -1.154944 2.444055 0.192317 11 1 0 -1.152693 -2.444606 0.191186 12 1 0 -0.348599 -1.255062 2.245136 13 1 0 -0.349490 1.253907 2.245966 14 1 0 -2.351033 -1.143995 -1.570768 15 6 0 1.466555 1.140115 -0.243540 16 8 0 2.155069 0.000920 0.218490 17 6 0 1.467664 -1.139113 -0.242819 18 6 0 0.277451 -0.704508 -1.025489 19 6 0 0.277086 0.703983 -1.026046 20 1 0 -0.141152 -1.349475 -1.802264 21 1 0 -0.143506 1.348523 -1.801978 22 8 0 1.948739 2.220351 0.057130 23 8 0 1.950860 -2.218876 0.058078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578407 0.8579853 0.6508653 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6150333159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Endo\endo_TS_OPTFREQ_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515045698064E-01 A.U. after 2 cycles NFock= 1 Conv=0.92D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.71D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.95D-08 Max=7.48D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.02D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.30D-09 Max=6.57D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44112 -1.36645 -1.22985 Alpha occ. eigenvalues -- -1.19322 -1.18303 -0.97001 -0.89295 -0.87035 Alpha occ. eigenvalues -- -0.83219 -0.81048 -0.68080 -0.66069 -0.64852 Alpha occ. eigenvalues -- -0.64366 -0.62921 -0.60028 -0.58562 -0.57164 Alpha occ. eigenvalues -- -0.55236 -0.54616 -0.54052 -0.52975 -0.52508 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45833 -0.45296 -0.44568 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36841 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06915 0.09392 0.10660 0.11413 0.11628 Alpha virt. eigenvalues -- 0.11752 0.12816 0.13412 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14321 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15825 0.16196 0.17501 0.18342 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083230 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140083 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140014 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083499 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150244 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150481 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.900625 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900603 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.909877 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861256 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861310 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847289 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847273 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909923 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678814 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.258651 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678947 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206466 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.207391 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826768 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826711 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265283 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265263 Mulliken charges: 1 1 C -0.083230 2 C -0.140083 3 C -0.140014 4 C -0.083499 5 C -0.150244 6 C -0.150481 7 H 0.099375 8 H 0.099397 9 H 0.090123 10 H 0.138744 11 H 0.138690 12 H 0.152711 13 H 0.152727 14 H 0.090077 15 C 0.321186 16 O -0.258651 17 C 0.321053 18 C -0.206466 19 C -0.207391 20 H 0.173232 21 H 0.173289 22 O -0.265283 23 O -0.265263 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055514 2 C 0.049438 3 C 0.049438 4 C 0.055191 5 C 0.002467 6 C 0.002246 15 C 0.321186 16 O -0.258651 17 C 0.321053 18 C -0.033233 19 C -0.034102 22 O -0.265283 23 O -0.265263 APT charges: 1 1 C -0.065196 2 C -0.042210 3 C -0.041719 4 C -0.067481 5 C -0.188367 6 C -0.189742 7 H 0.050493 8 H 0.050552 9 H 0.036139 10 H 0.098081 11 H 0.098253 12 H 0.147438 13 H 0.147436 14 H 0.036038 15 C 1.115562 16 O -0.809783 17 C 1.114641 18 C -0.149321 19 C -0.152214 20 H 0.116653 21 H 0.116878 22 O -0.711159 23 O -0.710973 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.032886 2 C 0.044481 3 C 0.044812 4 C 0.030772 5 C -0.040929 6 C -0.042306 15 C 1.115562 16 O -0.809783 17 C 1.114641 18 C -0.032668 19 C -0.035337 22 O -0.711159 23 O -0.710973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8586 Y= -0.0032 Z= -1.9268 Tot= 6.1673 N-N= 4.686150333159D+02 E-N=-8.394336798599D+02 KE=-4.711686107149D+01 Exact polarizability: 98.608 -0.018 121.603 -0.849 -0.013 82.616 Approx polarizability: 66.340 -0.019 116.035 -0.815 -0.023 72.210 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.4542 -2.4558 -0.3164 -0.0104 0.2457 1.5159 Low frequencies --- 2.9300 62.4553 111.7347 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5174601 23.5546931 8.9818263 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.4542 62.4553 111.7347 Red. masses -- 6.7005 4.3287 6.8019 Frc consts -- 2.5675 0.0099 0.0500 IR Inten -- 71.5322 1.5315 3.4300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.06 