Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3108. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.ch k Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.07312 1.62055 0. C -3.17631 0.93739 1.12723 C -3.07312 -0.53471 1.12723 C -3.17631 -1.21787 0. C -1.20577 -0.43844 -0.63349 C 0.15868 -1.04689 -0.74454 O 1.05798 0.01259 -0.69587 C 0.37559 1.21707 -0.56495 C -1.08067 0.86727 -0.52984 C -2.80984 0.90617 -1.31434 C -3.43959 -0.50349 -1.31434 H -3.12475 2.69253 -0.00626 H -3.3255 1.43455 2.0662 H -2.92393 -1.03187 2.0662 H -3.12468 -2.28986 -0.00626 H -2.09164 -1.02926 -0.6438 O 0.48944 -2.18059 -0.85407 O 0.91592 2.27092 -0.50081 H -1.83889 1.60884 -0.43436 H -1.73374 0.82094 -1.45392 H -3.20123 1.48307 -2.14357 H -3.0482 -1.0804 -2.14357 H -4.51569 -0.41827 -1.45392 Add virtual bond connecting atoms C4 and H16 Dist= 2.41D+00. Add virtual bond connecting atoms H20 and C9 Dist= 2.14D+00. --------------- TS_HF_QST2_ENDO --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.2643 -1.03878 0.84667 C -1.40234 -0.40491 2.21491 C -1.40248 0.91463 2.21495 C -1.26453 1.54867 0.84675 C -2.42273 1.02245 -0.03921 C -3.76202 1.40554 0.56263 O -4.47268 0.25481 0.84513 C -3.76189 -0.89581 0.56261 C -2.42262 -0.51258 -0.03928 C 0.05477 -0.52549 0.20966 C 0.05469 1.03565 0.20988 H -1.29532 -2.11739 0.88573 H -1.48924 -1.00651 3.09667 H -1.48952 1.51608 3.09679 H -1.29571 2.62725 0.88572 H -2.35059 1.44476 -1.03256 O -4.19097 2.48996 0.79623 O -4.19059 -1.98036 0.79622 H -2.35042 -0.93469 -1.03269 H 0.1427 -0.90875 -0.80057 H 0.89146 -0.90346 0.78141 H 0.14326 1.41923 -0.80013 H 0.89106 1.41332 0.78226 Iteration 1 RMS(Cart)= 0.08174007 RMS(Int)= 0.87495295 Iteration 2 RMS(Cart)= 0.07275139 RMS(Int)= 0.86710391 Iteration 3 RMS(Cart)= 0.06316988 RMS(Int)= 0.86676622 Iteration 4 RMS(Cart)= 0.04832267 RMS(Int)= 0.86927703 Iteration 5 RMS(Cart)= 0.03591927 RMS(Int)= 0.87186515 Iteration 6 RMS(Cart)= 0.01837571 RMS(Int)= 0.87228771 Iteration 7 RMS(Cart)= 0.01576122 RMS(Int)= 0.86835344 Iteration 8 RMS(Cart)= 0.01731300 RMS(Int)= 0.86430909 Iteration 9 RMS(Cart)= 0.00890322 RMS(Int)= 0.86264736 Iteration 10 RMS(Cart)= 0.00483321 RMS(Int)= 0.86189909 Iteration 11 RMS(Cart)= 0.00286429 RMS(Int)= 0.86159778 Iteration 12 RMS(Cart)= 0.00217025 RMS(Int)= 0.86144211 Iteration 13 RMS(Cart)= 0.00172337 RMS(Int)= 0.86135632 Iteration 14 RMS(Cart)= 0.00137355 RMS(Int)= 0.86130706 Iteration 15 RMS(Cart)= 0.00108445 RMS(Int)= 0.86128212 Iteration 16 RMS(Cart)= 0.00077396 RMS(Int)= 0.86129109 Iteration 17 RMS(Cart)= 0.00053665 RMS(Int)= 0.86131133 Iteration 18 RMS(Cart)= 0.00038172 RMS(Int)= 0.86133687 Iteration 19 RMS(Cart)= 0.00027665 RMS(Int)= 0.86136302 Iteration 20 RMS(Cart)= 0.00020318 RMS(Int)= 0.86138724 Iteration 21 RMS(Cart)= 0.00015082 RMS(Int)= 0.86140850 Iteration 22 RMS(Cart)= 0.00011294 RMS(Int)= 0.86142656 Iteration 23 RMS(Cart)= 0.00008523 RMS(Int)= 0.86144161 Iteration 24 RMS(Cart)= 0.00006477 RMS(Int)= 0.86145399 Iteration 25 RMS(Cart)= 0.00004955 RMS(Int)= 0.86146408 Iteration 26 RMS(Cart)= 0.00003813 RMS(Int)= 0.86147228 Iteration 27 RMS(Cart)= 0.00002951 RMS(Int)= 0.86147891 Iteration 28 RMS(Cart)= 0.00002295 RMS(Int)= 0.86148425 Iteration 29 RMS(Cart)= 0.00001793 RMS(Int)= 0.86148856 Iteration 30 RMS(Cart)= 0.00001406 RMS(Int)= 0.86149203 Iteration 31 RMS(Cart)= 0.00001107 RMS(Int)= 0.86149482 Iteration 32 RMS(Cart)= 0.00000874 RMS(Int)= 0.86149706 Iteration 33 RMS(Cart)= 0.00000692 RMS(Int)= 0.86149886 Iteration 34 RMS(Cart)= 0.00000549 RMS(Int)= 0.86150030 Iteration 35 RMS(Cart)= 0.00000436 RMS(Int)= 0.86150147 Iteration 36 RMS(Cart)= 0.00000347 RMS(Int)= 0.86150240 Iteration 37 RMS(Cart)= 0.00000276 RMS(Int)= 0.86150315 Iteration 38 RMS(Cart)= 0.00000221 RMS(Int)= 0.86150375 Iteration 39 RMS(Cart)= 0.00000176 RMS(Int)= 0.86150424 Iteration 40 RMS(Cart)= 0.00000141 RMS(Int)= 0.86150462 Iteration 41 RMS(Cart)= 0.00000113 RMS(Int)= 0.86150494 Iteration 42 RMS(Cart)= 0.00000090 RMS(Int)= 0.86150519 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.86150539 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.86150555 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.86150568 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.86150578 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.86150586 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.86150593 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.86150599 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.86150603 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.86150606 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4984 2.6903 0.1815 0.1919 1.0570 2 4.1479 3.5042 -0.6091 -0.6437 1.0568 3 2.8704 2.9073 0.0314 0.0369 1.1767 4 2.0281 2.0343 0.0062 0.0062 5 2.7887 2.6703 -0.1476 -0.1184 0.8022 6 2.0275 2.0257 -0.0018 -0.0018 7 2.4984 2.6933 0.1816 0.1949 1.0734 8 2.0275 2.0257 -0.0018 -0.0018 9 4.1796 3.6645 -0.6250 -0.5151 0.8241 10 2.8704 2.8498 0.0314 -0.0206 -0.6555 11 2.0281 2.0343 0.0061 0.0061 12 2.4101 3.2232 0.8482 0.8131 0.9586 13 2.8310 2.8411 0.0183 0.0101 0.5524 14 2.4865 2.6287 0.2072 0.1422 0.6864 15 2.0123 1.9381 0.0160 -0.0742 -4.6348 16 2.6277 2.6703 -0.0084 0.0426 17 2.2413 2.2444 0.0031 0.0031 18 2.6277 2.6586 -0.0084 0.0308 19 2.8310 2.8179 0.0183 -0.0130 -0.7115 20 2.2413 2.2444 0.0032 0.0032 21 2.0123 2.0283 0.0160 0.0160 1.0000 22 2.1401 3.6718 1.4858 1.5317 1.0308 23 2.9176 2.9182 0.0163 0.0006 0.0344 24 2.0569 2.0111 -0.0042 -0.0458 25 2.0472 2.0455 -0.0017 -0.0017 26 2.0472 2.0479 0.0007 0.0007 27 2.0569 2.0504 -0.0065 -0.0065 28 1.6703 1.7460 0.1058 0.0757 0.7153 29 2.1040 2.0652 -0.1091 -0.0388 0.3554 30 2.1145 2.2005 -0.0754 0.0860 -1.1401 31 1.0150 1.4101 0.4241 0.3951 0.9318 32 1.9660 1.9229 -0.0251 -0.0432 1.7208 33 2.0635 1.9200 -0.0571 -0.1435 2.5144 34 2.1060 2.0737 -0.0516 -0.0323 0.6261 35 2.1148 2.1038 -0.0008 -0.0110 36 2.0623 2.0996 0.0525 0.0372 0.7100 37 2.1060 2.0854 -0.0516 -0.0206 0.3993 38 2.0623 2.1008 0.0524 0.0384 0.7333 39 2.1148 2.0970 -0.0008 -0.0178 40 1.5634 1.6294 0.1593 0.0660 0.4145 41 2.1040 2.0736 -0.1091 -0.0304 0.2786 42 2.1145 2.1197 -0.0753 0.0052 -0.0692 43 1.8625 2.1851 0.2531 0.3226 1.2746 44 1.3086 1.5934 0.2773 0.2847 1.0267 45 1.8833 1.9512 0.0162 0.0679 4.1915 46 2.0635 1.9671 -0.0571 -0.0964 1.6880 47 1.2037 1.3117 0.2106 0.1081 0.5129 48 1.6748 1.6161 -0.0197 -0.0587 2.9749 49 2.3317 2.3033 -0.2032 -0.0284 0.1397 50 1.9953 1.9771 -0.0391 -0.0182 0.4653 51 0.3655 1.0719 0.7774 0.7064 0.9087 52 1.8989 1.8550 -0.0364 -0.0439 1.2061 53 2.1313 1.9336 -0.1150 -0.1977 1.7189 54 2.2529 2.2660 -0.1406 0.0131 -0.0934 55 1.8515 1.8468 0.0251 -0.0047 -0.1869 56 2.2772 2.2305 -0.0147 -0.0466 3.1682 57 2.1546 2.1802 -0.0104 0.0256 -2.4672 58 1.9240 1.9715 0.0222 0.0475 2.1423 59 1.8515 1.8104 0.0251 -0.0411 -1.6377 60 2.1546 2.1375 -0.0104 -0.0171 1.6469 61 2.2771 2.3144 -0.0148 0.0372 -2.5187 62 1.8476 1.9318 0.0348 0.0843 2.4235 63 2.5114 2.2521 -0.2931 -0.2593 0.8848 64 0.4348 1.1512 0.7428 0.7164 0.9645 65 1.8989 1.9379 -0.0365 0.0390 -1.0685 66 2.2529 2.2961 -0.1406 0.0432 -0.3070 67 1.4104 1.5620 0.1537 0.1516 0.9859 68 2.1313 1.8229 -0.1150 -0.3084 2.6824 69 2.1543 2.4289 0.2818 0.2746 0.9744 70 1.2567 0.7495 -0.0372 -0.5072 13.6175 71 1.9377 2.0314 -0.0150 0.0938 -6.2586 72 1.8956 1.8838 0.0081 -0.0118 73 1.9276 1.8556 -0.0129 -0.0720 5.5659 74 1.9090 1.8741 0.0117 -0.0348 -2.9867 75 1.9165 1.8966 0.0056 -0.0199 76 1.8762 1.9214 0.0029 0.0451 77 1.9377 1.9215 -0.0150 -0.0162 1.0796 78 1.9276 1.8998 -0.0077 -0.0278 79 1.8956 1.9420 0.0029 0.0464 80 1.9165 1.9111 0.0079 -0.0054 81 1.9090 1.8782 0.0093 -0.0308 82 1.8762 1.9111 0.0029 0.0348 83 2.4730 1.5134 -0.8692 -0.9596 1.1040 84 2.0514 1.5671 -0.4411 -0.4842 1.0977 85 -1.0083 -0.9442 0.0045 0.0641 86 2.1209 2.0789 0.0118 -0.0420 -3.5674 87 -0.0280 0.5374 0.5183 0.5654 1.0909 88 3.1012 -2.7227 -2.6161 -5.8239 2.2262 89 -3.1172 -3.1121 0.0014 0.0050 90 0.0120 -0.0890 0.0086 -0.1011 91 1.0453 0.9633 -0.0488 -0.0820 1.6789 92 -1.8053 -1.5348 0.3745 0.2705 0.7223 93 -2.4318 -3.0955 2.7803 -0.6638 -0.2387 94 -1.0951 -1.0849 0.0100 0.0102 1.0209 95 2.3375 2.7002 -2.7082 0.3627 -0.1339 96 1.7110 1.1394 -0.3025 -0.5716 1.8896 97 -3.0173 -2.9706 3.0549 0.0468 0.0153 98 0.4152 0.8145 0.3366 0.3992 1.1859 99 -0.2112 -0.7463 -0.3992 -0.5350 1.3402 100 0.5486 -0.1748 -0.7498 -0.7234 0.9648 101 -1.5510 -2.2821 -0.7600 -0.7311 0.9620 102 2.6787 1.9400 -0.7608 -0.7387 0.9709 103 1.8865 1.5094 -0.4087 -0.3770 0.9225 104 -0.2131 -0.5978 -0.4189 -0.3848 0.9185 105 -2.2666 -2.6589 -0.4197 -0.3923 0.9348 106 -2.6439 -2.8848 -0.2380 -0.2409 1.0123 107 1.5397 1.2911 -0.2482 -0.2486 1.0018 108 -0.5138 -0.7700 -0.2490 -0.2562 1.0290 109 -0.2658 -0.2186 0.1329 0.0472 0.3549 110 2.8878 2.9103 -3.0136 0.0225 -0.0075 111 2.8878 3.0411 0.1258 0.1533 1.2191 112 -0.2418 -0.1131 0.1209 0.1287 1.0643 113 1.2325 1.1493 -0.1166 -0.0832 0.7134 114 -0.0280 -0.4795 -0.4903 -0.4515 0.9210 115 -3.1172 -3.0716 3.1158 0.0456 0.0146 116 1.2819 1.1213 -0.1455 -0.1606 1.1033 117 -1.9215 -1.9796 -0.1115 -0.0581 0.5217 118 3.1012 2.6747 -0.4851 -0.4265 0.8791 119 0.0120 0.0826 -0.0206 0.0706 -3.4221 120 -1.8721 -2.0076 -0.1404 -0.1355 0.9653 121 1.8608 1.5606 -0.4022 -0.3002 0.7463 122 -0.8747 -0.9334 -0.0365 -0.0586 1.6080 123 2.9826 -3.0982 -3.0557 -6.0808 1.9900 124 -2.2950 -2.6464 2.6870 -0.3513 -0.1308 125 1.2526 1.1428 -0.0888 -0.1098 1.2368 126 -1.1732 -1.0220 0.0336 0.1512 4.5066 127 -0.2819 -0.6367 -0.4033 -0.3548 0.8798 128 -3.0175 -3.1307 -0.0375 -0.1133 3.0177 129 0.8398 0.9876 0.0848 0.1477 1.7422 130 0.5486 0.7824 0.2014 0.2339 1.1613 131 2.6787 2.8773 0.1964 0.1986 1.0110 132 -1.5510 -1.2984 0.1973 0.2526 1.2805 133 -0.8542 -0.8677 -0.1073 -0.0136 0.1265 134 1.2760 1.2272 -0.1123 -0.0488 0.4350 135 -2.9537 -2.9485 3.0302 0.0052 0.0017 136 -2.6439 -2.8632 2.8821 -0.2193 -0.0761 137 -0.5138 -0.7684 -0.2645 -0.2546 0.9626 138 1.5397 1.3392 -0.2636 -0.2005 0.7608 139 -1.1534 -1.3526 -0.1737 -0.1991 1.1461 140 0.9767 0.7423 -0.1787 -0.2344 1.3117 141 3.0302 2.8499 -0.1778 -0.1804 1.0143 142 -0.1661 0.0530 0.0917 0.2191 2.3883 143 1.8750 2.0606 0.1183 0.1857 1.5690 144 -2.3488 -2.2536 0.0659 0.0952 1.4455 145 -2.7517 -2.4677 0.3326 0.2840 0.8538 146 0.3902 0.9086 0.3252 0.5184 1.5940 147 -0.0002 0.0584 -0.0128 0.0586 -4.5922 148 -3.1414 -2.8484 3.1214 0.2930 0.0939 149 3.1414 2.5989 -0.5271 -0.5425 1.0294 150 0.0002 -0.3079 -0.5345 -0.3081 0.5765 151 -0.1273 -0.0414 0.0637 0.0859 1.3498 152 2.8347 2.5774 -0.3842 -0.2573 0.6697 153 -0.3069 -1.3624 -0.9222 -1.0554 1.1445 154 -2.9619 -2.6968 0.4478 0.2652 0.5921 155 0.0001 -0.0780 -0.0001 -0.0781 156 -3.1415 2.2654 2.6036 5.4070 2.0767 157 2.1348 2.4323 -2.5713 0.2975 -0.1157 158 0.1796 1.2043 0.9858 1.0247 1.0394 159 -3.1415 -2.4601 0.5379 0.6815 1.2668 160 0.0000 -0.1166 0.0000 -0.1167 161 -1.0068 0.0503 1.1083 1.0570 0.9538 162 2.2622 2.2240 -0.0749 -0.0382 0.5103 163 -0.8793 -1.7028 -0.6351 -0.8234 1.2966 164 0.0002 -0.0173 0.0224 -0.0175 -0.7815 165 3.1415 2.8982 -3.1124 -0.2432 0.0781 166 -0.0002 -0.0277 -0.0224 -0.0276 1.2290 167 3.1416 -2.9761 -0.0292 -6.1177 209.5104 168 2.8458 2.5636 -0.3796 -0.2822 0.7434 169 0.0000 0.0672 0.0129 0.0671 5.2178 170 -3.1415 -2.4880 0.5272 0.6535 1.2395 171 -1.5934 -1.9487 2.2169 -0.3553 -0.1603 172 -0.2960 -0.7999 -0.3723 -0.5039 1.3536 173 3.1415 2.9869 -3.1214 -0.1546 0.0495 174 -0.0001 0.4317 0.5345 0.4317 0.8077 175 1.5480 0.9710 -0.9174 -0.5770 0.6290 176 1.6481 1.4972 -0.2044 -0.1510 0.7386 177 -2.7759 -2.6463 0.5966 0.1296 0.2172 178 -0.7323 -1.8279 -1.1832 -1.0956 0.9260 179 -0.7689 -0.4412 0.3844 0.3277 0.8526 180 -2.9055 -2.5293 0.3987 0.3762 0.9438 181 1.3227 1.6781 0.3844 0.3554 0.9244 182 1.3227 1.6712 0.3923 0.3485 0.8883 183 -0.8139 -0.4169 0.4066 0.3970 0.9764 184 -2.8689 -2.4927 0.3924 0.3762 0.9586 185 -2.9055 -2.5341 0.4066 0.3714 0.9134 186 1.2411 1.6610 0.4209 0.4199 0.9977 187 -0.8139 -0.4149 0.4067 0.3990 0.9813 188 0.4035 0.5589 0.0702 0.1554 2.2136 189 -1.7138 -1.6441 0.0763 0.0697 0.9139 190 2.4894 2.5772 0.0609 0.0879 1.4423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4237 1.3221 1.5142 estimate D2E/DX2 ! ! R2 R(1,9) 1.8544 2.195 1.5503 estimate D2E/DX2 ! ! R3 R(1,10) 1.5385 1.5189 1.5522 estimate D2E/DX2 ! ! R4 R(1,12) 1.0765 1.0732 1.0798 estimate D2E/DX2 ! ! R5 R(2,3) 1.4131 1.4757 1.3195 estimate D2E/DX2 ! ! R6 R(2,13) 1.0719 1.0729 1.071 estimate D2E/DX2 ! ! R7 R(3,4) 1.4252 1.3221 1.5143 estimate D2E/DX2 ! ! R8 R(3,14) 1.0719 1.0729 1.071 estimate D2E/DX2 ! ! R9 R(4,5) 1.9392 2.2118 1.5503 estimate D2E/DX2 ! ! R10 R(4,11) 1.508 1.5189 1.5521 estimate D2E/DX2 ! ! R11 R(4,15) 1.0765 1.0732 1.0797 estimate D2E/DX2 ! ! R12 R(4,16) 1.7056 1.2754 2.173 estimate D2E/DX2 ! ! R13 R(5,6) 1.5034 1.4981 1.5175 estimate D2E/DX2 ! ! R14 R(5,9) 1.391 1.3158 1.535 estimate D2E/DX2 ! ! R15 R(5,16) 1.0256 1.0649 1.0818 estimate D2E/DX2 ! ! R16 R(6,7) 1.4131 1.3905 1.3817 estimate D2E/DX2 ! ! R17 R(6,17) 1.1877 1.186 1.1893 estimate D2E/DX2 ! ! R18 R(7,8) 1.4068 1.3905 1.3817 estimate D2E/DX2 ! ! R19 R(8,9) 1.4912 1.4981 1.5175 estimate D2E/DX2 ! ! R20 R(8,18) 1.1877 1.186 1.1894 estimate D2E/DX2 ! ! R21 R(9,19) 1.0733 1.0649 1.0818 estimate D2E/DX2 ! ! R22 R(9,20) 1.943 1.1325 2.7051 estimate D2E/DX2 ! ! R23 R(10,11) 1.5442 1.5439 1.5611 estimate D2E/DX2 ! ! R24 R(10,20) 1.0642 1.0885 1.0841 estimate D2E/DX2 ! ! R25 R(10,21) 1.0825 1.0833 1.0816 estimate D2E/DX2 ! ! R26 R(11,22) 1.0837 1.0833 1.084 estimate D2E/DX2 ! ! R27 R(11,23) 1.085 1.0885 1.0816 estimate D2E/DX2 ! ! A1 A(2,1,9) 100.0377 95.6999 107.8286 estimate D2E/DX2 ! ! A2 A(2,1,10) 118.3275 120.5481 108.0515 estimate D2E/DX2 ! ! A3 A(2,1,12) 126.0805 121.1534 112.5105 estimate D2E/DX2 ! ! A4 A(9,1,10) 80.795 58.1556 106.7493 estimate D2E/DX2 ! ! A5 A(9,1,12) 110.172 112.6457 109.7707 estimate D2E/DX2 ! ! A6 A(10,1,12) 110.0083 118.2326 111.6909 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.8121 120.6635 114.7492 estimate D2E/DX2 ! ! A8 A(1,2,13) 120.54 121.1706 121.0774 estimate D2E/DX2 ! ! A9 A(3,2,13) 120.2962 118.1623 124.1733 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.4829 120.6635 114.7506 estimate D2E/DX2 ! ! A11 A(2,3,14) 120.3647 118.1623 124.1692 estimate D2E/DX2 ! ! A12 A(4,3,14) 120.1484 121.1706 121.0801 estimate D2E/DX2 ! ! A13 A(3,4,5) 93.3577 89.5745 107.829 estimate D2E/DX2 ! ! A14 A(3,4,11) 118.8062 120.5481 108.0456 estimate D2E/DX2 ! ! A15 A(3,4,15) 121.452 121.1534 112.5209 estimate D2E/DX2 ! ! A16 A(3,4,16) 125.1951 106.7138 135.713 estimate D2E/DX2 ! ! A17 A(5,4,11) 91.293 74.9801 106.7565 estimate D2E/DX2 ! ! A18 A(5,4,15) 111.7969 107.9064 109.7628 estimate D2E/DX2 ! ! A19 A(11,4,15) 112.7078 118.2326 111.6867 estimate D2E/DX2 ! ! A20 A(11,4,16) 75.1555 68.9646 93.1029 estimate D2E/DX2 ! ! A21 A(15,4,16) 92.5986 95.9616 93.7006 estimate D2E/DX2 ! ! A22 A(4,5,6) 131.9696 133.5959 110.3058 estimate D2E/DX2 ! ! A23 A(4,5,9) 113.2788 114.321 109.841 estimate D2E/DX2 ! ! A24 A(4,5,16) 61.4157 20.9437 110.0252 estimate D2E/DX2 ! ! A25 A(6,5,9) 106.2845 108.8012 104.6279 estimate D2E/DX2 ! ! A26 A(6,5,16) 110.7872 122.1164 108.9345 estimate D2E/DX2 ! ! A27 A(9,5,16) 129.8348 129.0823 112.9755 estimate D2E/DX2 ! ! A28 A(5,6,7) 105.8122 106.0806 108.9526 estimate D2E/DX2 ! ! A29 A(5,6,17) 127.8002 130.4714 128.7851 estimate D2E/DX2 ! ! A30 A(7,6,17) 124.9172 123.448 122.257 estimate D2E/DX2 ! ! A31 A(6,7,8) 112.9593 110.2367 112.7785 estimate D2E/DX2 ! ! A32 A(7,8,9) 103.7267 106.0806 108.9552 estimate D2E/DX2 ! ! A33 A(7,8,18) 122.4714 123.4484 122.2619 estimate D2E/DX2 ! ! A34 A(9,8,18) 132.6034 130.471 128.7777 estimate D2E/DX2 ! ! A35 A(1,9,5) 110.6864 105.8589 109.8428 estimate D2E/DX2 ! ! A36 A(1,9,8) 129.0338 143.8914 110.3058 estimate D2E/DX2 ! ! A37 A(1,9,19) 65.957 24.9114 110.028 estimate D2E/DX2 ! ! A38 A(5,9,8) 111.0329 108.8009 104.623 estimate D2E/DX2 ! ! A39 A(5,9,19) 131.5561 129.0826 112.9693 estimate D2E/DX2 ! ! A40 A(5,9,20) 89.4941 80.8106 98.4261 estimate D2E/DX2 ! ! A41 A(8,9,19) 104.4452 122.1165 108.9407 estimate D2E/DX2 ! ! A42 A(8,9,20) 139.1685 123.4347 155.728 estimate D2E/DX2 ! ! A43 A(19,9,20) 42.9437 72.004 67.736 estimate D2E/DX2 ! ! A44 A(1,10,11) 116.393 111.0213 109.3048 estimate D2E/DX2 ! ! A45 A(1,10,20) 107.9335 108.6118 109.5404 estimate D2E/DX2 ! ! A46 A(1,10,21) 106.3163 110.4423 108.9597 estimate D2E/DX2 ! ! A47 A(11,10,20) 107.38 109.3757 110.7121 estimate D2E/DX2 ! ! A48 A(11,10,21) 108.6684 109.8067 110.4524 estimate D2E/DX2 ! ! A49 A(20,10,21) 110.0874 107.5011 107.8379 estimate D2E/DX2 ! ! A50 A(4,11,10) 110.0959 111.0213 109.3068 estimate D2E/DX2 ! ! A51 A(4,11,22) 108.85 110.4423 109.5597 estimate D2E/DX2 ! ! A52 A(4,11,23) 111.2681 108.6118 108.9469 estimate D2E/DX2 ! ! A53 A(10,11,22) 109.4961 109.8067 110.715 estimate D2E/DX2 ! ! A54 A(10,11,23) 107.6132 109.3757 110.4405 estimate D2E/DX2 ! ! A55 A(22,11,23) 109.4963 107.5011 107.8383 estimate D2E/DX2 ! ! A56 A(4,16,5) 86.7121 141.6917 42.0879 estimate D2E/DX2 ! ! A57 A(9,20,10) 89.7907 117.5341 66.9854 estimate D2E/DX2 ! ! D1 D(9,1,2,3) -54.098 -57.7715 -57.2536 estimate D2E/DX2 ! ! D2 D(9,1,2,13) 119.1132 121.5192 122.8681 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 30.788 -1.6053 57.7841 estimate D2E/DX2 ! ! D4 D(10,1,2,13) -156.0008 177.6855 -122.0943 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -178.3127 -178.6013 -178.4458 estimate D2E/DX2 ! ! D6 D(12,1,2,13) -5.1015 0.6894 1.6758 estimate D2E/DX2 ! ! D7 D(2,1,9,5) 55.1951 59.8916 54.2968 estimate D2E/DX2 ! ! D8 D(2,1,9,8) -87.9376 -103.4361 -60.5194 estimate D2E/DX2 ! ! D9 D(2,1,9,19) -177.3617 -139.3301 179.2647 estimate D2E/DX2 ! ! D10 D(10,1,9,5) -62.159 -62.7442 -61.5977 estimate D2E/DX2 ! ! D11 D(10,1,9,8) 154.7083 133.9281 -176.4139 estimate D2E/DX2 ! ! D12 D(10,1,9,19) 65.2842 98.0341 63.3702 estimate D2E/DX2 ! ! D13 D(12,1,9,5) -170.2023 -172.8814 177.1821 estimate D2E/DX2 ! ! D14 D(12,1,9,8) 46.6649 23.7909 62.3659 estimate D2E/DX2 ! ! D15 D(12,1,9,19) -42.7591 -12.1031 -57.8499 estimate D2E/DX2 ! ! D16 D(2,1,10,11) -10.0171 31.4307 -54.4919 estimate D2E/DX2 ! ! D17 D(2,1,10,20) -130.7543 -88.8638 -175.9562 estimate D2E/DX2 ! ! D18 D(2,1,10,21) 111.1543 153.4797 66.2935 estimate D2E/DX2 ! ! D19 D(9,1,10,11) 86.4846 108.0866 61.2534 estimate D2E/DX2 ! ! D20 D(9,1,10,20) -34.2526 -12.2079 -60.2109 estimate D2E/DX2 ! ! D21 D(9,1,10,21) -152.344 -129.8644 -177.9612 estimate D2E/DX2 ! ! D22 D(12,1,10,11) -165.2892 -151.4871 -178.7551 estimate D2E/DX2 ! ! D23 D(12,1,10,20) 73.9735 88.2184 59.7806 estimate D2E/DX2 ! ! D24 D(12,1,10,21) -44.1178 -29.4382 -57.9697 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -12.5275 -15.2295 -0.0021 estimate D2E/DX2 ! ! D26 D(1,2,3,14) 166.7467 165.4588 -179.8746 estimate D2E/DX2 ! ! D27 D(13,2,3,4) 174.2444 165.4588 179.872 estimate D2E/DX2 ! ! D28 D(13,2,3,14) -6.4815 -13.8528 -0.0005 estimate D2E/DX2 ! ! D29 D(2,3,4,5) 65.8526 70.6178 57.2592 estimate D2E/DX2 ! ! D30 D(2,3,4,11) -27.4758 -1.6053 -57.7841 estimate D2E/DX2 ! ! D31 D(2,3,4,15) -175.9895 -178.6013 178.4484 estimate D2E/DX2 ! ! D32 D(2,3,4,16) 64.2466 73.4456 56.7695 estimate D2E/DX2 ! ! D33 D(14,3,4,5) -113.4232 -110.0915 -122.864 estimate D2E/DX2 ! ! D34 D(14,3,4,11) 153.2484 177.6855 122.0928 estimate D2E/DX2 ! ! D35 D(14,3,4,15) 4.7347 0.6894 -1.6747 estimate D2E/DX2 ! ! D36 D(14,3,4,16) -115.0292 -107.2637 -123.3537 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 89.4182 106.6166 60.5248 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -53.4772 -50.1178 -54.2963 estimate D2E/DX2 ! ! D39 D(3,4,5,16) -177.514 170.8908 -179.2689 estimate D2E/DX2 ! ! D40 D(11,4,5,6) -151.6266 -131.4963 176.4163 estimate D2E/DX2 ! ! D41 D(11,4,5,9) 65.4779 71.7693 61.5952 estimate D2E/DX2 ! ! D42 D(11,4,5,16) -58.5588 -67.2221 -63.3774 estimate D2E/DX2 ! ! D43 D(15,4,5,6) -36.4831 -16.1543 -62.3689 estimate D2E/DX2 ! ! D44 D(15,4,5,9) -179.3785 -172.8887 -177.1899 estimate D2E/DX2 ! ! D45 D(15,4,5,16) 56.5847 48.1198 57.8375 estimate D2E/DX2 ! ! D46 D(3,4,11,10) 44.8294 31.4307 54.507 estimate D2E/DX2 ! ! D47 D(3,4,11,22) 164.8575 153.4797 175.9882 estimate D2E/DX2 ! ! D48 D(3,4,11,23) -74.3905 -88.8638 -66.2573 estimate D2E/DX2 ! ! D49 D(5,4,11,10) -49.7172 -48.9393 -61.2396 estimate D2E/DX2 ! ! D50 D(5,4,11,22) 70.311 73.1097 60.2416 estimate D2E/DX2 ! ! D51 D(5,4,11,23) -168.9371 -169.2338 177.996 estimate D2E/DX2 ! ! D52 D(15,4,11,10) -164.0519 -151.4871 178.7765 estimate D2E/DX2 ! ! D53 D(15,4,11,22) -44.0238 -29.4382 -59.7423 estimate D2E/DX2 ! ! D54 D(15,4,11,23) 76.7282 88.2184 58.0122 estimate D2E/DX2 ! ! D55 D(16,4,11,10) -77.4956 -66.0863 -85.9955 estimate D2E/DX2 ! ! D56 D(16,4,11,22) 42.5325 55.9627 35.4857 estimate D2E/DX2 ! ! D57 D(16,4,11,23) 163.2845 173.6192 153.2402 estimate D2E/DX2 ! ! D58 D(3,4,16,5) 3.0374 -9.5144 0.9968 estimate D2E/DX2 ! ! D59 D(11,4,16,5) 118.0656 107.4279 120.9881 estimate D2E/DX2 ! ! D60 D(15,4,16,5) -129.1203 -134.5752 -127.0276 estimate D2E/DX2 ! ! D61 D(4,5,6,7) -141.3916 -157.6634 -119.5467 estimate D2E/DX2 ! ! D62 D(4,5,6,17) 52.0592 22.3577 59.6236 estimate D2E/DX2 ! ! D63 D(9,5,6,7) 3.346 -0.0112 -1.4733 estimate D2E/DX2 ! ! D64 D(9,5,6,17) -163.2032 -179.99 177.6971 estimate D2E/DX2 ! ! D65 D(16,5,6,7) 148.9051 179.9903 119.5929 estimate D2E/DX2 ! ! D66 D(16,5,6,17) -17.6442 0.0115 -61.2368 estimate D2E/DX2 ! ! D67 D(4,5,9,1) -2.3719 -7.2952 -0.0002 estimate D2E/DX2 ! ! D68 D(4,5,9,8) 147.6742 162.4164 118.3877 estimate D2E/DX2 ! ! D69 D(4,5,9,19) -78.0571 -17.5863 -123.2576 estimate D2E/DX2 ! ! D70 D(6,5,9,1) -154.5142 -169.7062 -118.39 estimate D2E/DX2 ! ! D71 D(6,5,9,8) -4.468 0.0054 -0.002 estimate D2E/DX2 ! ! D72 D(6,5,9,19) 129.8007 -179.9973 118.3526 estimate D2E/DX2 ! ! D73 D(6,5,9,20) 139.3632 122.3177 -172.331 estimate D2E/DX2 ! ! D74 D(16,5,9,1) 69.0021 10.2922 123.2565 estimate D2E/DX2 ! ! D75 D(16,5,9,8) -140.9518 -179.9962 -118.3555 estimate D2E/DX2 ! ! D76 D(16,5,9,19) -6.6831 0.0011 -0.0008 estimate D2E/DX2 ! ! D77 D(16,5,9,20) 2.8795 -57.6839 69.3156 estimate D2E/DX2 ! ! D78 D(6,5,16,4) 127.4271 129.6174 121.0323 estimate D2E/DX2 ! ! D79 D(9,5,16,4) -97.5607 -50.3808 -123.1547 estimate D2E/DX2 ! ! D80 D(5,6,7,8) -0.99 0.0126 2.5782 estimate D2E/DX2 ! ! D81 D(17,6,7,8) 166.0572 179.9933 -176.657 estimate D2E/DX2 ! ! D82 D(6,7,8,9) -1.5889 -0.0095 -2.5797 estimate D2E/DX2 ! ! D83 D(6,7,8,18) -170.5195 179.999 176.6529 estimate D2E/DX2 ! ! D84 D(7,8,9,1) 146.883 163.0524 119.5497 estimate D2E/DX2 ! ! D85 D(7,8,9,5) 3.8494 0.0021 1.4768 estimate D2E/DX2 ! ! D86 D(7,8,9,19) -142.5544 -179.9954 -119.5825 estimate D2E/DX2 ! ! D87 D(7,8,9,20) -111.6506 -91.2943 162.74 estimate D2E/DX2 ! ! D88 D(18,8,9,1) -45.8299 -16.9568 -59.6179 estimate D2E/DX2 ! ! D89 D(18,8,9,5) 171.1365 179.9929 -177.6907 estimate D2E/DX2 ! ! D90 D(18,8,9,19) 24.7327 -0.0046 61.2499 estimate D2E/DX2 ! ! D91 D(18,8,9,20) 55.6364 88.6965 -16.4276 estimate D2E/DX2 ! ! D92 D(5,9,20,10) 85.7814 94.4315 71.0085 estimate D2E/DX2 ! ! D93 D(8,9,20,10) -151.6217 -159.0456 -90.6784 estimate D2E/DX2 ! ! D94 D(19,9,20,10) -104.7321 -41.9574 -177.545 estimate D2E/DX2 ! ! D95 D(1,10,11,4) -25.2805 -44.0555 -0.0115 estimate D2E/DX2 ! ! D96 D(1,10,11,22) -144.9169 -166.4738 -120.7913 estimate D2E/DX2 ! ! D97 D(1,10,11,23) 96.1454 75.7848 119.8381 estimate D2E/DX2 ! ! D98 D(20,10,11,4) 95.7512 75.7848 120.7412 estimate D2E/DX2 ! ! D99 D(20,10,11,22) -23.8852 -46.6335 -0.0386 estimate D2E/DX2 ! ! D100 D(20,10,11,23) -142.8228 -164.3749 -119.4092 estimate D2E/DX2 ! ! D101 D(21,10,11,4) -145.1955 -166.4738 -119.883 estimate D2E/DX2 ! ! D102 D(21,10,11,22) 95.1681 71.1079 119.3372 estimate D2E/DX2 ! ! D103 D(21,10,11,23) -23.7696 -46.6335 -0.0333 estimate D2E/DX2 ! ! D104 D(1,10,20,9) 32.0218 23.1181 31.1627 estimate D2E/DX2 ! ! D105 D(11,10,20,9) -94.1974 -98.192 -89.45 estimate D2E/DX2 ! ! D106 D(21,10,20,9) 147.665 142.6306 149.6119 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 -2.719658 1.608148 -0.060380 2 6 0 -2.978375 0.905385 1.150402 3 6 0 -2.969560 -0.507556 1.132935 4 6 0 -2.972894 -1.193652 -0.116296 5 6 0 -1.213505 -0.543065 -0.607882 6 6 0 0.165213 -1.091132 -0.364811 7 8 0 0.982033 0.028936 -0.090830 8 6 0 0.281426 1.247353 -0.152759 9 6 0 -1.100475 0.841664 -0.539311 10 6 0 -3.140017 0.954336 -1.388061 11 6 0 -3.594197 -0.519727 -1.313802 12 1 0 -2.672522 2.677488 -0.175082 13 1 0 -3.068841 1.434159 2.078441 14 1 0 -2.948718 -1.060688 2.050889 15 1 0 -3.030657 -2.267380 -0.167270 16 1 0 -1.725006 -1.128145 -1.277165 17 8 0 0.566586 -2.183493 -0.601976 18 8 0 0.829185 2.300522 -0.114770 19 1 0 -1.430993 1.616793 -1.204110 20 1 0 -2.309628 0.998046 -2.052208 21 1 0 -3.957176 1.549607 -1.774866 22 1 0 -3.280191 -1.040550 -2.210751 23 1 0 -4.677383 -0.526777 -1.251407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423659 0.000000 3 C 2.441855 1.413076 0.000000 4 C 2.813777 2.451634 1.425242 0.000000 5 C 2.682531 2.881725 2.472940 1.939167 0.000000 6 C 3.962483 4.020459 3.522869 3.149601 1.503437 7 O 4.024594 4.241892 4.171392 4.139664 2.326997 8 C 3.024105 3.527247 3.911729 4.068222 2.376458 9 C 1.854353 2.526994 2.847855 2.797750 1.391025 10 C 1.538476 2.544075 2.919178 2.501833 2.561706 11 C 2.619874 2.912471 2.525241 1.508050 2.483257 12 H 1.076506 2.234011 3.455957 3.883221 3.562023 13 H 2.174111 1.071934 2.161966 3.425123 3.816807 14 H 3.410662 2.162683 1.071928 2.171394 3.216824 15 H 3.889456 3.435903 2.188892 1.076488 2.543510 16 H 3.155503 3.405769 2.782557 1.705618 1.025618 17 O 5.046709 5.017842 4.280539 3.707235 2.420694 18 O 3.616162 4.247892 4.885953 5.163823 3.535779 19 H 1.723035 2.905894 3.513093 3.385174 2.251172 20 H 2.123141 3.272999 3.584338 2.998536 2.379619 21 H 2.115264 3.151233 3.696297 3.353377 3.642645 22 H 3.457441 3.895524 3.400118 2.122407 2.662306 23 H 3.131955 3.272064 2.932936 2.153713 3.523186 6 7 8 9 10 6 C 0.000000 7 O 1.413086 0.000000 8 C 2.350953 1.406849 0.000000 9 C 2.316919 2.280023 1.491193 0.000000 10 C 4.019393 4.419329 3.649397 2.211968 0.000000 11 C 3.919216 4.768498 4.414866 2.944804 1.544233 12 H 4.721359 4.514167 3.282011 2.444227 2.158499 13 H 4.775529 4.805202 4.029571 3.328384 3.500276 14 H 3.941205 4.607064 4.540589 3.707301 3.990400 15 H 3.411183 4.623915 4.829436 3.678338 3.446991 16 H 2.099211 3.174002 3.306516 2.194223 2.520175 17 O 1.187687 2.308399 3.471860 3.454648 4.919635 18 O 3.465068 2.276849 1.187708 2.456032 4.380417 19 H 3.253483 3.095703 2.043087 1.073324 1.842132 20 H 3.651959 3.952367 3.222362 1.943029 1.064212 21 H 5.094688 5.435458 4.548443 3.191946 1.082458 22 H 3.909074 4.878977 4.706904 3.329805 2.162415 23 H 4.955329 5.803856 5.379995 3.895379 2.139128 11 12 13 14 15 11 C 0.000000 12 H 3.516866 0.000000 13 H 3.949808 2.604093 0.000000 14 H 3.468491 4.359494 2.497889 0.000000 15 H 2.164811 4.957826 4.329673 2.526469 0.000000 16 H 1.966059 4.073723 4.430732 3.546542 2.057777 17 O 4.537282 5.856893 5.786914 4.544859 3.624384 18 O 5.381245 3.522456 4.555806 5.500943 5.980541 19 H 3.042401 1.930121 3.673015 4.479666 4.326750 20 H 2.121083 2.544763 4.222424 4.634892 3.838735 21 H 2.150925 2.341315 3.956065 4.739940 4.244078 22 H 1.083685 4.282174 4.956412 4.274559 2.396496 23 H 1.085005 3.930045 4.185758 3.765435 2.629973 16 17 18 19 20 16 H 0.000000 17 O 2.611711 0.000000 18 O 4.430668 4.518044 0.000000 19 H 2.761606 4.335327 2.600490 0.000000 20 H 2.337341 4.527468 3.911810 1.368984 0.000000 21 H 3.521455 5.981315 5.121430 2.590729 1.759419 22 H 1.816000 4.323444 5.695865 3.390329 2.263405 23 H 3.013111 5.537660 6.293478 3.890525 2.927906 21 22 23 21 H 0.000000 22 H 2.712419 0.000000 23 H 2.259221 1.771002 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 1.309679 -1.486824 0.071258 2 6 0 1.567551 -0.912768 1.348273 3 6 0 1.568174 0.494641 1.474694 4 6 0 1.581717 1.304265 0.301817 5 6 0 -0.179695 0.719504 -0.260191 6 6 0 -1.555841 1.249694 0.032116 7 8 0 -2.381295 0.113346 0.187519 8 6 0 -1.688500 -1.097351 0.004570 9 6 0 -0.302203 -0.664183 -0.333370 10 6 0 1.740376 -0.704272 -1.181348 11 6 0 2.203967 0.751343 -0.955679 12 1 0 1.255983 -2.538579 -0.151883 13 1 0 1.650303 -1.533866 2.218004 14 1 0 1.546833 0.951617 2.444099 15 1 0 1.646820 2.377173 0.360631 16 1 0 0.338700 1.366037 -0.864471 17 8 0 -1.948891 2.363323 -0.094158 18 8 0 -2.243389 -2.145031 -0.066949 19 1 0 0.026185 -1.369944 -1.072347 20 1 0 0.912736 -0.674310 -1.849676 21 1 0 2.555320 -1.262834 -1.623601 22 1 0 1.897489 1.362942 -1.796149 23 1 0 3.286882 0.744370 -0.888734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2418441 0.7970549 0.6049256 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.3702454434 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.23D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.451644536 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0013 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.50943 -20.47014 -20.46921 -11.35233 -11.34798 Alpha occ. eigenvalues -- -11.25653 -11.24569 -11.21583 -11.21225 -11.21187 Alpha occ. eigenvalues -- -11.20453 -11.19989 -11.19810 -1.48739 -1.43832 Alpha occ. eigenvalues -- -1.38122 -1.21804 -1.10063 -1.08094 -1.05616 Alpha occ. eigenvalues -- -0.93931 -0.89306 -0.87515 -0.83632 -0.80159 Alpha occ. eigenvalues -- -0.75554 -0.71717 -0.70071 -0.67285 -0.66651 Alpha occ. eigenvalues -- -0.64798 -0.63187 -0.63050 -0.61952 -0.61562 Alpha occ. eigenvalues -- -0.58931 -0.56059 -0.55525 -0.52954 -0.51011 Alpha occ. eigenvalues -- -0.50274 -0.49784 -0.45838 -0.45211 -0.42216 Alpha occ. eigenvalues -- -0.35512 -0.32495 Alpha virt. eigenvalues -- 0.09138 0.11366 0.19137 0.22450 0.23562 Alpha virt. eigenvalues -- 0.24244 0.26659 0.28065 0.29787 0.30680 Alpha virt. eigenvalues -- 0.31946 0.33837 0.35068 0.35393 0.37062 Alpha virt. eigenvalues -- 0.38964 0.39760 0.41549 0.44755 0.47249 Alpha virt. eigenvalues -- 0.48535 0.50004 0.56541 0.59117 0.62160 Alpha virt. eigenvalues -- 0.65574 0.66752 0.69629 0.85516 0.88224 Alpha virt. eigenvalues -- 0.90710 0.92703 0.93228 0.94882 0.98117 Alpha virt. eigenvalues -- 0.98619 1.00381 1.01130 1.02770 1.03120 Alpha virt. eigenvalues -- 1.06198 1.06966 1.09790 1.11229 1.11569 Alpha virt. eigenvalues -- 1.14129 1.16173 1.17438 1.22497 1.24182 Alpha virt. eigenvalues -- 1.27220 1.28519 1.28910 1.30401 1.31806 Alpha virt. eigenvalues -- 1.33867 1.35148 1.36390 1.37622 1.38464 Alpha virt. eigenvalues -- 1.42020 1.43165 1.49590 1.56557 1.58412 Alpha virt. eigenvalues -- 1.63127 1.68027 1.70268 1.72956 1.77649 Alpha virt. eigenvalues -- 1.83348 1.86987 1.92318 1.94545 1.95018 Alpha virt. eigenvalues -- 1.95920 2.01194 2.02432 2.08602 2.10360 Alpha virt. eigenvalues -- 2.15783 2.22251 2.35020 2.46659 2.60115 Alpha virt. eigenvalues -- 2.69762 2.98971 3.50891 3.78827 3.86560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.734680 0.315959 -0.081014 -0.040981 -0.041344 0.000101 2 C 0.315959 5.217443 0.542902 -0.089060 -0.029214 -0.000139 3 C -0.081014 0.542902 5.230253 0.320833 -0.088251 0.000303 4 C -0.040981 -0.089060 0.320833 5.725236 0.095862 0.005488 5 C -0.041344 -0.029214 -0.088251 0.095862 6.197404 0.158330 6 C 0.000101 -0.000139 0.000303 0.005488 0.158330 4.301848 7 O 0.000364 -0.000035 -0.000074 0.000199 -0.112846 0.211905 8 C 0.009566 0.000141 -0.000388 -0.000299 -0.050806 -0.078348 9 C 0.097917 -0.083719 -0.045185 -0.022775 0.174520 -0.065912 10 C 0.238105 -0.087281 0.013941 -0.080382 -0.039691 -0.000344 11 C -0.055788 0.009761 -0.093832 0.237210 -0.100867 0.000042 12 H 0.403739 -0.015354 0.001626 -0.000147 0.000995 -0.000008 13 H -0.037532 0.401380 -0.029032 0.002374 0.000013 -0.000007 14 H 0.002219 -0.028347 0.401519 -0.038132 0.002112 0.000099 15 H -0.000162 0.001711 -0.023050 0.400813 -0.012867 0.000231 16 H 0.006744 -0.000832 0.002615 -0.077695 0.372882 -0.030254 17 O -0.000003 -0.000001 0.000031 -0.000206 -0.092377 0.574464 18 O -0.000329 0.000012 0.000002 -0.000001 0.002501 -0.000602 19 H -0.097322 0.004152 -0.000895 0.005121 -0.018863 0.002895 20 H -0.066269 0.005219 -0.000388 0.004243 -0.008722 -0.000178 21 H -0.042617 0.002188 -0.000270 0.003161 0.000504 0.000002 22 H 0.003569 -0.000540 0.004485 -0.055994 -0.004420 -0.000074 23 H 0.001594 0.000966 0.000304 -0.035163 0.003698 -0.000014 7 8 9 10 11 12 1 C 0.000364 0.009566 0.097917 0.238105 -0.055788 0.403739 2 C -0.000035 0.000141 -0.083719 -0.087281 0.009761 -0.015354 3 C -0.000074 -0.000388 -0.045185 0.013941 -0.093832 0.001626 4 C 0.000199 -0.000299 -0.022775 -0.080382 0.237210 -0.000147 5 C -0.112846 -0.050806 0.174520 -0.039691 -0.100867 0.000995 6 C 0.211905 -0.078348 -0.065912 -0.000344 0.000042 -0.000008 7 O 8.623676 0.191092 -0.113759 -0.000103 -0.000016 -0.000002 8 C 0.191092 4.352207 0.101600 0.004214 -0.000193 0.000226 9 C -0.113759 0.101600 6.376916 -0.237380 0.010338 -0.021730 10 C -0.000103 0.004214 -0.237380 5.782040 0.213389 -0.039500 11 C -0.000016 -0.000193 0.010338 0.213389 5.545954 0.001861 12 H -0.000002 0.000226 -0.021730 -0.039500 0.001861 0.390037 13 H 0.000000 0.000046 0.000508 0.001599 0.000058 -0.000948 14 H -0.000001 -0.000011 0.000292 0.000039 0.001357 -0.000022 15 H 0.000000 -0.000010 0.000406 0.003038 -0.036769 0.000002 16 H 0.001859 0.002393 -0.024119 -0.004439 -0.027829 -0.000063 17 O -0.040118 -0.000404 0.003016 -0.000004 -0.000019 0.000000 18 O -0.045311 0.595002 -0.088211 -0.000058 0.000000 0.000161 19 H 0.002416 -0.045948 0.408940 -0.069905 0.001524 -0.001976 20 H -0.000089 0.001916 -0.048698 0.427882 -0.049894 0.000522 21 H 0.000000 -0.000077 0.006673 0.399103 -0.032326 -0.002689 22 H -0.000001 0.000001 0.000694 -0.042975 0.391207 -0.000023 23 H 0.000000 0.000004 -0.000184 -0.042179 0.395703 -0.000031 13 14 15 16 17 18 1 C -0.037532 0.002219 -0.000162 0.006744 -0.000003 -0.000329 2 C 0.401380 -0.028347 0.001711 -0.000832 -0.000001 0.000012 3 C -0.029032 0.401519 -0.023050 0.002615 0.000031 0.000002 4 C 0.002374 -0.038132 0.400813 -0.077695 -0.000206 -0.000001 5 C 0.000013 0.002112 -0.012867 0.372882 -0.092377 0.002501 6 C -0.000007 0.000099 0.000231 -0.030254 0.574464 -0.000602 7 O 0.000000 -0.000001 0.000000 0.001859 -0.040118 -0.045311 8 C 0.000046 -0.000011 -0.000010 0.002393 -0.000404 0.595002 9 C 0.000508 0.000292 0.000406 -0.024119 0.003016 -0.088211 10 C 0.001599 0.000039 0.003038 -0.004439 -0.000004 -0.000058 11 C 0.000058 0.001357 -0.036769 -0.027829 -0.000019 0.000000 12 H -0.000948 -0.000022 0.000002 -0.000063 0.000000 0.000161 13 H 0.412205 -0.001415 -0.000020 0.000002 0.000000 0.000001 14 H -0.001415 0.407031 -0.001200 -0.000123 0.000001 0.000000 15 H -0.000020 -0.001200 0.392041 -0.003327 0.000105 0.000000 16 H 0.000002 -0.000123 -0.003327 0.424651 0.001311 0.000000 17 O 0.000000 0.000001 0.000105 0.001311 8.133230 -0.000001 18 O 0.000001 0.000000 0.000000 0.000000 -0.000001 8.112450 19 H -0.000089 0.000008 -0.000011 -0.003029 0.000011 0.003344 20 H -0.000027 -0.000002 -0.000096 -0.000906 -0.000002 -0.000092 21 H -0.000030 0.000000 -0.000026 0.000130 0.000000 0.000000 22 H 0.000000 -0.000016 -0.001961 0.007983 -0.000007 0.000000 23 H -0.000013 0.000004 -0.000739 0.001195 0.000000 0.000000 19 20 21 22 23 1 C -0.097322 -0.066269 -0.042617 0.003569 0.001594 2 C 0.004152 0.005219 0.002188 -0.000540 0.000966 3 C -0.000895 -0.000388 -0.000270 0.004485 0.000304 4 C 0.005121 0.004243 0.003161 -0.055994 -0.035163 5 C -0.018863 -0.008722 0.000504 -0.004420 0.003698 6 C 0.002895 -0.000178 0.000002 -0.000074 -0.000014 7 O 0.002416 -0.000089 0.000000 -0.000001 0.000000 8 C -0.045948 0.001916 -0.000077 0.000001 0.000004 9 C 0.408940 -0.048698 0.006673 0.000694 -0.000184 10 C -0.069905 0.427882 0.399103 -0.042975 -0.042179 11 C 0.001524 -0.049894 -0.032326 0.391207 0.395703 12 H -0.001976 0.000522 -0.002689 -0.000023 -0.000031 13 H -0.000089 -0.000027 -0.000030 0.000000 -0.000013 14 H 0.000008 -0.000002 0.000000 -0.000016 0.000004 15 H -0.000011 -0.000096 -0.000026 -0.001961 -0.000739 16 H -0.003029 -0.000906 0.000130 0.007983 0.001195 17 O 0.000011 -0.000002 0.000000 -0.000007 0.000000 18 O 0.003344 -0.000092 0.000000 0.000000 0.000000 19 H 0.481252 -0.006176 0.002958 -0.000333 0.000002 20 H -0.006176 0.497863 -0.023059 -0.003817 0.002544 21 H 0.002958 -0.023059 0.453338 0.000436 -0.004722 22 H -0.000333 -0.003817 0.000436 0.474283 -0.017170 23 H 0.000002 0.002544 -0.004722 -0.017170 0.435800 Mulliken charges: 1 1 C -0.351194 2 C -0.167312 3 C -0.156437 4 C -0.359703 5 C -0.408554 6 C 0.920174 7 O -0.719156 8 C 0.918075 9 C -0.430148 10 C -0.439108 11 C -0.410872 12 H 0.283324 13 H 0.250929 14 H 0.254585 15 H 0.281891 16 H 0.350850 17 O -0.579027 18 O -0.578867 19 H 0.331926 20 H 0.268226 21 H 0.237323 22 H 0.244673 23 H 0.258403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067870 2 C 0.083617 3 C 0.098148 4 C -0.077812 5 C -0.057704 6 C 0.920174 7 O -0.719156 8 C 0.918075 9 C -0.098222 10 C 0.066441 11 C 0.092203 17 O -0.579027 18 O -0.578867 Electronic spatial extent (au): = 1998.6381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.7952 Y= -0.1376 Z= -0.9056 Tot= 7.8488 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.1195 YY= -83.0091 ZZ= -71.8606 XY= 1.1143 XZ= -1.4542 YZ= 0.8562 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1231 YY= -1.0127 ZZ= 10.1358 XY= 1.1143 XZ= -1.4542 YZ= 0.8562 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.0574 YYY= -6.3312 ZZZ= 5.4023 XYY= 40.1580 XXY= 6.0219 XXZ= -8.2363 XZZ= -5.6504 YZZ= 0.6210 YYZ= 0.9902 XYZ= -0.2428 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1500.0202 YYYY= -862.2041 ZZZZ= -349.2170 XXXY= -1.4068 XXXZ= -24.2326 YYYX= 7.4917 YYYZ= 4.5912 ZZZX= 8.3073 ZZZY= -1.7744 XXYY= -429.2260 XXZZ= -284.3981 YYZZ= -180.6625 XXYZ= 1.6041 YYXZ= -4.2906 ZZXY= -0.0251 N-N= 8.153702454434D+02 E-N=-3.047453452320D+03 KE= 6.046462533349D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015031692 -0.052824952 -0.001719961 2 6 -0.016088088 -0.048343533 0.010127914 3 6 -0.036323869 0.052573833 0.006586547 4 6 0.013467706 0.022610965 0.035688058 5 6 0.024198276 -0.035678580 0.004632341 6 6 -0.015822570 0.030159950 -0.009227491 7 8 0.009312621 -0.014482542 0.011165345 8 6 -0.000740550 -0.040644331 0.000347132 9 6 0.018130837 0.094158049 0.012826851 10 6 -0.079207910 0.006248148 -0.018833053 11 6 -0.020200779 0.016441561 0.008319914 12 1 0.002186756 -0.001025930 0.014818785 13 1 0.007006953 -0.001342049 0.000484305 14 1 0.000152047 0.000798743 -0.000254577 15 1 0.009681468 0.000540652 0.008329882 16 1 0.030644965 -0.003788238 -0.058760786 17 8 0.010013710 -0.004148785 0.013140801 18 8 -0.003078749 0.002740184 0.007649597 19 1 0.064256631 -0.017302736 -0.015350799 20 1 -0.023908216 0.002828331 -0.024654854 21 1 -0.003554815 -0.002990692 -0.006655011 22 1 -0.006657104 0.001444576 -0.001885216 23 1 0.001498989 -0.007972625 0.003224277 ------------------------------------------------------------------- Cartesian Forces: Max 0.094158049 RMS 0.025549092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063183128 RMS 0.011158612 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 --- 0.01022 0.01058 0.01230 0.01289 0.01555 Eigenvalues --- 0.01815 0.01848 0.01993 0.02344 0.02547 Eigenvalues --- 0.02626 0.02919 0.03481 0.03676 0.03913 Eigenvalues --- 0.04221 0.04504 0.04688 0.05237 0.05501 Eigenvalues --- 0.05644 0.06208 0.06437 0.06764 0.07049 Eigenvalues --- 0.07428 0.07874 0.08526 0.09116 0.09735 Eigenvalues --- 0.10157 0.11304 0.14026 0.14882 0.15863 Eigenvalues --- 0.15998 0.16598 0.19902 0.22614 0.24068 Eigenvalues --- 0.24225 0.25350 0.28672 0.30772 0.31208 Eigenvalues --- 0.33030 0.33429 0.35396 0.35553 0.35679 Eigenvalues --- 0.35699 0.36420 0.36422 0.36813 0.36987 Eigenvalues --- 0.36987 0.37192 0.37676 0.42118 0.42815 Eigenvalues --- 0.43629 1.11250 1.112621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D66 D64 D62 D81 D65 1 0.49929 0.49302 0.48599 -0.47911 0.05018 D80 D63 A30 D89 A29 1 -0.04732 0.04390 -0.04378 0.04286 -0.03881 QST in optimization variable space. Eigenvectors 1 and 17 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03496 0.03496 0.07131 0.04504 2 R2 -0.12549 -0.12549 0.00293 0.01058 3 R3 0.00447 0.00447 0.00927 0.01230 4 R4 0.00129 0.00129 0.00822 0.01289 5 R5 -0.03512 -0.03512 0.00406 0.01555 6 R6 -0.00038 -0.00038 -0.00576 0.01815 7 R7 0.03675 0.03675 0.00274 0.01848 8 R8 -0.00038 -0.00038 -0.00110 0.01993 9 R9 -0.13602 -0.13602 0.00855 0.02344 10 R10 0.01177 0.01177 0.00002 0.02547 11 R11 0.00128 0.00128 0.00516 0.02626 12 R12 0.18287 0.18287 -0.00740 0.02919 13 R13 0.00145 0.00145 0.00140 0.03481 14 R14 0.02674 0.02674 -0.00492 0.03676 15 R15 0.01086 0.01086 0.00526 0.03913 16 R16 0.01049 0.01049 0.00892 0.04221 17 R17 0.00065 0.00065 -0.00484 0.01022 18 R18 0.00824 0.00824 0.00273 0.04688 19 R19 -0.00302 -0.00302 0.01404 0.05237 20 R20 0.00066 0.00066 0.00532 0.05501 21 R21 0.00334 0.00334 -0.00176 0.05644 22 R22 0.30649 0.30649 0.00541 0.06208 23 R23 0.01028 0.01028 -0.00457 0.06437 24 R24 -0.00047 -0.00047 -0.00404 0.06764 25 R25 -0.00035 -0.00035 0.01374 0.07049 26 R26 0.00014 0.00014 -0.00129 0.07428 27 R27 -0.00136 -0.00136 -0.01845 0.07874 28 A1 0.02052 0.02052 -0.00538 0.08526 29 A2 -0.01606 -0.01606 0.01858 0.09116 30 A3 -0.01771 -0.01771 0.01086 0.09735 31 A4 0.08060 0.08060 0.00971 0.10157 32 A5 0.00353 0.00353 0.02823 0.11304 33 A6 -0.01158 -0.01158 -0.00847 0.14026 34 A7 -0.01128 -0.01128 -0.00525 0.14882 35 A8 0.00011 0.00011 -0.00220 0.15863 36 A9 0.01087 0.01087 -0.00058 0.15998 37 A10 -0.00784 -0.00784 0.00552 0.16598 38 A11 0.00949 0.00949 0.01270 0.19902 39 A12 -0.00168 -0.00168 0.00850 0.22614 40 A13 0.02933 0.02933 0.00890 0.24068 41 A14 -0.02074 -0.02074 0.00289 0.24225 42 A15 -0.01800 -0.01800 0.00033 0.25350 43 A16 0.04919 0.04919 0.01525 0.28672 44 A17 0.05830 0.05830 0.00045 0.30772 45 A18 0.00475 0.00475 0.00750 0.31208 46 A19 -0.00903 -0.00903 -0.00840 0.33030 47 A20 0.04134 0.04134 -0.01533 0.33429 48 A21 -0.00083 -0.00083 -0.00059 0.35396 49 A22 -0.02851 -0.02851 -0.00053 0.35553 50 A23 -0.00584 -0.00584 0.00287 0.35679 51 A24 0.15389 0.15389 0.00177 0.35699 52 A25 -0.00749 -0.00749 -0.00132 0.36420 53 A26 -0.02701 -0.02701 -0.00075 0.36422 54 A27 -0.04461 -0.04461 -0.01151 0.36813 55 A28 -0.00180 -0.00180 -0.00041 0.36987 56 A29 -0.00059 -0.00059 -0.00030 0.36987 57 A30 0.00312 0.00312 -0.00406 0.37192 58 A31 0.00938 0.00938 -0.01398 0.37676 59 A32 -0.00922 -0.00922 0.01651 0.42118 60 A33 0.00278 0.00278 -0.01133 0.42815 61 A34 0.00449 0.00449 -0.00883 0.43629 62 A35 0.01304 0.01304 0.00061 1.11250 63 A36 -0.07221 -0.07221 0.00226 1.11262 64 A37 0.14911 0.14911 0.000001000.00000 65 A38 0.00857 0.00857 0.000001000.00000 66 A39 -0.05501 -0.05501 0.000001000.00000 67 A40 0.03804 0.03804 0.000001000.00000 68 A41 -0.02134 -0.02134 0.000001000.00000 69 A42 0.07650 0.07650 0.000001000.00000 70 A43 -0.04986 -0.04986 0.000001000.00000 71 A44 -0.00312 -0.00312 0.000001000.00000 72 A45 0.00958 0.00958 0.000001000.00000 73 A46 -0.00318 -0.00318 0.000001000.00000 74 A47 -0.01065 -0.01065 0.000001000.00000 75 A48 0.00617 0.00617 0.000001000.00000 76 A49 0.00162 0.00162 0.000001000.00000 77 A50 -0.00503 -0.00503 0.000001000.00000 78 A51 0.00054 0.00054 0.000001000.00000 79 A52 -0.00013 -0.00013 0.000001000.00000 80 A53 -0.00190 -0.00190 0.000001000.00000 81 A54 0.00553 0.00553 0.000001000.00000 82 A55 0.00099 0.00099 0.000001000.00000 83 A56 -0.17423 -0.17423 0.000001000.00000 84 A57 -0.09243 -0.09243 0.000001000.00000 85 D1 0.01004 0.01004 0.000001000.00000 86 D2 0.00790 0.00790 0.000001000.00000 87 D3 0.11090 0.11090 0.000001000.00000 88 D4 0.10876 0.10876 0.000001000.00000 89 D5 -0.00297 -0.00297 0.000001000.00000 90 D6 -0.00511 -0.00511 0.000001000.00000 91 D7 -0.01596 -0.01596 0.000001000.00000 92 D8 0.06501 0.06501 0.000001000.00000 93 D9 -0.06022 -0.06022 0.000001000.00000 94 D10 -0.00703 -0.00703 0.000001000.00000 95 D11 0.07394 0.07394 0.000001000.00000 96 D12 -0.05129 -0.05129 0.000001000.00000 97 D13 -0.02139 -0.02139 0.000001000.00000 98 D14 0.05959 0.05959 0.000001000.00000 99 D15 -0.06565 -0.06565 0.000001000.00000 100 D16 -0.16000 -0.16000 0.000001000.00000 101 D17 -0.15141 -0.15141 0.000001000.00000 102 D18 -0.15647 -0.15647 0.000001000.00000 103 D19 -0.09273 -0.09273 0.000001000.00000 104 D20 -0.08413 -0.08413 0.000001000.00000 105 D21 -0.08919 -0.08919 0.000001000.00000 106 D22 -0.06179 -0.06179 0.000001000.00000 107 D23 -0.05319 -0.05319 0.000001000.00000 108 D24 -0.05825 -0.05825 0.000001000.00000 109 D25 0.02573 0.02573 0.000001000.00000 110 D26 0.02292 0.02292 0.000001000.00000 111 D27 0.02861 0.02861 0.000001000.00000 112 D28 0.02580 0.02580 0.000001000.00000 113 D29 -0.02331 -0.02331 0.000001000.00000 114 D30 -0.10443 -0.10443 0.000001000.00000 115 D31 -0.00326 -0.00326 0.000001000.00000 116 D32 -0.03547 -0.03547 0.000001000.00000 117 D33 -0.02059 -0.02059 0.000001000.00000 118 D34 -0.10171 -0.10171 0.000001000.00000 119 D35 -0.00054 -0.00054 0.000001000.00000 120 D36 -0.03275 -0.03275 0.000001000.00000 121 D37 -0.09366 -0.09366 0.000001000.00000 122 D38 -0.00994 -0.00994 0.000001000.00000 123 D39 0.01590 0.01590 0.000001000.00000 124 D40 -0.10813 -0.10813 0.000001000.00000 125 D41 -0.02441 -0.02441 0.000001000.00000 126 D42 0.00144 0.00144 0.000001000.00000 127 D43 -0.09066 -0.09066 0.000001000.00000 128 D44 -0.00694 -0.00694 0.000001000.00000 129 D45 0.01891 0.01891 0.000001000.00000 130 D46 0.04633 0.04633 0.000001000.00000 131 D47 0.04128 0.04128 0.000001000.00000 132 D48 0.04278 0.04278 0.000001000.00000 133 D49 -0.01810 -0.01810 0.000001000.00000 134 D50 -0.02314 -0.02314 0.000001000.00000 135 D51 -0.02164 -0.02164 0.000001000.00000 136 D52 -0.04878 -0.04878 0.000001000.00000 137 D53 -0.05383 -0.05383 0.000001000.00000 138 D54 -0.05232 -0.05232 0.000001000.00000 139 D55 -0.02909 -0.02909 0.000001000.00000 140 D56 -0.03414 -0.03414 0.000001000.00000 141 D57 -0.03264 -0.03264 0.000001000.00000 142 D58 0.02119 0.02119 0.000001000.00000 143 D59 0.02467 0.02467 0.000001000.00000 144 D60 0.01296 0.01296 0.000001000.00000 145 D61 0.08133 0.08133 0.000001000.00000 146 D62 0.07767 0.07767 0.000001000.00000 147 D63 0.00285 0.00285 0.000001000.00000 148 D64 -0.00081 -0.00081 0.000001000.00000 149 D65 -0.10177 -0.10177 0.000001000.00000 150 D66 -0.10543 -0.10543 0.000001000.00000 151 D67 0.02003 0.02003 0.000001000.00000 152 D68 -0.07783 -0.07783 0.000001000.00000 153 D69 -0.18240 -0.18240 0.000001000.00000 154 D70 0.09092 0.09092 0.000001000.00000 155 D71 -0.00693 -0.00693 0.000001000.00000 156 D72 -0.11151 -0.11151 0.000001000.00000 157 D73 0.11259 0.11259 0.000001000.00000 158 D74 0.21018 0.21018 0.000001000.00000 159 D75 0.11232 0.11232 0.000001000.00000 160 D76 0.00775 0.00775 0.000001000.00000 161 D77 0.23184 0.23184 0.000001000.00000 162 D78 -0.01244 -0.01244 0.000001000.00000 163 D79 -0.12992 -0.12992 0.000001000.00000 164 D80 0.00136 0.00136 0.000001000.00000 165 D81 0.00427 0.00427 0.000001000.00000 166 D82 -0.00533 -0.00533 0.000001000.00000 167 D83 0.00319 0.00319 0.000001000.00000 168 D84 -0.07258 -0.07258 0.000001000.00000 169 D85 0.00746 0.00746 0.000001000.00000 170 D86 0.10391 0.10391 0.000001000.00000 171 D87 -0.14899 -0.14899 0.000001000.00000 172 D88 -0.08293 -0.08293 0.000001000.00000 173 D89 -0.00290 -0.00290 0.000001000.00000 174 D90 0.09356 0.09356 0.000001000.00000 175 D91 -0.15934 -0.15934 0.000001000.00000 176 D92 -0.02972 -0.02972 0.000001000.00000 177 D93 0.09265 0.09265 0.000001000.00000 178 D94 -0.29558 -0.29558 0.000001000.00000 179 D95 0.08201 0.08201 0.000001000.00000 180 D96 0.08563 0.08563 0.000001000.00000 181 D97 0.08231 0.08231 0.000001000.00000 182 D98 0.08421 0.08421 0.000001000.00000 183 D99 0.08783 0.08783 0.000001000.00000 184 D100 0.08451 0.08451 0.000001000.00000 185 D101 0.08354 0.08354 0.000001000.00000 186 D102 0.08715 0.08715 0.000001000.00000 187 D103 0.08383 0.08383 0.000001000.00000 188 D104 0.01105 0.01105 0.000001000.00000 189 D105 0.01559 0.01559 0.000001000.00000 190 D106 0.01351 0.01351 0.000001000.00000 RFO step: Lambda0=9.730764704D-02 Lambda=-3.36079341D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.03602931 RMS(Int)= 0.00152659 Iteration 2 RMS(Cart)= 0.00120147 RMS(Int)= 0.00101122 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00101121 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69033 0.00846 0.00000 -0.01788 -0.01773 2.67260 R2 3.50422 0.02547 0.00000 0.11575 0.11564 3.61986 R3 2.90730 0.00904 0.00000 0.01067 0.01101 2.91831 R4 2.03430 -0.00250 0.00000 -0.00204 -0.00204 2.03226 R5 2.67033 -0.06118 0.00000 -0.00925 -0.00934 2.66099 R6 2.02566 -0.00083 0.00000 -0.00020 -0.00020 2.02546 R7 2.69332 -0.00117 0.00000 -0.02393 -0.02418 2.66914 R8 2.02565 -0.00063 0.00000 -0.00009 -0.00009 2.02556 R9 3.66450 0.01918 0.00000 0.11714 0.11523 3.77973 R10 2.84980 0.01575 0.00000 0.00478 0.00551 2.85531 R11 2.03427 -0.00145 0.00000 -0.00150 -0.00150 2.03277 R12 3.22315 0.03543 0.00000 -0.06404 -0.06334 3.15982 R13 2.84108 -0.00500 0.00000 -0.00475 -0.00474 2.83634 R14 2.62866 0.00838 0.00000 -0.00814 -0.00768 2.62098 R15 1.93814 0.01582 0.00000 0.00317 0.00475 1.94289 R16 2.67035 -0.01010 0.00000 -0.01292 -0.01344 2.65690 R17 2.24440 0.00458 0.00000 0.00044 0.00044 2.24485 R18 2.65856 0.00225 0.00000 -0.00468 -0.00502 2.65354 R19 2.81795 -0.00366 0.00000 0.00227 0.00259 2.82054 R20 2.24444 0.00125 0.00000 -0.00015 -0.00015 2.24429 R21 2.02829 -0.02277 0.00000 -0.01353 -0.01353 2.01475 R22 3.67179 0.06318 0.00000 -0.09866 -0.09986 3.57193 R23 2.91818 -0.00713 0.00000 -0.00951 -0.00917 2.90901 R24 2.01107 0.01943 0.00000 0.01535 0.01693 2.02800 R25 2.04555 0.00342 0.00000 0.00199 0.00199 2.04754 R26 2.04787 -0.00106 0.00000 -0.00064 -0.00064 2.04723 R27 2.05036 -0.00126 0.00000 0.00014 0.00014 2.05050 A1 1.74599 0.00215 0.00000 -0.01015 -0.01007 1.73591 A2 2.06520 0.00016 0.00000 0.01653 0.01622 2.08142 A3 2.20052 -0.00841 0.00000 -0.01168 -0.01257 2.18795 A4 1.41014 0.02150 0.00000 -0.01746 -0.01846 1.39168 A5 1.92286 -0.00700 0.00000 -0.00908 -0.00833 1.91454 A6 1.92001 0.00294 0.00000 0.01547 0.01569 1.93570 A7 2.07366 0.00566 0.00000 0.00642 0.00635 2.08001 A8 2.10382 -0.00197 0.00000 0.00047 0.00046 2.10428 A9 2.09957 -0.00408 0.00000 -0.00822 -0.00821 2.09135 A10 2.08537 0.00341 0.00000 0.00169 0.00118 2.08655 A11 2.10076 -0.00227 0.00000 -0.00501 -0.00482 2.09594 A12 2.09699 -0.00119 0.00000 0.00314 0.00333 2.10031 A13 1.62940 0.00623 0.00000 -0.00706 -0.00639 1.62301 A14 2.07356 -0.00657 0.00000 0.00456 0.00429 2.07785 A15 2.11974 -0.00236 0.00000 0.00045 0.00009 2.11983 A16 2.18507 0.00757 0.00000 -0.02219 -0.02318 2.16188 A17 1.59336 0.01531 0.00000 -0.01010 -0.01083 1.58254 A18 1.95122 -0.00853 0.00000 -0.01722 -0.01727 1.93396 A19 1.96712 0.00211 0.00000 0.01310 0.01310 1.98022 A20 1.31171 0.01369 0.00000 -0.00102 -0.00071 1.31100 A21 1.61615 -0.00623 0.00000 -0.00391 -0.00331 1.61284 A22 2.30330 0.00039 0.00000 0.01181 0.01096 2.31426 A23 1.97709 -0.00547 0.00000 -0.00498 -0.00495 1.97213 A24 1.07191 0.00942 0.00000 -0.08460 -0.08338 0.98853 A25 1.85501 0.00042 0.00000 0.00879 0.00908 1.86410 A26 1.93360 0.00024 0.00000 0.01991 0.01953 1.95313 A27 2.26605 -0.00195 0.00000 0.02553 0.02217 2.28821 A28 1.84677 0.00781 0.00000 0.00689 0.00686 1.85363 A29 2.23053 0.01013 0.00000 0.01176 0.01146 2.24199 A30 2.18022 -0.01554 0.00000 -0.00966 -0.01014 2.17007 A31 1.97151 -0.00846 0.00000 -0.01486 -0.01495 1.95656 A32 1.81037 0.00994 0.00000 0.01883 0.01926 1.82963 A33 2.13753 -0.00215 0.00000 -0.00380 -0.00442 2.13311 A34 2.31437 -0.00631 0.00000 -0.00756 -0.00808 2.30629 A35 1.93184 -0.01330 0.00000 -0.02241 -0.02213 1.90971 A36 2.25206 0.01578 0.00000 0.06471 0.06468 2.31674 A37 1.15117 0.01976 0.00000 -0.06526 -0.06378 1.08738 A38 1.93789 -0.00971 0.00000 -0.01930 -0.02009 1.91780 A39 2.29609 0.00472 0.00000 0.03925 0.03590 2.33199 A40 1.56197 -0.00153 0.00000 -0.03763 -0.03868 1.52328 A41 1.82291 -0.00143 0.00000 0.01036 0.01404 1.83695 A42 2.42895 0.01851 0.00000 -0.00889 -0.01079 2.41816 A43 0.74951 0.01116 0.00000 0.05894 0.06210 0.81161 A44 2.03144 -0.01377 0.00000 -0.01928 -0.02105 2.01039 A45 1.88380 -0.00526 0.00000 -0.01165 -0.01089 1.87290 A46 1.85557 0.01178 0.00000 0.02274 0.02377 1.87934 A47 1.87414 0.00168 0.00000 0.00311 0.00281 1.87695 A48 1.89662 0.00240 0.00000 0.00655 0.00712 1.90374 A49 1.92139 0.00381 0.00000 -0.00122 -0.00172 1.91967 A50 1.92154 -0.00113 0.00000 0.00412 0.00417 1.92571 A51 1.89979 0.00224 0.00000 0.00701 0.00727 1.90706 A52 1.94199 -0.00364 0.00000 -0.01105 -0.01135 1.93064 A53 1.91107 -0.00187 0.00000 -0.00360 -0.00416 1.90691 A54 1.87820 0.00624 0.00000 0.00866 0.00918 1.88739 A55 1.91107 -0.00187 0.00000 -0.00526 -0.00524 1.90583 A56 1.51341 -0.01085 0.00000 0.09989 0.10033 1.61374 A57 1.56714 0.00602 0.00000 0.07206 0.07165 1.63879 D1 -0.94419 -0.00954 0.00000 -0.02333 -0.02237 -0.96655 D2 2.07892 -0.01348 0.00000 -0.03669 -0.03576 2.04316 D3 0.53735 0.01619 0.00000 -0.04649 -0.04704 0.49031 D4 -2.72273 0.01226 0.00000 -0.05985 -0.06043 -2.78316 D5 -3.11214 0.00425 0.00000 0.00807 0.00770 -3.10445 D6 -0.08904 0.00032 0.00000 -0.00529 -0.00569 -0.09473 D7 0.96334 -0.00226 0.00000 0.02447 0.02433 0.98767 D8 -1.53480 0.01621 0.00000 -0.00331 -0.00403 -1.53884 D9 -3.09554 0.00922 0.00000 0.06515 0.06661 -3.02893 D10 -1.08488 -0.00472 0.00000 0.00871 0.00867 -1.07621 D11 2.70017 0.01375 0.00000 -0.01907 -0.01970 2.68047 D12 1.13943 0.00676 0.00000 0.04938 0.05095 1.19037 D13 -2.97059 -0.01538 0.00000 -0.00243 -0.00255 -2.97314 D14 0.81446 0.00309 0.00000 -0.03021 -0.03092 0.78354 D15 -0.74629 -0.00390 0.00000 0.03825 0.03973 -0.70656 D16 -0.17483 -0.01397 0.00000 0.08059 0.08060 -0.09423 D17 -2.28209 -0.00285 0.00000 0.09846 0.09875 -2.18334 D18 1.94001 -0.01081 0.00000 0.09386 0.09393 2.03394 D19 1.50944 -0.00027 0.00000 0.05818 0.05728 1.56673 D20 -0.59782 0.01085 0.00000 0.07605 0.07544 -0.52238 D21 -2.65890 0.00290 0.00000 0.07145 0.07061 -2.58829 D22 -2.88484 -0.00078 0.00000 0.04196 0.04121 -2.84363 D23 1.29108 0.01034 0.00000 0.05983 0.05937 1.35045 D24 -0.77000 0.00238 0.00000 0.05523 0.05454 -0.71546 D25 -0.21865 0.00412 0.00000 -0.00773 -0.00777 -0.22641 D26 2.91028 -0.00051 0.00000 -0.02470 -0.02467 2.88561 D27 3.04114 0.00790 0.00000 0.00500 0.00493 3.04607 D28 -0.11312 0.00327 0.00000 -0.01198 -0.01197 -0.12509 D29 1.14935 0.00354 0.00000 0.01741 0.01714 1.16649 D30 -0.47954 -0.01685 0.00000 0.03247 0.03274 -0.44680 D31 -3.07160 -0.00342 0.00000 -0.00883 -0.00869 -3.08029 D32 1.12131 0.00122 0.00000 0.02170 0.02159 1.14290 D33 -1.97961 0.00817 0.00000 0.03441 0.03415 -1.94546 D34 2.67469 -0.01222 0.00000 0.04947 0.04975 2.72444 D35 0.08264 0.00122 0.00000 0.00817 0.00831 0.09095 D36 -2.00764 0.00586 0.00000 0.03870 0.03859 -1.96905 D37 1.56064 -0.00511 0.00000 0.04615 0.04687 1.60751 D38 -0.93335 0.00444 0.00000 0.01347 0.01414 -0.91921 D39 -3.09820 0.00325 0.00000 -0.00490 -0.00525 -3.10345 D40 -2.64638 -0.01012 0.00000 0.04951 0.05006 -2.59633 D41 1.14280 -0.00057 0.00000 0.01683 0.01733 1.16013 D42 -1.02204 -0.00175 0.00000 -0.00154 -0.00206 -1.02410 D43 -0.63675 -0.00268 0.00000 0.05566 0.05609 -0.58066 D44 -3.13075 0.00687 0.00000 0.02298 0.02336 -3.10738 D45 0.98759 0.00568 0.00000 0.00461 0.00398 0.99157 D46 0.78242 0.01357 0.00000 0.00560 0.00597 0.78839 D47 2.87731 0.01198 0.00000 0.00804 0.00797 2.88528 D48 -1.29836 0.00884 0.00000 -0.00085 -0.00093 -1.29929 D49 -0.86773 -0.00160 0.00000 0.01896 0.01905 -0.84868 D50 1.22716 -0.00318 0.00000 0.02140 0.02105 1.24820 D51 -2.94851 -0.00632 0.00000 0.01251 0.01215 -2.93636 D52 -2.86325 0.00019 0.00000 0.03993 0.04058 -2.82267 D53 -0.76836 -0.00140 0.00000 0.04236 0.04258 -0.72578 D54 1.33916 -0.00454 0.00000 0.03347 0.03368 1.37284 D55 -1.35255 -0.00146 0.00000 0.03128 0.03269 -1.31986 D56 0.74233 -0.00305 0.00000 0.03372 0.03469 0.77703 D57 2.84985 -0.00619 0.00000 0.02483 0.02579 2.87565 D58 0.05301 0.00424 0.00000 -0.00680 -0.00713 0.04588 D59 2.06063 0.00544 0.00000 -0.00270 -0.00307 2.05756 D60 -2.25357 0.00845 0.00000 0.01199 0.01145 -2.24213 D61 -2.46775 0.01216 0.00000 -0.01865 -0.01854 -2.48629 D62 0.90860 0.00372 0.00000 -0.05745 -0.05757 0.85103 D63 0.05840 0.00149 0.00000 0.00856 0.00889 0.06729 D64 -2.84843 -0.00695 0.00000 -0.03023 -0.03013 -2.87857 D65 2.59888 -0.00076 0.00000 0.07815 0.07774 2.67662 D66 -0.30795 -0.00919 0.00000 0.03935 0.03871 -0.26924 D67 -0.04140 -0.00155 0.00000 -0.02523 -0.02525 -0.06664 D68 2.57740 -0.00622 0.00000 0.03062 0.03004 2.60745 D69 -1.36235 -0.01804 0.00000 0.07456 0.07699 -1.28536 D70 -2.69678 0.00500 0.00000 -0.05232 -0.05187 -2.74865 D71 -0.07798 0.00033 0.00000 0.00353 0.00342 -0.07456 D72 2.26545 -0.01149 0.00000 0.04747 0.05037 2.31582 D73 2.43235 0.01636 0.00000 -0.04095 -0.04024 2.39211 D74 1.20431 0.00647 0.00000 -0.13562 -0.13641 1.06791 D75 -2.46007 0.00180 0.00000 -0.07977 -0.08112 -2.54119 D76 -0.11664 -0.01002 0.00000 -0.03583 -0.03417 -0.15081 D77 0.05026 0.01782 0.00000 -0.12425 -0.12478 -0.07453 D78 2.22402 0.00093 0.00000 0.00042 0.00118 2.22520 D79 -1.70275 -0.00059 0.00000 0.08313 0.08568 -1.61707 D80 -0.01728 -0.00227 0.00000 -0.01696 -0.01720 -0.03448 D81 2.89824 0.01014 0.00000 0.02400 0.02337 2.92162 D82 -0.02773 0.00187 0.00000 0.01805 0.01836 -0.00938 D83 -2.97613 -0.00421 0.00000 -0.01531 -0.01495 -2.99108 D84 2.56359 -0.02081 0.00000 0.01424 0.01503 2.57863 D85 0.06719 -0.00130 0.00000 -0.01286 -0.01302 0.05416 D86 -2.48804 0.00333 0.00000 -0.06265 -0.06165 -2.54969 D87 -1.94867 -0.00240 0.00000 0.09244 0.09235 -1.85632 D88 -0.79988 -0.01279 0.00000 0.05374 0.05425 -0.74563 D89 2.98690 0.00672 0.00000 0.02664 0.02620 3.01309 D90 0.43167 0.01134 0.00000 -0.02315 -0.02243 0.40924 D91 0.97104 0.00561 0.00000 0.13195 0.13157 1.10261 D92 1.49717 -0.00161 0.00000 0.03288 0.03467 1.53184 D93 -2.64630 -0.00664 0.00000 -0.05779 -0.05570 -2.70200 D94 -1.82792 -0.02928 0.00000 0.14849 0.14202 -1.68590 D95 -0.44123 0.00583 0.00000 -0.05507 -0.05475 -0.49597 D96 -2.52928 0.00493 0.00000 -0.06399 -0.06367 -2.59295 D97 1.67805 0.00460 0.00000 -0.06070 -0.06037 1.61768 D98 1.67117 -0.00887 0.00000 -0.08061 -0.08027 1.59090 D99 -0.41687 -0.00976 0.00000 -0.08954 -0.08920 -0.50607 D100 -2.49273 -0.01009 0.00000 -0.08625 -0.08590 -2.57862 D101 -2.53414 -0.00209 0.00000 -0.07674 -0.07680 -2.61094 D102 1.66100 -0.00298 0.00000 -0.08567 -0.08573 1.57527 D103 -0.41486 -0.00332 0.00000 -0.08238 -0.08243 -0.49728 D104 0.55889 -0.01402 0.00000 -0.03432 -0.03678 0.52210 D105 -1.64405 0.00506 0.00000 -0.00541 -0.00629 -1.65034 D106 2.57724 -0.00089 0.00000 -0.01441 -0.01553 2.56171 Item Value Threshold Converged? Maximum Force 0.063183 0.000450 NO RMS Force 0.011159 0.000300 NO Maximum Displacement 0.186509 0.001800 NO RMS Displacement 0.036106 0.001200 NO Predicted change in Energy= 2.030331D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777340 1.606332 -0.056578 2 6 0 -3.019171 0.901987 1.145751 3 6 0 -2.992949 -0.505851 1.133750 4 6 0 -3.002883 -1.192266 -0.100652 5 6 0 -1.187830 -0.521946 -0.607446 6 6 0 0.191817 -1.080744 -0.414823 7 8 0 1.024733 0.017439 -0.137325 8 6 0 0.325094 1.234304 -0.176063 9 6 0 -1.076896 0.858008 -0.523293 10 6 0 -3.130165 0.941257 -1.404935 11 6 0 -3.608811 -0.518727 -1.309871 12 1 0 -2.741420 2.676696 -0.154390 13 1 0 -3.100501 1.425730 2.077360 14 1 0 -2.938250 -1.050177 2.055511 15 1 0 -3.039773 -2.266395 -0.145395 16 1 0 -1.761276 -1.117973 -1.218157 17 8 0 0.584473 -2.176878 -0.650343 18 8 0 0.877124 2.284208 -0.117546 19 1 0 -1.444163 1.662967 -1.118152 20 1 0 -2.242664 0.952047 -2.008195 21 1 0 -3.903833 1.537766 -1.873562 22 1 0 -3.308859 -1.052019 -2.203890 23 1 0 -4.691813 -0.515494 -1.242824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414277 0.000000 3 C 2.434068 1.408133 0.000000 4 C 2.808017 2.437146 1.412449 0.000000 5 C 2.712852 2.907764 2.508082 2.000147 0.000000 6 C 4.020523 4.083755 3.587661 3.212047 1.500928 7 O 4.121511 4.333805 4.246320 4.205523 2.325378 8 C 3.126944 3.611334 3.969025 4.119388 2.357848 9 C 1.915547 2.561264 2.877006 2.844587 1.386961 10 C 1.544304 2.553401 2.925384 2.503852 2.559222 11 C 2.603452 2.897616 2.520067 1.510965 2.520825 12 H 1.075424 2.217454 3.442554 3.878159 3.584720 13 H 2.165812 1.071829 2.152434 3.406929 3.828830 14 H 3.397624 2.155262 1.071879 2.161806 3.230222 15 H 3.882624 3.421422 2.176676 1.075694 2.585785 16 H 3.131052 3.354191 2.724551 1.672102 1.028133 17 O 5.095784 5.068689 4.332812 3.760418 2.425221 18 O 3.717302 4.322911 4.932304 5.209665 3.518314 19 H 1.705141 2.860942 3.489064 3.408411 2.258401 20 H 2.126682 3.248514 3.544039 2.968961 2.290727 21 H 2.138953 3.209843 3.748334 3.377572 3.636226 22 H 3.458365 3.888721 3.396754 2.130000 2.707097 23 H 3.094274 3.242263 2.921359 2.148269 3.561129 6 7 8 9 10 6 C 0.000000 7 O 1.405973 0.000000 8 C 2.331141 1.404192 0.000000 9 C 2.319516 2.296164 1.492563 0.000000 10 C 4.013026 4.441109 3.678970 2.236099 0.000000 11 C 3.944838 4.809581 4.453566 2.987423 1.539380 12 H 4.773894 4.610406 3.388875 2.492861 2.174105 13 H 4.830398 4.889342 4.104785 3.343753 3.515959 14 H 3.987581 4.653340 4.565982 3.708913 3.997165 15 H 3.452757 4.662207 4.855735 3.709122 3.447266 16 H 2.112180 3.196749 3.312417 2.203568 2.479752 17 O 1.187922 2.296094 3.453749 3.462199 4.908229 18 O 3.446871 2.271656 1.187627 2.452931 4.418059 19 H 3.270941 3.124937 2.049770 1.066162 1.856262 20 H 3.549334 3.879372 3.166980 1.890183 1.073172 21 H 5.075319 5.442120 4.566992 3.205756 1.083511 22 H 3.931453 4.918786 4.748154 3.384415 2.154857 23 H 4.985472 5.846797 5.419329 3.933428 2.141763 11 12 13 14 15 11 C 0.000000 12 H 3.506883 0.000000 13 H 3.938607 2.583517 0.000000 14 H 3.472447 4.337278 2.481314 0.000000 15 H 2.175811 4.952095 4.310002 2.516641 0.000000 16 H 1.944452 4.061009 4.373143 3.479478 2.025894 17 O 4.557200 5.904635 5.830796 4.582650 3.660347 18 O 5.422332 3.639953 4.623428 5.513381 6.004235 19 H 3.079325 1.907710 3.607080 4.434589 4.351104 20 H 2.125368 2.580652 4.201431 4.583279 3.803127 21 H 2.152661 2.367260 4.033321 4.802855 4.266708 22 H 1.083347 4.292523 4.950934 4.275494 2.405103 23 H 1.085080 3.895998 4.162240 3.773576 2.645607 16 17 18 19 20 16 H 0.000000 17 O 2.635570 0.000000 18 O 4.443797 4.502311 0.000000 19 H 2.800747 4.367908 2.602984 0.000000 20 H 2.267350 4.430196 3.883592 1.391110 0.000000 21 H 3.474630 5.953128 5.147651 2.576100 1.766543 22 H 1.836037 4.340144 5.745058 3.468006 2.278453 23 H 2.991928 5.563310 6.333848 3.912603 2.955977 21 22 23 21 H 0.000000 22 H 2.677703 0.000000 23 H 2.287929 1.767503 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 1.378189 -1.484528 0.051088 2 6 0 1.635167 -0.920580 1.322349 3 6 0 1.616606 0.479820 1.468543 4 6 0 1.618757 1.300322 0.318854 5 6 0 -0.204641 0.699139 -0.241847 6 6 0 -1.579315 1.238915 0.025916 7 8 0 -2.415643 0.120239 0.186789 8 6 0 -1.723128 -1.087690 0.004901 9 6 0 -0.322398 -0.681039 -0.311858 10 6 0 1.722024 -0.673969 -1.217631 11 6 0 2.209593 0.763999 -0.964222 12 1 0 1.335445 -2.536994 -0.165762 13 1 0 1.722335 -1.545878 2.188503 14 1 0 1.573558 0.917548 2.446023 15 1 0 1.661155 2.372517 0.394469 16 1 0 0.366336 1.357362 -0.787543 17 8 0 -1.968104 2.356281 -0.081299 18 8 0 -2.280372 -2.135073 -0.049192 19 1 0 0.034827 -1.415810 -0.996843 20 1 0 0.828860 -0.613083 -1.809449 21 1 0 2.487959 -1.217569 -1.757851 22 1 0 1.904222 1.395537 -1.789781 23 1 0 3.293142 0.748463 -0.908723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2494469 0.7765412 0.5946058 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.3758849301 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.003215 -0.004727 -0.000582 Ang= -0.66 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.440854435 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0013 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 -0.004530679 -0.045524944 0.006348303 2 6 -0.012469637 -0.029834431 0.002847351 3 6 -0.031873428 0.033705517 -0.000921152 4 6 -0.005750234 0.018270475 0.041354808 5 6 0.035518657 -0.019863845 -0.002252753 6 6 -0.015224423 0.025659966 -0.002916369 7 8 0.006304715 -0.010368882 0.008125399 8 6 -0.000264891 -0.034209746 0.006959969 9 6 0.035456539 0.067197030 0.011460480 10 6 -0.064140181 0.004589380 -0.019530658 11 6 -0.018554887 0.013197054 0.007190418 12 1 0.002078306 -0.000556098 0.013342070 13 1 0.006916081 -0.000061402 -0.000106452 14 1 0.000624778 0.000074537 -0.000730413 15 1 0.008735264 0.000372115 0.007273704 16 1 0.029959812 -0.003188283 -0.053258397 17 8 0.007600266 -0.005104855 0.009833521 18 8 -0.002272550 0.004026301 0.005109573 19 1 0.058526235 -0.011420967 -0.014814561 20 1 -0.029718985 0.001781987 -0.023666140 21 1 -0.002389707 -0.002279480 -0.003214310 22 1 -0.005708373 0.000649009 -0.001785218 23 1 0.001177322 -0.007110438 0.003350826 ------------------------------------------------------------------- Cartesian Forces: Max 0.067197030 RMS 0.021560457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062398213 RMS 0.010182891 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 --- -0.01080 0.00993 0.01041 0.01220 0.01436 Eigenvalues --- 0.01585 0.01830 0.01849 0.01934 0.02234 Eigenvalues --- 0.02430 0.02627 0.02944 0.03293 0.03667 Eigenvalues --- 0.03946 0.04242 0.04678 0.05278 0.05594 Eigenvalues --- 0.05708 0.06024 0.06460 0.06712 0.06814 Eigenvalues --- 0.07465 0.07870 0.08376 0.08667 0.09606 Eigenvalues --- 0.10366 0.10595 0.14207 0.15097 0.15836 Eigenvalues --- 0.15990 0.16628 0.20097 0.22783 0.24369 Eigenvalues --- 0.24479 0.25320 0.28643 0.30749 0.31260 Eigenvalues --- 0.32979 0.33442 0.35396 0.35553 0.35699 Eigenvalues --- 0.35719 0.36420 0.36422 0.36791 0.36987 Eigenvalues --- 0.36987 0.37178 0.37693 0.41558 0.42794 Eigenvalues --- 0.43612 1.11248 1.112601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R22 D94 D77 D74 D69 1 0.31547 -0.27622 0.23327 0.21389 -0.19837 R12 A56 D16 D18 D17 1 0.18347 -0.17885 -0.15975 -0.15643 -0.15206 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03590 0.03590 0.06262 -0.01080 2 R2 -0.12548 -0.12548 -0.00191 0.00993 3 R3 0.00723 0.00723 0.00077 0.01041 4 R4 0.00121 0.00121 0.00145 0.01220 5 R5 -0.03571 -0.03571 -0.00244 0.01436 6 R6 -0.00041 -0.00041 -0.00480 0.01585 7 R7 0.03741 0.03741 -0.00753 0.01830 8 R8 -0.00040 -0.00040 0.00584 0.01849 9 R9 -0.12857 -0.12857 -0.00228 0.01934 10 R10 0.00975 0.00975 0.00956 0.02234 11 R11 0.00124 0.00124 -0.00013 0.02430 12 R12 0.18347 0.18347 0.00345 0.02627 13 R13 0.00125 0.00125 -0.00656 0.02944 14 R14 0.02668 0.02668 -0.00076 0.03293 15 R15 0.00768 0.00768 -0.00399 0.03667 16 R16 0.01112 0.01112 -0.00066 0.03946 17 R17 0.00071 0.00071 -0.00952 0.04242 18 R18 0.00867 0.00867 0.00183 0.04678 19 R19 -0.00356 -0.00356 -0.01249 0.05278 20 R20 0.00068 0.00068 0.01813 0.05594 21 R21 0.00262 0.00262 0.00973 0.05708 22 R22 0.31547 0.31547 0.01901 0.06024 23 R23 0.00838 0.00838 0.00066 0.06460 24 R24 -0.00226 -0.00226 -0.00944 0.06712 25 R25 -0.00024 -0.00024 0.01991 0.06814 26 R26 0.00010 0.00010 -0.00180 0.07465 27 R27 -0.00141 -0.00141 -0.02244 0.07870 28 A1 0.01973 0.01973 0.01173 0.08376 29 A2 -0.01476 -0.01476 0.00809 0.08667 30 A3 -0.01125 -0.01125 -0.00448 0.09606 31 A4 0.08317 0.08317 0.01269 0.10366 32 A5 0.00043 0.00043 0.00753 0.10595 33 A6 -0.01508 -0.01508 -0.00706 0.14207 34 A7 -0.01044 -0.01044 -0.00456 0.15097 35 A8 -0.00048 -0.00048 -0.00157 0.15836 36 A9 0.00996 0.00996 -0.00002 0.15990 37 A10 -0.00680 -0.00680 0.00351 0.16628 38 A11 0.00895 0.00895 -0.00763 0.20097 39 A12 -0.00227 -0.00227 0.00610 0.22783 40 A13 0.02664 0.02664 0.00681 0.24369 41 A14 -0.01889 -0.01889 -0.00149 0.24479 42 A15 -0.01492 -0.01492 0.00057 0.25320 43 A16 0.05343 0.05343 0.01252 0.28643 44 A17 0.06119 0.06119 -0.00062 0.30749 45 A18 0.00536 0.00536 0.00689 0.31260 46 A19 -0.01093 -0.01093 -0.00528 0.32979 47 A20 0.03851 0.03851 -0.01393 0.33442 48 A21 -0.00316 -0.00316 -0.00049 0.35396 49 A22 -0.02222 -0.02222 -0.00027 0.35553 50 A23 -0.00630 -0.00630 0.00115 0.35699 51 A24 0.15152 0.15152 0.00231 0.35719 52 A25 -0.00775 -0.00775 -0.00092 0.36420 53 A26 -0.02896 -0.02896 -0.00054 0.36422 54 A27 -0.03636 -0.03636 -0.01027 0.36791 55 A28 -0.00208 -0.00208 -0.00033 0.36987 56 A29 -0.00191 -0.00191 -0.00028 0.36987 57 A30 0.00293 0.00293 -0.00297 0.37178 58 A31 0.00964 0.00964 -0.01259 0.37693 59 A32 -0.00972 -0.00972 0.01027 0.41558 60 A33 0.00187 0.00187 -0.00812 0.42794 61 A34 0.00533 0.00533 -0.00806 0.43612 62 A35 0.01351 0.01351 0.00176 1.11248 63 A36 -0.06853 -0.06853 0.00229 1.11260 64 A37 0.15006 0.15006 0.000001000.00000 65 A38 0.00929 0.00929 0.000001000.00000 66 A39 -0.04937 -0.04937 0.000001000.00000 67 A40 0.03873 0.03873 0.000001000.00000 68 A41 -0.03194 -0.03194 0.000001000.00000 69 A42 0.07760 0.07760 0.000001000.00000 70 A43 -0.06967 -0.06967 0.000001000.00000 71 A44 0.00156 0.00156 0.000001000.00000 72 A45 0.00615 0.00615 0.000001000.00000 73 A46 -0.00510 -0.00510 0.000001000.00000 74 A47 -0.01030 -0.01030 0.000001000.00000 75 A48 0.00473 0.00473 0.000001000.00000 76 A49 0.00323 0.00323 0.000001000.00000 77 A50 -0.00514 -0.00514 0.000001000.00000 78 A51 -0.00004 -0.00004 0.000001000.00000 79 A52 0.00128 0.00128 0.000001000.00000 80 A53 -0.00180 -0.00180 0.000001000.00000 81 A54 0.00372 0.00372 0.000001000.00000 82 A55 0.00203 0.00203 0.000001000.00000 83 A56 -0.17885 -0.17885 0.000001000.00000 84 A57 -0.09314 -0.09314 0.000001000.00000 85 D1 0.00986 0.00986 0.000001000.00000 86 D2 0.00225 0.00225 0.000001000.00000 87 D3 0.11481 0.11481 0.000001000.00000 88 D4 0.10719 0.10719 0.000001000.00000 89 D5 -0.00211 -0.00211 0.000001000.00000 90 D6 -0.00973 -0.00973 0.000001000.00000 91 D7 -0.01586 -0.01586 0.000001000.00000 92 D8 0.06541 0.06541 0.000001000.00000 93 D9 -0.07375 -0.07375 0.000001000.00000 94 D10 -0.00615 -0.00615 0.000001000.00000 95 D11 0.07511 0.07511 0.000001000.00000 96 D12 -0.06405 -0.06405 0.000001000.00000 97 D13 -0.01640 -0.01640 0.000001000.00000 98 D14 0.06486 0.06486 0.000001000.00000 99 D15 -0.07430 -0.07430 0.000001000.00000 100 D16 -0.15975 -0.15975 0.000001000.00000 101 D17 -0.15206 -0.15206 0.000001000.00000 102 D18 -0.15643 -0.15643 0.000001000.00000 103 D19 -0.08963 -0.08963 0.000001000.00000 104 D20 -0.08194 -0.08194 0.000001000.00000 105 D21 -0.08631 -0.08631 0.000001000.00000 106 D22 -0.05952 -0.05952 0.000001000.00000 107 D23 -0.05183 -0.05183 0.000001000.00000 108 D24 -0.05620 -0.05620 0.000001000.00000 109 D25 0.02282 0.02282 0.000001000.00000 110 D26 0.01798 0.01798 0.000001000.00000 111 D27 0.03117 0.03117 0.000001000.00000 112 D28 0.02632 0.02632 0.000001000.00000 113 D29 -0.02130 -0.02130 0.000001000.00000 114 D30 -0.10488 -0.10488 0.000001000.00000 115 D31 -0.00124 -0.00124 0.000001000.00000 116 D32 -0.03611 -0.03611 0.000001000.00000 117 D33 -0.01663 -0.01663 0.000001000.00000 118 D34 -0.10022 -0.10022 0.000001000.00000 119 D35 0.00342 0.00342 0.000001000.00000 120 D36 -0.03144 -0.03144 0.000001000.00000 121 D37 -0.08924 -0.08924 0.000001000.00000 122 D38 -0.01115 -0.01115 0.000001000.00000 123 D39 0.02084 0.02084 0.000001000.00000 124 D40 -0.10297 -0.10297 0.000001000.00000 125 D41 -0.02488 -0.02488 0.000001000.00000 126 D42 0.00711 0.00711 0.000001000.00000 127 D43 -0.08771 -0.08771 0.000001000.00000 128 D44 -0.00962 -0.00962 0.000001000.00000 129 D45 0.02237 0.02237 0.000001000.00000 130 D46 0.04881 0.04881 0.000001000.00000 131 D47 0.04338 0.04338 0.000001000.00000 132 D48 0.04667 0.04667 0.000001000.00000 133 D49 -0.01488 -0.01488 0.000001000.00000 134 D50 -0.02031 -0.02031 0.000001000.00000 135 D51 -0.01703 -0.01703 0.000001000.00000 136 D52 -0.04782 -0.04782 0.000001000.00000 137 D53 -0.05326 -0.05326 0.000001000.00000 138 D54 -0.04997 -0.04997 0.000001000.00000 139 D55 -0.03072 -0.03072 0.000001000.00000 140 D56 -0.03615 -0.03615 0.000001000.00000 141 D57 -0.03286 -0.03286 0.000001000.00000 142 D58 0.02666 0.02666 0.000001000.00000 143 D59 0.02888 0.02888 0.000001000.00000 144 D60 0.01569 0.01569 0.000001000.00000 145 D61 0.07881 0.07881 0.000001000.00000 146 D62 0.08430 0.08430 0.000001000.00000 147 D63 0.00487 0.00487 0.000001000.00000 148 D64 0.01036 0.01036 0.000001000.00000 149 D65 -0.10303 -0.10303 0.000001000.00000 150 D66 -0.09755 -0.09755 0.000001000.00000 151 D67 0.01963 0.01963 0.000001000.00000 152 D68 -0.07210 -0.07210 0.000001000.00000 153 D69 -0.19837 -0.19837 0.000001000.00000 154 D70 0.08332 0.08332 0.000001000.00000 155 D71 -0.00841 -0.00841 0.000001000.00000 156 D72 -0.13469 -0.13469 0.000001000.00000 157 D73 0.10270 0.10270 0.000001000.00000 158 D74 0.21389 0.21389 0.000001000.00000 159 D75 0.12215 0.12215 0.000001000.00000 160 D76 -0.00412 -0.00412 0.000001000.00000 161 D77 0.23327 0.23327 0.000001000.00000 162 D78 -0.01125 -0.01125 0.000001000.00000 163 D79 -0.14100 -0.14100 0.000001000.00000 164 D80 -0.00056 -0.00056 0.000001000.00000 165 D81 -0.00641 -0.00641 0.000001000.00000 166 D82 -0.00443 -0.00443 0.000001000.00000 167 D83 0.00923 0.00923 0.000001000.00000 168 D84 -0.07266 -0.07266 0.000001000.00000 169 D85 0.00796 0.00796 0.000001000.00000 170 D86 0.11145 0.11145 0.000001000.00000 171 D87 -0.13110 -0.13110 0.000001000.00000 172 D88 -0.08899 -0.08899 0.000001000.00000 173 D89 -0.00836 -0.00836 0.000001000.00000 174 D90 0.09513 0.09513 0.000001000.00000 175 D91 -0.14743 -0.14743 0.000001000.00000 176 D92 -0.03065 -0.03065 0.000001000.00000 177 D93 0.07410 0.07410 0.000001000.00000 178 D94 -0.27622 -0.27622 0.000001000.00000 179 D95 0.07921 0.07921 0.000001000.00000 180 D96 0.08358 0.08358 0.000001000.00000 181 D97 0.08002 0.08002 0.000001000.00000 182 D98 0.08060 0.08060 0.000001000.00000 183 D99 0.08497 0.08497 0.000001000.00000 184 D100 0.08140 0.08140 0.000001000.00000 185 D101 0.08118 0.08118 0.000001000.00000 186 D102 0.08555 0.08555 0.000001000.00000 187 D103 0.08199 0.08199 0.000001000.00000 188 D104 0.01615 0.01615 0.000001000.00000 189 D105 0.01672 0.01672 0.000001000.00000 190 D106 0.01528 0.01528 0.000001000.00000 RFO step: Lambda0=5.745479510D-02 Lambda=-3.32852734D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.03242563 RMS(Int)= 0.00105535 Iteration 2 RMS(Cart)= 0.00077847 RMS(Int)= 0.00068810 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00068810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67260 -0.00115 0.00000 -0.02528 -0.02518 2.64741 R2 3.61986 0.03628 0.00000 0.15558 0.15580 3.77566 R3 2.91831 0.00558 0.00000 0.00661 0.00629 2.92461 R4 2.03226 -0.00170 0.00000 -0.00157 -0.00157 2.03069 R5 2.66099 -0.04433 0.00000 -0.00310 -0.00330 2.65769 R6 2.02546 -0.00065 0.00000 -0.00015 -0.00015 2.02532 R7 2.66914 -0.00890 0.00000 -0.03071 -0.03100 2.63814 R8 2.02556 -0.00063 0.00000 -0.00021 -0.00021 2.02535 R9 3.77973 0.02746 0.00000 0.14261 0.14108 3.92081 R10 2.85531 0.01262 0.00000 0.00545 0.00596 2.86127 R11 2.03277 -0.00097 0.00000 -0.00120 -0.00120 2.03156 R12 3.15982 0.03698 0.00000 -0.02259 -0.02181 3.13801 R13 2.83634 -0.00649 0.00000 -0.00727 -0.00722 2.82912 R14 2.62098 0.00308 0.00000 -0.01226 -0.01190 2.60907 R15 1.94289 0.01417 0.00000 0.00555 0.00693 1.94982 R16 2.65690 -0.00723 0.00000 -0.01171 -0.01180 2.64510 R17 2.24485 0.00527 0.00000 0.00099 0.00099 2.24584 R18 2.65354 0.00058 0.00000 -0.00589 -0.00601 2.64752 R19 2.82054 -0.00210 0.00000 0.00319 0.00320 2.82374 R20 2.24429 0.00275 0.00000 0.00050 0.00050 2.24479 R21 2.01475 -0.02052 0.00000 -0.01489 -0.01489 1.99986 R22 3.57193 0.06240 0.00000 -0.03231 -0.03276 3.53917 R23 2.90901 -0.00532 0.00000 -0.00682 -0.00673 2.90228 R24 2.02800 0.01684 0.00000 0.01482 0.01544 2.04344 R25 2.04754 0.00184 0.00000 0.00083 0.00083 2.04837 R26 2.04723 -0.00043 0.00000 -0.00011 -0.00011 2.04712 R27 2.05050 -0.00099 0.00000 0.00020 0.00020 2.05070 A1 1.73591 0.00129 0.00000 -0.00907 -0.00924 1.72667 A2 2.08142 0.00071 0.00000 0.01466 0.01457 2.09599 A3 2.18795 -0.00803 0.00000 -0.01943 -0.02026 2.16768 A4 1.39168 0.01902 0.00000 -0.00662 -0.00756 1.38412 A5 1.91454 -0.00641 0.00000 -0.00974 -0.00904 1.90550 A6 1.93570 0.00341 0.00000 0.01946 0.01975 1.95544 A7 2.08001 0.00501 0.00000 0.00575 0.00566 2.08567 A8 2.10428 -0.00301 0.00000 -0.00199 -0.00196 2.10232 A9 2.09135 -0.00236 0.00000 -0.00480 -0.00478 2.08658 A10 2.08655 0.00272 0.00000 0.00091 0.00047 2.08702 A11 2.09594 -0.00104 0.00000 -0.00276 -0.00261 2.09333 A12 2.10031 -0.00178 0.00000 0.00141 0.00157 2.10188 A13 1.62301 0.00481 0.00000 -0.00389 -0.00359 1.61942 A14 2.07785 -0.00523 0.00000 0.00286 0.00284 2.08069 A15 2.11983 -0.00181 0.00000 -0.00259 -0.00296 2.11687 A16 2.16188 0.00495 0.00000 -0.02707 -0.02795 2.13393 A17 1.58254 0.01408 0.00000 -0.00411 -0.00454 1.57800 A18 1.93396 -0.00778 0.00000 -0.01985 -0.01982 1.91413 A19 1.98022 0.00167 0.00000 0.01348 0.01347 1.99369 A20 1.31100 0.01313 0.00000 0.00967 0.00989 1.32088 A21 1.61284 -0.00522 0.00000 -0.00184 -0.00148 1.61136 A22 2.31426 -0.00003 0.00000 0.00433 0.00393 2.31819 A23 1.97213 -0.00420 0.00000 -0.00441 -0.00411 1.96802 A24 0.98853 0.00722 0.00000 -0.07455 -0.07385 0.91468 A25 1.86410 0.00050 0.00000 0.00799 0.00789 1.87198 A26 1.95313 0.00004 0.00000 0.02121 0.02081 1.97394 A27 2.28821 -0.00101 0.00000 0.01877 0.01586 2.30407 A28 1.85363 0.00639 0.00000 0.00693 0.00694 1.86057 A29 2.24199 0.00644 0.00000 0.00808 0.00779 2.24978 A30 2.17007 -0.01141 0.00000 -0.00810 -0.00851 2.16157 A31 1.95656 -0.00694 0.00000 -0.01392 -0.01383 1.94274 A32 1.82963 0.00664 0.00000 0.01539 0.01534 1.84497 A33 2.13311 0.00034 0.00000 -0.00042 -0.00073 2.13238 A34 2.30629 -0.00604 0.00000 -0.00935 -0.00958 2.29670 A35 1.90971 -0.01275 0.00000 -0.02887 -0.02840 1.88132 A36 2.31674 0.01380 0.00000 0.06015 0.05944 2.37619 A37 1.08738 0.01814 0.00000 -0.04729 -0.04491 1.04248 A38 1.91780 -0.00658 0.00000 -0.01599 -0.01601 1.90179 A39 2.33199 0.00467 0.00000 0.03666 0.03410 2.36609 A40 1.52328 -0.00165 0.00000 -0.03234 -0.03268 1.49061 A41 1.83695 -0.00276 0.00000 0.00886 0.01058 1.84753 A42 2.41816 0.01828 0.00000 0.00929 0.00850 2.42666 A43 0.81161 0.00838 0.00000 0.06422 0.06399 0.87560 A44 2.01039 -0.01122 0.00000 -0.01995 -0.02091 1.98948 A45 1.87290 -0.00382 0.00000 -0.00838 -0.00829 1.86461 A46 1.87934 0.00858 0.00000 0.01738 0.01812 1.89746 A47 1.87695 0.00031 0.00000 0.00258 0.00244 1.87939 A48 1.90374 0.00279 0.00000 0.00806 0.00849 1.91224 A49 1.91967 0.00370 0.00000 0.00034 -0.00003 1.91965 A50 1.92571 -0.00138 0.00000 0.00412 0.00400 1.92970 A51 1.90706 0.00233 0.00000 0.00798 0.00820 1.91527 A52 1.93064 -0.00387 0.00000 -0.01491 -0.01507 1.91558 A53 1.90691 -0.00165 0.00000 -0.00213 -0.00256 1.90435 A54 1.88739 0.00617 0.00000 0.01046 0.01096 1.89834 A55 1.90583 -0.00160 0.00000 -0.00558 -0.00560 1.90024 A56 1.61374 -0.00743 0.00000 0.09794 0.09840 1.71214 A57 1.63879 0.00735 0.00000 0.07121 0.07133 1.71012 D1 -0.96655 -0.00933 0.00000 -0.02928 -0.02821 -0.99476 D2 2.04316 -0.01254 0.00000 -0.03864 -0.03766 2.00550 D3 0.49031 0.01334 0.00000 -0.04033 -0.04068 0.44963 D4 -2.78316 0.01013 0.00000 -0.04969 -0.05014 -2.83329 D5 -3.10445 0.00355 0.00000 0.00546 0.00507 -3.09938 D6 -0.09473 0.00034 0.00000 -0.00390 -0.00439 -0.09912 D7 0.98767 -0.00107 0.00000 0.02484 0.02455 1.01222 D8 -1.53884 0.01471 0.00000 0.00769 0.00718 -1.53165 D9 -3.02893 0.00955 0.00000 0.07652 0.07793 -2.95100 D10 -1.07621 -0.00339 0.00000 0.00944 0.00918 -1.06703 D11 2.68047 0.01240 0.00000 -0.00772 -0.00819 2.67228 D12 1.19037 0.00723 0.00000 0.06111 0.06256 1.25293 D13 -2.97314 -0.01349 0.00000 -0.00986 -0.01013 -2.98327 D14 0.78354 0.00230 0.00000 -0.02701 -0.02750 0.75604 D15 -0.70656 -0.00287 0.00000 0.04182 0.04325 -0.66331 D16 -0.09423 -0.01194 0.00000 0.06210 0.06204 -0.03219 D17 -2.18334 -0.00255 0.00000 0.07736 0.07747 -2.10587 D18 2.03394 -0.00938 0.00000 0.07226 0.07241 2.10635 D19 1.56673 -0.00015 0.00000 0.04609 0.04510 1.61182 D20 -0.52238 0.00924 0.00000 0.06135 0.06052 -0.46186 D21 -2.58829 0.00241 0.00000 0.05625 0.05547 -2.53283 D22 -2.84363 -0.00072 0.00000 0.03198 0.03122 -2.81241 D23 1.35045 0.00866 0.00000 0.04724 0.04665 1.39709 D24 -0.71546 0.00183 0.00000 0.04214 0.04159 -0.67387 D25 -0.22641 0.00355 0.00000 -0.00067 -0.00069 -0.22711 D26 2.88561 -0.00034 0.00000 -0.01774 -0.01781 2.86780 D27 3.04607 0.00679 0.00000 0.00841 0.00846 3.05453 D28 -0.12509 0.00290 0.00000 -0.00866 -0.00865 -0.13375 D29 1.16649 0.00376 0.00000 0.01596 0.01572 1.18221 D30 -0.44680 -0.01467 0.00000 0.02263 0.02273 -0.42407 D31 -3.08029 -0.00304 0.00000 -0.01212 -0.01209 -3.09237 D32 1.14290 0.00207 0.00000 0.02207 0.02176 1.16466 D33 -1.94546 0.00765 0.00000 0.03315 0.03299 -1.91247 D34 2.72444 -0.01078 0.00000 0.03981 0.04000 2.76444 D35 0.09095 0.00085 0.00000 0.00506 0.00519 0.09614 D36 -1.96905 0.00595 0.00000 0.03926 0.03904 -1.93001 D37 1.60751 -0.00412 0.00000 0.03161 0.03189 1.63940 D38 -0.91921 0.00393 0.00000 0.01290 0.01335 -0.90586 D39 -3.10345 0.00260 0.00000 -0.00770 -0.00801 -3.11146 D40 -2.59633 -0.00822 0.00000 0.03404 0.03431 -2.56202 D41 1.16013 -0.00017 0.00000 0.01533 0.01577 1.17591 D42 -1.02410 -0.00150 0.00000 -0.00527 -0.00559 -1.02969 D43 -0.58066 -0.00191 0.00000 0.04310 0.04328 -0.53738 D44 -3.10738 0.00614 0.00000 0.02438 0.02474 -3.08264 D45 0.99157 0.00481 0.00000 0.00379 0.00338 0.99494 D46 0.78839 0.01184 0.00000 0.00404 0.00432 0.79271 D47 2.88528 0.01043 0.00000 0.00900 0.00889 2.89417 D48 -1.29929 0.00753 0.00000 -0.00210 -0.00220 -1.30149 D49 -0.84868 -0.00126 0.00000 0.01064 0.01084 -0.83784 D50 1.24820 -0.00267 0.00000 0.01561 0.01542 1.26362 D51 -2.93636 -0.00558 0.00000 0.00450 0.00433 -2.93204 D52 -2.82267 0.00031 0.00000 0.03192 0.03244 -2.79023 D53 -0.72578 -0.00110 0.00000 0.03689 0.03701 -0.68877 D54 1.37284 -0.00400 0.00000 0.02578 0.02592 1.39876 D55 -1.31986 -0.00012 0.00000 0.03023 0.03139 -1.28847 D56 0.77703 -0.00153 0.00000 0.03520 0.03596 0.81299 D57 2.87565 -0.00444 0.00000 0.02409 0.02487 2.90052 D58 0.04588 0.00327 0.00000 -0.01009 -0.01028 0.03560 D59 2.05756 0.00518 0.00000 -0.00129 -0.00161 2.05596 D60 -2.24213 0.00741 0.00000 0.01251 0.01204 -2.23009 D61 -2.48629 0.00934 0.00000 -0.01435 -0.01418 -2.50047 D62 0.85103 0.00288 0.00000 -0.05153 -0.05162 0.79941 D63 0.06729 0.00046 0.00000 0.00046 0.00066 0.06796 D64 -2.87857 -0.00601 0.00000 -0.03673 -0.03678 -2.91535 D65 2.67662 -0.00051 0.00000 0.06938 0.06928 2.74590 D66 -0.26924 -0.00698 0.00000 0.03219 0.03183 -0.23741 D67 -0.06664 -0.00160 0.00000 -0.02238 -0.02205 -0.08869 D68 2.60745 -0.00524 0.00000 0.02086 0.02050 2.62795 D69 -1.28536 -0.01548 0.00000 0.06758 0.06914 -1.21622 D70 -2.74865 0.00413 0.00000 -0.03627 -0.03566 -2.78431 D71 -0.07456 0.00049 0.00000 0.00697 0.00689 -0.06767 D72 2.31582 -0.00975 0.00000 0.05369 0.05552 2.37134 D73 2.39211 0.01778 0.00000 -0.00536 -0.00473 2.38737 D74 1.06791 0.00473 0.00000 -0.12365 -0.12387 0.94403 D75 -2.54119 0.00109 0.00000 -0.08041 -0.08132 -2.62251 D76 -0.15081 -0.00915 0.00000 -0.03369 -0.03268 -0.18350 D77 -0.07453 0.01838 0.00000 -0.09273 -0.09294 -0.16747 D78 2.22520 -0.00004 0.00000 -0.00601 -0.00558 2.21962 D79 -1.61707 -0.00056 0.00000 0.08091 0.08271 -1.53436 D80 -0.03448 -0.00074 0.00000 -0.00668 -0.00698 -0.04145 D81 2.92162 0.00781 0.00000 0.03076 0.03028 2.95190 D82 -0.00938 0.00068 0.00000 0.01034 0.01066 0.00128 D83 -2.99108 -0.00403 0.00000 -0.02024 -0.01989 -3.01097 D84 2.57863 -0.01808 0.00000 0.00349 0.00396 2.58258 D85 0.05416 -0.00072 0.00000 -0.01063 -0.01080 0.04337 D86 -2.54969 0.00271 0.00000 -0.05985 -0.05893 -2.60863 D87 -1.85632 -0.00350 0.00000 0.05837 0.05900 -1.79732 D88 -0.74563 -0.01163 0.00000 0.04003 0.04013 -0.70551 D89 3.01309 0.00573 0.00000 0.02591 0.02537 3.03846 D90 0.40924 0.00916 0.00000 -0.02331 -0.02277 0.38647 D91 1.10261 0.00295 0.00000 0.09491 0.09516 1.19778 D92 1.53184 -0.00077 0.00000 0.02421 0.02564 1.55748 D93 -2.70200 -0.00362 0.00000 -0.03690 -0.03620 -2.73820 D94 -1.68590 -0.02730 0.00000 0.09046 0.08717 -1.59873 D95 -0.49597 0.00491 0.00000 -0.03979 -0.03945 -0.53543 D96 -2.59295 0.00393 0.00000 -0.05084 -0.05045 -2.64340 D97 1.61768 0.00322 0.00000 -0.04898 -0.04860 1.56908 D98 1.59090 -0.00680 0.00000 -0.06117 -0.06107 1.52983 D99 -0.50607 -0.00778 0.00000 -0.07222 -0.07207 -0.57814 D100 -2.57862 -0.00849 0.00000 -0.07036 -0.07022 -2.64885 D101 -2.61094 -0.00065 0.00000 -0.05480 -0.05491 -2.66585 D102 1.57527 -0.00163 0.00000 -0.06585 -0.06590 1.50936 D103 -0.49728 -0.00234 0.00000 -0.06399 -0.06406 -0.56134 D104 0.52210 -0.01125 0.00000 -0.02927 -0.03088 0.49122 D105 -1.65034 0.00438 0.00000 -0.00175 -0.00237 -1.65272 D106 2.56171 -0.00122 0.00000 -0.01314 -0.01404 2.54768 Item Value Threshold Converged? Maximum Force 0.062398 0.000450 NO RMS Force 0.010183 0.000300 NO Maximum Displacement 0.138800 0.001800 NO RMS Displacement 0.032428 0.001200 NO Predicted change in Energy=-6.005925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.838462 1.601977 -0.056664 2 6 0 -3.059881 0.899688 1.135153 3 6 0 -3.019838 -0.506112 1.128270 4 6 0 -3.034211 -1.189936 -0.088742 5 6 0 -1.149228 -0.500319 -0.614163 6 6 0 0.225045 -1.071727 -0.452301 7 8 0 1.075650 0.004734 -0.174920 8 6 0 0.381142 1.221286 -0.197033 9 6 0 -1.036229 0.872237 -0.516451 10 6 0 -3.138803 0.932295 -1.419197 11 6 0 -3.631626 -0.517975 -1.306986 12 1 0 -2.814702 2.673754 -0.130679 13 1 0 -3.129931 1.421947 2.068422 14 1 0 -2.935327 -1.043346 2.051807 15 1 0 -3.049721 -2.264257 -0.125357 16 1 0 -1.775839 -1.103911 -1.168818 17 8 0 0.605129 -2.175773 -0.673705 18 8 0 0.936492 2.268283 -0.116604 19 1 0 -1.426380 1.702114 -1.044702 20 1 0 -2.210872 0.921817 -1.974299 21 1 0 -3.877665 1.527146 -1.943775 22 1 0 -3.346043 -1.059750 -2.200538 23 1 0 -4.714054 -0.513900 -1.229787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400951 0.000000 3 C 2.425078 1.406387 0.000000 4 C 2.798951 2.421798 1.396044 0.000000 5 C 2.753899 2.944608 2.556420 2.074801 0.000000 6 C 4.085375 4.146953 3.653408 3.281600 1.497108 7 O 4.229118 4.429429 4.328081 4.280843 2.323380 8 C 3.245070 3.703887 4.038192 4.182147 2.340930 9 C 1.997991 2.612224 2.922269 2.903003 1.380662 10 C 1.547635 2.555777 2.927926 2.506973 2.580479 11 C 2.585848 2.881094 2.510955 1.514119 2.577327 12 H 1.074593 2.193115 3.426161 3.870148 3.616947 13 H 2.152523 1.071752 2.147887 3.388872 3.848967 14 H 3.384194 2.152011 1.071767 2.147840 3.254600 15 H 3.872610 3.405809 2.159525 1.075056 2.638613 16 H 3.112536 3.312318 2.679834 1.660561 1.031798 17 O 5.148830 5.114951 4.378957 3.815607 2.426615 18 O 3.833775 4.405784 4.989942 5.265599 3.501849 19 H 1.726332 2.839715 3.483845 3.444261 2.261170 20 H 2.129275 3.223352 3.509892 2.948341 2.235963 21 H 2.155627 3.246886 3.782521 3.396336 3.650048 22 H 3.455231 3.879191 3.390264 2.138661 2.766865 23 H 3.061209 3.213637 2.903595 2.140299 3.617618 6 7 8 9 10 6 C 0.000000 7 O 1.399727 0.000000 8 C 2.312452 1.401010 0.000000 9 C 2.318172 2.308514 1.494257 0.000000 10 C 4.033170 4.491125 3.737274 2.288968 0.000000 11 C 3.988864 4.869624 4.512131 3.048560 1.535822 12 H 4.834473 4.718100 3.511052 2.560713 2.190434 13 H 4.881425 4.972724 4.183322 3.371548 3.521835 14 H 4.032284 4.705818 4.602696 3.724511 3.999053 15 H 3.500444 4.708446 4.891316 3.747626 3.449623 16 H 2.125551 3.216817 3.317149 2.208567 2.463025 17 O 1.188445 2.285779 3.437644 3.465422 4.922690 18 O 3.431401 2.268572 1.187891 2.449581 4.482147 19 H 3.282123 3.146072 2.053503 1.058283 1.914488 20 H 3.496339 3.857464 3.157039 1.872850 1.081344 21 H 5.080439 5.475574 4.613252 3.246524 1.083950 22 H 3.976071 4.978716 4.807189 3.450212 2.149811 23 H 5.030939 5.907825 5.480737 3.994574 2.146805 11 12 13 14 15 11 C 0.000000 12 H 3.498314 0.000000 13 H 3.925350 2.549987 0.000000 14 H 3.470207 4.312149 2.473018 0.000000 15 H 2.187318 4.943604 4.290361 2.498751 0.000000 16 H 1.950988 4.053113 4.323568 3.423523 2.014445 17 O 4.593412 5.958863 5.866304 4.609299 3.696816 18 O 5.481600 3.773070 4.693230 5.537136 6.036049 19 H 3.140175 1.925348 3.559792 4.404866 4.383210 20 H 2.129988 2.613969 4.175930 4.538307 3.778005 21 H 2.156051 2.394142 4.082633 4.843563 4.285659 22 H 1.083288 4.301825 4.942625 4.272165 2.417647 23 H 1.085185 3.869976 4.139461 3.770019 2.655846 16 17 18 19 20 16 H 0.000000 17 O 2.657637 0.000000 18 O 4.453716 4.491080 0.000000 19 H 2.830424 4.393481 2.600976 0.000000 20 H 2.222977 4.383660 3.894856 1.445144 0.000000 21 H 3.455530 5.951482 5.202301 2.616819 1.773571 22 H 1.879345 4.380466 5.810223 3.556537 2.294865 23 H 2.997488 5.600425 6.395966 3.969103 2.980185 21 22 23 21 H 0.000000 22 H 2.653410 0.000000 23 H 2.318447 1.764019 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 1.451252 -1.479879 0.039272 2 6 0 1.697070 -0.922818 1.300985 3 6 0 1.663265 0.474170 1.459746 4 6 0 1.659015 1.296035 0.331269 5 6 0 -0.238139 0.677351 -0.236917 6 6 0 -1.606709 1.229110 0.015889 7 8 0 -2.457087 0.129579 0.180590 8 6 0 -1.768590 -1.077635 0.003291 9 6 0 -0.355580 -0.696915 -0.298799 10 6 0 1.730261 -0.655670 -1.240574 11 6 0 2.231557 0.770231 -0.968070 12 1 0 1.421331 -2.535509 -0.159477 13 1 0 1.781397 -1.551143 2.165133 14 1 0 1.597674 0.899529 2.441301 15 1 0 1.678725 2.367190 0.420619 16 1 0 0.381199 1.340351 -0.728300 17 8 0 -1.985689 2.352416 -0.067538 18 8 0 -2.327143 -2.125503 -0.029501 19 1 0 0.021329 -1.460008 -0.927759 20 1 0 0.792631 -0.577907 -1.773592 21 1 0 2.456950 -1.186628 -1.844687 22 1 0 1.932530 1.413792 -1.786559 23 1 0 3.315161 0.754532 -0.911646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574343 0.7520650 0.5811964 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.2079318829 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.13D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001480 -0.003093 -0.000114 Ang= -0.39 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.447262105 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0012 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 -0.027065548 -0.036695953 0.014805944 2 6 -0.007790827 -0.007800665 -0.006233213 3 6 -0.025141689 0.011767387 -0.008658275 4 6 -0.027543751 0.012662689 0.046931477 5 6 0.043669095 -0.001298004 -0.009288091 6 6 -0.012191770 0.019629486 0.002353867 7 8 0.004683686 -0.006919801 0.006438612 8 6 0.001186509 -0.028361406 0.010836634 9 6 0.050255187 0.037020288 0.004921708 10 6 -0.042848749 0.004120713 -0.014965744 11 6 -0.013709900 0.009449371 0.005582016 12 1 0.002819742 -0.000282940 0.010963544 13 1 0.006251764 0.000696774 -0.000336022 14 1 0.001438385 -0.000251808 -0.000812241 15 1 0.007996722 0.000182059 0.005825436 16 1 0.028376252 -0.001594735 -0.044697379 17 8 0.005161905 -0.004803091 0.006951162 18 8 -0.001894477 0.004110461 0.003042734 19 1 0.044175299 -0.007012322 -0.012712491 20 1 -0.032725458 0.002729779 -0.021811877 21 1 -0.001482803 -0.001391080 -0.000635231 22 1 -0.004671044 -0.000136619 -0.001504562 23 1 0.001051470 -0.005820584 0.003001993 ------------------------------------------------------------------- Cartesian Forces: Max 0.050255187 RMS 0.018372759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056000397 RMS 0.008946557 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 --- -0.01778 0.00953 0.01020 0.01185 0.01387 Eigenvalues --- 0.01582 0.01813 0.01851 0.01881 0.02154 Eigenvalues --- 0.02310 0.02595 0.02893 0.03143 0.03642 Eigenvalues --- 0.03932 0.04258 0.04670 0.05258 0.05546 Eigenvalues --- 0.05799 0.05984 0.06440 0.06695 0.07104 Eigenvalues --- 0.07495 0.07803 0.08386 0.08807 0.09648 Eigenvalues --- 0.10360 0.10763 0.14312 0.15316 0.15819 Eigenvalues --- 0.15977 0.16685 0.20325 0.22978 0.24596 Eigenvalues --- 0.24667 0.25327 0.28644 0.30736 0.31308 Eigenvalues --- 0.32999 0.33528 0.35396 0.35553 0.35699 Eigenvalues --- 0.35787 0.36420 0.36422 0.36804 0.36987 Eigenvalues --- 0.36987 0.37190 0.37693 0.41598 0.42775 Eigenvalues --- 0.43631 1.11248 1.112601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R22 D94 D77 D74 D69 1 0.33179 -0.26186 0.23381 0.21343 -0.21317 R12 A56 D16 D18 D72 1 0.18807 -0.18085 -0.15963 -0.15587 -0.15394 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03560 0.03560 0.05049 -0.01778 2 R2 -0.11508 -0.11508 -0.00156 0.00953 3 R3 0.00961 0.00961 0.00082 0.01020 4 R4 0.00106 0.00106 0.00299 0.01185 5 R5 -0.03732 -0.03732 -0.00140 0.01387 6 R6 -0.00045 -0.00045 -0.00151 0.01582 7 R7 0.03648 0.03648 -0.00906 0.01813 8 R8 -0.00045 -0.00045 0.00495 0.01851 9 R9 -0.11300 -0.11300 -0.00061 0.01881 10 R10 0.00834 0.00834 0.00881 0.02154 11 R11 0.00115 0.00115 -0.00066 0.02310 12 R12 0.18807 0.18807 -0.00166 0.02595 13 R13 0.00059 0.00059 -0.00392 0.02893 14 R14 0.02690 0.02690 -0.00016 0.03143 15 R15 0.00445 0.00445 -0.00247 0.03642 16 R16 0.01047 0.01047 -0.00454 0.03932 17 R17 0.00087 0.00087 -0.00678 0.04258 18 R18 0.00846 0.00846 0.00110 0.04670 19 R19 -0.00358 -0.00358 -0.00607 0.05258 20 R20 0.00077 0.00077 0.02541 0.05546 21 R21 0.00083 0.00083 0.01710 0.05799 22 R22 0.33179 0.33179 -0.01260 0.05984 23 R23 0.00641 0.00641 0.00504 0.06440 24 R24 -0.00333 -0.00333 -0.00207 0.06695 25 R25 -0.00010 -0.00010 0.02133 0.07104 26 R26 0.00008 0.00008 -0.00243 0.07495 27 R27 -0.00148 -0.00148 0.02044 0.07803 28 A1 0.01899 0.01899 -0.00073 0.08386 29 A2 -0.01329 -0.01329 0.00793 0.08807 30 A3 -0.00774 -0.00774 -0.00383 0.09648 31 A4 0.08809 0.08809 0.01187 0.10360 32 A5 -0.00372 -0.00372 0.00121 0.10763 33 A6 -0.01676 -0.01676 -0.00463 0.14312 34 A7 -0.00957 -0.00957 -0.00177 0.15316 35 A8 -0.00123 -0.00123 -0.00071 0.15819 36 A9 0.00912 0.00912 0.00049 0.15977 37 A10 -0.00614 -0.00614 0.00267 0.16685 38 A11 0.00858 0.00858 -0.00481 0.20325 39 A12 -0.00276 -0.00276 0.00405 0.22978 40 A13 0.02505 0.02505 0.00488 0.24596 41 A14 -0.01796 -0.01796 -0.00029 0.24667 42 A15 -0.01282 -0.01282 0.00188 0.25327 43 A16 0.05673 0.05673 0.00869 0.28644 44 A17 0.06509 0.06509 -0.00132 0.30736 45 A18 0.00433 0.00433 0.00498 0.31308 46 A19 -0.01168 -0.01168 -0.00248 0.32999 47 A20 0.03841 0.03841 -0.01032 0.33528 48 A21 -0.00554 -0.00554 -0.00041 0.35396 49 A22 -0.01830 -0.01830 -0.00002 0.35553 50 A23 -0.00726 -0.00726 0.00040 0.35699 51 A24 0.14870 0.14870 0.00194 0.35787 52 A25 -0.00759 -0.00759 -0.00053 0.36420 53 A26 -0.02932 -0.02932 -0.00032 0.36422 54 A27 -0.02715 -0.02715 -0.00815 0.36804 55 A28 -0.00143 -0.00143 -0.00023 0.36987 56 A29 -0.00242 -0.00242 -0.00026 0.36987 57 A30 0.00231 0.00231 -0.00223 0.37190 58 A31 0.00870 0.00870 -0.01189 0.37693 59 A32 -0.00860 -0.00860 -0.00154 0.41598 60 A33 0.00116 0.00116 -0.00521 0.42775 61 A34 0.00521 0.00521 -0.00629 0.43631 62 A35 0.01136 0.01136 0.00182 1.11248 63 A36 -0.06237 -0.06237 0.00207 1.11260 64 A37 0.14955 0.14955 0.000001000.00000 65 A38 0.00827 0.00827 0.000001000.00000 66 A39 -0.04041 -0.04041 0.000001000.00000 67 A40 0.03696 0.03696 0.000001000.00000 68 A41 -0.04042 -0.04042 0.000001000.00000 69 A42 0.07994 0.07994 0.000001000.00000 70 A43 -0.07371 -0.07371 0.000001000.00000 71 A44 0.00386 0.00386 0.000001000.00000 72 A45 0.00242 0.00242 0.000001000.00000 73 A46 -0.00555 -0.00555 0.000001000.00000 74 A47 -0.00965 -0.00965 0.000001000.00000 75 A48 0.00406 0.00406 0.000001000.00000 76 A49 0.00503 0.00503 0.000001000.00000 77 A50 -0.00502 -0.00502 0.000001000.00000 78 A51 -0.00003 -0.00003 0.000001000.00000 79 A52 0.00137 0.00137 0.000001000.00000 80 A53 -0.00160 -0.00160 0.000001000.00000 81 A54 0.00294 0.00294 0.000001000.00000 82 A55 0.00247 0.00247 0.000001000.00000 83 A56 -0.18085 -0.18085 0.000001000.00000 84 A57 -0.09143 -0.09143 0.000001000.00000 85 D1 0.00678 0.00678 0.000001000.00000 86 D2 -0.00623 -0.00623 0.000001000.00000 87 D3 0.11845 0.11845 0.000001000.00000 88 D4 0.10544 0.10544 0.000001000.00000 89 D5 -0.00045 -0.00045 0.000001000.00000 90 D6 -0.01346 -0.01346 0.000001000.00000 91 D7 -0.01375 -0.01375 0.000001000.00000 92 D8 0.06974 0.06974 0.000001000.00000 93 D9 -0.08204 -0.08204 0.000001000.00000 94 D10 -0.00432 -0.00432 0.000001000.00000 95 D11 0.07917 0.07917 0.000001000.00000 96 D12 -0.07261 -0.07261 0.000001000.00000 97 D13 -0.01339 -0.01339 0.000001000.00000 98 D14 0.07010 0.07010 0.000001000.00000 99 D15 -0.08168 -0.08168 0.000001000.00000 100 D16 -0.15963 -0.15963 0.000001000.00000 101 D17 -0.15153 -0.15153 0.000001000.00000 102 D18 -0.15587 -0.15587 0.000001000.00000 103 D19 -0.08559 -0.08559 0.000001000.00000 104 D20 -0.07750 -0.07750 0.000001000.00000 105 D21 -0.08183 -0.08183 0.000001000.00000 106 D22 -0.05606 -0.05606 0.000001000.00000 107 D23 -0.04797 -0.04797 0.000001000.00000 108 D24 -0.05230 -0.05230 0.000001000.00000 109 D25 0.02137 0.02137 0.000001000.00000 110 D26 0.01327 0.01327 0.000001000.00000 111 D27 0.03509 0.03509 0.000001000.00000 112 D28 0.02699 0.02699 0.000001000.00000 113 D29 -0.01916 -0.01916 0.000001000.00000 114 D30 -0.10671 -0.10671 0.000001000.00000 115 D31 -0.00085 -0.00085 0.000001000.00000 116 D32 -0.03542 -0.03542 0.000001000.00000 117 D33 -0.01133 -0.01133 0.000001000.00000 118 D34 -0.09887 -0.09887 0.000001000.00000 119 D35 0.00699 0.00699 0.000001000.00000 120 D36 -0.02758 -0.02758 0.000001000.00000 121 D37 -0.08549 -0.08549 0.000001000.00000 122 D38 -0.01130 -0.01130 0.000001000.00000 123 D39 0.02514 0.02514 0.000001000.00000 124 D40 -0.09870 -0.09870 0.000001000.00000 125 D41 -0.02451 -0.02451 0.000001000.00000 126 D42 0.01192 0.01192 0.000001000.00000 127 D43 -0.08438 -0.08438 0.000001000.00000 128 D44 -0.01019 -0.01019 0.000001000.00000 129 D45 0.02624 0.02624 0.000001000.00000 130 D46 0.05248 0.05248 0.000001000.00000 131 D47 0.04727 0.04727 0.000001000.00000 132 D48 0.05113 0.05113 0.000001000.00000 133 D49 -0.01201 -0.01201 0.000001000.00000 134 D50 -0.01721 -0.01721 0.000001000.00000 135 D51 -0.01336 -0.01336 0.000001000.00000 136 D52 -0.04637 -0.04637 0.000001000.00000 137 D53 -0.05158 -0.05158 0.000001000.00000 138 D54 -0.04773 -0.04773 0.000001000.00000 139 D55 -0.03129 -0.03129 0.000001000.00000 140 D56 -0.03650 -0.03650 0.000001000.00000 141 D57 -0.03265 -0.03265 0.000001000.00000 142 D58 0.03093 0.03093 0.000001000.00000 143 D59 0.03308 0.03308 0.000001000.00000 144 D60 0.01970 0.01970 0.000001000.00000 145 D61 0.07750 0.07750 0.000001000.00000 146 D62 0.08800 0.08800 0.000001000.00000 147 D63 0.00651 0.00651 0.000001000.00000 148 D64 0.01700 0.01700 0.000001000.00000 149 D65 -0.10217 -0.10217 0.000001000.00000 150 D66 -0.09168 -0.09168 0.000001000.00000 151 D67 0.01763 0.01763 0.000001000.00000 152 D68 -0.06853 -0.06853 0.000001000.00000 153 D69 -0.21317 -0.21317 0.000001000.00000 154 D70 0.07686 0.07686 0.000001000.00000 155 D71 -0.00930 -0.00930 0.000001000.00000 156 D72 -0.15394 -0.15394 0.000001000.00000 157 D73 0.09724 0.09724 0.000001000.00000 158 D74 0.21343 0.21343 0.000001000.00000 159 D75 0.12728 0.12728 0.000001000.00000 160 D76 -0.01736 -0.01736 0.000001000.00000 161 D77 0.23381 0.23381 0.000001000.00000 162 D78 -0.01148 -0.01148 0.000001000.00000 163 D79 -0.14865 -0.14865 0.000001000.00000 164 D80 -0.00212 -0.00212 0.000001000.00000 165 D81 -0.01246 -0.01246 0.000001000.00000 166 D82 -0.00354 -0.00354 0.000001000.00000 167 D83 0.01178 0.01178 0.000001000.00000 168 D84 -0.07572 -0.07572 0.000001000.00000 169 D85 0.00806 0.00806 0.000001000.00000 170 D86 0.11493 0.11493 0.000001000.00000 171 D87 -0.11825 -0.11825 0.000001000.00000 172 D88 -0.09367 -0.09367 0.000001000.00000 173 D89 -0.00989 -0.00989 0.000001000.00000 174 D90 0.09698 0.09698 0.000001000.00000 175 D91 -0.13620 -0.13620 0.000001000.00000 176 D92 -0.03138 -0.03138 0.000001000.00000 177 D93 0.06069 0.06069 0.000001000.00000 178 D94 -0.26186 -0.26186 0.000001000.00000 179 D95 0.07611 0.07611 0.000001000.00000 180 D96 0.08033 0.08033 0.000001000.00000 181 D97 0.07658 0.07658 0.000001000.00000 182 D98 0.07491 0.07491 0.000001000.00000 183 D99 0.07914 0.07914 0.000001000.00000 184 D100 0.07538 0.07538 0.000001000.00000 185 D101 0.07759 0.07759 0.000001000.00000 186 D102 0.08181 0.08181 0.000001000.00000 187 D103 0.07805 0.07805 0.000001000.00000 188 D104 0.01887 0.01887 0.000001000.00000 189 D105 0.01834 0.01834 0.000001000.00000 190 D106 0.01633 0.01633 0.000001000.00000 RFO step: Lambda0=4.238071067D-02 Lambda=-3.05781279D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.02989132 RMS(Int)= 0.00089036 Iteration 2 RMS(Cart)= 0.00065890 RMS(Int)= 0.00057613 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00057613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64741 -0.01175 0.00000 -0.03306 -0.03300 2.61442 R2 3.77566 0.04486 0.00000 0.17104 0.17100 3.94666 R3 2.92461 0.00107 0.00000 -0.00143 -0.00158 2.92302 R4 2.03069 -0.00097 0.00000 -0.00094 -0.00094 2.02974 R5 2.65769 -0.02425 0.00000 0.01179 0.01161 2.66929 R6 2.02532 -0.00036 0.00000 0.00012 0.00012 2.02544 R7 2.63814 -0.01645 0.00000 -0.03524 -0.03548 2.60266 R8 2.02535 -0.00046 0.00000 -0.00002 -0.00002 2.02533 R9 3.92081 0.03416 0.00000 0.15046 0.14912 4.06992 R10 2.86127 0.00880 0.00000 0.00302 0.00346 2.86473 R11 2.03156 -0.00050 0.00000 -0.00075 -0.00075 2.03082 R12 3.13801 0.03755 0.00000 -0.00136 -0.00046 3.13755 R13 2.82912 -0.00512 0.00000 -0.00473 -0.00468 2.82445 R14 2.60907 -0.00429 0.00000 -0.01977 -0.01950 2.58958 R15 1.94982 0.01182 0.00000 0.00545 0.00664 1.95645 R16 2.64510 -0.00541 0.00000 -0.00951 -0.00957 2.63553 R17 2.24584 0.00482 0.00000 0.00076 0.00076 2.24660 R18 2.64752 -0.00089 0.00000 -0.00602 -0.00612 2.64140 R19 2.82374 0.00040 0.00000 0.00511 0.00510 2.82884 R20 2.24479 0.00294 0.00000 0.00043 0.00043 2.24522 R21 1.99986 -0.01544 0.00000 -0.00965 -0.00965 1.99021 R22 3.53917 0.05600 0.00000 -0.02577 -0.02608 3.51309 R23 2.90228 -0.00298 0.00000 -0.00224 -0.00217 2.90011 R24 2.04344 0.01269 0.00000 0.01001 0.01051 2.05396 R25 2.04837 0.00055 0.00000 -0.00022 -0.00022 2.04815 R26 2.04712 0.00008 0.00000 0.00030 0.00030 2.04742 R27 2.05070 -0.00086 0.00000 0.00018 0.00018 2.05088 A1 1.72667 0.00063 0.00000 -0.00966 -0.00972 1.71695 A2 2.09599 0.00164 0.00000 0.01390 0.01355 2.10954 A3 2.16768 -0.00715 0.00000 -0.01752 -0.01830 2.14938 A4 1.38412 0.01422 0.00000 -0.01544 -0.01622 1.36790 A5 1.90550 -0.00534 0.00000 -0.00838 -0.00766 1.89784 A6 1.95544 0.00321 0.00000 0.01924 0.01945 1.97490 A7 2.08567 0.00421 0.00000 0.00585 0.00573 2.09139 A8 2.10232 -0.00331 0.00000 -0.00292 -0.00287 2.09945 A9 2.08658 -0.00120 0.00000 -0.00347 -0.00342 2.08316 A10 2.08702 0.00154 0.00000 0.00092 0.00053 2.08755 A11 2.09333 -0.00009 0.00000 -0.00230 -0.00216 2.09118 A12 2.10188 -0.00157 0.00000 0.00083 0.00099 2.10287 A13 1.61942 0.00362 0.00000 -0.00431 -0.00409 1.61532 A14 2.08069 -0.00381 0.00000 0.00362 0.00347 2.08416 A15 2.11687 -0.00125 0.00000 -0.00191 -0.00229 2.11458 A16 2.13393 0.00239 0.00000 -0.03199 -0.03263 2.10130 A17 1.57800 0.01104 0.00000 -0.01086 -0.01106 1.56694 A18 1.91413 -0.00672 0.00000 -0.01855 -0.01852 1.89562 A19 1.99369 0.00146 0.00000 0.01368 0.01356 2.00725 A20 1.32088 0.01095 0.00000 0.00597 0.00613 1.32701 A21 1.61136 -0.00393 0.00000 0.00044 0.00068 1.61203 A22 2.31819 -0.00103 0.00000 -0.00021 -0.00045 2.31775 A23 1.96802 -0.00301 0.00000 -0.00335 -0.00308 1.96494 A24 0.91468 0.00491 0.00000 -0.06815 -0.06781 0.84687 A25 1.87198 0.00112 0.00000 0.00806 0.00794 1.87992 A26 1.97394 -0.00041 0.00000 0.02022 0.01983 1.99378 A27 2.30407 -0.00031 0.00000 0.01228 0.00958 2.31365 A28 1.86057 0.00530 0.00000 0.00552 0.00556 1.86613 A29 2.24978 0.00336 0.00000 0.00446 0.00423 2.25401 A30 2.16157 -0.00790 0.00000 -0.00535 -0.00563 2.15594 A31 1.94274 -0.00683 0.00000 -0.01322 -0.01314 1.92959 A32 1.84497 0.00518 0.00000 0.01275 0.01269 1.85765 A33 2.13238 0.00132 0.00000 0.00080 0.00056 2.13294 A34 2.29670 -0.00589 0.00000 -0.00936 -0.00955 2.28715 A35 1.88132 -0.01059 0.00000 -0.02510 -0.02466 1.85665 A36 2.37619 0.01117 0.00000 0.04922 0.04860 2.42479 A37 1.04248 0.01451 0.00000 -0.04663 -0.04453 0.99795 A38 1.90179 -0.00472 0.00000 -0.01261 -0.01260 1.88919 A39 2.36609 0.00407 0.00000 0.02857 0.02590 2.39199 A40 1.49061 -0.00058 0.00000 -0.02366 -0.02377 1.46684 A41 1.84753 -0.00218 0.00000 0.01634 0.01742 1.86496 A42 2.42666 0.01680 0.00000 0.01072 0.01042 2.43708 A43 0.87560 0.00499 0.00000 0.05129 0.05055 0.92615 A44 1.98948 -0.00882 0.00000 -0.01675 -0.01753 1.97195 A45 1.86461 -0.00117 0.00000 0.00167 0.00188 1.86649 A46 1.89746 0.00510 0.00000 0.00900 0.00956 1.90702 A47 1.87939 -0.00069 0.00000 0.00279 0.00275 1.88214 A48 1.91224 0.00307 0.00000 0.00624 0.00660 1.91884 A49 1.91965 0.00261 0.00000 -0.00311 -0.00345 1.91620 A50 1.92970 -0.00108 0.00000 0.00491 0.00472 1.93443 A51 1.91527 0.00210 0.00000 0.00709 0.00726 1.92252 A52 1.91558 -0.00376 0.00000 -0.01471 -0.01480 1.90077 A53 1.90435 -0.00122 0.00000 0.00015 -0.00016 1.90419 A54 1.89834 0.00526 0.00000 0.00751 0.00790 1.90624 A55 1.90024 -0.00126 0.00000 -0.00502 -0.00505 1.89519 A56 1.71214 -0.00371 0.00000 0.09600 0.09649 1.80863 A57 1.71012 0.00774 0.00000 0.06357 0.06374 1.77386 D1 -0.99476 -0.00763 0.00000 -0.02476 -0.02379 -1.01855 D2 2.00550 -0.01018 0.00000 -0.02948 -0.02860 1.97690 D3 0.44963 0.00934 0.00000 -0.04693 -0.04724 0.40239 D4 -2.83329 0.00679 0.00000 -0.05165 -0.05206 -2.88535 D5 -3.09938 0.00316 0.00000 0.00525 0.00484 -3.09454 D6 -0.09912 0.00061 0.00000 0.00053 0.00002 -0.09909 D7 1.01222 -0.00015 0.00000 0.02062 0.02039 1.03261 D8 -1.53165 0.01299 0.00000 0.00768 0.00730 -1.52435 D9 -2.95100 0.00834 0.00000 0.07122 0.07254 -2.87846 D10 -1.06703 -0.00281 0.00000 0.00634 0.00621 -1.06082 D11 2.67228 0.01034 0.00000 -0.00660 -0.00688 2.66540 D12 1.25293 0.00569 0.00000 0.05695 0.05837 1.31130 D13 -2.98327 -0.01091 0.00000 -0.01005 -0.01031 -2.99358 D14 0.75604 0.00223 0.00000 -0.02299 -0.02339 0.73265 D15 -0.66331 -0.00242 0.00000 0.04056 0.04185 -0.62146 D16 -0.03219 -0.00858 0.00000 0.06321 0.06318 0.03099 D17 -2.10587 -0.00172 0.00000 0.06850 0.06876 -2.03711 D18 2.10635 -0.00686 0.00000 0.06648 0.06668 2.17303 D19 1.61182 -0.00001 0.00000 0.04116 0.04024 1.65206 D20 -0.46186 0.00684 0.00000 0.04644 0.04582 -0.41604 D21 -2.53283 0.00170 0.00000 0.04442 0.04374 -2.48908 D22 -2.81241 -0.00083 0.00000 0.02496 0.02415 -2.78826 D23 1.39709 0.00602 0.00000 0.03024 0.02973 1.42683 D24 -0.67387 0.00088 0.00000 0.02822 0.02766 -0.64622 D25 -0.22711 0.00279 0.00000 0.00022 0.00012 -0.22698 D26 2.86780 -0.00037 0.00000 -0.01328 -0.01341 2.85440 D27 3.05453 0.00549 0.00000 0.00486 0.00486 3.05939 D28 -0.13375 0.00233 0.00000 -0.00864 -0.00867 -0.14242 D29 1.18221 0.00340 0.00000 0.01474 0.01460 1.19681 D30 -0.42407 -0.01104 0.00000 0.02937 0.02939 -0.39468 D31 -3.09237 -0.00270 0.00000 -0.01149 -0.01143 -3.10380 D32 1.16466 0.00225 0.00000 0.02127 0.02092 1.18558 D33 -1.91247 0.00654 0.00000 0.02839 0.02831 -1.88416 D34 2.76444 -0.00790 0.00000 0.04302 0.04311 2.80754 D35 0.09614 0.00044 0.00000 0.00216 0.00228 0.09842 D36 -1.93001 0.00539 0.00000 0.03492 0.03463 -1.89538 D37 1.63940 -0.00289 0.00000 0.02390 0.02406 1.66346 D38 -0.90586 0.00331 0.00000 0.01168 0.01197 -0.89389 D39 -3.11146 0.00199 0.00000 -0.00913 -0.00941 -3.12087 D40 -2.56202 -0.00592 0.00000 0.02672 0.02682 -2.53520 D41 1.17591 0.00029 0.00000 0.01450 0.01473 1.19064 D42 -1.02969 -0.00104 0.00000 -0.00631 -0.00664 -1.03634 D43 -0.53738 -0.00114 0.00000 0.03372 0.03388 -0.50350 D44 -3.08264 0.00506 0.00000 0.02150 0.02180 -3.06085 D45 0.99494 0.00374 0.00000 0.00069 0.00042 0.99536 D46 0.79271 0.00887 0.00000 -0.00660 -0.00641 0.78630 D47 2.89417 0.00802 0.00000 0.00128 0.00118 2.89535 D48 -1.30149 0.00544 0.00000 -0.00959 -0.00967 -1.31116 D49 -0.83784 -0.00131 0.00000 0.00428 0.00439 -0.83344 D50 1.26362 -0.00216 0.00000 0.01217 0.01199 1.27561 D51 -2.93204 -0.00474 0.00000 0.00129 0.00114 -2.93090 D52 -2.79023 0.00051 0.00000 0.02764 0.02804 -2.76219 D53 -0.68877 -0.00034 0.00000 0.03552 0.03564 -0.65313 D54 1.39876 -0.00292 0.00000 0.02465 0.02479 1.42354 D55 -1.28847 0.00077 0.00000 0.02701 0.02788 -1.26059 D56 0.81299 -0.00008 0.00000 0.03489 0.03548 0.84847 D57 2.90052 -0.00266 0.00000 0.02402 0.02462 2.92514 D58 0.03560 0.00240 0.00000 -0.01150 -0.01159 0.02401 D59 2.05596 0.00426 0.00000 -0.00445 -0.00465 2.05131 D60 -2.23009 0.00603 0.00000 0.00916 0.00876 -2.22133 D61 -2.50047 0.00659 0.00000 -0.01262 -0.01253 -2.51300 D62 0.79941 0.00199 0.00000 -0.04442 -0.04452 0.75489 D63 0.06796 -0.00035 0.00000 -0.00353 -0.00342 0.06453 D64 -2.91535 -0.00495 0.00000 -0.03532 -0.03541 -2.95076 D65 2.74590 0.00018 0.00000 0.06368 0.06376 2.80966 D66 -0.23741 -0.00442 0.00000 0.03188 0.03177 -0.20563 D67 -0.08869 -0.00148 0.00000 -0.01754 -0.01722 -0.10592 D68 2.62795 -0.00422 0.00000 0.01621 0.01601 2.64396 D69 -1.21622 -0.01142 0.00000 0.07754 0.07869 -1.13754 D70 -2.78431 0.00351 0.00000 -0.02485 -0.02439 -2.80870 D71 -0.06767 0.00077 0.00000 0.00889 0.00885 -0.05882 D72 2.37134 -0.00643 0.00000 0.07023 0.07152 2.44287 D73 2.38737 0.01757 0.00000 0.00645 0.00693 2.39430 D74 0.94403 0.00274 0.00000 -0.11259 -0.11267 0.83137 D75 -2.62251 0.00000 0.00000 -0.07885 -0.07943 -2.70194 D76 -0.18350 -0.00720 0.00000 -0.01751 -0.01675 -0.20025 D77 -0.16747 0.01680 0.00000 -0.08129 -0.08135 -0.24882 D78 2.21962 -0.00128 0.00000 -0.00995 -0.00967 2.20995 D79 -1.53436 -0.00010 0.00000 0.07845 0.07977 -1.45460 D80 -0.04145 0.00033 0.00000 -0.00218 -0.00243 -0.04388 D81 2.95190 0.00583 0.00000 0.02864 0.02836 2.98025 D82 0.00128 -0.00003 0.00000 0.00734 0.00760 0.00889 D83 -3.01097 -0.00390 0.00000 -0.02146 -0.02121 -3.03217 D84 2.58258 -0.01496 0.00000 0.00039 0.00069 2.58328 D85 0.04337 -0.00046 0.00000 -0.01012 -0.01028 0.03308 D86 -2.60863 0.00153 0.00000 -0.06178 -0.06081 -2.66943 D87 -1.79732 -0.00476 0.00000 0.03838 0.03875 -1.75857 D88 -0.70551 -0.00968 0.00000 0.03437 0.03436 -0.67115 D89 3.03846 0.00482 0.00000 0.02386 0.02338 3.06184 D90 0.38647 0.00681 0.00000 -0.02780 -0.02714 0.35933 D91 1.19778 0.00052 0.00000 0.07235 0.07242 1.27019 D92 1.55748 -0.00003 0.00000 0.01910 0.02003 1.57751 D93 -2.73820 -0.00111 0.00000 -0.02529 -0.02495 -2.76315 D94 -1.59873 -0.02178 0.00000 0.07829 0.07604 -1.52269 D95 -0.53543 0.00333 0.00000 -0.03465 -0.03438 -0.56981 D96 -2.64340 0.00220 0.00000 -0.04660 -0.04629 -2.68968 D97 1.56908 0.00137 0.00000 -0.04499 -0.04470 1.52438 D98 1.52983 -0.00391 0.00000 -0.04076 -0.04067 1.48916 D99 -0.57814 -0.00505 0.00000 -0.05270 -0.05257 -0.63071 D100 -2.64885 -0.00587 0.00000 -0.05109 -0.05099 -2.69983 D101 -2.66585 0.00057 0.00000 -0.03931 -0.03941 -2.70526 D102 1.50936 -0.00056 0.00000 -0.05126 -0.05131 1.45805 D103 -0.56134 -0.00139 0.00000 -0.04965 -0.04973 -0.61107 D104 0.49122 -0.00744 0.00000 -0.01857 -0.01993 0.47129 D105 -1.65272 0.00414 0.00000 -0.00114 -0.00167 -1.65439 D106 2.54768 -0.00064 0.00000 -0.00856 -0.00931 2.53837 Item Value Threshold Converged? Maximum Force 0.056000 0.000450 NO RMS Force 0.008947 0.000300 NO Maximum Displacement 0.138420 0.001800 NO RMS Displacement 0.029949 0.001200 NO Predicted change in Energy=-1.203611D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901141 1.599227 -0.054888 2 6 0 -3.099685 0.901614 1.123227 3 6 0 -3.046873 -0.509927 1.121361 4 6 0 -3.067946 -1.190065 -0.076069 5 6 0 -1.110106 -0.479606 -0.624324 6 6 0 0.258250 -1.064466 -0.484793 7 8 0 1.125667 -0.007164 -0.211339 8 6 0 0.435988 1.208572 -0.220951 9 6 0 -0.994758 0.881552 -0.515752 10 6 0 -3.144502 0.926392 -1.426256 11 6 0 -3.649378 -0.517696 -1.304061 12 1 0 -2.887951 2.671966 -0.107198 13 1 0 -3.159759 1.423942 2.057226 14 1 0 -2.935015 -1.040227 2.045988 15 1 0 -3.063636 -2.264316 -0.105484 16 1 0 -1.783386 -1.087771 -1.123017 17 8 0 0.623390 -2.177086 -0.690010 18 8 0 0.992815 2.253335 -0.120753 19 1 0 -1.412717 1.730007 -0.979012 20 1 0 -2.187730 0.902147 -1.941394 21 1 0 -3.852337 1.518610 -1.994537 22 1 0 -3.372955 -1.066642 -2.196311 23 1 0 -4.731591 -0.512129 -1.222720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383489 0.000000 3 C 2.419366 1.412530 0.000000 4 C 2.794356 2.411315 1.377269 0.000000 5 C 2.802429 2.986658 2.607566 2.153711 0.000000 6 C 4.154736 4.210336 3.716327 3.353567 1.494634 7 O 4.338220 4.523334 4.408962 4.359351 2.322163 8 C 3.364018 3.795000 4.109180 4.248765 2.324449 9 C 2.088480 2.667841 2.971116 2.963617 1.370345 10 C 1.546798 2.549998 2.926243 2.511624 2.599748 11 C 2.569369 2.865018 2.499149 1.515951 2.628953 12 H 1.074095 2.166316 3.414536 3.866349 3.655210 13 H 2.135096 1.071816 2.151380 3.375264 3.874955 14 H 3.373655 2.156235 1.071758 2.131490 3.282553 15 H 3.867290 3.396195 2.140866 1.074662 2.696416 16 H 3.100038 3.276570 2.639609 1.660319 1.035309 17 O 5.204444 5.160185 4.419425 3.870025 2.427089 18 O 3.949061 4.485889 5.049509 5.324357 3.484943 19 H 1.756848 2.819842 3.478411 3.475904 2.258266 20 H 2.133959 3.197432 3.480309 2.937953 2.192074 21 H 2.161830 3.266133 3.804281 3.410675 3.659259 22 H 3.451834 3.868855 3.379824 2.145621 2.817133 23 H 3.028565 3.188300 2.886693 2.131225 3.670734 6 7 8 9 10 6 C 0.000000 7 O 1.394661 0.000000 8 C 2.295192 1.397770 0.000000 9 C 2.314730 2.319199 1.496958 0.000000 10 C 4.053220 4.536727 3.788443 2.335044 0.000000 11 C 4.029853 4.925012 4.565451 3.102633 1.534672 12 H 4.899193 4.826770 3.633598 2.637552 2.202899 13 H 4.933236 5.055623 4.262144 3.406117 3.518869 14 H 4.074602 4.759399 4.643250 3.744375 3.995992 15 H 3.552245 4.759853 4.931698 3.787487 3.454214 16 H 2.139194 3.234418 3.318514 2.206567 2.449784 17 O 1.188849 2.278151 3.423129 3.464684 4.936663 18 O 3.417590 2.266211 1.188119 2.447092 4.536795 19 H 3.293245 3.170248 2.065009 1.053174 1.960844 20 H 3.460068 3.846886 3.152414 1.859048 1.086908 21 H 5.084146 5.503481 4.650964 3.280001 1.083834 22 H 4.014343 5.029931 4.856613 3.503649 2.148804 23 H 5.074262 5.965346 5.537891 4.050441 2.151655 11 12 13 14 15 11 C 0.000000 12 H 3.490873 0.000000 13 H 3.912536 2.513200 0.000000 14 H 3.464994 4.291713 2.474422 0.000000 15 H 2.197809 4.939408 4.276657 2.478662 0.000000 16 H 1.959512 4.048157 4.279842 3.372107 2.014615 17 O 4.624628 6.015188 5.901434 4.630376 3.734092 18 O 5.534328 3.903303 4.761864 5.565084 6.071589 19 H 3.187551 1.955419 3.516329 4.375181 4.409445 20 H 2.135079 2.643264 4.148020 4.497829 3.763544 21 H 2.159743 2.412949 4.111619 4.869801 4.301290 22 H 1.083449 4.310083 4.933664 4.264926 2.429333 23 H 1.085280 3.844719 4.120325 3.767098 2.664667 16 17 18 19 20 16 H 0.000000 17 O 2.677064 0.000000 18 O 4.458118 4.482093 0.000000 19 H 2.845700 4.415272 2.607117 0.000000 20 H 2.189294 4.353163 3.905932 1.487339 0.000000 21 H 3.439960 5.949125 5.246559 2.650986 1.775885 22 H 1.918107 4.412800 5.864310 3.625686 2.312114 23 H 3.005532 5.633089 6.452205 4.012667 2.997983 21 22 23 21 H 0.000000 22 H 2.637052 0.000000 23 H 2.343649 1.761039 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 1.526556 -1.475993 0.031893 2 6 0 1.758032 -0.924420 1.279381 3 6 0 1.709328 0.477177 1.447893 4 6 0 1.700925 1.295806 0.340352 5 6 0 -0.272719 0.655646 -0.237053 6 6 0 -1.635216 1.219270 0.007611 7 8 0 -2.498245 0.136626 0.175371 8 6 0 -1.812624 -1.069049 0.002069 9 6 0 -0.389165 -0.708746 -0.289187 10 6 0 1.735773 -0.643733 -1.255024 11 6 0 2.247917 0.775451 -0.974234 12 1 0 1.508851 -2.534754 -0.148085 13 1 0 1.841093 -1.554813 2.142222 14 1 0 1.623358 0.892919 2.431982 15 1 0 1.698994 2.365849 0.439867 16 1 0 0.389006 1.319308 -0.676984 17 8 0 -2.002358 2.348371 -0.053219 18 8 0 -2.369687 -2.118424 -0.008831 19 1 0 0.013987 -1.495528 -0.861566 20 1 0 0.765870 -0.558205 -1.738080 21 1 0 2.426692 -1.163478 -1.908623 22 1 0 1.949756 1.427221 -1.786735 23 1 0 3.331873 0.760439 -0.922784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2647545 0.7295418 0.5681690 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 804.2502497008 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.09D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000578 -0.003100 -0.000397 Ang= -0.36 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.459155502 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0012 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 -0.045942357 -0.028197314 0.019974627 2 6 -0.003556968 0.008970224 -0.012590698 3 6 -0.018680606 -0.005078887 -0.013222190 4 6 -0.046374773 0.006640861 0.049949965 5 6 0.049115351 0.012998125 -0.014831244 6 6 -0.007896350 0.013858959 0.006215095 7 8 0.003424992 -0.004718684 0.005022391 8 6 0.002659164 -0.022581060 0.012383257 9 6 0.066454789 0.013611920 -0.001793555 10 6 -0.028867055 0.003402646 -0.011559544 11 6 -0.010012864 0.006618797 0.003622960 12 1 0.003552714 0.000022869 0.008584222 13 1 0.005060582 0.000848735 -0.000309699 14 1 0.002068670 -0.000103314 -0.000647380 15 1 0.007244262 0.000029229 0.004346878 16 1 0.027495089 0.000309535 -0.035288932 17 8 0.002920272 -0.003817912 0.004646116 18 8 -0.001737190 0.003788996 0.001462557 19 1 0.032898681 -0.004387853 -0.006649286 20 1 -0.035389675 0.003677575 -0.020967704 21 1 -0.001439906 -0.000849876 0.000727880 22 1 -0.003858641 -0.000550372 -0.001306275 23 1 0.000861820 -0.004493201 0.002230558 ------------------------------------------------------------------- Cartesian Forces: Max 0.066454789 RMS 0.018459481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053319017 RMS 0.008572892 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 --- -0.00407 0.00920 0.01004 0.01164 0.01338 Eigenvalues --- 0.01550 0.01703 0.01833 0.01864 0.02072 Eigenvalues --- 0.02195 0.02529 0.02837 0.03011 0.03619 Eigenvalues --- 0.03886 0.04201 0.04657 0.04865 0.05197 Eigenvalues --- 0.05792 0.06021 0.06423 0.06688 0.07184 Eigenvalues --- 0.07536 0.07776 0.08541 0.08882 0.09689 Eigenvalues --- 0.10386 0.11007 0.14454 0.15545 0.15824 Eigenvalues --- 0.15966 0.16759 0.20514 0.23130 0.24754 Eigenvalues --- 0.24801 0.25330 0.28619 0.30730 0.31355 Eigenvalues --- 0.32996 0.33633 0.35396 0.35553 0.35700 Eigenvalues --- 0.35800 0.36420 0.36422 0.36798 0.36987 Eigenvalues --- 0.36988 0.37228 0.37716 0.41659 0.42752 Eigenvalues --- 0.43651 1.11249 1.112631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R22 D94 D77 D69 D74 1 0.35445 -0.25221 0.23355 -0.22494 0.20995 R12 A56 D72 D16 D18 1 0.19827 -0.18064 -0.16814 -0.15859 -0.15447 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03326 0.03326 0.04167 -0.00407 2 R2 -0.09343 -0.09343 -0.00113 0.00920 3 R3 0.01055 0.01055 0.00194 0.01004 4 R4 0.00092 0.00092 0.00438 0.01164 5 R5 -0.03786 -0.03786 0.00186 0.01338 6 R6 -0.00049 -0.00049 0.00304 0.01550 7 R7 0.03348 0.03348 -0.01524 0.01703 8 R8 -0.00050 -0.00050 -0.00005 0.01833 9 R9 -0.08862 -0.08862 0.00352 0.01864 10 R10 0.00708 0.00708 0.00885 0.02072 11 R11 0.00106 0.00106 -0.00205 0.02195 12 R12 0.19827 0.19827 0.00022 0.02529 13 R13 -0.00020 -0.00020 -0.00338 0.02837 14 R14 0.02616 0.02616 -0.00223 0.03011 15 R15 0.00130 0.00130 -0.00232 0.03619 16 R16 0.00923 0.00923 -0.01015 0.03886 17 R17 0.00109 0.00109 -0.01240 0.04201 18 R18 0.00784 0.00784 0.00602 0.04657 19 R19 -0.00308 -0.00308 0.03660 0.04865 20 R20 0.00090 0.00090 -0.00162 0.05197 21 R21 -0.00127 -0.00127 0.00903 0.05792 22 R22 0.35445 0.35445 -0.00462 0.06021 23 R23 0.00470 0.00470 0.00432 0.06423 24 R24 -0.00398 -0.00398 -0.00038 0.06688 25 R25 -0.00006 -0.00006 0.01639 0.07184 26 R26 0.00010 0.00010 -0.00242 0.07536 27 R27 -0.00156 -0.00156 0.01174 0.07776 28 A1 0.01781 0.01781 -0.00100 0.08541 29 A2 -0.01032 -0.01032 0.00372 0.08882 30 A3 -0.00589 -0.00589 -0.00169 0.09689 31 A4 0.09293 0.09293 0.01013 0.10386 32 A5 -0.00826 -0.00826 -0.00087 0.11007 33 A6 -0.01700 -0.01700 0.00323 0.14454 34 A7 -0.00845 -0.00845 0.00003 0.15545 35 A8 -0.00229 -0.00229 0.00003 0.15824 36 A9 0.00831 0.00831 0.00073 0.15966 37 A10 -0.00560 -0.00560 0.00227 0.16759 38 A11 0.00827 0.00827 -0.00295 0.20514 39 A12 -0.00331 -0.00331 0.00259 0.23130 40 A13 0.02383 0.02383 -0.00333 0.24754 41 A14 -0.01664 -0.01664 0.00076 0.24801 42 A15 -0.01112 -0.01112 0.00293 0.25330 43 A16 0.05849 0.05849 0.00595 0.28619 44 A17 0.06868 0.06868 -0.00132 0.30730 45 A18 0.00229 0.00229 0.00334 0.31355 46 A19 -0.01141 -0.01141 -0.00029 0.32996 47 A20 0.03951 0.03951 -0.00675 0.33633 48 A21 -0.00780 -0.00780 -0.00035 0.35396 49 A22 -0.01592 -0.01592 0.00014 0.35553 50 A23 -0.00838 -0.00838 0.00008 0.35700 51 A24 0.14565 0.14565 0.00169 0.35800 52 A25 -0.00712 -0.00712 -0.00025 0.36420 53 A26 -0.02892 -0.02892 -0.00015 0.36422 54 A27 -0.01768 -0.01768 -0.00714 0.36798 55 A28 -0.00026 -0.00026 -0.00011 0.36987 56 A29 -0.00283 -0.00283 -0.00017 0.36988 57 A30 0.00156 0.00156 -0.00126 0.37228 58 A31 0.00692 0.00692 -0.01089 0.37716 59 A32 -0.00668 -0.00668 0.00513 0.41659 60 A33 0.00052 0.00052 -0.00288 0.42752 61 A34 0.00449 0.00449 -0.00455 0.43651 62 A35 0.00808 0.00808 0.00131 1.11249 63 A36 -0.05529 -0.05529 0.00181 1.11263 64 A37 0.14864 0.14864 0.000001000.00000 65 A38 0.00652 0.00652 0.000001000.00000 66 A39 -0.02874 -0.02874 0.000001000.00000 67 A40 0.03403 0.03403 0.000001000.00000 68 A41 -0.04674 -0.04674 0.000001000.00000 69 A42 0.08359 0.08359 0.000001000.00000 70 A43 -0.07354 -0.07354 0.000001000.00000 71 A44 0.00500 0.00500 0.000001000.00000 72 A45 -0.00053 -0.00053 0.000001000.00000 73 A46 -0.00575 -0.00575 0.000001000.00000 74 A47 -0.00906 -0.00906 0.000001000.00000 75 A48 0.00379 0.00379 0.000001000.00000 76 A49 0.00662 0.00662 0.000001000.00000 77 A50 -0.00452 -0.00452 0.000001000.00000 78 A51 0.00035 0.00035 0.000001000.00000 79 A52 0.00043 0.00043 0.000001000.00000 80 A53 -0.00140 -0.00140 0.000001000.00000 81 A54 0.00273 0.00273 0.000001000.00000 82 A55 0.00259 0.00259 0.000001000.00000 83 A56 -0.18064 -0.18064 0.000001000.00000 84 A57 -0.08804 -0.08804 0.000001000.00000 85 D1 0.00261 0.00261 0.000001000.00000 86 D2 -0.01595 -0.01595 0.000001000.00000 87 D3 0.12078 0.12078 0.000001000.00000 88 D4 0.10223 0.10223 0.000001000.00000 89 D5 0.00178 0.00178 0.000001000.00000 90 D6 -0.01678 -0.01678 0.000001000.00000 91 D7 -0.01088 -0.01088 0.000001000.00000 92 D8 0.07627 0.07627 0.000001000.00000 93 D9 -0.08702 -0.08702 0.000001000.00000 94 D10 -0.00238 -0.00238 0.000001000.00000 95 D11 0.08476 0.08476 0.000001000.00000 96 D12 -0.07852 -0.07852 0.000001000.00000 97 D13 -0.01159 -0.01159 0.000001000.00000 98 D14 0.07555 0.07555 0.000001000.00000 99 D15 -0.08773 -0.08773 0.000001000.00000 100 D16 -0.15859 -0.15859 0.000001000.00000 101 D17 -0.14999 -0.14999 0.000001000.00000 102 D18 -0.15447 -0.15447 0.000001000.00000 103 D19 -0.08113 -0.08113 0.000001000.00000 104 D20 -0.07254 -0.07254 0.000001000.00000 105 D21 -0.07701 -0.07701 0.000001000.00000 106 D22 -0.05262 -0.05262 0.000001000.00000 107 D23 -0.04403 -0.04403 0.000001000.00000 108 D24 -0.04850 -0.04850 0.000001000.00000 109 D25 0.02074 0.02074 0.000001000.00000 110 D26 0.00850 0.00850 0.000001000.00000 111 D27 0.03999 0.03999 0.000001000.00000 112 D28 0.02775 0.02775 0.000001000.00000 113 D29 -0.01687 -0.01687 0.000001000.00000 114 D30 -0.10833 -0.10833 0.000001000.00000 115 D31 -0.00139 -0.00139 0.000001000.00000 116 D32 -0.03385 -0.03385 0.000001000.00000 117 D33 -0.00495 -0.00495 0.000001000.00000 118 D34 -0.09641 -0.09641 0.000001000.00000 119 D35 0.01053 0.01053 0.000001000.00000 120 D36 -0.02193 -0.02193 0.000001000.00000 121 D37 -0.08230 -0.08230 0.000001000.00000 122 D38 -0.01051 -0.01051 0.000001000.00000 123 D39 0.02927 0.02927 0.000001000.00000 124 D40 -0.09510 -0.09510 0.000001000.00000 125 D41 -0.02331 -0.02331 0.000001000.00000 126 D42 0.01647 0.01647 0.000001000.00000 127 D43 -0.08122 -0.08122 0.000001000.00000 128 D44 -0.00943 -0.00943 0.000001000.00000 129 D45 0.03035 0.03035 0.000001000.00000 130 D46 0.05630 0.05630 0.000001000.00000 131 D47 0.05182 0.05182 0.000001000.00000 132 D48 0.05545 0.05545 0.000001000.00000 133 D49 -0.00942 -0.00942 0.000001000.00000 134 D50 -0.01391 -0.01391 0.000001000.00000 135 D51 -0.01028 -0.01028 0.000001000.00000 136 D52 -0.04414 -0.04414 0.000001000.00000 137 D53 -0.04863 -0.04863 0.000001000.00000 138 D54 -0.04500 -0.04500 0.000001000.00000 139 D55 -0.03066 -0.03066 0.000001000.00000 140 D56 -0.03514 -0.03514 0.000001000.00000 141 D57 -0.03151 -0.03151 0.000001000.00000 142 D58 0.03470 0.03470 0.000001000.00000 143 D59 0.03704 0.03704 0.000001000.00000 144 D60 0.02443 0.02443 0.000001000.00000 145 D61 0.07726 0.07726 0.000001000.00000 146 D62 0.09067 0.09067 0.000001000.00000 147 D63 0.00782 0.00782 0.000001000.00000 148 D64 0.02122 0.02122 0.000001000.00000 149 D65 -0.09974 -0.09974 0.000001000.00000 150 D66 -0.08633 -0.08633 0.000001000.00000 151 D67 0.01506 0.01506 0.000001000.00000 152 D68 -0.06643 -0.06643 0.000001000.00000 153 D69 -0.22494 -0.22494 0.000001000.00000 154 D70 0.07186 0.07186 0.000001000.00000 155 D71 -0.00963 -0.00963 0.000001000.00000 156 D72 -0.16814 -0.16814 0.000001000.00000 157 D73 0.09546 0.09546 0.000001000.00000 158 D74 0.20995 0.20995 0.000001000.00000 159 D75 0.12846 0.12846 0.000001000.00000 160 D76 -0.03005 -0.03005 0.000001000.00000 161 D77 0.23355 0.23355 0.000001000.00000 162 D78 -0.01314 -0.01314 0.000001000.00000 163 D79 -0.15319 -0.15319 0.000001000.00000 164 D80 -0.00352 -0.00352 0.000001000.00000 165 D81 -0.01637 -0.01637 0.000001000.00000 166 D82 -0.00241 -0.00241 0.000001000.00000 167 D83 0.01264 0.01264 0.000001000.00000 168 D84 -0.08062 -0.08062 0.000001000.00000 169 D85 0.00766 0.00766 0.000001000.00000 170 D86 0.11552 0.11552 0.000001000.00000 171 D87 -0.10739 -0.10739 0.000001000.00000 172 D88 -0.09794 -0.09794 0.000001000.00000 173 D89 -0.00966 -0.00966 0.000001000.00000 174 D90 0.09820 0.09820 0.000001000.00000 175 D91 -0.12471 -0.12471 0.000001000.00000 176 D92 -0.03116 -0.03116 0.000001000.00000 177 D93 0.04972 0.04972 0.000001000.00000 178 D94 -0.25221 -0.25221 0.000001000.00000 179 D95 0.07271 0.07271 0.000001000.00000 180 D96 0.07608 0.07608 0.000001000.00000 181 D97 0.07218 0.07218 0.000001000.00000 182 D98 0.06911 0.06911 0.000001000.00000 183 D99 0.07248 0.07248 0.000001000.00000 184 D100 0.06858 0.06858 0.000001000.00000 185 D101 0.07387 0.07387 0.000001000.00000 186 D102 0.07724 0.07724 0.000001000.00000 187 D103 0.07334 0.07334 0.000001000.00000 188 D104 0.02069 0.02069 0.000001000.00000 189 D105 0.02009 0.02009 0.000001000.00000 190 D106 0.01710 0.01710 0.000001000.00000 RFO step: Lambda0=3.968118593D-02 Lambda=-3.44297661D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.02960632 RMS(Int)= 0.00090825 Iteration 2 RMS(Cart)= 0.00066719 RMS(Int)= 0.00059053 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00059052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61442 -0.01849 0.00000 -0.03473 -0.03468 2.57973 R2 3.94666 0.05332 0.00000 0.17405 0.17376 4.12042 R3 2.92302 -0.00123 0.00000 -0.00422 -0.00401 2.91901 R4 2.02974 -0.00035 0.00000 -0.00038 -0.00038 2.02937 R5 2.66929 -0.00863 0.00000 0.02317 0.02301 2.69230 R6 2.02544 -0.00014 0.00000 0.00031 0.00031 2.02574 R7 2.60266 -0.02087 0.00000 -0.03479 -0.03500 2.56766 R8 2.02533 -0.00029 0.00000 0.00017 0.00017 2.02550 R9 4.06992 0.04045 0.00000 0.14820 0.14673 4.21666 R10 2.86473 0.00715 0.00000 0.00257 0.00296 2.86769 R11 2.03082 -0.00012 0.00000 -0.00042 -0.00042 2.03040 R12 3.13755 0.03821 0.00000 -0.00137 -0.00032 3.13723 R13 2.82445 -0.00268 0.00000 -0.00105 -0.00104 2.82341 R14 2.58958 -0.00938 0.00000 -0.02367 -0.02342 2.56615 R15 1.95645 0.00972 0.00000 0.00474 0.00606 1.96252 R16 2.63553 -0.00436 0.00000 -0.00770 -0.00782 2.62771 R17 2.24660 0.00367 0.00000 0.00013 0.00013 2.24673 R18 2.64140 -0.00162 0.00000 -0.00550 -0.00561 2.63580 R19 2.82884 0.00241 0.00000 0.00589 0.00596 2.83480 R20 2.24522 0.00264 0.00000 0.00013 0.00013 2.24535 R21 1.99021 -0.01367 0.00000 -0.00800 -0.00800 1.98221 R22 3.51309 0.05294 0.00000 -0.03037 -0.03073 3.48236 R23 2.90011 -0.00152 0.00000 -0.00020 -0.00010 2.90001 R24 2.05396 0.00990 0.00000 0.00676 0.00738 2.06133 R25 2.04815 0.00009 0.00000 -0.00024 -0.00024 2.04791 R26 2.04742 0.00037 0.00000 0.00043 0.00043 2.04785 R27 2.05088 -0.00072 0.00000 0.00035 0.00035 2.05124 A1 1.71695 -0.00014 0.00000 -0.01151 -0.01142 1.70553 A2 2.10954 0.00205 0.00000 0.01130 0.01070 2.12024 A3 2.14938 -0.00616 0.00000 -0.01346 -0.01414 2.13524 A4 1.36790 0.01071 0.00000 -0.02208 -0.02278 1.34512 A5 1.89784 -0.00444 0.00000 -0.00525 -0.00458 1.89326 A6 1.97490 0.00298 0.00000 0.01705 0.01723 1.99213 A7 2.09139 0.00383 0.00000 0.00603 0.00590 2.09730 A8 2.09945 -0.00311 0.00000 -0.00187 -0.00182 2.09763 A9 2.08316 -0.00094 0.00000 -0.00400 -0.00394 2.07921 A10 2.08755 0.00035 0.00000 0.00033 0.00001 2.08756 A11 2.09118 0.00033 0.00000 -0.00289 -0.00276 2.08842 A12 2.10287 -0.00080 0.00000 0.00211 0.00226 2.10513 A13 1.61532 0.00257 0.00000 -0.00634 -0.00609 1.60924 A14 2.08416 -0.00261 0.00000 0.00464 0.00435 2.08852 A15 2.11458 -0.00067 0.00000 0.00004 -0.00034 2.11424 A16 2.10130 -0.00009 0.00000 -0.03696 -0.03756 2.06374 A17 1.56694 0.00873 0.00000 -0.01640 -0.01652 1.55042 A18 1.89562 -0.00594 0.00000 -0.01581 -0.01584 1.87977 A19 2.00725 0.00105 0.00000 0.01142 0.01124 2.01849 A20 1.32701 0.00947 0.00000 0.00203 0.00221 1.32922 A21 1.61203 -0.00286 0.00000 0.00290 0.00317 1.61520 A22 2.31775 -0.00160 0.00000 -0.00032 -0.00070 2.31704 A23 1.96494 -0.00176 0.00000 -0.00098 -0.00076 1.96418 A24 0.84687 0.00249 0.00000 -0.06905 -0.06889 0.77798 A25 1.87992 0.00125 0.00000 0.00717 0.00719 1.88711 A26 1.99378 -0.00058 0.00000 0.01902 0.01883 2.01260 A27 2.31365 0.00021 0.00000 0.00722 0.00440 2.31805 A28 1.86613 0.00449 0.00000 0.00364 0.00367 1.86980 A29 2.25401 0.00091 0.00000 0.00152 0.00140 2.25541 A30 2.15594 -0.00503 0.00000 -0.00251 -0.00265 2.15328 A31 1.92959 -0.00660 0.00000 -0.01098 -0.01097 1.91863 A32 1.85765 0.00417 0.00000 0.00948 0.00955 1.86720 A33 2.13294 0.00180 0.00000 0.00138 0.00115 2.13409 A34 2.28715 -0.00557 0.00000 -0.00814 -0.00834 2.27881 A35 1.85665 -0.00925 0.00000 -0.02167 -0.02136 1.83529 A36 2.42479 0.00958 0.00000 0.04356 0.04309 2.46788 A37 0.99795 0.01114 0.00000 -0.05270 -0.05056 0.94739 A38 1.88919 -0.00323 0.00000 -0.00878 -0.00897 1.88022 A39 2.39199 0.00368 0.00000 0.02245 0.01909 2.41108 A40 1.46684 0.00000 0.00000 -0.01931 -0.01935 1.44749 A41 1.86496 -0.00170 0.00000 0.01999 0.02130 1.88626 A42 2.43708 0.01586 0.00000 0.00523 0.00529 2.44237 A43 0.92615 0.00283 0.00000 0.04493 0.04399 0.97014 A44 1.97195 -0.00677 0.00000 -0.01317 -0.01392 1.95803 A45 1.86649 0.00049 0.00000 0.00563 0.00603 1.87252 A46 1.90702 0.00286 0.00000 0.00561 0.00606 1.91309 A47 1.88214 -0.00142 0.00000 0.00280 0.00270 1.88484 A48 1.91884 0.00291 0.00000 0.00388 0.00421 1.92304 A49 1.91620 0.00198 0.00000 -0.00482 -0.00513 1.91107 A50 1.93443 -0.00078 0.00000 0.00541 0.00525 1.93968 A51 1.92252 0.00184 0.00000 0.00613 0.00628 1.92880 A52 1.90077 -0.00324 0.00000 -0.01175 -0.01184 1.88893 A53 1.90419 -0.00093 0.00000 0.00124 0.00098 1.90518 A54 1.90624 0.00419 0.00000 0.00335 0.00366 1.90990 A55 1.89519 -0.00106 0.00000 -0.00459 -0.00460 1.89059 A56 1.80863 0.00015 0.00000 0.09979 0.10045 1.90908 A57 1.77386 0.00879 0.00000 0.06035 0.06047 1.83433 D1 -1.01855 -0.00633 0.00000 -0.02012 -0.01925 -1.03780 D2 1.97690 -0.00813 0.00000 -0.01919 -0.01842 1.95848 D3 0.40239 0.00619 0.00000 -0.05192 -0.05218 0.35021 D4 -2.88535 0.00439 0.00000 -0.05098 -0.05135 -2.93670 D5 -3.09454 0.00284 0.00000 0.00339 0.00305 -3.09149 D6 -0.09909 0.00105 0.00000 0.00432 0.00388 -0.09521 D7 1.03261 0.00060 0.00000 0.01854 0.01827 1.05088 D8 -1.52435 0.01106 0.00000 -0.00155 -0.00200 -1.52635 D9 -2.87846 0.00814 0.00000 0.07215 0.07367 -2.80478 D10 -1.06082 -0.00206 0.00000 0.00637 0.00622 -1.05461 D11 2.66540 0.00840 0.00000 -0.01372 -0.01406 2.65135 D12 1.31130 0.00547 0.00000 0.05998 0.06162 1.37292 D13 -2.99358 -0.00867 0.00000 -0.00589 -0.00622 -2.99980 D14 0.73265 0.00179 0.00000 -0.02598 -0.02650 0.70615 D15 -0.62146 -0.00114 0.00000 0.04771 0.04918 -0.57228 D16 0.03099 -0.00593 0.00000 0.06513 0.06510 0.09609 D17 -2.03711 -0.00059 0.00000 0.06563 0.06595 -1.97117 D18 2.17303 -0.00476 0.00000 0.06514 0.06531 2.23834 D19 1.65206 -0.00017 0.00000 0.03660 0.03585 1.68791 D20 -0.41604 0.00517 0.00000 0.03710 0.03670 -0.37934 D21 -2.48908 0.00100 0.00000 0.03661 0.03606 -2.45303 D22 -2.78826 -0.00115 0.00000 0.02072 0.01999 -2.76827 D23 1.42683 0.00419 0.00000 0.02122 0.02084 1.44766 D24 -0.64622 0.00001 0.00000 0.02073 0.02020 -0.62602 D25 -0.22698 0.00219 0.00000 -0.00110 -0.00120 -0.22818 D26 2.85440 -0.00025 0.00000 -0.00961 -0.00976 2.84463 D27 3.05939 0.00416 0.00000 -0.00220 -0.00219 3.05720 D28 -0.14242 0.00172 0.00000 -0.01071 -0.01075 -0.15317 D29 1.19681 0.00328 0.00000 0.01455 0.01445 1.21126 D30 -0.39468 -0.00806 0.00000 0.03672 0.03671 -0.35797 D31 -3.10380 -0.00236 0.00000 -0.00887 -0.00887 -3.11267 D32 1.18558 0.00258 0.00000 0.02105 0.02067 1.20625 D33 -1.88416 0.00570 0.00000 0.02330 0.02328 -1.86088 D34 2.80754 -0.00564 0.00000 0.04547 0.04553 2.85307 D35 0.09842 0.00006 0.00000 -0.00013 -0.00004 0.09837 D36 -1.89538 0.00500 0.00000 0.02979 0.02949 -1.86589 D37 1.66346 -0.00162 0.00000 0.02621 0.02632 1.68978 D38 -0.89389 0.00271 0.00000 0.01089 0.01111 -0.88278 D39 -3.12087 0.00141 0.00000 -0.01035 -0.01067 -3.13154 D40 -2.53520 -0.00375 0.00000 0.02992 0.02994 -2.50526 D41 1.19064 0.00058 0.00000 0.01460 0.01474 1.20538 D42 -1.03634 -0.00072 0.00000 -0.00664 -0.00705 -1.04339 D43 -0.50350 -0.00033 0.00000 0.03340 0.03356 -0.46994 D44 -3.06085 0.00399 0.00000 0.01808 0.01835 -3.04250 D45 0.99536 0.00270 0.00000 -0.00316 -0.00344 0.99193 D46 0.78630 0.00632 0.00000 -0.01593 -0.01582 0.77048 D47 2.89535 0.00587 0.00000 -0.00678 -0.00688 2.88847 D48 -1.31116 0.00370 0.00000 -0.01589 -0.01598 -1.32714 D49 -0.83344 -0.00150 0.00000 0.00050 0.00049 -0.83295 D50 1.27561 -0.00195 0.00000 0.00965 0.00943 1.28504 D51 -2.93090 -0.00413 0.00000 0.00054 0.00033 -2.93057 D52 -2.76219 0.00062 0.00000 0.02436 0.02467 -2.73752 D53 -0.65313 0.00016 0.00000 0.03351 0.03361 -0.61952 D54 1.42354 -0.00201 0.00000 0.02439 0.02451 1.44805 D55 -1.26059 0.00166 0.00000 0.02542 0.02622 -1.23438 D56 0.84847 0.00120 0.00000 0.03458 0.03516 0.88362 D57 2.92514 -0.00097 0.00000 0.02546 0.02606 2.95119 D58 0.02401 0.00163 0.00000 -0.01250 -0.01260 0.01140 D59 2.05131 0.00363 0.00000 -0.00645 -0.00656 2.04475 D60 -2.22133 0.00477 0.00000 0.00446 0.00408 -2.21724 D61 -2.51300 0.00392 0.00000 -0.01896 -0.01881 -2.53180 D62 0.75489 0.00100 0.00000 -0.04224 -0.04230 0.71259 D63 0.06453 -0.00093 0.00000 -0.00601 -0.00587 0.05866 D64 -2.95076 -0.00385 0.00000 -0.02929 -0.02937 -2.98013 D65 2.80966 0.00084 0.00000 0.05985 0.06007 2.86973 D66 -0.20563 -0.00208 0.00000 0.03657 0.03658 -0.16906 D67 -0.10592 -0.00144 0.00000 -0.01538 -0.01506 -0.12097 D68 2.64396 -0.00298 0.00000 0.01900 0.01872 2.66268 D69 -1.13754 -0.00707 0.00000 0.09362 0.09445 -1.04309 D70 -2.80870 0.00252 0.00000 -0.02504 -0.02452 -2.83321 D71 -0.05882 0.00097 0.00000 0.00934 0.00926 -0.04956 D72 2.44287 -0.00311 0.00000 0.08396 0.08499 2.52785 D73 2.39430 0.01733 0.00000 0.00534 0.00583 2.40013 D74 0.83137 0.00046 0.00000 -0.11172 -0.11154 0.71982 D75 -2.70194 -0.00108 0.00000 -0.07734 -0.07777 -2.77971 D76 -0.20025 -0.00517 0.00000 -0.00272 -0.00204 -0.20230 D77 -0.24882 0.01528 0.00000 -0.08135 -0.08120 -0.33002 D78 2.20995 -0.00193 0.00000 -0.00838 -0.00812 2.20183 D79 -1.45460 0.00062 0.00000 0.07981 0.08088 -1.37372 D80 -0.04388 0.00105 0.00000 0.00105 0.00080 -0.04309 D81 2.98025 0.00424 0.00000 0.02304 0.02291 3.00316 D82 0.00889 -0.00052 0.00000 0.00459 0.00480 0.01369 D83 -3.03217 -0.00379 0.00000 -0.01992 -0.01962 -3.05180 D84 2.58328 -0.01200 0.00000 0.00926 0.00966 2.59294 D85 0.03308 -0.00028 0.00000 -0.00879 -0.00890 0.02418 D86 -2.66943 0.00020 0.00000 -0.06435 -0.06324 -2.73267 D87 -1.75857 -0.00570 0.00000 0.03129 0.03145 -1.72712 D88 -0.67115 -0.00765 0.00000 0.03769 0.03777 -0.63337 D89 3.06184 0.00407 0.00000 0.01964 0.01921 3.08105 D90 0.35933 0.00455 0.00000 -0.03592 -0.03513 0.32420 D91 1.27019 -0.00136 0.00000 0.05972 0.05956 1.32975 D92 1.57751 0.00016 0.00000 0.01553 0.01627 1.59378 D93 -2.76315 0.00056 0.00000 -0.02014 -0.01983 -2.78297 D94 -1.52269 -0.01751 0.00000 0.08013 0.07809 -1.44460 D95 -0.56981 0.00230 0.00000 -0.03111 -0.03091 -0.60072 D96 -2.68968 0.00111 0.00000 -0.04302 -0.04281 -2.73249 D97 1.52438 0.00049 0.00000 -0.04015 -0.03996 1.48443 D98 1.48916 -0.00202 0.00000 -0.03009 -0.02992 1.45924 D99 -0.63071 -0.00321 0.00000 -0.04200 -0.04182 -0.67253 D100 -2.69983 -0.00383 0.00000 -0.03913 -0.03897 -2.73880 D101 -2.70526 0.00120 0.00000 -0.03200 -0.03207 -2.73733 D102 1.45805 0.00001 0.00000 -0.04391 -0.04397 1.41409 D103 -0.61107 -0.00061 0.00000 -0.04104 -0.04112 -0.65218 D104 0.47129 -0.00472 0.00000 -0.01189 -0.01310 0.45819 D105 -1.65439 0.00385 0.00000 -0.00099 -0.00146 -1.65585 D106 2.53837 0.00004 0.00000 -0.00457 -0.00520 2.53317 Item Value Threshold Converged? Maximum Force 0.053319 0.000450 NO RMS Force 0.008573 0.000300 NO Maximum Displacement 0.138109 0.001800 NO RMS Displacement 0.029688 0.001200 NO Predicted change in Energy=-1.579403D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.963470 1.598819 -0.051830 2 6 0 -3.139476 0.907191 1.111900 3 6 0 -3.073674 -0.515988 1.115865 4 6 0 -3.102944 -1.192655 -0.062041 5 6 0 -1.073872 -0.460053 -0.632234 6 6 0 0.290108 -1.058888 -0.517177 7 8 0 1.173606 -0.017893 -0.253897 8 6 0 0.488640 1.197125 -0.248437 9 6 0 -0.954886 0.887529 -0.514361 10 6 0 -3.145066 0.921434 -1.428127 11 6 0 -3.660773 -0.518412 -1.301833 12 1 0 -2.961035 2.672119 -0.087475 13 1 0 -3.194711 1.429634 2.046318 14 1 0 -2.937907 -1.038065 2.042072 15 1 0 -3.081358 -2.266599 -0.086506 16 1 0 -1.790799 -1.069553 -1.071602 17 8 0 0.638377 -2.178861 -0.711830 18 8 0 1.046974 2.239711 -0.134126 19 1 0 -1.405285 1.749053 -0.908306 20 1 0 -2.164426 0.887540 -1.904641 21 1 0 -3.822584 1.509252 -2.036285 22 1 0 -3.387321 -1.073444 -2.191504 23 1 0 -4.743475 -0.508726 -1.225009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365135 0.000000 3 C 2.418277 1.424705 0.000000 4 C 2.794975 2.405998 1.358748 0.000000 5 C 2.854191 3.029534 2.656725 2.231359 0.000000 6 C 4.226787 4.275676 3.778438 3.426054 1.494082 7 O 4.446345 4.617776 4.490404 4.439117 2.321594 8 C 3.480959 3.885588 4.181645 4.318017 2.309757 9 C 2.180431 2.723517 3.019398 3.024222 1.357950 10 C 1.544675 2.540073 2.922870 2.517407 2.613770 11 C 2.555661 2.851351 2.487962 1.517518 2.672794 12 H 1.073895 2.141334 3.409507 3.867463 3.697113 13 H 2.117622 1.071977 2.160055 3.366007 3.904294 14 H 3.367230 2.165612 1.071847 2.116229 3.310685 15 H 3.867371 3.393007 2.123769 1.074439 2.755255 16 H 3.087929 3.239464 2.595615 1.660149 1.038519 17 O 5.261157 5.207868 4.459253 3.923304 2.427434 18 O 4.062165 4.566679 5.112348 5.385923 3.469125 19 H 1.784395 2.792379 3.465718 3.500266 2.250822 20 H 2.139462 3.170272 3.452546 2.933122 2.150426 21 H 2.164292 3.277222 3.820800 3.422839 3.661276 22 H 3.449470 3.859640 3.368653 2.151673 2.856505 23 H 2.997750 3.168403 2.875409 2.124051 3.717491 6 7 8 9 10 6 C 0.000000 7 O 1.390523 0.000000 8 C 2.280621 1.394804 0.000000 9 C 2.310531 2.327683 1.500110 0.000000 10 C 4.068405 4.572972 3.830338 2.373395 0.000000 11 C 4.064143 4.971912 4.611977 3.149382 1.534620 12 H 4.967392 4.935495 3.755232 2.718755 2.212717 13 H 4.990812 5.144756 4.345921 3.444964 3.511766 14 H 4.119499 4.818378 4.688681 3.765055 3.990593 15 H 3.607052 4.815539 4.976795 3.827985 3.459416 16 H 2.153526 3.249973 3.318324 2.199873 2.434169 17 O 1.188916 2.272874 3.410930 3.461247 4.943617 18 O 3.405926 2.264323 1.188188 2.445490 4.580993 19 H 3.303312 3.193905 2.080145 1.048940 1.995496 20 H 3.426131 3.832391 3.142867 1.842787 1.090811 21 H 5.081070 5.520054 4.677657 3.305524 1.083706 22 H 4.040677 5.066613 4.894289 3.546120 2.149644 23 H 5.112794 6.016296 5.589154 4.099751 2.154420 11 12 13 14 15 11 C 0.000000 12 H 3.484794 0.000000 13 H 3.901566 2.480211 0.000000 14 H 3.460386 4.277964 2.481029 0.000000 15 H 2.206558 4.940184 4.268949 2.461852 0.000000 16 H 1.963050 4.042038 4.235367 3.318406 2.017145 17 O 4.646276 6.072693 5.943163 4.655663 3.772950 18 O 5.579755 4.031537 4.837608 5.599905 6.111647 19 H 3.222342 1.986498 3.468988 4.338398 4.428323 20 H 2.139891 2.668596 4.118911 4.459010 3.754327 21 H 2.162643 2.427425 4.131370 4.889221 4.313712 22 H 1.083675 4.317164 4.925611 4.257510 2.438904 23 H 1.085467 3.819536 4.105787 3.770158 2.673750 16 17 18 19 20 16 H 0.000000 17 O 2.694605 0.000000 18 O 4.459042 4.474872 0.000000 19 H 2.849532 4.432118 2.617952 0.000000 20 H 2.159575 4.322189 3.908476 1.520258 0.000000 21 H 3.421842 5.937722 5.278672 2.678279 1.775766 22 H 1.950148 4.429179 5.905318 3.679886 2.328781 23 H 3.009378 5.658360 6.501787 4.042448 3.010474 21 22 23 21 H 0.000000 22 H 2.623713 0.000000 23 H 2.361873 1.758458 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 1.601317 -1.474271 0.022955 2 6 0 1.820880 -0.928908 1.255013 3 6 0 1.757447 0.483008 1.434601 4 6 0 1.744597 1.298091 0.347554 5 6 0 -0.305114 0.634371 -0.233067 6 6 0 -1.663047 1.210739 0.003790 7 8 0 -2.537904 0.142847 0.170487 8 6 0 -1.855058 -1.061784 0.002967 9 6 0 -0.421767 -0.717882 -0.275852 10 6 0 1.733426 -0.633882 -1.266352 11 6 0 2.255616 0.781398 -0.984643 12 1 0 1.595935 -2.535257 -0.142970 13 1 0 1.909497 -1.561030 2.116235 14 1 0 1.656489 0.888075 2.421813 15 1 0 1.723774 2.366960 0.454813 16 1 0 0.396174 1.294921 -0.620867 17 8 0 -2.016496 2.345049 -0.040220 18 8 0 -2.410428 -2.112169 0.009829 19 1 0 0.012584 -1.523727 -0.787935 20 1 0 0.736047 -0.545126 -1.699048 21 1 0 2.387318 -1.141318 -1.965890 22 1 0 1.950618 1.439779 -1.789541 23 1 0 3.340389 0.765616 -0.949177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2711338 0.7090954 0.5558040 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.5910565572 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000500 -0.003577 -0.000384 Ang= -0.42 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.473533921 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0011 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 -0.055895126 -0.020631738 0.018849269 2 6 -0.000920850 0.015479915 -0.013166314 3 6 -0.013959203 -0.011695007 -0.012456443 4 6 -0.057962849 0.000508139 0.047255758 5 6 0.050824454 0.018694410 -0.017538280 6 6 -0.004331118 0.009008111 0.008023211 7 8 0.002306214 -0.003323863 0.003686592 8 6 0.003671158 -0.016870735 0.012390371 9 6 0.079059651 0.000144712 -0.005145502 10 6 -0.020510129 0.003004735 -0.009747855 11 6 -0.008345719 0.004643327 0.001926911 12 1 0.003804533 0.000371414 0.006486178 13 1 0.003666002 0.000680520 -0.000156157 14 1 0.002177741 0.000233425 -0.000418002 15 1 0.006374382 -0.000139961 0.003150026 16 1 0.027809853 0.002089810 -0.027211984 17 8 0.001351166 -0.003005807 0.003095511 18 8 -0.001563404 0.003441500 0.000448439 19 1 0.024894355 -0.002324692 -0.000393811 20 1 -0.038245095 0.004523263 -0.020849164 21 1 -0.001698702 -0.000594857 0.001469087 22 1 -0.003163322 -0.000804628 -0.001098494 23 1 0.000656011 -0.003431995 0.001400652 ------------------------------------------------------------------- Cartesian Forces: Max 0.079059651 RMS 0.019199718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058214576 RMS 0.008438175 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 --- -0.02579 0.00905 0.00994 0.01158 0.01301 Eigenvalues --- 0.01510 0.01751 0.01829 0.01876 0.02034 Eigenvalues --- 0.02083 0.02469 0.02800 0.02924 0.03599 Eigenvalues --- 0.03908 0.04126 0.04647 0.05114 0.05779 Eigenvalues --- 0.06010 0.06278 0.06720 0.06819 0.07578 Eigenvalues --- 0.07613 0.08068 0.08945 0.09325 0.09770 Eigenvalues --- 0.10792 0.11374 0.14603 0.15735 0.15933 Eigenvalues --- 0.15965 0.16864 0.20736 0.23251 0.24849 Eigenvalues --- 0.24890 0.25341 0.28613 0.30734 0.31408 Eigenvalues --- 0.32936 0.33708 0.35396 0.35553 0.35700 Eigenvalues --- 0.35716 0.36420 0.36422 0.36805 0.36987 Eigenvalues --- 0.36988 0.37275 0.37894 0.42374 0.42742 Eigenvalues --- 0.43684 1.11250 1.112661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D69 D74 A56 1 0.35941 0.29744 0.25178 -0.22075 0.21439 D72 D94 D79 D77 A24 1 0.19022 0.18157 0.16638 -0.16251 -0.14410 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02898 -0.06097 0.02263 -0.02579 2 R2 -0.05951 0.35941 -0.00623 0.00905 3 R3 0.01023 -0.01485 0.00274 0.00994 4 R4 0.00082 0.00176 0.00522 0.01158 5 R5 -0.03628 0.07673 0.00009 0.01301 6 R6 -0.00049 0.00123 0.00715 0.01510 7 R7 0.02867 -0.05550 -0.01157 0.01751 8 R8 -0.00053 0.00072 -0.00421 0.01829 9 R9 -0.05430 0.29744 -0.00699 0.01876 10 R10 0.00613 0.00431 0.01175 0.02034 11 R11 0.00100 0.00071 0.00974 0.02083 12 R12 0.21394 -0.00091 -0.00021 0.02469 13 R13 -0.00067 0.00778 -0.00980 0.02800 14 R14 0.02387 -0.05170 -0.00060 0.02924 15 R15 -0.00225 0.00415 0.00034 0.03599 16 R16 0.00773 -0.00603 0.00215 0.03908 17 R17 0.00129 -0.00129 -0.02122 0.04126 18 R18 0.00699 -0.00713 0.00442 0.04647 19 R19 -0.00216 0.01342 -0.01309 0.05114 20 R20 0.00104 -0.00023 -0.00742 0.05779 21 R21 -0.00392 -0.00942 0.01931 0.06010 22 R22 0.38464 -0.07071 -0.02854 0.06278 23 R23 0.00321 0.00663 0.01301 0.06720 24 R24 -0.00474 -0.00071 0.03540 0.06819 25 R25 -0.00003 -0.00128 0.01469 0.07578 26 R26 0.00018 0.00148 0.03665 0.07613 27 R27 -0.00165 0.00133 0.04667 0.08068 28 A1 0.01587 -0.03037 0.01239 0.08945 29 A2 -0.00633 0.01055 0.03800 0.09325 30 A3 -0.00499 0.00026 0.00150 0.09770 31 A4 0.09768 -0.06401 0.04388 0.10792 32 A5 -0.01290 -0.00145 0.02197 0.11374 33 A6 -0.01653 0.01727 0.00289 0.14603 34 A7 -0.00704 0.01386 0.00254 0.15735 35 A8 -0.00344 0.00059 0.00484 0.15933 36 A9 0.00737 -0.01051 0.00063 0.15965 37 A10 -0.00534 -0.00049 0.00702 0.16864 38 A11 0.00794 -0.00784 -0.00316 0.20736 39 A12 -0.00362 0.00902 0.00274 0.23251 40 A13 0.02239 -0.02382 -0.00345 0.24849 41 A14 -0.01480 0.01442 0.00326 0.24890 42 A15 -0.00942 0.01426 0.00828 0.25341 43 A16 0.05852 -0.09394 0.00864 0.28613 44 A17 0.07207 -0.04973 -0.00204 0.30734 45 A18 -0.00039 -0.01992 0.00525 0.31408 46 A19 -0.01070 0.00627 0.00178 0.32936 47 A20 0.04145 -0.00577 -0.00727 0.33708 48 A21 -0.01000 0.01203 -0.00057 0.35396 49 A22 -0.01374 0.01820 0.00047 0.35553 50 A23 -0.00939 0.00341 0.00000 0.35700 51 A24 0.14151 -0.14410 0.00353 0.35716 52 A25 -0.00656 0.01122 0.00012 0.36420 53 A26 -0.02852 0.02635 0.00020 0.36422 54 A27 -0.00794 0.00597 -0.01287 0.36805 55 A28 0.00117 -0.00293 -0.00003 0.36987 56 A29 -0.00356 -0.00856 -0.00022 0.36988 57 A30 0.00092 0.00819 -0.00045 0.37275 58 A31 0.00459 -0.00695 -0.01810 0.37894 59 A32 -0.00453 0.00203 -0.01929 0.42374 60 A33 -0.00004 0.00626 0.00024 0.42742 61 A34 0.00344 -0.00830 -0.00743 0.43684 62 A35 0.00389 -0.03347 0.00203 1.11250 63 A36 -0.04664 0.08121 0.00303 1.11266 64 A37 0.14734 -0.14031 0.000001000.00000 65 A38 0.00476 -0.00182 0.000001000.00000 66 A39 -0.01364 0.02289 0.000001000.00000 67 A40 0.03030 -0.02331 0.000001000.00000 68 A41 -0.05310 0.04456 0.000001000.00000 69 A42 0.08825 -0.03072 0.000001000.00000 70 A43 -0.07165 0.06782 0.000001000.00000 71 A44 0.00554 -0.00860 0.000001000.00000 72 A45 -0.00294 0.02706 0.000001000.00000 73 A46 -0.00579 -0.00749 0.000001000.00000 74 A47 -0.00851 0.00469 0.000001000.00000 75 A48 0.00372 -0.00270 0.000001000.00000 76 A49 0.00799 -0.01230 0.000001000.00000 77 A50 -0.00368 0.01193 0.000001000.00000 78 A51 0.00107 0.00461 0.000001000.00000 79 A52 -0.00105 -0.00786 0.000001000.00000 80 A53 -0.00115 0.00533 0.000001000.00000 81 A54 0.00254 -0.01059 0.000001000.00000 82 A55 0.00247 -0.00412 0.000001000.00000 83 A56 -0.17781 0.21439 0.000001000.00000 84 A57 -0.08264 0.10857 0.000001000.00000 85 D1 -0.00227 -0.02739 0.000001000.00000 86 D2 -0.02646 0.00322 0.000001000.00000 87 D3 0.12163 -0.12035 0.000001000.00000 88 D4 0.09744 -0.08974 0.000001000.00000 89 D5 0.00417 -0.00180 0.000001000.00000 90 D6 -0.02002 0.02881 0.000001000.00000 91 D7 -0.00712 0.02839 0.000001000.00000 92 D8 0.08394 -0.07535 0.000001000.00000 93 D9 -0.08923 0.14283 0.000001000.00000 94 D10 0.00023 0.01328 0.000001000.00000 95 D11 0.09129 -0.09046 0.000001000.00000 96 D12 -0.08189 0.12772 0.000001000.00000 97 D13 -0.00998 0.01200 0.000001000.00000 98 D14 0.08107 -0.09174 0.000001000.00000 99 D15 -0.09210 0.12644 0.000001000.00000 100 D16 -0.15644 0.14068 0.000001000.00000 101 D17 -0.14735 0.12278 0.000001000.00000 102 D18 -0.15202 0.12598 0.000001000.00000 103 D19 -0.07679 0.06329 0.000001000.00000 104 D20 -0.06770 0.04539 0.000001000.00000 105 D21 -0.07237 0.04859 0.000001000.00000 106 D22 -0.04964 0.03382 0.000001000.00000 107 D23 -0.04055 0.01592 0.000001000.00000 108 D24 -0.04522 0.01912 0.000001000.00000 109 D25 0.02035 -0.01107 0.000001000.00000 110 D26 0.00345 0.00061 0.000001000.00000 111 D27 0.04517 -0.04226 0.000001000.00000 112 D28 0.02827 -0.03057 0.000001000.00000 113 D29 -0.01403 0.03528 0.000001000.00000 114 D30 -0.10921 0.10557 0.000001000.00000 115 D31 -0.00226 -0.00050 0.000001000.00000 116 D32 -0.03140 0.05277 0.000001000.00000 117 D33 0.00257 0.02416 0.000001000.00000 118 D34 -0.09261 0.09445 0.000001000.00000 119 D35 0.01434 -0.01162 0.000001000.00000 120 D36 -0.01480 0.04164 0.000001000.00000 121 D37 -0.07865 0.09081 0.000001000.00000 122 D38 -0.00892 0.01323 0.000001000.00000 123 D39 0.03378 -0.03313 0.000001000.00000 124 D40 -0.09114 0.10366 0.000001000.00000 125 D41 -0.02141 0.02608 0.000001000.00000 126 D42 0.02129 -0.02028 0.000001000.00000 127 D43 -0.07752 0.09031 0.000001000.00000 128 D44 -0.00780 0.01273 0.000001000.00000 129 D45 0.03490 -0.03363 0.000001000.00000 130 D46 0.05976 -0.06993 0.000001000.00000 131 D47 0.05655 -0.05200 0.000001000.00000 132 D48 0.05953 -0.05909 0.000001000.00000 133 D49 -0.00705 -0.01419 0.000001000.00000 134 D50 -0.01026 0.00374 0.000001000.00000 135 D51 -0.00728 -0.00335 0.000001000.00000 136 D52 -0.04118 0.03212 0.000001000.00000 137 D53 -0.04439 0.05005 0.000001000.00000 138 D54 -0.04141 0.04296 0.000001000.00000 139 D55 -0.02898 0.04125 0.000001000.00000 140 D56 -0.03219 0.05918 0.000001000.00000 141 D57 -0.02921 0.05209 0.000001000.00000 142 D58 0.03867 -0.03815 0.000001000.00000 143 D59 0.04122 -0.02383 0.000001000.00000 144 D60 0.02980 -0.01999 0.000001000.00000 145 D61 0.07684 -0.09858 0.000001000.00000 146 D62 0.09280 -0.06304 0.000001000.00000 147 D63 0.00876 -0.02542 0.000001000.00000 148 D64 0.02472 0.01013 0.000001000.00000 149 D65 -0.09603 0.08025 0.000001000.00000 150 D66 -0.08008 0.11579 0.000001000.00000 151 D67 0.01195 -0.02179 0.000001000.00000 152 D68 -0.06428 0.07778 0.000001000.00000 153 D69 -0.23269 0.25178 0.000001000.00000 154 D70 0.06669 -0.08335 0.000001000.00000 155 D71 -0.00953 0.01622 0.000001000.00000 156 D72 -0.17795 0.19022 0.000001000.00000 157 D73 0.09620 -0.02510 0.000001000.00000 158 D74 0.20264 -0.22075 0.000001000.00000 159 D75 0.12641 -0.12118 0.000001000.00000 160 D76 -0.04200 0.05282 0.000001000.00000 161 D77 0.23215 -0.16251 0.000001000.00000 162 D78 -0.01576 0.02452 0.000001000.00000 163 D79 -0.15488 0.16638 0.000001000.00000 164 D80 -0.00475 0.02539 0.000001000.00000 165 D81 -0.01987 -0.00875 0.000001000.00000 166 D82 -0.00115 -0.01516 0.000001000.00000 167 D83 0.01262 -0.01455 0.000001000.00000 168 D84 -0.08618 0.09885 0.000001000.00000 169 D85 0.00689 -0.00137 0.000001000.00000 170 D86 0.11381 -0.11717 0.000001000.00000 171 D87 -0.09682 0.05594 0.000001000.00000 172 D88 -0.10177 0.09911 0.000001000.00000 173 D89 -0.00869 -0.00112 0.000001000.00000 174 D90 0.09822 -0.11692 0.000001000.00000 175 D91 -0.11240 0.05620 0.000001000.00000 176 D92 -0.03025 0.01537 0.000001000.00000 177 D93 0.03913 -0.02457 0.000001000.00000 178 D94 -0.24470 0.18157 0.000001000.00000 179 D95 0.06913 -0.05133 0.000001000.00000 180 D96 0.07097 -0.06851 0.000001000.00000 181 D97 0.06717 -0.06046 0.000001000.00000 182 D98 0.06336 -0.02015 0.000001000.00000 183 D99 0.06520 -0.03733 0.000001000.00000 184 D100 0.06140 -0.02928 0.000001000.00000 185 D101 0.07006 -0.03381 0.000001000.00000 186 D102 0.07190 -0.05099 0.000001000.00000 187 D103 0.06810 -0.04293 0.000001000.00000 188 D104 0.02222 0.00408 0.000001000.00000 189 D105 0.02205 -0.00365 0.000001000.00000 190 D106 0.01800 0.00395 0.000001000.00000 RFO step: Lambda0=1.315351821D-02 Lambda=-7.92197371D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.03993264 RMS(Int)= 0.00101241 Iteration 2 RMS(Cart)= 0.00095392 RMS(Int)= 0.00054958 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00054958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57973 -0.01842 0.00000 -0.00144 -0.00127 2.57846 R2 4.12042 0.05821 0.00000 0.04360 0.04372 4.16414 R3 2.91901 -0.00221 0.00000 0.00630 0.00632 2.92533 R4 2.02937 0.00016 0.00000 -0.00036 -0.00036 2.02901 R5 2.69230 -0.00094 0.00000 -0.02501 -0.02496 2.66734 R6 2.02574 0.00001 0.00000 -0.00035 -0.00035 2.02540 R7 2.56766 -0.01940 0.00000 -0.00410 -0.00424 2.56342 R8 2.02550 -0.00020 0.00000 -0.00042 -0.00042 2.02508 R9 4.21666 0.04424 0.00000 0.03179 0.03073 4.24739 R10 2.86769 0.00696 0.00000 0.01037 0.01049 2.87818 R11 2.03040 0.00020 0.00000 0.00000 0.00000 2.03040 R12 3.13723 0.03847 0.00000 0.12148 0.12222 3.25945 R13 2.82341 -0.00078 0.00000 -0.00359 -0.00353 2.81988 R14 2.56615 -0.00985 0.00000 0.00583 0.00618 2.57233 R15 1.96252 0.00768 0.00000 0.00700 0.00762 1.97013 R16 2.62771 -0.00318 0.00000 -0.00242 -0.00290 2.62481 R17 2.24673 0.00272 0.00000 0.00143 0.00143 2.24816 R18 2.63580 -0.00138 0.00000 0.00087 0.00054 2.63633 R19 2.83480 0.00349 0.00000 0.00152 0.00177 2.83657 R20 2.24535 0.00233 0.00000 0.00097 0.00097 2.24632 R21 1.98221 -0.01245 0.00000 -0.01144 -0.01144 1.97077 R22 3.48236 0.05231 0.00000 0.20842 0.20832 3.69068 R23 2.90001 -0.00023 0.00000 0.00020 0.00037 2.90039 R24 2.06133 0.00762 0.00000 0.00820 0.00817 2.06950 R25 2.04791 -0.00009 0.00000 0.00041 0.00041 2.04832 R26 2.04785 0.00052 0.00000 0.00013 0.00013 2.04797 R27 2.05124 -0.00059 0.00000 -0.00110 -0.00110 2.05014 A1 1.70553 -0.00076 0.00000 0.00825 0.00827 1.71380 A2 2.12024 0.00211 0.00000 0.00428 0.00319 2.12343 A3 2.13524 -0.00524 0.00000 -0.02197 -0.02203 2.11321 A4 1.34512 0.00874 0.00000 0.05310 0.05308 1.39821 A5 1.89326 -0.00377 0.00000 -0.01036 -0.01082 1.88244 A6 1.99213 0.00256 0.00000 0.00536 0.00537 1.99750 A7 2.09730 0.00358 0.00000 -0.00080 -0.00092 2.09637 A8 2.09763 -0.00261 0.00000 -0.00379 -0.00375 2.09388 A9 2.07921 -0.00109 0.00000 0.00231 0.00225 2.08147 A10 2.08756 -0.00051 0.00000 -0.00365 -0.00402 2.08353 A11 2.08842 0.00037 0.00000 0.00388 0.00401 2.09242 A12 2.10513 0.00003 0.00000 -0.00130 -0.00121 2.10392 A13 1.60924 0.00189 0.00000 0.01562 0.01615 1.62538 A14 2.08852 -0.00193 0.00000 -0.01061 -0.01160 2.07692 A15 2.11424 -0.00021 0.00000 -0.01095 -0.01101 2.10323 A16 2.06374 -0.00185 0.00000 0.02388 0.02369 2.08743 A17 1.55042 0.00740 0.00000 0.04162 0.04156 1.59198 A18 1.87977 -0.00543 0.00000 -0.01095 -0.01131 1.86846 A19 2.01849 0.00069 0.00000 0.00438 0.00422 2.02270 A20 1.32922 0.00880 0.00000 0.03195 0.03214 1.36136 A21 1.61520 -0.00216 0.00000 -0.00676 -0.00659 1.60861 A22 2.31704 -0.00147 0.00000 -0.01454 -0.01567 2.30138 A23 1.96418 -0.00100 0.00000 -0.00629 -0.00632 1.95786 A24 0.77798 0.00069 0.00000 0.05145 0.05177 0.82975 A25 1.88711 0.00109 0.00000 0.00047 0.00067 1.88778 A26 2.01260 -0.00048 0.00000 -0.00548 -0.00476 2.00784 A27 2.31805 0.00033 0.00000 -0.00399 -0.00525 2.31280 A28 1.86980 0.00350 0.00000 0.00589 0.00598 1.87578 A29 2.25541 -0.00049 0.00000 0.00355 0.00325 2.25866 A30 2.15328 -0.00285 0.00000 -0.00628 -0.00662 2.14666 A31 1.91863 -0.00538 0.00000 -0.00714 -0.00729 1.91134 A32 1.86720 0.00299 0.00000 0.00731 0.00781 1.87502 A33 2.13409 0.00213 0.00000 0.00023 -0.00012 2.13397 A34 2.27881 -0.00487 0.00000 -0.00590 -0.00626 2.27255 A35 1.83529 -0.00845 0.00000 -0.01163 -0.01167 1.82362 A36 2.46788 0.00871 0.00000 -0.00543 -0.00633 2.46155 A37 0.94739 0.00874 0.00000 0.07626 0.07606 1.02345 A38 1.88022 -0.00212 0.00000 -0.00691 -0.00759 1.87263 A39 2.41108 0.00327 0.00000 0.00343 0.00047 2.41156 A40 1.44749 0.00022 0.00000 0.00408 0.00403 1.45152 A41 1.88626 -0.00140 0.00000 -0.01944 -0.01744 1.86882 A42 2.44237 0.01515 0.00000 0.06833 0.06781 2.51018 A43 0.97014 0.00123 0.00000 -0.01470 -0.01008 0.96006 A44 1.95803 -0.00514 0.00000 -0.01160 -0.01212 1.94591 A45 1.87252 0.00114 0.00000 -0.00598 -0.00603 1.86649 A46 1.91309 0.00160 0.00000 0.00917 0.00933 1.92241 A47 1.88484 -0.00176 0.00000 -0.00695 -0.00676 1.87808 A48 1.92304 0.00254 0.00000 0.00999 0.01003 1.93307 A49 1.91107 0.00166 0.00000 0.00500 0.00500 1.91607 A50 1.93968 -0.00054 0.00000 -0.00047 -0.00043 1.93925 A51 1.92880 0.00155 0.00000 0.00474 0.00470 1.93350 A52 1.88893 -0.00264 0.00000 -0.01007 -0.01005 1.87889 A53 1.90518 -0.00070 0.00000 -0.00426 -0.00414 1.90103 A54 1.90990 0.00328 0.00000 0.01259 0.01245 1.92235 A55 1.89059 -0.00093 0.00000 -0.00243 -0.00242 1.88817 A56 1.90908 0.00305 0.00000 -0.05978 -0.05945 1.84963 A57 1.83433 0.00967 0.00000 -0.01094 -0.01148 1.82285 D1 -1.03780 -0.00557 0.00000 -0.01167 -0.01167 -1.04947 D2 1.95848 -0.00658 0.00000 -0.02964 -0.02965 1.92882 D3 0.35021 0.00428 0.00000 0.05564 0.05582 0.40602 D4 -2.93670 0.00327 0.00000 0.03768 0.03783 -2.89887 D5 -3.09149 0.00240 0.00000 0.00575 0.00615 -3.08533 D6 -0.09521 0.00139 0.00000 -0.01222 -0.01183 -0.10704 D7 1.05088 0.00112 0.00000 0.00274 0.00294 1.05382 D8 -1.52635 0.00914 0.00000 0.06887 0.06910 -1.45725 D9 -2.80478 0.00838 0.00000 -0.01541 -0.01501 -2.81979 D10 -1.05461 -0.00138 0.00000 -0.00125 -0.00133 -1.05594 D11 2.65135 0.00664 0.00000 0.06488 0.06483 2.71618 D12 1.37292 0.00588 0.00000 -0.01940 -0.01927 1.35364 D13 -2.99980 -0.00688 0.00000 -0.02240 -0.02237 -3.02218 D14 0.70615 0.00114 0.00000 0.04373 0.04379 0.74994 D15 -0.57228 0.00037 0.00000 -0.04055 -0.04032 -0.61260 D16 0.09609 -0.00437 0.00000 -0.06794 -0.06787 0.02821 D17 -1.97117 0.00001 0.00000 -0.04898 -0.04915 -2.02031 D18 2.23834 -0.00351 0.00000 -0.05656 -0.05677 2.18157 D19 1.68791 -0.00043 0.00000 -0.02676 -0.02641 1.66150 D20 -0.37934 0.00396 0.00000 -0.00780 -0.00768 -0.38702 D21 -2.45303 0.00044 0.00000 -0.01539 -0.01530 -2.46833 D22 -2.76827 -0.00137 0.00000 -0.01741 -0.01685 -2.78512 D23 1.44766 0.00302 0.00000 0.00155 0.00188 1.44954 D24 -0.62602 -0.00050 0.00000 -0.00604 -0.00575 -0.63176 D25 -0.22818 0.00190 0.00000 0.01429 0.01459 -0.21360 D26 2.84463 0.00012 0.00000 -0.00350 -0.00340 2.84123 D27 3.05720 0.00303 0.00000 0.03258 0.03294 3.09014 D28 -0.15317 0.00125 0.00000 0.01478 0.01495 -0.13821 D29 1.21126 0.00335 0.00000 -0.00416 -0.00425 1.20702 D30 -0.35797 -0.00617 0.00000 -0.06058 -0.06037 -0.41834 D31 -3.11267 -0.00198 0.00000 -0.01006 -0.01035 -3.12302 D32 1.20625 0.00291 0.00000 -0.01219 -0.01229 1.19396 D33 -1.86088 0.00513 0.00000 0.01360 0.01365 -1.84723 D34 2.85307 -0.00439 0.00000 -0.04282 -0.04247 2.81060 D35 0.09837 -0.00020 0.00000 0.00770 0.00755 0.10592 D36 -1.86589 0.00469 0.00000 0.00557 0.00561 -1.86028 D37 1.68978 -0.00056 0.00000 -0.04439 -0.04399 1.64579 D38 -0.88278 0.00221 0.00000 0.00146 0.00130 -0.88148 D39 -3.13154 0.00096 0.00000 0.01581 0.01541 -3.11613 D40 -2.50526 -0.00225 0.00000 -0.05367 -0.05295 -2.55820 D41 1.20538 0.00052 0.00000 -0.00781 -0.00767 1.19771 D42 -1.04339 -0.00073 0.00000 0.00653 0.00645 -1.03694 D43 -0.46994 0.00030 0.00000 -0.03610 -0.03567 -0.50562 D44 -3.04250 0.00307 0.00000 0.00975 0.00961 -3.03289 D45 0.99193 0.00182 0.00000 0.02410 0.02372 1.01565 D46 0.77048 0.00466 0.00000 0.04329 0.04293 0.81341 D47 2.88847 0.00447 0.00000 0.04081 0.04059 2.92907 D48 -1.32714 0.00264 0.00000 0.03451 0.03429 -1.29285 D49 -0.83295 -0.00173 0.00000 0.00161 0.00136 -0.83159 D50 1.28504 -0.00192 0.00000 -0.00088 -0.00097 1.28407 D51 -2.93057 -0.00375 0.00000 -0.00717 -0.00728 -2.93785 D52 -2.73752 0.00054 0.00000 -0.00764 -0.00792 -2.74544 D53 -0.61952 0.00034 0.00000 -0.01012 -0.01026 -0.62978 D54 1.44805 -0.00148 0.00000 -0.01642 -0.01656 1.43149 D55 -1.23438 0.00226 0.00000 -0.00068 -0.00051 -1.23489 D56 0.88362 0.00207 0.00000 -0.00316 -0.00285 0.88077 D57 2.95119 0.00024 0.00000 -0.00946 -0.00915 2.94204 D58 0.01140 0.00108 0.00000 0.01807 0.01784 0.02924 D59 2.04475 0.00311 0.00000 0.02111 0.02122 2.06597 D60 -2.21724 0.00375 0.00000 0.02510 0.02499 -2.19225 D61 -2.53180 0.00186 0.00000 0.05274 0.05222 -2.47958 D62 0.71259 0.00020 0.00000 0.01858 0.01830 0.73089 D63 0.05866 -0.00128 0.00000 0.00697 0.00685 0.06551 D64 -2.98013 -0.00294 0.00000 -0.02718 -0.02707 -3.00720 D65 2.86973 0.00109 0.00000 -0.01548 -0.01594 2.85380 D66 -0.16906 -0.00058 0.00000 -0.04964 -0.04985 -0.21891 D67 -0.12097 -0.00133 0.00000 0.00049 0.00037 -0.12060 D68 2.66268 -0.00174 0.00000 -0.04030 -0.04046 2.62222 D69 -1.04309 -0.00340 0.00000 -0.10451 -0.10459 -1.14768 D70 -2.83321 0.00144 0.00000 0.03954 0.03982 -2.79340 D71 -0.04956 0.00103 0.00000 -0.00125 -0.00102 -0.05058 D72 2.52785 -0.00063 0.00000 -0.06546 -0.06515 2.46271 D73 2.40013 0.01687 0.00000 0.07177 0.07136 2.47149 D74 0.71982 -0.00133 0.00000 0.06761 0.06764 0.78746 D75 -2.77971 -0.00174 0.00000 0.02682 0.02680 -2.75290 D76 -0.20230 -0.00340 0.00000 -0.03738 -0.03732 -0.23962 D77 -0.33002 0.01410 0.00000 0.09985 0.09918 -0.23084 D78 2.20183 -0.00178 0.00000 -0.02386 -0.02348 2.17835 D79 -1.37372 0.00143 0.00000 -0.05240 -0.05182 -1.42554 D80 -0.04309 0.00141 0.00000 -0.00970 -0.00966 -0.05275 D81 3.00316 0.00309 0.00000 0.02263 0.02223 3.02540 D82 0.01369 -0.00080 0.00000 0.00874 0.00884 0.02253 D83 -3.05180 -0.00356 0.00000 -0.01120 -0.01138 -3.06318 D84 2.59294 -0.00937 0.00000 -0.07246 -0.07269 2.52026 D85 0.02418 -0.00016 0.00000 -0.00447 -0.00470 0.01948 D86 -2.73267 -0.00076 0.00000 0.03249 0.03309 -2.69959 D87 -1.72712 -0.00605 0.00000 -0.03946 -0.04051 -1.76763 D88 -0.63337 -0.00583 0.00000 -0.04981 -0.04984 -0.68322 D89 3.08105 0.00338 0.00000 0.01818 0.01814 3.09919 D90 0.32420 0.00278 0.00000 0.05514 0.05593 0.38012 D91 1.32975 -0.00251 0.00000 -0.01681 -0.01766 1.31208 D92 1.59378 0.00009 0.00000 -0.00126 -0.00160 1.59219 D93 -2.78297 0.00132 0.00000 0.01216 0.01323 -2.76974 D94 -1.44460 -0.01449 0.00000 -0.11129 -0.11195 -1.55655 D95 -0.60072 0.00178 0.00000 0.02337 0.02328 -0.57744 D96 -2.73249 0.00065 0.00000 0.02060 0.02046 -2.71203 D97 1.48443 0.00027 0.00000 0.01868 0.01855 1.50298 D98 1.45924 -0.00095 0.00000 0.00483 0.00483 1.46407 D99 -0.67253 -0.00207 0.00000 0.00205 0.00200 -0.67053 D100 -2.73880 -0.00245 0.00000 0.00014 0.00010 -2.73870 D101 -2.73733 0.00147 0.00000 0.01249 0.01261 -2.72472 D102 1.41409 0.00035 0.00000 0.00972 0.00979 1.42387 D103 -0.65218 -0.00003 0.00000 0.00781 0.00788 -0.64430 D104 0.45819 -0.00306 0.00000 -0.01009 -0.01013 0.44805 D105 -1.65585 0.00340 0.00000 0.01102 0.01126 -1.64459 D106 2.53317 0.00041 0.00000 0.00019 0.00029 2.53346 Item Value Threshold Converged? Maximum Force 0.058215 0.000450 NO RMS Force 0.008438 0.000300 NO Maximum Displacement 0.189301 0.001800 NO RMS Displacement 0.040257 0.001200 NO Predicted change in Energy=-2.972258D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.959422 1.587543 -0.065361 2 6 0 -3.135040 0.898239 1.099018 3 6 0 -3.072098 -0.511846 1.103607 4 6 0 -3.087129 -1.182471 -0.075433 5 6 0 -1.040513 -0.456681 -0.655427 6 6 0 0.314241 -1.059439 -0.488015 7 8 0 1.194846 -0.028734 -0.185563 8 6 0 0.514926 1.189068 -0.216117 9 6 0 -0.921561 0.894109 -0.536514 10 6 0 -3.213944 0.931652 -1.444267 11 6 0 -3.705434 -0.514846 -1.296788 12 1 0 -2.953091 2.661151 -0.078328 13 1 0 -3.171090 1.424043 2.032276 14 1 0 -2.932908 -1.037146 2.027226 15 1 0 -3.057202 -2.256358 -0.092508 16 1 0 -1.736152 -1.062631 -1.141042 17 8 0 0.663929 -2.186099 -0.641889 18 8 0 1.069906 2.229661 -0.067191 19 1 0 -1.318972 1.751110 -0.978357 20 1 0 -2.251764 0.902947 -1.966474 21 1 0 -3.922758 1.522067 -2.013376 22 1 0 -3.461246 -1.062721 -2.199396 23 1 0 -4.782878 -0.532347 -1.171151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364464 0.000000 3 C 2.405539 1.411497 0.000000 4 C 2.772975 2.389767 1.356502 0.000000 5 C 2.865177 3.049742 2.687858 2.247621 0.000000 6 C 4.231077 4.271851 3.781588 3.428509 1.492214 7 O 4.459231 4.610569 4.483544 4.436051 2.323950 8 C 3.500372 3.890554 4.183482 4.314950 2.306702 9 C 2.203569 2.752176 3.048199 3.035534 1.361221 10 C 1.548017 2.544729 2.931804 2.521767 2.696950 11 C 2.548133 2.839374 2.482543 1.523068 2.741629 12 H 1.073705 2.127700 3.388074 3.845960 3.702955 13 H 2.114621 1.071793 2.149394 3.353119 3.911551 14 H 3.356876 2.155955 1.071627 2.113309 3.333875 15 H 3.845241 3.373022 2.115239 1.074440 2.760933 16 H 3.110772 3.289342 2.669563 1.724826 1.042550 17 O 5.263215 5.193849 4.450593 3.924102 2.428208 18 O 4.080172 4.562269 5.103218 5.378072 3.466457 19 H 1.884514 2.888076 3.539632 3.542252 2.248591 20 H 2.140953 3.190210 3.478503 2.936467 2.243782 21 H 2.174181 3.270574 3.817854 3.430514 3.750573 22 H 3.439451 3.851144 3.371161 2.159982 2.934463 23 H 3.006941 3.148906 2.846351 2.121043 3.778490 6 7 8 9 10 6 C 0.000000 7 O 1.388991 0.000000 8 C 2.273760 1.395087 0.000000 9 C 2.312121 2.335376 1.501049 0.000000 10 C 4.162565 4.684454 3.934347 2.465857 0.000000 11 C 4.136240 5.048156 4.677885 3.211405 1.534818 12 H 4.968510 4.944934 3.770034 2.731207 2.219235 13 H 4.966596 5.107913 4.324026 3.455416 3.511502 14 H 4.107421 4.790792 4.677197 3.787879 4.000801 15 H 3.599398 4.801133 4.964508 3.831912 3.466299 16 H 2.151875 3.251559 3.315567 2.204052 2.500596 17 O 1.189673 2.268111 3.405178 3.465914 5.040048 18 O 3.400926 2.264944 1.188704 2.443339 4.683219 19 H 3.287400 3.180511 2.063997 1.042886 2.116484 20 H 3.552630 3.989837 3.286364 1.953025 1.095132 21 H 5.190670 5.651173 4.799382 3.403327 1.083924 22 H 4.145255 5.177243 4.981355 3.611698 2.146834 23 H 5.169634 6.079325 5.651733 4.165010 2.163201 11 12 13 14 15 11 C 0.000000 12 H 3.483909 0.000000 13 H 3.889407 2.456137 0.000000 14 H 3.452342 4.255722 2.472693 0.000000 15 H 2.214354 4.918632 4.251239 2.448510 0.000000 16 H 2.049975 4.059170 4.279316 3.386857 2.066297 17 O 4.723697 6.074230 5.906916 4.624014 3.762123 18 O 5.643412 4.046087 4.800295 5.575046 6.095739 19 H 3.306230 2.075711 3.549821 4.405984 4.457126 20 H 2.138170 2.673619 4.136025 4.491943 3.760543 21 H 2.170193 2.445849 4.116056 4.884244 4.326132 22 H 1.083741 4.315597 4.916832 4.259592 2.454994 23 H 1.084885 3.839376 4.085005 3.729185 2.667142 16 17 18 19 20 16 H 0.000000 17 O 2.696613 0.000000 18 O 4.457164 4.471468 0.000000 19 H 2.849148 4.421167 2.601148 0.000000 20 H 2.193328 4.449494 4.049808 1.601829 0.000000 21 H 3.496123 6.055507 5.405092 2.811303 1.782619 22 H 2.023873 4.550261 5.993114 3.741379 2.319687 23 H 3.092677 5.716881 6.565249 4.153311 3.016479 21 22 23 21 H 0.000000 22 H 2.632247 0.000000 23 H 2.381127 1.756501 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 1.604977 -1.458692 0.044644 2 6 0 1.794018 -0.908066 1.278676 3 6 0 1.727022 0.491711 1.447374 4 6 0 1.724443 1.294398 0.353854 5 6 0 -0.327560 0.631563 -0.279969 6 6 0 -1.681729 1.204863 -0.026478 7 8 0 -2.555227 0.142172 0.165836 8 6 0 -1.872216 -1.060872 -0.014302 9 6 0 -0.440976 -0.724425 -0.316801 10 6 0 1.839257 -0.646435 -1.252163 11 6 0 2.328432 0.775426 -0.944453 12 1 0 1.601612 -2.523596 -0.092510 13 1 0 1.843988 -1.538224 2.144208 14 1 0 1.598569 0.905916 2.427333 15 1 0 1.691154 2.362897 0.461669 16 1 0 0.359798 1.292746 -0.701023 17 8 0 -2.036720 2.340197 -0.044310 18 8 0 -2.422127 -2.114163 0.020205 19 1 0 -0.046962 -1.522731 -0.860006 20 1 0 0.870151 -0.561733 -1.755127 21 1 0 2.542177 -1.163833 -1.894886 22 1 0 2.070686 1.423033 -1.774312 23 1 0 3.407393 0.783046 -0.831484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2740299 0.6966587 0.5492286 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 797.4276658831 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.13D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.002489 0.006966 -0.000931 Ang= 0.85 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.501755641 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0013 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 -0.051821778 -0.013496925 0.015440791 2 6 0.000751684 0.020788534 -0.010918280 3 6 -0.009796392 -0.016737650 -0.009631630 4 6 -0.054579108 -0.002396816 0.040417610 5 6 0.039968705 0.020183465 -0.021621387 6 6 -0.003361217 0.003152085 0.012460807 7 8 -0.000860204 -0.000475218 0.001863941 8 6 0.003813415 -0.013087290 0.015916734 9 6 0.067800497 -0.009830786 -0.007907632 10 6 -0.001403456 0.002077958 -0.000759717 11 6 -0.000965137 0.001418145 0.000970969 12 1 0.004948798 0.000401196 0.004350586 13 1 0.003590898 0.000893063 0.000043181 14 1 0.002550974 0.000198382 -0.000049450 15 1 0.006631077 -0.000005438 0.001480014 16 1 0.021750631 0.003245382 -0.024457122 17 8 0.000204086 -0.001959358 0.001097974 18 8 -0.001234117 0.002571826 -0.000895536 19 1 0.006967136 0.001398844 -0.006787546 20 1 -0.032557491 0.005833198 -0.013924945 21 1 -0.000253218 -0.000574563 0.002177752 22 1 -0.002773809 -0.001576942 -0.000423068 23 1 0.000628027 -0.002021094 0.001155954 ------------------------------------------------------------------- Cartesian Forces: Max 0.067800497 RMS 0.016688098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043475559 RMS 0.006206517 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 --- -0.02545 0.00715 0.00944 0.01048 0.01212 Eigenvalues --- 0.01384 0.01587 0.01833 0.01848 0.01966 Eigenvalues --- 0.02169 0.02526 0.02611 0.03095 0.03582 Eigenvalues --- 0.03939 0.04321 0.04658 0.05251 0.05713 Eigenvalues --- 0.05941 0.06192 0.06394 0.06601 0.07496 Eigenvalues --- 0.07624 0.08457 0.08822 0.09700 0.10212 Eigenvalues --- 0.10338 0.11248 0.14389 0.15474 0.15788 Eigenvalues --- 0.15937 0.16854 0.20543 0.23500 0.24928 Eigenvalues --- 0.24973 0.25427 0.28817 0.30713 0.31384 Eigenvalues --- 0.33261 0.33896 0.35396 0.35553 0.35705 Eigenvalues --- 0.36086 0.36421 0.36422 0.36986 0.36987 Eigenvalues --- 0.37167 0.37319 0.37922 0.42512 0.42854 Eigenvalues --- 0.43719 1.11250 1.112661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D69 D74 A56 1 0.40217 0.34301 0.23299 -0.22018 0.21089 D72 D94 D79 D77 D16 1 0.19838 0.17752 0.15649 -0.15427 0.14349 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02830 -0.06661 0.02838 -0.02545 2 R2 -0.06290 0.40217 -0.03267 0.00715 3 R3 0.00872 -0.01832 0.00246 0.00944 4 R4 0.00082 0.00199 0.00668 0.01048 5 R5 -0.03746 0.08352 0.00698 0.01212 6 R6 -0.00049 0.00153 0.01153 0.01384 7 R7 0.02836 -0.05899 0.00342 0.01587 8 R8 -0.00053 0.00096 -0.00043 0.01833 9 R9 -0.06359 0.34301 0.00093 0.01848 10 R10 0.00803 0.00228 0.00320 0.01966 11 R11 0.00100 0.00076 -0.00157 0.02169 12 R12 0.21348 0.03777 -0.00415 0.02526 13 R13 -0.00058 0.00772 -0.00600 0.02611 14 R14 0.02391 -0.05577 0.00451 0.03095 15 R15 0.00068 0.00396 0.00040 0.03582 16 R16 0.00718 -0.00689 0.00922 0.03939 17 R17 0.00128 -0.00124 0.00436 0.04321 18 R18 0.00660 -0.00844 0.00186 0.04658 19 R19 -0.00166 0.01557 -0.00771 0.05251 20 R20 0.00104 -0.00016 -0.00190 0.05713 21 R21 -0.00381 -0.00377 0.00708 0.05941 22 R22 0.37759 -0.02553 -0.01757 0.06192 23 R23 0.00469 0.00812 0.00830 0.06394 24 R24 -0.00456 -0.00322 0.02705 0.06601 25 R25 -0.00004 -0.00225 -0.01446 0.07496 26 R26 0.00018 0.00170 0.00908 0.07624 27 R27 -0.00165 0.00118 0.03896 0.08457 28 A1 0.01704 -0.03214 0.00591 0.08822 29 A2 -0.00944 0.01636 -0.00157 0.09700 30 A3 -0.00955 -0.00442 0.03597 0.10212 31 A4 0.09771 -0.06109 0.00734 0.10338 32 A5 -0.01282 -0.00796 0.00928 0.11248 33 A6 -0.01408 0.02332 0.00104 0.14389 34 A7 -0.00807 0.01471 0.00280 0.15474 35 A8 -0.00283 -0.00114 0.00038 0.15788 36 A9 0.00792 -0.01049 0.00089 0.15937 37 A10 -0.00615 0.00005 0.00478 0.16854 38 A11 0.00827 -0.00873 0.00380 0.20543 39 A12 -0.00333 0.00856 0.00193 0.23500 40 A13 0.02531 -0.02300 -0.00289 0.24928 41 A14 -0.01894 0.01473 -0.00027 0.24973 42 A15 -0.01204 0.01304 0.00509 0.25427 43 A16 0.05758 -0.09201 0.00428 0.28817 44 A17 0.07175 -0.04651 -0.00145 0.30713 45 A18 -0.00181 -0.02582 0.00234 0.31384 46 A19 -0.00916 0.01260 0.00019 0.33261 47 A20 0.04374 -0.00576 -0.00240 0.33896 48 A21 -0.00884 0.00979 -0.00037 0.35396 49 A22 -0.02022 0.00636 0.00036 0.35553 50 A23 -0.00925 0.00195 -0.00052 0.35705 51 A24 0.14286 -0.14158 0.00285 0.36086 52 A25 -0.00613 0.01271 0.00023 0.36421 53 A26 -0.02454 0.03235 0.00022 0.36422 54 A27 -0.01362 0.00918 0.00043 0.36986 55 A28 0.00139 -0.00259 0.00007 0.36987 56 A29 -0.00198 -0.00785 -0.00226 0.37167 57 A30 0.00020 0.00968 0.00025 0.37319 58 A31 0.00416 -0.00809 -0.01177 0.37922 59 A32 -0.00367 0.00303 -0.01263 0.42512 60 A33 0.00081 0.00774 0.00733 0.42854 61 A34 0.00240 -0.00975 -0.00402 0.43719 62 A35 0.00313 -0.03560 0.00136 1.11250 63 A36 -0.05229 0.07778 0.00187 1.11266 64 A37 0.14702 -0.13386 0.000001000.00000 65 A38 0.00376 -0.00314 0.000001000.00000 66 A39 -0.02442 0.02973 0.000001000.00000 67 A40 0.03171 -0.02779 0.000001000.00000 68 A41 -0.04554 0.04825 0.000001000.00000 69 A42 0.09094 -0.00430 0.000001000.00000 70 A43 -0.05423 0.05615 0.000001000.00000 71 A44 0.00289 -0.00881 0.000001000.00000 72 A45 -0.00261 0.02917 0.000001000.00000 73 A46 -0.00455 -0.00838 0.000001000.00000 74 A47 -0.00821 0.00628 0.000001000.00000 75 A48 0.00467 -0.00170 0.000001000.00000 76 A49 0.00766 -0.01546 0.000001000.00000 77 A50 -0.00400 0.01278 0.000001000.00000 78 A51 0.00120 0.00671 0.000001000.00000 79 A52 -0.00178 -0.01301 0.000001000.00000 80 A53 -0.00054 0.00763 0.000001000.00000 81 A54 0.00377 -0.00877 0.000001000.00000 82 A55 0.00155 -0.00618 0.000001000.00000 83 A56 -0.17553 0.21089 0.000001000.00000 84 A57 -0.08291 0.11033 0.000001000.00000 85 D1 -0.00311 -0.03342 0.000001000.00000 86 D2 -0.02345 -0.01263 0.000001000.00000 87 D3 0.12151 -0.12355 0.000001000.00000 88 D4 0.10118 -0.10276 0.000001000.00000 89 D5 0.00470 0.00262 0.000001000.00000 90 D6 -0.01563 0.02340 0.000001000.00000 91 D7 -0.00720 0.03414 0.000001000.00000 92 D8 0.08659 -0.03609 0.000001000.00000 93 D9 -0.08153 0.13130 0.000001000.00000 94 D10 -0.00181 0.01762 0.000001000.00000 95 D11 0.09198 -0.05261 0.000001000.00000 96 D12 -0.07614 0.11478 0.000001000.00000 97 D13 -0.01470 0.00953 0.000001000.00000 98 D14 0.07909 -0.06070 0.000001000.00000 99 D15 -0.08903 0.10670 0.000001000.00000 100 D16 -0.15791 0.14349 0.000001000.00000 101 D17 -0.14803 0.12320 0.000001000.00000 102 D18 -0.15315 0.12917 0.000001000.00000 103 D19 -0.07716 0.06617 0.000001000.00000 104 D20 -0.06728 0.04588 0.000001000.00000 105 D21 -0.07241 0.05185 0.000001000.00000 106 D22 -0.04906 0.03020 0.000001000.00000 107 D23 -0.03918 0.00991 0.000001000.00000 108 D24 -0.04431 0.01589 0.000001000.00000 109 D25 0.02350 -0.00615 0.000001000.00000 110 D26 0.00746 -0.00727 0.000001000.00000 111 D27 0.04468 -0.02764 0.000001000.00000 112 D28 0.02864 -0.02876 0.000001000.00000 113 D29 -0.01575 0.03317 0.000001000.00000 114 D30 -0.11052 0.09808 0.000001000.00000 115 D31 -0.00485 -0.00901 0.000001000.00000 116 D32 -0.03212 0.04616 0.000001000.00000 117 D33 -0.00019 0.03518 0.000001000.00000 118 D34 -0.09496 0.10009 0.000001000.00000 119 D35 0.01071 -0.00700 0.000001000.00000 120 D36 -0.01656 0.04817 0.000001000.00000 121 D37 -0.08412 0.06566 0.000001000.00000 122 D38 -0.00976 0.01854 0.000001000.00000 123 D39 0.02942 -0.02046 0.000001000.00000 124 D40 -0.09640 0.07572 0.000001000.00000 125 D41 -0.02204 0.02860 0.000001000.00000 126 D42 0.01714 -0.01040 0.000001000.00000 127 D43 -0.08083 0.06773 0.000001000.00000 128 D44 -0.00647 0.02060 0.000001000.00000 129 D45 0.03271 -0.01840 0.000001000.00000 130 D46 0.05810 -0.06108 0.000001000.00000 131 D47 0.05552 -0.03817 0.000001000.00000 132 D48 0.05700 -0.04967 0.000001000.00000 133 D49 -0.00969 -0.00974 0.000001000.00000 134 D50 -0.01227 0.01317 0.000001000.00000 135 D51 -0.01079 0.00167 0.000001000.00000 136 D52 -0.04337 0.04126 0.000001000.00000 137 D53 -0.04595 0.06418 0.000001000.00000 138 D54 -0.04447 0.05268 0.000001000.00000 139 D55 -0.02938 0.04647 0.000001000.00000 140 D56 -0.03195 0.06939 0.000001000.00000 141 D57 -0.03048 0.05789 0.000001000.00000 142 D58 0.03471 -0.02500 0.000001000.00000 143 D59 0.03879 -0.01548 0.000001000.00000 144 D60 0.02864 -0.00435 0.000001000.00000 145 D61 0.07976 -0.07085 0.000001000.00000 146 D62 0.08616 -0.05876 0.000001000.00000 147 D63 0.00698 -0.02777 0.000001000.00000 148 D64 0.01338 -0.01569 0.000001000.00000 149 D65 -0.09481 0.09508 0.000001000.00000 150 D66 -0.08840 0.10716 0.000001000.00000 151 D67 0.01268 -0.02589 0.000001000.00000 152 D68 -0.06920 0.05559 0.000001000.00000 153 D69 -0.22725 0.23299 0.000001000.00000 154 D70 0.07423 -0.06050 0.000001000.00000 155 D71 -0.00765 0.02097 0.000001000.00000 156 D72 -0.16570 0.19838 0.000001000.00000 157 D73 0.10240 0.00541 0.000001000.00000 158 D74 0.20344 -0.22018 0.000001000.00000 159 D75 0.12156 -0.13870 0.000001000.00000 160 D76 -0.03649 0.03871 0.000001000.00000 161 D77 0.23162 -0.15427 0.000001000.00000 162 D78 -0.01766 -0.00740 0.000001000.00000 163 D79 -0.14998 0.15649 0.000001000.00000 164 D80 -0.00377 0.02411 0.000001000.00000 165 D81 -0.00977 0.01217 0.000001000.00000 166 D82 -0.00109 -0.01091 0.000001000.00000 167 D83 0.00654 -0.02783 0.000001000.00000 168 D84 -0.09047 0.05858 0.000001000.00000 169 D85 0.00564 -0.00706 0.000001000.00000 170 D86 0.10943 -0.12511 0.000001000.00000 171 D87 -0.11340 0.05035 0.000001000.00000 172 D88 -0.09902 0.07813 0.000001000.00000 173 D89 -0.00291 0.01250 0.000001000.00000 174 D90 0.10088 -0.10556 0.000001000.00000 175 D91 -0.12195 0.06990 0.000001000.00000 176 D92 -0.03265 0.01991 0.000001000.00000 177 D93 0.05252 -0.02638 0.000001000.00000 178 D94 -0.25136 0.17752 0.000001000.00000 179 D95 0.07082 -0.05702 0.000001000.00000 180 D96 0.07227 -0.07888 0.000001000.00000 181 D97 0.06850 -0.07079 0.000001000.00000 182 D98 0.06432 -0.02284 0.000001000.00000 183 D99 0.06578 -0.04469 0.000001000.00000 184 D100 0.06200 -0.03661 0.000001000.00000 185 D101 0.07129 -0.03879 0.000001000.00000 186 D102 0.07274 -0.06064 0.000001000.00000 187 D103 0.06897 -0.05256 0.000001000.00000 188 D104 0.02083 0.00418 0.000001000.00000 189 D105 0.02322 -0.00459 0.000001000.00000 190 D106 0.01808 0.00266 0.000001000.00000 RFO step: Lambda0=1.837685897D-02 Lambda=-5.62461902D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.04227639 RMS(Int)= 0.00184011 Iteration 2 RMS(Cart)= 0.00151282 RMS(Int)= 0.00116408 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00116407 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57846 -0.01548 0.00000 -0.00041 -0.00006 2.57841 R2 4.16414 0.04348 0.00000 -0.00300 -0.00385 4.16030 R3 2.92533 -0.00439 0.00000 -0.00595 -0.00502 2.92031 R4 2.02901 0.00038 0.00000 0.00022 0.00022 2.02923 R5 2.66734 0.00798 0.00000 -0.01097 -0.01087 2.65647 R6 2.02540 0.00035 0.00000 0.00060 0.00060 2.02600 R7 2.56342 -0.01386 0.00000 0.00430 0.00399 2.56740 R8 2.02508 0.00019 0.00000 0.00054 0.00054 2.02562 R9 4.24739 0.03483 0.00000 0.00420 0.00183 4.24922 R10 2.87818 0.00137 0.00000 -0.00284 -0.00263 2.87555 R11 2.03040 0.00017 0.00000 -0.00003 -0.00003 2.03037 R12 3.25945 0.03147 0.00000 0.14964 0.15151 3.41096 R13 2.81988 -0.00078 0.00000 -0.00603 -0.00595 2.81393 R14 2.57233 -0.01022 0.00000 0.00164 0.00337 2.57570 R15 1.97013 0.00610 0.00000 0.00964 0.01115 1.98129 R16 2.62481 -0.00205 0.00000 -0.00053 -0.00200 2.62281 R17 2.24816 0.00177 0.00000 0.00155 0.00155 2.24970 R18 2.63633 -0.00222 0.00000 -0.00104 -0.00206 2.63427 R19 2.83657 0.00369 0.00000 0.00340 0.00424 2.84081 R20 2.24632 0.00156 0.00000 0.00101 0.00101 2.24733 R21 1.97077 0.00137 0.00000 0.02223 0.02223 1.99300 R22 3.69068 0.03429 0.00000 0.15775 0.15703 3.84771 R23 2.90039 0.00151 0.00000 0.00650 0.00646 2.90684 R24 2.06950 0.00094 0.00000 -0.00566 -0.00426 2.06524 R25 2.04832 -0.00129 0.00000 -0.00349 -0.00349 2.04483 R26 2.04797 0.00052 0.00000 0.00046 0.00046 2.04843 R27 2.05014 -0.00046 0.00000 -0.00147 -0.00147 2.04866 A1 1.71380 -0.00030 0.00000 0.01242 0.01268 1.72648 A2 2.12343 0.00173 0.00000 0.00082 0.00014 2.12357 A3 2.11321 -0.00396 0.00000 -0.01818 -0.01834 2.09487 A4 1.39821 0.00374 0.00000 0.03632 0.03594 1.43414 A5 1.88244 -0.00269 0.00000 -0.01558 -0.01585 1.86659 A6 1.99750 0.00241 0.00000 0.00778 0.00816 2.00566 A7 2.09637 0.00171 0.00000 -0.00446 -0.00441 2.09197 A8 2.09388 -0.00184 0.00000 -0.00570 -0.00580 2.08808 A9 2.08147 -0.00001 0.00000 0.00681 0.00660 2.08806 A10 2.08353 -0.00116 0.00000 -0.00272 -0.00327 2.08027 A11 2.09242 0.00055 0.00000 0.00392 0.00409 2.09651 A12 2.10392 0.00047 0.00000 -0.00292 -0.00277 2.10115 A13 1.62538 0.00148 0.00000 0.01817 0.01917 1.64455 A14 2.07692 -0.00115 0.00000 -0.01195 -0.01257 2.06435 A15 2.10323 -0.00006 0.00000 -0.00930 -0.00924 2.09399 A16 2.08743 -0.00133 0.00000 0.03317 0.03252 2.11995 A17 1.59198 0.00336 0.00000 0.02879 0.02846 1.62043 A18 1.86846 -0.00390 0.00000 -0.01230 -0.01283 1.85563 A19 2.02270 0.00080 0.00000 0.00644 0.00630 2.02900 A20 1.36136 0.00433 0.00000 0.01340 0.01375 1.37511 A21 1.60861 -0.00142 0.00000 -0.00955 -0.00903 1.59958 A22 2.30138 -0.00340 0.00000 -0.03335 -0.03608 2.26530 A23 1.95786 -0.00068 0.00000 -0.00806 -0.00839 1.94947 A24 0.82975 0.00104 0.00000 0.07842 0.07931 0.90906 A25 1.88778 0.00224 0.00000 0.00550 0.00594 1.89372 A26 2.00784 -0.00128 0.00000 -0.00956 -0.00753 2.00031 A27 2.31280 0.00022 0.00000 -0.00833 -0.01109 2.30171 A28 1.87578 0.00101 0.00000 -0.00086 -0.00027 1.87551 A29 2.25866 -0.00064 0.00000 0.00319 0.00283 2.26149 A30 2.14666 -0.00035 0.00000 -0.00115 -0.00155 2.14511 A31 1.91134 -0.00282 0.00000 -0.00040 -0.00097 1.91037 A32 1.87502 0.00130 0.00000 0.00226 0.00402 1.87903 A33 2.13397 0.00229 0.00000 0.00309 0.00217 2.13614 A34 2.27255 -0.00347 0.00000 -0.00491 -0.00578 2.26677 A35 1.82362 -0.00454 0.00000 0.00041 0.00032 1.82394 A36 2.46155 0.00423 0.00000 -0.03387 -0.03505 2.42650 A37 1.02345 0.00399 0.00000 0.08257 0.08554 1.10899 A38 1.87263 -0.00161 0.00000 -0.00649 -0.00871 1.86392 A39 2.41156 -0.00014 0.00000 -0.03186 -0.03697 2.37459 A40 1.45152 0.00024 0.00000 0.00742 0.00694 1.45847 A41 1.86882 0.00169 0.00000 0.00347 0.00790 1.87673 A42 2.51018 0.01193 0.00000 0.07779 0.07817 2.58835 A43 0.96006 -0.00030 0.00000 -0.03816 -0.03252 0.92754 A44 1.94591 -0.00249 0.00000 -0.00374 -0.00477 1.94113 A45 1.86649 0.00291 0.00000 0.00963 0.01071 1.87719 A46 1.92241 -0.00064 0.00000 -0.00280 -0.00249 1.91993 A47 1.87808 -0.00161 0.00000 -0.00621 -0.00660 1.87147 A48 1.93307 0.00180 0.00000 0.00636 0.00655 1.93962 A49 1.91607 0.00007 0.00000 -0.00329 -0.00338 1.91269 A50 1.93925 0.00014 0.00000 -0.00271 -0.00234 1.93691 A51 1.93350 0.00076 0.00000 0.00208 0.00205 1.93556 A52 1.87889 -0.00219 0.00000 -0.01020 -0.01037 1.86852 A53 1.90103 -0.00003 0.00000 0.00068 0.00042 1.90145 A54 1.92235 0.00191 0.00000 0.01182 0.01184 1.93419 A55 1.88817 -0.00060 0.00000 -0.00155 -0.00151 1.88665 A56 1.84963 0.00176 0.00000 -0.09374 -0.09313 1.75650 A57 1.82285 0.00640 0.00000 -0.03178 -0.03285 1.79000 D1 -1.04947 -0.00318 0.00000 -0.00505 -0.00481 -1.05428 D2 1.92882 -0.00419 0.00000 -0.02805 -0.02785 1.90098 D3 0.40602 0.00117 0.00000 0.04526 0.04525 0.45127 D4 -2.89887 0.00016 0.00000 0.02227 0.02221 -2.87666 D5 -3.08533 0.00226 0.00000 0.01368 0.01408 -3.07125 D6 -0.10704 0.00125 0.00000 -0.00932 -0.00896 -0.11600 D7 1.05382 0.00212 0.00000 0.00226 0.00226 1.05608 D8 -1.45725 0.00851 0.00000 0.09072 0.08982 -1.36743 D9 -2.81979 0.00362 0.00000 -0.06053 -0.05837 -2.87816 D10 -1.05594 0.00009 0.00000 0.00058 0.00033 -1.05561 D11 2.71618 0.00648 0.00000 0.08904 0.08789 2.80407 D12 1.35364 0.00159 0.00000 -0.06222 -0.06031 1.29334 D13 -3.02218 -0.00363 0.00000 -0.01849 -0.01864 -3.04082 D14 0.74994 0.00276 0.00000 0.06997 0.06892 0.81886 D15 -0.61260 -0.00213 0.00000 -0.08128 -0.07928 -0.69187 D16 0.02821 -0.00159 0.00000 -0.05888 -0.05878 -0.03056 D17 -2.02031 -0.00003 0.00000 -0.05514 -0.05460 -2.07491 D18 2.18157 -0.00148 0.00000 -0.05533 -0.05549 2.12608 D19 1.66150 0.00009 0.00000 -0.02226 -0.02204 1.63946 D20 -0.38702 0.00165 0.00000 -0.01852 -0.01787 -0.40489 D21 -2.46833 0.00020 0.00000 -0.01871 -0.01875 -2.48708 D22 -2.78512 -0.00142 0.00000 -0.02446 -0.02421 -2.80932 D23 1.44954 0.00014 0.00000 -0.02072 -0.02003 1.42951 D24 -0.63176 -0.00131 0.00000 -0.02091 -0.02092 -0.65268 D25 -0.21360 0.00141 0.00000 0.01604 0.01613 -0.19746 D26 2.84123 -0.00039 0.00000 -0.00661 -0.00664 2.83460 D27 3.09014 0.00259 0.00000 0.04003 0.04033 3.13047 D28 -0.13821 0.00079 0.00000 0.01738 0.01756 -0.12066 D29 1.20702 0.00160 0.00000 -0.01288 -0.01289 1.19413 D30 -0.41834 -0.00298 0.00000 -0.05501 -0.05471 -0.47305 D31 -3.12302 -0.00212 0.00000 -0.01843 -0.01850 -3.14152 D32 1.19396 0.00114 0.00000 -0.02565 -0.02581 1.16815 D33 -1.84723 0.00341 0.00000 0.00957 0.00960 -1.83763 D34 2.81060 -0.00117 0.00000 -0.03255 -0.03223 2.77837 D35 0.10592 -0.00031 0.00000 0.00403 0.00398 0.10991 D36 -1.86028 0.00295 0.00000 -0.00319 -0.00333 -1.86361 D37 1.64579 -0.00108 0.00000 -0.06651 -0.06483 1.58096 D38 -0.88148 0.00173 0.00000 0.00348 0.00351 -0.87797 D39 -3.11613 0.00106 0.00000 0.02364 0.02291 -3.09322 D40 -2.55820 -0.00190 0.00000 -0.07537 -0.07336 -2.63157 D41 1.19771 0.00090 0.00000 -0.00538 -0.00503 1.19268 D42 -1.03694 0.00023 0.00000 0.01478 0.01438 -1.02256 D43 -0.50562 -0.00057 0.00000 -0.06051 -0.05903 -0.56465 D44 -3.03289 0.00223 0.00000 0.00948 0.00930 -3.02358 D45 1.01565 0.00156 0.00000 0.02964 0.02871 1.04436 D46 0.81341 0.00205 0.00000 0.03556 0.03558 0.84899 D47 2.92907 0.00263 0.00000 0.03600 0.03592 2.96499 D48 -1.29285 0.00102 0.00000 0.02917 0.02905 -1.26380 D49 -0.83159 -0.00145 0.00000 -0.00055 -0.00094 -0.83253 D50 1.28407 -0.00087 0.00000 -0.00011 -0.00060 1.28347 D51 -2.93785 -0.00248 0.00000 -0.00693 -0.00747 -2.94532 D52 -2.74544 0.00104 0.00000 -0.00298 -0.00289 -2.74834 D53 -0.62978 0.00162 0.00000 -0.00254 -0.00255 -0.63233 D54 1.43149 0.00001 0.00000 -0.00936 -0.00942 1.42207 D55 -1.23489 0.00140 0.00000 -0.00872 -0.00775 -1.24264 D56 0.88077 0.00197 0.00000 -0.00828 -0.00740 0.87336 D57 2.94204 0.00037 0.00000 -0.01510 -0.01427 2.92776 D58 0.02924 0.00119 0.00000 0.02767 0.02733 0.05657 D59 2.06597 0.00209 0.00000 0.02258 0.02248 2.08845 D60 -2.19225 0.00295 0.00000 0.03043 0.02996 -2.16229 D61 -2.47958 0.00168 0.00000 0.07090 0.07000 -2.40959 D62 0.73089 0.00122 0.00000 0.05155 0.05079 0.78168 D63 0.06551 -0.00170 0.00000 0.00006 0.00016 0.06566 D64 -3.00720 -0.00216 0.00000 -0.01928 -0.01905 -3.02625 D65 2.85380 0.00104 0.00000 -0.02941 -0.02957 2.82422 D66 -0.21891 0.00058 0.00000 -0.04876 -0.04878 -0.26769 D67 -0.12060 -0.00149 0.00000 0.00090 0.00062 -0.11998 D68 2.62222 -0.00276 0.00000 -0.06696 -0.06807 2.55415 D69 -1.14768 -0.00249 0.00000 -0.13908 -0.13726 -1.28493 D70 -2.79340 0.00244 0.00000 0.06720 0.06836 -2.72504 D71 -0.05058 0.00116 0.00000 -0.00067 -0.00033 -0.05091 D72 2.46271 0.00144 0.00000 -0.07278 -0.06952 2.39319 D73 2.47149 0.01367 0.00000 0.08399 0.08430 2.55579 D74 0.78746 -0.00068 0.00000 0.10326 0.10299 0.89045 D75 -2.75290 -0.00195 0.00000 0.03540 0.03430 -2.71861 D76 -0.23962 -0.00168 0.00000 -0.03671 -0.03489 -0.27451 D77 -0.23084 0.01056 0.00000 0.12006 0.11893 -0.11191 D78 2.17835 -0.00367 0.00000 -0.04297 -0.04243 2.13592 D79 -1.42554 0.00030 0.00000 -0.07810 -0.07623 -1.50178 D80 -0.05275 0.00185 0.00000 0.00087 0.00046 -0.05228 D81 3.02540 0.00226 0.00000 0.01890 0.01831 3.04371 D82 0.02253 -0.00109 0.00000 -0.00123 -0.00066 0.02187 D83 -3.06318 -0.00286 0.00000 -0.00867 -0.00797 -3.07115 D84 2.52026 -0.00713 0.00000 -0.08775 -0.08666 2.43360 D85 0.01948 -0.00010 0.00000 0.00105 0.00049 0.01997 D86 -2.69959 0.00003 0.00000 0.06216 0.06437 -2.63522 D87 -1.76763 -0.00556 0.00000 -0.05099 -0.05231 -1.81994 D88 -0.68322 -0.00491 0.00000 -0.07914 -0.07823 -0.76145 D89 3.09919 0.00212 0.00000 0.00966 0.00892 3.10811 D90 0.38012 0.00226 0.00000 0.07077 0.07279 0.45292 D91 1.31208 -0.00334 0.00000 -0.04237 -0.04388 1.26820 D92 1.59219 0.00085 0.00000 -0.00012 0.00055 1.59274 D93 -2.76974 0.00284 0.00000 0.02807 0.02988 -2.73986 D94 -1.55655 -0.00911 0.00000 -0.12819 -0.13317 -1.68973 D95 -0.57744 0.00012 0.00000 0.01895 0.01878 -0.55866 D96 -2.71203 -0.00090 0.00000 0.01765 0.01744 -2.69459 D97 1.50298 -0.00128 0.00000 0.01216 0.01199 1.51497 D98 1.46407 0.00128 0.00000 0.02477 0.02510 1.48917 D99 -0.67053 0.00026 0.00000 0.02347 0.02377 -0.64676 D100 -2.73870 -0.00012 0.00000 0.01799 0.01832 -2.72038 D101 -2.72472 0.00142 0.00000 0.02063 0.02069 -2.70403 D102 1.42387 0.00039 0.00000 0.01933 0.01935 1.44323 D103 -0.64430 0.00001 0.00000 0.01385 0.01390 -0.63040 D104 0.44805 -0.00029 0.00000 0.00006 -0.00102 0.44703 D105 -1.64459 0.00193 0.00000 0.00256 0.00238 -1.64221 D106 2.53346 0.00069 0.00000 0.00053 0.00039 2.53384 Item Value Threshold Converged? Maximum Force 0.043476 0.000450 NO RMS Force 0.006207 0.000300 NO Maximum Displacement 0.226307 0.001800 NO RMS Displacement 0.042451 0.001200 NO Predicted change in Energy=-1.885569D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.943384 1.580144 -0.076709 2 6 0 -3.117321 0.895257 1.090491 3 6 0 -3.060284 -0.509328 1.092996 4 6 0 -3.064444 -1.174771 -0.091485 5 6 0 -1.021859 -0.453101 -0.694138 6 6 0 0.314620 -1.062718 -0.450195 7 8 0 1.182212 -0.037589 -0.099844 8 6 0 0.511681 1.182529 -0.170007 9 6 0 -0.909031 0.899708 -0.571847 10 6 0 -3.262676 0.941791 -1.447365 11 6 0 -3.733968 -0.513702 -1.287406 12 1 0 -2.921816 2.653737 -0.071687 13 1 0 -3.124799 1.427217 2.021290 14 1 0 -2.913103 -1.040076 2.012584 15 1 0 -3.021311 -2.248251 -0.104309 16 1 0 -1.681571 -1.053433 -1.245167 17 8 0 0.664184 -2.194911 -0.565138 18 8 0 1.058882 2.221834 0.016262 19 1 0 -1.263946 1.741946 -1.098114 20 1 0 -2.335155 0.920055 -2.024960 21 1 0 -4.001267 1.535867 -1.969327 22 1 0 -3.517321 -1.056145 -2.200553 23 1 0 -4.803680 -0.555791 -1.116439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364434 0.000000 3 C 2.397451 1.405745 0.000000 4 C 2.757613 2.384298 1.358612 0.000000 5 C 2.864884 3.064951 2.711491 2.248589 0.000000 6 C 4.211746 4.240943 3.752020 3.399897 1.489066 7 O 4.431495 4.557750 4.432175 4.396287 2.320294 8 C 3.479121 3.852407 4.149276 4.283888 2.302551 9 C 2.201533 2.764043 3.063491 3.029854 1.363003 10 C 1.545361 2.542441 2.932600 2.521417 2.744875 11 C 2.544603 2.831927 2.473901 1.521678 2.776901 12 H 1.073822 2.116869 3.373521 3.831215 3.694553 13 H 2.111373 1.072112 2.148511 3.352283 3.915545 14 H 3.351360 2.153479 1.071913 2.113801 3.353757 15 H 3.829288 3.364284 2.111613 1.074423 2.751049 16 H 3.145345 3.363639 2.768376 1.805004 1.048452 17 O 5.244441 5.156552 4.411605 3.894573 2.427609 18 O 4.054448 4.511590 5.058274 5.343253 3.462575 19 H 1.972298 2.990296 3.618843 3.572440 2.245002 20 H 2.145074 3.212232 3.505795 2.942530 2.319783 21 H 2.168659 3.248727 3.800802 3.428044 3.802495 22 H 3.433677 3.846939 3.369771 2.160402 2.976623 23 H 3.017276 3.133669 2.814816 2.111542 3.806712 6 7 8 9 10 6 C 0.000000 7 O 1.387931 0.000000 8 C 2.271227 1.393995 0.000000 9 C 2.315866 2.339789 1.503292 0.000000 10 C 4.220125 4.746792 3.991913 2.511563 0.000000 11 C 4.170541 5.079943 4.706519 3.238831 1.538234 12 H 4.942654 4.907859 3.736713 2.716263 2.222484 13 H 4.913005 5.019483 4.252722 3.451413 3.505170 14 H 4.060048 4.715818 4.629560 3.802414 4.002655 15 H 3.557184 4.749385 4.925099 3.819682 3.469644 16 H 2.148684 3.247300 3.311472 2.205660 2.553761 17 O 1.190491 2.266912 3.403893 3.471559 5.102691 18 O 3.399970 2.265764 1.189236 2.442657 4.738837 19 H 3.282958 3.185433 2.080188 1.054650 2.181088 20 H 3.665049 4.122503 3.407964 2.036120 1.092878 21 H 5.261870 5.730549 4.871252 3.452473 1.082075 22 H 4.212786 5.247481 5.036630 3.644341 2.150323 23 H 5.186314 6.093677 5.671909 4.193250 2.174157 11 12 13 14 15 11 C 0.000000 12 H 3.488587 0.000000 13 H 3.884035 2.434359 0.000000 14 H 3.441050 4.241287 2.476374 0.000000 15 H 2.217264 4.903107 4.247111 2.439802 0.000000 16 H 2.122600 4.081467 4.348134 3.482785 2.126982 17 O 4.763600 6.050809 5.845153 4.557991 3.714577 18 O 5.670461 4.005026 4.706882 5.513803 6.053444 19 H 3.350342 2.152544 3.645889 4.487294 4.471874 20 H 2.134555 2.676771 4.153660 4.525252 3.768007 21 H 2.176510 2.452731 4.087178 4.865717 4.331068 22 H 1.083982 4.318556 4.913768 4.256273 2.461988 23 H 1.084105 3.864452 4.073856 3.687763 2.658133 16 17 18 19 20 16 H 0.000000 17 O 2.695919 0.000000 18 O 4.452939 4.472299 0.000000 19 H 2.830226 4.415948 2.620622 0.000000 20 H 2.220339 4.564004 4.169018 1.637693 0.000000 21 H 3.551037 6.136520 5.478889 2.880001 1.777145 22 H 2.069480 4.632101 6.049881 3.757976 2.309484 23 H 3.164140 5.734822 6.585427 4.220148 3.016148 21 22 23 21 H 0.000000 22 H 2.646921 0.000000 23 H 2.397147 1.755101 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 1.589183 -1.446795 0.062221 2 6 0 1.744316 -0.896991 1.301304 3 6 0 1.676804 0.497962 1.461510 4 6 0 1.689905 1.292865 0.359791 5 6 0 -0.340044 0.631447 -0.345889 6 6 0 -1.683791 1.201510 -0.051460 7 8 0 -2.547782 0.138139 0.170160 8 6 0 -1.867413 -1.062169 -0.028795 9 6 0 -0.444229 -0.727179 -0.378387 10 6 0 1.919771 -0.655881 -1.223589 11 6 0 2.378312 0.775089 -0.894603 12 1 0 1.575546 -2.514205 -0.054155 13 1 0 1.744833 -1.530562 2.166182 14 1 0 1.514901 0.920615 2.433184 15 1 0 1.638939 2.360651 0.467594 16 1 0 0.321601 1.294134 -0.817402 17 8 0 -2.040398 2.337299 -0.042322 18 8 0 -2.409013 -2.119160 0.032206 19 1 0 -0.076908 -1.502461 -0.991820 20 1 0 0.998954 -0.574717 -1.806590 21 1 0 2.668834 -1.182748 -1.799959 22 1 0 2.168360 1.415813 -1.743373 23 1 0 3.445602 0.804102 -0.706628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2739684 0.6966310 0.5497493 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.6778610478 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.23D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.001355 0.007090 -0.001007 Ang= 0.84 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.520981973 A.U. after 15 cycles NFock= 15 Conv=0.25D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.041380001 -0.007745190 0.011959376 2 6 0.001867615 0.016811742 -0.006645188 3 6 -0.006510562 -0.014783899 -0.006678984 4 6 -0.045196050 -0.003345013 0.036598318 5 6 0.027300426 0.013263222 -0.023948389 6 6 -0.004632078 -0.000416751 0.014773809 7 8 -0.001198128 0.000906869 0.001543643 8 6 0.000575179 -0.007637837 0.016436896 9 6 0.054197421 -0.003000675 -0.012693914 10 6 0.002512071 -0.000960790 0.001846724 11 6 0.002501817 0.000705328 -0.001105071 12 1 0.005122934 0.000142226 0.002267652 13 1 0.003001875 0.000092306 0.000137576 14 1 0.002384569 0.000623898 0.000114057 15 1 0.006429175 0.000208218 0.000293090 16 1 0.018261812 0.004992663 -0.021414323 17 8 0.000160489 -0.000670607 0.000046287 18 8 -0.000360209 0.001305650 -0.001277556 19 1 0.005186836 -0.004529498 -0.003965183 20 1 -0.026682033 0.006337959 -0.009897929 21 1 -0.001098136 -0.000485253 0.001288876 22 1 -0.002566041 -0.001361622 -0.000078261 23 1 0.000121022 -0.000452946 0.000398493 ------------------------------------------------------------------- Cartesian Forces: Max 0.054197421 RMS 0.013711727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031178811 RMS 0.004697976 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 --- -0.02510 0.00901 0.00957 0.01083 0.01245 Eigenvalues --- 0.01405 0.01623 0.01847 0.01920 0.02005 Eigenvalues --- 0.02359 0.02642 0.02813 0.03189 0.03585 Eigenvalues --- 0.03962 0.04330 0.04676 0.05301 0.05480 Eigenvalues --- 0.05746 0.05997 0.06211 0.06421 0.07436 Eigenvalues --- 0.07536 0.08024 0.08670 0.09592 0.10099 Eigenvalues --- 0.10101 0.11106 0.14170 0.15056 0.15687 Eigenvalues --- 0.15899 0.16800 0.20035 0.23528 0.24947 Eigenvalues --- 0.25006 0.25496 0.28831 0.30689 0.31302 Eigenvalues --- 0.33528 0.33893 0.35396 0.35553 0.35705 Eigenvalues --- 0.36421 0.36422 0.36464 0.36986 0.36987 Eigenvalues --- 0.37148 0.37389 0.37822 0.42499 0.42832 Eigenvalues --- 0.43749 1.11250 1.112661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D74 D69 A56 1 0.39762 0.34882 -0.22321 0.21910 0.21238 D94 D72 D77 D79 D16 1 0.18938 0.18305 -0.16482 0.15273 0.15074 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02927 -0.06688 0.01850 -0.02510 2 R2 -0.07956 0.39762 0.02275 0.00901 3 R3 0.00719 -0.02109 -0.01227 0.00957 4 R4 0.00094 0.00201 0.01411 0.01083 5 R5 -0.03574 0.07888 0.01267 0.01245 6 R6 -0.00038 0.00185 0.01492 0.01405 7 R7 0.02997 -0.05467 0.00189 0.01623 8 R8 -0.00041 0.00108 0.00093 0.01847 9 R9 -0.08381 0.34882 0.00113 0.01920 10 R10 0.00787 -0.00208 0.00404 0.02005 11 R11 0.00104 0.00094 -0.00146 0.02359 12 R12 0.21171 0.01840 -0.00546 0.02642 13 R13 -0.00034 0.00975 -0.00493 0.02813 14 R14 0.02660 -0.05441 0.00575 0.03189 15 R15 0.00446 0.00080 -0.00147 0.03585 16 R16 0.00533 -0.00904 0.00905 0.03962 17 R17 0.00118 -0.00109 0.00301 0.04330 18 R18 0.00490 -0.00794 0.00140 0.04676 19 R19 -0.00003 0.01520 0.00297 0.05301 20 R20 0.00098 -0.00017 0.00315 0.05480 21 R21 0.00044 0.01198 0.00789 0.05746 22 R22 0.35540 -0.04133 0.01173 0.05997 23 R23 0.00613 0.00933 0.01724 0.06211 24 R24 -0.00414 -0.00539 0.01680 0.06421 25 R25 -0.00044 -0.00452 0.00846 0.07436 26 R26 0.00020 0.00199 -0.00109 0.07536 27 R27 -0.00163 0.00053 0.02670 0.08024 28 A1 0.01849 -0.02811 0.00592 0.08670 29 A2 -0.01248 0.02145 -0.00292 0.09592 30 A3 -0.01196 -0.00580 0.01421 0.10099 31 A4 0.09314 -0.06589 0.01676 0.10101 32 A5 -0.01216 -0.01050 0.00768 0.11106 33 A6 -0.01111 0.02409 0.00043 0.14170 34 A7 -0.00917 0.01342 0.00215 0.15056 35 A8 -0.00225 -0.00409 -0.00017 0.15687 36 A9 0.00872 -0.00744 0.00032 0.15899 37 A10 -0.00700 0.00300 0.00306 0.16800 38 A11 0.00864 -0.00835 0.00164 0.20035 39 A12 -0.00297 0.00415 -0.00001 0.23528 40 A13 0.02852 -0.02173 -0.00130 0.24947 41 A14 -0.02155 0.01262 -0.00034 0.25006 42 A15 -0.01354 0.01239 0.00244 0.25496 43 A16 0.05618 -0.08399 0.00264 0.28831 44 A17 0.06759 -0.04421 -0.00128 0.30689 45 A18 -0.00244 -0.02352 0.00069 0.31302 46 A19 -0.00791 0.01604 0.00066 0.33528 47 A20 0.04271 -0.00676 0.00005 0.33893 48 A21 -0.00718 0.00924 -0.00001 0.35396 49 A22 -0.03072 0.01155 0.00017 0.35553 50 A23 -0.00933 0.00141 0.00011 0.35705 51 A24 0.14741 -0.14970 0.00023 0.36421 52 A25 -0.00477 0.01080 0.00017 0.36422 53 A26 -0.01931 0.03581 0.00196 0.36464 54 A27 -0.02210 0.01467 0.00058 0.36986 55 A28 0.00120 0.00054 0.00018 0.36987 56 A29 -0.00128 -0.00983 -0.00483 0.37148 57 A30 0.00003 0.00961 -0.00116 0.37389 58 A31 0.00456 -0.01134 -0.00781 0.37822 59 A32 -0.00168 0.00592 -0.00810 0.42499 60 A33 0.00064 0.00794 0.00567 0.42832 61 A34 0.00079 -0.01255 -0.00160 0.43749 62 A35 0.00497 -0.03431 0.00068 1.11250 63 A36 -0.06127 0.07943 0.00073 1.11266 64 A37 0.15094 -0.13728 0.000001000.00000 65 A38 0.00041 -0.00417 0.000001000.00000 66 A39 -0.04130 0.03973 0.000001000.00000 67 A40 0.03320 -0.02797 0.000001000.00000 68 A41 -0.03186 0.04550 0.000001000.00000 69 A42 0.09174 -0.00777 0.000001000.00000 70 A43 -0.03791 0.04120 0.000001000.00000 71 A44 0.00181 -0.00860 0.000001000.00000 72 A45 0.00105 0.02908 0.000001000.00000 73 A46 -0.00525 -0.01211 0.000001000.00000 74 A47 -0.00838 0.01137 0.000001000.00000 75 A48 0.00462 -0.00038 0.000001000.00000 76 A49 0.00613 -0.01806 0.000001000.00000 77 A50 -0.00402 0.01044 0.000001000.00000 78 A51 0.00065 0.00518 0.000001000.00000 79 A52 -0.00192 -0.01829 0.000001000.00000 80 A53 0.00019 0.01083 0.000001000.00000 81 A54 0.00424 -0.00310 0.000001000.00000 82 A55 0.00102 -0.00593 0.000001000.00000 83 A56 -0.17576 0.21238 0.000001000.00000 84 A57 -0.08722 0.10914 0.000001000.00000 85 D1 -0.00164 -0.03472 0.000001000.00000 86 D2 -0.01719 -0.02401 0.000001000.00000 87 D3 0.11812 -0.12711 0.000001000.00000 88 D4 0.10257 -0.11640 0.000001000.00000 89 D5 0.00559 0.00103 0.000001000.00000 90 D6 -0.00996 0.01175 0.000001000.00000 91 D7 -0.00822 0.03136 0.000001000.00000 92 D8 0.08551 -0.02479 0.000001000.00000 93 D9 -0.07607 0.10874 0.000001000.00000 94 D10 -0.00369 0.01436 0.000001000.00000 95 D11 0.09003 -0.04179 0.000001000.00000 96 D12 -0.07154 0.09174 0.000001000.00000 97 D13 -0.01764 0.00696 0.000001000.00000 98 D14 0.07608 -0.04920 0.000001000.00000 99 D15 -0.08549 0.08434 0.000001000.00000 100 D16 -0.15670 0.15074 0.000001000.00000 101 D17 -0.14821 0.12438 0.000001000.00000 102 D18 -0.15325 0.13572 0.000001000.00000 103 D19 -0.07750 0.07605 0.000001000.00000 104 D20 -0.06901 0.04968 0.000001000.00000 105 D21 -0.07406 0.06102 0.000001000.00000 106 D22 -0.04937 0.03479 0.000001000.00000 107 D23 -0.04088 0.00843 0.000001000.00000 108 D24 -0.04592 0.01977 0.000001000.00000 109 D25 0.02584 -0.00176 0.000001000.00000 110 D26 0.01188 -0.01388 0.000001000.00000 111 D27 0.04256 -0.01283 0.000001000.00000 112 D28 0.02860 -0.02495 0.000001000.00000 113 D29 -0.01846 0.02801 0.000001000.00000 114 D30 -0.10859 0.08883 0.000001000.00000 115 D31 -0.00702 -0.01040 0.000001000.00000 116 D32 -0.03399 0.03928 0.000001000.00000 117 D33 -0.00521 0.04096 0.000001000.00000 118 D34 -0.09533 0.10178 0.000001000.00000 119 D35 0.00624 0.00256 0.000001000.00000 120 D36 -0.02074 0.05223 0.000001000.00000 121 D37 -0.08787 0.06259 0.000001000.00000 122 D38 -0.01009 0.01819 0.000001000.00000 123 D39 0.02460 -0.01262 0.000001000.00000 124 D40 -0.09929 0.06828 0.000001000.00000 125 D41 -0.02151 0.02388 0.000001000.00000 126 D42 0.01318 -0.00693 0.000001000.00000 127 D43 -0.08390 0.06438 0.000001000.00000 128 D44 -0.00613 0.01998 0.000001000.00000 129 D45 0.02857 -0.01083 0.000001000.00000 130 D46 0.05393 -0.04787 0.000001000.00000 131 D47 0.05188 -0.02352 0.000001000.00000 132 D48 0.05233 -0.03866 0.000001000.00000 133 D49 -0.01320 -0.00029 0.000001000.00000 134 D50 -0.01524 0.02406 0.000001000.00000 135 D51 -0.01480 0.00892 0.000001000.00000 136 D52 -0.04524 0.04676 0.000001000.00000 137 D53 -0.04728 0.07111 0.000001000.00000 138 D54 -0.04684 0.05597 0.000001000.00000 139 D55 -0.02993 0.05015 0.000001000.00000 140 D56 -0.03197 0.07449 0.000001000.00000 141 D57 -0.03153 0.05936 0.000001000.00000 142 D58 0.03060 -0.01758 0.000001000.00000 143 D59 0.03490 -0.01365 0.000001000.00000 144 D60 0.02547 0.00128 0.000001000.00000 145 D61 0.08103 -0.06585 0.000001000.00000 146 D62 0.08211 -0.07355 0.000001000.00000 147 D63 0.00415 -0.02531 0.000001000.00000 148 D64 0.00523 -0.03301 0.000001000.00000 149 D65 -0.09596 0.10356 0.000001000.00000 150 D66 -0.09488 0.09586 0.000001000.00000 151 D67 0.01328 -0.02145 0.000001000.00000 152 D68 -0.07655 0.05780 0.000001000.00000 153 D69 -0.21748 0.21910 0.000001000.00000 154 D70 0.08444 -0.05750 0.000001000.00000 155 D71 -0.00539 0.02175 0.000001000.00000 156 D72 -0.14632 0.18305 0.000001000.00000 157 D73 0.10747 0.00089 0.000001000.00000 158 D74 0.20624 -0.22321 0.000001000.00000 159 D75 0.11641 -0.14396 0.000001000.00000 160 D76 -0.02452 0.01735 0.000001000.00000 161 D77 0.22927 -0.16482 0.000001000.00000 162 D78 -0.01962 -0.01523 0.000001000.00000 163 D79 -0.14424 0.15273 0.000001000.00000 164 D80 -0.00143 0.01926 0.000001000.00000 165 D81 -0.00247 0.02567 0.000001000.00000 166 D82 -0.00211 -0.00569 0.000001000.00000 167 D83 0.00279 -0.03098 0.000001000.00000 168 D84 -0.08982 0.03990 0.000001000.00000 169 D85 0.00475 -0.01060 0.000001000.00000 170 D86 0.11101 -0.12658 0.000001000.00000 171 D87 -0.13368 0.05997 0.000001000.00000 172 D88 -0.09523 0.06856 0.000001000.00000 173 D89 -0.00065 0.01806 0.000001000.00000 174 D90 0.10560 -0.09792 0.000001000.00000 175 D91 -0.13909 0.08863 0.000001000.00000 176 D92 -0.03371 0.02168 0.000001000.00000 177 D93 0.07164 -0.03813 0.000001000.00000 178 D94 -0.26320 0.18938 0.000001000.00000 179 D95 0.07203 -0.06891 0.000001000.00000 180 D96 0.07369 -0.08945 0.000001000.00000 181 D97 0.06978 -0.08705 0.000001000.00000 182 D98 0.06928 -0.03179 0.000001000.00000 183 D99 0.07094 -0.05233 0.000001000.00000 184 D100 0.06703 -0.04993 0.000001000.00000 185 D101 0.07421 -0.04693 0.000001000.00000 186 D102 0.07587 -0.06747 0.000001000.00000 187 D103 0.07196 -0.06507 0.000001000.00000 188 D104 0.02058 0.00270 0.000001000.00000 189 D105 0.02242 -0.00895 0.000001000.00000 190 D106 0.01834 -0.00496 0.000001000.00000 RFO step: Lambda0=9.801661799D-03 Lambda=-4.40539193D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.04251067 RMS(Int)= 0.00194178 Iteration 2 RMS(Cart)= 0.00157152 RMS(Int)= 0.00118832 Iteration 3 RMS(Cart)= 0.00000410 RMS(Int)= 0.00118831 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57841 -0.00965 0.00000 0.00192 0.00232 2.58072 R2 4.16030 0.03118 0.00000 0.00940 0.00833 4.16862 R3 2.92031 -0.00283 0.00000 -0.00458 -0.00354 2.91677 R4 2.02923 0.00026 0.00000 0.00020 0.00020 2.02943 R5 2.65647 0.00792 0.00000 -0.00134 -0.00119 2.65528 R6 2.02600 0.00014 0.00000 0.00019 0.00019 2.02618 R7 2.56740 -0.00968 0.00000 0.00153 0.00119 2.56859 R8 2.02562 0.00012 0.00000 0.00042 0.00042 2.02605 R9 4.24922 0.02555 0.00000 0.01373 0.01158 4.26080 R10 2.87555 0.00131 0.00000 0.00023 0.00016 2.87572 R11 2.03037 0.00005 0.00000 -0.00027 -0.00027 2.03009 R12 3.41096 0.02532 0.00000 0.16387 0.16562 3.57658 R13 2.81393 -0.00093 0.00000 -0.00668 -0.00633 2.80760 R14 2.57570 -0.00679 0.00000 0.00116 0.00437 2.58008 R15 1.98129 0.00345 0.00000 0.00815 0.00922 1.99050 R16 2.62281 -0.00023 0.00000 0.00281 0.00059 2.62340 R17 2.24970 0.00068 0.00000 0.00083 0.00083 2.25053 R18 2.63427 -0.00158 0.00000 -0.00184 -0.00356 2.63071 R19 2.84081 0.00253 0.00000 0.00297 0.00410 2.84491 R20 2.24733 0.00078 0.00000 0.00064 0.00064 2.24797 R21 1.99300 -0.00338 0.00000 0.00281 0.00281 1.99581 R22 3.84771 0.02529 0.00000 0.15380 0.15320 4.00091 R23 2.90684 0.00066 0.00000 0.00373 0.00316 2.91000 R24 2.06524 -0.00001 0.00000 -0.00607 -0.00424 2.06100 R25 2.04483 -0.00014 0.00000 -0.00027 -0.00027 2.04456 R26 2.04843 0.00023 0.00000 -0.00003 -0.00003 2.04840 R27 2.04866 -0.00004 0.00000 -0.00032 -0.00032 2.04834 A1 1.72648 -0.00086 0.00000 0.00156 0.00182 1.72830 A2 2.12357 0.00072 0.00000 -0.00127 -0.00161 2.12196 A3 2.09487 -0.00247 0.00000 -0.01265 -0.01290 2.08197 A4 1.43414 0.00244 0.00000 0.03212 0.03180 1.46595 A5 1.86659 -0.00222 0.00000 -0.01705 -0.01743 1.84916 A6 2.00566 0.00225 0.00000 0.00910 0.00966 2.01532 A7 2.09197 0.00121 0.00000 -0.00202 -0.00180 2.09017 A8 2.08808 -0.00085 0.00000 -0.00185 -0.00200 2.08607 A9 2.08806 -0.00047 0.00000 0.00150 0.00133 2.08939 A10 2.08027 -0.00113 0.00000 -0.00409 -0.00470 2.07556 A11 2.09651 0.00008 0.00000 0.00080 0.00106 2.09757 A12 2.10115 0.00090 0.00000 0.00161 0.00184 2.10299 A13 1.64455 0.00090 0.00000 0.01143 0.01243 1.65698 A14 2.06435 -0.00040 0.00000 -0.00573 -0.00577 2.05858 A15 2.09399 -0.00005 0.00000 -0.00631 -0.00608 2.08791 A16 2.11995 -0.00138 0.00000 0.01982 0.01927 2.13922 A17 1.62043 0.00162 0.00000 0.01860 0.01800 1.63843 A18 1.85563 -0.00302 0.00000 -0.01676 -0.01716 1.83847 A19 2.02900 0.00069 0.00000 0.00604 0.00575 2.03475 A20 1.37511 0.00227 0.00000 0.00549 0.00566 1.38077 A21 1.59958 -0.00094 0.00000 -0.00992 -0.00957 1.59001 A22 2.26530 -0.00430 0.00000 -0.04829 -0.05142 2.21388 A23 1.94947 -0.00034 0.00000 -0.00706 -0.00738 1.94209 A24 0.90906 0.00167 0.00000 0.07866 0.07970 0.98876 A25 1.89372 0.00205 0.00000 0.00595 0.00581 1.89952 A26 2.00031 -0.00095 0.00000 -0.00340 -0.00090 1.99941 A27 2.30171 0.00014 0.00000 -0.00938 -0.01161 2.29009 A28 1.87551 -0.00031 0.00000 -0.00461 -0.00330 1.87221 A29 2.26149 0.00008 0.00000 0.00483 0.00419 2.26568 A30 2.14511 0.00023 0.00000 -0.00019 -0.00089 2.14422 A31 1.91037 -0.00098 0.00000 0.00468 0.00383 1.91420 A32 1.87903 0.00012 0.00000 -0.00255 -0.00006 1.87897 A33 2.13614 0.00144 0.00000 0.00250 0.00124 2.13738 A34 2.26677 -0.00148 0.00000 0.00032 -0.00091 2.26586 A35 1.82394 -0.00298 0.00000 0.00017 -0.00027 1.82367 A36 2.42650 0.00137 0.00000 -0.04412 -0.04425 2.38226 A37 1.10899 0.00259 0.00000 0.07176 0.07441 1.18340 A38 1.86392 -0.00076 0.00000 -0.00286 -0.00571 1.85821 A39 2.37459 -0.00127 0.00000 -0.03847 -0.04184 2.33275 A40 1.45847 -0.00038 0.00000 0.00311 0.00204 1.46050 A41 1.87673 0.00223 0.00000 0.01486 0.01954 1.89626 A42 2.58835 0.00985 0.00000 0.08480 0.08494 2.67329 A43 0.92754 0.00039 0.00000 -0.02256 -0.01660 0.91094 A44 1.94113 -0.00101 0.00000 -0.00039 -0.00134 1.93979 A45 1.87719 0.00223 0.00000 0.01063 0.01144 1.88863 A46 1.91993 -0.00062 0.00000 -0.00103 -0.00067 1.91926 A47 1.87147 -0.00115 0.00000 -0.00574 -0.00581 1.86566 A48 1.93962 0.00073 0.00000 0.00118 0.00118 1.94079 A49 1.91269 -0.00014 0.00000 -0.00452 -0.00467 1.90802 A50 1.93691 0.00038 0.00000 -0.00006 0.00053 1.93744 A51 1.93556 0.00065 0.00000 0.00474 0.00463 1.94018 A52 1.86852 -0.00128 0.00000 -0.00441 -0.00464 1.86388 A53 1.90145 0.00005 0.00000 0.00066 0.00025 1.90171 A54 1.93419 0.00070 0.00000 0.00198 0.00202 1.93622 A55 1.88665 -0.00051 0.00000 -0.00300 -0.00289 1.88376 A56 1.75650 0.00059 0.00000 -0.08760 -0.08720 1.66931 A57 1.79000 0.00405 0.00000 -0.02992 -0.03104 1.75897 D1 -1.05428 -0.00251 0.00000 -0.00886 -0.00880 -1.06307 D2 1.90098 -0.00324 0.00000 -0.02322 -0.02314 1.87783 D3 0.45127 -0.00006 0.00000 0.02987 0.02968 0.48096 D4 -2.87666 -0.00080 0.00000 0.01551 0.01534 -2.86132 D5 -3.07125 0.00197 0.00000 0.01685 0.01703 -3.05422 D6 -0.11600 0.00123 0.00000 0.00249 0.00268 -0.11332 D7 1.05608 0.00210 0.00000 0.01073 0.01097 1.06705 D8 -1.36743 0.00760 0.00000 0.09244 0.09174 -1.27569 D9 -2.87816 0.00167 0.00000 -0.04173 -0.04016 -2.91832 D10 -1.05561 0.00107 0.00000 0.00889 0.00915 -1.04646 D11 2.80407 0.00657 0.00000 0.09060 0.08993 2.89399 D12 1.29334 0.00064 0.00000 -0.04357 -0.04198 1.25136 D13 -3.04082 -0.00199 0.00000 -0.00966 -0.00948 -3.05030 D14 0.81886 0.00351 0.00000 0.07206 0.07130 0.89015 D15 -0.69187 -0.00242 0.00000 -0.06211 -0.06061 -0.75248 D16 -0.03056 -0.00045 0.00000 -0.04480 -0.04447 -0.07503 D17 -2.07491 0.00016 0.00000 -0.04400 -0.04356 -2.11847 D18 2.12608 -0.00065 0.00000 -0.04429 -0.04437 2.08171 D19 1.63946 -0.00004 0.00000 -0.02338 -0.02296 1.61650 D20 -0.40489 0.00057 0.00000 -0.02259 -0.02205 -0.42694 D21 -2.48708 -0.00024 0.00000 -0.02287 -0.02286 -2.50995 D22 -2.80932 -0.00144 0.00000 -0.02808 -0.02777 -2.83709 D23 1.42951 -0.00083 0.00000 -0.02728 -0.02686 1.40266 D24 -0.65268 -0.00164 0.00000 -0.02757 -0.02767 -0.68035 D25 -0.19746 0.00115 0.00000 0.01313 0.01308 -0.18438 D26 2.83460 -0.00033 0.00000 -0.00427 -0.00416 2.83044 D27 3.13047 0.00193 0.00000 0.02785 0.02782 -3.12490 D28 -0.12066 0.00045 0.00000 0.01046 0.01057 -0.11008 D29 1.19413 0.00099 0.00000 -0.00775 -0.00769 1.18645 D30 -0.47305 -0.00131 0.00000 -0.03454 -0.03423 -0.50729 D31 -3.14152 -0.00205 0.00000 -0.02229 -0.02200 3.11967 D32 1.16815 0.00061 0.00000 -0.01955 -0.01937 1.14878 D33 -1.83763 0.00253 0.00000 0.00974 0.00966 -1.82797 D34 2.77837 0.00023 0.00000 -0.01705 -0.01688 2.76149 D35 0.10991 -0.00051 0.00000 -0.00480 -0.00465 0.10525 D36 -1.86361 0.00214 0.00000 -0.00205 -0.00202 -1.86564 D37 1.58096 -0.00216 0.00000 -0.07367 -0.07079 1.51017 D38 -0.87797 0.00124 0.00000 0.00650 0.00677 -0.87120 D39 -3.09322 0.00097 0.00000 0.02055 0.01995 -3.07327 D40 -2.63157 -0.00229 0.00000 -0.07626 -0.07302 -2.70459 D41 1.19268 0.00110 0.00000 0.00391 0.00454 1.19723 D42 -1.02256 0.00084 0.00000 0.01795 0.01772 -1.00484 D43 -0.56465 -0.00163 0.00000 -0.06674 -0.06432 -0.62897 D44 -3.02358 0.00177 0.00000 0.01343 0.01324 -3.01034 D45 1.04436 0.00151 0.00000 0.02747 0.02642 1.07077 D46 0.84899 0.00067 0.00000 0.01574 0.01603 0.86502 D47 2.96499 0.00143 0.00000 0.01977 0.01988 2.98487 D48 -1.26380 0.00040 0.00000 0.01614 0.01617 -1.24762 D49 -0.83253 -0.00120 0.00000 -0.00684 -0.00725 -0.83978 D50 1.28347 -0.00045 0.00000 -0.00282 -0.00340 1.28007 D51 -2.94532 -0.00147 0.00000 -0.00645 -0.00711 -2.95242 D52 -2.74834 0.00120 0.00000 0.00077 0.00111 -2.74722 D53 -0.63233 0.00196 0.00000 0.00479 0.00496 -0.62737 D54 1.42207 0.00093 0.00000 0.00116 0.00125 1.42332 D55 -1.24264 0.00112 0.00000 -0.00914 -0.00823 -1.25087 D56 0.87336 0.00188 0.00000 -0.00512 -0.00438 0.86898 D57 2.92776 0.00085 0.00000 -0.00874 -0.00809 2.91968 D58 0.05657 0.00109 0.00000 0.02467 0.02423 0.08079 D59 2.08845 0.00183 0.00000 0.02279 0.02258 2.11104 D60 -2.16229 0.00258 0.00000 0.03065 0.03003 -2.13226 D61 -2.40959 0.00219 0.00000 0.07250 0.07033 -2.33926 D62 0.78168 0.00223 0.00000 0.07189 0.07035 0.85203 D63 0.06566 -0.00174 0.00000 -0.00881 -0.00899 0.05667 D64 -3.02625 -0.00169 0.00000 -0.00942 -0.00897 -3.03522 D65 2.82422 0.00089 0.00000 -0.02517 -0.02552 2.79871 D66 -0.26769 0.00093 0.00000 -0.02578 -0.02550 -0.29319 D67 -0.11998 -0.00171 0.00000 -0.00795 -0.00854 -0.12851 D68 2.55415 -0.00397 0.00000 -0.08037 -0.08139 2.47276 D69 -1.28493 -0.00265 0.00000 -0.11851 -0.11728 -1.40221 D70 -2.72504 0.00331 0.00000 0.07580 0.07690 -2.64814 D71 -0.05091 0.00104 0.00000 0.00338 0.00405 -0.04687 D72 2.39319 0.00237 0.00000 -0.03476 -0.03184 2.36135 D73 2.55579 0.01134 0.00000 0.09569 0.09591 2.65170 D74 0.89045 0.00025 0.00000 0.09311 0.09269 0.98313 D75 -2.71861 -0.00201 0.00000 0.02069 0.01983 -2.69878 D76 -0.27451 -0.00069 0.00000 -0.01745 -0.01606 -0.29057 D77 -0.11191 0.00828 0.00000 0.11300 0.11169 -0.00022 D78 2.13592 -0.00477 0.00000 -0.05529 -0.05469 2.08123 D79 -1.50178 -0.00094 0.00000 -0.07164 -0.07002 -1.57180 D80 -0.05228 0.00187 0.00000 0.01066 0.01037 -0.04191 D81 3.04371 0.00182 0.00000 0.01141 0.01054 3.05425 D82 0.02187 -0.00118 0.00000 -0.00853 -0.00793 0.01394 D83 -3.07115 -0.00260 0.00000 -0.01371 -0.01331 -3.08446 D84 2.43360 -0.00608 0.00000 -0.07976 -0.07881 2.35479 D85 0.01997 0.00001 0.00000 0.00279 0.00201 0.02198 D86 -2.63522 0.00024 0.00000 0.05044 0.05210 -2.58312 D87 -1.81994 -0.00535 0.00000 -0.06296 -0.06528 -1.88521 D88 -0.76145 -0.00440 0.00000 -0.07399 -0.07281 -0.83426 D89 3.10811 0.00169 0.00000 0.00856 0.00800 3.11611 D90 0.45292 0.00192 0.00000 0.05621 0.05809 0.51101 D91 1.26820 -0.00367 0.00000 -0.05719 -0.05928 1.20892 D92 1.59274 0.00072 0.00000 -0.00113 -0.00041 1.59233 D93 -2.73986 0.00374 0.00000 0.04301 0.04547 -2.69439 D94 -1.68973 -0.00718 0.00000 -0.12195 -0.12479 -1.81452 D95 -0.55866 0.00017 0.00000 0.02187 0.02166 -0.53700 D96 -2.69459 -0.00092 0.00000 0.01553 0.01534 -2.67925 D97 1.51497 -0.00074 0.00000 0.01761 0.01751 1.53249 D98 1.48917 0.00162 0.00000 0.03104 0.03124 1.52041 D99 -0.64676 0.00053 0.00000 0.02469 0.02492 -0.62185 D100 -2.72038 0.00071 0.00000 0.02678 0.02709 -2.69330 D101 -2.70403 0.00116 0.00000 0.02264 0.02264 -2.68139 D102 1.44323 0.00008 0.00000 0.01629 0.01632 1.45955 D103 -0.63040 0.00025 0.00000 0.01837 0.01849 -0.61190 D104 0.44703 0.00040 0.00000 0.00611 0.00499 0.45202 D105 -1.64221 0.00101 0.00000 0.00397 0.00360 -1.63862 D106 2.53384 0.00089 0.00000 0.00857 0.00826 2.54210 Item Value Threshold Converged? Maximum Force 0.031179 0.000450 NO RMS Force 0.004698 0.000300 NO Maximum Displacement 0.202799 0.001800 NO RMS Displacement 0.042624 0.001200 NO Predicted change in Energy=-1.757443D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.932466 1.578124 -0.091875 2 6 0 -3.090383 0.896387 1.080868 3 6 0 -3.036213 -0.507678 1.084089 4 6 0 -3.044622 -1.168549 -0.103644 5 6 0 -1.005727 -0.447487 -0.741394 6 6 0 0.302694 -1.068748 -0.410606 7 8 0 1.154814 -0.047686 -0.012426 8 6 0 0.500910 1.176698 -0.118582 9 6 0 -0.896093 0.907126 -0.610646 10 6 0 -3.310648 0.949126 -1.449703 11 6 0 -3.757116 -0.514672 -1.278618 12 1 0 -2.894161 2.651230 -0.074685 13 1 0 -3.068936 1.431197 2.009929 14 1 0 -2.872309 -1.038670 2.000966 15 1 0 -2.983149 -2.241006 -0.115138 16 1 0 -1.628517 -1.037576 -1.352483 17 8 0 0.650604 -2.204590 -0.495050 18 8 0 1.041272 2.211203 0.111393 19 1 0 -1.209558 1.724391 -1.201614 20 1 0 -2.420423 0.937406 -2.079658 21 1 0 -4.080425 1.539509 -1.928734 22 1 0 -3.565212 -1.051458 -2.200579 23 1 0 -4.819690 -0.574009 -1.072879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365661 0.000000 3 C 2.396711 1.405113 0.000000 4 C 2.748987 2.380993 1.359240 0.000000 5 C 2.870069 3.077731 2.731096 2.254717 0.000000 6 C 4.192109 4.195142 3.700974 3.362842 1.485716 7 O 4.399479 4.484223 4.356448 4.347403 2.314988 8 C 3.456867 3.796662 4.098144 4.251024 2.301267 9 C 2.205941 2.770603 3.074721 3.030124 1.365317 10 C 1.543489 2.540687 2.935591 2.523329 2.786555 11 C 2.543266 2.828921 2.470250 1.521764 2.804151 12 H 1.073927 2.110280 3.367735 3.822852 3.689544 13 H 2.111347 1.072210 2.148834 3.350592 3.918681 14 H 3.351300 2.153736 1.072138 2.115643 3.369594 15 H 3.819537 3.359340 2.108409 1.074278 2.742099 16 H 3.182971 3.434889 2.863440 1.892645 1.053329 17 O 5.225883 5.108283 4.354975 3.857625 2.427246 18 O 4.028983 4.442882 4.996433 5.306929 3.462093 19 H 2.054587 3.071290 3.680114 3.597513 2.229440 20 H 2.150347 3.231015 3.532246 2.954539 2.389612 21 H 2.166415 3.232877 3.789255 3.425991 3.848597 22 H 3.429534 3.845447 3.371140 2.163760 3.007485 23 H 3.025832 3.129088 2.799589 2.108023 3.830431 6 7 8 9 10 6 C 0.000000 7 O 1.388245 0.000000 8 C 2.273014 1.392111 0.000000 9 C 2.319738 2.340032 1.505462 0.000000 10 C 4.267057 4.795805 4.043717 2.556532 0.000000 11 C 4.188377 5.093954 4.726225 3.263916 1.539905 12 H 4.916397 4.866438 3.701714 2.705814 2.227396 13 H 4.845265 4.910913 4.164028 3.444315 3.501409 14 H 3.987133 4.610153 4.558393 3.809471 4.006318 15 H 3.501179 4.684436 4.880510 3.809470 3.473508 16 H 2.148879 3.243850 3.310586 2.206498 2.604995 17 O 1.190928 2.267022 3.405472 3.476839 5.152552 18 O 3.402361 2.265128 1.189572 2.444452 4.792606 19 H 3.273259 3.185071 2.097291 1.056137 2.253256 20 H 3.771705 4.245724 3.526652 2.117191 1.090633 21 H 5.321602 5.796477 4.939324 3.503888 1.081933 22 H 4.262042 5.298511 5.082592 3.672620 2.151965 23 H 5.188659 6.090670 5.681940 4.219245 2.176957 11 12 13 14 15 11 C 0.000000 12 H 3.495294 0.000000 13 H 3.882594 2.421702 0.000000 14 H 3.437022 4.233695 2.477698 0.000000 15 H 2.221022 4.893213 4.243624 2.436348 0.000000 16 H 2.193130 4.103890 4.413101 3.576680 2.194151 17 O 4.785164 6.026695 5.773113 4.472178 3.653740 18 O 5.690963 3.964327 4.594198 5.426627 6.005785 19 H 3.392548 2.228652 3.722534 4.544862 4.477770 20 H 2.130010 2.679839 4.170026 4.556377 3.778664 21 H 2.178723 2.465896 4.067911 4.852740 4.334217 22 H 1.083965 4.321994 4.913068 4.258316 2.470402 23 H 1.083933 3.886672 4.073045 3.668340 2.658764 16 17 18 19 20 16 H 0.000000 17 O 2.700278 0.000000 18 O 4.452558 4.474330 0.000000 19 H 2.797632 4.404125 2.650889 0.000000 20 H 2.248655 4.670581 4.290292 1.690119 0.000000 21 H 3.603510 6.201319 5.553835 2.967282 1.772262 22 H 2.114296 4.691657 6.099990 3.775232 2.297987 23 H 3.236766 5.737315 6.596270 4.281619 3.009062 21 22 23 21 H 0.000000 22 H 2.655645 0.000000 23 H 2.397072 1.753105 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 1.575863 -1.440545 0.071099 2 6 0 1.680612 -0.895706 1.318980 3 6 0 1.609655 0.498405 1.479487 4 6 0 1.655698 1.290343 0.375745 5 6 0 -0.348542 0.631446 -0.419630 6 6 0 -1.675975 1.201191 -0.072265 7 8 0 -2.530514 0.135081 0.173489 8 6 0 -1.858502 -1.064321 -0.045162 9 6 0 -0.446979 -0.730023 -0.447980 10 6 0 1.998278 -0.658132 -1.190548 11 6 0 2.420414 0.779931 -0.836878 12 1 0 1.549700 -2.508877 -0.035207 13 1 0 1.629951 -1.533033 2.179726 14 1 0 1.404439 0.920235 2.443554 15 1 0 1.581954 2.356637 0.483699 16 1 0 0.290137 1.291948 -0.934730 17 8 0 -2.033885 2.336630 -0.040825 18 8 0 -2.394930 -2.122295 0.044369 19 1 0 -0.101401 -1.472271 -1.115116 20 1 0 1.132765 -0.581356 -1.849695 21 1 0 2.792813 -1.184330 -1.702807 22 1 0 2.257600 1.416820 -1.698761 23 1 0 3.473544 0.823368 -0.584009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2717677 0.6997766 0.5521626 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.3292710627 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.34D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000148 0.007764 -0.000643 Ang= -0.89 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.538663192 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032192341 -0.004927456 0.010289231 2 6 0.002225984 0.011785337 -0.004167404 3 6 -0.004750109 -0.009373120 -0.004644489 4 6 -0.035524200 -0.004471559 0.031089598 5 6 0.017544322 0.008587475 -0.023533591 6 6 -0.005135679 -0.001152426 0.013581286 7 8 -0.000574882 0.000648791 0.002541876 8 6 -0.003020249 -0.004117671 0.014991771 9 6 0.045135849 -0.004882950 -0.013345460 10 6 0.005433402 -0.002002417 0.002797387 11 6 0.003564897 0.000258533 -0.001635719 12 1 0.004644410 -0.000065485 0.000506261 13 1 0.002667091 -0.000116417 0.000118505 14 1 0.002147513 0.000754350 0.000027396 15 1 0.005698491 0.000266826 -0.000636794 16 1 0.015037131 0.006058373 -0.017916307 17 8 0.000143557 0.000006156 0.000180621 18 8 0.000101367 0.000626485 -0.001387288 19 1 0.001054902 -0.003211351 -0.003967017 20 1 -0.021032725 0.007264047 -0.006736207 21 1 -0.001056968 -0.000530207 0.001244942 22 1 -0.002031056 -0.001485826 0.000403210 23 1 -0.000080709 0.000080511 0.000198195 ------------------------------------------------------------------- Cartesian Forces: Max 0.045135849 RMS 0.011190236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021182537 RMS 0.003519842 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 --- -0.02342 0.00909 0.00987 0.01041 0.01327 Eigenvalues --- 0.01409 0.01654 0.01850 0.01996 0.02030 Eigenvalues --- 0.02537 0.02768 0.02984 0.03283 0.03550 Eigenvalues --- 0.03988 0.04259 0.04680 0.04769 0.05499 Eigenvalues --- 0.05635 0.05955 0.06154 0.06350 0.07357 Eigenvalues --- 0.07527 0.07873 0.08557 0.09541 0.09898 Eigenvalues --- 0.10062 0.11070 0.13963 0.14698 0.15623 Eigenvalues --- 0.15864 0.16731 0.19539 0.23564 0.24956 Eigenvalues --- 0.25007 0.25548 0.28857 0.30669 0.31222 Eigenvalues --- 0.33749 0.33884 0.35396 0.35553 0.35705 Eigenvalues --- 0.36421 0.36422 0.36718 0.36986 0.36987 Eigenvalues --- 0.37143 0.37584 0.37736 0.42494 0.42827 Eigenvalues --- 0.43771 1.11250 1.112661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D74 A56 D69 1 0.39898 0.35711 -0.22412 0.20989 0.20200 D94 D72 D77 A24 D16 1 0.19183 0.16861 -0.16810 -0.15497 0.15376 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03147 -0.06516 0.01224 -0.02342 2 R2 -0.09597 0.39898 -0.01833 0.00909 3 R3 0.00751 -0.02334 0.01802 0.00987 4 R4 0.00106 0.00220 0.00356 0.01041 5 R5 -0.03405 0.07918 0.01112 0.01327 6 R6 -0.00036 0.00191 -0.01714 0.01409 7 R7 0.03150 -0.05301 0.00388 0.01654 8 R8 -0.00037 0.00141 0.00106 0.01850 9 R9 -0.10351 0.35711 0.00075 0.01996 10 R10 0.00764 -0.00247 0.00471 0.02030 11 R11 0.00109 0.00084 -0.00039 0.02537 12 R12 0.20813 0.00921 0.00584 0.02768 13 R13 0.00063 0.01007 -0.00361 0.02984 14 R14 0.03345 -0.05308 0.00541 0.03283 15 R15 0.00646 -0.00008 -0.00265 0.03550 16 R16 0.00179 -0.00877 0.00637 0.03988 17 R17 0.00100 -0.00082 0.00155 0.04259 18 R18 0.00185 -0.00790 0.00178 0.04680 19 R19 0.00226 0.01583 -0.00055 0.04769 20 R20 0.00087 -0.00012 -0.00185 0.05499 21 R21 0.00166 0.01100 0.00508 0.05635 22 R22 0.33733 -0.03957 0.01148 0.05955 23 R23 0.00589 0.00747 0.01182 0.06154 24 R24 -0.00227 -0.00924 0.00785 0.06350 25 R25 -0.00041 -0.00479 -0.00306 0.07357 26 R26 0.00017 0.00230 -0.00351 0.07527 27 R27 -0.00151 0.00018 0.01643 0.07873 28 A1 0.01899 -0.02860 0.00360 0.08557 29 A2 -0.01514 0.02416 -0.00169 0.09541 30 A3 -0.01294 -0.00635 0.00156 0.09898 31 A4 0.08958 -0.06560 0.01283 0.10062 32 A5 -0.01134 -0.01464 0.00532 0.11070 33 A6 -0.00828 0.02508 0.00025 0.13963 34 A7 -0.00931 0.01315 0.00129 0.14698 35 A8 -0.00153 -0.00485 -0.00018 0.15623 36 A9 0.00888 -0.00691 0.00004 0.15864 37 A10 -0.00815 0.00326 0.00168 0.16731 38 A11 0.00907 -0.00798 0.00036 0.19539 39 A12 -0.00207 0.00255 -0.00006 0.23564 40 A13 0.03105 -0.02311 -0.00067 0.24956 41 A14 -0.02201 0.01310 -0.00041 0.25007 42 A15 -0.01377 0.00974 0.00165 0.25548 43 A16 0.05377 -0.07754 0.00099 0.28857 44 A17 0.06281 -0.04135 -0.00083 0.30669 45 A18 -0.00242 -0.02407 -0.00055 0.31222 46 A19 -0.00747 0.01906 0.00067 0.33749 47 A20 0.04157 -0.00840 0.00065 0.33884 48 A21 -0.00558 0.00612 0.00011 0.35396 49 A22 -0.04108 0.01452 0.00000 0.35553 50 A23 -0.00894 0.00069 0.00010 0.35705 51 A24 0.15166 -0.15497 0.00007 0.36421 52 A25 -0.00444 0.00875 0.00009 0.36422 53 A26 -0.01325 0.03746 0.00024 0.36718 54 A27 -0.02883 0.02044 0.00020 0.36986 55 A28 0.00245 0.00099 -0.00001 0.36987 56 A29 -0.00164 -0.01156 -0.00154 0.37143 57 A30 -0.00080 0.01028 0.00024 0.37584 58 A31 0.00451 -0.00958 -0.00475 0.37736 59 A32 0.00216 0.00339 -0.00541 0.42494 60 A33 -0.00096 0.00970 0.00359 0.42827 61 A34 -0.00130 -0.01207 -0.00094 0.43771 62 A35 0.00575 -0.03356 0.00030 1.11250 63 A36 -0.06601 0.07677 0.00006 1.11266 64 A37 0.15379 -0.13661 0.000001000.00000 65 A38 -0.00473 -0.00164 0.000001000.00000 66 A39 -0.05193 0.04670 0.000001000.00000 67 A40 0.03294 -0.02847 0.000001000.00000 68 A41 -0.01898 0.03833 0.000001000.00000 69 A42 0.08992 -0.00515 0.000001000.00000 70 A43 -0.01832 0.02813 0.000001000.00000 71 A44 0.00119 -0.00621 0.000001000.00000 72 A45 0.00331 0.02668 0.000001000.00000 73 A46 -0.00545 -0.01174 0.000001000.00000 74 A47 -0.00747 0.01197 0.000001000.00000 75 A48 0.00361 -0.00026 0.000001000.00000 76 A49 0.00493 -0.01929 0.000001000.00000 77 A50 -0.00324 0.00930 0.000001000.00000 78 A51 0.00007 0.00817 0.000001000.00000 79 A52 -0.00139 -0.01937 0.000001000.00000 80 A53 0.00038 0.01136 0.000001000.00000 81 A54 0.00358 -0.00342 0.000001000.00000 82 A55 0.00074 -0.00703 0.000001000.00000 83 A56 -0.17521 0.20989 0.000001000.00000 84 A57 -0.09163 0.10984 0.000001000.00000 85 D1 -0.00065 -0.03756 0.000001000.00000 86 D2 -0.01069 -0.03048 0.000001000.00000 87 D3 0.11472 -0.12916 0.000001000.00000 88 D4 0.10468 -0.12208 0.000001000.00000 89 D5 0.00570 0.00264 0.000001000.00000 90 D6 -0.00433 0.00972 0.000001000.00000 91 D7 -0.00854 0.03077 0.000001000.00000 92 D8 0.08256 -0.01458 0.000001000.00000 93 D9 -0.06908 0.09417 0.000001000.00000 94 D10 -0.00362 0.01353 0.000001000.00000 95 D11 0.08748 -0.03182 0.000001000.00000 96 D12 -0.06416 0.07693 0.000001000.00000 97 D13 -0.01867 0.00515 0.000001000.00000 98 D14 0.07243 -0.04021 0.000001000.00000 99 D15 -0.07921 0.06854 0.000001000.00000 100 D16 -0.15543 0.15376 0.000001000.00000 101 D17 -0.14904 0.12668 0.000001000.00000 102 D18 -0.15384 0.14084 0.000001000.00000 103 D19 -0.07833 0.07963 0.000001000.00000 104 D20 -0.07194 0.05256 0.000001000.00000 105 D21 -0.07674 0.06672 0.000001000.00000 106 D22 -0.04940 0.03335 0.000001000.00000 107 D23 -0.04300 0.00627 0.000001000.00000 108 D24 -0.04781 0.02043 0.000001000.00000 109 D25 0.02703 0.00130 0.000001000.00000 110 D26 0.01656 -0.01784 0.000001000.00000 111 D27 0.03829 -0.00604 0.000001000.00000 112 D28 0.02782 -0.02518 0.000001000.00000 113 D29 -0.02026 0.02653 0.000001000.00000 114 D30 -0.10557 0.08437 0.000001000.00000 115 D31 -0.00748 -0.01395 0.000001000.00000 116 D32 -0.03408 0.03672 0.000001000.00000 117 D33 -0.01058 0.04652 0.000001000.00000 118 D34 -0.09590 0.10435 0.000001000.00000 119 D35 0.00219 0.00604 0.000001000.00000 120 D36 -0.02441 0.05670 0.000001000.00000 121 D37 -0.08706 0.05276 0.000001000.00000 122 D38 -0.00990 0.01597 0.000001000.00000 123 D39 0.01968 -0.00795 0.000001000.00000 124 D40 -0.09697 0.05756 0.000001000.00000 125 D41 -0.01982 0.02076 0.000001000.00000 126 D42 0.00977 -0.00315 0.000001000.00000 127 D43 -0.08342 0.05778 0.000001000.00000 128 D44 -0.00627 0.02099 0.000001000.00000 129 D45 0.02332 -0.00292 0.000001000.00000 130 D46 0.04943 -0.04237 0.000001000.00000 131 D47 0.04773 -0.01590 0.000001000.00000 132 D48 0.04783 -0.03142 0.000001000.00000 133 D49 -0.01711 0.00467 0.000001000.00000 134 D50 -0.01881 0.03115 0.000001000.00000 135 D51 -0.01871 0.01562 0.000001000.00000 136 D52 -0.04728 0.05043 0.000001000.00000 137 D53 -0.04897 0.07691 0.000001000.00000 138 D54 -0.04888 0.06138 0.000001000.00000 139 D55 -0.03047 0.04869 0.000001000.00000 140 D56 -0.03217 0.07517 0.000001000.00000 141 D57 -0.03207 0.05964 0.000001000.00000 142 D58 0.02586 -0.01325 0.000001000.00000 143 D59 0.03077 -0.01070 0.000001000.00000 144 D60 0.02114 0.00814 0.000001000.00000 145 D61 0.07744 -0.06554 0.000001000.00000 146 D62 0.07747 -0.05918 0.000001000.00000 147 D63 0.00070 -0.03232 0.000001000.00000 148 D64 0.00073 -0.02596 0.000001000.00000 149 D65 -0.09884 0.10432 0.000001000.00000 150 D66 -0.09881 0.11067 0.000001000.00000 151 D67 0.01247 -0.01869 0.000001000.00000 152 D68 -0.08160 0.05660 0.000001000.00000 153 D69 -0.20653 0.20200 0.000001000.00000 154 D70 0.09162 -0.05209 0.000001000.00000 155 D71 -0.00245 0.02320 0.000001000.00000 156 D72 -0.12738 0.16861 0.000001000.00000 157 D73 0.11019 0.00394 0.000001000.00000 158 D74 0.20702 -0.22412 0.000001000.00000 159 D75 0.11295 -0.14883 0.000001000.00000 160 D76 -0.01199 -0.00343 0.000001000.00000 161 D77 0.22559 -0.16810 0.000001000.00000 162 D78 -0.01945 -0.02520 0.000001000.00000 163 D79 -0.13842 0.14803 0.000001000.00000 164 D80 0.00127 0.02888 0.000001000.00000 165 D81 0.00120 0.02232 0.000001000.00000 166 D82 -0.00311 -0.01460 0.000001000.00000 167 D83 -0.00080 -0.03673 0.000001000.00000 168 D84 -0.08646 0.03162 0.000001000.00000 169 D85 0.00344 -0.00606 0.000001000.00000 170 D86 0.11156 -0.12084 0.000001000.00000 171 D87 -0.15660 0.07195 0.000001000.00000 172 D88 -0.08898 0.05671 0.000001000.00000 173 D89 0.00093 0.01902 0.000001000.00000 174 D90 0.10904 -0.09575 0.000001000.00000 175 D91 -0.15912 0.09703 0.000001000.00000 176 D92 -0.03553 0.02408 0.000001000.00000 177 D93 0.09287 -0.04411 0.000001000.00000 178 D94 -0.26884 0.19183 0.000001000.00000 179 D95 0.07411 -0.07332 0.000001000.00000 180 D96 0.07589 -0.09736 0.000001000.00000 181 D97 0.07259 -0.09376 0.000001000.00000 182 D98 0.07427 -0.03744 0.000001000.00000 183 D99 0.07606 -0.06148 0.000001000.00000 184 D100 0.07276 -0.05788 0.000001000.00000 185 D101 0.07770 -0.05361 0.000001000.00000 186 D102 0.07948 -0.07765 0.000001000.00000 187 D103 0.07619 -0.07405 0.000001000.00000 188 D104 0.02077 0.00198 0.000001000.00000 189 D105 0.02171 -0.01166 0.000001000.00000 190 D106 0.01901 -0.00758 0.000001000.00000 RFO step: Lambda0=5.230481409D-03 Lambda=-3.46425287D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.04521112 RMS(Int)= 0.00262224 Iteration 2 RMS(Cart)= 0.00202894 RMS(Int)= 0.00136097 Iteration 3 RMS(Cart)= 0.00001287 RMS(Int)= 0.00136093 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00136093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58072 -0.00649 0.00000 0.00016 0.00074 2.58147 R2 4.16862 0.02118 0.00000 0.01242 0.01103 4.17965 R3 2.91677 -0.00193 0.00000 -0.00464 -0.00316 2.91361 R4 2.02943 0.00011 0.00000 -0.00004 -0.00004 2.02939 R5 2.65528 0.00542 0.00000 -0.00038 -0.00014 2.65514 R6 2.02618 0.00010 0.00000 0.00018 0.00018 2.02636 R7 2.56859 -0.00611 0.00000 0.00160 0.00116 2.56975 R8 2.02605 -0.00002 0.00000 0.00000 0.00000 2.02604 R9 4.26080 0.01785 0.00000 0.01626 0.01421 4.27501 R10 2.87572 0.00022 0.00000 -0.00185 -0.00234 2.87338 R11 2.03009 0.00007 0.00000 -0.00010 -0.00010 2.02999 R12 3.57658 0.01994 0.00000 0.17308 0.17459 3.75117 R13 2.80760 -0.00054 0.00000 -0.00523 -0.00461 2.80298 R14 2.58008 -0.00509 0.00000 0.00002 0.00491 2.58499 R15 1.99050 0.00148 0.00000 0.00530 0.00601 1.99651 R16 2.62340 0.00019 0.00000 0.00262 -0.00051 2.62289 R17 2.25053 0.00002 0.00000 0.00019 0.00019 2.25072 R18 2.63071 -0.00081 0.00000 -0.00206 -0.00457 2.62614 R19 2.84491 0.00122 0.00000 0.00109 0.00261 2.84752 R20 2.24797 0.00032 0.00000 0.00036 0.00036 2.24832 R21 1.99581 -0.00058 0.00000 0.00805 0.00805 2.00386 R22 4.00091 0.01756 0.00000 0.13877 0.13827 4.13918 R23 2.91000 0.00070 0.00000 0.00545 0.00430 2.91430 R24 2.06100 0.00000 0.00000 -0.00388 -0.00139 2.05961 R25 2.04456 -0.00009 0.00000 -0.00014 -0.00014 2.04442 R26 2.04840 0.00003 0.00000 -0.00052 -0.00052 2.04788 R27 2.04834 0.00011 0.00000 0.00026 0.00026 2.04860 A1 1.72830 -0.00100 0.00000 -0.00393 -0.00359 1.72471 A2 2.12196 0.00048 0.00000 -0.00009 -0.00038 2.12158 A3 2.08197 -0.00158 0.00000 -0.00886 -0.00922 2.07275 A4 1.46595 0.00129 0.00000 0.02492 0.02458 1.49053 A5 1.84916 -0.00169 0.00000 -0.01680 -0.01726 1.83190 A6 2.01532 0.00180 0.00000 0.00833 0.00904 2.02436 A7 2.09017 0.00087 0.00000 -0.00133 -0.00092 2.08925 A8 2.08607 -0.00051 0.00000 -0.00087 -0.00112 2.08496 A9 2.08939 -0.00046 0.00000 0.00001 -0.00020 2.08919 A10 2.07556 -0.00066 0.00000 -0.00208 -0.00286 2.07270 A11 2.09757 -0.00024 0.00000 -0.00205 -0.00168 2.09589 A12 2.10299 0.00076 0.00000 0.00237 0.00270 2.10569 A13 1.65698 0.00037 0.00000 0.00761 0.00873 1.66571 A14 2.05858 -0.00014 0.00000 -0.00349 -0.00313 2.05545 A15 2.08791 0.00030 0.00000 -0.00117 -0.00084 2.08707 A16 2.13922 -0.00146 0.00000 0.01051 0.01009 2.14931 A17 1.63843 0.00066 0.00000 0.01047 0.00957 1.64800 A18 1.83847 -0.00228 0.00000 -0.01836 -0.01863 1.81984 A19 2.03475 0.00044 0.00000 0.00486 0.00420 2.03895 A20 1.38077 0.00107 0.00000 -0.00077 -0.00081 1.37995 A21 1.59001 -0.00061 0.00000 -0.00862 -0.00842 1.58159 A22 2.21388 -0.00472 0.00000 -0.06388 -0.06725 2.14663 A23 1.94209 -0.00031 0.00000 -0.00681 -0.00720 1.93489 A24 0.98876 0.00216 0.00000 0.08037 0.08159 1.07036 A25 1.89952 0.00176 0.00000 0.00576 0.00517 1.90469 A26 1.99941 -0.00053 0.00000 0.00413 0.00684 2.00625 A27 2.29009 0.00004 0.00000 -0.01120 -0.01306 2.27703 A28 1.87221 -0.00045 0.00000 -0.00389 -0.00185 1.87036 A29 2.26568 0.00039 0.00000 0.00608 0.00498 2.27066 A30 2.14422 0.00007 0.00000 -0.00130 -0.00246 2.14176 A31 1.91420 -0.00099 0.00000 0.00202 0.00091 1.91511 A32 1.87897 0.00041 0.00000 0.00019 0.00361 1.88258 A33 2.13738 0.00057 0.00000 0.00008 -0.00171 2.13568 A34 2.26586 -0.00091 0.00000 0.00052 -0.00126 2.26460 A35 1.82367 -0.00173 0.00000 0.00075 -0.00009 1.82358 A36 2.38226 -0.00043 0.00000 -0.05328 -0.05218 2.33008 A37 1.18340 0.00169 0.00000 0.06073 0.06302 1.24643 A38 1.85821 -0.00064 0.00000 -0.00373 -0.00747 1.85074 A39 2.33275 -0.00171 0.00000 -0.04099 -0.04329 2.28946 A40 1.46050 -0.00048 0.00000 0.00105 -0.00076 1.45974 A41 1.89626 0.00289 0.00000 0.03052 0.03553 1.93179 A42 2.67329 0.00784 0.00000 0.08910 0.08896 2.76225 A43 0.91094 0.00043 0.00000 -0.01233 -0.00702 0.90392 A44 1.93979 -0.00055 0.00000 -0.00042 -0.00137 1.93842 A45 1.88863 0.00200 0.00000 0.01353 0.01421 1.90285 A46 1.91926 -0.00070 0.00000 -0.00404 -0.00362 1.91564 A47 1.86566 -0.00057 0.00000 0.00006 0.00026 1.86593 A48 1.94079 0.00032 0.00000 -0.00187 -0.00212 1.93867 A49 1.90802 -0.00044 0.00000 -0.00680 -0.00694 1.90108 A50 1.93744 0.00036 0.00000 0.00107 0.00193 1.93937 A51 1.94018 0.00030 0.00000 0.00152 0.00126 1.94144 A52 1.86388 -0.00090 0.00000 -0.00357 -0.00383 1.86005 A53 1.90171 0.00028 0.00000 0.00341 0.00288 1.90458 A54 1.93622 0.00031 0.00000 -0.00002 0.00000 1.93622 A55 1.88376 -0.00038 0.00000 -0.00264 -0.00249 1.88127 A56 1.66931 -0.00037 0.00000 -0.08413 -0.08393 1.58537 A57 1.75897 0.00193 0.00000 -0.03210 -0.03325 1.72572 D1 -1.06307 -0.00181 0.00000 -0.01025 -0.01036 -1.07343 D2 1.87783 -0.00243 0.00000 -0.02262 -0.02265 1.85519 D3 0.48096 -0.00083 0.00000 0.01680 0.01647 0.49742 D4 -2.86132 -0.00145 0.00000 0.00443 0.00418 -2.85714 D5 -3.05422 0.00161 0.00000 0.01675 0.01679 -3.03743 D6 -0.11332 0.00098 0.00000 0.00438 0.00451 -0.10881 D7 1.06705 0.00199 0.00000 0.01705 0.01748 1.08453 D8 -1.27569 0.00685 0.00000 0.09710 0.09675 -1.17893 D9 -2.91832 0.00066 0.00000 -0.02850 -0.02728 -2.94560 D10 -1.04646 0.00132 0.00000 0.01400 0.01469 -1.03177 D11 2.89399 0.00618 0.00000 0.09405 0.09396 2.98795 D12 1.25136 -0.00001 0.00000 -0.03155 -0.03008 1.22129 D13 -3.05030 -0.00086 0.00000 -0.00103 -0.00066 -3.05096 D14 0.89015 0.00400 0.00000 0.07903 0.07861 0.96877 D15 -0.75248 -0.00219 0.00000 -0.04658 -0.04542 -0.79790 D16 -0.07503 0.00037 0.00000 -0.03066 -0.03008 -0.10512 D17 -2.11847 0.00018 0.00000 -0.03864 -0.03826 -2.15673 D18 2.08171 -0.00009 0.00000 -0.03619 -0.03626 2.04544 D19 1.61650 -0.00003 0.00000 -0.02016 -0.01935 1.59714 D20 -0.42694 -0.00023 0.00000 -0.02814 -0.02753 -0.45446 D21 -2.50995 -0.00050 0.00000 -0.02569 -0.02553 -2.53548 D22 -2.83709 -0.00127 0.00000 -0.02705 -0.02660 -2.86370 D23 1.40266 -0.00147 0.00000 -0.03503 -0.03478 1.36788 D24 -0.68035 -0.00173 0.00000 -0.03258 -0.03278 -0.71314 D25 -0.18438 0.00085 0.00000 0.01139 0.01122 -0.17316 D26 2.83044 -0.00036 0.00000 -0.00421 -0.00406 2.82638 D27 -3.12490 0.00148 0.00000 0.02389 0.02364 -3.10126 D28 -0.11008 0.00026 0.00000 0.00829 0.00836 -0.10173 D29 1.18645 0.00060 0.00000 -0.00607 -0.00601 1.18044 D30 -0.50729 -0.00034 0.00000 -0.02164 -0.02120 -0.52848 D31 3.11967 -0.00179 0.00000 -0.02341 -0.02286 3.09681 D32 1.14878 0.00013 0.00000 -0.01888 -0.01853 1.13025 D33 -1.82797 0.00189 0.00000 0.00992 0.00969 -1.81828 D34 2.76149 0.00095 0.00000 -0.00565 -0.00550 2.75599 D35 0.10525 -0.00050 0.00000 -0.00742 -0.00716 0.09810 D36 -1.86564 0.00142 0.00000 -0.00289 -0.00282 -1.86846 D37 1.51017 -0.00225 0.00000 -0.07340 -0.06924 1.44092 D38 -0.87120 0.00136 0.00000 0.01262 0.01309 -0.85811 D39 -3.07327 0.00114 0.00000 0.02232 0.02175 -3.05153 D40 -2.70459 -0.00225 0.00000 -0.07457 -0.06990 -2.77449 D41 1.19723 0.00136 0.00000 0.01145 0.01244 1.20966 D42 -1.00484 0.00114 0.00000 0.02115 0.02109 -0.98375 D43 -0.62897 -0.00208 0.00000 -0.06995 -0.06644 -0.69541 D44 -3.01034 0.00153 0.00000 0.01608 0.01589 -2.99445 D45 1.07077 0.00132 0.00000 0.02578 0.02455 1.09532 D46 0.86502 -0.00010 0.00000 0.00540 0.00583 0.87085 D47 2.98487 0.00070 0.00000 0.01153 0.01170 2.99657 D48 -1.24762 -0.00012 0.00000 0.00705 0.00712 -1.24050 D49 -0.83978 -0.00087 0.00000 -0.00849 -0.00887 -0.84865 D50 1.28007 -0.00006 0.00000 -0.00236 -0.00299 1.27708 D51 -2.95242 -0.00089 0.00000 -0.00683 -0.00758 -2.96000 D52 -2.74722 0.00127 0.00000 0.00554 0.00612 -2.74111 D53 -0.62737 0.00208 0.00000 0.01166 0.01199 -0.61538 D54 1.42332 0.00125 0.00000 0.00719 0.00741 1.43073 D55 -1.25087 0.00103 0.00000 -0.00582 -0.00492 -1.25579 D56 0.86898 0.00183 0.00000 0.00031 0.00096 0.86994 D57 2.91968 0.00101 0.00000 -0.00416 -0.00362 2.91605 D58 0.08079 0.00128 0.00000 0.02690 0.02635 0.10715 D59 2.11104 0.00163 0.00000 0.02334 0.02315 2.13419 D60 -2.13226 0.00212 0.00000 0.03013 0.02927 -2.10299 D61 -2.33926 0.00262 0.00000 0.08204 0.07834 -2.26092 D62 0.85203 0.00240 0.00000 0.06182 0.05934 0.91137 D63 0.05667 -0.00155 0.00000 -0.00577 -0.00638 0.05029 D64 -3.03522 -0.00178 0.00000 -0.02600 -0.02538 -3.06061 D65 2.79871 0.00099 0.00000 -0.01142 -0.01210 2.78660 D66 -0.29319 0.00076 0.00000 -0.03165 -0.03110 -0.32430 D67 -0.12851 -0.00166 0.00000 -0.01453 -0.01543 -0.14394 D68 2.47276 -0.00465 0.00000 -0.09428 -0.09480 2.37796 D69 -1.40221 -0.00245 0.00000 -0.10006 -0.09953 -1.50174 D70 -2.64814 0.00403 0.00000 0.08605 0.08686 -2.56128 D71 -0.04687 0.00103 0.00000 0.00630 0.00749 -0.03938 D72 2.36135 0.00324 0.00000 0.00052 0.00276 2.36411 D73 2.65170 0.00924 0.00000 0.10385 0.10372 2.75542 D74 0.98313 0.00098 0.00000 0.08696 0.08633 1.06946 D75 -2.69878 -0.00202 0.00000 0.00720 0.00696 -2.69183 D76 -0.29057 0.00018 0.00000 0.00142 0.00222 -0.28834 D77 -0.00022 0.00618 0.00000 0.10475 0.10319 0.10297 D78 2.08123 -0.00509 0.00000 -0.06670 -0.06583 2.01540 D79 -1.57180 -0.00141 0.00000 -0.06760 -0.06604 -1.63784 D80 -0.04191 0.00152 0.00000 0.00260 0.00242 -0.03949 D81 3.05425 0.00174 0.00000 0.02136 0.01995 3.07420 D82 0.01394 -0.00085 0.00000 0.00129 0.00209 0.01603 D83 -3.08446 -0.00231 0.00000 -0.01608 -0.01587 -3.10033 D84 2.35479 -0.00540 0.00000 -0.08530 -0.08456 2.27023 D85 0.02198 -0.00017 0.00000 -0.00500 -0.00620 0.01578 D86 -2.58312 -0.00008 0.00000 0.02820 0.02937 -2.55375 D87 -1.88521 -0.00547 0.00000 -0.08886 -0.09201 -1.97722 D88 -0.83426 -0.00374 0.00000 -0.06623 -0.06483 -0.89909 D89 3.11611 0.00149 0.00000 0.01407 0.01353 3.12965 D90 0.51101 0.00158 0.00000 0.04727 0.04911 0.56012 D91 1.20892 -0.00381 0.00000 -0.06979 -0.07227 1.13665 D92 1.59233 0.00060 0.00000 -0.00389 -0.00301 1.58932 D93 -2.69439 0.00415 0.00000 0.05862 0.06179 -2.63260 D94 -1.81452 -0.00521 0.00000 -0.11106 -0.11176 -1.92628 D95 -0.53700 -0.00001 0.00000 0.01846 0.01810 -0.51890 D96 -2.67925 -0.00081 0.00000 0.01354 0.01328 -2.66597 D97 1.53249 -0.00071 0.00000 0.01467 0.01455 1.54703 D98 1.52041 0.00175 0.00000 0.03455 0.03464 1.55505 D99 -0.62185 0.00095 0.00000 0.02963 0.02982 -0.59202 D100 -2.69330 0.00105 0.00000 0.03076 0.03109 -2.66220 D101 -2.68139 0.00105 0.00000 0.02528 0.02521 -2.65618 D102 1.45955 0.00025 0.00000 0.02036 0.02039 1.47994 D103 -0.61190 0.00035 0.00000 0.02149 0.02166 -0.59024 D104 0.45202 0.00083 0.00000 0.01295 0.01161 0.46363 D105 -1.63862 0.00072 0.00000 0.00614 0.00535 -1.63327 D106 2.54210 0.00092 0.00000 0.01214 0.01158 2.55369 Item Value Threshold Converged? Maximum Force 0.021183 0.000450 NO RMS Force 0.003520 0.000300 NO Maximum Displacement 0.216716 0.001800 NO RMS Displacement 0.045265 0.001200 NO Predicted change in Energy=-1.565623D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.923457 1.578499 -0.108280 2 6 0 -3.054411 0.899690 1.069927 3 6 0 -3.000056 -0.504290 1.074342 4 6 0 -3.022661 -1.163615 -0.114770 5 6 0 -0.992465 -0.438557 -0.800556 6 6 0 0.278271 -1.074986 -0.375944 7 8 0 1.109664 -0.063002 0.083564 8 6 0 0.479422 1.166406 -0.066763 9 6 0 -0.885017 0.917420 -0.655727 10 6 0 -3.352437 0.954211 -1.451204 11 6 0 -3.773642 -0.518051 -1.268581 12 1 0 -2.869887 2.650784 -0.083620 13 1 0 -3.000064 1.436422 1.996643 14 1 0 -2.811216 -1.031967 1.988328 15 1 0 -2.940019 -2.234563 -0.128961 16 1 0 -1.577461 -1.012683 -1.467165 17 8 0 0.615835 -2.216433 -0.417144 18 8 0 1.009186 2.192801 0.218534 19 1 0 -1.166391 1.712642 -1.298298 20 1 0 -2.501932 0.958417 -2.132749 21 1 0 -4.153462 1.536981 -1.886129 22 1 0 -3.604421 -1.053348 -2.195516 23 1 0 -4.828735 -0.592506 -1.031000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366054 0.000000 3 C 2.396346 1.405039 0.000000 4 C 2.743916 2.379441 1.359855 0.000000 5 C 2.876890 3.088889 2.747724 2.262236 0.000000 6 C 4.166976 4.134810 3.629938 3.312434 1.483275 7 O 4.358600 4.386252 4.250432 4.280981 2.311202 8 C 3.427992 3.721717 4.024936 4.206648 2.298001 9 C 2.211777 2.772086 3.080225 3.031973 1.367916 10 C 1.541818 2.539269 2.937648 2.525866 2.816489 11 C 2.542565 2.827702 2.467369 1.520528 2.821403 12 H 1.073905 2.105006 3.363378 3.817585 3.685478 13 H 2.111103 1.072305 2.148721 3.349442 3.920501 14 H 3.350060 2.152650 1.072135 2.117796 3.381992 15 H 3.813155 3.357672 2.108408 1.074226 2.733065 16 H 3.220636 3.503624 2.956602 1.985033 1.056507 17 O 5.198412 5.039077 4.269734 3.799804 2.427854 18 O 3.993727 4.348543 4.907212 5.256654 3.459652 19 H 2.126362 3.135920 3.729146 3.622062 2.214871 20 H 2.158856 3.250510 3.559926 2.974293 2.450462 21 H 2.162263 3.217502 3.776443 3.421936 3.882412 22 H 3.427373 3.844474 3.370265 2.163356 3.024268 23 H 3.032287 3.128701 2.790039 2.104174 3.846268 6 7 8 9 10 6 C 0.000000 7 O 1.387975 0.000000 8 C 2.271541 1.389694 0.000000 9 C 2.324048 2.342335 1.506840 0.000000 10 C 4.296029 4.827067 4.079809 2.592739 0.000000 11 C 4.186284 5.087440 4.729727 3.283340 1.542181 12 H 4.886483 4.819690 3.663541 2.696584 2.231928 13 H 4.762753 4.774726 4.054303 3.431887 3.499191 14 H 3.890574 4.465459 4.459209 3.808067 4.008516 15 H 3.429724 4.600084 4.823177 3.799409 3.476593 16 H 2.153690 3.244579 3.307616 2.205268 2.649428 17 O 1.191027 2.265356 3.403671 3.482888 5.183574 18 O 3.400893 2.262069 1.189760 2.445186 4.831758 19 H 3.272408 3.200450 2.126911 1.060399 2.318921 20 H 3.866603 4.358780 3.633184 2.190362 1.089899 21 H 5.361277 5.842956 4.991095 3.546897 1.081861 22 H 4.287961 5.328939 5.112404 3.694595 2.155874 23 H 5.171402 6.065247 5.674510 4.239530 2.179074 11 12 13 14 15 11 C 0.000000 12 H 3.501775 0.000000 13 H 3.883307 2.412284 0.000000 14 H 3.434797 4.225999 2.475616 0.000000 15 H 2.222628 4.886061 4.242396 2.438389 0.000000 16 H 2.259936 4.123780 4.474358 3.669190 2.267233 17 O 4.782986 5.995940 5.678418 4.351314 3.567558 18 O 5.695233 3.917685 4.450603 5.303468 5.942939 19 H 3.431419 2.292914 3.780911 4.586964 4.482581 20 H 2.131664 2.682989 4.186705 4.586999 3.795024 21 H 2.179172 2.477330 4.051711 4.838651 4.334125 22 H 1.083691 4.326690 4.913084 4.258425 2.471305 23 H 1.084071 3.905579 4.077647 3.657848 2.660316 16 17 18 19 20 16 H 0.000000 17 O 2.713319 0.000000 18 O 4.450556 4.472152 0.000000 19 H 2.761321 4.403452 2.695267 0.000000 20 H 2.276595 4.769008 4.402293 1.746091 0.000000 21 H 3.648576 6.244376 5.613612 3.049425 1.767232 22 H 2.154233 4.725033 6.136000 3.794693 2.294912 23 H 3.307201 5.714657 6.587913 4.335657 3.005533 21 22 23 21 H 0.000000 22 H 2.665891 0.000000 23 H 2.392061 1.751404 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 1.562467 -1.436450 0.078914 2 6 0 1.601649 -0.898412 1.333938 3 6 0 1.522659 0.494903 1.496929 4 6 0 1.614076 1.288539 0.396479 5 6 0 -0.352189 0.629210 -0.507290 6 6 0 -1.659613 1.199758 -0.100812 7 8 0 -2.502394 0.133291 0.179978 8 6 0 -1.842103 -1.064197 -0.067584 9 6 0 -0.445528 -0.735360 -0.528034 10 6 0 2.070273 -0.655838 -1.149898 11 6 0 2.452450 0.789013 -0.769544 12 1 0 1.526050 -2.504757 -0.024367 13 1 0 1.494163 -1.540008 2.186370 14 1 0 1.263317 0.910623 2.450550 15 1 0 1.513928 2.353010 0.500561 16 1 0 0.266423 1.282637 -1.060969 17 8 0 -2.013464 2.334981 -0.032965 18 8 0 -2.371967 -2.121814 0.059773 19 1 0 -0.107557 -1.447556 -1.237259 20 1 0 1.267973 -0.588603 -1.884523 21 1 0 2.908894 -1.176333 -1.592868 22 1 0 2.336953 1.427095 -1.637817 23 1 0 3.487618 0.845235 -0.452563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2695534 0.7081103 0.5580955 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 797.0033629438 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.44D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.000825 0.008643 -0.000604 Ang= -1.