2 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.01 0.07 3 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.01 0.07 4 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.12 0.00 -0.05 5 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.26 0.00 -0.10 6 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 7 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.08 0.01 0.17 8 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.01 0.18 9 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.07 0.01 0.06 10 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.13 0.00 -0.07 11 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.11 0.00 -0.06 12 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.37 0.00 -0.17 13 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.18 14 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.01 0.06 15 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 16 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 17 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.10 -0.01 0.01 18 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 -0.01 -0.17 19 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 -0.01 -0.17 20 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.02 -0.17 21 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.00 -0.18 22 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.22 0.00 0.16 23 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.19 -0.01 0.14 4 5 6 A A A Frequencies -- 113.6367 166.4536 187.9022 Red. masses -- 7.1830 15.5267 2.2252 Frc consts -- 0.0547 0.2535 0.0463 IR Inten -- 0.2389 0.9952 0.4194 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.07 -0.06 0.02 0.00 -0.01 -0.09 0.05 0.02 2 6 0.02 0.14 0.01 0.01 0.00 0.02 -0.13 -0.01 0.12 3 6 -0.02 0.14 -0.02 0.01 0.00 0.02 0.13 -0.01 -0.12 4 6 -0.12 0.07 0.07 0.02 0.00 0.00 0.09 0.05 -0.03 5 6 -0.09 0.08 0.04 0.05 0.00 -0.01 0.02 0.08 0.00 6 6 0.06 0.08 -0.03 0.05 0.00 -0.01 -0.02 0.08 0.00 7 1 -0.08 0.16 -0.12 0.01 0.00 0.04 0.11 -0.24 -0.37 8 1 0.07 0.16 0.11 0.01 0.00 0.04 -0.11 -0.24 0.37 9 1 -0.06 0.16 0.02 -0.01 0.00 0.02 -0.38 0.17 0.18 10 1 0.23 0.05 -0.12 0.01 0.00 -0.01 -0.11 0.05 -0.03 11 1 -0.24 0.05 0.13 0.01 0.00 -0.01 0.11 0.05 0.03 12 1 -0.17 0.07 0.09 0.07 0.00 -0.03 0.00 0.09 0.02 13 1 0.13 0.07 -0.07 0.07 0.00 -0.03 0.00 0.09 -0.02 14 1 0.06 0.16 -0.03 -0.01 0.00 0.02 0.38 0.17 -0.18 15 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 -0.01 -0.03 0.00 16 8 0.01 -0.01 -0.01 -0.44 0.00 0.64 0.00 -0.03 0.00 17 6 0.12 -0.08 -0.02 -0.07 0.00 0.08 0.01 -0.03 0.00 18 6 0.02 -0.18 0.06 0.00 0.00 -0.02 0.01 -0.02 0.00 19 6 -0.02 -0.18 -0.04 0.00 0.00 -0.02 -0.01 -0.02 0.00 20 1 0.02 -0.26 0.13 0.04 0.00 -0.04 0.06 -0.02 -0.04 21 1 -0.02 -0.26 -0.11 0.04 0.00 -0.04 -0.06 -0.02 0.04 22 8 -0.31 -0.02 0.15 0.21 -0.01 -0.36 0.01 -0.04 -0.01 23 8 0.33 -0.02 -0.16 0.21 0.01 -0.36 -0.01 -0.04 0.01 7 8 9 A A A Frequencies -- 221.8806 241.4364 340.3767 Red. masses -- 4.0728 3.2231 3.0433 Frc consts -- 0.1181 0.1107 0.2077 IR Inten -- 4.7033 0.6186 0.4208 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 2 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 3 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 4 6 0.10 0.00 0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 5 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 6 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 7 1 0.15 0.01 -0.22 -0.08 -0.13 -0.35 0.03 0.00 0.34 8 1 0.15 -0.01 -0.21 0.09 -0.13 0.35 0.03 0.00 0.33 9 1 0.36 0.00 -0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 10 1 0.13 0.00 0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 11 1 0.14 0.01 0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 12 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 -0.01 0.14 13 1 -0.24 0.00 0.26 0.23 0.00 -0.17 -0.31 0.00 0.15 14 1 0.36 0.00 -0.06 0.28 0.01 -0.08 -0.28 -0.01 0.11 15 6 -0.05 0.00 -0.05 0.03 0.05 0.02 0.04 0.00 -0.06 16 8 -0.07 0.00 -0.02 0.00 0.03 0.00 -0.03 0.00 0.03 17 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 18 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 19 6 -0.02 0.00 -0.07 0.00 0.07 0.01 0.09 0.00 -0.14 20 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 21 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 22 8 -0.10 0.02 -0.05 0.05 0.03 0.04 0.03 -0.02 0.04 23 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 0.03 0.02 0.04 10 11 12 A A A Frequencies -- 392.3419 447.5455 492.4430 Red. masses -- 10.8412 7.7071 2.1133 Frc consts -- 0.9832 0.9095 0.3019 IR Inten -- 18.4946 0.2237 0.3129 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.06 -0.06 0.00 0.07 0.09 -0.03 -0.06 2 6 -0.05 0.00 0.05 0.00 -0.04 0.03 0.01 0.01 0.01 3 6 -0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 0.01 -0.01 4 6 0.03 0.01 -0.06 0.06 0.00 -0.07 -0.09 -0.03 0.06 5 6 -0.04 0.00 -0.03 -0.03 -0.02 0.00 0.17 0.01 -0.08 6 6 -0.04 0.00 -0.03 0.03 -0.02 0.00 -0.17 0.01 0.08 7 1 0.01 0.00 0.18 0.02 -0.08 -0.01 -0.09 0.01 -0.19 8 1 0.01 0.00 0.18 -0.02 -0.08 0.01 0.09 0.01 0.19 9 1 -0.17 0.00 0.05 0.03 -0.01 0.04 -0.14 0.04 0.02 10 1 0.10 -0.02 -0.12 -0.02 -0.02 0.02 0.13 -0.03 -0.06 11 1 0.10 0.02 -0.12 0.02 -0.02 -0.02 -0.13 -0.03 0.06 12 1 -0.07 0.00 -0.01 -0.10 -0.06 0.02 0.53 0.06 -0.26 13 1 -0.07 0.00 0.00 0.11 -0.06 -0.02 -0.53 0.06 0.26 14 1 -0.17 -0.01 0.05 -0.03 -0.01 -0.04 0.14 0.04 -0.02 15 6 0.14 -0.01 0.11 0.13 0.08 -0.29 0.00 0.01 -0.02 16 8 0.25 0.00 0.15 0.00 0.07 0.00 0.00 0.01 0.00 17 6 0.14 0.01 0.11 -0.13 0.08 0.29 0.00 0.01 0.02 18 6 0.17 0.02 0.10 -0.20 -0.02 0.32 0.00 -0.01 0.02 19 6 0.17 -0.02 0.10 0.20 -0.02 -0.32 0.00 -0.01 -0.02 20 1 0.20 -0.01 0.11 -0.08 -0.19 0.37 -0.03 -0.05 0.07 21 1 0.20 0.01 0.11 0.08 -0.18 -0.37 0.03 -0.05 -0.07 22 8 -0.32 0.28 -0.22 0.03 -0.01 0.16 0.01 0.00 0.02 23 8 -0.32 -0.28 -0.22 -0.03 -0.01 -0.16 -0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 549.7056 583.2302 600.5815 Red. masses -- 6.4142 5.5396 5.4340 Frc consts -- 1.1420 1.1102 1.1548 IR Inten -- 11.8623 0.8309 0.7994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.04 -0.09 -0.06 -0.12 0.05 0.31 -0.02 2 6 -0.06 0.09 -0.06 -0.18 0.20 -0.12 0.15 0.03 0.11 3 6 0.06 0.09 0.06 0.18 0.20 0.12 0.15 -0.03 0.11 4 6 0.04 -0.02 0.04 0.09 -0.06 0.12 0.05 -0.31 -0.02 5 6 0.01 -0.06 0.06 0.10 -0.18 0.17 -0.11 -0.02 -0.19 6 6 -0.01 -0.06 -0.06 -0.10 -0.18 -0.17 -0.11 0.02 -0.19 7 1 0.08 0.10 0.12 0.19 0.14 0.08 0.16 0.13 0.28 8 1 -0.08 0.10 -0.12 -0.19 0.14 -0.09 0.16 -0.13 0.28 9 1 -0.05 0.05 -0.07 -0.28 0.17 -0.12 -0.11 -0.03 0.08 10 1 0.03 -0.02 0.02 0.06 -0.06 0.06 0.07 0.30 0.00 11 1 -0.03 -0.02 -0.02 -0.06 -0.06 -0.06 0.07 -0.30 0.00 12 1 -0.05 -0.02 0.12 0.09 -0.04 0.26 -0.15 0.19 0.00 13 1 0.05 -0.02 -0.12 -0.09 -0.04 -0.26 -0.15 -0.19 -0.01 14 1 0.04 0.05 0.07 0.28 0.17 0.12 -0.11 0.03 0.08 15 6 -0.23 0.13 -0.04 0.09 -0.04 0.00 -0.07 0.00 0.08 16 8 0.00 0.20 0.00 0.00 -0.06 0.00 0.01 0.00 -0.06 17 6 0.23 0.13 0.04 -0.09 -0.04 0.00 -0.07 0.00 0.08 18 6 0.19 -0.13 0.01 -0.06 0.05 0.02 -0.04 0.01 0.05 19 6 -0.19 -0.13 -0.01 0.06 0.05 -0.02 -0.04 -0.01 0.05 20 1 0.32 -0.33 0.11 -0.12 0.09 0.01 -0.06 0.00 0.06 21 1 -0.32 -0.33 -0.11 0.12 0.09 -0.01 -0.06 0.00 0.06 22 8 0.19 -0.09 0.09 -0.05 0.03 -0.02 0.02 -0.01 -0.02 23 8 -0.19 -0.09 -0.09 0.05 0.03 0.02 0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 677.8882 698.3486 732.3917 Red. masses -- 7.2742 12.1307 5.9049 Frc consts -- 1.9695 3.4856 1.8661 IR Inten -- 6.6289 1.4044 5.9412 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 2 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 3 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 4 6 0.03 0.11 -0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 5 6 0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 6 6 0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 7 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 8 1 0.02 0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 9 1 -0.03 0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 10 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 11 1 0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 12 1 0.02 -0.06 0.00 0.01 -0.01 0.00 0.02 0.00 -0.01 13 1 0.02 0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 14 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 15 6 -0.26 -0.04 0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 16 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 17 6 -0.26 0.04 0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 18 6 0.05 0.03 -0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 19 6 0.05 -0.03 -0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 20 1 0.31 -0.09 -0.14 -0.01 0.25 -0.13 -0.40 -0.19 0.20 21 1 0.31 0.09 -0.15 -0.01 -0.25 -0.14 0.41 -0.19 -0.20 22 8 0.05 -0.06 -0.09 0.13 0.37 0.06 0.09 0.10 -0.03 23 8 0.05 0.06 -0.09 0.13 -0.37 0.06 -0.09 0.10 0.03 19 20 21 A A A Frequencies -- 773.3668 800.3110 801.8670 Red. masses -- 6.3596 1.2582 1.1390 Frc consts -- 2.2410 0.4748 0.4315 IR Inten -- 2.2848 0.5048 62.9846 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 2 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 3 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 4 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 5 6 0.00 -0.03 0.02 0.00 0.01 -0.02 -0.06 -0.01 0.01 6 6 0.00 -0.03 -0.02 0.00 -0.01 -0.02 -0.06 0.01 0.01 7 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.11 8 1 0.04 -0.01 0.06 -0.12 0.24 -0.34 -0.03 0.07 -0.11 9 1 -0.03 0.00 0.01 0.36 -0.26 -0.02 0.11 -0.07 -0.01 10 1 -0.13 0.05 0.12 -0.05 0.05 0.02 0.39 -0.08 -0.27 11 1 0.13 0.05 -0.12 -0.05 -0.05 0.02 0.39 0.08 -0.27 12 1 0.04 -0.03 -0.01 -0.10 0.02 0.06 0.41 0.06 -0.22 13 1 -0.04 -0.03 0.01 -0.10 -0.02 0.06 0.41 -0.06 -0.22 14 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.11 0.07 -0.01 15 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 16 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 17 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 18 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 19 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 20 1 -0.19 0.26 0.34 0.23 0.03 -0.18 -0.08 0.01 0.06 21 1 0.19 0.26 -0.34 