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.554273398 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0017 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 -0.023793303 -0.003083585 0.008230816 2 6 0.002261066 0.007335636 -0.002105798 3 6 -0.003553601 -0.005259234 -0.003141604 4 6 -0.026015210 -0.004902877 0.026100702 5 6 0.010857376 0.005935783 -0.022025046 6 6 -0.006540559 -0.002470948 0.014041862 7 8 -0.000837846 0.000497745 0.001825703 8 6 -0.006432324 0.000914201 0.014485091 9 6 0.037796454 -0.007283544 -0.015196962 10 6 0.006234734 -0.002555166 0.002689930 11 6 0.003773222 0.000182657 -0.002095929 12 1 0.003891016 -0.000104417 -0.000911415 13 1 0.002206670 -0.000187444 0.000029614 14 1 0.001847513 0.000565103 -0.000020200 15 1 0.004797158 0.000398607 -0.000944066 16 1 0.011934395 0.005954175 -0.014574084 17 8 0.000322461 -0.000042546 -0.000824790 18 8 0.000806239 0.000846051 -0.001913367 19 1 0.000280937 -0.003077465 -0.001528023 20 1 -0.016900506 0.007589748 -0.003583218 21 1 -0.001153174 -0.000538811 0.001115649 22 1 -0.001599117 -0.001309573 0.000455312 23 1 -0.000183602 0.000595904 -0.000110180 ------------------------------------------------------------------- Cartesian Forces: Max 0.037796454 RMS 0.009234394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015161289 RMS 0.002641892 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02253 0.00931 0.00958 0.01168 0.01324 Eigenvalues --- 0.01381 0.01667 0.01851 0.02026 0.02086 Eigenvalues --- 0.02646 0.02876 0.03132 0.03275 0.03466 Eigenvalues --- 0.03973 0.04057 0.04530 0.04719 0.05551 Eigenvalues --- 0.05602 0.05972 0.06159 0.06333 0.07290 Eigenvalues --- 0.07545 0.07854 0.08482 0.09514 0.09739 Eigenvalues --- 0.10033 0.11072 0.13780 0.14400 0.15566 Eigenvalues --- 0.15830 0.16649 0.19132 0.23591 0.24980 Eigenvalues --- 0.25031 0.25579 0.28886 0.30650 0.31184 Eigenvalues --- 0.33822 0.33980 0.35396 0.35553 0.35705 Eigenvalues --- 0.36421 0.36422 0.36839 0.36986 0.36987 Eigenvalues --- 0.37126 0.37654 0.37875 0.42492 0.42824 Eigenvalues --- 0.43785 1.11250 1.112661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D74 A56 D69 1 0.40201 0.36525 -0.22287 0.20646 0.19212 D94 D77 A24 D72 D75 1 0.18940 -0.16916 -0.15958 0.15789 -0.15603 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03456 -0.06579 0.00744 -0.02253 2 R2 -0.11400 0.40201 0.01308 0.00931 3 R3 0.00992 -0.02700 -0.01052 0.00958 4 R4 0.00117 0.00224 -0.01140 0.01168 5 R5 -0.03312 0.08059 -0.01448 0.01324 6 R6 -0.00036 0.00200 0.01505 0.01381 7 R7 0.03311 -0.05169 0.00002 0.01667 8 R8 -0.00037 0.00139 0.00091 0.01851 9 R9 -0.12415 0.36525 0.00330 0.02026 10 R10 0.00646 -0.00384 -0.00169 0.02086 11 R11 0.00118 0.00096 0.00015 0.02646 12 R12 0.20019 0.00443 0.00450 0.02876 13 R13 0.00232 0.01130 -0.00292 0.03132 14 R14 0.04446 -0.05488 0.00385 0.03275 15 R15 0.00720 -0.00067 0.00405 0.03466 16 R16 -0.00400 -0.00832 0.00193 0.03973 17 R17 0.00080 -0.00094 -0.00303 0.04057 18 R18 -0.00263 -0.00825 -0.00293 0.04530 19 R19 0.00544 0.01725 0.00106 0.04719 20 R20 0.00075 -0.00047 -0.00026 0.05551 21 R21 0.00275 0.01534 0.00197 0.05602 22 R22 0.32085 -0.03957 0.00829 0.05972 23 R23 0.00439 0.00806 -0.00586 0.06159 24 R24 0.00166 -0.01362 0.00428 0.06333 25 R25 -0.00037 -0.00537 -0.00119 0.07290 26 R26 0.00014 0.00234 -0.00226 0.07545 27 R27 -0.00140 0.00007 0.00951 0.07854 28 A1 0.01991 -0.02960 0.00206 0.08482 29 A2 -0.01760 0.02571 -0.00103 0.09514 30 A3 -0.01338 -0.00682 0.00119 0.09739 31 A4 0.08640 -0.06631 0.00727 0.10033 32 A5 -0.01020 -0.01709 0.00300 0.11072 33 A6 -0.00537 0.02565 0.00034 0.13780 34 A7 -0.00882 0.01281 -0.00124 0.14400 35 A8 -0.00116 -0.00494 -0.00003 0.15566 36 A9 0.00893 -0.00677 0.00001 0.15830 37 A10 -0.00948 0.00444 0.00123 0.16649 38 A11 0.00980 -0.00901 -0.00112 0.19132 39 A12 -0.00110 0.00175 -0.00059 0.23591 40 A13 0.03389 -0.02576 -0.00031 0.24980 41 A14 -0.02128 0.01242 0.00009 0.25031 42 A15 -0.01338 0.00895 0.00030 0.25579 43 A16 0.05160 -0.07218 0.00052 0.28886 44 A17 0.05775 -0.03846 -0.00074 0.30650 45 A18 -0.00138 -0.02439 -0.00101 0.31184 46 A19 -0.00795 0.02052 0.00036 0.33822 47 A20 0.04058 -0.01022 0.00077 0.33980 48 A21 -0.00386 0.00285 0.00010 0.35396 49 A22 -0.04975 0.02016 0.00000 0.35553 50 A23 -0.00826 -0.00079 0.00016 0.35705 51 A24 0.15533 -0.15958 0.00008 0.36421 52 A25 -0.00480 0.00629 0.00002 0.36422 53 A26 -0.00726 0.03744 -0.00004 0.36839 54 A27 -0.03420 0.02494 0.00020 0.36986 55 A28 0.00537 0.00284 0.00007 0.36987 56 A29 -0.00299 -0.01176 -0.00139 0.37126 57 A30 -0.00239 0.00939 -0.00353 0.37654 58 A31 0.00340 -0.01100 -0.00054 0.37875 59 A32 0.00875 0.00289 -0.00283 0.42492 60 A33 -0.00404 0.00991 0.00192 0.42824 61 A34 -0.00468 -0.01188 -0.00003 0.43785 62 A35 0.00561 -0.03092 0.00057 1.11250 63 A36 -0.06519 0.06942 0.00022 1.11266 64 A37 0.15528 -0.13845 0.000001000.00000 65 A38 -0.01256 0.00020 0.000001000.00000 66 A39 -0.05781 0.05089 0.000001000.00000 67 A40 0.03122 -0.02459 0.000001000.00000 68 A41 -0.00680 0.03565 0.000001000.00000 69 A42 0.08448 -0.00001 0.000001000.00000 70 A43 0.00052 0.01204 0.000001000.00000 71 A44 0.00065 -0.00354 0.000001000.00000 72 A45 0.00460 0.02458 0.000001000.00000 73 A46 -0.00549 -0.01317 0.000001000.00000 74 A47 -0.00551 0.01353 0.000001000.00000 75 A48 0.00195 -0.00008 0.000001000.00000 76 A49 0.00404 -0.02044 0.000001000.00000 77 A50 -0.00190 0.00854 0.000001000.00000 78 A51 -0.00108 0.00824 0.000001000.00000 79 A52 -0.00082 -0.02076 0.000001000.00000 80 A53 0.00019 0.01245 0.000001000.00000 81 A54 0.00291 -0.00233 0.000001000.00000 82 A55 0.00080 -0.00734 0.000001000.00000 83 A56 -0.17391 0.20646 0.000001000.00000 84 A57 -0.09616 0.10981 0.000001000.00000 85 D1 0.00035 -0.03829 0.000001000.00000 86 D2 -0.00417 -0.03327 0.000001000.00000 87 D3 0.11213 -0.13097 0.000001000.00000 88 D4 0.10761 -0.12595 0.000001000.00000 89 D5 0.00484 0.00453 0.000001000.00000 90 D6 0.00032 0.00955 0.000001000.00000 91 D7 -0.00910 0.02879 0.000001000.00000 92 D8 0.07835 -0.00478 0.000001000.00000 93 D9 -0.06218 0.08122 0.000001000.00000 94 D10 -0.00275 0.01157 0.000001000.00000 95 D11 0.08470 -0.02201 0.000001000.00000 96 D12 -0.05583 0.06399 0.000001000.00000 97 D13 -0.01906 0.00276 0.000001000.00000 98 D14 0.06839 -0.03081 0.000001000.00000 99 D15 -0.07214 0.05519 0.000001000.00000 100 D16 -0.15458 0.15581 0.000001000.00000 101 D17 -0.15105 0.12625 0.000001000.00000 102 D18 -0.15547 0.14413 0.000001000.00000 103 D19 -0.07860 0.08070 0.000001000.00000 104 D20 -0.07507 0.05114 0.000001000.00000 105 D21 -0.07950 0.06903 0.000001000.00000 106 D22 -0.04848 0.03076 0.000001000.00000 107 D23 -0.04495 0.00119 0.000001000.00000 108 D24 -0.04938 0.01908 0.000001000.00000 109 D25 0.02752 0.00293 0.000001000.00000 110 D26 0.02121 -0.01926 0.000001000.00000 111 D27 0.03330 -0.00234 0.000001000.00000 112 D28 0.02699 -0.02453 0.000001000.00000 113 D29 -0.02207 0.02679 0.000001000.00000 114 D30 -0.10293 0.08267 0.000001000.00000 115 D31 -0.00619 -0.01592 0.000001000.00000 116 D32 -0.03363 0.03548 0.000001000.00000 117 D33 -0.01664 0.05001 0.000001000.00000 118 D34 -0.09749 0.10589 0.000001000.00000 119 D35 -0.00076 0.00730 0.000001000.00000 120 D36 -0.02819 0.05870 0.000001000.00000 121 D37 -0.08128 0.04440 0.000001000.00000 122 D38 -0.00932 0.01323 0.000001000.00000 123 D39 0.01456 -0.00336 0.000001000.00000 124 D40 -0.08944 0.04762 0.000001000.00000 125 D41 -0.01749 0.01646 0.000001000.00000 126 D42 0.00639 -0.00014 0.000001000.00000 127 D43 -0.07887 0.05085 0.000001000.00000 128 D44 -0.00691 0.01968 0.000001000.00000 129 D45 0.01696 0.00309 0.000001000.00000 130 D46 0.04595 -0.04059 0.000001000.00000 131 D47 0.04412 -0.01299 0.000001000.00000 132 D48 0.04402 -0.02963 0.000001000.00000 133 D49 -0.02080 0.00777 0.000001000.00000 134 D50 -0.02262 0.03537 0.000001000.00000 135 D51 -0.02273 0.01873 0.000001000.00000 136 D52 -0.04949 0.05213 0.000001000.00000 137 D53 -0.05132 0.07973 0.000001000.00000 138 D54 -0.05142 0.06309 0.000001000.00000 139 D55 -0.03076 0.04517 0.000001000.00000 140 D56 -0.03258 0.07277 0.000001000.00000 141 D57 -0.03269 0.05613 0.000001000.00000 142 D58 0.02061 -0.00881 0.000001000.00000 143 D59 0.02621 -0.00798 0.000001000.00000 144 D60 0.01536 0.01329 0.000001000.00000 145 D61 0.06887 -0.05073 0.000001000.00000 146 D62 0.06929 -0.06873 0.000001000.00000 147 D63 -0.00297 -0.02303 0.000001000.00000 148 D64 -0.00255 -0.04104 0.000001000.00000 149 D65 -0.10382 0.11919 0.000001000.00000 150 D66 -0.10340 0.10119 0.000001000.00000 151 D67 0.01109 -0.01424 0.000001000.00000 152 D68 -0.08226 0.05260 0.000001000.00000 153 D69 -0.19590 0.19212 0.000001000.00000 154 D70 0.09495 -0.04848 0.000001000.00000 155 D71 0.00160 0.01837 0.000001000.00000 156 D72 -0.11204 0.15789 0.000001000.00000 157 D73 0.10887 0.00523 0.000001000.00000 158 D74 0.20634 -0.22287 0.000001000.00000 159 D75 0.11300 -0.15603 0.000001000.00000 160 D76 -0.00065 -0.01651 0.000001000.00000 161 D77 0.22026 -0.16916 0.000001000.00000 162 D78 -0.01573 -0.03150 0.000001000.00000 163 D79 -0.13228 0.14392 0.000001000.00000 164 D80 0.00310 0.01869 0.000001000.00000 165 D81 0.00269 0.03461 0.000001000.00000 166 D82 -0.00262 -0.00740 0.000001000.00000 167 D83 -0.00360 -0.04201 0.000001000.00000 168 D84 -0.08228 0.01708 0.000001000.00000 169 D85 0.00058 -0.00724 0.000001000.00000 170 D86 0.11193 -0.12600 0.000001000.00000 171 D87 -0.18065 0.06749 0.000001000.00000 172 D88 -0.08117 0.05556 0.000001000.00000 173 D89 0.00169 0.03124 0.000001000.00000 174 D90 0.11305 -0.08752 0.000001000.00000 175 D91 -0.17954 0.10597 0.000001000.00000 176 D92 -0.03752 0.02300 0.000001000.00000 177 D93 0.11470 -0.04489 0.000001000.00000 178 D94 -0.26735 0.18940 0.000001000.00000 179 D95 0.07609 -0.07599 0.000001000.00000 180 D96 0.07857 -0.10060 0.000001000.00000 181 D97 0.07572 -0.09796 0.000001000.00000 182 D98 0.07866 -0.04005 0.000001000.00000 183 D99 0.08115 -0.06466 0.000001000.00000 184 D100 0.07829 -0.06201 0.000001000.00000 185 D101 0.08129 -0.05658 0.000001000.00000 186 D102 0.08378 -0.08119 0.000001000.00000 187 D103 0.08092 -0.07855 0.000001000.00000 188 D104 0.02040 0.00645 0.000001000.00000 189 D105 0.02026 -0.01068 0.000001000.00000 190 D106 0.01886 -0.00709 0.000001000.00000 RFO step: Lambda0=2.232387040D-03 Lambda=-2.67003454D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.04408010 RMS(Int)= 0.00357264 Iteration 2 RMS(Cart)= 0.00240269 RMS(Int)= 0.00154508 Iteration 3 RMS(Cart)= 0.00003517 RMS(Int)= 0.00154483 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00154483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58147 -0.00363 0.00000 0.00033 0.00111 2.58258 R2 4.17965 0.01355 0.00000 0.02014 0.01825 4.19791 R3 2.91361 -0.00103 0.00000 -0.00319 -0.00115 2.91246 R4 2.02939 0.00007 0.00000 -0.00001 -0.00001 2.02938 R5 2.65514 0.00323 0.00000 0.00008 0.00052 2.65566 R6 2.02636 0.00004 0.00000 0.00011 0.00011 2.02647 R7 2.56975 -0.00388 0.00000 0.00003 -0.00043 2.56933 R8 2.02604 0.00003 0.00000 0.00017 0.00017 2.02621 R9 4.27501 0.01169 0.00000 0.02221 0.02044 4.29544 R10 2.87338 0.00012 0.00000 -0.00121 -0.00203 2.87136 R11 2.02999 -0.00002 0.00000 -0.00031 -0.00031 2.02969 R12 3.75117 0.01516 0.00000 0.17712 0.17826 3.92942 R13 2.80298 -0.00075 0.00000 -0.00575 -0.00493 2.79805 R14 2.58499 -0.00299 0.00000 0.00188 0.00801 2.59300 R15 1.99651 0.00044 0.00000 0.00342 0.00378 2.00029 R16 2.62289 0.00058 0.00000 0.00254 -0.00123 2.62166 R17 2.25072 0.00016 0.00000 0.00033 0.00033 2.25104 R18 2.62614 0.00006 0.00000 -0.00140 -0.00452 2.62162 R19 2.84752 -0.00001 0.00000 -0.00215 -0.00039 2.84713 R20 2.24832 0.00063 0.00000 0.00092 0.00092 2.24924 R21 2.00386 -0.00146 0.00000 0.00237 0.00237 2.00623 R22 4.13918 0.01208 0.00000 0.13058 0.13012 4.26930 R23 2.91430 0.00006 0.00000 0.00318 0.00152 2.91582 R24 2.05961 0.00029 0.00000 -0.00106 0.00206 2.06167 R25 2.04442 0.00012 0.00000 0.00061 0.00061 2.04503 R26 2.04788 0.00001 0.00000 -0.00050 -0.00050 2.04738 R27 2.04860 0.00011 0.00000 0.00043 0.00043 2.04903 A1 1.72471 -0.00099 0.00000 -0.00913 -0.00875 1.71596 A2 2.12158 0.00025 0.00000 0.00182 0.00142 2.12300 A3 2.07275 -0.00085 0.00000 -0.00522 -0.00568 2.06707 A4 1.49053 0.00074 0.00000 0.02052 0.02014 1.51067 A5 1.83190 -0.00140 0.00000 -0.01778 -0.01827 1.81363 A6 2.02436 0.00132 0.00000 0.00654 0.00746 2.03182 A7 2.08925 0.00069 0.00000 -0.00035 0.00019 2.08944 A8 2.08496 -0.00038 0.00000 -0.00080 -0.00113 2.08383 A9 2.08919 -0.00039 0.00000 -0.00089 -0.00113 2.08807 A10 2.07270 -0.00049 0.00000 -0.00191 -0.00284 2.06986 A11 2.09589 -0.00016 0.00000 -0.00238 -0.00194 2.09395 A12 2.10569 0.00053 0.00000 0.00214 0.00255 2.10824 A13 1.66571 0.00015 0.00000 0.00488 0.00607 1.67178 A14 2.05545 0.00021 0.00000 -0.00009 0.00051 2.05596 A15 2.08707 0.00036 0.00000 0.00111 0.00152 2.08859 A16 2.14931 -0.00122 0.00000 0.00245 0.00226 2.15157 A17 1.64800 -0.00007 0.00000 0.00354 0.00238 1.65038 A18 1.81984 -0.00162 0.00000 -0.01980 -0.01992 1.79992 A19 2.03895 0.00018 0.00000 0.00448 0.00343 2.04239 A20 1.37995 0.00012 0.00000 -0.00597 -0.00626 1.37369 A21 1.58159 -0.00036 0.00000 -0.00677 -0.00673 1.57485 A22 2.14663 -0.00519 0.00000 -0.08326 -0.08616 2.06047 A23 1.93489 -0.00011 0.00000 -0.00506 -0.00565 1.92924 A24 1.07036 0.00242 0.00000 0.07891 0.08015 1.15051 A25 1.90469 0.00162 0.00000 0.00637 0.00526 1.90995 A26 2.00625 -0.00043 0.00000 0.01094 0.01360 2.01985 A27 2.27703 0.00001 0.00000 -0.01116 -0.01265 2.26438 A28 1.87036 -0.00100 0.00000 -0.00600 -0.00347 1.86688 A29 2.27066 0.00040 0.00000 0.00511 0.00383 2.27449 A30 2.14176 0.00058 0.00000 0.00055 -0.00085 2.14091 A31 1.91511 -0.00015 0.00000 0.00495 0.00355 1.91866 A32 1.88258 -0.00012 0.00000 -0.00154 0.00254 1.88511 A33 2.13568 0.00052 0.00000 0.00076 -0.00129 2.13439 A34 2.26460 -0.00038 0.00000 0.00099 -0.00105 2.26354 A35 1.82358 -0.00130 0.00000 -0.00296 -0.00400 1.81957 A36 2.33008 -0.00127 0.00000 -0.05496 -0.05222 2.27786 A37 1.24643 0.00144 0.00000 0.05144 0.05298 1.29941 A38 1.85074 -0.00026 0.00000 -0.00255 -0.00691 1.84383 A39 2.28946 -0.00159 0.00000 -0.03621 -0.03781 2.25166 A40 1.45974 -0.00092 0.00000 -0.00704 -0.00941 1.45034 A41 1.93179 0.00259 0.00000 0.03623 0.04071 1.97250 A42 2.76225 0.00605 0.00000 0.08928 0.08849 2.85074 A43 0.90392 0.00090 0.00000 0.00448 0.00853 0.91245 A44 1.93842 -0.00031 0.00000 -0.00114 -0.00204 1.93638 A45 1.90285 0.00161 0.00000 0.01510 0.01573 1.91858 A46 1.91564 -0.00052 0.00000 -0.00448 -0.00410 1.91154 A47 1.86593 -0.00016 0.00000 0.00388 0.00419 1.87012 A48 1.93867 -0.00011 0.00000 -0.00481 -0.00525 1.93342 A49 1.90108 -0.00047 0.00000 -0.00805 -0.00813 1.89295 A50 1.93937 0.00037 0.00000 0.00178 0.00286 1.94222 A51 1.94144 0.00021 0.00000 0.00225 0.00186 1.94330 A52 1.86005 -0.00049 0.00000 -0.00166 -0.00192 1.85812 A53 1.90458 0.00023 0.00000 0.00442 0.00375 1.90834 A54 1.93622 -0.00006 0.00000 -0.00396 -0.00395 1.93227 A55 1.88127 -0.00029 0.00000 -0.00320 -0.00301 1.87826 A56 1.58537 -0.00110 0.00000 -0.07767 -0.07764 1.50773 A57 1.72572 0.00062 0.00000 -0.03073 -0.03203 1.69369 D1 -1.07343 -0.00146 0.00000 -0.01442 -0.01461 -1.08804 D2 1.85519 -0.00191 0.00000 -0.02535 -0.02544 1.82975 D3 0.49742 -0.00115 0.00000 0.00455 0.00407 0.50150 D4 -2.85714 -0.00161 0.00000 -0.00639 -0.00676 -2.86390 D5 -3.03743 0.00122 0.00000 0.01513 0.01513 -3.02229 D6 -0.10881 0.00077 0.00000 0.00419 0.00430 -0.10450 D7 1.08453 0.00183 0.00000 0.02543 0.02601 1.11053 D8 -1.17893 0.00561 0.00000 0.09599 0.09625 -1.08269 D9 -2.94560 0.00053 0.00000 -0.00910 -0.00844 -2.95404 D10 -1.03177 0.00148 0.00000 0.02087 0.02196 -1.00981 D11 2.98795 0.00526 0.00000 0.09143 0.09220 3.08015 D12 1.22129 0.00017 0.00000 -0.01367 -0.01249 1.20880 D13 -3.05096 -0.00002 0.00000 0.00950 0.01004 -3.04092 D14 0.96877 0.00376 0.00000 0.08006 0.08028 1.04904 D15 -0.79790 -0.00133 0.00000 -0.02504 -0.02441 -0.82231 D16 -0.10512 0.00086 0.00000 -0.01614 -0.01532 -0.12044 D17 -2.15673 0.00025 0.00000 -0.02950 -0.02903 -2.18576 D18 2.04544 0.00016 0.00000 -0.02615 -0.02616 2.01928 D19 1.59714 0.00015 0.00000 -0.01436 -0.01327 1.58387 D20 -0.45446 -0.00046 0.00000 -0.02771 -0.02698 -0.48145 D21 -2.53548 -0.00056 0.00000 -0.02437 -0.02411 -2.55959 D22 -2.86370 -0.00100 0.00000 -0.02397 -0.02342 -2.88711 D23 1.36788 -0.00161 0.00000 -0.03732 -0.03713 1.33075 D24 -0.71314 -0.00171 0.00000 -0.03398 -0.03425 -0.74739 D25 -0.17316 0.00056 0.00000 0.01063 0.01030 -0.16286 D26 2.82638 -0.00036 0.00000 -0.00623 -0.00611 2.82026 D27 -3.10126 0.00101 0.00000 0.02158 0.02116 -3.08010 D28 -0.10173 0.00009 0.00000 0.00472 0.00475 -0.09698 D29 1.18044 0.00032 0.00000 -0.00511 -0.00510 1.17533 D30 -0.52848 0.00029 0.00000 -0.01180 -0.01123 -0.53971 D31 3.09681 -0.00140 0.00000 -0.02522 -0.02447 3.07234 D32 1.13025 -0.00013 0.00000 -0.01837 -0.01788 1.11237 D33 -1.81828 0.00131 0.00000 0.01223 0.01183 -1.80644 D34 2.75599 0.00128 0.00000 0.00554 0.00571 2.76170 D35 0.09810 -0.00042 0.00000 -0.00788 -0.00754 0.09056 D36 -1.86846 0.00086 0.00000 -0.00103 -0.00095 -1.86941 D37 1.44092 -0.00182 0.00000 -0.06734 -0.06203 1.37889 D38 -0.85811 0.00135 0.00000 0.01921 0.01990 -0.83822 D39 -3.05153 0.00110 0.00000 0.02390 0.02338 -3.02815 D40 -2.77449 -0.00160 0.00000 -0.06622 -0.06028 -2.83476 D41 1.20966 0.00157 0.00000 0.02033 0.02165 1.23131 D42 -0.98375 0.00132 0.00000 0.02502 0.02513 -0.95862 D43 -0.69541 -0.00181 0.00000 -0.06486 -0.06039 -0.75580 D44 -2.99445 0.00136 0.00000 0.02168 0.02154 -2.97291 D45 1.09532 0.00111 0.00000 0.02637 0.02502 1.12034 D46 0.87085 -0.00044 0.00000 -0.00039 0.00018 0.87102 D47 2.99657 0.00026 0.00000 0.00807 0.00830 3.00487 D48 -1.24050 -0.00027 0.00000 0.00446 0.00455 -1.23595 D49 -0.84865 -0.00060 0.00000 -0.00787 -0.00813 -0.85679 D50 1.27708 0.00010 0.00000 0.00059 -0.00001 1.27706 D51 -2.96000 -0.00043 0.00000 -0.00302 -0.00376 -2.96376 D52 -2.74111 0.00126 0.00000 0.01177 0.01256 -2.72854 D53 -0.61538 0.00196 0.00000 0.02023 0.02068 -0.59470 D54 1.43073 0.00143 0.00000 0.01662 0.01694 1.44767 D55 -1.25579 0.00087 0.00000 -0.00017 0.00069 -1.25510 D56 0.86994 0.00157 0.00000 0.00828 0.00881 0.87875 D57 2.91605 0.00104 0.00000 0.00467 0.00506 2.92112 D58 0.10715 0.00123 0.00000 0.02858 0.02797 0.13512 D59 2.13419 0.00142 0.00000 0.02496 0.02485 2.15904 D60 -2.10299 0.00166 0.00000 0.03149 0.03042 -2.07257 D61 -2.26092 0.00195 0.00000 0.06522 0.05995 -2.20097 D62 0.91137 0.00254 0.00000 0.07817 0.07488 0.98625 D63 0.05029 -0.00180 0.00000 -0.02377 -0.02494 0.02535 D64 -3.06061 -0.00121 0.00000 -0.01081 -0.01001 -3.07062 D65 2.78660 0.00061 0.00000 -0.01475 -0.01588 2.77072 D66 -0.32430 0.00120 0.00000 -0.00179 -0.00095 -0.32524 D67 -0.14394 -0.00171 0.00000 -0.02306 -0.02423 -0.16817 D68 2.37796 -0.00476 0.00000 -0.10153 -0.10093 2.27702 D69 -1.50174 -0.00243 0.00000 -0.08632 -0.08650 -1.58824 D70 -2.56128 0.00427 0.00000 0.09499 0.09513 -2.46615 D71 -0.03938 0.00122 0.00000 0.01652 0.01842 -0.02095 D72 2.36411 0.00355 0.00000 0.03173 0.03286 2.39697 D73 2.75542 0.00750 0.00000 0.11338 0.11242 2.86784 D74 1.06946 0.00139 0.00000 0.07602 0.07514 1.14460 D75 -2.69183 -0.00166 0.00000 -0.00245 -0.00157 -2.69339 D76 -0.28834 0.00067 0.00000 0.01276 0.01287 -0.27547 D77 0.10297 0.00462 0.00000 0.09441 0.09243 0.19540 D78 2.01540 -0.00528 0.00000 -0.08134 -0.08008 1.93532 D79 -1.63784 -0.00181 0.00000 -0.06295 -0.06147 -1.69931 D80 -0.03949 0.00166 0.00000 0.02082 0.02081 -0.01868 D81 3.07420 0.00112 0.00000 0.00916 0.00740 3.08159 D82 0.01603 -0.00088 0.00000 -0.01086 -0.00984 0.00618 D83 -3.10033 -0.00201 0.00000 -0.01879 -0.01884 -3.11917 D84 2.27023 -0.00445 0.00000 -0.07616 -0.07637 2.19386 D85 0.01578 -0.00028 0.00000 -0.00426 -0.00603 0.00975 D86 -2.55375 -0.00041 0.00000 0.01417 0.01509 -2.53866 D87 -1.97722 -0.00543 0.00000 -0.10410 -0.10778 -2.08500 D88 -0.89909 -0.00319 0.00000 -0.06746 -0.06648 -0.96557 D89 3.12965 0.00098 0.00000 0.00445 0.00386 3.13351 D90 0.56012 0.00086 0.00000 0.02288 0.02498 0.58510 D91 1.13665 -0.00416 0.00000 -0.09539 -0.09789 1.03875 D92 1.58932 0.00046 0.00000 -0.00247 -0.00137 1.58795 D93 -2.63260 0.00445 0.00000 0.07868 0.08193 -2.55066 D94 -1.92628 -0.00357 0.00000 -0.09119 -0.08926 -2.01554 D95 -0.51890 -0.00004 0.00000 0.01347 0.01295 -0.50595 D96 -2.66597 -0.00071 0.00000 0.00642 0.00608 -2.65989 D97 1.54703 -0.00046 0.00000 0.00998 0.00982 1.55685 D98 1.55505 0.00164 0.00000 0.03345 0.03343 1.58848 D99 -0.59202 0.00097 0.00000 0.02639 0.02657 -0.56545 D100 -2.66220 0.00122 0.00000 0.02995 0.03031 -2.63190 D101 -2.65618 0.00092 0.00000 0.02339 0.02323 -2.63295 D102 1.47994 0.00025 0.00000 0.01634 0.01637 1.49630 D103 -0.59024 0.00050 0.00000 0.01990 0.02011 -0.57014 D104 0.46363 0.00071 0.00000 0.01342 0.01205 0.47569 D105 -1.63327 0.00028 0.00000 0.00422 0.00318 -1.63009 D106 2.55369 0.00076 0.00000 0.01216 0.01150 2.56518 Item Value Threshold Converged? Maximum Force 0.015161 0.000450 NO RMS Force 0.002642 0.000300 NO Maximum Displacement 0.214539 0.001800 NO RMS Displacement 0.044869 0.001200 NO Predicted change in Energy=-1.354518D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.918785 1.579507 -0.125387 2 6 0 -3.015454 0.903781 1.058574 3 6 0 -2.957541 -0.500322 1.066044 4 6 0 -2.999402 -1.159657 -0.122281 5 6 0 -0.980271 -0.424485 -0.863488 6 6 0 0.236802 -1.083484 -0.337353 7 8 0 1.050759 -0.082498 0.172716 8 6 0 0.451701 1.154887 -0.013345 9 6 0 -0.871985 0.933341 -0.697978 10 6 0 -3.387323 0.954102 -1.453792 11 6 0 -3.783676 -0.524196 -1.257996 12 1 0 -2.853286 2.651078 -0.098700 13 1 0 -2.926655 1.443102 1.981183 14 1 0 -2.736495 -1.022528 1.976049 15 1 0 -2.892026 -2.228169 -0.141467 16 1 0 -1.528525 -0.977178 -1.580694 17 8 0 0.559502 -2.230062 -0.350875 18 8 0 0.972603 2.170648 0.323662 19 1 0 -1.124598 1.711308 -1.374781 20 1 0 -2.575065 0.975678 -2.181822 21 1 0 -4.217267 1.524907 -1.849386 22 1 0 -3.636769 -1.061182 -2.187443 23 1 0 -4.831601 -0.608310 -0.992510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366643 0.000000 3 C 2.397227 1.405316 0.000000 4 C 2.740352 2.377488 1.359629 0.000000 5 C 2.884201 3.098480 2.763773 2.273050 0.000000 6 C 4.134511 4.058941 3.537432 3.244237 1.480664 7 O 4.313746 4.276865 4.127842 4.201321 2.305593 8 C 3.398975 3.637751 3.940524 4.156813 2.295148 9 C 2.221437 2.771427 3.084916 3.039403 1.372155 10 C 1.541207 2.540236 2.941026 2.528119 2.835994 11 C 2.540946 2.827680 2.466623 1.519456 2.832783 12 H 1.073902 2.102054 3.361371 3.813608 3.681327 13 H 2.110996 1.072363 2.148332 3.347269 3.920262 14 H 3.349604 2.151800 1.072226 2.119177 3.391895 15 H 3.807804 3.356254 2.108988 1.074064 2.725692 16 H 3.253826 3.565767 3.045439 2.079362 1.058506 17 O 5.163540 4.958611 4.167643 3.723415 2.427711 18 O 3.961565 4.248488 4.809495 5.202559 3.457999 19 H 2.190311 3.185695 3.769431 3.650491 2.200877 20 H 2.170640 3.270975 3.587966 2.996903 2.498365 21 H 2.158984 3.207240 3.766722 3.416574 3.905159 22 H 3.426488 3.844962 3.370622 2.163522 3.035658 23 H 3.032707 3.129177 2.785930 2.101960 3.857872 6 7 8 9 10 6 C 0.000000 7 O 1.387324 0.000000 8 C 2.271886 1.387304 0.000000 9 C 2.329601 2.342431 1.506636 0.000000 10 C 4.304936 4.839074 4.105278 2.626520 0.000000 11 C 4.162287 5.061007 4.723018 3.303933 1.542983 12 H 4.853097 4.773643 3.628886 2.689852 2.236335 13 H 4.665481 4.627941 3.933765 3.414591 3.500056 14 H 3.767763 4.298716 4.343204 3.801610 4.011789 15 H 3.337400 4.499796 4.758360 3.792810 3.477695 16 H 2.161846 3.244627 3.305084 2.204612 2.683482 17 O 1.191201 2.264401 3.403444 3.489521 5.189678 18 O 3.401135 2.259549 1.190245 2.444828 4.862950 19 H 3.277275 3.216312 2.155883 1.061653 2.387368 20 H 3.943198 4.450864 3.727697 2.259218 1.090989 21 H 5.378539 5.867261 5.030629 3.587005 1.082183 22 H 4.292771 5.338641 5.133542 3.720303 2.159129 23 H 5.132615 6.019667 5.655166 4.259342 2.177120 11 12 13 14 15 11 C 0.000000 12 H 3.505988 0.000000 13 H 3.885489 2.406347 0.000000 14 H 3.435690 4.220616 2.472957 0.000000 15 H 2.223780 4.879588 4.240881 2.441646 0.000000 16 H 2.322721 4.137093 4.527637 3.756550 2.344245 17 O 4.753529 5.961228 5.575296 4.211450 3.457875 18 O 5.690871 3.878999 4.298944 5.165671 5.873780 19 H 3.475890 2.345189 3.818618 4.615206 4.490472 20 H 2.136309 2.687707 4.203893 4.615926 3.811580 21 H 2.176366 2.488696 4.042974 4.828671 4.331147 22 H 1.083424 4.331000 4.914585 4.259888 2.470326 23 H 1.084299 3.916150 4.084111 3.656964 2.666490 16 17 18 19 20 16 H 0.000000 17 O 2.728008 0.000000 18 O 4.448710 4.471231 0.000000 19 H 2.726447 4.406697 2.737509 0.000000 20 H 2.295702 4.843000 4.504593 1.815577 0.000000 21 H 3.682657 6.258023 5.663380 3.134421 1.763234 22 H 2.195425 4.727362 6.164145 3.828593 2.296964 23 H 3.375253 5.666195 6.568386 4.389604 3.002571 21 22 23 21 H 0.000000 22 H 2.671913 0.000000 23 H 2.379550 1.749452 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 1.548708 -1.436440 0.083833 2 6 0 1.516004 -0.907446 1.343519 3 6 0 1.427731 0.484903 1.512294 4 6 0 1.570254 1.283026 0.420837 5 6 0 -0.351605 0.623307 -0.597979 6 6 0 -1.627621 1.202441 -0.119698 7 8 0 -2.465572 0.139552 0.184888 8 6 0 -1.825095 -1.060613 -0.087153 9 6 0 -0.446428 -0.745540 -0.606726 10 6 0 2.130081 -0.651043 -1.108005 11 6 0 2.474047 0.796596 -0.699560 12 1 0 1.503786 -2.503991 -0.023786 13 1 0 1.349913 -1.554857 2.182109 14 1 0 1.108639 0.891489 2.451728 15 1 0 1.442491 2.344986 0.518461 16 1 0 0.251535 1.263622 -1.186754 17 8 0 -1.971861 2.339158 -0.028410 18 8 0 -2.354381 -2.114512 0.073577 19 1 0 -0.113026 -1.433816 -1.343086 20 1 0 1.392682 -0.592467 -1.909919 21 1 0 3.006367 -1.162059 -1.484975 22 1 0 2.406303 1.440263 -1.568416 23 1 0 3.489355 0.858098 -0.323964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2664831 0.7202242 0.5664429 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 798.3645657426 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.53D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.001352 0.008703 0.000742 Ang= -1.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.567645319 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017190635 -0.002212969 0.006596078 2 6 0.002160741 0.004895933 -0.001349933 3 6 -0.002406142 -0.002378944 -0.002310654 4 6 -0.018026133 -0.005316763 0.020659304 5 6 0.005498752 0.007141132 -0.017549409 6 6 -0.005728670 -0.002459339 0.008212825 7 8 -0.000894826 -0.000042878 0.003611055 8 6 -0.008495042 0.005885581 0.012523150 9 6 0.031981116 -0.014945245 -0.015654203 10 6 0.006644291 -0.002026921 0.002102786 11 6 0.003086798 -0.000112987 -0.002163363 12 1 0.002986326 -0.000123552 -0.001836829 13 1 0.001622958 -0.000104916 -0.000064604 14 1 0.001384985 0.000382403 -0.000099780 15 1 0.003824610 0.000391168 -0.000953805 16 1 0.009193900 0.004975153 -0.011274465 17 8 -0.000141179 -0.000137988 0.000300639 18 8 0.001159928 0.000500416 -0.001987014 19 1 -0.000442367 -0.001154702 -0.000093150 20 1 -0.013891820 0.007683495 -0.000113387 21 1 -0.001007748 -0.000424519 0.001131908 22 1 -0.001043390 -0.001181301 0.000558067 23 1 -0.000276452 0.000767743 -0.000245216 ------------------------------------------------------------------- Cartesian Forces: Max 0.031981116 RMS 0.007648678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010998018 RMS 0.001967133 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 --- -0.02116 0.00778 0.01030 0.01063 0.01332 Eigenvalues --- 0.01511 0.01722 0.01852 0.02023 0.02160 Eigenvalues --- 0.02443 0.02873 0.03175 0.03295 0.03555 Eigenvalues --- 0.03959 0.04058 0.04502 0.04749 0.05582 Eigenvalues --- 0.05656 0.06020 0.06191 0.06348 0.07236 Eigenvalues --- 0.07579 0.07923 0.08447 0.09517 0.09635 Eigenvalues --- 0.10017 0.11100 0.13640 0.14192 0.15512 Eigenvalues --- 0.15791 0.16550 0.18896 0.23638 0.24985 Eigenvalues --- 0.25016 0.25593 0.28911 0.30637 0.31179 Eigenvalues --- 0.33787 0.34137 0.35396 0.35553 0.35705 Eigenvalues --- 0.36421 0.36422 0.36895 0.36986 0.36987 Eigenvalues --- 0.37106 0.37594 0.38164 0.42493 0.42824 Eigenvalues --- 0.43788 1.11250 1.112661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D74 A56 D69 1 0.40813 0.37454 -0.21812 0.20001 0.18277 D94 D75 D77 A24 D16 1 0.18126 -0.16563 -0.16508 -0.16063 0.15755 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03837 -0.06535 0.00545 -0.02116 2 R2 -0.13337 0.40813 -0.01621 0.00778 3 R3 0.01471 -0.02979 -0.00786 0.01030 4 R4 0.00129 0.00231 0.00008 0.01063 5 R5 -0.03263 0.08114 0.00094 0.01332 6 R6 -0.00038 0.00204 -0.01234 0.01511 7 R7 0.03485 -0.05103 0.00694 0.01722 8 R8 -0.00038 0.00143 0.00181 0.01852 9 R9 -0.14465 0.37454 -0.00439 0.02023 10 R10 0.00465 -0.00420 -0.00239 0.02160 11 R11 0.00128 0.00093 -0.00204 0.02443 12 R12 0.18738 0.01091 0.00137 0.02873 13 R13 0.00424 0.01143 -0.00434 0.03175 14 R14 0.05822 -0.05426 -0.00002 0.03295 15 R15 0.00733 -0.00092 0.00326 0.03555 16 R16 -0.01123 -0.00744 -0.00046 0.03959 17 R17 0.00064 -0.00095 0.00261 0.04058 18 R18 -0.00794 -0.00826 -0.00224 0.04502 19 R19 0.00931 0.01722 0.00097 0.04749 20 R20 0.00065 -0.00048 -0.00032 0.05582 21 R21 0.00335 0.01625 -0.00003 0.05656 22 R22 0.30616 -0.02922 0.00466 0.06020 23 R23 0.00184 0.00783 -0.00236 0.06191 24 R24 0.00765 -0.01716 0.00246 0.06348 25 R25 -0.00035 -0.00555 -0.00084 0.07236 26 R26 0.00014 0.00239 -0.00100 0.07579 27 R27 -0.00135 -0.00004 0.00485 0.07923 28 A1 0.02158 -0.03219 0.00105 0.08447 29 A2 -0.01997 0.02670 -0.00083 0.09517 30 A3 -0.01352 -0.00795 0.00085 0.09635 31 A4 0.08375 -0.06461 0.00393 0.10017 32 A5 -0.00892 -0.01954 0.00128 0.11100 33 A6 -0.00233 0.02591 0.00065 0.13640 34 A7 -0.00796 0.01267 0.00122 0.14192 35 A8 -0.00115 -0.00468 0.00017 0.15512 36 A9 0.00903 -0.00723 0.00005 0.15791 37 A10 -0.01098 0.00475 0.00075 0.16550 38 A11 0.01087 -0.00998 -0.00173 0.18896 39 A12 -0.00015 0.00144 -0.00053 0.23638 40 A13 0.03719 -0.02887 0.00001 0.24985 41 A14 -0.01978 0.01181 -0.00001 0.25016 42 A15 -0.01279 0.00736 0.00036 0.25593 43 A16 0.05033 -0.06801 0.00004 0.28911 44 A17 0.05275 -0.03391 -0.00100 0.30637 45 A18 0.00060 -0.02620 -0.00177 0.31179 46 A19 -0.00906 0.02188 0.00030 0.33787 47 A20 0.03984 -0.01141 0.00108 0.34137 48 A21 -0.00215 -0.00004 0.00013 0.35396 49 A22 -0.05484 0.01865 -0.00002 0.35553 50 A23 -0.00749 -0.00255 0.00013 0.35705 51 A24 0.15779 -0.16063 0.00003 0.36421 52 A25 -0.00536 0.00506 0.00003 0.36422 53 A26 -0.00177 0.03805 -0.00036 0.36895 54 A27 -0.03824 0.02634 0.00008 0.36986 55 A28 0.00908 0.00237 0.00002 0.36987 56 A29 -0.00492 -0.01176 -0.00004 0.37106 57 A30 -0.00431 0.00937 -0.00267 0.37594 58 A31 0.00180 -0.00958 -0.00019 0.38164 59 A32 0.01699 0.00090 -0.00215 0.42493 60 A33 -0.00800 0.01109 0.00103 0.42824 61 A34 -0.00891 -0.01146 -0.00042 0.43788 62 A35 0.00489 -0.02942 0.00033 1.11250 63 A36 -0.05790 0.05733 0.00012 1.11266 64 A37 0.15527 -0.13678 0.000001000.00000 65 A38 -0.02230 0.00201 0.000001000.00000 66 A39 -0.06026 0.05381 0.000001000.00000 67 A40 0.02850 -0.02141 0.000001000.00000 68 A41 0.00251 0.03503 0.000001000.00000 69 A42 0.07500 0.01108 0.000001000.00000 70 A43 0.01589 0.00159 0.000001000.00000 71 A44 0.00023 -0.00215 0.000001000.00000 72 A45 0.00516 0.02281 0.000001000.00000 73 A46 -0.00535 -0.01309 0.000001000.00000 74 A47 -0.00345 0.01497 0.000001000.00000 75 A48 0.00003 0.00009 0.000001000.00000 76 A49 0.00364 -0.02217 0.000001000.00000 77 A50 -0.00020 0.00827 0.000001000.00000 78 A51 -0.00242 0.01016 0.000001000.00000 79 A52 -0.00029 -0.02245 0.000001000.00000 80 A53 -0.00050 0.01340 0.000001000.00000 81 A54 0.00242 -0.00275 0.000001000.00000 82 A55 0.00110 -0.00812 0.000001000.00000 83 A56 -0.17170 0.20001 0.000001000.00000 84 A57 -0.10068 0.10882 0.000001000.00000 85 D1 0.00142 -0.04110 0.000001000.00000 86 D2 0.00214 -0.03823 0.000001000.00000 87 D3 0.11088 -0.13338 0.000001000.00000 88 D4 0.11160 -0.13051 0.000001000.00000 89 D5 0.00326 0.00554 0.000001000.00000 90 D6 0.00398 0.00841 0.000001000.00000 91 D7 -0.01017 0.02796 0.000001000.00000 92 D8 0.07328 0.00796 0.000001000.00000 93 D9 -0.05705 0.07395 0.000001000.00000 94 D10 -0.00166 0.01028 0.000001000.00000 95 D11 0.08179 -0.00972 0.000001000.00000 96 D12 -0.04854 0.05627 0.000001000.00000 97 D13 -0.01941 0.00057 0.000001000.00000 98 D14 0.06403 -0.01943 0.000001000.00000 99 D15 -0.06629 0.04657 0.000001000.00000 100 D16 -0.15464 0.15755 0.000001000.00000 101 D17 -0.15377 0.12600 0.000001000.00000 102 D18 -0.15809 0.14732 0.000001000.00000 103 D19 -0.07834 0.08068 0.000001000.00000 104 D20 -0.07747 0.04913 0.000001000.00000 105 D21 -0.08179 0.07044 0.000001000.00000 106 D22 -0.04685 0.02831 0.000001000.00000 107 D23 -0.04598 -0.00325 0.000001000.00000 108 D24 -0.05030 0.01807 0.000001000.00000 109 D25 0.02739 0.00564 0.000001000.00000 110 D26 0.02554 -0.02099 0.000001000.00000 111 D27 0.02799 0.00243 0.000001000.00000 112 D28 0.02614 -0.02420 0.000001000.00000 113 D29 -0.02407 0.02810 0.000001000.00000 114 D30 -0.10126 0.08059 0.000001000.00000 115 D31 -0.00354 -0.01921 0.000001000.00000 116 D32 -0.03282 0.03408 0.000001000.00000 117 D33 -0.02323 0.05602 0.000001000.00000 118 D34 -0.10042 0.10852 0.000001000.00000 119 D35 -0.00270 0.00871 0.000001000.00000 120 D36 -0.03198 0.06200 0.000001000.00000 121 D37 -0.07133 0.03095 0.000001000.00000 122 D38 -0.00876 0.00990 0.000001000.00000 123 D39 0.00903 0.00282 0.000001000.00000 124 D40 -0.07761 0.03334 0.000001000.00000 125 D41 -0.01504 0.01229 0.000001000.00000 126 D42 0.00274 0.00521 0.000001000.00000 127 D43 -0.07057 0.03997 0.000001000.00000 128 D44 -0.00800 0.01892 0.000001000.00000 129 D45 0.00979 0.01184 0.000001000.00000 130 D46 0.04402 -0.03898 0.000001000.00000 131 D47 0.04153 -0.00872 0.000001000.00000 132 D48 0.04138 -0.02628 0.000001000.00000 133 D49 -0.02403 0.01059 0.000001000.00000 134 D50 -0.02653 0.04085 0.000001000.00000 135 D51 -0.02667 0.02329 0.000001000.00000 136 D52 -0.05201 0.05433 0.000001000.00000 137 D53 -0.05450 0.08459 0.000001000.00000 138 D54 -0.05465 0.06703 0.000001000.00000 139 D55 -0.03102 0.04274 0.000001000.00000 140 D56 -0.03352 0.07300 0.000001000.00000 141 D57 -0.03366 0.05544 0.000001000.00000 142 D58 0.01475 -0.00231 0.000001000.00000 143 D59 0.02112 -0.00199 0.000001000.00000 144 D60 0.00835 0.02157 0.000001000.00000 145 D61 0.05499 -0.04678 0.000001000.00000 146 D62 0.05891 -0.04667 0.000001000.00000 147 D63 -0.00759 -0.02969 0.000001000.00000 148 D64 -0.00367 -0.02958 0.000001000.00000 149 D65 -0.11214 0.12129 0.000001000.00000 150 D66 -0.10822 0.12140 0.000001000.00000 151 D67 0.00952 -0.00997 0.000001000.00000 152 D68 -0.07669 0.04251 0.000001000.00000 153 D69 -0.18713 0.18277 0.000001000.00000 154 D70 0.09329 -0.03699 0.000001000.00000 155 D71 0.00707 0.01550 0.000001000.00000 156 D72 -0.10336 0.15576 0.000001000.00000 157 D73 0.10220 0.01605 0.000001000.00000 158 D74 0.20430 -0.21812 0.000001000.00000 159 D75 0.11808 -0.16563 0.000001000.00000 160 D76 0.00765 -0.02537 0.000001000.00000 161 D77 0.21320 -0.16508 0.000001000.00000 162 D78 -0.00798 -0.04525 0.000001000.00000 163 D79 -0.12620 0.13785 0.000001000.00000 164 D80 0.00485 0.03238 0.000001000.00000 165 D81 0.00124 0.03161 0.000001000.00000 166 D82 -0.00097 -0.02317 0.000001000.00000 167 D83 -0.00509 -0.05375 0.000001000.00000 168 D84 -0.07836 0.01302 0.000001000.00000 169 D85 -0.00392 0.00405 0.000001000.00000 170 D86 0.11396 -0.12233 0.000001000.00000 171 D87 -0.20160 0.05989 0.000001000.00000 172 D88 -0.07380 0.04692 0.000001000.00000 173 D89 0.00064 0.03795 0.000001000.00000 174 D90 0.11852 -0.08843 0.000001000.00000 175 D91 -0.19704 0.09379 0.000001000.00000 176 D92 -0.03930 0.02233 0.000001000.00000 177 D93 0.13311 -0.03074 0.000001000.00000 178 D94 -0.25849 0.18126 0.000001000.00000 179 D95 0.07794 -0.07753 0.000001000.00000 180 D96 0.08150 -0.10538 0.000001000.00000 181 D97 0.07900 -0.10206 0.000001000.00000 182 D98 0.08221 -0.04174 0.000001000.00000 183 D99 0.08576 -0.06959 0.000001000.00000 184 D100 0.08327 -0.06626 0.000001000.00000 185 D101 0.08456 -0.05948 0.000001000.00000 186 D102 0.08812 -0.08733 0.000001000.00000 187 D103 0.08562 -0.08400 0.000001000.00000 188 D104 0.01927 0.01009 0.000001000.00000 189 D105 0.01812 -0.00944 0.000001000.00000 190 D106 0.01803 -0.00584 0.000001000.00000 RFO step: Lambda0=1.319249418D-03 Lambda=-1.97913187D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.04581119 RMS(Int)= 0.00504482 Iteration 2 RMS(Cart)= 0.00396480 RMS(Int)= 0.00171523 Iteration 3 RMS(Cart)= 0.00011098 RMS(Int)= 0.00171330 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00171330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58258 -0.00249 0.00000 -0.00016 0.00077 2.58335 R2 4.19791 0.00819 0.00000 0.00840 0.00604 4.20395 R3 2.91246 -0.00068 0.00000 -0.00271 0.00007 2.91253 R4 2.02938 0.00001 0.00000 -0.00015 -0.00015 2.02923 R5 2.65566 0.00194 0.00000 -0.00057 -0.00001 2.65565 R6 2.02647 0.00003 0.00000 0.00008 0.00008 2.02655 R7 2.56933 -0.00246 0.00000 0.00092 0.00042 2.56975 R8 2.02621 0.00001 0.00000 0.00013 0.00013 2.02634 R9 4.29544 0.00727 0.00000 0.01024 0.00879 4.30424 R10 2.87136 -0.00013 0.00000 -0.00197 -0.00289 2.86847 R11 2.02969 0.00001 0.00000 -0.00020 -0.00020 2.02948 R12 3.92942 0.01100 0.00000 0.17832 0.17873 4.10815 R13 2.79805 -0.00054 0.00000 -0.00540 -0.00456 2.79348 R14 2.59300 -0.00320 0.00000 -0.00071 0.00584 2.59884 R15 2.00029 0.00012 0.00000 0.00218 0.00262 2.00291 R16 2.62166 0.00059 0.00000 0.00194 -0.00202 2.61964 R17 2.25104 0.00009 0.00000 0.00030 0.00030 2.25134 R18 2.62162 0.00041 0.00000 -0.00116 -0.00436 2.61726 R19 2.84713 -0.00029 0.00000 -0.00339 -0.00161 2.84552 R20 2.24924 0.00037 0.00000 0.00087 0.00087 2.25010 R21 2.00623 -0.00068 0.00000 0.00266 0.00266 2.00890 R22 4.26930 0.00765 0.00000 0.11799 0.11729 4.38660 R23 2.91582 -0.00018 0.00000 0.00277 0.00095 2.91677 R24 2.06167 0.00028 0.00000 0.00099 0.00493 2.06660 R25 2.04503 0.00014 0.00000 0.00096 0.00096 2.04599 R26 2.04738 -0.00003 0.00000 -0.00067 -0.00067 2.04670 R27 2.04903 0.00015 0.00000 0.00074 0.00074 2.04977 A1 1.71596 -0.00089 0.00000 -0.01130 -0.01081 1.70515 A2 2.12300 0.00026 0.00000 0.00178 0.00130 2.12431 A3 2.06707 -0.00044 0.00000 -0.00045 -0.00097 2.06610 A4 1.51067 0.00027 0.00000 0.01731 0.01669 1.52736 A5 1.81363 -0.00102 0.00000 -0.01769 -0.01807 1.79556 A6 2.03182 0.00083 0.00000 0.00332 0.00439 2.03621 A7 2.08944 0.00048 0.00000 -0.00053 0.00009 2.08954 A8 2.08383 -0.00035 0.00000 -0.00125 -0.00163 2.08220 A9 2.08807 -0.00020 0.00000 -0.00002 -0.00029 2.08778 A10 2.06986 -0.00040 0.00000 -0.00067 -0.00165 2.06822 A11 2.09395 -0.00005 0.00000 -0.00233 -0.00185 2.09210 A12 2.10824 0.00035 0.00000 0.00115 0.00162 2.10986 A13 1.67178 -0.00008 0.00000 0.00415 0.00551 1.67729 A14 2.05596 0.00039 0.00000 0.00145 0.00220 2.05816 A15 2.08859 0.00047 0.00000 0.00470 0.00514 2.09374 A16 2.15157 -0.00104 0.00000 -0.00088 -0.00105 2.15052 A17 1.65038 -0.00051 0.00000 -0.00400 -0.00554 1.64484 A18 1.79992 -0.00099 0.00000 -0.01853 -0.01852 1.78140 A19 2.04239 -0.00013 0.00000 0.00234 0.00103 2.04341 A20 1.37369 -0.00046 0.00000 -0.01276 -0.01326 1.36044 A21 1.57485 -0.00015 0.00000 -0.00485 -0.00481 1.57005 A22 2.06047 -0.00504 0.00000 -0.09816 -0.10028 1.96019 A23 1.92924 0.00018 0.00000 -0.00241 -0.00336 1.92588 A24 1.15051 0.00228 0.00000 0.08471 0.08575 1.23626 A25 1.90995 0.00132 0.00000 0.00477 0.00377 1.91372 A26 2.01985 -0.00059 0.00000 0.01010 0.01236 2.03221 A27 2.26438 0.00026 0.00000 -0.00762 -0.00903 2.25535 A28 1.86688 -0.00061 0.00000 -0.00410 -0.00158 1.86530 A29 2.27449 0.00027 0.00000 0.00523 0.00359 2.27809 A30 2.14091 0.00035 0.00000 0.00052 -0.00113 2.13978 A31 1.91866 -0.00071 0.00000 0.00164 0.00028 1.91894 A32 1.88511 0.00013 0.00000 -0.00006 0.00408 1.88919 A33 2.13439 0.00003 0.00000 -0.00114 -0.00341 2.13098 A34 2.26354 -0.00014 0.00000 0.00167 -0.00061 2.26293 A35 1.81957 -0.00089 0.00000 -0.00442 -0.00552 1.81405 A36 2.27786 -0.00131 0.00000 -0.05405 -0.04947 2.22838 A37 1.29941 0.00102 0.00000 0.04521 0.04611 1.34552 A38 1.84383 -0.00009 0.00000 -0.00200 -0.00676 1.83707 A39 2.25166 -0.00129 0.00000 -0.03294 -0.03420 2.21746 A40 1.45034 -0.00117 0.00000 -0.01568 -0.01841 1.43192 A41 1.97250 0.00205 0.00000 0.03765 0.04140 2.01390 A42 2.85074 0.00433 0.00000 0.08508 0.08370 2.93444 A43 0.91245 0.00107 0.00000 0.01700 0.01982 0.93227 A44 1.93638 -0.00016 0.00000 0.00006 -0.00098 1.93540 A45 1.91858 0.00136 0.00000 0.01578 0.01657 1.93515 A46 1.91154 -0.00050 0.00000 -0.00765 -0.00727 1.90427 A47 1.87012 -0.00003 0.00000 0.00656 0.00681 1.87692 A48 1.93342 -0.00024 0.00000 -0.00748 -0.00798 1.92544 A49 1.89295 -0.00040 0.00000 -0.00685 -0.00691 1.88604 A50 1.94222 0.00018 0.00000 0.00113 0.00239 1.94461 A51 1.94330 0.00004 0.00000 -0.00159 -0.00203 1.94127 A52 1.85812 -0.00017 0.00000 0.00259 0.00228 1.86041 A53 1.90834 0.00024 0.00000 0.00500 0.00421 1.91255 A54 1.93227 -0.00011 0.00000 -0.00528 -0.00523 1.92704 A55 1.87826 -0.00021 0.00000 -0.00221 -0.00199 1.87627 A56 1.50773 -0.00138 0.00000 -0.08133 -0.08097 1.42676 A57 1.69369 -0.00010 0.00000 -0.03415 -0.03567 1.65802 D1 -1.08804 -0.00095 0.00000 -0.01238 -0.01243 -1.10047 D2 1.82975 -0.00133 0.00000 -0.02149 -0.02150 1.80825 D3 0.50150 -0.00113 0.00000 0.00142 0.00085 0.50234 D4 -2.86390 -0.00151 0.00000 -0.00768 -0.00822 -2.87212 D5 -3.02229 0.00099 0.00000 0.01606 0.01617 -3.00613 D6 -0.10450 0.00061 0.00000 0.00696 0.00710 -0.09741 D7 1.11053 0.00186 0.00000 0.03461 0.03525 1.14578 D8 -1.08269 0.00432 0.00000 0.09332 0.09411 -0.98858 D9 -2.95404 0.00077 0.00000 0.00581 0.00619 -2.94785 D10 -1.00981 0.00158 0.00000 0.03069 0.03198 -0.97783 D11 3.08015 0.00404 0.00000 0.08940 0.09085 -3.11219 D12 1.20880 0.00049 0.00000 0.00189 0.00293 1.21173 D13 -3.04092 0.00071 0.00000 0.02398 0.02456 -3.01636 D14 1.04904 0.00317 0.00000 0.08269 0.08342 1.13246 D15 -0.82231 -0.00038 0.00000 -0.00482 -0.00449 -0.82681 D16 -0.12044 0.00107 0.00000 -0.01042 -0.00942 -0.12986 D17 -2.18576 0.00035 0.00000 -0.02851 -0.02790 -2.21366 D18 2.01928 0.00032 0.00000 -0.02503 -0.02496 1.99432 D19 1.58387 0.00020 0.00000 -0.01303 -0.01182 1.57206 D20 -0.48145 -0.00052 0.00000 -0.03113 -0.03030 -0.51174 D21 -2.55959 -0.00056 0.00000 -0.02764 -0.02736 -2.58695 D22 -2.88711 -0.00075 0.00000 -0.02401 -0.02340 -2.91051 D23 1.33075 -0.00147 0.00000 -0.04210 -0.04188 1.28888 D24 -0.74739 -0.00151 0.00000 -0.03862 -0.03894 -0.78632 D25 -0.16286 0.00023 0.00000 0.00657 0.00613 -0.15673 D26 2.82026 -0.00043 0.00000 -0.00640 -0.00640 2.81387 D27 -3.08010 0.00063 0.00000 0.01586 0.01540 -3.06471 D28 -0.09698 -0.00003 0.00000 0.00288 0.00287 -0.09411 D29 1.17533 0.00002 0.00000 -0.00680 -0.00699 1.16834 D30 -0.53971 0.00058 0.00000 -0.00476 -0.00408 -0.54379 D31 3.07234 -0.00106 0.00000 -0.02479 -0.02400 3.04834 D32 1.11237 -0.00036 0.00000 -0.02123 -0.02076 1.09161 D33 -1.80644 0.00073 0.00000 0.00661 0.00599 -1.80045 D34 2.76170 0.00130 0.00000 0.00865 0.00891 2.77060 D35 0.09056 -0.00035 0.00000 -0.01138 -0.01101 0.07955 D36 -1.86941 0.00035 0.00000 -0.00782 -0.00777 -1.87718 D37 1.37889 -0.00081 0.00000 -0.04989 -0.04400 1.33489 D38 -0.83822 0.00153 0.00000 0.03113 0.03212 -0.80610 D39 -3.02815 0.00097 0.00000 0.02687 0.02627 -3.00188 D40 -2.83476 -0.00050 0.00000 -0.04844 -0.04186 -2.87662 D41 1.23131 0.00184 0.00000 0.03257 0.03426 1.26557 D42 -0.95862 0.00127 0.00000 0.02832 0.02841 -0.93021 D43 -0.75580 -0.00102 0.00000 -0.05133 -0.04636 -0.80216 D44 -2.97291 0.00132 0.00000 0.02968 0.02976 -2.94315 D45 1.12034 0.00076 0.00000 0.02543 0.02391 1.14426 D46 0.87102 -0.00052 0.00000 -0.00474 -0.00408 0.86694 D47 3.00487 -0.00005 0.00000 0.00137 0.00160 3.00647 D48 -1.23595 -0.00038 0.00000 -0.00059 -0.00052 -1.23647 D49 -0.85679 -0.00021 0.00000 -0.00753 -0.00770 -0.86449 D50 1.27706 0.00026 0.00000 -0.00143 -0.00203 1.27504 D51 -2.96376 -0.00007 0.00000 -0.00339 -0.00415 -2.96790 D52 -2.72854 0.00124 0.00000 0.01541 0.01637 -2.71217 D53 -0.59470 0.00171 0.00000 0.02152 0.02205 -0.57265 D54 1.44767 0.00138 0.00000 0.01956 0.01993 1.46760 D55 -1.25510 0.00085 0.00000 0.00247 0.00347 -1.25162 D56 0.87875 0.00132 0.00000 0.00857 0.00915 0.88790 D57 2.92112 0.00099 0.00000 0.00661 0.00703 2.92815 D58 0.13512 0.00107 0.00000 0.03192 0.03116 0.16628 D59 2.15904 0.00114 0.00000 0.02551 0.02538 2.18442 D60 -2.07257 0.00109 0.00000 0.03026 0.02896 -2.04362 D61 -2.20097 0.00146 0.00000 0.07520 0.06901 -2.13196 D62 0.98625 0.00126 0.00000 0.03346 0.02992 1.01617 D63 0.02535 -0.00135 0.00000 -0.00764 -0.00947 0.01588 D64 -3.07062 -0.00156 0.00000 -0.04938 -0.04856 -3.11918 D65 2.77072 0.00081 0.00000 0.00534 0.00323 2.77396 D66 -0.32524 0.00060 0.00000 -0.03640 -0.03585 -0.36110 D67 -0.16817 -0.00182 0.00000 -0.03465 -0.03610 -0.20427 D68 2.27702 -0.00421 0.00000 -0.10802 -0.10605 2.17097 D69 -1.58824 -0.00227 0.00000 -0.08528 -0.08564 -1.67388 D70 -2.46615 0.00371 0.00000 0.09472 0.09390 -2.37224 D71 -0.02095 0.00132 0.00000 0.02134 0.02395 0.00299 D72 2.39697 0.00326 0.00000 0.04408 0.04437 2.44133 D73 2.86784 0.00569 0.00000 0.11198 0.10985 2.97770 D74 1.14460 0.00136 0.00000 0.07332 0.07200 1.21660 D75 -2.69339 -0.00103 0.00000 -0.00006 0.00205 -2.69135 D76 -0.27547 0.00091 0.00000 0.02268 0.02247 -0.25301 D77 0.19540 0.00334 0.00000 0.09058 0.08795 0.28336 D78 1.93532 -0.00483 0.00000 -0.08646 -0.08487 1.85044 D79 -1.69931 -0.00194 0.00000 -0.06549 -0.06407 -1.76338 D80 -0.01868 0.00078 0.00000 -0.01112 -0.01097 -0.02965 D81 3.08159 0.00097 0.00000 0.02685 0.02445 3.10605 D82 0.00618 0.00003 0.00000 0.02425 0.02573 0.03192 D83 -3.11917 -0.00129 0.00000 -0.00319 -0.00308 -3.12225 D84 2.19386 -0.00367 0.00000 -0.08898 -0.09015 2.10371 D85 0.00975 -0.00088 0.00000 -0.02833 -0.03081 -0.02106 D86 -2.53866 -0.00107 0.00000 -0.01691 -0.01590 -2.55456 D87 -2.08500 -0.00540 0.00000 -0.14695 -0.15054 -2.23554 D88 -0.96557 -0.00221 0.00000 -0.05888 -0.05847 -1.02404 D89 3.13351 0.00058 0.00000 0.00177 0.00086 3.13437 D90 0.58510 0.00038 0.00000 0.01319 0.01578 0.60088 D91 1.03875 -0.00394 0.00000 -0.11685 -0.11886 0.91989 D92 1.58795 0.00055 0.00000 -0.00085 0.00054 1.58849 D93 -2.55066 0.00434 0.00000 0.10140 0.10417 -2.44649 D94 -2.01554 -0.00193 0.00000 -0.07399 -0.07032 -2.08586 D95 -0.50595 -0.00018 0.00000 0.01129 0.01064 -0.49531 D96 -2.65989 -0.00052 0.00000 0.00904 0.00863 -2.65125 D97 1.55685 -0.00034 0.00000 0.01184 0.01164 1.56849 D98 1.58848 0.00137 0.00000 0.03459 0.03460 1.62309 D99 -0.56545 0.00102 0.00000 0.03234 0.03260 -0.53285 D100 -2.63190 0.00120 0.00000 0.03515 0.03560 -2.59629 D101 -2.63295 0.00073 0.00000 0.02611 0.02590 -2.60705 D102 1.49630 0.00039 0.00000 0.02387 0.02390 1.52020 D103 -0.57014 0.00056 0.00000 0.02667 0.02690 -0.54324 D104 0.47569 0.00060 0.00000 0.01585 0.01434 0.49003 D105 -1.63009 0.00003 0.00000 0.00276 0.00156 -1.62853 D106 2.56518 0.00056 0.00000 0.01171 0.01101 2.57620 Item Value Threshold Converged? Maximum Force 0.010998 0.000450 NO RMS Force 0.001967 0.000300 NO Maximum Displacement 0.224816 0.001800 NO RMS Displacement 0.048613 0.001200 NO Predicted change in Energy=-1.078673D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.912523 1.581183 -0.141918 2 6 0 -2.971040 0.909429 1.047262 3 6 0 -2.903010 -0.494187 1.058669 4 6 0 -2.966566 -1.156555 -0.127261 5 6 0 -0.974448 -0.401693 -0.933230 6 6 0 0.178283 -1.089942 -0.314569 7 8 0 0.965193 -0.110158 0.270665 8 6 0 0.416900 1.139618 0.034772 9 6 0 -0.862585 0.954930 -0.737364 10 6 0 -3.414370 0.949193 -1.454994 11 6 0 -3.783034 -0.534947 -1.245783 12 1 0 -2.838669 2.652240 -0.119983 13 1 0 -2.851539 1.453351 1.963731 14 1 0 -2.646806 -1.009079 1.963690 15 1 0 -2.830832 -2.221545 -0.154741 16 1 0 -1.482793 -0.928518 -1.699661 17 8 0 0.462004 -2.246512 -0.280185 18 8 0 0.930776 2.139996 0.425862 19 1 0 -1.088347 1.723727 -1.435994 20 1 0 -2.641777 0.991089 -2.227850 21 1 0 -4.274066 1.503799 -1.809336 22 1 0 -3.651456 -1.076073 -2.174709 23 1 0 -4.824648 -0.629076 -0.958141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367050 0.000000 3 C 2.397636 1.405310 0.000000 4 C 2.738310 2.376513 1.359853 0.000000 5 C 2.883419 3.102864 2.774089 2.277704 0.000000 6 C 4.088741 3.971184 3.425650 3.151126 1.478249 7 O 4.250593 4.139636 3.966286 4.088034 2.301427 8 C 3.363222 3.543481 3.839205 4.092250 2.290964 9 C 2.224634 2.762705 3.080424 3.042586 1.375246 10 C 1.541244 2.541537 2.943355 2.529343 2.837314 11 C 2.540534 2.829065 2.467104 1.517929 2.829064 12 H 1.073824 2.101755 3.360560 3.810948 3.669222 13 H 2.110407 1.072403 2.148184 3.346205 3.918806 14 H 3.348678 2.150730 1.072295 2.120395 3.399683 15 H 3.803626 3.356705 2.112188 1.073956 2.713682 16 H 3.281660 3.624709 3.132738 2.173942 1.059895 17 O 5.104684 4.848491 4.023244 3.600900 2.427595 18 O 3.924996 4.138187 4.694388 5.134439 3.455024 19 H 2.241110 3.220897 3.799407 3.679200 2.187043 20 H 2.184634 3.292634 3.616005 3.021645 2.529005 21 H 2.154083 3.195513 3.754623 3.408287 3.909724 22 H 3.426262 3.845293 3.369495 2.160462 3.026951 23 H 3.034417 3.134406 2.788980 2.102633 3.856989 6 7 8 9 10 6 C 0.000000 7 O 1.386255 0.000000 8 C 2.269343 1.384995 0.000000 9 C 2.333167 2.343355 1.505785 0.000000 10 C 4.285534 4.825008 4.115131 2.650780 0.000000 11 C 4.106971 5.002571 4.699302 3.317717 1.543487 12 H 4.810799 4.717289 3.593147 2.677111 2.239209 13 H 4.564955 4.458529 3.808151 3.391206 3.501234 14 H 3.630170 4.089123 4.209978 3.786353 4.013899 15 H 3.218826 4.364485 4.677723 3.781989 3.476313 16 H 2.168805 3.247235 3.300649 2.204099 2.704931 17 O 1.191357 2.262883 3.401045 3.494679 5.159359 18 O 3.398086 2.255763 1.190704 2.444099 4.882205 19 H 3.283091 3.239267 2.184058 1.063062 2.451663 20 H 3.993003 4.523887 3.807496 2.321288 1.093600 21 H 5.365188 5.863540 5.053566 3.617815 1.082693 22 H 4.257607 5.312843 5.132506 3.737477 2.162383 23 H 5.065166 5.941507 5.620319 4.272676 2.174093 11 12 13 14 15 11 C 0.000000 12 H 3.509616 0.000000 13 H 3.888700 2.404032 0.000000 14 H 3.437518 4.217079 2.470926 0.000000 15 H 2.222988 4.873915 4.241841 2.447793 0.000000 16 H 2.377396 4.141933 4.578997 3.844679 2.424027 17 O 4.677839 5.909135 5.450112 4.028761 3.295319 18 O 5.671836 3.843053 4.140342 5.008061 5.788768 19 H 3.521240 2.378581 3.839282 4.631941 4.499226 20 H 2.143761 2.690964 4.222208 4.644319 3.828125 21 H 2.171449 2.496636 4.032638 4.816457 4.324211 22 H 1.083067 4.333917 4.915744 4.259126 2.462885 23 H 1.084693 3.926023 4.094753 3.663946 2.675203 16 17 18 19 20 16 H 0.000000 17 O 2.744860 0.000000 18 O 4.445103 4.467628 0.000000 19 H 2.694349 4.416139 2.777885 0.000000 20 H 2.303718 4.889674 4.596227 1.891279 0.000000 21 H 3.703971 6.231653 5.700108 3.215052 1.761361 22 H 2.224981 4.677574 6.172756 3.867055 2.301182 23 H 3.436206 5.569956 6.535146 4.441168 3.000337 21 22 23 21 H 0.000000 22 H 2.678971 0.000000 23 H 2.361531 1.748206 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 1.524756 -1.442947 0.092891 2 6 0 1.415444 -0.921711 1.351933 3 6 0 1.315132 0.469438 1.523799 4 6 0 1.515219 1.272629 0.444887 5 6 0 -0.339878 0.609255 -0.698128 6 6 0 -1.577457 1.208883 -0.155852 7 8 0 -2.410724 0.159597 0.199630 8 6 0 -1.808915 -1.048203 -0.112228 9 6 0 -0.445529 -0.761851 -0.683690 10 6 0 2.176379 -0.651442 -1.057909 11 6 0 2.481918 0.798227 -0.624946 12 1 0 1.472679 -2.509072 -0.024432 13 1 0 1.191748 -1.574677 2.172691 14 1 0 0.933673 0.867780 2.443380 15 1 0 1.360333 2.332039 0.528805 16 1 0 0.250528 1.229404 -1.322798 17 8 0 -1.889046 2.350625 -0.019209 18 8 0 -2.346139 -2.092333 0.085153 19 1 0 -0.115009 -1.437684 -1.434760 20 1 0 1.510264 -0.603316 -1.923898 21 1 0 3.086567 -1.152769 -1.361969 22 1 0 2.458325 1.448302 -1.490903 23 1 0 3.475746 0.863198 -0.195244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2637346 0.7399173 0.5798767 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 801.2961945290 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.58D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.000938 0.009521 0.003254 Ang= -1.16 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.578045946 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011207939 -0.002068232 0.003957284 2 6 0.001927834 0.002815820 -0.000417898 3 6 -0.002186944 -0.000465051 -0.001547445 4 6 -0.011001245 -0.004978238 0.015257094 5 6 0.003380502 0.006889634 -0.014421995 6 6 -0.007884094 -0.003963096 0.009385026 7 8 -0.000164275 -0.000131552 0.001418506 8 6 -0.011175940 0.010887357 0.014461616 9 6 0.027702959 -0.020519558 -0.017790786 10 6 0.005963501 -0.000826672 0.000978186 11 6 0.002179133 -0.000342804 -0.002091191 12 1 0.001913578 -0.000116285 -0.002136554 13 1 0.001155704 -0.000124691 -0.000061193 14 1 0.000975692 0.000240071 -0.000130963 15 1 0.003035627 0.000443348 -0.000401378 16 1 0.006543076 0.004041566 -0.008376008 17 8 0.000806352 -0.000274850 -0.001378528 18 8 0.001862887 0.000718039 -0.003013373 19 1 -0.000166587 0.000628814 0.001494343 20 1 -0.012028977 0.007593441 0.003685364 21 1 -0.000678641 -0.000244110 0.000902995 22 1 -0.000799074 -0.000898364 0.000406971 23 1 -0.000153130 0.000695414 -0.000180072 ------------------------------------------------------------------- Cartesian Forces: Max 0.027702959 RMS 0.006988142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007477854 RMS 0.001405305 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 --- -0.02049 0.00780 0.00982 0.01271 0.01328 Eigenvalues --- 0.01447 0.01714 0.01838 0.01930 0.02154 Eigenvalues --- 0.02250 0.02928 0.03250 0.03454 0.03657 Eigenvalues --- 0.03979 0.04112 0.04516 0.04790 0.05621 Eigenvalues --- 0.05789 0.06097 0.06251 0.06396 0.07181 Eigenvalues --- 0.07609 0.08005 0.08439 0.09549 0.09579 Eigenvalues --- 0.10016 0.11129 0.13561 0.14038 0.15465 Eigenvalues --- 0.15759 0.16437 0.18855 0.23682 0.24990 Eigenvalues --- 0.25043 0.25591 0.28931 0.30640 0.31225 Eigenvalues --- 0.33723 0.34279 0.35396 0.35553 0.35705 Eigenvalues --- 0.36421 0.36422 0.36912 0.36986 0.36987 Eigenvalues --- 0.37083 0.37534 0.38383 0.42483 0.42821 Eigenvalues --- 0.43776 1.11251 1.112671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D74 A56 D69 1 0.41204 0.37950 -0.21421 0.19393 0.17748 D75 D94 D77 A24 D16 1 -0.17606 0.17520 -0.16276 -0.16243 0.15949 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04263 -0.06571 0.00333 -0.02049 2 R2 -0.15530 0.41204 -0.01288 0.00780 3 R3 0.02131 -0.03195 0.00206 0.00982 4 R4 0.00143 0.00238 0.00109 0.01271 5 R5 -0.03260 0.08237 -0.00686 0.01328 6 R6 -0.00040 0.00208 -0.00821 0.01447 7 R7 0.03713 -0.05070 -0.00008 0.01714 8 R8 -0.00040 0.00147 0.00219 0.01838 9 R9 -0.16610 0.37950 -0.00354 0.01930 10 R10 0.00287 -0.00515 -0.00092 0.02154 11 R11 0.00141 0.00098 -0.00173 0.02250 12 R12 0.16758 0.01470 0.00063 0.02928 13 R13 0.00603 0.01139 -0.00270 0.03250 14 R14 0.07231 -0.05514 -0.00040 0.03454 15 R15 0.00763 -0.00133 0.00197 0.03657 16 R16 -0.01849 -0.00743 -0.00041 0.03979 17 R17 0.00048 -0.00110 0.00163 0.04112 18 R18 -0.01255 -0.00891 0.00140 0.04516 19 R19 0.01328 0.01760 0.00068 0.04790 20 R20 0.00052 -0.00055 -0.00022 0.05621 21 R21 0.00385 0.01728 -0.00053 0.05789 22 R22 0.29106 -0.02459 0.00205 0.06097 23 R23 -0.00065 0.00737 -0.00101 0.06251 24 R24 0.01593 -0.01992 0.00128 0.06396 25 R25 -0.00036 -0.00567 -0.00067 0.07181 26 R26 0.00017 0.00235 -0.00034 0.07609 27 R27 -0.00136 0.00003 0.00229 0.08005 28 A1 0.02439 -0.03431 0.00019 0.08439 29 A2 -0.02207 0.02573 -0.00060 0.09549 30 A3 -0.01365 -0.00831 0.00084 0.09579 31 A4 0.08114 -0.06429 0.00196 0.10016 32 A5 -0.00690 -0.02084 0.00028 0.11129 33 A6 0.00032 0.02647 0.00136 0.13561 34 A7 -0.00730 0.01307 0.00112 0.14038 35 A8 -0.00115 -0.00487 0.00019 0.15465 36 A9 0.00944 -0.00739 0.00002 0.15759 37 A10 -0.01245 0.00526 0.00034 0.16437 38 A11 0.01216 -0.01053 -0.00289 0.18855 39 A12 0.00076 0.00128 -0.00121 0.23682 40 A13 0.04112 -0.03299 -0.00015 0.24990 41 A14 -0.01789 0.01133 0.00028 0.25043 42 A15 -0.01255 0.00728 0.00008 0.25591 43 A16 0.05005 -0.06462 -0.00002 0.28931 44 A17 0.04782 -0.03052 -0.00075 0.30640 45 A18 0.00366 -0.02621 -0.00164 0.31225 46 A19 -0.01033 0.02107 -0.00041 0.33723 47 A20 0.03965 -0.01407 0.00063 0.34279 48 A21 -0.00030 -0.00189 0.00003 0.35396 49 A22 -0.05432 0.02022 0.00001 0.35553 50 A23 -0.00689 -0.00296 0.00008 0.35705 51 A24 0.15837 -0.16243 0.00001 0.36421 52 A25 -0.00565 0.00441 -0.00003 0.36422 53 A26 0.00215 0.03367 0.00001 0.36912 54 A27 -0.04203 0.02954 0.00003 0.36986 55 A28 0.01267 0.00284 0.00001 0.36987 56 A29 -0.00702 -0.01167 0.00047 0.37083 57 A30 -0.00570 0.00901 -0.00188 0.37534 58 A31 0.00020 -0.00988 -0.00008 0.38383 59 A32 0.02518 0.00086 -0.00096 0.42483 60 A33 -0.01197 0.01025 0.00033 0.42821 61 A34 -0.01330 -0.01171 0.00037 0.43776 62 A35 0.00471 -0.02828 0.00033 1.11251 63 A36 -0.04518 0.04515 0.00046 1.11267 64 A37 0.15373 -0.13606 0.000001000.00000 65 A38 -0.03237 0.00239 0.000001000.00000 66 A39 -0.06059 0.05558 0.000001000.00000 67 A40 0.02665 -0.01963 0.000001000.00000 68 A41 0.00718 0.03781 0.000001000.00000 69 A42 0.06115 0.02114 0.000001000.00000 70 A43 0.02578 -0.00623 0.000001000.00000 71 A44 -0.00051 0.00025 0.000001000.00000 72 A45 0.00527 0.02184 0.000001000.00000 73 A46 -0.00490 -0.01406 0.000001000.00000 74 A47 -0.00153 0.01505 0.000001000.00000 75 A48 -0.00170 -0.00051 0.000001000.00000 76 A49 0.00356 -0.02270 0.000001000.00000 77 A50 0.00149 0.00799 0.000001000.00000 78 A51 -0.00381 0.00974 0.000001000.00000 79 A52 0.00015 -0.02196 0.000001000.00000 80 A53 -0.00154 0.01363 0.000001000.00000 81 A54 0.00227 -0.00289 0.000001000.00000 82 A55 0.00155 -0.00813 0.000001000.00000 83 A56 -0.16775 0.19393 0.000001000.00000 84 A57 -0.10527 0.10713 0.000001000.00000 85 D1 0.00320 -0.04114 0.000001000.00000 86 D2 0.00929 -0.03824 0.000001000.00000 87 D3 0.11117 -0.13475 0.000001000.00000 88 D4 0.11726 -0.13184 0.000001000.00000 89 D5 0.00080 0.00751 0.000001000.00000 90 D6 0.00688 0.01042 0.000001000.00000 91 D7 -0.01262 0.02657 0.000001000.00000 92 D8 0.06574 0.01800 0.000001000.00000 93 D9 -0.05411 0.06784 0.000001000.00000 94 D10 -0.00184 0.01019 0.000001000.00000 95 D11 0.07652 0.00161 0.000001000.00000 96 D12 -0.04333 0.05145 0.000001000.00000 97 D13 -0.02071 -0.00058 0.000001000.00000 98 D14 0.05765 -0.00915 0.000001000.00000 99 D15 -0.06220 0.04069 0.000001000.00000 100 D16 -0.15622 0.15949 0.000001000.00000 101 D17 -0.15740 0.12620 0.000001000.00000 102 D18 -0.16190 0.14970 0.000001000.00000 103 D19 -0.07825 0.08040 0.000001000.00000 104 D20 -0.07944 0.04711 0.000001000.00000 105 D21 -0.08394 0.07061 0.000001000.00000 106 D22 -0.04495 0.02646 0.000001000.00000 107 D23 -0.04613 -0.00684 0.000001000.00000 108 D24 -0.05063 0.01666 0.000001000.00000 109 D25 0.02693 0.00518 0.000001000.00000 110 D26 0.03006 -0.02069 0.000001000.00000 111 D27 0.02225 0.00191 0.000001000.00000 112 D28 0.02539 -0.02396 0.000001000.00000 113 D29 -0.02654 0.03077 0.000001000.00000 114 D30 -0.10073 0.08185 0.000001000.00000 115 D31 0.00039 -0.01940 0.000001000.00000 116 D32 -0.03181 0.03396 0.000001000.00000 117 D33 -0.03084 0.05811 0.000001000.00000 118 D34 -0.10503 0.10918 0.000001000.00000 119 D35 -0.00391 0.00794 0.000001000.00000 120 D36 -0.03611 0.06130 0.000001000.00000 121 D37 -0.05954 0.02523 0.000001000.00000 122 D38 -0.00903 0.00745 0.000001000.00000 123 D39 0.00249 0.00865 0.000001000.00000 124 D40 -0.06406 0.02706 0.000001000.00000 125 D41 -0.01356 0.00929 0.000001000.00000 126 D42 -0.00203 0.01048 0.000001000.00000 127 D43 -0.06046 0.03503 0.000001000.00000 128 D44 -0.00996 0.01725 0.000001000.00000 129 D45 0.00157 0.01845 0.000001000.00000 130 D46 0.04322 -0.03980 0.000001000.00000 131 D47 0.03958 -0.00960 0.000001000.00000 132 D48 0.03950 -0.02704 0.000001000.00000 133 D49 -0.02715 0.01284 0.000001000.00000 134 D50 -0.03080 0.04305 0.000001000.00000 135 D51 -0.03088 0.02561 0.000001000.00000 136 D52 -0.05547 0.05503 0.000001000.00000 137 D53 -0.05912 0.08523 0.000001000.00000 138 D54 -0.05919 0.06779 0.000001000.00000 139 D55 -0.03169 0.03955 0.000001000.00000 140 D56 -0.03534 0.06976 0.000001000.00000 141 D57 -0.03541 0.05232 0.000001000.00000 142 D58 0.00773 0.00381 0.000001000.00000 143 D59 0.01491 0.00361 0.000001000.00000 144 D60 -0.00014 0.02734 0.000001000.00000 145 D61 0.03753 -0.02936 0.000001000.00000 146 D62 0.04722 -0.06111 0.000001000.00000 147 D63 -0.01305 -0.01596 0.000001000.00000 148 D64 -0.00336 -0.04770 0.000001000.00000 149 D65 -0.12402 0.13996 0.000001000.00000 150 D66 -0.11434 0.10821 0.000001000.00000 151 D67 0.00887 -0.00575 0.000001000.00000 152 D68 -0.06388 0.03240 0.000001000.00000 153 D69 -0.17856 0.17748 0.000001000.00000 154 D70 0.08631 -0.03240 0.000001000.00000 155 D71 0.01356 0.00575 0.000001000.00000 156 D72 -0.10112 0.15083 0.000001000.00000 157 D73 0.08928 0.01906 0.000001000.00000 158 D74 0.20127 -0.21421 0.000001000.00000 159 D75 0.12852 -0.17606 0.000001000.00000 160 D76 0.01384 -0.03098 0.000001000.00000 161 D77 0.20424 -0.16276 0.000001000.00000 162 D78 0.00383 -0.05217 0.000001000.00000 163 D79 -0.12016 0.13369 0.000001000.00000 164 D80 0.00635 0.02020 0.000001000.00000 165 D81 -0.00240 0.04875 0.000001000.00000 166 D82 0.00217 -0.01707 0.000001000.00000 167 D83 -0.00461 -0.06270 0.000001000.00000 168 D84 -0.07370 0.00272 0.000001000.00000 169 D85 -0.00982 0.00636 0.000001000.00000 170 D86 0.11855 -0.12947 0.000001000.00000 171 D87 -0.21613 0.03146 0.000001000.00000 172 D88 -0.06629 0.05271 0.000001000.00000 173 D89 -0.00241 0.05635 0.000001000.00000 174 D90 0.12596 -0.07948 0.000001000.00000 175 D91 -0.20872 0.08144 0.000001000.00000 176 D92 -0.04116 0.02249 0.000001000.00000 177 D93 0.14494 -0.00352 0.000001000.00000 178 D94 -0.24569 0.17520 0.000001000.00000 179 D95 0.08018 -0.07871 0.000001000.00000 180 D96 0.08511 -0.10624 0.000001000.00000 181 D97 0.08278 -0.10289 0.000001000.00000 182 D98 0.08537 -0.04210 0.000001000.00000 183 D99 0.09029 -0.06963 0.000001000.00000 184 D100 0.08796 -0.06628 0.000001000.00000 185 D101 0.08781 -0.06085 0.000001000.00000 186 D102 0.09273 -0.08838 0.000001000.00000 187 D103 0.09041 -0.08503 0.000001000.00000 188 D104 0.01732 0.01404 0.000001000.00000 189 D105 0.01575 -0.00906 0.000001000.00000 190 D106 0.01666 -0.00439 0.000001000.00000 RFO step: Lambda0=5.284098189D-04 Lambda=-1.34720902D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.04004929 RMS(Int)= 0.00606883 Iteration 2 RMS(Cart)= 0.00482562 RMS(Int)= 0.00154788 Iteration 3 RMS(Cart)= 0.00019687 RMS(Int)= 0.00153937 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00153937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58335 -0.00108 0.00000 0.00120 0.00209 2.58544 R2 4.20395 0.00424 0.00000 0.00375 0.00146 4.20541 R3 2.91253 -0.00072 0.00000 -0.00177 0.00081 2.91334 R4 2.02923 -0.00003 0.00000 -0.00035 -0.00035 2.02889 R5 2.65565 0.00083 0.00000 -0.00271 -0.00206 2.65359 R6 2.02655 0.00001 0.00000 0.00001 0.00001 2.02656 R7 2.56975 -0.00150 0.00000 0.00138 0.00101 2.57076 R8 2.02634 0.00001 0.00000 0.00006 0.00006 2.02641 R9 4.30424 0.00403 0.00000 0.00777 0.00670 4.31094 R10 2.86847 0.00010 0.00000 -0.00050 -0.00108 2.86739 R11 2.02948 -0.00005 0.00000 -0.00042 -0.00042 2.02906 R12 4.10815 0.00748 0.00000 0.17916 0.17917 4.28733 R13 2.79348 -0.00045 0.00000 -0.00500 -0.00425 2.78923 R14 2.59884 -0.00205 0.00000 0.00092 0.00619 2.60503 R15 2.00291 0.00004 0.00000 0.00156 0.00209 2.00500 R16 2.61964 0.00101 0.00000 0.00297 0.00001 2.61965 R17 2.25134 0.00042 0.00000 0.00079 0.00079 2.25213 R18 2.61726 0.00122 0.00000 0.00131 -0.00130 2.61597 R19 2.84552 -0.00051 0.00000 -0.00517 -0.00398 2.84154 R20 2.25010 0.00042 0.00000 0.00110 0.00110 2.25120 R21 2.00890 -0.00049 0.00000 0.00072 0.00072 2.00961 R22 4.38660 0.00455 0.00000 0.11581 0.11493 4.50153 R23 2.91677 -0.00018 0.00000 0.00260 0.00111 2.91787 R24 2.06660 -0.00019 0.00000 0.00176 0.00556 2.07217 R25 2.04599 0.00012 0.00000 0.00127 0.00127 2.04726 R26 2.04670 0.00000 0.00000 -0.00056 -0.00056 2.04614 R27 2.04977 0.00004 0.00000 0.00050 0.00050 2.05027 A1 1.70515 -0.00067 0.00000 -0.01293 -0.01262 1.69253 A2 2.12431 0.00037 0.00000 0.00434 0.00401 2.12832 A3 2.06610 -0.00017 0.00000 0.00136 0.00088 2.06698 A4 1.52736 0.00019 0.00000 0.01889 0.01819 1.54555 A5 1.79556 -0.00079 0.00000 -0.01756 -0.01769 1.77787 A6 2.03621 0.00028 0.00000 -0.00134 -0.00047 2.03574 A7 2.08954 0.00032 0.00000 -0.00197 -0.00144 2.08809 A8 2.08220 -0.00020 0.00000 -0.00040 -0.00073 2.08147 A9 2.08778 -0.00016 0.00000 -0.00002 -0.00028 2.08749 A10 2.06822 -0.00038 0.00000 -0.00052 -0.00140 2.06682 A11 2.09210 0.00005 0.00000 -0.00264 -0.00226 2.08984 A12 2.10986 0.00025 0.00000 0.00014 0.00050 2.11037 A13 1.67729 -0.00001 0.00000 0.00659 0.00780 1.68509 A14 2.05816 0.00043 0.00000 0.00116 0.00179 2.05995 A15 2.09374 0.00035 0.00000 0.00323 0.00368 2.09741 A16 2.15052 -0.00064 0.00000 -0.00248 -0.00278 2.14774 A17 1.64484 -0.00075 0.00000 -0.00691 -0.00847 1.63638 A18 1.78140 -0.00058 0.00000 -0.02051 -0.02035 1.76105 A19 2.04341 -0.00020 0.00000 0.00479 0.00354 2.04695 A20 1.36044 -0.00080 0.00000 -0.01569 -0.01601 1.34442 A21 1.57005 0.00000 0.00000 -0.00186 -0.00183 1.56822 A22 1.96019 -0.00448 0.00000 -0.11539 -0.11659 1.84360 A23 1.92588 0.00024 0.00000 -0.00235 -0.00363 1.92225 A24 1.23626 0.00196 0.00000 0.08679 0.08775 1.32401 A25 1.91372 0.00127 0.00000 0.00503 0.00344 1.91716 A26 2.03221 -0.00074 0.00000 0.01448 0.01696 2.04917 A27 2.25535 0.00022 0.00000 -0.00804 -0.00939 2.24595 A28 1.86530 -0.00098 0.00000 -0.00606 -0.00447 1.86083 A29 2.27809 0.00035 0.00000 0.00464 0.00304 2.28113 A30 2.13978 0.00062 0.00000 0.00107 -0.00073 2.13905 A31 1.91894 -0.00007 0.00000 0.00479 0.00376 1.92270 A32 1.88919 -0.00044 0.00000 -0.00281 0.00015 1.88935 A33 2.13098 0.00042 0.00000 0.00112 -0.00048 2.13050 A34 2.26293 0.00002 0.00000 0.00197 0.00038 2.26331 A35 1.81405 -0.00080 0.00000 -0.00847 -0.00938 1.80468 A36 2.22838 -0.00059 0.00000 -0.03787 -0.03314 2.19525 A37 1.34552 0.00070 0.00000 0.03758 0.03783 1.38335 A38 1.83707 0.00024 0.00000 -0.00027 -0.00383 1.83324 A39 2.21746 -0.00071 0.00000 -0.02356 -0.02433 2.19313 A40 1.43192 -0.00123 0.00000 -0.02650 -0.02869 1.40323 A41 2.01390 0.00081 0.00000 0.02531 0.02724 2.04114 A42 2.93444 0.00243 0.00000 0.07243 0.07106 3.00550 A43 0.93227 0.00123 0.00000 0.03347 0.03476 0.96703 A44 1.93540 -0.00024 0.00000 -0.00213 -0.00312 1.93228 A45 1.93515 0.00104 0.00000 0.01372 0.01454 1.94969 A46 1.90427 -0.00035 0.00000 -0.00693 -0.00666 1.89761 A47 1.87692 0.00010 0.00000 0.00904 0.00917 1.88610 A48 1.92544 -0.00023 0.00000 -0.00656 -0.00690 1.91854 A49 1.88604 -0.00031 0.00000 -0.00709 -0.00716 1.87887 A50 1.94461 0.00012 0.00000 -0.00001 0.00115 1.94577 A51 1.94127 0.00006 0.00000 0.00061 0.00022 1.94148 A52 1.86041 -0.00009 0.00000 0.00122 0.00090 1.86131 A53 1.91255 0.00011 0.00000 0.00606 0.00527 1.91782 A54 1.92704 -0.00007 0.00000 -0.00565 -0.00555 1.92149 A55 1.87627 -0.00015 0.00000 -0.00264 -0.00243 1.87384 A56 1.42676 -0.00138 0.00000 -0.08022 -0.07985 1.34691 A57 1.65802 -0.00030 0.00000 -0.03230 -0.03377 1.62425 D1 -1.10047 -0.00075 0.00000 -0.01606 -0.01584 -1.11631 D2 1.80825 -0.00102 0.00000 -0.02763 -0.02745 1.78080 D3 0.50234 -0.00090 0.00000 -0.00104 -0.00154 0.50081 D4 -2.87212 -0.00116 0.00000 -0.01261 -0.01315 -2.88527 D5 -3.00613 0.00066 0.00000 0.01228 0.01248 -2.99365 D6 -0.09741 0.00039 0.00000 0.00071 0.00087 -0.09654 D7 1.14578 0.00172 0.00000 0.04666 0.04712 1.19291 D8 -0.98858 0.00267 0.00000 0.08573 0.08659 -0.90199 D9 -2.94785 0.00117 0.00000 0.02846 0.02849 -2.91936 D10 -0.97783 0.00134 0.00000 0.04020 0.04120 -0.93662 D11 -3.11219 0.00230 0.00000 0.07927 0.08067 -3.03152 D12 1.21173 0.00079 0.00000 0.02200 0.02257 1.23430 D13 -3.01636 0.00107 0.00000 0.03832 0.03881 -2.97755 D14 1.13246 0.00202 0.00000 0.07739 0.07828 1.21075 D15 -0.82681 0.00052 0.00000 0.02013 0.02018 -0.80663 D16 -0.12986 0.00098 0.00000 -0.00617 -0.00530 -0.13516 D17 -2.21366 0.00033 0.00000 -0.02507 -0.02443 -2.23809 D18 1.99432 0.00031 0.00000 -0.02032 -0.02018 1.97414 D19 1.57206 0.00032 0.00000 -0.00955 -0.00868 1.56338 D20 -0.51174 -0.00033 0.00000 -0.02845 -0.02780 -0.53955 D21 -2.58695 -0.00036 0.00000 -0.02370 -0.02356 -2.61051 D22 -2.91051 -0.00046 0.00000 -0.01979 -0.01933 -2.92984 D23 1.28888 -0.00110 0.00000 -0.03869 -0.03845 1.25042 D24 -0.78632 -0.00113 0.00000 -0.03394 -0.03421 -0.82054 D25 -0.15673 0.00011 0.00000 0.00837 0.00801 -0.14872 D26 2.81387 -0.00039 0.00000 -0.01134 -0.01136 2.80250 D27 -3.06471 0.00038 0.00000 0.02003 0.01972 -3.04498 D28 -0.09411 -0.00013 0.00000 0.00031 0.00035 -0.09376 D29 1.16834 -0.00017 0.00000 -0.01120 -0.01161 1.15673 D30 -0.54379 0.00061 0.00000 -0.00711 -0.00653 -0.55032 D31 3.04834 -0.00076 0.00000 -0.03047 -0.02980 3.01854 D32 1.09161 -0.00052 0.00000 -0.02853 -0.02805 1.06355 D33 -1.80045 0.00036 0.00000 0.00901 0.00829 -1.79216 D34 2.77060 0.00113 0.00000 0.01309 0.01337 2.78397 D35 0.07955 -0.00023 0.00000 -0.01026 -0.00990 0.06964 D36 -1.87718 0.00000 0.00000 -0.00833 -0.00816 -1.88534 D37 1.33489 0.00013 0.00000 -0.03306 -0.02743 1.30746 D38 -0.80610 0.00146 0.00000 0.04335 0.04432 -0.76178 D39 -3.00188 0.00086 0.00000 0.03372 0.03311 -2.96877 D40 -2.87662 0.00045 0.00000 -0.03207 -0.02592 -2.90254 D41 1.26557 0.00178 0.00000 0.04434 0.04584 1.31141 D42 -0.93021 0.00118 0.00000 0.03471 0.03463 -0.89558 D43 -0.80216 -0.00009 0.00000 -0.03320 -0.02843 -0.83058 D44 -2.94315 0.00124 0.00000 0.04321 0.04332 -2.89982 D45 1.14426 0.00064 0.00000 0.03358 0.03211 1.17637 D46 0.86694 -0.00037 0.00000 -0.00011 0.00050 0.86744 D47 3.00647 -0.00010 0.00000 0.00813 0.00829 3.01475 D48 -1.23647 -0.00030 0.00000 0.00601 0.00603 -1.23045 D49 -0.86449 -0.00002 0.00000 -0.00403 -0.00405 -0.86854 D50 1.27504 0.00025 0.00000 0.00420 0.00374 1.27877 D51 -2.96790 0.00005 0.00000 0.00209 0.00148 -2.96643 D52 -2.71217 0.00110 0.00000 0.02220 0.02315 -2.68902 D53 -0.57265 0.00137 0.00000 0.03044 0.03094 -0.54171 D54 1.46760 0.00117 0.00000 0.02832 0.02868 1.49627 D55 -1.25162 0.00072 0.00000 0.01031 0.01134 -1.24029 D56 0.88790 0.00099 0.00000 0.01855 0.01912 0.90702 D57 2.92815 0.00079 0.00000 0.01644 0.01686 2.94501 D58 0.16628 0.00096 0.00000 0.03985 0.03900 0.20528 D59 2.18442 0.00092 0.00000 0.03126 0.03107 2.21549 D60 -2.04362 0.00081 0.00000 0.03841 0.03709 -2.00652 D61 -2.13196 -0.00012 0.00000 0.02647 0.02047 -2.11150 D62 1.01617 0.00152 0.00000 0.08824 0.08489 1.10106 D63 0.01588 -0.00199 0.00000 -0.05290 -0.05474 -0.03887 D64 -3.11918 -0.00035 0.00000 0.00887 0.00968 -3.10949 D65 2.77396 -0.00026 0.00000 -0.02983 -0.03192 2.74203 D66 -0.36110 0.00139 0.00000 0.03194 0.03250 -0.32859 D67 -0.20427 -0.00179 0.00000 -0.04699 -0.04820 -0.25247 D68 2.17097 -0.00287 0.00000 -0.09884 -0.09621 2.07475 D69 -1.67388 -0.00196 0.00000 -0.08424 -0.08450 -1.75837 D70 -2.37224 0.00284 0.00000 0.09734 0.09624 -2.27601 D71 0.00299 0.00176 0.00000 0.04549 0.04822 0.05121 D72 2.44133 0.00266 0.00000 0.06009 0.05994 2.50127 D73 2.97770 0.00410 0.00000 0.11762 0.11521 3.09290 D74 1.21660 0.00104 0.00000 0.06332 0.06199 1.27859 D75 -2.69135 -0.00004 0.00000 0.01147 0.01397 -2.67737 D76 -0.25301 0.00086 0.00000 0.02607 0.02569 -0.22732 D77 0.28336 0.00230 0.00000 0.08360 0.08096 0.36431 D78 1.85044 -0.00411 0.00000 -0.09826 -0.09627 1.75417 D79 -1.76338 -0.00177 0.00000 -0.06479 -0.06329 -1.82667 D80 -0.02965 0.00135 0.00000 0.03682 0.03695 0.00730 D81 3.10605 -0.00013 0.00000 -0.01890 -0.02098 3.08507 D82 0.03192 -0.00029 0.00000 -0.00957 -0.00805 0.02387 D83 -3.12225 -0.00071 0.00000 0.01133 0.01143 -3.11082 D84 2.10371 -0.00236 0.00000 -0.06654 -0.06846 2.03525 D85 -0.02106 -0.00095 0.00000 -0.02335 -0.02588 -0.04694 D86 -2.55456 -0.00106 0.00000 -0.01459 -0.01367 -2.56823 D87 -2.23554 -0.00428 0.00000 -0.13961 -0.14215 -2.37770 D88 -1.02404 -0.00191 0.00000 -0.08953 -0.08991 -1.11395 D89 3.13437 -0.00050 0.00000 -0.04633 -0.04732 3.08705 D90 0.60088 -0.00061 0.00000 -0.03758 -0.03511 0.56576 D91 0.91989 -0.00383 0.00000 -0.16259 -0.16360 0.75629 D92 1.58849 0.00051 0.00000 0.00467 0.00592 1.59441 D93 -2.44649 0.00348 0.00000 0.10841 0.10983 -2.33666 D94 -2.08586 -0.00070 0.00000 -0.04823 -0.04426 -2.13012 D95 -0.49531 -0.00020 0.00000 0.00660 0.00602 -0.48930 D96 -2.65125 -0.00043 0.00000 0.00155 0.00119 -2.65006 D97 1.56849 -0.00028 0.00000 0.00447 0.00430 1.57279 D98 1.62309 0.00100 0.00000 0.02795 0.02799 1.65108 D99 -0.53285 0.00077 0.00000 0.02290 0.02317 -0.50968 D100 -2.59629 0.00092 0.00000 0.02582 0.02628 -2.57002 D101 -2.60705 0.00056 0.00000 0.02110 0.02091 -2.58614 D102 1.52020 0.00032 0.00000 0.01605 0.01609 1.53629 D103 -0.54324 0.00048 0.00000 0.01897 0.01919 -0.52405 D104 0.49003 0.00029 0.00000 0.01235 0.01118 0.50121 D105 -1.62853 -0.00011 0.00000 0.00091 0.00003 -1.62850 D106 2.57620 0.00028 0.00000 0.00756 0.00709 2.58329 Item Value Threshold Converged? Maximum Force 0.007478 0.000450 NO RMS Force 0.001405 0.000300 NO Maximum Displacement 0.206967 0.001800 NO RMS Displacement 0.044265 0.001200 NO Predicted change in Energy=-8.038438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911771 1.580043 -0.158504 2 6 0 -2.937467 0.915944 1.037393 3 6 0 -2.856898 -0.485848 1.055148 4 6 0 -2.932284 -1.153731 -0.127602 5 6 0 -0.971320 -0.372693 -0.992873 6 6 0 0.096126 -1.100606 -0.279241 7 8 0 0.880272 -0.142790 0.344799 8 6 0 0.383325 1.123109 0.086235 9 6 0 -0.853810 0.980315 -0.756475 10 6 0 -3.434590 0.938457 -1.459189 11 6 0 -3.776703 -0.550385 -1.234535 12 1 0 -2.835057 2.650878 -0.146967 13 1 0 -2.791180 1.466560 1.945955 14 1 0 -2.565274 -0.990537 1.955222 15 1 0 -2.761220 -2.213227 -0.160943 16 1 0 -1.436844 -0.865289 -1.809183 17 8 0 0.357839 -2.262897 -0.248907 18 8 0 0.915190 2.107226 0.495860 19 1 0 -1.048171 1.752044 -1.461860 20 1 0 -2.695622 0.999413 -2.267037 21 1 0 -4.318436 1.475843 -1.781224 22 1 0 -3.659478 -1.098981 -2.160652 23 1 0 -4.811979 -0.652576 -0.926490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368158 0.000000 3 C 2.396637 1.404218 0.000000 4 C 2.734026 2.375036 1.360386 0.000000 5 C 2.876578 3.106171 2.786144 2.281249 0.000000 6 C 4.030868 3.873330 3.298314 3.032670 1.475997 7 O 4.195361 4.021906 3.819519 3.972499 2.295781 8 C 3.335617 3.460531 3.745208 4.027777 2.288440 9 C 2.225409 2.750224 3.073105 3.044616 1.378522 10 C 1.541672 2.545694 2.946907 2.530353 2.829181 11 C 2.538636 2.831271 2.468371 1.517357 2.821374 12 H 1.073641 2.103138 3.359257 3.805900 3.651171 13 H 2.110963 1.072409 2.147033 3.344469 3.915539 14 H 3.346009 2.148397 1.072329 2.121198 3.407886 15 H 3.796257 3.355411 2.114680 1.073734 2.698780 16 H 3.298454 3.677996 3.219460 2.268756 1.061003 17 O 5.046455 4.755905 3.897820 3.474172 2.427554 18 O 3.918130 4.068830 4.611452 5.081890 3.453294 19 H 2.280642 3.242648 3.822955 3.711288 2.177237 20 H 2.197673 3.314320 3.642654 3.044540 2.545464 21 H 2.150067 3.188286 3.745575 3.401551 3.904071 22 H 3.427073 3.848209 3.370673 2.159885 3.019503 23 H 3.030707 3.135425 2.788733 2.103006 3.851416 6 7 8 9 10 6 C 0.000000 7 O 1.386261 0.000000 8 C 2.271775 1.384310 0.000000 9 C 2.336742 2.341198 1.503680 0.000000 10 C 4.244527 4.800156 4.122973 2.675067 0.000000 11 C 4.026678 4.934353 4.674489 3.333899 1.544073 12 H 4.762663 4.674407 3.570216 2.662258 2.239141 13 H 4.458516 4.316626 3.695131 3.360500 3.505406 14 H 3.476779 3.896655 4.081036 3.763863 4.016831 15 H 3.068607 4.219354 4.591339 3.767171 3.474475 16 H 2.178554 3.245100 3.295353 2.203265 2.714219 17 O 1.191778 2.262803 3.402647 3.499163 5.108421 18 O 3.400269 2.255351 1.191285 2.442874 4.910074 19 H 3.293268 3.251662 2.200303 1.063442 2.521295 20 H 4.019362 4.573110 3.877254 2.382107 1.096544 21 H 5.327514 5.845213 5.071329 3.646819 1.083363 22 H 4.200509 5.272657 5.131319 3.763901 2.166513 23 H 4.970831 5.854723 5.582997 4.285130 2.170796 11 12 13 14 15 11 C 0.000000 12 H 3.509642 0.000000 13 H 3.892921 2.405172 0.000000 14 H 3.440326 4.213299 2.467478 0.000000 15 H 2.224601 4.864685 4.240371 2.451840 0.000000 16 H 2.429881 4.132964 4.623073 3.931894 2.507510 17 O 4.582422 5.860901 5.351877 3.875780 3.120694 18 O 5.663129 3.843584 4.031179 4.882572 5.710840 19 H 3.577393 2.393702 3.838330 4.636788 4.511130 20 H 2.153293 2.691000 4.239889 4.669515 3.842004 21 H 2.167474 2.500384 4.027960 4.808081 4.319661 22 H 1.082770 4.335440 4.919366 4.260218 2.459115 23 H 1.084957 3.927937 4.101866 3.669627 2.688365 16 17 18 19 20 16 H 0.000000 17 O 2.758379 0.000000 18 O 4.436343 4.468030 0.000000 19 H 2.668732 4.423558 2.795283 0.000000 20 H 2.295923 4.902972 4.679617 1.982135 0.000000 21 H 3.712849 6.180106 5.742352 3.297411 1.759695 22 H 2.262353 4.598728 6.185823 3.928814 2.311621 23 H 3.495130 5.457038 6.514604 4.498341 3.000851 21 22 23 21 H 0.000000 22 H 2.684755 0.000000 23 H 2.346129 1.746623 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 1.500092 -1.454453 0.097712 2 6 0 1.328947 -0.943185 1.355157 3 6 0 1.220867 0.445744 1.531291 4 6 0 1.465372 1.254550 0.465130 5 6 0 -0.324106 0.587982 -0.782889 6 6 0 -1.501982 1.223043 -0.160093 7 8 0 -2.355213 0.196122 0.212933 8 6 0 -1.801180 -1.028550 -0.118033 9 6 0 -0.451773 -0.783768 -0.734664 10 6 0 2.205269 -0.657543 -1.017821 11 6 0 2.481257 0.791866 -0.562622 12 1 0 1.442202 -2.518449 -0.033693 13 1 0 1.054507 -1.601693 2.155852 14 1 0 0.784773 0.835626 2.430014 15 1 0 1.282057 2.310189 0.535313 16 1 0 0.252549 1.177258 -1.450684 17 8 0 -1.786549 2.372900 -0.029003 18 8 0 -2.371658 -2.055293 0.080750 19 1 0 -0.136866 -1.462613 -1.490251 20 1 0 1.600896 -0.617637 -1.931905 21 1 0 3.137912 -1.151758 -1.261962 22 1 0 2.498122 1.450754 -1.421676 23 1 0 3.454627 0.854375 -0.087463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2619548 0.7593196 0.5929024 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 804.3726639123 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.61D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.000724 0.007982 0.006329 Ang= -1.17 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.585446821 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006920201 -0.001327346 0.001894648 2 6 0.001639948 0.002161319 -0.000645490 3 6 -0.001409932 -0.000044723 -0.001333515 4 6 -0.006082734 -0.004144827 0.010034784 5 6 -0.000726152 0.007741921 -0.006438765 6 6 0.000204646 -0.002602143 -0.003885987 7 8 -0.002221170 -0.000315159 0.005994419 8 6 -0.009557252 0.013813469 0.011293697 9 6 0.022846591 -0.026328489 -0.018864334 10 6 0.005047530 0.000095574 0.000467301 11 6 0.001012951 -0.000612710 -0.001788360 12 1 0.001055493 0.000033635 -0.001882101 13 1 0.000465622 0.000020277 -0.000070077 14 1 0.000353761 -0.000002354 0.000007483 15 1 0.002121097 0.000361415 -0.000017027 16 1 0.004444357 0.002497551 -0.005329894 17 8 -0.001805702 -0.000334838 0.002334172 18 8 0.000861102 -0.000230810 -0.001847819 19 1 -0.000037398 0.002096582 0.001841794 20 1 -0.010441142 0.007183632 0.007195994 21 1 -0.000362090 -0.000143803 0.000831753 22 1 -0.000297197 -0.000632294 0.000380728 23 1 -0.000192129 0.000714120 -0.000173403 ------------------------------------------------------------------- Cartesian Forces: Max 0.026328489 RMS 0.006249405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004518598 RMS 0.000967553 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 --- -0.01968 0.00467 0.01029 0.01136 0.01233 Eigenvalues --- 0.01561 0.01755 0.01875 0.02091 0.02178 Eigenvalues --- 0.02557 0.02978 0.03277 0.03573 0.03733 Eigenvalues --- 0.03979 0.04170 0.04521 0.04837 0.05661 Eigenvalues --- 0.05921 0.06171 0.06360 0.06495 0.07130 Eigenvalues --- 0.07627 0.08074 0.08451 0.09541 0.09613 Eigenvalues --- 0.10034 0.11158 0.13498 0.13924 0.15397 Eigenvalues --- 0.15709 0.16352 0.18940 0.23775 0.24962 Eigenvalues --- 0.24999 0.25583 0.28939 0.30635 0.31278 Eigenvalues --- 0.33612 0.34412 0.35396 0.35553 0.35705 Eigenvalues --- 0.36421 0.36422 0.36897 0.36986 0.36987 Eigenvalues --- 0.37078 0.37501 0.38516 0.42477 0.42823 Eigenvalues --- 0.43750 1.11252 1.112671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D74 A56 D75 1 0.41352 0.38189 -0.20816 0.18345 -0.18078 D94 D69 D16 A24 D77 1 0.17053 0.16904 0.16090 -0.15921 -0.15721 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04664 -0.06500 0.00280 -0.01968 2 R2 -0.17577 0.41352 -0.01070 0.00467 3 R3 0.02790 -0.03195 -0.00233 0.01029 4 R4 0.00157 0.00229 0.00122 0.01136 5 R5 -0.03272 0.08199 0.00223 0.01233 6 R6 -0.00043 0.00207 -0.00019 0.01561 7 R7 0.03975 -0.05015 0.00170 0.01755 8 R8 -0.00043 0.00140 -0.00053 0.01875 9 R9 -0.18571 0.38189 -0.00124 0.02091 10 R10 0.00175 -0.00585 0.00074 0.02178 11 R11 0.00156 0.00095 0.00204 0.02557 12 R12 0.14313 0.02875 0.00029 0.02978 13 R13 0.00739 0.01069 -0.00127 0.03277 14 R14 0.08307 -0.05326 -0.00057 0.03573 15 R15 0.00852 -0.00167 0.00073 0.03733 16 R16 -0.02312 -0.00816 -0.00046 0.03979 17 R17 0.00032 -0.00102 0.00067 0.04170 18 R18 -0.01583 -0.00933 0.00095 0.04521 19 R19 0.01597 0.01755 0.00055 0.04837 20 R20 0.00037 -0.00033 -0.00007 0.05661 21 R21 0.00429 0.01697 -0.00031 0.05921 22 R22 0.27638 -0.01112 0.00082 0.06171 23 R23 -0.00202 0.00641 -0.00087 0.06360 24 R24 0.02492 -0.02081 -0.00084 0.06495 25 R25 -0.00044 -0.00549 -0.00069 0.07130 26 R26 0.00022 0.00231 -0.00005 0.07627 27 R27 -0.00140 0.00005 0.00100 0.08074 28 A1 0.02767 -0.03676 -0.00058 0.08451 29 A2 -0.02361 0.02529 0.00035 0.09541 30 A3 -0.01364 -0.00917 -0.00063 0.09613 31 A4 0.07884 -0.06157 0.00111 0.10034 32 A5 -0.00438 -0.02277 0.00002 0.11158 33 A6 0.00189 0.02651 0.00122 0.13498 34 A7 -0.00704 0.01303 0.00088 0.13924 35 A8 -0.00100 -0.00488 0.00027 0.15397 36 A9 0.01017 -0.00777 0.00009 0.15709 37 A10 -0.01372 0.00520 -0.00005 0.16352 38 A11 0.01347 -0.01116 -0.00222 0.18940 39 A12 0.00162 0.00110 -0.00125 0.23775 40 A13 0.04497 -0.03610 -0.00001 0.24962 41 A14 -0.01637 0.01090 -0.00011 0.24999 42 A15 -0.01250 0.00664 0.00099 0.25583 43 A16 0.05042 -0.06142 -0.00010 0.28939 44 A17 0.04378 -0.02631 -0.00089 0.30635 45 A18 0.00724 -0.02770 -0.00213 0.31278 46 A19 -0.01130 0.02040 -0.00139 0.33612 47 A20 0.04057 -0.01739 0.00115 0.34412 48 A21 0.00133 -0.00262 0.00006 0.35396 49 A22 -0.04835 0.01191 -0.00003 0.35553 50 A23 -0.00634 -0.00312 -0.00005 0.35705 51 A24 0.15691 -0.15921 0.00010 0.36421 52 A25 -0.00559 0.00485 0.00003 0.36422 53 A26 0.00614 0.02996 -0.00016 0.36897 54 A27 -0.04571 0.03066 -0.00003 0.36986 55 A28 0.01399 0.00225 0.00006 0.36987 56 A29 -0.00763 -0.01133 0.00134 0.37078 57 A30 -0.00717 0.00918 -0.00129 0.37501 58 A31 -0.00022 -0.00978 0.00019 0.38516 59 A32 0.03076 0.00177 -0.00117 0.42477 60 A33 -0.01456 0.01014 0.00060 0.42823 61 A34 -0.01612 -0.01166 -0.00033 0.43750 62 A35 0.00549 -0.02922 -0.00044 1.11252 63 A36 -0.03103 0.03725 -0.00009 1.11267 64 A37 0.15113 -0.13198 0.000001000.00000 65 A38 -0.04005 0.00089 0.000001000.00000 66 A39 -0.05991 0.05597 0.000001000.00000 67 A40 0.02735 -0.02268 0.000001000.00000 68 A41 0.00643 0.04123 0.000001000.00000 69 A42 0.04592 0.03185 0.000001000.00000 70 A43 0.02889 -0.00631 0.000001000.00000 71 A44 -0.00139 0.00085 0.000001000.00000 72 A45 0.00501 0.02153 0.000001000.00000 73 A46 -0.00431 -0.01386 0.000001000.00000 74 A47 -0.00001 0.01492 0.000001000.00000 75 A48 -0.00288 -0.00066 0.000001000.00000 76 A49 0.00366 -0.02347 0.000001000.00000 77 A50 0.00284 0.00764 0.000001000.00000 78 A51 -0.00508 0.01035 0.000001000.00000 79 A52 0.00058 -0.02237 0.000001000.00000 80 A53 -0.00260 0.01395 0.000001000.00000 81 A54 0.00238 -0.00282 0.000001000.00000 82 A55 0.00205 -0.00859 0.000001000.00000 83 A56 -0.16220 0.18345 0.000001000.00000 84 A57 -0.10894 0.10352 0.000001000.00000 85 D1 0.00535 -0.04281 0.000001000.00000 86 D2 0.01657 -0.04215 0.000001000.00000 87 D3 0.11287 -0.13528 0.000001000.00000 88 D4 0.12410 -0.13462 0.000001000.00000 89 D5 -0.00220 0.00901 0.000001000.00000 90 D6 0.00903 0.00967 0.000001000.00000 91 D7 -0.01677 0.02952 0.000001000.00000 92 D8 0.05599 0.03085 0.000001000.00000 93 D9 -0.05484 0.06817 0.000001000.00000 94 D10 -0.00438 0.01364 0.000001000.00000 95 D11 0.06838 0.01497 0.000001000.00000 96 D12 -0.04245 0.05229 0.000001000.00000 97 D13 -0.02354 0.00198 0.000001000.00000 98 D14 0.04922 0.00330 0.000001000.00000 99 D15 -0.06160 0.04062 0.000001000.00000 100 D16 -0.15913 0.16090 0.000001000.00000 101 D17 -0.16154 0.12688 0.000001000.00000 102 D18 -0.16633 0.15170 0.000001000.00000 103 D19 -0.07848 0.08041 0.000001000.00000 104 D20 -0.08089 0.04639 0.000001000.00000 105 D21 -0.08567 0.07122 0.000001000.00000 106 D22 -0.04316 0.02584 0.000001000.00000 107 D23 -0.04556 -0.00818 0.000001000.00000 108 D24 -0.05035 0.01665 0.000001000.00000 109 D25 0.02641 0.00541 0.000001000.00000 110 D26 0.03454 -0.02274 0.000001000.00000 111 D27 0.01674 0.00433 0.000001000.00000 112 D28 0.02486 -0.02382 0.000001000.00000 113 D29 -0.02891 0.03256 0.000001000.00000 114 D30 -0.10098 0.08068 0.000001000.00000 115 D31 0.00490 -0.02170 0.000001000.00000 116 D32 -0.03025 0.03065 0.000001000.00000 117 D33 -0.03846 0.06242 0.000001000.00000 118 D34 -0.11052 0.11054 0.000001000.00000 119 D35 -0.00464 0.00817 0.000001000.00000 120 D36 -0.03980 0.06052 0.000001000.00000 121 D37 -0.04862 0.01963 0.000001000.00000 122 D38 -0.01116 0.00871 0.000001000.00000 123 D39 -0.00504 0.01885 0.000001000.00000 124 D40 -0.05173 0.02133 0.000001000.00000 125 D41 -0.01427 0.01041 0.000001000.00000 126 D42 -0.00815 0.02055 0.000001000.00000 127 D43 -0.05092 0.03071 0.000001000.00000 128 D44 -0.01347 0.01979 0.000001000.00000 129 D45 -0.00734 0.02992 0.000001000.00000 130 D46 0.04291 -0.03756 0.000001000.00000 131 D47 0.03792 -0.00654 0.000001000.00000 132 D48 0.03802 -0.02444 0.000001000.00000 133 D49 -0.03008 0.01651 0.000001000.00000 134 D50 -0.03506 0.04753 0.000001000.00000 135 D51 -0.03497 0.02963 0.000001000.00000 136 D52 -0.06014 0.05854 0.000001000.00000 137 D53 -0.06512 0.08956 0.000001000.00000 138 D54 -0.06503 0.07166 0.000001000.00000 139 D55 -0.03303 0.03994 0.000001000.00000 140 D56 -0.03802 0.07096 0.000001000.00000 141 D57 -0.03793 0.05306 0.000001000.00000 142 D58 -0.00025 0.01502 0.000001000.00000 143 D59 0.00757 0.01426 0.000001000.00000 144 D60 -0.00957 0.03823 0.000001000.00000 145 D61 0.02078 -0.03464 0.000001000.00000 146 D62 0.03401 -0.03675 0.000001000.00000 147 D63 -0.01693 -0.02908 0.000001000.00000 148 D64 -0.00370 -0.03119 0.000001000.00000 149 D65 -0.13687 0.13574 0.000001000.00000 150 D66 -0.12363 0.13363 0.000001000.00000 151 D67 0.00991 -0.00516 0.000001000.00000 152 D68 -0.04695 0.02222 0.000001000.00000 153 D69 -0.17069 0.16904 0.000001000.00000 154 D70 0.07548 -0.02063 0.000001000.00000 155 D71 0.01862 0.00675 0.000001000.00000 156 D72 -0.10513 0.15357 0.000001000.00000 157 D73 0.07232 0.03032 0.000001000.00000 158 D74 0.19738 -0.20816 0.000001000.00000 159 D75 0.14052 -0.18078 0.000001000.00000 160 D76 0.01677 -0.03396 0.000001000.00000 161 D77 0.19422 -0.15721 0.000001000.00000 162 D78 0.01943 -0.06777 0.000001000.00000 163 D79 -0.11373 0.12683 0.000001000.00000 164 D80 0.00621 0.03992 0.000001000.00000 165 D81 -0.00581 0.04082 0.000001000.00000 166 D82 0.00678 -0.03695 0.000001000.00000 167 D83 -0.00369 -0.07090 0.000001000.00000 168 D84 -0.06930 0.00315 0.000001000.00000 169 D85 -0.01586 0.01734 0.000001000.00000 170 D86 0.12395 -0.12305 0.000001000.00000 171 D87 -0.22182 0.01069 0.000001000.00000 172 D88 -0.05773 0.04065 0.000001000.00000 173 D89 -0.00430 0.05485 0.000001000.00000 174 D90 0.13552 -0.08555 0.000001000.00000 175 D91 -0.21026 0.04819 0.000001000.00000 176 D92 -0.04394 0.02597 0.000001000.00000 177 D93 0.14722 0.02871 0.000001000.00000 178 D94 -0.23328 0.17053 0.000001000.00000 179 D95 0.08260 -0.08056 0.000001000.00000 180 D96 0.08899 -0.10915 0.000001000.00000 181 D97 0.08662 -0.10541 0.000001000.00000 182 D98 0.08793 -0.04350 0.000001000.00000 183 D99 0.09432 -0.07209 0.000001000.00000 184 D100 0.09195 -0.06834 0.000001000.00000 185 D101 0.09072 -0.06342 0.000001000.00000 186 D102 0.09711 -0.09201 0.000001000.00000 187 D103 0.09474 -0.08826 0.000001000.00000 188 D104 0.01536 0.01496 0.000001000.00000 189 D105 0.01394 -0.00979 0.000001000.00000 190 D106 0.01535 -0.00428 0.000001000.00000 RFO step: Lambda0=3.919031546D-04 Lambda=-9.31803604D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.841 Iteration 1 RMS(Cart)= 0.04540232 RMS(Int)= 0.00871284 Iteration 2 RMS(Cart)= 0.00998469 RMS(Int)= 0.00163795 Iteration 3 RMS(Cart)= 0.00039269 RMS(Int)= 0.00157179 Iteration 4 RMS(Cart)= 0.00000276 RMS(Int)= 0.00157179 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00157179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58544 -0.00097 0.00000 0.00042 0.00123 2.58668 R2 4.20541 0.00206 0.00000 -0.01740 -0.01968 4.18573 R3 2.91334 -0.00109 0.00000 -0.00605 -0.00318 2.91016 R4 2.02889 0.00009 0.00000 0.00016 0.00016 2.02905 R5 2.65359 0.00081 0.00000 -0.00047 0.00004 2.65363 R6 2.02656 0.00001 0.00000 0.00007 0.00007 2.02663 R7 2.57076 -0.00113 0.00000 0.00232 0.00191 2.57266 R8 2.02641 0.00010 0.00000 0.00056 0.00056 2.02697 R9 4.31094 0.00233 0.00000 -0.00786 -0.00833 4.30261 R10 2.86739 0.00020 0.00000 -0.00027 -0.00047 2.86691 R11 2.02906 -0.00002 0.00000 -0.00041 -0.00041 2.02866 R12 4.28733 0.00452 0.00000 0.18278 0.18183 4.46916 R13 2.78923 0.00001 0.00000 -0.00339 -0.00198 2.78725 R14 2.60503 -0.00296 0.00000 -0.00573 -0.00148 2.60355 R15 2.00500 0.00008 0.00000 0.00127 0.00228 2.00728 R16 2.61965 0.00119 0.00000 0.00544 0.00358 2.62324 R17 2.25213 -0.00001 0.00000 0.00050 0.00050 2.25263 R18 2.61597 0.00091 0.00000 0.00201 -0.00023 2.61573 R19 2.84154 -0.00003 0.00000 -0.00462 -0.00473 2.83682 R20 2.25120 -0.00044 0.00000 0.00011 0.00011 2.25131 R21 2.00961 0.00031 0.00000 0.00445 0.00445 2.01406 R22 4.50153 0.00178 0.00000 0.09316 0.09184 4.59337 R23 2.91787 -0.00018 0.00000 0.00469 0.00369 2.92156 R24 2.07217 -0.00078 0.00000 -0.00026 0.00393 2.07610 R25 2.04726 -0.00002 0.00000 0.00076 0.00076 2.04802 R26 2.04614 -0.00004 0.00000 -0.00072 -0.00072 2.04542 R27 2.05027 0.00007 0.00000 0.00064 0.00064 2.05091 A1 1.69253 -0.00047 0.00000 -0.01300 -0.01263 1.67989 A2 2.12832 0.00032 0.00000 0.00150 0.00135 2.12967 A3 2.06698 -0.00003 0.00000 0.00817 0.00765 2.07464 A4 1.54555 -0.00004 0.00000 0.01376 0.01268 1.55823 A5 1.77787 -0.00036 0.00000 -0.01576 -0.01551 1.76236 A6 2.03574 0.00002 0.00000 -0.00464 -0.00391 2.03183 A7 2.08809 0.00022 0.00000 -0.00154 -0.00103 2.08706 A8 2.08147 -0.00022 0.00000 -0.00074 -0.00101 2.08045 A9 2.08749 -0.00003 0.00000 0.00158 0.00130 2.08880 A10 2.06682 -0.00041 0.00000 0.00161 0.00087 2.06769 A11 2.08984 0.00016 0.00000 -0.00235 -0.00200 2.08784 A12 2.11037 0.00019 0.00000 -0.00112 -0.00077 2.10960 A13 1.68509 0.00002 0.00000 0.01098 0.01218 1.69727 A14 2.05995 0.00032 0.00000 0.00057 0.00115 2.06110 A15 2.09741 0.00028 0.00000 0.00558 0.00595 2.10337 A16 2.14774 -0.00038 0.00000 -0.00142 -0.00194 2.14580 A17 1.63638 -0.00078 0.00000 -0.01945 -0.02126 1.61512 A18 1.76105 -0.00019 0.00000 -0.01901 -0.01868 1.74236 A19 2.04695 -0.00021 0.00000 0.00512 0.00385 2.05081 A20 1.34442 -0.00079 0.00000 -0.02642 -0.02671 1.31771 A21 1.56822 0.00011 0.00000 0.00075 0.00089 1.56911 A22 1.84360 -0.00280 0.00000 -0.11462 -0.11498 1.72862 A23 1.92225 0.00025 0.00000 -0.00372 -0.00567 1.91659 A24 1.32401 0.00124 0.00000 0.09694 0.09755 1.42156 A25 1.91716 0.00084 0.00000 0.00104 0.00008 1.91724 A26 2.04917 -0.00092 0.00000 0.00697 0.00909 2.05826 A27 2.24595 0.00044 0.00000 -0.00287 -0.00432 2.24163 A28 1.86083 -0.00034 0.00000 -0.00284 -0.00392 1.85691 A29 2.28113 0.00019 0.00000 0.00789 0.00279 2.28391 A30 2.13905 0.00027 0.00000 0.00483 0.00001 2.13906 A31 1.92270 -0.00090 0.00000 0.00017 -0.00148 1.92122 A32 1.88935 -0.00005 0.00000 -0.00468 -0.00492 1.88443 A33 2.13050 0.00013 0.00000 0.00204 0.00143 2.13193 A34 2.26331 -0.00007 0.00000 0.00301 0.00239 2.26571 A35 1.80468 -0.00035 0.00000 -0.00564 -0.00640 1.79827 A36 2.19525 -0.00001 0.00000 -0.03023 -0.02432 2.17093 A37 1.38335 0.00008 0.00000 0.02751 0.02722 1.41057 A38 1.83324 0.00038 0.00000 0.00304 -0.00056 1.83269 A39 2.19313 -0.00027 0.00000 -0.01741 -0.01777 2.17535 A40 1.40323 -0.00092 0.00000 -0.03239 -0.03429 1.36894 A41 2.04114 -0.00001 0.00000 0.01602 0.01721 2.05835 A42 3.00550 0.00104 0.00000 0.06111 0.05985 3.06536 A43 0.96703 0.00097 0.00000 0.03969 0.04005 1.00707 A44 1.93228 -0.00002 0.00000 0.00293 0.00171 1.93399 A45 1.94969 0.00074 0.00000 0.01348 0.01439 1.96408 A46 1.89761 -0.00039 0.00000 -0.01371 -0.01342 1.88419 A47 1.88610 -0.00002 0.00000 0.01115 0.01112 1.89722 A48 1.91854 -0.00017 0.00000 -0.00995 -0.01013 1.90841 A49 1.87887 -0.00016 0.00000 -0.00430 -0.00442 1.87446 A50 1.94577 -0.00008 0.00000 -0.00121 -0.00007 1.94569 A51 1.94148 -0.00002 0.00000 -0.00512 -0.00541 1.93607 A52 1.86131 0.00012 0.00000 0.00837 0.00800 1.86932 A53 1.91782 0.00010 0.00000 0.00542 0.00457 1.92239 A54 1.92149 -0.00006 0.00000 -0.00771 -0.00753 1.91396 A55 1.87384 -0.00006 0.00000 0.00016 0.00037 1.87422 A56 1.34691 -0.00088 0.00000 -0.08799 -0.08710 1.25981 A57 1.62425 -0.00016 0.00000 -0.03751 -0.03910 1.58516 D1 -1.11631 -0.00024 0.00000 -0.00901 -0.00835 -1.12466 D2 1.78080 -0.00040 0.00000 -0.01202 -0.01155 1.76925 D3 0.50081 -0.00054 0.00000 -0.00061 -0.00106 0.49974 D4 -2.88527 -0.00070 0.00000 -0.00362 -0.00426 -2.88953 D5 -2.99365 0.00047 0.00000 0.01497 0.01534 -2.97831 D6 -0.09654 0.00032 0.00000 0.01196 0.01214 -0.08440 D7 1.19291 0.00148 0.00000 0.05623 0.05653 1.24943 D8 -0.90199 0.00129 0.00000 0.07831 0.07948 -0.82251 D9 -2.91936 0.00124 0.00000 0.04304 0.04307 -2.87629 D10 -0.93662 0.00118 0.00000 0.05355 0.05422 -0.88240 D11 -3.03152 0.00099 0.00000 0.07564 0.07717 -2.95434 D12 1.23430 0.00094 0.00000 0.04036 0.04076 1.27506 D13 -2.97755 0.00120 0.00000 0.05647 0.05673 -2.92082 D14 1.21075 0.00101 0.00000 0.07856 0.07968 1.29043 D15 -0.80663 0.00096 0.00000 0.04328 0.04328 -0.76335 D16 -0.13516 0.00074 0.00000 -0.00736 -0.00655 -0.14171 D17 -2.23809 0.00027 0.00000 -0.03259 -0.03192 -2.27001 D18 1.97414 0.00027 0.00000 -0.02666 -0.02645 1.94768 D19 1.56338 0.00017 0.00000 -0.01400 -0.01344 1.54994 D20 -0.53955 -0.00030 0.00000 -0.03924 -0.03881 -0.57836 D21 -2.61051 -0.00030 0.00000 -0.03330 -0.03334 -2.64385 D22 -2.92984 -0.00025 0.00000 -0.02509 -0.02475 -2.95459 D23 1.25042 -0.00071 0.00000 -0.05033 -0.05013 1.20030 D24 -0.82054 -0.00071 0.00000 -0.04439 -0.04465 -0.86519 D25 -0.14872 -0.00001 0.00000 0.00593 0.00563 -0.14310 D26 2.80250 -0.00031 0.00000 -0.00505 -0.00518 2.79732 D27 -3.04498 0.00017 0.00000 0.00927 0.00917 -3.03581 D28 -0.09376 -0.00013 0.00000 -0.00170 -0.00164 -0.09539 D29 1.15673 -0.00038 0.00000 -0.01916 -0.01994 1.13679 D30 -0.55032 0.00044 0.00000 -0.00300 -0.00247 -0.55279 D31 3.01854 -0.00052 0.00000 -0.03316 -0.03267 2.98587 D32 1.06355 -0.00060 0.00000 -0.03825 -0.03785 1.02570 D33 -1.79216 -0.00007 0.00000 -0.00791 -0.00886 -1.80102 D34 2.78397 0.00075 0.00000 0.00824 0.00861 2.79258 D35 0.06964 -0.00021 0.00000 -0.02192 -0.02159 0.04806 D36 -1.88534 -0.00029 0.00000 -0.02701 -0.02677 -1.91211 D37 1.30746 0.00088 0.00000 -0.00387 0.00122 1.30868 D38 -0.76178 0.00136 0.00000 0.06214 0.06314 -0.69864 D39 -2.96877 0.00056 0.00000 0.03889 0.03820 -2.93057 D40 -2.90254 0.00108 0.00000 -0.00502 0.00039 -2.90215 D41 1.31141 0.00156 0.00000 0.06099 0.06230 1.37371 D42 -0.89558 0.00076 0.00000 0.03774 0.03736 -0.85822 D43 -0.83058 0.00063 0.00000 -0.00812 -0.00374 -0.83433 D44 -2.89982 0.00111 0.00000 0.05789 0.05817 -2.84165 D45 1.17637 0.00031 0.00000 0.03464 0.03323 1.20961 D46 0.86744 -0.00020 0.00000 -0.00659 -0.00599 0.86146 D47 3.01475 -0.00014 0.00000 -0.00415 -0.00404 3.01072 D48 -1.23045 -0.00015 0.00000 -0.00176 -0.00180 -1.23225 D49 -0.86854 0.00016 0.00000 -0.00853 -0.00838 -0.87692 D50 1.27877 0.00022 0.00000 -0.00609 -0.00643 1.27234 D51 -2.96643 0.00021 0.00000 -0.00370 -0.00419 -2.97062 D52 -2.68902 0.00085 0.00000 0.02285 0.02384 -2.66518 D53 -0.54171 0.00091 0.00000 0.02530 0.02579 -0.51592 D54 1.49627 0.00089 0.00000 0.02768 0.02803 1.52430 D55 -1.24029 0.00060 0.00000 0.00774 0.00886 -1.23143 D56 0.90702 0.00066 0.00000 0.01018 0.01081 0.91783 D57 2.94501 0.00065 0.00000 0.01256 0.01304 2.95805 D58 0.20528 0.00062 0.00000 0.04593 0.04493 0.25021 D59 2.21549 0.00050 0.00000 0.03040 0.03015 2.24564 D60 -2.00652 0.00036 0.00000 0.03883 0.03748 -1.96904 D61 -2.11150 0.00072 0.00000 0.09648 0.09136 -2.02013 D62 1.10106 -0.00124 0.00000 -0.06486 -0.06713 1.03394 D63 -0.03887 -0.00013 0.00000 0.02783 0.02555 -0.01331 D64 -3.10949 -0.00210 0.00000 -0.13351 -0.13294 3.04075 D65 2.74203 0.00085 0.00000 0.03945 0.03637 2.77840 D66 -0.32859 -0.00111 0.00000 -0.12189 -0.12213 -0.45072 D67 -0.25247 -0.00160 0.00000 -0.06270 -0.06390 -0.31637 D68 2.07475 -0.00160 0.00000 -0.10018 -0.09658 1.97817 D69 -1.75837 -0.00141 0.00000 -0.08965 -0.08966 -1.84804 D70 -2.27601 0.00116 0.00000 0.07786 0.07610 -2.19990 D71 0.05121 0.00117 0.00000 0.04037 0.04342 0.09463 D72 2.50127 0.00135 0.00000 0.05090 0.05034 2.55161 D73 3.09290 0.00210 0.00000 0.09808 0.09504 -3.09524 D74 1.27859 0.00038 0.00000 0.06177 0.06009 1.33868 D75 -2.67737 0.00038 0.00000 0.02429 0.02741 -2.64997 D76 -0.22732 0.00057 0.00000 0.03482 0.03432 -0.19299 D77 0.36431 0.00132 0.00000 0.08200 0.07903 0.44334 D78 1.75417 -0.00245 0.00000 -0.08494 -0.08303 1.67115 D79 -1.82667 -0.00124 0.00000 -0.06921 -0.06800 -1.89467 D80 0.00730 -0.00109 0.00000 -0.09112 -0.09075 -0.08344 D81 3.08507 0.00068 0.00000 0.05418 0.05160 3.13667 D82 0.02387 0.00178 0.00000 0.11723 0.11879 0.14266 D83 -3.11082 0.00036 0.00000 0.06555 0.06571 -3.04511 D84 2.03525 -0.00194 0.00000 -0.12239 -0.12486 1.91038 D85 -0.04694 -0.00181 0.00000 -0.09579 -0.09863 -0.14557 D86 -2.56823 -0.00184 0.00000 -0.09013 -0.08923 -2.65746 D87 -2.37770 -0.00381 0.00000 -0.23774 -0.23962 -2.61731 D88 -1.11395 -0.00038 0.00000 -0.06549 -0.06636 -1.18031 D89 3.08705 -0.00025 0.00000 -0.03888 -0.04013 3.04693 D90 0.56576 -0.00027 0.00000 -0.03322 -0.03072 0.53504 D91 0.75629 -0.00225 0.00000 -0.18084 -0.18111 0.57518 D92 1.59441 0.00063 0.00000 0.00545 0.00665 1.60106 D93 -2.33666 0.00249 0.00000 0.13676 0.13738 -2.19928 D94 -2.13012 0.00021 0.00000 -0.03104 -0.02720 -2.15732 D95 -0.48930 -0.00024 0.00000 0.00947 0.00897 -0.48033 D96 -2.65006 -0.00023 0.00000 0.01300 0.01269 -2.63738 D97 1.57279 -0.00018 0.00000 0.01417 0.01403 1.58682 D98 1.65108 0.00066 0.00000 0.03537 0.03555 1.68663 D99 -0.50968 0.00067 0.00000 0.03890 0.03927 -0.47041 D100 -2.57002 0.00072 0.00000 0.04008 0.04062 -2.52940 D101 -2.58614 0.00036 0.00000 0.03112 0.03097 -2.55516 D102 1.53629 0.00037 0.00000 0.03465 0.03469 1.57098 D103 -0.52405 0.00042 0.00000 0.03582 0.03604 -0.48801 D104 0.50121 0.00032 0.00000 0.02138 0.02026 0.52146 D105 -1.62850 -0.00012 0.00000 0.00167 0.00096 -1.62754 D106 2.58329 0.00018 0.00000 0.00976 0.00938 2.59266 Item Value Threshold Converged? Maximum Force 0.004519 0.000450 NO RMS Force 0.000968 0.000300 NO Maximum Displacement 0.343557 0.001800 NO RMS Displacement 0.055214 0.001200 NO Predicted change in Energy=-6.450111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.905635 1.580029 -0.172746 2 6 0 -2.896513 0.924115 1.028643 3 6 0 -2.795982 -0.476306 1.053085 4 6 0 -2.880601 -1.153682 -0.124793 5 6 0 -0.976178 -0.333460 -1.065230 6 6 0 0.015001 -1.106072 -0.293150 7 8 0 0.740093 -0.183101 0.448030 8 6 0 0.350775 1.103291 0.116968 9 6 0 -0.852496 1.007785 -0.775530 10 6 0 -3.444813 0.923717 -1.457313 11 6 0 -3.752846 -0.572897 -1.221829 12 1 0 -2.829577 2.651037 -0.179219 13 1 0 -2.735515 1.483852 1.929153 14 1 0 -2.473246 -0.969152 1.949448 15 1 0 -2.667076 -2.204962 -0.165563 16 1 0 -1.396577 -0.786361 -1.929192 17 8 0 0.176036 -2.282432 -0.187306 18 8 0 0.901800 2.064768 0.554273 19 1 0 -1.020875 1.796169 -1.472679 20 1 0 -2.745581 1.011090 -2.300176 21 1 0 -4.356539 1.438049 -1.737960 22 1 0 -3.634811 -1.127354 -2.143901 23 1 0 -4.784200 -0.687851 -0.904080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368810 0.000000 3 C 2.396497 1.404238 0.000000 4 C 2.734246 2.376533 1.361394 0.000000 5 C 2.860205 3.107006 2.796310 2.276842 0.000000 6 C 3.969855 3.787573 3.179714 2.900883 1.474948 7 O 4.096989 3.845509 3.599429 3.792041 2.293066 8 C 3.303849 3.377593 3.643285 3.948945 2.285312 9 C 2.214992 2.727645 3.053441 3.034569 1.377738 10 C 1.539990 2.545704 2.946717 2.531705 2.797924 11 C 2.540361 2.835310 2.469849 1.517106 2.791369 12 H 1.073725 2.108475 3.361543 3.805450 3.623165 13 H 2.110964 1.072447 2.147876 3.346091 3.919721 14 H 3.344995 2.147440 1.072624 2.121901 3.425434 15 H 3.792508 3.357066 2.118955 1.073520 2.677882 16 H 3.310915 3.731532 3.308844 2.364975 1.062208 17 O 4.941206 4.604458 3.692364 3.258990 2.428341 18 O 3.906416 3.994157 4.514362 5.012595 3.449796 19 H 2.299753 3.245783 3.833358 3.738583 2.168718 20 H 2.208000 3.333374 3.668684 3.071930 2.542379 21 H 2.138966 3.170157 3.726932 3.390835 3.875261 22 H 3.427400 3.849500 3.368711 2.155533 2.976932 23 H 3.034326 3.145984 2.797901 2.109022 3.827870 6 7 8 9 10 6 C 0.000000 7 O 1.388158 0.000000 8 C 2.272053 1.384187 0.000000 9 C 2.335301 2.334876 1.501178 0.000000 10 C 4.176796 4.729568 4.113040 2.681791 0.000000 11 C 3.917064 4.809041 4.630518 3.333132 1.546024 12 H 4.713859 4.600904 3.549349 2.639074 2.235100 13 H 4.383112 4.129443 3.599170 3.329821 3.504997 14 H 3.352516 3.632861 3.953239 3.736391 4.016580 15 H 2.901271 4.009142 4.486846 3.739853 3.473056 16 H 2.184353 3.252763 3.287978 2.201345 2.709669 17 O 1.192040 2.264731 3.403857 3.497058 5.000286 18 O 3.399818 2.256180 1.191345 2.441955 4.923568 19 H 3.299595 3.272253 2.210991 1.065795 2.576215 20 H 4.016383 4.596591 3.929186 2.430705 1.098625 21 H 5.260264 5.777744 5.070663 3.659196 1.083764 22 H 4.092293 5.171992 5.096293 3.764642 2.171265 23 H 4.855973 5.709709 5.533416 4.283690 2.167297 11 12 13 14 15 11 C 0.000000 12 H 3.511868 0.000000 13 H 3.897931 2.411721 0.000000 14 H 3.442586 4.214731 2.467068 0.000000 15 H 2.226708 4.858736 4.242624 2.457248 0.000000 16 H 2.469399 4.114803 4.672627 4.029451 2.595570 17 O 4.407818 5.776927 5.209743 3.648166 2.844251 18 O 5.637158 3.847713 3.931643 4.747854 5.611206 19 H 3.624785 2.382276 3.822302 4.633286 4.519688 20 H 2.164816 2.682339 4.255681 4.696257 3.860792 21 H 2.162114 2.496523 4.009680 4.789404 4.312567 22 H 1.082391 4.334122 4.921066 4.257907 2.451850 23 H 1.085297 3.936260 4.115897 3.682697 2.707257 16 17 18 19 20 16 H 0.000000 17 O 2.783075 0.000000 18 O 4.424825 4.469320 0.000000 19 H 2.649344 4.440695 2.806664 0.000000 20 H 2.277778 4.883375 4.749895 2.067779 0.000000 21 H 3.707552 6.065537 5.770376 3.365305 1.758853 22 H 2.274218 4.436781 6.168519 3.978717 2.321226 23 H 3.540699 5.259315 6.483386 4.544918 2.998575 21 22 23 21 H 0.000000 22 H 2.695731 0.000000 23 H 2.323295 1.746830 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 1.447669 -1.482711 0.121566 2 6 0 1.213795 -0.966002 1.367341 3 6 0 1.104582 0.424286 1.531833 4 6 0 1.402688 1.228296 0.474433 5 6 0 -0.291529 0.551341 -0.887688 6 6 0 -1.411625 1.248868 -0.228663 7 8 0 -2.257370 0.260790 0.256515 8 6 0 -1.808136 -0.986607 -0.141182 9 6 0 -0.460997 -0.811691 -0.780054 10 6 0 2.212307 -0.695313 -0.958666 11 6 0 2.465180 0.759905 -0.501953 12 1 0 1.378630 -2.544758 -0.020472 13 1 0 0.891420 -1.620654 2.153247 14 1 0 0.619593 0.818588 2.403518 15 1 0 1.195958 2.280950 0.514770 16 1 0 0.279463 1.091357 -1.602276 17 8 0 -1.594407 2.408417 -0.021304 18 8 0 -2.426466 -1.981711 0.075007 19 1 0 -0.163294 -1.519409 -1.519261 20 1 0 1.681359 -0.675515 -1.920269 21 1 0 3.162363 -1.190157 -1.123188 22 1 0 2.517345 1.416452 -1.360903 23 1 0 3.419501 0.820949 0.011287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2599798 0.7907719 0.6142038 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.7785368754 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.56D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 0.002617 0.009357 0.013228 Ang= 1.88 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.589663114 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001867984 -0.001460774 -0.000967640 2 6 0.001042151 0.000050919 0.000311692 3 6 -0.001634754 0.000800386 -0.000263686 4 6 -0.002593409 -0.001846624 0.004574161 5 6 0.003618879 0.002489520 -0.006970648 6 6 -0.012068274 -0.002816864 0.011969148 7 8 0.004149975 -0.000579241 -0.002610276 8 6 -0.016128767 0.014299623 0.018970887 9 6 0.021667181 -0.021986989 -0.025128757 10 6 0.001776602 0.000913835 -0.000423170 11 6 0.000384282 -0.000391773 -0.001370990 12 1 -0.000000206 -0.000090297 -0.000826845 13 1 0.000323449 -0.000166197 0.000002613 14 1 0.000106119 0.000138246 -0.000152051 15 1 0.001409488 0.000592905 0.000693279 16 1 0.001731034 0.002104949 -0.002761187 17 8 0.004555834 -0.000305312 -0.004416109 18 8 0.002479620 -0.000166881 -0.003590770 19 1 0.000713977 0.001696033 0.002736853 20 1 -0.009111035 0.006621366 0.010028482 21 1 -0.000230529 0.000017381 -0.000010193 22 1 -0.000448944 -0.000166609 0.000076878 23 1 0.000125309 0.000252397 0.000128329 ------------------------------------------------------------------- Cartesian Forces: Max 0.025128757 RMS 0.006770937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003157123 RMS 0.000788418 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 --- -0.01964 0.00564 0.01008 0.01065 0.01314 Eigenvalues --- 0.01637 0.01779 0.01880 0.02083 0.02270 Eigenvalues --- 0.02941 0.03203 0.03454 0.03761 0.03799 Eigenvalues --- 0.03983 0.04228 0.04606 0.04913 0.05715 Eigenvalues --- 0.05975 0.06227 0.06484 0.06745 0.07091 Eigenvalues --- 0.07634 0.08137 0.08465 0.09517 0.09738 Eigenvalues --- 0.10061 0.11178 0.13484 0.13778 0.15361 Eigenvalues --- 0.15684 0.16312 0.19051 0.23824 0.24917 Eigenvalues --- 0.24963 0.25582 0.28946 0.30655 0.31346 Eigenvalues --- 0.33457 0.34620 0.35396 0.35553 0.35705 Eigenvalues --- 0.36421 0.36423 0.36844 0.36986 0.36987 Eigenvalues --- 0.37044 0.37433 0.38532 0.42451 0.42803 Eigenvalues --- 0.43663 1.11252 1.112681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D74 D75 A56 1 0.41015 0.37881 -0.20636 -0.18194 0.17848 D94 D69 D16 A24 D77 1 0.17067 0.16897 0.16341 -0.16269 -0.15885 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05014 -0.06454 0.00066 -0.01964 2 R2 -0.19534 0.41015 -0.00576 0.00564 3 R3 0.03364 -0.03122 -0.00085 0.01008 4 R4 0.00172 0.00233 -0.00035 0.01065 5 R5 -0.03380 0.08278 -0.00135 0.01314 6 R6 -0.00047 0.00209 0.00030 0.01637 7 R7 0.04300 -0.04990 0.00124 0.01779 8 R8 -0.00049 0.00148 -0.00050 0.01880 9 R9 -0.20459 0.37881 -0.00047 0.02083 10 R10 0.00159 -0.00689 0.00035 0.02270 11 R11 0.00173 0.00110 0.00181 0.02941 12 R12 0.11131 0.02777 0.00310 0.03203 13 R13 0.00764 0.00975 0.00317 0.03454 14 R14 0.09006 -0.05261 -0.00399 0.03761 15 R15 0.01025 -0.00235 -0.00089 0.03799 16 R16 -0.02667 -0.00935 -0.00017 0.03983 17 R17 0.00015 -0.00109 0.00033 0.04228 18 R18 -0.01423 -0.01000 0.00246 0.04606 19 R19 0.01760 0.01867 -0.00164 0.04913 20 R20 0.00025 -0.00028 -0.00091 0.05715 21 R21 0.00449 0.01729 0.00098 0.05975 22 R22 0.26121 -0.01219 -0.00031 0.06227 23 R23 -0.00220 0.00521 -0.00041 0.06484 24 R24 0.03446 -0.02135 -0.00191 0.06745 25 R25 -0.00053 -0.00557 -0.00077 0.07091 26 R26 0.00031 0.00232 -0.00022 0.07634 27 R27 -0.00149 0.00011 0.00205 0.08137 28 A1 0.03161 -0.03699 -0.00033 0.08465 29 A2 -0.02356 0.02325 0.00007 0.09517 30 A3 -0.01398 -0.00965 -0.00060 0.09738 31 A4 0.07671 -0.06206 0.00057 0.10061 32 A5 -0.00071 -0.02315 -0.00012 0.11178 33 A6 0.00212 0.02714 -0.00145 0.13484 34 A7 -0.00779 0.01382 0.00021 0.13778 35 A8 -0.00038 -0.00537 0.00003 0.15361 36 A9 0.01141 -0.00795 -0.00017 0.15684 37 A10 -0.01483 0.00517 -0.00034 0.16312 38 A11 0.01478 -0.01099 -0.00193 0.19051 39 A12 0.00241 0.00118 -0.00169 0.23824 40 A13 0.04863 -0.03992 -0.00077 0.24917 41 A14 -0.01464 0.01065 -0.00032 0.24963 42 A15 -0.01331 0.00701 0.00106 0.25582 43 A16 0.05139 -0.05775 0.00043 0.28946 44 A17 0.04112 -0.02317 0.00061 0.30655 45 A18 0.01153 -0.02575 -0.00137 0.31346 46 A19 -0.01151 0.01725 -0.00149 0.33457 47 A20 0.04319 -0.02134 0.00010 0.34620 48 A21 0.00284 -0.00250 -0.00011 0.35396 49 A22 -0.03632 0.01552 -0.00002 0.35553 50 A23 -0.00562 -0.00175 0.00015 0.35705 51 A24 0.15252 -0.16269 0.00004 0.36421 52 A25 -0.00568 0.00716 -0.00031 0.36423 53 A26 0.00898 0.02074 0.00038 0.36844 54 A27 -0.05034 0.03517 -0.00010 0.36986 55 A28 0.01641 0.00226 -0.00015 0.36987 56 A29 -0.00974 -0.01224 0.00078 0.37044 57 A30 -0.00451 0.00845 -0.00129 0.37433 58 A31 -0.00128 -0.00801 -0.00001 0.38532 59 A32 0.03332 0.00379 0.00028 0.42451 60 A33 -0.01557 0.00776 -0.00076 0.42803 61 A34 -0.01823 -0.01376 0.00086 0.43663 62 A35 0.00782 -0.03020 -0.00037 1.11252 63 A36 -0.01692 0.03592 0.00049 1.11268 64 A37 0.14790 -0.13026 0.000001000.00000 65 A38 -0.04475 -0.00116 0.000001000.00000 66 A39 -0.05844 0.05517 0.000001000.00000 67 A40 0.03197 -0.02537 0.000001000.00000 68 A41 0.00113 0.04381 0.000001000.00000 69 A42 0.02775 0.03482 0.000001000.00000 70 A43 0.02549 -0.00864 0.000001000.00000 71 A44 -0.00305 0.00257 0.000001000.00000 72 A45 0.00365 0.02274 0.000001000.00000 73 A46 -0.00279 -0.01487 0.000001000.00000 74 A47 0.00182 0.01211 0.000001000.00000 75 A48 -0.00326 -0.00141 0.000001000.00000 76 A49 0.00360 -0.02268 0.000001000.00000 77 A50 0.00336 0.00742 0.000001000.00000 78 A51 -0.00574 0.00904 0.000001000.00000 79 A52 0.00074 -0.02090 0.000001000.00000 80 A53 -0.00339 0.01312 0.000001000.00000 81 A54 0.00290 -0.00206 0.000001000.00000 82 A55 0.00234 -0.00833 0.000001000.00000 83 A56 -0.15408 0.17848 0.000001000.00000 84 A57 -0.11132 0.10055 0.000001000.00000 85 D1 0.00801 -0.04150 0.000001000.00000 86 D2 0.02431 -0.04040 0.000001000.00000 87 D3 0.11576 -0.13529 0.000001000.00000 88 D4 0.13206 -0.13419 0.000001000.00000 89 D5 -0.00647 0.01074 0.000001000.00000 90 D6 0.00983 0.01184 0.000001000.00000 91 D7 -0.02354 0.02852 0.000001000.00000 92 D8 0.04147 0.03456 0.000001000.00000 93 D9 -0.05867 0.06419 0.000001000.00000 94 D10 -0.01083 0.01464 0.000001000.00000 95 D11 0.05419 0.02067 0.000001000.00000 96 D12 -0.04596 0.05031 0.000001000.00000 97 D13 -0.02911 0.00193 0.000001000.00000 98 D14 0.03590 0.00797 0.000001000.00000 99 D15 -0.06424 0.03760 0.000001000.00000 100 D16 -0.16352 0.16341 0.000001000.00000 101 D17 -0.16624 0.12982 0.000001000.00000 102 D18 -0.17104 0.15395 0.000001000.00000 103 D19 -0.07947 0.08219 0.000001000.00000 104 D20 -0.08219 0.04859 0.000001000.00000 105 D21 -0.08699 0.07273 0.000001000.00000 106 D22 -0.04133 0.02741 0.000001000.00000 107 D23 -0.04405 -0.00618 0.000001000.00000 108 D24 -0.04885 0.01795 0.000001000.00000 109 D25 0.02607 0.00300 0.000001000.00000 110 D26 0.03931 -0.02234 0.000001000.00000 111 D27 0.01139 0.00151 0.000001000.00000 112 D28 0.02463 -0.02383 0.000001000.00000 113 D29 -0.03082 0.03554 0.000001000.00000 114 D30 -0.10217 0.08220 0.000001000.00000 115 D31 0.01058 -0.01915 0.000001000.00000 116 D32 -0.02754 0.03012 0.000001000.00000 117 D33 -0.04568 0.06266 0.000001000.00000 118 D34 -0.11702 0.10932 0.000001000.00000 119 D35 -0.00428 0.00796 0.000001000.00000 120 D36 -0.04240 0.05724 0.000001000.00000 121 D37 -0.04195 0.02209 0.000001000.00000 122 D38 -0.01654 0.00737 0.000001000.00000 123 D39 -0.01412 0.02524 0.000001000.00000 124 D40 -0.04400 0.02417 0.000001000.00000 125 D41 -0.01859 0.00945 0.000001000.00000 126 D42 -0.01617 0.02732 0.000001000.00000 127 D43 -0.04504 0.03301 0.000001000.00000 128 D44 -0.01963 0.01829 0.000001000.00000 129 D45 -0.01720 0.03616 0.000001000.00000 130 D46 0.04310 -0.03672 0.000001000.00000 131 D47 0.03698 -0.00798 0.000001000.00000 132 D48 0.03712 -0.02532 0.000001000.00000 133 D49 -0.03301 0.02013 0.000001000.00000 134 D50 -0.03912 0.04887 0.000001000.00000 135 D51 -0.03898 0.03153 0.000001000.00000 136 D52 -0.06662 0.05927 0.000001000.00000 137 D53 -0.07273 0.08801 0.000001000.00000 138 D54 -0.07259 0.07067 0.000001000.00000 139 D55 -0.03520 0.03862 0.000001000.00000 140 D56 -0.04132 0.06735 0.000001000.00000 141 D57 -0.04118 0.05001 0.000001000.00000 142 D58 -0.00991 0.02185 0.000001000.00000 143 D59 -0.00121 0.02132 0.000001000.00000 144 D60 -0.02021 0.04308 0.000001000.00000 145 D61 0.00132 -0.03053 0.000001000.00000 146 D62 0.03001 -0.05013 0.000001000.00000 147 D63 -0.02408 -0.02270 0.000001000.00000 148 D64 0.00461 -0.04229 0.000001000.00000 149 D65 -0.15438 0.14413 0.000001000.00000 150 D66 -0.12569 0.12454 0.000001000.00000 151 D67 0.01403 -0.00089 0.000001000.00000 152 D68 -0.02581 0.02353 0.000001000.00000 153 D69 -0.16164 0.16897 0.000001000.00000 154 D70 0.06223 -0.02177 0.000001000.00000 155 D71 0.02239 0.00265 0.000001000.00000 156 D72 -0.11343 0.14809 0.000001000.00000 157 D73 0.05233 0.02574 0.000001000.00000 158 D74 0.19320 -0.20636 0.000001000.00000 159 D75 0.15336 -0.18194 0.000001000.00000 160 D76 0.01754 -0.03649 0.000001000.00000 161 D77 0.18330 -0.15885 0.000001000.00000 162 D78 0.03682 -0.06862 0.000001000.00000 163 D79 -0.10735 0.12644 0.000001000.00000 164 D80 0.01262 0.03380 0.000001000.00000 165 D81 -0.01267 0.05262 0.000001000.00000 166 D82 0.00546 -0.03352 0.000001000.00000 167 D83 -0.00484 -0.07955 0.000001000.00000 168 D84 -0.05801 -0.00175 0.000001000.00000 169 D85 -0.01664 0.01719 0.000001000.00000 170 D86 0.13446 -0.12348 0.000001000.00000 171 D87 -0.21440 -0.00434 0.000001000.00000 172 D88 -0.04693 0.04816 0.000001000.00000 173 D89 -0.00556 0.06710 0.000001000.00000 174 D90 0.14554 -0.07357 0.000001000.00000 175 D91 -0.20332 0.04557 0.000001000.00000 176 D92 -0.04820 0.03010 0.000001000.00000 177 D93 0.14087 0.04688 0.000001000.00000 178 D94 -0.22449 0.17067 0.000001000.00000 179 D95 0.08573 -0.08308 0.000001000.00000 180 D96 0.09317 -0.10929 0.000001000.00000 181 D97 0.09060 -0.10573 0.000001000.00000 182 D98 0.08956 -0.04436 0.000001000.00000 183 D99 0.09700 -0.07056 0.000001000.00000 184 D100 0.09442 -0.06701 0.000001000.00000 185 D101 0.09308 -0.06546 0.000001000.00000 186 D102 0.10052 -0.09166 0.000001000.00000 187 D103 0.09794 -0.08811 0.000001000.00000 188 D104 0.01248 0.01544 0.000001000.00000 189 D105 0.01260 -0.01187 0.000001000.00000 190 D106 0.01350 -0.00418 0.000001000.00000 RFO step: Lambda0=2.236812653D-05 Lambda=-4.82457065D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02559810 RMS(Int)= 0.00750506 Iteration 2 RMS(Cart)= 0.00594008 RMS(Int)= 0.00097963 Iteration 3 RMS(Cart)= 0.00014673 RMS(Int)= 0.00091328 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00091328 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58668 0.00024 0.00000 0.00149 0.00205 2.58873 R2 4.18573 0.00065 0.00000 -0.00149 -0.00269 4.18304 R3 2.91016 -0.00119 0.00000 -0.00522 -0.00384 2.90632 R4 2.02905 -0.00009 0.00000 -0.00036 -0.00036 2.02869 R5 2.65363 -0.00072 0.00000 -0.00536 -0.00489 2.64874 R6 2.02663 -0.00004 0.00000 -0.00018 -0.00018 2.02645 R7 2.57266 -0.00049 0.00000 0.00180 0.00165 2.57431 R8 2.02697 -0.00016 0.00000 -0.00035 -0.00035 2.02661 R9 4.30261 0.00113 0.00000 0.01084 0.01046 4.31307 R10 2.86691 0.00073 0.00000 0.00375 0.00379 2.87071 R11 2.02866 -0.00033 0.00000 -0.00145 -0.00145 2.02721 R12 4.46916 0.00228 0.00000 0.14344 0.14297 4.61213 R13 2.78725 0.00091 0.00000 0.00224 0.00272 2.78997 R14 2.60355 -0.00070 0.00000 -0.00328 -0.00138 2.60217 R15 2.00728 -0.00003 0.00000 0.00076 0.00127 2.00855 R16 2.62324 0.00101 0.00000 0.00597 0.00518 2.62842 R17 2.25263 0.00052 0.00000 0.00088 0.00088 2.25351 R18 2.61573 0.00168 0.00000 0.00509 0.00418 2.61991 R19 2.83682 -0.00035 0.00000 -0.00577 -0.00577 2.83105 R20 2.25131 -0.00031 0.00000 -0.00026 -0.00026 2.25105 R21 2.01406 -0.00065 0.00000 -0.00143 -0.00143 2.01263 R22 4.59337 0.00078 0.00000 0.08105 0.08022 4.67359 R23 2.92156 0.00002 0.00000 0.00400 0.00350 2.92506 R24 2.07610 -0.00145 0.00000 -0.00193 0.00042 2.07652 R25 2.04802 0.00020 0.00000 0.00155 0.00155 2.04957 R26 2.04542 -0.00003 0.00000 -0.00065 -0.00065 2.04477 R27 2.05091 -0.00011 0.00000 0.00004 0.00004 2.05095 A1 1.67989 -0.00023 0.00000 -0.01144 -0.01138 1.66851 A2 2.12967 0.00042 0.00000 0.00539 0.00538 2.13505 A3 2.07464 -0.00003 0.00000 0.00225 0.00207 2.07670 A4 1.55823 0.00039 0.00000 0.01952 0.01897 1.57719 A5 1.76236 -0.00024 0.00000 -0.00781 -0.00760 1.75476 A6 2.03183 -0.00036 0.00000 -0.00758 -0.00730 2.02453 A7 2.08706 0.00013 0.00000 -0.00366 -0.00341 2.08365 A8 2.08045 0.00007 0.00000 0.00157 0.00143 2.08189 A9 2.08880 -0.00019 0.00000 0.00042 0.00026 2.08906 A10 2.06769 -0.00022 0.00000 0.00067 0.00013 2.06782 A11 2.08784 0.00004 0.00000 -0.00335 -0.00320 2.08464 A12 2.10960 0.00013 0.00000 -0.00166 -0.00153 2.10807 A13 1.69727 0.00014 0.00000 0.01316 0.01365 1.71092 A14 2.06110 0.00011 0.00000 -0.00335 -0.00304 2.05806 A15 2.10337 -0.00010 0.00000 -0.00397 -0.00368 2.09968 A16 2.14580 -0.00011 0.00000 -0.00156 -0.00195 2.14385 A17 1.61512 -0.00029 0.00000 -0.00768 -0.00866 1.60646 A18 1.74236 -0.00022 0.00000 -0.02186 -0.02145 1.72091 A19 2.05081 0.00013 0.00000 0.01375 0.01306 2.06387 A20 1.31771 -0.00033 0.00000 -0.01359 -0.01365 1.30406 A21 1.56911 0.00012 0.00000 0.00328 0.00334 1.57245 A22 1.72862 -0.00117 0.00000 -0.08961 -0.08983 1.63880 A23 1.91659 -0.00007 0.00000 -0.01000 -0.01102 1.90556 A24 1.42156 0.00067 0.00000 0.06986 0.07037 1.49192 A25 1.91724 0.00039 0.00000 -0.00343 -0.00427 1.91297 A26 2.05826 -0.00006 0.00000 0.02207 0.02303 2.08129 A27 2.24163 -0.00018 0.00000 -0.00999 -0.01044 2.23119 A28 1.85691 -0.00047 0.00000 -0.00067 -0.00190 1.85501 A29 2.28391 0.00115 0.00000 0.01154 0.00755 2.29146 A30 2.13906 -0.00029 0.00000 0.00015 -0.00386 2.13520 A31 1.92122 -0.00012 0.00000 0.00056 0.00136 1.92258 A32 1.88443 -0.00014 0.00000 -0.00326 -0.00351 1.88092 A33 2.13193 0.00005 0.00000 0.00280 0.00094 2.13287 A34 2.26571 0.00017 0.00000 0.00470 0.00284 2.26854 A35 1.79827 -0.00034 0.00000 -0.00669 -0.00734 1.79093 A36 2.17093 0.00074 0.00000 -0.00317 -0.00004 2.17089 A37 1.41057 -0.00003 0.00000 0.00960 0.00957 1.42014 A38 1.83269 0.00047 0.00000 0.00535 0.00427 1.83696 A39 2.17535 0.00056 0.00000 0.00639 0.00617 2.18152 A40 1.36894 -0.00009 0.00000 -0.02685 -0.02780 1.34115 A41 2.05835 -0.00122 0.00000 -0.01123 -0.01141 2.04694 A42 3.06536 -0.00041 0.00000 0.03440 0.03352 3.09888 A43 1.00707 0.00080 0.00000 0.04523 0.04501 1.05208 A44 1.93399 -0.00021 0.00000 -0.00241 -0.00308 1.93091 A45 1.96408 -0.00002 0.00000 -0.00130 -0.00074 1.96334 A46 1.88419 0.00008 0.00000 -0.00086 -0.00069 1.88350 A47 1.89722 0.00029 0.00000 0.01212 0.01217 1.90939 A48 1.90841 -0.00004 0.00000 -0.00167 -0.00167 1.90674 A49 1.87446 -0.00010 0.00000 -0.00622 -0.00636 1.86810 A50 1.94569 -0.00010 0.00000 -0.00244 -0.00182 1.94387 A51 1.93607 0.00021 0.00000 0.00573 0.00556 1.94163 A52 1.86932 -0.00011 0.00000 -0.00318 -0.00343 1.86589 A53 1.92239 0.00001 0.00000 0.00704 0.00652 1.92891 A54 1.91396 0.00005 0.00000 -0.00655 -0.00643 1.90753 A55 1.87422 -0.00006 0.00000 -0.00105 -0.00092 1.87329 A56 1.25981 -0.00046 0.00000 -0.05934 -0.05922 1.20059 A57 1.58516 0.00037 0.00000 -0.01614 -0.01716 1.56800 D1 -1.12466 -0.00046 0.00000 -0.01524 -0.01483 -1.13949 D2 1.76925 -0.00044 0.00000 -0.02275 -0.02243 1.74682 D3 0.49974 -0.00008 0.00000 0.00149 0.00127 0.50101 D4 -2.88953 -0.00006 0.00000 -0.00602 -0.00633 -2.89586 D5 -2.97831 -0.00003 0.00000 0.00024 0.00041 -2.97790 D6 -0.08440 -0.00001 0.00000 -0.00727 -0.00720 -0.09159 D7 1.24943 0.00063 0.00000 0.05204 0.05224 1.30168 D8 -0.82251 -0.00017 0.00000 0.05281 0.05307 -0.76944 D9 -2.87629 0.00122 0.00000 0.06051 0.06045 -2.81584 D10 -0.88240 0.00018 0.00000 0.04486 0.04523 -0.83717 D11 -2.95434 -0.00062 0.00000 0.04562 0.04606 -2.90828 D12 1.27506 0.00076 0.00000 0.05333 0.05344 1.32850 D13 -2.92082 0.00048 0.00000 0.04915 0.04938 -2.87143 D14 1.29043 -0.00032 0.00000 0.04991 0.05021 1.34064 D15 -0.76335 0.00106 0.00000 0.05761 0.05759 -0.70576 D16 -0.14171 0.00012 0.00000 -0.00995 -0.00956 -0.15127 D17 -2.27001 -0.00008 0.00000 -0.02294 -0.02254 -2.29256 D18 1.94768 0.00000 0.00000 -0.01394 -0.01383 1.93385 D19 1.54994 0.00013 0.00000 -0.01085 -0.01062 1.53932 D20 -0.57836 -0.00008 0.00000 -0.02384 -0.02361 -0.60196 D21 -2.64385 0.00001 0.00000 -0.01484 -0.01489 -2.65874 D22 -2.95459 0.00002 0.00000 -0.01043 -0.01033 -2.96492 D23 1.20030 -0.00019 0.00000 -0.02343 -0.02331 1.17698 D24 -0.86519 -0.00010 0.00000 -0.01443 -0.01460 -0.87980 D25 -0.14310 0.00022 0.00000 0.01428 0.01417 -0.12893 D26 2.79732 -0.00004 0.00000 -0.00979 -0.00981 2.78751 D27 -3.03581 0.00016 0.00000 0.02166 0.02164 -3.01418 D28 -0.09539 -0.00010 0.00000 -0.00241 -0.00234 -0.09774 D29 1.13679 -0.00020 0.00000 -0.01967 -0.02023 1.11656 D30 -0.55279 0.00003 0.00000 -0.01747 -0.01720 -0.56998 D31 2.98587 -0.00040 0.00000 -0.03853 -0.03822 2.94765 D32 1.02570 -0.00039 0.00000 -0.03828 -0.03799 0.98772 D33 -1.80102 0.00008 0.00000 0.00490 0.00428 -1.79675 D34 2.79258 0.00031 0.00000 0.00710 0.00731 2.79989 D35 0.04806 -0.00012 0.00000 -0.01396 -0.01371 0.03434 D36 -1.91211 -0.00011 0.00000 -0.01371 -0.01348 -1.92559 D37 1.30868 0.00036 0.00000 0.00312 0.00606 1.31474 D38 -0.69864 0.00050 0.00000 0.05266 0.05304 -0.64560 D39 -2.93057 0.00047 0.00000 0.04050 0.04030 -2.89027 D40 -2.90215 0.00045 0.00000 0.00000 0.00309 -2.89907 D41 1.37371 0.00058 0.00000 0.04955 0.05006 1.42378 D42 -0.85822 0.00055 0.00000 0.03738 0.03732 -0.82089 D43 -0.83433 0.00048 0.00000 0.00924 0.01176 -0.82257 D44 -2.84165 0.00062 0.00000 0.05878 0.05873 -2.78292 D45 1.20961 0.00059 0.00000 0.04662 0.04599 1.25560 D46 0.86146 -0.00006 0.00000 0.00744 0.00774 0.86920 D47 3.01072 0.00003 0.00000 0.01891 0.01890 3.02961 D48 -1.23225 0.00001 0.00000 0.01887 0.01877 -1.21347 D49 -0.87692 -0.00008 0.00000 -0.00291 -0.00269 -0.87961 D50 1.27234 0.00001 0.00000 0.00855 0.00846 1.28081 D51 -2.97062 -0.00001 0.00000 0.00852 0.00834 -2.96228 D52 -2.66518 0.00031 0.00000 0.02394 0.02458 -2.64060 D53 -0.51592 0.00040 0.00000 0.03541 0.03574 -0.48019 D54 1.52430 0.00038 0.00000 0.03537 0.03561 1.55991 D55 -1.23143 0.00022 0.00000 0.01559 0.01623 -1.21520 D56 0.91783 0.00031 0.00000 0.02706 0.02738 0.94521 D57 2.95805 0.00029 0.00000 0.02702 0.02726 2.98531 D58 0.25021 0.00054 0.00000 0.04763 0.04722 0.29743 D59 2.24564 0.00048 0.00000 0.03555 0.03556 2.28120 D60 -1.96904 0.00062 0.00000 0.05085 0.05021 -1.91883 D61 -2.02013 -0.00199 0.00000 -0.01124 -0.01410 -2.03423 D62 1.03394 0.00316 0.00000 0.13441 0.13310 1.16703 D63 -0.01331 -0.00249 0.00000 -0.06592 -0.06698 -0.08030 D64 3.04075 0.00266 0.00000 0.07972 0.08021 3.12097 D65 2.77840 -0.00213 0.00000 -0.04677 -0.04784 2.73056 D66 -0.45072 0.00301 0.00000 0.09888 0.09935 -0.35137 D67 -0.31637 -0.00067 0.00000 -0.05243 -0.05270 -0.36907 D68 1.97817 0.00026 0.00000 -0.05698 -0.05455 1.92362 D69 -1.84804 -0.00051 0.00000 -0.06101 -0.06071 -1.90875 D70 -2.19990 0.00055 0.00000 0.05933 0.05841 -2.14150 D71 0.09463 0.00148 0.00000 0.05478 0.05655 0.15119 D72 2.55161 0.00071 0.00000 0.05075 0.05039 2.60200 D73 -3.09524 0.00128 0.00000 0.08374 0.08198 -3.01326 D74 1.33868 0.00009 0.00000 0.02909 0.02837 1.36705 D75 -2.64997 0.00102 0.00000 0.02454 0.02651 -2.62345 D76 -0.19299 0.00026 0.00000 0.02051 0.02035 -0.17264 D77 0.44334 0.00082 0.00000 0.05351 0.05194 0.49528 D78 1.67115 -0.00098 0.00000 -0.06779 -0.06649 1.60466 D79 -1.89467 -0.00041 0.00000 -0.04106 -0.04002 -1.93470 D80 -0.08344 0.00257 0.00000 0.04904 0.04908 -0.03436 D81 3.13667 -0.00213 0.00000 -0.08234 -0.08250 3.05417 D82 0.14266 -0.00175 0.00000 -0.01692 -0.01589 0.12676 D83 -3.04511 -0.00007 0.00000 0.07062 0.07063 -2.97448 D84 1.91038 0.00055 0.00000 -0.03136 -0.03287 1.87751 D85 -0.14557 0.00011 0.00000 -0.02491 -0.02661 -0.17218 D86 -2.65746 0.00004 0.00000 -0.02887 -0.02861 -2.68606 D87 -2.61731 -0.00091 0.00000 -0.14729 -0.14811 -2.76542 D88 -1.18031 -0.00129 0.00000 -0.12778 -0.12833 -1.30863 D89 3.04693 -0.00174 0.00000 -0.12133 -0.12206 2.92487 D90 0.53504 -0.00181 0.00000 -0.12529 -0.12407 0.41098 D91 0.57518 -0.00275 0.00000 -0.24371 -0.24356 0.33162 D92 1.60106 -0.00001 0.00000 0.00922 0.00982 1.61088 D93 -2.19928 0.00107 0.00000 0.12569 0.12583 -2.07345 D94 -2.15732 0.00008 0.00000 0.00096 0.00266 -2.15466 D95 -0.48033 0.00015 0.00000 0.00513 0.00488 -0.47545 D96 -2.63738 -0.00006 0.00000 -0.00555 -0.00569 -2.64307 D97 1.58682 -0.00002 0.00000 -0.00452 -0.00455 1.58227 D98 1.68663 0.00018 0.00000 0.01024 0.01031 1.69694 D99 -0.47041 -0.00003 0.00000 -0.00044 -0.00026 -0.47067 D100 -2.52940 0.00001 0.00000 0.00059 0.00088 -2.52852 D101 -2.55516 0.00020 0.00000 0.00871 0.00865 -2.54652 D102 1.57098 -0.00001 0.00000 -0.00197 -0.00193 1.56905 D103 -0.48801 0.00003 0.00000 -0.00094 -0.00079 -0.48879 D104 0.52146 0.00007 0.00000 0.01065 0.01003 0.53149 D105 -1.62754 0.00014 0.00000 0.00592 0.00569 -1.62186 D106 2.59266 0.00009 0.00000 0.00483 0.00468 2.59735 Item Value Threshold Converged? Maximum Force 0.003157 0.000450 NO RMS Force 0.000788 0.000300 NO Maximum Displacement 0.142133 0.001800 NO RMS Displacement 0.031401 0.001200 NO Predicted change in Energy=-3.255217D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.913313 1.575284 -0.188121 2 6 0 -2.892507 0.932915 1.021647 3 6 0 -2.784573 -0.464133 1.056750 4 6 0 -2.857210 -1.150939 -0.117470 5 6 0 -0.975665 -0.308153 -1.096631 6 6 0 -0.060213 -1.117220 -0.267731 7 8 0 0.682817 -0.215318 0.486639 8 6 0 0.331560 1.085121 0.158644 9 6 0 -0.848436 1.021555 -0.762197 10 6 0 -3.456953 0.909664 -1.463548 11 6 0 -3.745189 -0.590752 -1.215372 12 1 0 -2.842648 2.646274 -0.209750 13 1 0 -2.721376 1.501537 1.914578 14 1 0 -2.443946 -0.944166 1.953223 15 1 0 -2.603141 -2.192601 -0.151879 16 1 0 -1.361556 -0.719891 -1.997338 17 8 0 0.128769 -2.293818 -0.223285 18 8 0 0.946982 2.026900 0.550149 19 1 0 -0.988019 1.836301 -1.433770 20 1 0 -2.772080 1.013545 -2.316557 21 1 0 -4.379829 1.411046 -1.734172 22 1 0 -3.637458 -1.154440 -2.132690 23 1 0 -4.771372 -0.708442 -0.882186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369894 0.000000 3 C 2.392802 1.401651 0.000000 4 C 2.727716 2.375138 1.362266 0.000000 5 C 2.850825 3.114745 2.816652 2.282380 0.000000 6 C 3.923787 3.726586 3.098857 2.801233 1.476387 7 O 4.073537 3.793101 3.522745 3.711081 2.294760 8 C 3.299955 3.341040 3.594032 3.904415 2.285993 9 C 2.213571 2.714440 3.043758 3.028295 1.377009 10 C 1.537956 2.548595 2.948104 2.533319 2.788278 11 C 2.537513 2.837760 2.470092 1.519114 2.786436 12 H 1.073536 2.110551 3.358873 3.798362 3.605665 13 H 2.112729 1.072354 2.145629 3.344144 3.922991 14 H 3.339654 2.143006 1.072438 2.121629 3.444121 15 H 3.780805 3.351082 2.116909 1.072752 2.663153 16 H 3.308934 3.766942 3.379030 2.440633 1.062880 17 O 4.921936 4.592360 3.670668 3.198975 2.434209 18 O 3.956119 4.020049 4.515130 5.001625 3.443970 19 H 2.307927 3.236086 3.836964 3.761665 2.170829 20 H 2.205841 3.341348 3.682782 3.086781 2.542087 21 H 2.137269 3.167850 3.721610 3.390554 3.866579 22 H 3.428867 3.855106 3.372901 2.160997 2.979054 23 H 3.024817 3.138275 2.786849 2.108224 3.822775 6 7 8 9 10 6 C 0.000000 7 O 1.390897 0.000000 8 C 2.277189 1.386399 0.000000 9 C 2.332413 2.331133 1.498125 0.000000 10 C 4.132322 4.712378 4.124939 2.703474 0.000000 11 C 3.841126 4.758680 4.616964 3.346054 1.547876 12 H 4.680726 4.593753 3.556474 2.630929 2.228271 13 H 4.324598 4.071256 3.546423 3.302031 3.507581 14 H 3.262632 3.529693 3.878395 3.712575 4.017113 15 H 2.763395 3.887786 4.410483 3.712449 3.474698 16 H 2.200660 3.256408 3.282220 2.195791 2.707595 17 O 1.192506 2.265199 3.406497 3.498150 4.965677 18 O 3.401303 2.258618 1.191204 2.440594 4.969692 19 H 3.308135 3.269373 2.200305 1.065038 2.637267 20 H 4.011492 4.615660 3.970431 2.473156 1.098847 21 H 5.215522 5.762590 5.087845 3.683365 1.084584 22 H 4.034370 5.138833 5.100877 3.793659 2.177352 23 H 4.768614 5.644912 5.508186 4.289139 2.164243 11 12 13 14 15 11 C 0.000000 12 H 3.507733 0.000000 13 H 3.901596 2.416174 0.000000 14 H 3.443564 4.210543 2.461691 0.000000 15 H 2.236340 4.845145 4.234487 2.452629 0.000000 16 H 2.511943 4.089030 4.699674 4.102292 2.667608 17 O 4.346519 5.764894 5.205622 3.630098 2.734717 18 O 5.655585 3.914379 3.948990 4.721678 5.558814 19 H 3.679711 2.365148 3.785238 4.617622 4.525917 20 H 2.175619 2.666349 4.259484 4.708643 3.872176 21 H 2.163126 2.492504 4.008994 4.784511 4.318165 22 H 1.082046 4.332995 4.926844 4.261850 2.463981 23 H 1.085318 3.927629 4.111980 3.675870 2.727142 16 17 18 19 20 16 H 0.000000 17 O 2.800996 0.000000 18 O 4.400443 4.465006 0.000000 19 H 2.644099 4.446389 2.777857 0.000000 20 H 2.257494 4.871895 4.803781 2.153860 0.000000 21 H 3.704069 6.027956 5.828578 3.431540 1.755573 22 H 2.320966 4.373611 6.191578 4.056175 2.341548 23 H 3.587554 5.192201 6.498712 4.592791 3.003303 21 22 23 21 H 0.000000 22 H 2.700306 0.000000 23 H 2.317631 1.745977 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 1.441678 -1.490524 0.112293 2 6 0 1.187834 -0.989596 1.361791 3 6 0 1.075707 0.396492 1.537334 4 6 0 1.374069 1.210544 0.486587 5 6 0 -0.283233 0.527685 -0.926322 6 6 0 -1.341237 1.257891 -0.200274 7 8 0 -2.216350 0.293220 0.287765 8 6 0 -1.808869 -0.969147 -0.115337 9 6 0 -0.473196 -0.828181 -0.779029 10 6 0 2.221714 -0.696739 -0.949196 11 6 0 2.457179 0.758757 -0.478020 12 1 0 1.376096 -2.550214 -0.046560 13 1 0 0.847214 -1.652028 2.133221 14 1 0 0.568517 0.779097 2.401333 15 1 0 1.131846 2.254880 0.525137 16 1 0 0.269540 1.030282 -1.682332 17 8 0 -1.534777 2.425800 -0.056741 18 8 0 -2.488700 -1.935066 0.038923 19 1 0 -0.206841 -1.564236 -1.501237 20 1 0 1.714471 -0.687301 -1.923917 21 1 0 3.179285 -1.184994 -1.094062 22 1 0 2.528896 1.425418 -1.327280 23 1 0 3.399721 0.814373 0.057177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2628979 0.7976629 0.6197653 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.3553244717 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.54D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.001031 0.002586 0.005912 Ang= -0.75 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.591457292 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002084120 0.000705515 -0.000088989 2 6 0.000393762 0.001647694 -0.001240264 3 6 0.000453058 -0.001659727 -0.000880764 4 6 -0.003243759 -0.000497718 0.002714605 5 6 0.000569924 0.002890505 0.003060320 6 6 0.007246829 -0.000340229 -0.007803372 7 8 -0.003210203 -0.000004269 0.004415489 8 6 -0.007875393 0.010622916 0.010508342 9 6 0.017931878 -0.020221198 -0.023995899 10 6 0.001508094 0.000570130 -0.000306916 11 6 0.000042215 -0.000212432 -0.000650595 12 1 0.000047077 0.000191432 -0.000089502 13 1 -0.000256017 0.000107436 0.000021063 14 1 -0.000279835 -0.000233645 0.000208014 15 1 -0.000424796 -0.000084556 0.000056502 16 1 0.000624533 -0.000089678 -0.000264746 17 8 -0.002543163 0.000207699 0.001948476 18 8 -0.001534568 -0.000229324 0.000678708 19 1 0.000290618 0.001222752 0.000633060 20 1 -0.007939911 0.005369876 0.010559677 21 1 0.000003368 -0.000178439 0.000516739 22 1 0.000345531 0.000021036 0.000105211 23 1 -0.000065123 0.000194226 -0.000105160 ------------------------------------------------------------------- Cartesian Forces: Max 0.023995899 RMS 0.005393496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002410750 RMS 0.000583337 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 --- -0.01938 0.00566 0.01011 0.01043 0.01325 Eigenvalues --- 0.01644 0.01799 0.01891 0.02093 0.02295 Eigenvalues --- 0.02997 0.03339 0.03572 0.03828 0.03959 Eigenvalues --- 0.04212 0.04284 0.04716 0.05038 0.05750 Eigenvalues --- 0.05982 0.06251 0.06556 0.06891 0.07084 Eigenvalues --- 0.07621 0.08214 0.08474 0.09484 0.09791 Eigenvalues --- 0.10104 0.11204 0.13470 0.13655 0.15283 Eigenvalues --- 0.15627 0.16327 0.19161 0.23949 0.24959 Eigenvalues --- 0.25004 0.25618 0.28942 0.30657 0.31384 Eigenvalues --- 0.33257 0.34735 0.35396 0.35553 0.35705 Eigenvalues --- 0.36421 0.36423 0.36789 0.36986 0.36988 Eigenvalues --- 0.37067 0.37437 0.38519 0.42465 0.42829 Eigenvalues --- 0.43619 1.11255 1.112711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D74 D75 D94 1 0.40462 0.37656 -0.19897 -0.17548 0.17214 D16 A56 D69 D72 D18 1 0.16263 0.16195 0.15713 0.15705 0.15221 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05186 -0.06372 0.00228 -0.01938 2 R2 -0.20436 0.40462 -0.00123 0.00566 3 R3 0.03652 -0.03071 0.00064 0.01011 4 R4 0.00182 0.00229 -0.00011 0.01043 5 R5 -0.03397 0.08214 -0.00007 0.01325 6 R6 -0.00047 0.00206 0.00029 0.01644 7 R7 0.04485 -0.04919 -0.00026 0.01799 8 R8 -0.00049 0.00147 0.00025 0.01891 9 R9 -0.21473 0.37656 0.00039 0.02093 10 R10 0.00199 -0.00693 -0.00018 0.02295 11 R11 0.00192 0.00093 -0.00063 0.02997 12 R12 0.08888 0.05826 0.00108 0.03339 13 R13 0.00762 0.00966 -0.00104 0.03572 14 R14 0.09185 -0.05166 0.00017 0.03828 15 R15 0.01202 -0.00243 -0.00008 0.03959 16 R16 -0.02567 -0.00944 -0.00359 0.04212 17 R17 0.00002 -0.00097 0.00074 0.04284 18 R18 -0.01422 -0.01010 -0.00221 0.04716 19 R19 0.01682 0.01825 0.00231 0.05038 20 R20 0.00022 -0.00027 0.00029 0.05750 21 R21 0.00480 0.01724 -0.00020 0.05982 22 R22 0.25076 0.00485 0.00107 0.06251 23 R23 -0.00116 0.00512 0.00060 0.06556 24 R24 0.04121 -0.02049 -0.00161 0.06891 25 R25 -0.00068 -0.00531 -0.00102 0.07084 26 R26 0.00038 0.00219 -0.00048 0.07621 27 R27 -0.00152 0.00017 0.00327 0.08214 28 A1 0.03393 -0.03929 -0.00011 0.08474 29 A2 -0.02334 0.02332 0.00063 0.09484 30 A3 -0.01384 -0.00880 -0.00034 0.09791 31 A4 0.07518 -0.05883 0.00110 0.10104 32 A5 0.00126 -0.02481 0.00036 0.11204 33 A6 0.00084 0.02626 -0.00042 0.13470 34 A7 -0.00844 0.01357 0.00046 0.13655 35 A8 0.00002 -0.00545 -0.00010 0.15283 36 A9 0.01245 -0.00804 0.00019 0.15627 37 A10 -0.01569 0.00534 -0.00026 0.16327 38 A11 0.01585 -0.01180 -0.00040 0.19161 39 A12 0.00324 0.00060 -0.00091 0.23949 40 A13 0.05038 -0.03891 -0.00035 0.24959 41 A14 -0.01401 0.00993 0.00070 0.25004 42 A15 -0.01289 0.00648 0.00096 0.25618 43 A16 0.05196 -0.05552 -0.00019 0.28942 44 A17 0.03967 -0.02322 -0.00057 0.30657 45 A18 0.01449 -0.02925 -0.00152 0.31384 46 A19 -0.01193 0.01784 -0.00089 0.33257 47 A20 0.04537 -0.02751 -0.00095 0.34735 48 A21 0.00315 -0.00139 0.00002 0.35396 49 A22 -0.02708 -0.00112 -0.00007 0.35553 50 A23 -0.00437 -0.00344 -0.00021 0.35705 51 A24 0.14845 -0.14958 0.00019 0.36421 52 A25 -0.00491 0.00669 0.00005 0.36423 53 A26 0.01114 0.01930 -0.00010 0.36789 54 A27 -0.05255 0.03482 0.00002 0.36986 55 A28 0.01371 0.00192 0.00014 0.36988 56 A29 -0.00833 -0.01092 0.00074 0.37067 57 A30 -0.00657 0.00906 -0.00008 0.37437 58 A31 0.00051 -0.00963 -0.00020 0.38519 59 A32 0.03234 0.00511 -0.00159 0.42465 60 A33 -0.01497 0.00890 0.00113 0.42829 61 A34 -0.01657 -0.01272 -0.00002 0.43619 62 A35 0.00949 -0.03195 -0.00058 1.11255 63 A36 -0.00926 0.03688 -0.00073 1.11271 64 A37 0.14580 -0.12634 0.000001000.00000 65 A38 -0.04579 -0.00311 0.000001000.00000 66 A39 -0.05906 0.05523 0.000001000.00000 67 A40 0.03673 -0.03433 0.000001000.00000 68 A41 -0.00238 0.04412 0.000001000.00000 69 A42 0.01538 0.04517 0.000001000.00000 70 A43 0.01890 0.00062 0.000001000.00000 71 A44 -0.00461 0.00288 0.000001000.00000 72 A45 0.00330 0.02332 0.000001000.00000 73 A46 -0.00211 -0.01539 0.000001000.00000 74 A47 0.00356 0.01245 0.000001000.00000 75 A48 -0.00350 -0.00217 0.000001000.00000 76 A49 0.00333 -0.02297 0.000001000.00000 77 A50 0.00366 0.00696 0.000001000.00000 78 A51 -0.00671 0.00912 0.000001000.00000 79 A52 0.00145 -0.02046 0.000001000.00000 80 A53 -0.00376 0.01363 0.000001000.00000 81 A54 0.00320 -0.00295 0.000001000.00000 82 A55 0.00251 -0.00830 0.000001000.00000 83 A56 -0.14770 0.16195 0.000001000.00000 84 A57 -0.11263 0.09422 0.000001000.00000 85 D1 0.00947 -0.04238 0.000001000.00000 86 D2 0.02895 -0.04324 0.000001000.00000 87 D3 0.11752 -0.13438 0.000001000.00000 88 D4 0.13700 -0.13524 0.000001000.00000 89 D5 -0.00890 0.01253 0.000001000.00000 90 D6 0.01059 0.01167 0.000001000.00000 91 D7 -0.02898 0.03973 0.000001000.00000 92 D8 0.03080 0.04960 0.000001000.00000 93 D9 -0.06542 0.07621 0.000001000.00000 94 D10 -0.01691 0.02607 0.000001000.00000 95 D11 0.04288 0.03595 0.000001000.00000 96 D12 -0.05334 0.06256 0.000001000.00000 97 D13 -0.03376 0.01414 0.000001000.00000 98 D14 0.02602 0.02401 0.000001000.00000 99 D15 -0.07020 0.05063 0.000001000.00000 100 D16 -0.16572 0.16263 0.000001000.00000 101 D17 -0.16930 0.12774 0.000001000.00000 102 D18 -0.17397 0.15221 0.000001000.00000 103 D19 -0.07942 0.08040 0.000001000.00000 104 D20 -0.08300 0.04552 0.000001000.00000 105 D21 -0.08767 0.06998 0.000001000.00000 106 D22 -0.04035 0.02614 0.000001000.00000 107 D23 -0.04393 -0.00875 0.000001000.00000 108 D24 -0.04860 0.01571 0.000001000.00000 109 D25 0.02522 0.00427 0.000001000.00000 110 D26 0.04226 -0.02434 0.000001000.00000 111 D27 0.00750 0.00473 0.000001000.00000 112 D28 0.02455 -0.02387 0.000001000.00000 113 D29 -0.03098 0.03244 0.000001000.00000 114 D30 -0.10145 0.07852 0.000001000.00000 115 D31 0.01484 -0.02561 0.000001000.00000 116 D32 -0.02435 0.02015 0.000001000.00000 117 D33 -0.04990 0.06309 0.000001000.00000 118 D34 -0.12036 0.10917 0.000001000.00000 119 D35 -0.00407 0.00504 0.000001000.00000 120 D36 -0.04326 0.05080 0.000001000.00000 121 D37 -0.03900 0.02579 0.000001000.00000 122 D38 -0.02181 0.01976 0.000001000.00000 123 D39 -0.02135 0.04014 0.000001000.00000 124 D40 -0.04019 0.02713 0.000001000.00000 125 D41 -0.02300 0.02110 0.000001000.00000 126 D42 -0.02254 0.04148 0.000001000.00000 127 D43 -0.04290 0.03719 0.000001000.00000 128 D44 -0.02571 0.03116 0.000001000.00000 129 D45 -0.02525 0.05154 0.000001000.00000 130 D46 0.04216 -0.03299 0.000001000.00000 131 D47 0.03505 -0.00356 0.000001000.00000 132 D48 0.03530 -0.02069 0.000001000.00000 133 D49 -0.03501 0.02268 0.000001000.00000 134 D50 -0.04212 0.05212 0.000001000.00000 135 D51 -0.04187 0.03499 0.000001000.00000 136 D52 -0.07190 0.06651 0.000001000.00000 137 D53 -0.07902 0.09595 0.000001000.00000 138 D54 -0.07877 0.07882 0.000001000.00000 139 D55 -0.03746 0.04249 0.000001000.00000 140 D56 -0.04458 0.07193 0.000001000.00000 141 D57 -0.04433 0.05480 0.000001000.00000 142 D58 -0.01739 0.03862 0.000001000.00000 143 D59 -0.00835 0.03521 0.000001000.00000 144 D60 -0.02872 0.05851 0.000001000.00000 145 D61 -0.00666 -0.03059 0.000001000.00000 146 D62 0.01664 -0.03210 0.000001000.00000 147 D63 -0.02361 -0.03332 0.000001000.00000 148 D64 -0.00031 -0.03484 0.000001000.00000 149 D65 -0.16224 0.14083 0.000001000.00000 150 D66 -0.13894 0.13931 0.000001000.00000 151 D67 0.01763 -0.01018 0.000001000.00000 152 D68 -0.01251 0.01331 0.000001000.00000 153 D69 -0.15741 0.15713 0.000001000.00000 154 D70 0.05262 -0.01026 0.000001000.00000 155 D71 0.02248 0.01323 0.000001000.00000 156 D72 -0.12241 0.15705 0.000001000.00000 157 D73 0.03790 0.03931 0.000001000.00000 158 D74 0.18973 -0.19897 0.000001000.00000 159 D75 0.15959 -0.17548 0.000001000.00000 160 D76 0.01469 -0.03166 0.000001000.00000 161 D77 0.17501 -0.14940 0.000001000.00000 162 D78 0.05103 -0.08586 0.000001000.00000 