0.23 -0.03 -0.18 -0.08 -0.01 0.06 22 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.7125 895.8939 974.0378 Red. masses -- 1.5250 1.1396 1.5969 Frc consts -- 0.6953 0.5389 0.8926 IR Inten -- 1.6654 15.7300 0.1933 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 2 6 0.07 -0.02 -0.01 0.02 0.00 -0.01 -0.07 0.03 0.00 3 6 -0.07 -0.02 0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 4 6 -0.02 0.08 0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 5 6 -0.01 -0.04 0.08 -0.05 0.01 0.03 -0.10 0.04 -0.03 6 6 0.01 -0.04 -0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 7 1 -0.15 -0.02 -0.20 0.01 0.11 0.09 0.12 0.03 0.14 8 1 0.15 -0.02 0.19 0.01 -0.11 0.09 -0.12 0.03 -0.14 9 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 0.09 0.08 0.02 10 1 -0.45 0.18 0.37 -0.20 0.06 0.19 -0.31 -0.01 0.14 11 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.15 12 1 0.18 -0.01 -0.01 0.35 0.05 -0.18 0.21 0.05 -0.21 13 1 -0.17 -0.01 0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 14 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 15 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 17 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 18 6 -0.01 -0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 19 6 0.01 -0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 20 1 0.02 -0.05 -0.01 0.35 0.09 -0.30 -0.30 -0.15 0.31 21 1 -0.01 -0.06 0.00 0.35 -0.09 -0.31 0.30 -0.16 -0.31 22 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.8208 982.9414 995.1666 Red. masses -- 1.3122 1.4262 1.8983 Frc consts -- 0.7438 0.8119 1.1076 IR Inten -- 1.7912 6.1691 0.0650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 0.12 0.00 2 6 -0.01 0.03 -0.03 -0.02 0.00 0.00 0.00 -0.04 0.08 3 6 -0.01 -0.03 -0.03 0.01 -0.01 -0.01 0.00 -0.04 -0.08 4 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 0.12 -0.01 5 6 0.06 0.00 0.00 -0.11 -0.02 0.07 0.04 -0.06 0.08 6 6 0.05 0.00 0.00 0.11 -0.02 -0.07 -0.04 -0.06 -0.08 7 1 -0.07 0.16 0.01 0.04 -0.01 0.06 0.12 -0.13 0.14 8 1 -0.07 -0.16 0.01 -0.05 -0.02 -0.06 -0.11 -0.13 -0.14 9 1 -0.05 0.18 0.03 0.02 -0.02 0.00 0.25 -0.06 0.08 10 1 0.38 -0.05 -0.23 0.21 -0.03 -0.15 0.26 0.06 -0.14 11 1 0.38 0.05 -0.23 -0.19 -0.03 0.14 -0.27 0.06 0.14 12 1 -0.20 -0.01 0.15 0.48 0.03 -0.26 0.10 -0.08 0.02 13 1 -0.17 0.00 0.14 -0.49 0.03 0.27 -0.10 -0.08 -0.02 14 1 -0.05 -0.18 0.03 -0.02 -0.04 0.01 -0.24 -0.06 -0.08 15 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 18 6 -0.01 0.00 0.02 -0.03 0.00 0.02 0.06 0.01 -0.04 19 6 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.06 0.01 0.04 20 1 0.24 0.18 -0.26 0.22 0.12 -0.22 -0.34 -0.15 0.32 21 1 0.25 -0.19 -0.27 -0.21 0.11 0.21 0.33 -0.15 -0.31 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.8236 1060.4118 1071.4425 Red. masses -- 2.1772 1.6527 1.9830 Frc consts -- 1.4381 1.0949 1.3412 IR Inten -- 1.7652 2.3327 7.1592 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.02 0.03 -0.05 -0.04 -0.04 -0.01 0.02 2 6 -0.10 0.14 -0.07 -0.01 0.00 0.12 0.03 0.00 -0.04 3 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.02 0.00 0.04 4 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 5 6 0.01 0.02 0.02 0.05 0.00 0.04 -0.02 0.00 0.00 6 6 0.01 -0.02 0.02 -0.05 0.01 -0.04 0.02 0.00 0.00 7 1 -0.07 -0.16 -0.07 0.11 0.08 0.20 -0.09 0.00 -0.15 8 1 -0.08 0.17 -0.09 -0.10 0.07 -0.19 0.09 0.00 0.15 9 1 -0.07 0.18 -0.04 0.40 0.13 0.16 -0.11 0.04 -0.02 10 1 0.25 0.09 0.45 -0.22 0.01 0.07 0.04 -0.03 -0.04 11 1 0.26 -0.09 0.45 0.21 0.01 -0.09 -0.04 -0.03 0.04 12 1 0.09 0.17 0.08 0.03 0.19 0.17 0.03 0.02 -0.02 13 1 0.08 -0.15 0.07 -0.03 0.20 -0.18 -0.03 0.02 0.02 14 1 -0.09 -0.17 -0.05 -0.40 0.13 -0.16 0.11 0.04 0.02 15 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 16 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 17 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 18 6 -0.03 -0.02 -0.05 -0.04 -0.02 0.01 -0.06 -0.03 -0.09 19 6 -0.03 0.01 -0.05 0.05 -0.02 0.00 0.06 -0.03 0.09 20 1 -0.05 -0.19 0.10 0.06 0.19 -0.23 -0.56 0.30 -0.08 21 1 -0.05 0.20 0.12 -0.05 0.18 0.22 0.56 0.30 0.08 22 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 23 8 0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0705 1099.5924 1099.7034 Red. masses -- 1.5890 2.3441 1.7850 Frc consts -- 1.1206 1.6699 1.2719 IR Inten -- 5.1727 7.8587 13.8868 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.01 -0.01 0.00 0.10 0.08 -0.03 2 6 -0.03 0.03 -0.02 0.03 -0.02 0.01 -0.10 -0.01 -0.01 3 6 -0.03 -0.03 -0.02 0.00 0.02 0.00 0.11 -0.01 0.02 4 6 0.03 0.00 0.00 0.01 -0.01 0.00 -0.10 0.08 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 7 1 0.05 -0.19 0.01 -0.04 0.05 -0.06 0.23 -0.18 0.22 8 1 0.05 0.19 0.01 0.02 -0.01 -0.01 -0.23 -0.18 -0.23 9 1 -0.06 -0.05 -0.05 0.00 0.00 0.01 -0.08 -0.25 -0.10 10 1 -0.03 0.03 0.16 -0.03 -0.02 -0.07 -0.05 0.11 0.15 11 1 -0.03 -0.03 0.16 -0.04 -0.01 -0.04 0.04 0.11 -0.16 12 1 0.02 0.03 0.01 0.02 0.03 0.02 -0.14 -0.34 -0.19 13 1 0.02 -0.03 0.01 -0.01 0.06 -0.03 0.14 -0.34 0.19 14 1 -0.06 0.05 -0.05 -0.02 0.06 -0.02 0.08 -0.25 0.10 15 6 -0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 -0.01 0.00 16 8 -0.03 0.00 -0.02 0.16 -0.01 0.10 0.01 0.06 0.01 17 6 -0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 -0.02 0.00 18 6 0.10 0.02 0.06 -0.12 0.01 -0.10 -0.05 -0.02 0.00 19 6 0.10 -0.03 0.06 -0.13 -0.01 -0.10 0.03 -0.02 -0.02 20 1 -0.28 0.55 -0.16 -0.42 0.40 -0.26 -0.02 0.16 -0.17 21 1 -0.27 -0.54 -0.16 -0.42 -0.44 -0.30 -0.05 0.08 0.11 22 8 -0.02 -0.05 -0.02 0.04 0.07 0.02 0.00 -0.01 0.00 23 8 -0.02 0.05 -0.02 0.04 -0.06 0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4892 1170.7378 1182.0371 Red. masses -- 1.2131 1.1503 1.2227 Frc consts -- 0.9709 0.9289 1.0065 IR Inten -- 1.6751 1.5538 0.7521 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 2 6 0.00 0.00 0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 3 6 0.00 0.00 0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 4 6 0.01 0.04 -0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 5 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 6 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 0.01 0.02 0.04 7 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 8 1 -0.22 -0.36 -0.16 0.16 0.50 0.07 -0.12 -0.14 -0.11 9 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 10 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 11 1 0.05 0.03 0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 12 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 13 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 14 1 0.26 -0.35 0.18 0.05 -0.41 0.09 0.00 -0.11 0.03 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 19 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 20 1 -0.12 0.06 0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 21 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5192 1204.1439 1208.9670 Red. masses -- 1.4132 1.1499 3.0626 Frc consts -- 1.2020 0.9823 2.6373 IR Inten -- 1.1223 33.2357 233.8441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.02 0.01 -0.01 0.02 -0.02 0.00 0.00 2 6 0.02 -0.04 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 3 6 0.02 0.04 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 4 6 -0.03 0.08 0.02 -0.01 -0.01 -0.02 0.02 0.00 0.00 5 6 -0.02 0.05 -0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 6 6 -0.02 -0.05 -0.07 0.01 0.02 0.00 0.00 -0.01 0.00 7 1 0.13 -0.12 0.13 0.01 0.01 0.00 -0.03 0.04 -0.01 8 1 0.13 0.12 0.13 -0.01 0.01 0.00 0.03 0.04 0.01 9 1 0.02 -0.08 -0.01 -0.06 -0.21 -0.06 0.02 0.13 0.04 10 1 0.14 -0.09 0.15 0.33 -0.01 0.46 -0.19 0.00 -0.31 11 1 0.14 0.09 0.15 -0.33 -0.01 -0.46 0.19 0.00 0.31 12 1 0.04 0.56 0.24 0.06 0.30 0.15 -0.02 -0.14 -0.08 13 1 0.04 -0.56 0.24 -0.06 0.30 -0.15 0.02 -0.14 0.08 14 1 0.02 0.08 -0.01 0.06 -0.21 0.06 -0.02 0.13 -0.04 15 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.12 -0.14 0.10 16 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 17 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.12 -0.14 -0.10 18 6 -0.02 0.01 0.00 0.01 0.01 0.00 0.01 0.05 0.02 19 6 -0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.05 -0.02 20 1 0.07 0.01 -0.04 0.04 -0.08 0.06 0.33 -0.33 0.16 21 1 0.07 0.00 -0.04 -0.04 -0.08 -0.06 -0.33 -0.33 -0.16 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.4756 1306.5806 1335.7031 Red. masses -- 1.1162 2.8487 1.3215 Frc consts -- 1.0120 2.8652 1.3891 IR Inten -- 2.6883 11.0005 0.0584 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.02 0.00 0.00 0.05 0.02 0.06 2 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 3 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 4 6 0.00 0.02 0.01 0.02 0.00 0.00 -0.05 0.02 -0.06 5 6 -0.01 -0.01 -0.02 0.00 0.01 0.01 -0.01 -0.06 -0.04 6 6 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.06 0.04 7 1 0.19 -0.35 0.16 -0.04 0.03 -0.05 0.11 -0.21 0.07 8 1 0.19 0.35 0.16 0.04 0.03 0.05 -0.11 -0.21 -0.07 9 1 0.25 0.39 0.14 0.02 0.01 0.01 -0.15 -0.22 -0.10 10 1 -0.17 -0.01 -0.20 0.05 -0.01 0.02 -0.21 0.02 -0.30 11 1 -0.17 0.01 -0.20 -0.05 -0.01 -0.02 0.21 0.02 0.30 12 1 -0.02 -0.04 -0.04 -0.01 -0.08 -0.05 0.07 0.39 0.22 13 1 -0.02 0.04 -0.04 0.01 -0.08 0.04 -0.07 0.39 -0.22 14 1 0.25 -0.39 0.14 -0.02 0.01 -0.01 0.15 -0.22 0.10 15 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 -0.01 0.00 0.00 18 6 -0.02 0.01 0.00 0.19 -0.08 0.16 0.01 -0.01 0.01 19 6 -0.02 -0.01 0.00 -0.19 -0.08 -0.16 -0.01 -0.01 -0.01 20 1 0.03 0.00 -0.02 -0.23 0.56 -0.17 -0.03 0.04 -0.01 21 1 0.03 0.00 -0.02 0.23 0.56 0.17 0.03 0.04 0.01 22 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4269 1391.5710 1403.9048 Red. masses -- 1.1131 8.0347 1.4123 Frc consts -- 1.2697 9.1671 1.6401 IR Inten -- 2.6433 207.5036 10.7889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 0.04 0.00 2 6 -0.03 0.05 -0.02 0.02 0.00 0.01 -0.08 -0.07 -0.05 3 6 0.03 0.05 0.02 0.02 -0.01 0.01 -0.08 0.07 -0.05 4 6 0.01 -0.02 0.01 0.00 0.01 0.01 0.02 -0.04 0.00 5 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 6 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 7 1 -0.07 -0.25 -0.41 -0.02 -0.08 -0.14 0.11 0.17 0.42 8 1 0.07 -0.25 0.41 -0.02 0.09 -0.15 0.11 -0.17 0.41 9 1 0.44 -0.24 -0.08 -0.16 0.06 0.02 0.48 -0.12 -0.03 10 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.09 