163 D79 -0.10220 0.11688 0.000001000.00000 164 D80 0.01062 0.03834 0.000001000.00000 165 D81 -0.01026 0.03888 0.000001000.00000 166 D82 0.00906 -0.03200 0.000001000.00000 167 D83 -0.00947 -0.06195 0.000001000.00000 168 D84 -0.05361 -0.01327 0.000001000.00000 169 D85 -0.01880 0.00926 0.000001000.00000 170 D86 0.13750 -0.12852 0.000001000.00000 171 D87 -0.20564 -0.04670 0.000001000.00000 172 D88 -0.03295 0.02053 0.000001000.00000 173 D89 0.00187 0.04306 0.000001000.00000 174 D90 0.15816 -0.09472 0.000001000.00000 175 D91 -0.18497 -0.01291 0.000001000.00000 176 D92 -0.05279 0.03661 0.000001000.00000 177 D93 0.12935 0.08652 0.000001000.00000 178 D94 -0.22108 0.17214 0.000001000.00000 179 D95 0.08716 -0.08391 0.000001000.00000 180 D96 0.09594 -0.11061 0.000001000.00000 181 D97 0.09317 -0.10677 0.000001000.00000 182 D98 0.09068 -0.04363 0.000001000.00000 183 D99 0.09946 -0.07032 0.000001000.00000 184 D100 0.09668 -0.06648 0.000001000.00000 185 D101 0.09471 -0.06542 0.000001000.00000 186 D102 0.10349 -0.09212 0.000001000.00000 187 D103 0.10071 -0.08828 0.000001000.00000 188 D104 0.01066 0.01737 0.000001000.00000 189 D105 0.01171 -0.01159 0.000001000.00000 190 D106 0.01208 -0.00274 0.000001000.00000 RFO step: Lambda0=2.652249806D-04 Lambda=-1.13549901D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01074149 RMS(Int)= 0.00228855 Iteration 2 RMS(Cart)= 0.00032788 RMS(Int)= 0.00020132 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00020130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58873 -0.00096 0.00000 0.00694 0.00686 2.59558 R2 4.18304 0.00140 0.00000 -0.05006 -0.04973 4.13331 R3 2.90632 -0.00097 0.00000 -0.00166 -0.00196 2.90435 R4 2.02869 0.00020 0.00000 0.00015 0.00015 2.02884 R5 2.64874 0.00147 0.00000 -0.00799 -0.00811 2.64062 R6 2.02645 0.00003 0.00000 -0.00020 -0.00020 2.02626 R7 2.57431 -0.00102 0.00000 0.00459 0.00457 2.57888 R8 2.02661 0.00019 0.00000 0.00025 0.00025 2.02687 R9 4.31307 0.00241 0.00000 -0.03077 -0.03070 4.28237 R10 2.87071 0.00011 0.00000 0.00226 0.00232 2.87303 R11 2.02721 -0.00002 0.00000 -0.00047 -0.00047 2.02674 R12 4.61213 0.00123 0.00000 0.02501 0.02507 4.63720 R13 2.78997 -0.00010 0.00000 -0.00089 -0.00085 2.78911 R14 2.60217 -0.00182 0.00000 0.00057 0.00028 2.60245 R15 2.00855 -0.00022 0.00000 -0.00004 0.00005 2.00860 R16 2.62842 0.00048 0.00000 0.00489 0.00511 2.63353 R17 2.25351 -0.00054 0.00000 -0.00017 -0.00017 2.25334 R18 2.61991 0.00024 0.00000 0.00362 0.00369 2.62360 R19 2.83105 -0.00005 0.00000 -0.00535 -0.00547 2.82558 R20 2.25105 -0.00075 0.00000 -0.00064 -0.00064 2.25041 R21 2.01263 0.00050 0.00000 -0.00087 -0.00087 2.01176 R22 4.67359 -0.00070 0.00000 -0.00179 -0.00172 4.67187 R23 2.92506 -0.00019 0.00000 0.00063 0.00073 2.92579 R24 2.07652 -0.00107 0.00000 -0.00129 -0.00189 2.07463 R25 2.04957 -0.00021 0.00000 0.00031 0.00031 2.04988 R26 2.04477 -0.00007 0.00000 -0.00056 -0.00056 2.04421 R27 2.05095 0.00001 0.00000 -0.00005 -0.00005 2.05090 A1 1.66851 0.00011 0.00000 0.00459 0.00456 1.67307 A2 2.13505 0.00007 0.00000 -0.00365 -0.00376 2.13129 A3 2.07670 0.00004 0.00000 0.00172 0.00163 2.07833 A4 1.57719 -0.00025 0.00000 0.00839 0.00845 1.58565 A5 1.75476 0.00009 0.00000 0.00655 0.00663 1.76139 A6 2.02453 -0.00009 0.00000 -0.00451 -0.00457 2.01997 A7 2.08365 0.00013 0.00000 -0.00038 -0.00042 2.08323 A8 2.08189 -0.00012 0.00000 0.00047 0.00049 2.08238 A9 2.08906 0.00004 0.00000 0.00139 0.00139 2.09045 A10 2.06782 -0.00034 0.00000 -0.00093 -0.00089 2.06693 A11 2.08464 0.00026 0.00000 0.00240 0.00237 2.08702 A12 2.10807 0.00009 0.00000 -0.00019 -0.00023 2.10784 A13 1.71092 0.00005 0.00000 0.00895 0.00894 1.71986 A14 2.05806 0.00011 0.00000 -0.00242 -0.00255 2.05551 A15 2.09968 0.00003 0.00000 -0.00056 -0.00065 2.09903 A16 2.14385 -0.00013 0.00000 0.00744 0.00727 2.15112 A17 1.60646 -0.00031 0.00000 -0.00173 -0.00160 1.60486 A18 1.72091 0.00021 0.00000 0.00431 0.00424 1.72515 A19 2.06387 -0.00013 0.00000 -0.00141 -0.00128 2.06258 A20 1.30406 -0.00016 0.00000 0.00006 0.00033 1.30439 A21 1.57245 0.00018 0.00000 0.00309 0.00312 1.57556 A22 1.63880 0.00090 0.00000 0.00742 0.00742 1.64622 A23 1.90556 -0.00013 0.00000 -0.00601 -0.00600 1.89956 A24 1.49192 -0.00046 0.00000 0.02817 0.02831 1.52023 A25 1.91297 0.00035 0.00000 -0.00144 -0.00175 1.91122 A26 2.08129 -0.00058 0.00000 -0.00528 -0.00533 2.07596 A27 2.23119 0.00013 0.00000 -0.00477 -0.00498 2.22622 A28 1.85501 0.00001 0.00000 -0.00128 -0.00231 1.85270 A29 2.29146 -0.00032 0.00000 0.00285 0.00257 2.29403 A30 2.13520 0.00045 0.00000 0.00153 0.00125 2.13645 A31 1.92258 -0.00071 0.00000 -0.00091 -0.00154 1.92104 A32 1.88092 0.00002 0.00000 -0.00622 -0.00723 1.87368 A33 2.13287 0.00048 0.00000 0.00443 0.00444 2.13731 A34 2.26854 -0.00044 0.00000 0.00362 0.00364 2.27218 A35 1.79093 0.00028 0.00000 0.00928 0.00936 1.80029 A36 2.17089 0.00048 0.00000 -0.00500 -0.00576 2.16513 A37 1.42014 -0.00053 0.00000 0.01065 0.01066 1.43080 A38 1.83696 0.00020 0.00000 0.00468 0.00486 1.84182 A39 2.18152 0.00039 0.00000 0.00359 0.00351 2.18503 A40 1.34115 0.00042 0.00000 0.00714 0.00738 1.34853 A41 2.04694 -0.00069 0.00000 -0.01897 -0.01883 2.02811 A42 3.09888 -0.00070 0.00000 -0.01174 -0.01182 3.08706 A43 1.05208 -0.00001 0.00000 0.00759 0.00768 1.05976 A44 1.93091 0.00021 0.00000 0.00153 0.00155 1.93246 A45 1.96334 -0.00003 0.00000 -0.00667 -0.00675 1.95659 A46 1.88350 -0.00020 0.00000 0.00117 0.00120 1.88470 A47 1.90939 0.00010 0.00000 0.00068 0.00067 1.91006 A48 1.90674 -0.00012 0.00000 -0.00042 -0.00036 1.90638 A49 1.86810 0.00002 0.00000 0.00390 0.00388 1.87198 A50 1.94387 0.00001 0.00000 0.00002 -0.00012 1.94375 A51 1.94163 -0.00002 0.00000 -0.00067 -0.00060 1.94103 A52 1.86589 0.00001 0.00000 0.00189 0.00190 1.86779 A53 1.92891 0.00005 0.00000 -0.00046 -0.00039 1.92852 A54 1.90753 -0.00014 0.00000 -0.00319 -0.00318 1.90435 A55 1.87329 0.00008 0.00000 0.00251 0.00249 1.87578 A56 1.20059 0.00066 0.00000 -0.02662 -0.02659 1.17399 A57 1.56800 0.00056 0.00000 -0.01053 -0.01033 1.55767 D1 -1.13949 0.00003 0.00000 0.00402 0.00406 -1.13543 D2 1.74682 0.00025 0.00000 0.01072 0.01078 1.75760 D3 0.50101 -0.00019 0.00000 0.01644 0.01649 0.51750 D4 -2.89586 0.00003 0.00000 0.02315 0.02321 -2.87266 D5 -2.97790 -0.00015 0.00000 -0.00685 -0.00690 -2.98480 D6 -0.09159 0.00007 0.00000 -0.00014 -0.00018 -0.09177 D7 1.30168 0.00007 0.00000 0.00031 0.00022 1.30190 D8 -0.76944 -0.00075 0.00000 -0.01131 -0.01122 -0.78066 D9 -2.81584 0.00037 0.00000 0.00548 0.00550 -2.81033 D10 -0.83717 0.00002 0.00000 0.00265 0.00260 -0.83457 D11 -2.90828 -0.00080 0.00000 -0.00896 -0.00883 -2.91712 D12 1.32850 0.00033 0.00000 0.00782 0.00789 1.33639 D13 -2.87143 0.00016 0.00000 0.00484 0.00474 -2.86669 D14 1.34064 -0.00066 0.00000 -0.00678 -0.00670 1.33394 D15 -0.70576 0.00047 0.00000 0.01001 0.01002 -0.69574 D16 -0.15127 0.00010 0.00000 -0.02534 -0.02547 -0.17674 D17 -2.29256 -0.00016 0.00000 -0.02258 -0.02267 -2.31523 D18 1.93385 -0.00004 0.00000 -0.02423 -0.02426 1.90960 D19 1.53932 0.00008 0.00000 -0.01484 -0.01502 1.52430 D20 -0.60196 -0.00019 0.00000 -0.01208 -0.01222 -0.61419 D21 -2.65874 -0.00007 0.00000 -0.01373 -0.01381 -2.67255 D22 -2.96492 0.00005 0.00000 -0.00382 -0.00393 -2.96885 D23 1.17698 -0.00022 0.00000 -0.00106 -0.00113 1.17585 D24 -0.87980 -0.00010 0.00000 -0.00272 -0.00272 -0.88251 D25 -0.12893 0.00009 0.00000 0.00440 0.00447 -0.12446 D26 2.78751 0.00019 0.00000 0.01060 0.01063 2.79814 D27 -3.01418 -0.00011 0.00000 -0.00220 -0.00214 -3.01632 D28 -0.09774 -0.00001 0.00000 0.00400 0.00401 -0.09372 D29 1.11656 -0.00016 0.00000 -0.01014 -0.01015 1.10642 D30 -0.56998 0.00015 0.00000 -0.01257 -0.01268 -0.58266 D31 2.94765 0.00013 0.00000 0.00060 0.00050 2.94815 D32 0.98772 -0.00005 0.00000 -0.01016 -0.01011 0.97761 D33 -1.79675 -0.00028 0.00000 -0.01677 -0.01673 -1.81347 D34 2.79989 0.00003 0.00000 -0.01921 -0.01926 2.78063 D35 0.03434 0.00001 0.00000 -0.00603 -0.00608 0.02826 D36 -1.92559 -0.00018 0.00000 -0.01679 -0.01669 -1.94228 D37 1.31474 0.00057 0.00000 0.00435 0.00393 1.31867 D38 -0.64560 -0.00014 0.00000 0.00420 0.00415 -0.64145 D39 -2.89027 -0.00008 0.00000 -0.00038 -0.00037 -2.89064 D40 -2.89907 0.00063 0.00000 0.00262 0.00210 -2.89697 D41 1.42378 -0.00008 0.00000 0.00248 0.00232 1.42610 D42 -0.82089 -0.00002 0.00000 -0.00210 -0.00220 -0.82309 D43 -0.82257 0.00047 0.00000 0.00139 0.00101 -0.82157 D44 -2.78292 -0.00024 0.00000 0.00125 0.00123 -2.78169 D45 1.25560 -0.00018 0.00000 -0.00334 -0.00329 1.25231 D46 0.86920 -0.00018 0.00000 0.00076 0.00070 0.86990 D47 3.02961 -0.00013 0.00000 -0.00032 -0.00033 3.02928 D48 -1.21347 -0.00003 0.00000 0.00345 0.00345 -1.21002 D49 -0.87961 -0.00008 0.00000 -0.00818 -0.00827 -0.88788 D50 1.28081 -0.00003 0.00000 -0.00925 -0.00930 1.27151 D51 -2.96228 0.00007 0.00000 -0.00548 -0.00552 -2.96779 D52 -2.64060 -0.00013 0.00000 -0.01195 -0.01206 -2.65266 D53 -0.48019 -0.00007 0.00000 -0.01302 -0.01308 -0.49327 D54 1.55991 0.00003 0.00000 -0.00926 -0.00930 1.55061 D55 -1.21520 0.00004 0.00000 -0.00774 -0.00771 -1.22291 D56 0.94521 0.00010 0.00000 -0.00881 -0.00874 0.93648 D57 2.98531 0.00020 0.00000 -0.00504 -0.00496 2.98036 D58 0.29743 -0.00013 0.00000 0.00063 0.00061 0.29804 D59 2.28120 -0.00008 0.00000 -0.00233 -0.00234 2.27886 D60 -1.91883 -0.00025 0.00000 -0.00478 -0.00471 -1.92354 D61 -2.03423 0.00104 0.00000 0.05283 0.05320 -1.98103 D62 1.16703 -0.00175 0.00000 -0.00802 -0.00796 1.15908 D63 -0.08030 0.00135 0.00000 0.04907 0.04937 -0.03093 D64 3.12097 -0.00144 0.00000 -0.01178 -0.01179 3.10918 D65 2.73056 0.00109 0.00000 0.01660 0.01694 2.74750 D66 -0.35137 -0.00170 0.00000 -0.04425 -0.04422 -0.39558 D67 -0.36907 0.00006 0.00000 -0.00439 -0.00429 -0.37336 D68 1.92362 0.00088 0.00000 -0.00251 -0.00307 1.92055 D69 -1.90875 0.00044 0.00000 -0.02473 -0.02480 -1.93356 D70 -2.14150 -0.00106 0.00000 -0.00966 -0.00943 -2.15092 D71 0.15119 -0.00024 0.00000 -0.00778 -0.00820 0.14299 D72 2.60200 -0.00068 0.00000 -0.03000 -0.02994 2.57207 D73 -3.01326 -0.00059 0.00000 -0.01102 -0.01054 -3.02380 D74 1.36705 -0.00061 0.00000 0.02639 0.02655 1.39360 D75 -2.62345 0.00021 0.00000 0.02827 0.02778 -2.59567 D76 -0.17264 -0.00023 0.00000 0.00606 0.00604 -0.16660 D77 0.49528 -0.00013 0.00000 0.02504 0.02544 0.52072 D78 1.60466 0.00081 0.00000 0.02454 0.02439 1.62905 D79 -1.93470 0.00051 0.00000 -0.01385 -0.01390 -1.94860 D80 -0.03436 -0.00197 0.00000 -0.07207 -0.07218 -0.10654 D81 3.05417 0.00047 0.00000 -0.01789 -0.01780 3.03638 D82 0.12676 0.00180 0.00000 0.06817 0.06786 0.19462 D83 -2.97448 0.00033 0.00000 0.02500 0.02490 -2.94959 D84 1.87751 -0.00009 0.00000 -0.02201 -0.02182 1.85569 D85 -0.17218 -0.00097 0.00000 -0.03578 -0.03534 -0.20752 D86 -2.68606 -0.00104 0.00000 -0.02520 -0.02524 -2.71131 D87 -2.76542 -0.00170 0.00000 -0.11616 -0.11594 -2.88136 D88 -1.30863 0.00156 0.00000 0.02566 0.02563 -1.28301 D89 2.92487 0.00068 0.00000 0.01189 0.01210 2.93697 D90 0.41098 0.00061 0.00000 0.02246 0.02220 0.43318 D91 0.33162 -0.00005 0.00000 -0.06849 -0.06850 0.26312 D92 1.61088 0.00010 0.00000 -0.00296 -0.00300 1.60788 D93 -2.07345 0.00091 0.00000 0.07819 0.07815 -1.99530 D94 -2.15466 0.00021 0.00000 -0.01536 -0.01562 -2.17028 D95 -0.47545 0.00007 0.00000 0.01652 0.01663 -0.45882 D96 -2.64307 0.00005 0.00000 0.01770 0.01777 -2.62529 D97 1.58227 0.00001 0.00000 0.01685 0.01690 1.59917 D98 1.69694 0.00024 0.00000 0.00957 0.00959 1.70653 D99 -0.47067 0.00023 0.00000 0.01075 0.01073 -0.45994 D100 -2.52852 0.00018 0.00000 0.00990 0.00986 -2.51866 D101 -2.54652 0.00026 0.00000 0.01441 0.01444 -2.53208 D102 1.56905 0.00024 0.00000 0.01560 0.01558 1.58464 D103 -0.48879 0.00020 0.00000 0.01475 0.01471 -0.47408 D104 0.53149 0.00045 0.00000 0.00351 0.00352 0.53501 D105 -1.62186 0.00012 0.00000 0.00569 0.00572 -1.61614 D106 2.59735 0.00020 0.00000 0.00362 0.00358 2.60093 Item Value Threshold Converged? Maximum Force 0.002411 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.075895 0.001800 NO RMS Displacement 0.010895 0.001200 NO Predicted change in Energy=-4.588620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894636 1.574501 -0.192864 2 6 0 -2.880491 0.933075 1.021605 3 6 0 -2.779710 -0.460128 1.059463 4 6 0 -2.847144 -1.148540 -0.116932 5 6 0 -0.983598 -0.315879 -1.101428 6 6 0 -0.056136 -1.120049 -0.281972 7 8 0 0.642655 -0.214457 0.514096 8 6 0 0.318549 1.086297 0.152829 9 6 0 -0.859418 1.013832 -0.765245 10 6 0 -3.458037 0.912167 -1.460147 11 6 0 -3.739214 -0.590357 -1.214242 12 1 0 -2.825262 2.645577 -0.218123 13 1 0 -2.715508 1.503316 1.914535 14 1 0 -2.453623 -0.943066 1.959934 15 1 0 -2.598193 -2.191286 -0.148068 16 1 0 -1.349002 -0.722214 -2.013099 17 8 0 0.134863 -2.295954 -0.230752 18 8 0 0.923788 2.030489 0.553257 19 1 0 -0.982927 1.830592 -1.436793 20 1 0 -2.782633 1.021745 -2.318690 21 1 0 -4.386262 1.412260 -1.715061 22 1 0 -3.628262 -1.151669 -2.132283 23 1 0 -4.765154 -0.709983 -0.881091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373522 0.000000 3 C 2.391913 1.397357 0.000000 4 C 2.724513 2.372867 1.364683 0.000000 5 C 2.837445 3.108916 2.813587 2.266134 0.000000 6 C 3.914796 3.727146 3.106895 2.796029 1.475936 7 O 4.026487 3.739914 3.474242 3.667343 2.294538 8 C 3.268396 3.318450 3.579473 3.884441 2.287978 9 C 2.187255 2.698906 3.031441 3.007859 1.377160 10 C 1.536917 2.548155 2.948178 2.534547 2.785610 11 C 2.538333 2.838532 2.471303 1.520344 2.771549 12 H 1.073618 2.114862 3.358528 3.795529 3.597524 13 H 2.116195 1.072248 2.142518 3.343130 3.924922 14 H 3.341733 2.140697 1.072572 2.123782 3.453444 15 H 3.777703 3.348054 2.118487 1.072505 2.651974 16 H 3.313177 3.780856 3.399448 2.453902 1.062907 17 O 4.915255 4.592101 3.678267 3.197168 2.435104 18 O 3.917268 3.987004 4.491694 4.977480 3.446962 19 H 2.295120 3.232647 3.834986 3.754006 2.172511 20 H 2.199368 3.342904 3.688885 3.092254 2.550978 21 H 2.137371 3.160112 3.712793 3.388303 3.865376 22 H 3.425136 3.853872 3.374242 2.161433 2.958961 23 H 3.031726 3.141950 2.787502 2.110695 3.808416 6 7 8 9 10 6 C 0.000000 7 O 1.393604 0.000000 8 C 2.279782 1.388351 0.000000 9 C 2.330722 2.324141 1.495232 0.000000 10 C 4.134118 4.688560 4.110306 2.691848 0.000000 11 C 3.835983 4.725381 4.598423 3.326897 1.548260 12 H 4.674621 4.554381 3.528812 2.612753 2.224352 13 H 4.333468 4.023584 3.533131 3.296344 3.505608 14 H 3.287159 3.494032 3.881866 3.714504 4.018419 15 H 2.761799 3.853494 4.397781 3.698246 3.477399 16 H 2.196947 3.257488 3.277603 2.193327 2.724882 17 O 1.192416 2.268322 3.408885 3.496993 4.971155 18 O 3.403491 2.262819 1.190863 2.439644 4.950235 19 H 3.301339 3.260477 2.185112 1.064579 2.640117 20 H 4.021106 4.613618 3.966095 2.472248 1.097849 21 H 5.216928 5.736319 5.072526 3.674170 1.084748 22 H 4.023026 5.111010 5.080113 3.771562 2.177191 23 H 4.764657 5.606826 5.489959 4.270800 2.162229 11 12 13 14 15 11 C 0.000000 12 H 3.506969 0.000000 13 H 3.901369 2.421783 0.000000 14 H 3.442751 4.214310 2.460778 0.000000 15 H 2.236432 4.842697 4.232987 2.454104 0.000000 16 H 2.523623 4.091858 4.716633 4.129643 2.682721 17 O 4.345662 5.760315 5.211653 3.650983 2.736309 18 O 5.633513 3.876691 3.921155 4.714624 5.542526 19 H 3.675274 2.354476 3.786864 4.625352 4.521659 20 H 2.175712 2.655377 4.261056 4.719677 3.881905 21 H 2.163324 2.489702 3.996708 4.773703 4.317199 22 H 1.081749 4.327574 4.925322 4.262573 2.465553 23 H 1.085290 3.932238 4.112817 3.670004 2.725308 16 17 18 19 20 16 H 0.000000 17 O 2.802726 0.000000 18 O 4.396491 4.467123 0.000000 19 H 2.642528 4.442113 2.763299 0.000000 20 H 2.278174 4.886552 4.796165 2.161231 0.000000 21 H 3.724213 6.032794 5.807246 3.440222 1.757412 22 H 2.322426 4.368789 6.169231 4.046651 2.339565 23 H 3.598846 5.191186 6.475462 4.590051 2.999327 21 22 23 21 H 0.000000 22 H 2.705988 0.000000 23 H 2.311489 1.747310 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 1.425676 -1.484874 0.102015 2 6 0 1.171931 -0.991139 1.358359 3 6 0 1.061390 0.389624 1.542431 4 6 0 1.355832 1.210563 0.492801 5 6 0 -0.276187 0.538236 -0.928414 6 6 0 -1.348675 1.258857 -0.215070 7 8 0 -2.187070 0.280112 0.315291 8 6 0 -1.794467 -0.975258 -0.129035 9 6 0 -0.459713 -0.819041 -0.784586 10 6 0 2.224357 -0.689242 -0.942586 11 6 0 2.447283 0.767681 -0.468467 12 1 0 1.365897 -2.543835 -0.064367 13 1 0 0.836992 -1.659301 2.127183 14 1 0 0.563745 0.769460 2.413342 15 1 0 1.114589 2.254568 0.538867 16 1 0 0.259465 1.041786 -1.696063 17 8 0 -1.549633 2.424154 -0.061592 18 8 0 -2.463503 -1.947536 0.029778 19 1 0 -0.204533 -1.553174 -1.512089 20 1 0 1.730555 -0.682868 -1.923092 21 1 0 3.186072 -1.174632 -1.069783 22 1 0 2.516580 1.435588 -1.316570 23 1 0 3.387715 0.826131 0.070072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2601064 0.8052969 0.6243614 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.6336201430 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.50D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001707 0.001112 -0.001933 Ang= -0.32 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.592037644 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000944261 0.000187091 -0.001117952 2 6 -0.000245981 0.000245046 0.000526830 3 6 0.000061586 -0.000108270 0.001201496 4 6 -0.000220445 0.000589769 -0.001500769 5 6 0.000575143 -0.003311628 0.000850291 6 6 0.000600286 0.000631336 0.000368312 7 8 0.001644833 -0.000096788 -0.000345818 8 6 -0.013351314 0.007339075 0.017256794 9 6 0.016061919 -0.011141603 -0.024002381 10 6 0.001705468 0.000131572 -0.000449028 11 6 -0.000270003 -0.000032995 -0.000091743 12 1 0.000237044 0.000128384 0.000423503 13 1 0.000138092 0.000168734 -0.000013120 14 1 -0.000158185 -0.000013614 0.000012901 15 1 -0.000543797 -0.000287591 0.000075273 16 1 -0.000074341 -0.000005948 -0.000564383 17 8 -0.000092597 0.000506573 -0.000214936 18 8 0.000392931 -0.000285001 -0.000918762 19 1 -0.000065127 0.000722962 -0.001651003 20 1 -0.007833923 0.005156393 0.009739323 21 1 0.000325581 -0.000133486 0.000383860 22 1 0.000182522 -0.000111499 0.000107989 23 1 -0.000013952 -0.000278514 -0.000076677 ------------------------------------------------------------------- Cartesian Forces: Max 0.024002381 RMS 0.004967570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001603693 RMS 0.000382832 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 --- -0.02406 0.00172 0.00972 0.01246 0.01334 Eigenvalues --- 0.01649 0.01826 0.01890 0.02097 0.02334 Eigenvalues --- 0.02977 0.03358 0.03573 0.03848 0.03960 Eigenvalues --- 0.04202 0.04297 0.04813 0.05279 0.05762 Eigenvalues --- 0.06013 0.06229 0.06532 0.06897 0.07060 Eigenvalues --- 0.07615 0.08105 0.08423 0.09451 0.09804 Eigenvalues --- 0.10144 0.11214 0.13468 0.13653 0.15318 Eigenvalues --- 0.15645 0.16348 0.19197 0.23893 0.24994 Eigenvalues --- 0.25050 0.25636 0.28953 0.30653 0.31340 Eigenvalues --- 0.33172 0.34775 0.35396 0.35553 0.35705 Eigenvalues --- 0.36421 0.36423 0.36729 0.36986 0.36988 Eigenvalues --- 0.37036 0.37416 0.38424 0.42451 0.42796 Eigenvalues --- 0.43585 1.11254 1.112691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D74 D72 D94 1 0.42023 0.36499 -0.18788 0.17182 0.17143 D75 D16 A56 D69 D18 1 -0.16203 0.15802 0.15731 0.15110 0.14765 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05198 -0.06733 -0.00177 -0.02406 2 R2 -0.20743 0.42023 -0.00169 0.00172 3 R3 0.03571 -0.02605 0.00042 0.00972 4 R4 0.00188 0.00157 0.00059 0.01246 5 R5 -0.03442 0.08328 -0.00016 0.01334 6 R6 -0.00047 0.00158 0.00011 0.01649 7 R7 0.04630 -0.05661 -0.00082 0.01826 8 R8 -0.00052 0.00169 0.00070 0.01890 9 R9 -0.22041 0.36499 -0.00007 0.02097 10 R10 0.00323 -0.00867 0.00064 0.02334 11 R11 0.00205 0.00017 -0.00078 0.02977 12 R12 0.07669 0.05509 0.00026 0.03358 13 R13 0.00795 0.00698 -0.00028 0.03573 14 R14 0.09067 -0.05765 -0.00014 0.03848 15 R15 0.01255 -0.00521 0.00063 0.03960 16 R16 -0.02573 -0.01319 -0.00031 0.04202 17 R17 -0.00003 0.00006 0.00017 0.04297 18 R18 -0.01171 -0.01211 0.00039 0.04813 19 R19 0.01679 0.01663 0.00093 0.05279 20 R20 0.00023 0.00049 0.00013 0.05762 21 R21 0.00507 0.00967 0.00085 0.06013 22 R22 0.24568 0.02781 0.00026 0.06229 23 R23 -0.00022 0.00163 -0.00051 0.06532 24 R24 0.04210 -0.01396 -0.00069 0.06897 25 R25 -0.00075 -0.00305 -0.00018 0.07060 26 R26 0.00046 0.00238 -0.00062 0.07615 27 R27 -0.00155 0.00007 0.00131 0.08105 28 A1 0.03485 -0.03913 0.00014 0.08423 29 A2 -0.02362 0.02030 0.00068 0.09451 30 A3 -0.01462 -0.00241 0.00020 0.09804 31 A4 0.07458 -0.05570 -0.00104 0.10144 32 A5 0.00279 -0.02748 -0.00081 0.11214 33 A6 -0.00113 0.02521 0.00010 0.13468 34 A7 -0.00961 0.01479 -0.00098 0.13653 35 A8 0.00074 -0.00473 -0.00005 0.15318 36 A9 0.01320 -0.01016 0.00013 0.15645 37 A10 -0.01571 0.00641 -0.00041 0.16348 38 A11 0.01610 -0.01215 0.00111 0.19197 39 A12 0.00322 0.00078 0.00056 0.23893 40 A13 0.05055 -0.04148 -0.00009 0.24994 41 A14 -0.01486 0.01108 0.00021 0.25050 42 A15 -0.01422 0.01025 0.00088 0.25636 43 A16 0.05185 -0.05633 -0.00023 0.28953 44 A17 0.04049 -0.02477 0.00005 0.30653 45 A18 0.01552 -0.03141 0.00029 0.31340 46 A19 -0.01186 0.01648 -0.00097 0.33172 47 A20 0.04747 -0.03042 0.00009 0.34775 48 A21 0.00345 -0.00463 0.00002 0.35396 49 A22 -0.02275 -0.02645 -0.00003 0.35553 50 A23 -0.00375 0.00917 -0.00037 0.35705 51 A24 0.14605 -0.14681 0.00006 0.36421 52 A25 -0.00621 0.01303 0.00016 0.36423 53 A26 0.00836 0.01480 0.00004 0.36729 54 A27 -0.05375 0.04101 -0.00006 0.36986 55 A28 0.01578 -0.00307 -0.00012 0.36988 56 A29 -0.01005 -0.00746 0.00033 0.37036 57 A30 -0.00570 0.01054 0.00205 0.37416 58 A31 0.00033 -0.00577 0.00087 0.38424 59 A32 0.03113 0.00442 0.00061 0.42451 60 A33 -0.01435 0.00772 -0.00023 0.42796 61 A34 -0.01682 -0.01225 0.00091 0.43585 62 A35 0.01053 -0.04538 -0.00021 1.11254 63 A36 -0.00944 0.04776 -0.00058 1.11269 64 A37 0.14469 -0.11786 0.000001000.00000 65 A38 -0.04340 -0.00759 0.000001000.00000 66 A39 -0.06067 0.04626 0.000001000.00000 67 A40 0.04081 -0.05006 0.000001000.00000 68 A41 -0.00483 0.05476 0.000001000.00000 69 A42 0.00789 0.06267 0.000001000.00000 70 A43 0.01581 0.00516 0.000001000.00000 71 A44 -0.00563 0.00393 0.000001000.00000 72 A45 0.00269 0.02794 0.000001000.00000 73 A46 -0.00179 -0.01363 0.000001000.00000 74 A47 0.00527 0.00069 0.000001000.00000 75 A48 -0.00304 -0.00348 0.000001000.00000 76 A49 0.00248 -0.01696 0.000001000.00000 77 A50 0.00284 0.00873 0.000001000.00000 78 A51 -0.00668 0.00627 0.000001000.00000 79 A52 0.00175 -0.01406 0.000001000.00000 80 A53 -0.00320 0.00867 0.000001000.00000 81 A54 0.00339 -0.00381 0.000001000.00000 82 A55 0.00227 -0.00740 0.000001000.00000 83 A56 -0.14465 0.15731 0.000001000.00000 84 A57 -0.11257 0.09370 0.000001000.00000 85 D1 0.01035 -0.03821 0.000001000.00000 86 D2 0.03177 -0.04011 0.000001000.00000 87 D3 0.11774 -0.12637 0.000001000.00000 88 D4 0.13916 -0.12827 0.000001000.00000 89 D5 -0.01023 0.01849 0.000001000.00000 90 D6 0.01119 0.01659 0.000001000.00000 91 D7 -0.03156 0.04125 0.000001000.00000 92 D8 0.02446 0.06185 0.000001000.00000 93 D9 -0.06698 0.06725 0.000001000.00000 94 D10 -0.02039 0.03130 0.000001000.00000 95 D11 0.03563 0.05191 0.000001000.00000 96 D12 -0.05581 0.05731 0.000001000.00000 97 D13 -0.03617 0.02098 0.000001000.00000 98 D14 0.01985 0.04158 0.000001000.00000 99 D15 -0.07159 0.04698 0.000001000.00000 100 D16 -0.16662 0.15802 0.000001000.00000 101 D17 -0.17127 0.13451 0.000001000.00000 102 D18 -0.17475 0.14765 0.000001000.00000 103 D19 -0.08028 0.07827 0.000001000.00000 104 D20 -0.08493 0.05477 0.000001000.00000 105 D21 -0.08841 0.06790 0.000001000.00000 106 D22 -0.04023 0.02298 0.000001000.00000 107 D23 -0.04487 -0.00052 0.000001000.00000 108 D24 -0.04835 0.01261 0.000001000.00000 109 D25 0.02555 -0.00411 0.000001000.00000 110 D26 0.04413 -0.02903 0.000001000.00000 111 D27 0.00584 -0.00301 0.000001000.00000 112 D28 0.02442 -0.02792 0.000001000.00000 113 D29 -0.03048 0.03464 0.000001000.00000 114 D30 -0.10159 0.08350 0.000001000.00000 115 D31 0.01635 -0.02666 0.000001000.00000 116 D32 -0.02242 0.02176 0.000001000.00000 117 D33 -0.05093 0.06153 0.000001000.00000 118 D34 -0.12204 0.11039 0.000001000.00000 119 D35 -0.00410 0.00023 0.000001000.00000 120 D36 -0.04286 0.04865 0.000001000.00000 121 D37 -0.04123 0.03387 0.000001000.00000 122 D38 -0.02459 0.02834 0.000001000.00000 123 D39 -0.02394 0.04057 0.000001000.00000 124 D40 -0.04262 0.03548 0.000001000.00000 125 D41 -0.02598 0.02995 0.000001000.00000 126 D42 -0.02533 0.04218 0.000001000.00000 127 D43 -0.04482 0.04349 0.000001000.00000 128 D44 -0.02818 0.03796 0.000001000.00000 129 D45 -0.02753 0.05019 0.000001000.00000 130 D46 0.04130 -0.03466 0.000001000.00000 131 D47 0.03434 -0.01249 0.000001000.00000 132 D48 0.03448 -0.02631 0.000001000.00000 133 D49 -0.03620 0.02449 0.000001000.00000 134 D50 -0.04316 0.04667 0.000001000.00000 135 D51 -0.04302 0.03285 0.000001000.00000 136 D52 -0.07465 0.07178 0.000001000.00000 137 D53 -0.08161 0.09395 0.000001000.00000 138 D54 -0.08148 0.08013 0.000001000.00000 139 D55 -0.03886 0.04284 0.000001000.00000 140 D56 -0.04582 0.06502 0.000001000.00000 141 D57 -0.04568 0.05120 0.000001000.00000 142 D58 -0.02058 0.03919 0.000001000.00000 143 D59 -0.01070 0.03500 0.000001000.00000 144 D60 -0.03117 0.05817 0.000001000.00000 145 D61 -0.01207 -0.04775 0.000001000.00000 146 D62 0.01558 -0.03605 0.000001000.00000 147 D63 -0.02688 -0.04578 0.000001000.00000 148 D64 0.00077 -0.03409 0.000001000.00000 149 D65 -0.16725 0.13390 0.000001000.00000 150 D66 -0.13960 0.14560 0.000001000.00000 151 D67 0.02080 -0.01700 0.000001000.00000 152 D68 -0.00841 0.00886 0.000001000.00000 153 D69 -0.15293 0.15110 0.000001000.00000 154 D70 0.05103 0.00372 0.000001000.00000 155 D71 0.02182 0.02957 0.000001000.00000 156 D72 -0.12269 0.17182 0.000001000.00000 157 D73 0.03491 0.05507 0.000001000.00000 158 D74 0.18889 -0.18788 0.000001000.00000 159 D75 0.15968 -0.16203 0.000001000.00000 160 D76 0.01516 -0.01978 0.000001000.00000 161 D77 0.17277 -0.13653 0.000001000.00000 162 D78 0.05432 -0.11139 0.000001000.00000 163 D79 -0.09956 0.09640 0.000001000.00000 164 D80 0.01718 0.04152 0.000001000.00000 165 D81 -0.00737 0.03115 0.000001000.00000 166 D82 0.00227 -0.02498 0.000001000.00000 167 D83 -0.01341 -0.06724 0.000001000.00000 168 D84 -0.04542 -0.04230 0.000001000.00000 169 D85 -0.01384 -0.00490 0.000001000.00000 170 D86 0.14009 -0.13114 0.000001000.00000 171 D87 -0.19859 0.05833 0.000001000.00000 172 D88 -0.02811 0.00433 0.000001000.00000 173 D89 0.00347 0.04173 0.000001000.00000 174 D90 0.15740 -0.08451 0.000001000.00000 175 D91 -0.18128 0.10496 0.000001000.00000 176 D92 -0.05602 0.04003 0.000001000.00000 177 D93 0.12450 -0.02891 0.000001000.00000 178 D94 -0.22304 0.17143 0.000001000.00000 179 D95 0.08814 -0.08192 0.000001000.00000 180 D96 0.09705 -0.10257 0.000001000.00000 181 D97 0.09412 -0.09636 0.000001000.00000 182 D98 0.09138 -0.04333 0.000001000.00000 183 D99 0.10030 -0.06398 0.000001000.00000 184 D100 0.09736 -0.05777 0.000001000.00000 185 D101 0.09564 -0.06538 0.000001000.00000 186 D102 0.10456 -0.08603 0.000001000.00000 187 D103 0.10162 -0.07982 0.000001000.00000 188 D104 0.01069 0.01046 0.000001000.00000 189 D105 0.01226 -0.01429 0.000001000.00000 190 D106 0.01160 -0.00087 0.000001000.00000 RFO step: Lambda0=1.288991179D-04 Lambda=-1.24836517D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01720107 RMS(Int)= 0.01709058 Iteration 2 RMS(Cart)= 0.00220463 RMS(Int)= 0.00051368 Iteration 3 RMS(Cart)= 0.00006863 RMS(Int)= 0.00044920 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00044919 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59558 0.00031 0.00000 -0.00181 -0.00197 2.59361 R2 4.13331 -0.00123 0.00000 0.02580 0.02639 4.15971 R3 2.90435 -0.00008 0.00000 -0.01007 -0.01065 2.89370 R4 2.02884 0.00013 0.00000 0.00101 0.00101 2.02985 R5 2.64062 0.00030 0.00000 0.00848 0.00828 2.64891 R6 2.02626 0.00010 0.00000 0.00067 0.00067 2.02692 R7 2.57888 0.00124 0.00000 0.00054 0.00051 2.57939 R8 2.02687 -0.00003 0.00000 0.00005 0.00005 2.02692 R9 4.28237 0.00005 0.00000 0.05935 0.05963 4.34200 R10 2.87303 -0.00002 0.00000 0.00321 0.00310 2.87614 R11 2.02674 0.00015 0.00000 0.00052 0.00052 2.02726 R12 4.63720 0.00021 0.00000 0.03867 0.03894 4.67614 R13 2.78911 0.00031 0.00000 0.00384 0.00381 2.79293 R14 2.60245 0.00112 0.00000 -0.00138 -0.00181 2.60065 R15 2.00860 0.00031 0.00000 0.00289 0.00291 2.01151 R16 2.63353 0.00037 0.00000 0.00432 0.00468 2.63821 R17 2.25334 -0.00052 0.00000 -0.00100 -0.00100 2.25234 R18 2.62360 0.00015 0.00000 0.00247 0.00261 2.62622 R19 2.82558 0.00064 0.00000 0.00130 0.00122 2.82680 R20 2.25041 -0.00034 0.00000 -0.00096 -0.00096 2.24944 R21 2.01176 0.00160 0.00000 0.00874 0.00874 2.02050 R22 4.67187 -0.00102 0.00000 -0.02060 -0.02015 4.65172 R23 2.92579 0.00074 0.00000 0.00411 0.00402 2.92980 R24 2.07463 -0.00088 0.00000 -0.00810 -0.00989 2.06474 R25 2.04988 -0.00043 0.00000 -0.00249 -0.00249 2.04739 R26 2.04421 -0.00002 0.00000 -0.00017 -0.00017 2.04404 R27 2.05090 0.00002 0.00000 0.00017 0.00017 2.05107 A1 1.67307 0.00022 0.00000 -0.00848 -0.00852 1.66455 A2 2.13129 0.00024 0.00000 0.00737 0.00692 2.13821 A3 2.07833 -0.00024 0.00000 -0.00880 -0.00884 2.06950 A4 1.58565 -0.00022 0.00000 -0.00595 -0.00575 1.57989 A5 1.76139 0.00006 0.00000 0.00421 0.00422 1.76561 A6 2.01997 -0.00001 0.00000 0.00541 0.00577 2.02573 A7 2.08323 -0.00012 0.00000 0.00254 0.00252 2.08575 A8 2.08238 -0.00007 0.00000 -0.00281 -0.00279 2.07959 A9 2.09045 0.00020 0.00000 -0.00018 -0.00018 2.09026 A10 2.06693 -0.00004 0.00000 -0.00248 -0.00237 2.06456 A11 2.08702 0.00003 0.00000 -0.00028 -0.00037 2.08665 A12 2.10784 0.00001 0.00000 0.00074 0.00066 2.10850 A13 1.71986 0.00007 0.00000 0.00121 0.00103 1.72089 A14 2.05551 -0.00003 0.00000 -0.00480 -0.00501 2.05050 A15 2.09903 -0.00015 0.00000 -0.00134 -0.00137 2.09766 A16 2.15112 0.00014 0.00000 -0.00359 -0.00378 2.14734 A17 1.60486 -0.00002 0.00000 0.00213 0.00255 1.60741 A18 1.72515 0.00012 0.00000 -0.00029 -0.00037 1.72479 A19 2.06258 0.00011 0.00000 0.00500 0.00518 2.06776 A20 1.30439 0.00000 0.00000 0.00205 0.00254 1.30693 A21 1.57556 0.00008 0.00000 0.00597 0.00589 1.58146 A22 1.64622 0.00090 0.00000 0.02275 0.02226 1.66847 A23 1.89956 -0.00049 0.00000 -0.01880 -0.01866 1.88090 A24 1.52023 0.00002 0.00000 -0.00861 -0.00860 1.51163 A25 1.91122 -0.00033 0.00000 -0.00602 -0.00596 1.90526 A26 2.07596 0.00038 0.00000 0.01209 0.01258 2.08854 A27 2.22622 -0.00015 0.00000 -0.00215 -0.00270 2.22352 A28 1.85270 0.00057 0.00000 0.00482 0.00452 1.85722 A29 2.29403 -0.00045 0.00000 -0.00359 -0.00359 2.29044 A30 2.13645 -0.00013 0.00000 -0.00126 -0.00127 2.13518 A31 1.92104 -0.00037 0.00000 -0.00191 -0.00179 1.91925 A32 1.87368 0.00048 0.00000 -0.00116 -0.00146 1.87223 A33 2.13731 -0.00016 0.00000 0.00275 0.00277 2.14008 A34 2.27218 -0.00031 0.00000 -0.00153 -0.00151 2.27067 A35 1.80029 0.00057 0.00000 0.01190 0.01197 1.81226 A36 2.16513 -0.00016 0.00000 -0.01363 -0.01548 2.14965 A37 1.43080 -0.00022 0.00000 -0.02384 -0.02370 1.40710 A38 1.84182 -0.00022 0.00000 0.00894 0.00918 1.85101 A39 2.18503 0.00005 0.00000 0.02348 0.02357 2.20860 A40 1.34853 0.00066 0.00000 0.00455 0.00476 1.35329 A41 2.02811 0.00005 0.00000 -0.01231 -0.01229 2.01582 A42 3.08706 -0.00046 0.00000 -0.00659 -0.00891 3.07815 A43 1.05976 -0.00048 0.00000 0.00846 0.00902 1.06879 A44 1.93246 0.00010 0.00000 -0.00397 -0.00360 1.92886 A45 1.95659 -0.00001 0.00000 -0.00244 -0.00253 1.95405 A46 1.88470 -0.00021 0.00000 0.00019 0.00010 1.88481 A47 1.91006 0.00039 0.00000 0.01256 0.01214 1.92220 A48 1.90638 -0.00003 0.00000 0.00451 0.00461 1.91099 A49 1.87198 -0.00026 0.00000 -0.01109 -0.01098 1.86099 A50 1.94375 -0.00011 0.00000 0.00057 0.00023 1.94398 A51 1.94103 -0.00002 0.00000 0.00826 0.00832 1.94935 A52 1.86779 -0.00011 0.00000 -0.01430 -0.01426 1.85353 A53 1.92852 0.00023 0.00000 0.00902 0.00909 1.93761 A54 1.90435 0.00004 0.00000 -0.00268 -0.00269 1.90165 A55 1.87578 -0.00003 0.00000 -0.00197 -0.00196 1.87381 A56 1.17399 -0.00008 0.00000 0.01213 0.01213 1.18612 A57 1.55767 -0.00015 0.00000 0.01222 0.01281 1.57048 D1 -1.13543 -0.00002 0.00000 -0.01125 -0.01119 -1.14662 D2 1.75760 0.00006 0.00000 -0.01331 -0.01327 1.74433 D3 0.51750 -0.00011 0.00000 -0.02261 -0.02250 0.49500 D4 -2.87266 -0.00003 0.00000 -0.02467 -0.02458 -2.89724 D5 -2.98480 -0.00016 0.00000 -0.00871 -0.00872 -2.99352 D6 -0.09177 -0.00008 0.00000 -0.01077 -0.01080 -0.10257 D7 1.30190 -0.00007 0.00000 0.01254 0.01237 1.31426 D8 -0.78066 -0.00018 0.00000 -0.00166 -0.00085 -0.78151 D9 -2.81033 -0.00006 0.00000 0.03207 0.03198 -2.77835 D10 -0.83457 -0.00030 0.00000 0.00659 0.00676 -0.82781 D11 -2.91712 -0.00042 0.00000 -0.00762 -0.00646 -2.92358 D12 1.33639 -0.00029 0.00000 0.02612 0.02637 1.36276 D13 -2.86669 -0.00025 0.00000 0.00190 0.00167 -2.86502 D14 1.33394 -0.00036 0.00000 -0.01230 -0.01155 1.32239 D15 -0.69574 -0.00024 0.00000 0.02143 0.02129 -0.67445 D16 -0.17674 -0.00005 0.00000 0.02778 0.02748 -0.14926 D17 -2.31523 -0.00063 0.00000 0.01616 0.01622 -2.29901 D18 1.90960 -0.00017 0.00000 0.03106 0.03105 1.94065 D19 1.52430 0.00009 0.00000 0.01467 0.01432 1.53862 D20 -0.61419 -0.00048 0.00000 0.00305 0.00306 -0.61113 D21 -2.67255 -0.00003 0.00000 0.01796 0.01789 -2.65466 D22 -2.96885 0.00005 0.00000 0.01708 0.01686 -2.95199 D23 1.17585 -0.00053 0.00000 0.00546 0.00559 1.18144 D24 -0.88251 -0.00007 0.00000 0.02036 0.02042 -0.86209 D25 -0.12446 0.00014 0.00000 0.01158 0.01165 -0.11281 D26 2.79814 0.00013 0.00000 0.00148 0.00148 2.79963 D27 -3.01632 0.00010 0.00000 0.01402 0.01411 -3.00221 D28 -0.09372 0.00009 0.00000 0.00393 0.00394 -0.08978 D29 1.10642 -0.00006 0.00000 -0.00166 -0.00163 1.10479 D30 -0.58266 -0.00008 0.00000 -0.00375 -0.00405 -0.58671 D31 2.94815 0.00008 0.00000 -0.00165 -0.00184 2.94632 D32 0.97761 -0.00003 0.00000 -0.00607 -0.00594 0.97167 D33 -1.81347 -0.00005 0.00000 0.00870 0.00881 -1.80466 D34 2.78063 -0.00007 0.00000 0.00661 0.00639 2.78703 D35 0.02826 0.00009 0.00000 0.00871 0.00860 0.03687 D36 -1.94228 -0.00002 0.00000 0.00429 0.00451 -1.93778 D37 1.31867 -0.00048 0.00000 -0.00005 -0.00056 1.31811 D38 -0.64145 -0.00038 0.00000 0.00153 0.00140 -0.64006 D39 -2.89064 -0.00012 0.00000 0.01121 0.01116 -2.87948 D40 -2.89697 -0.00051 0.00000 -0.00438 -0.00505 -2.90202 D41 1.42610 -0.00040 0.00000 -0.00281 -0.00310 1.42300 D42 -0.82309 -0.00014 0.00000 0.00687 0.00666 -0.81643 D43 -0.82157 -0.00038 0.00000 0.00110 0.00069 -0.82087 D44 -2.78169 -0.00027 0.00000 0.00268 0.00264 -2.77904 D45 1.25231 -0.00001 0.00000 0.01236 0.01241 1.26472 D46 0.86990 -0.00010 0.00000 0.01213 0.01210 0.88200 D47 3.02928 0.00010 0.00000 0.03027 0.03030 3.05959 D48 -1.21002 -0.00001 0.00000 0.02391 0.02395 -1.18608 D49 -0.88788 -0.00017 0.00000 0.01025 0.01023 -0.87764 D50 1.27151 0.00003 0.00000 0.02838 0.02843 1.29994 D51 -2.96779 -0.00008 0.00000 0.02203 0.02207 -2.94572 D52 -2.65266 -0.00031 0.00000 0.00870 0.00850 -2.64416 D53 -0.49327 -0.00011 0.00000 0.02683 0.02670 -0.46658 D54 1.55061 -0.00022 0.00000 0.02048 0.02034 1.57095 D55 -1.22291 -0.00026 0.00000 0.01521 0.01517 -1.20774 D56 0.93648 -0.00006 0.00000 0.03335 0.03337 0.96985 D57 2.98036 -0.00017 0.00000 0.02699 0.02701 3.00737 D58 0.29804 -0.00012 0.00000 0.01265 0.01254 0.31057 D59 2.27886 -0.00015 0.00000 0.00818 0.00811 2.28697 D60 -1.92354 -0.00006 0.00000 0.01127 0.01136 -1.91218 D61 -1.98103 0.00014 0.00000 0.03036 0.03136 -1.94967 D62 1.15908 0.00040 0.00000 0.00414 0.00435 1.16343 D63 -0.03093 -0.00010 0.00000 0.01801 0.01889 -0.01204 D64 3.10918 0.00016 0.00000 -0.00822 -0.00812 3.10106 D65 2.74750 -0.00040 0.00000 0.02686 0.02778 2.77528 D66 -0.39558 -0.00015 0.00000 0.00063 0.00078 -0.39481 D67 -0.37336 0.00036 0.00000 -0.00469 -0.00446 -0.37782 D68 1.92055 0.00039 0.00000 -0.00891 -0.01055 1.91000 D69 -1.93356 0.00022 0.00000 0.01129 0.01133 -1.92222 D70 -2.15092 -0.00031 0.00000 -0.01998 -0.01928 -2.17020 D71 0.14299 -0.00028 0.00000 -0.02420 -0.02537 0.11762 D72 2.57207 -0.00045 0.00000 -0.00399 -0.00348 2.56858 D73 -3.02380 -0.00043 0.00000 -0.01162 -0.01018 -3.03398 D74 1.39360 -0.00010 0.00000 -0.03346 -0.03301 1.36059 D75 -2.59567 -0.00008 0.00000 -0.03768 -0.03911 -2.63478 D76 -0.16660 -0.00024 0.00000 -0.01748 -0.01722 -0.18382 D77 0.52072 -0.00022 0.00000 -0.02511 -0.02392 0.49681 D78 1.62905 0.00103 0.00000 0.02103 0.02052 1.64957 D79 -1.94860 0.00065 0.00000 0.03166 0.03140 -1.91719 D80 -0.10654 0.00045 0.00000 -0.00267 -0.00291 -0.10945 D81 3.03638 0.00022 0.00000 0.02062 0.02113 3.05750 D82 0.19462 -0.00058 0.00000 -0.01262 -0.01310 0.18153 D83 -2.94959 0.00009 0.00000 0.00932 0.00939 -2.94020 D84 1.85569 0.00096 0.00000 0.03756 0.03760 1.89329 D85 -0.20752 0.00048 0.00000 0.02214 0.02328 -0.18424 D86 -2.71131 0.00061 0.00000 -0.01196 -0.01165 -2.72295 D87 -2.88136 -0.00071 0.00000 -0.29036 -0.28969 3.11213 D88 -1.28301 0.00022 0.00000 0.01331 0.01283 -1.27018 D89 2.93697 -0.00026 0.00000 -0.00211 -0.00149 2.93547 D90 0.43318 -0.00013 0.00000 -0.03620 -0.03642 0.39676 D91 0.26312 -0.00144 0.00000 -0.31461 -0.31447 -0.05134 D92 1.60788 -0.00021 0.00000 0.01427 0.01451 1.62240 D93 -1.99530 0.00100 0.00000 0.32375 0.32380 -1.67151 D94 -2.17028 -0.00039 0.00000 0.03688 0.03638 -2.13391 D95 -0.45882 0.00000 0.00000 -0.02253 -0.02235 -0.48117 D96 -2.62529 -0.00005 0.00000 -0.04015 -0.04003 -2.66532 D97 1.59917 -0.00018 0.00000 -0.04146 -0.04136 1.55781 D98 1.70653 0.00033 0.00000 -0.01959 -0.01957 1.68696 D99 -0.45994 0.00028 0.00000 -0.03721 -0.03726 -0.49719 D100 -2.51866 0.00015 0.00000 -0.03852 -0.03859 -2.55724 D101 -2.53208 0.00023 0.00000 -0.02317 -0.02316 -2.55523 D102 1.58464 0.00017 0.00000 -0.04079 -0.04084 1.54380 D103 -0.47408 0.00005 0.00000 -0.04209 -0.04217 -0.51625 D104 0.53501 0.00036 0.00000 0.00371 0.00376 0.53877 D105 -1.61614 -0.00004 0.00000 0.00145 0.00140 -1.61474 D106 2.60093 -0.00007 0.00000 -0.00444 -0.00436 2.59656 Item Value Threshold Converged? Maximum Force 0.001604 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.092145 0.001800 NO RMS Displacement 0.017656 0.001200 NO Predicted change in Energy=-7.519529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902327 1.572456 -0.201178 2 6 0 -2.882140 0.936517 1.014914 3 6 0 -2.791840 -0.461538 1.061450 4 6 0 -2.861805 -1.153758 -0.112872 5 6 0 -0.965659 -0.326595 -1.112777 6 6 0 -0.017749 -1.120864 -0.303489 7 8 0 0.660762 -0.213697 0.512424 8 6 0 0.308760 1.086703 0.171234 9 6 0 -0.853297 1.000656 -0.766778 10 6 0 -3.451803 0.909640 -1.467500 11 6 0 -3.753802 -0.588936 -1.209119 12 1 0 -2.832326 2.644125 -0.221741 13 1 0 -2.702263 1.511536 1.902309 14 1 0 -2.462773 -0.940762 1.962855 15 1 0 -2.619032 -2.198391 -0.138551 16 1 0 -1.346592 -0.727599 -2.022244 17 8 0 0.183569 -2.294690 -0.256652 18 8 0 0.895329 2.038439 0.579988 19 1 0 -0.984904 1.840848 -1.414814 20 1 0 -2.768302 1.015154 -2.313370 21 1 0 -4.366716 1.420591 -1.742611 22 1 0 -3.677023 -1.163237 -2.122504 23 1 0 -4.773423 -0.686327 -0.850043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372482 0.000000 3 C 2.396575 1.401741 0.000000 4 C 2.727945 2.375197 1.364952 0.000000 5 C 2.861483 3.129763 2.842606 2.297690 0.000000 6 C 3.947813 3.765068 3.161226 2.850627 1.477952 7 O 4.049095 3.758675 3.504756 3.699079 2.302014 8 C 3.268902 3.303966 3.578164 3.892668 2.295700 9 C 2.201222 2.700878 3.039470 3.017150 1.376203 10 C 1.531280 2.547080 2.951486 2.537859 2.799110 11 C 2.532305 2.834276 2.469228 1.521986 2.802114 12 H 1.074150 2.108963 3.360561 3.799558 3.619885 13 H 2.113858 1.072601 2.146646 3.345176 3.935132 14 H 3.345521 2.144443 1.072600 2.124437 3.475351 15 H 3.781992 3.350724 2.118141 1.072779 2.680742 16 H 3.320670 3.788340 3.415948 2.474507 1.064446 17 O 4.947792 4.632078 3.735090 3.255257 2.434558 18 O 3.905067 3.958872 4.480726 4.978577 3.452841 19 H 2.285050 3.212615 3.833782 3.766361 2.188471 20 H 2.188585 3.331159 3.683828 3.091135 2.547790 21 H 2.131552 3.168949 3.726313 3.398247 3.875118 22 H 3.431569 3.858004 3.378387 2.168708 3.011812 23 H 3.004019 3.112658 2.762428 2.101476 3.833733 6 7 8 9 10 6 C 0.000000 7 O 1.396081 0.000000 8 C 2.281518 1.389733 0.000000 9 C 2.326720 2.324519 1.495877 0.000000 10 C 4.155791 4.700551 4.105927 2.692866 0.000000 11 C 3.880877 4.753197 4.606251 3.336974 1.550385 12 H 4.701454 4.572506 3.527947 2.629565 2.223534 13 H 4.359093 4.027176 3.499052 3.286898 3.504240 14 H 3.338697 3.519779 3.873231 3.716237 4.021132 15 H 2.820451 3.888422 4.411323 3.707612 3.481303 16 H 2.207850 3.273852 3.292905 2.192350 2.724006 17 O 1.191885 2.269300 3.410657 3.492081 4.994979 18 O 3.405207 2.265327 1.190355 2.438948 4.935986 19 H 3.307895 3.262456 2.181249 1.069202 2.637331 20 H 4.020912 4.610170 3.955589 2.461585 1.092614 21 H 5.238662 5.747314 5.063038 3.670518 1.083431 22 H 4.086673 5.163415 5.119563 3.807079 2.185538 23 H 4.806661 5.622283 5.478616 4.268517 2.162185 11 12 13 14 15 11 C 0.000000 12 H 3.503815 0.000000 13 H 3.898551 2.410657 0.000000 14 H 3.442667 4.214315 2.464708 0.000000 15 H 2.241464 4.847925 4.235043 2.453967 0.000000 16 H 2.544614 4.100944 4.717382 4.143949 2.707515 17 O 4.395416 5.786946 5.241803 3.709779 2.806741 18 O 5.631911 3.860704 3.868958 4.697319 5.551374 19 H 3.689574 2.341291 3.749810 4.618452 4.540338 20 H 2.182587 2.651898 4.245316 4.712224 3.883167 21 H 2.167597 2.482827 4.008006 4.788681 4.327174 22 H 1.081661 4.338481 4.929877 4.267793 2.475270 23 H 1.085379 3.905706 4.086043 3.649142 2.726529 16 17 18 19 20 16 H 0.000000 17 O 2.813269 0.000000 18 O 4.410078 4.470188 0.000000 19 H 2.663965 4.450769 2.748372 0.000000 20 H 2.267863 4.888630 4.779208 2.160945 0.000000 21 H 3.716728 6.059413 5.784922 3.423553 1.745014 22 H 2.372919 4.434610 6.201661 4.095468 2.368035 23 H 3.622007 5.245066 6.450124 4.588950 3.009464 21 22 23 21 H 0.000000 22 H 2.701141 0.000000 23 H 2.324047 1.746051 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 1.451965 -1.470673 0.073270 2 6 0 1.189375 -1.003868 1.336933 3 6 0 1.074553 0.376351 1.553010 4 6 0 1.361530 1.219186 0.518424 5 6 0 -0.295369 0.560726 -0.930884 6 6 0 -1.391492 1.252145 -0.220393 7 8 0 -2.203611 0.253087 0.319412 8 6 0 -1.776315 -0.994414 -0.119357 9 6 0 -0.456083 -0.799294 -0.795051 10 6 0 2.227520 -0.651327 -0.962107 11 6 0 2.455408 0.794489 -0.450857 12 1 0 1.400477 -2.528750 -0.104558 13 1 0 0.848553 -1.690442 2.087219 14 1 0 0.571655 0.734544 2.430086 15 1 0 1.115429 2.261082 0.587278 16 1 0 0.249117 1.075032 -1.687238 17 8 0 -1.612526 2.411712 -0.055657 18 8 0 -2.419021 -1.984155 0.036481 19 1 0 -0.191408 -1.546448 -1.512617 20 1 0 1.721668 -0.632503 -1.930385 21 1 0 3.184576 -1.133419 -1.121649 22 1 0 2.549461 1.487449 -1.276054 23 1 0 3.385169 0.828379 0.108110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2550022 0.7991097 0.6201309 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.7357593099 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.56D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.005256 -0.001162 -0.006381 Ang= -0.96 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.592864674 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000997511 0.000822550 0.004629084 2 6 -0.000200840 0.000923499 -0.002027985 3 6 0.002603711 -0.001938909 -0.002873909 4 6 -0.002503823 0.000754849 0.003368262 5 6 0.003282170 0.004373391 0.000168945 6 6 -0.004668800 -0.000147957 0.004617308 7 8 0.000601507 0.000495690 -0.002042252 8 6 -0.011343347 0.003236063 0.012635970 9 6 0.018521385 -0.008532679 -0.024950000 10 6 -0.000533441 -0.001261633 0.000501943 11 6 0.000483038 0.000841675 0.000502789 12 1 0.000840085 -0.000177338 -0.000519444 13 1 -0.000623212 -0.000097025 0.000012730 14 1 -0.000008217 0.000064890 -0.000077256 15 1 -0.000555068 -0.000121584 -0.000423307 16 1 0.000664629 -0.000330404 0.001051712 17 8 0.001366900 0.000426317 -0.001366786 18 8 -0.000196502 0.000159094 0.000650799 19 1 -0.000626855 -0.003429801 -0.000320257 20 1 -0.005475713 0.003859926 0.006845375 21 1 -0.001480989 -0.000587932 0.000744125 22 1 0.001296862 0.000381186 -0.000099827 23 1 -0.000445971 0.000286132 -0.001028020 ------------------------------------------------------------------- Cartesian Forces: Max 0.024950000 RMS 0.004817941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004409971 RMS 0.000758690 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 --- -0.02463 -0.00157 0.01026 0.01245 0.01350 Eigenvalues --- 0.01666 0.01837 0.01921 0.02099 0.02388 Eigenvalues --- 0.02967 0.03369 0.03658 0.03845 0.03977 Eigenvalues --- 0.04168 0.04295 0.04831 0.05350 0.05797 Eigenvalues --- 0.05994 0.06194 0.06532 0.07009 0.07310 Eigenvalues --- 0.07620 0.08129 0.08477 0.09433 0.09881 Eigenvalues --- 0.10151 0.11198 0.13298 0.13991 0.15284 Eigenvalues --- 0.15623 0.16458 0.19621 0.23931 0.24986 Eigenvalues --- 0.25036 0.25794 0.28917 0.30664 0.31291 Eigenvalues --- 0.32814 0.34825 0.35396 0.35553 0.35705 Eigenvalues --- 0.36421 0.36423 0.36765 0.36986 0.36988 Eigenvalues --- 0.37089 0.37472 0.38537 0.42469 0.42806 Eigenvalues --- 0.43634 1.11254 1.112691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D74 D72 D94 1 0.41636 0.36293 -0.19166 0.17229 0.17209 D16 A56 D69 A24 D75 1 0.16060 0.16017 0.15593 -0.14992 -0.14765 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05044 -0.06799 -0.00027 -0.02463 2 R2 -0.20535 0.41636 0.00270 -0.00157 3 R3 0.03238 -0.02178 0.00115 0.01026 4 R4 0.00177 0.00148 0.00014 0.01245 5 R5 -0.03598 0.08269 -0.00040 0.01350 6 R6 -0.00052 0.00147 0.00082 0.01666 7 R7 0.04611 -0.05755 -0.00002 0.01837 8 R8 -0.00052 0.00161 -0.00046 0.01921 9 R9 -0.22282 0.36293 -0.00046 0.02099 10 R10 0.00696 -0.00870 -0.00109 0.02388 11 R11 0.00197 0.00019 -0.00105 0.02967 12 R12 0.07840 0.04612 -0.00014 0.03369 13 R13 0.00811 0.00636 -0.00113 0.03658 14 R14 0.08380 -0.05776 -0.00049 0.03845 15 R15 0.01225 -0.00567 0.00111 0.03977 16 R16 -0.02124 -0.01488 -0.00042 0.04168 17 R17 0.00008 0.00002 0.00038 0.04295 18 R18 -0.00952 -0.01300 0.00133 0.04831 19 R19 0.01364 0.01722 0.00209 0.05350 20 R20 0.00032 0.00055 -0.00133 0.05797 21 R21 0.00429 0.00784 0.00147 0.05994 22 R22 0.24783 0.02290 -0.00005 0.06194 23 R23 0.00325 0.00042 -0.00142 0.06532 24 R24 0.04775 -0.00924 0.00015 0.07009 25 R25 -0.00053 -0.00260 -0.00047 0.07310 26 R26 0.00046 0.00239 0.00032 0.07620 27 R27 -0.00155 0.00008 0.00152 0.08129 28 A1 0.03368 -0.03716 -0.00215 0.08477 29 A2 -0.01738 0.01972 0.00116 0.09433 30 A3 -0.01293 -0.00220 -0.00195 0.09881 31 A4 0.07549 -0.05817 0.00089 0.10151 32 A5 0.00288 -0.02834 -0.00214 0.11198 33 A6 -0.00766 0.02450 -0.00083 0.13298 34 A7 -0.01086 0.01377 0.00086 0.13991 35 A8 0.00170 -0.00421 -0.00002 0.15284 36 A9 0.01353 -0.00975 -0.00005 0.15623 37 A10 -0.01516 0.00627 -0.00038 0.16458 38 A11 0.01610 -0.01201 -0.00238 0.19621 39 A12 0.00276 0.00089 0.00011 0.23931 40 A13 0.05014 -0.04156 0.00012 0.24986 41 A14 -0.01473 0.01288 -0.00006 0.25036 42 A15 -0.01464 0.01048 -0.00068 0.25794 43 A16 0.05195 -0.05613 0.00045 0.28917 44 A17 0.04076 -0.02691 -0.00066 0.30664 45 A18 0.01455 -0.03048 -0.00049 0.31291 46 A19 -0.01143 0.01523 0.00232 0.32814 47 A20 0.04723 -0.03244 -0.00232 0.34825 48 A21 0.00282 -0.00471 0.00007 0.35396 49 A22 -0.02505 -0.02359 0.00002 0.35553 50 A23 -0.00320 0.00969 0.00060 0.35705 51 A24 0.14751 -0.14992 -0.00002 0.36421 52 A25 -0.00932 0.01536 0.00002 0.36423 53 A26 0.00935 0.01199 -0.00135 0.36765 54 A27 -0.05040 0.03970 0.00004 0.36986 55 A28 0.01533 -0.00309 0.00003 0.36988 56 A29 -0.00977 -0.00700 -0.00038 0.37089 57 A30 -0.00483 0.01067 -0.00361 0.37472 58 A31 0.00144 -0.00718 -0.00150 0.38537 59 A32 0.02498 0.00691 -0.00388 0.42469 60 A33 -0.01147 0.00695 0.00184 0.42806 61 A34 -0.01315 -0.01281 -0.00293 0.43634 62 A35 0.01084 -0.04627 0.00030 1.11254 63 A36 -0.01234 0.06598 -0.00018 1.11269 64 A37 0.14567 -0.11728 0.000001000.00000 65 A38 -0.03479 -0.01198 0.000001000.00000 66 A39 -0.06226 0.04121 0.000001000.00000 67 A40 0.04556 -0.05233 0.000001000.00000 68 A41 -0.00723 0.04989 0.000001000.00000 69 A42 -0.00933 0.06431 0.000001000.00000 70 A43 0.00781 0.00234 0.000001000.00000 71 A44 -0.00737 0.00169 0.000001000.00000 72 A45 0.00117 0.03012 0.000001000.00000 73 A46 -0.00175 -0.01310 0.000001000.00000 74 A47 0.00900 0.00031 0.000001000.00000 75 A48 -0.00237 -0.00521 0.000001000.00000 76 A49 0.00132 -0.01531 0.000001000.00000 77 A50 0.00306 0.00820 0.000001000.00000 78 A51 -0.00705 0.00510 0.000001000.00000 79 A52 0.00251 -0.01179 0.000001000.00000 80 A53 -0.00364 0.00712 0.000001000.00000 81 A54 0.00330 -0.00321 0.000001000.00000 82 A55 0.00237 -0.00715 0.000001000.00000 83 A56 -0.14659 0.16017 0.000001000.00000 84 A57 -0.11529 0.09282 0.000001000.00000 85 D1 0.01020 -0.03648 0.000001000.00000 86 D2 0.03163 -0.03877 0.000001000.00000 87 D3 0.11965 -0.12717 0.000001000.00000 88 D4 0.14109 -0.12946 0.000001000.00000 89 D5 -0.00987 0.01915 0.000001000.00000 90 D6 0.01156 0.01685 0.000001000.00000 91 D7 -0.03061 0.04170 0.000001000.00000 92 D8 0.01537 0.05585 0.000001000.00000 93 D9 -0.06815 0.06375 0.000001000.00000 94 D10 -0.02439 0.03133 0.000001000.00000 95 D11 0.02160 0.04548 0.000001000.00000 96 D12 -0.06192 0.05338 0.000001000.00000 97 D13 -0.03387 0.02243 0.000001000.00000 98 D14 0.01211 0.03659 0.000001000.00000 99 D15 -0.07141 0.04449 0.000001000.00000 100 D16 -0.16899 0.16060 0.000001000.00000 101 D17 -0.17609 0.13757 0.000001000.00000 102 D18 -0.17728 0.14716 0.000001000.00000 103 D19 -0.08189 0.08070 0.000001000.00000 104 D20 -0.08899 0.05767 0.000001000.00000 105 D21 -0.09018 0.06726 0.000001000.00000 106 D22 -0.04157 0.02262 0.000001000.00000 107 D23 -0.04867 -0.00042 0.000001000.00000 108 D24 -0.04986 0.00918 0.000001000.00000 109 D25 0.02639 -0.00691 0.000001000.00000 110 D26 0.04451 -0.03006 0.000001000.00000 111 D27 0.00656 -0.00543 0.000001000.00000 112 D28 0.02469 -0.02858 0.000001000.00000 113 D29 -0.02981 0.03516 0.000001000.00000 114 D30 -0.10061 0.08582 0.000001000.00000 115 D31 0.01536 -0.02490 0.000001000.00000 116 D32 -0.02217 0.02325 0.000001000.00000 117 D33 -0.04995 0.06036 0.000001000.00000 118 D34 -0.12075 0.11101 0.000001000.00000 119 D35 -0.00478 0.00030 0.000001000.00000 120 D36 -0.04231 0.04845 0.000001000.00000 121 D37 -0.04522 0.03895 0.000001000.00000 122 D38 -0.02475 0.02923 0.000001000.00000 123 D39 -0.02384 0.03944 0.000001000.00000 124 D40 -0.04627 0.04183 0.000001000.00000 125 D41 -0.02581 0.03211 0.000001000.00000 126 D42 -0.02490 0.04232 0.000001000.00000 127 D43 -0.04798 0.04810 0.000001000.00000 128 D44 -0.02751 0.03838 0.000001000.00000 129 D45 -0.02660 0.04859 0.000001000.00000 130 D46 0.03982 -0.03465 0.000001000.00000 131 D47 0.03205 -0.01526 0.000001000.00000 132 D48 0.03267 -0.02812 0.000001000.00000 133 D49 -0.03698 0.02522 0.000001000.00000 134 D50 -0.04475 0.04461 0.000001000.00000 135 D51 -0.04413 0.03175 0.000001000.00000 136 D52 -0.07484 0.07304 0.000001000.00000 137 D53 -0.08261 0.09243 0.000001000.00000 138 D54 -0.08199 0.07957 0.000001000.00000 139 D55 -0.03996 0.04324 0.000001000.00000 140 D56 -0.04773 0.06262 0.000001000.00000 141 D57 -0.04711 0.04976 0.000001000.00000 142 D58 -0.02011 0.03749 0.000001000.00000 143 D59 -0.01051 0.03450 0.000001000.00000 144 D60 -0.02993 0.05639 0.000001000.00000 145 D61 -0.01270 -0.06230 0.000001000.00000 146 D62 0.01733 -0.03792 0.000001000.00000 147 D63 -0.02866 -0.05779 0.000001000.00000 148 D64 0.00136 -0.03341 0.000001000.00000 149 D65 -0.16959 0.12309 0.000001000.00000 150 D66 -0.13957 0.14747 0.000001000.00000 151 D67 0.02077 -0.01711 0.000001000.00000 152 D68 -0.00755 0.02690 0.000001000.00000 153 D69 -0.15737 0.15593 0.000001000.00000 154 D70 0.05434 -0.00075 0.000001000.00000 155 D71 0.02603 0.04326 0.000001000.00000 156 D72 -0.12380 0.17229 0.000001000.00000 157 D73 0.03501 0.04834 0.000001000.00000 158 D74 0.19261 -0.19166 0.000001000.00000 159 D75 0.16430 -0.14765 0.000001000.00000 160 D76 0.01447 -0.01862 0.000001000.00000 161 D77 0.17328 -0.14257 0.000001000.00000 162 D78 0.05462 -0.11228 0.000001000.00000 163 D79 -0.10192 0.09782 0.000001000.00000 164 D80 0.01666 0.04687 0.000001000.00000 165 D81 -0.00992 0.02550 0.000001000.00000 166 D82 0.00350 -0.02137 0.000001000.00000 167 D83 -0.01383 -0.07149 0.000001000.00000 168 D84 -0.04277 -0.04476 0.000001000.00000 169 D85 -0.01764 -0.01568 0.000001000.00000 170 D86 0.13655 -0.12780 0.000001000.00000 171 D87 -0.17899 0.06125 0.000001000.00000 172 D88 -0.02360 0.01076 0.000001000.00000 173 D89 0.00154 0.03985 0.000001000.00000 174 D90 0.15573 -0.07227 0.000001000.00000 175 D91 -0.15982 0.11677 0.000001000.00000 176 D92 -0.06231 0.04155 0.000001000.00000 177 D93 0.09645 -0.03643 0.000001000.00000 178 D94 -0.23032 0.17209 0.000001000.00000 179 D95 0.08998 -0.08332 0.000001000.00000 180 D96 0.09964 -0.10143 0.000001000.00000 181 D97 0.09685 -0.09491 0.000001000.00000 182 D98 0.09265 -0.04350 0.000001000.00000 183 D99 0.10231 -0.06161 0.000001000.00000 184 D100 0.09952 -0.05510 0.000001000.00000 185 D101 0.09810 -0.06499 0.000001000.00000 186 D102 0.10776 -0.08311 0.000001000.00000 187 D103 0.10497 -0.07659 0.000001000.00000 188 D104 0.01418 0.00799 0.000001000.00000 189 D105 0.01632 -0.01564 0.000001000.00000 190 D106 0.01351 -0.00068 0.000001000.00000 RFO step: Lambda0=2.973265584D-06 Lambda=-3.93827641D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03024094 RMS(Int)= 0.05739995 Iteration 2 RMS(Cart)= 0.00841810 RMS(Int)= 0.03356587 Iteration 3 RMS(Cart)= 0.00713023 RMS(Int)= 0.01160415 Iteration 4 RMS(Cart)= 0.00249134 RMS(Int)= 0.00735002 Iteration 5 RMS(Cart)= 0.00077793 RMS(Int)= 0.00733072 Iteration 6 RMS(Cart)= 0.00002066 RMS(Int)= 0.00733065 Iteration 7 RMS(Cart)= 0.00000315 RMS(Int)= 0.00733064 Iteration 8 RMS(Cart)= 0.00000013 RMS(Int)= 0.00733064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59361 -0.00223 0.00000 -0.00754 -0.00706 2.58656 R2 4.15971 0.00111 0.00000 0.04683 0.05513 4.21484 R3 2.89370 0.00019 0.00000 -0.00733 -0.01213 2.88157 R4 2.02985 -0.00011 0.00000 -0.00006 -0.00006 2.02979 R5 2.64891 0.00062 0.00000 0.00219 0.00241 2.65132 R6 2.02692 -0.00015 0.00000 -0.00059 -0.00059 2.02634 R7 2.57939 -0.00277 0.00000 -0.01626 -0.01648 2.56291 R8 2.02692 -0.00010 0.00000 -0.00066 -0.00066 2.02626 R9 4.34200 0.00059 0.00000 0.07238 0.07439 4.41639 R10 2.87614 0.00046 0.00000 0.01118 0.00270 2.87884 R11 2.02726 0.00000 0.00000 0.00021 0.00021 2.02747 R12 4.67614 0.00006 0.00000 0.04902 0.05531 4.73145 R13 2.79293 -0.00068 0.00000 -0.00254 -0.00270 2.79022 R14 2.60065 -0.00441 0.00000 -0.02622 -0.02234 2.57830 R15 2.01151 -0.00076 0.00000 0.00057 0.00005 2.01156 R16 2.63821 -0.00064 0.00000 0.00687 0.00397 2.64218 R17 2.25234 -0.00024 0.00000 -0.00141 -0.00141 2.25093 R18 2.62622 -0.00084 0.00000 0.00185 -0.00107 2.62515 R19 2.82680 -0.00090 0.00000 -0.01287 -0.00954 2.81726 R20 2.24944 0.00025 0.00000 -0.00040 -0.00040 2.24904 R21 2.02050 -0.00242 0.00000 -0.01169 -0.01169 2.00881 R22 4.65172 -0.00074 0.00000 -0.03563 -0.02598 4.62574 R23 2.92980 -0.00131 0.00000 -0.00642 -0.01330 2.91650 R24 2.06474 0.00240 0.00000 0.00497 -0.02632 2.03842 R25 2.04739 0.00078 0.00000 0.00409 0.00409 2.05147 R26 2.04404 -0.00003 0.00000 -0.00074 -0.00074 2.04330 R27 2.05107 0.00005 0.00000 0.00066 0.00066 2.05173 A1 1.66455 -0.00013 0.00000 -0.01775 -0.01859 1.64596 A2 2.13821 0.00042 0.00000 0.01265 0.00218 2.14039 A3 2.06950 0.00057 0.00000 -0.00400 -0.00397 2.06553 A4 1.57989 -0.00044 0.00000 -0.00974 -0.00576 1.57413 A5 1.76561 0.00025 0.00000 0.00557 0.00372 1.76933 A6 2.02573 -0.00088 0.00000 -0.00075 0.00879 2.03452 A7 2.08575 -0.00031 0.00000 0.00656 0.00798 2.09373 A8 2.07959 0.00028 0.00000 -0.00256 -0.00324 2.07635 A9 2.09026 0.00008 0.00000 -0.00387 -0.00474 2.08553 A10 2.06456 0.00035 0.00000 -0.00117 -0.00011 2.06445 A11 2.08665 -0.00012 0.00000 -0.00030 -0.00104 2.08561 A12 2.10850 -0.00016 0.00000 0.00080 0.00033 2.10883 A13 1.72089 -0.00047 0.00000 -0.01372 -0.01635 1.70454 A14 2.05050 0.00027 0.00000 0.00089 -0.00135 2.04915 A15 2.09766 0.00000 0.00000 -0.00508 -0.00437 2.09329 A16 2.14734 -0.00060 0.00000 -0.01535 -0.01881 2.12852 A17 1.60741 -0.00004 0.00000 0.00636 0.01240 1.61981 A18 1.72479 0.00009 0.00000 -0.00139 -0.00275 1.72204 A19 2.06776 -0.00010 0.00000 0.00789 0.00857 2.07634 A20 1.30693 0.00011 0.00000 0.01687 0.02336 1.33028 A21 1.58146 0.00006 0.00000 -0.00525 -0.00598 1.57548 A22 1.66847 -0.00036 0.00000 0.00365 -0.00637 1.66210 A23 1.88090 0.00016 0.00000 -0.02533 -0.02237 1.85853 A24 1.51163 -0.00010 0.00000 -0.00888 -0.00641 1.50522 A25 1.90526 0.00020 0.00000 -0.01313 -0.00959 1.89567 A26 2.08854 0.00018 0.00000 0.03236 0.03349 2.12203 A27 2.22352 -0.00027 0.00000 -0.00502 -0.00932 2.21421 A28 1.85722 -0.00031 0.00000 0.00201 0.00187 1.85908 A29 2.29044 0.00025 0.00000 0.00168 0.00073 2.29117 A30 2.13518 0.00010 0.00000 -0.00198 -0.00262 2.13256 A31 1.91925 -0.00016 0.00000 0.00267 0.00230 1.92155 A32 1.87223 -0.00069 0.00000 -0.01648 -0.01140 1.86083 A33 2.14008 0.00021 0.00000 0.00950 0.00470 2.14478 A34 2.27067 0.00048 0.00000 0.00901 0.00425 2.27492 A35 1.81226 0.00059 0.00000 0.03074 0.02859 1.84085 A36 2.14965 -0.00123 0.00000 -0.05235 -0.07332 2.07633 A37 1.40710 0.00007 0.00000 -0.01359 -0.00825 1.39885 A38 1.85101 0.00104 0.00000 0.02776 0.02191 1.87292 A39 2.20860 -0.00046 0.00000 0.02298 0.02393 2.23253 A40 1.35329 0.00123 0.00000 0.04753 0.04295 1.39623 A41 2.01582 -0.00046 0.00000 -0.03031 -0.01509 2.00073 A42 3.07815 -0.00228 0.00000 -0.07057 -0.07571 3.00244 A43 1.06879 -0.00154 0.00000 -0.01761 -0.00309 1.06569 A44 1.92886 -0.00024 0.00000 -0.01341 -0.00349 1.92537 A45 1.95405 -0.00037 0.00000 -0.01727 -0.01753 1.93652 A46 1.88481 0.00029 0.00000 0.02015 0.01889 1.90369 A47 1.92220 0.00052 0.00000 0.02196 0.01003 1.93223 A48 1.91099 -0.00026 0.00000 -0.00329 -0.00472 1.90627 A49 1.86099 0.00005 0.00000 -0.00779 -0.00280 1.85819 A50 1.94398 0.00008 0.00000 0.01466 0.01211 1.95609 A51 1.94935 -0.00006 0.00000 0.01244 0.01282 1.96217 A52 1.85353 0.00044 0.00000 -0.01196 -0.01101 1.84251 A53 1.93761 -0.00008 0.00000 0.00471 0.00534 1.94295 A54 1.90165 -0.00048 0.00000 -0.02234 -0.02177 1.87989 A55 1.87381 0.00012 0.00000 0.00003 -0.00032 1.87349 A56 1.18612 0.00029 0.00000 0.01398 0.01214 1.19826 A57 1.57048 -0.00017 0.00000 0.02215 0.03196 1.60244 D1 -1.14662 0.00035 0.00000 -0.00286 -0.00366 -1.15028 D2 1.74433 0.00058 0.00000 -0.00284 -0.00434 1.73999 D3 0.49500 -0.00021 0.00000 -0.02419 -0.02226 0.47274 D4 -2.89724 0.00002 0.00000 -0.02416 -0.02294 -2.92018 D5 -2.99352 -0.00001 0.00000 0.00216 0.00387 -2.98966 D6 -0.10257 0.00022 0.00000 0.00219 0.00318 -0.09939 D7 1.31426 -0.00041 0.00000 -0.01422 -0.01927 1.29499 D8 -0.78151 -0.00154 0.00000 -0.04503 -0.02495 -0.80646 D9 -2.77835 -0.00088 0.00000 0.00611 0.00328 -2.77507 D10 -0.82781 -0.00077 0.00000 -0.02454 -0.01971 -0.84752 D11 -2.92358 -0.00190 0.00000 -0.05536 -0.02539 -2.94897 D12 1.36276 -0.00125 0.00000 -0.00421 0.00284 1.36561 D13 -2.86502 0.00020 0.00000 -0.02218 -0.02782 -2.89284 D14 1.32239 -0.00093 0.00000 -0.05300 -0.03349 1.28890 D15 -0.67445 -0.00027 0.00000 -0.00185 -0.00526 -0.67971 D16 -0.14926 0.00004 0.00000 0.02608 0.02229 -0.12697 D17 -2.29901 -0.00020 0.00000 0.01973 0.02419 -2.27482 D18 1.94065 -0.00023 0.00000 0.02662 0.02616 1.96680 D19 1.53862 -0.00036 0.00000 -0.00021 -0.00335 1.53527 D20 -0.61113 -0.00060 0.00000 -0.00656 -0.00145 -0.61258 D21 -2.65466 -0.00063 0.00000 0.00032 0.00051 -2.65415 D22 -2.95199 -0.00041 0.00000 0.00103 -0.00107 -2.95306 D23 1.18144 -0.00065 0.00000 -0.00532 0.00083 1.18227 D24 -0.86209 -0.00068 0.00000 0.00157 0.00280 -0.85929 D25 -0.11281 0.00000 0.00000 0.00311 0.00306 -0.10975 D26 2.79963 0.00028 0.00000 0.00000 -0.00078 2.79884 D27 -3.00221 -0.00026 0.00000 0.00288 0.00352 -2.99869 D28 -0.08978 0.00002 0.00000 -0.00022 -0.00032 -0.09010 D29 1.10479 0.00029 0.00000 0.02397 0.02494 1.12973 D30 -0.58671 0.00054 0.00000 0.02393 0.01985 -0.56686 D31 2.94632 0.00010 0.00000 0.01183 0.00990 2.95621 D32 0.97167 0.00055 0.00000 0.03854 0.03947 1.01114 D33 -1.80466 0.00000 0.00000 0.02728 0.02902 -1.77564 D34 2.78703 0.00025 0.00000 0.02723 0.02393 2.81096 D35 0.03687 -0.00019 0.00000 0.01513 0.01398 0.05085 D36 -1.93778 0.00026 0.00000 0.04184 0.04355 -1.89422 D37 1.31811 -0.00048 0.00000 -0.05540 -0.05652 1.26159 D38 -0.64006 -0.00060 0.00000 -0.03669 -0.03888 -0.67894 D39 -2.87948 -0.00030 0.00000 -0.02363 -0.02324 -2.90272 D40 -2.90202 -0.00028 0.00000 -0.05496 -0.05764 -2.95966 D41 1.42300 -0.00040 0.00000 -0.03625 -0.04000 1.38300 D42 -0.81643 -0.00010 0.00000 -0.02319 -0.02436 -0.84079 D43 -0.82087 -0.00038 0.00000 -0.04583 -0.04677 -0.86764 D44 -2.77904 -0.00050 0.00000 -0.02712 -0.02913 -2.80817 D45 1.26472 -0.00020 0.00000 -0.01406 -0.01349 1.25123 D46 0.88200 -0.00066 0.00000 -0.01427 -0.01408 0.86792 D47 3.05959 -0.00076 0.00000 0.01236 0.01248 3.07207 D48 -1.18608 -0.00039 0.00000 0.01186 0.01222 -1.17385 D49 -0.87764 -0.00014 0.00000 -0.00223 -0.00198 -0.87962 D50 1.29994 -0.00024 0.00000 0.02441 0.02459 1.32453 D51 -2.94572 0.00013 0.00000 0.02391 0.02433 -2.92139 D52 -2.64416 -0.00021 0.00000 -0.00533 -0.00718 -2.65134 D53 -0.46658 -0.00031 0.00000 0.02131 0.01939 -0.44718 D54 1.57095 0.00007 0.00000 0.02080 0.01913 1.59008 D55 -1.20774 -0.00003 0.00000 -0.00446 -0.00342 -1.21116 D56 0.96985 -0.00013 0.00000 0.02218 0.02315 0.99300 D57 3.00737 0.00025 0.00000 0.02168 0.02289 3.03026 D58 0.31057 -0.00047 0.00000 -0.03081 -0.03055 0.28002 D59 2.28697 -0.00007 0.00000 -0.01954 -0.01849 2.26848 D60 -1.91218 -0.00022 0.00000 -0.01206 -0.01102 -1.92320 D61 -1.94967 -0.00085 0.00000 0.00807 0.02135 -1.92833 D62 1.16343 0.00080 0.00000 0.07812 0.07933 1.24276 D63 -0.01204 -0.00078 0.00000 -0.02105 -0.00756 -0.01960 D64 3.10106 0.00087 0.00000 0.04900 0.05043 -3.13170 D65 2.77528 -0.00054 0.00000 0.01331 0.02974 2.80502 D66 -0.39481 0.00111 0.00000 0.08335 0.08772 -0.30708 D67 -0.37782 0.00070 0.00000 0.02590 0.02927 -0.34855 D68 1.91000 0.00018 0.00000 -0.00204 -0.02841 1.88159 D69 -1.92222 0.00029 0.00000 0.01529 0.01230 -1.90992 D70 -2.17020 0.00096 0.00000 0.03794 0.04948 -2.12072 D71 0.11762 0.00044 0.00000 0.01001 -0.00820 0.10942 D72 2.56858 0.00055 0.00000 0.02734 0.03251 2.60110 D73 -3.03398 0.00018 0.00000 0.03591 0.05909 -2.97489 D74 1.36059 0.00057 0.00000 -0.00928 -0.00141 1.35918 D75 -2.63478 0.00005 0.00000 -0.03722 -0.05909 -2.69387 D76 -0.18382 0.00016 0.00000 -0.01989 -0.01837 -0.20219 D77 0.49681 -0.00021 0.00000 -0.01131 0.00820 0.50501 D78 1.64957 -0.00048 0.00000 -0.00130 -0.01183 1.63774 D79 -1.91719 -0.00006 0.00000 0.04043 0.03517 -1.88202 D80 -0.10945 0.00085 0.00000 0.02569 0.02275 -0.08671 D81 3.05750 -0.00062 0.00000 -0.03672 -0.02880 3.02870 D82 0.18153 -0.00075 0.00000 -0.02286 -0.02988 0.15165 D83 -2.94020 -0.00087 0.00000 -0.12040 -0.12065 -3.06085 D84 1.89329 0.00099 0.00000 0.03762 0.02989 1.92319 D85 -0.18424 0.00010 0.00000 0.00622 0.02236 -0.16188 D86 -2.72295 0.00009 0.00000 -0.02989 -0.02758 -2.75053 D87 3.11213 -0.00138 0.00000 -0.56917 -0.55100 2.56112 D88 -1.27018 0.00112 0.00000 0.14500 0.12991 -1.14027 D89 2.93547 0.00022 0.00000 0.11360 0.12238 3.05785 D90 0.39676 0.00022 0.00000 0.07749 0.07244 0.46920 D91 -0.05134 -0.00125 0.00000 -0.46180 -0.45099 -0.50233 D92 1.62240 -0.00094 0.00000 -0.00785 0.00005 1.62245 D93 -1.67151 0.00060 0.00000 0.56108 0.55740 -1.11411 D94 -2.13391 -0.00146 0.00000 -0.01012 -0.01099 -2.14490 D95 -0.48117 0.00044 0.00000 -0.00653 -0.00500 -0.48617 D96 -2.66532 0.00053 0.00000 -0.03725 -0.03539 -2.70072 D97 1.55781 0.00073 0.00000 -0.02627 -0.02478 1.53304 D98 1.68696 0.00017 0.00000 -0.02250 -0.02278 1.66418 D99 -0.49719 0.00026 0.00000 -0.05322 -0.05317 -0.55036 D100 -2.55724 0.00046 0.00000 -0.04224 -0.04255 -2.59980 D101 -2.55523 0.00039 0.00000 -0.02108 -0.02315 -2.57839 D102 1.54380 0.00048 0.00000 -0.05181 -0.05355 1.49025 D103 -0.51625 0.00068 0.00000 -0.04083 -0.04293 -0.55918 D104 0.53877 0.00077 0.00000 0.01696 0.01297 0.55174 D105 -1.61474 0.00096 0.00000 0.03049 0.02258 -1.59215 D106 2.59656 0.00095 0.00000 0.02706 0.02444 2.62100 Item Value Threshold Converged? Maximum Force 0.004410 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.272468 0.001800 NO RMS Displacement 0.037624 0.001200 NO Predicted change in Energy=-3.099752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895880 1.572559 -0.209344 2 6 0 -2.845115 0.928978 0.997594 3 6 0 -2.767754 -0.471191 1.042359 4 6 0 -2.876014 -1.158347 -0.121885 5 6 0 -0.929187 -0.358721 -1.137895 6 6 0 -0.004458 -1.122991 -0.277149 7 8 0 0.642266 -0.189666 0.538670 8 6 0 0.273750 1.099221 0.174320 9 6 0 -0.836599 0.962705 -0.811106 10 6 0 -3.461829 0.920136 -1.466027 11 6 0 -3.772269 -0.568692 -1.203469 12 1 0 -2.811439 2.643294 -0.220303 13 1 0 -2.631318 1.497998 1.880948 14 1 0 -2.415796 -0.952272 1.933658 15 1 0 -2.652425 -2.207376 -0.147238 16 1 0 -1.316425 -0.767560 -2.041221 17 8 0 0.241160 -2.287459 -0.227093 18 8 0 0.751145 2.071585 0.667313 19 1 0 -0.970385 1.803826 -1.447207 20 1 0 -2.781421 1.027273 -2.296166 21 1 0 -4.376514 1.431279 -1.749921 22 1 0 -3.746289 -1.143164 -2.119136 23 1 0 -4.782560 -0.631145 -0.810769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368748 0.000000 3 C 2.400019 1.403019 0.000000 4 C 2.732378 2.368779 1.356233 0.000000 5 C 2.908596 3.144719 2.854205 2.337053 0.000000 6 C 3.953595 3.728925 3.130775 2.875969 1.476521 7 O 4.022865 3.691043 3.458496 3.708500 2.304108 8 C 3.227662 3.230183 3.531350 3.886563 2.300991 9 C 2.230398 2.703085 3.036569 3.022103 1.364379 10 C 1.524863 2.539654 2.951192 2.543618 2.856120 11 C 2.518193 2.819097 2.462175 1.523414 2.851579 12 H 1.074116 2.103161 3.360988 3.803464 3.660184 13 H 2.108286 1.072291 2.144656 3.335774 3.931675 14 H 3.346298 2.144675 1.072253 2.116489 3.463632 15 H 3.788275 3.344321 2.107790 1.072891 2.714493 16 H 3.365502 3.801253 3.420915 2.503774 1.064472 17 O 4.974040 4.622815 3.736831 3.317038 2.432961 18 O 3.783960 3.787839 4.357640 4.920527 3.462467 19 H 2.300722 3.202659 3.821541 3.763293 2.184945 20 H 2.159922 3.295842 3.659417 3.084378 2.587150 21 H 2.141404 3.185330 3.742236 3.407076 3.932269 22 H 3.427192 3.849661 3.377000 2.178674 3.084517 23 H 2.962699 3.075363 2.742101 2.094617 3.876817 6 7 8 9 10 6 C 0.000000 7 O 1.398180 0.000000 8 C 2.284611 1.389167 0.000000 9 C 2.308181 2.310173 1.490831 0.000000 10 C 4.188224 4.700433 4.083793 2.706024 0.000000 11 C 3.919403 4.760969 4.588083 3.334259 1.543347 12 H 4.697582 4.530980 3.472504 2.659590 2.223536 13 H 4.292710 3.919984 3.392790 3.279437 3.496558 14 H 3.275877 3.446636 3.812814 3.700639 4.019696 15 H 2.864349 3.923851 4.427130 3.713133 3.489365 16 H 2.227003 3.290330 3.304868 2.176519 2.789610 17 O 1.191142 2.268923 3.410542 3.473644 5.053291 18 O 3.415883 2.267523 1.190143 2.436446 4.860672 19 H 3.296712 3.243202 2.161872 1.063018 2.643588 20 H 4.051122 4.608565 3.929700 2.447836 1.078686 21 H 5.273351 5.749197 5.043602 3.692144 1.085593 22 H 4.170686 5.218477 5.142853 3.822554 2.182813 23 H 4.832900 5.607551 5.434229 4.255698 2.140132 11 12 13 14 15 11 C 0.000000 12 H 3.493804 0.000000 13 H 3.884148 2.399875 0.000000 14 H 3.439291 4.210009 2.460295 0.000000 15 H 2.248323 4.853825 4.224189 2.441599 0.000000 16 H 2.602411 4.145448 4.716472 4.128244 2.728578 17 O 4.473822 5.799201 5.198524 3.675730 2.895794 18 O 5.561669 3.715739 3.639090 4.558164 5.527865 19 H 3.679511 2.366322 3.732137 4.595165 4.539704 20 H 2.173217 2.630900 4.206232 4.684410 3.885548 21 H 2.159539 2.501634 4.029065 4.805672 4.333692 22 H 1.081266 4.337831 4.921338 4.269870 2.493485 23 H 1.085727 3.867289 4.050486 3.638211 2.731712 16 17 18 19 20 16 H 0.000000 17 O 2.833236 0.000000 18 O 4.435285 4.478985 0.000000 19 H 2.661695 4.437920 2.739809 0.000000 20 H 2.330801 4.940092 4.727771 2.145604 0.000000 21 H 3.779404 6.121351 5.704901 3.439788 1.733761 22 H 2.459956 4.559494 6.190785 4.103886 2.381828 23 H 3.680585 5.321825 6.333354 4.568021 2.993545 21 22 23 21 H 0.000000 22 H 2.676053 0.000000 23 H 2.302276 1.745807 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 1.467244 -1.442721 0.063930 2 6 0 1.147957 -0.986850 1.314414 3 6 0 1.019114 0.390874 1.546225 4 6 0 1.344042 1.244403 0.543590 5 6 0 -0.324692 0.605438 -0.962685 6 6 0 -1.430871 1.232294 -0.211995 7 8 0 -2.202628 0.187394 0.305190 8 6 0 -1.726504 -1.032477 -0.158499 9 6 0 -0.441306 -0.750008 -0.859250 10 6 0 2.259943 -0.609654 -0.937486 11 6 0 2.462538 0.823217 -0.401058 12 1 0 1.420534 -2.499792 -0.120855 13 1 0 0.774171 -1.681585 2.040661 14 1 0 0.475624 0.733229 2.404793 15 1 0 1.097713 2.285401 0.625698 16 1 0 0.227858 1.144801 -1.695405 17 8 0 -1.717949 2.376155 -0.044701 18 8 0 -2.264729 -2.067686 0.076231 19 1 0 -0.152613 -1.486542 -1.569307 20 1 0 1.769501 -0.591547 -1.898060 21 1 0 3.229133 -1.072486 -1.095503 22 1 0 2.608352 1.528142 -1.207876 23 1 0 3.367385 0.826378 0.198978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2506245 0.8078471 0.6240971 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.8014104576 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.50D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.004271 0.004420 -0.012942 Ang= -1.64 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.596490273 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005899910 0.001593265 0.010112520 2 6 0.000023885 0.007695250 -0.003104457 3 6 0.004156986 -0.004875293 -0.001441396 4 6 -0.007059067 -0.002894968 0.003273418 5 6 0.001895701 0.008538455 -0.000311321 6 6 0.002363416 -0.000847870 -0.001245862 7 8 0.001447173 -0.000642082 -0.001868560 8 6 -0.020353924 -0.002098076 0.021225832 9 6 0.025900991 -0.002518311 -0.024066439 10 6 -0.002335057 -0.000123794 0.003639878 11 6 -0.001572754 -0.001572646 0.001597161 12 1 0.001260963 -0.000085359 -0.001179552 13 1 -0.000648242 0.000197261 0.000357812 14 1 -0.000041369 0.000072983 0.000324969 15 1 -0.000601666 -0.000102449 -0.001721631 16 1 0.000877603 -0.002511502 0.002083387 17 8 -0.001183794 -0.000636354 0.001011593 18 8 0.004460636 0.000552336 -0.003555254 19 1 -0.004380686 -0.000894423 -0.004133256 20 1 -0.000011999 0.003147259 -0.002087938 21 1 0.000063952 -0.000293737 0.002478393 22 1 0.002290655 -0.000135061 -0.000061521 23 1 -0.000653491 -0.001564882 -0.001327779 ------------------------------------------------------------------- Cartesian Forces: Max 0.025900991 RMS 0.006237330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008457135 RMS 0.001511328 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 --- -0.02453 -0.00474 0.01138 0.01266 0.01367 Eigenvalues --- 0.01657 0.01854 0.01980 0.02101 0.02427 Eigenvalues --- 0.02974 0.03404 0.03728 0.03818 0.03992 Eigenvalues --- 0.04167 0.04378 0.04841 0.05390 0.05794 Eigenvalues --- 0.05984 0.06191 0.06547 0.06992 0.07695 Eigenvalues --- 0.08029 0.08203 0.08755 0.09481 0.09909 Eigenvalues --- 0.10260 0.11160 0.12749 0.14248 0.15279 Eigenvalues --- 0.15621 0.16909 0.20117 0.24131 0.24901 Eigenvalues --- 0.25035 0.25930 0.28902 0.30693 0.31737 Eigenvalues --- 0.32242 0.34829 0.35396 0.35553 0.35706 Eigenvalues --- 0.36421 0.36423 0.36736 0.36986 0.36988 Eigenvalues --- 0.37112 0.37445 0.38656 0.42471 0.42824 Eigenvalues --- 0.43697 1.11254 1.112691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D74 D72 D94 1 0.41198 0.36393 -0.20303 0.16698 0.16670 D16 A56 D69 D77 A24 1 0.16668 0.16643 0.16266 -0.15789 -0.15687 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04823 -0.06826 0.00180 -0.02453 2 R2 -0.20140 0.41198 -0.00694 -0.00474 3 R3 0.01929 -0.01830 0.00094 0.01138 4 R4 0.00180 0.00143 0.00154 0.01266 5 R5 -0.03857 0.08167 0.00048 0.01367 6 R6 -0.00047 0.00147 0.00073 0.01657 7 R7 0.04905 -0.05656 -0.00096 0.01854 8 R8 -0.00047 0.00156 0.00201 0.01980 9 R9 -0.23006 0.36393 -0.00015 0.02101 10 R10 0.01001 -0.00656 0.00052 0.02427 11 R11 0.00198 0.00026 -0.00215 0.02974 12 R12 0.07302 0.03343 -0.00012 0.03404 13 R13 0.00917 0.00670 -0.00028 0.03728 14 R14 0.07097 -0.05976 -0.00025 0.03818 15 R15 0.01219 -0.00612 -0.00238 0.03992 16 R16 -0.01018 -0.01365 -0.00330 0.04167 17 R17 0.00017 -0.00008 -0.00050 0.04378 18 R18 -0.00463 -0.01188 0.00071 0.04841 19 R19 0.00881 0.01569 0.00202 0.05390 20 R20 0.00034 0.00054 -0.00162 0.05794 21 R21 0.00531 0.00694 0.00246 0.05984 22 R22 0.24914 0.01108 0.00177 0.06191 23 R23 0.00714 0.00280 -0.00011 0.06547 24 R24 0.03043 -0.00231 -0.00161 0.06992 25 R25 -0.00088 -0.00260 -0.00216 0.07695 26 R26 0.00053 0.00240 0.00268 0.08029 27 R27 -0.00161 0.00012 0.00174 0.08203 28 A1 0.03204 -0.03694 0.00500 0.08755 29 A2 -0.01376 0.02292 -0.00083 0.09481 30 A3 -0.01057 -0.00299 -0.00147 0.09909 31 A4 0.07924 -0.06260 0.00199 0.10260 32 A5 0.00497 -0.02710 -0.00464 0.11160 33 A6 -0.01226 0.02013 -0.00250 0.12749 34 A7 -0.01313 0.01192 0.00115 0.14248 35 A8 0.00363 -0.00344 -0.00009 0.15279 36 A9 0.01428 -0.00898 0.00009 0.15621 37 A10 -0.01233 0.00656 -0.00124 0.16909 38 A11 0.01535 -0.01219 0.00677 0.20117 39 A12 0.00072 0.00071 0.00301 0.24131 40 A13 0.04757 -0.04146 -0.00105 0.24901 41 A14 -0.01755 0.01338 -0.00001 0.25035 42 A15 -0.01421 0.00884 -0.00182 0.25930 43 A16 0.05010 -0.05472 -0.00073 0.28902 44 A17 0.04688 -0.02865 0.00088 0.30693 45 A18 0.01373 -0.03034 0.00571 0.31737 46 A19 -0.00917 0.01609 0.00842 0.32242 47 A20 0.05287 -0.03410 -0.00522 0.34829 48 A21 0.00280 -0.00589 0.00024 0.35396 49 A22 -0.02764 -0.00968 0.00020 0.35553 50 A23 0.00014 0.00556 -0.00088 0.35706 51 A24 0.14780 -0.15687 0.00004 0.36421 52 A25 -0.01237 0.01151 0.00004 0.36423 53 A26 0.01633 0.01074 -0.00403 0.36736 54 A27 -0.04910 0.03733 0.00019 0.36986 55 A28 0.01129 -0.00300 0.00010 0.36988 56 A29 -0.00765 -0.00772 -0.00022 0.37112 57 A30 -0.00402 0.00990 0.00225 0.37445 58 A31 0.00561 -0.00641 0.00080 0.38656 59 A32 0.01369 0.00241 -0.00529 0.42471 60 A33 -0.00553 0.00580 0.00344 0.42824 61 A34 -0.00844 -0.01266 0.00074 0.43697 62 A35 0.01134 -0.04117 0.00065 1.11254 63 A36 -0.03775 0.08590 0.00057 1.11269 64 A37 0.14815 -0.12210 0.000001000.00000 65 A38 -0.01850 -0.00729 0.000001000.00000 66 A39 -0.06465 0.04084 0.000001000.00000 67 A40 0.05254 -0.04460 0.000001000.00000 68 A41 -0.00148 0.02743 0.000001000.00000 69 A42 -0.04451 0.05884 0.000001000.00000 70 A43 0.01006 -0.01330 0.000001000.00000 71 A44 -0.00298 -0.00308 0.000001000.00000 72 A45 -0.00298 0.02834 0.000001000.00000 73 A46 -0.00411 -0.01282 0.000001000.00000 74 A47 0.00920 0.00863 0.000001000.00000 75 A48 -0.00018 -0.00546 0.000001000.00000 76 A49 0.00103 -0.01686 0.000001000.00000 77 A50 -0.00039 0.00832 0.000001000.00000 78 A51 -0.00681 0.00574 0.000001000.00000 79 A52 0.00363 -0.01305 0.000001000.00000 80 A53 -0.00211 0.00713 0.000001000.00000 81 A54 0.00472 -0.00307 0.000001000.00000 82 A55 0.00199 -0.00747 0.000001000.00000 83 A56 -0.14795 0.16643 0.000001000.00000 84 A57 -0.11328 0.09339 0.000001000.00000 85 D1 0.01050 -0.03555 0.000001000.00000 86 D2 0.03399 -0.03908 0.000001000.00000 87 D3 0.12416 -0.13154 0.000001000.00000 88 D4 0.14765 -0.13507 0.000001000.00000 89 D5 -0.01145 0.01796 0.000001000.00000 90 D6 0.01204 0.01443 0.000001000.00000 91 D7 -0.03250 0.04185 0.000001000.00000 92 D8 0.00705 0.02906 0.000001000.00000 93 D9 -0.06773 0.05829 0.000001000.00000 94 D10 -0.02763 0.02651 0.000001000.00000 95 D11 0.01192 0.01372 0.000001000.00000 96 D12 -0.06286 0.04295 0.000001000.00000 97 D13 -0.03364 0.02304 0.000001000.00000 98 D14 0.00590 0.01024 0.000001000.00000 99 D15 -0.06887 0.03947 0.000001000.00000 100 D16 -0.17623 0.16668 0.000001000.00000 101 D17 -0.18381 0.13826 0.000001000.00000 102 D18 -0.18085 0.15006 0.000001000.00000 103 D19 -0.08801 0.08391 0.000001000.00000 104 D20 -0.09559 0.05548 0.000001000.00000 105 D21 -0.09263 0.06728 0.000001000.00000 106 D22 -0.04316 0.02364 0.000001000.00000 107 D23 -0.05074 -0.00479 0.000001000.00000 108 D24 -0.04778 0.00701 0.000001000.00000 109 D25 0.03044 -0.00813 0.000001000.00000 110 D26 0.04811 -0.03117 0.000001000.00000 111 D27 0.00839 -0.00540 0.000001000.00000 112 D28 0.02606 -0.02844 0.000001000.00000 113 D29 -0.02997 0.03693 0.000001000.00000 114 D30 -0.10575 0.08940 0.000001000.00000 115 D31 0.01225 -0.02274 0.000001000.00000 116 D32 -0.02239 0.02521 0.000001000.00000 117 D33 -0.04988 0.06207 0.000001000.00000 118 D34 -0.12567 0.11453 0.000001000.00000 119 D35 -0.00766 0.00239 0.000001000.00000 120 D36 -0.04230 0.05034 0.000001000.00000 121 D37 -0.05008 0.03680 0.000001000.00000 122 D38 -0.02719 0.02678 0.000001000.00000 123 D39 -0.02317 0.03725 0.000001000.00000 124 D40 -0.05347 0.04000 0.000001000.00000 125 D41 -0.03058 0.02998 0.000001000.00000 126 D42 -0.02657 0.04045 0.000001000.00000 127 D43 -0.05130 0.04622 0.000001000.00000 128 D44 -0.02841 0.03620 0.000001000.00000 129 D45 -0.02439 0.04667 0.000001000.00000 130 D46 0.03877 -0.03488 0.000001000.00000 131 D47 0.03012 -0.01390 0.000001000.00000 132 D48 0.03116 -0.02774 0.000001000.00000 133 D49 -0.03784 0.02562 0.000001000.00000 134 D50 -0.04650 0.04661 0.000001000.00000 135 D51 -0.04546 0.03277 0.000001000.00000 136 D52 -0.07916 0.07450 0.000001000.00000 137 D53 -0.08781 0.09549 0.000001000.00000 138 D54 -0.08678 0.08164 0.000001000.00000 139 D55 -0.04168 0.04223 0.000001000.00000 140 D56 -0.05033 0.06322 0.000001000.00000 141 D57 -0.04930 0.04938 0.000001000.00000 142 D58 -0.02022 0.03578 0.000001000.00000 143 D59 -0.01015 0.03153 0.000001000.00000 144 D60 -0.02760 0.05449 0.000001000.00000 145 D61 -0.00265 -0.07695 0.000001000.00000 146 D62 0.01202 -0.04458 0.000001000.00000 147 D63 -0.01592 -0.07225 0.000001000.00000 148 D64 -0.00125 -0.03988 0.000001000.00000 149 D65 -0.16088 0.11269 0.000001000.00000 150 D66 -0.14621 0.14507 0.000001000.00000 151 D67 0.02542 -0.01652 0.000001000.00000 152 D68 -0.02405 0.05745 0.000001000.00000 153 D69 -0.15795 0.16266 0.000001000.00000 154 D70 0.06086 -0.01220 0.000001000.00000 155 D71 0.01140 0.06176 0.000001000.00000 156 D72 -0.12250 0.16698 0.000001000.00000 157 D73 0.04523 0.03295 0.000001000.00000 158 D74 0.19984 -0.20303 0.000001000.00000 159 D75 0.15038 -0.12907 0.000001000.00000 160 D76 0.01648 -0.02386 0.000001000.00000 161 D77 0.18422 -0.15789 0.000001000.00000 162 D78 0.05757 -0.10760 0.000001000.00000 163 D79 -0.10501 0.10680 0.000001000.00000 164 D80 0.01285 0.05173 0.000001000.00000 165 D81 -0.00029 0.02264 0.000001000.00000 166 D82 -0.00345 -0.01584 0.000001000.00000 167 D83 -0.00747 -0.07560 0.000001000.00000 168 D84 -0.02979 -0.03390 0.000001000.00000 169 D85 -0.00447 -0.03104 0.000001000.00000 170 D86 0.13491 -0.12834 0.000001000.00000 171 D87 -0.12972 0.00915 0.000001000.00000 172 D88 -0.02564 0.03085 0.000001000.00000 173 D89 -0.00033 0.03371 0.000001000.00000 174 D90 0.13905 -0.06360 0.000001000.00000 175 D91 -0.12557 0.07389 0.000001000.00000 176 D92 -0.06855 0.03570 0.000001000.00000 177 D93 0.05065 0.00132 0.000001000.00000 178 D94 -0.24274 0.16670 0.000001000.00000 179 D95 0.09437 -0.08732 0.000001000.00000 180 D96 0.10549 -0.10731 0.000001000.00000 181 D97 0.10141 -0.10040 0.000001000.00000 182 D98 0.09486 -0.04745 0.000001000.00000 183 D99 0.10598 -0.06743 0.000001000.00000 184 D100 0.10189 -0.06053 0.000001000.00000 185 D101 0.10137 -0.06623 0.000001000.00000 186 D102 0.11249 -0.08621 0.000001000.00000 187 D103 0.10840 -0.07931 0.000001000.00000 188 D104 0.01879 0.01205 0.000001000.00000 189 D105 0.01823 -0.00981 0.000001000.00000 190 D106 0.01285 0.00203 0.000001000.00000 RFO step: Lambda0=1.319066340D-04 Lambda=-1.06903524D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04001776 RMS(Int)= 0.05297292 Iteration 2 RMS(Cart)= 0.01198131 RMS(Int)= 0.02935971 Iteration 3 RMS(Cart)= 0.01041774 RMS(Int)= 0.01346399 Iteration 4 RMS(Cart)= 0.00334318 RMS(Int)= 0.01271735 Iteration 5 RMS(Cart)= 0.00055507 RMS(Int)= 0.01271140 Iteration 6 RMS(Cart)= 0.00002301 RMS(Int)= 0.01271136 Iteration 7 RMS(Cart)= 0.00000443 RMS(Int)= 0.01271136 Iteration 8 RMS(Cart)= 0.00000017 RMS(Int)= 0.01271136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58656 -0.00407 0.00000 -0.00749 -0.00331 2.58325 R2 4.21484 0.00511 0.00000 0.05397 0.05899 4.27384 R3 2.88157 0.00081 0.00000 -0.00543 0.00148 2.88305 R4 2.02979 0.00003 0.00000 -0.00005 -0.00005 2.02973 R5 2.65132 0.00594 0.00000 0.01246 0.01502 2.66634 R6 2.02634 0.00027 0.00000 0.00079 0.00079 2.02713 R7 2.56291 0.00061 0.00000 0.00185 0.00001 2.56292 R8 2.02626 0.00022 0.00000 0.00042 0.00042 2.02668 R9 4.41639 0.00299 0.00000 0.06234 0.06385 4.48024 R10 2.87884 -0.00015 0.00000 0.00553 -0.01395 2.86489 R11 2.02747 0.00002 0.00000 -0.00007 -0.00007 2.02740 R12 4.73145 0.00143 0.00000 0.06995 0.07487 4.80632 R13 2.79022 0.00097 0.00000 0.00277 0.00107 2.79130 R14 2.57830 -0.00452 0.00000 -0.02132 0.00421 2.58252 R15 2.01156 -0.00103 0.00000 -0.00050 -0.00090 2.01067 R16 2.64218 0.00039 0.00000 0.00898 -0.00821 2.63396 R17 2.25093 0.00042 0.00000 -0.00028 -0.00028 2.25065 R18 2.62515 0.00101 0.00000 0.00832 -0.00200 2.62315 R19 2.81726 -0.00037 0.00000 -0.01277 -0.00073 2.81654 R20 2.24904 0.00077 0.00000 0.00061 0.00061 2.24966 R21 2.00881 0.00232 0.00000 0.00305 0.00305 2.01186 R22 4.62574 -0.00048 0.00000 -0.01309 0.00094 4.62668 R23 2.91650 0.00362 0.00000 0.01660 0.00101 2.91752 R24 2.03842 0.00846 0.00000 0.02020 -0.01453 2.02389 R25 2.05147 -0.00084 0.00000 -0.00143 -0.00143 2.05004 R26 2.04330 0.00018 0.00000 -0.00023 -0.00023 2.04307 R27 2.05173 0.00022 0.00000 0.00157 0.00157 2.05329 A1 1.64596 0.00013 0.00000 -0.01809 -0.01560 1.63037 A2 2.14039 0.00093 0.00000 0.00946 -0.01031 2.13008 A3 2.06553 0.00039 0.00000 -0.00105 -0.00228 2.06325 A4 1.57413 -0.00138 0.00000 -0.00751 -0.00424 1.56989 A5 1.76933 0.00061 0.00000 0.00715 0.00065 1.76998 A6 2.03452 -0.00110 0.00000 -0.00223 0.01827 2.05279 A7 2.09373 -0.00097 0.00000 0.00260 0.00713 2.10086 A8 2.07635 0.00056 0.00000 -0.00030 -0.00314 2.07321 A9 2.08553 0.00045 0.00000 -0.00125 -0.00337 2.08216 A10 2.06445 0.00067 0.00000 0.00506 0.00408 2.06853 A11 2.08561 -0.00050 0.00000 -0.00386 -0.00401 2.08160 A12 2.10883 -0.00012 0.00000 0.00018 0.00131 2.11014 A13 1.70454 -0.00121 0.00000 -0.01892 -0.01994 1.68460 A14 2.04915 -0.00002 0.00000 0.00184 0.00199 2.05114 A15 2.09329 0.00060 0.00000 0.00347 0.00530 2.09859 A16 2.12852 -0.00150 0.00000 -0.02036 -0.02249 2.10603 A17 1.61981 0.00064 0.00000 0.01050 0.01368 1.63349 A18 1.72204 -0.00020 0.00000 -0.00395 -0.00421 1.71783 A19 2.07634 -0.00030 0.00000 -0.00052 -0.00328 2.07306 A20 1.33028 0.00110 0.00000 0.02768 0.03027 1.36055 A21 1.57548 -0.00042 0.00000 -0.01722 -0.01707 1.55841 A22 1.66210 -0.00062 0.00000 0.00555 -0.01005 1.65205 A23 1.85853 0.00064 0.00000 -0.02269 -0.01592 1.84261 A24 1.50522 -0.00048 0.00000 0.00730 0.00923 1.51445 A25 1.89567 0.00033 0.00000 -0.00841 0.00347 1.89914 A26 2.12203 -0.00031 0.00000 0.00925 0.00201 2.12404 A27 2.21421 0.00012 0.00000 0.00291 -0.00041 2.21379 A28 1.85908 -0.00080 0.00000 -0.00136 0.00005 1.85913 A29 2.29117 0.00024 0.00000 0.00472 0.00195 2.29311 A30 2.13256 0.00061 0.00000 -0.00095 -0.00417 2.12840 A31 1.92155 0.00018 0.00000 0.00797 0.00331 1.92486 A32 1.86083 -0.00124 0.00000 -0.01392 0.00735 1.86817 A33 2.14478 0.00004 0.00000 0.00633 -0.00953 2.13525 A34 2.27492 0.00145 0.00000 0.01758 0.00229 2.27721 A35 1.84085 0.00118 0.00000 0.03599 0.02545 1.86631 A36 2.07633 -0.00502 0.00000 -0.14836 -0.14954 1.92678 A37 1.39885 0.00011 0.00000 0.00871 0.01980 1.41864 A38 1.87292 0.00198 0.00000 0.03371 -0.00263 1.87029 A39 2.23253 -0.00123 0.00000 0.00932 0.00835 2.24087 A40 1.39623 0.00201 0.00000 0.06874 0.04613 1.44236 A41 2.00073 0.00097 0.00000 0.01169 0.04947 2.05020 A42 3.00244 -0.00451 0.00000 -0.14469 -0.14138 2.86106 A43 1.06569 -0.00317 0.00000 -0.02872 0.00139 1.06708 A44 1.92537 0.00076 0.00000 -0.00280 0.00975 1.93513 A45 1.93652 -0.00029 0.00000 -0.03018 -0.02419 1.91233 A46 1.90369 -0.00109 0.00000 0.00166 0.00126 1.90495 A47 1.93223 0.00011 0.00000 0.03217 0.00973 1.94196 A48 1.90627 0.00031 0.00000 0.00242 -0.00278 1.90349 A49 1.85819 0.00016 0.00000 -0.00321 0.00611 1.86430 A50 1.95609 -0.00084 0.00000 0.01045 0.01042 1.96651 A51 1.96217 -0.00030 0.00000 -0.00022 -0.00085 1.96132 A52 1.84251 0.00021 0.00000 -0.01379 -0.01312 1.82940 A53 1.94295 0.00063 0.00000 0.00458 0.00328 1.94623 A54 1.87989 0.00047 0.00000 -0.00097 0.00053 1.88042 A55 1.87349 -0.00013 0.00000 -0.00172 -0.00181 1.87168 A56 1.19826 0.00088 0.00000 -0.00048 -0.00200 1.19625 A57 1.60244 -0.00096 0.00000 0.01468 0.02462 1.62706 D1 -1.15028 0.00088 0.00000 0.00154 -0.00036 -1.15063 D2 1.73999 0.00113 0.00000 0.00601 0.00194 1.74193 D3 0.47274 -0.00058 0.00000 -0.01805 -0.01630 0.45644 D4 -2.92018 -0.00033 0.00000 -0.01358 -0.01401 -2.93419 D5 -2.98966 0.00002 0.00000 0.00400 0.00836 -2.98129 D6 -0.09939 0.00026 0.00000 0.00846 0.01066 -0.08873 D7 1.29499 -0.00010 0.00000 -0.02114 -0.02881 1.26618 D8 -0.80646 -0.00041 0.00000 0.00147 0.04376 -0.76270 D9 -2.77507 -0.00136 0.00000 -0.00994 -0.01496 -2.79003 D10 -0.84752 -0.00091 0.00000 -0.02901 -0.01744 -0.86496 D11 -2.94897 -0.00123 0.00000 -0.00640 0.05514 -2.89383 D12 1.36561 -0.00218 0.00000 -0.01781 -0.00359 1.36202 D13 -2.89284 0.00046 0.00000 -0.02577 -0.03528 -2.92812 D14 1.28890 0.00015 0.00000 -0.00316 0.03729 1.32619 D15 -0.67971 -0.00080 0.00000 -0.01457 -0.02143 -0.70114 D16 -0.12697 -0.00011 0.00000 0.00610 0.00435 -0.12262 D17 -2.27482 -0.00058 0.00000 -0.01209 0.00199 -2.27283 D18 1.96680 0.00005 0.00000 0.00840 0.00775 1.97455 D19 1.53527 -0.00078 0.00000 -0.01965 -0.01736 1.51791 D20 -0.61258 -0.00126 0.00000 -0.03785 -0.01973 -0.63231 D21 -2.65415 -0.00062 0.00000 -0.01735 -0.01396 -2.66811 D22 -2.95306 -0.00094 0.00000 -0.01574 -0.01670 -2.96976 D23 1.18227 -0.00141 0.00000 -0.03393 -0.01906 1.16321 D24 -0.85929 -0.00077 0.00000 -0.01344 -0.01330 -0.87259 D25 -0.10975 0.00009 0.00000 0.00406 0.00025 -0.10950 D26 2.79884 0.00030 0.00000 0.01061 0.00705 2.80589 D27 -2.99869 -0.00017 0.00000 -0.00058 -0.00211 -3.00080 D28 -0.09010 0.00005 0.00000 0.00598 0.00470 -0.08540 D29 1.12973 0.00027 0.00000 0.02555 0.02564 1.15537 D30 -0.56686 0.00019 0.00000 0.02338 0.02039 -0.54647 D31 2.95621 -0.00055 0.00000 0.00993 0.00955 2.96576 D32 1.01114 0.00082 0.00000 0.04958 0.04857 1.05971 D33 -1.77564 0.00010 0.00000 0.01946 0.01945 -1.75619 D34 2.81096 0.00003 0.00000 0.01728 0.01420 2.82516 D35 0.05085 -0.00071 0.00000 0.00383 0.00336 0.05421 D36 -1.89422 0.00065 0.00000 0.04348 0.04238 -1.85185 D37 1.26159 -0.00035 0.00000 -0.05213 -0.04369 1.21791 D38 -0.67894 -0.00062 0.00000 -0.04031 -0.04069 -0.71963 D39 -2.90272 -0.00068 0.00000 -0.04247 -0.04089 -2.94361 D40 -2.95966 -0.00041 0.00000 -0.05079 -0.04192 -3.00158 D41 1.38300 -0.00068 0.00000 -0.03897 -0.03892 1.34408 D42 -0.84079 -0.00074 0.00000 -0.04113 -0.03912 -0.87991 D43 -0.86764 -0.00061 0.00000 -0.04976 -0.04310 -0.91074 D44 -2.80817 -0.00088 0.00000 -0.03794 -0.04010 -2.84827 D45 1.25123 -0.00094 0.00000 -0.04009 -0.04030 1.21093 D46 0.86792 -0.00123 0.00000 -0.03276 -0.03001 0.83791 D47 3.07207 -0.00129 0.00000 -0.01830 -0.01772 3.05435 D48 -1.17385 -0.00148 0.00000 -0.02879 -0.02813 -1.20198 D49 -0.87962 -0.00020 0.00000 -0.01716 -0.01498 -0.89461 D50 1.32453 -0.00027 0.00000 -0.00270 -0.00269 1.32184 D51 -2.92139 -0.00045 0.00000 -0.01319 -0.01310 -2.93450 D52 -2.65134 -0.00029 0.00000 -0.01856 -0.01742 -2.66875 D53 -0.44718 -0.00036 0.00000 -0.00409 -0.00513 -0.45231 D54 1.59008 -0.00054 0.00000 -0.01458 -0.01554 1.57454 D55 -1.21116 -0.00004 0.00000 -0.02249 -0.01884 -1.23000 D56 0.99300 -0.00011 0.00000 -0.00802 -0.00655 0.98644 D57 3.03026 -0.00029 0.00000 -0.01851 -0.01696 3.01330 D58 0.28002 -0.00103 0.00000 -0.05307 -0.05082 0.22920 D59 2.26848 -0.00043 0.00000 -0.03519 -0.03198 2.23650 D60 -1.92320 -0.00077 0.00000 -0.03466 -0.03494 -1.95814 D61 -1.92833 0.00085 0.00000 0.07785 0.08612 -1.84221 D62 1.24276 -0.00084 0.00000 -0.01825 -0.02085 1.22191 D63 -0.01960 0.00137 0.00000 0.05376 0.06581 0.04621 D64 -3.13170 -0.00033 0.00000 -0.04234 -0.04116 3.11033 D65 2.80502 0.00183 0.00000 0.06513 0.08128 2.88629 D66 -0.30708 0.00013 0.00000 -0.03097 -0.02569 -0.33278 D67 -0.34855 0.00148 0.00000 0.03462 0.03630 -0.31225 D68 1.88159 -0.00266 0.00000 -0.10200 -0.12776 1.75383 D69 -1.90992 0.00075 0.00000 -0.00712 -0.01221 -1.92213 D70 -2.12072 0.00180 0.00000 0.04070 0.05266 -2.06806 D71 0.10942 -0.00235 0.00000 -0.09592 -0.11140 -0.00198 D72 2.60110 0.00107 0.00000 -0.00104 0.00414 2.60524 D73 -2.97489 -0.00015 0.00000 0.03475 0.05919 -2.91570 D74 1.35918 0.00141 0.00000 0.02728 0.03556 1.39474 D75 -2.69387 -0.00274 0.00000 -0.10934 -0.12850 -2.82237 D76 -0.20219 0.00067 0.00000 -0.01446 -0.01295 -0.21514 D77 0.50501 -0.00054 0.00000 0.02132 0.04210 0.54710 D78 1.63774 -0.00102 0.00000 0.01075 -0.00618 1.63155 D79 -1.88202 -0.00046 0.00000 0.02253 0.01308 -1.86894 D80 -0.08671 0.00039 0.00000 0.01691 0.01184 -0.07486 D81 3.02870 0.00190 0.00000 0.10238 0.10652 3.13522 D82 0.15165 -0.00199 0.00000 -0.07623 -0.07761 0.07404 D83 -3.06085 0.00131 0.00000 0.05757 0.06252 -2.99833 D84 1.92319 0.00248 0.00000 0.08268 0.05997 1.98316 D85 -0.16188 0.00267 0.00000 0.10712 0.11865 -0.04323 D86 -2.75053 0.00076 0.00000 0.02891 0.03235 -2.71818 D87 2.56112 -0.00019 0.00000 -0.45243 -0.40560 2.15553 D88 -1.14027 -0.00107 0.00000 -0.06396 -0.09507 -1.23534 D89 3.05785 -0.00088 0.00000 -0.03952 -0.03639 3.02146 D90 0.46920 -0.00278 0.00000 -0.11773 -0.12269 0.34651 D91 -0.50233 -0.00374 0.00000 -0.59906 -0.56063 -1.06297 D92 1.62245 -0.00151 0.00000 -0.03965 -0.02073 1.60173 D93 -1.11411 0.00083 0.00000 0.48989 0.46831 -0.64580 D94 -2.14490 -0.00244 0.00000 -0.07614 -0.06115 -2.20605 D95 -0.48617 0.00012 0.00000 0.01391 0.01329 -0.47288 D96 -2.70072 0.00067 0.00000 0.00226 0.00339 -2.69733 D97 1.53304 0.00020 0.00000 0.00236 0.00342 1.53646 D98 1.66418 0.00036 0.00000 -0.00423 -0.00402 1.66016 D99 -0.55036 0.00091 0.00000 -0.01588 -0.01392 -0.56429 D100 -2.59980 0.00043 0.00000 -0.01578 -0.01389 -2.61368 D101 -2.57839 0.00080 0.00000 0.01207 0.00747 -2.57092 D102 1.49025 0.00135 0.00000 0.00042 -0.00243 1.48782 D103 -0.55918 0.00088 0.00000 0.00052 -0.00240 -0.56158 D104 0.55174 0.00189 0.00000 0.04307 0.02680 0.57854 D105 -1.59215 0.00104 0.00000 0.04517 0.02452 -1.56763 D106 2.62100 0.00052 0.00000 0.02671 0.01883 2.63983 Item Value Threshold Converged? Maximum Force 0.008457 0.000450 NO RMS Force 0.001511 0.000300 NO Maximum Displacement 0.264503 0.001800 NO RMS Displacement 0.045309 0.001200 NO Predicted change in Energy=-8.894923D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881384 1.591926 -0.217203 2 6 0 -2.790990 0.938971 0.980362 3 6 0 -2.720558 -0.469640 1.021313 4 6 0 -2.874297 -1.159572 -0.136161 5 6 0 -0.891374 -0.382777 -1.178024 6 6 0 0.015261 -1.125721 -0.279224 7 8 0 0.569235 -0.186875 0.589370 8 6 0 0.155791 1.092136 0.242895 9 6 0 -0.816336 0.948309 -0.877691 10 6 0 -3.481356 0.932688 -1.455360 11 6 0 -3.778951 -0.559607 -1.194463 12 1 0 -2.782107 2.661407 -0.221246 13 1 0 -2.543079 1.502729 1.858671 14 1 0 -2.345048 -0.950405 1.903388 15 1 0 -2.667557 -2.211787 -0.169538 16 1 0 -1.265717 -0.814117 -2.075747 17 8 0 0.239244 -2.290735 -0.174145 18 8 0 0.611176 2.067989 0.750388 19 1 0 -0.941775 1.781148 -1.528911 20 1 0 -2.816370 1.056794 -2.285677 21 1 0 -4.405454 1.438113 -1.715086 22 1 0 -3.774123 -1.131147 -2.112176 23 1 0 -4.779585 -0.629556 -0.776803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366998 0.000000 3 C 2.410361 1.410965 0.000000 4 C 2.752700 2.378540 1.356241 0.000000 5 C 2.963574 3.164521 2.861913 2.370838 0.000000 6 C 3.972405 3.704666 3.099442 2.893295 1.477090 7 O 3.965030 3.565321 3.330055 3.651089 2.301182 8 C 3.112220 3.041519 3.364292 3.794115 2.300204 9 C 2.261617 2.711403 3.040207 3.037802 1.366610 10 C 1.525645 2.531677 2.946056 2.546833 2.918110 11 C 2.527797 2.819871 2.457225 1.516034 2.893033 12 H 1.074087 2.100173 3.369154 3.823039 3.709091 13 H 2.105151 1.072711 2.150094 3.343189 3.937611 14 H 3.353805 2.149555 1.072473 2.117455 3.454051 15 H 3.810016 3.356305 2.110926 1.072851 2.741742 16 H 3.442907 3.839216 3.439042 2.543396 1.063998 17 O 4.981488 4.576703 3.675042 3.312871 2.434414 18 O 3.655250 3.591978 4.196834 4.832355 3.461602 19 H 2.349141 3.228824 3.838457 3.784472 2.192768 20 H 2.137563 3.268262 3.643537 3.088050 2.646671 21 H 2.142452 3.181364 3.737148 3.403735 3.994100 22 H 3.435554 3.849121 3.371401 2.171434 3.121368 23 H 2.975114 3.082599 2.738318 2.078812 3.916639 6 7 8 9 10 6 C 0.000000 7 O 1.393834 0.000000 8 C 2.282815 1.388110 0.000000 9 C 2.313291 2.315323 1.490447 0.000000 10 C 4.224532 4.673503 4.017254 2.726954 0.000000 11 C 3.943880 4.714628 4.502938 3.339348 1.543883 12 H 4.708606 4.472282 3.362929 2.688844 2.236170 13 H 4.245520 3.761965 3.172257 3.282788 3.491148 14 H 3.219563 3.286740 3.630896 3.698172 4.014776 15 H 2.896391 3.892689 4.365467 3.730242 3.493326 16 H 2.228339 3.295956 3.321233 2.177941 2.888817 17 O 1.190994 2.262316 3.409501 3.478596 5.086730 18 O 3.408079 2.260996 1.190468 2.437646 4.785714 19 H 3.305680 3.262420 2.195151 1.064632 2.678574 20 H 4.099678 4.612475 3.902392 2.448332 1.070997 21 H 5.308264 5.718272 4.975776 3.717917 1.084836 22 H 4.209415 5.201419 5.092502 3.820550 2.185529 23 H 4.846061 5.538255 5.325594 4.266988 2.141599 11 12 13 14 15 11 C 0.000000 12 H 3.509385 0.000000 13 H 3.886160 2.392848 0.000000 14 H 3.435911 4.213108 2.461520 0.000000 15 H 2.239501 4.874814 4.233999 2.447880 0.000000 16 H 2.675403 4.221124 4.741210 4.125172 2.748139 17 O 4.492632 5.801249 5.124844 3.576478 2.907877 18 O 5.473567 3.579189 3.390743 4.379426 5.469263 19 H 3.693312 2.423152 3.757313 4.605565 4.557383 20 H 2.174871 2.614925 4.177219 4.668967 3.896641 21 H 2.157415 2.522551 4.030429 4.800380 4.327906 22 H 1.081146 4.352377 4.921422 4.266108 2.483166 23 H 1.086555 3.889602 4.061321 3.635016 2.707930 16 17 18 19 20 16 H 0.000000 17 O 2.839259 0.000000 18 O 4.451551 4.471193 0.000000 19 H 2.671960 4.450890 2.772930 0.000000 20 H 2.439038 5.000129 4.689166 2.147437 0.000000 21 H 3.880795 6.152400 5.625112 3.485599 1.730943 22 H 2.528624 4.605184 6.136742 4.104126 2.394678 23 H 3.750812 5.320842 6.218471 4.594121 2.995779 21 22 23 21 H 0.000000 22 H 2.675324 0.000000 23 H 2.301219 1.745213 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 1.480463 -1.422200 0.053911 2 6 0 1.080332 -0.984682 1.285639 3 6 0 0.916704 0.394529 1.534286 4 6 0 1.287422 1.274556 0.571211 5 6 0 -0.355304 0.643024 -1.017339 6 6 0 -1.486215 1.202114 -0.249061 7 8 0 -2.165005 0.117233 0.303253 8 6 0 -1.606402 -1.074784 -0.137097 9 6 0 -0.415430 -0.721077 -0.960449 10 6 0 2.305085 -0.548889 -0.886790 11 6 0 2.443984 0.883420 -0.327530 12 1 0 1.450088 -2.477317 -0.144762 13 1 0 0.673920 -1.694971 1.979201 14 1 0 0.321759 0.709834 2.369044 15 1 0 1.029957 2.312309 0.659469 16 1 0 0.186471 1.228938 -1.721099 17 8 0 -1.798817 2.327058 -0.014009 18 8 0 -2.104960 -2.132517 0.086184 19 1 0 -0.094585 -1.428005 -1.688977 20 1 0 1.855296 -0.544472 -1.858749 21 1 0 3.293083 -0.982340 -1.000144 22 1 0 2.613260 1.602532 -1.116898 23 1 0 3.317169 0.903233 0.318811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2450537 0.8286035 0.6357526 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2748046670 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.46D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 -0.006073 0.007478 -0.015418 Ang= -2.08 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602814461 A.U. after 14 cycles NFock= 14 Conv=0.89D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008126499 -0.004915741 0.012911957 2 6 0.000064597 0.007292795 -0.004358270 3 6 0.003592660 -0.005159583 -0.004095894 4 6 -0.005755390 -0.000924633 0.009959515 5 6 0.005998899 0.018054199 -0.004697351 6 6 -0.012946241 -0.003695565 0.010750367 7 8 -0.002131320 0.001031953 0.000680537 8 6 0.003963056 0.002485345 -0.002454825 9 6 0.019976444 -0.013789220 -0.012148982 10 6 -0.002374668 0.002326233 0.006987662 11 6 -0.003055608 -0.001041956 0.000621808 12 1 0.000817046 -0.000192267 -0.002669395 13 1 -0.000500895 -0.000308810 0.000559911 14 1 -0.000001539 0.000129959 -0.000031021 15 1 0.000173827 0.000076790 -0.001001150 16 1 0.001196265 -0.001792307 0.000625833 17 8 0.003802622 -0.001027968 -0.004525579 18 8 -0.003586193 0.001048466 0.002894185 19 1 -0.003971443 -0.000920185 -0.000441985 20 1 0.001671616 0.001584928 -0.008350750 21 1 -0.000126340 -0.000002344 0.001971088 22 1 0.002264325 0.000477793 -0.000649753 23 1 -0.000945220 -0.000737882 -0.002537906 ------------------------------------------------------------------- Cartesian Forces: Max 0.019976444 RMS 0.005676312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009801139 RMS 0.001780688 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 --- -0.02447 -0.00018 0.01179 0.01338 0.01415 Eigenvalues --- 0.01669 0.01869 0.02111 0.02192 0.02743 Eigenvalues --- 0.03040 0.03449 0.03760 0.03814 0.03982 Eigenvalues --- 0.04190 0.04546 0.04840 0.05448 0.05790 Eigenvalues --- 0.06015 0.06193 0.06598 0.06949 0.07767 Eigenvalues --- 0.08095 0.08185 0.08790 0.09547 0.09812 Eigenvalues --- 0.10487 0.11081 0.12317 0.14146 0.15303 Eigenvalues --- 0.15641 0.17257 0.19597 0.24154 0.24901 Eigenvalues --- 0.24956 0.25802 0.28979 0.30704 0.31920 Eigenvalues --- 0.33230 0.34834 0.35396 0.35553 0.35706 Eigenvalues --- 0.36421 0.36423 0.36607 0.36986 0.36988 Eigenvalues --- 0.37113 0.37376 0.38693 0.42479 0.42825 Eigenvalues --- 0.43760 1.11254 1.112701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D74 D72 D16 1 0.41686 0.36980 -0.18585 0.17096 0.16360 A56 D75 D66 D69 D18 1 0.15827 -0.15798 0.15425 0.15404 0.14874 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05015 -0.06813 0.00756 -0.02447 2 R2 -0.20671 0.41686 0.00638 -0.00018 3 R3 0.01486 -0.02108 -0.00045 0.01179 4 R4 0.00186 0.00134 0.00019 0.01338 5 R5 -0.04063 0.08129 0.00064 0.01415 6 R6 -0.00056 0.00158 0.00130 0.01669 7 R7 0.05016 -0.05629 0.00036 0.01869 8 R8 -0.00052 0.00146 -0.00036 0.02111 9 R9 -0.24290 0.36980 0.00228 0.02192 10 R10 0.00424 -0.00735 0.00601 0.02743 11 R11 0.00207 0.00024 0.00364 0.03040 12 R12 0.05774 0.05768 -0.00014 0.03449 13 R13 0.00945 0.00722 0.00057 0.03760 14 R14 0.07699 -0.06148 -0.00051 0.03814 15 R15 0.01234 -0.00602 -0.00001 0.03982 16 R16 -0.01272 -0.01288 -0.00099 0.04190 17 R17 0.00014 -0.00006 0.00094 0.04546 18 R18 -0.00761 -0.01207 0.00090 0.04840 19 R19 0.01311 0.01319 -0.00250 0.05448 20 R20 0.00025 0.00064 -0.00231 0.05790 21 R21 0.00525 0.00658 -0.00128 0.06015 22 R22 0.25120 0.01638 -0.00005 0.06193 23 R23 0.00107 0.00220 -0.00140 0.06598 24 R24 0.00478 -0.00582 0.00018 0.06949 25 R25 -0.00081 -0.00260 -0.00033 0.07767 26 R26 0.00060 0.00229 0.00117 0.08095 27 R27 -0.00179 0.00041 -0.00452 0.08185 28 A1 0.03435 -0.04026 0.00121 0.08790 29 A2 -0.02053 0.02165 -0.00041 0.09547 30 A3 -0.00986 -0.00334 -0.00011 0.09812 31 A4 0.08246 -0.06023 0.00199 0.10487 32 A5 0.00438 -0.02696 -0.00455 0.11081 33 A6 -0.00534 0.01926 0.00569 0.12317 34 A7 -0.01239 0.01178 -0.00279 0.14146 35 A8 0.00351 -0.00276 0.00029 0.15303 36 A9 0.01396 -0.00918 0.00051 0.15641 37 A10 -0.01156 0.00692 -0.00121 0.17257 38 A11 0.01543 -0.01244 -0.00907 0.19597 39 A12 0.00000 0.00111 -0.00075 0.24154 40 A13 0.04723 -0.04555 -0.00099 0.24901 41 A14 -0.01902 0.01367 0.00191 0.24956 42 A15 -0.01346 0.00741 -0.00236 0.25802 43 A16 0.05005 -0.05815 0.00100 0.28979 44 A17 0.05102 -0.02421 -0.00067 0.30704 45 A18 0.01494 -0.03109 -0.00434 0.31920 46 A19 -0.00904 0.01622 0.01041 0.33230 47 A20 0.05585 -0.02571 -0.00281 0.34834 48 A21 0.00492 -0.01083 -0.00003 0.35396 49 A22 -0.03173 -0.01958 0.00033 0.35553 50 A23 0.00616 0.00213 -0.00048 0.35706 51 A24 0.14638 -0.14755 0.00009 0.36421 52 A25 -0.00883 0.01154 0.00010 0.36423 53 A26 0.01643 0.01351 -0.00511 0.36607 54 A27 -0.05083 0.03253 0.00020 0.36986 55 A28 0.01183 -0.00165 -0.00012 0.36988 56 A29 -0.00884 -0.00674 -0.00012 0.37113 57 A30 -0.00215 0.00986 -0.00232 0.37376 58 A31 0.00429 -0.00650 -0.00065 0.38693 59 A32 0.01964 0.00234 -0.00699 0.42479 60 A33 -0.00844 0.00979 0.00317 0.42825 61 A34 -0.01055 -0.00835 -0.00395 0.43760 62 A35 0.00558 -0.03425 0.00038 1.11254 63 A36 -0.04008 0.03997 0.00144 1.11270 64 A37 0.15215 -0.11244 0.000001000.00000 65 A38 -0.02638 -0.00206 0.000001000.00000 66 A39 -0.06657 0.04384 0.000001000.00000 67 A40 0.04356 -0.02852 0.000001000.00000 68 A41 0.02528 0.02249 0.000001000.00000 69 A42 -0.04910 0.00504 0.000001000.00000 70 A43 0.03077 -0.02083 0.000001000.00000 71 A44 0.00416 -0.00083 0.000001000.00000 72 A45 -0.00250 0.02153 0.000001000.00000 73 A46 -0.00422 -0.01184 0.000001000.00000 74 A47 -0.00056 0.01161 0.000001000.00000 75 A48 -0.00163 -0.00543 0.000001000.00000 76 A49 0.00465 -0.01623 0.000001000.00000 77 A50 -0.00268 0.00906 0.000001000.00000 78 A51 -0.00663 0.00664 0.000001000.00000 79 A52 0.00551 -0.01419 0.000001000.00000 80 A53 -0.00230 0.00763 0.000001000.00000 81 A54 0.00551 -0.00426 0.000001000.00000 82 A55 0.00201 -0.00789 0.000001000.00000 83 A56 -0.14747 0.15827 0.000001000.00000 84 A57 -0.10973 0.09770 0.000001000.00000 85 D1 0.01129 -0.03734 0.000001000.00000 86 D2 0.03636 -0.03937 0.000001000.00000 87 D3 0.12871 -0.13209 0.000001000.00000 88 D4 0.15378 -0.13412 0.000001000.00000 89 D5 -0.01136 0.01741 0.000001000.00000 90 D6 0.01371 0.01539 0.000001000.00000 91 D7 -0.03727 0.03356 0.000001000.00000 92 D8 0.01187 0.03446 0.000001000.00000 93 D9 -0.06619 0.04810 0.000001000.00000 94 D10 -0.02370 0.01752 0.000001000.00000 95 D11 0.02545 0.01842 0.000001000.00000 96 D12 -0.05262 0.03207 0.000001000.00000 97 D13 -0.03754 0.01442 0.000001000.00000 98 D14 0.01161 0.01532 0.000001000.00000 99 D15 -0.06646 0.02896 0.000001000.00000 100 D16 -0.18249 0.16360 0.000001000.00000 101 D17 -0.18287 0.13465 0.000001000.00000 102 D18 -0.18463 0.14874 0.000001000.00000 103 D19 -0.09109 0.07921 0.000001000.00000 104 D20 -0.09146 0.05026 0.000001000.00000 105 D21 -0.09323 0.06435 0.000001000.00000 106 D22 -0.04252 0.01860 0.000001000.00000 107 D23 -0.04289 -0.01035 0.000001000.00000 108 D24 -0.04466 0.00374 0.000001000.00000 109 D25 0.03074 -0.00673 0.000001000.00000 110 D26 0.04953 -0.02803 0.000001000.00000 111 D27 0.00705 -0.00562 0.000001000.00000 112 D28 0.02584 -0.02692 0.000001000.00000 113 D29 -0.03176 0.04236 0.000001000.00000 114 D30 -0.11209 0.09214 0.000001000.00000 115 D31 0.01213 -0.02120 0.000001000.00000 116 D32 -0.02492 0.03599 0.000001000.00000 117 D33 -0.05291 0.06582 0.000001000.00000 118 D34 -0.13323 0.11560 0.000001000.00000 119 D35 -0.00902 0.00226 0.000001000.00000 120 D36 -0.04607 0.05945 0.000001000.00000 121 D37 -0.04664 0.02004 0.000001000.00000 122 D38 -0.02805 0.01391 0.000001000.00000 123 D39 -0.02072 0.02493 0.000001000.00000 124 D40 -0.05134 0.02392 0.000001000.00000 125 D41 -0.03275 0.01778 0.000001000.00000 126 D42 -0.02542 0.02881 0.000001000.00000 127 D43 -0.04770 0.03062 0.000001000.00000 128 D44 -0.02911 0.02449 0.000001000.00000 129 D45 -0.02178 0.03551 0.000001000.00000 130 D46 0.04164 -0.04188 0.000001000.00000 131 D47 0.03074 -0.01841 0.000001000.00000 132 D48 0.03308 -0.03285 0.000001000.00000 133 D49 -0.03672 0.02093 0.000001000.00000 134 D50 -0.04761 0.04440 0.000001000.00000 135 D51 -0.04527 0.02996 0.000001000.00000 136 D52 -0.08164 0.06784 0.000001000.00000 137 D53 -0.09253 0.09132 0.000001000.00000 138 D54 -0.09020 0.07687 0.000001000.00000 139 D55 -0.04072 0.03544 0.000001000.00000 140 D56 -0.05161 0.05892 0.000001000.00000 141 D57 -0.04927 0.04448 0.000001000.00000 142 D58 -0.01844 0.02216 0.000001000.00000 143 D59 -0.00751 0.02141 0.000001000.00000 144 D60 -0.02566 0.04437 0.000001000.00000 145 D61 -0.00245 -0.05332 0.000001000.00000 146 D62 0.01047 -0.03060 0.000001000.00000 147 D63 -0.00980 -0.05630 0.000001000.00000 148 D64 0.00312 -0.03357 0.000001000.00000 149 D65 -0.15643 0.13153 0.000001000.00000 150 D66 -0.14351 0.15425 0.000001000.00000 151 D67 0.02865 -0.00715 0.000001000.00000 152 D68 -0.02872 0.02072 0.000001000.00000 153 D69 -0.15423 0.15404 0.000001000.00000 154 D70 0.06455 0.00977 0.000001000.00000 155 D71 0.00718 0.03764 0.000001000.00000 156 D72 -0.11833 0.17096 0.000001000.00000 157 D73 0.05545 0.05579 0.000001000.00000 158 D74 0.20538 -0.18585 0.000001000.00000 159 D75 0.14801 -0.15798 0.000001000.00000 160 D76 0.02250 -0.02466 0.000001000.00000 161 D77 0.19628 -0.13983 0.000001000.00000 162 D78 0.05245 -0.11406 0.000001000.00000 163 D79 -0.11127 0.10484 0.000001000.00000 164 D80 0.00804 0.05328 0.000001000.00000 165 D81 -0.00293 0.03403 0.000001000.00000 166 D82 -0.00344 -0.03086 0.000001000.00000 167 D83 -0.01197 -0.08176 0.000001000.00000 168 D84 -0.03141 -0.02679 0.000001000.00000 169 D85 -0.00205 -0.00591 0.000001000.00000 170 D86 0.13797 -0.13100 0.000001000.00000 171 D87 -0.06178 -0.13273 0.000001000.00000 172 D88 -0.02165 0.03080 0.000001000.00000 173 D89 0.00771 0.05169 0.000001000.00000 174 D90 0.14773 -0.07341 0.000001000.00000 175 D91 -0.05202 -0.07513 0.000001000.00000 176 D92 -0.06320 0.02537 0.000001000.00000 177 D93 -0.00608 0.14537 0.000001000.00000 178 D94 -0.23441 0.13847 0.000001000.00000 179 D95 0.09717 -0.08182 0.000001000.00000 180 D96 0.11026 -0.10455 0.000001000.00000 181 D97 0.10576 -0.09668 0.000001000.00000 182 D98 0.09650 -0.04678 0.000001000.00000 183 D99 0.10959 -0.06951 0.000001000.00000 184 D100 0.10509 -0.06164 0.000001000.00000 185 D101 0.10086 -0.06316 0.000001000.00000 186 D102 0.11395 -0.08589 0.000001000.00000 187 D103 0.10945 -0.07802 0.000001000.00000 188 D104 0.01050 0.02015 0.000001000.00000 189 D105 0.00734 -0.00161 0.000001000.00000 190 D106 0.00678 0.00839 0.000001000.00000 RFO step: Lambda0=2.147944732D-03 Lambda=-8.61310953D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.05982058 RMS(Int)= 0.01138576 Iteration 2 RMS(Cart)= 0.00633117 RMS(Int)= 0.00398909 Iteration 3 RMS(Cart)= 0.00042012 RMS(Int)= 0.00398060 Iteration 4 RMS(Cart)= 0.00000442 RMS(Int)= 0.00398060 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00398060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58325 -0.00535 0.00000 0.01074 0.01230 2.59555 R2 4.27384 0.00773 0.00000 -0.07401 -0.07330 4.20054 R3 2.88305 -0.00127 0.00000 0.00199 0.00544 2.88849 R4 2.02973 -0.00011 0.00000 -0.00062 -0.00062 2.02911 R5 2.66634 0.00359 0.00000 -0.01625 -0.01534 2.65099 R6 2.02713 0.00018 0.00000 0.00030 0.00030 2.02743 R7 2.56292 -0.00354 0.00000 0.00918 0.00849 2.57141 R8 2.02668 -0.00008 0.00000 -0.00058 -0.00058 2.02610 R9 4.48024 0.00344 0.00000 -0.06170 -0.06145 4.41879 R10 2.86489 0.00113 0.00000 0.00059 -0.00521 2.85968 R11 2.02740 -0.00001 0.00000 -0.00030 -0.00030 2.02710 R12 4.80632 0.00256 0.00000 0.10773 0.10702 4.91334 R13 2.79130 -0.00003 0.00000 -0.00414 -0.00490 2.78640 R14 2.58252 -0.00980 0.00000 0.00515 0.01619 2.59871 R15 2.01067 -0.00047 0.00000 0.00301 0.00418 2.01485 R16 2.63396 0.00084 0.00000 0.00242 -0.00492 2.62905 R17 2.25065 0.00132 0.00000 0.00104 0.00104 2.25169 R18 2.62315 -0.00025 0.00000 0.00127 -0.00304 2.62011 R19 2.81654 -0.00003 0.00000 -0.00414 0.00086 2.81740 R20 2.24966 0.00072 0.00000 0.00045 0.00045 2.25011 R21 2.01186 0.00002 0.00000 0.00064 0.00064 2.01250 R22 4.62668 0.00205 0.00000 0.05666 0.05986 4.68653 R23 2.91752 -0.00019 0.00000 -0.00333 -0.00847 2.90905 R24 2.02389 0.00858 0.00000 0.01069 0.00520 2.02909 R25 2.05004 -0.00037 0.00000 -0.00040 -0.00040 2.04964 R26 2.04307 0.00031 0.00000 -0.00045 -0.00045 2.04263 R27 2.05329 -0.00006 0.00000 0.00049 0.00049 2.05378 A1 1.63037 0.00032 0.00000 0.01236 0.01425 1.64461 A2 2.13008 0.00125 0.00000 -0.00376 -0.00945 2.12064 A3 2.06325 0.00063 0.00000 0.00423 0.00369 2.06695 A4 1.56989 -0.00044 0.00000 0.02611 0.02665 1.59655 A5 1.76998 -0.00048 0.00000 -0.00470 -0.00726 1.76272 A6 2.05279 -0.00169 0.00000 -0.01051 -0.00503 2.04776 A7 2.10086 -0.00108 0.00000 -0.00563 -0.00438 2.09647 A8 2.07321 0.00108 0.00000 0.00512 0.00421 2.07742 A9 2.08216 -0.00002 0.00000 0.00158 0.00116 2.08332 A10 2.06853 0.00020 0.00000 -0.00398 -0.00496 2.06357 A11 2.08160 -0.00019 0.00000 0.00340 0.00365 2.08525 A12 2.11014 0.00003 0.00000 0.00273 0.00347 2.11361 A13 1.68460 -0.00120 0.00000 0.00291 0.00348 1.68808 A14 2.05114 0.00078 0.00000 0.00860 0.00918 2.06032 A15 2.09859 0.00025 0.00000 -0.00182 -0.00115 2.09745 A16 2.10603 -0.00149 0.00000 -0.00033 -0.00141 2.10462 A17 1.63349 0.00064 0.00000 0.01134 0.01080 1.64429 A18 1.71783 -0.00019 0.00000 0.00318 0.00330 1.72112 A19 2.07306 -0.00074 0.00000 -0.01306 -0.01454 2.05851 A20 1.36055 0.00075 0.00000 0.02530 0.02525 1.38580 A21 1.55841 -0.00021 0.00000 -0.01019 -0.00955 1.54886 A22 1.65205 -0.00401 0.00000 -0.08213 -0.08691 1.56515 A23 1.84261 0.00212 0.00000 0.00528 0.00772 1.85033 A24 1.51445 -0.00021 0.00000 0.08694 0.08755 1.60200 A25 1.89914 0.00138 0.00000 0.00437 0.00893 1.90807 A26 2.12404 -0.00063 0.00000 -0.00130 -0.00244 2.12160 A27 2.21379 -0.00019 0.00000 -0.01086 -0.01430 2.19949 A28 1.85913 -0.00127 0.00000 -0.00370 -0.00266 1.85647 A29 2.29311 -0.00055 0.00000 0.00338 0.00227 2.29538 A30 2.12840 0.00197 0.00000 0.00371 0.00262 2.13101 A31 1.92486 -0.00072 0.00000 -0.00137 -0.00368 1.92118 A32 1.86817 -0.00145 0.00000 0.00314 0.01275 1.88092 A33 2.13525 0.00173 0.00000 0.00006 -0.00591 2.12935 A34 2.27721 -0.00011 0.00000 0.00162 -0.00431 2.27290 A35 1.86631 -0.00102 0.00000 0.00274 -0.00247 1.86384 A36 1.92678 -0.00437 0.00000 -0.12456 -0.12181 1.80498 A37 1.41864 0.00154 0.00000 0.07050 0.07500 1.49364 A38 1.87029 0.00208 0.00000 -0.00498 -0.01928 1.85100 A39 2.24087 -0.00080 0.00000 -0.01189 -0.01400 2.22687 A40 1.44236 0.00021 0.00000 0.01599 0.00685 1.44921 A41 2.05020 0.00037 0.00000 0.03806 0.05323 2.10343 A42 2.86106 -0.00391 0.00000 -0.11245 -0.11462 2.74644 A43 1.06708 -0.00085 0.00000 0.02979 0.04030 1.10739 A44 1.93513 0.00076 0.00000 0.00746 0.00948 1.94461 A45 1.91233 0.00085 0.00000 0.00131 0.00443 1.91677 A46 1.90495 -0.00053 0.00000 -0.00008 0.00017 1.90513 A47 1.94196 -0.00156 0.00000 -0.02107 -0.02740 1.91456 A48 1.90349 -0.00005 0.00000 0.00057 -0.00093 1.90256 A49 1.86430 0.00050 0.00000 0.01223 0.01466 1.87895 A50 1.96651 -0.00170 0.00000 -0.00546 -0.00507 1.96144 A51 1.96132 0.00065 0.00000 -0.00826 -0.00860 1.95272 A52 1.82940 0.00106 0.00000 0.01808 0.01804 1.84743 A53 1.94623 0.00005 0.00000 -0.00908 -0.01008 1.93615 A54 1.88042 0.00049 0.00000 0.00695 0.00755 1.88797 A55 1.87168 -0.00043 0.00000 0.00072 0.00086 1.87253 A56 1.19625 0.00057 0.00000 -0.07958 -0.07899 1.11727 A57 1.62706 -0.00058 0.00000 -0.03013 -0.02830 1.59877 D1 -1.15063 0.00026 0.00000 -0.00024 -0.00136 -1.15200 D2 1.74193 0.00019 0.00000 0.00488 0.00333 1.74526 D3 0.45644 0.00004 0.00000 0.03810 0.03804 0.49447 D4 -2.93419 -0.00003 0.00000 0.04322 0.04273 -2.89146 D5 -2.98129 0.00051 0.00000 -0.00275 -0.00195 -2.98325 D6 -0.08873 0.00044 0.00000 0.00237 0.00274 -0.08599 D7 1.26618 0.00015 0.00000 -0.02115 -0.02216 1.24402 D8 -0.76270 0.00054 0.00000 0.04833 0.05803 -0.70466 D9 -2.79003 -0.00032 0.00000 -0.01471 -0.01500 -2.80504 D10 -0.86496 -0.00108 0.00000 -0.01965 -0.01578 -0.88074 D11 -2.89383 -0.00069 0.00000 0.04983 0.06441 -2.82942 D12 1.36202 -0.00156 0.00000 -0.01321 -0.00863 1.35339 D13 -2.92812 0.00080 0.00000 -0.01433 -0.01592 -2.94404 D14 1.32619 0.00119 0.00000 0.05515 0.06428 1.39047 D15 -0.70114 0.00033 0.00000 -0.00789 -0.00876 -0.70990 D16 -0.12262 -0.00001 0.00000 -0.06244 -0.06239 -0.18501 D17 -2.27283 0.00086 0.00000 -0.04172 -0.03714 -2.30997 D18 1.97455 0.00007 0.00000 -0.05714 -0.05749 1.91706 D19 1.51791 0.00014 0.00000 -0.03163 -0.02963 1.48827 D20 -0.63231 0.00101 0.00000 -0.01091 -0.00438 -0.63669 D21 -2.66811 0.00022 0.00000 -0.02632 -0.02472 -2.69284 D22 -2.96976 -0.00084 0.00000 -0.02420 -0.02424 -2.99400 D23 1.16321 0.00003 0.00000 -0.00348 0.00101 1.16422 D24 -0.87259 -0.00076 0.00000 -0.01889 -0.01933 -0.89193 D25 -0.10950 -0.00017 0.00000 0.00526 0.00366 -0.10585 D26 2.80589 -0.00001 0.00000 0.01607 0.01486 2.82076 D27 -3.00080 -0.00026 0.00000 -0.00038 -0.00148 -3.00228 D28 -0.08540 -0.00009 0.00000 0.01043 0.00973 -0.07568 D29 1.15537 0.00030 0.00000 -0.00482 -0.00512 1.15024 D30 -0.54647 0.00008 0.00000 -0.02093 -0.02116 -0.56763 D31 2.96576 -0.00061 0.00000 0.00031 0.00067 2.96644 D32 1.05971 0.00071 0.00000 0.01661 0.01632 1.07604 D33 -1.75619 0.00017 0.00000 -0.01589 -0.01652 -1.77271 D34 2.82516 -0.00006 0.00000 -0.03199 -0.03256 2.79260 D35 0.05421 -0.00075 0.00000 -0.01076 -0.01073 0.04348 D36 -1.85185 0.00058 0.00000 0.00554 0.00493 -1.84692 D37 1.21791 0.00006 0.00000 -0.04686 -0.04166 1.17624 D38 -0.71963 -0.00048 0.00000 -0.02542 -0.02467 -0.74430 D39 -2.94361 -0.00052 0.00000 -0.04155 -0.04163 -2.98524 D40 -3.00158 0.00080 0.00000 -0.03590 -0.03001 -3.03159 D41 1.34408 0.00025 0.00000 -0.01445 -0.01303 1.33105 D42 -0.87991 0.00021 0.00000 -0.03058 -0.02998 -0.90989 D43 -0.91074 0.00014 0.00000 -0.04642 -0.04210 -0.95284 D44 -2.84827 -0.00040 0.00000 -0.02497 -0.02511 -2.87339 D45 1.21093 -0.00044 0.00000 -0.04110 -0.04207 1.16886 D46 0.83791 -0.00065 0.00000 -0.01119 -0.01006 0.82785 D47 3.05435 -0.00145 0.00000 -0.03501 -0.03477 3.01958 D48 -1.20198 -0.00102 0.00000 -0.02762 -0.02748 -1.22946 D49 -0.89461 0.00025 0.00000 -0.02188 -0.02138 -0.91598 D50 1.32184 -0.00054 0.00000 -0.04570 -0.04609 1.27575 D51 -2.93450 -0.00011 0.00000 -0.03832 -0.03880 -2.97329 D52 -2.66875 0.00024 0.00000 -0.02974 -0.02862 -2.69738 D53 -0.45231 -0.00056 0.00000 -0.05356 -0.05333 -0.50564 D54 1.57454 -0.00012 0.00000 -0.04617 -0.04604 1.52850 D55 -1.23000 0.00064 0.00000 -0.02323 -0.02143 -1.25143 D56 0.98644 -0.00016 0.00000 -0.04705 -0.04614 0.94030 D57 3.01330 0.00028 0.00000 -0.03967 -0.03885 2.97445 D58 0.22920 -0.00078 0.00000 -0.04844 -0.04857 0.18062 D59 2.23650 0.00048 0.00000 -0.02442 -0.02382 2.21268 D60 -1.95814 -0.00033 0.00000 -0.03875 -0.03982 -1.99796 D61 -1.84221 -0.00089 0.00000 0.07169 0.07167 -1.77053 D62 1.22191 0.00142 0.00000 0.12324 0.12159 1.34350 D63 0.04621 0.00011 0.00000 0.04658 0.04869 0.09491 D64 3.11033 0.00243 0.00000 0.09813 0.09861 -3.07424 D65 2.88629 0.00187 0.00000 0.02003 0.02241 2.90870 D66 -0.33278 0.00418 0.00000 0.07158 0.07233 -0.26045 D67 -0.31225 0.00117 0.00000 0.02333 0.02285 -0.28940 D68 1.75383 -0.00338 0.00000 -0.12298 -0.12653 1.62730 D69 -1.92213 0.00023 0.00000 -0.06790 -0.06911 -1.99124 D70 -2.06806 0.00430 0.00000 0.11104 0.11330 -1.95477 D71 -0.00198 -0.00025 0.00000 -0.03527 -0.03608 -0.03807 D72 2.60524 0.00336 0.00000 0.01981 0.02134 2.62658 D73 -2.91570 0.00306 0.00000 0.10101 0.10591 -2.80979 D74 1.39474 0.00250 0.00000 0.13700 0.13816 1.53290 D75 -2.82237 -0.00205 0.00000 -0.00931 -0.01122 -2.83359 D76 -0.21514 0.00156 0.00000 0.04577 0.04620 -0.16895 D77 0.54710 0.00126 0.00000 0.12697 0.13077 0.67787 D78 1.63155 -0.00483 0.00000 -0.04303 -0.04821 1.58334 D79 -1.86894 -0.00248 0.00000 -0.07144 -0.07441 -1.94335 D80 -0.07486 0.00015 0.00000 -0.03897 -0.04094 -0.11580 D81 3.13522 -0.00178 0.00000 -0.08457 -0.08507 3.05015 D82 0.07404 -0.00031 0.00000 0.01842 0.02036 0.09439 D83 -2.99833 -0.00255 0.00000 -0.04711 -0.04306 -3.04139 D84 1.98316 -0.00205 0.00000 -0.05347 -0.05738 1.92578 D85 -0.04323 0.00029 0.00000 0.01161 0.01093 -0.03230 D86 -2.71818 -0.00237 0.00000 -0.02056 -0.01977 -2.73796 D87 2.15553 -0.00072 0.00000 -0.26305 -0.24649 1.90903 D88 -1.23534 0.00054 0.00000 0.01925 0.01307 -1.22227 D89 3.02146 0.00287 0.00000 0.08433 0.08138 3.10284 D90 0.34651 0.00022 0.00000 0.05216 0.05068 0.39718 D91 -1.06297 0.00187 0.00000 -0.19033 -0.17604 -1.23901 D92 1.60173 -0.00042 0.00000 -0.01156 -0.00592 1.59581 D93 -0.64580 -0.00035 0.00000 0.23603 0.22542 -0.42038 D94 -2.20605 -0.00104 0.00000 -0.07291 -0.06539 -2.27144 D95 -0.47288 0.00032 0.00000 0.05052 0.04997 -0.42291 D96 -2.69733 0.00078 0.00000 0.07372 0.07369 -2.62364 D97 1.53646 0.00098 0.00000 0.07374 0.07379 1.61025 D98 1.66016 0.00086 0.00000 0.04276 0.04317 1.70333 D99 -0.56429 0.00132 0.00000 0.06596 0.06689 -0.49740 D100 -2.61368 0.00152 0.00000 0.06598 0.06698 -2.54670 D101 -2.57092 0.00053 0.00000 0.04562 0.04443 -2.52649 D102 1.48782 0.00099 0.00000 0.06882 0.06814 1.55596 D103 -0.56158 0.00118 0.00000 0.06883 0.06824 -0.49334 D104 0.57854 -0.00003 0.00000 -0.01068 -0.01650 0.56204 D105 -1.56763 -0.00054 0.00000 -0.00680 -0.01314 -1.58077 D106 2.63983 0.00008 0.00000 -0.00317 -0.00545 2.63438 Item Value Threshold Converged? Maximum Force 0.009801 0.000450 NO RMS Force 0.001781 0.000300 NO Maximum Displacement 0.358335 0.001800 NO RMS Displacement 0.061833 0.001200 NO Predicted change in Energy=-4.498493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817161 1.593865 -0.230503 2 6 0 -2.705395 0.943174 0.973915 3 6 0 -2.646306 -0.457845 1.014298 4 6 0 -2.828447 -1.143558 -0.146828 5 6 0 -0.893093 -0.386046 -1.218428 6 6 0 -0.072915 -1.131595 -0.246002 7 8 0 0.388847 -0.197128 0.675448 8 6 0 0.044984 1.082855 0.268269 9 6 0 -0.810679 0.959436 -0.946393 10 6 0 -3.496869 0.938335 -1.432445 11 6 0 -3.764842 -0.556482 -1.180520 12 1 0 -2.711739 2.662325 -0.245964 13 1 0 -2.438202 1.506410 1.847086 14 1 0 -2.269027 -0.944899 1.891780 15 1 0 -2.632356 -2.197407 -0.187097 16 1 0 -1.194878 -0.821341 -2.143767 17 8 0 0.183651 -2.291560 -0.154170 18 8 0 0.421554 2.052101 0.848385 19 1 0 -0.891812 1.767644 -1.635144 20 1 0 -2.882832 1.053770 -2.305699 21 1 0 -4.439736 1.438757 -1.624781 22 1 0 -3.743502 -1.114038 -2.106287 23 1 0 -4.764599 -0.656503 -0.766221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373504 0.000000 3 C 2.405875 1.402846 0.000000 4 C 2.738725 2.371847 1.360732 0.000000 5 C 2.932249 3.139687 2.839714 2.338321 0.000000 6 C 3.867720 3.566906 2.943576 2.757342 1.474499 7 O 3.782446 3.311149 3.065118 3.452948 2.294739 8 C 2.949878 2.842891 3.189570 3.658664 2.290835 9 C 2.222829 2.697739 3.036860 3.022131 1.375180 10 C 1.528524 2.533184 2.942673 2.536509 2.929068 11 C 2.534684 2.830722 2.465376 1.513279 2.877052 12 H 1.073760 2.107990 3.365710 3.808963 3.680453 13 H 2.113679 1.072872 2.143628 3.339209 3.919965 14 H 3.354081 2.144228 1.072164 2.123285 3.446579 15 H 3.796022 3.349109 2.114147 1.072693 2.714720 16 H 3.482183 3.887816 3.494588 2.600026 1.066212 17 O 4.909911 4.481369 3.568821 3.223460 2.433722 18 O 3.444308 3.320133 3.967256 4.665318 3.456093 19 H 2.389600 3.282686 3.879510 3.800097 2.193635 20 H 2.145332 3.286272 3.655585 3.080897 2.685943 21 H 2.144951 3.163347 3.711903 3.383629 4.009202 22 H 3.421901 3.846743 3.372310 2.162793 3.072962 23 H 3.023849 3.134863 2.774325 2.090348 3.907198 6 7 8 9 10 6 C 0.000000 7 O 1.391231 0.000000 8 C 2.276437 1.386504 0.000000 9 C 2.325351 2.325268 1.490904 0.000000 10 C 4.173215 4.564130 3.931671 2.729892 0.000000 11 C 3.851546 4.563649 4.393312 3.328649 1.539401 12 H 4.621388 4.317303 3.218491 2.646594 2.235242 13 H 4.115175 3.502425 2.972924 3.278953 3.492679 14 H 3.070484 3.017104 3.478824 3.715978 4.013058 15 H 2.773114 3.724616 4.258594 3.722996 3.482981 16 H 2.226335 3.293296 3.313779 2.180018 2.983556 17 O 1.191544 2.262083 3.403580 3.490743 5.060873 18 O 3.402661 2.256104 1.190705 2.435886 4.668694 19 H 3.317514 3.292302 2.229238 1.064970 2.741380 20 H 4.112639 4.599551 3.898495 2.480006 1.073750 21 H 5.251368 5.593066 4.880883 3.722904 1.084625 22 H 4.115115 5.065084 4.981714 3.774400 2.174196 23 H 4.744285 5.370982 5.218010 4.275185 2.143479 11 12 13 14 15 11 C 0.000000 12 H 3.513281 0.000000 13 H 3.896396 2.406620 0.000000 14 H 3.439093 4.216397 2.457546 0.000000 15 H 2.227566 4.860737 4.230113 2.454081 0.000000 16 H 2.757301 4.247170 4.784473 4.177882 2.790781 17 O 4.433338 5.738701 5.030280 3.466271 2.817773 18 O 5.333580 3.374537 3.077886 4.160517 5.334501 19 H 3.723244 2.458132 3.819096 4.657661 4.565957 20 H 2.153341 2.619014 4.200976 4.689377 3.888620 21 H 2.152632 2.526703 4.008064 4.770743 4.307580 22 H 1.080911 4.334311 4.919320 4.264648 2.468122 23 H 1.086813 3.936944 4.113356 3.657325 2.693739 16 17 18 19 20 16 H 0.000000 17 O 2.832027 0.000000 18 O 4.452246 4.464203 0.000000 19 H 2.655821 4.452756 2.823786 0.000000 20 H 2.528132 5.022312 4.675883 2.218878 0.000000 21 H 3.988294 6.119940 5.488614 3.563150 1.742359 22 H 2.565650 4.540908 6.008511 4.081446 2.340920 23 H 3.829845 5.247208 6.069570 4.650806 2.972553 21 22 23 21 H 0.000000 22 H 2.689489 0.000000 23 H 2.287526 1.745782 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 1.424239 -1.394176 0.035775 2 6 0 0.946096 -0.992229 1.259021 3 6 0 0.756829 0.371657 1.527296 4 6 0 1.175046 1.274400 0.598997 5 6 0 -0.340402 0.667382 -1.075127 6 6 0 -1.447428 1.181177 -0.247687 7 8 0 -2.050350 0.070473 0.333988 8 6 0 -1.502170 -1.093665 -0.182416 9 6 0 -0.373484 -0.707398 -1.076654 10 6 0 2.334124 -0.495001 -0.800873 11 6 0 2.395996 0.932048 -0.226891 12 1 0 1.419893 -2.442765 -0.195312 13 1 0 0.510529 -1.722503 1.913266 14 1 0 0.122892 0.666434 2.340171 15 1 0 0.905298 2.308391 0.692648 16 1 0 0.153160 1.283512 -1.791778 17 8 0 -1.819001 2.291566 -0.026902 18 8 0 -1.931151 -2.169604 0.093462 19 1 0 -0.045548 -1.364266 -1.848109 20 1 0 1.981492 -0.462379 -1.814543 21 1 0 3.334368 -0.914232 -0.813859 22 1 0 2.568353 1.656352 -1.010501 23 1 0 3.240503 0.986812 0.454997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2429115 0.8797525 0.6675458 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.0987347334 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.21D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 -0.006888 0.012946 -0.010875 Ang= -2.09 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.605684631 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004448387 -0.006725397 0.008216069 2 6 -0.002675525 0.006986258 -0.002238536 3 6 0.000641163 -0.002586220 -0.002013894 4 6 -0.003345258 -0.002664682 0.004982184 5 6 0.001749094 0.014134778 -0.006090402 6 6 -0.005382513 -0.003630406 0.001047412 7 8 -0.002501033 0.002572695 -0.001668668 8 6 0.001911471 0.010497767 0.001409992 9 6 0.013077086 -0.022228550 -0.001910899 10 6 0.000571241 0.003127413 0.004473652 11 6 -0.003615814 -0.001863160 0.000638529 12 1 0.000583061 -0.000053887 -0.001853592 13 1 0.000312006 -0.000171545 -0.000284750 14 1 0.000223901 0.000111993 -0.000470449 15 1 0.000475345 -0.000131130 -0.000036105 16 1 0.000440575 -0.002030914 0.002162919 17 8 0.001211465 -0.001652257 -0.001666468 18 8 -0.000052860 0.002124076 0.001122691 19 1 -0.001414128 0.000508270 0.000978290 20 1 0.000031426 0.004365754 -0.006412322 21 1 0.000835727 0.000870426 0.001108059 22 1 0.001326212 -0.000106616 -0.000398107 23 1 0.000045746 -0.001454666 -0.001095607 ------------------------------------------------------------------- Cartesian Forces: Max 0.022228550 RMS 0.004624909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005643900 RMS 0.001350395 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02422 0.00739 0.01265 0.01368 0.01616 Eigenvalues --- 0.01710 0.01870 0.02123 0.02216 0.02757 Eigenvalues --- 0.03072 0.03539 0.03801 0.03855 0.04059 Eigenvalues --- 0.04206 0.04708 0.04837 0.05494 0.05782 Eigenvalues --- 0.06045 0.06244 0.06820 0.06946 0.07769 Eigenvalues --- 0.08036 0.08074 0.08665 0.09442 0.09684 Eigenvalues --- 0.10506 0.11096 0.11963 0.13859 0.15334 Eigenvalues --- 0.15663 0.17273 0.19360 0.24049 0.24992 Eigenvalues --- 0.25041 0.25749 0.29029 0.30678 0.31969 Eigenvalues --- 0.33890 0.34903 0.35397 0.35553 0.35706 Eigenvalues --- 0.36416 0.36423 0.36436 0.36977 0.36987 Eigenvalues --- 0.36989 0.37326 0.38396 0.42423 0.42808 Eigenvalues --- 0.43729 1.11257 1.112741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D74 D93 D72 1 0.41136 0.36318 -0.17496 0.17335 0.17006 D75 D16 D66 D18 D87 1 -0.16677 0.16405 0.16306 0.14941 -0.14841 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05242 -0.06551 0.00440 -0.02422 2 R2 -0.21642 0.41136 -0.00147 0.00739 3 R3 0.01698 -0.02017 -0.00019 0.01265 4 R4 0.00207 0.00129 -0.00014 0.01368 5 R5 -0.04151 0.08074 -0.00031 0.01616 6 R6 -0.00064 0.00182 0.00164 0.01710 7 R7 0.05233 -0.05635 0.00040 0.01870 8 R8 -0.00049 0.00170 -0.00035 0.02123 9 R9 -0.25654 0.36318 0.00052 0.02216 10 R10 0.00435 -0.01014 0.00259 0.02757 11 R11 0.00228 0.00004 0.00167 0.03072 12 R12 0.02298 0.07302 0.00047 0.03539 13 R13 0.01006 0.00751 0.00050 0.03801 14 R14 0.08197 -0.05771 0.00135 0.03855 15 R15 0.01465 -0.00628 0.00075 0.04059 16 R16 -0.01381 -0.01652 -0.00121 0.04206 17 R17 -0.00006 -0.00034 0.00159 0.04708 18 R18 -0.00723 -0.01262 0.00089 0.04837 19 R19 0.01532 0.01473 -0.00173 0.05494 20 R20 0.00013 0.00014 -0.00064 0.05782 21 R21 0.00563 0.00677 -0.00127 0.06045 22 R22 0.24156 0.02243 0.00026 0.06244 23 R23 0.00065 -0.00340 0.00193 0.06820 24 R24 0.00162 -0.00909 -0.00064 0.06946 25 R25 -0.00086 -0.00227 -0.00209 0.07769 26 R26 0.00074 0.00200 -0.00221 0.08036 27 R27 -0.00196 0.00071 0.00181 0.08074 28 A1 0.03842 -0.04468 0.00015 0.08665 29 A2 -0.02747 0.02102 -0.00085 0.09442 30 A3 -0.01181 -0.00076 -0.00152 0.09684 31 A4 0.08136 -0.05693 0.00112 0.10506 32 A5 0.00662 -0.02698 -0.00482 0.11096 33 A6 -0.00286 0.02251 0.00687 0.11963 34 A7 -0.01240 0.01399 -0.00273 0.13859 35 A8 0.00329 -0.00313 -0.00006 0.15334 36 A9 0.01488 -0.01030 0.00007 0.15663 37 A10 -0.01185 0.00626 -0.00191 0.17273 38 A11 0.01606 -0.01210 -0.00962 0.19360 39 A12 0.00006 0.00218 -0.00197 0.24049 40 A13 0.04949 -0.04898 -0.00029 0.24992 41 A14 -0.02246 0.01598 0.00165 0.25041 42 A15 -0.01446 0.00955 -0.00153 0.25749 43 A16 0.05017 -0.05680 -0.00155 0.29029 44 A17 0.05064 -0.02168 -0.00201 0.30678 45 A18 0.01822 -0.02963 -0.00070 0.31969 46 A19 -0.00883 0.01349 0.00571 0.33890 47 A20 0.05748 -0.02723 -0.00151 0.34903 48 A21 0.00856 -0.01151 -0.00030 0.35397 49 A22 -0.01716 -0.03114 0.00044 0.35553 50 A23 0.00876 0.00387 -0.00062 0.35706 51 A24 0.13834 -0.14107 0.00167 0.36416 52 A25 -0.00747 0.01873 0.00054 0.36423 53 A26 0.01664 0.00894 -0.00281 0.36436 54 A27 -0.05780 0.03489 0.00120 0.36977 55 A28 0.01208 -0.00106 -0.00032 0.36987 56 A29 -0.00933 -0.00681 -0.00084 0.36989 57 A30 -0.00258 0.00838 -0.00099 0.37326 58 A31 0.00464 -0.00991 -0.00017 0.38396 59 A32 0.02183 0.01191 -0.00336 0.42423 60 A33 -0.00903 0.00266 0.00414 0.42808 61 A34 -0.01280 -0.01425 -0.00138 0.43729 62 A35 0.00300 -0.03449 0.00128 1.11257 63 A36 -0.02229 0.02501 0.00255 1.11274 64 A37 0.14806 -0.10589 0.000001000.00000 65 A38 -0.02948 -0.01323 0.000001000.00000 66 A39 -0.06996 0.04367 0.000001000.00000 67 A40 0.04197 -0.03399 0.000001000.00000 68 A41 0.03244 0.03235 0.000001000.00000 69 A42 -0.03233 -0.01501 0.000001000.00000 70 A43 0.03632 -0.01891 0.000001000.00000 71 A44 0.00301 0.00426 0.000001000.00000 72 A45 -0.00087 0.02180 0.000001000.00000 73 A46 -0.00423 -0.01047 0.000001000.00000 74 A47 -0.00102 0.00339 0.000001000.00000 75 A48 -0.00088 -0.00837 0.000001000.00000 76 A49 0.00401 -0.01149 0.000001000.00000 77 A50 -0.00395 0.01015 0.000001000.00000 78 A51 -0.00576 0.00504 0.000001000.00000 79 A52 0.00446 -0.01053 0.000001000.00000 80 A53 -0.00187 0.00630 0.000001000.00000 81 A54 0.00620 -0.00556 0.000001000.00000 82 A55 0.00202 -0.00759 0.000001000.00000 83 A56 -0.13756 0.14717 0.000001000.00000 84 A57 -0.10907 0.09687 0.000001000.00000 85 D1 0.01349 -0.03865 0.000001000.00000 86 D2 0.04235 -0.03756 0.000001000.00000 87 D3 0.12994 -0.13095 0.000001000.00000 88 D4 0.15879 -0.12987 0.000001000.00000 89 D5 -0.01384 0.01868 0.000001000.00000 90 D6 0.01501 0.01976 0.000001000.00000 91 D7 -0.03984 0.03165 0.000001000.00000 92 D8 0.00111 0.04883 0.000001000.00000 93 D9 -0.06539 0.03876 0.000001000.00000 94 D10 -0.02352 0.01976 0.000001000.00000 95 D11 0.01744 0.03695 0.000001000.00000 96 D12 -0.04906 0.02688 0.000001000.00000 97 D13 -0.04052 0.01358 0.000001000.00000 98 D14 0.00043 0.03076 0.000001000.00000 99 D15 -0.06607 0.02069 0.000001000.00000 100 D16 -0.18492 0.16405 0.000001000.00000 101 D17 -0.18505 0.14200 0.000001000.00000 102 D18 -0.18690 0.14941 0.000001000.00000 103 D19 -0.09183 0.07813 0.000001000.00000 104 D20 -0.09196 0.05609 0.000001000.00000 105 D21 -0.09381 0.06349 0.000001000.00000 106 D22 -0.04107 0.02027 0.000001000.00000 107 D23 -0.04119 -0.00178 0.000001000.00000 108 D24 -0.04305 0.00563 0.000001000.00000 109 D25 0.03011 -0.00776 0.000001000.00000 110 D26 0.05189 -0.02617 0.000001000.00000 111 D27 0.00279 -0.00986 0.000001000.00000 112 D28 0.02457 -0.02828 0.000001000.00000 113 D29 -0.03393 0.04440 0.000001000.00000 114 D30 -0.11525 0.09340 0.000001000.00000 115 D31 0.01496 -0.01902 0.000001000.00000 116 D32 -0.02591 0.03537 0.000001000.00000 117 D33 -0.05810 0.06495 0.000001000.00000 118 D34 -0.13942 0.11395 0.000001000.00000 119 D35 -0.00921 0.00152 0.000001000.00000 120 D36 -0.05007 0.05592 0.000001000.00000 121 D37 -0.03923 0.02043 0.000001000.00000 122 D38 -0.02708 0.00993 0.000001000.00000 123 D39 -0.02142 0.02657 0.000001000.00000 124 D40 -0.04583 0.02559 0.000001000.00000 125 D41 -0.03368 0.01508 0.000001000.00000 126 D42 -0.02802 0.03173 0.000001000.00000 127 D43 -0.04096 0.02978 0.000001000.00000 128 D44 -0.02880 0.01928 0.000001000.00000 129 D45 -0.02314 0.03592 0.000001000.00000 130 D46 0.04390 -0.04196 0.000001000.00000 131 D47 0.03372 -0.02153 0.000001000.00000 132 D48 0.03579 -0.03422 0.000001000.00000 133 D49 -0.03706 0.02346 0.000001000.00000 134 D50 -0.04724 0.04389 0.000001000.00000 135 D51 -0.04517 0.03120 0.000001000.00000 136 D52 -0.08457 0.06702 0.000001000.00000 137 D53 -0.09475 0.08744 0.000001000.00000 138 D54 -0.09268 0.07475 0.000001000.00000 139 D55 -0.04030 0.03502 0.000001000.00000 140 D56 -0.05048 0.05544 0.000001000.00000 141 D57 -0.04841 0.04276 0.000001000.00000 142 D58 -0.02046 0.02570 0.000001000.00000 143 D59 -0.00977 0.02405 0.000001000.00000 144 D60 -0.02809 0.04396 0.000001000.00000 145 D61 -0.01747 -0.04314 0.000001000.00000 146 D62 -0.00983 -0.02152 0.000001000.00000 147 D63 -0.01515 -0.04850 0.000001000.00000 148 D64 -0.00752 -0.02688 0.000001000.00000 149 D65 -0.16953 0.14143 0.000001000.00000 150 D66 -0.16189 0.16306 0.000001000.00000 151 D67 0.03012 -0.00774 0.000001000.00000 152 D68 -0.00620 0.00046 0.000001000.00000 153 D69 -0.14021 0.14306 0.000001000.00000 154 D70 0.04821 0.01926 0.000001000.00000 155 D71 0.01189 0.02745 0.000001000.00000 156 D72 -0.12213 0.17006 0.000001000.00000 157 D73 0.03971 0.06591 0.000001000.00000 158 D74 0.19306 -0.17496 0.000001000.00000 159 D75 0.15673 -0.16677 0.000001000.00000 160 D76 0.02272 -0.02416 0.000001000.00000 161 D77 0.18456 -0.12831 0.000001000.00000 162 D78 0.06553 -0.12293 0.000001000.00000 163 D79 -0.10250 0.09583 0.000001000.00000 164 D80 0.01191 0.05271 0.000001000.00000 165 D81 0.00532 0.03387 0.000001000.00000 166 D82 -0.00518 -0.03556 0.000001000.00000 167 D83 -0.00601 -0.08633 0.000001000.00000 168 D84 -0.02062 -0.02934 0.000001000.00000 169 D85 -0.00378 0.00357 0.000001000.00000 170 D86 0.15102 -0.13177 0.000001000.00000 171 D87 -0.00219 -0.14841 0.000001000.00000 172 D88 -0.01967 0.02714 0.000001000.00000 173 D89 -0.00283 0.06004 0.000001000.00000 174 D90 0.15197 -0.07529 0.000001000.00000 175 D91 -0.00123 -0.09193 0.000001000.00000 176 D92 -0.06597 0.03300 0.000001000.00000 177 D93 -0.06023 0.17335 0.000001000.00000 178 D94 -0.22458 0.13614 0.000001000.00000 179 D95 0.09737 -0.08189 0.000001000.00000 180 D96 0.10955 -0.10140 0.000001000.00000 181 D97 0.10444 -0.09244 0.000001000.00000 182 D98 0.09758 -0.04920 0.000001000.00000 183 D99 0.10976 -0.06871 0.000001000.00000 184 D100 0.10465 -0.05975 0.000001000.00000 185 D101 0.10133 -0.06602 0.000001000.00000 186 D102 0.11351 -0.08553 0.000001000.00000 187 D103 0.10839 -0.07657 0.000001000.00000 188 D104 0.01017 0.01352 0.000001000.00000 189 D105 0.00765 -0.00838 0.000001000.00000 190 D106 0.00695 0.00643 0.000001000.00000 RFO step: Lambda0=7.730466469D-04 Lambda=-2.61417161D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01944497 RMS(Int)= 0.00049629 Iteration 2 RMS(Cart)= 0.00036757 RMS(Int)= 0.00019289 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00019289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59555 -0.00458 0.00000 -0.00082 -0.00085 2.59469 R2 4.20054 0.00564 0.00000 -0.04293 -0.04296 4.15758 R3 2.88849 -0.00176 0.00000 -0.00474 -0.00473 2.88376 R4 2.02911 0.00003 0.00000 -0.00004 -0.00004 2.02908 R5 2.65099 0.00316 0.00000 -0.00894 -0.00906 2.64193 R6 2.02743 -0.00024 0.00000 -0.00101 -0.00101 2.02642 R7 2.57141 -0.00124 0.00000 0.00907 0.00899 2.58040 R8 2.02610 -0.00036 0.00000 -0.00128 -0.00128 2.02482 R9 4.41879 0.00340 0.00000 -0.03033 -0.03006 4.38872 R10 2.85968 -0.00013 0.00000 0.00701 0.00727 2.86695 R11 2.02710 0.00022 0.00000 0.00052 0.00052 2.02762 R12 4.91334 0.00110 0.00000 0.03549 0.03506 4.94839 R13 2.78640 -0.00141 0.00000 -0.00555 -0.00553 2.78087 R14 2.59871 -0.00545 0.00000 -0.00556 -0.00574 2.59298 R15 2.01485 -0.00111 0.00000 -0.00064 -0.00035 2.01450 R16 2.62905 0.00232 0.00000 0.01372 0.01389 2.64293 R17 2.25169 0.00174 0.00000 0.00176 0.00176 2.25346 R18 2.62011 -0.00076 0.00000 0.00252 0.00264 2.62275 R19 2.81740 0.00107 0.00000 -0.00360 -0.00372 2.81368 R20 2.25011 0.00226 0.00000 0.00209 0.00209 2.25220 R21 2.01250 -0.00014 0.00000 0.00050 0.00050 2.01300 R22 4.68653 0.00206 0.00000 0.04213 0.04192 4.72845 R23 2.90905 0.00202 0.00000 0.01622 0.01637 2.92542 R24 2.02909 0.00464 0.00000 0.01675 0.01714 2.04624 R25 2.04964 -0.00052 0.00000 -0.00137 -0.00137 2.04828 R26 2.04263 0.00042 0.00000 0.00072 0.00072 2.04335 R27 2.05378 -0.00033 0.00000 -0.00108 -0.00108 2.05270 A1 1.64461 0.00113 0.00000 0.02381 0.02377 1.66838 A2 2.12064 0.00119 0.00000 0.00601 0.00570 2.12634 A3 2.06695 0.00014 0.00000 0.00189 0.00181 2.06875 A4 1.59655 -0.00011 0.00000 0.01539 0.01524 1.61178 A5 1.76272 -0.00097 0.00000 -0.00967 -0.00957 1.75315 A6 2.04776 -0.00134 0.00000 -0.01768 -0.01782 2.02994 A7 2.09647 -0.00108 0.00000 -0.01161 -0.01169 2.08478 A8 2.07742 0.00044 0.00000 0.00162 0.00151 2.07893 A9 2.08332 0.00047 0.00000 0.00402 0.00390 2.08722 A10 2.06357 0.00028 0.00000 0.00158 0.00151 2.06508 A11 2.08525 -0.00013 0.00000 0.00044 0.00048 2.08573 A12 2.11361 -0.00020 0.00000 -0.00360 -0.00360 2.11001 A13 1.68808 -0.00057 0.00000 0.01250 0.01258 1.70066 A14 2.06032 0.00017 0.00000 -0.00018 -0.00018 2.06015 A15 2.09745 0.00038 0.00000 -0.00354 -0.00358 2.09386 A16 2.10462 -0.00089 0.00000 0.00967 0.00958 2.11420 A17 1.64429 0.00028 0.00000 -0.00342 -0.00351 1.64079 A18 1.72112 -0.00004 0.00000 0.00018 0.00012 1.72124 A19 2.05851 -0.00042 0.00000 0.00010 0.00012 2.05863 A20 1.38580 0.00049 0.00000 0.00330 0.00332 1.38912 A21 1.54886 -0.00006 0.00000 -0.00324 -0.00322 1.54564 A22 1.56515 -0.00209 0.00000 -0.02965 -0.02946 1.53569 A23 1.85033 0.00182 0.00000 0.00795 0.00739 1.85772 A24 1.60200 -0.00084 0.00000 0.03502 0.03487 1.63687 A25 1.90807 0.00048 0.00000 -0.01134 -0.01149 1.89657 A26 2.12160 -0.00125 0.00000 -0.00715 -0.00664 2.11496 A27 2.19949 0.00105 0.00000 0.01112 0.01046 2.20996 A28 1.85647 -0.00172 0.00000 -0.00589 -0.00618 1.85028 A29 2.29538 -0.00027 0.00000 0.00052 0.00059 2.29597 A30 2.13101 0.00200 0.00000 0.00580 0.00588 2.13689 A31 1.92118 0.00177 0.00000 0.01343 0.01317 1.93435 A32 1.88092 -0.00363 0.00000 -0.02717 -0.02758 1.85334 A33 2.12935 0.00240 0.00000 0.01471 0.01491 2.14426 A34 2.27290 0.00123 0.00000 0.01249 0.01269 2.28559 A35 1.86384 -0.00158 0.00000 -0.00936 -0.00896 1.85488 A36 1.80498 -0.00223 0.00000 -0.02034 -0.02012 1.78486 A37 1.49364 0.00131 0.00000 0.02784 0.02760 1.52124 A38 1.85100 0.00306 0.00000 0.02700 0.02721 1.87821 A39 2.22687 -0.00088 0.00000 -0.00981 -0.00983 2.21704 A40 1.44921 -0.00107 0.00000 -0.00112 -0.00062 1.44859 A41 2.10343 -0.00129 0.00000 -0.02011 -0.02033 2.08310 A42 2.74644 -0.00213 0.00000 -0.01827 -0.01879 2.72765 A43 1.10739 0.00023 0.00000 0.00857 0.00835 1.11574 A44 1.94461 0.00058 0.00000 -0.00192 -0.00221 1.94240 A45 1.91677 0.00114 0.00000 0.00438 0.00442 1.92119 A46 1.90513 -0.00085 0.00000 -0.01013 -0.01014 1.89498 A47 1.91456 -0.00139 0.00000 0.00147 0.00177 1.91633 A48 1.90256 0.00043 0.00000 0.01050 0.01063 1.91319 A49 1.87895 0.00007 0.00000 -0.00440 -0.00459 1.87436 A50 1.96144 -0.00167 0.00000 -0.00941 -0.00956 1.95188 A51 1.95272 0.00042 0.00000 -0.00745 -0.00758 1.94514 A52 1.84743 0.00015 0.00000 0.00479 0.00492 1.85235 A53 1.93615 0.00024 0.00000 -0.00334 -0.00339 1.93277 A54 1.88797 0.00133 0.00000 0.01705 0.01703 1.90500 A55 1.87253 -0.00037 0.00000 0.00031 0.00030 1.87284 A56 1.11727 0.00117 0.00000 -0.03114 -0.03085 1.08642 A57 1.59877 -0.00024 0.00000 -0.02599 -0.02596 1.57280 D1 -1.15200 0.00017 0.00000 0.00727 0.00714 -1.14486 D2 1.74526 -0.00059 0.00000 -0.01969 -0.01966 1.72560 D3 0.49447 0.00089 0.00000 0.04092 0.04091 0.53538 D4 -2.89146 0.00012 0.00000 0.01395 0.01411 -2.87734 D5 -2.98325 0.00061 0.00000 0.00425 0.00393 -2.97932 D6 -0.08599 -0.00016 0.00000 -0.02271 -0.02286 -0.10886 D7 1.24402 0.00114 0.00000 0.00629 0.00655 1.25056 D8 -0.70466 -0.00072 0.00000 -0.01163 -0.01194 -0.71660 D9 -2.80504 0.00042 0.00000 0.00364 0.00386 -2.80118 D10 -0.88074 -0.00013 0.00000 -0.00315 -0.00327 -0.88401 D11 -2.82942 -0.00199 0.00000 -0.02107 -0.02176 -2.85118 D12 1.35339 -0.00085 0.00000 -0.00580 -0.00596 1.34743 D13 -2.94404 0.00140 0.00000 0.01270 0.01281 -2.93122 D14 1.39047 -0.00046 0.00000 -0.00522 -0.00567 1.38480 D15 -0.70990 0.00068 0.00000 0.01005 0.01012 -0.69978 D16 -0.18501 -0.00063 0.00000 -0.04846 -0.04855 -0.23356 D17 -2.30997 -0.00004 0.00000 -0.05203 -0.05234 -2.36232 D18 1.91706 -0.00029 0.00000 -0.04326 -0.04337 1.87369 D19 1.48827 0.00073 0.00000 -0.01039 -0.01035 1.47792 D20 -0.63669 0.00132 0.00000 -0.01397 -0.01415 -0.65083 D21 -2.69284 0.00107 0.00000 -0.00520 -0.00517 -2.69801 D22 -2.99400 -0.00062 0.00000 -0.01572 -0.01584 -3.00984 D23 1.16422 -0.00003 0.00000 -0.01929 -0.01963 1.14459 D24 -0.89193 -0.00028 0.00000 -0.01052 -0.01066 -0.90259 D25 -0.10585 -0.00055 0.00000 -0.00529 -0.00515 -0.11100 D26 2.82076 -0.00084 0.00000 -0.01381 -0.01367 2.80708 D27 -3.00228 0.00022 0.00000 0.02212 0.02212 -2.98016 D28 -0.07568 -0.00007 0.00000 0.01359 0.01360 -0.06208 D29 1.15024 -0.00032 0.00000 -0.01384 -0.01378 1.13646 D30 -0.56763 -0.00035 0.00000 -0.01681 -0.01672 -0.58435 D31 2.96644 -0.00062 0.00000 -0.00671 -0.00671 2.95972 D32 1.07604 -0.00012 0.00000 -0.00706 -0.00695 1.06909 D33 -1.77271 -0.00003 0.00000 -0.00569 -0.00567 -1.77838 D34 2.79260 -0.00006 0.00000 -0.00867 -0.00860 2.78399 D35 0.04348 -0.00033 0.00000 0.00143 0.00140 0.04488 D36 -1.84692 0.00016 0.00000 0.00108 0.00116 -1.84576 D37 1.17624 0.00112 0.00000 -0.00621 -0.00625 1.16999 D38 -0.74430 0.00108 0.00000 0.01386 0.01404 -0.73026 D39 -2.98524 -0.00021 0.00000 -0.01390 -0.01401 -2.99925 D40 -3.03159 0.00126 0.00000 -0.00513 -0.00517 -3.03676 D41 1.33105 0.00121 0.00000 0.01494 0.01512 1.34617 D42 -0.90989 -0.00007 0.00000 -0.01282 -0.01293 -0.92282 D43 -0.95284 0.00088 0.00000 -0.00573 -0.00578 -0.95862 D44 -2.87339 0.00083 0.00000 0.01434 0.01451 -2.85887 D45 1.16886 -0.00045 0.00000 -0.01342 -0.01353 1.15533 D46 0.82785 -0.00002 0.00000 0.00179 0.00168 0.82953 D47 3.01958 -0.00068 0.00000 -0.01602 -0.01605 3.00353 D48 -1.22946 -0.00082 0.00000 -0.01669 -0.01673 -1.24619 D49 -0.91598 0.00045 0.00000 -0.01060 -0.01076 -0.92674 D50 1.27575 -0.00021 0.00000 -0.02841 -0.02850 1.24725 D51 -2.97329 -0.00034 0.00000 -0.02908 -0.02918 -3.00247 D52 -2.69738 0.00042 0.00000 -0.00891 -0.00896 -2.70634 D53 -0.50564 -0.00024 0.00000 -0.02672 -0.02670 -0.53234 D54 1.52850 -0.00038 0.00000 -0.02739 -0.02738 1.50112 D55 -1.25143 0.00073 0.00000 -0.01085 -0.01087 -1.26230 D56 0.94030 0.00007 0.00000 -0.02866 -0.02861 0.91169 D57 2.97445 -0.00007 0.00000 -0.02933 -0.02929 2.94516 D58 0.18062 -0.00032 0.00000 -0.01533 -0.01553 0.16509 D59 2.21268 0.00008 0.00000 -0.01285 -0.01296 2.19972 D60 -1.99796 -0.00040 0.00000 -0.01244 -0.01254 -2.01050 D61 -1.77053 -0.00089 0.00000 0.01408 0.01403 -1.75650 D62 1.34350 -0.00043 0.00000 0.03282 0.03275 1.37625 D63 0.09491 0.00033 0.00000 0.01059 0.01052 0.10542 D64 -3.07424 0.00079 0.00000 0.02933 0.02924 -3.04501 D65 2.90870 0.00139 0.00000 -0.00871 -0.00881 2.89989 D66 -0.26045 0.00185 0.00000 0.01003 0.00991 -0.25054 D67 -0.28940 0.00000 0.00000 -0.00540 -0.00550 -0.29490 D68 1.62730 -0.00187 0.00000 -0.02068 -0.02052 1.60678 D69 -1.99124 -0.00009 0.00000 -0.03068 -0.03069 -2.02193 D70 -1.95477 0.00147 0.00000 0.02806 0.02798 -1.92678 D71 -0.03807 -0.00040 0.00000 0.01278 0.01297 -0.02510 D72 2.62658 0.00138 0.00000 0.00278 0.00279 2.62937 D73 -2.80979 0.00125 0.00000 0.02280 0.02273 -2.78706 D74 1.53290 0.00090 0.00000 0.05302 0.05302 1.58592 D75 -2.83359 -0.00097 0.00000 0.03774 0.03801 -2.79558 D76 -0.16895 0.00081 0.00000 0.02774 0.02783 -0.14112 D77 0.67787 0.00068 0.00000 0.04776 0.04777 0.72564 D78 1.58334 -0.00301 0.00000 -0.01356 -0.01362 1.56972 D79 -1.94335 -0.00199 0.00000 -0.04145 -0.04176 -1.98511 D80 -0.11580 -0.00036 0.00000 -0.03407 -0.03437 -0.15018 D81 3.05015 -0.00073 0.00000 -0.05056 -0.05089 2.99925 D82 0.09439 0.00006 0.00000 0.04115 0.04090 0.13530 D83 -3.04139 -0.00013 0.00000 0.03588 0.03571 -3.00568 D84 1.92578 -0.00133 0.00000 -0.04126 -0.04099 1.88480 D85 -0.03230 0.00019 0.00000 -0.03273 -0.03266 -0.06496 D86 -2.73796 -0.00146 0.00000 -0.02571 -0.02549 -2.76345 D87 1.90903 0.00267 0.00000 0.01386 0.01344 1.92247 D88 -1.22227 -0.00111 0.00000 -0.03541 -0.03521 -1.25748 D89 3.10284 0.00041 0.00000 -0.02688 -0.02689 3.07595 D90 0.39718 -0.00124 0.00000 -0.01987 -0.01972 0.37746 D91 -1.23901 0.00289 0.00000 0.01970 0.01921 -1.21980 D92 1.59581 0.00035 0.00000 -0.01440 -0.01438 1.58143 D93 -0.42038 -0.00324 0.00000 -0.06830 -0.06783 -0.48821 D94 -2.27144 -0.00005 0.00000 -0.03301 -0.03304 -2.30448 D95 -0.42291 -0.00017 0.00000 0.02636 0.02623 -0.39668 D96 -2.62364 0.00038 0.00000 0.04619 0.04609 -2.57755 D97 1.61025 -0.00011 0.00000 0.03747 0.03735 1.64759 D98 1.70333 0.00071 0.00000 0.03162 0.03156 1.73489 D99 -0.49740 0.00125 0.00000 0.05145 0.05142 -0.44598 D100 -2.54670 0.00076 0.00000 0.04273 0.04268 -2.50402 D101 -2.52649 0.00024 0.00000 0.03329 0.03329 -2.49320 D102 1.55596 0.00079 0.00000 0.05312 0.05315 1.60911 D103 -0.49334 0.00030 0.00000 0.04439 0.04441 -0.44893 D104 0.56204 -0.00056 0.00000 -0.00091 -0.00077 0.56127 D105 -1.58077 -0.00112 0.00000 -0.00236 -0.00210 -1.58288 D106 2.63438 -0.00090 0.00000 -0.01321 -0.01317 2.62121 Item Value Threshold Converged? Maximum Force 0.005644 0.000450 NO RMS Force 0.001350 0.000300 NO Maximum Displacement 0.124656 0.001800 NO RMS Displacement 0.019408 0.001200 NO Predicted change in Energy=-9.732623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.792299 1.578039 -0.227577 2 6 0 -2.699700 0.937319 0.983281 3 6 0 -2.644466 -0.459171 1.019532 4 6 0 -2.817589 -1.144853 -0.148558 5 6 0 -0.906779 -0.386132 -1.228720 6 6 0 -0.113671 -1.129632 -0.236896 7 8 0 0.322882 -0.183335 0.695826 8 6 0 0.032783 1.103926 0.265636 9 6 0 -0.810757 0.954417 -0.952158 10 6 0 -3.498373 0.943116 -1.422180 11 6 0 -3.762400 -0.563470 -1.183447 12 1 0 -2.681614 2.645766 -0.252606 13 1 0 -2.420765 1.500977 1.851838 14 1 0 -2.269594 -0.949890 1.895175 15 1 0 -2.616386 -2.198098 -0.186683 16 1 0 -1.174716 -0.825204 -2.162445 17 8 0 0.154336 -2.288047 -0.146078 18 8 0 0.427995 2.077895 0.827425 19 1 0 -0.870590 1.758833 -1.647900 20 1 0 -2.904010 1.073887 -2.317799 21 1 0 -4.439579 1.456976 -1.580041 22 1 0 -3.716020 -1.112476 -2.113844 23 1 0 -4.764040 -0.690573 -0.782847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373053 0.000000 3 C 2.393190 1.398051 0.000000 4 C 2.724155 2.372845 1.365491 0.000000 5 C 2.900938 3.139911 2.842451 2.322413 0.000000 6 C 3.808755 3.528266 2.903972 2.705403 1.471573 7 O 3.695871 3.236433 2.997670 3.391174 2.292830 8 C 2.906739 2.830059 3.190500 3.654201 2.310011 9 C 2.200098 2.704501 3.041099 3.013317 1.372144 10 C 1.526022 2.534592 2.942367 2.538739 2.919022 11 C 2.537882 2.841903 2.472604 1.517125 2.861481 12 H 1.073741 2.108681 3.355644 3.794483 3.646265 13 H 2.113751 1.072337 2.141251 3.340579 3.917036 14 H 3.342113 2.139649 1.071488 2.124889 3.454535 15 H 3.780453 3.347625 2.116509 1.072969 2.700336 16 H 3.483657 3.915055 3.524077 2.618578 1.066028 17 O 4.861679 4.452411 3.540724 3.184217 2.432151 18 O 3.425373 3.332819 3.989189 4.676801 3.475743 19 H 2.396450 3.308118 3.896328 3.803975 2.185841 20 H 2.153062 3.310215 3.681766 3.104172 2.703087 21 H 2.134794 3.141312 3.694838 3.383713 4.000144 22 H 3.413229 3.850552 3.375363 2.161152 3.033621 23 H 3.056580 3.167134 2.791900 2.096989 3.894862 6 7 8 9 10 6 C 0.000000 7 O 1.398580 0.000000 8 C 2.294072 1.387898 0.000000 9 C 2.311014 2.301188 1.488937 0.000000 10 C 4.142147 4.511854 3.917096 2.728430 0.000000 11 C 3.811787 4.512837 4.391294 3.327112 1.548065 12 H 4.565983 4.234422 3.164458 2.617278 2.221264 13 H 4.074996 3.420653 2.948488 3.279214 3.491653 14 H 3.037440 2.957529 3.489197 3.723157 4.012258 15 H 2.721713 3.671156 4.257470 3.712762 3.488779 16 H 2.219512 3.290063 3.327939 2.182731 3.012363 17 O 1.192478 2.273109 3.419030 3.477750 5.040946 18 O 3.422632 2.267494 1.191812 2.442054 4.665278 19 H 3.302588 3.269472 2.215086 1.065234 2.760722 20 H 4.119665 4.590792 3.911494 2.502190 1.082821 21 H 5.216134 5.527316 4.851102 3.716874 1.083901 22 H 4.062037 5.007023 4.962649 3.749949 2.179731 23 H 4.702846 5.321704 5.227719 4.285219 2.163238 11 12 13 14 15 11 C 0.000000 12 H 3.511945 0.000000 13 H 3.908309 2.409828 0.000000 14 H 3.443212 4.208499 2.455906 0.000000 15 H 2.231344 4.844751 4.228118 2.452024 0.000000 16 H 2.779038 4.238615 4.803980 4.204592 2.804797 17 O 4.403535 5.691790 4.997951 3.439887 2.772479 18 O 5.346011 3.340451 3.081832 4.193395 5.346100 19 H 3.737831 2.452204 3.836366 4.674161 4.565114 20 H 2.168992 2.604858 4.219218 4.716705 3.915389 21 H 2.167502 2.503147 3.981876 4.751733 4.315675 22 H 1.081294 4.319558 4.922850 4.265070 2.470166 23 H 1.086240 3.968477 4.151553 3.668966 2.690810 16 17 18 19 20 16 H 0.000000 17 O 2.823478 0.000000 18 O 4.464975 4.481524 0.000000 19 H 2.652263 4.436574 2.813425 0.000000 20 H 2.573157 5.037107 4.690706 2.247824 0.000000 21 H 4.025776 6.097992 5.465777 3.582375 1.746143 22 H 2.557951 4.498191 6.000200 4.069152 2.341184 23 H 3.847682 5.210357 6.100379 4.680476 2.988161 21 22 23 21 H 0.000000 22 H 2.722236 0.000000 23 H 2.313603 1.745823 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 1.359534 -1.407875 0.047237 2 6 0 0.904604 -0.995628 1.275392 3 6 0 0.750280 0.370718 1.528039 4 6 0 1.184244 1.257056 0.584300 5 6 0 -0.313977 0.670654 -1.090534 6 6 0 -1.390465 1.211025 -0.245136 7 8 0 -1.997626 0.105819 0.359762 8 6 0 -1.519296 -1.078585 -0.183054 9 6 0 -0.392407 -0.699200 -1.079225 10 6 0 2.316256 -0.557497 -0.783596 11 6 0 2.407463 0.886492 -0.233066 12 1 0 1.329807 -2.455685 -0.185421 13 1 0 0.441050 -1.710216 1.926843 14 1 0 0.123499 0.690434 2.336131 15 1 0 0.931990 2.296505 0.669008 16 1 0 0.164603 1.274140 -1.827544 17 8 0 -1.748325 2.329728 -0.039118 18 8 0 -1.985672 -2.143990 0.077371 19 1 0 -0.096045 -1.365131 -1.856032 20 1 0 1.993041 -0.536340 -1.816837 21 1 0 3.296968 -1.018475 -0.760268 22 1 0 2.575787 1.592084 -1.034942 23 1 0 3.254866 0.957272 0.442815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2362736 0.8923389 0.6743498 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7721957137 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.10D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.002621 0.001054 0.011081 Ang= 1.31 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.606541331 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003071742 -0.000422789 0.002888697 2 6 0.000112233 0.003887120 -0.001555899 3 6 0.000098960 -0.004174845 -0.002237550 4 6 -0.003505060 -0.000459772 0.003000908 5 6 0.003288915 0.006868321 -0.000294242 6 6 -0.000870782 -0.000871954 0.000596066 7 8 0.002014466 -0.000353124 0.001979565 8 6 -0.001307068 0.000852158 -0.001243140 9 6 0.006783411 -0.006503987 -0.004557061 10 6 0.002188662 -0.000580802 0.000953004 11 6 -0.000262423 -0.000283355 -0.000628657 12 1 0.000908603 0.000281901 -0.000751950 13 1 -0.000490193 -0.000067908 0.000306181 14 1 0.000014731 -0.000144578 0.000028928 15 1 0.000076627 0.000111353 -0.000144124 16 1 -0.000970514 -0.000852591 0.001873320 17 8 0.000676826 0.000691356 0.000764426 18 8 -0.000892225 -0.001331506 -0.000108067 19 1 -0.002184462 0.000399048 -0.000285361 20 1 -0.002966858 0.002972615 -0.000390211 21 1 -0.000405308 -0.000356123 0.000846648 22 1 0.000769961 0.000076903 -0.000133416 23 1 -0.000006760 0.000262557 -0.000908066 ------------------------------------------------------------------- Cartesian Forces: Max 0.006868321 RMS 0.002097677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003717972 RMS 0.000733836 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 --- -0.01537 0.00549 0.01264 0.01376 0.01538 Eigenvalues --- 0.01647 0.01874 0.02139 0.02200 0.02546 Eigenvalues --- 0.03103 0.03612 0.03807 0.03876 0.04117 Eigenvalues --- 0.04214 0.04763 0.04836 0.05444 0.05799 Eigenvalues --- 0.06017 0.06238 0.06885 0.06949 0.07643 Eigenvalues --- 0.07890 0.08052 0.08811 0.09410 0.09636 Eigenvalues --- 0.10403 0.11101 0.11823 0.13699 0.15224 Eigenvalues --- 0.15615 0.17190 0.19546 0.24064 0.24994 Eigenvalues --- 0.25107 0.25760 0.29055 0.30750 0.31923 Eigenvalues --- 0.33816 0.35006 0.35396 0.35553 0.35706 Eigenvalues --- 0.36371 0.36423 0.36424 0.36920 0.36987 Eigenvalues --- 0.36989 0.37318 0.38273 0.42392 0.42780 Eigenvalues --- 0.43712 1.11261 1.112841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D87 D93 D66 1 0.38047 0.34089 -0.19945 0.19886 0.17983 D72 D16 D74 D18 D4 1 0.17487 0.16418 -0.16015 0.15082 -0.14978 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05379 -0.06069 0.00233 -0.01537 2 R2 -0.22013 0.38047 -0.00151 0.00549 3 R3 0.01755 -0.01653 -0.00028 0.01264 4 R4 0.00216 -0.00029 -0.00010 0.01376 5 R5 -0.04181 0.06868 -0.00144 0.01538 6 R6 -0.00054 0.00135 0.00022 0.01647 7 R7 0.05329 -0.04583 0.00010 0.01874 8 R8 -0.00035 0.00113 -0.00016 0.02139 9 R9 -0.26346 0.34089 0.00059 0.02200 10 R10 0.00438 -0.01241 0.00166 0.02546 11 R11 0.00232 0.00046 0.00023 0.03103 12 R12 0.00478 0.11761 0.00134 0.03612 13 R13 0.01126 -0.00415 -0.00003 0.03807 14 R14 0.08216 -0.04372 0.00005 0.03876 15 R15 0.01556 -0.00404 0.00015 0.04117 16 R16 -0.01390 -0.01387 0.00115 0.04214 17 R17 -0.00033 0.00046 -0.00021 0.04763 18 R18 -0.00640 -0.01248 0.00108 0.04836 19 R19 0.01533 0.01577 -0.00211 0.05444 20 R20 -0.00016 0.00235 -0.00109 0.05799 21 R21 0.00581 0.00464 0.00077 0.06017 22 R22 0.23350 0.02459 0.00089 0.06238 23 R23 -0.00025 -0.00075 -0.00013 0.06885 24 R24 -0.00046 -0.00586 -0.00099 0.06949 25 R25 -0.00074 -0.00279 -0.00148 0.07643 26 R26 0.00071 0.00150 0.00249 0.07890 27 R27 -0.00189 0.00227 -0.00125 0.08052 28 A1 0.03748 -0.04740 -0.00063 0.08811 29 A2 -0.03243 0.02727 0.00064 0.09410 30 A3 -0.01287 -0.00263 0.00010 0.09636 31 A4 0.08017 -0.05195 0.00245 0.10403 32 A5 0.01013 -0.02734 0.00065 0.11101 33 A6 -0.00147 0.02186 0.00005 0.11823 34 A7 -0.01192 0.01258 -0.00095 0.13699 35 A8 0.00414 -0.00835 0.00020 0.15224 36 A9 0.01568 -0.01084 -0.00008 0.15615 37 A10 -0.01233 0.00592 -0.00169 0.17190 38 A11 0.01669 -0.01343 0.00052 0.19546 39 A12 0.00069 0.00243 0.00085 0.24064 40 A13 0.04940 -0.04511 -0.00016 0.24994 41 A14 -0.02396 0.01712 -0.00196 0.25107 42 A15 -0.01517 0.01060 -0.00210 0.25760 43 A16 0.04985 -0.05553 0.00039 0.29055 44 A17 0.05147 -0.02470 0.00217 0.30750 45 A18 0.01979 -0.03262 -0.00171 0.31923 46 A19 -0.00872 0.01315 0.00067 0.33816 47 A20 0.05879 -0.03193 -0.00335 0.35006 48 A21 0.00991 -0.01061 -0.00033 0.35396 49 A22 -0.00787 -0.06553 0.00011 0.35553 50 A23 0.00799 -0.00265 0.00002 0.35706 51 A24 0.13366 -0.10770 -0.00102 0.36371 52 A25 -0.00631 0.01309 -0.00018 0.36423 53 A26 0.01701 0.01170 0.00013 0.36424 54 A27 -0.06356 0.04232 -0.00174 0.36920 55 A28 0.01295 -0.00429 0.00015 0.36987 56 A29 -0.00956 -0.01387 0.00024 0.36989 57 A30 -0.00336 0.01843 0.00013 0.37318 58 A31 0.00381 0.00394 -0.00085 0.38273 59 A32 0.02396 -0.00618 -0.00416 0.42392 60 A33 -0.01003 0.01389 0.00139 0.42780 61 A34 -0.01393 -0.00767 -0.00075 0.43712 62 A35 0.00546 -0.03562 -0.00075 1.11261 63 A36 -0.01724 0.02507 -0.00133 1.11284 64 A37 0.14466 -0.09485 0.000001000.00000 65 A38 -0.03157 -0.00317 0.000001000.00000 66 A39 -0.06969 0.03308 0.000001000.00000 67 A40 0.04592 -0.05405 0.000001000.00000 68 A41 0.03276 0.02709 0.000001000.00000 69 A42 -0.02883 -0.00619 0.000001000.00000 70 A43 0.03535 -0.00332 0.000001000.00000 71 A44 0.00247 0.00032 0.000001000.00000 72 A45 -0.00172 0.02178 0.000001000.00000 73 A46 -0.00306 -0.01624 0.000001000.00000 74 A47 -0.00010 0.00622 0.000001000.00000 75 A48 -0.00172 -0.00238 0.000001000.00000 76 A49 0.00415 -0.01041 0.000001000.00000 77 A50 -0.00441 0.00958 0.000001000.00000 78 A51 -0.00523 -0.00443 0.000001000.00000 79 A52 0.00503 -0.00805 0.000001000.00000 80 A53 -0.00072 0.00155 0.000001000.00000 81 A54 0.00420 0.00857 0.000001000.00000 82 A55 0.00189 -0.00803 0.000001000.00000 83 A56 -0.13273 0.11599 0.000001000.00000 84 A57 -0.10659 0.08781 0.000001000.00000 85 D1 0.01377 -0.03354 0.000001000.00000 86 D2 0.04871 -0.06245 0.000001000.00000 87 D3 0.12748 -0.12087 0.000001000.00000 88 D4 0.16242 -0.14978 0.000001000.00000 89 D5 -0.01693 0.02691 0.000001000.00000 90 D6 0.01801 -0.00200 0.000001000.00000 91 D7 -0.04294 0.05704 0.000001000.00000 92 D8 -0.00310 0.06306 0.000001000.00000 93 D9 -0.06762 0.05466 0.000001000.00000 94 D10 -0.02566 0.04208 0.000001000.00000 95 D11 0.01419 0.04810 0.000001000.00000 96 D12 -0.05034 0.03970 0.000001000.00000 97 D13 -0.04392 0.03538 0.000001000.00000 98 D14 -0.00407 0.04141 0.000001000.00000 99 D15 -0.06860 0.03300 0.000001000.00000 100 D16 -0.18322 0.16418 0.000001000.00000 101 D17 -0.18358 0.14111 0.000001000.00000 102 D18 -0.18582 0.15082 0.000001000.00000 103 D19 -0.09231 0.07871 0.000001000.00000 104 D20 -0.09267 0.05564 0.000001000.00000 105 D21 -0.09490 0.06534 0.000001000.00000 106 D22 -0.03972 0.02447 0.000001000.00000 107 D23 -0.04008 0.00140 0.000001000.00000 108 D24 -0.04231 0.01110 0.000001000.00000 109 D25 0.03125 -0.01892 0.000001000.00000 110 D26 0.05613 -0.04361 0.000001000.00000 111 D27 -0.00202 0.00971 0.000001000.00000 112 D28 0.02285 -0.01498 0.000001000.00000 113 D29 -0.03338 0.04634 0.000001000.00000 114 D30 -0.11520 0.09635 0.000001000.00000 115 D31 0.01692 -0.01782 0.000001000.00000 116 D32 -0.02485 0.03333 0.000001000.00000 117 D33 -0.06071 0.07349 0.000001000.00000 118 D34 -0.14254 0.12350 0.000001000.00000 119 D35 -0.01041 0.00933 0.000001000.00000 120 D36 -0.05218 0.06048 0.000001000.00000 121 D37 -0.03859 0.02695 0.000001000.00000 122 D38 -0.03014 0.03310 0.000001000.00000 123 D39 -0.02213 0.03511 0.000001000.00000 124 D40 -0.04581 0.03289 0.000001000.00000 125 D41 -0.03736 0.03904 0.000001000.00000 126 D42 -0.02935 0.04105 0.000001000.00000 127 D43 -0.04056 0.03575 0.000001000.00000 128 D44 -0.03211 0.04190 0.000001000.00000 129 D45 -0.02410 0.04392 0.000001000.00000 130 D46 0.04324 -0.03479 0.000001000.00000 131 D47 0.03502 -0.02890 0.000001000.00000 132 D48 0.03749 -0.04547 0.000001000.00000 133 D49 -0.03782 0.02767 0.000001000.00000 134 D50 -0.04605 0.03356 0.000001000.00000 135 D51 -0.04357 0.01699 0.000001000.00000 136 D52 -0.08760 0.07643 0.000001000.00000 137 D53 -0.09583 0.08232 0.000001000.00000 138 D54 -0.09335 0.06575 0.000001000.00000 139 D55 -0.04108 0.04297 0.000001000.00000 140 D56 -0.04930 0.04886 0.000001000.00000 141 D57 -0.04683 0.03228 0.000001000.00000 142 D58 -0.02178 0.03621 0.000001000.00000 143 D59 -0.01074 0.03228 0.000001000.00000 144 D60 -0.02950 0.05227 0.000001000.00000 145 D61 -0.02289 -0.02131 0.000001000.00000 146 D62 -0.01753 0.01434 0.000001000.00000 147 D63 -0.01753 -0.04568 0.000001000.00000 148 D64 -0.01218 -0.01004 0.000001000.00000 149 D65 -0.17433 0.14418 0.000001000.00000 150 D66 -0.16897 0.17983 0.000001000.00000 151 D67 0.03270 -0.03442 0.000001000.00000 152 D68 0.00243 -0.02297 0.000001000.00000 153 D69 -0.13370 0.10585 0.000001000.00000 154 D70 0.04053 0.03459 0.000001000.00000 155 D71 0.01025 0.04605 0.000001000.00000 156 D72 -0.12588 0.17487 0.000001000.00000 157 D73 0.03278 0.08429 0.000001000.00000 158 D74 0.18679 -0.16015 0.000001000.00000 159 D75 0.15651 -0.14869 0.000001000.00000 160 D76 0.02039 -0.01987 0.000001000.00000 161 D77 0.17905 -0.11045 0.000001000.00000 162 D78 0.07277 -0.14112 0.000001000.00000 163 D79 -0.09750 0.07715 0.000001000.00000 164 D80 0.01799 0.02681 0.000001000.00000 165 D81 0.01329 -0.00461 0.000001000.00000 166 D82 -0.01149 0.00062 0.000001000.00000 167 D83 -0.01193 -0.04663 0.000001000.00000 168 D84 -0.01137 -0.05963 0.000001000.00000 169 D85 0.00133 -0.02970 0.000001000.00000 170 D86 0.15698 -0.14972 0.000001000.00000 171 D87 0.00926 -0.19945 0.000001000.00000 172 D88 -0.01087 -0.00706 0.000001000.00000 173 D89 0.00183 0.02287 0.000001000.00000 174 D90 0.15747 -0.09716 0.000001000.00000 175 D91 0.00976 -0.14688 0.000001000.00000 176 D92 -0.06671 0.04695 0.000001000.00000 177 D93 -0.06511 0.19886 0.000001000.00000 178 D94 -0.22330 0.13928 0.000001000.00000 179 D95 0.09613 -0.08860 0.000001000.00000 180 D96 0.10678 -0.09107 0.000001000.00000 181 D97 0.10232 -0.08742 0.000001000.00000 182 D98 0.09554 -0.05656 0.000001000.00000 183 D99 0.10620 -0.05903 0.000001000.00000 184 D100 0.10174 -0.05538 0.000001000.00000 185 D101 0.09951 -0.06696 0.000001000.00000 186 D102 0.11016 -0.06943 0.000001000.00000 187 D103 0.10570 -0.06578 0.000001000.00000 188 D104 0.00997 0.00978 0.000001000.00000 189 D105 0.00808 -0.00924 0.000001000.00000 190 D106 0.00777 -0.00375 0.000001000.00000 RFO step: Lambda0=3.462738134D-04 Lambda=-1.21048728D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02328938 RMS(Int)= 0.00052128 Iteration 2 RMS(Cart)= 0.00044543 RMS(Int)= 0.00020427 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00020427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59469 -0.00168 0.00000 0.00543 0.00542 2.60012 R2 4.15758 0.00328 0.00000 -0.03227 -0.03223 4.12536 R3 2.88376 -0.00090 0.00000 -0.00350 -0.00359 2.88017 R4 2.02908 0.00039 0.00000 0.00170 0.00170 2.03078 R5 2.64193 0.00286 0.00000 -0.00225 -0.00227 2.63967 R6 2.02642 0.00008 0.00000 0.00002 0.00002 2.02645 R7 2.58040 -0.00246 0.00000 0.00088 0.00088 2.58128 R8 2.02482 0.00010 0.00000 0.00001 0.00001 2.02482 R9 4.38872 0.00266 0.00000 -0.01010 -0.01020 4.37853 R10 2.86695 0.00054 0.00000 0.00365 0.00404 2.87099 R11 2.02762 -0.00009 0.00000 -0.00044 -0.00044 2.02717 R12 4.94839 0.00005 0.00000 0.00757 0.00745 4.95585 R13 2.78087 0.00233 0.00000 0.01037 0.01037 2.79124 R14 2.59298 -0.00372 0.00000 -0.00147 -0.00182 2.59116 R15 2.01450 -0.00072 0.00000 0.00008 0.00019 2.01470 R16 2.64293 -0.00019 0.00000 0.00203 0.00223 2.64516 R17 2.25346 -0.00046 0.00000 -0.00040 -0.00040 2.25305 R18 2.62275 -0.00011 0.00000 0.00093 0.00108 2.62382 R19 2.81368 -0.00047 0.00000 -0.00416 -0.00428 2.80940 R20 2.25220 -0.00143 0.00000 -0.00203 -0.00203 2.25017 R21 2.01300 0.00061 0.00000 0.00356 0.00356 2.01656 R22 4.72845 0.00106 0.00000 0.04960 0.04928 4.77774 R23 2.92542 -0.00003 0.00000 0.00075 0.00096 2.92638 R24 2.04624 -0.00081 0.00000 -0.00220 -0.00167 2.04456 R25 2.04828 0.00006 0.00000 0.00025 0.00025 2.04853 R26 2.04335 0.00011 0.00000 0.00025 0.00025 2.04359 R27 2.05270 -0.00036 0.00000 -0.00208 -0.00208 2.05062 A1 1.66838 0.00032 0.00000 0.02050 0.02053 1.68890 A2 2.12634 -0.00001 0.00000 -0.00494 -0.00514 2.12120 A3 2.06875 0.00030 0.00000 0.00252 0.00247 2.07122 A4 1.61178 -0.00026 0.00000 0.01490 0.01476 1.62655 A5 1.75315 -0.00010 0.00000 -0.00997 -0.00978 1.74337 A6 2.02994 -0.00028 0.00000 -0.00716 -0.00733 2.02261 A7 2.08478 -0.00046 0.00000 -0.00515 -0.00527 2.07950 A8 2.07893 0.00048 0.00000 0.00397 0.00401 2.08294 A9 2.08722 0.00002 0.00000 0.00085 0.00095 2.08816 A10 2.06508 0.00021 0.00000 -0.00002 -0.00020 2.06488 A11 2.08573 -0.00003 0.00000 0.00050 0.00048 2.08621 A12 2.11001 -0.00021 0.00000 -0.00441 -0.00439 2.10563 A13 1.70066 -0.00027 0.00000 0.00795 0.00798 1.70865 A14 2.06015 0.00009 0.00000 0.00353 0.00344 2.06358 A15 2.09386 -0.00018 0.00000 -0.00655 -0.00656 2.08730 A16 2.11420 -0.00038 0.00000 0.00896 0.00881 2.12302 A17 1.64079 0.00002 0.00000 -0.00169 -0.00184 1.63895 A18 1.72124 0.00005 0.00000 0.00128 0.00134 1.72258 A19 2.05863 0.00017 0.00000 0.00008 0.00019 2.05882 A20 1.38912 0.00019 0.00000 0.00710 0.00704 1.39616 A21 1.54564 0.00006 0.00000 -0.00755 -0.00744 1.53820 A22 1.53569 0.00032 0.00000 -0.00343 -0.00305 1.53264 A23 1.85772 0.00073 0.00000 0.00849 0.00819 1.86592 A24 1.63687 -0.00115 0.00000 0.00940 0.00938 1.64625 A25 1.89657 0.00020 0.00000 -0.00189 -0.00209 1.89448 A26 2.11496 -0.00002 0.00000 -0.00417 -0.00408 2.11088 A27 2.20996 -0.00008 0.00000 -0.00012 -0.00018 2.20978 A28 1.85028 0.00037 0.00000 0.00247 0.00226 1.85254 A29 2.29597 0.00108 0.00000 0.00961 0.00971 2.30569 A30 2.13689 -0.00144 0.00000 -0.01207 -0.01197 2.12492 A31 1.93435 -0.00213 0.00000 -0.01250 -0.01259 1.92176 A32 1.85334 0.00189 0.00000 0.01106 0.01063 1.86397 A33 2.14426 -0.00126 0.00000 -0.00905 -0.00885 2.13540 A34 2.28559 -0.00063 0.00000 -0.00201 -0.00182 2.28377 A35 1.85488 0.00001 0.00000 -0.00114 -0.00133 1.85355 A36 1.78486 -0.00051 0.00000 -0.02895 -0.02888 1.75598 A37 1.52124 -0.00038 0.00000 0.01304 0.01286 1.53411 A38 1.87821 -0.00031 0.00000 -0.00442 -0.00406 1.87415 A39 2.21704 0.00042 0.00000 0.01311 0.01304 2.23008 A40 1.44859 0.00089 0.00000 0.02777 0.02786 1.47645 A41 2.08310 0.00033 0.00000 -0.00182 -0.00227 2.08084 A42 2.72765 -0.00126 0.00000 -0.03551 -0.03580 2.69186 A43 1.11574 -0.00038 0.00000 -0.00379 -0.00390 1.11184 A44 1.94240 0.00064 0.00000 0.00797 0.00736 1.94976 A45 1.92119 0.00015 0.00000 -0.00106 -0.00100 1.92018 A46 1.89498 -0.00023 0.00000 -0.00126 -0.00113 1.89385 A47 1.91633 -0.00030 0.00000 -0.00291 -0.00251 1.91382 A48 1.91319 -0.00014 0.00000 -0.00013 0.00014 1.91333 A49 1.87436 -0.00016 0.00000 -0.00299 -0.00324 1.87112 A50 1.95188 -0.00036 0.00000 -0.00244 -0.00286 1.94902 A51 1.94514 0.00032 0.00000 -0.00060 -0.00045 1.94469 A52 1.85235 0.00018 0.00000 0.00466 0.00476 1.85711 A53 1.93277 0.00006 0.00000 -0.00047 -0.00036 1.93240 A54 1.90500 -0.00016 0.00000 -0.00191 -0.00176 1.90324 A55 1.87284 -0.00003 0.00000 0.00107 0.00099 1.87383 A56 1.08642 0.00128 0.00000 -0.00846 -0.00846 1.07796 A57 1.57280 0.00049 0.00000 -0.02071 -0.02089 1.55191 D1 -1.14486 0.00014 0.00000 -0.00766 -0.00757 -1.15243 D2 1.72560 0.00032 0.00000 -0.00885 -0.00871 1.71689 D3 0.53538 0.00003 0.00000 0.02225 0.02208 0.55747 D4 -2.87734 0.00021 0.00000 0.02106 0.02094 -2.85640 D5 -2.97932 -0.00001 0.00000 -0.00875 -0.00898 -2.98830 D6 -0.10886 0.00017 0.00000 -0.00994 -0.01012 -0.11898 D7 1.25056 -0.00066 0.00000 -0.02805 -0.02783 1.22274 D8 -0.71660 -0.00012 0.00000 -0.01097 -0.01145 -0.72805 D9 -2.80118 -0.00034 0.00000 -0.01009 -0.00995 -2.81113 D10 -0.88401 -0.00064 0.00000 -0.02743 -0.02754 -0.91155 D11 -2.85118 -0.00010 0.00000 -0.01036 -0.01116 -2.86234 D12 1.34743 -0.00032 0.00000 -0.00947 -0.00966 1.33777 D13 -2.93122 -0.00028 0.00000 -0.02208 -0.02193 -2.95315 D14 1.38480 0.00026 0.00000 -0.00500 -0.00555 1.37925 D15 -0.69978 0.00004 0.00000 -0.00412 -0.00405 -0.70383 D16 -0.23356 -0.00046 0.00000 -0.05692 -0.05697 -0.29053 D17 -2.36232 -0.00062 0.00000 -0.05788 -0.05807 -2.42038 D18 1.87369 -0.00039 0.00000 -0.05293 -0.05294 1.82075 D19 1.47792 -0.00025 0.00000 -0.02385 -0.02408 1.45384 D20 -0.65083 -0.00041 0.00000 -0.02481 -0.02517 -0.67601 D21 -2.69801 -0.00017 0.00000 -0.01987 -0.02005 -2.71806 D22 -3.00984 -0.00054 0.00000 -0.02850 -0.02868 -3.03852 D23 1.14459 -0.00070 0.00000 -0.02946 -0.02978 1.11481 D24 -0.90259 -0.00046 0.00000 -0.02452 -0.02465 -0.92724 D25 -0.11100 0.00023 0.00000 0.01863 0.01861 -0.09239 D26 2.80708 0.00005 0.00000 -0.00128 -0.00133 2.80576 D27 -2.98016 -0.00002 0.00000 0.01934 0.01928 -2.96088 D28 -0.06208 -0.00020 0.00000 -0.00057 -0.00066 -0.06274 D29 1.13646 -0.00024 0.00000 -0.01908 -0.01914 1.11732 D30 -0.58435 -0.00013 0.00000 -0.02232 -0.02225 -0.60660 D31 2.95972 -0.00041 0.00000 -0.01441 -0.01445 2.94528 D32 1.06909 -0.00004 0.00000 -0.00551 -0.00551 1.06357 D33 -1.77838 -0.00009 0.00000 0.00046 0.00037 -1.77801 D34 2.78399 0.00003 0.00000 -0.00279 -0.00274 2.78125 D35 0.04488 -0.00025 0.00000 0.00512 0.00506 0.04994 D36 -1.84576 0.00011 0.00000 0.01403 0.01400 -1.83176 D37 1.16999 -0.00034 0.00000 -0.02491 -0.02500 1.14500 D38 -0.73026 -0.00069 0.00000 -0.02245 -0.02240 -0.75266 D39 -2.99925 -0.00035 0.00000 -0.02929 -0.02928 -3.02853 D40 -3.03676 -0.00029 0.00000 -0.02041 -0.02061 -3.05737 D41 1.34617 -0.00063 0.00000 -0.01795 -0.01802 1.32815 D42 -0.92282 -0.00029 0.00000 -0.02479 -0.02490 -0.94771 D43 -0.95862 -0.00010 0.00000 -0.02047 -0.02059 -0.97921 D44 -2.85887 -0.00045 0.00000 -0.01801 -0.01800 -2.87687 D45 1.15533 -0.00010 0.00000 -0.02486 -0.02487 1.13045 D46 0.82953 -0.00038 0.00000 -0.01785 -0.01788 0.81165 D47 3.00353 -0.00033 0.00000 -0.02076 -0.02084 2.98269 D48 -1.24619 -0.00010 0.00000 -0.01708 -0.01710 -1.26329 D49 -0.92674 -0.00010 0.00000 -0.02663 -0.02660 -0.95335 D50 1.24725 -0.00005 0.00000 -0.02954 -0.02956 1.21769 D51 -3.00247 0.00019 0.00000 -0.02586 -0.02582 -3.02829 D52 -2.70634 -0.00019 0.00000 -0.02717 -0.02714 -2.73348 D53 -0.53234 -0.00014 0.00000 -0.03008 -0.03010 -0.56245 D54 1.50112 0.00009 0.00000 -0.02640 -0.02636 1.47476 D55 -1.26230 -0.00006 0.00000 -0.03198 -0.03189 -1.29419 D56 0.91169 -0.00001 0.00000 -0.03489 -0.03485 0.87685 D57 2.94516 0.00023 0.00000 -0.03121 -0.03111 2.91405 D58 0.16509 -0.00044 0.00000 -0.03332 -0.03345 0.13165 D59 2.19972 -0.00025 0.00000 -0.02417 -0.02429 2.17543 D60 -2.01050 -0.00011 0.00000 -0.02332 -0.02338 -2.03388 D61 -1.75650 -0.00056 0.00000 0.01417 0.01429 -1.74221 D62 1.37625 -0.00050 0.00000 0.01412 0.01431 1.39056 D63 0.10542 0.00034 0.00000 0.02186 0.02178 0.12721 D64 -3.04501 0.00040 0.00000 0.02180 0.02179 -3.02321 D65 2.89989 0.00059 0.00000 0.00525 0.00518 2.90507 D66 -0.25054 0.00065 0.00000 0.00520 0.00519 -0.24535 D67 -0.29490 0.00092 0.00000 0.03043 0.03046 -0.26445 D68 1.60678 0.00021 0.00000 -0.00461 -0.00427 1.60252 D69 -2.02193 0.00124 0.00000 0.00871 0.00893 -2.01301 D70 -1.92678 0.00024 0.00000 0.03178 0.03158 -1.89520 D71 -0.02510 -0.00046 0.00000 -0.00326 -0.00314 -0.02824 D72 2.62937 0.00056 0.00000 0.01006 0.01005 2.63942 D73 -2.78706 0.00063 0.00000 0.02429 0.02440 -2.76266 D74 1.58592 -0.00005 0.00000 0.05059 0.05040 1.63632 D75 -2.79558 -0.00075 0.00000 0.01555 0.01568 -2.77990 D76 -0.14112 0.00028 0.00000 0.02887 0.02887 -0.11224 D77 0.72564 0.00035 0.00000 0.04310 0.04322 0.76886 D78 1.56972 -0.00032 0.00000 0.00140 0.00179 1.57151 D79 -1.98511 0.00004 0.00000 -0.01897 -0.01863 -2.00374 D80 -0.15018 0.00023 0.00000 -0.03195 -0.03169 -0.18187 D81 2.99925 0.00016 0.00000 -0.03203 -0.03183 2.96742 D82 0.13530 -0.00036 0.00000 0.03065 0.03060 0.16590 D83 -3.00568 -0.00043 0.00000 0.02209 0.02196 -2.98372 D84 1.88480 0.00011 0.00000 -0.03193 -0.03171 1.85309 D85 -0.06496 0.00043 0.00000 -0.01667 -0.01681 -0.08177 D86 -2.76345 -0.00055 0.00000 -0.03379 -0.03378 -2.79723 D87 1.92247 0.00044 0.00000 0.00223 0.00150 1.92398 D88 -1.25748 0.00019 0.00000 -0.02241 -0.02205 -1.27953 D89 3.07595 0.00051 0.00000 -0.00715 -0.00716 3.06879 D90 0.37746 -0.00047 0.00000 -0.02426 -0.02413 0.35333 D91 -1.21980 0.00052 0.00000 0.01175 0.01116 -1.20865 D92 1.58143 -0.00063 0.00000 -0.03451 -0.03485 1.54658 D93 -0.48821 -0.00067 0.00000 -0.05354 -0.05292 -0.54113 D94 -2.30448 -0.00057 0.00000 -0.03824 -0.03850 -2.34299 D95 -0.39668 0.00052 0.00000 0.05216 0.05219 -0.34448 D96 -2.57755 0.00032 0.00000 0.05511 0.05517 -2.52238 D97 1.64759 0.00042 0.00000 0.05525 0.05525 1.70284 D98 1.73489 0.00094 0.00000 0.05417 0.05413 1.78902 D99 -0.44598 0.00074 0.00000 0.05711 0.05710 -0.38888 D100 -2.50402 0.00084 0.00000 0.05726 0.05718 -2.44684 D101 -2.49320 0.00049 0.00000 0.04874 0.04879 -2.44441 D102 1.60911 0.00029 0.00000 0.05168 0.05177 1.66088 D103 -0.44893 0.00039 0.00000 0.05182 0.05184 -0.39709 D104 0.56127 0.00070 0.00000 0.00860 0.00858 0.56985 D105 -1.58288 0.00000 0.00000 0.00124 0.00169 -1.58118 D106 2.62121 0.00042 0.00000 0.00477 0.00481 2.62602 Item Value Threshold Converged? Maximum Force 0.003718 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.116936 0.001800 NO RMS Displacement 0.023334 0.001200 NO Predicted change in Energy=-4.847591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764034 1.569289 -0.225175 2 6 0 -2.682155 0.926566 0.988648 3 6 0 -2.654114 -0.469682 1.018629 4 6 0 -2.820041 -1.146293 -0.156319 5 6 0 -0.907734 -0.396386 -1.228369 6 6 0 -0.120855 -1.122056 -0.210562 7 8 0 0.286261 -0.162455 0.723647 8 6 0 0.018343 1.113190 0.245327 9 6 0 -0.811073 0.948158 -0.977386 10 6 0 -3.508699 0.954254 -1.404223 11 6 0 -3.758775 -0.559885 -1.197024 12 1 0 -2.641504 2.636564 -0.252786 13 1 0 -2.390780 1.481703 1.858623 14 1 0 -2.286708 -0.971939 1.890893 15 1 0 -2.623786 -2.200284 -0.192967 16 1 0 -1.153358 -0.853272 -2.159798 17 8 0 0.167092 -2.273110 -0.093716 18 8 0 0.416314 2.094471 0.789908 19 1 0 -0.870064 1.749989 -1.679044 20 1 0 -2.949114 1.109072 -2.317175 21 1 0 -4.456655 1.467605 -1.518161 22 1 0 -3.688695 -1.091274 -2.136274 23 1 0 -4.765222 -0.703954 -0.817765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375923 0.000000 3 C 2.390928 1.396852 0.000000 4 C 2.717032 2.372068 1.365957 0.000000 5 C 2.883769 3.132720 2.846791 2.317017 0.000000 6 C 3.772260 3.492165 2.890312 2.699840 1.477060 7 O 3.633662 3.172962 2.971062 3.375114 2.300156 8 C 2.858499 2.807142 3.200861 3.650070 2.303957 9 C 2.183044 2.714168 3.064498 3.016095 1.371180 10 C 1.524122 2.531753 2.937367 2.538466 2.936013 11 C 2.543104 2.854086 2.477404 1.519264 2.855897 12 H 1.074641 2.113505 3.356400 3.788296 3.627190 13 H 2.118774 1.072349 2.140756 3.339254 3.905914 14 H 3.341170 2.138865 1.071490 2.122715 3.458703 15 H 3.772319 3.343174 2.112787 1.072733 2.696468 16 H 3.493686 3.926545 3.535790 2.622522 1.066131 17 O 4.834543 4.419010 3.528295 3.193212 2.442290 18 O 3.379471 3.317230 4.006835 4.676740 3.468561 19 H 2.394475 3.328405 3.922654 3.809140 2.193503 20 H 2.150004 3.321602 3.702307 3.126120 2.760278 21 H 2.132397 3.118599 3.665725 3.371287 4.019114 22 H 3.403805 3.853562 3.377892 2.162824 3.006810 23 H 3.086025 3.203262 2.807847 2.101643 3.891453 6 7 8 9 10 6 C 0.000000 7 O 1.399758 0.000000 8 C 2.285505 1.388468 0.000000 9 C 2.313051 2.308921 1.486671 0.000000 10 C 4.148901 4.491837 3.896961 2.731193 0.000000 11 C 3.810985 4.495470 4.375635 3.318341 1.548575 12 H 4.525779 4.166502 3.105409 2.593499 2.215401 13 H 4.026617 3.340355 2.922738 3.289846 3.489142 14 H 3.021517 2.939030 3.516946 3.753837 4.007651 15 H 2.725354 3.668965 4.260524 3.716710 3.493039 16 H 2.222123 3.296056 3.320314 2.181837 3.063605 17 O 1.192263 2.266527 3.406480 3.480553 5.064064 18 O 3.411090 2.261641 1.190740 2.437999 4.638969 19 H 3.311555 3.281380 2.213139 1.067116 2.769678 20 H 4.173104 4.618553 3.920743 2.528270 1.081936 21 H 5.216830 5.493455 4.822977 3.721899 1.084035 22 H 4.054479 4.984188 4.926847 3.712549 2.180019 23 H 4.702515 5.309110 5.226344 4.288386 2.161582 11 12 13 14 15 11 C 0.000000 12 H 3.515276 0.000000 13 H 3.921284 2.419631 0.000000 14 H 3.445577 4.212188 2.456059 0.000000 15 H 2.233213 4.837250 4.221414 2.442320 0.000000 16 H 2.793065 4.246202 4.809472 4.207928 2.800897 17 O 4.423219 5.658481 4.944993 3.413628 2.793592 18 O 5.331498 3.275870 3.065520 4.233363 5.352866 19 H 3.729948 2.440948 3.860005 4.707464 4.570408 20 H 2.166958 2.586417 4.229406 4.741015 3.945876 21 H 2.168151 2.502481 3.958625 4.720348 4.309171 22 H 1.081424 4.305916 4.925850 4.265898 2.477979 23 H 1.085140 3.998555 4.192627 3.681259 2.686098 16 17 18 19 20 16 H 0.000000 17 O 2.833411 0.000000 18 O 4.455763 4.463033 0.000000 19 H 2.662396 4.446828 2.805203 0.000000 20 H 2.664640 5.108196 4.685198 2.267252 0.000000 21 H 4.087779 6.115638 5.428257 3.601285 1.743459 22 H 2.546592 4.520605 5.963440 4.028215 2.328354 23 H 3.856023 5.226301 6.104434 4.683577 2.972128 21 22 23 21 H 0.000000 22 H 2.742205 0.000000 23 H 2.302485 1.745679 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 1.323149 -1.401297 0.072974 2 6 0 0.874671 -0.961761 1.297244 3 6 0 0.753014 0.411117 1.524399 4 6 0 1.189830 1.269213 0.555532 5 6 0 -0.308678 0.664124 -1.104863 6 6 0 -1.386047 1.203614 -0.250501 7 8 0 -1.971490 0.100042 0.380931 8 6 0 -1.505062 -1.077911 -0.187150 9 6 0 -0.386368 -0.704797 -1.092412 10 6 0 2.320680 -0.592540 -0.747873 11 6 0 2.410621 0.873660 -0.257714 12 1 0 1.279163 -2.452645 -0.145168 13 1 0 0.392761 -1.653716 1.959735 14 1 0 0.131901 0.761087 2.324294 15 1 0 0.945967 2.311741 0.622032 16 1 0 0.152094 1.268037 -1.852937 17 8 0 -1.765713 2.315791 -0.049482 18 8 0 -1.974454 -2.140651 0.073840 19 1 0 -0.089242 -1.383388 -1.860505 20 1 0 2.041087 -0.610368 -1.792907 21 1 0 3.293843 -1.063427 -0.668190 22 1 0 2.565717 1.546472 -1.090028 23 1 0 3.265108 0.974216 0.403548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2388059 0.8964642 0.6786880 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.8304030783 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.02D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006560 0.001116 0.000404 Ang= 0.76 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.606998012 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003407437 0.001035682 0.003661086 2 6 -0.000571189 0.003245008 -0.002270536 3 6 0.002444720 -0.001540398 -0.001549187 4 6 -0.003793283 -0.000996511 -0.000427361 5 6 0.004350246 0.000145142 0.000360633 6 6 -0.000078804 -0.001226612 0.001720656 7 8 0.000163168 0.001139474 -0.004052097 8 6 -0.000099845 0.002116711 0.002536114 9 6 0.004062139 -0.003931422 -0.000223322 10 6 0.002331300 -0.000507873 -0.000706109 11 6 0.000947245 -0.000548337 0.000471315 12 1 0.001067674 -0.000318704 -0.000046979 13 1 -0.000582282 0.000023525 0.000113635 14 1 -0.000407118 0.000071818 0.000342939 15 1 -0.000231727 -0.000268814 -0.000638852 16 1 -0.001527509 -0.000863165 0.001878477 17 8 -0.001151812 -0.000440041 -0.001451118 18 8 -0.000041905 0.002292028 0.000357314 19 1 -0.001479175 -0.001681601 -0.000280211 20 1 -0.002018877 0.003043096 -0.000777523 21 1 -0.000296866 -0.000343799 0.001102506 22 1 0.000652714 -0.000042571 0.000230815 23 1 -0.000331377 -0.000402637 -0.000352196 ------------------------------------------------------------------- Cartesian Forces: Max 0.004350246 RMS 0.001700869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002668020 RMS 0.000651817 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 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01269 0.00463 0.01262 0.01382 0.01467 Eigenvalues --- 0.01672 0.01878 0.02142 0.02249 0.02472 Eigenvalues --- 0.03139 0.03622 0.03794 0.03890 0.04127 Eigenvalues --- 0.04238 0.04768 0.04824 0.05401 0.05815 Eigenvalues --- 0.06032 0.06270 0.06914 0.06947 0.07585 Eigenvalues --- 0.07813 0.08042 0.08830 0.09406 0.09630 Eigenvalues --- 0.10302 0.11146 0.11744 0.13624 0.15177 Eigenvalues --- 0.15571 0.17201 0.19599 0.23991 0.24994 Eigenvalues --- 0.25170 0.25808 0.29116 0.30733 0.31973 Eigenvalues --- 0.33779 0.35106 0.35397 0.35553 0.35706 Eigenvalues --- 0.36376 0.36423 0.36424 0.36923 0.36987 Eigenvalues --- 0.36988 0.37317 0.38221 0.42354 0.42735 Eigenvalues --- 0.43734 1.11264 1.112871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D87 D93 D91 1 0.34206 0.32494 -0.25213 0.23369 -0.19389 D66 D72 D86 D65 R12 1 0.18792 0.17512 -0.17118 0.15332 0.15165 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05496 -0.05077 0.00055 -0.01269 2 R2 -0.22517 0.34206 0.00168 0.00463 3 R3 0.01815 -0.01686 -0.00024 0.01262 4 R4 0.00202 0.00082 -0.00024 0.01382 5 R5 -0.04253 0.06133 0.00130 0.01467 6 R6 -0.00056 0.00149 -0.00017 0.01672 7 R7 0.05515 -0.04455 0.00002 0.01878 8 R8 -0.00035 0.00059 -0.00013 0.02142 9 R9 -0.27386 0.32494 -0.00015 0.02249 10 R10 0.00547 -0.00851 -0.00148 0.02472 11 R11 0.00249 -0.00046 -0.00015 0.03139 12 R12 -0.00979 0.15165 0.00079 0.03622 13 R13 0.01049 0.00386 0.00043 0.03794 14 R14 0.08220 -0.04338 0.00007 0.03890 15 R15 0.01590 -0.00323 0.00009 0.04127 16 R16 -0.01292 -0.01625 0.00119 0.04238 17 R17 -0.00035 0.00052 0.00052 0.04768 18 R18 -0.00528 -0.01380 0.00070 0.04824 19 R19 0.01548 0.01426 -0.00204 0.05401 20 R20 0.00004 -0.00035 -0.00154 0.05815 21 R21 0.00559 0.00953 0.00119 0.06032 22 R22 0.22312 0.02379 0.00102 0.06270 23 R23 0.00054 -0.00431 0.00012 0.06914 24 R24 0.00007 -0.00727 -0.00035 0.06947 25 R25 -0.00081 -0.00291 0.00143 0.07585 26 R26 0.00073 0.00207 0.00099 0.07813 27 R27 -0.00168 0.00099 0.00041 0.08042 28 A1 0.03683 -0.04324 -0.00067 0.08830 29 A2 -0.03563 0.02891 0.00056 0.09406 30 A3 -0.01422 -0.00066 -0.00034 0.09630 31 A4 0.07875 -0.04314 0.00191 0.10302 32 A5 0.01395 -0.02874 0.00020 0.11146 33 A6 -0.00111 0.01728 -0.00040 0.11744 34 A7 -0.01214 0.01181 -0.00041 0.13624 35 A8 0.00420 -0.00887 -0.00012 0.15177 36 A9 0.01662 -0.01064 -0.00032 0.15571 37 A10 -0.01300 0.00273 -0.00123 0.17201 38 A11 0.01761 -0.01184 -0.00293 0.19599 39 A12 0.00194 -0.00087 -0.00114 0.23991 40 A13 0.04894 -0.03712 -0.00053 0.24994 41 A14 -0.02630 0.01952 0.00333 0.25170 42 A15 -0.01489 0.00480 -0.00119 0.25808 43 A16 0.04989 -0.05006 -0.00203 0.29116 44 A17 0.05277 -0.02636 -0.00159 0.30733 45 A18 0.02163 -0.03232 0.00085 0.31973 46 A19 -0.00873 0.01474 -0.00038 0.33779 47 A20 0.05923 -0.03082 -0.00019 0.35106 48 A21 0.01192 -0.00972 0.00024 0.35397 49 A22 -0.00075 -0.08585 -0.00013 0.35553 50 A23 0.00724 -0.00027 -0.00004 0.35706 51 A24 0.13129 -0.08105 0.00022 0.36376 52 A25 -0.00667 0.01081 0.00025 0.36423 53 A26 0.01583 0.01586 0.00000 0.36424 54 A27 -0.06572 0.03852 0.00236 0.36923 55 A28 0.01286 0.00167 -0.00016 0.36987 56 A29 -0.01116 -0.00413 0.00000 0.36988 57 A30 -0.00166 0.00272 -0.00089 0.37317 58 A31 0.00604 -0.01127 0.00038 0.38221 59 A32 0.02162 0.00741 -0.00156 0.42354 60 A33 -0.00816 -0.00019 0.00225 0.42735 61 A34 -0.01345 -0.00766 0.00175 0.43734 62 A35 0.00588 -0.03661 -0.00131 1.11264 63 A36 -0.01086 0.00692 0.00157 1.11287 64 A37 0.14216 -0.08081 0.000001000.00000 65 A38 -0.02910 -0.01145 0.000001000.00000 66 A39 -0.07230 0.03887 0.000001000.00000 67 A40 0.04477 -0.05892 0.000001000.00000 68 A41 0.03301 0.02959 0.000001000.00000 69 A42 -0.02277 -0.01680 0.000001000.00000 70 A43 0.03636 0.01222 0.000001000.00000 71 A44 -0.00054 0.00333 0.000001000.00000 72 A45 -0.00163 0.01946 0.000001000.00000 73 A46 -0.00221 -0.01380 0.000001000.00000 74 A47 0.00159 0.00045 0.000001000.00000 75 A48 -0.00093 0.00043 0.000001000.00000 76 A49 0.00386 -0.01063 0.000001000.00000 77 A50 -0.00557 0.00675 0.000001000.00000 78 A51 -0.00509 -0.00472 0.000001000.00000 79 A52 0.00517 -0.00284 0.000001000.00000 80 A53 -0.00005 -0.00181 0.000001000.00000 81 A54 0.00463 0.00932 0.000001000.00000 82 A55 0.00166 -0.00690 0.000001000.00000 83 A56 -0.13127 0.09261 0.000001000.00000 84 A57 -0.10566 0.08225 0.000001000.00000 85 D1 0.01639 -0.04262 0.000001000.00000 86 D2 0.05451 -0.07577 0.000001000.00000 87 D3 0.12630 -0.11557 0.000001000.00000 88 D4 0.16441 -0.14871 0.000001000.00000 89 D5 -0.01815 0.01713 0.000001000.00000 90 D6 0.01997 -0.01602 0.000001000.00000 91 D7 -0.04148 0.05824 0.000001000.00000 92 D8 -0.00745 0.07966 0.000001000.00000 93 D9 -0.06803 0.06476 0.000001000.00000 94 D10 -0.02427 0.04252 0.000001000.00000 95 D11 0.00976 0.06394 0.000001000.00000 96 D12 -0.05082 0.04903 0.000001000.00000 97 D13 -0.04288 0.03879 0.000001000.00000 98 D14 -0.00885 0.06021 0.000001000.00000 99 D15 -0.06943 0.04531 0.000001000.00000 100 D16 -0.17978 0.15039 0.000001000.00000 101 D17 -0.18030 0.13398 0.000001000.00000 102 D18 -0.18274 0.14384 0.000001000.00000 103 D19 -0.09216 0.07662 0.000001000.00000 104 D20 -0.09269 0.06020 0.000001000.00000 105 D21 -0.09513 0.07006 0.000001000.00000 106 D22 -0.03653 0.02519 0.000001000.00000 107 D23 -0.03705 0.00878 0.000001000.00000 108 D24 -0.03950 0.01864 0.000001000.00000 109 D25 0.02900 -0.00635 0.000001000.00000 110 D26 0.05880 -0.05151 0.000001000.00000 111 D27 -0.00724 0.02660 0.000001000.00000 112 D28 0.02255 -0.01856 0.000001000.00000 113 D29 -0.03171 0.03097 0.000001000.00000 114 D30 -0.11452 0.07807 0.000001000.00000 115 D31 0.02012 -0.02914 0.000001000.00000 116 D32 -0.02407 0.02045 0.000001000.00000 117 D33 -0.06408 0.07823 0.000001000.00000 118 D34 -0.14689 0.12533 0.000001000.00000 119 D35 -0.01225 0.01813 0.000001000.00000 120 D36 -0.05644 0.06771 0.000001000.00000 121 D37 -0.03553 0.01843 0.000001000.00000 122 D38 -0.02877 0.03357 0.000001000.00000 123 D39 -0.01962 0.02868 0.000001000.00000 124 D40 -0.04437 0.02739 0.000001000.00000 125 D41 -0.03762 0.04253 0.000001000.00000 126 D42 -0.02846 0.03763 0.000001000.00000 127 D43 -0.03856 0.03161 0.000001000.00000 128 D44 -0.03180 0.04675 0.000001000.00000 129 D45 -0.02264 0.04185 0.000001000.00000 130 D46 0.04560 -0.02716 0.000001000.00000 131 D47 0.03755 -0.02803 0.000001000.00000 132 D48 0.03989 -0.04045 0.000001000.00000 133 D49 -0.03558 0.02683 0.000001000.00000 134 D50 -0.04364 0.02596 0.000001000.00000 135 D51 -0.04129 0.01355 0.000001000.00000 136 D52 -0.08819 0.07589 0.000001000.00000 137 D53 -0.09625 0.07502 0.000001000.00000 138 D54 -0.09390 0.06261 0.000001000.00000 139 D55 -0.03911 0.04374 0.000001000.00000 140 D56 -0.04716 0.04287 0.000001000.00000 141 D57 -0.04482 0.03046 0.000001000.00000 142 D58 -0.01970 0.03004 0.000001000.00000 143 D59 -0.00926 0.02866 0.000001000.00000 144 D60 -0.02877 0.05003 0.000001000.00000 145 D61 -0.02897 0.00747 0.000001000.00000 146 D62 -0.02352 0.04207 0.000001000.00000 147 D63 -0.02200 -0.02126 0.000001000.00000 148 D64 -0.01654 0.01334 0.000001000.00000 149 D65 -0.18162 0.15332 0.000001000.00000 150 D66 -0.17617 0.18792 0.000001000.00000 151 D67 0.03187 -0.03815 0.000001000.00000 152 D68 0.01051 -0.05019 0.000001000.00000 153 D69 -0.13182 0.08379 0.000001000.00000 154 D70 0.03229 0.05318 0.000001000.00000 155 D71 0.01094 0.04114 0.000001000.00000 156 D72 -0.13139 0.17512 0.000001000.00000 157 D73 0.02585 0.09976 0.000001000.00000 158 D74 0.18065 -0.12744 0.000001000.00000 159 D75 0.15930 -0.13949 0.000001000.00000 160 D76 0.01697 -0.00551 0.000001000.00000 161 D77 0.17422 -0.08086 0.000001000.00000 162 D78 0.07905 -0.14770 0.000001000.00000 163 D79 -0.09354 0.05309 0.000001000.00000 164 D80 0.02413 -0.00706 0.000001000.00000 165 D81 0.01944 -0.03721 0.000001000.00000 166 D82 -0.01733 0.03252 0.000001000.00000 167 D83 -0.01694 -0.01967 0.000001000.00000 168 D84 -0.00259 -0.08740 0.000001000.00000 169 D85 0.00468 -0.04644 0.000001000.00000 170 D86 0.16446 -0.17118 0.000001000.00000 171 D87 0.02265 -0.25213 0.000001000.00000 172 D88 -0.00308 -0.02916 0.000001000.00000 173 D89 0.00419 0.01179 0.000001000.00000 174 D90 0.16397 -0.11294 0.000001000.00000 175 D91 0.02216 -0.19389 0.000001000.00000 176 D92 -0.06534 0.04946 0.000001000.00000 177 D93 -0.07146 0.23369 0.000001000.00000 178 D94 -0.22100 0.14069 0.000001000.00000 179 D95 0.09178 -0.07856 0.000001000.00000 180 D96 0.10257 -0.07603 0.000001000.00000 181 D97 0.09774 -0.07221 0.000001000.00000 182 D98 0.09046 -0.05129 0.000001000.00000 183 D99 0.10124 -0.04876 0.000001000.00000 184 D100 0.09641 -0.04494 0.000001000.00000 185 D101 0.09553 -0.06367 0.000001000.00000 186 D102 0.10631 -0.06114 0.000001000.00000 187 D103 0.10148 -0.05732 0.000001000.00000 188 D104 0.00761 0.00239 0.000001000.00000 189 D105 0.00831 -0.01505 0.000001000.00000 190 D106 0.00630 -0.00966 0.000001000.00000 RFO step: Lambda0=2.388651805D-05 Lambda=-1.18530527D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02137349 RMS(Int)= 0.00051661 Iteration 2 RMS(Cart)= 0.00041520 RMS(Int)= 0.00024567 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00024567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60012 -0.00259 0.00000 -0.00951 -0.00958 2.59054 R2 4.12536 0.00247 0.00000 0.03664 0.03660 4.16196 R3 2.88017 -0.00012 0.00000 -0.00283 -0.00293 2.87724 R4 2.03078 -0.00019 0.00000 -0.00040 -0.00040 2.03037 R5 2.63967 0.00247 0.00000 0.00640 0.00637 2.64603 R6 2.02645 -0.00005 0.00000 -0.00029 -0.00029 2.02616 R7 2.58128 -0.00010 0.00000 0.00063 0.00067 2.58195 R8 2.02482 0.00011 0.00000 0.00053 0.00053 2.02536 R9 4.37853 0.00130 0.00000 0.03401 0.03392 4.41245 R10 2.87099 -0.00146 0.00000 -0.00496 -0.00462 2.86637 R11 2.02717 0.00024 0.00000 0.00094 0.00094 2.02812 R12 4.95585 -0.00058 0.00000 -0.00525 -0.00536 4.95048 R13 2.79124 -0.00155 0.00000 -0.00559 -0.00557 2.78567 R14 2.59116 0.00080 0.00000 0.00424 0.00366 2.59482 R15 2.01470 -0.00042 0.00000 0.00079 0.00086 2.01556 R16 2.64516 0.00043 0.00000 0.00438 0.00469 2.64985 R17 2.25305 0.00000 0.00000 -0.00004 -0.00004 2.25301 R18 2.62382 -0.00016 0.00000 0.00118 0.00142 2.62524 R19 2.80940 0.00058 0.00000 0.00034 0.00011 2.80951 R20 2.25017 0.00204 0.00000 0.00262 0.00262 2.25279 R21 2.01656 -0.00100 0.00000 -0.00304 -0.00304 2.01351 R22 4.77774 0.00115 0.00000 0.07206 0.07183 4.84957 R23 2.92638 0.00074 0.00000 0.00464 0.00497 2.93135 R24 2.04456 -0.00048 0.00000 -0.00101 -0.00038 2.04418 R25 2.04853 -0.00002 0.00000 -0.00004 -0.00004 2.04848 R26 2.04359 -0.00014 0.00000 -0.00063 -0.00063 2.04297 R27 2.05062 0.00024 0.00000 0.00035 0.00035 2.05097 A1 1.68890 0.00015 0.00000 0.01039 0.01041 1.69931 A2 2.12120 -0.00017 0.00000 -0.00156 -0.00136 2.11984 A3 2.07122 0.00015 0.00000 -0.00196 -0.00192 2.06931 A4 1.62655 -0.00035 0.00000 0.00487 0.00464 1.63118 A5 1.74337 -0.00004 0.00000 -0.01539 -0.01520 1.72817 A6 2.02261 0.00010 0.00000 0.00335 0.00311 2.02572 A7 2.07950 -0.00010 0.00000 -0.00375 -0.00393 2.07558 A8 2.08294 0.00010 0.00000 0.00067 0.00067 2.08361 A9 2.08816 0.00004 0.00000 -0.00199 -0.00200 2.08616 A10 2.06488 0.00029 0.00000 0.00490 0.00489 2.06977 A11 2.08621 -0.00031 0.00000 -0.00488 -0.00487 2.08134 A12 2.10563 0.00014 0.00000 -0.00128 -0.00129 2.10434 A13 1.70865 -0.00048 0.00000 -0.00484 -0.00470 1.70394 A14 2.06358 -0.00032 0.00000 0.00672 0.00663 2.07021 A15 2.08730 0.00053 0.00000 0.00149 0.00138 2.08869 A16 2.12302 -0.00049 0.00000 -0.00231 -0.00236 2.12066 A17 1.63895 0.00031 0.00000 -0.00549 -0.00571 1.63324 A18 1.72258 -0.00010 0.00000 -0.00396 -0.00394 1.71864 A19 2.05882 -0.00010 0.00000 -0.00240 -0.00229 2.05652 A20 1.39616 0.00038 0.00000 -0.00012 -0.00018 1.39598 A21 1.53820 -0.00020 0.00000 -0.01216 -0.01210 1.52610 A22 1.53264 0.00034 0.00000 -0.00529 -0.00504 1.52759 A23 1.86592 0.00016 0.00000 0.00201 0.00176 1.86768 A24 1.64625 -0.00088 0.00000 -0.02069 -0.02060 1.62565 A25 1.89448 0.00049 0.00000 0.00199 0.00176 1.89624 A26 2.11088 -0.00048 0.00000 -0.00571 -0.00581 2.10507 A27 2.20978 0.00016 0.00000 0.01301 0.01300 2.22278 A28 1.85254 -0.00109 0.00000 -0.00784 -0.00796 1.84458 A29 2.30569 -0.00158 0.00000 -0.00645 -0.00640 2.29928 A30 2.12492 0.00267 0.00000 0.01435 0.01440 2.13932 A31 1.92176 0.00207 0.00000 0.01196 0.01203 1.93379 A32 1.86397 -0.00192 0.00000 -0.01311 -0.01361 1.85036 A33 2.13540 0.00217 0.00000 0.01418 0.01443 2.14983 A34 2.28377 -0.00024 0.00000 -0.00109 -0.00085 2.28293 A35 1.85355 -0.00011 0.00000 -0.00206 -0.00196 1.85159 A36 1.75598 -0.00034 0.00000 -0.00939 -0.00920 1.74678 A37 1.53411 -0.00012 0.00000 -0.00741 -0.00766 1.52644 A38 1.87415 0.00058 0.00000 0.00586 0.00640 1.88055 A39 2.23008 -0.00049 0.00000 0.00662 0.00661 2.23669 A40 1.47645 0.00008 0.00000 0.02535 0.02541 1.50187 A41 2.08084 0.00016 0.00000 -0.00404 -0.00480 2.07604 A42 2.69186 -0.00075 0.00000 -0.02461 -0.02505 2.66680 A43 1.11184 -0.00039 0.00000 -0.01971 -0.01998 1.09187 A44 1.94976 0.00050 0.00000 0.00577 0.00533 1.95509 A45 1.92018 0.00029 0.00000 0.00370 0.00349 1.92367 A46 1.89385 -0.00051 0.00000 -0.00814 -0.00801 1.88584 A47 1.91382 -0.00022 0.00000 0.00121 0.00172 1.91554 A48 1.91333 -0.00016 0.00000 -0.00187 -0.00172 1.91161 A49 1.87112 0.00008 0.00000 -0.00106 -0.00125 1.86987 A50 1.94902 0.00006 0.00000 0.00344 0.00301 1.95203 A51 1.94469 -0.00023 0.00000 -0.00727 -0.00713 1.93756 A52 1.85711 -0.00003 0.00000 -0.00020 -0.00012 1.85699 A53 1.93240 0.00026 0.00000 -0.00022 -0.00008 1.93232 A54 1.90324 -0.00009 0.00000 0.00663 0.00673 1.90997 A55 1.87383 0.00002 0.00000 -0.00224 -0.00232 1.87151 A56 1.07796 0.00089 0.00000 0.01935 0.01933 1.09729 A57 1.55191 0.00016 0.00000 -0.01367 -0.01396 1.53795 D1 -1.15243 0.00016 0.00000 0.00172 0.00184 -1.15058 D2 1.71689 0.00036 0.00000 -0.01929 -0.01913 1.69776 D3 0.55747 -0.00020 0.00000 0.01381 0.01371 0.57118 D4 -2.85640 0.00000 0.00000 -0.00720 -0.00726 -2.86366 D5 -2.98830 0.00007 0.00000 0.01406 0.01396 -2.97434 D6 -0.11898 0.00027 0.00000 -0.00694 -0.00702 -0.12600 D7 1.22274 -0.00013 0.00000 -0.01841 -0.01830 1.20443 D8 -0.72805 -0.00059 0.00000 -0.02049 -0.02110 -0.74915 D9 -2.81113 -0.00071 0.00000 -0.01434 -0.01427 -2.82540 D10 -0.91155 0.00008 0.00000 -0.01913 -0.01930 -0.93085 D11 -2.86234 -0.00039 0.00000 -0.02122 -0.02210 -2.88444 D12 1.33777 -0.00050 0.00000 -0.01506 -0.01527 1.32250 D13 -2.95315 0.00006 0.00000 -0.02133 -0.02121 -2.97436 D14 1.37925 -0.00041 0.00000 -0.02342 -0.02401 1.35524 D15 -0.70383 -0.00052 0.00000 -0.01727 -0.01718 -0.72101 D16 -0.29053 -0.00006 0.00000 -0.03690 -0.03689 -0.32742 D17 -2.42038 -0.00032 0.00000 -0.04494 -0.04521 -2.46559 D18 1.82075 -0.00029 0.00000 -0.04102 -0.04102 1.77973 D19 1.45384 -0.00013 0.00000 -0.02177 -0.02185 1.43199 D20 -0.67601 -0.00039 0.00000 -0.02981 -0.03017 -0.70618 D21 -2.71806 -0.00035 0.00000 -0.02589 -0.02598 -2.74403 D22 -3.03852 -0.00034 0.00000 -0.03603 -0.03606 -3.07458 D23 1.11481 -0.00060 0.00000 -0.04407 -0.04438 1.07043 D24 -0.92724 -0.00056 0.00000 -0.04015 -0.04019 -0.96743 D25 -0.09239 -0.00025 0.00000 -0.00321 -0.00314 -0.09552 D26 2.80576 0.00027 0.00000 -0.00905 -0.00898 2.79677 D27 -2.96088 -0.00046 0.00000 0.01744 0.01745 -2.94343 D28 -0.06274 0.00006 0.00000 0.01160 0.01160 -0.05113 D29 1.11732 0.00040 0.00000 0.00677 0.00667 1.12399 D30 -0.60660 0.00038 0.00000 0.01435 0.01450 -0.59210 D31 2.94528 0.00014 0.00000 -0.00051 -0.00053 2.94475 D32 1.06357 0.00037 0.00000 0.01733 0.01729 1.08087 D33 -1.77801 -0.00006 0.00000 0.01318 0.01310 -1.76491 D34 2.78125 -0.00008 0.00000 0.02076 0.02093 2.80218 D35 0.04994 -0.00032 0.00000 0.00590 0.00590 0.05584 D36 -1.83176 -0.00009 0.00000 0.02374 0.02372 -1.80804 D37 1.14500 0.00057 0.00000 -0.01639 -0.01661 1.12838 D38 -0.75266 -0.00006 0.00000 -0.01697 -0.01701 -0.76967 D39 -3.02853 0.00010 0.00000 -0.02247 -0.02252 -3.05105 D40 -3.05737 0.00022 0.00000 -0.01137 -0.01167 -3.06904 D41 1.32815 -0.00041 0.00000 -0.01194 -0.01206 1.31609 D42 -0.94771 -0.00024 0.00000 -0.01745 -0.01758 -0.96529 D43 -0.97921 0.00017 0.00000 -0.01564 -0.01583 -0.99504 D44 -2.87687 -0.00046 0.00000 -0.01622 -0.01622 -2.89309 D45 1.13045 -0.00030 0.00000 -0.02173 -0.02174 1.10871 D46 0.81165 -0.00062 0.00000 -0.03918 -0.03923 0.77242 D47 2.98269 -0.00040 0.00000 -0.04236 -0.04244 2.94025 D48 -1.26329 -0.00052 0.00000 -0.04899 -0.04901 -1.31230 D49 -0.95335 -0.00019 0.00000 -0.03172 -0.03174 -0.98509 D50 1.21769 0.00003 0.00000 -0.03490 -0.03494 1.18274 D51 -3.02829 -0.00009 0.00000 -0.04153 -0.04152 -3.06981 D52 -2.73348 -0.00022 0.00000 -0.02368 -0.02366 -2.75714 D53 -0.56245 -0.00001 0.00000 -0.02686 -0.02686 -0.58931 D54 1.47476 -0.00013 0.00000 -0.03349 -0.03343 1.44133 D55 -1.29419 -0.00021 0.00000 -0.03724 -0.03721 -1.33140 D56 0.87685 0.00000 0.00000 -0.04042 -0.04041 0.83643 D57 2.91405 -0.00012 0.00000 -0.04705 -0.04698 2.86707 D58 0.13165 0.00009 0.00000 -0.02631 -0.02634 0.10531 D59 2.17543 -0.00012 0.00000 -0.01872 -0.01891 2.15652 D60 -2.03388 -0.00023 0.00000 -0.01850 -0.01854 -2.05242 D61 -1.74221 -0.00068 0.00000 -0.01242 -0.01238 -1.75460 D62 1.39056 -0.00043 0.00000 -0.00547 -0.00531 1.38524 D63 0.12721 -0.00036 0.00000 -0.01197 -0.01212 0.11508 D64 -3.02321 -0.00011 0.00000 -0.00502 -0.00505 -3.02827 D65 2.90507 0.00015 0.00000 0.01487 0.01453 2.91960 D66 -0.24535 0.00039 0.00000 0.02182 0.02160 -0.22374 D67 -0.26445 0.00058 0.00000 0.02439 0.02430 -0.24014 D68 1.60252 0.00039 0.00000 0.01533 0.01571 1.61822 D69 -2.01301 0.00104 0.00000 0.03315 0.03337 -1.97964 D70 -1.89520 -0.00001 0.00000 0.02887 0.02867 -1.86653 D71 -0.02824 -0.00020 0.00000 0.01982 0.02007 -0.00817 D72 2.63942 0.00045 0.00000 0.03763 0.03774 2.67716 D73 -2.76266 0.00034 0.00000 0.03092 0.03077 -2.73189 D74 1.63632 -0.00039 0.00000 0.00528 0.00496 1.64128 D75 -2.77990 -0.00058 0.00000 -0.00378 -0.00364 -2.78354 D76 -0.11224 0.00007 0.00000 0.01404 0.01402 -0.09822 D77 0.76886 -0.00004 0.00000 0.00733 0.00706 0.77592 D78 1.57151 -0.00016 0.00000 -0.01902 -0.01849 1.55302 D79 -2.00374 0.00047 0.00000 0.00946 0.00994 -1.99380 D80 -0.18187 0.00051 0.00000 -0.00345 -0.00337 -0.18524 D81 2.96742 0.00033 0.00000 -0.00940 -0.00952 2.95790 D82 0.16590 -0.00072 0.00000 0.01484 0.01476 0.18066 D83 -2.98372 -0.00019 0.00000 0.01203 0.01182 -2.97190 D84 1.85309 0.00058 0.00000 -0.02535 -0.02502 1.82807 D85 -0.08177 0.00065 0.00000 -0.02115 -0.02114 -0.10291 D86 -2.79723 0.00028 0.00000 -0.04027 -0.04018 -2.83741 D87 1.92398 0.00128 0.00000 0.02798 0.02695 1.95092 D88 -1.27953 -0.00003 0.00000 -0.02229 -0.02186 -1.30139 D89 3.06879 0.00004 0.00000 -0.01809 -0.01798 3.05082 D90 0.35333 -0.00033 0.00000 -0.03721 -0.03702 0.31632 D91 -1.20865 0.00067 0.00000 0.03104 0.03011 -1.17854 D92 1.54658 -0.00023 0.00000 -0.03288 -0.03320 1.51338 D93 -0.54113 -0.00108 0.00000 -0.08048 -0.07968 -0.62081 D94 -2.34299 -0.00068 0.00000 -0.03203 -0.03244 -2.37542 D95 -0.34448 -0.00009 0.00000 0.04357 0.04362 -0.30086 D96 -2.52238 -0.00003 0.00000 0.05069 0.05076 -2.47162 D97 1.70284 -0.00015 0.00000 0.04951 0.04952 1.75236 D98 1.78902 0.00046 0.00000 0.05299 0.05290 1.84192 D99 -0.38888 0.00052 0.00000 0.06011 0.06005 -0.32883 D100 -2.44684 0.00040 0.00000 0.05893 0.05881 -2.38803 D101 -2.44441 0.00033 0.00000 0.05131 0.05139 -2.39302 D102 1.66088 0.00039 0.00000 0.05843 0.05853 1.71941 D103 -0.39709 0.00027 0.00000 0.05725 0.05729 -0.33979 D104 0.56985 0.00055 0.00000 0.01983 0.01996 0.58981 D105 -1.58118 -0.00012 0.00000 0.00931 0.00973 -1.57145 D106 2.62602 0.00015 0.00000 0.01150 0.01157 2.63759 Item Value Threshold Converged? Maximum Force 0.002668 0.000450 NO RMS Force 0.000652 0.000300 NO Maximum Displacement 0.097859 0.001800 NO RMS Displacement 0.021424 0.001200 NO Predicted change in Energy=-6.357212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762574 1.566850 -0.214077 2 6 0 -2.687306 0.923646 0.994171 3 6 0 -2.665273 -0.476234 1.015883 4 6 0 -2.833764 -1.151092 -0.160120 5 6 0 -0.893563 -0.407172 -1.225141 6 6 0 -0.127086 -1.122260 -0.188722 7 8 0 0.277167 -0.141454 0.728274 8 6 0 0.034327 1.131599 0.227987 9 6 0 -0.798017 0.942156 -0.989256 10 6 0 -3.520750 0.964478 -1.389041 11 6 0 -3.752155 -0.559142 -1.212207 12 1 0 -2.622434 2.631812 -0.238715 13 1 0 -2.377730 1.470555 1.862883 14 1 0 -2.293892 -0.980756 1.885499 15 1 0 -2.641123 -2.206158 -0.199544 16 1 0 -1.143510 -0.887399 -2.144118 17 8 0 0.147819 -2.275042 -0.058475 18 8 0 0.442300 2.124824 0.745891 19 1 0 -0.874229 1.740107 -1.691229 20 1 0 -2.987438 1.148558 -2.311993 21 1 0 -4.476761 1.469595 -1.466376 22 1 0 -3.643185 -1.074568 -2.156252 23 1 0 -4.766178 -0.732633 -0.866390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370854 0.000000 3 C 2.386725 1.400221 0.000000 4 C 2.719409 2.378734 1.366311 0.000000 5 C 2.900381 3.148640 2.857606 2.334966 0.000000 6 C 3.765335 3.484206 2.882848 2.706983 1.474111 7 O 3.611973 3.161209 2.975357 3.389175 2.292825 8 C 2.864877 2.835061 3.239406 3.686089 2.310926 9 C 2.202415 2.739296 3.085297 3.035362 1.373119 10 C 1.522572 2.525074 2.931066 2.541227 2.968231 11 C 2.548603 2.863681 2.480438 1.516818 2.862658 12 H 1.074426 2.107617 3.351985 3.789618 3.632830 13 H 2.114507 1.072198 2.142446 3.342685 3.906981 14 H 3.334392 2.139155 1.071773 2.122505 3.459191 15 H 3.774989 3.350038 2.114352 1.073233 2.709643 16 H 3.517067 3.938534 3.531349 2.619683 1.066588 17 O 4.822316 4.402000 3.507627 3.188014 2.436088 18 O 3.391768 3.361385 4.061454 4.720708 3.475702 19 H 2.403714 3.341442 3.930453 3.813542 2.197366 20 H 2.150996 3.327369 3.717323 3.153183 2.825925 21 H 2.125123 3.091036 3.637217 3.357640 4.052129 22 H 3.394791 3.851198 3.372944 2.155357 2.978725 23 H 3.118904 3.244480 2.832400 2.099560 3.902791 6 7 8 9 10 6 C 0.000000 7 O 1.402242 0.000000 8 C 2.297734 1.389217 0.000000 9 C 2.313615 2.297855 1.486730 0.000000 10 C 4.160793 4.486678 3.909128 2.752018 0.000000 11 C 3.808642 4.491700 4.389785 3.321225 1.551205 12 H 4.508028 4.127197 3.086556 2.597450 2.215903 13 H 3.999646 3.306718 2.933563 3.302938 3.483909 14 H 3.002909 2.941759 3.553871 3.768215 4.001465 15 H 2.737761 3.693273 4.299004 3.732635 3.498796 16 H 2.216269 3.290196 3.330246 2.190968 3.106583 17 O 1.192243 2.277697 3.420548 3.480132 5.071814 18 O 3.426552 2.272355 1.192125 2.438817 4.648667 19 H 3.317965 3.274138 2.208879 1.065505 2.774345 20 H 4.224512 4.643813 3.947511 2.566281 1.081733 21 H 5.222047 5.478302 4.830634 3.746864 1.084011 22 H 4.029442 4.955840 4.906716 3.677504 2.182042 23 H 4.704489 5.322384 5.264777 4.308865 2.168972 11 12 13 14 15 11 C 0.000000 12 H 3.522236 0.000000 13 H 3.932543 2.413528 0.000000 14 H 3.449648 4.203674 2.452848 0.000000 15 H 2.229919 4.838165 4.223884 2.443273 0.000000 16 H 2.789488 4.266454 4.810333 4.191647 2.786276 17 O 4.414206 5.637731 4.909125 3.378782 2.793357 18 O 5.350820 3.258693 3.102951 4.293027 5.399884 19 H 3.714629 2.441548 3.868448 4.712910 4.573843 20 H 2.170383 2.575219 4.231432 4.757512 3.979509 21 H 2.169200 2.509269 3.935721 4.690863 4.299487 22 H 1.081091 4.296060 4.922649 4.262058 2.472515 23 H 1.085325 4.038453 4.243542 3.707648 2.670547 16 17 18 19 20 16 H 0.000000 17 O 2.818331 0.000000 18 O 4.465471 4.482471 0.000000 19 H 2.679815 4.453301 2.796572 0.000000 20 H 2.751977 5.160350 4.697536 2.280554 0.000000 21 H 4.138274 6.114837 5.433287 3.619664 1.742473 22 H 2.506702 4.495945 5.945564 3.975645 2.323047 23 H 3.844511 5.213360 6.155709 4.684236 2.965226 21 22 23 21 H 0.000000 22 H 2.764695 0.000000 23 H 2.300772 1.744069 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 1.295878 -1.416828 0.103816 2 6 0 0.867771 -0.946793 1.318325 3 6 0 0.777225 0.436532 1.515381 4 6 0 1.226493 1.268260 0.528876 5 6 0 -0.317851 0.662621 -1.114374 6 6 0 -1.367526 1.221989 -0.243573 7 8 0 -1.959654 0.121027 0.391682 8 6 0 -1.533164 -1.069003 -0.184389 9 6 0 -0.412296 -0.707056 -1.091591 10 6 0 2.315263 -0.652318 -0.729613 11 6 0 2.420917 0.834226 -0.299196 12 1 0 1.216060 -2.469334 -0.096813 13 1 0 0.360065 -1.610600 1.990042 14 1 0 0.162152 0.813483 2.308029 15 1 0 1.004032 2.317125 0.576013 16 1 0 0.149116 1.266830 -1.859009 17 8 0 -1.719390 2.343608 -0.044562 18 8 0 -2.020445 -2.127327 0.067941 19 1 0 -0.113091 -1.400081 -1.843585 20 1 0 2.060160 -0.711783 -1.779152 21 1 0 3.278484 -1.134305 -0.607241 22 1 0 2.547886 1.473878 -1.161450 23 1 0 3.294788 0.966540 0.330703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2315157 0.8942747 0.6756246 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5100313550 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.01D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.005593 -0.001964 0.007787 Ang= 1.12 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.607808651 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006258087 0.003429655 0.004060172 2 6 0.002941867 0.002056066 -0.003051912 3 6 0.002087451 -0.004319320 -0.003663201 4 6 -0.004291597 0.000191643 0.004306601 5 6 0.004099603 0.006333430 -0.000366788 6 6 -0.000326920 0.003008849 0.000462918 7 8 0.004384154 -0.001034589 0.000986485 8 6 -0.003835076 -0.000535144 0.000249072 9 6 0.004853246 -0.008780155 -0.002821206 10 6 0.002283667 -0.000508911 -0.000744685 11 6 0.001435052 -0.000949369 0.000150279 12 1 0.000636987 -0.000019290 -0.000612279 13 1 -0.001157026 0.000020496 0.000568315 14 1 -0.000758363 -0.000183603 0.000210179 15 1 0.000026149 0.000170622 -0.000400395 16 1 -0.001838680 0.000725661 0.001758460 17 8 -0.000051617 0.001140876 0.001101720 18 8 -0.000335095 -0.002146176 0.000122329 19 1 -0.001992105 -0.001494618 -0.001672009 20 1 -0.001399142 0.002738533 -0.000618335 21 1 -0.000355249 -0.000360342 0.000721372 22 1 0.000128999 0.000098078 -0.000287843 23 1 -0.000278219 0.000417606 -0.000459249 ------------------------------------------------------------------- Cartesian Forces: Max 0.008780155 RMS 0.002470491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006426994 RMS 0.000940873 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 20 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 --- -0.01256 -0.00076 0.01262 0.01381 0.01443 Eigenvalues --- 0.01695 0.01881 0.02158 0.02250 0.02441 Eigenvalues --- 0.03152 0.03606 0.03783 0.03916 0.04106 Eigenvalues --- 0.04273 0.04757 0.04796 0.05348 0.05840 Eigenvalues --- 0.06033 0.06267 0.06906 0.06992 0.07581 Eigenvalues --- 0.07832 0.08055 0.08911 0.09415 0.09709 Eigenvalues --- 0.10252 0.11205 0.11724 0.13579 0.15094 Eigenvalues --- 0.15535 0.17244 0.19715 0.24029 0.24997 Eigenvalues --- 0.25214 0.25878 0.29158 0.30749 0.31954 Eigenvalues --- 0.33718 0.35190 0.35397 0.35553 0.35706 Eigenvalues --- 0.36402 0.36423 0.36427 0.36968 0.36988 Eigenvalues --- 0.36989 0.37315 0.38306 0.42369 0.42743 Eigenvalues --- 0.43785 1.11264 1.112881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D87 D86 D72 1 0.36502 0.35296 -0.22305 -0.22086 0.21568 D66 D65 D91 D78 D90 1 0.20595 0.16893 -0.16580 -0.16482 -0.16361 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05681 -0.05488 0.00284 -0.01256 2 R2 -0.23451 0.36502 -0.00273 -0.00076 3 R3 0.01809 -0.02019 -0.00017 0.01262 4 R4 0.00211 0.00111 0.00027 0.01381 5 R5 -0.04372 0.06499 0.00068 0.01443 6 R6 -0.00053 0.00143 -0.00010 0.01695 7 R7 0.05623 -0.04793 0.00004 0.01881 8 R8 -0.00042 0.00084 0.00013 0.02158 9 R9 -0.28355 0.35296 0.00027 0.02250 10 R10 0.00743 -0.01058 -0.00094 0.02441 11 R11 0.00240 -0.00025 -0.00041 0.03152 12 R12 -0.01480 0.15292 0.00055 0.03606 13 R13 0.01141 0.00526 0.00028 0.03783 14 R14 0.08049 -0.04668 -0.00017 0.03916 15 R15 0.01527 -0.00234 0.00020 0.04106 16 R16 -0.01234 -0.01480 0.00170 0.04273 17 R17 -0.00038 -0.00013 -0.00002 0.04757 18 R18 -0.00457 -0.01449 0.00092 0.04796 19 R19 0.01497 0.01321 -0.00207 0.05348 20 R20 -0.00033 -0.00021 -0.00188 0.05840 21 R21 0.00609 0.00868 0.00121 0.06033 22 R22 0.21095 0.12025 0.00101 0.06267 23 R23 0.00067 0.00025 0.00051 0.06906 24 R24 0.00081 -0.00708 -0.00118 0.06992 25 R25 -0.00083 -0.00265 0.00138 0.07581 26 R26 0.00084 0.00203 0.00210 0.07832 27 R27 -0.00174 0.00060 0.00064 0.08055 28 A1 0.03579 -0.03173 0.00037 0.08911 29 A2 -0.03664 0.02736 0.00010 0.09415 30 A3 -0.01368 -0.00073 -0.00069 0.09709 31 A4 0.07794 -0.03271 0.00265 0.10252 32 A5 0.01747 -0.04653 0.00039 0.11205 33 A6 -0.00125 0.01698 -0.00080 0.11724 34 A7 -0.01193 0.00869 -0.00071 0.13579 35 A8 0.00479 -0.00712 0.00025 0.15094 36 A9 0.01760 -0.01421 0.00010 0.15535 37 A10 -0.01359 0.00566 -0.00077 0.17244 38 A11 0.01858 -0.01525 0.00207 0.19715 39 A12 0.00214 -0.00403 0.00256 0.24029 40 A13 0.04912 -0.03939 0.00071 0.24997 41 A14 -0.02699 0.03076 -0.00237 0.25214 42 A15 -0.01456 0.00145 0.00326 0.25878 43 A16 0.05124 -0.05095 -0.00012 0.29158 44 A17 0.05398 -0.03562 0.00051 0.30749 45 A18 0.02315 -0.03617 -0.00145 0.31954 46 A19 -0.00762 0.01141 0.00184 0.33718 47 A20 0.05896 -0.03086 -0.00378 0.35190 48 A21 0.01376 -0.02433 0.00008 0.35397 49 A22 0.00377 -0.09446 0.00025 0.35553 50 A23 0.00653 0.00410 -0.00004 0.35706 51 A24 0.13229 -0.09393 -0.00127 0.36402 52 A25 -0.00708 0.00810 -0.00008 0.36423 53 A26 0.01922 0.01133 -0.00055 0.36427 54 A27 -0.06647 0.04732 -0.00231 0.36968 55 A28 0.01339 0.00273 0.00049 0.36988 56 A29 -0.01011 -0.00465 0.00071 0.36989 57 A30 -0.00328 0.00197 -0.00021 0.37315 58 A31 0.00521 -0.01542 -0.00168 0.38306 59 A32 0.02226 0.00634 -0.00626 0.42369 60 A33 -0.00942 0.00106 0.00099 0.42743 61 A34 -0.01283 -0.00800 -0.00390 0.43785 62 A35 0.00682 -0.03580 0.00034 1.11264 63 A36 -0.00850 -0.01688 -0.00209 1.11288 64 A37 0.14202 -0.08041 0.000001000.00000 65 A38 -0.02849 -0.01009 0.000001000.00000 66 A39 -0.07233 0.04687 0.000001000.00000 67 A40 0.04246 -0.01912 0.000001000.00000 68 A41 0.03401 0.02700 0.000001000.00000 69 A42 -0.01939 -0.05458 0.000001000.00000 70 A43 0.04020 -0.01221 0.000001000.00000 71 A44 -0.00305 0.01061 0.000001000.00000 72 A45 -0.00242 0.02168 0.000001000.00000 73 A46 -0.00041 -0.02175 0.000001000.00000 74 A47 0.00304 0.00054 0.000001000.00000 75 A48 -0.00031 -0.00067 0.000001000.00000 76 A49 0.00339 -0.01187 0.000001000.00000 77 A50 -0.00652 0.01082 0.000001000.00000 78 A51 -0.00424 -0.01157 0.000001000.00000 79 A52 0.00560 0.00085 0.000001000.00000 80 A53 0.00034 -0.00509 0.000001000.00000 81 A54 0.00356 0.01488 0.000001000.00000 82 A55 0.00196 -0.01001 0.000001000.00000 83 A56 -0.13376 0.10589 0.000001000.00000 84 A57 -0.10486 0.05719 0.000001000.00000 85 D1 0.01710 -0.04722 0.000001000.00000 86 D2 0.05956 -0.09736 0.000001000.00000 87 D3 0.12478 -0.10040 0.000001000.00000 88 D4 0.16723 -0.15054 0.000001000.00000 89 D5 -0.02093 0.02638 0.000001000.00000 90 D6 0.02153 -0.02376 0.000001000.00000 91 D7 -0.03970 0.02773 0.000001000.00000 92 D8 -0.00762 0.05616 0.000001000.00000 93 D9 -0.06718 0.04388 0.000001000.00000 94 D10 -0.02272 0.01095 0.000001000.00000 95 D11 0.00935 0.03938 0.000001000.00000 96 D12 -0.05021 0.02710 0.000001000.00000 97 D13 -0.04035 0.00735 0.000001000.00000 98 D14 -0.00828 0.03578 0.000001000.00000 99 D15 -0.06784 0.02350 0.000001000.00000 100 D16 -0.17611 0.09332 0.000001000.00000 101 D17 -0.17617 0.06977 0.000001000.00000 102 D18 -0.17866 0.08462 0.000001000.00000 103 D19 -0.09076 0.03982 0.000001000.00000 104 D20 -0.09081 0.01627 0.000001000.00000 105 D21 -0.09331 0.03112 0.000001000.00000 106 D22 -0.03138 -0.02652 0.000001000.00000 107 D23 -0.03143 -0.05007 0.000001000.00000 108 D24 -0.03393 -0.03522 0.000001000.00000 109 D25 0.02968 0.00338 0.000001000.00000 110 D26 0.06141 -0.05725 0.000001000.00000 111 D27 -0.01065 0.05237 0.000001000.00000 112 D28 0.02109 -0.00826 0.000001000.00000 113 D29 -0.03255 0.02890 0.000001000.00000 114 D30 -0.11736 0.08606 0.000001000.00000 115 D31 0.02132 -0.03807 0.000001000.00000 116 D32 -0.02620 0.03478 0.000001000.00000 117 D33 -0.06710 0.09198 0.000001000.00000 118 D34 -0.15191 0.14914 0.000001000.00000 119 D35 -0.01323 0.02501 0.000001000.00000 120 D36 -0.06075 0.09786 0.000001000.00000 121 D37 -0.03355 -0.01649 0.000001000.00000 122 D38 -0.02768 0.00392 0.000001000.00000 123 D39 -0.01651 -0.00708 0.000001000.00000 124 D40 -0.04360 0.00232 0.000001000.00000 125 D41 -0.03773 0.02274 0.000001000.00000 126 D42 -0.02656 0.01173 0.000001000.00000 127 D43 -0.03681 0.00116 0.000001000.00000 128 D44 -0.03094 0.02157 0.000001000.00000 129 D45 -0.01977 0.01057 0.000001000.00000 130 D46 0.05097 -0.07979 0.000001000.00000 131 D47 0.04345 -0.08709 0.000001000.00000 132 D48 0.04680 -0.10451 0.000001000.00000 133 D49 -0.03169 -0.01938 0.000001000.00000 134 D50 -0.03921 -0.02668 0.000001000.00000 135 D51 -0.03585 -0.04410 0.000001000.00000 136 D52 -0.08663 0.03968 0.000001000.00000 137 D53 -0.09415 0.03238 0.000001000.00000 138 D54 -0.09079 0.01495 0.000001000.00000 139 D55 -0.03576 -0.00871 0.000001000.00000 140 D56 -0.04328 -0.01601 0.000001000.00000 141 D57 -0.03992 -0.03343 0.000001000.00000 142 D58 -0.01660 -0.01099 0.000001000.00000 143 D59 -0.00693 0.00067 0.000001000.00000 144 D60 -0.02661 0.02246 0.000001000.00000 145 D61 -0.02920 0.00377 0.000001000.00000 146 D62 -0.02500 0.04079 0.000001000.00000 147 D63 -0.02143 -0.02351 0.000001000.00000 148 D64 -0.01723 0.01351 0.000001000.00000 149 D65 -0.18476 0.16893 0.000001000.00000 150 D66 -0.18056 0.20595 0.000001000.00000 151 D67 0.03025 -0.00271 0.000001000.00000 152 D68 0.01230 -0.04063 0.000001000.00000 153 D69 -0.13518 0.11545 0.000001000.00000 154 D70 0.02607 0.09752 0.000001000.00000 155 D71 0.00813 0.05959 0.000001000.00000 156 D72 -0.13935 0.21568 0.000001000.00000 157 D73 0.01992 0.14196 0.000001000.00000 158 D74 0.18099 -0.10180 0.000001000.00000 159 D75 0.16305 -0.13973 0.000001000.00000 160 D76 0.01557 0.01636 0.000001000.00000 161 D77 0.17484 -0.05736 0.000001000.00000 162 D78 0.08339 -0.16482 0.000001000.00000 163 D79 -0.09580 0.05642 0.000001000.00000 164 D80 0.02641 -0.02332 0.000001000.00000 165 D81 0.02270 -0.05609 0.000001000.00000 166 D82 -0.02067 0.05919 0.000001000.00000 167 D83 -0.02008 0.00733 0.000001000.00000 168 D84 0.00364 -0.12354 0.000001000.00000 169 D85 0.00849 -0.07431 0.000001000.00000 170 D86 0.17066 -0.22086 0.000001000.00000 171 D87 0.02418 -0.22305 0.000001000.00000 172 D88 0.00292 -0.06629 0.000001000.00000 173 D89 0.00778 -0.01706 0.000001000.00000 174 D90 0.16995 -0.16361 0.000001000.00000 175 D91 0.02347 -0.16580 0.000001000.00000 176 D92 -0.06197 -0.00004 0.000001000.00000 177 D93 -0.06520 0.13066 0.000001000.00000 178 D94 -0.21871 0.08533 0.000001000.00000 179 D95 0.08663 -0.00838 0.000001000.00000 180 D96 0.09667 0.00255 0.000001000.00000 181 D97 0.09187 0.00872 0.000001000.00000 182 D98 0.08360 0.02703 0.000001000.00000 183 D99 0.09364 0.03796 0.000001000.00000 184 D100 0.08884 0.04414 0.000001000.00000 185 D101 0.08931 0.01256 0.000001000.00000 186 D102 0.09935 0.02349 0.000001000.00000 187 D103 0.09455 0.02966 0.000001000.00000 188 D104 0.00359 0.02940 0.000001000.00000 189 D105 0.00701 0.00090 0.000001000.00000 190 D106 0.00374 0.00828 0.000001000.00000 RFO step: Lambda0=6.105324391D-04 Lambda=-3.53718308D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.977 Iteration 1 RMS(Cart)= 0.07008177 RMS(Int)= 0.00985210 Iteration 2 RMS(Cart)= 0.00809994 RMS(Int)= 0.00285643 Iteration 3 RMS(Cart)= 0.00020504 RMS(Int)= 0.00285344 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00285344 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00285344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59054 -0.00179 0.00000 0.00717 0.00755 2.59809 R2 4.16196 0.00324 0.00000 -0.02786 -0.03031 4.13165 R3 2.87724 -0.00059 0.00000 0.00079 0.00043 2.87767 R4 2.03037 0.00008 0.00000 0.00017 0.00017 2.03054 R5 2.64603 0.00256 0.00000 -0.00561 -0.00486 2.64118 R6 2.02616 0.00014 0.00000 0.00019 0.00019 2.02635 R7 2.58195 -0.00383 0.00000 -0.01196 -0.01162 2.57033 R8 2.02536 -0.00001 0.00000 0.00010 0.00010 2.02546 R9 4.41245 0.00201 0.00000 -0.04460 -0.04531 4.36714 R10 2.86637 -0.00002 0.00000 0.00315 0.00694 2.87331 R11 2.02812 -0.00015 0.00000 -0.00062 -0.00062 2.02749 R12 4.95048 -0.00015 0.00000 -0.08387 -0.08549 4.86499 R13 2.78567 0.00129 0.00000 0.00917 0.00955 2.79522 R14 2.59482 -0.00643 0.00000 -0.02653 -0.03168 2.56314 R15 2.01556 -0.00084 0.00000 -0.00170 -0.00147 2.01409 R16 2.64985 -0.00203 0.00000 -0.00244 -0.00043 2.64942 R17 2.25301 -0.00099 0.00000 -0.00336 -0.00336 2.24965 R18 2.62524 -0.00139 0.00000 -0.00198 -0.00037 2.62487 R19 2.80951 0.00044 0.00000 -0.00537 -0.00713 2.80238 R20 2.25279 -0.00185 0.00000 -0.00362 -0.00362 2.24917 R21 2.01351 0.00012 0.00000 -0.00598 -0.00598 2.00754 R22 4.84957 0.00079 0.00000 0.16616 0.16325 5.01282 R23 2.93135 0.00021 0.00000 0.01436 0.01718 2.94853 R24 2.04418 -0.00015 0.00000 0.00952 0.01955 2.06373 R25 2.04848 0.00009 0.00000 0.00255 0.00255 2.05103 R26 2.04297 0.00022 0.00000 0.00067 0.00067 2.04363 R27 2.05097 0.00005 0.00000 -0.00047 -0.00047 2.05050 A1 1.69931 -0.00079 0.00000 0.00815 0.00821 1.70752 A2 2.11984 0.00001 0.00000 -0.00980 -0.00747 2.11238 A3 2.06931 0.00056 0.00000 0.01022 0.01029 2.07960 A4 1.63118 -0.00065 0.00000 0.01940 0.01642 1.64760 A5 1.72817 0.00063 0.00000 -0.01145 -0.00922 1.71895 A6 2.02572 -0.00024 0.00000 -0.00713 -0.00935 2.01637 A7 2.07558 -0.00001 0.00000 0.00173 0.00028 2.07586 A8 2.08361 0.00040 0.00000 0.01286 0.01338 2.09700 A9 2.08616 -0.00022 0.00000 -0.00435 -0.00413 2.08203 A10 2.06977 0.00012 0.00000 0.00395 0.00266 2.07243 A11 2.08134 0.00003 0.00000 0.00238 0.00307 2.08441 A12 2.10434 -0.00008 0.00000 -0.00325 -0.00280 2.10154 A13 1.70394 -0.00058 0.00000 -0.00227 -0.00077 1.70317 A14 2.07021 0.00047 0.00000 0.02048 0.02024 2.09045 A15 2.08869 -0.00015 0.00000 -0.00681 -0.00691 2.08178 A16 2.12066 -0.00072 0.00000 0.00866 0.00908 2.12974 A17 1.63324 -0.00013 0.00000 -0.01100 -0.01429 1.61895 A18 1.71864 0.00020 0.00000 0.00491 0.00547 1.72411 A19 2.05652 -0.00012 0.00000 -0.01029 -0.00951 2.04702 A20 1.39598 -0.00010 0.00000 0.00470 0.00243 1.39841 A21 1.52610 0.00028 0.00000 -0.02389 -0.02354 1.50256 A22 1.52759 0.00040 0.00000 0.05149 0.05713 1.58472 A23 1.86768 0.00060 0.00000 0.00713 0.00339 1.87107 A24 1.62565 -0.00089 0.00000 -0.02361 -0.02416 1.60148 A25 1.89624 -0.00025 0.00000 -0.01463 -0.01685 1.87939 A26 2.10507 0.00055 0.00000 0.00241 0.00251 2.10757 A27 2.22278 -0.00026 0.00000 0.00225 0.00369 2.22648 A28 1.84458 0.00201 0.00000 0.02500 0.02466 1.86924 A29 2.29928 0.00029 0.00000 0.00254 0.00263 2.30191 A30 2.13932 -0.00230 0.00000 -0.02757 -0.02747 2.11186 A31 1.93379 -0.00349 0.00000 -0.03010 -0.02929 1.90450 A32 1.85036 0.00244 0.00000 0.01880 0.01469 1.86506 A33 2.14983 -0.00248 0.00000 -0.02209 -0.02043 2.12940 A34 2.28293 0.00005 0.00000 0.00380 0.00531 2.28823 A35 1.85159 0.00069 0.00000 0.02290 0.02383 1.87542 A36 1.74678 -0.00044 0.00000 -0.03624 -0.03285 1.71393 A37 1.52644 -0.00059 0.00000 0.02156 0.01858 1.54502 A38 1.88055 -0.00056 0.00000 0.00578 0.01155 1.89210 A39 2.23669 -0.00038 0.00000 -0.01207 -0.01232 2.22437 A40 1.50187 0.00110 0.00000 0.11589 0.11722 1.61909 A41 2.07604 0.00114 0.00000 -0.00013 -0.00647 2.06957 A42 2.66680 -0.00087 0.00000 -0.07238 -0.08072 2.58608 A43 1.09187 -0.00110 0.00000 -0.07512 -0.07434 1.01752 A44 1.95509 0.00008 0.00000 0.00475 -0.00137 1.95372 A45 1.92367 0.00030 0.00000 -0.00420 -0.00583 1.91785 A46 1.88584 -0.00030 0.00000 -0.01023 -0.00835 1.87749 A47 1.91554 -0.00019 0.00000 0.01428 0.02135 1.93689 A48 1.91161 0.00009 0.00000 -0.00585 -0.00508 1.90653 A49 1.86987 0.00001 0.00000 0.00060 -0.00150 1.86837 A50 1.95203 -0.00001 0.00000 0.01369 0.01042 1.96245 A51 1.93756 0.00035 0.00000 -0.00078 -0.00040 1.93716 A52 1.85699 0.00012 0.00000 0.00770 0.00932 1.86631 A53 1.93232 -0.00021 0.00000 -0.00734 -0.00577 1.92655 A54 1.90997 -0.00022 0.00000 -0.00709 -0.00681 1.90316 A55 1.87151 -0.00003 0.00000 -0.00661 -0.00722 1.86428 A56 1.09729 0.00104 0.00000 0.01587 0.01619 1.11348 A57 1.53795 0.00010 0.00000 -0.07055 -0.07423 1.46372 D1 -1.15058 0.00045 0.00000 -0.00405 -0.00201 -1.15259 D2 1.69776 0.00108 0.00000 0.03390 0.03617 1.73393 D3 0.57118 -0.00083 0.00000 0.02211 0.02105 0.59223 D4 -2.86366 -0.00020 0.00000 0.06006 0.05923 -2.80443 D5 -2.97434 0.00003 0.00000 0.00170 0.00101 -2.97333 D6 -0.12600 0.00066 0.00000 0.03965 0.03919 -0.08681 D7 1.20443 -0.00059 0.00000 -0.08761 -0.08674 1.11769 D8 -0.74915 -0.00003 0.00000 -0.08706 -0.09351 -0.84266 D9 -2.82540 -0.00107 0.00000 -0.08906 -0.08841 -2.91381 D10 -0.93085 -0.00035 0.00000 -0.08258 -0.08377 -1.01462 D11 -2.88444 0.00021 0.00000 -0.08203 -0.09054 -2.97498 D12 1.32250 -0.00083 0.00000 -0.08403 -0.08544 1.23706 D13 -2.97436 -0.00007 0.00000 -0.07763 -0.07617 -3.05054 D14 1.35524 0.00050 0.00000 -0.07709 -0.08294 1.27230 D15 -0.72101 -0.00054 0.00000 -0.07908 -0.07784 -0.79885 D16 -0.32742 0.00060 0.00000 -0.12174 -0.12015 -0.44757 D17 -2.46559 0.00057 0.00000 -0.14036 -0.14244 -2.60803 D18 1.77973 0.00056 0.00000 -0.13288 -0.13276 1.64697 D19 1.43199 -0.00075 0.00000 -0.10152 -0.10147 1.33053 D20 -0.70618 -0.00078 0.00000 -0.12014 -0.12375 -0.82993 D21 -2.74403 -0.00078 0.00000 -0.11265 -0.11407 -2.85811 D22 -3.07458 -0.00041 0.00000 -0.10563 -0.10508 3.10352 D23 1.07043 -0.00044 0.00000 -0.12425 -0.12737 0.94306 D24 -0.96743 -0.00044 0.00000 -0.11676 -0.11769 -1.08512 D25 -0.09552 0.00024 0.00000 0.04177 0.04229 -0.05323 D26 2.79677 0.00055 0.00000 0.05488 0.05520 2.85197 D27 -2.94343 -0.00049 0.00000 0.00082 0.00146 -2.94197 D28 -0.05113 -0.00019 0.00000 0.01393 0.01437 -0.03676 D29 1.12399 -0.00003 0.00000 -0.01214 -0.01352 1.11048 D30 -0.59210 0.00035 0.00000 -0.00251 -0.00073 -0.59283 D31 2.94475 -0.00019 0.00000 -0.00966 -0.00948 2.93527 D32 1.08087 0.00010 0.00000 0.02277 0.02217 1.10304 D33 -1.76491 -0.00035 0.00000 -0.02628 -0.02743 -1.79234 D34 2.80218 0.00003 0.00000 -0.01664 -0.01465 2.78753 D35 0.05584 -0.00051 0.00000 -0.02380 -0.02339 0.03245 D36 -1.80804 -0.00022 0.00000 0.00863 0.00825 -1.79979 D37 1.12838 -0.00079 0.00000 -0.08031 -0.07995 1.04843 D38 -0.76967 -0.00068 0.00000 -0.08128 -0.08085 -0.85051 D39 -3.05105 -0.00020 0.00000 -0.07550 -0.07530 -3.12635 D40 -3.06904 -0.00041 0.00000 -0.06184 -0.06210 -3.13114 D41 1.31609 -0.00031 0.00000 -0.06281 -0.06299 1.25310 D42 -0.96529 0.00017 0.00000 -0.05703 -0.05744 -1.02273 D43 -0.99504 -0.00053 0.00000 -0.07386 -0.07392 -1.06896 D44 -2.89309 -0.00043 0.00000 -0.07483 -0.07481 -2.96790 D45 1.10871 0.00005 0.00000 -0.06905 -0.06926 1.03945 D46 0.77242 -0.00051 0.00000 -0.10302 -0.10396 0.66846 D47 2.94025 -0.00053 0.00000 -0.10309 -0.10410 2.83615 D48 -1.31230 -0.00031 0.00000 -0.10694 -0.10756 -1.41986 D49 -0.98509 0.00015 0.00000 -0.09758 -0.09805 -1.08313 D50 1.18274 0.00013 0.00000 -0.09766 -0.09819 1.08456 D51 -3.06981 0.00035 0.00000 -0.10151 -0.10164 3.11173 D52 -2.75714 0.00001 0.00000 -0.09537 -0.09498 -2.85212 D53 -0.58931 -0.00001 0.00000 -0.09544 -0.09512 -0.68442 D54 1.44133 0.00021 0.00000 -0.09929 -0.09857 1.34275 D55 -1.33140 0.00031 0.00000 -0.11781 -0.11841 -1.44980 D56 0.83643 0.00029 0.00000 -0.11788 -0.11855 0.71789 D57 2.86707 0.00051 0.00000 -0.12173 -0.12200 2.74507 D58 0.10531 -0.00027 0.00000 -0.08730 -0.08748 0.01783 D59 2.15652 0.00014 0.00000 -0.05930 -0.06082 2.09570 D60 -2.05242 -0.00003 0.00000 -0.06515 -0.06555 -2.11796 D61 -1.75460 -0.00053 0.00000 -0.04064 -0.04137 -1.79597 D62 1.38524 -0.00055 0.00000 -0.06212 -0.06044 1.32481 D63 0.11508 0.00023 0.00000 -0.01646 -0.01988 0.09520 D64 -3.02827 0.00021 0.00000 -0.03794 -0.03895 -3.06721 D65 2.91960 0.00028 0.00000 -0.04356 -0.04719 2.87241 D66 -0.22374 0.00026 0.00000 -0.06504 -0.06626 -0.29000 D67 -0.24014 0.00040 0.00000 0.08908 0.08946 -0.15068 D68 1.61822 -0.00002 0.00000 0.06029 0.06724 1.68546 D69 -1.97964 0.00077 0.00000 0.04593 0.04988 -1.92975 D70 -1.86653 -0.00018 0.00000 0.03443 0.03080 -1.83574 D71 -0.00817 -0.00060 0.00000 0.00565 0.00857 0.00041 D72 2.67716 0.00019 0.00000 -0.00872 -0.00878 2.66838 D73 -2.73189 0.00004 0.00000 0.01491 0.01194 -2.71995 D74 1.64128 -0.00043 0.00000 0.06420 0.06127 1.70255 D75 -2.78354 -0.00086 0.00000 0.03542 0.03905 -2.74449 D76 -0.09822 -0.00007 0.00000 0.02105 0.02170 -0.07652 D77 0.77592 -0.00022 0.00000 0.04467 0.04241 0.81833 D78 1.55302 -0.00003 0.00000 0.04604 0.05226 1.60528 D79 -1.99380 0.00008 0.00000 0.01001 0.01481 -1.97899 D80 -0.18524 0.00077 0.00000 0.02545 0.02728 -0.15796 D81 2.95790 0.00079 0.00000 0.04444 0.04381 3.00172 D82 0.18066 -0.00107 0.00000 -0.02285 -0.02322 0.15744 D83 -2.97190 -0.00027 0.00000 0.02132 0.01808 -2.95382 D84 1.82807 0.00120 0.00000 0.01980 0.02224 1.85031 D85 -0.10291 0.00079 0.00000 0.00776 0.00626 -0.09665 D86 -2.83741 0.00050 0.00000 0.02444 0.02420 -2.81321 D87 1.95092 0.00112 0.00000 0.22126 0.20824 2.15916 D88 -1.30139 0.00033 0.00000 -0.02882 -0.02404 -1.32543 D89 3.05082 -0.00007 0.00000 -0.04086 -0.04001 3.01080 D90 0.31632 -0.00037 0.00000 -0.02418 -0.02207 0.29424 D91 -1.17854 0.00025 0.00000 0.17264 0.16197 -1.01657 D92 1.51338 -0.00025 0.00000 -0.12383 -0.12455 1.38883 D93 -0.62081 -0.00036 0.00000 -0.31669 -0.30535 -0.92616 D94 -2.37542 -0.00094 0.00000 -0.18706 -0.19267 -2.56809 D95 -0.30086 0.00022 0.00000 0.15336 0.15256 -0.14830 D96 -2.47162 -0.00007 0.00000 0.14981 0.14977 -2.32185 D97 1.75236 0.00022 0.00000 0.16670 0.16610 1.91846 D98 1.84192 0.00052 0.00000 0.16143 0.15951 2.00143 D99 -0.32883 0.00023 0.00000 0.15788 0.15671 -0.17212 D100 -2.38803 0.00053 0.00000 0.17476 0.17304 -2.21499 D101 -2.39302 0.00047 0.00000 0.16708 0.16723 -2.22579 D102 1.71941 0.00018 0.00000 0.16353 0.16444 1.88385 D103 -0.33979 0.00048 0.00000 0.18041 0.18077 -0.15902 D104 0.58981 0.00105 0.00000 0.06763 0.06609 0.65591 D105 -1.57145 0.00087 0.00000 0.05471 0.05712 -1.51433 D106 2.63759 0.00086 0.00000 0.05351 0.05223 2.68982 Item Value Threshold Converged? Maximum Force 0.006427 0.000450 NO RMS Force 0.000941 0.000300 NO Maximum Displacement 0.313732 0.001800 NO RMS Displacement 0.073433 0.001200 NO Predicted change in Energy=-2.979270D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.729005 1.558416 -0.191854 2 6 0 -2.658799 0.889292 1.007126 3 6 0 -2.693480 -0.507926 1.004870 4 6 0 -2.858809 -1.156154 -0.179406 5 6 0 -0.899337 -0.457345 -1.185789 6 6 0 -0.099248 -1.089689 -0.114374 7 8 0 0.332257 -0.063644 0.738081 8 6 0 0.032167 1.163676 0.161011 9 6 0 -0.820448 0.886559 -1.020264 10 6 0 -3.556639 1.013000 -1.347909 11 6 0 -3.723931 -0.536096 -1.265213 12 1 0 -2.546689 2.617162 -0.211877 13 1 0 -2.347251 1.404911 1.894199 14 1 0 -2.376242 -1.043988 1.877112 15 1 0 -2.697288 -2.215868 -0.224514 16 1 0 -1.130204 -0.989509 -2.079909 17 8 0 0.177578 -2.226478 0.105357 18 8 0 0.460898 2.186051 0.594075 19 1 0 -0.912411 1.635929 -1.767634 20 1 0 -3.106501 1.307414 -2.298349 21 1 0 -4.534606 1.481320 -1.300356 22 1 0 -3.522496 -0.988559 -2.226578 23 1 0 -4.754871 -0.768204 -1.018871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374849 0.000000 3 C 2.388132 1.397650 0.000000 4 C 2.717699 2.373122 1.360162 0.000000 5 C 2.898083 3.117373 2.832047 2.310989 0.000000 6 C 3.732839 3.424242 2.884648 2.761127 1.479166 7 O 3.587085 3.150697 3.069796 3.495463 2.317994 8 C 2.811477 2.834166 3.306888 3.722262 2.304187 9 C 2.186377 2.736760 3.090956 3.005767 1.356356 10 C 1.522800 2.523413 2.931523 2.560780 3.041291 11 C 2.555182 2.886133 2.493170 1.520489 2.826808 12 H 1.074516 2.117563 3.356813 3.786342 3.621446 13 H 2.126245 1.072298 2.137692 3.334753 3.879533 14 H 3.343287 2.138758 1.071825 2.115352 3.450617 15 H 3.774559 3.340725 2.104392 1.072902 2.692412 16 H 3.551456 3.923810 3.491650 2.574444 1.065810 17 O 4.781420 4.308857 3.464898 3.232078 2.440622 18 O 3.344711 3.403632 4.168497 4.773789 3.464924 19 H 2.406056 3.362534 3.931297 3.755883 2.172673 20 H 2.154722 3.361760 3.791741 3.258901 3.037061 21 H 2.120121 3.032099 3.558217 3.319803 4.121495 22 H 3.355117 3.837856 3.370539 2.158584 2.871653 23 H 3.193939 3.353427 2.900449 2.109563 3.871645 6 7 8 9 10 6 C 0.000000 7 O 1.402014 0.000000 8 C 2.273931 1.389021 0.000000 9 C 2.290486 2.307248 1.482955 0.000000 10 C 4.230421 4.542469 3.896032 2.758637 0.000000 11 C 3.843075 4.548523 4.362524 3.242555 1.560296 12 H 4.442997 4.046909 2.983650 2.574565 2.209955 13 H 3.912916 3.266959 2.953602 3.330753 3.482453 14 H 3.025361 3.097489 3.690423 3.813437 4.003161 15 H 2.833765 3.838854 4.361179 3.712251 3.525066 16 H 2.221764 3.307127 3.317987 2.176794 3.230086 17 O 1.190463 2.258786 3.393728 3.457467 5.152725 18 O 3.397961 2.257967 1.190212 2.436517 4.613887 19 H 3.289908 3.273584 2.198845 1.062343 2.748845 20 H 4.422603 4.787981 3.990031 2.652670 1.092081 21 H 5.262037 5.498044 4.805403 3.771890 1.085359 22 H 4.023712 4.950130 4.792528 3.503188 2.186199 23 H 4.753556 5.427905 5.295282 4.268246 2.171800 11 12 13 14 15 11 C 0.000000 12 H 3.526819 0.000000 13 H 3.955331 2.438214 0.000000 14 H 3.456649 4.218643 2.449130 0.000000 15 H 2.226811 4.835393 4.209693 2.427592 0.000000 16 H 2.756218 4.301634 4.796665 4.148927 2.720698 17 O 4.467396 5.566248 4.770922 3.325567 2.893749 18 O 5.327272 3.143405 3.191583 4.486502 5.479153 19 H 3.588142 2.460501 3.939690 4.754885 4.517006 20 H 2.201618 2.526301 4.261858 4.847354 4.108742 21 H 2.174487 2.535101 3.872408 4.596957 4.266424 22 H 1.081445 4.244107 4.908228 4.261131 2.489080 23 H 1.085078 4.121651 4.359477 3.757745 2.638253 16 17 18 19 20 16 H 0.000000 17 O 2.831215 0.000000 18 O 4.445895 4.448542 0.000000 19 H 2.652899 4.428810 2.786805 0.000000 20 H 3.037980 5.389932 4.675944 2.281142 0.000000 21 H 4.278159 6.158609 5.388931 3.655482 1.750919 22 H 2.396784 4.545428 5.822513 3.729760 2.334458 23 H 3.783251 5.264932 6.207533 4.594018 2.943192 21 22 23 21 H 0.000000 22 H 2.825341 0.000000 23 H 2.277742 1.739500 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 1.254155 -1.400029 0.202036 2 6 0 0.838079 -0.826949 1.380454 3 6 0 0.819480 0.566649 1.485161 4 6 0 1.273545 1.307287 0.438585 5 6 0 -0.314185 0.654585 -1.108594 6 6 0 -1.396779 1.188232 -0.253525 7 8 0 -2.003260 0.092019 0.375874 8 6 0 -1.512698 -1.081618 -0.182072 9 6 0 -0.384160 -0.699259 -1.064885 10 6 0 2.341759 -0.752598 -0.644647 11 6 0 2.422134 0.788126 -0.411769 12 1 0 1.123970 -2.457053 0.059431 13 1 0 0.318478 -1.414941 2.111278 14 1 0 0.258828 1.028079 2.273552 15 1 0 1.090415 2.364361 0.425305 16 1 0 0.129061 1.258219 -1.866954 17 8 0 -1.765181 2.299660 -0.038559 18 8 0 -2.003546 -2.141690 0.045789 19 1 0 -0.065920 -1.386882 -1.809514 20 1 0 2.176025 -0.980376 -1.699772 21 1 0 3.287571 -1.206193 -0.365910 22 1 0 2.470547 1.310027 -1.357707 23 1 0 3.338950 1.018300 0.121019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2434294 0.8861679 0.6722356 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2342452959 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999810 0.019443 0.000435 -0.001015 Ang= 2.23 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.608550254 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004865424 0.002165424 0.005244144 2 6 -0.001171855 0.004097898 -0.003372897 3 6 0.001340059 0.000928700 0.002459605 4 6 -0.003509023 -0.002422958 -0.005522872 5 6 0.006422778 -0.010094249 0.002895249 6 6 0.000218591 -0.005850917 0.007138579 7 8 -0.006456179 0.000258694 -0.009590157 8 6 0.006461863 0.001060713 0.002791314 9 6 0.002641655 0.009658826 -0.000566716 10 6 0.005536443 0.000019034 -0.003080898 11 6 0.001946473 0.000976913 -0.001537635 12 1 0.000474077 -0.000023168 0.001117885 13 1 0.000371758 0.000850613 -0.000634196 14 1 0.000377082 0.000009249 0.000079859 15 1 -0.000164418 -0.000534802 -0.000971230 16 1 -0.001542935 0.000094392 0.001584786 17 8 -0.000116363 -0.004485195 -0.002942728 18 8 -0.002570002 0.004962165 0.000706865 19 1 -0.002425957 0.001282952 -0.002658072 20 1 -0.004275240 -0.001630179 0.005358483 21 1 0.000865153 -0.000493828 0.000322984 22 1 0.000286695 -0.000876916 0.000483535 23 1 0.000154770 0.000046639 0.000694112 ------------------------------------------------------------------- Cartesian Forces: Max 0.010094249 RMS 0.003506313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011023720 RMS 0.001785262 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 --- -0.01211 0.00005 0.01270 0.01375 0.01448 Eigenvalues --- 0.01790 0.01878 0.02155 0.02233 0.02431 Eigenvalues --- 0.03161 0.03704 0.03751 0.03995 0.04155 Eigenvalues --- 0.04268 0.04714 0.04743 0.05279 0.05825 Eigenvalues --- 0.05957 0.06153 0.06802 0.06961 0.07536 Eigenvalues --- 0.07868 0.07978 0.08947 0.09459 0.09927 Eigenvalues --- 0.10204 0.11319 0.11840 0.13566 0.15261 Eigenvalues --- 0.15614 0.17361 0.20011 0.23968 0.24985 Eigenvalues --- 0.25268 0.25999 0.29269 0.30751 0.32078 Eigenvalues --- 0.33340 0.35211 0.35397 0.35553 0.35707 Eigenvalues --- 0.36422 0.36423 0.36561 0.36986 0.36988 Eigenvalues --- 0.37133 0.37339 0.38265 0.42378 0.42732 Eigenvalues --- 0.43916 1.11264 1.113041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D86 D87 D72 1 0.36416 0.35607 -0.21713 -0.21489 0.21139 D66 D90 D78 D65 D91 1 0.19953 -0.16663 -0.16563 0.16519 -0.16438 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06213 -0.05340 0.00184 -0.01211 2 R2 -0.26483 0.36416 -0.00191 0.00005 3 R3 0.01772 -0.01952 0.00059 0.01270 4 R4 0.00235 0.00110 0.00081 0.01375 5 R5 -0.04633 0.06411 0.00049 0.01448 6 R6 -0.00062 0.00144 0.00107 0.01790 7 R7 0.06548 -0.05060 0.00036 0.01878 8 R8 -0.00047 0.00078 -0.00149 0.02155 9 R9 -0.31731 0.35607 0.00122 0.02233 10 R10 0.01247 -0.01060 -0.00129 0.02431 11 R11 0.00286 -0.00046 0.00009 0.03161 12 R12 -0.04399 0.15288 -0.00027 0.03704 13 R13 0.01232 0.00559 0.00087 0.03751 14 R14 0.08716 -0.05159 -0.00047 0.03995 15 R15 0.01482 -0.00211 -0.00092 0.04155 16 R16 -0.00993 -0.01472 -0.00080 0.04268 17 R17 -0.00004 -0.00074 0.00157 0.04714 18 R18 -0.00248 -0.01546 -0.00074 0.04743 19 R19 0.01579 0.01299 -0.00130 0.05279 20 R20 0.00006 -0.00074 -0.00118 0.05825 21 R21 0.00798 0.00725 0.00042 0.05957 22 R22 0.16780 0.13907 0.00077 0.06153 23 R23 0.00155 0.00100 -0.00086 0.06802 24 R24 0.00187 -0.00616 -0.00207 0.06961 25 R25 -0.00140 -0.00216 0.00008 0.07536 26 R26 0.00091 0.00207 -0.00048 0.07868 27 R27 -0.00182 0.00057 -0.00083 0.07978 28 A1 0.03772 -0.03098 0.00051 0.08947 29 A2 -0.04011 0.02821 0.00172 0.09459 30 A3 -0.01709 0.00124 0.00214 0.09927 31 A4 0.07521 -0.02966 0.00150 0.10204 32 A5 0.02887 -0.05030 0.00047 0.11319 33 A6 -0.00070 0.01598 -0.00356 0.11840 34 A7 -0.01396 0.00913 0.00321 0.13566 35 A8 0.00351 -0.00491 -0.00036 0.15261 36 A9 0.02032 -0.01500 0.00094 0.15614 37 A10 -0.01522 0.00611 -0.00169 0.17361 38 A11 0.02045 -0.01524 0.00599 0.20011 39 A12 0.00293 -0.00415 -0.00727 0.23968 40 A13 0.05054 -0.03838 -0.00165 0.24985 41 A14 -0.03313 0.03144 0.00754 0.25268 42 A15 -0.01441 -0.00085 -0.00658 0.25999 43 A16 0.05618 -0.05168 -0.00365 0.29269 44 A17 0.05936 -0.03881 0.00080 0.30751 45 A18 0.02987 -0.03683 0.00401 0.32078 46 A19 -0.00554 0.01299 -0.00695 0.33340 47 A20 0.05991 -0.02941 0.00175 0.35211 48 A21 0.02143 -0.02734 -0.00005 0.35397 49 A22 0.01686 -0.09465 -0.00006 0.35553 50 A23 0.00606 0.00533 -0.00068 0.35707 51 A24 0.13189 -0.09426 0.00002 0.36422 52 A25 -0.00669 0.00588 0.00031 0.36423 53 A26 0.01087 0.01633 0.00000 0.36561 54 A27 -0.06821 0.05027 0.00028 0.36986 55 A28 0.00894 0.00718 0.00021 0.36988 56 A29 -0.01135 -0.00379 0.00819 0.37133 57 A30 0.00253 -0.00280 0.00640 0.37339 58 A31 0.01287 -0.02062 0.00305 0.38265 59 A32 0.01608 0.01032 0.00093 0.42378 60 A33 -0.00411 -0.00223 0.00159 0.42732 61 A34 -0.01174 -0.00662 0.01079 0.43916 62 A35 0.00709 -0.03565 0.00050 1.11264 63 A36 0.00685 -0.01902 0.00519 1.11304 64 A37 0.13896 -0.07597 0.000001000.00000 65 A38 -0.02576 -0.00979 0.000001000.00000 66 A39 -0.07518 0.04676 0.000001000.00000 67 A40 0.02979 -0.01409 0.000001000.00000 68 A41 0.02736 0.02736 0.000001000.00000 69 A42 -0.00086 -0.04660 0.000001000.00000 70 A43 0.06074 -0.01977 0.000001000.00000 71 A44 -0.00975 0.01196 0.000001000.00000 72 A45 -0.00255 0.01953 0.000001000.00000 73 A46 0.00403 -0.02219 0.000001000.00000 74 A47 0.00544 -0.00029 0.000001000.00000 75 A48 0.00168 -0.00011 0.000001000.00000 76 A49 0.00166 -0.01081 0.000001000.00000 77 A50 -0.00981 0.01057 0.000001000.00000 78 A51 -0.00546 -0.01112 0.000001000.00000 79 A52 0.00610 0.00224 0.000001000.00000 80 A53 0.00242 -0.00680 0.000001000.00000 81 A54 0.00423 0.01590 0.000001000.00000 82 A55 0.00354 -0.01099 0.000001000.00000 83 A56 -0.13750 0.10770 0.000001000.00000 84 A57 -0.09834 0.04998 0.000001000.00000 85 D1 0.02454 -0.05019 0.000001000.00000 86 D2 0.07110 -0.09999 0.000001000.00000 87 D3 0.12834 -0.09830 0.000001000.00000 88 D4 0.17490 -0.14811 0.000001000.00000 89 D5 -0.02770 0.02772 0.000001000.00000 90 D6 0.01886 -0.02208 0.000001000.00000 91 D7 -0.03257 0.02024 0.000001000.00000 92 D8 -0.00934 0.04861 0.000001000.00000 93 D9 -0.05822 0.03329 0.000001000.00000 94 D10 -0.01402 0.00308 0.000001000.00000 95 D11 0.00921 0.03145 0.000001000.00000 96 D12 -0.03967 0.01613 0.000001000.00000 97 D13 -0.03341 0.00091 0.000001000.00000 98 D14 -0.01018 0.02929 0.000001000.00000 99 D15 -0.05906 0.01396 0.000001000.00000 100 D16 -0.16577 0.08241 0.000001000.00000 101 D17 -0.16405 0.06016 0.000001000.00000 102 D18 -0.16692 0.07504 0.000001000.00000 103 D19 -0.08185 0.03278 0.000001000.00000 104 D20 -0.08013 0.01053 0.000001000.00000 105 D21 -0.08300 0.02541 0.000001000.00000 106 D22 -0.01173 -0.03577 0.000001000.00000 107 D23 -0.01001 -0.05802 0.000001000.00000 108 D24 -0.01288 -0.04314 0.000001000.00000 109 D25 0.02401 0.00748 0.000001000.00000 110 D26 0.06257 -0.05527 0.000001000.00000 111 D27 -0.01971 0.05540 0.000001000.00000 112 D28 0.01886 -0.00735 0.000001000.00000 113 D29 -0.03249 0.02604 0.000001000.00000 114 D30 -0.12510 0.08771 0.000001000.00000 115 D31 0.02973 -0.04125 0.000001000.00000 116 D32 -0.03071 0.03625 0.000001000.00000 117 D33 -0.07385 0.09095 0.000001000.00000 118 D34 -0.16645 0.15262 0.000001000.00000 119 D35 -0.01163 0.02366 0.000001000.00000 120 D36 -0.07207 0.10116 0.000001000.00000 121 D37 -0.02055 -0.02890 0.000001000.00000 122 D38 -0.01982 -0.00433 0.000001000.00000 123 D39 -0.00437 -0.01997 0.000001000.00000 124 D40 -0.03660 -0.00916 0.000001000.00000 125 D41 -0.03588 0.01540 0.000001000.00000 126 D42 -0.02043 -0.00023 0.000001000.00000 127 D43 -0.02622 -0.00876 0.000001000.00000 128 D44 -0.02550 0.01581 0.000001000.00000 129 D45 -0.01005 0.00017 0.000001000.00000 130 D46 0.07195 -0.08975 0.000001000.00000 131 D47 0.06367 -0.09926 0.000001000.00000 132 D48 0.06854 -0.11695 0.000001000.00000 133 D49 -0.01674 -0.02705 0.000001000.00000 134 D50 -0.02502 -0.03656 0.000001000.00000 135 D51 -0.02015 -0.05425 0.000001000.00000 136 D52 -0.08162 0.03358 0.000001000.00000 137 D53 -0.08990 0.02407 0.000001000.00000 138 D54 -0.08503 0.00638 0.000001000.00000 139 D55 -0.02227 -0.01771 0.000001000.00000 140 D56 -0.03055 -0.02722 0.000001000.00000 141 D57 -0.02568 -0.04491 0.000001000.00000 142 D58 -0.00460 -0.02383 0.000001000.00000 143 D59 0.00142 -0.01232 0.000001000.00000 144 D60 -0.01967 0.01257 0.000001000.00000 145 D61 -0.03514 -0.00034 0.000001000.00000 146 D62 -0.02812 0.03400 0.000001000.00000 147 D63 -0.02381 -0.02622 0.000001000.00000 148 D64 -0.01679 0.00812 0.000001000.00000 149 D65 -0.19919 0.16519 0.000001000.00000 150 D66 -0.19217 0.19953 0.000001000.00000 151 D67 0.02502 0.00050 0.000001000.00000 152 D68 0.02511 -0.04047 0.000001000.00000 153 D69 -0.13214 0.11067 0.000001000.00000 154 D70 0.00656 0.10121 0.000001000.00000 155 D71 0.00664 0.06025 0.000001000.00000 156 D72 -0.15061 0.21139 0.000001000.00000 157 D73 0.00254 0.14508 0.000001000.00000 158 D74 0.17448 -0.09688 0.000001000.00000 159 D75 0.17457 -0.13785 0.000001000.00000 160 D76 0.01732 0.01329 0.000001000.00000 161 D77 0.17046 -0.05301 0.000001000.00000 162 D78 0.09886 -0.16563 0.000001000.00000 163 D79 -0.09526 0.05483 0.000001000.00000 164 D80 0.03063 -0.01916 0.000001000.00000 165 D81 0.02474 -0.04895 0.000001000.00000 166 D82 -0.02567 0.05516 0.000001000.00000 167 D83 -0.03241 0.01042 0.000001000.00000 168 D84 0.01618 -0.12382 0.000001000.00000 169 D85 0.01298 -0.07419 0.000001000.00000 170 D86 0.18466 -0.21713 0.000001000.00000 171 D87 0.02766 -0.21489 0.000001000.00000 172 D88 0.02402 -0.07332 0.000001000.00000 173 D89 0.02082 -0.02369 0.000001000.00000 174 D90 0.19250 -0.16663 0.000001000.00000 175 D91 0.03550 -0.16438 0.000001000.00000 176 D92 -0.04696 -0.01228 0.000001000.00000 177 D93 -0.04911 0.11535 0.000001000.00000 178 D94 -0.19866 0.06924 0.000001000.00000 179 D95 0.06512 0.00603 0.000001000.00000 180 D96 0.07765 0.01794 0.000001000.00000 181 D97 0.06945 0.02576 0.000001000.00000 182 D98 0.05877 0.03977 0.000001000.00000 183 D99 0.07129 0.05169 0.000001000.00000 184 D100 0.06309 0.05951 0.000001000.00000 185 D101 0.06508 0.02628 0.000001000.00000 186 D102 0.07760 0.03820 0.000001000.00000 187 D103 0.06940 0.04602 0.000001000.00000 188 D104 -0.01500 0.03669 0.000001000.00000 189 D105 -0.00452 0.00769 0.000001000.00000 190 D106 -0.01064 0.01458 0.000001000.00000 RFO step: Lambda0=2.725054059D-04 Lambda=-3.56069995D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03897232 RMS(Int)= 0.00143640 Iteration 2 RMS(Cart)= 0.00135329 RMS(Int)= 0.00069655 Iteration 3 RMS(Cart)= 0.00000332 RMS(Int)= 0.00069655 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59809 -0.00424 0.00000 -0.00779 -0.00768 2.59041 R2 4.13165 0.00227 0.00000 -0.02742 -0.02801 4.10365 R3 2.87767 -0.00013 0.00000 -0.00182 -0.00194 2.87573 R4 2.03054 0.00004 0.00000 -0.00007 -0.00007 2.03047 R5 2.64118 0.00374 0.00000 -0.00183 -0.00165 2.63952 R6 2.02635 -0.00001 0.00000 -0.00030 -0.00030 2.02605 R7 2.57033 0.00473 0.00000 0.02306 0.02310 2.59344 R8 2.02546 0.00017 0.00000 0.00049 0.00049 2.02595 R9 4.36714 -0.00032 0.00000 -0.07264 -0.07270 4.29443 R10 2.87331 -0.00202 0.00000 -0.00903 -0.00770 2.86560 R11 2.02749 0.00054 0.00000 0.00221 0.00221 2.02970 R12 4.86499 -0.00082 0.00000 -0.07600 -0.07615 4.78884 R13 2.79522 -0.00045 0.00000 -0.00340 -0.00343 2.79179 R14 2.56314 0.01102 0.00000 0.03866 0.03736 2.60050 R15 2.01409 -0.00083 0.00000 -0.00142 -0.00136 2.01272 R16 2.64942 0.00058 0.00000 0.00278 0.00323 2.65265 R17 2.24965 0.00371 0.00000 0.00385 0.00385 2.25350 R18 2.62487 0.00274 0.00000 0.01217 0.01264 2.63751 R19 2.80238 -0.00060 0.00000 -0.00359 -0.00391 2.79847 R20 2.24917 0.00359 0.00000 0.00410 0.00410 2.25328 R21 2.00754 0.00298 0.00000 0.00796 0.00796 2.01549 R22 5.01282 -0.00055 0.00000 0.07159 0.07041 5.08323 R23 2.94853 0.00063 0.00000 0.00361 0.00430 2.95283 R24 2.06373 -0.00518 0.00000 -0.01606 -0.01366 2.05008 R25 2.05103 -0.00098 0.00000 -0.00284 -0.00284 2.04819 R26 2.04363 -0.00001 0.00000 -0.00006 -0.00006 2.04357 R27 2.05050 0.00000 0.00000 -0.00032 -0.00032 2.05018 A1 1.70752 0.00040 0.00000 0.01181 0.01174 1.71926 A2 2.11238 -0.00015 0.00000 -0.01360 -0.01304 2.09933 A3 2.07960 -0.00044 0.00000 -0.00492 -0.00508 2.07452 A4 1.64760 -0.00101 0.00000 0.00035 -0.00058 1.64702 A5 1.71895 0.00026 0.00000 0.00738 0.00814 1.72708 A6 2.01637 0.00074 0.00000 0.01048 0.01000 2.02637 A7 2.07586 0.00061 0.00000 -0.00298 -0.00327 2.07259 A8 2.09700 -0.00134 0.00000 -0.00482 -0.00463 2.09237 A9 2.08203 0.00081 0.00000 0.00915 0.00924 2.09127 A10 2.07243 -0.00010 0.00000 0.00755 0.00712 2.07955 A11 2.08441 0.00021 0.00000 0.00003 0.00022 2.08463 A12 2.10154 0.00000 0.00000 -0.00361 -0.00354 2.09800 A13 1.70317 -0.00016 0.00000 0.00035 0.00051 1.70368 A14 2.09045 -0.00151 0.00000 -0.00011 -0.00033 2.09013 A15 2.08178 0.00137 0.00000 0.00751 0.00756 2.08934 A16 2.12974 -0.00027 0.00000 0.00743 0.00750 2.13725 A17 1.61895 0.00062 0.00000 0.00240 0.00188 1.62083 A18 1.72411 -0.00073 0.00000 0.00641 0.00660 1.73071 A19 2.04702 0.00021 0.00000 -0.01102 -0.01085 2.03616 A20 1.39841 0.00078 0.00000 0.00969 0.00943 1.40784 A21 1.50256 -0.00068 0.00000 -0.01182 -0.01175 1.49080 A22 1.58472 0.00030 0.00000 0.03378 0.03539 1.62012 A23 1.87107 -0.00136 0.00000 -0.00659 -0.00822 1.86285 A24 1.60148 -0.00009 0.00000 -0.00512 -0.00524 1.59624 A25 1.87939 0.00241 0.00000 0.02165 0.02105 1.90045 A26 2.10757 -0.00128 0.00000 -0.01516 -0.01529 2.09229 A27 2.22648 -0.00069 0.00000 -0.01390 -0.01339 2.21308 A28 1.86924 -0.00622 0.00000 -0.03587 -0.03606 1.83317 A29 2.30191 -0.00105 0.00000 -0.00068 -0.00061 2.30130 A30 2.11186 0.00729 0.00000 0.03676 0.03683 2.14869 A31 1.90450 0.00930 0.00000 0.04496 0.04543 1.94993 A32 1.86506 -0.00534 0.00000 -0.02269 -0.02390 1.84116 A33 2.12940 0.00622 0.00000 0.02758 0.02726 2.15665 A34 2.28823 -0.00084 0.00000 -0.00303 -0.00328 2.28495 A35 1.87542 -0.00004 0.00000 0.01696 0.01687 1.89229 A36 1.71393 -0.00013 0.00000 -0.02499 -0.02427 1.68966 A37 1.54502 -0.00038 0.00000 0.01580 0.01542 1.56044 A38 1.89210 -0.00007 0.00000 -0.00497 -0.00356 1.88854 A39 2.22437 -0.00009 0.00000 -0.01119 -0.01152 2.21286 A40 1.61909 -0.00017 0.00000 0.06470 0.06423 1.68332 A41 2.06957 0.00045 0.00000 0.01144 0.01023 2.07980 A42 2.58608 -0.00069 0.00000 -0.05145 -0.05206 2.53402 A43 1.01752 0.00035 0.00000 -0.03295 -0.03140 0.98612 A44 1.95372 0.00136 0.00000 0.01121 0.00931 1.96302 A45 1.91785 0.00059 0.00000 0.00356 0.00331 1.92116 A46 1.87749 -0.00101 0.00000 -0.00864 -0.00797 1.86952 A47 1.93689 -0.00032 0.00000 -0.00011 0.00144 1.93833 A48 1.90653 -0.00049 0.00000 -0.00473 -0.00423 1.90230 A49 1.86837 -0.00022 0.00000 -0.00226 -0.00287 1.86551 A50 1.96245 0.00060 0.00000 0.00091 0.00022 1.96267 A51 1.93716 -0.00089 0.00000 -0.00308 -0.00288 1.93428 A52 1.86631 -0.00037 0.00000 -0.01036 -0.01027 1.85604 A53 1.92655 0.00114 0.00000 0.01594 0.01600 1.94255 A54 1.90316 -0.00086 0.00000 -0.00644 -0.00612 1.89704 A55 1.86428 0.00030 0.00000 0.00203 0.00192 1.86620 A56 1.11348 0.00020 0.00000 -0.00173 -0.00175 1.11173 A57 1.46372 0.00078 0.00000 -0.04274 -0.04391 1.41981 D1 -1.15259 -0.00014 0.00000 0.01576 0.01646 -1.13613 D2 1.73393 0.00036 0.00000 0.02308 0.02382 1.75775 D3 0.59223 -0.00113 0.00000 0.02034 0.01987 0.61210 D4 -2.80443 -0.00063 0.00000 0.02766 0.02723 -2.77720 D5 -2.97333 -0.00056 0.00000 0.00124 0.00117 -2.97216 D6 -0.08681 -0.00007 0.00000 0.00855 0.00854 -0.07828 D7 1.11769 -0.00020 0.00000 -0.05957 -0.05939 1.05830 D8 -0.84266 -0.00006 0.00000 -0.04903 -0.05036 -0.89302 D9 -2.91381 -0.00046 0.00000 -0.06174 -0.06159 -2.97540 D10 -1.01462 0.00009 0.00000 -0.04781 -0.04799 -1.06261 D11 -2.97498 0.00023 0.00000 -0.03726 -0.03896 -3.01394 D12 1.23706 -0.00017 0.00000 -0.04997 -0.05019 1.18687 D13 -3.05054 -0.00050 0.00000 -0.05980 -0.05945 -3.10998 D14 1.27230 -0.00036 0.00000 -0.04925 -0.05042 1.22188 D15 -0.79885 -0.00075 0.00000 -0.06196 -0.06165 -0.86050 D16 -0.44757 0.00047 0.00000 -0.07317 -0.07295 -0.52052 D17 -2.60803 -0.00050 0.00000 -0.08352 -0.08391 -2.69194 D18 1.64697 0.00002 0.00000 -0.07789 -0.07781 1.56917 D19 1.33053 0.00028 0.00000 -0.06174 -0.06214 1.26839 D20 -0.82993 -0.00070 0.00000 -0.07209 -0.07310 -0.90304 D21 -2.85811 -0.00017 0.00000 -0.06647 -0.06700 -2.92511 D22 3.10352 0.00019 0.00000 -0.05144 -0.05148 3.05204 D23 0.94306 -0.00079 0.00000 -0.06178 -0.06244 0.88062 D24 -1.08512 -0.00027 0.00000 -0.05616 -0.05634 -1.14146 D25 -0.05323 0.00005 0.00000 0.01228 0.01251 -0.04072 D26 2.85197 0.00060 0.00000 0.03036 0.03065 2.88262 D27 -2.94197 -0.00012 0.00000 0.00708 0.00721 -2.93477 D28 -0.03676 0.00044 0.00000 0.02515 0.02535 -0.01142 D29 1.11048 0.00135 0.00000 0.00763 0.00750 1.11797 D30 -0.59283 0.00103 0.00000 0.00463 0.00506 -0.58777 D31 2.93527 0.00078 0.00000 0.01754 0.01781 2.95308 D32 1.10304 0.00085 0.00000 0.02250 0.02257 1.12561 D33 -1.79234 0.00076 0.00000 -0.01116 -0.01132 -1.80367 D34 2.78753 0.00044 0.00000 -0.01415 -0.01376 2.77377 D35 0.03245 0.00019 0.00000 -0.00125 -0.00101 0.03144 D36 -1.79979 0.00026 0.00000 0.00371 0.00375 -1.79603 D37 1.04843 0.00231 0.00000 -0.01691 -0.01679 1.03164 D38 -0.85051 -0.00017 0.00000 -0.05014 -0.04972 -0.90023 D39 -3.12635 0.00103 0.00000 -0.03077 -0.03058 3.12626 D40 -3.13114 0.00086 0.00000 -0.01654 -0.01671 3.13533 D41 1.25310 -0.00161 0.00000 -0.04977 -0.04964 1.20347 D42 -1.02273 -0.00041 0.00000 -0.03040 -0.03050 -1.05323 D43 -1.06896 0.00110 0.00000 -0.02642 -0.02650 -1.09546 D44 -2.96790 -0.00137 0.00000 -0.05965 -0.05942 -3.02732 D45 1.03945 -0.00017 0.00000 -0.04029 -0.04029 0.99917 D46 0.66846 -0.00132 0.00000 -0.06065 -0.06051 0.60795 D47 2.83615 -0.00005 0.00000 -0.04137 -0.04148 2.79467 D48 -1.41986 -0.00037 0.00000 -0.04654 -0.04656 -1.46641 D49 -1.08313 -0.00127 0.00000 -0.06246 -0.06216 -1.14529 D50 1.08456 0.00000 0.00000 -0.04318 -0.04313 1.04143 D51 3.11173 -0.00033 0.00000 -0.04835 -0.04821 3.06353 D52 -2.85212 -0.00081 0.00000 -0.06934 -0.06896 -2.92108 D53 -0.68442 0.00045 0.00000 -0.05006 -0.04993 -0.73435 D54 1.34275 0.00013 0.00000 -0.05523 -0.05501 1.28774 D55 -1.44980 -0.00122 0.00000 -0.07473 -0.07453 -1.52434 D56 0.71789 0.00004 0.00000 -0.05544 -0.05550 0.66239 D57 2.74507 -0.00028 0.00000 -0.06062 -0.06058 2.68448 D58 0.01783 0.00120 0.00000 -0.03589 -0.03584 -0.01801 D59 2.09570 -0.00015 0.00000 -0.02893 -0.02911 2.06659 D60 -2.11796 0.00010 0.00000 -0.03917 -0.03921 -2.15717 D61 -1.79597 0.00002 0.00000 -0.01871 -0.01892 -1.81488 D62 1.32481 0.00085 0.00000 -0.00602 -0.00596 1.31885 D63 0.09520 -0.00102 0.00000 -0.01157 -0.01191 0.08329 D64 -3.06721 -0.00019 0.00000 0.00113 0.00105 -3.06616 D65 2.87241 0.00000 0.00000 -0.03229 -0.03267 2.83974 D66 -0.29000 0.00083 0.00000 -0.01959 -0.01971 -0.30971 D67 -0.15068 0.00137 0.00000 0.06517 0.06554 -0.08514 D68 1.68546 0.00117 0.00000 0.04208 0.04370 1.72917 D69 -1.92975 0.00196 0.00000 0.03486 0.03617 -1.89358 D70 -1.83574 0.00068 0.00000 0.02262 0.02187 -1.81387 D71 0.00041 0.00049 0.00000 -0.00046 0.00003 0.00044 D72 2.66838 0.00127 0.00000 -0.00768 -0.00750 2.66088 D73 -2.71995 0.00165 0.00000 0.01419 0.01358 -2.70637 D74 1.70255 -0.00034 0.00000 0.04468 0.04415 1.74670 D75 -2.74449 -0.00053 0.00000 0.02159 0.02232 -2.72218 D76 -0.07652 0.00025 0.00000 0.01437 0.01478 -0.06174 D77 0.81833 0.00063 0.00000 0.03625 0.03586 0.85419 D78 1.60528 0.00023 0.00000 0.03551 0.03707 1.64236 D79 -1.97899 0.00211 0.00000 0.01810 0.01978 -1.95921 D80 -0.15796 0.00029 0.00000 0.01584 0.01616 -0.14180 D81 3.00172 -0.00033 0.00000 0.00522 0.00507 3.00678 D82 0.15744 0.00012 0.00000 -0.01457 -0.01487 0.14257 D83 -2.95382 -0.00096 0.00000 -0.07150 -0.07331 -3.02713 D84 1.85031 0.00015 0.00000 0.01913 0.01944 1.86974 D85 -0.09665 0.00027 0.00000 0.01240 0.01198 -0.08467 D86 -2.81321 -0.00028 0.00000 0.02547 0.02530 -2.78791 D87 2.15916 -0.00155 0.00000 0.07765 0.07480 2.23397 D88 -1.32543 0.00152 0.00000 0.08389 0.08457 -1.24086 D89 3.01080 0.00164 0.00000 0.07716 0.07711 3.08791 D90 0.29424 0.00109 0.00000 0.09023 0.09043 0.38467 D91 -1.01657 -0.00018 0.00000 0.14241 0.13993 -0.87664 D92 1.38883 -0.00039 0.00000 -0.06576 -0.06586 1.32297 D93 -0.92616 0.00124 0.00000 -0.11846 -0.11582 -1.04198 D94 -2.56809 -0.00056 0.00000 -0.11509 -0.11649 -2.68458 D95 -0.14830 -0.00052 0.00000 0.08121 0.08135 -0.06695 D96 -2.32185 -0.00067 0.00000 0.07249 0.07270 -2.24915 D97 1.91846 -0.00117 0.00000 0.06464 0.06478 1.98324 D98 2.00143 0.00098 0.00000 0.09384 0.09354 2.09497 D99 -0.17212 0.00084 0.00000 0.08512 0.08489 -0.08723 D100 -2.21499 0.00033 0.00000 0.07727 0.07697 -2.13802 D101 -2.22579 0.00021 0.00000 0.08809 0.08828 -2.13750 D102 1.88385 0.00007 0.00000 0.07937 0.07963 1.96348 D103 -0.15902 -0.00044 0.00000 0.07152 0.07171 -0.08732 D104 0.65591 0.00099 0.00000 0.03816 0.03772 0.69362 D105 -1.51433 -0.00094 0.00000 0.02136 0.02235 -1.49198 D106 2.68982 -0.00002 0.00000 0.02852 0.02840 2.71822 Item Value Threshold Converged? Maximum Force 0.011024 0.000450 NO RMS Force 0.001785 0.000300 NO Maximum Displacement 0.180062 0.001800 NO RMS Displacement 0.039073 0.001200 NO Predicted change in Energy=-2.230780D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.703501 1.566067 -0.178134 2 6 0 -2.644610 0.891002 1.013449 3 6 0 -2.698384 -0.504655 0.998316 4 6 0 -2.856742 -1.154570 -0.200007 5 6 0 -0.899947 -0.505029 -1.155716 6 6 0 -0.088585 -1.115802 -0.082769 7 8 0 0.340535 -0.038010 0.707583 8 6 0 0.023878 1.189318 0.123286 9 6 0 -0.836619 0.864534 -1.037353 10 6 0 -3.561704 1.037207 -1.318126 11 6 0 -3.690762 -0.519866 -1.295938 12 1 0 -2.505021 2.622023 -0.186358 13 1 0 -2.333654 1.402973 1.902650 14 1 0 -2.417058 -1.052383 1.875936 15 1 0 -2.725974 -2.219508 -0.249361 16 1 0 -1.115704 -1.059796 -2.038947 17 8 0 0.192557 -2.250136 0.154507 18 8 0 0.388065 2.239027 0.556016 19 1 0 -0.942185 1.579004 -1.822163 20 1 0 -3.171002 1.382447 -2.269478 21 1 0 -4.546970 1.474481 -1.205072 22 1 0 -3.449543 -0.947797 -2.259340 23 1 0 -4.722424 -0.780264 -1.084047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370784 0.000000 3 C 2.381585 1.396775 0.000000 4 C 2.725038 2.387853 1.372387 0.000000 5 C 2.915118 3.114166 2.806106 2.272516 0.000000 6 C 3.746906 3.429610 2.890208 2.770909 1.477352 7 O 3.552986 3.141291 3.088254 3.506138 2.286654 8 C 2.769727 2.828817 3.323542 3.727774 2.315192 9 C 2.171556 2.734103 3.079740 2.976378 1.376126 10 C 1.521772 2.509717 2.913514 2.559502 3.080555 11 C 2.564233 2.901423 2.499729 1.516412 2.794375 12 H 1.074479 2.110795 3.349172 3.792961 3.646145 13 H 2.119681 1.072141 2.142404 3.351987 3.879380 14 H 3.340289 2.138319 1.072086 2.124454 3.433968 15 H 3.786312 3.358062 2.120891 1.074070 2.663699 16 H 3.588715 3.931957 3.469585 2.534145 1.065088 17 O 4.802208 4.319033 3.480841 3.259473 2.440420 18 O 3.248019 3.350154 4.153262 4.755717 3.481213 19 H 2.409405 3.378208 3.921858 3.710707 2.188408 20 H 2.150813 3.360985 3.803025 3.289062 3.156062 21 H 2.112195 2.980143 3.491298 3.283129 4.149900 22 H 3.347762 3.839303 3.372378 2.152910 2.813266 23 H 3.225213 3.392629 2.917007 2.098190 3.833043 6 7 8 9 10 6 C 0.000000 7 O 1.403722 0.000000 8 C 2.317043 1.395711 0.000000 9 C 2.322180 2.290214 1.480886 0.000000 10 C 4.268971 4.526263 3.867455 2.744948 0.000000 11 C 3.847415 4.527432 4.328286 3.182698 1.562570 12 H 4.452104 3.996510 2.922986 2.568370 2.215654 13 H 3.914901 3.264338 2.961374 3.342850 3.466308 14 H 3.043408 3.162012 3.749023 3.828787 3.984800 15 H 2.863868 3.883060 4.395526 3.701609 3.528015 16 H 2.210145 3.272323 3.321507 2.187264 3.301502 17 O 1.192499 2.285015 3.443730 3.490115 5.202860 18 O 3.448206 2.282571 1.192382 2.434729 4.534033 19 H 3.319052 3.264922 2.206786 1.066554 2.722036 20 H 4.530369 4.817830 3.996233 2.689928 1.084854 21 H 5.276962 5.462012 4.768490 3.763890 1.083853 22 H 4.007709 4.898473 4.723221 3.406636 2.199705 23 H 4.752642 5.421663 5.278663 4.219837 2.169162 11 12 13 14 15 11 C 0.000000 12 H 3.536753 0.000000 13 H 3.971148 2.424748 0.000000 14 H 3.459289 4.214505 2.456917 0.000000 15 H 2.216962 4.846980 4.231718 2.444279 0.000000 16 H 2.733955 4.349491 4.804666 4.125516 2.672175 17 O 4.491970 5.579520 4.773149 3.347838 2.946501 18 O 5.260994 3.011270 3.149629 4.521536 5.497673 19 H 3.498120 2.491225 3.980126 4.772356 4.481551 20 H 2.199256 2.513856 4.255376 4.866342 4.153673 21 H 2.172272 2.554249 3.815995 4.518205 4.227879 22 H 1.081413 4.234736 4.908512 4.263505 2.486125 23 H 1.084910 4.159120 4.403760 3.761683 2.598833 16 17 18 19 20 16 H 0.000000 17 O 2.817746 0.000000 18 O 4.458406 4.511321 0.000000 19 H 2.653369 4.456139 2.803734 0.000000 20 H 3.200304 5.512249 4.624295 2.281743 0.000000 21 H 4.346434 6.179348 5.295330 3.658716 1.742044 22 H 2.346896 4.559346 5.727941 3.586459 2.346854 23 H 3.741443 5.277459 6.158166 4.516765 2.913670 21 22 23 21 H 0.000000 22 H 2.860639 0.000000 23 H 2.264797 1.740576 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 1.261954 -1.371580 0.216406 2 6 0 0.842852 -0.796884 1.388211 3 6 0 0.808737 0.596549 1.478552 4 6 0 1.239952 1.346269 0.412991 5 6 0 -0.343499 0.688480 -1.078426 6 6 0 -1.450080 1.175111 -0.229170 7 8 0 -2.004815 0.019751 0.343410 8 6 0 -1.464941 -1.141812 -0.210952 9 6 0 -0.347886 -0.687617 -1.070554 10 6 0 2.358138 -0.715907 -0.610797 11 6 0 2.376010 0.838645 -0.453724 12 1 0 1.141340 -2.431309 0.086284 13 1 0 0.338816 -1.391399 2.124407 14 1 0 0.268054 1.059552 2.280212 15 1 0 1.058885 2.404874 0.398937 16 1 0 0.064664 1.320899 -1.831991 17 8 0 -1.856915 2.273295 -0.004378 18 8 0 -1.863315 -2.237825 0.037702 19 1 0 0.009719 -1.331883 -1.841643 20 1 0 2.259475 -1.001305 -1.652777 21 1 0 3.303200 -1.116509 -0.262783 22 1 0 2.374495 1.330806 -1.416652 23 1 0 3.294292 1.126995 0.046919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2264754 0.8979467 0.6715594 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9311721611 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.000662 0.000054 -0.015750 Ang= -1.81 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.609474505 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203809 0.001304808 -0.005109895 2 6 -0.000558776 -0.006213757 0.002993484 3 6 -0.001454343 0.001294620 0.001178904 4 6 0.004856964 0.003524025 -0.002244594 5 6 -0.002341031 -0.001663199 -0.000250993 6 6 -0.001182601 0.009516923 -0.000624039 7 8 0.004076919 -0.000671685 0.005260828 8 6 -0.003024333 -0.006562151 0.000333467 9 6 0.000025791 -0.000100895 -0.002995322 10 6 0.002179774 -0.000263261 -0.001633250 11 6 -0.001097242 0.001646581 0.000943894 12 1 0.000314806 -0.000137498 -0.000189614 13 1 0.000506549 -0.000592529 0.000105038 14 1 0.000648159 -0.000124966 -0.000238399 15 1 0.000384994 0.000392162 0.000689097 16 1 -0.001736893 0.000448027 -0.000158759 17 8 0.000448720 0.003672506 0.001093793 18 8 0.001775760 -0.003741894 0.000594231 19 1 -0.000943414 -0.001357886 -0.000757798 20 1 -0.001583616 -0.000828417 0.001439328 21 1 -0.000555432 -0.000188043 0.000101923 22 1 0.000106202 0.000503540 0.000122597 23 1 -0.000643148 0.000142987 -0.000653920 ------------------------------------------------------------------- Cartesian Forces: Max 0.009516923 RMS 0.002373555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006465454 RMS 0.001392618 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 --- -0.01405 -0.00208 0.01289 0.01391 0.01472 Eigenvalues --- 0.01842 0.01879 0.02158 0.02240 0.02473 Eigenvalues --- 0.03167 0.03737 0.03761 0.04021 0.04221 Eigenvalues --- 0.04282 0.04726 0.04744 0.05223 0.05818 Eigenvalues --- 0.05953 0.06141 0.06758 0.06926 0.07486 Eigenvalues --- 0.07848 0.07968 0.08900 0.09459 0.09975 Eigenvalues --- 0.10210 0.11374 0.11882 0.13572 0.15328 Eigenvalues --- 0.15658 0.17404 0.20415 0.24018 0.25009 Eigenvalues --- 0.25437 0.26225 0.29314 0.30806 0.32044 Eigenvalues --- 0.33252 0.35166 0.35398 0.35553 0.35707 Eigenvalues --- 0.36422 0.36423 0.36571 0.36986 0.36988 Eigenvalues --- 0.37156 0.37324 0.38168 0.42391 0.42846 Eigenvalues --- 0.44276 1.11265 1.113421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D87 D86 D66 1 0.37010 0.35998 -0.22217 -0.20475 0.19410 D72 R12 D91 D78 D90 1 0.19306 0.18561 -0.18407 -0.17079 -0.16665 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06827 -0.05947 -0.00158 -0.01405 2 R2 -0.28336 0.35998 0.00170 -0.00208 3 R3 0.01807 -0.01567 -0.00023 0.01289 4 R4 0.00254 0.00124 0.00006 0.01391 5 R5 -0.04845 0.06927 -0.00020 0.01472 6 R6 -0.00060 0.00156 0.00064 0.01842 7 R7 0.06627 -0.04815 -0.00002 0.01879 8 R8 -0.00059 0.00060 -0.00027 0.02158 9 R9 -0.33080 0.37010 -0.00032 0.02240 10 R10 0.01839 -0.01364 -0.00080 0.02473 11 R11 0.00268 -0.00007 -0.00015 0.03167 12 R12 -0.05387 0.18561 -0.00085 0.03737 13 R13 0.01449 0.00370 0.00018 0.03761 14 R14 0.08331 -0.04341 -0.00059 0.04021 15 R15 0.01492 -0.00297 -0.00030 0.04221 16 R16 -0.00970 -0.00785 -0.00089 0.04282 17 R17 -0.00087 0.00118 0.00021 0.04726 18 R18 -0.00420 -0.00886 -0.00011 0.04744 19 R19 0.01696 0.00796 -0.00046 0.05223 20 R20 -0.00081 0.00054 0.00069 0.05818 21 R21 0.00716 0.00734 -0.00146 0.05953 22 R22 0.14217 0.09978 0.00034 0.06141 23 R23 0.00191 0.00209 -0.00017 0.06758 24 R24 0.00698 -0.00498 -0.00100 0.06926 25 R25 -0.00100 -0.00277 0.00025 0.07486 26 R26 0.00103 0.00252 0.00198 0.07848 27 R27 -0.00186 -0.00028 -0.00172 0.07968 28 A1 0.03852 -0.03225 0.00025 0.08900 29 A2 -0.04124 0.03098 -0.00061 0.09459 30 A3 -0.01832 0.00102 -0.00058 0.09975 31 A4 0.07584 -0.02963 -0.00009 0.10210 32 A5 0.03317 -0.04585 -0.00025 0.11374 33 A6 -0.00371 0.01449 0.00046 0.11882 34 A7 -0.01434 0.00891 -0.00097 0.13572 35 A8 0.00491 -0.00628 0.00031 0.15328 36 A9 0.02011 -0.01126 -0.00018 0.15658 37 A10 -0.01765 0.00848 -0.00120 0.17404 38 A11 0.02186 -0.01658 -0.00832 0.20415 39 A12 0.00366 -0.00287 0.00433 0.24018 40 A13 0.05185 -0.03759 -0.00185 0.25009 41 A14 -0.03586 0.02387 -0.00502 0.25437 42 A15 -0.01745 0.00517 0.00729 0.26225 43 A16 0.05894 -0.05526 0.00256 0.29314 44 A17 0.06297 -0.03889 -0.00187 0.30806 45 A18 0.03341 -0.03555 0.00071 0.32044 46 A19 -0.00447 0.01481 -0.00024 0.33252 47 A20 0.06074 -0.03141 -0.00180 0.35166 48 A21 0.02665 -0.01927 0.00045 0.35398 49 A22 0.02321 -0.10704 -0.00026 0.35553 50 A23 0.00764 0.00661 0.00030 0.35707 51 A24 0.13285 -0.08254 -0.00012 0.36422 52 A25 -0.01262 0.01538 -0.00021 0.36423 53 A26 0.00797 0.00843 0.00104 0.36571 54 A27 -0.06587 0.05055 -0.00027 0.36986 55 A28 0.01554 -0.00938 -0.00004 0.36988 56 A29 -0.01181 -0.00048 -0.00482 0.37156 57 A30 -0.00371 0.01005 -0.00092 0.37324 58 A31 0.00627 -0.00459 -0.00237 0.38168 59 A32 0.01938 0.00028 0.00051 0.42391 60 A33 -0.00776 0.00982 -0.00246 0.42846 61 A34 -0.01152 -0.01114 -0.01033 0.44276 62 A35 0.00555 -0.03980 0.00042 1.11265 63 A36 0.01871 -0.00698 -0.00414 1.11342 64 A37 0.13771 -0.07586 0.000001000.00000 65 A38 -0.02341 -0.00816 0.000001000.00000 66 A39 -0.07697 0.05062 0.000001000.00000 67 A40 0.01855 -0.04312 0.000001000.00000 68 A41 0.02138 0.01938 0.000001000.00000 69 A42 0.01482 -0.01567 0.000001000.00000 70 A43 0.07415 -0.00365 0.000001000.00000 71 A44 -0.01594 0.01473 0.000001000.00000 72 A45 -0.00286 0.01578 0.000001000.00000 73 A46 0.00732 -0.01981 0.000001000.00000 74 A47 0.00743 -0.00559 0.000001000.00000 75 A48 0.00375 0.00222 0.000001000.00000 76 A49 0.00125 -0.00928 0.000001000.00000 77 A50 -0.00975 0.00915 0.000001000.00000 78 A51 -0.00581 -0.00835 0.000001000.00000 79 A52 0.00873 -0.00237 0.000001000.00000 80 A53 -0.00077 -0.00453 0.000001000.00000 81 A54 0.00534 0.01499 0.000001000.00000 82 A55 0.00371 -0.00912 0.000001000.00000 83 A56 -0.13992 0.10019 0.000001000.00000 84 A57 -0.09344 0.06673 0.000001000.00000 85 D1 0.02607 -0.05430 0.000001000.00000 86 D2 0.07711 -0.09482 0.000001000.00000 87 D3 0.12933 -0.10148 0.000001000.00000 88 D4 0.18037 -0.14200 0.000001000.00000 89 D5 -0.03111 0.01930 0.000001000.00000 90 D6 0.01994 -0.02122 0.000001000.00000 91 D7 -0.02451 0.04546 0.000001000.00000 92 D8 -0.00815 0.06758 0.000001000.00000 93 D9 -0.04880 0.05837 0.000001000.00000 94 D10 -0.00599 0.02607 0.000001000.00000 95 D11 0.01038 0.04819 0.000001000.00000 96 D12 -0.03027 0.03898 0.000001000.00000 97 D13 -0.02417 0.02529 0.000001000.00000 98 D14 -0.00780 0.04741 0.000001000.00000 99 D15 -0.04845 0.03820 0.000001000.00000 100 D16 -0.15758 0.10630 0.000001000.00000 101 D17 -0.15353 0.09103 0.000001000.00000 102 D18 -0.15759 0.10483 0.000001000.00000 103 D19 -0.07417 0.05658 0.000001000.00000 104 D20 -0.07013 0.04130 0.000001000.00000 105 D21 -0.07419 0.05510 0.000001000.00000 106 D22 0.00184 -0.00784 0.000001000.00000 107 D23 0.00588 -0.02312 0.000001000.00000 108 D24 0.00183 -0.00932 0.000001000.00000 109 D25 0.02207 0.00059 0.000001000.00000 110 D26 0.06282 -0.05599 0.000001000.00000 111 D27 -0.02673 0.04036 0.000001000.00000 112 D28 0.01401 -0.01622 0.000001000.00000 113 D29 -0.03557 0.02230 0.000001000.00000 114 D30 -0.13256 0.08515 0.000001000.00000 115 D31 0.03154 -0.04199 0.000001000.00000 116 D32 -0.03647 0.02275 0.000001000.00000 117 D33 -0.07893 0.08106 0.000001000.00000 118 D34 -0.17592 0.14390 0.000001000.00000 119 D35 -0.01182 0.01676 0.000001000.00000 120 D36 -0.07983 0.08150 0.000001000.00000 121 D37 -0.01625 0.00164 0.000001000.00000 122 D38 -0.01207 0.02067 0.000001000.00000 123 D39 0.00262 -0.00202 0.000001000.00000 124 D40 -0.03403 0.01362 0.000001000.00000 125 D41 -0.02985 0.03264 0.000001000.00000 126 D42 -0.01516 0.00995 0.000001000.00000 127 D43 -0.02078 0.01566 0.000001000.00000 128 D44 -0.01660 0.03469 0.000001000.00000 129 D45 -0.00192 0.01200 0.000001000.00000 130 D46 0.08875 -0.06605 0.000001000.00000 131 D47 0.07583 -0.07157 0.000001000.00000 132 D48 0.08219 -0.08798 0.000001000.00000 133 D49 -0.00310 -0.00312 0.000001000.00000 134 D50 -0.01602 -0.00864 0.000001000.00000 135 D51 -0.00966 -0.02505 0.000001000.00000 136 D52 -0.07310 0.05508 0.000001000.00000 137 D53 -0.08603 0.04956 0.000001000.00000 138 D54 -0.07966 0.03316 0.000001000.00000 139 D55 -0.00865 0.01227 0.000001000.00000 140 D56 -0.02157 0.00675 0.000001000.00000 141 D57 -0.01520 -0.00966 0.000001000.00000 142 D58 0.00252 -0.00183 0.000001000.00000 143 D59 0.00834 -0.00267 0.000001000.00000 144 D60 -0.01318 0.02257 0.000001000.00000 145 D61 -0.03902 0.00949 0.000001000.00000 146 D62 -0.03487 0.03746 0.000001000.00000 147 D63 -0.02420 -0.02132 0.000001000.00000 148 D64 -0.02005 0.00665 0.000001000.00000 149 D65 -0.20671 0.16613 0.000001000.00000 150 D66 -0.20257 0.19410 0.000001000.00000 151 D67 0.01731 -0.02832 0.000001000.00000 152 D68 0.03095 -0.05649 0.000001000.00000 153 D69 -0.13355 0.08172 0.000001000.00000 154 D70 -0.00708 0.08303 0.000001000.00000 155 D71 0.00656 0.05486 0.000001000.00000 156 D72 -0.15794 0.19306 0.000001000.00000 157 D73 -0.01086 0.12948 0.000001000.00000 158 D74 0.16944 -0.10821 0.000001000.00000 159 D75 0.18308 -0.13638 0.000001000.00000 160 D76 0.01858 0.00183 0.000001000.00000 161 D77 0.16566 -0.06176 0.000001000.00000 162 D78 0.10411 -0.17079 0.000001000.00000 163 D79 -0.09666 0.04216 0.000001000.00000 164 D80 0.03282 -0.02267 0.000001000.00000 165 D81 0.02919 -0.04749 0.000001000.00000 166 D82 -0.02867 0.05577 0.000001000.00000 167 D83 -0.02522 0.02076 0.000001000.00000 168 D84 0.02122 -0.11609 0.000001000.00000 169 D85 0.01379 -0.06798 0.000001000.00000 170 D86 0.19406 -0.20475 0.000001000.00000 171 D87 0.03350 -0.22217 0.000001000.00000 172 D88 0.01727 -0.07799 0.000001000.00000 173 D89 0.00983 -0.02988 0.000001000.00000 174 D90 0.19010 -0.16665 0.000001000.00000 175 D91 0.02955 -0.18407 0.000001000.00000 176 D92 -0.03615 0.01658 0.000001000.00000 177 D93 -0.04449 0.15497 0.000001000.00000 178 D94 -0.17889 0.11564 0.000001000.00000 179 D95 0.04935 -0.02641 0.000001000.00000 180 D96 0.06512 -0.01883 0.000001000.00000 181 D97 0.05775 -0.01427 0.000001000.00000 182 D98 0.03940 0.00098 0.000001000.00000 183 D99 0.05517 0.00857 0.000001000.00000 184 D100 0.04780 0.01313 0.000001000.00000 185 D101 0.04761 -0.01229 0.000001000.00000 186 D102 0.06337 -0.00471 0.000001000.00000 187 D103 0.05601 -0.00015 0.000001000.00000 188 D104 -0.02768 0.02298 0.000001000.00000 189 D105 -0.01037 -0.00353 0.000001000.00000 190 D106 -0.01980 0.00253 0.000001000.00000 RFO step: Lambda0=1.762473973D-04 Lambda=-3.47221336D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05841749 RMS(Int)= 0.00222587 Iteration 2 RMS(Cart)= 0.00260884 RMS(Int)= 0.00076329 Iteration 3 RMS(Cart)= 0.00000421 RMS(Int)= 0.00076329 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59041 0.00418 0.00000 0.00406 0.00403 2.59444 R2 4.10365 -0.00101 0.00000 0.08623 0.08573 4.18938 R3 2.87573 -0.00093 0.00000 -0.01330 -0.01327 2.86247 R4 2.03047 -0.00008 0.00000 -0.00012 -0.00012 2.03035 R5 2.63952 -0.00470 0.00000 0.00140 0.00164 2.64116 R6 2.02605 -0.00005 0.00000 -0.00005 -0.00005 2.02600 R7 2.59344 -0.00140 0.00000 -0.01728 -0.01702 2.57642 R8 2.02595 0.00004 0.00000 0.00061 0.00061 2.02656 R9 4.29443 -0.00170 0.00000 0.03466 0.03400 4.32843 R10 2.86560 0.00147 0.00000 0.00129 0.00170 2.86730 R11 2.02970 -0.00037 0.00000 -0.00098 -0.00098 2.02872 R12 4.78884 -0.00166 0.00000 -0.05301 -0.05296 4.73588 R13 2.79179 0.00014 0.00000 0.00455 0.00456 2.79635 R14 2.60050 -0.00580 0.00000 -0.02940 -0.03043 2.57007 R15 2.01272 0.00069 0.00000 0.00178 0.00205 2.01477 R16 2.65265 -0.00364 0.00000 -0.02137 -0.02117 2.63148 R17 2.25350 -0.00317 0.00000 -0.00480 -0.00480 2.24869 R18 2.63751 -0.00394 0.00000 -0.01988 -0.01966 2.61785 R19 2.79847 0.00276 0.00000 0.01661 0.01642 2.81489 R20 2.25328 -0.00254 0.00000 -0.00309 -0.00309 2.25019 R21 2.01549 -0.00026 0.00000 0.00106 0.00106 2.01656 R22 5.08323 0.00017 0.00000 0.15495 0.15457 5.23780 R23 2.95283 -0.00169 0.00000 -0.00328 -0.00272 2.95010 R24 2.05008 -0.00151 0.00000 -0.00909 -0.00711 2.04297 R25 2.04819 0.00044 0.00000 0.00111 0.00111 2.04929 R26 2.04357 -0.00028 0.00000 -0.00067 -0.00067 2.04291 R27 2.05018 0.00045 0.00000 0.00225 0.00225 2.05243 A1 1.71926 -0.00060 0.00000 -0.00123 -0.00112 1.71813 A2 2.09933 0.00010 0.00000 -0.00127 -0.00086 2.09847 A3 2.07452 0.00014 0.00000 0.00493 0.00481 2.07933 A4 1.64702 0.00032 0.00000 -0.00249 -0.00357 1.64345 A5 1.72708 0.00010 0.00000 -0.02627 -0.02552 1.70156 A6 2.02637 -0.00016 0.00000 0.00905 0.00840 2.03477 A7 2.07259 0.00001 0.00000 0.00336 0.00262 2.07521 A8 2.09237 0.00053 0.00000 0.00270 0.00276 2.09512 A9 2.09127 -0.00064 0.00000 -0.01371 -0.01361 2.07766 A10 2.07955 -0.00024 0.00000 -0.00488 -0.00531 2.07424 A11 2.08463 0.00027 0.00000 0.00136 0.00121 2.08584 A12 2.09800 -0.00013 0.00000 -0.00316 -0.00318 2.09481 A13 1.70368 0.00052 0.00000 -0.00913 -0.00833 1.69535 A14 2.09013 0.00070 0.00000 0.02386 0.02361 2.11374 A15 2.08934 -0.00123 0.00000 -0.01445 -0.01499 2.07435 A16 2.13725 0.00083 0.00000 -0.00357 -0.00445 2.13280 A17 1.62083 -0.00019 0.00000 -0.00921 -0.01044 1.61039 A18 1.73071 0.00004 0.00000 -0.01025 -0.01011 1.72061 A19 2.03616 0.00041 0.00000 0.00221 0.00259 2.03875 A20 1.40784 -0.00041 0.00000 0.00703 0.00680 1.41463 A21 1.49080 0.00007 0.00000 -0.03085 -0.03052 1.46028 A22 1.62012 0.00066 0.00000 0.00562 0.00711 1.62723 A23 1.86285 0.00047 0.00000 0.00052 -0.00136 1.86149 A24 1.59624 -0.00023 0.00000 -0.04725 -0.04643 1.54981 A25 1.90045 -0.00262 0.00000 -0.01998 -0.01998 1.88046 A26 2.09229 0.00236 0.00000 0.03157 0.03110 2.12339 A27 2.21308 0.00005 0.00000 0.00900 0.00820 2.22128 A28 1.83317 0.00615 0.00000 0.04241 0.04224 1.87541 A29 2.30130 -0.00060 0.00000 -0.00924 -0.00921 2.29209 A30 2.14869 -0.00555 0.00000 -0.03306 -0.03302 2.11566 A31 1.94993 -0.00647 0.00000 -0.04349 -0.04335 1.90658 A32 1.84116 0.00447 0.00000 0.02917 0.02856 1.86972 A33 2.15665 -0.00572 0.00000 -0.03581 -0.03564 2.12102 A34 2.28495 0.00125 0.00000 0.00604 0.00625 2.29120 A35 1.89229 0.00018 0.00000 0.00096 0.00021 1.89250 A36 1.68966 0.00091 0.00000 -0.04640 -0.04529 1.64437 A37 1.56044 -0.00040 0.00000 -0.00483 -0.00539 1.55505 A38 1.88854 -0.00153 0.00000 -0.00873 -0.00834 1.88020 A39 2.21286 0.00000 0.00000 -0.00317 -0.00310 2.20976 A40 1.68332 0.00051 0.00000 0.07568 0.07350 1.75682 A41 2.07980 0.00135 0.00000 0.03619 0.03458 2.11438 A42 2.53402 0.00082 0.00000 -0.09028 -0.08885 2.44517 A43 0.98612 -0.00043 0.00000 -0.05212 -0.04919 0.93693 A44 1.96302 -0.00074 0.00000 -0.00058 -0.00204 1.96098 A45 1.92116 0.00023 0.00000 0.01505 0.01488 1.93603 A46 1.86952 0.00034 0.00000 -0.01232 -0.01208 1.85744 A47 1.93833 0.00036 0.00000 0.00762 0.00850 1.94683 A48 1.90230 0.00005 0.00000 -0.00726 -0.00685 1.89545 A49 1.86551 -0.00022 0.00000 -0.00377 -0.00388 1.86163 A50 1.96267 -0.00017 0.00000 0.00337 0.00139 1.96406 A51 1.93428 0.00027 0.00000 -0.00993 -0.00967 1.92462 A52 1.85604 0.00042 0.00000 0.01620 0.01700 1.87304 A53 1.94255 -0.00046 0.00000 -0.00850 -0.00786 1.93468 A54 1.89704 0.00011 0.00000 0.00699 0.00734 1.90438 A55 1.86620 -0.00012 0.00000 -0.00708 -0.00732 1.85888 A56 1.11173 -0.00009 0.00000 0.04116 0.04072 1.15245 A57 1.41981 -0.00023 0.00000 -0.04146 -0.04286 1.37695 D1 -1.13613 0.00034 0.00000 -0.00246 -0.00155 -1.13768 D2 1.75775 -0.00021 0.00000 -0.03895 -0.03833 1.71943 D3 0.61210 0.00037 0.00000 -0.00651 -0.00669 0.60541 D4 -2.77720 -0.00018 0.00000 -0.04299 -0.04347 -2.82067 D5 -2.97216 0.00054 0.00000 0.02784 0.02785 -2.94431 D6 -0.07828 -0.00001 0.00000 -0.00865 -0.00892 -0.08720 D7 1.05830 -0.00042 0.00000 -0.07305 -0.07310 0.98520 D8 -0.89302 0.00082 0.00000 -0.04496 -0.04629 -0.93931 D9 -2.97540 -0.00054 0.00000 -0.07827 -0.07865 -3.05405 D10 -1.06261 -0.00049 0.00000 -0.07097 -0.07123 -1.13384 D11 -3.01394 0.00076 0.00000 -0.04288 -0.04442 -3.05836 D12 1.18687 -0.00061 0.00000 -0.07619 -0.07678 1.11009 D13 -3.10998 -0.00041 0.00000 -0.07532 -0.07504 3.09816 D14 1.22188 0.00084 0.00000 -0.04723 -0.04823 1.17365 D15 -0.86050 -0.00053 0.00000 -0.08054 -0.08059 -0.94109 D16 -0.52052 0.00024 0.00000 -0.05508 -0.05498 -0.57550 D17 -2.69194 0.00014 0.00000 -0.07590 -0.07602 -2.76796 D18 1.56917 0.00008 0.00000 -0.07241 -0.07231 1.49686 D19 1.26839 -0.00025 0.00000 -0.05832 -0.05867 1.20972 D20 -0.90304 -0.00036 0.00000 -0.07915 -0.07971 -0.98274 D21 -2.92511 -0.00041 0.00000 -0.07565 -0.07599 -3.00111 D22 3.05204 0.00000 0.00000 -0.08760 -0.08788 2.96416 D23 0.88062 -0.00010 0.00000 -0.10842 -0.10892 0.77170 D24 -1.14146 -0.00015 0.00000 -0.10493 -0.10521 -1.24666 D25 -0.04072 0.00016 0.00000 0.02199 0.02210 -0.01862 D26 2.88262 -0.00039 0.00000 -0.01259 -0.01277 2.86985 D27 -2.93477 0.00054 0.00000 0.05607 0.05616 -2.87861 D28 -0.01142 0.00000 0.00000 0.02149 0.02128 0.00986 D29 1.11797 -0.00031 0.00000 0.01369 0.01270 1.13067 D30 -0.58777 -0.00054 0.00000 0.02484 0.02519 -0.56258 D31 2.95308 -0.00030 0.00000 -0.00845 -0.00851 2.94457 D32 1.12561 -0.00003 0.00000 0.04930 0.04871 1.17432 D33 -1.80367 0.00019 0.00000 0.04797 0.04720 -1.75647 D34 2.77377 -0.00004 0.00000 0.05912 0.05969 2.83346 D35 0.03144 0.00020 0.00000 0.02583 0.02599 0.05743 D36 -1.79603 0.00047 0.00000 0.08358 0.08321 -1.71282 D37 1.03164 -0.00292 0.00000 -0.09995 -0.10007 0.93156 D38 -0.90023 -0.00045 0.00000 -0.08082 -0.08113 -0.98136 D39 3.12626 -0.00054 0.00000 -0.07135 -0.07158 3.05468 D40 3.13533 -0.00218 0.00000 -0.07861 -0.07901 3.05632 D41 1.20347 0.00029 0.00000 -0.05948 -0.06007 1.14339 D42 -1.05323 0.00021 0.00000 -0.05001 -0.05052 -1.10375 D43 -1.09546 -0.00179 0.00000 -0.07971 -0.07979 -1.17525 D44 -3.02732 0.00068 0.00000 -0.06058 -0.06085 -3.08817 D45 0.99917 0.00059 0.00000 -0.05111 -0.05130 0.94787 D46 0.60795 0.00095 0.00000 -0.08395 -0.08419 0.52376 D47 2.79467 0.00042 0.00000 -0.10032 -0.10088 2.69379 D48 -1.46641 0.00065 0.00000 -0.10463 -0.10500 -1.57142 D49 -1.14529 0.00036 0.00000 -0.07164 -0.07168 -1.21697 D50 1.04143 -0.00018 0.00000 -0.08800 -0.08837 0.95306 D51 3.06353 0.00005 0.00000 -0.09231 -0.09250 2.97103 D52 -2.92108 0.00035 0.00000 -0.05557 -0.05519 -2.97627 D53 -0.73435 -0.00018 0.00000 -0.07194 -0.07188 -0.80624 D54 1.28774 0.00005 0.00000 -0.07625 -0.07601 1.21174 D55 -1.52434 0.00010 0.00000 -0.08776 -0.08726 -1.61159 D56 0.66239 -0.00043 0.00000 -0.10413 -0.10395 0.55844 D57 2.68448 -0.00020 0.00000 -0.10844 -0.10808 2.57641 D58 -0.01801 -0.00064 0.00000 -0.08380 -0.08395 -0.10196 D59 2.06659 0.00008 0.00000 -0.05136 -0.05215 2.01444 D60 -2.15717 0.00056 0.00000 -0.04328 -0.04366 -2.20083 D61 -1.81488 -0.00007 0.00000 -0.01601 -0.01537 -1.83025 D62 1.31885 0.00004 0.00000 -0.00128 -0.00024 1.31861 D63 0.08329 0.00024 0.00000 -0.01669 -0.01756 0.06573 D64 -3.06616 0.00035 0.00000 -0.00196 -0.00243 -3.06859 D65 2.83974 -0.00038 0.00000 0.03277 0.03226 2.87200 D66 -0.30971 -0.00026 0.00000 0.04750 0.04739 -0.26232 D67 -0.08514 -0.00049 0.00000 0.08066 0.08005 -0.00509 D68 1.72917 -0.00004 0.00000 0.02468 0.02555 1.75472 D69 -1.89358 -0.00011 0.00000 0.08803 0.08877 -1.80481 D70 -1.81387 -0.00047 0.00000 0.08135 0.07979 -1.73408 D71 0.00044 -0.00001 0.00000 0.02537 0.02528 0.02573 D72 2.66088 -0.00009 0.00000 0.08873 0.08851 2.74939 D73 -2.70637 -0.00022 0.00000 0.08602 0.08610 -2.62027 D74 1.74670 -0.00038 0.00000 0.02195 0.02050 1.76720 D75 -2.72218 0.00008 0.00000 -0.03403 -0.03401 -2.75618 D76 -0.06174 0.00000 0.00000 0.02932 0.02922 -0.03252 D77 0.85419 -0.00013 0.00000 0.02662 0.02681 0.88100 D78 1.64236 0.00078 0.00000 -0.01871 -0.01820 1.62416 D79 -1.95921 -0.00043 0.00000 0.03501 0.03695 -1.92226 D80 -0.14180 0.00014 0.00000 0.00435 0.00508 -0.13672 D81 3.00678 0.00002 0.00000 -0.00884 -0.00830 2.99849 D82 0.14257 -0.00029 0.00000 0.00941 0.00893 0.15150 D83 -3.02713 0.00012 0.00000 -0.01037 -0.01096 -3.03808 D84 1.86974 -0.00004 0.00000 -0.04408 -0.04359 1.82615 D85 -0.08467 -0.00019 0.00000 -0.02414 -0.02440 -0.10907 D86 -2.78791 0.00023 0.00000 -0.07045 -0.07223 -2.86014 D87 2.23397 -0.00093 0.00000 -0.01574 -0.01765 2.21632 D88 -1.24086 -0.00034 0.00000 -0.02137 -0.02014 -1.26100 D89 3.08791 -0.00050 0.00000 -0.00143 -0.00095 3.08697 D90 0.38467 -0.00008 0.00000 -0.04774 -0.04878 0.33589 D91 -0.87664 -0.00123 0.00000 0.00698 0.00580 -0.87084 D92 1.32297 -0.00023 0.00000 -0.08867 -0.08938 1.23359 D93 -1.04198 0.00099 0.00000 -0.08511 -0.08199 -1.12396 D94 -2.68458 -0.00044 0.00000 -0.12957 -0.13209 -2.81667 D95 -0.06695 -0.00005 0.00000 0.09659 0.09613 0.02919 D96 -2.24915 0.00008 0.00000 0.11378 0.11387 -2.13528 D97 1.98324 0.00044 0.00000 0.12309 0.12291 2.10615 D98 2.09497 -0.00003 0.00000 0.12167 0.12078 2.21575 D99 -0.08723 0.00011 0.00000 0.13886 0.13851 0.05129 D100 -2.13802 0.00046 0.00000 0.14817 0.14756 -1.99047 D101 -2.13750 -0.00005 0.00000 0.11709 0.11680 -2.02071 D102 1.96348 0.00008 0.00000 0.13428 0.13453 2.09801 D103 -0.08732 0.00044 0.00000 0.14359 0.14358 0.05626 D104 0.69362 0.00001 0.00000 0.04943 0.04923 0.74285 D105 -1.49198 0.00054 0.00000 0.03372 0.03448 -1.45750 D106 2.71822 0.00041 0.00000 0.04053 0.04039 2.75862 Item Value Threshold Converged? Maximum Force 0.006465 0.000450 NO RMS Force 0.001393 0.000300 NO Maximum Displacement 0.281892 0.001800 NO RMS Displacement 0.058415 0.001200 NO Predicted change in Energy=-2.476914D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.700576 1.560365 -0.158066 2 6 0 -2.627953 0.861052 1.021168 3 6 0 -2.712033 -0.533608 0.985698 4 6 0 -2.885502 -1.151721 -0.217072 5 6 0 -0.883609 -0.536417 -1.144565 6 6 0 -0.098632 -1.064558 -0.006768 7 8 0 0.331276 0.025402 0.745751 8 6 0 0.025951 1.195545 0.070012 9 6 0 -0.829860 0.821462 -1.090370 10 6 0 -3.586449 1.067695 -1.283667 11 6 0 -3.674055 -0.490226 -1.331900 12 1 0 -2.455335 2.606410 -0.161892 13 1 0 -2.253475 1.337539 1.905565 14 1 0 -2.410684 -1.102954 1.843077 15 1 0 -2.767555 -2.217272 -0.273696 16 1 0 -1.116317 -1.140043 -1.992033 17 8 0 0.183472 -2.178128 0.303678 18 8 0 0.389610 2.257302 0.467890 19 1 0 -0.986791 1.497422 -1.901042 20 1 0 -3.268760 1.477038 -2.232494 21 1 0 -4.577127 1.464035 -1.090069 22 1 0 -3.349823 -0.864257 -2.292974 23 1 0 -4.711129 -0.791814 -1.217298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372919 0.000000 3 C 2.386011 1.397642 0.000000 4 C 2.719024 2.377147 1.363382 0.000000 5 C 2.944664 3.112243 2.807341 2.290506 0.000000 6 C 3.699084 3.340972 2.845481 2.796153 1.479765 7 O 3.516407 3.087264 3.103513 3.558132 2.316221 8 C 2.760265 2.838976 3.365264 3.750818 2.302648 9 C 2.216923 2.773680 3.112691 2.980229 1.360022 10 C 1.514752 2.504732 2.911836 2.560227 3.146088 11 C 2.555479 2.908129 2.509707 1.517311 2.797109 12 H 1.074415 2.115586 3.352994 3.783073 3.648744 13 H 2.123234 1.072116 2.134859 3.331886 3.832954 14 H 3.343931 2.140107 1.072411 2.114721 3.402782 15 H 3.780000 3.342490 2.103302 1.073553 2.670757 16 H 3.628432 3.920307 3.432340 2.506120 1.066171 17 O 4.744183 4.201847 3.399050 3.277696 2.435423 18 O 3.229054 3.370655 4.204461 4.776712 3.467847 19 H 2.445197 3.411406 3.928716 3.668627 2.172419 20 H 2.152447 3.372890 3.835283 3.334544 3.305531 21 H 2.097464 2.936017 3.431903 3.235104 4.200816 22 H 3.295171 3.805435 3.356456 2.146532 2.740171 23 H 3.270634 3.475963 2.986008 2.112557 3.836721 6 7 8 9 10 6 C 0.000000 7 O 1.392522 0.000000 8 C 2.264836 1.385309 0.000000 9 C 2.294767 2.313716 1.489576 0.000000 10 C 4.282738 4.533594 3.859822 2.774307 0.000000 11 C 3.856097 4.541495 4.300840 3.141387 1.561128 12 H 4.365103 3.905204 2.863756 2.586558 2.214823 13 H 3.751058 3.122148 2.930051 3.356880 3.467108 14 H 2.961247 3.161590 3.789992 3.848050 3.983801 15 H 2.919444 3.958738 4.423701 3.695338 3.532936 16 H 2.232187 3.308965 3.318400 2.177742 3.387837 17 O 1.189957 2.252292 3.385422 3.459444 5.221813 18 O 3.390934 2.249886 1.190749 2.444773 4.504682 19 H 3.307694 3.302976 2.236477 1.067117 2.706296 20 H 4.632848 4.892591 4.029379 2.771726 1.081091 21 H 5.255877 5.434365 4.754598 3.801962 1.084440 22 H 3.979586 4.855495 4.606771 3.261614 2.192518 23 H 4.776495 5.472408 5.295912 4.205119 2.174186 11 12 13 14 15 11 C 0.000000 12 H 3.527514 0.000000 13 H 3.979944 2.434166 0.000000 14 H 3.471602 4.216785 2.446350 0.000000 15 H 2.219059 4.835069 4.201207 2.418633 0.000000 16 H 2.720306 4.379304 4.756345 4.047818 2.615281 17 O 4.517150 5.483782 4.567786 3.202404 3.007234 18 O 5.225087 2.934658 3.146231 4.585205 5.526251 19 H 3.390584 2.532018 4.015010 4.775757 4.429259 20 H 2.201241 2.494901 4.263074 4.899278 4.211415 21 H 2.166369 2.582351 3.793308 4.459400 4.182467 22 H 1.081060 4.169791 4.865966 4.248044 2.499434 23 H 1.086099 4.213124 4.508490 3.841191 2.588396 16 17 18 19 20 16 H 0.000000 17 O 2.835024 0.000000 18 O 4.456567 4.443253 0.000000 19 H 2.642211 4.442969 2.843191 0.000000 20 H 3.397049 5.631191 4.613519 2.306005 0.000000 21 H 4.424022 6.153957 5.265453 3.680939 1.736988 22 H 2.270501 4.577448 5.599095 3.363787 2.343478 23 H 3.693799 5.309647 6.176934 4.424794 2.873802 21 22 23 21 H 0.000000 22 H 2.893821 0.000000 23 H 2.263404 1.736514 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 1.229352 -1.362460 0.307309 2 6 0 0.797126 -0.701585 1.430399 3 6 0 0.818174 0.695851 1.441918 4 6 0 1.288061 1.355665 0.345258 5 6 0 -0.343972 0.681283 -1.113541 6 6 0 -1.439527 1.141496 -0.231686 7 8 0 -2.006786 0.012454 0.353632 8 6 0 -1.467801 -1.123161 -0.228566 9 6 0 -0.342959 -0.678651 -1.098035 10 6 0 2.367460 -0.799233 -0.518498 11 6 0 2.387306 0.761767 -0.515659 12 1 0 1.047257 -2.417612 0.218626 13 1 0 0.215833 -1.219426 2.167536 14 1 0 0.262449 1.226375 2.190102 15 1 0 1.137574 2.416286 0.274885 16 1 0 0.084723 1.318859 -1.852755 17 8 0 -1.851898 2.232257 0.005353 18 8 0 -1.874353 -2.210839 0.035168 19 1 0 0.066553 -1.323274 -1.843354 20 1 0 2.346778 -1.194187 -1.524650 21 1 0 3.283771 -1.157652 -0.062515 22 1 0 2.324729 1.149187 -1.522973 23 1 0 3.335314 1.104635 -0.111514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2437505 0.8940694 0.6764587 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.5254951502 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.015584 0.002669 0.004209 Ang= 1.87 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.609395357 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002844677 0.000767427 0.007709332 2 6 0.002848225 0.006298411 -0.004739679 3 6 -0.000703034 -0.001985207 -0.001303457 4 6 -0.002780063 -0.002823186 0.000434082 5 6 0.002409879 -0.001132807 0.002381057 6 6 0.003781502 -0.009760136 0.001177352 7 8 -0.005135696 -0.001114683 -0.009265658 8 6 -0.004329685 0.009726964 0.005037598 9 6 0.007753358 0.002548448 -0.001203565 10 6 -0.002124547 -0.001123668 0.001897395 11 6 0.000816536 -0.000119461 -0.001186093 12 1 -0.000220080 -0.000175787 0.000459541 13 1 -0.000895311 0.000991774 -0.000011758 14 1 -0.000497437 0.000172667 0.000013381 15 1 0.000140062 -0.000354942 -0.001157882 16 1 0.000434285 -0.000427032 0.002509508 17 8 -0.000945345 -0.006312680 -0.000785616 18 8 0.001431912 0.004852437 -0.003557384 19 1 0.000593969 0.000202552 0.002365903 20 1 0.000591666 -0.000668814 -0.000546136 21 1 -0.000666582 0.000139260 -0.000429714 22 1 -0.000409633 -0.000400313 -0.000576915 23 1 0.000750694 0.000698777 0.000778707 ------------------------------------------------------------------- Cartesian Forces: Max 0.009760136 RMS 0.003221294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009608481 RMS 0.001933129 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 --- -0.01619 -0.00109 0.01287 0.01390 0.01496 Eigenvalues --- 0.01882 0.01945 0.02212 0.02245 0.02477 Eigenvalues --- 0.03134 0.03726 0.03802 0.04044 0.04228 Eigenvalues --- 0.04317 0.04684 0.04738 0.05145 0.05816 Eigenvalues --- 0.05960 0.06059 0.06745 0.06970 0.07575 Eigenvalues --- 0.07871 0.07992 0.08853 0.09481 0.09985 Eigenvalues --- 0.10276 0.11503 0.11831 0.13496 0.15133 Eigenvalues --- 0.15546 0.17555 0.20641 0.24094 0.25004 Eigenvalues --- 0.25511 0.26565 0.29359 0.30770 0.32123 Eigenvalues --- 0.33360 0.35335 0.35399 0.35554 0.35708 Eigenvalues --- 0.36422 0.36424 0.36688 0.36987 0.36988 Eigenvalues --- 0.37318 0.37402 0.38252 0.42389 0.42773 Eigenvalues --- 0.44620 1.11266 1.113911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D86 D72 D66 1 0.37618 0.36301 -0.21034 0.20028 0.19247 D87 D90 D91 D65 D78 1 -0.19172 -0.18856 -0.16994 0.16943 -0.16800 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06721 -0.06371 0.00307 -0.01619 2 R2 -0.29801 0.37618 -0.00104 -0.00109 3 R3 0.02027 -0.01618 -0.00057 0.01287 4 R4 0.00255 0.00090 0.00035 0.01390 5 R5 -0.04829 0.07261 -0.00064 0.01496 6 R6 -0.00059 0.00164 -0.00016 0.01882 7 R7 0.06905 -0.04825 -0.00033 0.01945 8 R8 -0.00070 0.00049 0.00159 0.02212 9 R9 -0.33253 0.36301 -0.00097 0.02245 10 R10 0.02158 -0.01520 -0.00142 0.02477 11 R11 0.00285 0.00038 -0.00114 0.03134 12 R12 -0.04076 0.15792 0.00127 0.03726 13 R13 0.01344 0.00294 0.00107 0.03802 14 R14 0.08577 -0.03870 -0.00079 0.04044 15 R15 0.01342 -0.00393 -0.00008 0.04228 16 R16 -0.00456 -0.00832 0.00103 0.04317 17 R17 0.00008 0.00255 0.00046 0.04684 18 R18 0.00032 -0.00552 0.00080 0.04738 19 R19 0.01296 0.00534 -0.00125 0.05145 20 R20 -0.00019 0.00152 0.00116 0.05816 21 R21 0.00689 0.00533 0.00177 0.05960 22 R22 0.11160 0.15792 0.00042 0.06059 23 R23 0.00362 0.00092 -0.00013 0.06745 24 R24 0.01189 -0.00625 -0.00026 0.06970 25 R25 -0.00120 -0.00175 -0.00047 0.07575 26 R26 0.00114 0.00301 -0.00032 0.07871 27 R27 -0.00229 -0.00093 0.00109 0.07992 28 A1 0.03776 -0.03099 0.00017 0.08853 29 A2 -0.03994 0.02644 0.00211 0.09481 30 A3 -0.01756 0.00045 0.00230 0.09985 31 A4 0.07593 -0.02788 -0.00126 0.10276 32 A5 0.03789 -0.04955 0.00081 0.11503 33 A6 -0.00252 0.01631 -0.00010 0.11831 34 A7 -0.01405 0.00859 0.00014 0.13496 35 A8 0.00494 -0.00654 -0.00036 0.15133 36 A9 0.02282 -0.01078 0.00034 0.15546 37 A10 -0.01615 0.00892 -0.00014 0.17555 38 A11 0.02209 -0.01752 0.00877 0.20641 39 A12 0.00460 -0.00505 -0.00613 0.24094 40 A13 0.05113 -0.03833 0.00172 0.25004 41 A14 -0.03908 0.02540 -0.00496 0.25511 42 A15 -0.01130 0.00442 -0.01349 0.26565 43 A16 0.06037 -0.05687 -0.00258 0.29359 44 A17 0.06425 -0.04029 0.00202 0.30770 45 A18 0.03562 -0.03658 -0.00096 0.32123 46 A19 -0.00371 0.01147 -0.00200 0.33360 47 A20 0.05721 -0.02466 0.00147 0.35335 48 A21 0.03140 -0.02866 -0.00090 0.35399 49 A22 0.02184 -0.09481 0.00051 0.35554 50 A23 0.00693 0.00660 0.00067 0.35708 51 A24 0.13837 -0.09181 -0.00014 0.36422 52 A25 -0.00862 0.01949 0.00020 0.36424 53 A26 0.00696 -0.00088 -0.00084 0.36688 54 A27 -0.06217 0.04631 0.00033 0.36987 55 A28 0.00667 -0.01776 -0.00004 0.36988 56 A29 -0.00951 -0.00065 -0.00406 0.37318 57 A30 0.00283 0.01827 -0.00682 0.37402 58 A31 0.01447 0.00501 0.00141 0.38252 59 A32 0.01221 -0.00583 -0.00089 0.42389 60 A33 0.00017 0.01672 -0.00164 0.42773 61 A34 -0.01200 -0.01192 0.01442 0.44620 62 A35 0.00631 -0.03810 -0.00082 1.11266 63 A36 0.02460 -0.02767 0.00671 1.11391 64 A37 0.13729 -0.06945 0.000001000.00000 65 A38 -0.01957 -0.00806 0.000001000.00000 66 A39 -0.07579 0.04574 0.000001000.00000 67 A40 0.00398 -0.01759 0.000001000.00000 68 A41 0.02277 0.02148 0.000001000.00000 69 A42 0.02841 -0.04846 0.000001000.00000 70 A43 0.09247 -0.02031 0.000001000.00000 71 A44 -0.01947 0.01753 0.000001000.00000 72 A45 -0.00455 0.01760 0.000001000.00000 73 A46 0.01091 -0.02034 0.000001000.00000 74 A47 0.00898 -0.00982 0.000001000.00000 75 A48 0.00507 0.00072 0.000001000.00000 76 A49 0.00049 -0.00802 0.000001000.00000 77 A50 -0.00773 0.00827 0.000001000.00000 78 A51 -0.00480 -0.00856 0.000001000.00000 79 A52 0.00482 0.00038 0.000001000.00000 80 A53 0.00038 -0.00354 0.000001000.00000 81 A54 0.00282 0.01303 0.000001000.00000 82 A55 0.00553 -0.01014 0.000001000.00000 83 A56 -0.14691 0.10930 0.000001000.00000 84 A57 -0.08485 0.04866 0.000001000.00000 85 D1 0.02644 -0.05585 0.000001000.00000 86 D2 0.08424 -0.09204 0.000001000.00000 87 D3 0.12963 -0.10134 0.000001000.00000 88 D4 0.18743 -0.13753 0.000001000.00000 89 D5 -0.03624 0.02136 0.000001000.00000 90 D6 0.02156 -0.01483 0.000001000.00000 91 D7 -0.00904 0.01501 0.000001000.00000 92 D8 0.00128 0.04192 0.000001000.00000 93 D9 -0.03272 0.02643 0.000001000.00000 94 D10 0.00872 -0.00058 0.000001000.00000 95 D11 0.01904 0.02633 0.000001000.00000 96 D12 -0.01496 0.01083 0.000001000.00000 97 D13 -0.00856 -0.00456 0.000001000.00000 98 D14 0.00176 0.02236 0.000001000.00000 99 D15 -0.03224 0.00686 0.000001000.00000 100 D16 -0.14607 0.07571 0.000001000.00000 101 D17 -0.13952 0.06157 0.000001000.00000 102 D18 -0.14395 0.07361 0.000001000.00000 103 D19 -0.06326 0.02756 0.000001000.00000 104 D20 -0.05671 0.01343 0.000001000.00000 105 D21 -0.06113 0.02546 0.000001000.00000 106 D22 0.01884 -0.04030 0.000001000.00000 107 D23 0.02539 -0.05443 0.000001000.00000 108 D24 0.02096 -0.04240 0.000001000.00000 109 D25 0.01811 0.01428 0.000001000.00000 110 D26 0.06497 -0.04636 0.000001000.00000 111 D27 -0.03624 0.04945 0.000001000.00000 112 D28 0.01063 -0.01119 0.000001000.00000 113 D29 -0.03698 0.02191 0.000001000.00000 114 D30 -0.13717 0.08846 0.000001000.00000 115 D31 0.03238 -0.04274 0.000001000.00000 116 D32 -0.04368 0.03235 0.000001000.00000 117 D33 -0.08666 0.08470 0.000001000.00000 118 D34 -0.18685 0.15125 0.000001000.00000 119 D35 -0.01731 0.02005 0.000001000.00000 120 D36 -0.09336 0.09514 0.000001000.00000 121 D37 0.00367 -0.02043 0.000001000.00000 122 D38 0.00425 -0.01012 0.000001000.00000 123 D39 0.01826 -0.02718 0.000001000.00000 124 D40 -0.01863 -0.00632 0.000001000.00000 125 D41 -0.01805 0.00400 0.000001000.00000 126 D42 -0.00404 -0.01307 0.000001000.00000 127 D43 -0.00575 -0.00683 0.000001000.00000 128 D44 -0.00517 0.00349 0.000001000.00000 129 D45 0.00883 -0.01358 0.000001000.00000 130 D46 0.10456 -0.09935 0.000001000.00000 131 D47 0.09579 -0.10438 0.000001000.00000 132 D48 0.10254 -0.12069 0.000001000.00000 133 D49 0.01023 -0.03295 0.000001000.00000 134 D50 0.00145 -0.03799 0.000001000.00000 135 D51 0.00820 -0.05430 0.000001000.00000 136 D52 -0.06301 0.02780 0.000001000.00000 137 D53 -0.07179 0.02277 0.000001000.00000 138 D54 -0.06504 0.00646 0.000001000.00000 139 D55 0.00557 -0.02181 0.000001000.00000 140 D56 -0.00321 -0.02685 0.000001000.00000 141 D57 0.00354 -0.04316 0.000001000.00000 142 D58 0.01821 -0.02875 0.000001000.00000 143 D59 0.02002 -0.02539 0.000001000.00000 144 D60 -0.00345 -0.00145 0.000001000.00000 145 D61 -0.03524 0.00284 0.000001000.00000 146 D62 -0.03345 0.02587 0.000001000.00000 147 D63 -0.02152 -0.02070 0.000001000.00000 148 D64 -0.01973 0.00234 0.000001000.00000 149 D65 -0.21196 0.16943 0.000001000.00000 150 D66 -0.21017 0.19247 0.000001000.00000 151 D67 0.00380 0.00250 0.000001000.00000 152 D68 0.02607 -0.04665 0.000001000.00000 153 D69 -0.14753 0.10458 0.000001000.00000 154 D70 -0.01993 0.09819 0.000001000.00000 155 D71 0.00234 0.04904 0.000001000.00000 156 D72 -0.17126 0.20028 0.000001000.00000 157 D73 -0.02336 0.14477 0.000001000.00000 158 D74 0.16616 -0.09352 0.000001000.00000 159 D75 0.18843 -0.14267 0.000001000.00000 160 D76 0.01484 0.00857 0.000001000.00000 161 D77 0.16274 -0.04694 0.000001000.00000 162 D78 0.11105 -0.16800 0.000001000.00000 163 D79 -0.10402 0.05335 0.000001000.00000 164 D80 0.03137 -0.01920 0.000001000.00000 165 D81 0.02974 -0.03950 0.000001000.00000 166 D82 -0.02870 0.04938 0.000001000.00000 167 D83 -0.02190 0.02919 0.000001000.00000 168 D84 0.02938 -0.11409 0.000001000.00000 169 D85 0.01745 -0.06150 0.000001000.00000 170 D86 0.20721 -0.21034 0.000001000.00000 171 D87 0.03265 -0.19172 0.000001000.00000 172 D88 0.02108 -0.09232 0.000001000.00000 173 D89 0.00916 -0.03972 0.000001000.00000 174 D90 0.19892 -0.18856 0.000001000.00000 175 D91 0.02436 -0.16994 0.000001000.00000 176 D92 -0.01879 -0.01715 0.000001000.00000 177 D93 -0.02606 0.10422 0.000001000.00000 178 D94 -0.15025 0.06225 0.000001000.00000 179 D95 0.03108 0.01644 0.000001000.00000 180 D96 0.04280 0.02423 0.000001000.00000 181 D97 0.03415 0.03078 0.000001000.00000 182 D98 0.01697 0.04574 0.000001000.00000 183 D99 0.02870 0.05353 0.000001000.00000 184 D100 0.02004 0.06008 0.000001000.00000 185 D101 0.02593 0.03067 0.000001000.00000 186 D102 0.03765 0.03845 0.000001000.00000 187 D103 0.02900 0.04500 0.000001000.00000 188 D104 -0.03995 0.03964 0.000001000.00000 189 D105 -0.01764 0.01053 0.000001000.00000 190 D106 -0.02905 0.01999 0.000001000.00000 RFO step: Lambda0=5.625368182D-04 Lambda=-3.22488535D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.997 Iteration 1 RMS(Cart)= 0.06146009 RMS(Int)= 0.00283191 Iteration 2 RMS(Cart)= 0.00321651 RMS(Int)= 0.00134596 Iteration 3 RMS(Cart)= 0.00000822 RMS(Int)= 0.00134594 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00134594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59444 -0.00547 0.00000 -0.00253 -0.00206 2.59238 R2 4.18938 0.00341 0.00000 -0.05151 -0.05307 4.13631 R3 2.86247 0.00122 0.00000 0.00741 0.00734 2.86981 R4 2.03035 -0.00022 0.00000 -0.00161 -0.00161 2.02874 R5 2.64116 0.00565 0.00000 -0.00821 -0.00760 2.63356 R6 2.02600 0.00012 0.00000 -0.00007 -0.00007 2.02593 R7 2.57642 0.00113 0.00000 0.01599 0.01612 2.59254 R8 2.02656 -0.00022 0.00000 -0.00084 -0.00084 2.02572 R9 4.32843 0.00131 0.00000 -0.11493 -0.11515 4.21328 R10 2.86730 -0.00085 0.00000 0.00385 0.00606 2.87336 R11 2.02872 0.00043 0.00000 0.00177 0.00177 2.03049 R12 4.73588 0.00022 0.00000 -0.12666 -0.12639 4.60949 R13 2.79635 -0.00078 0.00000 -0.00550 -0.00546 2.79089 R14 2.57007 0.00845 0.00000 0.02621 0.02421 2.59428 R15 2.01477 -0.00165 0.00000 -0.00477 -0.00490 2.00987 R16 2.63148 0.00339 0.00000 0.01048 0.01092 2.64240 R17 2.24869 0.00548 0.00000 0.00558 0.00558 2.25427 R18 2.61785 0.00555 0.00000 0.02187 0.02237 2.64022 R19 2.81489 -0.00408 0.00000 -0.01951 -0.01992 2.79497 R20 2.25019 0.00358 0.00000 0.00381 0.00381 2.25400 R21 2.01656 -0.00176 0.00000 -0.01049 -0.01049 2.00607 R22 5.23780 0.00102 0.00000 0.09739 0.09550 5.33330 R23 2.95010 -0.00031 0.00000 -0.00025 0.00036 2.95046 R24 2.04297 0.00048 0.00000 0.00516 0.00960 2.05256 R25 2.04929 0.00058 0.00000 0.00424 0.00424 2.05354 R26 2.04291 0.00053 0.00000 0.00133 0.00133 2.04423 R27 2.05243 -0.00083 0.00000 -0.00283 -0.00283 2.04960 A1 1.71813 0.00034 0.00000 0.00892 0.00895 1.72709 A2 2.09847 -0.00050 0.00000 -0.01979 -0.01919 2.07928 A3 2.07933 0.00015 0.00000 0.00282 0.00258 2.08191 A4 1.64345 -0.00035 0.00000 0.00930 0.00740 1.65086 A5 1.70156 -0.00004 0.00000 0.01125 0.01253 1.71409 A6 2.03477 0.00036 0.00000 0.00524 0.00463 2.03940 A7 2.07521 0.00004 0.00000 -0.00420 -0.00523 2.06998 A8 2.09512 -0.00072 0.00000 0.00351 0.00359 2.09872 A9 2.07766 0.00096 0.00000 0.01218 0.01217 2.08983 A10 2.07424 0.00039 0.00000 0.00523 0.00415 2.07839 A11 2.08584 -0.00020 0.00000 0.00142 0.00200 2.08784 A12 2.09481 -0.00010 0.00000 -0.00534 -0.00488 2.08993 A13 1.69535 -0.00037 0.00000 0.00894 0.00944 1.70479 A14 2.11374 -0.00136 0.00000 -0.00478 -0.00530 2.10843 A15 2.07435 0.00159 0.00000 0.00536 0.00553 2.07987 A16 2.13280 -0.00075 0.00000 0.01780 0.01770 2.15050 A17 1.61039 0.00087 0.00000 0.00860 0.00738 1.61778 A18 1.72061 -0.00063 0.00000 0.00834 0.00871 1.72932 A19 2.03875 -0.00022 0.00000 -0.00998 -0.00989 2.02886 A20 1.41463 0.00119 0.00000 0.02544 0.02501 1.43965 A21 1.46028 -0.00059 0.00000 -0.02146 -0.02128 1.43900 A22 1.62723 0.00004 0.00000 0.08315 0.08651 1.71374 A23 1.86149 -0.00070 0.00000 -0.01235 -0.01570 1.84579 A24 1.54981 -0.00016 0.00000 -0.01125 -0.01113 1.53867 A25 1.88046 0.00331 0.00000 0.01382 0.01264 1.89311 A26 2.12339 -0.00292 0.00000 -0.02335 -0.02446 2.09893 A27 2.22128 -0.00024 0.00000 -0.01007 -0.00950 2.21178 A28 1.87541 -0.00833 0.00000 -0.03975 -0.03987 1.83554 A29 2.29209 0.00046 0.00000 0.00300 0.00284 2.29493 A30 2.11566 0.00787 0.00000 0.03696 0.03677 2.15243 A31 1.90658 0.00961 0.00000 0.05081 0.05141 1.95798 A32 1.86972 -0.00678 0.00000 -0.03780 -0.04007 1.82965 A33 2.12102 0.00810 0.00000 0.03847 0.03745 2.15847 A34 2.29120 -0.00124 0.00000 0.00401 0.00293 2.29413 A35 1.89250 -0.00061 0.00000 0.01914 0.01891 1.91141 A36 1.64437 -0.00113 0.00000 -0.03710 -0.03590 1.60847 A37 1.55505 0.00045 0.00000 0.02279 0.02172 1.57677 A38 1.88020 0.00229 0.00000 0.01838 0.02068 1.90088 A39 2.20976 -0.00017 0.00000 -0.01162 -0.01202 2.19774 A40 1.75682 -0.00099 0.00000 0.08500 0.08415 1.84098 A41 2.11438 -0.00176 0.00000 -0.01168 -0.01361 2.10077 A42 2.44517 -0.00151 0.00000 -0.08469 -0.08665 2.35852 A43 0.93693 0.00083 0.00000 -0.03117 -0.02840 0.90853 A44 1.96098 0.00153 0.00000 0.00045 -0.00341 1.95757 A45 1.93603 -0.00032 0.00000 -0.00869 -0.00840 1.92764 A46 1.85744 -0.00022 0.00000 0.00962 0.01058 1.86802 A47 1.94683 -0.00113 0.00000 -0.00290 -0.00031 1.94652 A48 1.89545 -0.00040 0.00000 -0.00254 -0.00160 1.89385 A49 1.86163 0.00054 0.00000 0.00510 0.00421 1.86584 A50 1.96406 0.00024 0.00000 -0.00394 -0.00528 1.95878 A51 1.92462 -0.00014 0.00000 0.00668 0.00675 1.93137 A52 1.87304 -0.00004 0.00000 0.00359 0.00423 1.87726 A53 1.93468 0.00050 0.00000 0.00659 0.00699 1.94168 A54 1.90438 -0.00073 0.00000 -0.01419 -0.01375 1.89064 A55 1.85888 0.00014 0.00000 0.00108 0.00085 1.85973 A56 1.15245 0.00057 0.00000 -0.00010 -0.00047 1.15199 A57 1.37695 0.00088 0.00000 -0.05418 -0.05601 1.32094 D1 -1.13768 -0.00070 0.00000 0.00596 0.00750 -1.13018 D2 1.71943 0.00057 0.00000 0.05326 0.05466 1.77408 D3 0.60541 -0.00103 0.00000 0.01750 0.01673 0.62213 D4 -2.82067 0.00024 0.00000 0.06479 0.06388 -2.75679 D5 -2.94431 -0.00090 0.00000 -0.01355 -0.01361 -2.95792 D6 -0.08720 0.00037 0.00000 0.03374 0.03355 -0.05365 D7 0.98520 0.00026 0.00000 -0.08721 -0.08692 0.89829 D8 -0.93931 -0.00165 0.00000 -0.09661 -0.09877 -1.03808 D9 -3.05405 0.00011 0.00000 -0.08566 -0.08549 -3.13954 D10 -1.13384 0.00079 0.00000 -0.07051 -0.07047 -1.20432 D11 -3.05836 -0.00112 0.00000 -0.07990 -0.08233 -3.14068 D12 1.11009 0.00064 0.00000 -0.06896 -0.06905 1.04104 D13 3.09816 0.00049 0.00000 -0.07928 -0.07865 3.01951 D14 1.17365 -0.00142 0.00000 -0.08867 -0.09051 1.08314 D15 -0.94109 0.00034 0.00000 -0.07773 -0.07723 -1.01832 D16 -0.57550 -0.00012 0.00000 -0.10921 -0.10856 -0.68407 D17 -2.76796 0.00046 0.00000 -0.09893 -0.09912 -2.86708 D18 1.49686 0.00012 0.00000 -0.10598 -0.10576 1.39110 D19 1.20972 -0.00004 0.00000 -0.09703 -0.09759 1.11213 D20 -0.98274 0.00055 0.00000 -0.08675 -0.08815 -1.07089 D21 -3.00111 0.00020 0.00000 -0.09380 -0.09479 -3.09589 D22 2.96416 -0.00020 0.00000 -0.07857 -0.07866 2.88550 D23 0.77170 0.00039 0.00000 -0.06829 -0.06922 0.70248 D24 -1.24666 0.00004 0.00000 -0.07534 -0.07586 -1.32252 D25 -0.01862 0.00049 0.00000 0.05105 0.05132 0.03270 D26 2.86985 0.00089 0.00000 0.05604 0.05627 2.92612 D27 -2.87861 -0.00049 0.00000 0.00563 0.00581 -2.87280 D28 0.00986 -0.00009 0.00000 0.01062 0.01076 0.02062 D29 1.13067 0.00073 0.00000 -0.01386 -0.01453 1.11615 D30 -0.56258 0.00021 0.00000 -0.02867 -0.02803 -0.59061 D31 2.94457 0.00020 0.00000 0.00269 0.00297 2.94754 D32 1.17432 0.00032 0.00000 0.01574 0.01579 1.19011 D33 -1.75647 0.00035 0.00000 -0.01989 -0.02051 -1.77697 D34 2.83346 -0.00018 0.00000 -0.03469 -0.03401 2.79945 D35 0.05743 -0.00018 0.00000 -0.00333 -0.00300 0.05442 D36 -1.71282 -0.00007 0.00000 0.00972 0.00981 -1.70301 D37 0.93156 0.00365 0.00000 -0.03283 -0.03220 0.89936 D38 -0.98136 0.00025 0.00000 -0.07346 -0.07245 -1.05381 D39 3.05468 0.00072 0.00000 -0.05598 -0.05543 2.99925 D40 3.05632 0.00238 0.00000 -0.03509 -0.03503 3.02129 D41 1.14339 -0.00102 0.00000 -0.07573 -0.07528 1.06812 D42 -1.10375 -0.00056 0.00000 -0.05824 -0.05826 -1.16201 D43 -1.17525 0.00224 0.00000 -0.04259 -0.04254 -1.21779 D44 -3.08817 -0.00116 0.00000 -0.08323 -0.08278 3.11223 D45 0.94787 -0.00070 0.00000 -0.06574 -0.06577 0.88210 D46 0.52376 -0.00093 0.00000 -0.06682 -0.06687 0.45689 D47 2.69379 -0.00021 0.00000 -0.05605 -0.05650 2.63729 D48 -1.57142 -0.00014 0.00000 -0.04926 -0.04952 -1.62094 D49 -1.21697 -0.00084 0.00000 -0.08198 -0.08173 -1.29870 D50 0.95306 -0.00012 0.00000 -0.07121 -0.07136 0.88170 D51 2.97103 -0.00005 0.00000 -0.06442 -0.06438 2.90665 D52 -2.97627 -0.00056 0.00000 -0.09452 -0.09395 -3.07022 D53 -0.80624 0.00017 0.00000 -0.08375 -0.08358 -0.88982 D54 1.21174 0.00024 0.00000 -0.07696 -0.07660 1.13514 D55 -1.61159 -0.00052 0.00000 -0.10260 -0.10229 -1.71389 D56 0.55844 0.00021 0.00000 -0.09182 -0.09192 0.46652 D57 2.57641 0.00028 0.00000 -0.08504 -0.08494 2.49147 D58 -0.10196 0.00088 0.00000 -0.06677 -0.06688 -0.16884 D59 2.01444 -0.00013 0.00000 -0.05265 -0.05265 1.96179 D60 -2.20083 -0.00047 0.00000 -0.06323 -0.06338 -2.26422 D61 -1.83025 0.00021 0.00000 -0.01706 -0.01839 -1.84864 D62 1.31861 -0.00030 0.00000 -0.05121 -0.05110 1.26751 D63 0.06573 0.00004 0.00000 0.00178 0.00047 0.06620 D64 -3.06859 -0.00048 0.00000 -0.03237 -0.03224 -3.10083 D65 2.87200 0.00056 0.00000 -0.05369 -0.05467 2.81733 D66 -0.26232 0.00004 0.00000 -0.08784 -0.08738 -0.34970 D67 -0.00509 0.00092 0.00000 0.09555 0.09599 0.09090 D68 1.75472 0.00033 0.00000 0.06867 0.07140 1.82611 D69 -1.80481 0.00091 0.00000 0.05474 0.05714 -1.74767 D70 -1.73408 -0.00003 0.00000 0.00312 0.00121 -1.73286 D71 0.02573 -0.00062 0.00000 -0.02376 -0.02338 0.00235 D72 2.74939 -0.00004 0.00000 -0.03769 -0.03764 2.71175 D73 -2.62027 0.00030 0.00000 -0.00659 -0.00803 -2.62831 D74 1.76720 0.00002 0.00000 0.06551 0.06418 1.83138 D75 -2.75618 -0.00057 0.00000 0.03863 0.03959 -2.71660 D76 -0.03252 0.00001 0.00000 0.02470 0.02533 -0.00720 D77 0.88100 0.00035 0.00000 0.05580 0.05493 0.93594 D78 1.62416 -0.00009 0.00000 0.09048 0.09344 1.71759 D79 -1.92226 0.00108 0.00000 0.02745 0.03101 -1.89124 D80 -0.13672 0.00008 0.00000 0.01999 0.02144 -0.11528 D81 2.99849 0.00050 0.00000 0.04985 0.05063 3.04911 D82 0.15150 -0.00036 0.00000 -0.03431 -0.03529 0.11621 D83 -3.03808 0.00099 0.00000 0.05528 0.05435 -2.98374 D84 1.82615 0.00072 0.00000 0.05027 0.04973 1.87588 D85 -0.10907 0.00134 0.00000 0.03986 0.03913 -0.06994 D86 -2.86014 0.00041 0.00000 0.05343 0.05265 -2.80749 D87 2.21632 0.00124 0.00000 0.13082 0.12380 2.34011 D88 -1.26100 -0.00113 0.00000 -0.05247 -0.05094 -1.31195 D89 3.08697 -0.00052 0.00000 -0.06288 -0.06155 3.02542 D90 0.33589 -0.00144 0.00000 -0.04932 -0.04802 0.28787 D91 -0.87084 -0.00061 0.00000 0.02808 0.02312 -0.84771 D92 1.23359 0.00009 0.00000 -0.09027 -0.09090 1.14269 D93 -1.12396 -0.00074 0.00000 -0.16547 -0.15977 -1.28374 D94 -2.81667 0.00037 0.00000 -0.16154 -0.16347 -2.98014 D95 0.02919 0.00013 0.00000 0.12037 0.11974 0.14893 D96 -2.13528 -0.00025 0.00000 0.10952 0.10950 -2.02578 D97 2.10615 -0.00026 0.00000 0.11294 0.11274 2.21889 D98 2.21575 -0.00001 0.00000 0.10688 0.10576 2.32152 D99 0.05129 -0.00038 0.00000 0.09604 0.09552 0.14680 D100 -1.99047 -0.00040 0.00000 0.09945 0.09876 -1.89171 D101 -2.02071 -0.00025 0.00000 0.10986 0.10975 -1.91096 D102 2.09801 -0.00062 0.00000 0.09902 0.09950 2.19751 D103 0.05626 -0.00064 0.00000 0.10243 0.10274 0.15900 D104 0.74285 0.00010 0.00000 0.03389 0.03285 0.77570 D105 -1.45750 -0.00081 0.00000 0.04217 0.04392 -1.41358 D106 2.75862 -0.00003 0.00000 0.04374 0.04345 2.80206 Item Value Threshold Converged? Maximum Force 0.009608 0.000450 NO RMS Force 0.001933 0.000300 NO Maximum Displacement 0.305563 0.001800 NO RMS Displacement 0.062151 0.001200 NO Predicted change in Energy=-2.090397D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.667698 1.556787 -0.132708 2 6 0 -2.613930 0.840691 1.036150 3 6 0 -2.746590 -0.545301 0.976112 4 6 0 -2.886925 -1.149383 -0.247628 5 6 0 -0.894899 -0.596796 -1.082775 6 6 0 -0.057738 -1.074833 0.036064 7 8 0 0.366380 0.082572 0.696197 8 6 0 -0.002460 1.244436 0.013522 9 6 0 -0.863149 0.775621 -1.094166 10 6 0 -3.602495 1.098399 -1.238280 11 6 0 -3.632605 -0.456442 -1.377126 12 1 0 -2.399350 2.596237 -0.124556 13 1 0 -2.260202 1.302549 1.936656 14 1 0 -2.511751 -1.137919 1.837950 15 1 0 -2.808664 -2.218849 -0.315760 16 1 0 -1.102033 -1.235053 -1.907958 17 8 0 0.228422 -2.175996 0.394650 18 8 0 0.383919 2.334275 0.306193 19 1 0 -1.036769 1.395608 -1.938202 20 1 0 -3.342641 1.577489 -2.177808 21 1 0 -4.599546 1.440552 -0.974260 22 1 0 -3.248469 -0.771782 -2.337964 23 1 0 -4.666162 -0.782591 -1.335370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371828 0.000000 3 C 2.377915 1.393621 0.000000 4 C 2.717466 2.383906 1.371914 0.000000 5 C 2.946755 3.084037 2.769554 2.229572 0.000000 6 C 3.710228 3.347166 2.897243 2.844352 1.476875 7 O 3.473618 3.093955 3.187971 3.604512 2.284099 8 C 2.687460 2.833470 3.414673 3.757487 2.321305 9 C 2.188840 2.758209 3.094873 2.918551 1.372832 10 C 1.518636 2.493333 2.887534 2.558506 3.198271 11 C 2.555917 2.923039 2.516077 1.520516 2.757059 12 H 1.073562 2.115473 3.346836 3.779226 3.657461 13 H 2.124373 1.072076 2.138637 3.343030 3.819494 14 H 3.342043 2.137340 1.071966 2.119086 3.381961 15 H 3.782699 3.350578 2.115077 1.074489 2.623331 16 H 3.660217 3.906702 3.390897 2.439236 1.063580 17 O 4.753870 4.194149 3.442087 3.342431 2.436905 18 O 3.179542 3.427933 4.305907 4.810510 3.486515 19 H 2.438383 3.412057 3.896645 3.571848 2.172915 20 H 2.153697 3.376894 3.848210 3.371810 3.452253 21 H 2.110393 2.888642 3.343801 3.188859 4.229299 22 H 3.259245 3.793066 3.359505 2.154716 2.673089 23 H 3.303475 3.531404 3.013969 2.117405 3.784276 6 7 8 9 10 6 C 0.000000 7 O 1.398298 0.000000 8 C 2.320037 1.397145 0.000000 9 C 2.313069 2.279794 1.479036 0.000000 10 C 4.348814 4.530571 3.814261 2.762059 0.000000 11 C 3.893480 4.536638 4.243212 3.044328 1.561318 12 H 4.357258 3.826409 2.755270 2.571906 2.220689 13 H 3.756999 3.150558 2.966348 3.378653 3.453064 14 H 3.045152 3.328188 3.911610 3.869991 3.956518 15 H 3.000024 4.049876 4.469626 3.654832 3.533461 16 H 2.212565 3.267108 3.324006 2.182231 3.485078 17 O 1.192909 2.282781 3.449336 3.481400 5.297551 18 O 3.448195 2.285296 1.192767 2.438357 4.450200 19 H 3.310484 3.260820 2.214018 1.061567 2.676036 20 H 4.767245 4.924583 4.008698 2.822260 1.086169 21 H 5.289228 5.412481 4.706100 3.796995 1.086686 22 H 3.988560 4.796163 4.486780 3.103424 2.198229 23 H 4.817033 5.495657 5.261033 4.116930 2.163085 11 12 13 14 15 11 C 0.000000 12 H 3.522599 0.000000 13 H 3.994833 2.437538 0.000000 14 H 3.472382 4.219951 2.455382 0.000000 15 H 2.216180 4.836234 4.215974 2.427970 0.000000 16 H 2.700335 4.420671 4.749930 4.003570 2.532891 17 O 4.582967 5.472565 4.546571 3.266384 3.119360 18 O 5.172439 2.828560 3.273262 4.773606 5.595566 19 H 3.237787 2.566602 4.064477 4.780550 4.340073 20 H 2.205005 2.478606 4.263342 4.918346 4.261988 21 H 2.166994 2.626494 3.736979 4.349244 4.126996 22 H 1.081762 4.118705 4.853030 4.256180 2.525221 23 H 1.084600 4.245114 4.565371 3.851975 2.559832 16 17 18 19 20 16 H 0.000000 17 O 2.820902 0.000000 18 O 4.455404 4.513818 0.000000 19 H 2.631644 4.449636 2.817225 0.000000 20 H 3.606041 5.784347 4.542051 2.325411 0.000000 21 H 4.501471 6.185677 5.222377 3.691149 1.745591 22 H 2.237568 4.639802 5.461995 3.122340 2.356606 23 H 3.638075 5.375081 6.157345 4.275564 2.833970 21 22 23 21 H 0.000000 22 H 2.929081 0.000000 23 H 2.253265 1.736423 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 1.218681 -1.321609 0.364487 2 6 0 0.808439 -0.609725 1.463047 3 6 0 0.861399 0.782027 1.414031 4 6 0 1.283207 1.393096 0.260420 5 6 0 -0.373396 0.705346 -1.063836 6 6 0 -1.508016 1.126330 -0.217332 7 8 0 -2.016215 -0.056640 0.328152 8 6 0 -1.403530 -1.191340 -0.209517 9 6 0 -0.311163 -0.666058 -1.057079 10 6 0 2.382424 -0.801681 -0.461123 11 6 0 2.346754 0.751468 -0.616591 12 1 0 1.026430 -2.376912 0.320790 13 1 0 0.258345 -1.093740 2.245654 14 1 0 0.366997 1.358097 2.170881 15 1 0 1.156205 2.454686 0.153535 16 1 0 0.004118 1.355440 -1.816209 17 8 0 -1.950800 2.205791 0.031138 18 8 0 -1.781858 -2.304682 -0.009437 19 1 0 0.121414 -1.273587 -1.812533 20 1 0 2.414444 -1.298250 -1.426606 21 1 0 3.293108 -1.074892 0.065087 22 1 0 2.213015 1.039001 -1.650829 23 1 0 3.308125 1.147282 -0.307634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2299660 0.8964570 0.6703615 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3498806378 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.009468 -0.003046 -0.012097 Ang= 1.79 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.608933177 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000469122 0.000000747 -0.003998799 2 6 -0.001143241 -0.002859295 0.002487686 3 6 0.000365990 0.001865907 0.002891065 4 6 0.003221194 -0.000173761 -0.004521190 5 6 -0.005249114 -0.001221432 -0.000749269 6 6 -0.004157101 0.005649628 0.000782607 7 8 0.003619283 0.000331595 0.010613962 8 6 0.007765405 -0.010553030 -0.010104057 9 6 -0.002907847 0.003995871 0.000412157 10 6 -0.000314545 0.000843953 -0.001698579 11 6 -0.001042934 0.001571397 -0.000083538 12 1 -0.000223791 0.000272532 0.000201949 13 1 0.000109756 -0.000251351 0.000181013 14 1 0.000400762 -0.000039333 0.000188109 15 1 -0.000149560 0.000292179 0.000238073 16 1 0.000620707 -0.000210621 -0.001566872 17 8 0.001617964 0.005019256 0.000193055 18 8 -0.002466101 -0.003658911 0.003880394 19 1 -0.000128265 0.002351676 -0.002494956 20 1 -0.000901998 -0.002625056 0.002199840 21 1 0.001454434 0.000253047 -0.000026113 22 1 -0.000051905 -0.000102313 0.000200531 23 1 0.000030030 -0.000752684 0.000772931 ------------------------------------------------------------------- Cartesian Forces: Max 0.010613962 RMS 0.003137450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007900075 RMS 0.001535331 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 --- -0.01770 -0.00111 0.01293 0.01407 0.01535 Eigenvalues --- 0.01879 0.02032 0.02214 0.02286 0.02583 Eigenvalues --- 0.03161 0.03719 0.03867 0.04105 0.04322 Eigenvalues --- 0.04428 0.04693 0.04729 0.05071 0.05800 Eigenvalues --- 0.05920 0.06020 0.06677 0.06898 0.07556 Eigenvalues --- 0.07817 0.07979 0.08751 0.09417 0.09934 Eigenvalues --- 0.10287 0.11471 0.11904 0.13493 0.15276 Eigenvalues --- 0.15630 0.17570 0.20844 0.24056 0.24999 Eigenvalues --- 0.25480 0.26984 0.29346 0.30835 0.32065 Eigenvalues --- 0.33292 0.35329 0.35399 0.35554 0.35710 Eigenvalues --- 0.36422 0.36423 0.36690 0.36987 0.36988 Eigenvalues --- 0.37251 0.37372 0.38043 0.42412 0.42896 Eigenvalues --- 0.44742 1.11266 1.114371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D86 D66 D90 1 0.37623 0.37106 -0.19483 0.19460 -0.18921 D72 D87 R12 D91 D65 1 0.18677 -0.18571 0.18136 -0.18010 0.17767 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07244 -0.06558 -0.00152 -0.01770 2 R2 -0.30888 0.37106 0.00000 -0.00111 3 R3 0.01860 -0.01445 -0.00036 0.01293 4 R4 0.00306 0.00083 -0.00029 0.01407 5 R5 -0.04887 0.07383 0.00069 0.01535 6 R6 -0.00061 0.00154 -0.00008 0.01879 7 R7 0.06976 -0.05101 0.00068 0.02032 8 R8 -0.00057 0.00025 0.00009 0.02214 9 R9 -0.33023 0.37623 0.00131 0.02286 10 R10 0.02531 -0.01725 0.00284 0.02583 11 R11 0.00267 0.00050 0.00112 0.03161 12 R12 -0.03132 0.18136 0.00023 0.03719 13 R13 0.01661 -0.00138 0.00132 0.03867 14 R14 0.08479 -0.03720 -0.00146 0.04105 15 R15 0.01326 -0.00435 0.00113 0.04322 16 R16 -0.00678 -0.00547 -0.00064 0.04428 17 R17 -0.00115 0.00372 -0.00100 0.04693 18 R18 -0.00509 -0.00424 -0.00024 0.04729 19 R19 0.01751 0.00533 0.00241 0.05071 20 R20 -0.00107 0.00238 -0.00040 0.05800 21 R21 0.00959 0.00234 -0.00203 0.05920 22 R22 0.07696 0.13429 -0.00048 0.06020 23 R23 0.00378 0.00058 0.00025 0.06677 24 R24 0.01286 -0.00697 0.00117 0.06898 25 R25 -0.00221 -0.00074 0.00108 0.07556 26 R26 0.00097 0.00301 -0.00001 0.07817 27 R27 -0.00182 -0.00095 -0.00234 0.07979 28 A1 0.03942 -0.03283 -0.00147 0.08751 29 A2 -0.04034 0.02978 0.00242 0.09417 30 A3 -0.02100 0.00238 0.00086 0.09934 31 A4 0.07587 -0.02625 0.00191 0.10287 32 A5 0.03995 -0.05018 0.00036 0.11471 33 A6 -0.00489 0.01491 -0.00083 0.11904 34 A7 -0.01428 0.01013 0.00039 0.13493 35 A8 0.00376 -0.00750 0.00019 0.15276 36 A9 0.02127 -0.01074 0.00016 0.15630 37 A10 -0.01862 0.00982 -0.00174 0.17570 38 A11 0.02344 -0.01801 -0.00774 0.20844 39 A12 0.00637 -0.00517 0.00505 0.24056 40 A13 0.05053 -0.03760 0.00075 0.24999 41 A14 -0.04236 0.02312 0.00355 0.25480 42 A15 -0.01396 0.00622 0.01232 0.26984 43 A16 0.06150 -0.05998 0.00305 0.29346 44 A17 0.06799 -0.04166 0.00130 0.30835 45 A18 0.03780 -0.03727 -0.00039 0.32065 46 A19 -0.00407 0.01573 -0.00029 0.33292 47 A20 0.05435 -0.02668 -0.00153 0.35329 48 A21 0.03874 -0.02324 0.00030 0.35399 49 A22 0.01486 -0.10731 -0.00019 0.35554 50 A23 0.01073 0.00893 -0.00119 0.35710 51 A24 0.14187 -0.08468 0.00014 0.36422 52 A25 -0.01447 0.02510 -0.00021 0.36423 53 A26 -0.00021 0.00261 -0.00001 0.36690 54 A27 -0.05997 0.04834 -0.00018 0.36987 55 A28 0.01626 -0.02552 0.00000 0.36988 56 A29 -0.01147 0.00027 0.00213 0.37251 57 A30 -0.00463 0.02562 0.00543 0.37372 58 A31 0.00490 0.01419 0.00126 0.38043 59 A32 0.01990 -0.01126 0.00161 0.42412 60 A33 -0.00754 0.02436 0.00246 0.42896 61 A34 -0.01187 -0.01290 -0.00721 0.44742 62 A35 0.00421 -0.04015 0.00020 1.11266 63 A36 0.03824 -0.02629 -0.00548 1.11437 64 A37 0.13602 -0.06807 0.000001000.00000 65 A38 -0.02272 -0.00673 0.000001000.00000 66 A39 -0.07902 0.04425 0.000001000.00000 67 A40 -0.01474 -0.03660 0.000001000.00000 68 A41 0.02440 0.02284 0.000001000.00000 69 A42 0.05232 -0.02851 0.000001000.00000 70 A43 0.10943 -0.01616 0.000001000.00000 71 A44 -0.02388 0.02058 0.000001000.00000 72 A45 -0.00153 0.01613 0.000001000.00000 73 A46 0.01061 -0.01817 0.000001000.00000 74 A47 0.01082 -0.01260 0.000001000.00000 75 A48 0.00670 -0.00046 0.000001000.00000 76 A49 -0.00143 -0.00751 0.000001000.00000 77 A50 -0.00472 0.00811 0.000001000.00000 78 A51 -0.00783 -0.00737 0.000001000.00000 79 A52 0.00417 0.00190 0.000001000.00000 80 A53 -0.00127 -0.00422 0.000001000.00000 81 A54 0.00451 0.01149 0.000001000.00000 82 A55 0.00627 -0.01019 0.000001000.00000 83 A56 -0.15056 0.10610 0.000001000.00000 84 A57 -0.07279 0.05847 0.000001000.00000 85 D1 0.02809 -0.05962 0.000001000.00000 86 D2 0.08179 -0.09943 0.000001000.00000 87 D3 0.13009 -0.10219 0.000001000.00000 88 D4 0.18379 -0.14200 0.000001000.00000 89 D5 -0.03734 0.01965 0.000001000.00000 90 D6 0.01636 -0.02016 0.000001000.00000 91 D7 0.00930 0.03327 0.000001000.00000 92 D8 0.01792 0.05793 0.000001000.00000 93 D9 -0.01404 0.03904 0.000001000.00000 94 D10 0.02604 0.01475 0.000001000.00000 95 D11 0.03466 0.03942 0.000001000.00000 96 D12 0.00270 0.02053 0.000001000.00000 97 D13 0.00872 0.01330 0.000001000.00000 98 D14 0.01735 0.03796 0.000001000.00000 99 D15 -0.01461 0.01908 0.000001000.00000 100 D16 -0.12560 0.09354 0.000001000.00000 101 D17 -0.12091 0.08254 0.000001000.00000 102 D18 -0.12439 0.09329 0.000001000.00000 103 D19 -0.04341 0.04609 0.000001000.00000 104 D20 -0.03872 0.03509 0.000001000.00000 105 D21 -0.04220 0.04583 0.000001000.00000 106 D22 0.04152 -0.02215 0.000001000.00000 107 D23 0.04622 -0.03315 0.000001000.00000 108 D24 0.04273 -0.02241 0.000001000.00000 109 D25 0.00694 0.00770 0.000001000.00000 110 D26 0.05827 -0.05326 0.000001000.00000 111 D27 -0.04408 0.04687 0.000001000.00000 112 D28 0.00725 -0.01408 0.000001000.00000 113 D29 -0.03541 0.02045 0.000001000.00000 114 D30 -0.13806 0.08808 0.000001000.00000 115 D31 0.03621 -0.04484 0.000001000.00000 116 D32 -0.04906 0.02393 0.000001000.00000 117 D33 -0.08926 0.08333 0.000001000.00000 118 D34 -0.19192 0.15096 0.000001000.00000 119 D35 -0.01764 0.01804 0.000001000.00000 120 D36 -0.10292 0.08681 0.000001000.00000 121 D37 0.01328 -0.00377 0.000001000.00000 122 D38 0.02055 0.00574 0.000001000.00000 123 D39 0.03475 -0.01869 0.000001000.00000 124 D40 -0.01017 0.00679 0.000001000.00000 125 D41 -0.00290 0.01630 0.000001000.00000 126 D42 0.01130 -0.00813 0.000001000.00000 127 D43 0.00462 0.00935 0.000001000.00000 128 D44 0.01189 0.01886 0.000001000.00000 129 D45 0.02609 -0.00557 0.000001000.00000 130 D46 0.12542 -0.08134 0.000001000.00000 131 D47 0.11427 -0.08644 0.000001000.00000 132 D48 0.11996 -0.10148 0.000001000.00000 133 D49 0.03095 -0.01521 0.000001000.00000 134 D50 0.01981 -0.02031 0.000001000.00000 135 D51 0.02550 -0.03535 0.000001000.00000 136 D52 -0.04582 0.04574 0.000001000.00000 137 D53 -0.05697 0.04064 0.000001000.00000 138 D54 -0.05128 0.02560 0.000001000.00000 139 D55 0.02836 0.00118 0.000001000.00000 140 D56 0.01721 -0.00391 0.000001000.00000 141 D57 0.02290 -0.01895 0.000001000.00000 142 D58 0.03563 -0.01640 0.000001000.00000 143 D59 0.03702 -0.02184 0.000001000.00000 144 D60 0.01239 0.00536 0.000001000.00000 145 D61 -0.03675 0.01562 0.000001000.00000 146 D62 -0.02924 0.03255 0.000001000.00000 147 D63 -0.02297 -0.01142 0.000001000.00000 148 D64 -0.01546 0.00551 0.000001000.00000 149 D65 -0.21153 0.17767 0.000001000.00000 150 D66 -0.20402 0.19460 0.000001000.00000 151 D67 -0.01333 -0.02168 0.000001000.00000 152 D68 0.02237 -0.07066 0.000001000.00000 153 D69 -0.15693 0.07980 0.000001000.00000 154 D70 -0.02899 0.08528 0.000001000.00000 155 D71 0.00671 0.03631 0.000001000.00000 156 D72 -0.17260 0.18677 0.000001000.00000 157 D73 -0.03172 0.13307 0.000001000.00000 158 D74 0.15698 -0.10580 0.000001000.00000 159 D75 0.19268 -0.15477 0.000001000.00000 160 D76 0.01338 -0.00431 0.000001000.00000 161 D77 0.15425 -0.05801 0.000001000.00000 162 D78 0.10021 -0.17377 0.000001000.00000 163 D79 -0.11078 0.04403 0.000001000.00000 164 D80 0.03090 -0.02048 0.000001000.00000 165 D81 0.02433 -0.03528 0.000001000.00000 166 D82 -0.02655 0.04247 0.000001000.00000 167 D83 -0.03730 0.03857 0.000001000.00000 168 D84 0.02724 -0.10165 0.000001000.00000 169 D85 0.01206 -0.04738 0.000001000.00000 170 D86 0.20885 -0.19483 0.000001000.00000 171 D87 0.02274 -0.18571 0.000001000.00000 172 D88 0.03943 -0.09604 0.000001000.00000 173 D89 0.02426 -0.04176 0.000001000.00000 174 D90 0.22105 -0.18921 0.000001000.00000 175 D91 0.03494 -0.18010 0.000001000.00000 176 D92 0.00208 0.00304 0.000001000.00000 177 D93 -0.00504 0.13008 0.000001000.00000 178 D94 -0.10874 0.09037 0.000001000.00000 179 D95 0.00166 -0.00593 0.000001000.00000 180 D96 0.01650 0.00088 0.000001000.00000 181 D97 0.00690 0.00870 0.000001000.00000 182 D98 -0.01019 0.02131 0.000001000.00000 183 D99 0.00465 0.02812 0.000001000.00000 184 D100 -0.00495 0.03595 0.000001000.00000 185 D101 -0.00148 0.00450 0.000001000.00000 186 D102 0.01336 0.01131 0.000001000.00000 187 D103 0.00375 0.01914 0.000001000.00000 188 D104 -0.05440 0.03192 0.000001000.00000 189 D105 -0.03011 0.00231 0.000001000.00000 190 D106 -0.04341 0.01452 0.000001000.00000 RFO step: Lambda0=1.289295911D-04 Lambda=-2.34436826D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06113996 RMS(Int)= 0.00230912 Iteration 2 RMS(Cart)= 0.00286998 RMS(Int)= 0.00094267 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00094266 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59238 0.00280 0.00000 -0.00440 -0.00452 2.58786 R2 4.13631 0.00017 0.00000 0.09408 0.09340 4.22971 R3 2.86981 -0.00037 0.00000 -0.00780 -0.00734 2.86246 R4 2.02874 0.00021 0.00000 0.00037 0.00037 2.02911 R5 2.63356 -0.00292 0.00000 0.01034 0.01037 2.64393 R6 2.02593 0.00008 0.00000 0.00071 0.00071 2.02664 R7 2.59254 0.00189 0.00000 0.00332 0.00347 2.59601 R8 2.02572 0.00026 0.00000 0.00109 0.00109 2.02681 R9 4.21328 -0.00142 0.00000 0.00180 0.00088 4.21416 R10 2.87336 0.00037 0.00000 -0.00111 -0.00024 2.87312 R11 2.03049 -0.00032 0.00000 -0.00032 -0.00032 2.03017 R12 4.60949 -0.00124 0.00000 -0.07185 -0.07164 4.53785 R13 2.79089 0.00262 0.00000 0.01483 0.01417 2.80506 R14 2.59428 -0.00294 0.00000 -0.01024 -0.01225 2.58203 R15 2.00987 0.00142 0.00000 0.00296 0.00355 2.01343 R16 2.64240 -0.00234 0.00000 -0.01384 -0.01327 2.62913 R17 2.25427 -0.00419 0.00000 -0.00392 -0.00392 2.25035 R18 2.64022 -0.00199 0.00000 -0.00610 -0.00499 2.63524 R19 2.79497 0.00125 0.00000 0.00385 0.00383 2.79880 R20 2.25400 -0.00319 0.00000 -0.00273 -0.00273 2.25127 R21 2.00607 0.00338 0.00000 0.01380 0.01380 2.01987 R22 5.33330 -0.00002 0.00000 0.14568 0.14494 5.47823 R23 2.95046 0.00005 0.00000 0.00079 0.00171 2.95217 R24 2.05256 -0.00203 0.00000 -0.00736 -0.00509 2.04747 R25 2.05354 -0.00126 0.00000 -0.00438 -0.00438 2.04916 R26 2.04423 -0.00017 0.00000 0.00058 0.00058 2.04481 R27 2.04960 0.00023 0.00000 -0.00004 -0.00004 2.04955 A1 1.72709 0.00006 0.00000 0.00206 0.00207 1.72915 A2 2.07928 0.00011 0.00000 -0.00669 -0.00627 2.07301 A3 2.08191 -0.00057 0.00000 0.00056 0.00043 2.08234 A4 1.65086 0.00007 0.00000 -0.00893 -0.01038 1.64048 A5 1.71409 0.00013 0.00000 -0.01016 -0.00914 1.70496 A6 2.03940 0.00036 0.00000 0.01342 0.01316 2.05257 A7 2.06998 0.00016 0.00000 -0.00070 -0.00132 2.06866 A8 2.09872 0.00018 0.00000 0.00336 0.00367 2.10239 A9 2.08983 -0.00044 0.00000 -0.00171 -0.00151 2.08832 A10 2.07839 -0.00038 0.00000 -0.00025 -0.00071 2.07768 A11 2.08784 0.00003 0.00000 -0.00169 -0.00160 2.08625 A12 2.08993 0.00031 0.00000 -0.00095 -0.00075 2.08918 A13 1.70479 0.00020 0.00000 -0.00969 -0.00881 1.69598 A14 2.10843 0.00023 0.00000 0.01009 0.00980 2.11823 A15 2.07987 -0.00063 0.00000 -0.00100 -0.00145 2.07843 A16 2.15050 0.00064 0.00000 -0.00801 -0.00902 2.14148 A17 1.61778 -0.00016 0.00000 -0.00667 -0.00828 1.60950 A18 1.72932 0.00024 0.00000 -0.00108 -0.00077 1.72855 A19 2.02886 0.00031 0.00000 -0.00222 -0.00148 2.02738 A20 1.43965 -0.00033 0.00000 0.02013 0.01992 1.45957 A21 1.43900 0.00004 0.00000 -0.03140 -0.03073 1.40827 A22 1.71374 0.00017 0.00000 0.01190 0.01381 1.72755 A23 1.84579 0.00099 0.00000 0.00131 -0.00122 1.84457 A24 1.53867 -0.00029 0.00000 -0.04067 -0.03989 1.49879 A25 1.89311 -0.00229 0.00000 -0.00905 -0.00927 1.88383 A26 2.09893 0.00200 0.00000 0.01585 0.01582 2.11475 A27 2.21178 0.00006 0.00000 0.00735 0.00705 2.21883 A28 1.83554 0.00606 0.00000 0.02725 0.02599 1.86153 A29 2.29493 0.00029 0.00000 -0.00188 -0.00165 2.29328 A30 2.15243 -0.00632 0.00000 -0.02444 -0.02418 2.12825 A31 1.95798 -0.00790 0.00000 -0.03630 -0.03538 1.92260 A32 1.82965 0.00681 0.00000 0.03140 0.02881 1.85845 A33 2.15847 -0.00692 0.00000 -0.02839 -0.03055 2.12792 A34 2.29413 0.00025 0.00000 0.00208 -0.00010 2.29404 A35 1.91141 -0.00045 0.00000 -0.01083 -0.01178 1.89963 A36 1.60847 0.00246 0.00000 -0.00481 -0.00376 1.60471 A37 1.57677 -0.00027 0.00000 -0.00394 -0.00467 1.57211 A38 1.90088 -0.00283 0.00000 -0.01591 -0.01529 1.88558 A39 2.19774 0.00086 0.00000 0.01027 0.01024 2.20797 A40 1.84098 -0.00028 0.00000 0.06551 0.06253 1.90351 A41 2.10077 0.00140 0.00000 0.01488 0.01432 2.11510 A42 2.35852 0.00290 0.00000 -0.05664 -0.05514 2.30338 A43 0.90853 0.00048 0.00000 -0.03099 -0.02856 0.87996 A44 1.95757 -0.00039 0.00000 -0.00156 -0.00347 1.95410 A45 1.92764 0.00020 0.00000 0.00942 0.00943 1.93706 A46 1.86802 -0.00043 0.00000 -0.01531 -0.01493 1.85309 A47 1.94652 0.00026 0.00000 0.00345 0.00458 1.95110 A48 1.89385 0.00043 0.00000 0.00608 0.00672 1.90057 A49 1.86584 -0.00008 0.00000 -0.00305 -0.00331 1.86253 A50 1.95878 -0.00005 0.00000 -0.00200 -0.00396 1.95482 A51 1.93137 -0.00007 0.00000 -0.00398 -0.00355 1.92781 A52 1.87726 -0.00057 0.00000 -0.00929 -0.00851 1.86875 A53 1.94168 -0.00011 0.00000 0.00469 0.00506 1.94674 A54 1.89064 0.00070 0.00000 0.01161 0.01243 1.90307 A55 1.85973 0.00012 0.00000 -0.00108 -0.00150 1.85822 A56 1.15199 -0.00017 0.00000 0.03304 0.03238 1.18437 A57 1.32094 0.00019 0.00000 -0.03936 -0.04100 1.27995 D1 -1.13018 0.00048 0.00000 0.00381 0.00526 -1.12492 D2 1.77408 -0.00006 0.00000 0.00805 0.00908 1.78317 D3 0.62213 0.00063 0.00000 -0.00720 -0.00731 0.61483 D4 -2.75679 0.00009 0.00000 -0.00296 -0.00348 -2.76027 D5 -2.95792 0.00047 0.00000 0.01443 0.01470 -2.94322 D6 -0.05365 -0.00007 0.00000 0.01866 0.01852 -0.03513 D7 0.89829 -0.00006 0.00000 -0.08425 -0.08392 0.81436 D8 -1.03808 0.00209 0.00000 -0.06334 -0.06411 -1.10219 D9 -3.13954 0.00064 0.00000 -0.07791 -0.07815 3.06550 D10 -1.20432 -0.00019 0.00000 -0.07569 -0.07549 -1.27980 D11 -3.14068 0.00196 0.00000 -0.05478 -0.05568 3.08683 D12 1.04104 0.00050 0.00000 -0.06935 -0.06971 0.97133 D13 3.01951 -0.00060 0.00000 -0.08589 -0.08542 2.93409 D14 1.08314 0.00155 0.00000 -0.06499 -0.06561 1.01753 D15 -1.01832 0.00009 0.00000 -0.07956 -0.07964 -1.09796 D16 -0.68407 -0.00005 0.00000 -0.06439 -0.06413 -0.74820 D17 -2.86708 -0.00025 0.00000 -0.07490 -0.07477 -2.94186 D18 1.39110 -0.00002 0.00000 -0.06755 -0.06727 1.32383 D19 1.11213 0.00008 0.00000 -0.06866 -0.06907 1.04306 D20 -1.07089 -0.00012 0.00000 -0.07917 -0.07971 -1.15060 D21 -3.09589 0.00012 0.00000 -0.07183 -0.07220 3.11509 D22 2.88550 0.00033 0.00000 -0.08247 -0.08272 2.80278 D23 0.70248 0.00013 0.00000 -0.09298 -0.09336 0.60912 D24 -1.32252 0.00037 0.00000 -0.08563 -0.08585 -1.40838 D25 0.03270 -0.00035 0.00000 0.02872 0.02871 0.06140 D26 2.92612 -0.00046 0.00000 0.01558 0.01520 2.94132 D27 -2.87280 0.00011 0.00000 0.02380 0.02419 -2.84861 D28 0.02062 -0.00001 0.00000 0.01066 0.01069 0.03131 D29 1.11615 -0.00023 0.00000 0.00813 0.00700 1.12315 D30 -0.59061 -0.00021 0.00000 0.01985 0.02027 -0.57034 D31 2.94754 0.00000 0.00000 0.00062 0.00031 2.94785 D32 1.19011 -0.00002 0.00000 0.05029 0.04946 1.23957 D33 -1.77697 -0.00007 0.00000 0.02140 0.02065 -1.75632 D34 2.79945 -0.00006 0.00000 0.03312 0.03392 2.83338 D35 0.05442 0.00016 0.00000 0.01389 0.01396 0.06838 D36 -1.70301 0.00014 0.00000 0.06355 0.06311 -1.63990 D37 0.89936 -0.00219 0.00000 -0.09059 -0.09102 0.80834 D38 -1.05381 -0.00006 0.00000 -0.08554 -0.08574 -1.13955 D39 2.99925 -0.00021 0.00000 -0.08002 -0.08038 2.91887 D40 3.02129 -0.00196 0.00000 -0.08289 -0.08371 2.93758 D41 1.06812 0.00016 0.00000 -0.07784 -0.07843 0.98969 D42 -1.16201 0.00002 0.00000 -0.07232 -0.07307 -1.23508 D43 -1.21779 -0.00165 0.00000 -0.08666 -0.08699 -1.30477 D44 3.11223 0.00048 0.00000 -0.08161 -0.08171 3.03052 D45 0.88210 0.00034 0.00000 -0.07609 -0.07635 0.80575 D46 0.45689 0.00066 0.00000 -0.08699 -0.08685 0.37004 D47 2.63729 0.00042 0.00000 -0.08536 -0.08585 2.55144 D48 -1.62094 0.00019 0.00000 -0.09412 -0.09434 -1.71528 D49 -1.29870 0.00049 0.00000 -0.07310 -0.07283 -1.37153 D50 0.88170 0.00025 0.00000 -0.07148 -0.07183 0.80987 D51 2.90665 0.00002 0.00000 -0.08023 -0.08032 2.82633 D52 -3.07022 0.00025 0.00000 -0.06813 -0.06753 -3.13775 D53 -0.88982 0.00002 0.00000 -0.06651 -0.06653 -0.95635 D54 1.13514 -0.00021 0.00000 -0.07527 -0.07502 1.06012 D55 -1.71389 0.00005 0.00000 -0.09268 -0.09157 -1.80546 D56 0.46652 -0.00019 0.00000 -0.09106 -0.09057 0.37594 D57 2.49147 -0.00042 0.00000 -0.09982 -0.09906 2.39241 D58 -0.16884 -0.00031 0.00000 -0.09451 -0.09462 -0.26347 D59 1.96179 -0.00010 0.00000 -0.07032 -0.07130 1.89049 D60 -2.26422 0.00028 0.00000 -0.07015 -0.07082 -2.33504 D61 -1.84864 -0.00083 0.00000 -0.04692 -0.04614 -1.89478 D62 1.26751 0.00018 0.00000 -0.00496 -0.00330 1.26421 D63 0.06620 -0.00030 0.00000 -0.04312 -0.04447 0.02173 D64 -3.10083 0.00071 0.00000 -0.00116 -0.00163 -3.10246 D65 2.81733 -0.00092 0.00000 -0.00907 -0.01019 2.80714 D66 -0.34970 0.00008 0.00000 0.03289 0.03265 -0.31705 D67 0.09090 -0.00026 0.00000 0.09523 0.09428 0.18518 D68 1.82611 0.00118 0.00000 0.07876 0.07920 1.90532 D69 -1.74767 0.00000 0.00000 0.10396 0.10495 -1.64272 D70 -1.73286 0.00000 0.00000 0.08477 0.08284 -1.65003 D71 0.00235 0.00144 0.00000 0.06829 0.06776 0.07011 D72 2.71175 0.00026 0.00000 0.09350 0.09351 2.80526 D73 -2.62831 0.00051 0.00000 0.09839 0.09881 -2.52949 D74 1.83138 0.00018 0.00000 0.04587 0.04376 1.87514 D75 -2.71660 0.00162 0.00000 0.02940 0.02869 -2.68791 D76 -0.00720 0.00044 0.00000 0.05460 0.05444 0.04724 D77 0.93594 0.00069 0.00000 0.05950 0.05974 0.99568 D78 1.71759 0.00013 0.00000 -0.00914 -0.00705 1.71055 D79 -1.89124 -0.00104 0.00000 0.02830 0.03104 -1.86021 D80 -0.11528 -0.00045 0.00000 0.00240 0.00371 -0.11157 D81 3.04911 -0.00146 0.00000 -0.03555 -0.03447 3.01464 D82 0.11621 0.00135 0.00000 0.03765 0.03692 0.15313 D83 -2.98374 -0.00182 0.00000 -0.07644 -0.07613 -3.05987 D84 1.87588 -0.00208 0.00000 -0.08331 -0.08398 1.79190 D85 -0.06994 -0.00204 0.00000 -0.06707 -0.06746 -0.13740 D86 -2.80749 -0.00086 0.00000 -0.08989 -0.09093 -2.89842 D87 2.34011 -0.00324 0.00000 -0.04790 -0.05116 2.28895 D88 -1.31195 0.00121 0.00000 0.04242 0.04312 -1.26883 D89 3.02542 0.00125 0.00000 0.05866 0.05964 3.08506 D90 0.28787 0.00243 0.00000 0.03584 0.03617 0.32404 D91 -0.84771 0.00005 0.00000 0.07783 0.07594 -0.77177 D92 1.14269 -0.00052 0.00000 -0.10412 -0.10522 1.03747 D93 -1.28374 0.00142 0.00000 -0.10218 -0.09989 -1.38363 D94 -2.98014 0.00070 0.00000 -0.13443 -0.13497 -3.11511 D95 0.14893 -0.00036 0.00000 0.10105 0.10065 0.24958 D96 -2.02578 -0.00015 0.00000 0.10422 0.10446 -1.92132 D97 2.21889 -0.00064 0.00000 0.09587 0.09575 2.31464 D98 2.32152 -0.00020 0.00000 0.11493 0.11400 2.43552 D99 0.14680 0.00002 0.00000 0.11810 0.11781 0.26462 D100 -1.89171 -0.00048 0.00000 0.10975 0.10910 -1.78261 D101 -1.91096 0.00012 0.00000 0.11697 0.11684 -1.79412 D102 2.19751 0.00034 0.00000 0.12014 0.12065 2.31816 D103 0.15900 -0.00016 0.00000 0.11179 0.11194 0.27094 D104 0.77570 0.00005 0.00000 0.04848 0.04856 0.82426 D105 -1.41358 0.00022 0.00000 0.04091 0.04251 -1.37107 D106 2.80206 -0.00040 0.00000 0.03349 0.03383 2.83589 Item Value Threshold Converged? Maximum Force 0.007900 0.000450 NO RMS Force 0.001535 0.000300 NO Maximum Displacement 0.292727 0.001800 NO RMS Displacement 0.061269 0.001200 NO Predicted change in Energy=-1.479105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.667204 1.553183 -0.101736 2 6 0 -2.606643 0.812993 1.048831 3 6 0 -2.768648 -0.573889 0.960385 4 6 0 -2.908925 -1.151290 -0.278213 5 6 0 -0.886432 -0.629417 -1.059384 6 6 0 -0.073649 -1.028398 0.116866 7 8 0 0.380833 0.147682 0.705027 8 6 0 0.040608 1.243774 -0.087108 9 6 0 -0.863513 0.734137 -1.143699 10 6 0 -3.624183 1.124658 -1.194908 11 6 0 -3.602201 -0.421450 -1.417637 12 1 0 -2.365323 2.583411 -0.080467 13 1 0 -2.231371 1.246615 1.955086 14 1 0 -2.543083 -1.187796 1.810435 15 1 0 -2.852745 -2.220597 -0.365311 16 1 0 -1.096167 -1.318871 -1.844159 17 8 0 0.212016 -2.100436 0.549554 18 8 0 0.399310 2.348362 0.178345 19 1 0 -1.093270 1.321858 -2.006413 20 1 0 -3.431591 1.666100 -2.113424 21 1 0 -4.613760 1.417427 -0.861927 22 1 0 -3.147129 -0.679966 -2.364710 23 1 0 -4.622285 -0.787820 -1.456500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369435 0.000000 3 C 2.379669 1.399110 0.000000 4 C 2.720983 2.389734 1.373752 0.000000 5 C 2.975228 3.079649 2.761391 2.230035 0.000000 6 C 3.665907 3.267314 2.860266 2.865307 1.484374 7 O 3.452076 3.079911 3.241157 3.671049 2.307160 8 C 2.725471 2.912708 3.506146 3.804288 2.305118 9 C 2.238264 2.802125 3.125322 2.913351 1.366351 10 C 1.514750 2.483321 2.874420 2.555751 3.254293 11 C 2.550489 2.932312 2.524488 1.520390 2.747180 12 H 1.073757 2.113747 3.348818 3.779233 3.669831 13 H 2.124724 1.072454 2.142972 3.346140 3.796760 14 H 3.344364 2.141784 1.072542 2.120759 3.360377 15 H 3.787521 3.356044 2.115701 1.074318 2.622971 16 H 3.708489 3.898175 3.349277 2.401325 1.065461 17 O 4.697128 4.084383 3.373941 3.365464 2.441140 18 O 3.180293 3.485808 4.380307 4.837399 3.471638 19 H 2.481647 3.447282 3.899055 3.521327 2.178789 20 H 2.154977 3.377600 3.860744 3.402773 3.585838 21 H 2.094135 2.836346 3.269649 3.137753 4.256939 22 H 3.215328 3.764746 3.348247 2.152292 2.610973 23 H 3.337367 3.591949 3.053370 2.110941 3.760238 6 7 8 9 10 6 C 0.000000 7 O 1.391276 0.000000 8 C 2.284169 1.394507 0.000000 9 C 2.306391 2.304368 1.481063 0.000000 10 C 4.354617 4.539206 3.830418 2.788625 0.000000 11 C 3.895352 4.549085 4.220586 2.985103 1.562223 12 H 4.282041 3.753818 2.753757 2.608776 2.225909 13 H 3.634625 3.097404 3.054907 3.425805 3.446341 14 H 2.998614 3.399223 4.023514 3.904060 3.943134 15 H 3.062223 4.148541 4.522252 3.646010 3.531866 16 H 2.230591 3.290996 3.308570 2.181654 3.575363 17 O 1.190835 2.259802 3.408586 3.472560 5.306675 18 O 3.410275 2.262902 1.191321 2.438902 4.424000 19 H 3.327408 3.302056 2.230585 1.068869 2.665135 20 H 4.848741 4.978337 4.042337 2.898956 1.083477 21 H 5.249068 5.386424 4.721615 3.822386 1.084368 22 H 3.965591 4.749190 4.364621 2.950502 2.202881 23 H 4.819072 5.529788 5.267370 4.067255 2.173064 11 12 13 14 15 11 C 0.000000 12 H 3.513842 0.000000 13 H 4.004608 2.438943 0.000000 14 H 3.482738 4.222453 2.458545 0.000000 15 H 2.214950 4.837066 4.218046 2.428258 0.000000 16 H 2.695829 4.466450 4.722782 3.932785 2.466914 17 O 4.608371 5.383124 4.375889 3.164380 3.200652 18 O 5.121632 2.786652 3.360229 4.881169 5.634431 19 H 3.111353 2.630381 4.122428 4.792562 4.282284 20 H 2.207055 2.472105 4.262543 4.932629 4.300857 21 H 2.171068 2.650598 3.693308 4.268069 4.072226 22 H 1.082067 4.059387 4.817777 4.249070 2.541221 23 H 1.084577 4.283987 4.636196 3.893061 2.524840 16 17 18 19 20 16 H 0.000000 17 O 2.837613 0.000000 18 O 4.446973 4.468185 0.000000 19 H 2.645711 4.466412 2.838076 0.000000 20 H 3.799574 5.878275 4.515915 2.365946 0.000000 21 H 4.563504 6.136428 5.203814 3.703084 1.739426 22 H 2.210344 4.668461 5.311791 2.890331 2.376571 23 H 3.586893 5.396080 6.142049 4.148143 2.805534 21 22 23 21 H 0.000000 22 H 2.967899 0.000000 23 H 2.284010 1.735674 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 1.186407 -1.303660 0.473522 2 6 0 0.784708 -0.498542 1.505886 3 6 0 0.898381 0.887783 1.355249 4 6 0 1.337752 1.394533 0.156353 5 6 0 -0.374354 0.691177 -1.087449 6 6 0 -1.490559 1.108011 -0.202180 7 8 0 -2.029570 -0.056581 0.335261 8 6 0 -1.437870 -1.175030 -0.250923 9 6 0 -0.309014 -0.673473 -1.068036 10 6 0 2.379781 -0.881645 -0.358480 11 6 0 2.344817 0.642571 -0.699193 12 1 0 0.939181 -2.348352 0.494813 13 1 0 0.201412 -0.898585 2.312041 14 1 0 0.424417 1.537333 2.065030 15 1 0 1.256204 2.450162 -0.025739 16 1 0 0.004946 1.342562 -1.840468 17 8 0 -1.932316 2.183627 0.054703 18 8 0 -1.801657 -2.282261 -0.004054 19 1 0 0.171134 -1.297460 -1.790933 20 1 0 2.466265 -1.491179 -1.250057 21 1 0 3.256731 -1.086405 0.245578 22 1 0 2.148354 0.810367 -1.749962 23 1 0 3.319415 1.072931 -0.496071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2382126 0.8904626 0.6723571 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2847644590 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.02D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 0.018746 0.000036 0.006088 Ang= 2.26 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.608379764 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227742 0.000737541 0.002899884 2 6 0.000190305 0.000088717 -0.001206701 3 6 0.000166513 -0.000571343 -0.002536504 4 6 0.000594232 0.001143241 0.003167795 5 6 -0.003054354 -0.000531786 0.000932635 6 6 0.004902022 -0.003170790 -0.001674246 7 8 -0.002006433 -0.000230616 -0.004615934 8 6 -0.008144094 0.004509123 0.007787972 9 6 0.006633946 0.002059961 -0.003793934 10 6 -0.000230783 -0.001689787 -0.001234496 11 6 -0.001704326 0.001381071 0.000901832 12 1 -0.000823662 0.000057997 -0.000244977 13 1 0.000444907 -0.000521248 -0.000426371 14 1 -0.000073495 -0.000038395 -0.000299306 15 1 -0.000101260 0.000098188 0.000259123 16 1 0.001481507 -0.000349377 0.001066185 17 8 -0.001929501 -0.002274611 -0.000082654 18 8 0.003285116 0.001718877 -0.003270417 19 1 0.002351837 -0.000993377 0.002735902 20 1 0.000656886 -0.002610194 0.000209535 21 1 -0.001082015 -0.000636742 -0.000475163 22 1 -0.000505588 0.000548965 -0.000203870 23 1 -0.000824016 0.001274586 0.000103713 ------------------------------------------------------------------- Cartesian Forces: Max 0.008144094 RMS 0.002365639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003875260 RMS 0.000976355 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 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 --- -0.01842 0.00024 0.01292 0.01400 0.01588 Eigenvalues --- 0.01881 0.02116 0.02231 0.02286 0.02736 Eigenvalues --- 0.03187 0.03694 0.03876 0.04160 0.04325 Eigenvalues --- 0.04474 0.04690 0.04718 0.05025 0.05780 Eigenvalues --- 0.05856 0.06011 0.06673 0.06900 0.07647 Eigenvalues --- 0.07803 0.07990 0.08692 0.09393 0.09899 Eigenvalues --- 0.10350 0.11518 0.11940 0.13504 0.15230 Eigenvalues --- 0.15627 0.17625 0.20742 0.24008 0.24976 Eigenvalues --- 0.25446 0.27235 0.29321 0.30799 0.32117 Eigenvalues --- 0.33353 0.35399 0.35488 0.35554 0.35712 Eigenvalues --- 0.36422 0.36424 0.36777 0.36987 0.36988 Eigenvalues --- 0.37293 0.37452 0.38026 0.42411 0.42829 Eigenvalues --- 0.44754 1.11266 1.114531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D86 D90 D72 1 0.37758 0.36649 -0.19694 -0.19207 0.19127 D66 D87 D65 D91 D78 1 0.19077 -0.17696 0.17657 -0.17209 -0.17028 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07110 -0.06579 0.00160 -0.01842 2 R2 -0.31465 0.37758 0.00141 0.00024 3 R3 0.01840 -0.01373 0.00003 0.01292 4 R4 0.00287 0.00065 0.00076 0.01400 5 R5 -0.04960 0.07372 -0.00113 0.01588 6 R6 -0.00073 0.00131 -0.00010 0.01881 7 R7 0.06654 -0.05176 0.00098 0.02116 8 R8 -0.00077 0.00018 -0.00079 0.02231 9 R9 -0.31501 0.36649 -0.00044 0.02286 10 R10 0.02753 -0.01723 -0.00292 0.02736 11 R11 0.00264 0.00045 -0.00220 0.03187 12 R12 -0.00670 0.16644 -0.00074 0.03694 13 R13 0.01325 -0.00152 -0.00080 0.03876 14 R14 0.08388 -0.03516 0.00125 0.04160 15 R15 0.01020 -0.00397 -0.00063 0.04325 16 R16 -0.00435 -0.00612 0.00138 0.04474 17 R17 -0.00027 0.00385 -0.00064 0.04690 18 R18 -0.00445 -0.00356 0.00060 0.04718 19 R19 0.01602 0.00464 -0.00068 0.05025 20 R20 -0.00043 0.00269 0.00089 0.05780 21 R21 0.00642 0.00116 0.00162 0.05856 22 R22 0.05438 0.16379 -0.00098 0.06011 23 R23 0.00302 -0.00284 -0.00011 0.06673 24 R24 0.01535 -0.00818 0.00005 0.06900 25 R25 -0.00122 -0.00051 0.00001 0.07647 26 R26 0.00081 0.00298 0.00168 0.07803 27 R27 -0.00177 -0.00079 0.00123 0.07990 28 A1 0.03825 -0.03320 -0.00061 0.08692 29 A2 -0.03794 0.02737 -0.00020 0.09393 30 A3 -0.01968 0.00232 0.00097 0.09899 31 A4 0.07736 -0.02560 -0.00037 0.10350 32 A5 0.03853 -0.05101 0.00072 0.11518 33 A6 -0.00525 0.01559 0.00138 0.11940 34 A7 -0.01338 0.00998 -0.00204 0.13504 35 A8 0.00266 -0.00664 -0.00031 0.15230 36 A9 0.02066 -0.01104 0.00019 0.15627 37 A10 -0.01757 0.00884 -0.00003 0.17625 38 A11 0.02326 -0.01742 0.00211 0.20742 39 A12 0.00614 -0.00560 -0.00193 0.24008 40 A13 0.04896 -0.03800 -0.00064 0.24976 41 A14 -0.04170 0.02282 -0.00006 0.25446 42 A15 -0.01088 0.00521 -0.00842 0.27235 43 A16 0.06264 -0.06341 0.00004 0.29321 44 A17 0.06940 -0.04191 -0.00095 0.30799 45 A18 0.03598 -0.03661 -0.00033 0.32117 46 A19 -0.00406 0.01474 -0.00326 0.33353 47 A20 0.04908 -0.02015 0.00034 0.35399 48 A21 0.04127 -0.02692 0.00097 0.35488 49 A22 0.00917 -0.10138 -0.00015 0.35554 50 A23 0.01031 0.00933 0.00061 0.35712 51 A24 0.14581 -0.08618 -0.00010 0.36422 52 A25 -0.01244 0.02475 -0.00012 0.36424 53 A26 0.00047 -0.00264 0.00025 0.36777 54 A27 -0.05621 0.04605 -0.00020 0.36987 55 A28 0.01075 -0.02684 0.00002 0.36988 56 A29 -0.01057 -0.00080 -0.00115 0.37293 57 A30 -0.00018 0.02743 -0.00349 0.37452 58 A31 0.01119 0.01563 -0.00293 0.38026 59 A32 0.01412 -0.01307 -0.00020 0.42411 60 A33 -0.00046 0.02479 -0.00099 0.42829 61 A34 -0.01270 -0.01214 0.00375 0.44754 62 A35 0.00800 -0.04190 0.00041 1.11266 63 A36 0.03103 -0.03586 0.00250 1.11453 64 A37 0.13586 -0.06295 0.000001000.00000 65 A38 -0.01853 -0.00753 0.000001000.00000 66 A39 -0.08140 0.04187 0.000001000.00000 67 A40 -0.02497 -0.02774 0.000001000.00000 68 A41 0.02762 0.02507 0.000001000.00000 69 A42 0.05516 -0.04125 0.000001000.00000 70 A43 0.11976 -0.02095 0.000001000.00000 71 A44 -0.02555 0.02087 0.000001000.00000 72 A45 -0.00187 0.01702 0.000001000.00000 73 A46 0.01424 -0.01797 0.000001000.00000 74 A47 0.01210 -0.01424 0.000001000.00000 75 A48 0.00465 -0.00177 0.000001000.00000 76 A49 -0.00212 -0.00586 0.000001000.00000 77 A50 -0.00076 0.00620 0.000001000.00000 78 A51 -0.00792 -0.00712 0.000001000.00000 79 A52 0.00499 0.00433 0.000001000.00000 80 A53 -0.00229 -0.00478 0.000001000.00000 81 A54 0.00009 0.01138 0.000001000.00000 82 A55 0.00673 -0.01010 0.000001000.00000 83 A56 -0.15423 0.10832 0.000001000.00000 84 A57 -0.06277 0.04863 0.000001000.00000 85 D1 0.02483 -0.05896 0.000001000.00000 86 D2 0.07552 -0.09755 0.000001000.00000 87 D3 0.12793 -0.10130 0.000001000.00000 88 D4 0.17861 -0.13989 0.000001000.00000 89 D5 -0.03857 0.02145 0.000001000.00000 90 D6 0.01212 -0.01715 0.000001000.00000 91 D7 0.02617 0.01675 0.000001000.00000 92 D8 0.03307 0.04490 0.000001000.00000 93 D9 -0.00076 0.02315 0.000001000.00000 94 D10 0.04117 0.00012 0.000001000.00000 95 D11 0.04806 0.02827 0.000001000.00000 96 D12 0.01423 0.00652 0.000001000.00000 97 D13 0.02581 -0.00308 0.000001000.00000 98 D14 0.03270 0.02507 0.000001000.00000 99 D15 -0.00113 0.00332 0.000001000.00000 100 D16 -0.11227 0.08044 0.000001000.00000 101 D17 -0.10734 0.07020 0.000001000.00000 102 D18 -0.11192 0.07869 0.000001000.00000 103 D19 -0.03064 0.03253 0.000001000.00000 104 D20 -0.02571 0.02229 0.000001000.00000 105 D21 -0.03029 0.03077 0.000001000.00000 106 D22 0.05465 -0.03699 0.000001000.00000 107 D23 0.05958 -0.04723 0.000001000.00000 108 D24 0.05500 -0.03875 0.000001000.00000 109 D25 0.00261 0.01289 0.000001000.00000 110 D26 0.05393 -0.04841 0.000001000.00000 111 D27 -0.04524 0.05059 0.000001000.00000 112 D28 0.00609 -0.01071 0.000001000.00000 113 D29 -0.03486 0.02143 0.000001000.00000 114 D30 -0.13975 0.09055 0.000001000.00000 115 D31 0.03423 -0.04331 0.000001000.00000 116 D32 -0.05453 0.03063 0.000001000.00000 117 D33 -0.08888 0.08463 0.000001000.00000 118 D34 -0.19377 0.15376 0.000001000.00000 119 D35 -0.01979 0.01990 0.000001000.00000 120 D36 -0.10854 0.09383 0.000001000.00000 121 D37 0.02991 -0.02129 0.000001000.00000 122 D38 0.03706 -0.01358 0.000001000.00000 123 D39 0.05105 -0.03719 0.000001000.00000 124 D40 0.00563 -0.01006 0.000001000.00000 125 D41 0.01277 -0.00235 0.000001000.00000 126 D42 0.02677 -0.02597 0.000001000.00000 127 D43 0.01970 -0.00788 0.000001000.00000 128 D44 0.02685 -0.00017 0.000001000.00000 129 D45 0.04084 -0.02378 0.000001000.00000 130 D46 0.13698 -0.09511 0.000001000.00000 131 D47 0.12746 -0.10216 0.000001000.00000 132 D48 0.13414 -0.11542 0.000001000.00000 133 D49 0.04183 -0.02736 0.000001000.00000 134 D50 0.03231 -0.03441 0.000001000.00000 135 D51 0.03899 -0.04767 0.000001000.00000 136 D52 -0.03328 0.03303 0.000001000.00000 137 D53 -0.04280 0.02598 0.000001000.00000 138 D54 -0.03612 0.01272 0.000001000.00000 139 D55 0.04080 -0.01181 0.000001000.00000 140 D56 0.03127 -0.01886 0.000001000.00000 141 D57 0.03795 -0.03212 0.000001000.00000 142 D58 0.05162 -0.03460 0.000001000.00000 143 D59 0.05289 -0.03907 0.000001000.00000 144 D60 0.02788 -0.01314 0.000001000.00000 145 D61 -0.02483 0.01294 0.000001000.00000 146 D62 -0.02563 0.02714 0.000001000.00000 147 D63 -0.01347 -0.01050 0.000001000.00000 148 D64 -0.01426 0.00370 0.000001000.00000 149 D65 -0.20256 0.17657 0.000001000.00000 150 D66 -0.20335 0.19077 0.000001000.00000 151 D67 -0.02775 -0.00725 0.000001000.00000 152 D68 0.00284 -0.06644 0.000001000.00000 153 D69 -0.17469 0.09122 0.000001000.00000 154 D70 -0.03753 0.09280 0.000001000.00000 155 D71 -0.00693 0.03362 0.000001000.00000 156 D72 -0.18446 0.19127 0.000001000.00000 157 D73 -0.04287 0.14230 0.000001000.00000 158 D74 0.15028 -0.09540 0.000001000.00000 159 D75 0.18088 -0.15458 0.000001000.00000 160 D76 0.00335 0.00307 0.000001000.00000 161 D77 0.14494 -0.04590 0.000001000.00000 162 D78 0.09830 -0.17028 0.000001000.00000 163 D79 -0.11663 0.04752 0.000001000.00000 164 D80 0.02811 -0.01979 0.000001000.00000 165 D81 0.02867 -0.03262 0.000001000.00000 166 D82 -0.03036 0.03991 0.000001000.00000 167 D83 -0.01860 0.03374 0.000001000.00000 168 D84 0.04057 -0.10275 0.000001000.00000 169 D85 0.02381 -0.04407 0.000001000.00000 170 D86 0.21962 -0.19694 0.000001000.00000 171 D87 0.02506 -0.17696 0.000001000.00000 172 D88 0.02636 -0.09788 0.000001000.00000 173 D89 0.00960 -0.03920 0.000001000.00000 174 D90 0.20541 -0.19207 0.000001000.00000 175 D91 0.01085 -0.17209 0.000001000.00000 176 D92 0.02203 -0.01559 0.000001000.00000 177 D93 0.01850 0.11245 0.000001000.00000 178 D94 -0.07822 0.06229 0.000001000.00000 179 D95 -0.01532 0.01318 0.000001000.00000 180 D96 -0.00259 0.02152 0.000001000.00000 181 D97 -0.00955 0.02967 0.000001000.00000 182 D98 -0.02820 0.04088 0.000001000.00000 183 D99 -0.01547 0.04922 0.000001000.00000 184 D100 -0.02243 0.05737 0.000001000.00000 185 D101 -0.02066 0.02406 0.000001000.00000 186 D102 -0.00793 0.03240 0.000001000.00000 187 D103 -0.01489 0.04055 0.000001000.00000 188 D104 -0.06425 0.03961 0.000001000.00000 189 D105 -0.03833 0.00983 0.000001000.00000 190 D106 -0.04950 0.02368 0.000001000.00000 RFO step: Lambda0=1.381709900D-04 Lambda=-2.19179998D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04971428 RMS(Int)= 0.00152140 Iteration 2 RMS(Cart)= 0.00189632 RMS(Int)= 0.00061379 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00061379 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58786 -0.00123 0.00000 0.00354 0.00357 2.59142 R2 4.22971 0.00072 0.00000 -0.04307 -0.04364 4.18607 R3 2.86246 0.00122 0.00000 0.00433 0.00443 2.86690 R4 2.02911 -0.00018 0.00000 0.00010 0.00010 2.02921 R5 2.64393 -0.00010 0.00000 -0.00534 -0.00505 2.63888 R6 2.02664 -0.00042 0.00000 -0.00056 -0.00056 2.02609 R7 2.59601 -0.00278 0.00000 -0.00404 -0.00379 2.59222 R8 2.02681 -0.00023 0.00000 -0.00049 -0.00049 2.02632 R9 4.21416 0.00054 0.00000 0.01310 0.01256 4.22672 R10 2.87312 0.00093 0.00000 -0.00191 -0.00131 2.87181 R11 2.03017 -0.00012 0.00000 -0.00036 -0.00036 2.02981 R12 4.53785 0.00073 0.00000 0.06779 0.06779 4.60564 R13 2.80506 -0.00164 0.00000 -0.00593 -0.00610 2.79896 R14 2.58203 0.00252 0.00000 0.00768 0.00638 2.58841 R15 2.01343 -0.00083 0.00000 -0.00103 -0.00076 2.01267 R16 2.62913 0.00160 0.00000 0.00551 0.00585 2.63498 R17 2.25035 0.00155 0.00000 0.00107 0.00107 2.25142 R18 2.63524 0.00121 0.00000 -0.00110 -0.00064 2.63459 R19 2.79880 -0.00099 0.00000 0.00081 0.00066 2.79947 R20 2.25127 0.00185 0.00000 0.00082 0.00082 2.25209 R21 2.01987 -0.00326 0.00000 -0.00535 -0.00535 2.01452 R22 5.47823 0.00075 0.00000 -0.10494 -0.10539 5.37284 R23 2.95217 -0.00356 0.00000 -0.00587 -0.00536 2.94681 R24 2.04747 -0.00069 0.00000 -0.00281 -0.00100 2.04648 R25 2.04916 0.00067 0.00000 0.00112 0.00112 2.05028 R26 2.04481 -0.00017 0.00000 -0.00067 -0.00067 2.04414 R27 2.04955 0.00034 0.00000 0.00063 0.00063 2.05018 A1 1.72915 -0.00035 0.00000 -0.00338 -0.00336 1.72579 A2 2.07301 -0.00055 0.00000 0.00622 0.00649 2.07950 A3 2.08234 0.00056 0.00000 -0.00157 -0.00150 2.08084 A4 1.64048 0.00034 0.00000 0.00746 0.00648 1.64696 A5 1.70496 -0.00025 0.00000 0.00470 0.00534 1.71030 A6 2.05257 0.00009 0.00000 -0.00823 -0.00847 2.04410 A7 2.06866 -0.00002 0.00000 0.00281 0.00225 2.07091 A8 2.10239 0.00018 0.00000 -0.00293 -0.00265 2.09974 A9 2.08832 -0.00013 0.00000 -0.00121 -0.00099 2.08733 A10 2.07768 0.00050 0.00000 -0.00027 -0.00063 2.07705 A11 2.08625 0.00005 0.00000 0.00092 0.00104 2.08729 A12 2.08918 -0.00046 0.00000 0.00192 0.00206 2.09124 A13 1.69598 -0.00028 0.00000 0.00182 0.00235 1.69833 A14 2.11823 -0.00022 0.00000 -0.00526 -0.00546 2.11277 A15 2.07843 0.00017 0.00000 0.00082 0.00068 2.07911 A16 2.14148 -0.00056 0.00000 0.00202 0.00158 2.14306 A17 1.60950 0.00066 0.00000 0.00899 0.00787 1.61737 A18 1.72855 -0.00017 0.00000 0.00097 0.00121 1.72976 A19 2.02738 -0.00003 0.00000 0.00009 0.00049 2.02786 A20 1.45957 0.00080 0.00000 -0.01212 -0.01239 1.44719 A21 1.40827 -0.00004 0.00000 0.02307 0.02342 1.43170 A22 1.72755 0.00004 0.00000 -0.02946 -0.02825 1.69930 A23 1.84457 -0.00017 0.00000 0.01147 0.00973 1.85430 A24 1.49879 0.00030 0.00000 0.03026 0.03062 1.52940 A25 1.88383 0.00089 0.00000 0.00396 0.00394 1.88778 A26 2.11475 -0.00124 0.00000 -0.00907 -0.00884 2.10590 A27 2.21883 0.00021 0.00000 -0.00189 -0.00222 2.21661 A28 1.86153 -0.00283 0.00000 -0.00666 -0.00716 1.85436 A29 2.29328 -0.00090 0.00000 0.00018 0.00035 2.29363 A30 2.12825 0.00374 0.00000 0.00677 0.00694 2.13519 A31 1.92260 0.00388 0.00000 0.00882 0.00906 1.93167 A32 1.85845 -0.00334 0.00000 -0.00484 -0.00572 1.85274 A33 2.12792 0.00327 0.00000 0.00943 0.00927 2.13719 A34 2.29404 0.00023 0.00000 -0.00100 -0.00113 2.29290 A35 1.89963 -0.00074 0.00000 -0.00020 -0.00076 1.89887 A36 1.60471 -0.00085 0.00000 0.01108 0.01215 1.61687 A37 1.57211 0.00060 0.00000 0.00392 0.00324 1.57535 A38 1.88558 0.00159 0.00000 0.00167 0.00217 1.88776 A39 2.20797 -0.00040 0.00000 -0.00124 -0.00102 2.20695 A40 1.90351 -0.00133 0.00000 -0.05778 -0.05937 1.84414 A41 2.11510 -0.00088 0.00000 -0.00662 -0.00737 2.10773 A42 2.30338 -0.00085 0.00000 0.05607 0.05680 2.36018 A43 0.87996 0.00098 0.00000 0.02672 0.02862 0.90858 A44 1.95410 0.00062 0.00000 0.00714 0.00571 1.95981 A45 1.93706 -0.00027 0.00000 -0.00200 -0.00197 1.93509 A46 1.85309 0.00049 0.00000 0.00683 0.00717 1.86026 A47 1.95110 -0.00040 0.00000 -0.00913 -0.00821 1.94289 A48 1.90057 -0.00104 0.00000 -0.00482 -0.00446 1.89611 A49 1.86253 0.00062 0.00000 0.00253 0.00230 1.86483 A50 1.95482 0.00010 0.00000 0.00560 0.00423 1.95905 A51 1.92781 0.00006 0.00000 0.00156 0.00182 1.92964 A52 1.86875 0.00096 0.00000 0.00189 0.00249 1.87124 A53 1.94674 -0.00030 0.00000 -0.00524 -0.00490 1.94184 A54 1.90307 -0.00085 0.00000 -0.00616 -0.00567 1.89739 A55 1.85822 0.00006 0.00000 0.00231 0.00205 1.86027 A56 1.18437 -0.00003 0.00000 -0.02371 -0.02403 1.16034 A57 1.27995 0.00073 0.00000 0.03979 0.03867 1.31862 D1 -1.12492 -0.00074 0.00000 -0.00641 -0.00554 -1.13046 D2 1.78317 -0.00058 0.00000 -0.01296 -0.01227 1.77090 D3 0.61483 -0.00068 0.00000 0.00193 0.00173 0.61656 D4 -2.76027 -0.00053 0.00000 -0.00462 -0.00500 -2.76527 D5 -2.94322 -0.00039 0.00000 -0.00942 -0.00934 -2.95256 D6 -0.03513 -0.00023 0.00000 -0.01597 -0.01608 -0.05121 D7 0.81436 0.00035 0.00000 0.06906 0.06905 0.88341 D8 -1.10219 -0.00091 0.00000 0.06316 0.06226 -1.03993 D9 3.06550 -0.00003 0.00000 0.06938 0.06915 3.13465 D10 -1.27980 0.00090 0.00000 0.06158 0.06152 -1.21829 D11 3.08683 -0.00036 0.00000 0.05567 0.05473 3.14156 D12 0.97133 0.00052 0.00000 0.06190 0.06162 1.03295 D13 2.93409 0.00078 0.00000 0.06783 0.06806 3.00214 D14 1.01753 -0.00048 0.00000 0.06193 0.06127 1.07881 D15 -1.09796 0.00040 0.00000 0.06815 0.06816 -1.02980 D16 -0.74820 0.00080 0.00000 0.06193 0.06216 -0.68604 D17 -2.94186 0.00106 0.00000 0.07010 0.07019 -2.87167 D18 1.32383 0.00018 0.00000 0.06426 0.06441 1.38824 D19 1.04306 0.00048 0.00000 0.06355 0.06333 1.10639 D20 -1.15060 0.00074 0.00000 0.07171 0.07136 -1.07924 D21 3.11509 -0.00013 0.00000 0.06587 0.06558 -3.10252 D22 2.80278 0.00040 0.00000 0.07158 0.07144 2.87422 D23 0.60912 0.00066 0.00000 0.07974 0.07947 0.68859 D24 -1.40838 -0.00022 0.00000 0.07390 0.07369 -1.33469 D25 0.06140 -0.00005 0.00000 -0.02863 -0.02858 0.03282 D26 2.94132 0.00024 0.00000 -0.01741 -0.01754 2.92378 D27 -2.84861 -0.00025 0.00000 -0.02189 -0.02167 -2.87028 D28 0.03131 0.00004 0.00000 -0.01067 -0.01063 0.02068 D29 1.12315 0.00065 0.00000 0.00106 0.00038 1.12353 D30 -0.57034 0.00009 0.00000 -0.00971 -0.00931 -0.57965 D31 2.94785 0.00034 0.00000 0.00353 0.00342 2.95128 D32 1.23957 0.00063 0.00000 -0.02962 -0.03002 1.20955 D33 -1.75632 0.00029 0.00000 -0.01002 -0.01052 -1.76685 D34 2.83338 -0.00027 0.00000 -0.02079 -0.02021 2.81316 D35 0.06838 -0.00003 0.00000 -0.00755 -0.00748 0.06090 D36 -1.63990 0.00026 0.00000 -0.04071 -0.04093 -1.68083 D37 0.80834 0.00106 0.00000 0.06194 0.06195 0.87029 D38 -1.13955 0.00013 0.00000 0.06520 0.06540 -1.07415 D39 2.91887 -0.00015 0.00000 0.05671 0.05655 2.97541 D40 2.93758 0.00092 0.00000 0.05838 0.05809 2.99567 D41 0.98969 -0.00001 0.00000 0.06164 0.06154 1.05123 D42 -1.23508 -0.00029 0.00000 0.05315 0.05269 -1.18239 D43 -1.30477 0.00099 0.00000 0.06037 0.06032 -1.24445 D44 3.03052 0.00007 0.00000 0.06363 0.06378 3.09430 D45 0.80575 -0.00022 0.00000 0.05514 0.05492 0.86068 D46 0.37004 0.00010 0.00000 0.07091 0.07089 0.44093 D47 2.55144 -0.00017 0.00000 0.06937 0.06900 2.62044 D48 -1.71528 0.00047 0.00000 0.07399 0.07379 -1.64149 D49 -1.37153 0.00005 0.00000 0.06390 0.06404 -1.30748 D50 0.80987 -0.00022 0.00000 0.06236 0.06215 0.87202 D51 2.82633 0.00042 0.00000 0.06698 0.06694 2.89328 D52 -3.13775 -0.00009 0.00000 0.05823 0.05861 -3.07914 D53 -0.95635 -0.00037 0.00000 0.05669 0.05671 -0.89963 D54 1.06012 0.00028 0.00000 0.06131 0.06150 1.12162 D55 -1.80546 0.00030 0.00000 0.07802 0.07858 -1.72688 D56 0.37594 0.00003 0.00000 0.07648 0.07668 0.45262 D57 2.39241 0.00067 0.00000 0.08110 0.08147 2.47388 D58 -0.26347 -0.00009 0.00000 0.06725 0.06704 -0.19643 D59 1.89049 0.00004 0.00000 0.05299 0.05226 1.94275 D60 -2.33504 -0.00019 0.00000 0.05113 0.05066 -2.28437 D61 -1.89478 0.00078 0.00000 0.02708 0.02790 -1.86688 D62 1.26421 -0.00050 0.00000 0.00792 0.00896 1.27317 D63 0.02173 0.00087 0.00000 0.02888 0.02828 0.05001 D64 -3.10246 -0.00042 0.00000 0.00971 0.00934 -3.09312 D65 2.80714 0.00060 0.00000 0.01073 0.01027 2.81741 D66 -0.31705 -0.00068 0.00000 -0.00843 -0.00867 -0.32572 D67 0.18518 -0.00043 0.00000 -0.07572 -0.07615 0.10903 D68 1.90532 -0.00105 0.00000 -0.06269 -0.06192 1.84340 D69 -1.64272 -0.00039 0.00000 -0.08019 -0.07935 -1.72207 D70 -1.65003 -0.00075 0.00000 -0.04902 -0.05005 -1.70007 D71 0.07011 -0.00136 0.00000 -0.03599 -0.03581 0.03430 D72 2.80526 -0.00071 0.00000 -0.05349 -0.05325 2.75201 D73 -2.52949 -0.00032 0.00000 -0.05831 -0.05798 -2.58747 D74 1.87514 -0.00009 0.00000 -0.02769 -0.02895 1.84619 D75 -2.68791 -0.00071 0.00000 -0.01467 -0.01471 -2.70262 D76 0.04724 -0.00006 0.00000 -0.03217 -0.03215 0.01509 D77 0.99568 0.00033 0.00000 -0.03698 -0.03688 0.95879 D78 1.71055 0.00021 0.00000 -0.01637 -0.01487 1.69567 D79 -1.86021 -0.00005 0.00000 -0.03745 -0.03564 -1.89584 D80 -0.11157 -0.00008 0.00000 -0.00979 -0.00918 -0.12075 D81 3.01464 0.00101 0.00000 0.00709 0.00757 3.02221 D82 0.15313 -0.00087 0.00000 -0.01171 -0.01219 0.14094 D83 -3.05987 0.00124 0.00000 0.03431 0.03368 -3.02619 D84 1.79190 0.00087 0.00000 0.03509 0.03503 1.82693 D85 -0.13740 0.00171 0.00000 0.03105 0.03105 -0.10635 D86 -2.89842 0.00101 0.00000 0.04608 0.04571 -2.85271 D87 2.28895 0.00048 0.00000 0.00208 -0.00026 2.28870 D88 -1.26883 -0.00167 0.00000 -0.01760 -0.01711 -1.28594 D89 3.08506 -0.00083 0.00000 -0.02165 -0.02110 3.06397 D90 0.32404 -0.00153 0.00000 -0.00662 -0.00643 0.31760 D91 -0.77177 -0.00207 0.00000 -0.05062 -0.05240 -0.82417 D92 1.03747 0.00021 0.00000 0.08539 0.08465 1.12212 D93 -1.38363 0.00060 0.00000 0.09667 0.09857 -1.28505 D94 -3.11511 0.00058 0.00000 0.12469 0.12383 -2.99129 D95 0.24958 -0.00041 0.00000 -0.08853 -0.08885 0.16073 D96 -1.92132 -0.00034 0.00000 -0.09084 -0.09071 -2.01203 D97 2.31464 0.00030 0.00000 -0.08674 -0.08686 2.22778 D98 2.43552 -0.00059 0.00000 -0.09275 -0.09344 2.34208 D99 0.26462 -0.00052 0.00000 -0.09505 -0.09530 0.16931 D100 -1.78261 0.00011 0.00000 -0.09096 -0.09145 -1.87405 D101 -1.79412 -0.00072 0.00000 -0.09812 -0.09824 -1.89236 D102 2.31816 -0.00065 0.00000 -0.10042 -0.10010 2.21806 D103 0.27094 -0.00001 0.00000 -0.09633 -0.09625 0.17469 D104 0.82426 -0.00058 0.00000 -0.03837 -0.03866 0.78560 D105 -1.37107 -0.00089 0.00000 -0.03930 -0.03845 -1.40952 D106 2.83589 0.00021 0.00000 -0.02985 -0.02986 2.80604 Item Value Threshold Converged? Maximum Force 0.003875 0.000450 NO RMS Force 0.000976 0.000300 NO Maximum Displacement 0.211678 0.001800 NO RMS Displacement 0.049526 0.001200 NO Predicted change in Energy=-1.438508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.674411 1.557028 -0.126361 2 6 0 -2.611912 0.833848 1.037094 3 6 0 -2.744020 -0.554722 0.970349 4 6 0 -2.892227 -1.150592 -0.256297 5 6 0 -0.890413 -0.595992 -1.085702 6 6 0 -0.075302 -1.055637 0.062390 7 8 0 0.364532 0.095766 0.714383 8 6 0 0.025101 1.234502 -0.014839 9 6 0 -0.853551 0.772933 -1.114616 10 6 0 -3.610124 1.101426 -1.230195 11 6 0 -3.632429 -0.450225 -1.383710 12 1 0 -2.401799 2.595578 -0.113381 13 1 0 -2.249877 1.288602 1.938013 14 1 0 -2.500272 -1.151621 1.827139 15 1 0 -2.816927 -2.219487 -0.330779 16 1 0 -1.096684 -1.249049 -1.901373 17 8 0 0.207032 -2.149510 0.440760 18 8 0 0.398725 2.324246 0.290360 19 1 0 -1.039662 1.393781 -1.960989 20 1 0 -3.366303 1.586322 -2.167320 21 1 0 -4.603755 1.436661 -0.951895 22 1 0 -3.238377 -0.755067 -2.343865 23 1 0 -4.662702 -0.788524 -1.350234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371321 0.000000 3 C 2.380568 1.396436 0.000000 4 C 2.719473 2.385255 1.371746 0.000000 5 C 2.956092 3.084521 2.768557 2.236684 0.000000 6 C 3.690123 3.309772 2.863103 2.836484 1.481146 7 O 3.475243 3.083525 3.186181 3.619684 2.300810 8 C 2.720998 2.867215 3.440923 3.775948 2.309897 9 C 2.215171 2.779460 3.111851 2.931358 1.369727 10 C 1.517096 2.491711 2.887101 2.556451 3.209195 11 C 2.554953 2.924140 2.518290 1.519695 2.762012 12 H 1.073812 2.114576 3.349026 3.780838 3.662761 13 H 2.124599 1.072159 2.139718 3.343243 3.813488 14 H 3.344139 2.139795 1.072283 2.119984 3.374168 15 H 3.784727 3.352009 2.114165 1.074129 2.630039 16 H 3.676133 3.907553 3.382691 2.437200 1.065059 17 O 4.728928 4.147588 3.395957 3.330035 2.438830 18 O 3.194753 3.441342 4.315980 4.817022 3.476092 19 H 2.462705 3.431326 3.910786 3.579359 2.178899 20 H 2.155247 3.376921 3.849191 3.371566 3.473100 21 H 2.101990 2.878698 3.334553 3.179161 4.235386 22 H 3.252870 3.787875 3.356865 2.152719 2.668560 23 H 3.309498 3.540786 3.020118 2.112433 3.786451 6 7 8 9 10 6 C 0.000000 7 O 1.394374 0.000000 8 C 2.293640 1.394166 0.000000 9 C 2.309693 2.299461 1.481414 0.000000 10 C 4.338048 4.537689 3.835317 2.778481 0.000000 11 C 3.887271 4.547065 4.253192 3.048063 1.559386 12 H 4.332996 3.819273 2.784256 2.592600 2.222568 13 H 3.707046 3.123342 2.998680 3.396201 3.452947 14 H 3.000671 3.316821 3.932426 3.881948 3.956675 15 H 3.004270 4.071173 4.484081 3.663854 3.530803 16 H 2.221935 3.284184 3.314429 2.183234 3.506079 17 O 1.191400 2.267364 3.419387 3.476306 5.285012 18 O 3.420567 2.268719 1.191756 2.439000 4.458502 19 H 3.320196 3.288499 2.224094 1.066038 2.688272 20 H 4.773074 4.944199 4.032193 2.843186 1.082948 21 H 5.267561 5.409100 4.727076 3.811960 1.084959 22 H 3.985655 4.801849 4.475828 3.087593 2.196593 23 H 4.807399 5.506151 5.277444 4.123505 2.166619 11 12 13 14 15 11 C 0.000000 12 H 3.522087 0.000000 13 H 3.996099 2.437106 0.000000 14 H 3.476102 4.220997 2.455541 0.000000 15 H 2.214497 4.837814 4.216118 2.428418 0.000000 16 H 2.708523 4.436372 4.744514 3.985141 2.523441 17 O 4.577960 5.443247 4.483167 3.201144 3.121618 18 O 5.172079 2.842458 3.286703 4.779909 5.601048 19 H 3.233582 2.591021 4.083859 4.791906 4.344188 20 H 2.198270 2.483451 4.264834 4.919557 4.261323 21 H 2.165705 2.625795 3.730178 4.341299 4.116547 22 H 1.081713 4.111172 4.846462 4.254330 2.524809 23 H 1.084909 4.253660 4.576980 3.860523 2.548299 16 17 18 19 20 16 H 0.000000 17 O 2.827737 0.000000 18 O 4.450660 4.480386 0.000000 19 H 2.644117 4.458425 2.829009 0.000000 20 H 3.641596 5.790272 4.556332 2.343694 0.000000 21 H 4.518196 6.159852 5.230278 3.704439 1.740961 22 H 2.242022 4.644292 5.445164 3.098143 2.351517 23 H 3.637625 5.364164 6.164327 4.273393 2.826335 21 22 23 21 H 0.000000 22 H 2.933515 0.000000 23 H 2.261326 1.736986 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 1.205270 -1.328130 0.398033 2 6 0 0.792642 -0.585817 1.474709 3 6 0 0.864760 0.806493 1.395300 4 6 0 1.307591 1.384383 0.232704 5 6 0 -0.363423 0.692590 -1.083309 6 6 0 -1.481559 1.126117 -0.214043 7 8 0 -2.020192 -0.035835 0.337338 8 6 0 -1.436923 -1.167020 -0.231798 9 6 0 -0.319147 -0.676366 -1.071096 10 6 0 2.379309 -0.840069 -0.429619 11 6 0 2.360767 0.706535 -0.628003 12 1 0 0.994236 -2.380752 0.375164 13 1 0 0.224910 -1.042627 2.261176 14 1 0 0.367440 1.405406 2.132705 15 1 0 1.199205 2.444980 0.101778 16 1 0 0.021107 1.339673 -1.836814 17 8 0 -1.912723 2.208625 0.034367 18 8 0 -1.821382 -2.270708 0.001326 19 1 0 0.121207 -1.302442 -1.813090 20 1 0 2.423757 -1.358348 -1.379455 21 1 0 3.276871 -1.108753 0.117489 22 1 0 2.225545 0.966819 -1.669191 23 1 0 3.324373 1.107088 -0.331274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367343 0.8933038 0.6719788 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4753995237 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.96D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.012844 0.000961 0.000327 Ang= -1.48 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.609781970 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000476499 0.000002275 0.000301576 2 6 -0.000142602 -0.000554162 -0.000006791 3 6 -0.000323675 0.000797080 -0.000089502 4 6 0.001564657 0.000098148 -0.000854982 5 6 -0.002821796 -0.000712638 0.000298012 6 6 0.001357889 -0.000205987 -0.000311864 7 8 -0.001099223 -0.000146448 -0.000640884 8 6 -0.001345051 0.000218752 0.001292503 9 6 0.002669188 0.001295683 -0.000740967 10 6 -0.000408953 -0.000002479 -0.000557599 11 6 -0.000803240 0.000331833 0.000588264 12 1 -0.000394718 0.000067939 -0.000096934 13 1 0.000267517 -0.000158052 -0.000118380 14 1 0.000140109 -0.000011064 -0.000107477 15 1 0.000201666 -0.000010646 0.000166198 16 1 0.000609576 -0.000133189 0.000257793 17 8 -0.000376291 -0.000350709 -0.000104139 18 8 0.000769353 0.000257924 -0.000687789 19 1 0.000803579 0.000118416 0.000758106 20 1 0.000195347 -0.001194580 0.000570780 21 1 -0.000072593 0.000248125 -0.000152204 22 1 -0.000202655 -0.000111914 -0.000027743 23 1 -0.000111588 0.000155694 0.000264022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002821796 RMS 0.000729742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000800704 RMS 0.000237525 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 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01890 0.00155 0.01284 0.01405 0.01571 Eigenvalues --- 0.01875 0.01987 0.02209 0.02285 0.02869 Eigenvalues --- 0.03247 0.03712 0.03867 0.04119 0.04294 Eigenvalues --- 0.04457 0.04680 0.04736 0.05043 0.05798 Eigenvalues --- 0.05915 0.06038 0.06679 0.06901 0.07566 Eigenvalues --- 0.07820 0.07956 0.08714 0.09369 0.09917 Eigenvalues --- 0.10307 0.11494 0.11927 0.13514 0.15261 Eigenvalues --- 0.15622 0.17595 0.20889 0.24109 0.25020 Eigenvalues --- 0.25517 0.27464 0.29357 0.30811 0.32104 Eigenvalues --- 0.33333 0.35391 0.35400 0.35554 0.35713 Eigenvalues --- 0.36422 0.36424 0.36720 0.36987 0.36988 Eigenvalues --- 0.37297 0.37488 0.38072 0.42405 0.42840 Eigenvalues --- 0.44807 1.11266 1.114601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D86 D90 D72 1 0.38032 0.35605 -0.19899 -0.19570 0.19054 D87 D91 D66 D65 D78 1 -0.18895 -0.18565 0.18493 0.17231 -0.16733 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07151 -0.06558 0.00021 -0.01890 2 R2 -0.31418 0.38032 0.00107 0.00155 3 R3 0.01892 -0.01370 -0.00014 0.01284 4 R4 0.00291 0.00058 0.00019 0.01405 5 R5 -0.04949 0.07192 -0.00040 0.01571 6 R6 -0.00063 0.00106 -0.00015 0.01875 7 R7 0.06891 -0.05192 0.00047 0.01987 8 R8 -0.00069 0.00002 -0.00019 0.02209 9 R9 -0.32747 0.35605 -0.00001 0.02285 10 R10 0.02584 -0.01630 -0.00062 0.02869 11 R11 0.00277 0.00049 -0.00062 0.03247 12 R12 -0.02664 0.16296 -0.00027 0.03712 13 R13 0.01451 -0.00225 0.00000 0.03867 14 R14 0.08461 -0.03444 -0.00005 0.04119 15 R15 0.01217 -0.00441 0.00023 0.04294 16 R16 -0.00512 -0.00583 0.00054 0.04457 17 R17 -0.00052 0.00404 -0.00003 0.04680 18 R18 -0.00364 -0.00308 0.00004 0.04736 19 R19 0.01625 0.00287 0.00012 0.05043 20 R20 -0.00064 0.00300 0.00032 0.05798 21 R21 0.00767 -0.00071 -0.00027 0.05915 22 R22 0.07162 0.16677 0.00018 0.06038 23 R23 0.00446 -0.00394 0.00031 0.06679 24 R24 0.01435 -0.00789 0.00017 0.06901 25 R25 -0.00148 -0.00025 0.00032 0.07566 26 R26 0.00097 0.00291 -0.00056 0.07820 27 R27 -0.00192 -0.00059 -0.00049 0.07956 28 A1 0.03921 -0.03444 -0.00039 0.08714 29 A2 -0.03948 0.02676 0.00060 0.09369 30 A3 -0.02001 0.00356 0.00043 0.09917 31 A4 0.07629 -0.02451 -0.00010 0.10307 32 A5 0.03949 -0.05009 0.00014 0.11494 33 A6 -0.00516 0.01558 0.00074 0.11927 34 A7 -0.01413 0.00966 -0.00042 0.13514 35 A8 0.00347 -0.00624 -0.00013 0.15261 36 A9 0.02143 -0.01174 0.00005 0.15622 37 A10 -0.01775 0.00940 -0.00026 0.17595 38 A11 0.02316 -0.01690 0.00020 0.20889 39 A12 0.00579 -0.00611 -0.00025 0.24109 40 A13 0.05075 -0.03951 -0.00021 0.25020 41 A14 -0.04221 0.02347 -0.00009 0.25517 42 A15 -0.01283 0.00534 -0.00125 0.27464 43 A16 0.06233 -0.06213 -0.00028 0.29357 44 A17 0.06741 -0.03745 -0.00011 0.30811 45 A18 0.03708 -0.03536 -0.00005 0.32104 46 A19 -0.00385 0.01387 -0.00125 0.33333 47 A20 0.05234 -0.01641 0.00038 0.35391 48 A21 0.03914 -0.02825 -0.00008 0.35400 49 A22 0.01652 -0.10080 -0.00001 0.35554 50 A23 0.00865 0.01199 0.00011 0.35713 51 A24 0.14257 -0.08431 -0.00002 0.36422 52 A25 -0.01295 0.02395 0.00000 0.36424 53 A26 0.00160 -0.00531 0.00013 0.36720 54 A27 -0.06051 0.05026 -0.00003 0.36987 55 A28 0.01194 -0.02790 0.00001 0.36988 56 A29 -0.01080 -0.00203 0.00007 0.37297 57 A30 -0.00113 0.02995 -0.00095 0.37488 58 A31 0.01023 0.01800 -0.00043 0.38072 59 A32 0.01496 -0.01578 0.00047 0.42405 60 A33 -0.00264 0.02728 0.00030 0.42840 61 A34 -0.01223 -0.01160 0.00047 0.44807 62 A35 0.00702 -0.04469 0.00010 1.11266 63 A36 0.03403 -0.03668 0.00037 1.11460 64 A37 0.13527 -0.06124 0.000001000.00000 65 A38 -0.01942 -0.00437 0.000001000.00000 66 A39 -0.08011 0.04385 0.000001000.00000 67 A40 -0.01471 -0.02947 0.000001000.00000 68 A41 0.02374 0.02270 0.000001000.00000 69 A42 0.04932 -0.04654 0.000001000.00000 70 A43 0.10894 -0.01397 0.000001000.00000 71 A44 -0.02446 0.02022 0.000001000.00000 72 A45 -0.00308 0.01813 0.000001000.00000 73 A46 0.01220 -0.01928 0.000001000.00000 74 A47 0.01216 -0.01443 0.000001000.00000 75 A48 0.00601 -0.00134 0.000001000.00000 76 A49 -0.00145 -0.00526 0.000001000.00000 77 A50 -0.00422 0.00715 0.000001000.00000 78 A51 -0.00741 -0.00920 0.000001000.00000 79 A52 0.00512 0.00593 0.000001000.00000 80 A53 -0.00139 -0.00549 0.000001000.00000 81 A54 0.00285 0.01154 0.000001000.00000 82 A55 0.00609 -0.00993 0.000001000.00000 83 A56 -0.15117 0.10424 0.000001000.00000 84 A57 -0.07222 0.05004 0.000001000.00000 85 D1 0.02728 -0.05844 0.000001000.00000 86 D2 0.08063 -0.09904 0.000001000.00000 87 D3 0.12993 -0.10076 0.000001000.00000 88 D4 0.18328 -0.14137 0.000001000.00000 89 D5 -0.03766 0.02115 0.000001000.00000 90 D6 0.01570 -0.01946 0.000001000.00000 91 D7 0.01250 0.01877 0.000001000.00000 92 D8 0.01914 0.04517 0.000001000.00000 93 D9 -0.01337 0.02710 0.000001000.00000 94 D10 0.02878 0.00301 0.000001000.00000 95 D11 0.03542 0.02941 0.000001000.00000 96 D12 0.00290 0.01133 0.000001000.00000 97 D13 0.01239 0.00008 0.000001000.00000 98 D14 0.01904 0.02648 0.000001000.00000 99 D15 -0.01348 0.00841 0.000001000.00000 100 D16 -0.12512 0.08131 0.000001000.00000 101 D17 -0.12029 0.07107 0.000001000.00000 102 D18 -0.12392 0.07893 0.000001000.00000 103 D19 -0.04265 0.03228 0.000001000.00000 104 D20 -0.03782 0.02205 0.000001000.00000 105 D21 -0.04145 0.02991 0.000001000.00000 106 D22 0.04235 -0.03508 0.000001000.00000 107 D23 0.04718 -0.04532 0.000001000.00000 108 D24 0.04355 -0.03746 0.000001000.00000 109 D25 0.00744 0.01226 0.000001000.00000 110 D26 0.05812 -0.04927 0.000001000.00000 111 D27 -0.04305 0.05182 0.000001000.00000 112 D28 0.00764 -0.00970 0.000001000.00000 113 D29 -0.03643 0.02381 0.000001000.00000 114 D30 -0.13922 0.08797 0.000001000.00000 115 D31 0.03462 -0.04045 0.000001000.00000 116 D32 -0.05149 0.03624 0.000001000.00000 117 D33 -0.08976 0.08704 0.000001000.00000 118 D34 -0.19255 0.15121 0.000001000.00000 119 D35 -0.01871 0.02278 0.000001000.00000 120 D36 -0.10482 0.09948 0.000001000.00000 121 D37 0.01900 -0.01899 0.000001000.00000 122 D38 0.02469 -0.01105 0.000001000.00000 123 D39 0.03900 -0.03779 0.000001000.00000 124 D40 -0.00500 -0.00715 0.000001000.00000 125 D41 0.00069 0.00080 0.000001000.00000 126 D42 0.01500 -0.02595 0.000001000.00000 127 D43 0.00979 -0.00536 0.000001000.00000 128 D44 0.01547 0.00258 0.000001000.00000 129 D45 0.02978 -0.02417 0.000001000.00000 130 D46 0.12667 -0.09194 0.000001000.00000 131 D47 0.11609 -0.10082 0.000001000.00000 132 D48 0.12235 -0.11411 0.000001000.00000 133 D49 0.03167 -0.02584 0.000001000.00000 134 D50 0.02109 -0.03472 0.000001000.00000 135 D51 0.02735 -0.04801 0.000001000.00000 136 D52 -0.04392 0.03101 0.000001000.00000 137 D53 -0.05450 0.02213 0.000001000.00000 138 D54 -0.04824 0.00884 0.000001000.00000 139 D55 0.02939 -0.01317 0.000001000.00000 140 D56 0.01881 -0.02205 0.000001000.00000 141 D57 0.02507 -0.03535 0.000001000.00000 142 D58 0.03958 -0.03788 0.000001000.00000 143 D59 0.04045 -0.03692 0.000001000.00000 144 D60 0.01638 -0.01288 0.000001000.00000 145 D61 -0.03223 0.01261 0.000001000.00000 146 D62 -0.02925 0.02523 0.000001000.00000 147 D63 -0.01965 -0.00812 0.000001000.00000 148 D64 -0.01666 0.00449 0.000001000.00000 149 D65 -0.20935 0.17231 0.000001000.00000 150 D66 -0.20637 0.18493 0.000001000.00000 151 D67 -0.01613 -0.00559 0.000001000.00000 152 D68 0.01716 -0.06600 0.000001000.00000 153 D69 -0.16197 0.09176 0.000001000.00000 154 D70 -0.03322 0.09319 0.000001000.00000 155 D71 0.00006 0.03279 0.000001000.00000 156 D72 -0.17907 0.19054 0.000001000.00000 157 D73 -0.03737 0.14379 0.000001000.00000 158 D74 0.15375 -0.08604 0.000001000.00000 159 D75 0.18704 -0.14644 0.000001000.00000 160 D76 0.00791 0.01131 0.000001000.00000 161 D77 0.14961 -0.03543 0.000001000.00000 162 D78 0.10369 -0.16733 0.000001000.00000 163 D79 -0.10965 0.04008 0.000001000.00000 164 D80 0.03126 -0.02285 0.000001000.00000 165 D81 0.02862 -0.03402 0.000001000.00000 166 D82 -0.03014 0.04274 0.000001000.00000 167 D83 -0.02726 0.03911 0.000001000.00000 168 D84 0.03564 -0.10720 0.000001000.00000 169 D85 0.01899 -0.04526 0.000001000.00000 170 D86 0.21519 -0.19899 0.000001000.00000 171 D87 0.02969 -0.18895 0.000001000.00000 172 D88 0.03214 -0.10390 0.000001000.00000 173 D89 0.01549 -0.04196 0.000001000.00000 174 D90 0.21168 -0.19570 0.000001000.00000 175 D91 0.02618 -0.18565 0.000001000.00000 176 D92 0.00588 -0.01501 0.000001000.00000 177 D93 -0.00253 0.11905 0.000001000.00000 178 D94 -0.10680 0.06611 0.000001000.00000 179 D95 0.00065 0.00966 0.000001000.00000 180 D96 0.01465 0.02058 0.000001000.00000 181 D97 0.00628 0.02883 0.000001000.00000 182 D98 -0.01268 0.03792 0.000001000.00000 183 D99 0.00131 0.04884 0.000001000.00000 184 D100 -0.00705 0.05709 0.000001000.00000 185 D101 -0.00369 0.02227 0.000001000.00000 186 D102 0.01031 0.03319 0.000001000.00000 187 D103 0.00195 0.04144 0.000001000.00000 188 D104 -0.05537 0.03700 0.000001000.00000 189 D105 -0.03013 0.00765 0.000001000.00000 190 D106 -0.04327 0.02049 0.000001000.00000 RFO step: Lambda0=2.405434342D-06 Lambda=-6.31990459D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04013799 RMS(Int)= 0.00101107 Iteration 2 RMS(Cart)= 0.00120959 RMS(Int)= 0.00041088 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00041087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59142 -0.00006 0.00000 -0.00015 -0.00006 2.59136 R2 4.18607 0.00040 0.00000 -0.00880 -0.00920 4.17686 R3 2.86690 0.00007 0.00000 -0.00054 -0.00052 2.86638 R4 2.02921 -0.00004 0.00000 0.00037 0.00037 2.02958 R5 2.63888 -0.00064 0.00000 -0.00071 -0.00048 2.63840 R6 2.02609 -0.00008 0.00000 0.00011 0.00011 2.02620 R7 2.59222 -0.00013 0.00000 -0.00099 -0.00086 2.59136 R8 2.02632 -0.00005 0.00000 -0.00016 -0.00016 2.02616 R9 4.22672 -0.00051 0.00000 0.01622 0.01596 4.24268 R10 2.87181 0.00002 0.00000 -0.00390 -0.00341 2.86840 R11 2.02981 0.00001 0.00000 0.00014 0.00014 2.02995 R12 4.60564 -0.00029 0.00000 0.05216 0.05215 4.65779 R13 2.79896 -0.00032 0.00000 -0.00255 -0.00259 2.79638 R14 2.58841 0.00080 0.00000 0.00156 0.00079 2.58920 R15 2.01267 -0.00011 0.00000 -0.00025 -0.00008 2.01259 R16 2.63498 -0.00004 0.00000 0.00173 0.00194 2.63693 R17 2.25142 0.00020 0.00000 0.00043 0.00043 2.25185 R18 2.63459 0.00014 0.00000 -0.00237 -0.00214 2.63245 R19 2.79947 -0.00043 0.00000 0.00035 0.00021 2.79968 R20 2.25209 0.00030 0.00000 0.00012 0.00012 2.25222 R21 2.01452 -0.00067 0.00000 -0.00087 -0.00087 2.01365 R22 5.37284 0.00038 0.00000 -0.07739 -0.07782 5.29502 R23 2.94681 -0.00040 0.00000 0.00384 0.00411 2.95092 R24 2.04648 -0.00051 0.00000 -0.00248 -0.00120 2.04528 R25 2.05028 0.00010 0.00000 0.00004 0.00004 2.05032 R26 2.04414 -0.00002 0.00000 -0.00006 -0.00006 2.04408 R27 2.05018 0.00007 0.00000 0.00003 0.00003 2.05021 A1 1.72579 -0.00017 0.00000 -0.00545 -0.00547 1.72032 A2 2.07950 -0.00010 0.00000 0.00748 0.00767 2.08717 A3 2.08084 0.00009 0.00000 -0.00065 -0.00059 2.08025 A4 1.64696 0.00021 0.00000 0.00275 0.00213 1.64908 A5 1.71030 -0.00007 0.00000 0.00207 0.00252 1.71282 A6 2.04410 0.00001 0.00000 -0.00653 -0.00669 2.03740 A7 2.07091 0.00004 0.00000 0.00167 0.00131 2.07222 A8 2.09974 0.00003 0.00000 -0.00286 -0.00269 2.09705 A9 2.08733 -0.00008 0.00000 -0.00080 -0.00066 2.08666 A10 2.07705 0.00020 0.00000 0.00142 0.00111 2.07816 A11 2.08729 -0.00002 0.00000 -0.00164 -0.00150 2.08578 A12 2.09124 -0.00017 0.00000 0.00057 0.00071 2.09196 A13 1.69833 -0.00005 0.00000 0.00079 0.00102 1.69935 A14 2.11277 -0.00023 0.00000 -0.00699 -0.00712 2.10565 A15 2.07911 0.00007 0.00000 0.00088 0.00088 2.07999 A16 2.14306 -0.00004 0.00000 -0.00033 -0.00068 2.14239 A17 1.61737 0.00032 0.00000 0.00558 0.00497 1.62234 A18 1.72976 -0.00012 0.00000 -0.00301 -0.00286 1.72690 A19 2.02786 0.00010 0.00000 0.00478 0.00499 2.03286 A20 1.44719 0.00035 0.00000 -0.00939 -0.00952 1.43767 A21 1.43170 -0.00011 0.00000 0.01566 0.01586 1.44756 A22 1.69930 -0.00001 0.00000 -0.03262 -0.03179 1.66751 A23 1.85430 0.00012 0.00000 0.01125 0.01010 1.86441 A24 1.52940 0.00011 0.00000 0.02041 0.02056 1.54996 A25 1.88778 -0.00004 0.00000 0.00092 0.00087 1.88865 A26 2.10590 -0.00022 0.00000 -0.00286 -0.00271 2.10319 A27 2.21661 0.00016 0.00000 0.00040 0.00033 2.21695 A28 1.85436 -0.00042 0.00000 -0.00295 -0.00320 1.85117 A29 2.29363 -0.00026 0.00000 0.00075 0.00087 2.29450 A30 2.13519 0.00068 0.00000 0.00220 0.00232 2.13751 A31 1.93167 0.00077 0.00000 0.00221 0.00227 1.93394 A32 1.85274 -0.00061 0.00000 -0.00223 -0.00267 1.85007 A33 2.13719 0.00057 0.00000 0.00465 0.00484 2.14203 A34 2.29290 0.00004 0.00000 -0.00219 -0.00198 2.29092 A35 1.89887 -0.00034 0.00000 -0.00561 -0.00606 1.89281 A36 1.61687 0.00003 0.00000 0.01774 0.01846 1.63532 A37 1.57535 0.00016 0.00000 -0.00471 -0.00508 1.57027 A38 1.88776 0.00030 0.00000 0.00010 0.00056 1.88832 A39 2.20695 -0.00001 0.00000 0.00402 0.00417 2.21112 A40 1.84414 -0.00050 0.00000 -0.05112 -0.05192 1.79222 A41 2.10773 -0.00025 0.00000 -0.00691 -0.00747 2.10026 A42 2.36018 -0.00004 0.00000 0.04924 0.04948 2.40966 A43 0.90858 0.00048 0.00000 0.02244 0.02377 0.93235 A44 1.95981 0.00002 0.00000 0.00354 0.00242 1.96223 A45 1.93509 -0.00008 0.00000 -0.00397 -0.00385 1.93124 A46 1.86026 -0.00003 0.00000 -0.00152 -0.00132 1.85894 A47 1.94289 -0.00003 0.00000 -0.00196 -0.00131 1.94158 A48 1.89611 -0.00003 0.00000 0.00526 0.00564 1.90175 A49 1.86483 0.00016 0.00000 -0.00132 -0.00155 1.86327 A50 1.95905 0.00007 0.00000 0.00386 0.00296 1.96201 A51 1.92964 -0.00019 0.00000 -0.00273 -0.00257 1.92707 A52 1.87124 0.00016 0.00000 -0.00437 -0.00399 1.86725 A53 1.94184 0.00001 0.00000 0.00050 0.00074 1.94258 A54 1.89739 -0.00007 0.00000 0.00182 0.00214 1.89954 A55 1.86027 0.00003 0.00000 0.00066 0.00049 1.86076 A56 1.16034 -0.00012 0.00000 -0.01527 -0.01542 1.14493 A57 1.31862 0.00029 0.00000 0.03480 0.03413 1.35275 D1 -1.13046 -0.00016 0.00000 -0.00392 -0.00338 -1.13383 D2 1.77090 -0.00024 0.00000 -0.01329 -0.01283 1.75807 D3 0.61656 -0.00003 0.00000 -0.00200 -0.00219 0.61437 D4 -2.76527 -0.00012 0.00000 -0.01137 -0.01164 -2.77691 D5 -2.95256 0.00000 0.00000 -0.00281 -0.00281 -2.95538 D6 -0.05121 -0.00008 0.00000 -0.01218 -0.01227 -0.06348 D7 0.88341 0.00024 0.00000 0.05812 0.05808 0.94149 D8 -1.03993 -0.00003 0.00000 0.05226 0.05157 -0.98836 D9 3.13465 0.00021 0.00000 0.05886 0.05874 -3.08980 D10 -1.21829 0.00032 0.00000 0.05079 0.05070 -1.16759 D11 3.14156 0.00005 0.00000 0.04493 0.04420 -3.09743 D12 1.03295 0.00029 0.00000 0.05153 0.05136 1.08431 D13 3.00214 0.00028 0.00000 0.05658 0.05671 3.05885 D14 1.07881 0.00001 0.00000 0.05072 0.05021 1.12901 D15 -1.02980 0.00025 0.00000 0.05732 0.05737 -0.97243 D16 -0.68604 0.00023 0.00000 0.05583 0.05592 -0.63013 D17 -2.87167 0.00032 0.00000 0.05880 0.05878 -2.81289 D18 1.38824 0.00019 0.00000 0.06329 0.06334 1.45158 D19 1.10639 0.00014 0.00000 0.05264 0.05237 1.15876 D20 -1.07924 0.00023 0.00000 0.05561 0.05524 -1.02400 D21 -3.10252 0.00009 0.00000 0.06010 0.05980 -3.04271 D22 2.87422 0.00018 0.00000 0.05529 0.05516 2.92938 D23 0.68859 0.00027 0.00000 0.05826 0.05803 0.74662 D24 -1.33469 0.00013 0.00000 0.06275 0.06259 -1.27209 D25 0.03282 -0.00002 0.00000 -0.02301 -0.02298 0.00985 D26 2.92378 -0.00002 0.00000 -0.02137 -0.02144 2.90234 D27 -2.87028 0.00005 0.00000 -0.01342 -0.01329 -2.88357 D28 0.02068 0.00005 0.00000 -0.01177 -0.01176 0.00892 D29 1.12353 0.00021 0.00000 0.00145 0.00105 1.12458 D30 -0.57965 -0.00009 0.00000 -0.00419 -0.00397 -0.58361 D31 2.95128 0.00006 0.00000 -0.00137 -0.00145 2.94982 D32 1.20955 0.00018 0.00000 -0.02324 -0.02343 1.18613 D33 -1.76685 0.00019 0.00000 0.00013 -0.00017 -1.76701 D34 2.81316 -0.00011 0.00000 -0.00551 -0.00519 2.80797 D35 0.06090 0.00004 0.00000 -0.00270 -0.00267 0.05823 D36 -1.68083 0.00017 0.00000 -0.02456 -0.02464 -1.70547 D37 0.87029 0.00025 0.00000 0.04745 0.04754 0.91783 D38 -1.07415 0.00027 0.00000 0.05548 0.05573 -1.01842 D39 2.97541 0.00004 0.00000 0.04621 0.04615 3.02156 D40 2.99567 0.00007 0.00000 0.04146 0.04133 3.03700 D41 1.05123 0.00009 0.00000 0.04949 0.04953 1.10076 D42 -1.18239 -0.00014 0.00000 0.04021 0.03995 -1.14244 D43 -1.24445 0.00022 0.00000 0.04707 0.04706 -1.19739 D44 3.09430 0.00024 0.00000 0.05510 0.05525 -3.13363 D45 0.86068 0.00001 0.00000 0.04582 0.04567 0.90635 D46 0.44093 0.00021 0.00000 0.05627 0.05625 0.49718 D47 2.62044 0.00014 0.00000 0.05771 0.05747 2.67790 D48 -1.64149 0.00016 0.00000 0.05458 0.05446 -1.58703 D49 -1.30748 0.00011 0.00000 0.05298 0.05311 -1.25437 D50 0.87202 0.00004 0.00000 0.05442 0.05433 0.92635 D51 2.89328 0.00006 0.00000 0.05129 0.05132 2.94460 D52 -3.07914 0.00007 0.00000 0.05280 0.05302 -3.02612 D53 -0.89963 -0.00001 0.00000 0.05425 0.05423 -0.84540 D54 1.12162 0.00002 0.00000 0.05112 0.05123 1.17285 D55 -1.72688 0.00010 0.00000 0.06452 0.06484 -1.66204 D56 0.45262 0.00002 0.00000 0.06596 0.06605 0.51868 D57 2.47388 0.00005 0.00000 0.06283 0.06305 2.53693 D58 -0.19643 0.00005 0.00000 0.05488 0.05476 -0.14167 D59 1.94275 0.00000 0.00000 0.03985 0.03947 1.98222 D60 -2.28437 0.00005 0.00000 0.04353 0.04326 -2.24111 D61 -1.86688 0.00016 0.00000 0.02178 0.02219 -1.84469 D62 1.27317 -0.00014 0.00000 0.01844 0.01902 1.29219 D63 0.05001 0.00027 0.00000 0.02130 0.02091 0.07092 D64 -3.09312 -0.00002 0.00000 0.01796 0.01773 -3.07539 D65 2.81741 0.00007 0.00000 0.01774 0.01742 2.83483 D66 -0.32572 -0.00023 0.00000 0.01440 0.01425 -0.31147 D67 0.10903 -0.00026 0.00000 -0.06352 -0.06372 0.04531 D68 1.84340 -0.00024 0.00000 -0.04569 -0.04509 1.79831 D69 -1.72207 -0.00019 0.00000 -0.05453 -0.05390 -1.77597 D70 -1.70007 -0.00028 0.00000 -0.03196 -0.03257 -1.73264 D71 0.03430 -0.00026 0.00000 -0.01414 -0.01393 0.02037 D72 2.75201 -0.00021 0.00000 -0.02297 -0.02275 2.72927 D73 -2.58747 0.00004 0.00000 -0.03175 -0.03172 -2.61920 D74 1.84619 0.00005 0.00000 -0.02723 -0.02796 1.81823 D75 -2.70262 0.00007 0.00000 -0.00940 -0.00933 -2.71195 D76 0.01509 0.00012 0.00000 -0.01824 -0.01814 -0.00305 D77 0.95879 0.00038 0.00000 -0.02702 -0.02712 0.93167 D78 1.69567 0.00004 0.00000 -0.02594 -0.02489 1.67078 D79 -1.89584 -0.00028 0.00000 -0.03032 -0.02916 -1.92500 D80 -0.12075 -0.00022 0.00000 -0.02070 -0.02033 -0.14109 D81 3.02221 0.00005 0.00000 -0.01774 -0.01751 3.00470 D82 0.14094 0.00004 0.00000 0.01232 0.01205 0.15299 D83 -3.02619 0.00030 0.00000 0.02080 0.02026 -3.00593 D84 1.82693 -0.00011 0.00000 0.00245 0.00241 1.82934 D85 -0.10635 0.00020 0.00000 0.00189 0.00191 -0.10444 D86 -2.85271 0.00009 0.00000 0.00710 0.00686 -2.84585 D87 2.28870 -0.00039 0.00000 -0.02881 -0.03040 2.25830 D88 -1.28594 -0.00040 0.00000 -0.00722 -0.00693 -1.29287 D89 3.06397 -0.00010 0.00000 -0.00779 -0.00743 3.05654 D90 0.31760 -0.00021 0.00000 -0.00257 -0.00247 0.31514 D91 -0.82417 -0.00069 0.00000 -0.03849 -0.03973 -0.86390 D92 1.12212 0.00000 0.00000 0.06142 0.06099 1.18310 D93 -1.28505 0.00036 0.00000 0.07841 0.07986 -1.20520 D94 -2.99129 0.00028 0.00000 0.10072 0.09997 -2.89132 D95 0.16073 -0.00030 0.00000 -0.07586 -0.07607 0.08466 D96 -2.01203 -0.00011 0.00000 -0.07554 -0.07549 -2.08752 D97 2.22778 -0.00011 0.00000 -0.07774 -0.07783 2.14995 D98 2.34208 -0.00042 0.00000 -0.07992 -0.08033 2.26175 D99 0.16931 -0.00023 0.00000 -0.07961 -0.07975 0.08956 D100 -1.87405 -0.00023 0.00000 -0.08181 -0.08209 -1.95614 D101 -1.89236 -0.00026 0.00000 -0.07945 -0.07953 -1.97189 D102 2.21806 -0.00007 0.00000 -0.07914 -0.07895 2.13911 D103 0.17469 -0.00007 0.00000 -0.08134 -0.08129 0.09341 D104 0.78560 -0.00019 0.00000 -0.02666 -0.02681 0.75879 D105 -1.40952 -0.00013 0.00000 -0.02682 -0.02610 -1.43562 D106 2.80604 -0.00017 0.00000 -0.03129 -0.03124 2.77479 Item Value Threshold Converged? Maximum Force 0.000801 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.165392 0.001800 NO RMS Displacement 0.040062 0.001200 NO Predicted change in Energy=-3.871170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.687979 1.561047 -0.143816 2 6 0 -2.621255 0.851423 1.027685 3 6 0 -2.725289 -0.539930 0.976376 4 6 0 -2.878676 -1.152151 -0.241035 5 6 0 -0.893253 -0.566122 -1.110103 6 6 0 -0.086466 -1.072973 0.022125 7 8 0 0.340044 0.053244 0.727015 8 6 0 0.023931 1.219693 0.034183 9 6 0 -0.841727 0.802953 -1.093593 10 6 0 -3.599452 1.083081 -1.258048 11 6 0 -3.654980 -0.474447 -1.355513 12 1 0 -2.438296 2.605614 -0.138423 13 1 0 -2.267354 1.322677 1.923409 14 1 0 -2.457821 -1.121560 1.836478 15 1 0 -2.780897 -2.219905 -0.306225 16 1 0 -1.100943 -1.189966 -1.947921 17 8 0 0.196436 -2.181464 0.355581 18 8 0 0.407767 2.295448 0.374564 19 1 0 -0.999717 1.456003 -1.920646 20 1 0 -3.311315 1.525128 -2.203021 21 1 0 -4.591251 1.457453 -1.027042 22 1 0 -3.309440 -0.820358 -2.320384 23 1 0 -4.687421 -0.794621 -1.262713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371289 0.000000 3 C 2.381244 1.396180 0.000000 4 C 2.721628 2.385419 1.371288 0.000000 5 C 2.946116 3.092824 2.776767 2.245130 0.000000 6 C 3.705870 3.337605 2.856242 2.805701 1.479778 7 O 3.492955 3.081685 3.132140 3.570750 2.297746 8 C 2.739099 2.849505 3.397383 3.758526 2.310791 9 C 2.210301 2.769276 3.104176 2.949313 1.370144 10 C 1.516821 2.497020 2.896718 2.559315 3.172581 11 C 2.558620 2.916530 2.511239 1.517891 2.774125 12 H 1.074007 2.114348 3.349566 3.784873 3.659403 13 H 2.123008 1.072217 2.139131 3.344145 3.828565 14 H 3.342292 2.138579 1.072198 2.119933 3.382118 15 H 3.785579 3.352291 2.114349 1.074202 2.635226 16 H 3.652609 3.915718 3.407721 2.464797 1.065015 17 O 4.751383 4.193985 3.408298 3.297234 2.438233 18 O 3.223618 3.418589 4.268206 4.802667 3.476417 19 H 2.453240 3.418707 3.918428 3.626850 2.181125 20 H 2.151781 3.371575 3.836203 3.347295 3.378583 21 H 2.100777 2.910337 3.388958 3.218813 4.216271 22 H 3.285537 3.804999 3.359836 2.149264 2.714291 23 H 3.286163 3.496344 2.988034 2.107893 3.804105 6 7 8 9 10 6 C 0.000000 7 O 1.395402 0.000000 8 C 2.295354 1.393034 0.000000 9 C 2.309620 2.296357 1.481525 0.000000 10 C 4.316073 4.529974 3.849342 2.776791 0.000000 11 C 3.871746 4.536033 4.282027 3.100766 1.561562 12 H 4.369083 3.870755 2.830748 2.590554 2.218096 13 H 3.756367 3.137091 2.971492 3.377103 3.457392 14 H 2.986228 3.230963 3.858604 3.860159 3.967348 15 H 2.946731 3.996882 4.451266 3.676683 3.533513 16 H 2.218993 3.282879 3.316706 2.183758 3.447495 17 O 1.191629 2.269914 3.420661 3.476296 5.260211 18 O 3.422680 2.270745 1.191821 2.438085 4.493669 19 H 3.317244 3.282194 2.219247 1.065576 2.708640 20 H 4.701176 4.907542 4.027684 2.802005 1.082314 21 H 5.272276 5.419058 4.741586 3.806801 1.084980 22 H 3.992333 4.834103 4.562583 3.198400 2.199033 23 H 4.785089 5.472960 5.285475 4.167758 2.170130 11 12 13 14 15 11 C 0.000000 12 H 3.528230 0.000000 13 H 3.988294 2.434399 0.000000 14 H 3.469979 4.218109 2.453188 0.000000 15 H 2.216225 4.840575 4.217213 2.429386 0.000000 16 H 2.717724 4.412395 4.760366 4.020879 2.564797 17 O 4.546995 5.486526 4.561507 3.218933 3.050242 18 O 5.212619 2.908511 3.240598 4.693051 5.569512 19 H 3.331131 2.562701 4.049869 4.783919 4.392181 20 H 2.198789 2.488408 4.261251 4.904178 4.231365 21 H 2.171804 2.596755 3.758168 4.404836 4.161721 22 H 1.081679 4.154171 4.867065 4.253878 2.508969 23 H 1.084923 4.228970 4.526704 3.831839 2.565373 16 17 18 19 20 16 H 0.000000 17 O 2.823541 0.000000 18 O 4.451770 4.481937 0.000000 19 H 2.648045 4.454566 2.820225 0.000000 20 H 3.510350 5.708729 4.590088 2.329806 0.000000 21 H 4.476505 6.170520 5.258985 3.701033 1.739465 22 H 2.269978 4.615687 5.548750 3.267480 2.348421 23 H 3.672688 5.328628 6.179818 4.370051 2.856411 21 22 23 21 H 0.000000 22 H 2.916195 0.000000 23 H 2.266413 1.737286 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 1.222231 -1.348442 0.345104 2 6 0 0.801744 -0.653204 1.449761 3 6 0 0.841449 0.742089 1.419818 4 6 0 1.287190 1.371772 0.286130 5 6 0 -0.352945 0.688540 -1.086372 6 6 0 -1.463027 1.142363 -0.219478 7 8 0 -2.004430 -0.010767 0.350013 8 6 0 -1.450104 -1.152951 -0.223294 9 6 0 -0.333925 -0.681431 -1.075778 10 6 0 2.375483 -0.813467 -0.482276 11 6 0 2.372268 0.745576 -0.570886 12 1 0 1.036568 -2.404793 0.289045 13 1 0 0.243287 -1.150065 2.218464 14 1 0 0.319573 1.301478 2.171042 15 1 0 1.154017 2.433343 0.190007 16 1 0 0.041142 1.329527 -1.840088 17 8 0 -1.884638 2.231449 0.017407 18 8 0 -1.854086 -2.250371 0.006717 19 1 0 0.077583 -1.318221 -1.824517 20 1 0 2.379139 -1.262239 -1.467158 21 1 0 3.285606 -1.136616 0.012124 22 1 0 2.284155 1.080745 -1.595545 23 1 0 3.321978 1.119285 -0.202849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2358629 0.8951021 0.6723775 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6506228187 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.009157 0.000372 0.002279 Ang= -1.08 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610195864 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198826 0.000236289 0.000174616 2 6 0.000224001 -0.000745657 0.000168498 3 6 -0.000342853 0.000154359 0.000077908 4 6 0.001817204 0.001092472 -0.000238021 5 6 -0.001531153 -0.000935032 0.000270768 6 6 0.000501835 0.000547061 -0.000274569 7 8 0.000537256 -0.000263918 0.000745413 8 6 -0.001211428 -0.000557133 0.000045156 9 6 0.001419350 0.001221859 -0.000861200 10 6 -0.000061743 -0.000308842 -0.000529094 11 6 -0.000626571 0.000378640 0.000150598 12 1 -0.000124769 0.000018237 0.000053793 13 1 0.000040560 -0.000143178 -0.000032204 14 1 -0.000023682 -0.000009404 0.000056573 15 1 0.000173888 0.000160946 -0.000017989 16 1 -0.000079280 0.000024635 0.000140493 17 8 -0.000162002 0.000123431 0.000149741 18 8 0.000421548 -0.000294330 0.000065009 19 1 0.000060416 -0.000111212 0.000088569 20 1 0.000008918 -0.000829264 0.000123677 21 1 -0.000310931 -0.000518719 -0.000297613 22 1 -0.000287859 0.000385472 -0.000179771 23 1 -0.000243878 0.000373285 0.000119649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001817204 RMS 0.000529960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001255895 RMS 0.000203767 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 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02027 0.00142 0.01225 0.01408 0.01525 Eigenvalues --- 0.01846 0.01912 0.02206 0.02287 0.02907 Eigenvalues --- 0.03235 0.03734 0.03842 0.04069 0.04152 Eigenvalues --- 0.04429 0.04679 0.04752 0.05066 0.05791 Eigenvalues --- 0.05898 0.06101 0.06680 0.06877 0.07404 Eigenvalues --- 0.07723 0.07915 0.08737 0.09209 0.09880 Eigenvalues --- 0.10285 0.11455 0.11856 0.13521 0.15247 Eigenvalues --- 0.15606 0.17549 0.20937 0.24163 0.25020 Eigenvalues --- 0.25550 0.27530 0.29355 0.30797 0.32082 Eigenvalues --- 0.33320 0.35326 0.35399 0.35554 0.35714 Eigenvalues --- 0.36422 0.36423 0.36672 0.36987 0.36988 Eigenvalues --- 0.37295 0.37483 0.38111 0.42368 0.42776 Eigenvalues --- 0.44838 1.11266 1.114591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D72 D90 D86 1 0.37322 0.37108 0.18995 -0.18882 -0.18849 D66 D91 D87 D65 R12 1 0.18443 -0.17823 -0.17790 0.17208 0.16798 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07074 -0.06591 -0.00029 -0.02027 2 R2 -0.30976 0.37322 0.00045 0.00142 3 R3 0.01961 -0.01306 -0.00019 0.01225 4 R4 0.00282 0.00049 0.00015 0.01408 5 R5 -0.04931 0.07227 0.00023 0.01525 6 R6 -0.00065 0.00097 -0.00028 0.01846 7 R7 0.06879 -0.05414 0.00030 0.01912 8 R8 -0.00065 -0.00003 -0.00005 0.02206 9 R9 -0.33036 0.37108 -0.00002 0.02287 10 R10 0.02413 -0.01460 -0.00007 0.02907 11 R11 0.00273 0.00033 -0.00040 0.03235 12 R12 -0.03638 0.16798 -0.00009 0.03734 13 R13 0.01463 -0.00286 -0.00020 0.03842 14 R14 0.08462 -0.03525 -0.00007 0.04069 15 R15 0.01331 -0.00491 0.00027 0.04152 16 R16 -0.00543 -0.00473 -0.00008 0.04429 17 R17 -0.00060 0.00420 0.00012 0.04679 18 R18 -0.00274 -0.00260 -0.00003 0.04752 19 R19 0.01622 0.00372 0.00004 0.05066 20 R20 -0.00066 0.00312 0.00030 0.05791 21 R21 0.00780 -0.00157 -0.00021 0.05898 22 R22 0.09029 0.16055 0.00072 0.06101 23 R23 0.00361 -0.00594 -0.00011 0.06680 24 R24 0.01295 -0.00664 -0.00036 0.06877 25 R25 -0.00148 0.00006 0.00041 0.07404 26 R26 0.00098 0.00280 0.00063 0.07723 27 R27 -0.00192 -0.00046 0.00074 0.07915 28 A1 0.03976 -0.03238 0.00001 0.08737 29 A2 -0.04031 0.02645 0.00032 0.09209 30 A3 -0.01949 0.00307 0.00039 0.09880 31 A4 0.07566 -0.02598 -0.00015 0.10285 32 A5 0.03867 -0.05188 0.00005 0.11455 33 A6 -0.00436 0.01672 -0.00001 0.11856 