0.04 0.09 11 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.09 -0.04 0.09 12 1 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 13 1 0.01 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 14 1 -0.43 -0.24 0.08 -0.15 -0.06 0.01 0.48 0.12 -0.03 15 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 16 8 0.00 0.00 0.00 -0.28 0.00 -0.19 -0.01 0.00 -0.01 17 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 18 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 20 1 0.03 -0.02 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 21 1 -0.03 -0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.3855 1441.4634 1480.0367 Red. masses -- 2.1501 2.3169 5.6593 Frc consts -- 2.5128 2.8364 7.3039 IR Inten -- 1.3919 3.1227 98.2926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.01 0.07 0.08 0.04 0.15 -0.06 0.07 2 6 0.03 0.22 0.02 -0.14 -0.11 -0.11 -0.05 0.00 -0.02 3 6 0.03 -0.22 0.02 0.14 -0.11 0.11 -0.05 0.00 -0.02 4 6 -0.03 0.05 -0.01 -0.07 0.08 -0.04 0.15 0.06 0.07 5 6 0.00 0.01 0.00 -0.01 -0.05 -0.04 -0.04 -0.14 -0.08 6 6 0.00 -0.01 0.00 0.01 -0.05 0.04 -0.04 0.14 -0.07 7 1 -0.05 0.34 0.24 -0.17 0.30 -0.19 -0.13 0.16 -0.09 8 1 -0.05 -0.34 0.24 0.17 0.30 0.19 -0.13 -0.16 -0.09 9 1 0.20 -0.38 -0.16 0.26 0.36 0.10 -0.08 -0.10 -0.05 10 1 -0.18 -0.04 -0.16 -0.01 0.07 -0.05 -0.12 -0.01 0.11 11 1 -0.18 0.04 -0.16 0.01 0.07 0.06 -0.12 0.01 0.11 12 1 0.00 0.07 0.03 0.03 0.24 0.13 -0.05 -0.06 -0.01 13 1 0.00 -0.07 0.03 -0.03 0.24 -0.13 -0.05 0.06 -0.01 14 1 0.20 0.38 -0.16 -0.26 0.35 -0.10 -0.08 0.10 -0.04 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 18 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 0.04 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 0.04 20 1 -0.02 0.01 0.00 0.00 0.01 -0.01 0.43 0.07 0.01 21 1 -0.02 -0.01 0.00 0.00 0.01 0.01 0.43 -0.07 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 49 50 51 A A A Frequencies -- 1544.9314 1672.3587 1695.2724 Red. masses -- 4.5388 9.5407 8.4348 Frc consts -- 6.3828 15.7213 14.2825 IR Inten -- 2.8098 13.5200 18.2424 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 0.21 -0.13 0.34 2 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 -0.07 -0.01 -0.06 3 6 -0.06 0.03 -0.06 0.03 0.01 0.01 0.07 -0.01 0.06 4 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 -0.21 -0.13 -0.34 5 6 -0.05 0.24 -0.11 0.07 0.43 0.17 0.14 0.19 0.31 6 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 -0.14 0.19 -0.31 7 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 0.03 -0.01 0.04 8 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 -0.03 -0.01 -0.04 9 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 -0.14 -0.05 -0.04 10 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 -0.11 -0.15 -0.08 11 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 0.11 -0.15 0.08 12 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 0.04 -0.30 0.00 13 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 -0.04 -0.30 0.00 14 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 0.14 -0.05 0.04 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.01 -0.06 0.00 0.01 0.33 -0.03 0.02 0.01 0.00 19 6 0.01 0.06 0.00 0.01 -0.33 -0.03 -0.02 0.00 0.00 20 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 -0.05 -0.01 0.04 21 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 0.05 -0.01 -0.04 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.2209 2175.6635 2985.5907 Red. masses -- 13.1576 12.8774 1.0862 Frc consts -- 34.1621 35.9138 5.7044 IR Inten -- 616.8358 199.8806 0.5070 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 -0.20 8 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 0.20 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 10 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 11 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 15 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 18 6 0.04 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 19 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 21 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 23 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.1199 3078.3927 3079.2840 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8251 5.8567 5.8770 IR Inten -- 11.2873 6.3495 2.0300 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 -0.02 0.03 -0.03 3 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 0.02 0.03 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.51 0.20 -0.21 0.34 0.12 -0.17 -0.36 -0.13 0.18 8 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 0.36 -0.13 -0.17 9 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 -0.04 -0.18 0.53 10 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 0.04 -0.18 -0.54 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.3807 3165.3601 3179.4294 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3632 6.3606 6.4197 IR Inten -- 49.4254 10.7530 46.0495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 -0.01 -0.06 0.01 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.06 -0.01 -0.01 0.05 0.01 0.00 0.01 0.00 5 6 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.02 0.03 -0.04 6 6 0.00 0.01 0.01 0.01 0.01 0.01 0.02 0.03 0.04 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.09 0.62 -0.06 0.10 0.72 -0.07 -0.02 -0.16 0.02 11 1 -0.10 0.73 0.07 0.09 -0.61 -0.06 0.02 -0.15 -0.02 12 1 0.08 -0.09 0.13 -0.08 0.09 -0.13 0.31 -0.35 0.51 13 1 -0.06 -0.07 -0.11 -0.09 -0.10 -0.15 -0.31 -0.35 -0.51 14 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 21 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.7954 3220.1564 3226.9921 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5152 6.6018 6.6718 IR Inten -- 73.8465 52.8688 86.1584 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.03 0.00 11 1 0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 12 1 0.30 -0.35 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 13 1 0.30 0.34 0.50 0.00 0.00 -0.01 -0.01 -0.01 -0.02 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.03 -0.04 19 6 0.00 0.00 0.00 0.02 -0.03 0.04 -0.02 0.04 -0.04 20 1 0.01 0.02 0.02 0.29 0.43 0.52 0.26 0.40 0.48 21 1 0.01 -0.02 0.02 -0.26 0.40 -0.47 0.29 -0.43 0.52 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.793112103.463902772.83373 X 0.99984 -0.00001 0.01764 Y 0.00001 1.00000 0.00004 Z -0.01764 -0.00004 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25784 0.85799 0.65087 1 imaginary frequencies ignored. Zero-point vibrational energy 485719.2 (Joules/Mol) 116.08967 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.86 160.76 163.50 239.49 270.35 (Kelvin) 319.24 347.37 489.73 564.49 643.92 708.51 790.90 839.14 864.10 975.33 1004.77 1053.75 1112.70 1151.47 1153.71 1265.71 1288.99 1401.42 1411.18 1414.23 1431.82 1523.41 1525.69 1541.56 1574.12 1582.07 1582.23 1676.88 1684.43 1700.69 1728.72 1732.49 1739.43 1784.77 1879.88 1921.78 2001.95 2002.16 2019.90 2026.35 2073.94 2129.44 2222.81 2406.15 2439.12 3020.31 3130.29 4295.59 4328.01 4429.11 4430.40 4552.83 4554.24 4574.48 4589.40 4633.08 4642.92 Zero-point correction= 0.185001 (Hartree/Particle) Thermal correction to Energy= 0.195189 Thermal correction to Enthalpy= 0.196134 Thermal correction to Gibbs Free Energy= 0.148857 Sum of electronic and zero-point Energies= 0.133496 Sum of electronic and thermal Energies= 0.143685 Sum of electronic and thermal Enthalpies= 0.144629 Sum of electronic and thermal Free Energies= 0.097353 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.444 99.501 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.706 33.482 27.559 Vibration 1 0.597 1.972 4.378 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.475 Vibration 5 0.633 1.856 2.248 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.210 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339225D-68 -68.469512 -157.656879 Total V=0 0.421409D+17 16.624704 38.279795 Vib (Bot) 0.350753D-82 -82.454999 -189.859651 Vib (Bot) 1 0.330545D+01 0.519230 1.195572 Vib (Bot) 2 0.183234D+01 0.263006 0.605593 Vib (Bot) 3 0.180092D+01 0.255495 0.588299 Vib (Bot) 4 0.121209D+01 0.083535 0.192347 Vib (Bot) 5 0.106594D+01 0.027732 0.063856 Vib (Bot) 6 0.890782D+00 -0.050228 -0.115655 Vib (Bot) 7 0.811610D+00 -0.090653 -0.208735 Vib (Bot) 8 0.545398D+00 -0.263286 -0.606239 Vib (Bot) 9 0.456820D+00 -0.340255 -0.783466 Vib (Bot) 10 0.383935D+00 -0.415742 -0.957282 Vib (Bot) 11 0.335982D+00 -0.473684 -1.090697 Vib (Bot) 12 0.285565D+00 -0.544294 -1.253284 Vib (Bot) 13 0.260427D+00 -0.584314 -1.345433 Vib (Bot) 14 0.248477D+00 -0.604715 -1.392407 Vib (V=0) 0.435730D+03 2.639217 6.077023 Vib (V=0) 1 0.384305D+01 0.584676 1.346266 Vib (V=0) 2 0.239933D+01 0.380090 0.875190 Vib (V=0) 3 0.236904D+01 0.374573 0.862486 Vib (V=0) 4 0.181117D+01 0.257959 0.593973 Vib (V=0) 5 0.167738D+01 0.224632 0.517234 Vib (V=0) 6 0.152152D+01 0.182276 0.419707 Vib (V=0) 7 0.145326D+01 0.162344 0.373812 Vib (V=0) 8 0.123990D+01 0.093388 0.215035 Vib (V=0) 9 0.117726D+01 0.070873 0.163192 Vib (V=0) 10 0.113040D+01 0.053233 0.122573 Vib (V=0) 11 0.110240D+01 0.042339 0.097488 Vib (V=0) 12 0.107580D+01 0.031732 0.073066 Vib (V=0) 13 0.106376D+01 0.026843 0.061807 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103555D+07 6.015171 13.850442 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032881 0.000128106 0.000015587 2 6 -0.000008427 -0.000041376 -0.000002702 3 6 0.000032966 0.000016891 -0.000011406 4 6 -0.000011177 0.000019218 0.000070784 5 6 -0.000027596 -0.000043138 -0.000025134 6 6 0.000048486 -0.000039798 -0.000025191 7 1 -0.000002813 0.000000729 0.000015774 8 1 -0.000001889 -0.000008140 0.000005567 9 1 -0.000004525 -0.000001737 -0.000004542 10 1 -0.000002816 0.000009815 0.000014837 11 1 -0.000001194 -0.000003953 -0.000010846 12 1 -0.000007422 -0.000011842 -0.000001260 13 1 0.000016331 -0.000003137 -0.000003806 14 1 0.000013188 0.000001679 0.000004728 15 6 -0.000047435 0.000014974 0.000006937 16 8 -0.000002507 0.000031820 0.000006481 17 6 0.000050509 0.000080140 0.000025104 18 6 0.000011201 0.000028556 -0.000085144 19 6 0.000013831 -0.000084490 0.000043794 20 1 -0.000000324 -0.000007940 0.000004958 21 1 0.000013507 0.000007818 -0.000028699 22 8 0.000014037 0.000003994 0.000005683 23 8 -0.000063049 -0.000098190 -0.000021505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128106 RMS 0.000034475 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117199 RMS 0.000015984 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 --- -0.06636 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01170 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03843 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05172 Eigenvalues --- 0.05806 0.07202 0.07237 0.07875 0.07964 Eigenvalues --- 0.08726 0.10413 0.11070 0.11131 0.11743 Eigenvalues --- 0.13289 0.14513 0.16723 0.17271 0.25171 Eigenvalues --- 0.30788 0.31502 0.31749 0.32144 0.33627 Eigenvalues --- 0.34563 0.35178 0.35262 0.35499 0.36197 Eigenvalues --- 0.37232 0.37829 0.38939 0.39525 0.40348 Eigenvalues --- 0.40590 0.44247 0.49740 0.53859 0.60797 Eigenvalues --- 0.67281 1.17445 1.18339 Eigenvectors required to have negative eigenvalues: R13 R4 R23 D85 D83 1 -0.57128 -0.56945 0.14524 0.13524 -0.13503 R14 R11 R2 D43 D10 1 -0.12687 0.12609 0.12588 -0.11284 0.11269 Angle between quadratic step and forces= 72.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059102 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81654 0.00003 0.00000 0.00016 0.00016 2.81670 R2 2.63252 -0.00008 0.00000 -0.00004 -0.00004 2.63249 R3 2.08316 -0.00001 0.00000 0.00001 0.00001 2.08317 R4 4.08840 -0.00002 0.00000 -0.00208 -0.00208 4.08632 R5 2.87785 0.00004 0.00000 0.00014 0.00014 2.87799 R6 2.12805 0.00001 0.00000 0.00000 0.00000 2.12805 R7 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 R8 2.81671 0.00000 0.00000 -0.00002 -0.00002 2.81670 R9 2.12800 0.00001 0.00000 0.00005 0.00005 2.12805 R10 2.12111 0.00000 0.00000 -0.00002 -0.00002 2.12108 R11 2.63263 -0.00002 0.00000 -0.00014 -0.00014 2.63249 R12 2.08322 0.00000 0.00000 -0.00005 -0.00005 2.08317 R13 4.08404 0.00004 0.00000 0.00228 0.00228 4.08632 R14 2.64049 -0.00005 0.00000 -0.00009 -0.00009 2.64040 R15 2.07990 -0.00001 0.00000 -0.00001 -0.00001 2.07989 R16 2.07992 -0.00002 0.00000 -0.00003 -0.00003 2.07989 R17 2.66263 0.00001 0.00000 -0.00008 -0.00008 2.66255 R18 2.81396 0.00005 0.00000 0.00028 0.00028 2.81424 R19 2.30656 -0.00002 0.00000 -0.00002 -0.00002 2.30654 R20 2.66244 0.00000 0.00000 0.00011 0.00011 2.66255 R21 2.81440 0.00001 0.00000 -0.00016 -0.00016 2.81424 R22 2.30663 -0.00012 0.00000 -0.00009 -0.00009 2.30654 R23 2.66166 0.00001 0.00000 0.00000 0.00000 2.66166 R24 2.06542 0.00000 0.00000 -0.00008 -0.00008 2.06534 R25 2.06526 0.00001 0.00000 0.00008 0.00008 2.06534 A1 2.09319 -0.00001 0.00000 -0.00017 -0.00017 2.09302 A2 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A3 1.65490 0.00001 0.00000 0.00030 0.00030 1.65520 A4 2.09412 0.00000 0.00000 -0.00020 -0.00020 2.09392 A5 1.68794 0.00001 0.00000 0.00067 0.00067 1.68861 A6 1.71111 -0.00001 0.00000 -0.00002 -0.00002 1.71110 A7 1.98208 -0.00001 0.00000 -0.00008 -0.00008 1.98199 A8 1.87543 0.00000 0.00000 0.00003 0.00003 1.87546 A9 1.92133 0.00000 0.00000 -0.00002 -0.00002 1.92130 A10 1.90379 0.00000 0.00000 -0.00001 -0.00001 1.90377 A11 1.91885 0.00001 0.00000 0.00004 0.00004 1.91890 A12 1.85765 0.00000 0.00000 0.00005 0.00005 1.85771 A13 1.98201 -0.00002 0.00000 -0.00002 -0.00002 1.98199 A14 1.90386 0.00000 0.00000 -0.00009 -0.00009 1.90377 A15 1.91875 0.00001 0.00000 0.00015 0.00015 1.91890 A16 1.87565 0.00000 0.00000 -0.00018 -0.00018 1.87546 A17 1.92121 0.00000 0.00000 0.00009 0.00009 1.92130 A18 1.85767 0.00000 0.00000 0.00004 0.00004 1.85771 A19 2.09311 -0.00001 0.00000 -0.00008 -0.00008 2.09302 A20 2.02897 -0.00001 0.00000 0.00010 0.00010 2.02907 A21 1.65552 0.00001 0.00000 -0.00032 -0.00032 1.65520 A22 2.09367 0.00001 0.00000 0.00025 0.00025 2.09392 A23 1.68872 -0.00001 0.00000 -0.00011 -0.00011 1.68861 A24 1.71136 0.00000 0.00000 -0.00027 -0.00027 1.71110 A25 2.06324 0.00001 0.00000 0.00002 0.00002 2.06326 A26 2.10706 0.00001 0.00000 0.00010 0.00010 2.10716 A27 2.10022 -0.00002 0.00000 -0.00010 -0.00010 2.10013 A28 2.06325 0.00002 0.00000 0.00002 0.00002 2.06326 A29 2.10717 -0.00001 0.00000 -0.00001 -0.00001 2.10716 A30 2.10017 -0.00001 0.00000 -0.00004 -0.00004 2.10013 A31 1.90270 0.00000 0.00000 0.00002 0.00002 1.90272 A32 2.02832 0.00000 0.00000 0.00007 0.00007 2.02839 A33 2.35212 0.00000 0.00000 -0.00008 -0.00008 2.35203 A34 1.88435 -0.00001 0.00000 -0.00001 -0.00001 1.88433 A35 1.90271 0.00002 0.00000 0.00001 0.00001 1.90272 A36 2.02855 -0.00003 0.00000 -0.00016 -0.00016 2.02839 A37 2.35188 0.00001 0.00000 0.00015 0.00015 2.35203 A38 1.74646 -0.00001 0.00000 -0.00075 -0.00075 1.74572 A39 1.87782 -0.00001 0.00000 -0.00024 -0.00024 1.87757 A40 1.54710 0.00001 0.00000 -0.00039 -0.00039 1.54671 A41 1.86735 -0.00001 0.00000 0.00012 0.00012 1.86748 A42 2.10292 0.00000 0.00000 0.00037 0.00037 2.10329 A43 2.20151 0.00001 0.00000 0.00019 0.00019 2.20170 A44 1.74581 -0.00001 0.00000 -0.00009 -0.00009 1.74572 A45 1.87736 0.00000 0.00000 0.00021 0.00021 1.87757 A46 1.54579 0.00001 0.00000 0.00093 0.00093 1.54671 A47 1.86761 -0.00001 0.00000 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TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 22:35:19 2014.