34 A7 -0.01449 0.00948 -0.00026 0.13521 35 A8 0.00427 -0.00672 -0.00005 0.15247 36 A9 0.02168 -0.01264 0.00012 0.15606 37 A10 -0.01783 0.00911 -0.00020 0.17549 38 A11 0.02314 -0.01643 -0.00082 0.20937 39 A12 0.00558 -0.00590 0.00032 0.24163 40 A13 0.05148 -0.03991 -0.00045 0.25020 41 A14 -0.04063 0.02704 0.00092 0.25550 42 A15 -0.01378 0.00495 0.00007 0.27530 43 A16 0.06126 -0.06087 0.00113 0.29355 44 A17 0.06516 -0.04069 0.00012 0.30797 45 A18 0.03708 -0.03594 -0.00006 0.32082 46 A19 -0.00439 0.01269 -0.00055 0.33320 47 A20 0.05451 -0.02310 0.00009 0.35326 48 A21 0.03610 -0.02744 0.00012 0.35399 49 A22 0.02121 -0.09526 -0.00005 0.35554 50 A23 0.00664 0.00513 0.00004 0.35714 51 A24 0.13971 -0.08984 -0.00001 0.36422 52 A25 -0.01227 0.02432 -0.00012 0.36423 53 A26 0.00392 -0.00234 -0.00022 0.36672 54 A27 -0.06355 0.05057 -0.00007 0.36987 55 A28 0.01249 -0.02782 0.00005 0.36988 56 A29 -0.01091 -0.00201 -0.00059 0.37295 57 A30 -0.00156 0.02988 0.00022 0.37483 58 A31 0.00994 0.01919 -0.00046 0.38111 59 A32 0.01583 -0.01669 0.00031 0.42368 60 A33 -0.00393 0.02771 0.00053 0.42776 61 A34 -0.01188 -0.01102 -0.00039 0.44838 62 A35 0.00720 -0.03875 -0.00001 1.11266 63 A36 0.03105 -0.03861 -0.00017 1.11459 64 A37 0.13577 -0.06411 0.000001000.00000 65 A38 -0.02016 -0.00302 0.000001000.00000 66 A39 -0.07911 0.04113 0.000001000.00000 67 A40 -0.00413 -0.02422 0.000001000.00000 68 A41 0.02293 0.02481 0.000001000.00000 69 A42 0.04003 -0.05156 0.000001000.00000 70 A43 0.09843 -0.01695 0.000001000.00000 71 A44 -0.02250 0.01947 0.000001000.00000 72 A45 -0.00329 0.01924 0.000001000.00000 73 A46 0.01173 -0.01741 0.000001000.00000 74 A47 0.01107 -0.01339 0.000001000.00000 75 A48 0.00470 -0.00620 0.000001000.00000 76 A49 -0.00039 -0.00357 0.000001000.00000 77 A50 -0.00675 0.00755 0.000001000.00000 78 A51 -0.00603 -0.00896 0.000001000.00000 79 A52 0.00630 0.01017 0.000001000.00000 80 A53 -0.00133 -0.00841 0.000001000.00000 81 A54 0.00339 0.00995 0.000001000.00000 82 A55 0.00561 -0.01011 0.000001000.00000 83 A56 -0.14801 0.10918 0.000001000.00000 84 A57 -0.08015 0.04896 0.000001000.00000 85 D1 0.02766 -0.05756 0.000001000.00000 86 D2 0.08228 -0.10382 0.000001000.00000 87 D3 0.13051 -0.10097 0.000001000.00000 88 D4 0.18512 -0.14723 0.000001000.00000 89 D5 -0.03675 0.02286 0.000001000.00000 90 D6 0.01787 -0.02340 0.000001000.00000 91 D7 -0.00002 0.01842 0.000001000.00000 92 D8 0.00837 0.04388 0.000001000.00000 93 D9 -0.02591 0.02522 0.000001000.00000 94 D10 0.01737 0.00289 0.000001000.00000 95 D11 0.02576 0.02835 0.000001000.00000 96 D12 -0.00852 0.00969 0.000001000.00000 97 D13 0.00011 -0.00042 0.000001000.00000 98 D14 0.00851 0.02503 0.000001000.00000 99 D15 -0.02578 0.00638 0.000001000.00000 100 D16 -0.13681 0.07962 0.000001000.00000 101 D17 -0.13197 0.06785 0.000001000.00000 102 D18 -0.13641 0.07202 0.000001000.00000 103 D19 -0.05336 0.03168 0.000001000.00000 104 D20 -0.04852 0.01991 0.000001000.00000 105 D21 -0.05296 0.02408 0.000001000.00000 106 D22 0.02979 -0.03790 0.000001000.00000 107 D23 0.03463 -0.04967 0.000001000.00000 108 D24 0.03019 -0.04549 0.000001000.00000 109 D25 0.01216 0.01037 0.000001000.00000 110 D26 0.06174 -0.04969 0.000001000.00000 111 D27 -0.03962 0.05552 0.000001000.00000 112 D28 0.00996 -0.00455 0.000001000.00000 113 D29 -0.03715 0.02466 0.000001000.00000 114 D30 -0.13721 0.09158 0.000001000.00000 115 D31 0.03414 -0.04069 0.000001000.00000 116 D32 -0.04758 0.03559 0.000001000.00000 117 D33 -0.08944 0.08646 0.000001000.00000 118 D34 -0.18950 0.15338 0.000001000.00000 119 D35 -0.01815 0.02112 0.000001000.00000 120 D36 -0.09987 0.09739 0.000001000.00000 121 D37 0.00860 -0.01648 0.000001000.00000 122 D38 0.01259 -0.00919 0.000001000.00000 123 D39 0.02726 -0.03098 0.000001000.00000 124 D40 -0.01366 -0.00196 0.000001000.00000 125 D41 -0.00966 0.00532 0.000001000.00000 126 D42 0.00501 -0.01647 0.000001000.00000 127 D43 0.00032 -0.00231 0.000001000.00000 128 D44 0.00432 0.00497 0.000001000.00000 129 D45 0.01899 -0.01682 0.000001000.00000 130 D46 0.11436 -0.09738 0.000001000.00000 131 D47 0.10300 -0.10965 0.000001000.00000 132 D48 0.11006 -0.12059 0.000001000.00000 133 D49 0.02063 -0.03001 0.000001000.00000 134 D50 0.00927 -0.04228 0.000001000.00000 135 D51 0.01633 -0.05322 0.000001000.00000 136 D52 -0.05431 0.02967 0.000001000.00000 137 D53 -0.06567 0.01740 0.000001000.00000 138 D54 -0.05861 0.00647 0.000001000.00000 139 D55 0.01728 -0.01716 0.000001000.00000 140 D56 0.00593 -0.02943 0.000001000.00000 141 D57 0.01299 -0.04036 0.000001000.00000 142 D58 0.02757 -0.03179 0.000001000.00000 143 D59 0.02968 -0.02914 0.000001000.00000 144 D60 0.00576 -0.00519 0.000001000.00000 145 D61 -0.03638 0.01056 0.000001000.00000 146 D62 -0.03256 0.02291 0.000001000.00000 147 D63 -0.02380 -0.01516 0.000001000.00000 148 D64 -0.01997 -0.00281 0.000001000.00000 149 D65 -0.21238 0.17208 0.000001000.00000 150 D66 -0.20855 0.18443 0.000001000.00000 151 D67 -0.00499 -0.00346 0.000001000.00000 152 D68 0.02477 -0.06347 0.000001000.00000 153 D69 -0.15305 0.09464 0.000001000.00000 154 D70 -0.02672 0.09185 0.000001000.00000 155 D71 0.00303 0.03184 0.000001000.00000 156 D72 -0.17479 0.18995 0.000001000.00000 157 D73 -0.03094 0.13879 0.000001000.00000 158 D74 0.15767 -0.09574 0.000001000.00000 159 D75 0.18742 -0.15576 0.000001000.00000 160 D76 0.00960 0.00236 0.000001000.00000 161 D77 0.15345 -0.04880 0.000001000.00000 162 D78 0.10721 -0.16372 0.000001000.00000 163 D79 -0.10344 0.05201 0.000001000.00000 164 D80 0.03509 -0.01023 0.000001000.00000 165 D81 0.03172 -0.02111 0.000001000.00000 166 D82 -0.03245 0.02978 0.000001000.00000 167 D83 -0.03135 0.02960 0.000001000.00000 168 D84 0.03403 -0.09344 0.000001000.00000 169 D85 0.01855 -0.03686 0.000001000.00000 170 D86 0.21202 -0.18849 0.000001000.00000 171 D87 0.03473 -0.17790 0.000001000.00000 172 D88 0.03266 -0.09377 0.000001000.00000 173 D89 0.01718 -0.03719 0.000001000.00000 174 D90 0.21064 -0.18882 0.000001000.00000 175 D91 0.03336 -0.17823 0.000001000.00000 176 D92 -0.00720 -0.01028 0.000001000.00000 177 D93 -0.01724 0.11954 0.000001000.00000 178 D94 -0.13145 0.06504 0.000001000.00000 179 D95 0.01703 0.01353 0.000001000.00000 180 D96 0.03112 0.02611 0.000001000.00000 181 D97 0.02296 0.03726 0.000001000.00000 182 D98 0.00414 0.04341 0.000001000.00000 183 D99 0.01822 0.05599 0.000001000.00000 184 D100 0.01007 0.06714 0.000001000.00000 185 D101 0.01308 0.02733 0.000001000.00000 186 D102 0.02716 0.03991 0.000001000.00000 187 D103 0.01901 0.05107 0.000001000.00000 188 D104 -0.04727 0.03613 0.000001000.00000 189 D105 -0.02365 0.00624 0.000001000.00000 190 D106 -0.03526 0.02336 0.000001000.00000 RFO step: Lambda0=4.255338747D-06 Lambda=-1.98577068D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02254645 RMS(Int)= 0.00036124 Iteration 2 RMS(Cart)= 0.00040770 RMS(Int)= 0.00016921 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00016921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59136 0.00027 0.00000 -0.00025 -0.00021 2.59115 R2 4.17686 0.00019 0.00000 0.00819 0.00804 4.18490 R3 2.86638 0.00049 0.00000 0.00278 0.00276 2.86913 R4 2.02958 -0.00001 0.00000 0.00016 0.00016 2.02974 R5 2.63840 -0.00075 0.00000 -0.00039 -0.00028 2.63812 R6 2.02620 -0.00008 0.00000 -0.00014 -0.00014 2.02605 R7 2.59136 -0.00026 0.00000 -0.00290 -0.00285 2.58851 R8 2.02616 0.00004 0.00000 0.00013 0.00013 2.02629 R9 4.24268 -0.00052 0.00000 0.01145 0.01138 4.25406 R10 2.86840 0.00059 0.00000 -0.00047 -0.00026 2.86814 R11 2.02995 -0.00014 0.00000 -0.00052 -0.00052 2.02943 R12 4.65779 -0.00040 0.00000 0.02755 0.02750 4.68529 R13 2.79638 0.00025 0.00000 -0.00037 -0.00036 2.79601 R14 2.58920 0.00008 0.00000 0.00056 0.00025 2.58945 R15 2.01259 -0.00006 0.00000 0.00006 0.00010 2.01269 R16 2.63693 -0.00013 0.00000 0.00004 0.00012 2.63705 R17 2.25185 -0.00011 0.00000 0.00023 0.00023 2.25208 R18 2.63245 0.00025 0.00000 -0.00082 -0.00074 2.63171 R19 2.79968 0.00002 0.00000 0.00146 0.00139 2.80107 R20 2.25222 -0.00011 0.00000 0.00000 0.00000 2.25221 R21 2.01365 -0.00015 0.00000 -0.00029 -0.00029 2.01336 R22 5.29502 0.00029 0.00000 -0.03828 -0.03844 5.25658 R23 2.95092 -0.00126 0.00000 -0.00507 -0.00498 2.94595 R24 2.04528 -0.00021 0.00000 -0.00116 -0.00058 2.04469 R25 2.05032 0.00004 0.00000 0.00003 0.00003 2.05034 R26 2.04408 -0.00005 0.00000 -0.00015 -0.00015 2.04392 R27 2.05021 0.00013 0.00000 0.00050 0.00050 2.05071 A1 1.72032 -0.00006 0.00000 -0.00496 -0.00497 1.71535 A2 2.08717 -0.00004 0.00000 0.00569 0.00579 2.09296 A3 2.08025 -0.00002 0.00000 -0.00143 -0.00142 2.07883 A4 1.64908 0.00001 0.00000 -0.00065 -0.00087 1.64821 A5 1.71282 0.00002 0.00000 0.00017 0.00032 1.71314 A6 2.03740 0.00007 0.00000 -0.00192 -0.00201 2.03539 A7 2.07222 0.00000 0.00000 0.00092 0.00079 2.07302 A8 2.09705 0.00011 0.00000 -0.00074 -0.00067 2.09638 A9 2.08666 -0.00010 0.00000 -0.00118 -0.00114 2.08553 A10 2.07816 -0.00004 0.00000 -0.00178 -0.00189 2.07627 A11 2.08578 0.00001 0.00000 -0.00040 -0.00034 2.08544 A12 2.09196 0.00003 0.00000 0.00208 0.00213 2.09408 A13 1.69935 0.00017 0.00000 0.00150 0.00160 1.70096 A14 2.10565 0.00006 0.00000 -0.00136 -0.00140 2.10425 A15 2.07999 -0.00010 0.00000 -0.00052 -0.00051 2.07948 A16 2.14239 0.00019 0.00000 0.00012 0.00011 2.14250 A17 1.62234 0.00014 0.00000 0.00456 0.00433 1.62667 A18 1.72690 -0.00015 0.00000 -0.00329 -0.00324 1.72366 A19 2.03286 -0.00002 0.00000 0.00081 0.00087 2.03372 A20 1.43767 0.00010 0.00000 -0.00317 -0.00327 1.43440 A21 1.44756 -0.00014 0.00000 0.00626 0.00631 1.45387 A22 1.66751 0.00010 0.00000 -0.02091 -0.02053 1.64697 A23 1.86441 0.00001 0.00000 0.00517 0.00478 1.86918 A24 1.54996 0.00005 0.00000 0.00939 0.00939 1.55935 A25 1.88865 -0.00014 0.00000 0.00136 0.00128 1.88993 A26 2.10319 0.00011 0.00000 -0.00078 -0.00077 2.10242 A27 2.21695 -0.00003 0.00000 0.00085 0.00092 2.21787 A28 1.85117 0.00039 0.00000 0.00018 0.00013 1.85130 A29 2.29450 -0.00011 0.00000 0.00006 0.00008 2.29459 A30 2.13751 -0.00028 0.00000 -0.00026 -0.00024 2.13727 A31 1.93394 -0.00049 0.00000 -0.00167 -0.00163 1.93231 A32 1.85007 0.00041 0.00000 0.00248 0.00229 1.85235 A33 2.14203 -0.00063 0.00000 -0.00165 -0.00156 2.14047 A34 2.29092 0.00022 0.00000 -0.00072 -0.00063 2.29029 A35 1.89281 -0.00021 0.00000 -0.00665 -0.00669 1.88612 A36 1.63532 0.00013 0.00000 0.00707 0.00729 1.64262 A37 1.57027 0.00006 0.00000 -0.00414 -0.00432 1.56594 A38 1.88832 -0.00016 0.00000 -0.00276 -0.00252 1.88580 A39 2.21112 0.00001 0.00000 0.00282 0.00284 2.21395 A40 1.79222 -0.00027 0.00000 -0.03258 -0.03271 1.75951 A41 2.10026 0.00018 0.00000 0.00211 0.00183 2.10209 A42 2.40966 0.00027 0.00000 0.02758 0.02737 2.43703 A43 0.93235 0.00013 0.00000 0.01345 0.01384 0.94619 A44 1.96223 0.00004 0.00000 0.00148 0.00104 1.96326 A45 1.93124 -0.00001 0.00000 0.00145 0.00142 1.93266 A46 1.85894 0.00025 0.00000 0.00549 0.00563 1.86457 A47 1.94158 -0.00004 0.00000 -0.00491 -0.00456 1.93701 A48 1.90175 -0.00038 0.00000 -0.00502 -0.00494 1.89681 A49 1.86327 0.00016 0.00000 0.00188 0.00175 1.86503 A50 1.96201 -0.00003 0.00000 0.00059 0.00031 1.96232 A51 1.92707 0.00019 0.00000 0.00353 0.00359 1.93066 A52 1.86725 0.00029 0.00000 0.00169 0.00180 1.86905 A53 1.94258 -0.00022 0.00000 -0.00531 -0.00524 1.93735 A54 1.89954 -0.00022 0.00000 -0.00112 -0.00103 1.89851 A55 1.86076 0.00001 0.00000 0.00085 0.00079 1.86155 A56 1.14493 -0.00008 0.00000 -0.00666 -0.00668 1.13825 A57 1.35275 0.00013 0.00000 0.02118 0.02093 1.37368 D1 -1.13383 -0.00007 0.00000 -0.00435 -0.00416 -1.13799 D2 1.75807 -0.00003 0.00000 -0.00902 -0.00885 1.74922 D3 0.61437 -0.00010 0.00000 -0.00667 -0.00674 0.60763 D4 -2.77691 -0.00007 0.00000 -0.01134 -0.01144 -2.78835 D5 -2.95538 -0.00005 0.00000 -0.00107 -0.00107 -2.95645 D6 -0.06348 -0.00001 0.00000 -0.00574 -0.00576 -0.06924 D7 0.94149 0.00002 0.00000 0.03197 0.03196 0.97345 D8 -0.98836 0.00018 0.00000 0.03354 0.03322 -0.95514 D9 -3.08980 -0.00001 0.00000 0.03146 0.03145 -3.05835 D10 -1.16759 0.00006 0.00000 0.02717 0.02710 -1.14048 D11 -3.09743 0.00023 0.00000 0.02873 0.02836 -3.06907 D12 1.08431 0.00004 0.00000 0.02666 0.02659 1.11091 D13 3.05885 -0.00001 0.00000 0.02923 0.02929 3.08814 D14 1.12901 0.00015 0.00000 0.03080 0.03054 1.15955 D15 -0.97243 -0.00004 0.00000 0.02872 0.02878 -0.94366 D16 -0.63013 0.00018 0.00000 0.03628 0.03638 -0.59375 D17 -2.81289 0.00021 0.00000 0.04053 0.04052 -2.77237 D18 1.45158 -0.00011 0.00000 0.03449 0.03453 1.48611 D19 1.15876 0.00011 0.00000 0.03127 0.03122 1.18998 D20 -1.02400 0.00014 0.00000 0.03551 0.03536 -0.98864 D21 -3.04271 -0.00018 0.00000 0.02948 0.02937 -3.01334 D22 2.92938 0.00015 0.00000 0.03076 0.03076 2.96014 D23 0.74662 0.00017 0.00000 0.03501 0.03490 0.78152 D24 -1.27209 -0.00014 0.00000 0.02897 0.02891 -1.24319 D25 0.00985 0.00006 0.00000 -0.01018 -0.01016 -0.00031 D26 2.90234 0.00009 0.00000 -0.01032 -0.01031 2.89203 D27 -2.88357 0.00000 0.00000 -0.00560 -0.00556 -2.88913 D28 0.00892 0.00002 0.00000 -0.00574 -0.00571 0.00321 D29 1.12458 0.00012 0.00000 0.00242 0.00231 1.12690 D30 -0.58361 -0.00017 0.00000 -0.00361 -0.00348 -0.58710 D31 2.94982 0.00002 0.00000 -0.00069 -0.00067 2.94916 D32 1.18613 0.00016 0.00000 -0.00900 -0.00905 1.17707 D33 -1.76701 0.00010 0.00000 0.00292 0.00283 -1.76419 D34 2.80797 -0.00019 0.00000 -0.00311 -0.00297 2.80500 D35 0.05823 0.00000 0.00000 -0.00019 -0.00015 0.05808 D36 -1.70547 0.00014 0.00000 -0.00850 -0.00854 -1.71401 D37 0.91783 -0.00017 0.00000 0.02221 0.02227 0.94009 D38 -1.01842 -0.00007 0.00000 0.02716 0.02728 -0.99114 D39 3.02156 -0.00006 0.00000 0.02167 0.02168 3.04324 D40 3.03700 -0.00006 0.00000 0.02187 0.02187 3.05887 D41 1.10076 0.00004 0.00000 0.02682 0.02688 1.12764 D42 -1.14244 0.00005 0.00000 0.02133 0.02128 -1.12116 D43 -1.19739 -0.00007 0.00000 0.02316 0.02318 -1.17421 D44 -3.13363 0.00003 0.00000 0.02812 0.02819 -3.10545 D45 0.90635 0.00004 0.00000 0.02263 0.02259 0.92894 D46 0.49718 0.00025 0.00000 0.03352 0.03352 0.53070 D47 2.67790 0.00008 0.00000 0.02969 0.02962 2.70752 D48 -1.58703 0.00035 0.00000 0.03347 0.03343 -1.55360 D49 -1.25437 -0.00005 0.00000 0.02918 0.02922 -1.22515 D50 0.92635 -0.00022 0.00000 0.02535 0.02532 0.95167 D51 2.94460 0.00005 0.00000 0.02913 0.02914 2.97374 D52 -3.02612 0.00005 0.00000 0.03040 0.03049 -2.99563 D53 -0.84540 -0.00012 0.00000 0.02657 0.02659 -0.81881 D54 1.17285 0.00015 0.00000 0.03035 0.03041 1.20325 D55 -1.66204 -0.00005 0.00000 0.03566 0.03574 -1.62630 D56 0.51868 -0.00022 0.00000 0.03183 0.03184 0.55052 D57 2.53693 0.00004 0.00000 0.03561 0.03566 2.57258 D58 -0.14167 -0.00008 0.00000 0.02565 0.02564 -0.11603 D59 1.98222 0.00010 0.00000 0.02189 0.02177 2.00399 D60 -2.24111 0.00009 0.00000 0.02204 0.02197 -2.21914 D61 -1.84469 0.00009 0.00000 0.01187 0.01196 -1.83273 D62 1.29219 -0.00004 0.00000 0.00786 0.00805 1.30024 D63 0.07092 0.00010 0.00000 0.00969 0.00953 0.08045 D64 -3.07539 -0.00002 0.00000 0.00569 0.00562 -3.06977 D65 2.83483 -0.00005 0.00000 0.01340 0.01325 2.84808 D66 -0.31147 -0.00017 0.00000 0.00940 0.00934 -0.30213 D67 0.04531 -0.00008 0.00000 -0.03424 -0.03422 0.01109 D68 1.79831 -0.00009 0.00000 -0.03002 -0.02966 1.76866 D69 -1.77597 0.00001 0.00000 -0.02444 -0.02415 -1.80012 D70 -1.73264 -0.00015 0.00000 -0.01343 -0.01364 -1.74628 D71 0.02037 -0.00015 0.00000 -0.00921 -0.00907 0.01129 D72 2.72927 -0.00005 0.00000 -0.00363 -0.00357 2.72570 D73 -2.61920 -0.00009 0.00000 -0.01199 -0.01207 -2.63126 D74 1.81823 -0.00002 0.00000 -0.01700 -0.01721 1.80102 D75 -2.71195 -0.00002 0.00000 -0.01278 -0.01265 -2.72460 D76 -0.00305 0.00008 0.00000 -0.00720 -0.00714 -0.01019 D77 0.93167 0.00004 0.00000 -0.01556 -0.01564 0.91604 D78 1.67078 0.00015 0.00000 -0.01877 -0.01833 1.65245 D79 -1.92500 -0.00005 0.00000 -0.01431 -0.01389 -1.93889 D80 -0.14109 0.00004 0.00000 -0.00622 -0.00606 -0.14715 D81 3.00470 0.00015 0.00000 -0.00267 -0.00260 3.00210 D82 0.15299 -0.00012 0.00000 0.00098 0.00089 0.15388 D83 -3.00593 -0.00001 0.00000 0.00722 0.00698 -2.99895 D84 1.82934 -0.00007 0.00000 0.00029 0.00033 1.82967 D85 -0.10444 0.00015 0.00000 0.00528 0.00525 -0.09920 D86 -2.84585 0.00009 0.00000 -0.00019 -0.00023 -2.84608 D87 2.25830 -0.00032 0.00000 -0.02727 -0.02807 2.23023 D88 -1.29287 -0.00018 0.00000 -0.00669 -0.00649 -1.29935 D89 3.05654 0.00004 0.00000 -0.00169 -0.00157 3.05497 D90 0.31514 -0.00002 0.00000 -0.00716 -0.00705 0.30809 D91 -0.86390 -0.00043 0.00000 -0.03424 -0.03489 -0.89879 D92 1.18310 -0.00006 0.00000 0.03596 0.03584 1.21894 D93 -1.20520 0.00038 0.00000 0.06086 0.06150 -1.14369 D94 -2.89132 0.00012 0.00000 0.06057 0.06026 -2.83106 D95 0.08466 -0.00018 0.00000 -0.04536 -0.04540 0.03926 D96 -2.08752 -0.00024 0.00000 -0.04639 -0.04636 -2.13388 D97 2.14995 0.00001 0.00000 -0.04364 -0.04365 2.10630 D98 2.26175 -0.00019 0.00000 -0.04612 -0.04626 2.21549 D99 0.08956 -0.00025 0.00000 -0.04714 -0.04721 0.04235 D100 -1.95614 0.00000 0.00000 -0.04439 -0.04451 -2.00065 D101 -1.97189 -0.00026 0.00000 -0.04981 -0.04980 -2.02169 D102 2.13911 -0.00032 0.00000 -0.05084 -0.05075 2.08836 D103 0.09341 -0.00006 0.00000 -0.04808 -0.04805 0.04535 D104 0.75879 -0.00011 0.00000 -0.01618 -0.01635 0.74244 D105 -1.43562 -0.00013 0.00000 -0.01554 -0.01537 -1.45099 D106 2.77479 0.00026 0.00000 -0.00788 -0.00794 2.76686 Item Value Threshold Converged? Maximum Force 0.001256 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.095418 0.001800 NO RMS Displacement 0.022535 0.001200 NO Predicted change in Energy=-1.047652D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.697691 1.563334 -0.152144 2 6 0 -2.624102 0.860853 1.023114 3 6 0 -2.712319 -0.531729 0.980293 4 6 0 -2.869578 -1.149409 -0.232161 5 6 0 -0.892417 -0.548229 -1.124971 6 6 0 -0.093820 -1.080959 0.000913 7 8 0 0.327769 0.028676 0.734599 8 6 0 0.022847 1.209064 0.061429 9 6 0 -0.831950 0.820141 -1.085374 10 6 0 -3.594398 1.070719 -1.273938 11 6 0 -3.667861 -0.485119 -1.338978 12 1 0 -2.460433 2.610895 -0.150456 13 1 0 -2.272222 1.340253 1.915214 14 1 0 -2.429905 -1.105193 1.841186 15 1 0 -2.759433 -2.215878 -0.294037 16 1 0 -1.103898 -1.157325 -1.972702 17 8 0 0.183897 -2.197102 0.312954 18 8 0 0.411815 2.275326 0.425057 19 1 0 -0.979018 1.490085 -1.900650 20 1 0 -3.281662 1.483881 -2.223794 21 1 0 -4.588307 1.457488 -1.074516 22 1 0 -3.351217 -0.847998 -2.307435 23 1 0 -4.701452 -0.791504 -1.214672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371178 0.000000 3 C 2.381579 1.396030 0.000000 4 C 2.719361 2.382673 1.369782 0.000000 5 C 2.943485 3.098147 2.782886 2.251154 0.000000 6 C 3.714278 3.349307 2.849101 2.786367 1.479586 7 O 3.506408 3.080471 3.101057 3.541968 2.297754 8 C 2.751809 2.837680 3.369838 3.743623 2.309401 9 C 2.214553 2.767524 3.103276 2.959566 1.370278 10 C 1.518280 2.502393 2.903009 2.557270 3.153392 11 C 2.558508 2.912139 2.508835 1.517755 2.784398 12 H 1.074094 2.113457 3.349346 3.783379 3.659018 13 H 2.122442 1.072140 2.138241 3.341627 3.835747 14 H 3.341573 2.138291 1.072266 2.119913 3.387058 15 H 3.782379 3.349549 2.112462 1.073926 2.637660 16 H 3.640960 3.919053 3.420317 2.479349 1.065068 17 O 4.760331 4.211921 3.406887 3.273915 2.438209 18 O 3.241778 3.402234 4.236515 4.788349 3.475064 19 H 2.452851 3.413302 3.923251 3.650343 2.182637 20 H 2.153849 3.370899 3.827925 3.327256 3.323458 21 H 2.106276 2.934984 3.420315 3.234116 4.205359 22 H 3.299530 3.813322 3.364131 2.151648 2.744773 23 H 3.269447 3.471794 2.973550 2.109309 3.817849 6 7 8 9 10 6 C 0.000000 7 O 1.395465 0.000000 8 C 2.293791 1.392641 0.000000 9 C 2.310635 2.298623 1.482261 0.000000 10 C 4.302210 4.528076 3.858343 2.780192 0.000000 11 C 3.863172 4.530868 4.295663 3.132157 1.558928 12 H 4.387887 3.901954 2.859494 2.594769 2.218159 13 H 3.777863 3.142299 2.953147 3.368743 3.462873 14 H 2.973968 3.180403 3.813045 3.850341 3.974246 15 H 2.912135 3.953091 4.426925 3.682230 3.529744 16 H 2.218388 3.284166 3.317686 2.184417 3.413947 17 O 1.191752 2.269928 3.419235 3.477215 5.241412 18 O 3.420557 2.269430 1.191820 2.438425 4.515241 19 H 3.318100 3.284501 2.220915 1.065425 2.721920 20 H 4.657259 4.888527 4.027102 2.781661 1.082004 21 H 5.272635 5.429752 4.755505 3.810059 1.084995 22 H 3.999172 4.853603 4.607313 3.259268 2.192881 23 H 4.774065 5.455769 5.286748 4.193705 2.167246 11 12 13 14 15 11 C 0.000000 12 H 3.529273 0.000000 13 H 3.983661 2.432478 0.000000 14 H 3.468496 4.216263 2.451642 0.000000 15 H 2.216454 4.838156 4.214763 2.429277 0.000000 16 H 2.725320 4.400028 4.766420 4.038162 2.584423 17 O 4.527229 5.506729 4.594849 3.218652 3.005325 18 O 5.232173 2.948496 3.209203 4.637747 5.544801 19 H 3.383310 2.552251 4.031830 4.779318 4.414210 20 H 2.192946 2.498661 4.262744 4.894165 4.205342 21 H 2.165845 2.590769 3.783713 4.441548 4.177026 22 H 1.081598 4.172528 4.876826 4.257466 2.505010 23 H 1.085188 4.210824 4.499081 3.820548 2.578341 16 17 18 19 20 16 H 0.000000 17 O 2.822017 0.000000 18 O 4.453058 4.479635 0.000000 19 H 2.651333 4.455084 2.821336 0.000000 20 H 3.432444 5.656397 4.613520 2.325216 0.000000 21 H 4.448043 6.168876 5.283824 3.702773 1.740361 22 H 2.293070 4.602560 5.601970 3.355508 2.334415 23 H 3.694702 5.308105 6.183822 4.419585 2.865573 21 22 23 21 H 0.000000 22 H 2.892360 0.000000 23 H 2.256194 1.737946 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 1.232946 -1.358598 0.319482 2 6 0 0.802448 -0.688759 1.435778 3 6 0 0.824078 0.707098 1.431977 4 6 0 1.274188 1.360447 0.315357 5 6 0 -0.347315 0.684406 -1.092261 6 6 0 -1.451321 1.150347 -0.224365 7 8 0 -1.997601 0.004205 0.354653 8 6 0 -1.456906 -1.143433 -0.219825 9 6 0 -0.342717 -0.685837 -1.083702 10 6 0 2.374952 -0.796002 -0.507852 11 6 0 2.379734 0.762673 -0.535533 12 1 0 1.060943 -2.416281 0.246009 13 1 0 0.245831 -1.205954 2.192198 14 1 0 0.286153 1.245351 2.187407 15 1 0 1.128091 2.421398 0.235628 16 1 0 0.055363 1.323159 -1.843403 17 8 0 -1.863469 2.243771 0.009793 18 8 0 -1.872773 -2.235853 0.012790 19 1 0 0.057930 -1.328154 -1.833397 20 1 0 2.357179 -1.201277 -1.510932 21 1 0 3.295437 -1.138175 -0.046505 22 1 0 2.321616 1.132536 -1.550263 23 1 0 3.321670 1.116359 -0.128966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364586 0.8959026 0.6732768 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8563927521 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004732 0.000698 0.001480 Ang= -0.57 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610303981 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001113505 0.000737750 0.000434576 2 6 0.000146091 0.000238039 -0.000308380 3 6 -0.000295804 -0.000204237 0.000033867 4 6 0.000507130 -0.000209202 -0.000712772 5 6 -0.000423258 -0.000231617 0.000012771 6 6 0.000095560 0.000247640 0.000082562 7 8 0.000280596 -0.000283174 0.000074717 8 6 -0.000278062 0.000364606 -0.000333118 9 6 0.001239909 -0.000753415 -0.000033619 10 6 0.000054800 0.000229046 -0.000025102 11 6 -0.000047245 -0.000254218 -0.000047094 12 1 -0.000062070 0.000001260 -0.000018682 13 1 -0.000079214 0.000093041 -0.000015510 14 1 -0.000100041 -0.000020506 -0.000058165 15 1 0.000241674 -0.000049399 -0.000100813 16 1 -0.000386191 0.000115239 0.000172945 17 8 -0.000026690 0.000124119 -0.000037691 18 8 -0.000000729 -0.000114414 0.000095289 19 1 -0.000066544 -0.000072552 0.000101014 20 1 0.000001894 0.000065519 0.000283137 21 1 0.000208780 0.000351040 -0.000008857 22 1 -0.000065704 -0.000297298 0.000083791 23 1 0.000168623 -0.000077268 0.000325134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239909 RMS 0.000317602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000810379 RMS 0.000130464 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 25 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 --- -0.02901 0.00067 0.00933 0.01413 0.01486 Eigenvalues --- 0.01814 0.01904 0.02226 0.02292 0.02609 Eigenvalues --- 0.03043 0.03754 0.03835 0.03978 0.04086 Eigenvalues --- 0.04407 0.04692 0.04772 0.05101 0.05706 Eigenvalues --- 0.05963 0.06102 0.06647 0.06802 0.07186 Eigenvalues --- 0.07624 0.07943 0.08730 0.09001 0.09815 Eigenvalues --- 0.10286 0.11449 0.11785 0.13522 0.15234 Eigenvalues --- 0.15598 0.17524 0.21082 0.24232 0.25022 Eigenvalues --- 0.25588 0.27909 0.29386 0.30779 0.32071 Eigenvalues --- 0.33332 0.35297 0.35400 0.35554 0.35714 Eigenvalues --- 0.36422 0.36424 0.36645 0.36987 0.36988 Eigenvalues --- 0.37324 0.37472 0.38135 0.42348 0.42720 Eigenvalues --- 0.45038 1.11266 1.114701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 R12 D66 D72 1 0.45968 0.30663 0.23754 0.20518 0.18624 D75 D65 D86 D78 D34 1 -0.17381 0.17299 -0.16589 -0.16479 0.16303 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06960 -0.06830 -0.00003 -0.02901 2 R2 -0.30636 0.30663 0.00021 0.00067 3 R3 0.01914 -0.01346 -0.00016 0.00933 4 R4 0.00274 0.00061 -0.00008 0.01413 5 R5 -0.04884 0.08140 -0.00015 0.01486 6 R6 -0.00061 0.00165 0.00002 0.01814 7 R7 0.06850 -0.06044 -0.00006 0.01904 8 R8 -0.00067 -0.00016 0.00008 0.02226 9 R9 -0.32840 0.45968 -0.00006 0.02292 10 R10 0.02266 -0.01517 -0.00008 0.02609 11 R11 0.00279 0.00055 -0.00014 0.03043 12 R12 -0.03828 0.23754 0.00017 0.03754 13 R13 0.01428 -0.00819 0.00006 0.03835 14 R14 0.08389 -0.03692 0.00024 0.03978 15 R15 0.01373 -0.00701 -0.00001 0.04086 16 R16 -0.00542 0.00376 0.00000 0.04407 17 R17 -0.00062 0.00549 0.00006 0.04692 18 R18 -0.00241 -0.00577 -0.00003 0.04772 19 R19 0.01578 0.01138 -0.00034 0.05101 20 R20 -0.00063 0.00402 0.00017 0.05706 21 R21 0.00774 -0.00022 0.00004 0.05963 22 R22 0.10191 0.09208 -0.00002 0.06102 23 R23 0.00454 -0.00198 0.00024 0.06647 24 R24 0.01195 -0.00457 -0.00022 0.06802 25 R25 -0.00146 0.00097 0.00031 0.07186 26 R26 0.00099 0.00284 -0.00029 0.07624 27 R27 -0.00200 -0.00096 -0.00049 0.07943 28 A1 0.04008 -0.01595 0.00002 0.08730 29 A2 -0.04043 0.02447 0.00059 0.09001 30 A3 -0.01852 0.00233 0.00005 0.09815 31 A4 0.07550 -0.03063 0.00074 0.10286 32 A5 0.03746 -0.05808 -0.00009 0.11449 33 A6 -0.00391 0.01623 0.00024 0.11785 34 A7 -0.01448 0.01013 -0.00011 0.13522 35 A8 0.00440 -0.00958 0.00000 0.15234 36 A9 0.02169 -0.01141 -0.00011 0.15598 37 A10 -0.01702 0.01023 -0.00032 0.17524 38 A11 0.02273 -0.01664 0.00011 0.21082 39 A12 0.00496 -0.00427 -0.00010 0.24232 40 A13 0.05122 -0.04756 -0.00008 0.25022 41 A14 -0.04009 0.03324 -0.00037 0.25588 42 A15 -0.01387 0.00830 0.00066 0.27909 43 A16 0.06004 -0.07419 -0.00047 0.29386 44 A17 0.06320 -0.06175 0.00002 0.30779 45 A18 0.03681 -0.02784 -0.00007 0.32071 46 A19 -0.00431 0.01141 0.00005 0.33332 47 A20 0.05498 -0.04734 -0.00029 0.35297 48 A21 0.03435 -0.01056 -0.00008 0.35400 49 A22 0.02288 -0.09368 0.00000 0.35554 50 A23 0.00565 -0.01939 -0.00009 0.35714 51 A24 0.13819 -0.09557 0.00000 0.36422 52 A25 -0.01198 0.03103 0.00007 0.36424 53 A26 0.00616 0.00666 0.00009 0.36645 54 A27 -0.06472 0.04643 0.00000 0.36987 55 A28 0.01223 -0.03424 -0.00005 0.36988 56 A29 -0.01074 0.00296 0.00002 0.37324 57 A30 -0.00146 0.03152 -0.00013 0.37472 58 A31 0.01014 0.02836 0.00019 0.38135 59 A32 0.01539 -0.02292 -0.00036 0.42348 60 A33 -0.00375 0.03777 0.00009 0.42720 61 A34 -0.01164 -0.01524 0.00026 0.45038 62 A35 0.00789 -0.01296 0.00003 1.11266 63 A36 0.02847 -0.03669 -0.00015 1.11470 64 A37 0.13593 -0.06919 0.000001000.00000 65 A38 -0.01983 -0.00248 0.000001000.00000 66 A39 -0.07791 0.02873 0.000001000.00000 67 A40 0.00273 -0.00943 0.000001000.00000 68 A41 0.02272 0.02682 0.000001000.00000 69 A42 0.03351 -0.04458 0.000001000.00000 70 A43 0.09172 -0.03362 0.000001000.00000 71 A44 -0.02095 0.02035 0.000001000.00000 72 A45 -0.00415 0.01794 0.000001000.00000 73 A46 0.00981 -0.01663 0.000001000.00000 74 A47 0.01120 -0.00587 0.000001000.00000 75 A48 0.00556 -0.01074 0.000001000.00000 76 A49 -0.00026 -0.00763 0.000001000.00000 77 A50 -0.00758 0.00884 0.000001000.00000 78 A51 -0.00632 -0.00599 0.000001000.00000 79 A52 0.00596 0.00769 0.000001000.00000 80 A53 -0.00011 -0.00517 0.000001000.00000 81 A54 0.00400 0.00578 0.000001000.00000 82 A55 0.00520 -0.01151 0.000001000.00000 83 A56 -0.14608 0.12186 0.000001000.00000 84 A57 -0.08465 0.04735 0.000001000.00000 85 D1 0.02757 -0.05609 0.000001000.00000 86 D2 0.08195 -0.10568 0.000001000.00000 87 D3 0.13105 -0.09588 0.000001000.00000 88 D4 0.18544 -0.14546 0.000001000.00000 89 D5 -0.03577 0.02157 0.000001000.00000 90 D6 0.01861 -0.02802 0.000001000.00000 91 D7 -0.00676 0.01672 0.000001000.00000 92 D8 0.00222 0.03571 0.000001000.00000 93 D9 -0.03258 0.01573 0.000001000.00000 94 D10 0.01120 0.00110 0.000001000.00000 95 D11 0.02018 0.02009 0.000001000.00000 96 D12 -0.01462 0.00010 0.000001000.00000 97 D13 -0.00620 0.00016 0.000001000.00000 98 D14 0.00278 0.01915 0.000001000.00000 99 D15 -0.03203 -0.00083 0.000001000.00000 100 D16 -0.14396 0.07984 0.000001000.00000 101 D17 -0.13983 0.05855 0.000001000.00000 102 D18 -0.14293 0.06773 0.000001000.00000 103 D19 -0.05953 0.04759 0.000001000.00000 104 D20 -0.05540 0.02630 0.000001000.00000 105 D21 -0.05850 0.03548 0.000001000.00000 106 D22 0.02200 -0.03143 0.000001000.00000 107 D23 0.02613 -0.05272 0.000001000.00000 108 D24 0.02302 -0.04354 0.000001000.00000 109 D25 0.01439 -0.00643 0.000001000.00000 110 D26 0.06272 -0.05470 0.000001000.00000 111 D27 -0.03713 0.04259 0.000001000.00000 112 D28 0.01120 -0.00568 0.000001000.00000 113 D29 -0.03746 0.01771 0.000001000.00000 114 D30 -0.13494 0.11273 0.000001000.00000 115 D31 0.03326 -0.04177 0.000001000.00000 116 D32 -0.04551 0.01837 0.000001000.00000 117 D33 -0.08860 0.06801 0.000001000.00000 118 D34 -0.18608 0.16303 0.000001000.00000 119 D35 -0.01788 0.00854 0.000001000.00000 120 D36 -0.09665 0.06867 0.000001000.00000 121 D37 0.00306 -0.00735 0.000001000.00000 122 D38 0.00652 -0.00307 0.000001000.00000 123 D39 0.02128 -0.01146 0.000001000.00000 124 D40 -0.01849 0.00802 0.000001000.00000 125 D41 -0.01503 0.01231 0.000001000.00000 126 D42 -0.00028 0.00392 0.000001000.00000 127 D43 -0.00482 0.00318 0.000001000.00000 128 D44 -0.00136 0.00746 0.000001000.00000 129 D45 0.01339 -0.00093 0.000001000.00000 130 D46 0.10586 -0.11244 0.000001000.00000 131 D47 0.09526 -0.11723 0.000001000.00000 132 D48 0.10152 -0.12971 0.000001000.00000 133 D49 0.01385 -0.02445 0.000001000.00000 134 D50 0.00325 -0.02923 0.000001000.00000 135 D51 0.00950 -0.04171 0.000001000.00000 136 D52 -0.05991 0.03732 0.000001000.00000 137 D53 -0.07051 0.03253 0.000001000.00000 138 D54 -0.06426 0.02005 0.000001000.00000 139 D55 0.00996 -0.00296 0.000001000.00000 140 D56 -0.00064 -0.00774 0.000001000.00000 141 D57 0.00562 -0.02022 0.000001000.00000 142 D58 0.02141 -0.00870 0.000001000.00000 143 D59 0.02367 -0.01743 0.000001000.00000 144 D60 0.00040 0.00638 0.000001000.00000 145 D61 -0.03754 0.00704 0.000001000.00000 146 D62 -0.03283 0.03923 0.000001000.00000 147 D63 -0.02522 -0.04299 0.000001000.00000 148 D64 -0.02051 -0.01080 0.000001000.00000 149 D65 -0.21250 0.17299 0.000001000.00000 150 D66 -0.20779 0.20518 0.000001000.00000 151 D67 0.00105 -0.00426 0.000001000.00000 152 D68 0.02832 -0.05153 0.000001000.00000 153 D69 -0.14916 0.08549 0.000001000.00000 154 D70 -0.02226 0.09648 0.000001000.00000 155 D71 0.00501 0.04921 0.000001000.00000 156 D72 -0.17247 0.18624 0.000001000.00000 157 D73 -0.02660 0.12601 0.000001000.00000 158 D74 0.16016 -0.12654 0.000001000.00000 159 D75 0.18744 -0.17381 0.000001000.00000 160 D76 0.00996 -0.03678 0.000001000.00000 161 D77 0.15583 -0.09700 0.000001000.00000 162 D78 0.10819 -0.16479 0.000001000.00000 163 D79 -0.10049 0.08891 0.000001000.00000 164 D80 0.03530 0.01647 0.000001000.00000 165 D81 0.03118 -0.01199 0.000001000.00000 166 D82 -0.03174 0.01341 0.000001000.00000 167 D83 -0.03184 -0.01864 0.000001000.00000 168 D84 0.03207 -0.06620 0.000001000.00000 169 D85 0.01690 -0.03809 0.000001000.00000 170 D86 0.20919 -0.16589 0.000001000.00000 171 D87 0.03704 -0.13332 0.000001000.00000 172 D88 0.03209 -0.03079 0.000001000.00000 173 D89 0.01691 -0.00268 0.000001000.00000 174 D90 0.20920 -0.13047 0.000001000.00000 175 D91 0.03705 -0.09791 0.000001000.00000 176 D92 -0.01510 0.01314 0.000001000.00000 177 D93 -0.02705 0.10127 0.000001000.00000 178 D94 -0.14577 0.06772 0.000001000.00000 179 D95 0.02728 0.01865 0.000001000.00000 180 D96 0.04137 0.02386 0.000001000.00000 181 D97 0.03268 0.03736 0.000001000.00000 182 D98 0.01465 0.05311 0.000001000.00000 183 D99 0.02873 0.05832 0.000001000.00000 184 D100 0.02005 0.07183 0.000001000.00000 185 D101 0.02417 0.03394 0.000001000.00000 186 D102 0.03825 0.03915 0.000001000.00000 187 D103 0.02957 0.05265 0.000001000.00000 188 D104 -0.04136 0.02878 0.000001000.00000 189 D105 -0.01929 -0.00673 0.000001000.00000 190 D106 -0.03201 0.01401 0.000001000.00000 RFO step: Lambda0=3.529407863D-08 Lambda=-8.95403862D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02170776 RMS(Int)= 0.00029031 Iteration 2 RMS(Cart)= 0.00033037 RMS(Int)= 0.00011375 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59115 -0.00023 0.00000 -0.00125 -0.00119 2.58996 R2 4.18490 0.00081 0.00000 0.01362 0.01354 4.19844 R3 2.86913 -0.00034 0.00000 -0.00143 -0.00144 2.86769 R4 2.02974 -0.00001 0.00000 0.00013 0.00013 2.02987 R5 2.63812 0.00046 0.00000 0.00246 0.00254 2.64065 R6 2.02605 0.00000 0.00000 0.00010 0.00010 2.02615 R7 2.58851 0.00006 0.00000 -0.00103 -0.00102 2.58750 R8 2.02629 -0.00006 0.00000 -0.00025 -0.00025 2.02604 R9 4.25406 -0.00014 0.00000 0.00907 0.00898 4.26304 R10 2.86814 -0.00031 0.00000 -0.00217 -0.00201 2.86613 R11 2.02943 0.00008 0.00000 0.00025 0.00025 2.02968 R12 4.68529 -0.00034 0.00000 0.01337 0.01337 4.69867 R13 2.79601 0.00004 0.00000 -0.00018 -0.00017 2.79584 R14 2.58945 -0.00005 0.00000 -0.00220 -0.00238 2.58707 R15 2.01269 0.00000 0.00000 0.00006 0.00013 2.01282 R16 2.63705 -0.00014 0.00000 0.00050 0.00055 2.63760 R17 2.25208 -0.00013 0.00000 -0.00013 -0.00013 2.25195 R18 2.63171 0.00016 0.00000 -0.00007 -0.00002 2.63169 R19 2.80107 -0.00012 0.00000 -0.00004 -0.00009 2.80098 R20 2.25221 -0.00007 0.00000 -0.00029 -0.00029 2.25193 R21 2.01336 -0.00011 0.00000 -0.00034 -0.00034 2.01302 R22 5.25658 0.00014 0.00000 -0.04341 -0.04357 5.21301 R23 2.94595 0.00066 0.00000 0.00531 0.00535 2.95130 R24 2.04469 -0.00023 0.00000 -0.00039 -0.00004 2.04465 R25 2.05034 -0.00007 0.00000 -0.00042 -0.00042 2.04993 R26 2.04392 0.00001 0.00000 -0.00003 -0.00003 2.04389 R27 2.05071 -0.00010 0.00000 -0.00039 -0.00039 2.05032 A1 1.71535 -0.00009 0.00000 -0.00530 -0.00530 1.71005 A2 2.09296 -0.00005 0.00000 0.00391 0.00393 2.09690 A3 2.07883 0.00007 0.00000 0.00047 0.00049 2.07932 A4 1.64821 -0.00008 0.00000 -0.00352 -0.00368 1.64453 A5 1.71314 0.00012 0.00000 0.00316 0.00329 1.71644 A6 2.03539 0.00000 0.00000 -0.00201 -0.00205 2.03334 A7 2.07302 0.00005 0.00000 0.00184 0.00176 2.07477 A8 2.09638 -0.00009 0.00000 -0.00278 -0.00275 2.09363 A9 2.08553 0.00004 0.00000 0.00002 0.00005 2.08558 A10 2.07627 0.00005 0.00000 0.00079 0.00066 2.07693 A11 2.08544 0.00003 0.00000 -0.00074 -0.00068 2.08476 A12 2.09408 -0.00008 0.00000 -0.00012 -0.00005 2.09403 A13 1.70096 0.00007 0.00000 0.00355 0.00358 1.70454 A14 2.10425 -0.00018 0.00000 -0.00599 -0.00602 2.09822 A15 2.07948 0.00010 0.00000 0.00121 0.00122 2.08070 A16 2.14250 0.00011 0.00000 0.00367 0.00350 2.14600 A17 1.62667 0.00008 0.00000 0.00236 0.00225 1.62892 A18 1.72366 -0.00009 0.00000 -0.00441 -0.00438 1.71928 A19 2.03372 0.00006 0.00000 0.00412 0.00417 2.03789 A20 1.43440 0.00007 0.00000 -0.00659 -0.00660 1.42780 A21 1.45387 -0.00009 0.00000 0.00624 0.00632 1.46019 A22 1.64697 0.00010 0.00000 -0.01075 -0.01051 1.63646 A23 1.86918 0.00011 0.00000 0.00426 0.00395 1.87313 A24 1.55935 -0.00012 0.00000 0.00282 0.00285 1.56220 A25 1.88993 -0.00014 0.00000 -0.00155 -0.00158 1.88835 A26 2.10242 0.00007 0.00000 0.00220 0.00216 2.10458 A27 2.21787 0.00004 0.00000 0.00045 0.00053 2.21839 A28 1.85130 0.00017 0.00000 0.00116 0.00112 1.85242 A29 2.29459 -0.00008 0.00000 -0.00004 -0.00002 2.29457 A30 2.13727 -0.00008 0.00000 -0.00111 -0.00109 2.13618 A31 1.93231 -0.00014 0.00000 -0.00192 -0.00190 1.93041 A32 1.85235 0.00003 0.00000 -0.00036 -0.00047 1.85188 A33 2.14047 -0.00015 0.00000 -0.00025 -0.00020 2.14027 A34 2.29029 0.00012 0.00000 0.00062 0.00068 2.29097 A35 1.88612 0.00001 0.00000 -0.00332 -0.00350 1.88262 A36 1.64262 0.00006 0.00000 0.01789 0.01807 1.66069 A37 1.56594 -0.00010 0.00000 -0.01073 -0.01077 1.55518 A38 1.88580 0.00009 0.00000 0.00148 0.00163 1.88743 A39 2.21395 -0.00002 0.00000 0.00301 0.00296 2.21692 A40 1.75951 0.00000 0.00000 -0.02735 -0.02755 1.73195 A41 2.10209 -0.00005 0.00000 -0.00535 -0.00544 2.09665 A42 2.43703 -0.00011 0.00000 0.02997 0.03004 2.46707 A43 0.94619 0.00002 0.00000 0.00742 0.00787 0.95406 A44 1.96326 0.00004 0.00000 0.00063 0.00025 1.96351 A45 1.93266 0.00002 0.00000 -0.00392 -0.00383 1.92883 A46 1.86457 -0.00025 0.00000 -0.00234 -0.00228 1.86229 A47 1.93701 -0.00005 0.00000 0.00169 0.00186 1.93888 A48 1.89681 0.00025 0.00000 0.00616 0.00632 1.90312 A49 1.86503 -0.00001 0.00000 -0.00229 -0.00241 1.86262 A50 1.96232 0.00004 0.00000 0.00155 0.00127 1.96359 A51 1.93066 -0.00018 0.00000 -0.00211 -0.00204 1.92861 A52 1.86905 -0.00016 0.00000 -0.00610 -0.00600 1.86305 A53 1.93735 0.00015 0.00000 0.00272 0.00279 1.94014 A54 1.89851 0.00010 0.00000 0.00258 0.00269 1.90120 A55 1.86155 0.00005 0.00000 0.00109 0.00103 1.86258 A56 1.13825 0.00009 0.00000 -0.00149 -0.00154 1.13671 A57 1.37368 0.00010 0.00000 0.02130 0.02117 1.39484 D1 -1.13799 0.00018 0.00000 0.00106 0.00120 -1.13679 D2 1.74922 0.00017 0.00000 -0.00302 -0.00290 1.74632 D3 0.60763 0.00001 0.00000 -0.00535 -0.00542 0.60221 D4 -2.78835 0.00001 0.00000 -0.00944 -0.00951 -2.79787 D5 -2.95645 0.00006 0.00000 0.00043 0.00041 -2.95604 D6 -0.06924 0.00006 0.00000 -0.00365 -0.00369 -0.07292 D7 0.97345 0.00000 0.00000 0.02978 0.02977 1.00322 D8 -0.95514 -0.00012 0.00000 0.02214 0.02194 -0.93319 D9 -3.05835 -0.00006 0.00000 0.02772 0.02770 -3.03064 D10 -1.14048 0.00009 0.00000 0.02747 0.02745 -1.11303 D11 -3.06907 -0.00003 0.00000 0.01983 0.01962 -3.04945 D12 1.11091 0.00003 0.00000 0.02541 0.02538 1.13629 D13 3.08814 0.00009 0.00000 0.02973 0.02977 3.11791 D14 1.15955 -0.00003 0.00000 0.02209 0.02193 1.18149 D15 -0.94366 0.00002 0.00000 0.02767 0.02770 -0.91596 D16 -0.59375 0.00003 0.00000 0.03488 0.03487 -0.55888 D17 -2.77237 0.00006 0.00000 0.03519 0.03517 -2.73720 D18 1.48611 0.00021 0.00000 0.04129 0.04129 1.52740 D19 1.18998 -0.00013 0.00000 0.02733 0.02721 1.21720 D20 -0.98864 -0.00010 0.00000 0.02765 0.02751 -0.96113 D21 -3.01334 0.00005 0.00000 0.03375 0.03363 -2.97971 D22 2.96014 -0.00003 0.00000 0.02870 0.02864 2.98878 D23 0.78152 0.00000 0.00000 0.02901 0.02894 0.81046 D24 -1.24319 0.00014 0.00000 0.03511 0.03506 -1.20812 D25 -0.00031 0.00003 0.00000 -0.00990 -0.00989 -0.01020 D26 2.89203 0.00001 0.00000 -0.01020 -0.01023 2.88180 D27 -2.88913 0.00006 0.00000 -0.00542 -0.00540 -2.89453 D28 0.00321 0.00003 0.00000 -0.00573 -0.00573 -0.00252 D29 1.12690 0.00001 0.00000 0.00059 0.00050 1.12740 D30 -0.58710 -0.00009 0.00000 -0.00308 -0.00302 -0.59012 D31 2.94916 -0.00003 0.00000 -0.00211 -0.00214 2.94702 D32 1.17707 -0.00005 0.00000 -0.01422 -0.01431 1.16276 D33 -1.76419 0.00002 0.00000 0.00099 0.00093 -1.76325 D34 2.80500 -0.00008 0.00000 -0.00268 -0.00259 2.80241 D35 0.05808 -0.00001 0.00000 -0.00171 -0.00171 0.05637 D36 -1.71401 -0.00004 0.00000 -0.01382 -0.01388 -1.72789 D37 0.94009 0.00006 0.00000 0.02696 0.02697 0.96706 D38 -0.99114 0.00015 0.00000 0.03161 0.03165 -0.95948 D39 3.04324 0.00013 0.00000 0.02906 0.02904 3.07228 D40 3.05887 -0.00010 0.00000 0.02182 0.02178 3.08066 D41 1.12764 -0.00001 0.00000 0.02647 0.02647 1.15411 D42 -1.12116 -0.00003 0.00000 0.02391 0.02385 -1.09731 D43 -1.17421 -0.00004 0.00000 0.02587 0.02586 -1.14835 D44 -3.10545 0.00005 0.00000 0.03052 0.03055 -3.07490 D45 0.92894 0.00003 0.00000 0.02796 0.02793 0.95687 D46 0.53070 0.00011 0.00000 0.03205 0.03204 0.56274 D47 2.70752 0.00019 0.00000 0.03517 0.03509 2.74261 D48 -1.55360 0.00006 0.00000 0.03191 0.03187 -1.52173 D49 -1.22515 0.00001 0.00000 0.02745 0.02749 -1.19766 D50 0.95167 0.00009 0.00000 0.03057 0.03054 0.98221 D51 2.97374 -0.00004 0.00000 0.02731 0.02733 3.00106 D52 -2.99563 0.00006 0.00000 0.03055 0.03061 -2.96503 D53 -0.81881 0.00014 0.00000 0.03367 0.03366 -0.78516 D54 1.20325 0.00001 0.00000 0.03041 0.03044 1.23369 D55 -1.62630 -0.00003 0.00000 0.03314 0.03326 -1.59305 D56 0.55052 0.00006 0.00000 0.03626 0.03631 0.58682 D57 2.57258 -0.00007 0.00000 0.03300 0.03309 2.60567 D58 -0.11603 0.00014 0.00000 0.03410 0.03414 -0.08189 D59 2.00399 0.00000 0.00000 0.02328 0.02321 2.02720 D60 -2.21914 0.00006 0.00000 0.02752 0.02747 -2.19167 D61 -1.83273 -0.00010 0.00000 0.00772 0.00785 -1.82489 D62 1.30024 -0.00006 0.00000 0.01015 0.01030 1.31053 D63 0.08045 0.00003 0.00000 0.00791 0.00782 0.08827 D64 -3.06977 0.00006 0.00000 0.01034 0.01027 -3.05950 D65 2.84808 -0.00002 0.00000 0.01058 0.01056 2.85864 D66 -0.30213 0.00001 0.00000 0.01301 0.01301 -0.28912 D67 0.01109 -0.00005 0.00000 -0.03468 -0.03469 -0.02360 D68 1.76866 0.00005 0.00000 -0.01531 -0.01513 1.75353 D69 -1.80012 0.00009 0.00000 -0.01889 -0.01868 -1.81880 D70 -1.74628 -0.00016 0.00000 -0.02376 -0.02389 -1.77017 D71 0.01129 -0.00005 0.00000 -0.00439 -0.00432 0.00697 D72 2.72570 -0.00002 0.00000 -0.00797 -0.00788 2.71782 D73 -2.63126 0.00002 0.00000 -0.02109 -0.02103 -2.65229 D74 1.80102 -0.00010 0.00000 -0.02709 -0.02726 1.77376 D75 -2.72460 0.00000 0.00000 -0.00772 -0.00770 -2.73229 D76 -0.01019 0.00004 0.00000 -0.01130 -0.01125 -0.02144 D77 0.91604 0.00008 0.00000 -0.02442 -0.02440 0.89163 D78 1.65245 0.00005 0.00000 -0.01073 -0.01045 1.64200 D79 -1.93889 -0.00005 0.00000 -0.00786 -0.00752 -1.94641 D80 -0.14715 0.00002 0.00000 -0.00841 -0.00832 -0.15546 D81 3.00210 0.00000 0.00000 -0.01057 -0.01049 2.99161 D82 0.15388 -0.00006 0.00000 0.00566 0.00559 0.15946 D83 -2.99895 -0.00001 0.00000 0.00614 0.00601 -2.99293 D84 1.82967 0.00011 0.00000 0.00274 0.00273 1.83240 D85 -0.09920 0.00007 0.00000 -0.00071 -0.00071 -0.09991 D86 -2.84608 0.00003 0.00000 0.00032 0.00028 -2.84580 D87 2.23023 0.00006 0.00000 -0.01108 -0.01141 2.21882 D88 -1.29935 0.00006 0.00000 0.00221 0.00227 -1.29709 D89 3.05497 0.00001 0.00000 -0.00124 -0.00118 3.05379 D90 0.30809 -0.00002 0.00000 -0.00021 -0.00019 0.30790 D91 -0.89879 0.00001 0.00000 -0.01161 -0.01187 -0.91067 D92 1.21894 -0.00002 0.00000 0.02984 0.02968 1.24862 D93 -1.14369 -0.00004 0.00000 0.03391 0.03427 -1.10942 D94 -2.83106 -0.00005 0.00000 0.05222 0.05208 -2.77899 D95 0.03926 -0.00012 0.00000 -0.04438 -0.04444 -0.00518 D96 -2.13388 -0.00002 0.00000 -0.04486 -0.04484 -2.17872 D97 2.10630 -0.00022 0.00000 -0.04932 -0.04936 2.05695 D98 2.21549 -0.00010 0.00000 -0.04778 -0.04787 2.16762 D99 0.04235 -0.00001 0.00000 -0.04825 -0.04827 -0.00592 D100 -2.00065 -0.00021 0.00000 -0.05272 -0.05279 -2.05344 D101 -2.02169 0.00000 0.00000 -0.04586 -0.04587 -2.06756 D102 2.08836 0.00010 0.00000 -0.04634 -0.04628 2.04208 D103 0.04535 -0.00010 0.00000 -0.05081 -0.05079 -0.00544 D104 0.74244 0.00020 0.00000 -0.00979 -0.00983 0.73261 D105 -1.45099 0.00018 0.00000 -0.00895 -0.00868 -1.45967 D106 2.76686 -0.00009 0.00000 -0.01592 -0.01588 2.75098 Item Value Threshold Converged? Maximum Force 0.000810 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.092663 0.001800 NO RMS Displacement 0.021703 0.001200 NO Predicted change in Energy=-4.810921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.712483 1.567997 -0.158500 2 6 0 -2.638119 0.871203 1.019360 3 6 0 -2.709321 -0.523900 0.983744 4 6 0 -2.863146 -1.150106 -0.224162 5 6 0 -0.894031 -0.533124 -1.135768 6 6 0 -0.093368 -1.088900 -0.022685 7 8 0 0.329196 0.004541 0.734921 8 6 0 0.031532 1.197837 0.081576 9 6 0 -0.825225 0.832650 -1.071494 10 6 0 -3.588501 1.061638 -1.289452 11 6 0 -3.677943 -0.497173 -1.324221 12 1 0 -2.487440 2.618319 -0.159916 13 1 0 -2.293759 1.359650 1.909548 14 1 0 -2.416378 -1.088831 1.846592 15 1 0 -2.738245 -2.215305 -0.282104 16 1 0 -1.115540 -1.125731 -1.992662 17 8 0 0.187536 -2.210977 0.263919 18 8 0 0.427202 2.255222 0.462966 19 1 0 -0.964637 1.520294 -1.873026 20 1 0 -3.246622 1.453250 -2.238370 21 1 0 -4.579772 1.469359 -1.122473 22 1 0 -3.386657 -0.883505 -2.291547 23 1 0 -4.709631 -0.794137 -1.167314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370549 0.000000 3 C 2.383435 1.397373 0.000000 4 C 2.723067 2.383836 1.369245 0.000000 5 C 2.945595 3.107820 2.790643 2.255905 0.000000 6 C 3.733270 3.376924 2.859254 2.777770 1.479493 7 O 3.534743 3.104346 3.094148 3.527620 2.298879 8 C 2.779257 2.848361 3.360143 3.739716 2.309722 9 C 2.221719 2.767623 3.100653 2.966887 1.369016 10 C 1.517518 2.504018 2.907629 2.559843 3.134813 11 C 2.560458 2.906210 2.503127 1.516690 2.790514 12 H 1.074161 2.113246 3.351228 3.787652 3.663718 13 H 2.120273 1.072194 2.139525 3.343022 3.849127 14 H 3.341677 2.138975 1.072133 2.119288 3.394233 15 H 3.785408 3.351173 2.112831 1.074060 2.638105 16 H 3.629125 3.921513 3.429480 2.486427 1.065138 17 O 4.782174 4.249099 3.428725 3.266547 2.438053 18 O 3.273549 3.408999 4.222855 4.784851 3.475123 19 H 2.448845 3.404079 3.922217 3.667987 2.182902 20 H 2.150426 3.364797 3.818355 3.313843 3.270488 21 H 2.103745 2.952161 3.450771 3.258123 4.194615 22 H 3.318775 3.821180 3.363871 2.149238 2.769797 23 H 3.253611 3.441811 2.949800 2.103748 3.824647 6 7 8 9 10 6 C 0.000000 7 O 1.395758 0.000000 8 C 2.292517 1.392630 0.000000 9 C 2.308239 2.298170 1.482215 0.000000 10 C 4.294818 4.534743 3.873358 2.781301 0.000000 11 C 3.859186 4.533095 4.313876 3.157579 1.561761 12 H 4.415187 3.945378 2.901948 2.604332 2.216178 13 H 3.817151 3.177414 2.962202 3.364659 3.463924 14 H 2.981706 3.157444 3.786343 3.839152 3.979090 15 H 2.886427 3.920619 4.410608 3.684130 3.532143 16 H 2.219685 3.287018 3.319218 2.183596 3.375593 17 O 1.191682 2.269456 3.417250 3.474576 5.232726 18 O 3.419064 2.269169 1.191669 2.438616 4.541088 19 H 3.315232 3.282209 2.217385 1.065243 2.726828 20 H 4.616795 4.870902 4.024136 2.758606 1.081983 21 H 5.280345 5.449181 4.773634 3.808494 1.084775 22 H 4.004456 4.873982 4.652710 3.315819 2.197389 23 H 4.765180 5.444829 5.292099 4.212390 2.171578 11 12 13 14 15 11 C 0.000000 12 H 3.532590 0.000000 13 H 3.977564 2.429905 0.000000 14 H 3.463476 4.215932 2.452357 0.000000 15 H 2.218337 4.841668 4.216777 2.429792 0.000000 16 H 2.721729 4.388505 4.774156 4.053815 2.597374 17 O 4.516773 5.536897 4.649117 3.247219 2.976299 18 O 5.255657 3.002492 3.209093 4.602505 5.528182 19 H 3.425404 2.541522 4.012510 4.769763 4.430736 20 H 2.196783 2.500743 4.256986 4.882458 4.188522 21 H 2.172843 2.573806 3.798821 4.476601 4.204068 22 H 1.081582 4.197048 4.886243 4.255326 2.496395 23 H 1.084983 4.194978 4.465682 3.798617 2.586441 16 17 18 19 20 16 H 0.000000 17 O 2.822751 0.000000 18 O 4.454324 4.477051 0.000000 19 H 2.653024 4.451564 2.816770 0.000000 20 H 3.354553 5.610833 4.630050 2.312018 0.000000 21 H 4.415046 6.180144 5.310460 3.692578 1.738613 22 H 2.303471 4.589928 5.655481 3.437964 2.341551 23 H 3.702519 5.295102 6.192210 4.458655 2.887612 21 22 23 21 H 0.000000 22 H 2.885521 0.000000 23 H 2.267661 1.738432 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 1.253816 -1.368397 0.293273 2 6 0 0.823829 -0.723125 1.423380 3 6 0 0.824100 0.674095 1.444072 4 6 0 1.264804 1.354240 0.340435 5 6 0 -0.345397 0.682575 -1.089679 6 6 0 -1.447802 1.155725 -0.223808 7 8 0 -1.998453 0.014533 0.361518 8 6 0 -1.468570 -1.136684 -0.215839 9 6 0 -0.352780 -0.686396 -1.081412 10 6 0 2.374237 -0.777179 -0.542178 11 6 0 2.382673 0.784259 -0.511525 12 1 0 1.096548 -2.427203 0.203727 13 1 0 0.278596 -1.262067 2.172954 14 1 0 0.276941 1.190036 2.208199 15 1 0 1.101108 2.413898 0.277707 16 1 0 0.066949 1.318420 -1.838138 17 8 0 -1.858075 2.251193 0.003639 18 8 0 -1.893285 -2.225703 0.015962 19 1 0 0.037062 -1.334427 -1.831626 20 1 0 2.325121 -1.146378 -1.558036 21 1 0 3.304121 -1.144438 -0.121258 22 1 0 2.343777 1.194636 -1.511474 23 1 0 3.314823 1.122649 -0.071323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2361836 0.8923233 0.6712918 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1953920485 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004914 -0.001092 0.000448 Ang= -0.58 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610320325 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001204261 0.000312280 0.001654713 2 6 0.000719308 0.000536479 -0.000761245 3 6 0.000188475 -0.000894975 -0.000484113 4 6 0.000019261 0.000606678 0.000956358 5 6 0.000730914 0.000404216 0.000288585 6 6 0.000193942 -0.000190593 0.000447566 7 8 0.000378046 -0.000217888 -0.000457536 8 6 -0.001060522 0.000077880 0.000570550 9 6 0.001688159 -0.000249238 -0.001303584 10 6 0.000685576 -0.000380229 -0.000429707 11 6 -0.000012246 0.000306384 -0.000175369 12 1 0.000099274 -0.000039462 -0.000014506 13 1 -0.000151468 -0.000061266 0.000124560 14 1 -0.000081539 0.000044092 0.000141766 15 1 0.000027241 0.000117791 -0.000196742 16 1 -0.000378047 0.000113072 0.000344869 17 8 -0.000278283 -0.000168909 0.000001245 18 8 -0.000099842 -0.000020117 -0.000052808 19 1 -0.000495313 -0.000231384 -0.000188858 20 1 -0.000175003 -0.000274260 -0.000077524 21 1 -0.000345446 -0.000570554 -0.000115447 22 1 -0.000218415 0.000373481 -0.000210667 23 1 -0.000229808 0.000406524 -0.000062105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001688159 RMS 0.000515818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001143609 RMS 0.000186741 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 24 25 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 --- -0.02761 0.00065 0.00885 0.01403 0.01461 Eigenvalues --- 0.01810 0.01893 0.02219 0.02297 0.02525 Eigenvalues --- 0.02997 0.03685 0.03801 0.03948 0.04067 Eigenvalues --- 0.04402 0.04695 0.04789 0.05040 0.05614 Eigenvalues --- 0.05931 0.06096 0.06598 0.06753 0.07115 Eigenvalues --- 0.07580 0.07968 0.08739 0.08943 0.09788 Eigenvalues --- 0.10245 0.11407 0.11764 0.13544 0.15224 Eigenvalues --- 0.15593 0.17483 0.21113 0.24254 0.25022 Eigenvalues --- 0.25607 0.27831 0.29409 0.30768 0.32057 Eigenvalues --- 0.33322 0.35282 0.35400 0.35554 0.35714 Eigenvalues --- 0.36422 0.36424 0.36632 0.36986 0.36988 Eigenvalues --- 0.37342 0.37462 0.38171 0.42337 0.42683 Eigenvalues --- 0.45046 1.11265 1.114711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 R12 D66 D72 1 0.46253 0.30216 0.24319 0.20871 0.18345 D65 D86 D75 D78 D34 1 0.17522 -0.16991 -0.16932 -0.16504 0.16224 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06848 -0.06717 0.00061 -0.02761 2 R2 -0.30252 0.30216 0.00000 0.00065 3 R3 0.01927 -0.01470 -0.00023 0.00885 4 R4 0.00267 0.00076 0.00025 0.01403 5 R5 -0.04871 0.08091 0.00007 0.01461 6 R6 -0.00062 0.00161 -0.00024 0.01810 7 R7 0.06764 -0.05923 0.00019 0.01893 8 R8 -0.00061 -0.00034 0.00000 0.02219 9 R9 -0.32481 0.46253 0.00000 0.02297 10 R10 0.02127 -0.01633 -0.00006 0.02525 11 R11 0.00269 0.00082 0.00038 0.02997 12 R12 -0.03618 0.24319 0.00017 0.03685 13 R13 0.01389 -0.00844 0.00021 0.03801 14 R14 0.08383 -0.03701 -0.00015 0.03948 15 R15 0.01386 -0.00682 -0.00026 0.04067 16 R16 -0.00585 0.00512 -0.00003 0.04402 17 R17 -0.00057 0.00541 0.00038 0.04695 18 R18 -0.00250 -0.00643 -0.00016 0.04789 19 R19 0.01577 0.01158 -0.00040 0.05040 20 R20 -0.00055 0.00402 -0.00050 0.05614 21 R21 0.00766 -0.00031 -0.00004 0.05931 22 R22 0.11472 0.07530 0.00058 0.06096 23 R23 0.00320 0.00296 -0.00015 0.06598 24 R24 0.01064 -0.00417 -0.00053 0.06753 25 R25 -0.00134 0.00071 -0.00033 0.07115 26 R26 0.00097 0.00285 -0.00026 0.07580 27 R27 -0.00189 -0.00126 0.00093 0.07968 28 A1 0.04027 -0.01627 0.00015 0.08739 29 A2 -0.03997 0.02419 0.00011 0.08943 30 A3 -0.01796 0.00212 0.00027 0.09788 31 A4 0.07590 -0.03020 -0.00003 0.10245 32 A5 0.03545 -0.05709 -0.00013 0.11407 33 A6 -0.00345 0.01562 -0.00021 0.11764 34 A7 -0.01479 0.01037 0.00005 0.13544 35 A8 0.00498 -0.01085 -0.00005 0.15224 36 A9 0.02145 -0.01066 0.00022 0.15593 37 A10 -0.01687 0.01133 -0.00011 0.17483 38 A11 0.02240 -0.01709 -0.00008 0.21113 39 A12 0.00483 -0.00542 -0.00008 0.24254 40 A13 0.05051 -0.04728 -0.00016 0.25022 41 A14 -0.03830 0.03086 0.00026 0.25607 42 A15 -0.01433 0.00886 -0.00109 0.27831 43 A16 0.05842 -0.07378 0.00078 0.29409 44 A17 0.06176 -0.06109 0.00020 0.30768 45 A18 0.03640 -0.02741 -0.00030 0.32057 46 A19 -0.00486 0.01287 -0.00003 0.33322 47 A20 0.05585 -0.04851 -0.00022 0.35282 48 A21 0.03217 -0.00780 0.00011 0.35400 49 A22 0.02177 -0.09424 0.00000 0.35554 50 A23 0.00495 -0.01909 0.00007 0.35714 51 A24 0.13771 -0.09412 -0.00001 0.36422 52 A25 -0.01095 0.02916 -0.00009 0.36424 53 A26 0.00698 0.00556 -0.00046 0.36632 54 A27 -0.06512 0.04817 0.00004 0.36986 55 A28 0.01198 -0.03376 0.00006 0.36988 56 A29 -0.01059 0.00349 -0.00017 0.37342 57 A30 -0.00137 0.03044 0.00010 0.37462 58 A31 0.01021 0.02808 -0.00031 0.38171 59 A32 0.01596 -0.02472 -0.00087 0.42337 60 A33 -0.00405 0.03909 0.00003 0.42683 61 A34 -0.01191 -0.01469 0.00007 0.45046 62 A35 0.00793 -0.01255 -0.00011 1.11265 63 A36 0.02323 -0.02876 0.00002 1.11471 64 A37 0.13753 -0.07342 0.000001000.00000 65 A38 -0.02090 -0.00039 0.000001000.00000 66 A39 -0.07682 0.03091 0.000001000.00000 67 A40 0.00822 -0.01595 0.000001000.00000 68 A41 0.02354 0.02115 0.000001000.00000 69 A42 0.02632 -0.03579 0.000001000.00000 70 A43 0.08657 -0.02975 0.000001000.00000 71 A44 -0.01924 0.01940 0.000001000.00000 72 A45 -0.00383 0.01500 0.000001000.00000 73 A46 0.00973 -0.01746 0.000001000.00000 74 A47 0.01000 -0.00402 0.000001000.00000 75 A48 0.00388 -0.00562 0.000001000.00000 76 A49 0.00061 -0.00980 0.000001000.00000 77 A50 -0.00839 0.01004 0.000001000.00000 78 A51 -0.00551 -0.00788 0.000001000.00000 79 A52 0.00719 0.00329 0.000001000.00000 80 A53 -0.00049 -0.00262 0.000001000.00000 81 A54 0.00369 0.00776 0.000001000.00000 82 A55 0.00473 -0.01119 0.000001000.00000 83 A56 -0.14519 0.12065 0.000001000.00000 84 A57 -0.08866 0.05357 0.000001000.00000 85 D1 0.02635 -0.05616 0.000001000.00000 86 D2 0.08003 -0.10603 0.000001000.00000 87 D3 0.13106 -0.09598 0.000001000.00000 88 D4 0.18474 -0.14585 0.000001000.00000 89 D5 -0.03493 0.02053 0.000001000.00000 90 D6 0.01875 -0.02934 0.000001000.00000 91 D7 -0.01293 0.02556 0.000001000.00000 92 D8 -0.00106 0.03965 0.000001000.00000 93 D9 -0.03860 0.02638 0.000001000.00000 94 D10 0.00526 0.00987 0.000001000.00000 95 D11 0.01713 0.02396 0.000001000.00000 96 D12 -0.02041 0.01070 0.000001000.00000 97 D13 -0.01237 0.00919 0.000001000.00000 98 D14 -0.00050 0.02328 0.000001000.00000 99 D15 -0.03804 0.01001 0.000001000.00000 100 D16 -0.15014 0.08647 0.000001000.00000 101 D17 -0.14604 0.06585 0.000001000.00000 102 D18 -0.15024 0.07954 0.000001000.00000 103 D19 -0.06457 0.05376 0.000001000.00000 104 D20 -0.06047 0.03314 0.000001000.00000 105 D21 -0.06467 0.04683 0.000001000.00000 106 D22 0.01469 -0.02388 0.000001000.00000 107 D23 0.01879 -0.04450 0.000001000.00000 108 D24 0.01459 -0.03082 0.000001000.00000 109 D25 0.01654 -0.00823 0.000001000.00000 110 D26 0.06342 -0.05883 0.000001000.00000 111 D27 -0.03443 0.04145 0.000001000.00000 112 D28 0.01244 -0.00915 0.000001000.00000 113 D29 -0.03731 0.01577 0.000001000.00000 114 D30 -0.13233 0.10968 0.000001000.00000 115 D31 0.03248 -0.04297 0.000001000.00000 116 D32 -0.04259 0.01350 0.000001000.00000 117 D33 -0.08698 0.06833 0.000001000.00000 118 D34 -0.18199 0.16224 0.000001000.00000 119 D35 -0.01719 0.00959 0.000001000.00000 120 D36 -0.09226 0.06606 0.000001000.00000 121 D37 -0.00337 0.00112 0.000001000.00000 122 D38 -0.00041 0.00730 0.000001000.00000 123 D39 0.01408 -0.00275 0.000001000.00000 124 D40 -0.02303 0.01380 0.000001000.00000 125 D41 -0.02008 0.01999 0.000001000.00000 126 D42 -0.00558 0.00994 0.000001000.00000 127 D43 -0.01042 0.01081 0.000001000.00000 128 D44 -0.00747 0.01699 0.000001000.00000 129 D45 0.00703 0.00694 0.000001000.00000 130 D46 0.09745 -0.10381 0.000001000.00000 131 D47 0.08634 -0.10581 0.000001000.00000 132 D48 0.09314 -0.12127 0.000001000.00000 133 D49 0.00760 -0.01687 0.000001000.00000 134 D50 -0.00351 -0.01887 0.000001000.00000 135 D51 0.00329 -0.03433 0.000001000.00000 136 D52 -0.06528 0.04421 0.000001000.00000 137 D53 -0.07639 0.04221 0.000001000.00000 138 D54 -0.06959 0.02675 0.000001000.00000 139 D55 0.00318 0.00570 0.000001000.00000 140 D56 -0.00793 0.00370 0.000001000.00000 141 D57 -0.00113 -0.01176 0.000001000.00000 142 D58 0.01410 0.00015 0.000001000.00000 143 D59 0.01788 -0.01110 0.000001000.00000 144 D60 -0.00568 0.01379 0.000001000.00000 145 D61 -0.03744 0.01017 0.000001000.00000 146 D62 -0.03313 0.04366 0.000001000.00000 147 D63 -0.02608 -0.03988 0.000001000.00000 148 D64 -0.02177 -0.00639 0.000001000.00000 149 D65 -0.21130 0.17522 0.000001000.00000 150 D66 -0.20699 0.20871 0.000001000.00000 151 D67 0.00700 -0.01253 0.000001000.00000 152 D68 0.02801 -0.05008 0.000001000.00000 153 D69 -0.14671 0.08165 0.000001000.00000 154 D70 -0.01515 0.08927 0.000001000.00000 155 D71 0.00587 0.05172 0.000001000.00000 156 D72 -0.16886 0.18345 0.000001000.00000 157 D73 -0.01986 0.11969 0.000001000.00000 158 D74 0.16462 -0.13177 0.000001000.00000 159 D75 0.18563 -0.16932 0.000001000.00000 160 D76 0.01090 -0.03759 0.000001000.00000 161 D77 0.15990 -0.10135 0.000001000.00000 162 D78 0.10704 -0.16504 0.000001000.00000 163 D79 -0.09906 0.08685 0.000001000.00000 164 D80 0.03577 0.00830 0.000001000.00000 165 D81 0.03199 -0.02133 0.000001000.00000 166 D82 -0.03166 0.02296 0.000001000.00000 167 D83 -0.03185 -0.00494 0.000001000.00000 168 D84 0.02926 -0.07017 0.000001000.00000 169 D85 0.01640 -0.04555 0.000001000.00000 170 D86 0.20514 -0.16991 0.000001000.00000 171 D87 0.03533 -0.14002 0.000001000.00000 172 D88 0.02937 -0.03938 0.000001000.00000 173 D89 0.01652 -0.01475 0.000001000.00000 174 D90 0.20526 -0.13911 0.000001000.00000 175 D91 0.03544 -0.10922 0.000001000.00000 176 D92 -0.02118 0.02174 0.000001000.00000 177 D93 -0.03052 0.10660 0.000001000.00000 178 D94 -0.15790 0.08476 0.000001000.00000 179 D95 0.03693 0.00827 0.000001000.00000 180 D96 0.05091 0.01311 0.000001000.00000 181 D97 0.04315 0.02356 0.000001000.00000 182 D98 0.02508 0.03956 0.000001000.00000 183 D99 0.03906 0.04439 0.000001000.00000 184 D100 0.03130 0.05484 0.000001000.00000 185 D101 0.03408 0.02177 0.000001000.00000 186 D102 0.04806 0.02661 0.000001000.00000 187 D103 0.04030 0.03706 0.000001000.00000 188 D104 -0.03749 0.02437 0.000001000.00000 189 D105 -0.01699 -0.00904 0.000001000.00000 190 D106 -0.02759 0.00589 0.000001000.00000 RFO step: Lambda0=1.345318893D-05 Lambda=-7.18644101D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00347242 RMS(Int)= 0.00001033 Iteration 2 RMS(Cart)= 0.00001018 RMS(Int)= 0.00000561 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58996 -0.00058 0.00000 0.00043 0.00043 2.59040 R2 4.19844 0.00060 0.00000 0.00457 0.00458 4.20302 R3 2.86769 0.00037 0.00000 0.00205 0.00205 2.86975 R4 2.02987 -0.00002 0.00000 -0.00014 -0.00014 2.02973 R5 2.64065 0.00032 0.00000 -0.00156 -0.00156 2.63909 R6 2.02615 0.00003 0.00000 0.00000 0.00000 2.02616 R7 2.58750 -0.00055 0.00000 -0.00003 -0.00003 2.58747 R8 2.02604 0.00007 0.00000 0.00016 0.00016 2.02620 R9 4.26304 0.00009 0.00000 -0.01681 -0.01681 4.24623 R10 2.86613 0.00054 0.00000 0.00146 0.00146 2.86759 R11 2.02968 -0.00010 0.00000 -0.00029 -0.00029 2.02939 R12 4.69867 -0.00008 0.00000 -0.01079 -0.01078 4.68788 R13 2.79584 0.00017 0.00000 0.00032 0.00032 2.79616 R14 2.58707 -0.00038 0.00000 0.00098 0.00099 2.58805 R15 2.01282 -0.00022 0.00000 -0.00011 -0.00011 2.01271 R16 2.63760 -0.00011 0.00000 -0.00128 -0.00128 2.63632 R17 2.25195 0.00009 0.00000 0.00002 0.00002 2.25197 R18 2.63169 0.00025 0.00000 0.00071 0.00071 2.63240 R19 2.80098 -0.00022 0.00000 -0.00084 -0.00084 2.80014 R20 2.25193 -0.00007 0.00000 -0.00007 -0.00007 2.25186 R21 2.01302 0.00006 0.00000 -0.00004 -0.00004 2.01298 R22 5.21301 0.00013 0.00000 0.00421 0.00421 5.21722 R23 2.95130 -0.00114 0.00000 -0.00491 -0.00491 2.94640 R24 2.04465 0.00001 0.00000 -0.00024 -0.00024 2.04441 R25 2.04993 0.00008 0.00000 0.00018 0.00018 2.05010 R26 2.04389 0.00000 0.00000 -0.00005 -0.00005 2.04385 R27 2.05032 0.00010 0.00000 0.00033 0.00033 2.05065 A1 1.71005 -0.00006 0.00000 -0.00176 -0.00175 1.70830 A2 2.09690 0.00010 0.00000 0.00082 0.00081 2.09771 A3 2.07932 0.00000 0.00000 -0.00036 -0.00037 2.07895 A4 1.64453 -0.00021 0.00000 -0.00101 -0.00101 1.64352 A5 1.71644 0.00006 0.00000 0.00112 0.00112 1.71755 A6 2.03334 -0.00002 0.00000 0.00024 0.00025 2.03359 A7 2.07477 -0.00004 0.00000 0.00013 0.00013 2.07490 A8 2.09363 0.00016 0.00000 0.00145 0.00145 2.09508 A9 2.08558 -0.00007 0.00000 -0.00009 -0.00010 2.08548 A10 2.07693 -0.00009 0.00000 -0.00185 -0.00184 2.07509 A11 2.08476 -0.00003 0.00000 0.00064 0.00064 2.08540 A12 2.09403 0.00015 0.00000 0.00177 0.00176 2.09579 A13 1.70454 0.00003 0.00000 0.00136 0.00135 1.70589 A14 2.09822 0.00012 0.00000 0.00041 0.00039 2.09861 A15 2.08070 -0.00001 0.00000 -0.00036 -0.00036 2.08034 A16 2.14600 -0.00002 0.00000 0.00224 0.00223 2.14823 A17 1.62892 0.00001 0.00000 0.00452 0.00452 1.63344 A18 1.71928 -0.00008 0.00000 0.00037 0.00038 1.71965 A19 2.03789 -0.00009 0.00000 -0.00246 -0.00246 2.03543 A20 1.42780 -0.00001 0.00000 0.00516 0.00517 1.43297 A21 1.46019 -0.00005 0.00000 -0.00215 -0.00214 1.45804 A22 1.63646 -0.00006 0.00000 -0.00014 -0.00015 1.63631 A23 1.87313 -0.00004 0.00000 0.00263 0.00264 1.87576 A24 1.56220 -0.00004 0.00000 0.00243 0.00244 1.56464 A25 1.88835 0.00026 0.00000 0.00112 0.00112 1.88947 A26 2.10458 -0.00004 0.00000 -0.00176 -0.00176 2.10282 A27 2.21839 -0.00017 0.00000 -0.00152 -0.00154 2.21686 A28 1.85242 -0.00027 0.00000 -0.00029 -0.00030 1.85212 A29 2.29457 -0.00009 0.00000 -0.00072 -0.00073 2.29384 A30 2.13618 0.00036 0.00000 0.00099 0.00099 2.13716 A31 1.93041 0.00009 0.00000 0.00019 0.00018 1.93059 A32 1.85188 -0.00002 0.00000 0.00154 0.00154 1.85342 A33 2.14027 0.00010 0.00000 -0.00133 -0.00133 2.13894 A34 2.29097 -0.00007 0.00000 -0.00016 -0.00017 2.29080 A35 1.88262 -0.00004 0.00000 -0.00317 -0.00319 1.87944 A36 1.66069 -0.00028 0.00000 -0.00565 -0.00566 1.65504 A37 1.55518 0.00003 0.00000 0.00345 0.00346 1.55864 A38 1.88743 -0.00001 0.00000 -0.00147 -0.00149 1.88594 A39 2.21692 -0.00006 0.00000 -0.00075 -0.00075 2.21617 A40 1.73195 0.00000 0.00000 -0.00068 -0.00070 1.73125 A41 2.09665 0.00020 0.00000 0.00444 0.00446 2.10111 A42 2.46707 -0.00017 0.00000 -0.00389 -0.00390 2.46317 A43 0.95406 -0.00009 0.00000 0.00105 0.00106 0.95512 A44 1.96351 0.00015 0.00000 -0.00014 -0.00014 1.96337 A45 1.92883 0.00010 0.00000 0.00293 0.00293 1.93176 A46 1.86229 0.00015 0.00000 0.00342 0.00342 1.86570 A47 1.93888 -0.00012 0.00000 -0.00275 -0.00276 1.93612 A48 1.90312 -0.00039 0.00000 -0.00506 -0.00506 1.89806 A49 1.86262 0.00011 0.00000 0.00182 0.00180 1.86442 A50 1.96359 -0.00005 0.00000 -0.00052 -0.00052 1.96307 A51 1.92861 0.00027 0.00000 0.00389 0.00389 1.93250 A52 1.86305 0.00028 0.00000 0.00200 0.00200 1.86505 A53 1.94014 -0.00019 0.00000 -0.00288 -0.00288 1.93726 A54 1.90120 -0.00027 0.00000 -0.00276 -0.00275 1.89844 A55 1.86258 -0.00002 0.00000 0.00039 0.00038 1.86296 A56 1.13671 0.00008 0.00000 -0.00351 -0.00351 1.13320 A57 1.39484 0.00006 0.00000 -0.00053 -0.00053 1.39431 D1 -1.13679 -0.00005 0.00000 -0.00043 -0.00043 -1.13722 D2 1.74632 0.00015 0.00000 0.00604 0.00604 1.75236 D3 0.60221 -0.00031 0.00000 -0.00251 -0.00251 0.59970 D4 -2.79787 -0.00011 0.00000 0.00396 0.00397 -2.79390 D5 -2.95604 -0.00009 0.00000 -0.00057 -0.00058 -2.95661 D6 -0.07292 0.00011 0.00000 0.00589 0.00590 -0.06703 D7 1.00322 -0.00007 0.00000 -0.00311 -0.00310 1.00012 D8 -0.93319 0.00006 0.00000 0.00131 0.00131 -0.93188 D9 -3.03064 -0.00013 0.00000 -0.00329 -0.00329 -3.03393 D10 -1.11303 -0.00012 0.00000 -0.00344 -0.00343 -1.11646 D11 -3.04945 0.00001 0.00000 0.00098 0.00099 -3.04846 D12 1.13629 -0.00018 0.00000 -0.00362 -0.00362 1.13267 D13 3.11791 -0.00006 0.00000 -0.00366 -0.00365 3.11426 D14 1.18149 0.00007 0.00000 0.00076 0.00076 1.18225 D15 -0.91596 -0.00013 0.00000 -0.00384 -0.00384 -0.91980 D16 -0.55888 0.00025 0.00000 0.00233 0.00233 -0.55655 D17 -2.73720 0.00022 0.00000 0.00382 0.00382 -2.73338 D18 1.52740 -0.00005 0.00000 -0.00175 -0.00176 1.52565 D19 1.21720 0.00008 0.00000 -0.00018 -0.00018 1.21701 D20 -0.96113 0.00005 0.00000 0.00130 0.00131 -0.95982 D21 -2.97971 -0.00022 0.00000 -0.00427 -0.00427 -2.98398 D22 2.98878 0.00003 0.00000 0.00060 0.00060 2.98938 D23 0.81046 0.00000 0.00000 0.00208 0.00209 0.81254 D24 -1.20812 -0.00027 0.00000 -0.00349 -0.00349 -1.21162 D25 -0.01020 0.00010 0.00000 0.00352 0.00353 -0.00667 D26 2.88180 0.00022 0.00000 0.00628 0.00628 2.88808 D27 -2.89453 -0.00014 0.00000 -0.00315 -0.00314 -2.89767 D28 -0.00252 -0.00001 0.00000 -0.00039 -0.00039 -0.00291 D29 1.12740 0.00013 0.00000 0.00134 0.00134 1.12873 D30 -0.59012 0.00008 0.00000 -0.00490 -0.00490 -0.59503 D31 2.94702 0.00005 0.00000 0.00250 0.00250 2.94952 D32 1.16276 0.00015 0.00000 0.00417 0.00418 1.16694 D33 -1.76325 0.00003 0.00000 -0.00126 -0.00127 -1.76452 D34 2.80241 -0.00002 0.00000 -0.00750 -0.00751 2.79490 D35 0.05637 -0.00005 0.00000 -0.00010 -0.00010 0.05627 D36 -1.72789 0.00005 0.00000 0.00157 0.00158 -1.72632 D37 0.96706 -0.00001 0.00000 -0.00371 -0.00371 0.96335 D38 -0.95948 -0.00026 0.00000 -0.00534 -0.00534 -0.96482 D39 3.07228 -0.00005 0.00000 -0.00530 -0.00530 3.06698 D40 3.08066 0.00012 0.00000 -0.00223 -0.00222 3.07843 D41 1.15411 -0.00013 0.00000 -0.00385 -0.00386 1.15025 D42 -1.09731 0.00008 0.00000 -0.00382 -0.00382 -1.10112 D43 -1.14835 0.00002 0.00000 -0.00378 -0.00378 -1.15213 D44 -3.07490 -0.00023 0.00000 -0.00541 -0.00541 -3.08031 D45 0.95687 -0.00002 0.00000 -0.00537 -0.00537 0.95150 D46 0.56274 -0.00004 0.00000 0.00497 0.00498 0.56771 D47 2.74261 -0.00012 0.00000 0.00379 0.00379 2.74640 D48 -1.52173 0.00015 0.00000 0.00737 0.00737 -1.51436 D49 -1.19766 -0.00009 0.00000 0.00059 0.00059 -1.19707 D50 0.98221 -0.00018 0.00000 -0.00060 -0.00060 0.98161 D51 3.00106 0.00009 0.00000 0.00298 0.00298 3.00405 D52 -2.96503 0.00001 0.00000 -0.00181 -0.00181 -2.96683 D53 -0.78516 -0.00008 0.00000 -0.00300 -0.00300 -0.78815 D54 1.23369 0.00019 0.00000 0.00058 0.00059 1.23428 D55 -1.59305 -0.00004 0.00000 -0.00086 -0.00086 -1.59391 D56 0.58682 -0.00012 0.00000 -0.00205 -0.00205 0.58477 D57 2.60567 0.00015 0.00000 0.00153 0.00153 2.60720 D58 -0.08189 -0.00005 0.00000 -0.00637 -0.00638 -0.08827 D59 2.02720 0.00008 0.00000 -0.00193 -0.00192 2.02528 D60 -2.19167 0.00000 0.00000 -0.00503 -0.00504 -2.19671 D61 -1.82489 0.00002 0.00000 -0.00194 -0.00194 -1.82682 D62 1.31053 -0.00007 0.00000 -0.00743 -0.00744 1.30310 D63 0.08827 0.00001 0.00000 0.00104 0.00104 0.08930 D64 -3.05950 -0.00009 0.00000 -0.00446 -0.00446 -3.06396 D65 2.85864 0.00010 0.00000 -0.00454 -0.00454 2.85410 D66 -0.28912 0.00001 0.00000 -0.01004 -0.01004 -0.29916 D67 -0.02360 0.00017 0.00000 0.00407 0.00407 -0.01953 D68 1.75353 -0.00017 0.00000 -0.00414 -0.00414 1.74939 D69 -1.81880 0.00020 0.00000 0.00248 0.00248 -1.81632 D70 -1.77017 0.00015 0.00000 0.00279 0.00279 -1.76738 D71 0.00697 -0.00018 0.00000 -0.00543 -0.00543 0.00154 D72 2.71782 0.00018 0.00000 0.00120 0.00119 2.71901 D73 -2.65229 0.00009 0.00000 0.00228 0.00229 -2.65000 D74 1.77376 0.00000 0.00000 0.00884 0.00883 1.78259 D75 -2.73229 -0.00033 0.00000 0.00062 0.00062 -2.73167 D76 -0.02144 0.00003 0.00000 0.00724 0.00724 -0.01420 D77 0.89163 -0.00007 0.00000 0.00833 0.00833 0.89997 D78 1.64200 -0.00009 0.00000 0.00122 0.00121 1.64321 D79 -1.94641 0.00013 0.00000 -0.00492 -0.00492 -1.95133 D80 -0.15546 0.00020 0.00000 0.00424 0.00424 -0.15123 D81 2.99161 0.00029 0.00000 0.00913 0.00913 3.00074 D82 0.15946 -0.00028 0.00000 -0.00725 -0.00725 0.15221 D83 -2.99293 -0.00017 0.00000 -0.00310 -0.00310 -2.99603 D84 1.83240 0.00014 0.00000 0.00200 0.00200 1.83440 D85 -0.09991 0.00030 0.00000 0.00791 0.00790 -0.09200 D86 -2.84580 0.00004 0.00000 0.00320 0.00319 -2.84262 D87 2.21882 -0.00001 0.00000 -0.00284 -0.00283 2.21599 D88 -1.29709 0.00001 0.00000 -0.00265 -0.00264 -1.29973 D89 3.05379 0.00017 0.00000 0.00326 0.00326 3.05705 D90 0.30790 -0.00010 0.00000 -0.00145 -0.00146 0.30644 D91 -0.91067 -0.00015 0.00000 -0.00749 -0.00747 -0.91814 D92 1.24862 -0.00005 0.00000 -0.00204 -0.00203 1.24659 D93 -1.10942 0.00025 0.00000 0.00827 0.00826 -1.10116 D94 -2.77899 -0.00009 0.00000 -0.00284 -0.00284 -2.78183 D95 -0.00518 -0.00009 0.00000 -0.00307 -0.00306 -0.00824 D96 -2.17872 -0.00026 0.00000 -0.00559 -0.00559 -2.18431 D97 2.05695 0.00005 0.00000 -0.00269 -0.00269 2.05425 D98 2.16762 0.00007 0.00000 -0.00143 -0.00143 2.16619 D99 -0.00592 -0.00010 0.00000 -0.00396 -0.00395 -0.00988 D100 -2.05344 0.00020 0.00000 -0.00106 -0.00106 -2.05450 D101 -2.06756 -0.00011 0.00000 -0.00392 -0.00392 -2.07148 D102 2.04208 -0.00028 0.00000 -0.00645 -0.00644 2.03564 D103 -0.00544 0.00003 0.00000 -0.00355 -0.00355 -0.00898 D104 0.73261 0.00008 0.00000 -0.00041 -0.00042 0.73219 D105 -1.45967 -0.00011 0.00000 -0.00037 -0.00037 -1.46004 D106 2.75098 0.00037 0.00000 0.00616 0.00617 2.75714 Item Value Threshold Converged? Maximum Force 0.001144 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.016041 0.001800 NO RMS Displacement 0.003474 0.001200 NO Predicted change in Energy=-2.927465D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.711627 1.568072 -0.157532 2 6 0 -2.633240 0.869737 1.019421 3 6 0 -2.703968 -0.524528 0.982508 4 6 0 -2.857209 -1.147408 -0.227171 5 6 0 -0.894971 -0.534088 -1.134096 6 6 0 -0.095474 -1.088701 -0.019368 7 8 0 0.328177 0.005489 0.735292 8 6 0 0.027559 1.198187 0.081408 9 6 0 -0.823786 0.832317 -1.074878 10 6 0 -3.588809 1.061650 -1.289014 11 6 0 -3.677208 -0.494603 -1.324503 12 1 0 -2.487452 2.618506 -0.157881 13 1 0 -2.292068 1.357483 1.911222 14 1 0 -2.413678 -1.090695 1.845547 15 1 0 -2.734392 -2.212579 -0.287173 16 1 0 -1.112692 -1.128318 -1.990766 17 8 0 0.179047 -2.211161 0.271933 18 8 0 0.421704 2.255856 0.463470 19 1 0 -0.963197 1.516635 -1.879226 20 1 0 -3.249253 1.451255 -2.239446 21 1 0 -4.582470 1.463670 -1.121809 22 1 0 -3.391229 -0.876985 -2.294949 23 1 0 -4.709120 -0.789522 -1.164055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370778 0.000000 3 C 2.383007 1.396546 0.000000 4 C 2.720272 2.381812 1.369229 0.000000 5 C 2.944995 3.103214 2.784344 2.247010 0.000000 6 C 3.731192 3.369691 2.850664 2.770164 1.479665 7 O 3.532593 3.098007 3.088031 3.521675 2.298227 8 C 2.774356 2.840352 3.352755 3.730808 2.308525 9 C 2.224141 2.767962 3.099831 2.961880 1.369539 10 C 1.518605 2.505756 2.908387 2.557868 3.134827 11 C 2.559061 2.906075 2.504075 1.517462 2.789024 12 H 1.074088 2.113169 3.350526 3.784657 3.664401 13 H 2.121348 1.072195 2.138723 3.341645 3.847581 14 H 3.342176 2.138688 1.072217 2.120400 3.390362 15 H 3.782942 3.349342 2.112471 1.073906 2.630224 16 H 3.631509 3.919887 3.425942 2.480720 1.065079 17 O 4.777346 4.237880 3.414882 3.255691 2.437828 18 O 3.267485 3.400454 4.215419 4.776030 3.474138 19 H 2.454360 3.407297 3.922519 3.662472 2.182966 20 H 2.153382 3.367172 3.818644 3.309985 3.272007 21 H 2.107316 2.955861 3.451065 3.254939 4.193904 22 H 3.317938 3.822386 3.367236 2.152676 2.774250 23 H 3.249818 3.439475 2.949337 2.106041 3.822810 6 7 8 9 10 6 C 0.000000 7 O 1.395079 0.000000 8 C 2.292412 1.393006 0.000000 9 C 2.309730 2.299431 1.481772 0.000000 10 C 4.294112 4.533880 3.869730 2.782768 0.000000 11 C 3.858128 4.531662 4.308993 3.156746 1.559165 12 H 4.414083 3.943777 2.898248 2.607516 2.217261 13 H 3.812613 3.174332 2.958761 3.368745 3.465625 14 H 2.975228 3.154688 3.782963 3.841174 3.979823 15 H 2.880748 3.917217 4.404265 3.679985 3.529064 16 H 2.218718 3.285272 3.317635 2.183209 3.379285 17 O 1.191693 2.269466 3.418026 3.475965 5.229205 18 O 3.418577 2.268653 1.191631 2.438078 4.536688 19 H 3.316594 3.284344 2.219705 1.065224 2.729322 20 H 4.618057 4.872096 4.023420 2.760832 1.081855 21 H 5.278551 5.448813 4.771852 3.811628 1.084869 22 H 4.010623 4.878023 4.652045 3.316934 2.193000 23 H 4.762935 5.441868 5.285669 4.211192 2.167383 11 12 13 14 15 11 C 0.000000 12 H 3.531002 0.000000 13 H 3.977279 2.430954 0.000000 14 H 3.464253 4.216318 2.452077 0.000000 15 H 2.217295 4.839120 4.215914 2.431044 0.000000 16 H 2.724380 4.391824 4.774478 4.051083 2.589935 17 O 4.512857 5.533591 4.639924 3.233253 2.966602 18 O 5.250043 2.996795 3.204313 4.598797 5.521894 19 H 3.423252 2.549607 4.019791 4.772421 4.424794 20 H 2.192403 2.505140 4.260638 4.883325 4.183316 21 H 2.166891 2.579128 3.802169 4.475895 4.198430 22 H 1.081557 4.195513 4.888034 4.259693 2.499283 23 H 1.085156 4.190805 4.461961 3.797034 2.587193 16 17 18 19 20 16 H 0.000000 17 O 2.821514 0.000000 18 O 4.453119 4.477701 0.000000 19 H 2.651522 4.452939 2.820039 0.000000 20 H 3.358710 5.610130 4.629154 2.315186 0.000000 21 H 4.417334 6.174053 5.308712 3.698056 1.739751 22 H 2.312451 4.595191 5.653497 3.434761 2.333225 23 H 3.705743 5.289357 6.184539 4.456655 2.882492 21 22 23 21 H 0.000000 22 H 2.876452 0.000000 23 H 2.257144 1.738795 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 1.253115 -1.366687 0.297830 2 6 0 0.816373 -0.718924 1.424194 3 6 0 0.815183 0.677513 1.441591 4 6 0 1.257701 1.353313 0.336033 5 6 0 -0.343658 0.681937 -1.090136 6 6 0 -1.447643 1.154014 -0.225398 7 8 0 -1.998629 0.012392 0.357148 8 6 0 -1.463436 -1.138329 -0.217199 9 6 0 -0.350588 -0.687577 -1.085554 10 6 0 2.376005 -0.775367 -0.536208 11 6 0 2.382193 0.783543 -0.508699 12 1 0 1.097620 -2.425878 0.210648 13 1 0 0.272641 -1.256592 2.175773 14 1 0 0.268308 1.195309 2.204785 15 1 0 1.095672 2.412876 0.270107 16 1 0 0.065880 1.318598 -1.839359 17 8 0 -1.854649 2.249894 0.005959 18 8 0 -1.886287 -2.227683 0.016228 19 1 0 0.042074 -1.332816 -1.836676 20 1 0 2.331959 -1.143818 -1.552434 21 1 0 3.307251 -1.135348 -0.111786 22 1 0 2.351214 1.188958 -1.510919 23 1 0 3.312428 1.121275 -0.063544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2369359 0.8944641 0.6725624 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6477445226 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000427 0.000820 -0.000485 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610343461 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000955894 0.000410687 0.000614205 2 6 -0.000143033 0.000475951 -0.000270532 3 6 -0.000117150 -0.000195871 0.000095129 4 6 -0.000250868 -0.000444540 -0.000439317 5 6 0.000494219 -0.000108045 -0.000228968 6 6 -0.000244508 -0.000126254 0.000562197 7 8 0.000009057 -0.000117486 -0.000449021 8 6 0.000178125 0.000520379 -0.000067876 9 6 0.000783837 -0.000694436 -0.000235073 10 6 0.000498098 0.000138042 -0.000029331 11 6 -0.000046391 -0.000162640 0.000082990 12 1 0.000096950 -0.000005288 -0.000036994 13 1 0.000039098 0.000062886 -0.000054307 14 1 0.000057580 0.000005589 -0.000079705 15 1 0.000150819 -0.000047666 -0.000078155 16 1 -0.000394812 0.000042807 0.000170507 17 8 0.000091728 -0.000170857 -0.000114101 18 8 -0.000179724 0.000241037 0.000155262 19 1 -0.000295419 -0.000047678 0.000024657 20 1 -0.000041627 0.000309472 0.000189800 21 1 0.000101557 0.000214234 0.000030076 22 1 0.000065713 -0.000211913 0.000083048 23 1 0.000102647 -0.000088408 0.000075508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000955894 RMS 0.000288566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610817 RMS 0.000117808 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 25 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02383 0.00100 0.00422 0.01386 0.01600 Eigenvalues --- 0.01766 0.01890 0.02222 0.02302 0.02469 Eigenvalues --- 0.02866 0.03613 0.03789 0.04008 0.04074 Eigenvalues --- 0.04407 0.04608 0.04785 0.04910 0.05545 Eigenvalues --- 0.05918 0.06146 0.06575 0.06692 0.07107 Eigenvalues --- 0.07545 0.08200 0.08702 0.08962 0.09776 Eigenvalues --- 0.10387 0.11401 0.11765 0.13543 0.15247 Eigenvalues --- 0.15619 0.17493 0.21137 0.24256 0.25019 Eigenvalues --- 0.25666 0.27848 0.29571 0.30765 0.32090 Eigenvalues --- 0.33330 0.35277 0.35401 0.35554 0.35714 Eigenvalues --- 0.36422 0.36425 0.36626 0.36986 0.36989 Eigenvalues --- 0.37354 0.37467 0.38176 0.42302 0.42677 Eigenvalues --- 0.45068 1.11265 1.114771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 R12 D72 D66 1 0.42575 0.31778 0.22608 0.19148 0.19068 D86 D65 D87 D78 D75 1 -0.17807 0.17709 -0.17489 -0.17331 -0.16916 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06865 -0.06366 0.00036 -0.02383 2 R2 -0.30504 0.31778 0.00013 0.00100 3 R3 0.01890 -0.00656 0.00027 0.00422 4 R4 0.00271 0.00029 -0.00003 0.01386 5 R5 -0.04864 0.07338 0.00016 0.01600 6 R6 -0.00063 0.00180 0.00004 0.01766 7 R7 0.06796 -0.06190 -0.00002 0.01890 8 R8 -0.00064 0.00061 -0.00001 0.02222 9 R9 -0.32320 0.42575 0.00002 0.02302 10 R10 0.02131 -0.01252 0.00003 0.02469 11 R11 0.00276 -0.00033 0.00022 0.02866 12 R12 -0.03523 0.22608 0.00020 0.03613 13 R13 0.01396 -0.00988 0.00005 0.03789 14 R14 0.08374 -0.03788 0.00017 0.04008 15 R15 0.01390 -0.00617 0.00008 0.04074 16 R16 -0.00543 0.00079 -0.00010 0.04407 17 R17 -0.00058 0.00492 -0.00021 0.04608 18 R18 -0.00257 -0.00651 -0.00010 0.04785 19 R19 0.01588 0.00845 0.00028 0.04910 20 R20 -0.00054 0.00289 -0.00001 0.05545 21 R21 0.00770 -0.00056 -0.00005 0.05918 22 R22 0.11309 0.09472 -0.00006 0.06146 23 R23 0.00429 -0.01248 0.00012 0.06575 24 R24 0.01082 -0.00249 -0.00012 0.06692 25 R25 -0.00139 0.00099 0.00002 0.07107 26 R26 0.00098 0.00276 -0.00009 0.07545 27 R27 -0.00196 -0.00024 -0.00020 0.08200 28 A1 0.04084 -0.02588 0.00009 0.08702 29 A2 -0.04009 0.02956 0.00030 0.08962 30 A3 -0.01788 -0.00064 0.00005 0.09776 31 A4 0.07612 -0.02760 -0.00057 0.10387 32 A5 0.03549 -0.05612 -0.00015 0.11401 33 A6 -0.00348 0.01544 0.00016 0.11765 34 A7 -0.01487 0.01039 0.00002 0.13543 35 A8 0.00459 -0.00555 0.00000 0.15247 36 A9 0.02144 -0.01221 -0.00009 0.15619 37 A10 -0.01646 0.00449 -0.00026 0.17493 38 A11 0.02228 -0.01611 0.00029 0.21137 39 A12 0.00440 0.00047 -0.00022 0.24256 40 A13 0.05039 -0.04436 0.00001 0.25019 41 A14 -0.03904 0.03604 -0.00041 0.25666 42 A15 -0.01457 0.00587 0.00003 0.27848 43 A16 0.05815 -0.06945 -0.00056 0.29571 44 A17 0.06111 -0.04943 0.00013 0.30765 45 A18 0.03675 -0.02870 0.00023 0.32090 46 A19 -0.00472 0.00644 0.00005 0.33330 47 A20 0.05505 -0.03661 -0.00018 0.35277 48 A21 0.03297 -0.01345 -0.00005 0.35401 49 A22 0.02255 -0.10587 0.00001 0.35554 50 A23 0.00450 -0.01043 -0.00002 0.35714 51 A24 0.13756 -0.08548 0.00002 0.36422 52 A25 -0.01150 0.03142 0.00005 0.36425 53 A26 0.00694 0.00025 0.00003 0.36626 54 A27 -0.06547 0.04895 0.00000 0.36986 55 A28 0.01203 -0.03104 -0.00004 0.36989 56 A29 -0.01050 0.00193 0.00024 0.37354 57 A30 -0.00147 0.02925 -0.00030 0.37467 58 A31 0.01027 0.02138 0.00032 0.38176 59 A32 0.01532 -0.01662 -0.00023 0.42302 60 A33 -0.00363 0.03209 -0.00008 0.42677 61 A34 -0.01169 -0.01554 0.00062 0.45068 62 A35 0.00863 -0.02485 0.00005 1.11265 63 A36 0.02479 -0.03846 0.00026 1.11477 64 A37 0.13683 -0.06672 0.000001000.00000 65 A38 -0.02018 -0.00673 0.000001000.00000 66 A39 -0.07658 0.03246 0.000001000.00000 67 A40 0.00826 -0.02906 0.000001000.00000 68 A41 0.02285 0.03177 0.000001000.00000 69 A42 0.02759 -0.03720 0.000001000.00000 70 A43 0.08647 -0.01985 0.000001000.00000 71 A44 -0.01927 0.01671 0.000001000.00000 72 A45 -0.00458 0.02234 0.000001000.00000 73 A46 0.00898 -0.00549 0.000001000.00000 74 A47 0.01071 -0.01404 0.000001000.00000 75 A48 0.00502 -0.01754 0.000001000.00000 76 A49 0.00028 -0.00359 0.000001000.00000 77 A50 -0.00827 0.00826 0.000001000.00000 78 A51 -0.00635 0.00572 0.000001000.00000 79 A52 0.00682 0.00863 0.000001000.00000 80 A53 0.00005 -0.01323 0.000001000.00000 81 A54 0.00428 0.00190 0.000001000.00000 82 A55 0.00470 -0.01154 0.000001000.00000 83 A56 -0.14482 0.11011 0.000001000.00000 84 A57 -0.08873 0.05635 0.000001000.00000 85 D1 0.02654 -0.06531 0.000001000.00000 86 D2 0.07939 -0.09991 0.000001000.00000 87 D3 0.13195 -0.10674 0.000001000.00000 88 D4 0.18479 -0.14134 0.000001000.00000 89 D5 -0.03513 0.01685 0.000001000.00000 90 D6 0.01771 -0.01775 0.000001000.00000 91 D7 -0.01233 0.03045 0.000001000.00000 92 D8 -0.00178 0.05722 0.000001000.00000 93 D9 -0.03803 0.03275 0.000001000.00000 94 D10 0.00611 0.01026 0.000001000.00000 95 D11 0.01665 0.03703 0.000001000.00000 96 D12 -0.01959 0.01255 0.000001000.00000 97 D13 -0.01158 0.00907 0.000001000.00000 98 D14 -0.00104 0.03584 0.000001000.00000 99 D15 -0.03728 0.01136 0.000001000.00000 100 D16 -0.15099 0.09799 0.000001000.00000 101 D17 -0.14718 0.08688 0.000001000.00000 102 D18 -0.15022 0.08261 0.000001000.00000 103 D19 -0.06451 0.05656 0.000001000.00000 104 D20 -0.06070 0.04545 0.000001000.00000 105 D21 -0.06374 0.04118 0.000001000.00000 106 D22 0.01492 -0.01868 0.000001000.00000 107 D23 0.01873 -0.02979 0.000001000.00000 108 D24 0.01568 -0.03406 0.000001000.00000 109 D25 0.01592 0.00296 0.000001000.00000 110 D26 0.06258 -0.04715 0.000001000.00000 111 D27 -0.03419 0.03641 0.000001000.00000 112 D28 0.01247 -0.01370 0.000001000.00000 113 D29 -0.03779 0.01829 0.000001000.00000 114 D30 -0.13178 0.09549 0.000001000.00000 115 D31 0.03226 -0.04104 0.000001000.00000 116 D32 -0.04349 0.02245 0.000001000.00000 117 D33 -0.08730 0.07109 0.000001000.00000 118 D34 -0.18129 0.14830 0.000001000.00000 119 D35 -0.01726 0.01177 0.000001000.00000 120 D36 -0.09300 0.07526 0.000001000.00000 121 D37 -0.00253 -0.00611 0.000001000.00000 122 D38 0.00075 0.00055 0.000001000.00000 123 D39 0.01512 -0.01540 0.000001000.00000 124 D40 -0.02252 0.01406 0.000001000.00000 125 D41 -0.01925 0.02073 0.000001000.00000 126 D42 -0.00488 0.00477 0.000001000.00000 127 D43 -0.00951 0.00638 0.000001000.00000 128 D44 -0.00624 0.01304 0.000001000.00000 129 D45 0.00813 -0.00292 0.000001000.00000 130 D46 0.09690 -0.08796 0.000001000.00000 131 D47 0.08590 -0.09480 0.000001000.00000 132 D48 0.09205 -0.10065 0.000001000.00000 133 D49 0.00779 -0.01247 0.000001000.00000 134 D50 -0.00321 -0.01931 0.000001000.00000 135 D51 0.00295 -0.02515 0.000001000.00000 136 D52 -0.06500 0.04482 0.000001000.00000 137 D53 -0.07600 0.03798 0.000001000.00000 138 D54 -0.06984 0.03214 0.000001000.00000 139 D55 0.00356 0.00813 0.000001000.00000 140 D56 -0.00744 0.00129 0.000001000.00000 141 D57 -0.00129 -0.00455 0.000001000.00000 142 D58 0.01515 -0.01477 0.000001000.00000 143 D59 0.01841 -0.01178 0.000001000.00000 144 D60 -0.00477 0.00519 0.000001000.00000 145 D61 -0.03753 0.01510 0.000001000.00000 146 D62 -0.03212 0.02868 0.000001000.00000 147 D63 -0.02645 -0.02976 0.000001000.00000 148 D64 -0.02103 -0.01618 0.000001000.00000 149 D65 -0.21149 0.17709 0.000001000.00000 150 D66 -0.20607 0.19068 0.000001000.00000 151 D67 0.00630 -0.01390 0.000001000.00000 152 D68 0.02965 -0.06953 0.000001000.00000 153 D69 -0.14714 0.08082 0.000001000.00000 154 D70 -0.01634 0.09676 0.000001000.00000 155 D71 0.00701 0.04113 0.000001000.00000 156 D72 -0.16978 0.19148 0.000001000.00000 157 D73 -0.02115 0.12934 0.000001000.00000 158 D74 0.16287 -0.11353 0.000001000.00000 159 D75 0.18622 -0.16916 0.000001000.00000 160 D76 0.00943 -0.01880 0.000001000.00000 161 D77 0.15806 -0.08095 0.000001000.00000 162 D78 0.10756 -0.17331 0.000001000.00000 163 D79 -0.09785 0.06819 0.000001000.00000 164 D80 0.03514 0.00373 0.000001000.00000 165 D81 0.03042 -0.00816 0.000001000.00000 166 D82 -0.03061 0.02192 0.000001000.00000 167 D83 -0.03160 0.01276 0.000001000.00000 168 D84 0.02935 -0.08108 0.000001000.00000 169 D85 0.01496 -0.03842 0.000001000.00000 170 D86 0.20564 -0.17807 0.000001000.00000 171 D87 0.03687 -0.17489 0.000001000.00000 172 D88 0.03040 -0.07106 0.000001000.00000 173 D89 0.01600 -0.02840 0.000001000.00000 174 D90 0.20669 -0.16806 0.000001000.00000 175 D91 0.03791 -0.16488 0.000001000.00000 176 D92 -0.02075 0.02562 0.000001000.00000 177 D93 -0.03294 0.14909 0.000001000.00000 178 D94 -0.15696 0.09712 0.000001000.00000 179 D95 0.03737 -0.00328 0.000001000.00000 180 D96 0.05193 -0.00687 0.000001000.00000 181 D97 0.04359 0.01368 0.000001000.00000 182 D98 0.02509 0.02791 0.000001000.00000 183 D99 0.03965 0.02432 0.000001000.00000 184 D100 0.03131 0.04487 0.000001000.00000 185 D101 0.03466 0.00482 0.000001000.00000 186 D102 0.04922 0.00123 0.000001000.00000 187 D103 0.04088 0.02178 0.000001000.00000 188 D104 -0.03727 0.01580 0.000001000.00000 189 D105 -0.01672 -0.01211 0.000001000.00000 190 D106 -0.02882 0.01887 0.000001000.00000 RFO step: Lambda0=5.315906444D-06 Lambda=-5.17410092D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01152197 RMS(Int)= 0.00008996 Iteration 2 RMS(Cart)= 0.00010301 RMS(Int)= 0.00004119 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59040 -0.00033 0.00000 -0.00102 -0.00103 2.58937 R2 4.20302 0.00061 0.00000 0.02552 0.02548 4.22850 R3 2.86975 -0.00029 0.00000 -0.00219 -0.00218 2.86757 R4 2.02973 0.00002 0.00000 -0.00005 -0.00005 2.02968 R5 2.63909 0.00053 0.00000 0.00130 0.00129 2.64038 R6 2.02616 0.00000 0.00000 -0.00009 -0.00009 2.02607 R7 2.58747 0.00020 0.00000 0.00209 0.00209 2.58956 R8 2.02620 -0.00005 0.00000 -0.00022 -0.00022 2.02597 R9 4.24623 0.00011 0.00000 -0.02521 -0.02524 4.22099 R10 2.86759 -0.00027 0.00000 -0.00111 -0.00102 2.86656 R11 2.02939 0.00007 0.00000 0.00042 0.00042 2.02981 R12 4.68788 -0.00011 0.00000 -0.03188 -0.03188 4.65600 R13 2.79616 0.00013 0.00000 0.00184 0.00185 2.79801 R14 2.58805 0.00023 0.00000 0.00114 0.00107 2.58912 R15 2.01271 -0.00002 0.00000 -0.00005 -0.00004 2.01267 R16 2.63632 0.00001 0.00000 -0.00188 -0.00187 2.63445 R17 2.25197 0.00015 0.00000 0.00018 0.00018 2.25215 R18 2.63240 0.00015 0.00000 0.00130 0.00130 2.63370 R19 2.80014 0.00002 0.00000 -0.00149 -0.00150 2.79864 R20 2.25186 0.00020 0.00000 0.00032 0.00032 2.25218 R21 2.01298 -0.00001 0.00000 -0.00046 -0.00046 2.01252 R22 5.21722 -0.00005 0.00000 0.02742 0.02736 5.24458 R23 2.94640 0.00058 0.00000 0.00333 0.00340 2.94979 R24 2.04441 -0.00011 0.00000 -0.00105 -0.00092 2.04349 R25 2.05010 -0.00001 0.00000 -0.00001 -0.00001 2.05009 R26 2.04385 0.00002 0.00000 0.00019 0.00019 2.04404 R27 2.05065 -0.00006 0.00000 -0.00036 -0.00036 2.05029 A1 1.70830 0.00000 0.00000 -0.00133 -0.00132 1.70698 A2 2.09771 0.00000 0.00000 -0.00189 -0.00187 2.09585 A3 2.07895 0.00004 0.00000 0.00152 0.00151 2.08046 A4 1.64352 -0.00012 0.00000 -0.00242 -0.00248 1.64104 A5 1.71755 0.00004 0.00000 -0.00075 -0.00071 1.71684 A6 2.03359 -0.00001 0.00000 0.00216 0.00215 2.03574 A7 2.07490 0.00002 0.00000 0.00084 0.00083 2.07573 A8 2.09508 -0.00009 0.00000 -0.00065 -0.00064 2.09444 A9 2.08548 0.00006 0.00000 0.00038 0.00037 2.08585 A10 2.07509 0.00004 0.00000 0.00005 0.00005 2.07514 A11 2.08540 0.00002 0.00000 0.00027 0.00027 2.08566 A12 2.09579 -0.00006 0.00000 -0.00128 -0.00129 2.09450 A13 1.70589 0.00000 0.00000 0.00145 0.00149 1.70737 A14 2.09861 -0.00015 0.00000 -0.00250 -0.00252 2.09609 A15 2.08034 0.00010 0.00000 0.00051 0.00049 2.08083 A16 2.14823 0.00001 0.00000 0.00398 0.00395 2.15218 A17 1.63344 0.00003 0.00000 0.00664 0.00657 1.64001 A18 1.71965 -0.00006 0.00000 -0.00037 -0.00034 1.71931 A19 2.03543 0.00007 0.00000 -0.00106 -0.00105 2.03438 A20 1.43297 0.00004 0.00000 0.01193 0.01192 1.44488 A21 1.45804 -0.00006 0.00000 -0.00866 -0.00864 1.44940 A22 1.63631 0.00001 0.00000 0.00613 0.00621 1.64252 A23 1.87576 0.00003 0.00000 0.00627 0.00617 1.88194 A24 1.56464 -0.00011 0.00000 -0.00498 -0.00498 1.55966 A25 1.88947 0.00000 0.00000 -0.00173 -0.00174 1.88773 A26 2.10282 0.00003 0.00000 -0.00280 -0.00280 2.10002 A27 2.21686 0.00001 0.00000 0.00175 0.00174 2.21860 A28 1.85212 -0.00018 0.00000 -0.00017 -0.00018 1.85195 A29 2.29384 -0.00002 0.00000 -0.00135 -0.00135 2.29249 A30 2.13716 0.00020 0.00000 0.00152 0.00152 2.13868 A31 1.93059 0.00032 0.00000 0.00135 0.00136 1.93195 A32 1.85342 -0.00025 0.00000 -0.00168 -0.00171 1.85171 A33 2.13894 0.00021 0.00000 0.00029 0.00031 2.13925 A34 2.29080 0.00004 0.00000 0.00140 0.00141 2.29221 A35 1.87944 0.00002 0.00000 -0.00529 -0.00533 1.87411 A36 1.65504 -0.00009 0.00000 -0.00775 -0.00770 1.64734 A37 1.55864 -0.00008 0.00000 0.00066 0.00063 1.55927 A38 1.88594 0.00013 0.00000 0.00184 0.00189 1.88783 A39 2.21617 -0.00002 0.00000 0.00170 0.00166 2.21783 A40 1.73125 0.00006 0.00000 0.01182 0.01170 1.74295 A41 2.10111 -0.00005 0.00000 0.00143 0.00134 2.10245 A42 2.46317 -0.00022 0.00000 -0.01822 -0.01818 2.44498 A43 0.95512 -0.00005 0.00000 -0.00734 -0.00724 0.94788 A44 1.96337 0.00008 0.00000 0.00019 0.00013 1.96349 A45 1.93176 0.00003 0.00000 0.00139 0.00137 1.93314 A46 1.86570 -0.00018 0.00000 -0.00287 -0.00286 1.86284 A47 1.93612 -0.00003 0.00000 0.00117 0.00123 1.93735 A48 1.89806 0.00013 0.00000 0.00221 0.00223 1.90030 A49 1.86442 -0.00005 0.00000 -0.00236 -0.00237 1.86205 A50 1.96307 0.00002 0.00000 0.00050 0.00050 1.96358 A51 1.93250 -0.00016 0.00000 -0.00222 -0.00223 1.93027 A52 1.86505 -0.00006 0.00000 -0.00280 -0.00280 1.86225 A53 1.93726 0.00013 0.00000 0.00258 0.00257 1.93983 A54 1.89844 0.00006 0.00000 0.00154 0.00155 1.89999 A55 1.86296 0.00002 0.00000 0.00026 0.00025 1.86321 A56 1.13320 0.00010 0.00000 0.00178 0.00175 1.13495 A57 1.39431 0.00006 0.00000 -0.00528 -0.00536 1.38895 D1 -1.13722 0.00012 0.00000 0.00316 0.00322 -1.13401 D2 1.75236 0.00007 0.00000 0.00576 0.00581 1.75817 D3 0.59970 -0.00002 0.00000 -0.00096 -0.00096 0.59874 D4 -2.79390 -0.00007 0.00000 0.00165 0.00164 -2.79226 D5 -2.95661 0.00006 0.00000 0.00442 0.00443 -2.95218 D6 -0.06703 0.00002 0.00000 0.00702 0.00702 -0.06000 D7 1.00012 -0.00001 0.00000 -0.01771 -0.01765 0.98247 D8 -0.93188 -0.00012 0.00000 -0.01568 -0.01575 -0.94763 D9 -3.03393 -0.00006 0.00000 -0.01690 -0.01689 -3.05082 D10 -1.11646 0.00001 0.00000 -0.01505 -0.01501 -1.13147 D11 -3.04846 -0.00010 0.00000 -0.01302 -0.01311 -3.06157 D12 1.13267 -0.00004 0.00000 -0.01424 -0.01425 1.11842 D13 3.11426 0.00003 0.00000 -0.01665 -0.01659 3.09766 D14 1.18225 -0.00008 0.00000 -0.01462 -0.01469 1.16756 D15 -0.91980 -0.00002 0.00000 -0.01584 -0.01583 -0.93563 D16 -0.55655 0.00004 0.00000 -0.00801 -0.00800 -0.56455 D17 -2.73338 -0.00001 0.00000 -0.01075 -0.01076 -2.74414 D18 1.52565 0.00013 0.00000 -0.00704 -0.00703 1.51862 D19 1.21701 -0.00003 0.00000 -0.01141 -0.01141 1.20561 D20 -0.95982 -0.00008 0.00000 -0.01414 -0.01417 -0.97399 D21 -2.98398 0.00006 0.00000 -0.01043 -0.01044 -2.99442 D22 2.98938 -0.00006 0.00000 -0.01314 -0.01314 2.97624 D23 0.81254 -0.00011 0.00000 -0.01588 -0.01590 0.79664 D24 -1.21162 0.00003 0.00000 -0.01217 -0.01217 -1.22379 D25 -0.00667 -0.00001 0.00000 0.00835 0.00837 0.00170 D26 2.88808 -0.00004 0.00000 0.00387 0.00387 2.89195 D27 -2.89767 0.00006 0.00000 0.00591 0.00594 -2.89173 D28 -0.00291 0.00003 0.00000 0.00143 0.00144 -0.00147 D29 1.12873 0.00003 0.00000 0.00206 0.00199 1.13073 D30 -0.59503 0.00003 0.00000 -0.00609 -0.00608 -0.60111 D31 2.94952 -0.00001 0.00000 0.00265 0.00264 2.95216 D32 1.16694 -0.00002 0.00000 0.01146 0.01147 1.17840 D33 -1.76452 0.00005 0.00000 0.00634 0.00629 -1.75823 D34 2.79490 0.00005 0.00000 -0.00181 -0.00178 2.79312 D35 0.05627 0.00001 0.00000 0.00693 0.00694 0.06320 D36 -1.72632 0.00000 0.00000 0.01574 0.01576 -1.71055 D37 0.96335 0.00009 0.00000 -0.01469 -0.01467 0.94868 D38 -0.96482 0.00008 0.00000 -0.01623 -0.01627 -0.98109 D39 3.06698 0.00010 0.00000 -0.01767 -0.01767 3.04932 D40 3.07843 -0.00006 0.00000 -0.01571 -0.01570 3.06273 D41 1.15025 -0.00007 0.00000 -0.01725 -0.01730 1.13296 D42 -1.10112 -0.00005 0.00000 -0.01869 -0.01870 -1.11982 D43 -1.15213 0.00000 0.00000 -0.01550 -0.01549 -1.16761 D44 -3.08031 -0.00001 0.00000 -0.01704 -0.01708 -3.09739 D45 0.95150 0.00002 0.00000 -0.01848 -0.01848 0.93302 D46 0.56771 -0.00001 0.00000 -0.00340 -0.00341 0.56431 D47 2.74640 0.00005 0.00000 -0.00134 -0.00136 2.74504 D48 -1.51436 -0.00005 0.00000 -0.00378 -0.00379 -1.51815 D49 -1.19707 0.00000 0.00000 -0.00868 -0.00867 -1.20573 D50 0.98161 0.00006 0.00000 -0.00662 -0.00662 0.97500 D51 3.00405 -0.00004 0.00000 -0.00906 -0.00905 2.99499 D52 -2.96683 0.00004 0.00000 -0.01157 -0.01155 -2.97838 D53 -0.78815 0.00010 0.00000 -0.00951 -0.00950 -0.79765 D54 1.23428 0.00000 0.00000 -0.01195 -0.01194 1.22234 D55 -1.59391 -0.00002 0.00000 -0.01479 -0.01477 -1.60869 D56 0.58477 0.00004 0.00000 -0.01273 -0.01273 0.57204 D57 2.60720 -0.00006 0.00000 -0.01517 -0.01516 2.59204 D58 -0.08827 0.00012 0.00000 -0.02113 -0.02118 -0.10945 D59 2.02528 -0.00003 0.00000 -0.01517 -0.01514 2.01014 D60 -2.19671 0.00004 0.00000 -0.01679 -0.01681 -2.21351 D61 -1.82682 -0.00008 0.00000 -0.00749 -0.00745 -1.83427 D62 1.30310 0.00002 0.00000 -0.00821 -0.00816 1.29493 D63 0.08930 -0.00005 0.00000 0.00118 0.00115 0.09046 D64 -3.06396 0.00005 0.00000 0.00046 0.00043 -3.06353 D65 2.85410 0.00003 0.00000 -0.00508 -0.00507 2.84903 D66 -0.29916 0.00013 0.00000 -0.00580 -0.00579 -0.30495 D67 -0.01953 0.00005 0.00000 0.01891 0.01891 -0.00062 D68 1.74939 0.00000 0.00000 0.00883 0.00891 1.75830 D69 -1.81632 0.00015 0.00000 0.02165 0.02174 -1.79459 D70 -1.76738 0.00003 0.00000 0.01025 0.01020 -1.75718 D71 0.00154 -0.00002 0.00000 0.00018 0.00020 0.00174 D72 2.71901 0.00013 0.00000 0.01300 0.01302 2.73204 D73 -2.65000 0.00011 0.00000 0.01253 0.01258 -2.63742 D74 1.78259 -0.00007 0.00000 0.01838 0.01831 1.80091 D75 -2.73167 -0.00011 0.00000 0.00831 0.00831 -2.72336 D76 -0.01420 0.00003 0.00000 0.02113 0.02114 0.00694 D77 0.89997 0.00002 0.00000 0.02066 0.02070 0.92067 D78 1.64321 -0.00005 0.00000 0.00407 0.00418 1.64738 D79 -1.95133 0.00005 0.00000 -0.00455 -0.00442 -1.95575 D80 -0.15123 0.00007 0.00000 -0.00226 -0.00222 -0.15345 D81 3.00074 -0.00002 0.00000 -0.00159 -0.00156 2.99918 D82 0.15221 -0.00008 0.00000 0.00226 0.00224 0.15445 D83 -2.99603 -0.00011 0.00000 0.00480 0.00475 -2.99129 D84 1.83440 0.00009 0.00000 -0.00956 -0.00955 1.82485 D85 -0.09200 0.00008 0.00000 -0.00133 -0.00133 -0.09333 D86 -2.84262 -0.00005 0.00000 -0.01321 -0.01323 -2.85584 D87 2.21599 0.00013 0.00000 0.00017 0.00003 2.21602 D88 -1.29973 0.00012 0.00000 -0.01239 -0.01237 -1.31210 D89 3.05705 0.00011 0.00000 -0.00417 -0.00414 3.05291 D90 0.30644 -0.00003 0.00000 -0.01605 -0.01604 0.29040 D91 -0.91814 0.00015 0.00000 -0.00267 -0.00278 -0.92092 D92 1.24659 -0.00004 0.00000 -0.02263 -0.02266 1.22393 D93 -1.10116 -0.00012 0.00000 -0.02268 -0.02254 -1.12371 D94 -2.78183 -0.00009 0.00000 -0.02698 -0.02706 -2.80888 D95 -0.00824 -0.00009 0.00000 0.00901 0.00901 0.00077 D96 -2.18431 0.00001 0.00000 0.00959 0.00959 -2.17472 D97 2.05425 -0.00012 0.00000 0.00685 0.00685 2.06110 D98 2.16619 -0.00001 0.00000 0.01188 0.01186 2.17805 D99 -0.00988 0.00009 0.00000 0.01245 0.01244 0.00256 D100 -2.05450 -0.00004 0.00000 0.00971 0.00970 -2.04480 D101 -2.07148 0.00000 0.00000 0.01102 0.01103 -2.06045 D102 2.03564 0.00010 0.00000 0.01160 0.01161 2.04725 D103 -0.00898 -0.00003 0.00000 0.00886 0.00887 -0.00011 D104 0.73219 0.00019 0.00000 0.01064 0.01066 0.74285 D105 -1.46004 0.00008 0.00000 0.00851 0.00857 -1.45147 D106 2.75714 -0.00004 0.00000 0.00661 0.00663 2.76377 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.058209 0.001800 NO RMS Displacement 0.011522 0.001200 NO Predicted change in Energy=-2.372043D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.713095 1.569340 -0.150675 2 6 0 -2.633046 0.863684 1.021155 3 6 0 -2.706291 -0.530915 0.976708 4 6 0 -2.853823 -1.147900 -0.237946 5 6 0 -0.895762 -0.542800 -1.126232 6 6 0 -0.097725 -1.084056 -0.002628 7 8 0 0.325762 0.018789 0.737563 8 6 0 0.030337 1.204536 0.067404 9 6 0 -0.820525 0.824573 -1.083661 10 6 0 -3.593138 1.069169 -1.281168 11 6 0 -3.673155 -0.488933 -1.331337 12 1 0 -2.483357 2.618537 -0.147304 13 1 0 -2.290967 1.346341 1.915318 14 1 0 -2.418261 -1.102371 1.836865 15 1 0 -2.735204 -2.213494 -0.302693 16 1 0 -1.107641 -1.148660 -1.976168 17 8 0 0.173873 -2.203585 0.302736 18 8 0 0.430088 2.265633 0.434370 19 1 0 -0.967702 1.501139 -1.892847 20 1 0 -3.264119 1.471081 -2.229625 21 1 0 -4.586832 1.466120 -1.102494 22 1 0 -3.381760 -0.863489 -2.303336 23 1 0 -4.703010 -0.792469 -1.175072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370235 0.000000 3 C 2.383717 1.397228 0.000000 4 C 2.722280 2.383390 1.370336 0.000000 5 C 2.952210 3.099617 2.774980 2.233651 0.000000 6 C 3.728617 3.357034 2.840718 2.766862 1.480644 7 O 3.525312 3.090116 3.090745 3.524562 2.298093 8 C 2.776159 2.849462 3.365673 3.734376 2.309894 9 C 2.237624 2.777952 3.104606 2.956380 1.370104 10 C 1.517452 2.502936 2.905988 2.559354 3.146155 11 C 2.559720 2.906134 2.502730 1.516920 2.785477 12 H 1.074060 2.113577 3.351439 3.785697 3.670533 13 H 2.120435 1.072149 2.139526 3.342841 3.842717 14 H 3.342946 2.139367 1.072099 2.120526 3.378027 15 H 3.785952 3.351423 2.113948 1.074130 2.617820 16 H 3.646564 3.919226 3.414201 2.463852 1.065059 17 O 4.772329 4.219367 3.398147 3.251730 2.438088 18 O 3.272109 3.419440 4.236942 4.784170 3.475723 19 H 2.467024 3.416303 3.922534 3.648773 2.184161 20 H 2.152978 3.366712 3.820959 3.315748 3.298835 21 H 2.104164 2.947896 3.442043 3.253285 4.202419 22 H 3.316582 3.820463 3.365346 2.150684 2.769224 23 H 3.253812 3.442529 2.947110 2.103338 3.815738 6 7 8 9 10 6 C 0.000000 7 O 1.394091 0.000000 8 C 2.293241 1.393695 0.000000 9 C 2.309532 2.297851 1.480975 0.000000 10 C 4.299878 4.531704 3.868661 2.790380 0.000000 11 C 3.860484 4.530945 4.305830 3.150261 1.560962 12 H 4.406967 3.928463 2.892085 2.619176 2.217612 13 H 3.794160 3.161767 2.970412 3.380579 3.462656 14 H 2.961242 3.161507 3.801111 3.846473 3.977192 15 H 2.884782 3.928706 4.412269 3.675019 3.531195 16 H 2.217874 3.283583 3.317938 2.184641 3.402864 17 O 1.191788 2.269602 3.419250 3.475725 5.235460 18 O 3.419059 2.269607 1.191801 2.438258 4.534417 19 H 3.318587 3.284732 2.219603 1.064980 2.730139 20 H 4.638350 4.878586 4.025025 2.775312 1.081368 21 H 5.278748 5.441889 4.770255 3.820603 1.084861 22 H 4.015818 4.875572 4.641071 3.301074 2.196514 23 H 4.761123 5.441034 5.285485 4.206765 2.169970 11 12 13 14 15 11 C 0.000000 12 H 3.531844 0.000000 13 H 3.977366 2.431029 0.000000 14 H 3.462452 4.217383 2.453273 0.000000 15 H 2.216297 4.841084 4.217741 2.431616 0.000000 16 H 2.726336 4.407847 4.771682 4.032256 2.565805 17 O 4.517726 5.524153 4.612790 3.207083 2.971426 18 O 5.248043 2.991830 3.231478 4.628557 5.533978 19 H 3.405166 2.567627 4.034490 4.774216 4.410346 20 H 2.194513 2.502460 4.259475 4.886152 4.191529 21 H 2.170117 2.581678 3.793748 4.465387 4.196161 22 H 1.081659 4.192864 4.885715 4.257542 2.498624 23 H 1.084967 4.197395 4.465754 3.793137 2.579267 16 17 18 19 20 16 H 0.000000 17 O 2.819317 0.000000 18 O 4.453392 4.478491 0.000000 19 H 2.654799 4.455194 2.820320 0.000000 20 H 3.402599 5.633455 4.623348 2.321175 0.000000 21 H 4.439049 6.172983 5.307604 3.704590 1.737820 22 H 2.315163 4.607602 5.640622 3.404062 2.338694 23 H 3.700717 5.287642 6.187971 4.441662 2.882039 21 22 23 21 H 0.000000 22 H 2.884666 0.000000 23 H 2.262739 1.738886 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 1.248896 -1.366022 0.320661 2 6 0 0.813284 -0.696810 1.434187 3 6 0 0.820499 0.700390 1.429050 4 6 0 1.261236 1.356207 0.309463 5 6 0 -0.343401 0.680988 -1.089971 6 6 0 -1.446441 1.152545 -0.222075 7 8 0 -1.996127 0.010983 0.359451 8 6 0 -1.465039 -1.140619 -0.218601 9 6 0 -0.353487 -0.689075 -1.086844 10 6 0 2.376354 -0.793593 -0.518281 11 6 0 2.382813 0.767341 -0.525010 12 1 0 1.083991 -2.424833 0.247653 13 1 0 0.266165 -1.219327 2.193884 14 1 0 0.277685 1.233900 2.184110 15 1 0 1.107517 2.416154 0.227989 16 1 0 0.059932 1.319019 -1.841363 17 8 0 -1.851254 2.248985 0.010956 18 8 0 -1.892060 -2.229320 0.011127 19 1 0 0.045791 -1.335729 -1.832900 20 1 0 2.341613 -1.185357 -1.525590 21 1 0 3.303156 -1.146567 -0.078541 22 1 0 2.348729 1.153308 -1.534888 23 1 0 3.312658 1.116132 -0.088104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366084 0.8945127 0.6722443 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5760525032 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003573 -0.000127 0.000876 Ang= 0.42 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610351004 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000346094 -0.000103536 0.000642057 2 6 -0.000070649 0.000193734 -0.000161326 3 6 0.000179874 0.000028538 -0.000245473 4 6 -0.000565364 0.000186549 0.000734920 5 6 0.001027531 0.000394101 -0.000196946 6 6 -0.000188411 -0.000105460 0.000304882 7 8 0.000484762 -0.000158429 0.000144648 8 6 0.000004578 0.000169267 -0.000509942 9 6 -0.000080390 -0.000947328 0.000009225 10 6 0.000192007 -0.000435232 -0.000262053 11 6 -0.000017397 0.000185699 -0.000095421 12 1 0.000002750 -0.000033801 -0.000033025 13 1 0.000107557 -0.000104423 0.000058980 14 1 0.000042641 0.000049801 0.000093902 15 1 0.000232288 0.000104735 0.000053303 16 1 -0.000399749 0.000253970 -0.000142731 17 8 0.000080110 0.000104910 -0.000060409 18 8 -0.000402414 -0.000108780 0.000231963 19 1 -0.000188728 -0.000076357 -0.000118375 20 1 0.000303030 0.000158407 -0.000139065 21 1 -0.000211044 -0.000247850 -0.000000009 22 1 -0.000034392 0.000229804 -0.000132359 23 1 -0.000152496 0.000261682 -0.000176744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027531 RMS 0.000292314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000728361 RMS 0.000125877 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 25 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02544 0.00098 0.00605 0.01371 0.01664 Eigenvalues --- 0.01758 0.01887 0.02230 0.02298 0.02467 Eigenvalues --- 0.02790 0.03591 0.03777 0.03995 0.04081 Eigenvalues --- 0.04387 0.04572 0.04764 0.04891 0.05535 Eigenvalues --- 0.05902 0.06120 0.06573 0.06660 0.07110 Eigenvalues --- 0.07543 0.08200 0.08674 0.08983 0.09772 Eigenvalues --- 0.10399 0.11377 0.11756 0.13540 0.15240 Eigenvalues --- 0.15622 0.17504 0.21189 0.24277 0.25018 Eigenvalues --- 0.25705 0.27813 0.29661 0.30764 0.32088 Eigenvalues --- 0.33330 0.35283 0.35402 0.35554 0.35714 Eigenvalues --- 0.36422 0.36425 0.36626 0.36986 0.36989 Eigenvalues --- 0.37352 0.37526 0.38149 0.42289 0.42678 Eigenvalues --- 0.45253 1.11265 1.114931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D72 R12 D66 1 0.40286 0.35338 0.20689 0.19667 0.18734 D86 D78 D87 D65 D90 1 -0.18717 -0.17820 -0.17669 0.17364 -0.17079 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06909 -0.06586 0.00031 -0.02544 2 R2 -0.31147 0.35338 -0.00002 0.00098 3 R3 0.01918 -0.01156 -0.00012 0.00605 4 R4 0.00273 0.00041 -0.00005 0.01371 5 R5 -0.04909 0.07851 0.00032 0.01664 6 R6 -0.00061 0.00164 -0.00005 0.01758 7 R7 0.06787 -0.05961 0.00000 0.01887 8 R8 -0.00060 -0.00006 -0.00014 0.02230 9 R9 -0.31978 0.40286 0.00006 0.02298 10 R10 0.02226 -0.01715 0.00002 0.02467 11 R11 0.00269 0.00063 0.00030 0.02790 12 R12 -0.02986 0.19667 0.00024 0.03591 13 R13 0.01381 -0.00865 -0.00004 0.03777 14 R14 0.08342 -0.03436 0.00022 0.03995 15 R15 0.01361 -0.00615 -0.00002 0.04081 16 R16 -0.00483 -0.00193 -0.00012 0.04387 17 R17 -0.00062 0.00568 -0.00016 0.04572 18 R18 -0.00279 -0.00541 -0.00001 0.04764 19 R19 0.01601 0.00837 0.00018 0.04891 20 R20 -0.00061 0.00376 -0.00012 0.05535 21 R21 0.00783 -0.00140 0.00002 0.05902 22 R22 0.10651 0.11132 0.00006 0.06120 23 R23 0.00378 -0.00336 -0.00016 0.06573 24 R24 0.01148 -0.00506 -0.00026 0.06660 25 R25 -0.00139 0.00072 -0.00013 0.07110 26 R26 0.00095 0.00292 -0.00011 0.07543 27 R27 -0.00190 -0.00099 0.00057 0.08200 28 A1 0.04146 -0.02855 0.00028 0.08674 29 A2 -0.03975 0.02797 -0.00003 0.08983 30 A3 -0.01800 0.00163 0.00025 0.09772 31 A4 0.07660 -0.03249 0.00004 0.10399 32 A5 0.03585 -0.05756 -0.00014 0.11377 33 A6 -0.00356 0.01782 0.00002 0.11756 34 A7 -0.01525 0.01301 0.00015 0.13540 35 A8 0.00480 -0.00896 -0.00004 0.15240 36 A9 0.02149 -0.01165 0.00020 0.15622 37 A10 -0.01650 0.00442 -0.00021 0.17504 38 A11 0.02246 -0.01519 -0.00002 0.21189 39 A12 0.00472 -0.00120 0.00001 0.24277 40 A13 0.05008 -0.04134 -0.00003 0.25018 41 A14 -0.03935 0.03058 0.00017 0.25705 42 A15 -0.01486 0.00855 -0.00032 0.27813 43 A16 0.05793 -0.06448 0.00071 0.29661 44 A17 0.06030 -0.04148 0.00022 0.30764 45 A18 0.03727 -0.03105 -0.00033 0.32088 46 A19 -0.00510 0.00670 0.00013 0.33330 47 A20 0.05285 -0.02567 -0.00018 0.35283 48 A21 0.03485 -0.02074 0.00005 0.35402 49 A22 0.02254 -0.10832 0.00003 0.35554 50 A23 0.00314 -0.00135 0.00009 0.35714 51 A24 0.13854 -0.08990 -0.00001 0.36422 52 A25 -0.01170 0.03035 -0.00006 0.36425 53 A26 0.00696 -0.00021 -0.00047 0.36626 54 A27 -0.06640 0.05095 0.00004 0.36986 55 A28 0.01229 -0.03201 0.00004 0.36989 56 A29 -0.01038 0.00008 -0.00027 0.37352 57 A30 -0.00185 0.03207 0.00036 0.37526 58 A31 0.01012 0.02574 -0.00007 0.38149 59 A32 0.01528 -0.01932 -0.00030 0.42289 60 A33 -0.00350 0.03319 0.00019 0.42678 61 A34 -0.01179 -0.01393 -0.00056 0.45253 62 A35 0.00993 -0.03264 -0.00006 1.11265 63 A36 0.02643 -0.04606 -0.00019 1.11493 64 A37 0.13652 -0.06785 0.000001000.00000 65 A38 -0.01983 -0.00520 0.000001000.00000 66 A39 -0.07668 0.03198 0.000001000.00000 67 A40 0.00572 -0.02748 0.000001000.00000 68 A41 0.02381 0.03576 0.000001000.00000 69 A42 0.03129 -0.04937 0.000001000.00000 70 A43 0.08938 -0.02511 0.000001000.00000 71 A44 -0.02006 0.01759 0.000001000.00000 72 A45 -0.00490 0.02544 0.000001000.00000 73 A46 0.00986 -0.01171 0.000001000.00000 74 A47 0.01120 -0.01291 0.000001000.00000 75 A48 0.00464 -0.01355 0.000001000.00000 76 A49 0.00048 -0.00698 0.000001000.00000 77 A50 -0.00807 0.00949 0.000001000.00000 78 A51 -0.00609 -0.00027 0.000001000.00000 79 A52 0.00739 0.00335 0.000001000.00000 80 A53 -0.00052 -0.00897 0.000001000.00000 81 A54 0.00381 0.00693 0.000001000.00000 82 A55 0.00473 -0.01093 0.000001000.00000 83 A56 -0.14559 0.11209 0.000001000.00000 84 A57 -0.08769 0.05680 0.000001000.00000 85 D1 0.02612 -0.05949 0.000001000.00000 86 D2 0.07893 -0.09536 0.000001000.00000 87 D3 0.13242 -0.10866 0.000001000.00000 88 D4 0.18523 -0.14453 0.000001000.00000 89 D5 -0.03643 0.02541 0.000001000.00000 90 D6 0.01638 -0.01046 0.000001000.00000 91 D7 -0.00873 0.02071 0.000001000.00000 92 D8 0.00084 0.04950 0.000001000.00000 93 D9 -0.03512 0.02066 0.000001000.00000 94 D10 0.00957 0.00339 0.000001000.00000 95 D11 0.01914 0.03218 0.000001000.00000 96 D12 -0.01682 0.00334 0.000001000.00000 97 D13 -0.00797 0.00078 0.000001000.00000 98 D14 0.00161 0.02957 0.000001000.00000 99 D15 -0.03435 0.00073 0.000001000.00000 100 D16 -0.14970 0.10349 0.000001000.00000 101 D17 -0.14562 0.08773 0.000001000.00000 102 D18 -0.14924 0.08949 0.000001000.00000 103 D19 -0.06229 0.05568 0.000001000.00000 104 D20 -0.05822 0.03992 0.000001000.00000 105 D21 -0.06184 0.04168 0.000001000.00000 106 D22 0.01798 -0.02348 0.000001000.00000 107 D23 0.02205 -0.03925 0.000001000.00000 108 D24 0.01843 -0.03749 0.000001000.00000 109 D25 0.01449 0.00608 0.000001000.00000 110 D26 0.06236 -0.04702 0.000001000.00000 111 D27 -0.03567 0.04140 0.000001000.00000 112 D28 0.01220 -0.01170 0.000001000.00000 113 D29 -0.03845 0.02174 0.000001000.00000 114 D30 -0.13090 0.08871 0.000001000.00000 115 D31 0.03201 -0.03780 0.000001000.00000 116 D32 -0.04565 0.02984 0.000001000.00000 117 D33 -0.08915 0.07716 0.000001000.00000 118 D34 -0.18160 0.14414 0.000001000.00000 119 D35 -0.01870 0.01762 0.000001000.00000 120 D36 -0.09636 0.08526 0.000001000.00000 121 D37 0.00059 -0.01364 0.000001000.00000 122 D38 0.00413 -0.00569 0.000001000.00000 123 D39 0.01886 -0.02391 0.000001000.00000 124 D40 -0.01923 0.00246 0.000001000.00000 125 D41 -0.01570 0.01041 0.000001000.00000 126 D42 -0.00096 -0.00781 0.000001000.00000 127 D43 -0.00625 -0.00405 0.000001000.00000 128 D44 -0.00271 0.00389 0.000001000.00000 129 D45 0.01202 -0.01432 0.000001000.00000 130 D46 0.09776 -0.07818 0.000001000.00000 131 D47 0.08635 -0.08309 0.000001000.00000 132 D48 0.09298 -0.09431 0.000001000.00000 133 D49 0.00999 -0.01041 0.000001000.00000 134 D50 -0.00141 -0.01532 0.000001000.00000 135 D51 0.00522 -0.02654 0.000001000.00000 136 D52 -0.06291 0.04531 0.000001000.00000 137 D53 -0.07431 0.04040 0.000001000.00000 138 D54 -0.06769 0.02918 0.000001000.00000 139 D55 0.00637 0.00633 0.000001000.00000 140 D56 -0.00503 0.00142 0.000001000.00000 141 D57 0.00160 -0.00980 0.000001000.00000 142 D58 0.01897 -0.02436 0.000001000.00000 143 D59 0.02214 -0.02107 0.000001000.00000 144 D60 -0.00122 -0.00459 0.000001000.00000 145 D61 -0.03652 0.00557 0.000001000.00000 146 D62 -0.03091 0.01927 0.000001000.00000 147 D63 -0.02699 -0.03063 0.000001000.00000 148 D64 -0.02138 -0.01692 0.000001000.00000 149 D65 -0.21133 0.17364 0.000001000.00000 150 D66 -0.20572 0.18734 0.000001000.00000 151 D67 0.00313 -0.00659 0.000001000.00000 152 D68 0.02907 -0.07296 0.000001000.00000 153 D69 -0.15135 0.09663 0.000001000.00000 154 D70 -0.01884 0.10367 0.000001000.00000 155 D71 0.00709 0.03729 0.000001000.00000 156 D72 -0.17332 0.20689 0.000001000.00000 157 D73 -0.02415 0.13997 0.000001000.00000 158 D74 0.15952 -0.10349 0.000001000.00000 159 D75 0.18546 -0.16987 0.000001000.00000 160 D76 0.00504 -0.00027 0.000001000.00000 161 D77 0.15421 -0.06719 0.000001000.00000 162 D78 0.10750 -0.17820 0.000001000.00000 163 D79 -0.09697 0.05973 0.000001000.00000 164 D80 0.03596 0.00903 0.000001000.00000 165 D81 0.03105 -0.00295 0.000001000.00000 166 D82 -0.03139 0.01424 0.000001000.00000 167 D83 -0.03295 -0.00049 0.000001000.00000 168 D84 0.03194 -0.08439 0.000001000.00000 169 D85 0.01531 -0.03103 0.000001000.00000 170 D86 0.20874 -0.18717 0.000001000.00000 171 D87 0.03777 -0.17669 0.000001000.00000 172 D88 0.03365 -0.06801 0.000001000.00000 173 D89 0.01702 -0.01465 0.000001000.00000 174 D90 0.21045 -0.17079 0.000001000.00000 175 D91 0.03948 -0.16032 0.000001000.00000 176 D92 -0.01593 0.01243 0.000001000.00000 177 D93 -0.02910 0.14421 0.000001000.00000 178 D94 -0.15059 0.08390 0.000001000.00000 179 D95 0.03536 -0.01200 0.000001000.00000 180 D96 0.04990 -0.01190 0.000001000.00000 181 D97 0.04210 0.00244 0.000001000.00000 182 D98 0.02238 0.02490 0.000001000.00000 183 D99 0.03693 0.02499 0.000001000.00000 184 D100 0.02913 0.03934 0.000001000.00000 185 D101 0.03230 0.00067 0.000001000.00000 186 D102 0.04685 0.00076 0.000001000.00000 187 D103 0.03905 0.01511 0.000001000.00000 188 D104 -0.04011 0.02486 0.000001000.00000 189 D105 -0.01863 -0.00745 0.000001000.00000 190 D106 -0.03067 0.02014 0.000001000.00000 RFO step: Lambda0=3.842843830D-06 Lambda=-3.11624393D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00289254 RMS(Int)= 0.00000625 Iteration 2 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58937 -0.00026 0.00000 0.00030 0.00030 2.58966 R2 4.22850 0.00026 0.00000 -0.00740 -0.00740 4.22110 R3 2.86757 0.00018 0.00000 0.00098 0.00097 2.86854 R4 2.02968 -0.00003 0.00000 -0.00010 -0.00010 2.02958 R5 2.64038 -0.00018 0.00000 -0.00147 -0.00147 2.63890 R6 2.02607 0.00004 0.00000 0.00008 0.00008 2.02615 R7 2.58956 -0.00013 0.00000 -0.00008 -0.00009 2.58947 R8 2.02597 0.00006 0.00000 0.00017 0.00017 2.02614 R9 4.22099 0.00023 0.00000 0.00309 0.00309 4.22408 R10 2.86656 0.00042 0.00000 0.00162 0.00162 2.86818 R11 2.02981 -0.00008 0.00000 -0.00023 -0.00023 2.02958 R12 4.65600 0.00019 0.00000 0.00021 0.00021 4.65621 R13 2.79801 0.00027 0.00000 0.00029 0.00029 2.79830 R14 2.58912 -0.00065 0.00000 -0.00100 -0.00100 2.58812 R15 2.01267 -0.00004 0.00000 -0.00003 -0.00002 2.01265 R16 2.63445 -0.00006 0.00000 0.00046 0.00046 2.63491 R17 2.25215 -0.00010 0.00000 -0.00015 -0.00015 2.25200 R18 2.63370 0.00014 0.00000 0.00018 0.00018 2.63388 R19 2.79864 -0.00014 0.00000 0.00004 0.00005 2.79868 R20 2.25218 -0.00016 0.00000 -0.00017 -0.00017 2.25200 R21 2.01252 0.00007 0.00000 0.00022 0.00022 2.01274 R22 5.24458 -0.00014 0.00000 -0.00434 -0.00434 5.24024 R23 2.94979 -0.00073 0.00000 -0.00240 -0.00241 2.94739 R24 2.04349 0.00012 0.00000 0.00070 0.00069 2.04419 R25 2.05009 0.00010 0.00000 0.00027 0.00027 2.05036 R26 2.04404 0.00003 0.00000 0.00003 0.00003 2.04406 R27 2.05029 0.00005 0.00000 0.00016 0.00016 2.05045 A1 1.70698 0.00003 0.00000 0.00137 0.00138 1.70835 A2 2.09585 0.00016 0.00000 0.00078 0.00077 2.09662 A3 2.08046 -0.00005 0.00000 -0.00077 -0.00077 2.07969 A4 1.64104 -0.00014 0.00000 -0.00041 -0.00041 1.64062 A5 1.71684 0.00003 0.00000 0.00003 0.00003 1.71687 A6 2.03574 -0.00008 0.00000 -0.00040 -0.00040 2.03534 A7 2.07573 -0.00009 0.00000 -0.00084 -0.00084 2.07489 A8 2.09444 0.00016 0.00000 0.00080 0.00080 2.09523 A9 2.08585 -0.00007 0.00000 -0.00042 -0.00042 2.08544 A10 2.07514 -0.00001 0.00000 0.00000 0.00000 2.07514 A11 2.08566 -0.00008 0.00000 -0.00032 -0.00031 2.08535 A12 2.09450 0.00009 0.00000 0.00047 0.00047 2.09498 A13 1.70737 0.00002 0.00000 -0.00031 -0.00031 1.70706 A14 2.09609 0.00009 0.00000 0.00182 0.00182 2.09791 A15 2.08083 -0.00004 0.00000 -0.00105 -0.00105 2.07978 A16 2.15218 -0.00001 0.00000 -0.00031 -0.00030 2.15187 A17 1.64001 -0.00005 0.00000 -0.00213 -0.00213 1.63788 A18 1.71931 -0.00008 0.00000 -0.00001 -0.00001 1.71930 A19 2.03438 0.00000 0.00000 0.00023 0.00023 2.03461 A20 1.44488 -0.00008 0.00000 -0.00282 -0.00282 1.44207 A21 1.44940 -0.00002 0.00000 0.00072 0.00072 1.45012 A22 1.64252 0.00000 0.00000 0.00475 0.00475 1.64727 A23 1.88194 -0.00009 0.00000 -0.00317 -0.00317 1.87877 A24 1.55966 0.00000 0.00000 -0.00140 -0.00141 1.55825 A25 1.88773 0.00008 0.00000 0.00027 0.00027 1.88800 A26 2.10002 0.00005 0.00000 0.00136 0.00136 2.10138 A27 2.21860 -0.00009 0.00000 -0.00135 -0.00136 2.21724 A28 1.85195 0.00004 0.00000 0.00037 0.00037 1.85231 A29 2.29249 0.00002 0.00000 0.00039 0.00039 2.29288 A30 2.13868 -0.00005 0.00000 -0.00074 -0.00074 2.13795 A31 1.93195 -0.00030 0.00000 -0.00080 -0.00080 1.93114 A32 1.85171 0.00021 0.00000 0.00080 0.00081 1.85252 A33 2.13925 -0.00014 0.00000 -0.00054 -0.00055 2.13870 A34 2.29221 -0.00006 0.00000 -0.00027 -0.00028 2.29194 A35 1.87411 0.00007 0.00000 0.00292 0.00292 1.87703 A36 1.64734 -0.00012 0.00000 0.00127 0.00127 1.64861 A37 1.55927 -0.00004 0.00000 -0.00056 -0.00056 1.55871 A38 1.88783 0.00000 0.00000 -0.00018 -0.00019 1.88764 A39 2.21783 -0.00002 0.00000 -0.00095 -0.00095 2.21688 A40 1.74295 0.00010 0.00000 0.00377 0.00376 1.74671 A41 2.10245 0.00006 0.00000 -0.00029 -0.00029 2.10216 A42 2.44498 -0.00008 0.00000 0.00069 0.00068 2.44566 A43 0.94788 -0.00015 0.00000 -0.00326 -0.00326 0.94463 A44 1.96349 0.00006 0.00000 -0.00030 -0.00030 1.96319 A45 1.93314 0.00000 0.00000 -0.00068 -0.00068 1.93245 A46 1.86284 0.00007 0.00000 0.00181 0.00180 1.86464 A47 1.93735 -0.00003 0.00000 0.00051 0.00050 1.93785 A48 1.90030 -0.00017 0.00000 -0.00226 -0.00226 1.89804 A49 1.86205 0.00006 0.00000 0.00101 0.00101 1.86306 A50 1.96358 -0.00010 0.00000 -0.00041 -0.00041 1.96317 A51 1.93027 0.00015 0.00000 0.00159 0.00159 1.93186 A52 1.86225 0.00026 0.00000 0.00268 0.00268 1.86493 A53 1.93983 -0.00008 0.00000 -0.00165 -0.00165 1.93818 A54 1.89999 -0.00017 0.00000 -0.00196 -0.00196 1.89803 A55 1.86321 -0.00003 0.00000 -0.00013 -0.00013 1.86307 A56 1.13495 0.00003 0.00000 0.00144 0.00144 1.13639 A57 1.38895 0.00006 0.00000 -0.00135 -0.00135 1.38760 D1 -1.13401 0.00003 0.00000 0.00045 0.00045 -1.13356 D2 1.75817 -0.00001 0.00000 -0.00169 -0.00169 1.75648 D3 0.59874 -0.00008 0.00000 0.00098 0.00098 0.59972 D4 -2.79226 -0.00011 0.00000 -0.00115 -0.00115 -2.79342 D5 -2.95218 -0.00001 0.00000 -0.00020 -0.00021 -2.95239 D6 -0.06000 -0.00004 0.00000 -0.00234 -0.00234 -0.06235 D7 0.98247 0.00003 0.00000 -0.00140 -0.00140 0.98107 D8 -0.94763 0.00006 0.00000 -0.00225 -0.00225 -0.94988 D9 -3.05082 0.00001 0.00000 -0.00195 -0.00195 -3.05278 D10 -1.13147 -0.00011 0.00000 -0.00234 -0.00234 -1.13381 D11 -3.06157 -0.00008 0.00000 -0.00319 -0.00319 -3.06476 D12 1.11842 -0.00013 0.00000 -0.00289 -0.00289 1.11553 D13 3.09766 -0.00001 0.00000 -0.00185 -0.00185 3.09581 D14 1.16756 0.00002 0.00000 -0.00270 -0.00270 1.16486 D15 -0.93563 -0.00003 0.00000 -0.00240 -0.00240 -0.93803 D16 -0.56455 0.00007 0.00000 -0.00304 -0.00304 -0.56759 D17 -2.74414 0.00007 0.00000 -0.00295 -0.00296 -2.74710 D18 1.51862 -0.00005 0.00000 -0.00482 -0.00482 1.51379 D19 1.20561 0.00005 0.00000 -0.00153 -0.00153 1.20407 D20 -0.97399 0.00005 0.00000 -0.00145 -0.00145 -0.97543 D21 -2.99442 -0.00007 0.00000 -0.00332 -0.00332 -2.99773 D22 2.97624 0.00000 0.00000 -0.00179 -0.00179 2.97445 D23 0.79664 -0.00001 0.00000 -0.00170 -0.00170 0.79494 D24 -1.22379 -0.00013 0.00000 -0.00357 -0.00357 -1.22736 D25 0.00170 -0.00001 0.00000 -0.00081 -0.00081 0.00089 D26 2.89195 0.00004 0.00000 -0.00006 -0.00006 2.89189 D27 -2.89173 -0.00001 0.00000 0.00114 0.00114 -2.89059 D28 -0.00147 0.00003 0.00000 0.00189 0.00189 0.00041 D29 1.13073 0.00007 0.00000 0.00038 0.00038 1.13110 D30 -0.60111 0.00009 0.00000 0.00265 0.00265 -0.59846 D31 2.95216 -0.00003 0.00000 -0.00012 -0.00012 2.95204 D32 1.17840 0.00005 0.00000 -0.00008 -0.00008 1.17832 D33 -1.75823 0.00005 0.00000 -0.00025 -0.00025 -1.75848 D34 2.79312 0.00007 0.00000 0.00202 0.00202 2.79514 D35 0.06320 -0.00005 0.00000 -0.00075 -0.00075 0.06245 D36 -1.71055 0.00003 0.00000 -0.00071 -0.00071 -1.71127 D37 0.94868 -0.00001 0.00000 -0.00052 -0.00052 0.94816 D38 -0.98109 -0.00007 0.00000 -0.00194 -0.00194 -0.98303 D39 3.04932 0.00004 0.00000 0.00087 0.00087 3.05018 D40 3.06273 0.00008 0.00000 0.00086 0.00085 3.06358 D41 1.13296 0.00001 0.00000 -0.00056 -0.00056 1.13240 D42 -1.11982 0.00013 0.00000 0.00225 0.00225 -1.11757 D43 -1.16761 0.00005 0.00000 0.00065 0.00065 -1.16697 D44 -3.09739 -0.00001 0.00000 -0.00077 -0.00077 -3.09815 D45 0.93302 0.00010 0.00000 0.00204 0.00204 0.93506 D46 0.56431 -0.00006 0.00000 -0.00447 -0.00448 0.55983 D47 2.74504 -0.00014 0.00000 -0.00573 -0.00574 2.73930 D48 -1.51815 0.00004 0.00000 -0.00356 -0.00356 -1.52172 D49 -1.20573 -0.00007 0.00000 -0.00316 -0.00316 -1.20890 D50 0.97500 -0.00015 0.00000 -0.00442 -0.00443 0.97057 D51 2.99499 0.00003 0.00000 -0.00225 -0.00225 2.99274 D52 -2.97838 0.00005 0.00000 -0.00208 -0.00208 -2.98046 D53 -0.79765 -0.00003 0.00000 -0.00334 -0.00334 -0.80099 D54 1.22234 0.00015 0.00000 -0.00117 -0.00116 1.22118 D55 -1.60869 -0.00002 0.00000 -0.00282 -0.00282 -1.61151 D56 0.57204 -0.00010 0.00000 -0.00408 -0.00408 0.56796 D57 2.59204 0.00008 0.00000 -0.00191 -0.00191 2.59013 D58 -0.10945 0.00005 0.00000 0.00105 0.00105 -0.10840 D59 2.01014 0.00010 0.00000 0.00124 0.00124 2.01138 D60 -2.21351 0.00012 0.00000 0.00190 0.00190 -2.21161 D61 -1.83427 0.00007 0.00000 -0.00016 -0.00017 -1.83443 D62 1.29493 0.00011 0.00000 0.00189 0.00189 1.29682 D63 0.09046 -0.00001 0.00000 -0.00171 -0.00172 0.08874 D64 -3.06353 0.00003 0.00000 0.00034 0.00034 -3.06319 D65 2.84903 0.00006 0.00000 -0.00144 -0.00145 2.84758 D66 -0.30495 0.00010 0.00000 0.00061 0.00061 -0.30435 D67 -0.00062 0.00006 0.00000 0.00194 0.00194 0.00132 D68 1.75830 -0.00005 0.00000 0.00444 0.00444 1.76274 D69 -1.79459 0.00007 0.00000 0.00070 0.00070 -1.79389 D70 -1.75718 0.00006 0.00000 -0.00224 -0.00224 -1.75942 D71 0.00174 -0.00005 0.00000 0.00026 0.00026 0.00199 D72 2.73204 0.00007 0.00000 -0.00349 -0.00349 2.72855 D73 -2.63742 -0.00003 0.00000 -0.00430 -0.00431 -2.64173 D74 1.80091 -0.00006 0.00000 -0.00335 -0.00334 1.79756 D75 -2.72336 -0.00017 0.00000 -0.00085 -0.00084 -2.72420 D76 0.00694 -0.00005 0.00000 -0.00459 -0.00459 0.00235 D77 0.92067 -0.00016 0.00000 -0.00541 -0.00541 0.91526 D78 1.64738 0.00001 0.00000 0.00473 0.00473 1.65211 D79 -1.95575 0.00014 0.00000 0.00562 0.00562 -1.95014 D80 -0.15345 0.00012 0.00000 0.00270 0.00270 -0.15075 D81 2.99918 0.00008 0.00000 0.00087 0.00086 3.00004 D82 0.15445 -0.00013 0.00000 -0.00251 -0.00251 0.15194 D83 -2.99129 -0.00017 0.00000 -0.00572 -0.00572 -2.99701 D84 1.82485 0.00012 0.00000 0.00484 0.00484 1.82969 D85 -0.09333 0.00009 0.00000 0.00127 0.00127 -0.09206 D86 -2.85584 0.00000 0.00000 0.00491 0.00491 -2.85093 D87 2.21602 0.00020 0.00000 0.01021 0.01021 2.22623 D88 -1.31210 0.00017 0.00000 0.00845 0.00845 -1.30365 D89 3.05291 0.00014 0.00000 0.00488 0.00488 3.05779 D90 0.29040 0.00005 0.00000 0.00852 0.00852 0.29892 D91 -0.92092 0.00025 0.00000 0.01381 0.01381 -0.90711 D92 1.22393 0.00000 0.00000 -0.00054 -0.00054 1.22339 D93 -1.12371 -0.00008 0.00000 -0.00809 -0.00809 -1.13180 D94 -2.80888 -0.00006 0.00000 -0.00355 -0.00355 -2.81244 D95 0.00077 -0.00004 0.00000 0.00434 0.00434 0.00511 D96 -2.17472 -0.00009 0.00000 0.00383 0.00383 -2.17089 D97 2.06110 0.00011 0.00000 0.00615 0.00614 2.06725 D98 2.17805 -0.00002 0.00000 0.00360 0.00360 2.18165 D99 0.00256 -0.00007 0.00000 0.00309 0.00309 0.00565 D100 -2.04480 0.00013 0.00000 0.00541 0.00540 -2.03940 D101 -2.06045 -0.00006 0.00000 0.00376 0.00376 -2.05669 D102 2.04725 -0.00011 0.00000 0.00324 0.00324 2.05049 D103 -0.00011 0.00009 0.00000 0.00556 0.00556 0.00545 D104 0.74285 0.00005 0.00000 0.00031 0.00031 0.74316 D105 -1.45147 -0.00001 0.00000 0.00084 0.00084 -1.45063 D106 2.76377 0.00018 0.00000 0.00267 0.00267 2.76645 Item Value Threshold Converged? Maximum Force 0.000728 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.015573 0.001800 NO RMS Displacement 0.002892 0.001200 NO Predicted change in Energy=-1.368055D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.711836 1.568106 -0.150188 2 6 0 -2.633424 0.863496 1.022565 3 6 0 -2.708381 -0.530239 0.978378 4 6 0 -2.856780 -1.147212 -0.236125 5 6 0 -0.896086 -0.544626 -1.124424 6 6 0 -0.093296 -1.084258 -0.003229 7 8 0 0.332375 0.019486 0.734820 8 6 0 0.030074 1.204262 0.065809 9 6 0 -0.823873 0.822397 -1.082370 10 6 0 -3.592682 1.069244 -1.281325 11 6 0 -3.672459 -0.487546 -1.333009 12 1 0 -2.480884 2.616985 -0.146900 13 1 0 -2.289598 1.345446 1.916490 14 1 0 -2.421555 -1.101651 1.839079 15 1 0 -2.739200 -2.212875 -0.299619 16 1 0 -1.110282 -1.149899 -1.974182 17 8 0 0.182113 -2.202963 0.301424 18 8 0 0.425006 2.266773 0.433598 19 1 0 -0.972443 1.497621 -1.892575 20 1 0 -3.263329 1.472765 -2.229402 21 1 0 -4.587475 1.463685 -1.102340 22 1 0 -3.377475 -0.859629 -2.304891 23 1 0 -4.703865 -0.789098 -1.182652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370391 0.000000 3 C 2.382588 1.396448 0.000000 4 C 2.720542 2.382674 1.370290 0.000000 5 C 2.951224 3.100115 2.776039 2.235286 0.000000 6 C 3.730065 3.361287 2.847658 2.773995 1.480795 7 O 3.528269 3.096952 3.099631 3.531943 2.298723 8 C 2.774366 2.850565 3.367552 3.735574 2.309336 9 C 2.233708 2.776133 3.102849 2.954352 1.369574 10 C 1.517967 2.504079 2.906301 2.558646 3.146557 11 C 2.558822 2.907514 2.504751 1.517777 2.784782 12 H 1.074009 2.113206 3.350078 3.783972 3.669185 13 H 2.121089 1.072191 2.138604 3.341974 3.842058 14 H 3.342012 2.138548 1.072188 2.120842 3.379302 15 H 3.784032 3.350137 2.113171 1.074008 2.619242 16 H 3.644103 3.918445 3.414016 2.463960 1.065046 17 O 4.774920 4.224981 3.407526 3.261662 2.438368 18 O 3.266300 3.416147 4.235348 4.782671 3.475152 19 H 2.463000 3.414530 3.920212 3.645503 2.183268 20 H 2.153223 3.367978 3.822282 3.317034 3.300709 21 H 2.106067 2.948518 3.440365 3.249988 4.202399 22 H 3.313567 3.820306 3.366903 2.152584 2.765868 23 H 3.254317 3.446850 2.952798 2.106154 3.816063 6 7 8 9 10 6 C 0.000000 7 O 1.394332 0.000000 8 C 2.292882 1.393791 0.000000 9 C 2.309463 2.298641 1.481000 0.000000 10 C 4.303115 4.535736 3.867474 2.786901 0.000000 11 C 3.864555 4.535602 4.304376 3.145347 1.559689 12 H 4.406860 3.929231 2.888934 2.615595 2.217773 13 H 3.796383 3.166900 2.970830 3.378623 3.464150 14 H 2.969039 3.171824 3.804235 3.845700 3.977592 15 H 2.891787 3.935489 4.413529 3.673425 3.530507 16 H 2.218834 3.284419 3.317235 2.183417 3.401022 17 O 1.191707 2.269293 3.418744 3.475586 5.240373 18 O 3.418898 2.269276 1.191709 2.438048 4.529553 19 H 3.317926 3.284911 2.219543 1.065098 2.724478 20 H 4.641479 4.881365 4.023257 2.773015 1.081736 21 H 5.281828 5.446631 4.770076 3.817899 1.085004 22 H 4.016708 4.876031 4.635867 3.293123 2.194209 23 H 4.768176 5.449240 5.286049 4.202536 2.167464 11 12 13 14 15 11 C 0.000000 12 H 3.530555 0.000000 13 H 3.978870 2.431251 0.000000 14 H 3.464683 4.216146 2.451874 0.000000 15 H 2.217121 4.839173 4.216032 2.430997 0.000000 16 H 2.722969 4.405329 4.770205 4.032707 2.566603 17 O 4.524572 5.524894 4.616168 3.218130 2.982520 18 O 5.243700 2.983927 3.227521 4.628668 5.533268 19 H 3.397659 2.564322 4.033241 4.772985 4.407575 20 H 2.194020 2.501655 4.260609 4.887611 4.193175 21 H 2.167433 2.584704 3.795728 4.463642 4.192562 22 H 1.081672 4.188992 4.885273 4.259677 2.501956 23 H 1.085053 4.197122 4.470978 3.799669 2.582014 16 17 18 19 20 16 H 0.000000 17 O 2.820924 0.000000 18 O 4.452882 4.478282 0.000000 19 H 2.652362 4.454319 2.820557 0.000000 20 H 3.402810 5.638008 4.617990 2.315649 0.000000 21 H 4.436418 6.177689 5.303680 3.700551 1.738883 22 H 2.309500 4.611735 5.633167 3.392759 2.336405 23 H 3.697369 5.298517 6.185138 4.433574 2.878689 21 22 23 21 H 0.000000 22 H 2.882363 0.000000 23 H 2.257217 1.738880 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 1.251756 -1.361868 0.319077 2 6 0 0.816438 -0.695816 1.434803 3 6 0 0.821640 0.700619 1.431673 4 6 0 1.260804 1.358652 0.312824 5 6 0 -0.345561 0.682941 -1.087002 6 6 0 -1.453128 1.149026 -0.221662 7 8 0 -2.000964 0.004551 0.356449 8 6 0 -1.460989 -1.143842 -0.219985 9 6 0 -0.349057 -0.686627 -1.084810 10 6 0 2.378249 -0.786974 -0.520407 11 6 0 2.380903 0.772697 -0.527225 12 1 0 1.088399 -2.420777 0.244768 13 1 0 0.269472 -1.219837 2.193634 14 1 0 0.278895 1.232013 2.188400 15 1 0 1.104934 2.418355 0.233919 16 1 0 0.057881 1.322246 -1.837234 17 8 0 -1.864073 2.243197 0.010888 18 8 0 -1.880559 -2.235054 0.011069 19 1 0 0.053003 -1.330107 -1.832284 20 1 0 2.343603 -1.179523 -1.527809 21 1 0 3.307052 -1.135394 -0.080905 22 1 0 2.341885 1.156861 -1.537626 23 1 0 3.313309 1.121765 -0.095819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2369781 0.8934792 0.6718343 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4655070470 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000395 -0.000079 -0.001567 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610364473 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000480274 0.000265990 0.000417001 2 6 0.000073304 0.000413911 -0.000236952 3 6 0.000032928 -0.000312412 -0.000192257 4 6 -0.000449467 -0.000124807 0.000237537 5 6 0.000578403 -0.000138539 -0.000176262 6 6 -0.000080875 -0.000109343 0.000285234 7 8 0.000081127 -0.000102265 -0.000258119 8 6 -0.000148455 0.000271748 -0.000016936 9 6 0.000279012 -0.000239993 -0.000108050 10 6 0.000213470 0.000104981 -0.000024788 11 6 0.000029503 -0.000107319 0.000024909 12 1 0.000023425 0.000021024 -0.000062787 13 1 0.000000938 0.000023360 -0.000013290 14 1 -0.000007455 -0.000032581 -0.000017374 15 1 0.000152342 -0.000006029 -0.000056218 16 1 -0.000258206 0.000098602 -0.000036103 17 8 -0.000067169 -0.000029748 -0.000070196 18 8 -0.000158576 0.000073329 0.000110767 19 1 -0.000130098 -0.000077448 -0.000028079 20 1 0.000120839 0.000092594 0.000105696 21 1 0.000077071 0.000094989 0.000050026 22 1 0.000047021 -0.000105001 0.000048670 23 1 0.000071193 -0.000075043 0.000017569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578403 RMS 0.000181223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445195 RMS 0.000072459 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 25 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02333 -0.00022 0.00544 0.01192 0.01516 Eigenvalues --- 0.01829 0.01918 0.02181 0.02288 0.02471 Eigenvalues --- 0.02546 0.03494 0.03772 0.03922 0.04080 Eigenvalues --- 0.04342 0.04527 0.04756 0.04882 0.05521 Eigenvalues --- 0.05897 0.06151 0.06566 0.06597 0.07102 Eigenvalues --- 0.07527 0.08269 0.08645 0.09000 0.09767 Eigenvalues --- 0.10488 0.11373 0.11762 0.13541 0.15236 Eigenvalues --- 0.15629 0.17487 0.21217 0.24285 0.25018 Eigenvalues --- 0.25741 0.27883 0.29782 0.30764 0.32089 Eigenvalues --- 0.33310 0.35268 0.35403 0.35554 0.35715 Eigenvalues --- 0.36422 0.36426 0.36652 0.36987 0.36989 Eigenvalues --- 0.37362 0.37551 0.38162 0.42258 0.42683 Eigenvalues --- 0.45349 1.11266 1.114961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D72 D66 D86 1 0.41235 0.35646 0.20895 0.19738 -0.18204 D75 D65 R12 D4 D34 1 -0.17161 0.16861 0.16484 -0.16188 0.16159 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06923 -0.06581 0.00033 -0.02333 2 R2 -0.31075 0.35646 -0.00008 -0.00022 3 R3 0.01895 -0.00832 0.00007 0.00544 4 R4 0.00275 -0.00030 0.00017 0.01192 5 R5 -0.04877 0.07336 0.00007 0.01516 6 R6 -0.00063 0.00194 -0.00003 0.01829 7 R7 0.06800 -0.05893 0.00007 0.01918 8 R8 -0.00063 0.00016 -0.00008 0.02181 9 R9 -0.32089 0.41235 0.00004 0.02288 10 R10 0.02202 -0.01077 0.00000 0.02471 11 R11 0.00274 0.00012 0.00017 0.02546 12 R12 -0.03041 0.16484 0.00010 0.03494 13 R13 0.01379 -0.00631 -0.00003 0.03772 14 R14 0.08378 -0.03855 0.00009 0.03922 15 R15 0.01358 -0.00649 -0.00004 0.04080 16 R16 -0.00501 -0.00171 -0.00009 0.04342 17 R17 -0.00060 0.00580 -0.00017 0.04527 18 R18 -0.00290 -0.00509 -0.00005 0.04756 19 R19 0.01609 0.00995 -0.00001 0.04882 20 R20 -0.00058 0.00358 0.00002 0.05521 21 R21 0.00780 -0.00095 -0.00002 0.05897 22 R22 0.10697 0.11778 -0.00008 0.06151 23 R23 0.00423 -0.01201 -0.00004 0.06566 24 R24 0.01137 -0.00280 -0.00012 0.06597 25 R25 -0.00145 0.00209 -0.00004 0.07102 26 R26 0.00095 0.00321 -0.00006 0.07527 27 R27 -0.00194 -0.00027 -0.00002 0.08269 28 A1 0.04117 -0.02404 0.00021 0.08645 29 A2 -0.04005 0.03232 0.00001 0.09000 30 A3 -0.01794 -0.00260 -0.00002 0.09767 31 A4 0.07668 -0.03822 -0.00031 0.10488 32 A5 0.03605 -0.06241 -0.00006 0.11373 33 A6 -0.00347 0.02025 0.00003 0.11762 34 A7 -0.01501 0.01114 0.00002 0.13541 35 A8 0.00466 -0.00774 -0.00004 0.15236 36 A9 0.02160 -0.01470 -0.00005 0.15629 37 A10 -0.01654 0.00337 -0.00005 0.17487 38 A11 0.02255 -0.01730 0.00018 0.21217 39 A12 0.00464 0.00068 -0.00009 0.24285 40 A13 0.05008 -0.04342 -0.00007 0.25018 41 A14 -0.03959 0.03829 -0.00023 0.25741 42 A15 -0.01452 0.00345 -0.00001 0.27883 43 A16 0.05807 -0.06416 -0.00031 0.29782 44 A17 0.06076 -0.04689 0.00004 0.30764 45 A18 0.03738 -0.03048 -0.00003 0.32089 46 A19 -0.00504 0.00666 0.00009 0.33310 47 A20 0.05331 -0.02950 -0.00004 0.35268 48 A21 0.03479 -0.02450 -0.00004 0.35403 49 A22 0.02176 -0.07934 0.00000 0.35554 50 A23 0.00381 -0.00967 -0.00003 0.35715 51 A24 0.13871 -0.11189 0.00002 0.36422 52 A25 -0.01173 0.03023 0.00002 0.36426 53 A26 0.00619 0.00312 0.00008 0.36652 54 A27 -0.06563 0.05039 0.00000 0.36987 55 A28 0.01220 -0.03020 0.00001 0.36989 56 A29 -0.01045 0.00126 0.00005 0.37362 57 A30 -0.00171 0.02919 -0.00012 0.37551 58 A31 0.01027 0.02406 0.00008 0.38162 59 A32 0.01520 -0.01784 -0.00035 0.42258 60 A33 -0.00339 0.03211 -0.00009 0.42683 61 A34 -0.01181 -0.01457 0.00044 0.45349 62 A35 0.00940 -0.02709 0.00004 1.11266 63 A36 0.02634 -0.03818 0.00003 1.11496 64 A37 0.13681 -0.07644 0.000001000.00000 65 A38 -0.01995 -0.00475 0.000001000.00000 66 A39 -0.07676 0.03157 0.000001000.00000 67 A40 0.00494 -0.00373 0.000001000.00000 68 A41 0.02349 0.03487 0.000001000.00000 69 A42 0.03137 -0.05347 0.000001000.00000 70 A43 0.09030 -0.05071 0.000001000.00000 71 A44 -0.02008 0.01543 0.000001000.00000 72 A45 -0.00469 0.02722 0.000001000.00000 73 A46 0.00952 -0.00317 0.000001000.00000 74 A47 0.01105 -0.01109 0.000001000.00000 75 A48 0.00511 -0.02534 0.000001000.00000 76 A49 0.00031 -0.00505 0.000001000.00000 77 A50 -0.00789 0.00919 0.000001000.00000 78 A51 -0.00649 0.00722 0.000001000.00000 79 A52 0.00686 0.01470 0.000001000.00000 80 A53 -0.00020 -0.01799 0.000001000.00000 81 A54 0.00416 -0.00139 0.000001000.00000 82 A55 0.00479 -0.01171 0.000001000.00000 83 A56 -0.14591 0.13107 0.000001000.00000 84 A57 -0.08743 0.04915 0.000001000.00000 85 D1 0.02614 -0.05711 0.000001000.00000 86 D2 0.07952 -0.10971 0.000001000.00000 87 D3 0.13232 -0.10928 0.000001000.00000 88 D4 0.18570 -0.16188 0.000001000.00000 89 D5 -0.03644 0.03194 0.000001000.00000 90 D6 0.01694 -0.02067 0.000001000.00000 91 D7 -0.00852 0.00028 0.000001000.00000 92 D8 0.00121 0.02486 0.000001000.00000 93 D9 -0.03461 -0.00254 0.000001000.00000 94 D10 0.00999 -0.02100 0.000001000.00000 95 D11 0.01972 0.00358 0.000001000.00000 96 D12 -0.01610 -0.02382 0.000001000.00000 97 D13 -0.00764 -0.02422 0.000001000.00000 98 D14 0.00209 0.00036 0.000001000.00000 99 D15 -0.03373 -0.02704 0.000001000.00000 100 D16 -0.14912 0.09031 0.000001000.00000 101 D17 -0.14501 0.07244 0.000001000.00000 102 D18 -0.14834 0.06610 0.000001000.00000 103 D19 -0.06198 0.04510 0.000001000.00000 104 D20 -0.05787 0.02723 0.000001000.00000 105 D21 -0.06119 0.02089 0.000001000.00000 106 D22 0.01851 -0.04212 0.000001000.00000 107 D23 0.02263 -0.05999 0.000001000.00000 108 D24 0.01930 -0.06633 0.000001000.00000 109 D25 0.01458 0.00806 0.000001000.00000 110 D26 0.06246 -0.05057 0.000001000.00000 111 D27 -0.03605 0.05937 0.000001000.00000 112 D28 0.01183 0.00074 0.000001000.00000 113 D29 -0.03845 0.02699 0.000001000.00000 114 D30 -0.13159 0.09999 0.000001000.00000 115 D31 0.03212 -0.03452 0.000001000.00000 116 D32 -0.04571 0.04202 0.000001000.00000 117 D33 -0.08921 0.08859 0.000001000.00000 118 D34 -0.18234 0.16159 0.000001000.00000 119 D35 -0.01863 0.02708 0.000001000.00000 120 D36 -0.09646 0.10361 0.000001000.00000 121 D37 0.00076 -0.02827 0.000001000.00000 122 D38 0.00451 -0.02936 0.000001000.00000 123 D39 0.01895 -0.03667 0.000001000.00000 124 D40 -0.01940 -0.00557 0.000001000.00000 125 D41 -0.01565 -0.00666 0.000001000.00000 126 D42 -0.00122 -0.01397 0.000001000.00000 127 D43 -0.00640 -0.01302 0.000001000.00000 128 D44 -0.00265 -0.01411 0.000001000.00000 129 D45 0.01179 -0.02142 0.000001000.00000 130 D46 0.09890 -0.10202 0.000001000.00000 131 D47 0.08774 -0.11328 0.000001000.00000 132 D48 0.09395 -0.11511 0.000001000.00000 133 D49 0.01066 -0.02977 0.000001000.00000 134 D50 -0.00050 -0.04102 0.000001000.00000 135 D51 0.00571 -0.04286 0.000001000.00000 136 D52 -0.06261 0.02815 0.000001000.00000 137 D53 -0.07376 0.01689 0.000001000.00000 138 D54 -0.06755 0.01506 0.000001000.00000 139 D55 0.00695 -0.01724 0.000001000.00000 140 D56 -0.00421 -0.02850 0.000001000.00000 141 D57 0.00200 -0.03034 0.000001000.00000 142 D58 0.01909 -0.03960 0.000001000.00000 143 D59 0.02204 -0.02921 0.000001000.00000 144 D60 -0.00149 -0.01110 0.000001000.00000 145 D61 -0.03661 -0.00801 0.000001000.00000 146 D62 -0.03144 0.02077 0.000001000.00000 147 D63 -0.02668 -0.04224 0.000001000.00000 148 D64 -0.02151 -0.01347 0.000001000.00000 149 D65 -0.21138 0.16861 0.000001000.00000 150 D66 -0.20621 0.19738 0.000001000.00000 151 D67 0.00281 0.01763 0.000001000.00000 152 D68 0.02836 -0.03769 0.000001000.00000 153 D69 -0.15134 0.12786 0.000001000.00000 154 D70 -0.01856 0.09873 0.000001000.00000 155 D71 0.00699 0.04341 0.000001000.00000 156 D72 -0.17271 0.20895 0.000001000.00000 157 D73 -0.02358 0.12856 0.000001000.00000 158 D74 0.16034 -0.11629 0.000001000.00000 159 D75 0.18589 -0.17161 0.000001000.00000 160 D76 0.00618 -0.00607 0.000001000.00000 161 D77 0.15531 -0.08647 0.000001000.00000 162 D78 0.10697 -0.15767 0.000001000.00000 163 D79 -0.09803 0.08829 0.000001000.00000 164 D80 0.03552 0.02213 0.000001000.00000 165 D81 0.03100 -0.00331 0.000001000.00000 166 D82 -0.03102 0.00471 0.000001000.00000 167 D83 -0.03195 -0.03298 0.000001000.00000 168 D84 0.03114 -0.07389 0.000001000.00000 169 D85 0.01517 -0.02946 0.000001000.00000 170 D86 0.20821 -0.18204 0.000001000.00000 171 D87 0.03628 -0.13012 0.000001000.00000 172 D88 0.03211 -0.03186 0.000001000.00000 173 D89 0.01614 0.01256 0.000001000.00000 174 D90 0.20918 -0.14002 0.000001000.00000 175 D91 0.03725 -0.08810 0.000001000.00000 176 D92 -0.01572 -0.00648 0.000001000.00000 177 D93 -0.02790 0.08791 0.000001000.00000 178 D94 -0.14999 0.05486 0.000001000.00000 179 D95 0.03438 0.01100 0.000001000.00000 180 D96 0.04905 0.00839 0.000001000.00000 181 D97 0.04080 0.03391 0.000001000.00000 182 D98 0.02154 0.05001 0.000001000.00000 183 D99 0.03621 0.04740 0.000001000.00000 184 D100 0.02797 0.07292 0.000001000.00000 185 D101 0.03142 0.02207 0.000001000.00000 186 D102 0.04608 0.01946 0.000001000.00000 187 D103 0.03784 0.04498 0.000001000.00000 188 D104 -0.04043 0.03408 0.000001000.00000 189 D105 -0.01896 0.00192 0.000001000.00000 190 D106 -0.03138 0.04157 0.000001000.00000 RFO step: Lambda0=4.645510546D-06 Lambda=-2.49340629D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05583752 RMS(Int)= 0.00221272 Iteration 2 RMS(Cart)= 0.00253805 RMS(Int)= 0.00092250 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00092249 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58966 -0.00023 0.00000 0.00317 0.00353 2.59319 R2 4.22110 0.00021 0.00000 -0.04877 -0.04942 4.17168 R3 2.86854 -0.00014 0.00000 -0.00788 -0.00815 2.86039 R4 2.02958 0.00003 0.00000 0.00054 0.00054 2.03013 R5 2.63890 0.00045 0.00000 0.00198 0.00256 2.64147 R6 2.02615 0.00000 0.00000 -0.00039 -0.00039 2.02576 R7 2.58947 -0.00012 0.00000 0.00402 0.00424 2.59372 R8 2.02614 0.00000 0.00000 0.00011 0.00011 2.02625 R9 4.22408 0.00008 0.00000 -0.03652 -0.03674 4.18734 R10 2.86818 -0.00016 0.00000 -0.00517 -0.00405 2.86413 R11 2.02958 0.00003 0.00000 0.00112 0.00112 2.03070 R12 4.65621 0.00006 0.00000 -0.05157 -0.05195 4.60426 R13 2.79830 -0.00001 0.00000 -0.00187 -0.00184 2.79646 R14 2.58812 0.00010 0.00000 0.01074 0.00913 2.59725 R15 2.01265 0.00000 0.00000 0.00115 0.00146 2.01410 R16 2.63491 -0.00001 0.00000 -0.00059 -0.00002 2.63488 R17 2.25200 -0.00001 0.00000 -0.00093 -0.00093 2.25107 R18 2.63388 0.00013 0.00000 0.00302 0.00345 2.63733 R19 2.79868 -0.00010 0.00000 -0.00229 -0.00270 2.79598 R20 2.25200 0.00005 0.00000 0.00071 0.00071 2.25272 R21 2.01274 -0.00001 0.00000 -0.00084 -0.00084 2.01191 R22 5.24024 -0.00014 0.00000 0.06692 0.06606 5.30630 R23 2.94739 0.00031 0.00000 0.01546 0.01574 2.96312 R24 2.04419 -0.00001 0.00000 0.00002 0.00280 2.04699 R25 2.05036 -0.00003 0.00000 -0.00064 -0.00064 2.04972 R26 2.04406 0.00001 0.00000 0.00009 0.00009 2.04415 R27 2.05045 -0.00004 0.00000 -0.00192 -0.00192 2.04853 A1 1.70835 -0.00004 0.00000 0.01123 0.01118 1.71953 A2 2.09662 0.00000 0.00000 -0.01604 -0.01571 2.08091 A3 2.07969 0.00004 0.00000 0.00557 0.00565 2.08534 A4 1.64062 -0.00008 0.00000 0.00286 0.00161 1.64223 A5 1.71687 0.00004 0.00000 -0.00447 -0.00360 1.71327 A6 2.03534 -0.00001 0.00000 0.00639 0.00613 2.04146 A7 2.07489 0.00000 0.00000 -0.00165 -0.00235 2.07254 A8 2.09523 -0.00003 0.00000 -0.00016 0.00024 2.09547 A9 2.08544 0.00002 0.00000 0.00273 0.00300 2.08844 A10 2.07514 0.00002 0.00000 0.00483 0.00399 2.07913 A11 2.08535 0.00003 0.00000 0.00454 0.00501 2.09035 A12 2.09498 -0.00005 0.00000 -0.00854 -0.00819 2.08679 A13 1.70706 -0.00001 0.00000 -0.00349 -0.00297 1.70410 A14 2.09791 -0.00003 0.00000 0.00857 0.00825 2.10615 A15 2.07978 0.00004 0.00000 0.00017 0.00027 2.08005 A16 2.15187 -0.00001 0.00000 -0.00032 -0.00030 2.15157 A17 1.63788 -0.00001 0.00000 -0.01342 -0.01464 1.62324 A18 1.71930 -0.00005 0.00000 0.00239 0.00271 1.72201 A19 2.03461 0.00002 0.00000 -0.00294 -0.00268 2.03193 A20 1.44207 -0.00002 0.00000 0.00257 0.00192 1.44398 A21 1.45012 -0.00003 0.00000 -0.01822 -0.01796 1.43216 A22 1.64727 -0.00006 0.00000 0.04070 0.04278 1.69006 A23 1.87877 -0.00002 0.00000 -0.01967 -0.02187 1.85690 A24 1.55825 -0.00001 0.00000 -0.01047 -0.01065 1.54760 A25 1.88800 0.00004 0.00000 0.00033 -0.00013 1.88786 A26 2.10138 0.00003 0.00000 0.00586 0.00576 2.10713 A27 2.21724 -0.00003 0.00000 -0.00813 -0.00756 2.20968 A28 1.85231 -0.00011 0.00000 -0.00050 -0.00108 1.85123 A29 2.29288 -0.00006 0.00000 -0.00239 -0.00211 2.29077 A30 2.13795 0.00017 0.00000 0.00283 0.00310 2.14105 A31 1.93114 0.00015 0.00000 0.00931 0.00903 1.94017 A32 1.85252 -0.00012 0.00000 -0.00228 -0.00368 1.84884 A33 2.13870 0.00009 0.00000 -0.00049 0.00004 2.13874 A34 2.29194 0.00004 0.00000 0.00261 0.00319 2.29513 A35 1.87703 0.00006 0.00000 0.02647 0.02613 1.90317 A36 1.64861 -0.00014 0.00000 -0.04934 -0.04816 1.60045 A37 1.55871 -0.00004 0.00000 0.01858 0.01806 1.57677 A38 1.88764 0.00006 0.00000 0.00212 0.00337 1.89101 A39 2.21688 -0.00004 0.00000 -0.01691 -0.01699 2.19989 A40 1.74671 0.00006 0.00000 0.08484 0.08414 1.83085 A41 2.10216 0.00002 0.00000 0.01495 0.01388 2.11604 A42 2.44566 -0.00016 0.00000 -0.08575 -0.08577 2.35988 A43 0.94463 -0.00005 0.00000 -0.03474 -0.03126 0.91337 A44 1.96319 0.00004 0.00000 0.00035 -0.00255 1.96064 A45 1.93245 0.00000 0.00000 -0.00818 -0.00822 1.92424 A46 1.86464 -0.00010 0.00000 -0.01168 -0.01066 1.85398 A47 1.93785 0.00000 0.00000 0.00639 0.00845 1.94630 A48 1.89804 0.00006 0.00000 0.00974 0.01024 1.90828 A49 1.86306 0.00000 0.00000 0.00322 0.00250 1.86556 A50 1.96317 0.00002 0.00000 0.00018 -0.00176 1.96141 A51 1.93186 -0.00009 0.00000 -0.01812 -0.01761 1.91425 A52 1.86493 -0.00005 0.00000 -0.00103 -0.00037 1.86456 A53 1.93818 0.00006 0.00000 0.00863 0.00898 1.94716 A54 1.89803 0.00004 0.00000 0.01189 0.01263 1.91066 A55 1.86307 0.00001 0.00000 -0.00136 -0.00182 1.86125 A56 1.13639 0.00001 0.00000 0.00495 0.00498 1.14137 A57 1.38760 0.00002 0.00000 -0.05049 -0.05183 1.33577 D1 -1.13356 0.00005 0.00000 0.01173 0.01288 -1.12068 D2 1.75648 0.00005 0.00000 0.01627 0.01732 1.77380 D3 0.59972 -0.00006 0.00000 0.01819 0.01771 0.61744 D4 -2.79342 -0.00006 0.00000 0.02273 0.02215 -2.77127 D5 -2.95239 0.00002 0.00000 0.00856 0.00860 -2.94379 D6 -0.06235 0.00002 0.00000 0.01310 0.01303 -0.04931 D7 0.98107 0.00000 0.00000 -0.07717 -0.07750 0.90357 D8 -0.94988 -0.00003 0.00000 -0.06667 -0.06786 -1.01774 D9 -3.05278 -0.00005 0.00000 -0.08165 -0.08149 -3.13426 D10 -1.13381 0.00002 0.00000 -0.06319 -0.06362 -1.19743 D11 -3.06476 -0.00001 0.00000 -0.05270 -0.05399 -3.11874 D12 1.11553 -0.00003 0.00000 -0.06768 -0.06761 1.04792 D13 3.09581 0.00004 0.00000 -0.06961 -0.06965 3.02616 D14 1.16486 0.00001 0.00000 -0.05912 -0.06001 1.10485 D15 -0.93803 0.00000 0.00000 -0.07410 -0.07364 -1.01167 D16 -0.56759 0.00006 0.00000 -0.09443 -0.09383 -0.66142 D17 -2.74710 0.00004 0.00000 -0.09683 -0.09675 -2.84385 D18 1.51379 0.00010 0.00000 -0.08979 -0.08958 1.42421 D19 1.20407 -0.00003 0.00000 -0.08258 -0.08284 1.12124 D20 -0.97543 -0.00005 0.00000 -0.08497 -0.08576 -1.06119 D21 -2.99773 0.00001 0.00000 -0.07793 -0.07859 -3.07632 D22 2.97445 -0.00003 0.00000 -0.08503 -0.08500 2.88945 D23 0.79494 -0.00005 0.00000 -0.08742 -0.08792 0.70702 D24 -1.22736 0.00001 0.00000 -0.08038 -0.08075 -1.30811 D25 0.00089 0.00000 0.00000 0.02244 0.02263 0.02352 D26 2.89189 0.00000 0.00000 0.02491 0.02506 2.91695 D27 -2.89059 0.00001 0.00000 0.01836 0.01862 -2.87197 D28 0.00041 0.00001 0.00000 0.02082 0.02104 0.02145 D29 1.13110 0.00002 0.00000 -0.00322 -0.00371 1.12739 D30 -0.59846 0.00005 0.00000 0.01275 0.01355 -0.58490 D31 2.95204 -0.00003 0.00000 -0.00248 -0.00225 2.94979 D32 1.17832 -0.00001 0.00000 0.02292 0.02260 1.20092 D33 -1.75848 0.00001 0.00000 -0.00763 -0.00806 -1.76655 D34 2.79514 0.00004 0.00000 0.00835 0.00920 2.80434 D35 0.06245 -0.00004 0.00000 -0.00689 -0.00660 0.05585 D36 -1.71127 -0.00002 0.00000 0.01851 0.01825 -1.69302 D37 0.94816 0.00003 0.00000 -0.05594 -0.05578 0.89238 D38 -0.98303 0.00002 0.00000 -0.06733 -0.06640 -1.04943 D39 3.05018 0.00006 0.00000 -0.04967 -0.04949 3.00069 D40 3.06358 -0.00001 0.00000 -0.05044 -0.05067 3.01291 D41 1.13240 -0.00002 0.00000 -0.06183 -0.06130 1.07110 D42 -1.11757 0.00002 0.00000 -0.04418 -0.04439 -1.16196 D43 -1.16697 0.00000 0.00000 -0.05581 -0.05596 -1.22293 D44 -3.09815 -0.00001 0.00000 -0.06721 -0.06659 3.11844 D45 0.93506 0.00003 0.00000 -0.04955 -0.04968 0.88538 D46 0.55983 -0.00004 0.00000 -0.09025 -0.09016 0.46967 D47 2.73930 0.00000 0.00000 -0.09267 -0.09306 2.64624 D48 -1.52172 -0.00007 0.00000 -0.10429 -0.10442 -1.62613 D49 -1.20890 -0.00001 0.00000 -0.07961 -0.07919 -1.28809 D50 0.97057 0.00002 0.00000 -0.08202 -0.08209 0.88848 D51 2.99274 -0.00004 0.00000 -0.09364 -0.09345 2.89930 D52 -2.98046 0.00005 0.00000 -0.07478 -0.07419 -3.05465 D53 -0.80099 0.00008 0.00000 -0.07720 -0.07709 -0.87808 D54 1.22118 0.00001 0.00000 -0.08882 -0.08845 1.13273 D55 -1.61151 0.00000 0.00000 -0.09353 -0.09305 -1.70455 D56 0.56796 0.00003 0.00000 -0.09595 -0.09594 0.47202 D57 2.59013 -0.00003 0.00000 -0.10757 -0.10730 2.48283 D58 -0.10840 0.00007 0.00000 -0.05901 -0.05886 -0.16727 D59 2.01138 0.00002 0.00000 -0.04684 -0.04752 1.96386 D60 -2.21161 0.00004 0.00000 -0.04654 -0.04684 -2.25845 D61 -1.83443 0.00002 0.00000 -0.02519 -0.02454 -1.85897 D62 1.29682 0.00001 0.00000 -0.03294 -0.03185 1.26497 D63 0.08874 -0.00002 0.00000 -0.03082 -0.03163 0.05711 D64 -3.06319 -0.00003 0.00000 -0.03857 -0.03895 -3.10213 D65 2.84758 0.00006 0.00000 -0.03754 -0.03823 2.80935 D66 -0.30435 0.00005 0.00000 -0.04529 -0.04554 -0.34989 D67 0.00132 0.00001 0.00000 0.08190 0.08221 0.08354 D68 1.76274 -0.00010 0.00000 0.03789 0.03965 1.80238 D69 -1.79389 0.00002 0.00000 0.04288 0.04463 -1.74926 D70 -1.75942 0.00007 0.00000 0.04392 0.04311 -1.71631 D71 0.00199 -0.00003 0.00000 -0.00010 0.00054 0.00254 D72 2.72855 0.00009 0.00000 0.00489 0.00553 2.73408 D73 -2.64173 0.00008 0.00000 0.03488 0.03431 -2.60742 D74 1.79756 -0.00004 0.00000 0.04706 0.04629 1.84386 D75 -2.72420 -0.00014 0.00000 0.00304 0.00372 -2.72048 D76 0.00235 -0.00002 0.00000 0.00804 0.00871 0.01106 D77 0.91526 -0.00002 0.00000 0.03802 0.03749 0.95275 D78 1.65211 -0.00007 0.00000 0.04126 0.04366 1.69578 D79 -1.95014 0.00004 0.00000 0.03607 0.03836 -1.91178 D80 -0.15075 0.00006 0.00000 0.05110 0.05197 -0.09877 D81 3.00004 0.00007 0.00000 0.05803 0.05854 3.05858 D82 0.15194 -0.00008 0.00000 -0.05129 -0.05179 0.10015 D83 -2.99701 -0.00009 0.00000 -0.07300 -0.07415 -3.07116 D84 1.82969 0.00011 0.00000 0.04135 0.04151 1.87120 D85 -0.09206 0.00008 0.00000 0.03118 0.03089 -0.06117 D86 -2.85093 -0.00001 0.00000 0.03529 0.03473 -2.81620 D87 2.22623 0.00007 0.00000 0.08876 0.08523 2.31146 D88 -1.30365 0.00011 0.00000 0.06575 0.06671 -1.23694 D89 3.05779 0.00009 0.00000 0.05558 0.05609 3.11388 D90 0.29892 -0.00001 0.00000 0.05968 0.05993 0.35884 D91 -0.90711 0.00007 0.00000 0.11316 0.11043 -0.79668 D92 1.22339 0.00002 0.00000 -0.07982 -0.08022 1.14317 D93 -1.13180 0.00002 0.00000 -0.11888 -0.11475 -1.24655 D94 -2.81244 -0.00006 0.00000 -0.15585 -0.15781 -2.97024 D95 0.00511 -0.00003 0.00000 0.12018 0.11999 0.12509 D96 -2.17089 0.00002 0.00000 0.13730 0.13765 -2.03324 D97 2.06725 -0.00006 0.00000 0.12675 0.12672 2.19397 D98 2.18165 -0.00001 0.00000 0.11457 0.11371 2.29536 D99 0.00565 0.00004 0.00000 0.13170 0.13137 0.13702 D100 -2.03940 -0.00003 0.00000 0.12114 0.12045 -1.91895 D101 -2.05669 0.00002 0.00000 0.12810 0.12813 -1.92857 D102 2.05049 0.00007 0.00000 0.14523 0.14579 2.19628 D103 0.00545 0.00000 0.00000 0.13468 0.13486 0.14031 D104 0.74316 0.00010 0.00000 0.03895 0.03768 0.78085 D105 -1.45063 0.00006 0.00000 0.03984 0.04089 -1.40974 D106 2.76645 -0.00002 0.00000 0.02266 0.02223 2.78868 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.234893 0.001800 NO RMS Displacement 0.056026 0.001200 NO Predicted change in Energy=-1.380323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.673578 1.567999 -0.136164 2 6 0 -2.606875 0.849021 1.030761 3 6 0 -2.724169 -0.542557 0.970653 4 6 0 -2.873903 -1.148160 -0.251918 5 6 0 -0.902064 -0.595052 -1.098025 6 6 0 -0.082778 -1.072703 0.037973 7 8 0 0.358441 0.070524 0.703166 8 6 0 -0.005631 1.227377 0.012593 9 6 0 -0.857102 0.778553 -1.111098 10 6 0 -3.599409 1.102216 -1.239355 11 6 0 -3.634894 -0.460146 -1.367568 12 1 0 -2.404887 2.608145 -0.132385 13 1 0 -2.245716 1.312683 1.927273 14 1 0 -2.471240 -1.135630 1.827393 15 1 0 -2.785870 -2.216890 -0.321462 16 1 0 -1.107068 -1.232147 -1.927511 17 8 0 0.187108 -2.173857 0.403503 18 8 0 0.329248 2.316138 0.364058 19 1 0 -1.031233 1.403033 -1.955607 20 1 0 -3.330514 1.571816 -2.177725 21 1 0 -4.588126 1.463676 -0.978040 22 1 0 -3.254138 -0.789234 -2.325088 23 1 0 -4.660956 -0.804533 -1.306493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372258 0.000000 3 C 2.383705 1.397805 0.000000 4 C 2.725995 2.388577 1.372536 0.000000 5 C 2.956726 3.086010 2.757218 2.215846 0.000000 6 C 3.703495 3.324111 2.850946 2.807153 1.479822 7 O 3.484257 3.083257 3.154347 3.584052 2.296988 8 C 2.693713 2.818916 3.382454 3.733648 2.314803 9 C 2.207557 2.766628 3.092727 2.918544 1.374403 10 C 1.513654 2.490514 2.890581 2.562340 3.190041 11 C 2.560051 2.919371 2.510675 1.515634 2.749403 12 H 1.074296 2.118544 3.353440 3.787360 3.667616 13 H 2.122739 1.071985 2.141485 3.346527 3.820639 14 H 3.347552 2.142862 1.072246 2.117978 3.363422 15 H 3.791085 3.355645 2.115835 1.074602 2.604253 16 H 3.674738 3.915617 3.389677 2.436467 1.065817 17 O 4.740912 4.163842 3.385016 3.294149 2.435879 18 O 3.134788 3.349290 4.226517 4.758252 3.482648 19 H 2.456601 3.421692 3.900558 3.578628 2.178182 20 H 2.144656 3.367561 3.840639 3.363851 3.429057 21 H 2.094071 2.887636 3.361058 3.207414 4.223720 22 H 3.268790 3.790060 3.347182 2.138092 2.660008 23 H 3.308815 3.523670 3.000861 2.103275 3.770492 6 7 8 9 10 6 C 0.000000 7 O 1.394319 0.000000 8 C 2.301514 1.395617 0.000000 9 C 2.312379 2.295737 1.479570 0.000000 10 C 4.327648 4.527953 3.807661 2.764318 0.000000 11 C 3.868889 4.529490 4.233690 3.052259 1.568016 12 H 4.355440 3.843650 2.771997 2.588614 2.218127 13 H 3.733340 3.134171 2.948093 3.383082 3.450263 14 H 2.985086 3.275025 3.867367 3.860605 3.960513 15 H 2.957205 4.021047 4.438952 3.649157 3.538479 16 H 2.222098 3.281026 3.320607 2.184475 3.483472 17 O 1.191214 2.270771 3.429045 3.478666 5.269663 18 O 3.429335 2.271261 1.192087 2.438786 4.413489 19 H 3.317107 3.282659 2.226326 1.064656 2.683102 20 H 4.738205 4.915465 3.996370 2.807975 1.083220 21 H 5.269124 5.407019 4.694300 3.795739 1.084666 22 H 3.965090 4.791684 4.481548 3.110870 2.208079 23 H 4.779040 5.477116 5.247923 4.124760 2.183365 11 12 13 14 15 11 C 0.000000 12 H 3.528882 0.000000 13 H 3.991080 2.438391 0.000000 14 H 3.466720 4.226226 2.460707 0.000000 15 H 2.213894 4.843744 4.219770 2.426045 0.000000 16 H 2.701746 4.433357 4.757315 3.996197 2.523388 17 O 4.547659 5.465634 4.516245 3.189387 3.060396 18 O 5.140107 2.794139 3.175059 4.679614 5.542764 19 H 3.255193 2.581348 4.069385 4.778025 4.342007 20 H 2.208590 2.472686 4.253815 4.910151 4.254014 21 H 2.182080 2.606046 3.735041 4.371276 4.150396 22 H 1.081720 4.131750 4.849490 4.239813 2.504394 23 H 1.084037 4.256143 4.557767 3.837411 2.545778 16 17 18 19 20 16 H 0.000000 17 O 2.827602 0.000000 18 O 4.461459 4.492417 0.000000 19 H 2.636422 4.454649 2.839985 0.000000 20 H 3.587273 5.750344 4.517580 2.316143 0.000000 21 H 4.504079 6.159803 5.168025 3.689283 1.741415 22 H 2.228037 4.604841 5.451192 3.143861 2.366877 23 H 3.632993 5.320043 6.118126 4.297626 2.859398 21 22 23 21 H 0.000000 22 H 2.944430 0.000000 23 H 2.293024 1.736924 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 1.231009 -1.324563 0.355972 2 6 0 0.789569 -0.627398 1.452414 3 6 0 0.812379 0.769711 1.414657 4 6 0 1.247682 1.400204 0.275866 5 6 0 -0.365117 0.709892 -1.077767 6 6 0 -1.500546 1.109791 -0.217096 7 8 0 -2.019936 -0.071840 0.310262 8 6 0 -1.391937 -1.189021 -0.242253 9 6 0 -0.299769 -0.662898 -1.090481 10 6 0 2.387450 -0.776153 -0.452136 11 6 0 2.337691 0.785890 -0.579497 12 1 0 1.051927 -2.382047 0.294570 13 1 0 0.231059 -1.128305 2.218123 14 1 0 0.287920 1.331118 2.162639 15 1 0 1.101036 2.459975 0.175124 16 1 0 0.012034 1.371044 -1.823823 17 8 0 -1.944184 2.182652 0.049633 18 8 0 -1.726859 -2.304353 0.012568 19 1 0 0.148218 -1.261745 -1.848229 20 1 0 2.425167 -1.252977 -1.424031 21 1 0 3.289934 -1.064884 0.075744 22 1 0 2.212604 1.097155 -1.607887 23 1 0 3.277465 1.206260 -0.240016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2338734 0.9070040 0.6775807 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.2803191986 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.005403 0.002013 -0.014180 Ang= 1.75 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.609509789 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001589083 -0.002516989 -0.001284635 2 6 -0.000499082 -0.004228041 0.001429341 3 6 -0.000859602 0.003456142 0.002224605 4 6 0.004275050 0.001508589 -0.000457831 5 6 -0.003144526 0.001905828 -0.000087583 6 6 -0.000393104 0.001951855 -0.000674027 7 8 -0.000824206 0.000076129 0.001991453 8 6 0.001337945 -0.002299886 -0.000514189 9 6 0.000174781 -0.000377919 0.000190010 10 6 -0.001042726 -0.002285452 -0.001830503 11 6 -0.000434796 0.002156563 -0.000605192 12 1 -0.000227038 -0.000528356 0.000492989 13 1 0.000054627 -0.000449365 0.000282519 14 1 0.000296585 0.000671318 0.000382118 15 1 -0.000276327 0.000377352 0.000272832 16 1 0.001060969 0.000034635 0.000584062 17 8 0.001281457 -0.000360694 0.000346438 18 8 0.001766170 -0.000327196 -0.000797668 19 1 0.000888679 0.001319775 0.000256631 20 1 -0.000932216 -0.002164409 0.000036137 21 1 -0.001270667 -0.001547293 -0.000993628 22 1 -0.001430547 0.001666987 -0.001108315 23 1 -0.001390507 0.001960427 -0.000135565 ------------------------------------------------------------------- Cartesian Forces: Max 0.004275050 RMS 0.001465290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006142743 RMS 0.000917943 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 26 28 29 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 --- -0.02302 0.00104 0.00321 0.01015 0.01501 Eigenvalues --- 0.01830 0.02047 0.02197 0.02270 0.02472 Eigenvalues --- 0.02560 0.03491 0.03756 0.03786 0.04132 Eigenvalues --- 0.04361 0.04594 0.04721 0.04999 0.05376 Eigenvalues --- 0.05793 0.05912 0.06495 0.06552 0.07079 Eigenvalues --- 0.07532 0.08450 0.08531 0.08924 0.09770 Eigenvalues --- 0.10534 0.11435 0.11835 0.13488 0.15256 Eigenvalues --- 0.15659 0.17496 0.21100 0.24236 0.24991 Eigenvalues --- 0.25660 0.28141 0.29868 0.30793 0.32106 Eigenvalues --- 0.33264 0.35304 0.35403 0.35554 0.35716 Eigenvalues --- 0.36423 0.36427 0.36724 0.36986 0.36989 Eigenvalues --- 0.37349 0.37564 0.38090 0.42257 0.42741 Eigenvalues --- 0.45349 1.11265 1.115031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D72 D66 D75 1 0.39799 0.36924 0.20508 0.19393 -0.18149 D4 D78 D86 D65 R12 1 -0.17411 -0.17233 -0.17157 0.16923 0.16819 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07180 -0.06494 -0.00145 -0.02302 2 R2 -0.31591 0.36924 0.00068 0.00104 3 R3 0.02048 -0.00836 0.00067 0.00321 4 R4 0.00276 -0.00018 -0.00204 0.01015 5 R5 -0.05093 0.07380 -0.00059 0.01501 6 R6 -0.00057 0.00155 0.00020 0.01830 7 R7 0.06967 -0.06039 -0.00136 0.02047 8 R8 -0.00068 -0.00005 -0.00011 0.02197 9 R9 -0.32548 0.39799 -0.00011 0.02270 10 R10 0.02743 -0.01458 0.00000 0.02472 11 R11 0.00262 0.00017 0.00034 0.02560 12 R12 -0.03015 0.16819 -0.00053 0.03491 13 R13 0.01534 -0.00819 0.00020 0.03756 14 R14 0.08360 -0.03418 -0.00026 0.03786 15 R15 0.01275 -0.00549 0.00084 0.04132 16 R16 -0.00464 -0.00364 0.00049 0.04361 17 R17 -0.00047 0.00588 0.00177 0.04594 18 R18 -0.00396 -0.00597 0.00049 0.04721 19 R19 0.01700 0.01094 0.00120 0.04999 20 R20 -0.00080 0.00402 0.00033 0.05376 21 R21 0.00835 -0.00245 0.00000 0.05793 22 R22 0.08293 0.10003 0.00109 0.05912 23 R23 0.00149 -0.01245 0.00018 0.06495 24 R24 0.01397 -0.00565 0.00049 0.06552 25 R25 -0.00139 0.00179 0.00074 0.07079 26 R26 0.00099 0.00302 0.00046 0.07532 27 R27 -0.00159 -0.00017 0.00033 0.08450 28 A1 0.04083 -0.02945 -0.00295 0.08531 29 A2 -0.03930 0.03494 0.00103 0.08924 30 A3 -0.02087 -0.00028 0.00024 0.09770 31 A4 0.07744 -0.03896 0.00363 0.10534 32 A5 0.04015 -0.06465 -0.00084 0.11435 33 A6 -0.00458 0.02019 -0.00030 0.11835 34 A7 -0.01490 0.01334 -0.00069 0.13488 35 A8 0.00479 -0.01027 0.00063 0.15256 36 A9 0.02174 -0.01658 0.00127 0.15659 37 A10 -0.01845 0.00289 -0.00051 0.17496 38 A11 0.02278 -0.01609 -0.00242 0.21100 39 A12 0.00677 -0.00003 0.00042 0.24236 40 A13 0.05093 -0.04309 0.00018 0.24991 41 A14 -0.04185 0.03528 0.00299 0.25660 42 A15 -0.01386 0.00259 -0.00138 0.28141 43 A16 0.06095 -0.06549 0.00559 0.29868 44 A17 0.06640 -0.04329 -0.00012 0.30793 45 A18 0.03942 -0.03313 0.00030 0.32106 46 A19 -0.00436 0.00816 -0.00241 0.33264 47 A20 0.05349 -0.02640 -0.00082 0.35304 48 A21 0.04039 -0.02447 0.00066 0.35403 49 A22 0.01949 -0.09567 0.00001 0.35554 50 A23 0.00867 -0.00111 0.00039 0.35716 51 A24 0.14048 -0.10235 -0.00027 0.36423 52 A25 -0.01336 0.03131 -0.00045 0.36427 53 A26 0.00001 0.00188 -0.00214 0.36724 54 A27 -0.06123 0.05011 0.00003 0.36986 55 A28 0.01223 -0.03023 -0.00009 0.36989 56 A29 -0.01020 -0.00046 -0.00083 0.37349 57 A30 -0.00193 0.03106 0.00151 0.37564 58 A31 0.00888 0.02504 -0.00118 0.38090 59 A32 0.01480 -0.01554 0.00299 0.42257 60 A33 -0.00235 0.02922 0.00205 0.42741 61 A34 -0.01233 -0.01570 -0.00610 0.45349 62 A35 0.00596 -0.03683 -0.00052 1.11265 63 A36 0.03986 -0.04183 0.00046 1.11503 64 A37 0.13522 -0.07257 0.000001000.00000 65 A38 -0.01964 -0.00776 0.000001000.00000 66 A39 -0.07830 0.03074 0.000001000.00000 67 A40 -0.01263 -0.02418 0.000001000.00000 68 A41 0.02244 0.04294 0.000001000.00000 69 A42 0.05221 -0.04175 0.000001000.00000 70 A43 0.10680 -0.04408 0.000001000.00000 71 A44 -0.02439 0.01861 0.000001000.00000 72 A45 -0.00177 0.02601 0.000001000.00000 73 A46 0.01383 -0.00643 0.000001000.00000 74 A47 0.01162 -0.01545 0.000001000.00000 75 A48 0.00350 -0.02035 0.000001000.00000 76 A49 -0.00153 -0.00371 0.000001000.00000 77 A50 -0.00556 0.00926 0.000001000.00000 78 A51 -0.00406 0.00022 0.000001000.00000 79 A52 0.00694 0.01377 0.000001000.00000 80 A53 -0.00266 -0.01899 0.000001000.00000 81 A54 0.00049 0.00723 0.000001000.00000 82 A55 0.00593 -0.01105 0.000001000.00000 83 A56 -0.14832 0.12260 0.000001000.00000 84 A57 -0.07648 0.06126 0.000001000.00000 85 D1 0.02627 -0.05589 0.000001000.00000 86 D2 0.08210 -0.11959 0.000001000.00000 87 D3 0.13155 -0.11041 0.000001000.00000 88 D4 0.18738 -0.17411 0.000001000.00000 89 D5 -0.04054 0.03930 0.000001000.00000 90 D6 0.01528 -0.02440 0.000001000.00000 91 D7 0.00803 0.01455 0.000001000.00000 92 D8 0.01301 0.04449 0.000001000.00000 93 D9 -0.01563 0.00535 0.000001000.00000 94 D10 0.02466 -0.00785 0.000001000.00000 95 D11 0.02964 0.02210 0.000001000.00000 96 D12 0.00100 -0.01705 0.000001000.00000 97 D13 0.00749 -0.01051 0.000001000.00000 98 D14 0.01247 0.01943 0.000001000.00000 99 D15 -0.01617 -0.01971 0.000001000.00000 100 D16 -0.13085 0.11027 0.000001000.00000 101 D17 -0.12670 0.09696 0.000001000.00000 102 D18 -0.13159 0.09188 0.000001000.00000 103 D19 -0.04550 0.05990 0.000001000.00000 104 D20 -0.04135 0.04659 0.000001000.00000 105 D21 -0.04625 0.04151 0.000001000.00000 106 D22 0.04058 -0.03076 0.000001000.00000 107 D23 0.04473 -0.04407 0.000001000.00000 108 D24 0.03984 -0.04915 0.000001000.00000 109 D25 0.00927 -0.00141 0.000001000.00000 110 D26 0.06047 -0.06129 0.000001000.00000 111 D27 -0.04390 0.06114 0.000001000.00000 112 D28 0.00730 0.00126 0.000001000.00000 113 D29 -0.03832 0.03297 0.000001000.00000 114 D30 -0.13917 0.10307 0.000001000.00000 115 D31 0.03539 -0.03172 0.000001000.00000 116 D32 -0.05144 0.04491 0.000001000.00000 117 D33 -0.09173 0.09504 0.000001000.00000 118 D34 -0.19258 0.16514 0.000001000.00000 119 D35 -0.01802 0.03036 0.000001000.00000 120 D36 -0.10485 0.10699 0.000001000.00000 121 D37 0.01470 -0.01979 0.000001000.00000 122 D38 0.01983 -0.01838 0.000001000.00000 123 D39 0.03323 -0.03501 0.000001000.00000 124 D40 -0.00805 0.00178 0.000001000.00000 125 D41 -0.00292 0.00319 0.000001000.00000 126 D42 0.01048 -0.01344 0.000001000.00000 127 D43 0.00611 -0.00306 0.000001000.00000 128 D44 0.01125 -0.00165 0.000001000.00000 129 D45 0.02464 -0.01828 0.000001000.00000 130 D46 0.12268 -0.08553 0.000001000.00000 131 D47 0.11218 -0.10337 0.000001000.00000 132 D48 0.12083 -0.10884 0.000001000.00000 133 D49 0.02905 -0.01420 0.000001000.00000 134 D50 0.01856 -0.03204 0.000001000.00000 135 D51 0.02721 -0.03751 0.000001000.00000 136 D52 -0.04904 0.04428 0.000001000.00000 137 D53 -0.05953 0.02643 0.000001000.00000 138 D54 -0.05088 0.02097 0.000001000.00000 139 D55 0.02694 0.00015 0.000001000.00000 140 D56 0.01644 -0.01770 0.000001000.00000 141 D57 0.02509 -0.02316 0.000001000.00000 142 D58 0.03396 -0.03539 0.000001000.00000 143 D59 0.03580 -0.02765 0.000001000.00000 144 D60 0.01036 -0.00789 0.000001000.00000 145 D61 -0.03495 -0.00794 0.000001000.00000 146 D62 -0.02860 0.01676 0.000001000.00000 147 D63 -0.02122 -0.03893 0.000001000.00000 148 D64 -0.01487 -0.01423 0.000001000.00000 149 D65 -0.21136 0.16923 0.000001000.00000 150 D66 -0.20501 0.19393 0.000001000.00000 151 D67 -0.01225 -0.00299 0.000001000.00000 152 D68 0.02712 -0.06744 0.000001000.00000 153 D69 -0.15720 0.10948 0.000001000.00000 154 D70 -0.03251 0.09261 0.000001000.00000 155 D71 0.00687 0.02815 0.000001000.00000 156 D72 -0.17746 0.20508 0.000001000.00000 157 D73 -0.03687 0.12661 0.000001000.00000 158 D74 0.15341 -0.11703 0.000001000.00000 159 D75 0.19279 -0.18149 0.000001000.00000 160 D76 0.00846 -0.00456 0.000001000.00000 161 D77 0.14905 -0.08303 0.000001000.00000 162 D78 0.10645 -0.17233 0.000001000.00000 163 D79 -0.10594 0.06926 0.000001000.00000 164 D80 0.02719 0.03389 0.000001000.00000 165 D81 0.02164 0.01215 0.000001000.00000 166 D82 -0.02288 -0.01638 0.000001000.00000 167 D83 -0.01910 -0.07929 0.000001000.00000 168 D84 0.02774 -0.06314 0.000001000.00000 169 D85 0.00990 -0.00739 0.000001000.00000 170 D86 0.21123 -0.17157 0.000001000.00000 171 D87 0.02772 -0.13492 0.000001000.00000 172 D88 0.02317 0.00660 0.000001000.00000 173 D89 0.00533 0.06234 0.000001000.00000 174 D90 0.20667 -0.10183 0.000001000.00000 175 D91 0.02316 -0.06519 0.000001000.00000 176 D92 0.00215 0.00519 0.000001000.00000 177 D93 -0.01213 0.12482 0.000001000.00000 178 D94 -0.11043 0.07177 0.000001000.00000 179 D95 0.00695 -0.01365 0.000001000.00000 180 D96 0.01848 -0.00648 0.000001000.00000 181 D97 0.01246 0.01414 0.000001000.00000 182 D98 -0.00496 0.02297 0.000001000.00000 183 D99 0.00656 0.03013 0.000001000.00000 184 D100 0.00055 0.05076 0.000001000.00000 185 D101 0.00242 -0.00386 0.000001000.00000 186 D102 0.01394 0.00331 0.000001000.00000 187 D103 0.00793 0.02393 0.000001000.00000 188 D104 -0.05497 0.03146 0.000001000.00000 189 D105 -0.03043 -0.00088 0.000001000.00000 190 D106 -0.04038 0.03504 0.000001000.00000 RFO step: Lambda0=9.120881137D-05 Lambda=-1.51188062D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02657546 RMS(Int)= 0.00047993 Iteration 2 RMS(Cart)= 0.00052339 RMS(Int)= 0.00020267 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00020267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59319 0.00140 0.00000 -0.00379 -0.00373 2.58946 R2 4.17168 0.00018 0.00000 0.06636 0.06632 4.23800 R3 2.86039 0.00196 0.00000 0.00708 0.00689 2.86728 R4 2.03013 -0.00057 0.00000 -0.00109 -0.00109 2.02903 R5 2.64147 -0.00542 0.00000 -0.00451 -0.00441 2.63706 R6 2.02576 0.00006 0.00000 0.00031 0.00031 2.02607 R7 2.59372 0.00132 0.00000 -0.00139 -0.00135 2.59237 R8 2.02625 0.00000 0.00000 -0.00003 -0.00003 2.02622 R9 4.18734 -0.00012 0.00000 0.00163 0.00174 4.18908 R10 2.86413 0.00335 0.00000 0.00699 0.00717 2.87130 R11 2.03070 -0.00042 0.00000 -0.00101 -0.00101 2.02969 R12 4.60426 -0.00050 0.00000 -0.00138 -0.00159 4.60266 R13 2.79646 0.00079 0.00000 0.00422 0.00423 2.80069 R14 2.59725 -0.00230 0.00000 -0.00830 -0.00856 2.58868 R15 2.01410 -0.00052 0.00000 -0.00157 -0.00149 2.01262 R16 2.63488 -0.00088 0.00000 -0.00289 -0.00272 2.63216 R17 2.25107 0.00073 0.00000 0.00093 0.00093 2.25200 R18 2.63733 -0.00088 0.00000 -0.00114 -0.00103 2.63631 R19 2.79598 0.00093 0.00000 0.00054 0.00042 2.79641 R20 2.25272 -0.00004 0.00000 -0.00031 -0.00031 2.25241 R21 2.01191 0.00043 0.00000 0.00080 0.00080 2.01270 R22 5.30630 0.00140 0.00000 -0.00355 -0.00364 5.30267 R23 2.96312 -0.00614 0.00000 -0.01877 -0.01881 2.94431 R24 2.04699 -0.00106 0.00000 -0.00336 -0.00295 2.04404 R25 2.04972 0.00040 0.00000 0.00101 0.00101 2.05073 R26 2.04415 -0.00003 0.00000 0.00018 0.00018 2.04434 R27 2.04853 0.00069 0.00000 0.00183 0.00183 2.05036 A1 1.71953 0.00061 0.00000 -0.00776 -0.00780 1.71174 A2 2.08091 0.00037 0.00000 0.01115 0.01113 2.09204 A3 2.08534 -0.00055 0.00000 -0.00427 -0.00430 2.08104 A4 1.64223 0.00033 0.00000 -0.00378 -0.00396 1.63827 A5 1.71327 -0.00043 0.00000 -0.00033 -0.00016 1.71312 A6 2.04146 -0.00002 0.00000 -0.00187 -0.00189 2.03958 A7 2.07254 -0.00008 0.00000 0.00117 0.00100 2.07355 A8 2.09547 0.00055 0.00000 0.00182 0.00193 2.09740 A9 2.08844 -0.00045 0.00000 -0.00319 -0.00313 2.08531 A10 2.07913 -0.00051 0.00000 -0.00427 -0.00448 2.07465 A11 2.09035 -0.00054 0.00000 -0.00458 -0.00446 2.08590 A12 2.08679 0.00104 0.00000 0.00692 0.00697 2.09375 A13 1.70410 0.00048 0.00000 0.00318 0.00330 1.70739 A14 2.10615 0.00039 0.00000 -0.00334 -0.00348 2.10267 A15 2.08005 -0.00040 0.00000 -0.00204 -0.00203 2.07802 A16 2.15157 0.00038 0.00000 0.00345 0.00360 2.15517 A17 1.62324 0.00009 0.00000 0.01562 0.01538 1.63862 A18 1.72201 -0.00005 0.00000 -0.00264 -0.00258 1.71943 A19 2.03193 -0.00018 0.00000 -0.00078 -0.00077 2.03116 A20 1.44398 0.00005 0.00000 0.01147 0.01125 1.45523 A21 1.43216 -0.00001 0.00000 0.00076 0.00081 1.43296 A22 1.69006 0.00046 0.00000 -0.01852 -0.01813 1.67192 A23 1.85690 0.00025 0.00000 0.02018 0.01986 1.87676 A24 1.54760 -0.00010 0.00000 -0.00120 -0.00139 1.54621 A25 1.88786 -0.00024 0.00000 -0.00083 -0.00098 1.88688 A26 2.10713 -0.00009 0.00000 -0.00754 -0.00755 2.09958 A27 2.20968 0.00010 0.00000 0.00721 0.00734 2.21702 A28 1.85123 0.00098 0.00000 0.00178 0.00158 1.85281 A29 2.29077 0.00042 0.00000 0.00013 0.00022 2.29099 A30 2.14105 -0.00139 0.00000 -0.00178 -0.00169 2.13935 A31 1.94017 -0.00139 0.00000 -0.00645 -0.00659 1.93358 A32 1.84884 0.00101 0.00000 0.00315 0.00272 1.85156 A33 2.13874 -0.00100 0.00000 -0.00156 -0.00139 2.13736 A34 2.29513 -0.00001 0.00000 -0.00120 -0.00103 2.29410 A35 1.90317 -0.00104 0.00000 -0.02538 -0.02526 1.87790 A36 1.60045 0.00164 0.00000 0.02739 0.02749 1.62793 A37 1.57677 0.00026 0.00000 -0.01082 -0.01076 1.56601 A38 1.89101 -0.00042 0.00000 -0.00148 -0.00123 1.88979 A39 2.19989 0.00047 0.00000 0.01418 0.01397 2.21385 A40 1.83085 -0.00097 0.00000 -0.04166 -0.04158 1.78928 A41 2.11604 -0.00040 0.00000 -0.00853 -0.00863 2.10741 A42 2.35988 0.00171 0.00000 0.03901 0.03892 2.39880 A43 0.91337 0.00058 0.00000 0.01041 0.01130 0.92467 A44 1.96064 0.00004 0.00000 0.00260 0.00186 1.96251 A45 1.92424 0.00020 0.00000 0.00973 0.00970 1.93394 A46 1.85398 0.00101 0.00000 0.00959 0.00993 1.86391 A47 1.94630 -0.00034 0.00000 -0.00812 -0.00761 1.93869 A48 1.90828 -0.00115 0.00000 -0.01168 -0.01165 1.89664 A49 1.86556 0.00030 0.00000 -0.00178 -0.00209 1.86347 A50 1.96141 -0.00054 0.00000 0.00112 0.00062 1.96203 A51 1.91425 0.00144 0.00000 0.01640 0.01658 1.93084 A52 1.86456 0.00145 0.00000 0.00553 0.00563 1.87019 A53 1.94716 -0.00093 0.00000 -0.01039 -0.01034 1.93682 A54 1.91066 -0.00113 0.00000 -0.01295 -0.01275 1.89791 A55 1.86125 -0.00018 0.00000 0.00075 0.00047 1.86172 A56 1.14137 0.00017 0.00000 0.00144 0.00159 1.14297 A57 1.33577 0.00048 0.00000 0.02723 0.02706 1.36283 D1 -1.12068 -0.00050 0.00000 -0.00778 -0.00751 -1.12819 D2 1.77380 -0.00049 0.00000 -0.00912 -0.00886 1.76494 D3 0.61744 0.00034 0.00000 -0.01405 -0.01414 0.60329 D4 -2.77127 0.00035 0.00000 -0.01539 -0.01549 -2.78676 D5 -2.94379 -0.00020 0.00000 -0.00128 -0.00125 -2.94504 D6 -0.04931 -0.00019 0.00000 -0.00262 -0.00260 -0.05192 D7 0.90357 0.00031 0.00000 0.03006 0.02983 0.93340 D8 -1.01774 0.00030 0.00000 0.02529 0.02525 -0.99249 D9 -3.13426 0.00064 0.00000 0.03356 0.03370 -3.10056 D10 -1.19743 -0.00025 0.00000 0.02077 0.02056 -1.17687 D11 -3.11874 -0.00025 0.00000 0.01600 0.01598 -3.10276 D12 1.04792 0.00009 0.00000 0.02426 0.02443 1.07235 D13 3.02616 -0.00023 0.00000 0.02349 0.02331 3.04947 D14 1.10485 -0.00023 0.00000 0.01872 0.01872 1.12357 D15 -1.01167 0.00011 0.00000 0.02699 0.02717 -0.98450 D16 -0.66142 -0.00037 0.00000 0.04929 0.04948 -0.61194 D17 -2.84385 -0.00010 0.00000 0.05060 0.05066 -2.79319 D18 1.42421 -0.00111 0.00000 0.04260 0.04265 1.46685 D19 1.12124 0.00061 0.00000 0.04021 0.04016 1.16140 D20 -1.06119 0.00087 0.00000 0.04152 0.04134 -1.01985 D21 -3.07632 -0.00013 0.00000 0.03352 0.03333 -3.04299 D22 2.88945 0.00029 0.00000 0.03750 0.03755 2.92700 D23 0.70702 0.00056 0.00000 0.03881 0.03874 0.74576 D24 -1.30811 -0.00045 0.00000 0.03081 0.03072 -1.27739 D25 0.02352 -0.00001 0.00000 -0.00442 -0.00435 0.01917 D26 2.91695 0.00007 0.00000 -0.01217 -0.01205 2.90490 D27 -2.87197 -0.00016 0.00000 -0.00380 -0.00373 -2.87571 D28 0.02145 -0.00009 0.00000 -0.01156 -0.01143 0.01002 D29 1.12739 0.00000 0.00000 0.00651 0.00648 1.13387 D30 -0.58490 -0.00049 0.00000 -0.01320 -0.01297 -0.59787 D31 2.94979 0.00012 0.00000 0.00476 0.00488 2.95467 D32 1.20092 0.00017 0.00000 0.00291 0.00286 1.20378 D33 -1.76655 0.00015 0.00000 0.01590 0.01587 -1.75068 D34 2.80434 -0.00034 0.00000 -0.00381 -0.00358 2.80076 D35 0.05585 0.00027 0.00000 0.01415 0.01427 0.07012 D36 -1.69302 0.00033 0.00000 0.01230 0.01225 -1.68077 D37 0.89238 -0.00024 0.00000 0.01574 0.01567 0.90805 D38 -1.04943 -0.00021 0.00000 0.01844 0.01872 -1.03071 D39 3.00069 -0.00032 0.00000 0.00717 0.00723 3.00792 D40 3.01291 0.00024 0.00000 0.01575 0.01564 3.02855 D41 1.07110 0.00027 0.00000 0.01845 0.01869 1.08979 D42 -1.16196 0.00015 0.00000 0.00719 0.00720 -1.15476 D43 -1.22293 0.00007 0.00000 0.01770 0.01757 -1.20536 D44 3.11844 0.00010 0.00000 0.02039 0.02062 3.13907 D45 0.88538 -0.00002 0.00000 0.00913 0.00913 0.89452 D46 0.46967 0.00052 0.00000 0.04908 0.04914 0.51881 D47 2.64624 -0.00001 0.00000 0.04867 0.04861 2.69485 D48 -1.62613 0.00128 0.00000 0.06077 0.06081 -1.56532 D49 -1.28809 -0.00016 0.00000 0.03632 0.03644 -1.25165 D50 0.88848 -0.00069 0.00000 0.03591 0.03591 0.92440 D51 2.89930 0.00060 0.00000 0.04801 0.04811 2.94741 D52 -3.05465 -0.00012 0.00000 0.03135 0.03150 -3.02316 D53 -0.87808 -0.00065 0.00000 0.03093 0.03097 -0.84711 D54 1.13273 0.00064 0.00000 0.04303 0.04317 1.17590 D55 -1.70455 -0.00006 0.00000 0.03857 0.03862 -1.66593 D56 0.47202 -0.00059 0.00000 0.03816 0.03809 0.51011 D57 2.48283 0.00070 0.00000 0.05026 0.05029 2.53312 D58 -0.16727 -0.00042 0.00000 0.00823 0.00830 -0.15897 D59 1.96386 0.00019 0.00000 0.01301 0.01290 1.97676 D60 -2.25845 -0.00001 0.00000 0.00945 0.00944 -2.24901 D61 -1.85897 -0.00047 0.00000 0.00227 0.00237 -1.85660 D62 1.26497 0.00013 0.00000 0.01115 0.01132 1.27630 D63 0.05711 -0.00008 0.00000 0.01662 0.01650 0.07361 D64 -3.10213 0.00052 0.00000 0.02549 0.02545 -3.07668 D65 2.80935 -0.00062 0.00000 0.01589 0.01576 2.82511 D66 -0.34989 -0.00002 0.00000 0.02477 0.02471 -0.32518 D67 0.08354 -0.00023 0.00000 -0.02896 -0.02877 0.05477 D68 1.80238 0.00104 0.00000 -0.00852 -0.00819 1.79420 D69 -1.74926 0.00003 0.00000 -0.00067 -0.00024 -1.74950 D70 -1.71631 -0.00076 0.00000 -0.01612 -0.01610 -1.73241 D71 0.00254 0.00051 0.00000 0.00433 0.00448 0.00702 D72 2.73408 -0.00050 0.00000 0.01217 0.01242 2.74650 D73 -2.60742 -0.00055 0.00000 -0.00705 -0.00739 -2.61481 D74 1.84386 -0.00012 0.00000 -0.01096 -0.01084 1.83301 D75 -2.72048 0.00116 0.00000 0.00949 0.00974 -2.71074 D76 0.01106 0.00014 0.00000 0.01733 0.01768 0.02874 D77 0.95275 0.00009 0.00000 -0.00189 -0.00213 0.95062 D78 1.69578 0.00048 0.00000 -0.02266 -0.02221 1.67357 D79 -1.91178 -0.00026 0.00000 -0.02639 -0.02605 -1.93783 D80 -0.09877 -0.00034 0.00000 -0.03221 -0.03205 -0.13082 D81 3.05858 -0.00090 0.00000 -0.04015 -0.04006 3.01852 D82 0.10015 0.00065 0.00000 0.03482 0.03477 0.13492 D83 -3.07116 0.00058 0.00000 0.04685 0.04670 -3.02446 D84 1.87120 -0.00134 0.00000 -0.04091 -0.04083 1.83038 D85 -0.06117 -0.00077 0.00000 -0.02367 -0.02381 -0.08497 D86 -2.81620 -0.00006 0.00000 -0.03732 -0.03736 -2.85356 D87 2.31146 -0.00093 0.00000 -0.05369 -0.05418 2.25728 D88 -1.23694 -0.00125 0.00000 -0.05446 -0.05425 -1.29119 D89 3.11388 -0.00068 0.00000 -0.03721 -0.03724 3.07664 D90 0.35884 0.00003 0.00000 -0.05086 -0.05079 0.30805 D91 -0.79668 -0.00084 0.00000 -0.06723 -0.06761 -0.86429 D92 1.14317 -0.00031 0.00000 0.02501 0.02508 1.16825 D93 -1.24655 -0.00027 0.00000 0.04412 0.04484 -1.20171 D94 -2.97024 0.00090 0.00000 0.07239 0.07198 -2.89827 D95 0.12509 -0.00017 0.00000 -0.06251 -0.06246 0.06263 D96 -2.03324 -0.00095 0.00000 -0.07705 -0.07687 -2.11012 D97 2.19397 0.00056 0.00000 -0.06346 -0.06344 2.13053 D98 2.29536 -0.00014 0.00000 -0.05392 -0.05409 2.24127 D99 0.13702 -0.00092 0.00000 -0.06846 -0.06850 0.06852 D100 -1.91895 0.00059 0.00000 -0.05487 -0.05507 -1.97402 D101 -1.92857 -0.00070 0.00000 -0.06843 -0.06837 -1.99694 D102 2.19628 -0.00148 0.00000 -0.08297 -0.08278 2.11350 D103 0.14031 0.00003 0.00000 -0.06939 -0.06935 0.07096 D104 0.78085 -0.00084 0.00000 -0.01276 -0.01330 0.76755 D105 -1.40974 -0.00079 0.00000 -0.01745 -0.01736 -1.42710 D106 2.78868 0.00062 0.00000 0.00252 0.00229 2.79096 Item Value Threshold Converged? Maximum Force 0.006143 0.000450 NO RMS Force 0.000918 0.000300 NO Maximum Displacement 0.146741 0.001800 NO RMS Displacement 0.026581 0.001200 NO Predicted change in Energy=-8.125179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.702097 1.565660 -0.134504 2 6 0 -2.624333 0.849038 1.030865 3 6 0 -2.718233 -0.542041 0.972333 4 6 0 -2.862169 -1.145251 -0.251314 5 6 0 -0.897727 -0.571817 -1.103489 6 6 0 -0.089495 -1.072927 0.033239 7 8 0 0.348703 0.054417 0.724027 8 6 0 0.027791 1.218734 0.025733 9 6 0 -0.831213 0.796439 -1.102794 10 6 0 -3.602942 1.086475 -1.257469 11 6 0 -3.655379 -0.467587 -1.355962 12 1 0 -2.451010 2.609571 -0.125925 13 1 0 -2.270490 1.316671 1.928429 14 1 0 -2.444300 -1.126431 1.828558 15 1 0 -2.760951 -2.212187 -0.322175 16 1 0 -1.103960 -1.203459 -1.935826 17 8 0 0.180875 -2.181462 0.377059 18 8 0 0.406900 2.295454 0.368702 19 1 0 -0.999586 1.444467 -1.931106 20 1 0 -3.308263 1.526335 -2.200696 21 1 0 -4.600031 1.454500 -1.038304 22 1 0 -3.320868 -0.805475 -2.327692 23 1 0 -4.686576 -0.788854 -1.252757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370284 0.000000 3 C 2.380703 1.395473 0.000000 4 C 2.718144 2.382800 1.371820 0.000000 5 C 2.960319 3.091191 2.761188 2.216767 0.000000 6 C 3.716984 3.333859 2.841478 2.788175 1.482060 7 O 3.511170 3.092656 3.134249 3.563733 2.299037 8 C 2.756505 2.860198 3.396620 3.743935 2.310367 9 C 2.242654 2.787571 3.107817 2.935977 1.369872 10 C 1.517298 2.500105 2.899447 2.557673 3.176763 11 C 2.556326 2.914361 2.510925 1.519427 2.771146 12 H 1.073717 2.113689 3.348169 3.779346 3.672811 13 H 2.122256 1.072151 2.137616 3.341021 3.826668 14 H 3.341769 2.138037 1.072228 2.121518 3.361009 15 H 3.782964 3.349699 2.113519 1.074067 2.602474 16 H 3.669717 3.914784 3.391274 2.435625 1.065030 17 O 4.755434 4.180980 3.383324 3.275470 2.438517 18 O 3.232905 3.423295 4.264059 4.786405 3.477160 19 H 2.478106 3.430395 3.915343 3.605211 2.181908 20 H 2.153633 3.371866 3.833331 3.337133 3.378874 21 H 2.105081 2.924282 3.401470 3.224628 4.221050 22 H 3.288653 3.808213 3.364927 2.153416 2.724864 23 H 3.276032 3.485751 2.980992 2.111485 3.797994 6 7 8 9 10 6 C 0.000000 7 O 1.392879 0.000000 8 C 2.294673 1.395075 0.000000 9 C 2.309815 2.297841 1.479795 0.000000 10 C 4.321256 4.539490 3.853092 2.791152 0.000000 11 C 3.874512 4.542194 4.280012 3.104476 1.558062 12 H 4.377542 3.884536 2.846380 2.620202 2.219721 13 H 3.749488 3.147069 2.985288 3.395656 3.460978 14 H 2.961611 3.227268 3.855024 3.859055 3.970261 15 H 2.925903 3.987729 4.435013 3.658564 3.530566 16 H 2.218873 3.281357 3.315960 2.183558 3.456714 17 O 1.191705 2.268856 3.421725 3.475943 5.260073 18 O 3.421248 2.269777 1.191922 2.438292 4.492760 19 H 3.320269 3.286313 2.221638 1.065077 2.712822 20 H 4.701818 4.908559 4.022544 2.806050 1.081660 21 H 5.280249 5.436545 4.754419 3.826382 1.085202 22 H 4.010898 4.849553 4.566131 3.203887 2.191898 23 H 4.782011 5.474744 5.281117 4.171267 2.165905 11 12 13 14 15 11 C 0.000000 12 H 3.525960 0.000000 13 H 3.986065 2.434040 0.000000 14 H 3.470152 4.216368 2.451311 0.000000 15 H 2.216381 4.835693 4.214096 2.429977 0.000000 16 H 2.717994 4.430517 4.758605 3.996628 2.523296 17 O 4.545061 5.489427 4.544544 3.179857 3.023941 18 O 5.206820 2.917357 3.249489 4.687197 5.552604 19 H 3.322646 2.592831 4.065408 4.778261 4.366026 20 H 2.193123 2.492581 4.262700 4.900866 4.219590 21 H 2.165108 2.604787 3.774555 4.418968 4.164090 22 H 1.081816 4.155354 4.870459 4.259789 2.512856 23 H 1.085002 4.220995 4.515601 3.825737 2.569025 16 17 18 19 20 16 H 0.000000 17 O 2.820768 0.000000 18 O 4.453755 4.482626 0.000000 19 H 2.649986 4.457407 2.826924 0.000000 20 H 3.518648 5.706721 4.582116 2.325805 0.000000 21 H 4.482500 6.170943 5.268418 3.709501 1.739247 22 H 2.286183 4.633706 5.548203 3.256972 2.335299 23 H 3.670643 5.318622 6.171351 4.363688 2.856297 21 22 23 21 H 0.000000 22 H 2.899356 0.000000 23 H 2.255242 1.738079 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 1.239846 -1.344318 0.364794 2 6 0 0.804630 -0.640270 1.456848 3 6 0 0.829601 0.754241 1.411456 4 6 0 1.267257 1.371944 0.267431 5 6 0 -0.352263 0.688453 -1.083144 6 6 0 -1.468389 1.134407 -0.216029 7 8 0 -2.012238 -0.020808 0.340586 8 6 0 -1.445191 -1.160100 -0.230995 9 6 0 -0.336456 -0.681325 -1.086140 10 6 0 2.383911 -0.806314 -0.474169 11 6 0 2.370492 0.748675 -0.571059 12 1 0 1.057358 -2.401264 0.315485 13 1 0 0.246714 -1.133146 2.228411 14 1 0 0.298312 1.316490 2.153939 15 1 0 1.127187 2.431434 0.160284 16 1 0 0.036520 1.335959 -1.834059 17 8 0 -1.886707 2.223044 0.029006 18 8 0 -1.840133 -2.259284 0.006685 19 1 0 0.089566 -1.313493 -1.829953 20 1 0 2.384637 -1.257357 -1.457301 21 1 0 3.302754 -1.116086 0.013101 22 1 0 2.295377 1.071823 -1.600749 23 1 0 3.313566 1.129664 -0.193316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366418 0.8950459 0.6725494 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6992140203 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.001688 -0.001584 0.011086 Ang= 1.30 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610246477 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266125 0.000151912 -0.000344679 2 6 0.000116388 0.000411488 -0.000004418 3 6 -0.000164699 -0.000119958 -0.000272949 4 6 -0.000409291 -0.000428816 -0.000182088 5 6 -0.000310638 -0.000453611 -0.000172163 6 6 0.000574350 0.000004251 -0.000407361 7 8 -0.000300762 -0.000011548 0.000380920 8 6 -0.000830903 0.000054009 0.000620733 9 6 -0.000101044 0.000511852 0.000091692 10 6 -0.000311304 0.000630271 0.000217982 11 6 0.000135124 -0.000643646 0.000050636 12 1 -0.000185624 0.000153908 -0.000017434 13 1 0.000012943 0.000094466 -0.000064597 14 1 -0.000108492 -0.000130122 -0.000069932 15 1 0.000085886 -0.000066811 0.000039800 16 1 0.000076717 0.000110222 -0.000265819 17 8 -0.000028170 0.000147306 -0.000023318 18 8 0.000529928 -0.000238909 -0.000470936 19 1 0.000279051 0.000162425 0.000197624 20 1 0.000236998 -0.000056761 0.000134308 21 1 0.000200641 0.000323625 0.000081439 22 1 0.000015911 -0.000419670 0.000121170 23 1 0.000220866 -0.000185883 0.000359389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830903 RMS 0.000291464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001183887 RMS 0.000153150 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 25 26 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02240 0.00132 0.00553 0.00949 0.01499 Eigenvalues --- 0.01832 0.02047 0.02183 0.02273 0.02438 Eigenvalues --- 0.02576 0.03481 0.03751 0.03795 0.04090 Eigenvalues --- 0.04342 0.04594 0.04736 0.04996 0.05358 Eigenvalues --- 0.05834 0.06000 0.06512 0.06537 0.07100 Eigenvalues --- 0.07533 0.08432 0.08565 0.08977 0.09783 Eigenvalues --- 0.10573 0.11431 0.11806 0.13534 0.15228 Eigenvalues --- 0.15652 0.17510 0.21178 0.24285 0.25000 Eigenvalues --- 0.25726 0.28126 0.29954 0.30774 0.32093 Eigenvalues --- 0.33326 0.35316 0.35404 0.35554 0.35716 Eigenvalues --- 0.36423 0.36427 0.36728 0.36987 0.36989 Eigenvalues --- 0.37349 0.37561 0.38099 0.42256 0.42706 Eigenvalues --- 0.45392 1.11265 1.115031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D72 D66 D75 1 0.40418 0.36188 0.20422 0.19158 -0.18447 D4 R12 D78 D65 D34 1 -0.17668 0.17048 -0.16787 0.16741 0.16675 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07074 -0.06449 -0.00027 -0.02240 2 R2 -0.32112 0.36188 0.00045 0.00132 3 R3 0.01890 -0.00848 -0.00007 0.00553 4 R4 0.00292 -0.00014 -0.00064 0.00949 5 R5 -0.04897 0.07312 -0.00012 0.01499 6 R6 -0.00062 0.00155 0.00005 0.01832 7 R7 0.06865 -0.06038 -0.00022 0.02047 8 R8 -0.00066 -0.00009 -0.00003 0.02183 9 R9 -0.31928 0.40418 0.00001 0.02273 10 R10 0.02386 -0.01418 0.00003 0.02438 11 R11 0.00277 0.00015 0.00026 0.02576 12 R12 -0.02401 0.17048 -0.00003 0.03481 13 R13 0.01394 -0.00842 0.00008 0.03751 14 R14 0.08412 -0.03398 0.00004 0.03795 15 R15 0.01288 -0.00547 -0.00011 0.04090 16 R16 -0.00414 -0.00299 0.00011 0.04342 17 R17 -0.00063 0.00586 -0.00020 0.04594 18 R18 -0.00355 -0.00627 0.00007 0.04736 19 R19 0.01651 0.01146 -0.00004 0.04996 20 R20 -0.00069 0.00394 -0.00009 0.05358 21 R21 0.00797 -0.00266 -0.00010 0.05834 22 R22 0.08943 0.09709 -0.00016 0.06000 23 R23 0.00512 -0.01210 0.00002 0.06512 24 R24 0.01295 -0.00474 -0.00004 0.06537 25 R25 -0.00156 0.00193 0.00003 0.07100 26 R26 0.00092 0.00299 0.00004 0.07533 27 R27 -0.00194 -0.00012 -0.00004 0.08432 28 A1 0.04142 -0.02886 0.00044 0.08565 29 A2 -0.04012 0.03375 0.00003 0.08977 30 A3 -0.01844 -0.00130 -0.00002 0.09783 31 A4 0.07747 -0.03857 -0.00052 0.10573 32 A5 0.03816 -0.06505 0.00030 0.11431 33 A6 -0.00368 0.02033 0.00011 0.11806 34 A7 -0.01492 0.01286 -0.00005 0.13534 35 A8 0.00431 -0.01048 -0.00006 0.15228 36 A9 0.02196 -0.01660 -0.00026 0.15652 37 A10 -0.01669 0.00296 0.00004 0.17510 38 A11 0.02309 -0.01625 0.00025 0.21178 39 A12 0.00507 -0.00043 0.00023 0.24285 40 A13 0.04972 -0.04400 0.00002 0.25000 41 A14 -0.04159 0.03724 -0.00028 0.25726 42 A15 -0.01381 0.00314 0.00076 0.28126 43 A16 0.05888 -0.06632 -0.00099 0.29954 44 A17 0.06201 -0.04524 0.00008 0.30774 45 A18 0.03882 -0.03263 0.00009 0.32093 46 A19 -0.00487 0.00861 0.00022 0.33326 47 A20 0.05080 -0.02972 0.00014 0.35316 48 A21 0.03910 -0.02260 -0.00013 0.35404 49 A22 0.02043 -0.09234 0.00002 0.35554 50 A23 0.00411 -0.00379 -0.00006 0.35716 51 A24 0.14079 -0.10418 0.00004 0.36423 52 A25 -0.01270 0.03141 0.00008 0.36427 53 A26 0.00428 0.00150 0.00044 0.36728 54 A27 -0.06489 0.05134 -0.00001 0.36987 55 A28 0.01220 -0.02966 0.00000 0.36989 56 A29 -0.01022 -0.00030 0.00009 0.37349 57 A30 -0.00194 0.03014 -0.00020 0.37561 58 A31 0.01001 0.02555 0.00021 0.38099 59 A32 0.01460 -0.01535 -0.00026 0.42256 60 A33 -0.00252 0.02992 -0.00022 0.42706 61 A34 -0.01206 -0.01575 0.00074 0.45392 62 A35 0.01024 -0.03309 -0.00003 1.11265 63 A36 0.03171 -0.04284 -0.00023 1.11503 64 A37 0.13590 -0.07470 0.000001000.00000 65 A38 -0.01929 -0.00761 0.000001000.00000 66 A39 -0.07761 0.02933 0.000001000.00000 67 A40 -0.00391 -0.02244 0.000001000.00000 68 A41 0.02400 0.04207 0.000001000.00000 69 A42 0.04194 -0.04383 0.000001000.00000 70 A43 0.09949 -0.04357 0.000001000.00000 71 A44 -0.02243 0.01711 0.000001000.00000 72 A45 -0.00460 0.02575 0.000001000.00000 73 A46 0.01057 -0.00621 0.000001000.00000 74 A47 0.01245 -0.01454 0.000001000.00000 75 A48 0.00576 -0.02041 0.000001000.00000 76 A49 -0.00045 -0.00358 0.000001000.00000 77 A50 -0.00648 0.00947 0.000001000.00000 78 A51 -0.00705 -0.00118 0.000001000.00000 79 A52 0.00574 0.01456 0.000001000.00000 80 A53 -0.00016 -0.01944 0.000001000.00000 81 A54 0.00360 0.00813 0.000001000.00000 82 A55 0.00545 -0.01114 0.000001000.00000 83 A56 -0.14811 0.12474 0.000001000.00000 84 A57 -0.08231 0.06033 0.000001000.00000 85 D1 0.02596 -0.05505 0.000001000.00000 86 D2 0.08050 -0.12181 0.000001000.00000 87 D3 0.13271 -0.10992 0.000001000.00000 88 D4 0.18725 -0.17668 0.000001000.00000 89 D5 -0.03921 0.03984 0.000001000.00000 90 D6 0.01533 -0.02691 0.000001000.00000 91 D7 0.00144 0.01506 0.000001000.00000 92 D8 0.00875 0.04447 0.000001000.00000 93 D9 -0.02486 0.00829 0.000001000.00000 94 D10 0.01976 -0.00682 0.000001000.00000 95 D11 0.02707 0.02260 0.000001000.00000 96 D12 -0.00654 -0.01358 0.000001000.00000 97 D13 0.00240 -0.01006 0.000001000.00000 98 D14 0.00970 0.01935 0.000001000.00000 99 D15 -0.02391 -0.01683 0.000001000.00000 100 D16 -0.14089 0.10864 0.000001000.00000 101 D17 -0.13689 0.09511 0.000001000.00000 102 D18 -0.13998 0.08950 0.000001000.00000 103 D19 -0.05351 0.05809 0.000001000.00000 104 D20 -0.04951 0.04455 0.000001000.00000 105 D21 -0.05260 0.03895 0.000001000.00000 106 D22 0.03015 -0.03264 0.000001000.00000 107 D23 0.03415 -0.04618 0.000001000.00000 108 D24 0.03107 -0.05178 0.000001000.00000 109 D25 0.01089 -0.00242 0.000001000.00000 110 D26 0.06147 -0.06208 0.000001000.00000 111 D27 -0.04076 0.06301 0.000001000.00000 112 D28 0.00983 0.00335 0.000001000.00000 113 D29 -0.03927 0.03243 0.000001000.00000 114 D30 -0.13366 0.10445 0.000001000.00000 115 D31 0.03284 -0.03191 0.000001000.00000 116 D32 -0.05082 0.04231 0.000001000.00000 117 D33 -0.09276 0.09473 0.000001000.00000 118 D34 -0.18715 0.16675 0.000001000.00000 119 D35 -0.02065 0.03039 0.000001000.00000 120 D36 -0.10432 0.10461 0.000001000.00000 121 D37 0.01000 -0.01848 0.000001000.00000 122 D38 0.01497 -0.01645 0.000001000.00000 123 D39 0.02946 -0.03057 0.000001000.00000 124 D40 -0.01181 0.00322 0.000001000.00000 125 D41 -0.00684 0.00524 0.000001000.00000 126 D42 0.00765 -0.00887 0.000001000.00000 127 D43 0.00183 -0.00223 0.000001000.00000 128 D44 0.00680 -0.00020 0.000001000.00000 129 D45 0.02130 -0.01432 0.000001000.00000 130 D46 0.10912 -0.08837 0.000001000.00000 131 D47 0.09873 -0.10775 0.000001000.00000 132 D48 0.10477 -0.11336 0.000001000.00000 133 D49 0.02042 -0.01589 0.000001000.00000 134 D50 0.01003 -0.03526 0.000001000.00000 135 D51 0.01608 -0.04087 0.000001000.00000 136 D52 -0.05482 0.04300 0.000001000.00000 137 D53 -0.06521 0.02363 0.000001000.00000 138 D54 -0.05917 0.01802 0.000001000.00000 139 D55 0.01787 -0.00052 0.000001000.00000 140 D56 0.00748 -0.01990 0.000001000.00000 141 D57 0.01353 -0.02550 0.000001000.00000 142 D58 0.02998 -0.03038 0.000001000.00000 143 D59 0.03138 -0.02430 0.000001000.00000 144 D60 0.00726 -0.00431 0.000001000.00000 145 D61 -0.03378 -0.00797 0.000001000.00000 146 D62 -0.02903 0.01620 0.000001000.00000 147 D63 -0.02436 -0.04058 0.000001000.00000 148 D64 -0.01962 -0.01641 0.000001000.00000 149 D65 -0.21022 0.16741 0.000001000.00000 150 D66 -0.20547 0.19158 0.000001000.00000 151 D67 -0.00652 -0.00253 0.000001000.00000 152 D68 0.02565 -0.06622 0.000001000.00000 153 D69 -0.15916 0.11131 0.000001000.00000 154 D70 -0.02613 0.09037 0.000001000.00000 155 D71 0.00604 0.02669 0.000001000.00000 156 D72 -0.17877 0.20422 0.000001000.00000 157 D73 -0.03169 0.12250 0.000001000.00000 158 D74 0.15460 -0.12078 0.000001000.00000 159 D75 0.18677 -0.18447 0.000001000.00000 160 D76 0.00196 -0.00694 0.000001000.00000 161 D77 0.14904 -0.08866 0.000001000.00000 162 D78 0.10617 -0.16787 0.000001000.00000 163 D79 -0.10059 0.07452 0.000001000.00000 164 D80 0.03279 0.03756 0.000001000.00000 165 D81 0.02861 0.01615 0.000001000.00000 166 D82 -0.02883 -0.02072 0.000001000.00000 167 D83 -0.02775 -0.08249 0.000001000.00000 168 D84 0.03352 -0.05616 0.000001000.00000 169 D85 0.01426 -0.00353 0.000001000.00000 170 D86 0.21266 -0.16570 0.000001000.00000 171 D87 0.03421 -0.13174 0.000001000.00000 172 D88 0.03212 0.01270 0.000001000.00000 173 D89 0.01287 0.06533 0.000001000.00000 174 D90 0.21127 -0.09683 0.000001000.00000 175 D91 0.03281 -0.06288 0.000001000.00000 176 D92 -0.00363 0.00775 0.000001000.00000 177 D93 -0.01714 0.12665 0.000001000.00000 178 D94 -0.12927 0.07555 0.000001000.00000 179 D95 0.02162 -0.01077 0.000001000.00000 180 D96 0.03586 -0.00146 0.000001000.00000 181 D97 0.02715 0.01839 0.000001000.00000 182 D98 0.00818 0.02497 0.000001000.00000 183 D99 0.02242 0.03428 0.000001000.00000 184 D100 0.01371 0.05413 0.000001000.00000 185 D101 0.01832 -0.00017 0.000001000.00000 186 D102 0.03256 0.00914 0.000001000.00000 187 D103 0.02385 0.02899 0.000001000.00000 188 D104 -0.04833 0.02854 0.000001000.00000 189 D105 -0.02489 -0.00222 0.000001000.00000 190 D106 -0.03841 0.03251 0.000001000.00000 RFO step: Lambda0=3.229931375D-06 Lambda=-2.00293687D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02428869 RMS(Int)= 0.00038644 Iteration 2 RMS(Cart)= 0.00045137 RMS(Int)= 0.00016102 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58946 -0.00006 0.00000 -0.00035 -0.00032 2.58914 R2 4.23800 -0.00020 0.00000 -0.00685 -0.00702 4.23098 R3 2.86728 -0.00021 0.00000 0.00002 0.00004 2.86732 R4 2.02903 0.00011 0.00000 0.00065 0.00065 2.02968 R5 2.63706 0.00061 0.00000 0.00279 0.00285 2.63991 R6 2.02607 -0.00001 0.00000 0.00005 0.00005 2.02612 R7 2.59237 -0.00012 0.00000 -0.00217 -0.00214 2.59022 R8 2.02622 -0.00001 0.00000 -0.00004 -0.00004 2.02618 R9 4.18908 0.00003 0.00000 0.02075 0.02065 4.20974 R10 2.87130 -0.00064 0.00000 -0.00408 -0.00384 2.86746 R11 2.02969 0.00007 0.00000 0.00007 0.00007 2.02976 R12 4.60266 0.00013 0.00000 0.03661 0.03662 4.63929 R13 2.80069 0.00000 0.00000 -0.00122 -0.00122 2.79946 R14 2.58868 0.00042 0.00000 0.00034 0.00003 2.58871 R15 2.01262 0.00015 0.00000 0.00028 0.00032 2.01294 R16 2.63216 0.00005 0.00000 0.00157 0.00165 2.63381 R17 2.25200 -0.00015 0.00000 -0.00005 -0.00005 2.25194 R18 2.63631 0.00004 0.00000 -0.00150 -0.00142 2.63489 R19 2.79641 -0.00006 0.00000 0.00114 0.00108 2.79749 R20 2.25241 -0.00018 0.00000 -0.00037 -0.00037 2.25203 R21 2.01270 -0.00010 0.00000 -0.00018 -0.00018 2.01252 R22 5.30267 -0.00009 0.00000 -0.04371 -0.04392 5.25875 R23 2.94431 0.00118 0.00000 0.00542 0.00556 2.94988 R24 2.04404 0.00003 0.00000 0.00005 0.00057 2.04462 R25 2.05073 -0.00006 0.00000 -0.00034 -0.00034 2.05039 R26 2.04434 0.00003 0.00000 -0.00007 -0.00007 2.04427 R27 2.05036 -0.00012 0.00000 -0.00023 -0.00023 2.05012 A1 1.71174 -0.00009 0.00000 -0.00399 -0.00399 1.70775 A2 2.09204 -0.00013 0.00000 0.00313 0.00322 2.09526 A3 2.08104 0.00006 0.00000 -0.00040 -0.00039 2.08065 A4 1.63827 0.00007 0.00000 0.00150 0.00125 1.63952 A5 1.71312 0.00008 0.00000 0.00260 0.00278 1.71590 A6 2.03958 0.00006 0.00000 -0.00272 -0.00279 2.03679 A7 2.07355 0.00004 0.00000 0.00142 0.00132 2.07487 A8 2.09740 -0.00014 0.00000 -0.00231 -0.00226 2.09514 A9 2.08531 0.00009 0.00000 0.00026 0.00029 2.08560 A10 2.07465 0.00013 0.00000 0.00094 0.00084 2.07549 A11 2.08590 0.00007 0.00000 -0.00017 -0.00013 2.08576 A12 2.09375 -0.00021 0.00000 -0.00020 -0.00015 2.09360 A13 1.70739 -0.00009 0.00000 -0.00013 -0.00005 1.70734 A14 2.10267 -0.00010 0.00000 -0.00431 -0.00435 2.09832 A15 2.07802 0.00007 0.00000 0.00166 0.00166 2.07969 A16 2.15517 -0.00006 0.00000 -0.00171 -0.00186 2.15331 A17 1.63862 0.00003 0.00000 0.00100 0.00078 1.63940 A18 1.71943 0.00006 0.00000 -0.00079 -0.00073 1.71870 A19 2.03116 0.00004 0.00000 0.00258 0.00266 2.03381 A20 1.45523 0.00003 0.00000 -0.00786 -0.00790 1.44733 A21 1.43296 0.00005 0.00000 0.01116 0.01123 1.44419 A22 1.67192 0.00005 0.00000 -0.01888 -0.01854 1.65338 A23 1.87676 0.00001 0.00000 0.00350 0.00309 1.87984 A24 1.54621 0.00003 0.00000 0.00974 0.00979 1.55600 A25 1.88688 -0.00015 0.00000 0.00033 0.00027 1.88716 A26 2.09958 0.00003 0.00000 0.00050 0.00053 2.10012 A27 2.21702 0.00008 0.00000 0.00049 0.00052 2.21754 A28 1.85281 0.00012 0.00000 -0.00014 -0.00024 1.85257 A29 2.29099 -0.00004 0.00000 0.00095 0.00100 2.29199 A30 2.13935 -0.00008 0.00000 -0.00085 -0.00080 2.13855 A31 1.93358 -0.00006 0.00000 -0.00204 -0.00205 1.93154 A32 1.85156 0.00007 0.00000 0.00104 0.00083 1.85238 A33 2.13736 -0.00003 0.00000 0.00080 0.00087 2.13823 A34 2.29410 -0.00004 0.00000 -0.00164 -0.00156 2.29254 A35 1.87790 0.00013 0.00000 -0.00124 -0.00140 1.87650 A36 1.62793 -0.00001 0.00000 0.01142 0.01171 1.63964 A37 1.56601 -0.00004 0.00000 -0.00522 -0.00536 1.56064 A38 1.88979 -0.00001 0.00000 -0.00155 -0.00133 1.88846 A39 2.21385 0.00002 0.00000 0.00287 0.00290 2.21675 A40 1.78928 0.00003 0.00000 -0.03022 -0.03049 1.75879 A41 2.10741 -0.00004 0.00000 -0.00290 -0.00314 2.10427 A42 2.39880 -0.00002 0.00000 0.03032 0.03034 2.42914 A43 0.92467 0.00007 0.00000 0.01411 0.01457 0.93924 A44 1.96251 -0.00008 0.00000 0.00096 0.00056 1.96307 A45 1.93394 -0.00009 0.00000 -0.00236 -0.00231 1.93163 A46 1.86391 -0.00014 0.00000 -0.00093 -0.00087 1.86305 A47 1.93869 0.00011 0.00000 0.00035 0.00059 1.93929 A48 1.89664 0.00021 0.00000 0.00248 0.00263 1.89927 A49 1.86347 -0.00001 0.00000 -0.00052 -0.00061 1.86286 A50 1.96203 0.00010 0.00000 0.00150 0.00122 1.96325 A51 1.93084 -0.00024 0.00000 -0.00116 -0.00112 1.92971 A52 1.87019 -0.00029 0.00000 -0.00643 -0.00630 1.86389 A53 1.93682 0.00017 0.00000 0.00272 0.00279 1.93962 A54 1.89791 0.00018 0.00000 0.00185 0.00194 1.89985 A55 1.86172 0.00007 0.00000 0.00124 0.00118 1.86290 A56 1.14297 -0.00005 0.00000 -0.00606 -0.00612 1.13684 A57 1.36283 -0.00003 0.00000 0.01897 0.01870 1.38152 D1 -1.12819 0.00004 0.00000 -0.00375 -0.00355 -1.13174 D2 1.76494 0.00002 0.00000 -0.00655 -0.00637 1.75857 D3 0.60329 0.00003 0.00000 -0.00366 -0.00373 0.59956 D4 -2.78676 0.00001 0.00000 -0.00646 -0.00656 -2.79332 D5 -2.94504 -0.00001 0.00000 -0.00426 -0.00428 -2.94932 D6 -0.05192 -0.00003 0.00000 -0.00706 -0.00710 -0.05902 D7 0.93340 0.00002 0.00000 0.03430 0.03433 0.96773 D8 -0.99249 0.00002 0.00000 0.03207 0.03178 -0.96071 D9 -3.10056 0.00006 0.00000 0.03498 0.03496 -3.06560 D10 -1.17687 0.00016 0.00000 0.03145 0.03143 -1.14543 D11 -3.10276 0.00015 0.00000 0.02921 0.02888 -3.07388 D12 1.07235 0.00019 0.00000 0.03213 0.03206 1.10441 D13 3.04947 0.00008 0.00000 0.03354 0.03361 3.08308 D14 1.12357 0.00007 0.00000 0.03130 0.03106 1.15464 D15 -0.98450 0.00011 0.00000 0.03421 0.03424 -0.95025 D16 -0.61194 0.00001 0.00000 0.03353 0.03355 -0.57839 D17 -2.79319 0.00000 0.00000 0.03416 0.03413 -2.75906 D18 1.46685 0.00014 0.00000 0.03653 0.03655 1.50340 D19 1.16140 -0.00009 0.00000 0.03035 0.03024 1.19164 D20 -1.01985 -0.00010 0.00000 0.03098 0.03082 -0.98903 D21 -3.04299 0.00004 0.00000 0.03335 0.03324 -3.00975 D22 2.92700 0.00005 0.00000 0.03364 0.03358 2.96058 D23 0.74576 0.00003 0.00000 0.03426 0.03416 0.77991 D24 -1.27739 0.00017 0.00000 0.03664 0.03658 -1.24081 D25 0.01917 -0.00001 0.00000 -0.01215 -0.01213 0.00705 D26 2.90490 -0.00005 0.00000 -0.00970 -0.00973 2.89518 D27 -2.87571 0.00004 0.00000 -0.00899 -0.00895 -2.88465 D28 0.01002 -0.00001 0.00000 -0.00655 -0.00655 0.00347 D29 1.13387 -0.00008 0.00000 -0.00156 -0.00172 1.13215 D30 -0.59787 -0.00003 0.00000 -0.00166 -0.00160 -0.59947 D31 2.95467 -0.00004 0.00000 -0.00210 -0.00214 2.95252 D32 1.20378 -0.00012 0.00000 -0.01763 -0.01768 1.18610 D33 -1.75068 -0.00007 0.00000 -0.00402 -0.00414 -1.75482 D34 2.80076 -0.00003 0.00000 -0.00412 -0.00401 2.79675 D35 0.07012 -0.00004 0.00000 -0.00456 -0.00456 0.06556 D36 -1.68077 -0.00012 0.00000 -0.02009 -0.02010 -1.70087 D37 0.90805 0.00005 0.00000 0.02877 0.02880 0.93685 D38 -1.03071 0.00019 0.00000 0.03474 0.03479 -0.99592 D39 3.00792 0.00009 0.00000 0.02969 0.02969 3.03762 D40 3.02855 -0.00006 0.00000 0.02455 0.02450 3.05306 D41 1.08979 0.00007 0.00000 0.03052 0.03049 1.12028 D42 -1.15476 -0.00002 0.00000 0.02547 0.02539 -1.12937 D43 -1.20536 -0.00001 0.00000 0.02727 0.02727 -1.17809 D44 3.13907 0.00012 0.00000 0.03324 0.03326 -3.11086 D45 0.89452 0.00003 0.00000 0.02819 0.02816 0.92268 D46 0.51881 0.00000 0.00000 0.03093 0.03092 0.54972 D47 2.69485 0.00012 0.00000 0.03472 0.03464 2.72949 D48 -1.56532 -0.00009 0.00000 0.03194 0.03189 -1.53343 D49 -1.25165 0.00011 0.00000 0.03128 0.03132 -1.22033 D50 0.92440 0.00022 0.00000 0.03507 0.03504 0.95944 D51 2.94741 0.00002 0.00000 0.03229 0.03230 2.97970 D52 -3.02316 0.00002 0.00000 0.03121 0.03128 -2.99188 D53 -0.84711 0.00014 0.00000 0.03501 0.03500 -0.81211 D54 1.17590 -0.00007 0.00000 0.03222 0.03226 1.20816 D55 -1.66593 0.00008 0.00000 0.03916 0.03925 -1.62669 D56 0.51011 0.00020 0.00000 0.04295 0.04297 0.55308 D57 2.53312 -0.00001 0.00000 0.04017 0.04023 2.57335 D58 -0.15897 0.00011 0.00000 0.03558 0.03552 -0.12344 D59 1.97676 -0.00001 0.00000 0.02422 0.02412 2.00087 D60 -2.24901 0.00001 0.00000 0.02631 0.02623 -2.22279 D61 -1.85660 0.00014 0.00000 0.01881 0.01894 -1.83766 D62 1.27630 0.00000 0.00000 0.01480 0.01500 1.29130 D63 0.07361 0.00014 0.00000 0.01535 0.01521 0.08881 D64 -3.07668 0.00000 0.00000 0.01134 0.01127 -3.06541 D65 2.82511 0.00008 0.00000 0.01851 0.01840 2.84351 D66 -0.32518 -0.00006 0.00000 0.01450 0.01446 -0.31072 D67 0.05477 -0.00009 0.00000 -0.03860 -0.03867 0.01610 D68 1.79420 -0.00005 0.00000 -0.02689 -0.02662 1.76758 D69 -1.74950 -0.00015 0.00000 -0.03197 -0.03171 -1.78121 D70 -1.73241 -0.00009 0.00000 -0.01893 -0.01918 -1.75160 D71 0.00702 -0.00006 0.00000 -0.00722 -0.00714 -0.00012 D72 2.74650 -0.00016 0.00000 -0.01230 -0.01222 2.73428 D73 -2.61481 -0.00005 0.00000 -0.01836 -0.01836 -2.63317 D74 1.83301 -0.00001 0.00000 -0.02236 -0.02265 1.81036 D75 -2.71074 0.00003 0.00000 -0.01065 -0.01060 -2.72134 D76 0.02874 -0.00007 0.00000 -0.01573 -0.01569 0.01306 D77 0.95062 0.00003 0.00000 -0.02179 -0.02183 0.92879 D78 1.67357 0.00008 0.00000 -0.01616 -0.01574 1.65783 D79 -1.93783 -0.00006 0.00000 -0.01239 -0.01196 -1.94979 D80 -0.13082 -0.00018 0.00000 -0.01789 -0.01773 -0.14856 D81 3.01852 -0.00005 0.00000 -0.01433 -0.01423 3.00429 D82 0.13492 0.00014 0.00000 0.01368 0.01356 0.14848 D83 -3.02446 0.00035 0.00000 0.02421 0.02398 -3.00048 D84 1.83038 0.00008 0.00000 -0.00096 -0.00098 1.82939 D85 -0.08497 -0.00005 0.00000 -0.00360 -0.00360 -0.08858 D86 -2.85356 0.00003 0.00000 -0.00045 -0.00052 -2.85409 D87 2.25728 -0.00003 0.00000 -0.02445 -0.02512 2.23216 D88 -1.29119 -0.00015 0.00000 -0.01285 -0.01273 -1.30393 D89 3.07664 -0.00029 0.00000 -0.01550 -0.01535 3.06129 D90 0.30805 -0.00021 0.00000 -0.01234 -0.01227 0.29578 D91 -0.86429 -0.00027 0.00000 -0.03634 -0.03687 -0.90116 D92 1.16825 0.00008 0.00000 0.03783 0.03766 1.20592 D93 -1.20171 0.00008 0.00000 0.05152 0.05211 -1.14960 D94 -2.89827 0.00006 0.00000 0.06090 0.06058 -2.83768 D95 0.06263 0.00000 0.00000 -0.04298 -0.04307 0.01956 D96 -2.11012 0.00011 0.00000 -0.04465 -0.04465 -2.15477 D97 2.13053 -0.00018 0.00000 -0.04884 -0.04889 2.08164 D98 2.24127 -0.00010 0.00000 -0.04510 -0.04524 2.19603 D99 0.06852 0.00001 0.00000 -0.04677 -0.04682 0.02170 D100 -1.97402 -0.00028 0.00000 -0.05096 -0.05106 -2.02508 D101 -1.99694 0.00008 0.00000 -0.04402 -0.04404 -2.04098 D102 2.11350 0.00019 0.00000 -0.04569 -0.04562 2.06788 D103 0.07096 -0.00010 0.00000 -0.04988 -0.04986 0.02110 D104 0.76755 0.00003 0.00000 -0.01593 -0.01594 0.75160 D105 -1.42710 0.00012 0.00000 -0.01569 -0.01539 -1.44248 D106 2.79096 -0.00019 0.00000 -0.01856 -0.01852 2.77245 Item Value Threshold Converged? Maximum Force 0.001184 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.103185 0.001800 NO RMS Displacement 0.024275 0.001200 NO Predicted change in Energy=-1.079831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.709930 1.569096 -0.145860 2 6 0 -2.630066 0.860428 1.024022 3 6 0 -2.709750 -0.533431 0.975339 4 6 0 -2.856773 -1.146790 -0.241607 5 6 0 -0.897295 -0.552810 -1.119256 6 6 0 -0.093530 -1.081589 0.007214 7 8 0 0.331985 0.028658 0.734426 8 6 0 0.026699 1.207893 0.055937 9 6 0 -0.824832 0.814834 -1.089440 10 6 0 -3.596049 1.075397 -1.274274 11 6 0 -3.667762 -0.482629 -1.338726 12 1 0 -2.472974 2.616682 -0.141367 13 1 0 -2.282016 1.338379 1.918442 14 1 0 -2.424998 -1.108953 1.834013 15 1 0 -2.743079 -2.212828 -0.307467 16 1 0 -1.107796 -1.166164 -1.964323 17 8 0 0.180186 -2.197647 0.322793 18 8 0 0.418526 2.274076 0.416403 19 1 0 -0.978366 1.482867 -1.904514 20 1 0 -3.275893 1.490296 -2.220849 21 1 0 -4.590946 1.463988 -1.083357 22 1 0 -3.362726 -0.847213 -2.310465 23 1 0 -4.697968 -0.792271 -1.198153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370114 0.000000 3 C 2.382794 1.396983 0.000000 4 C 2.721537 2.383723 1.370687 0.000000 5 C 2.955610 3.097317 2.769964 2.227697 0.000000 6 C 3.727615 3.352513 2.842948 2.775190 1.481412 7 O 3.521520 3.090218 3.102602 3.535887 2.298993 8 C 2.767730 2.848915 3.371300 3.734632 2.309744 9 C 2.238939 2.779868 3.103876 2.948826 1.369887 10 C 1.517321 2.502299 2.904240 2.559501 3.155687 11 C 2.559286 2.909157 2.505048 1.517394 2.780033 12 H 1.074060 2.113584 3.350568 3.784319 3.672153 13 H 2.120774 1.072177 2.139175 3.342487 3.836881 14 H 3.342608 2.139298 1.072208 2.120391 3.371197 15 H 3.785520 3.351199 2.113546 1.074105 2.611816 16 H 3.654489 3.918493 3.407084 2.455005 1.065201 17 O 4.770824 4.212014 3.398112 3.262816 2.438434 18 O 3.255822 3.414896 4.240356 4.781515 3.475761 19 H 2.469538 3.419337 3.918763 3.634387 2.183388 20 H 2.152233 3.367940 3.825129 3.323746 3.323480 21 H 2.104322 2.941154 3.430279 3.245314 4.208542 22 H 3.309110 3.817281 3.364721 2.150793 2.753907 23 H 3.261237 3.456255 2.957039 2.104914 3.809027 6 7 8 9 10 6 C 0.000000 7 O 1.393754 0.000000 8 C 2.293155 1.394325 0.000000 9 C 2.309519 2.298431 1.480368 0.000000 10 C 4.308416 4.534313 3.861518 2.789570 0.000000 11 C 3.865934 4.534022 4.295578 3.134933 1.561007 12 H 4.400118 3.915696 2.876105 2.619517 2.218182 13 H 3.781337 3.154404 2.969194 3.383022 3.462553 14 H 2.962041 3.178712 3.813155 3.848125 3.975449 15 H 2.898075 3.945354 4.416454 3.668500 3.531954 16 H 2.218749 3.283872 3.317330 2.183997 3.419382 17 O 1.191678 2.269124 3.419426 3.475559 5.246274 18 O 3.419082 2.269477 1.191726 2.437804 4.517968 19 H 3.318747 3.285688 2.220166 1.064982 2.723142 20 H 4.659002 4.887415 4.021271 2.782811 1.081964 21 H 5.281673 5.440566 4.763006 3.821656 1.085022 22 H 4.014252 4.867176 4.616441 3.270201 2.196489 23 H 4.768382 5.450616 5.281655 4.194733 2.169839 11 12 13 14 15 11 C 0.000000 12 H 3.530851 0.000000 13 H 3.980641 2.431735 0.000000 14 H 3.464537 4.217201 2.452959 0.000000 15 H 2.216332 4.839908 4.216435 2.430155 0.000000 16 H 2.722503 4.415518 4.767326 4.020653 2.552417 17 O 4.528647 5.516563 4.594782 3.202503 2.990474 18 O 5.232366 2.964669 3.228711 4.641135 5.536428 19 H 3.378778 2.574505 4.041704 4.773559 4.395786 20 H 2.196391 2.497532 4.259648 4.891015 4.202149 21 H 2.169516 2.588794 3.789160 4.452236 4.187553 22 H 1.081779 4.182728 4.881435 4.257293 2.502173 23 H 1.084879 4.205752 4.482149 3.802724 2.575441 16 17 18 19 20 16 H 0.000000 17 O 2.820240 0.000000 18 O 4.453399 4.479048 0.000000 19 H 2.652865 4.455258 2.822052 0.000000 20 H 3.438493 5.658227 4.606316 2.319214 0.000000 21 H 4.452655 6.176450 5.291534 3.704780 1.738949 22 H 2.303531 4.616270 5.610359 3.358459 2.340838 23 H 3.690007 5.299505 6.179627 4.417085 2.877206 21 22 23 21 H 0.000000 22 H 2.890670 0.000000 23 H 2.261711 1.738714 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 1.250100 -1.357578 0.331718 2 6 0 0.811969 -0.681371 1.439868 3 6 0 0.820624 0.715507 1.425141 4 6 0 1.259124 1.363758 0.299854 5 6 0 -0.347282 0.685209 -1.086388 6 6 0 -1.458038 1.143752 -0.220051 7 8 0 -2.000933 -0.004294 0.354235 8 6 0 -1.453472 -1.149396 -0.222974 9 6 0 -0.345366 -0.684676 -1.087627 10 6 0 2.380910 -0.790914 -0.506391 11 6 0 2.376667 0.769781 -0.537269 12 1 0 1.082386 -2.416254 0.263309 13 1 0 0.260860 -1.197878 2.200830 14 1 0 0.278719 1.254899 2.176823 15 1 0 1.105917 2.423336 0.213115 16 1 0 0.050380 1.328322 -1.836670 17 8 0 -1.872185 2.235844 0.016409 18 8 0 -1.866216 -2.243193 0.008243 19 1 0 0.064017 -1.324507 -1.834091 20 1 0 2.356775 -1.200596 -1.507502 21 1 0 3.306440 -1.129514 -0.052501 22 1 0 2.328543 1.139635 -1.552718 23 1 0 3.309213 1.131276 -0.116980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367387 0.8949105 0.6724332 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6560416802 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005377 -0.000136 0.001719 Ang= -0.65 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610355402 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203680 -0.000044616 0.000342584 2 6 0.000053148 -0.000063987 -0.000134666 3 6 0.000111868 0.000065043 -0.000063742 4 6 -0.000327897 0.000100420 0.000609989 5 6 0.000876158 0.000086756 -0.000285653 6 6 -0.000328668 -0.000093454 0.000276467 7 8 0.000038229 -0.000035035 -0.000194312 8 6 0.000156189 0.000116968 -0.000203479 9 6 -0.000065075 -0.000449129 0.000112730 10 6 0.000127179 -0.000205585 -0.000275053 11 6 0.000095499 0.000180746 -0.000168572 12 1 -0.000045634 -0.000058010 -0.000033712 13 1 -0.000035526 -0.000061088 0.000045603 14 1 -0.000040526 0.000068706 0.000060272 15 1 0.000125096 0.000038271 0.000010127 16 1 -0.000190530 0.000231325 -0.000055826 17 8 0.000076068 -0.000047796 -0.000102007 18 8 -0.000082229 0.000122422 0.000122952 19 1 -0.000035219 0.000017875 -0.000002477 20 1 0.000017114 -0.000251120 0.000137928 21 1 -0.000067601 -0.000138638 -0.000052641 22 1 -0.000104428 0.000172059 -0.000068615 23 1 -0.000149536 0.000247868 -0.000077899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876158 RMS 0.000198690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650105 RMS 0.000085695 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 25 29 30 31 32 33 34 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 --- -0.02238 0.00081 0.00607 0.01012 0.01499 Eigenvalues --- 0.01834 0.02040 0.02182 0.02271 0.02429 Eigenvalues --- 0.02608 0.03462 0.03767 0.03808 0.04073 Eigenvalues --- 0.04329 0.04600 0.04743 0.04997 0.05358 Eigenvalues --- 0.05852 0.06042 0.06525 0.06552 0.07101 Eigenvalues --- 0.07526 0.08454 0.08576 0.09026 0.09786 Eigenvalues --- 0.10570 0.11405 0.11788 0.13540 0.15229 Eigenvalues --- 0.15655 0.17480 0.21227 0.24295 0.25004 Eigenvalues --- 0.25755 0.27993 0.29996 0.30770 0.32086 Eigenvalues --- 0.33319 0.35285 0.35405 0.35555 0.35716 Eigenvalues --- 0.36423 0.36427 0.36710 0.36987 0.36989 Eigenvalues --- 0.37358 0.37565 0.38140 0.42249 0.42688 Eigenvalues --- 0.45483 1.11266 1.114991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D72 D66 D75 1 0.41234 0.36419 0.21340 0.18407 -0.18406 D4 D86 D65 D78 D34 1 -0.18346 -0.17373 0.16542 -0.16162 0.15705 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06968 -0.06761 0.00030 -0.02238 2 R2 -0.31446 0.41234 -0.00015 0.00081 3 R3 0.01910 -0.01078 0.00008 0.00607 4 R4 0.00275 0.00008 0.00020 0.01012 5 R5 -0.04919 0.07763 0.00002 0.01499 6 R6 -0.00063 0.00184 0.00004 0.01834 7 R7 0.06818 -0.05888 0.00002 0.02040 8 R8 -0.00064 -0.00021 -0.00006 0.02182 9 R9 -0.31962 0.36419 0.00000 0.02271 10 R10 0.02289 -0.01592 0.00009 0.02429 11 R11 0.00272 0.00058 -0.00015 0.02608 12 R12 -0.02820 0.12556 0.00005 0.03462 13 R13 0.01375 -0.00331 -0.00005 0.03767 14 R14 0.08371 -0.03609 0.00001 0.03808 15 R15 0.01336 -0.00534 0.00003 0.04073 16 R16 -0.00463 -0.00599 -0.00007 0.04329 17 R17 -0.00059 0.00561 0.00010 0.04600 18 R18 -0.00309 -0.00298 -0.00002 0.04743 19 R19 0.01625 0.00797 0.00009 0.04997 20 R20 -0.00059 0.00324 0.00004 0.05358 21 R21 0.00789 -0.00333 -0.00002 0.05852 22 R22 0.10197 0.09403 0.00006 0.06042 23 R23 0.00386 -0.00426 -0.00005 0.06525 24 R24 0.01175 -0.00304 -0.00008 0.06552 25 R25 -0.00147 0.00220 -0.00004 0.07101 26 R26 0.00092 0.00360 -0.00009 0.07526 27 R27 -0.00188 -0.00108 0.00020 0.08454 28 A1 0.04155 -0.03745 -0.00029 0.08576 29 A2 -0.03989 0.03593 0.00008 0.09026 30 A3 -0.01809 0.00038 0.00015 0.09786 31 A4 0.07693 -0.04910 0.00015 0.10570 32 A5 0.03662 -0.06123 -0.00017 0.11405 33 A6 -0.00351 0.02256 -0.00002 0.11788 34 A7 -0.01510 0.01513 -0.00003 0.13540 35 A8 0.00475 -0.01267 0.00003 0.15229 36 A9 0.02169 -0.01596 0.00017 0.15655 37 A10 -0.01668 0.00299 -0.00009 0.17480 38 A11 0.02267 -0.01594 -0.00010 0.21227 39 A12 0.00498 -0.00147 -0.00021 0.24295 40 A13 0.05000 -0.03788 -0.00007 0.25004 41 A14 -0.04002 0.02995 0.00011 0.25755 42 A15 -0.01445 0.00462 -0.00051 0.27993 43 A16 0.05816 -0.05447 0.00045 0.29996 44 A17 0.06082 -0.03181 -0.00009 0.30770 45 A18 0.03790 -0.03700 -0.00011 0.32086 46 A19 -0.00506 0.00828 -0.00030 0.33319 47 A20 0.05233 -0.01769 -0.00019 0.35285 48 A21 0.03622 -0.03140 0.00007 0.35405 49 A22 0.02161 -0.08394 -0.00002 0.35555 50 A23 0.00354 0.00639 0.00000 0.35716 51 A24 0.13916 -0.10969 -0.00004 0.36423 52 A25 -0.01197 0.02806 -0.00003 0.36427 53 A26 0.00578 -0.00174 -0.00025 0.36710 54 A27 -0.06584 0.05205 0.00000 0.36987 55 A28 0.01225 -0.02688 0.00000 0.36989 56 A29 -0.01037 -0.00258 -0.00007 0.37358 57 A30 -0.00182 0.02966 0.00009 0.37565 58 A31 0.01028 0.02283 -0.00014 0.38140 59 A32 0.01491 -0.01360 -0.00004 0.42249 60 A33 -0.00311 0.02738 0.00009 0.42688 61 A34 -0.01181 -0.01421 -0.00029 0.45483 62 A35 0.00979 -0.04150 0.00007 1.11266 63 A36 0.02843 -0.04546 0.00010 1.11499 64 A37 0.13647 -0.08339 0.000001000.00000 65 A38 -0.01962 -0.00495 0.000001000.00000 66 A39 -0.07702 0.03283 0.000001000.00000 67 A40 0.00245 -0.02385 0.000001000.00000 68 A41 0.02401 0.04493 0.000001000.00000 69 A42 0.03492 -0.05227 0.000001000.00000 70 A43 0.09286 -0.05055 0.000001000.00000 71 A44 -0.02082 0.01593 0.000001000.00000 72 A45 -0.00447 0.02451 0.000001000.00000 73 A46 0.01015 -0.00771 0.000001000.00000 74 A47 0.01133 -0.01015 0.000001000.00000 75 A48 0.00495 -0.01799 0.000001000.00000 76 A49 0.00010 -0.00664 0.000001000.00000 77 A50 -0.00760 0.01165 0.000001000.00000 78 A51 -0.00626 -0.00264 0.000001000.00000 79 A52 0.00708 0.00597 0.000001000.00000 80 A53 -0.00056 -0.01568 0.000001000.00000 81 A54 0.00363 0.00992 0.000001000.00000 82 A55 0.00492 -0.00913 0.000001000.00000 83 A56 -0.14628 0.12478 0.000001000.00000 84 A57 -0.08621 0.07030 0.000001000.00000 85 D1 0.02606 -0.04856 0.000001000.00000 86 D2 0.07987 -0.11118 0.000001000.00000 87 D3 0.13270 -0.12083 0.000001000.00000 88 D4 0.18651 -0.18346 0.000001000.00000 89 D5 -0.03744 0.04649 0.000001000.00000 90 D6 0.01637 -0.01614 0.000001000.00000 91 D7 -0.00579 0.01169 0.000001000.00000 92 D8 0.00294 0.04141 0.000001000.00000 93 D9 -0.03208 0.00385 0.000001000.00000 94 D10 0.01264 -0.00899 0.000001000.00000 95 D11 0.02137 0.02072 0.000001000.00000 96 D12 -0.01365 -0.01683 0.000001000.00000 97 D13 -0.00491 -0.01272 0.000001000.00000 98 D14 0.00382 0.01700 0.000001000.00000 99 D15 -0.03120 -0.02056 0.000001000.00000 100 D16 -0.14724 0.12934 0.000001000.00000 101 D17 -0.14311 0.11193 0.000001000.00000 102 D18 -0.14665 0.11151 0.000001000.00000 103 D19 -0.05960 0.06256 0.000001000.00000 104 D20 -0.05547 0.04516 0.000001000.00000 105 D21 -0.05901 0.04474 0.000001000.00000 106 D22 0.02179 -0.02877 0.000001000.00000 107 D23 0.02592 -0.04617 0.000001000.00000 108 D24 0.02238 -0.04660 0.000001000.00000 109 D25 0.01342 0.00532 0.000001000.00000 110 D26 0.06229 -0.05813 0.000001000.00000 111 D27 -0.03765 0.06715 0.000001000.00000 112 D28 0.01122 0.00370 0.000001000.00000 113 D29 -0.03882 0.03740 0.000001000.00000 114 D30 -0.13190 0.09117 0.000001000.00000 115 D31 0.03233 -0.02808 0.000001000.00000 116 D32 -0.04727 0.04995 0.000001000.00000 117 D33 -0.09051 0.10328 0.000001000.00000 118 D34 -0.18359 0.15705 0.000001000.00000 119 D35 -0.01937 0.03781 0.000001000.00000 120 D36 -0.09896 0.11583 0.000001000.00000 121 D37 0.00324 -0.01732 0.000001000.00000 122 D38 0.00726 -0.01740 0.000001000.00000 123 D39 0.02187 -0.03127 0.000001000.00000 124 D40 -0.01719 0.00066 0.000001000.00000 125 D41 -0.01317 0.00058 0.000001000.00000 126 D42 0.00144 -0.01329 0.000001000.00000 127 D43 -0.00407 -0.00311 0.000001000.00000 128 D44 -0.00005 -0.00319 0.000001000.00000 129 D45 0.01455 -0.01706 0.000001000.00000 130 D46 0.10135 -0.06610 0.000001000.00000 131 D47 0.09015 -0.08004 0.000001000.00000 132 D48 0.09673 -0.08887 0.000001000.00000 133 D49 0.01324 -0.00796 0.000001000.00000 134 D50 0.00204 -0.02189 0.000001000.00000 135 D51 0.00863 -0.03073 0.000001000.00000 136 D52 -0.06057 0.04911 0.000001000.00000 137 D53 -0.07178 0.03517 0.000001000.00000 138 D54 -0.06519 0.02634 0.000001000.00000 139 D55 0.00997 0.00188 0.000001000.00000 140 D56 -0.00123 -0.01206 0.000001000.00000 141 D57 0.00535 -0.02089 0.000001000.00000 142 D58 0.02210 -0.03337 0.000001000.00000 143 D59 0.02475 -0.02324 0.000001000.00000 144 D60 0.00100 -0.00446 0.000001000.00000 145 D61 -0.03642 -0.01166 0.000001000.00000 146 D62 -0.03080 0.00699 0.000001000.00000 147 D63 -0.02693 -0.03080 0.000001000.00000 148 D64 -0.02131 -0.01215 0.000001000.00000 149 D65 -0.21155 0.16542 0.000001000.00000 150 D66 -0.20592 0.18407 0.000001000.00000 151 D67 0.00028 0.00154 0.000001000.00000 152 D68 0.02847 -0.06751 0.000001000.00000 153 D69 -0.15358 0.13269 0.000001000.00000 154 D70 -0.02070 0.08224 0.000001000.00000 155 D71 0.00749 0.01320 0.000001000.00000 156 D72 -0.17456 0.21340 0.000001000.00000 157 D73 -0.02599 0.11750 0.000001000.00000 158 D74 0.15812 -0.11502 0.000001000.00000 159 D75 0.18631 -0.18406 0.000001000.00000 160 D76 0.00425 0.01614 0.000001000.00000 161 D77 0.15283 -0.07976 0.000001000.00000 162 D78 0.10679 -0.16162 0.000001000.00000 163 D79 -0.09808 0.06547 0.000001000.00000 164 D80 0.03541 0.03602 0.000001000.00000 165 D81 0.03049 0.01965 0.000001000.00000 166 D82 -0.03070 -0.02692 0.000001000.00000 167 D83 -0.03164 -0.08109 0.000001000.00000 168 D84 0.03195 -0.05353 0.000001000.00000 169 D85 0.01460 0.00886 0.000001000.00000 170 D86 0.20981 -0.17373 0.000001000.00000 171 D87 0.03618 -0.13190 0.000001000.00000 172 D88 0.03294 0.00707 0.000001000.00000 173 D89 0.01559 0.06947 0.000001000.00000 174 D90 0.21080 -0.11312 0.000001000.00000 175 D91 0.03717 -0.07130 0.000001000.00000 176 D92 -0.01198 -0.00209 0.000001000.00000 177 D93 -0.02518 0.12629 0.000001000.00000 178 D94 -0.14393 0.07566 0.000001000.00000 179 D95 0.03122 -0.03603 0.000001000.00000 180 D96 0.04565 -0.02929 0.000001000.00000 181 D97 0.03775 -0.01506 0.000001000.00000 182 D98 0.01831 0.00054 0.000001000.00000 183 D99 0.03274 0.00728 0.000001000.00000 184 D100 0.02484 0.02151 0.000001000.00000 185 D101 0.02804 -0.02443 0.000001000.00000 186 D102 0.04247 -0.01769 0.000001000.00000 187 D103 0.03457 -0.00346 0.000001000.00000 188 D104 -0.04300 0.03718 0.000001000.00000 189 D105 -0.02093 0.00565 0.000001000.00000 190 D106 -0.03320 0.03694 0.000001000.00000 RFO step: Lambda0=4.141331422D-06 Lambda=-3.87340476D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01360727 RMS(Int)= 0.00011509 Iteration 2 RMS(Cart)= 0.00013380 RMS(Int)= 0.00004367 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58914 -0.00009 0.00000 0.00130 0.00130 2.59044 R2 4.23098 0.00020 0.00000 -0.01272 -0.01273 4.21826 R3 2.86732 0.00009 0.00000 0.00085 0.00085 2.86817 R4 2.02968 -0.00007 0.00000 -0.00015 -0.00015 2.02953 R5 2.63991 -0.00021 0.00000 -0.00227 -0.00226 2.63766 R6 2.02612 0.00000 0.00000 0.00001 0.00001 2.02613 R7 2.59022 -0.00006 0.00000 0.00013 0.00014 2.59036 R8 2.02618 0.00000 0.00000 0.00003 0.00003 2.02621 R9 4.20974 0.00022 0.00000 0.00385 0.00379 4.21353 R10 2.86746 0.00032 0.00000 0.00137 0.00143 2.86889 R11 2.02976 -0.00003 0.00000 -0.00016 -0.00016 2.02961 R12 4.63929 0.00016 0.00000 0.01491 0.01491 4.65420 R13 2.79946 -0.00005 0.00000 -0.00108 -0.00108 2.79838 R14 2.58871 -0.00024 0.00000 -0.00020 -0.00027 2.58844 R15 2.01294 -0.00012 0.00000 -0.00007 -0.00003 2.01291 R16 2.63381 -0.00002 0.00000 0.00117 0.00118 2.63500 R17 2.25194 0.00004 0.00000 -0.00002 -0.00002 2.25192 R18 2.63489 0.00004 0.00000 0.00009 0.00010 2.63499 R19 2.79749 -0.00002 0.00000 0.00030 0.00030 2.79779 R20 2.25203 0.00012 0.00000 0.00008 0.00008 2.25211 R21 2.01252 0.00002 0.00000 0.00026 0.00026 2.01279 R22 5.25875 -0.00005 0.00000 -0.04025 -0.04030 5.21845 R23 2.94988 -0.00065 0.00000 -0.00196 -0.00192 2.94795 R24 2.04462 -0.00022 0.00000 -0.00028 -0.00016 2.04445 R25 2.05039 0.00000 0.00000 -0.00012 -0.00012 2.05028 R26 2.04427 -0.00003 0.00000 -0.00027 -0.00027 2.04400 R27 2.05012 0.00006 0.00000 0.00025 0.00025 2.05038 A1 1.70775 0.00005 0.00000 -0.00001 0.00000 1.70775 A2 2.09526 0.00006 0.00000 0.00319 0.00320 2.09847 A3 2.08065 0.00000 0.00000 -0.00068 -0.00068 2.07997 A4 1.63952 -0.00006 0.00000 -0.00184 -0.00192 1.63761 A5 1.71590 -0.00001 0.00000 0.00209 0.00213 1.71803 A6 2.03679 -0.00005 0.00000 -0.00259 -0.00260 2.03419 A7 2.07487 -0.00001 0.00000 0.00009 0.00006 2.07493 A8 2.09514 0.00008 0.00000 0.00003 0.00005 2.09520 A9 2.08560 -0.00006 0.00000 -0.00002 -0.00001 2.08560 A10 2.07549 -0.00006 0.00000 -0.00094 -0.00097 2.07452 A11 2.08576 -0.00005 0.00000 -0.00012 -0.00011 2.08565 A12 2.09360 0.00012 0.00000 0.00195 0.00196 2.09557 A13 1.70734 0.00006 0.00000 0.00311 0.00315 1.71049 A14 2.09832 0.00004 0.00000 -0.00173 -0.00175 2.09658 A15 2.07969 -0.00001 0.00000 -0.00042 -0.00043 2.07926 A16 2.15331 0.00002 0.00000 0.00270 0.00264 2.15595 A17 1.63940 -0.00005 0.00000 -0.00008 -0.00015 1.63925 A18 1.71870 -0.00005 0.00000 -0.00217 -0.00216 1.71655 A19 2.03381 -0.00001 0.00000 0.00176 0.00180 2.03561 A20 1.44733 -0.00006 0.00000 -0.00707 -0.00707 1.44026 A21 1.44419 0.00000 0.00000 0.00606 0.00610 1.45029 A22 1.65338 -0.00003 0.00000 -0.00614 -0.00607 1.64731 A23 1.87984 -0.00007 0.00000 -0.00144 -0.00156 1.87828 A24 1.55600 0.00001 0.00000 0.00628 0.00631 1.56230 A25 1.88716 0.00008 0.00000 0.00038 0.00038 1.88754 A26 2.10012 0.00001 0.00000 0.00383 0.00383 2.10395 A27 2.21754 -0.00005 0.00000 -0.00388 -0.00387 2.21367 A28 1.85257 -0.00009 0.00000 -0.00043 -0.00045 1.85212 A29 2.29199 -0.00002 0.00000 0.00042 0.00043 2.29242 A30 2.13855 0.00011 0.00000 0.00004 0.00004 2.13860 A31 1.93154 0.00007 0.00000 0.00095 0.00095 1.93249 A32 1.85238 -0.00011 0.00000 -0.00093 -0.00096 1.85142 A33 2.13823 0.00005 0.00000 0.00028 0.00030 2.13853 A34 2.29254 0.00006 0.00000 0.00062 0.00063 2.29318 A35 1.87650 -0.00001 0.00000 0.00155 0.00149 1.87799 A36 1.63964 0.00002 0.00000 0.01111 0.01116 1.65080 A37 1.56064 -0.00002 0.00000 -0.00281 -0.00282 1.55783 A38 1.88846 0.00006 0.00000 0.00071 0.00074 1.88920 A39 2.21675 -0.00002 0.00000 -0.00145 -0.00147 2.21528 A40 1.75879 -0.00004 0.00000 -0.01509 -0.01525 1.74354 A41 2.10427 -0.00004 0.00000 -0.00290 -0.00294 2.10133 A42 2.42914 0.00000 0.00000 0.02136 0.02143 2.45057 A43 0.93924 0.00000 0.00000 0.00439 0.00456 0.94380 A44 1.96307 0.00006 0.00000 -0.00037 -0.00050 1.96257 A45 1.93163 0.00004 0.00000 -0.00127 -0.00127 1.93036 A46 1.86305 0.00005 0.00000 0.00259 0.00263 1.86568 A47 1.93929 -0.00007 0.00000 -0.00009 0.00000 1.93928 A48 1.89927 -0.00011 0.00000 -0.00092 -0.00089 1.89838 A49 1.86286 0.00003 0.00000 0.00020 0.00017 1.86303 A50 1.96325 -0.00004 0.00000 -0.00029 -0.00040 1.96285 A51 1.92971 0.00013 0.00000 0.00271 0.00275 1.93246 A52 1.86389 0.00018 0.00000 0.00132 0.00134 1.86523 A53 1.93962 -0.00008 0.00000 -0.00132 -0.00129 1.93832 A54 1.89985 -0.00016 0.00000 -0.00266 -0.00261 1.89724 A55 1.86290 -0.00002 0.00000 0.00026 0.00024 1.86314 A56 1.13684 0.00004 0.00000 -0.00476 -0.00479 1.13205 A57 1.38152 0.00009 0.00000 0.01142 0.01135 1.39287 D1 -1.13174 -0.00001 0.00000 0.00085 0.00092 -1.13082 D2 1.75857 0.00002 0.00000 0.00133 0.00138 1.75995 D3 0.59956 -0.00004 0.00000 -0.00059 -0.00060 0.59896 D4 -2.79332 -0.00001 0.00000 -0.00011 -0.00013 -2.79346 D5 -2.94932 -0.00003 0.00000 -0.00142 -0.00141 -2.95073 D6 -0.05902 0.00000 0.00000 -0.00094 -0.00094 -0.05996 D7 0.96773 0.00003 0.00000 0.01814 0.01817 0.98590 D8 -0.96071 -0.00004 0.00000 0.01306 0.01299 -0.94772 D9 -3.06560 0.00000 0.00000 0.01584 0.01582 -3.04978 D10 -1.14543 -0.00002 0.00000 0.01526 0.01528 -1.13015 D11 -3.07388 -0.00009 0.00000 0.01017 0.01010 -3.06377 D12 1.10441 -0.00006 0.00000 0.01296 0.01294 1.11735 D13 3.08308 0.00004 0.00000 0.01795 0.01800 3.10108 D14 1.15464 -0.00003 0.00000 0.01287 0.01282 1.16746 D15 -0.95025 0.00001 0.00000 0.01566 0.01565 -0.93460 D16 -0.57839 0.00004 0.00000 0.01885 0.01887 -0.55952 D17 -2.75906 0.00005 0.00000 0.02022 0.02022 -2.73884 D18 1.50340 -0.00004 0.00000 0.01918 0.01919 1.52259 D19 1.19164 0.00007 0.00000 0.01833 0.01830 1.20994 D20 -0.98903 0.00008 0.00000 0.01969 0.01965 -0.96938 D21 -3.00975 0.00000 0.00000 0.01865 0.01862 -2.99113 D22 2.96058 0.00002 0.00000 0.01927 0.01927 2.97985 D23 0.77991 0.00003 0.00000 0.02064 0.02062 0.80053 D24 -1.24081 -0.00005 0.00000 0.01960 0.01959 -1.22123 D25 0.00705 -0.00001 0.00000 -0.00762 -0.00761 -0.00056 D26 2.89518 0.00005 0.00000 -0.00342 -0.00343 2.89175 D27 -2.88465 -0.00006 0.00000 -0.00810 -0.00808 -2.89274 D28 0.00347 0.00000 0.00000 -0.00390 -0.00390 -0.00043 D29 1.13215 0.00004 0.00000 -0.00052 -0.00057 1.13159 D30 -0.59947 0.00005 0.00000 -0.00193 -0.00190 -0.60137 D31 2.95252 0.00001 0.00000 -0.00130 -0.00131 2.95121 D32 1.18610 0.00001 0.00000 -0.01127 -0.01130 1.17480 D33 -1.75482 0.00000 0.00000 -0.00443 -0.00446 -1.75928 D34 2.79675 0.00002 0.00000 -0.00584 -0.00580 2.79095 D35 0.06556 -0.00002 0.00000 -0.00521 -0.00521 0.06035 D36 -1.70087 -0.00002 0.00000 -0.01518 -0.01520 -1.71607 D37 0.93685 0.00004 0.00000 0.01643 0.01643 0.95329 D38 -0.99592 -0.00002 0.00000 0.01861 0.01859 -0.97733 D39 3.03762 0.00004 0.00000 0.02063 0.02062 3.05823 D40 3.05306 0.00008 0.00000 0.01515 0.01514 3.06819 D41 1.12028 0.00002 0.00000 0.01734 0.01729 1.13757 D42 -1.12937 0.00009 0.00000 0.01936 0.01932 -1.11005 D43 -1.17809 0.00005 0.00000 0.01660 0.01661 -1.16148 D44 -3.11086 -0.00002 0.00000 0.01879 0.01877 -3.09209 D45 0.92268 0.00005 0.00000 0.02081 0.02079 0.94347 D46 0.54972 -0.00001 0.00000 0.02013 0.02013 0.56986 D47 2.72949 -0.00005 0.00000 0.02026 0.02024 2.74973 D48 -1.53343 0.00009 0.00000 0.02271 0.02270 -1.51073 D49 -1.22033 -0.00006 0.00000 0.01685 0.01686 -1.20347 D50 0.95944 -0.00010 0.00000 0.01699 0.01697 0.97641 D51 2.97970 0.00004 0.00000 0.01943 0.01943 2.99913 D52 -2.99188 0.00002 0.00000 0.01905 0.01907 -2.97280 D53 -0.81211 -0.00002 0.00000 0.01918 0.01918 -0.79293 D54 1.20816 0.00013 0.00000 0.02162 0.02164 1.22980 D55 -1.62669 -0.00001 0.00000 0.02177 0.02182 -1.60487 D56 0.55308 -0.00005 0.00000 0.02190 0.02193 0.57501 D57 2.57335 0.00009 0.00000 0.02435 0.02439 2.59774 D58 -0.12344 0.00005 0.00000 0.02436 0.02437 -0.09907 D59 2.00087 0.00006 0.00000 0.01801 0.01798 2.01886 D60 -2.22279 0.00006 0.00000 0.02005 0.02002 -2.20276 D61 -1.83766 -0.00002 0.00000 0.00174 0.00180 -1.83586 D62 1.29130 0.00008 0.00000 0.00472 0.00478 1.29608 D63 0.08881 -0.00008 0.00000 -0.00206 -0.00209 0.08672 D64 -3.06541 0.00002 0.00000 0.00092 0.00089 -3.06453 D65 2.84351 -0.00001 0.00000 -0.00234 -0.00234 2.84117 D66 -0.31072 0.00009 0.00000 0.00064 0.00064 -0.31008 D67 0.01610 -0.00001 0.00000 -0.02106 -0.02106 -0.00496 D68 1.76758 0.00003 0.00000 -0.00774 -0.00768 1.75990 D69 -1.78121 0.00003 0.00000 -0.01787 -0.01780 -1.79900 D70 -1.75160 0.00001 0.00000 -0.01374 -0.01379 -1.76539 D71 -0.00012 0.00006 0.00000 -0.00042 -0.00041 -0.00052 D72 2.73428 0.00006 0.00000 -0.01055 -0.01052 2.72376 D73 -2.63317 0.00003 0.00000 -0.01651 -0.01644 -2.64961 D74 1.81036 -0.00009 0.00000 -0.01575 -0.01582 1.79454 D75 -2.72134 -0.00004 0.00000 -0.00243 -0.00244 -2.72378 D76 0.01306 -0.00004 0.00000 -0.01256 -0.01255 0.00050 D77 0.92879 -0.00007 0.00000 -0.01851 -0.01847 0.91032 D78 1.65783 -0.00003 0.00000 -0.00330 -0.00318 1.65465 D79 -1.94979 0.00010 0.00000 -0.00211 -0.00196 -1.95174 D80 -0.14856 0.00008 0.00000 0.00380 0.00384 -0.14472 D81 3.00429 -0.00001 0.00000 0.00115 0.00118 3.00547 D82 0.14848 -0.00004 0.00000 -0.00411 -0.00414 0.14434 D83 -3.00048 -0.00008 0.00000 -0.00740 -0.00744 -3.00792 D84 1.82939 0.00000 0.00000 0.00869 0.00869 1.83809 D85 -0.08858 -0.00001 0.00000 0.00273 0.00273 -0.08584 D86 -2.85409 -0.00001 0.00000 0.01177 0.01174 -2.84235 D87 2.23216 0.00002 0.00000 0.00408 0.00400 2.23616 D88 -1.30393 0.00004 0.00000 0.01239 0.01241 -1.29152 D89 3.06129 0.00004 0.00000 0.00643 0.00645 3.06774 D90 0.29578 0.00003 0.00000 0.01546 0.01546 0.31124 D91 -0.90116 0.00007 0.00000 0.00778 0.00771 -0.89344 D92 1.20592 0.00004 0.00000 0.02293 0.02286 1.22878 D93 -1.14960 -0.00002 0.00000 0.01856 0.01867 -1.13093 D94 -2.83768 0.00004 0.00000 0.03140 0.03137 -2.80631 D95 0.01956 -0.00002 0.00000 -0.02618 -0.02618 -0.00661 D96 -2.15477 -0.00010 0.00000 -0.02853 -0.02850 -2.18327 D97 2.08164 0.00007 0.00000 -0.02646 -0.02645 2.05519 D98 2.19603 0.00003 0.00000 -0.02820 -0.02823 2.16780 D99 0.02170 -0.00005 0.00000 -0.03055 -0.03055 -0.00886 D100 -2.02508 0.00012 0.00000 -0.02848 -0.02850 -2.05358 D101 -2.04098 -0.00004 0.00000 -0.02857 -0.02856 -2.06954 D102 2.06788 -0.00012 0.00000 -0.03092 -0.03089 2.03699 D103 0.02110 0.00005 0.00000 -0.02884 -0.02884 -0.00774 D104 0.75160 -0.00001 0.00000 -0.00968 -0.00972 0.74188 D105 -1.44248 -0.00007 0.00000 -0.00819 -0.00812 -1.45060 D106 2.77245 0.00008 0.00000 -0.00715 -0.00715 2.76529 Item Value Threshold Converged? Maximum Force 0.000650 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.059074 0.001800 NO RMS Displacement 0.013606 0.001200 NO Predicted change in Energy=-1.780960D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.713699 1.568836 -0.150679 2 6 0 -2.635423 0.865386 1.023259 3 6 0 -2.706238 -0.527946 0.980364 4 6 0 -2.852370 -1.145935 -0.234426 5 6 0 -0.899214 -0.544157 -1.125846 6 6 0 -0.092837 -1.087487 -0.008962 7 8 0 0.337882 0.014223 0.729287 8 6 0 0.028694 1.202456 0.068384 9 6 0 -0.825932 0.822837 -1.079421 10 6 0 -3.589340 1.068076 -1.284748 11 6 0 -3.673178 -0.489012 -1.329645 12 1 0 -2.484347 2.618042 -0.148579 13 1 0 -2.295297 1.349401 1.917472 14 1 0 -2.419305 -1.097961 1.841998 15 1 0 -2.730835 -2.211216 -0.297120 16 1 0 -1.114587 -1.143472 -1.979693 17 8 0 0.181871 -2.207416 0.291645 18 8 0 0.417252 2.264587 0.444164 19 1 0 -0.973094 1.499409 -1.888789 20 1 0 -3.251321 1.467603 -2.231626 21 1 0 -4.584062 1.466476 -1.114618 22 1 0 -3.385428 -0.865837 -2.301828 23 1 0 -4.704547 -0.786622 -1.171659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370803 0.000000 3 C 2.382396 1.395789 0.000000 4 C 2.719600 2.382068 1.370759 0.000000 5 C 2.950941 3.101595 2.775197 2.229705 0.000000 6 C 3.734307 3.368076 2.849862 2.769345 1.480838 7 O 3.536001 3.106677 3.102201 3.528797 2.298633 8 C 2.775417 2.850074 3.362417 3.729231 2.310380 9 C 2.232205 2.774407 3.098851 2.948988 1.369744 10 C 1.517769 2.505581 2.908245 2.558935 3.140275 11 C 2.558379 2.906456 2.504522 1.518150 2.781987 12 H 1.073982 2.113725 3.349774 3.782900 3.669769 13 H 2.121428 1.072182 2.138101 3.341810 3.846608 14 H 3.342041 2.138170 1.072222 2.121646 3.380159 15 H 3.782927 3.349325 2.113284 1.074023 2.611649 16 H 3.641300 3.919971 3.416747 2.462895 1.065184 17 O 4.779127 4.232554 3.411176 3.257316 2.438125 18 O 3.262018 3.407630 4.223972 4.773109 3.476645 19 H 2.460803 3.412528 3.917396 3.642312 2.182591 20 H 2.151657 3.366939 3.820499 3.313390 3.286691 21 H 2.106636 2.954492 3.448607 3.255485 4.197723 22 H 3.317574 3.823067 3.368717 2.153313 2.769056 23 H 3.248701 3.439195 2.948111 2.106673 3.813325 6 7 8 9 10 6 C 0.000000 7 O 1.394380 0.000000 8 C 2.294469 1.394377 0.000000 9 C 2.309253 2.297769 1.480525 0.000000 10 C 4.301118 4.537622 3.865126 2.781856 0.000000 11 C 3.862799 4.536633 4.303418 3.144895 1.559990 12 H 4.412454 3.938971 2.892461 2.615256 2.216817 13 H 3.807938 3.182469 2.973491 3.379004 3.465242 14 H 2.972980 3.174454 3.798727 3.842264 3.979603 15 H 2.881811 3.927227 4.404742 3.666896 3.530750 16 H 2.220561 3.284584 3.317392 2.181784 3.390914 17 O 1.191667 2.269703 3.420604 3.475331 5.237929 18 O 3.420806 2.269742 1.191767 2.438332 4.524772 19 H 3.316720 3.283101 2.218623 1.065121 2.719496 20 H 4.630846 4.874597 4.014828 2.761486 1.081877 21 H 5.283588 5.452940 4.769352 3.813010 1.084959 22 H 4.018397 4.881106 4.642410 3.301048 2.194551 23 H 4.765527 5.448030 5.281828 4.200299 2.167113 11 12 13 14 15 11 C 0.000000 12 H 3.530158 0.000000 13 H 3.977699 2.431822 0.000000 14 H 3.464439 4.216077 2.451664 0.000000 15 H 2.218130 4.837825 4.215697 2.431504 0.000000 16 H 2.719791 4.402068 4.774556 4.038524 2.565811 17 O 4.521382 5.530602 4.629321 3.224996 2.971619 18 O 5.240260 2.982542 3.219647 4.615921 5.522026 19 H 3.399546 2.561944 4.032164 4.770391 4.403612 20 H 2.195421 2.500168 4.259456 4.885569 4.188905 21 H 2.167920 2.582273 3.800753 4.472593 4.198591 22 H 1.081636 4.193547 4.888574 4.261287 2.501477 23 H 1.085013 4.191385 4.462041 3.794916 2.586469 16 17 18 19 20 16 H 0.000000 17 O 2.823430 0.000000 18 O 4.453816 4.480789 0.000000 19 H 2.648227 4.452953 2.821565 0.000000 20 H 3.383314 5.626674 4.610148 2.304098 0.000000 21 H 4.426899 6.179739 5.299050 3.693171 1.738939 22 H 2.310318 4.609941 5.639184 3.403578 2.338345 23 H 3.697035 5.294997 6.176858 4.434405 2.883908 21 22 23 21 H 0.000000 22 H 2.878519 0.000000 23 H 2.257037 1.738859 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 1.258797 -1.360078 0.312565 2 6 0 0.821019 -0.702191 1.432670 3 6 0 0.816535 0.693586 1.436254 4 6 0 1.250775 1.359502 0.319575 5 6 0 -0.345217 0.685558 -1.084061 6 6 0 -1.456889 1.146913 -0.221380 7 8 0 -2.005219 -0.000636 0.350249 8 6 0 -1.456329 -1.147556 -0.222098 9 6 0 -0.345656 -0.684186 -1.084447 10 6 0 2.378585 -0.775160 -0.528605 11 6 0 2.377258 0.784808 -0.520389 12 1 0 1.101388 -2.419445 0.232560 13 1 0 0.279829 -1.233780 2.190364 14 1 0 0.271627 1.217863 2.196431 15 1 0 1.086815 2.418340 0.245397 16 1 0 0.058212 1.324214 -1.835047 17 8 0 -1.870297 2.239775 0.012751 18 8 0 -1.867727 -2.241014 0.013300 19 1 0 0.057229 -1.324012 -1.834640 20 1 0 2.336357 -1.159577 -1.539000 21 1 0 3.311397 -1.125728 -0.099536 22 1 0 2.343297 1.178727 -1.527171 23 1 0 3.306522 1.131222 -0.080253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364961 0.8943433 0.6721489 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5617995924 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003337 -0.000196 -0.000380 Ang= -0.39 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610363106 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000241652 0.000130263 -0.000102998 2 6 -0.000111307 0.000178739 -0.000018665 3 6 -0.000071206 -0.000115892 0.000026281 4 6 -0.000042881 -0.000244567 -0.000304214 5 6 0.000044886 -0.000230439 0.000041969 6 6 0.000179017 0.000199367 -0.000050040 7 8 -0.000098519 -0.000061861 0.000045909 8 6 -0.000197314 -0.000320381 0.000359142 9 6 -0.000040587 0.000942690 -0.000386187 10 6 0.000196050 0.000082275 -0.000000536 11 6 -0.000115590 0.000051184 0.000120337 12 1 0.000044667 0.000038337 0.000056032 13 1 0.000031837 0.000069220 -0.000043027 14 1 0.000029007 -0.000037750 -0.000075360 15 1 -0.000062057 -0.000010710 -0.000075586 16 1 -0.000100033 -0.000127804 0.000183279 17 8 -0.000006290 -0.000065318 0.000082983 18 8 0.000047831 -0.000135224 -0.000137171 19 1 -0.000104480 -0.000040194 -0.000022302 20 1 -0.000085090 -0.000090237 0.000093968 21 1 0.000023035 0.000041626 0.000070269 22 1 0.000117118 -0.000093684 0.000065467 23 1 0.000080254 -0.000159638 0.000070449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942690 RMS 0.000173917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347667 RMS 0.000068357 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 25 29 30 31 32 33 34 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02437 0.00089 0.00543 0.01047 0.01486 Eigenvalues --- 0.01832 0.02044 0.02165 0.02270 0.02457 Eigenvalues --- 0.02590 0.03457 0.03761 0.03819 0.04057 Eigenvalues --- 0.04313 0.04593 0.04747 0.05006 0.05361 Eigenvalues --- 0.05878 0.06076 0.06525 0.06547 0.07092 Eigenvalues --- 0.07527 0.08417 0.08622 0.09054 0.09790 Eigenvalues --- 0.10573 0.11389 0.11805 0.13552 0.15242 Eigenvalues --- 0.15668 0.17453 0.21265 0.24315 0.25006 Eigenvalues --- 0.25769 0.28108 0.30026 0.30775 0.32087 Eigenvalues --- 0.33300 0.35263 0.35405 0.35555 0.35717 Eigenvalues --- 0.36423 0.36427 0.36711 0.36987 0.36989 Eigenvalues --- 0.37371 0.37568 0.38155 0.42251 0.42696 Eigenvalues --- 0.45544 1.11266 1.115011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D72 D66 D75 1 0.41447 0.37654 0.21122 0.18722 -0.18317 D4 D86 D78 D65 D34 1 -0.18255 -0.16574 -0.16049 0.16005 0.15722 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06920 -0.06849 -0.00003 -0.02437 2 R2 -0.31075 0.41447 0.00003 0.00089 3 R3 0.01896 -0.01061 0.00003 0.00543 4 R4 0.00277 -0.00035 -0.00010 0.01047 5 R5 -0.04856 0.07765 0.00003 0.01486 6 R6 -0.00063 0.00197 -0.00001 0.01832 7 R7 0.06799 -0.06065 -0.00001 0.02044 8 R8 -0.00065 0.00019 0.00006 0.02165 9 R9 -0.31975 0.37654 -0.00003 0.02270 10 R10 0.02170 -0.01171 -0.00009 0.02457 11 R11 0.00274 0.00044 0.00001 0.02590 12 R12 -0.03064 0.12943 0.00002 0.03457 13 R13 0.01383 -0.00338 0.00015 0.03761 14 R14 0.08390 -0.04165 -0.00004 0.03819 15 R15 0.01369 -0.00630 -0.00014 0.04057 16 R16 -0.00509 -0.00320 -0.00002 0.04313 17 R17 -0.00058 0.00526 -0.00012 0.04593 18 R18 -0.00317 -0.00275 0.00005 0.04747 19 R19 0.01633 0.00850 -0.00013 0.05006 20 R20 -0.00060 0.00359 -0.00004 0.05361 21 R21 0.00781 -0.00279 0.00007 0.05878 22 R22 0.11116 0.10302 0.00000 0.06076 23 R23 0.00417 -0.00658 -0.00005 0.06525 24 R24 0.01103 -0.00142 0.00006 0.06547 25 R25 -0.00144 0.00233 0.00000 0.07092 26 R26 0.00097 0.00359 0.00010 0.07527 27 R27 -0.00192 -0.00095 -0.00016 0.08417 28 A1 0.04128 -0.03725 0.00017 0.08622 29 A2 -0.04027 0.03735 -0.00009 0.09054 30 A3 -0.01792 0.00140 -0.00014 0.09790 31 A4 0.07724 -0.04947 -0.00011 0.10573 32 A5 0.03598 -0.06079 0.00015 0.11389 33 A6 -0.00311 0.02004 -0.00028 0.11805 34 A7 -0.01506 0.01469 0.00010 0.13552 35 A8 0.00468 -0.01066 0.00000 0.15242 36 A9 0.02159 -0.01722 -0.00016 0.15668 37 A10 -0.01643 0.00296 -0.00003 0.17453 38 A11 0.02250 -0.01656 -0.00013 0.21265 39 A12 0.00450 0.00071 0.00017 0.24315 40 A13 0.04964 -0.03882 0.00006 0.25006 41 A14 -0.03961 0.03273 0.00005 0.25769 42 A15 -0.01463 0.00345 0.00033 0.28108 43 A16 0.05727 -0.05512 -0.00026 0.30026 44 A17 0.06048 -0.03597 0.00012 0.30775 45 A18 0.03801 -0.03639 0.00013 0.32087 46 A19 -0.00518 0.00859 0.00002 0.33300 47 A20 0.05372 -0.02412 0.00004 0.35263 48 A21 0.03494 -0.02855 -0.00002 0.35405 49 A22 0.02169 -0.08028 0.00000 0.35555 50 A23 0.00410 0.00347 0.00001 0.35717 51 A24 0.13821 -0.11381 0.00004 0.36423 52 A25 -0.01163 0.02698 0.00000 0.36427 53 A26 0.00502 0.00271 0.00015 0.36711 54 A27 -0.06513 0.05056 0.00000 0.36987 55 A28 0.01216 -0.02624 -0.00002 0.36989 56 A29 -0.01033 -0.00285 0.00017 0.37371 57 A30 -0.00179 0.02931 -0.00017 0.37568 58 A31 0.01000 0.02273 0.00009 0.38155 59 A32 0.01538 -0.01589 -0.00011 0.42251 60 A33 -0.00330 0.02828 -0.00005 0.42696 61 A34 -0.01208 -0.01312 0.00036 0.45544 62 A35 0.00913 -0.03888 -0.00016 1.11266 63 A36 0.02612 -0.03837 -0.00004 1.11501 64 A37 0.13719 -0.08491 0.000001000.00000 65 A38 -0.02040 -0.00095 0.000001000.00000 66 A39 -0.07637 0.02962 0.000001000.00000 67 A40 0.00543 -0.02100 0.000001000.00000 68 A41 0.02322 0.04259 0.000001000.00000 69 A42 0.03090 -0.05014 0.000001000.00000 70 A43 0.09001 -0.05274 0.000001000.00000 71 A44 -0.01964 0.01494 0.000001000.00000 72 A45 -0.00452 0.02634 0.000001000.00000 73 A46 0.00927 -0.00875 0.000001000.00000 74 A47 0.01066 -0.00759 0.000001000.00000 75 A48 0.00499 -0.01959 0.000001000.00000 76 A49 0.00043 -0.00762 0.000001000.00000 77 A50 -0.00794 0.01152 0.000001000.00000 78 A51 -0.00662 0.00004 0.000001000.00000 79 A52 0.00687 0.00974 0.000001000.00000 80 A53 -0.00021 -0.01649 0.000001000.00000 81 A54 0.00437 0.00558 0.000001000.00000 82 A55 0.00478 -0.01034 0.000001000.00000 83 A56 -0.14519 0.12912 0.000001000.00000 84 A57 -0.08860 0.06650 0.000001000.00000 85 D1 0.02567 -0.04842 0.000001000.00000 86 D2 0.07906 -0.11002 0.000001000.00000 87 D3 0.13276 -0.12094 0.000001000.00000 88 D4 0.18616 -0.18255 0.000001000.00000 89 D5 -0.03692 0.04568 0.000001000.00000 90 D6 0.01647 -0.01592 0.000001000.00000 91 D7 -0.00971 0.01377 0.000001000.00000 92 D8 0.00056 0.03698 0.000001000.00000 93 D9 -0.03530 0.00271 0.000001000.00000 94 D10 0.00919 -0.00840 0.000001000.00000 95 D11 0.01946 0.01482 0.000001000.00000 96 D12 -0.01639 -0.01946 0.000001000.00000 97 D13 -0.00875 -0.00959 0.000001000.00000 98 D14 0.00151 0.01363 0.000001000.00000 99 D15 -0.03434 -0.02064 0.000001000.00000 100 D16 -0.15088 0.12753 0.000001000.00000 101 D17 -0.14678 0.10620 0.000001000.00000 102 D18 -0.15018 0.10651 0.000001000.00000 103 D19 -0.06300 0.06072 0.000001000.00000 104 D20 -0.05890 0.03939 0.000001000.00000 105 D21 -0.06230 0.03970 0.000001000.00000 106 D22 0.01757 -0.03051 0.000001000.00000 107 D23 0.02167 -0.05184 0.000001000.00000 108 D24 0.01827 -0.05153 0.000001000.00000 109 D25 0.01491 0.00339 0.000001000.00000 110 D26 0.06263 -0.05394 0.000001000.00000 111 D27 -0.03575 0.06372 0.000001000.00000 112 D28 0.01196 0.00639 0.000001000.00000 113 D29 -0.03871 0.03863 0.000001000.00000 114 D30 -0.13101 0.09704 0.000001000.00000 115 D31 0.03228 -0.02704 0.000001000.00000 116 D32 -0.04530 0.04898 0.000001000.00000 117 D33 -0.08931 0.09881 0.000001000.00000 118 D34 -0.18161 0.15722 0.000001000.00000 119 D35 -0.01832 0.03315 0.000001000.00000 120 D36 -0.09590 0.10917 0.000001000.00000 121 D37 -0.00030 -0.01603 0.000001000.00000 122 D38 0.00332 -0.01600 0.000001000.00000 123 D39 0.01713 -0.02572 0.000001000.00000 124 D40 -0.02019 0.00364 0.000001000.00000 125 D41 -0.01657 0.00367 0.000001000.00000 126 D42 -0.00276 -0.00605 0.000001000.00000 127 D43 -0.00742 -0.00045 0.000001000.00000 128 D44 -0.00380 -0.00042 0.000001000.00000 129 D45 0.01001 -0.01014 0.000001000.00000 130 D46 0.09704 -0.07344 0.000001000.00000 131 D47 0.08572 -0.08648 0.000001000.00000 132 D48 0.09185 -0.09323 0.000001000.00000 133 D49 0.00971 -0.01233 0.000001000.00000 134 D50 -0.00162 -0.02538 0.000001000.00000 135 D51 0.00452 -0.03212 0.000001000.00000 136 D52 -0.06420 0.04627 0.000001000.00000 137 D53 -0.07552 0.03323 0.000001000.00000 138 D54 -0.06939 0.02649 0.000001000.00000 139 D55 0.00594 -0.00141 0.000001000.00000 140 D56 -0.00538 -0.01445 0.000001000.00000 141 D57 0.00075 -0.02120 0.000001000.00000 142 D58 0.01730 -0.02751 0.000001000.00000 143 D59 0.02045 -0.01797 0.000001000.00000 144 D60 -0.00349 0.00197 0.000001000.00000 145 D61 -0.03649 -0.01993 0.000001000.00000 146 D62 -0.03140 0.00723 0.000001000.00000 147 D63 -0.02627 -0.04106 0.000001000.00000 148 D64 -0.02118 -0.01389 0.000001000.00000 149 D65 -0.21089 0.16005 0.000001000.00000 150 D66 -0.20580 0.18722 0.000001000.00000 151 D67 0.00388 0.00070 0.000001000.00000 152 D68 0.02891 -0.05821 0.000001000.00000 153 D69 -0.15055 0.13302 0.000001000.00000 154 D70 -0.01756 0.07890 0.000001000.00000 155 D71 0.00747 0.01999 0.000001000.00000 156 D72 -0.17199 0.21122 0.000001000.00000 157 D73 -0.02255 0.11462 0.000001000.00000 158 D74 0.16075 -0.12426 0.000001000.00000 159 D75 0.18578 -0.18317 0.000001000.00000 160 D76 0.00632 0.00806 0.000001000.00000 161 D77 0.15576 -0.08855 0.000001000.00000 162 D78 0.10716 -0.16049 0.000001000.00000 163 D79 -0.09735 0.07230 0.000001000.00000 164 D80 0.03443 0.04592 0.000001000.00000 165 D81 0.02996 0.02191 0.000001000.00000 166 D82 -0.02969 -0.03311 0.000001000.00000 167 D83 -0.03002 -0.09615 0.000001000.00000 168 D84 0.02951 -0.04854 0.000001000.00000 169 D85 0.01399 0.00799 0.000001000.00000 170 D86 0.20684 -0.16574 0.000001000.00000 171 D87 0.03490 -0.11986 0.000001000.00000 172 D88 0.02978 0.02196 0.000001000.00000 173 D89 0.01426 0.07849 0.000001000.00000 174 D90 0.20711 -0.09524 0.000001000.00000 175 D91 0.03516 -0.04936 0.000001000.00000 176 D92 -0.01666 -0.00249 0.000001000.00000 177 D93 -0.02843 0.11273 0.000001000.00000 178 D94 -0.15144 0.07110 0.000001000.00000 179 D95 0.03662 -0.03109 0.000001000.00000 180 D96 0.05152 -0.02715 0.000001000.00000 181 D97 0.04318 -0.00842 0.000001000.00000 182 D98 0.02404 0.00907 0.000001000.00000 183 D99 0.03894 0.01302 0.000001000.00000 184 D100 0.03060 0.03175 0.000001000.00000 185 D101 0.03380 -0.01656 0.000001000.00000 186 D102 0.04870 -0.01261 0.000001000.00000 187 D103 0.04036 0.00612 0.000001000.00000 188 D104 -0.04013 0.03926 0.000001000.00000 189 D105 -0.01907 0.00582 0.000001000.00000 190 D106 -0.03123 0.03821 0.000001000.00000 RFO step: Lambda0=4.513389905D-08 Lambda=-8.90687987D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00299908 RMS(Int)= 0.00000589 Iteration 2 RMS(Cart)= 0.00000646 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59044 -0.00006 0.00000 -0.00014 -0.00014 2.59030 R2 4.21826 -0.00018 0.00000 -0.00147 -0.00147 4.21679 R3 2.86817 0.00000 0.00000 -0.00011 -0.00011 2.86806 R4 2.02953 0.00005 0.00000 0.00009 0.00009 2.02962 R5 2.63766 0.00027 0.00000 0.00066 0.00066 2.63832 R6 2.02613 0.00001 0.00000 0.00000 0.00000 2.02613 R7 2.59036 0.00002 0.00000 0.00010 0.00010 2.59046 R8 2.02621 -0.00003 0.00000 -0.00008 -0.00008 2.02612 R9 4.21353 -0.00002 0.00000 0.00101 0.00101 4.21454 R10 2.86889 -0.00023 0.00000 -0.00078 -0.00078 2.86810 R11 2.02961 0.00001 0.00000 0.00003 0.00003 2.02964 R12 4.65420 -0.00010 0.00000 -0.00183 -0.00183 4.65237 R13 2.79838 0.00006 0.00000 0.00010 0.00010 2.79848 R14 2.58844 0.00035 0.00000 0.00080 0.00079 2.58924 R15 2.01291 0.00000 0.00000 -0.00005 -0.00005 2.01286 R16 2.63500 -0.00011 0.00000 -0.00043 -0.00043 2.63457 R17 2.25192 0.00008 0.00000 0.00006 0.00006 2.25198 R18 2.63499 -0.00002 0.00000 -0.00033 -0.00033 2.63466 R19 2.79779 0.00001 0.00000 0.00029 0.00029 2.79808 R20 2.25211 -0.00015 0.00000 -0.00009 -0.00009 2.25202 R21 2.01279 0.00001 0.00000 -0.00007 -0.00007 2.01272 R22 5.21845 -0.00010 0.00000 0.00897 0.00897 5.22742 R23 2.94795 0.00031 0.00000 0.00050 0.00050 2.94845 R24 2.04445 -0.00003 0.00000 -0.00031 -0.00030 2.04415 R25 2.05028 0.00001 0.00000 0.00002 0.00002 2.05030 R26 2.04400 0.00000 0.00000 0.00003 0.00003 2.04403 R27 2.05038 -0.00002 0.00000 -0.00004 -0.00004 2.05033 A1 1.70775 0.00002 0.00000 0.00085 0.00085 1.70859 A2 2.09847 -0.00009 0.00000 -0.00169 -0.00169 2.09678 A3 2.07997 -0.00001 0.00000 -0.00005 -0.00005 2.07993 A4 1.63761 -0.00001 0.00000 0.00128 0.00128 1.63889 A5 1.71803 0.00001 0.00000 -0.00022 -0.00022 1.71781 A6 2.03419 0.00009 0.00000 0.00096 0.00096 2.03515 A7 2.07493 0.00003 0.00000 0.00000 0.00000 2.07493 A8 2.09520 -0.00010 0.00000 -0.00030 -0.00030 2.09489 A9 2.08560 0.00007 0.00000 0.00025 0.00025 2.08585 A10 2.07452 0.00004 0.00000 0.00045 0.00045 2.07496 A11 2.08565 0.00004 0.00000 0.00018 0.00018 2.08584 A12 2.09557 -0.00009 0.00000 -0.00070 -0.00070 2.09487 A13 1.71049 -0.00004 0.00000 -0.00118 -0.00118 1.70931 A14 2.09658 -0.00007 0.00000 0.00012 0.00012 2.09670 A15 2.07926 0.00004 0.00000 0.00060 0.00061 2.07987 A16 2.15595 -0.00003 0.00000 -0.00120 -0.00120 2.15475 A17 1.63925 0.00002 0.00000 -0.00029 -0.00030 1.63896 A18 1.71655 0.00002 0.00000 0.00117 0.00117 1.71771 A19 2.03561 0.00002 0.00000 -0.00060 -0.00060 2.03502 A20 1.44026 0.00004 0.00000 0.00138 0.00138 1.44164 A21 1.45029 0.00000 0.00000 -0.00072 -0.00072 1.44957 A22 1.64731 0.00004 0.00000 0.00122 0.00122 1.64853 A23 1.87828 -0.00001 0.00000 -0.00003 -0.00004 1.87824 A24 1.56230 -0.00004 0.00000 -0.00149 -0.00149 1.56081 A25 1.88754 -0.00002 0.00000 0.00026 0.00026 1.88780 A26 2.10395 0.00000 0.00000 -0.00114 -0.00114 2.10281 A27 2.21367 0.00003 0.00000 0.00104 0.00104 2.21471 A28 1.85212 0.00003 0.00000 0.00011 0.00011 1.85223 A29 2.29242 0.00003 0.00000 0.00015 0.00015 2.29257 A30 2.13860 -0.00006 0.00000 -0.00026 -0.00026 2.13833 A31 1.93249 0.00002 0.00000 -0.00042 -0.00042 1.93207 A32 1.85142 0.00011 0.00000 0.00081 0.00081 1.85224 A33 2.13853 -0.00003 0.00000 -0.00023 -0.00023 2.13829 A34 2.29318 -0.00008 0.00000 -0.00056 -0.00056 2.29261 A35 1.87799 0.00004 0.00000 0.00030 0.00029 1.87828 A36 1.65080 -0.00001 0.00000 -0.00307 -0.00307 1.64773 A37 1.55783 -0.00003 0.00000 0.00130 0.00131 1.55913 A38 1.88920 -0.00014 0.00000 -0.00107 -0.00107 1.88813 A39 2.21528 0.00002 0.00000 0.00027 0.00027 2.21554 A40 1.74354 0.00002 0.00000 0.00324 0.00323 1.74677 A41 2.10133 0.00013 0.00000 0.00133 0.00133 2.10266 A42 2.45057 0.00006 0.00000 -0.00444 -0.00444 2.44613 A43 0.94380 -0.00001 0.00000 -0.00001 0.00000 0.94380 A44 1.96257 0.00002 0.00000 0.00043 0.00043 1.96300 A45 1.93036 -0.00002 0.00000 0.00046 0.00046 1.93082 A46 1.86568 -0.00004 0.00000 -0.00094 -0.00094 1.86474 A47 1.93928 0.00004 0.00000 -0.00043 -0.00042 1.93886 A48 1.89838 0.00002 0.00000 0.00014 0.00014 1.89852 A49 1.86303 -0.00002 0.00000 0.00031 0.00031 1.86333 A50 1.96285 0.00006 0.00000 0.00015 0.00015 1.96300 A51 1.93246 -0.00010 0.00000 -0.00124 -0.00123 1.93123 A52 1.86523 -0.00014 0.00000 -0.00070 -0.00070 1.86453 A53 1.93832 0.00003 0.00000 0.00042 0.00042 1.93874 A54 1.89724 0.00010 0.00000 0.00118 0.00118 1.89842 A55 1.86314 0.00004 0.00000 0.00020 0.00020 1.86334 A56 1.13205 0.00003 0.00000 0.00132 0.00132 1.13337 A57 1.39287 -0.00004 0.00000 -0.00329 -0.00329 1.38958 D1 -1.13082 0.00002 0.00000 -0.00018 -0.00018 -1.13100 D2 1.75995 0.00000 0.00000 -0.00038 -0.00038 1.75957 D3 0.59896 0.00000 0.00000 0.00146 0.00145 0.60041 D4 -2.79346 -0.00002 0.00000 0.00126 0.00126 -2.79220 D5 -2.95073 0.00000 0.00000 -0.00043 -0.00043 -2.95116 D6 -0.05996 -0.00001 0.00000 -0.00062 -0.00062 -0.06058 D7 0.98590 -0.00007 0.00000 -0.00420 -0.00420 0.98170 D8 -0.94772 0.00008 0.00000 -0.00198 -0.00198 -0.94970 D9 -3.04978 -0.00005 0.00000 -0.00332 -0.00332 -3.05310 D10 -1.13015 0.00002 0.00000 -0.00287 -0.00287 -1.13302 D11 -3.06377 0.00017 0.00000 -0.00065 -0.00065 -3.06442 D12 1.11735 0.00004 0.00000 -0.00199 -0.00199 1.11536 D13 3.10108 -0.00007 0.00000 -0.00408 -0.00408 3.09699 D14 1.16746 0.00008 0.00000 -0.00186 -0.00186 1.16559 D15 -0.93460 -0.00005 0.00000 -0.00321 -0.00321 -0.93781 D16 -0.55952 -0.00001 0.00000 -0.00574 -0.00574 -0.56526 D17 -2.73884 -0.00006 0.00000 -0.00586 -0.00586 -2.74469 D18 1.52259 -0.00001 0.00000 -0.00593 -0.00593 1.51666 D19 1.20994 -0.00001 0.00000 -0.00429 -0.00429 1.20566 D20 -0.96938 -0.00006 0.00000 -0.00440 -0.00440 -0.97378 D21 -2.99113 -0.00001 0.00000 -0.00447 -0.00447 -2.99560 D22 2.97985 0.00001 0.00000 -0.00370 -0.00370 2.97615 D23 0.80053 -0.00004 0.00000 -0.00381 -0.00381 0.79672 D24 -1.22123 0.00001 0.00000 -0.00389 -0.00389 -1.22511 D25 -0.00056 -0.00001 0.00000 0.00093 0.00093 0.00037 D26 2.89175 -0.00005 0.00000 0.00051 0.00051 2.89226 D27 -2.89274 0.00003 0.00000 0.00121 0.00121 -2.89153 D28 -0.00043 -0.00001 0.00000 0.00078 0.00078 0.00036 D29 1.13159 -0.00003 0.00000 -0.00043 -0.00043 1.13115 D30 -0.60137 -0.00001 0.00000 0.00061 0.00061 -0.60076 D31 2.95121 -0.00002 0.00000 0.00039 0.00039 2.95161 D32 1.17480 -0.00002 0.00000 0.00176 0.00176 1.17656 D33 -1.75928 -0.00001 0.00000 -0.00014 -0.00014 -1.75942 D34 2.79095 0.00001 0.00000 0.00090 0.00090 2.79185 D35 0.06035 0.00001 0.00000 0.00069 0.00069 0.06104 D36 -1.71607 0.00000 0.00000 0.00206 0.00206 -1.71401 D37 0.95329 0.00000 0.00000 -0.00306 -0.00306 0.95023 D38 -0.97733 0.00001 0.00000 -0.00377 -0.00377 -0.98110 D39 3.05823 -0.00001 0.00000 -0.00428 -0.00428 3.05395 D40 3.06819 -0.00008 0.00000 -0.00319 -0.00319 3.06501 D41 1.13757 -0.00007 0.00000 -0.00390 -0.00390 1.13367 D42 -1.11005 -0.00008 0.00000 -0.00441 -0.00441 -1.11446 D43 -1.16148 -0.00004 0.00000 -0.00368 -0.00368 -1.16515 D44 -3.09209 -0.00003 0.00000 -0.00439 -0.00439 -3.09649 D45 0.94347 -0.00005 0.00000 -0.00490 -0.00491 0.93856 D46 0.56986 -0.00001 0.00000 -0.00497 -0.00497 0.56488 D47 2.74973 0.00001 0.00000 -0.00525 -0.00525 2.74448 D48 -1.51073 -0.00008 0.00000 -0.00606 -0.00606 -1.51678 D49 -1.20347 0.00004 0.00000 -0.00343 -0.00343 -1.20690 D50 0.97641 0.00006 0.00000 -0.00371 -0.00371 0.97269 D51 2.99913 -0.00003 0.00000 -0.00451 -0.00451 2.99462 D52 -2.97280 0.00001 0.00000 -0.00449 -0.00449 -2.97730 D53 -0.79293 0.00002 0.00000 -0.00477 -0.00477 -0.79770 D54 1.22980 -0.00006 0.00000 -0.00558 -0.00558 1.22422 D55 -1.60487 0.00002 0.00000 -0.00443 -0.00443 -1.60930 D56 0.57501 0.00004 0.00000 -0.00471 -0.00471 0.57030 D57 2.59774 -0.00005 0.00000 -0.00552 -0.00551 2.59222 D58 -0.09907 -0.00001 0.00000 -0.00503 -0.00503 -0.10410 D59 2.01886 -0.00007 0.00000 -0.00422 -0.00422 2.01463 D60 -2.20276 -0.00005 0.00000 -0.00497 -0.00497 -2.20774 D61 -1.83586 0.00003 0.00000 0.00110 0.00111 -1.83475 D62 1.29608 -0.00003 0.00000 -0.00029 -0.00029 1.29579 D63 0.08672 0.00004 0.00000 0.00158 0.00158 0.08830 D64 -3.06453 -0.00003 0.00000 0.00018 0.00018 -3.06435 D65 2.84117 0.00006 0.00000 0.00223 0.00223 2.84340 D66 -0.31008 -0.00001 0.00000 0.00083 0.00083 -0.30925 D67 -0.00496 0.00005 0.00000 0.00465 0.00466 -0.00031 D68 1.75990 0.00000 0.00000 0.00091 0.00091 1.76081 D69 -1.79900 0.00004 0.00000 0.00251 0.00252 -1.79649 D70 -1.76539 0.00002 0.00000 0.00320 0.00320 -1.76218 D71 -0.00052 -0.00003 0.00000 -0.00054 -0.00054 -0.00106 D72 2.72376 0.00001 0.00000 0.00106 0.00107 2.72482 D73 -2.64961 0.00000 0.00000 0.00359 0.00360 -2.64601 D74 1.79454 0.00000 0.00000 0.00314 0.00314 1.79768 D75 -2.72378 -0.00004 0.00000 -0.00061 -0.00061 -2.72439 D76 0.00050 -0.00001 0.00000 0.00100 0.00100 0.00150 D77 0.91032 -0.00001 0.00000 0.00353 0.00353 0.91385 D78 1.65465 0.00002 0.00000 0.00048 0.00049 1.65514 D79 -1.95174 0.00004 0.00000 0.00094 0.00094 -1.95080 D80 -0.14472 -0.00003 0.00000 -0.00203 -0.00203 -0.14674 D81 3.00547 0.00003 0.00000 -0.00078 -0.00078 3.00469 D82 0.14434 0.00002 0.00000 0.00177 0.00177 0.14611 D83 -3.00792 0.00004 0.00000 0.00347 0.00348 -3.00444 D84 1.83809 0.00003 0.00000 -0.00178 -0.00177 1.83631 D85 -0.08584 0.00001 0.00000 -0.00070 -0.00071 -0.08655 D86 -2.84235 0.00000 0.00000 -0.00194 -0.00194 -2.84429 D87 2.23616 -0.00013 0.00000 -0.00260 -0.00260 2.23356 D88 -1.29152 0.00000 0.00000 -0.00370 -0.00370 -1.29521 D89 3.06774 -0.00001 0.00000 -0.00263 -0.00263 3.06512 D90 0.31124 -0.00002 0.00000 -0.00386 -0.00386 0.30738 D91 -0.89344 -0.00015 0.00000 -0.00452 -0.00452 -0.89796 D92 1.22878 -0.00001 0.00000 -0.00403 -0.00404 1.22475 D93 -1.13093 0.00017 0.00000 -0.00136 -0.00136 -1.13229 D94 -2.80631 0.00001 0.00000 -0.00624 -0.00624 -2.81255 D95 -0.00661 0.00000 0.00000 0.00691 0.00692 0.00030 D96 -2.18327 0.00006 0.00000 0.00811 0.00811 -2.17516 D97 2.05519 -0.00007 0.00000 0.00690 0.00690 2.06209 D98 2.16780 0.00002 0.00000 0.00752 0.00752 2.17532 D99 -0.00886 0.00008 0.00000 0.00871 0.00871 -0.00015 D100 -2.05358 -0.00004 0.00000 0.00750 0.00750 -2.04608 D101 -2.06954 0.00004 0.00000 0.00773 0.00773 -2.06181 D102 2.03699 0.00009 0.00000 0.00892 0.00892 2.04591 D103 -0.00774 -0.00003 0.00000 0.00772 0.00772 -0.00002 D104 0.74188 0.00002 0.00000 0.00134 0.00133 0.74322 D105 -1.45060 -0.00001 0.00000 0.00074 0.00075 -1.44986 D106 2.76529 -0.00005 0.00000 0.00063 0.00063 2.76592 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.015975 0.001800 NO RMS Displacement 0.002999 0.001200 NO Predicted change in Energy=-4.438966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.711321 1.568966 -0.150506 2 6 0 -2.633705 0.864657 1.022876 3 6 0 -2.707047 -0.528867 0.979107 4 6 0 -2.853798 -1.146433 -0.235883 5 6 0 -0.898553 -0.545746 -1.124794 6 6 0 -0.092729 -1.086130 -0.006010 7 8 0 0.335160 0.017098 0.731191 8 6 0 0.027062 1.203394 0.066676 9 6 0 -0.826151 0.821826 -1.081733 10 6 0 -3.590565 1.069508 -1.282284 11 6 0 -3.672092 -0.487839 -1.331407 12 1 0 -2.480461 2.617885 -0.147726 13 1 0 -2.292048 1.347716 1.917021 14 1 0 -2.421192 -1.100073 1.840254 15 1 0 -2.734607 -2.211954 -0.299268 16 1 0 -1.112864 -1.148233 -1.976640 17 8 0 0.182524 -2.205190 0.297437 18 8 0 0.416720 2.266174 0.439319 19 1 0 -0.973966 1.496506 -1.892512 20 1 0 -3.257601 1.471896 -2.229558 21 1 0 -4.585054 1.465909 -1.106165 22 1 0 -3.379941 -0.862278 -2.303218 23 1 0 -4.703123 -0.788523 -1.177246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370730 0.000000 3 C 2.382634 1.396139 0.000000 4 C 2.720474 2.382729 1.370812 0.000000 5 C 2.950825 3.100399 2.774407 2.230240 0.000000 6 C 3.731948 3.364630 2.848799 2.771278 1.480893 7 O 3.530825 3.101224 3.100735 3.529658 2.298591 8 C 2.771200 2.847585 3.362828 3.729958 2.309947 9 C 2.231427 2.774611 3.099872 2.949722 1.370165 10 C 1.517711 2.504258 2.906767 2.558940 3.143370 11 C 2.558916 2.906913 2.504290 1.517735 2.781827 12 H 1.074028 2.113670 3.350096 3.783813 3.669559 13 H 2.121181 1.072180 2.138567 3.342355 3.844432 14 H 3.342315 2.138559 1.072178 2.121237 3.378937 15 H 3.783917 3.350191 2.113714 1.074039 2.613204 16 H 3.643212 3.919411 3.414890 2.461928 1.065158 17 O 4.776950 4.228637 3.409451 3.259548 2.438283 18 O 3.258624 3.407327 4.226292 4.774732 3.476102 19 H 2.461348 3.413715 3.918150 3.641883 2.183088 20 H 2.151813 3.366944 3.821216 3.315636 3.294919 21 H 2.105891 2.949929 3.443022 3.252532 4.199690 22 H 3.315444 3.821267 3.367137 2.152079 2.765170 23 H 3.252572 3.443260 2.949848 2.105770 3.812669 6 7 8 9 10 6 C 0.000000 7 O 1.394154 0.000000 8 C 2.293807 1.394203 0.000000 9 C 2.309845 2.298461 1.480679 0.000000 10 C 4.302384 4.535743 3.863268 2.782724 0.000000 11 C 3.863479 4.535122 4.301005 3.142760 1.560253 12 H 4.409204 3.932469 2.886941 2.614372 2.217436 13 H 3.802454 3.174737 2.970332 3.379044 3.463971 14 H 2.971637 3.174203 3.800722 3.843939 3.978035 15 H 2.886694 3.931156 4.407418 3.668553 3.530861 16 H 2.219891 3.284375 3.317337 2.182704 3.396985 17 O 1.191697 2.269362 3.419922 3.475970 5.239787 18 O 3.419912 2.269402 1.191720 2.438128 4.522638 19 H 3.317451 3.284247 2.219547 1.065084 2.720532 20 H 4.637249 4.877540 4.016689 2.766232 1.081717 21 H 5.282446 5.448250 4.766139 3.813763 1.084970 22 H 4.016596 4.876773 4.635846 3.293945 2.195101 23 H 4.766141 5.447518 5.281073 4.199198 2.168202 11 12 13 14 15 11 C 0.000000 12 H 3.530809 0.000000 13 H 3.978199 2.431462 0.000000 14 H 3.463960 4.216491 2.452395 0.000000 15 H 2.217377 4.838895 4.216520 2.431473 0.000000 16 H 2.720679 4.404418 4.772927 4.035186 2.564202 17 O 4.523327 5.527361 4.622737 3.221941 2.977542 18 O 5.238171 2.976908 3.219408 4.620388 5.525396 19 H 3.395931 2.563454 4.033859 4.771816 4.403517 20 H 2.195231 2.500253 4.259323 4.886510 4.191694 21 H 2.168264 2.583595 3.796248 4.466313 4.195464 22 H 1.081653 4.191270 4.886512 4.259591 2.500780 23 H 1.084990 4.195683 4.466687 3.795996 2.583033 16 17 18 19 20 16 H 0.000000 17 O 2.822519 0.000000 18 O 4.453612 4.479741 0.000000 19 H 2.649720 4.453752 2.822026 0.000000 20 H 3.395429 5.633927 4.610251 2.308504 0.000000 21 H 4.432558 6.178744 5.295912 3.695840 1.739018 22 H 2.308260 4.610638 5.632349 3.394298 2.338538 23 H 3.695725 5.296337 6.177156 4.431656 2.882081 21 22 23 21 H 0.000000 22 H 2.881959 0.000000 23 H 2.258641 1.738983 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 1.255691 -1.359704 0.315013 2 6 0 0.818473 -0.698612 1.433359 3 6 0 0.817163 0.697526 1.434140 4 6 0 1.252744 1.360768 0.316327 5 6 0 -0.345731 0.685643 -1.084763 6 6 0 -1.457365 1.146084 -0.221450 7 8 0 -2.003243 -0.001500 0.351904 8 6 0 -1.454744 -1.147722 -0.221792 9 6 0 -0.344884 -0.684521 -1.085543 10 6 0 2.378923 -0.777989 -0.523679 11 6 0 2.377096 0.782263 -0.523128 12 1 0 1.096264 -2.418980 0.237213 13 1 0 0.275292 -1.227679 2.191392 14 1 0 0.273262 1.224715 2.192960 15 1 0 1.091631 2.419911 0.240054 16 1 0 0.056460 1.325762 -1.835130 17 8 0 -1.871698 2.238557 0.013011 18 8 0 -1.866798 -2.241181 0.012207 19 1 0 0.058942 -1.323957 -1.835510 20 1 0 2.342063 -1.166889 -1.532396 21 1 0 3.309465 -1.126297 -0.087866 22 1 0 2.339475 1.171648 -1.531562 23 1 0 3.306860 1.132342 -0.087026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366972 0.8947240 0.6723610 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6394125774 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000587 0.000083 0.000024 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610367654 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064900 -0.000034311 -0.000079772 2 6 -0.000044519 -0.000086047 0.000070035 3 6 -0.000042971 0.000035079 0.000063216 4 6 0.000080652 0.000007025 -0.000076864 5 6 0.000105141 -0.000099204 -0.000060810 6 6 -0.000084072 0.000042432 0.000097642 7 8 -0.000091239 0.000010636 -0.000088113 8 6 0.000117758 -0.000044912 0.000032564 9 6 -0.000072661 0.000206816 0.000038849 10 6 0.000075355 -0.000009574 -0.000031242 11 6 -0.000018860 0.000044449 0.000022925 12 1 0.000022085 -0.000008725 -0.000010666 13 1 0.000023382 -0.000010797 0.000003991 14 1 0.000034667 0.000006561 0.000002435 15 1 0.000019732 0.000010365 -0.000008148 16 1 -0.000092702 -0.000028736 0.000082317 17 8 0.000009518 -0.000061897 -0.000026622 18 8 -0.000018905 0.000051561 0.000006540 19 1 -0.000044960 -0.000002051 -0.000008484 20 1 -0.000038795 -0.000043354 0.000001040 21 1 -0.000003796 0.000002230 -0.000001880 22 1 -0.000001094 0.000004959 -0.000011023 23 1 0.000001387 0.000007497 -0.000017930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206816 RMS 0.000055687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098408 RMS 0.000021208 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 25 29 30 31 32 33 34 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02580 0.00043 0.00567 0.01014 0.01477 Eigenvalues --- 0.01829 0.02043 0.02160 0.02269 0.02454 Eigenvalues --- 0.02578 0.03458 0.03752 0.03814 0.04068 Eigenvalues --- 0.04308 0.04627 0.04749 0.04998 0.05372 Eigenvalues --- 0.05869 0.06053 0.06527 0.06561 0.07094 Eigenvalues --- 0.07525 0.08396 0.08631 0.09032 0.09788 Eigenvalues --- 0.10604 0.11409 0.11797 0.13549 0.15240 Eigenvalues --- 0.15673 0.17462 0.21273 0.24313 0.25009 Eigenvalues --- 0.25775 0.28159 0.30068 0.30784 0.32088 Eigenvalues --- 0.33307 0.35266 0.35406 0.35555 0.35717 Eigenvalues --- 0.36423 0.36427 0.36723 0.36987 0.36989 Eigenvalues --- 0.37368 0.37587 0.38160 0.42268 0.42697 Eigenvalues --- 0.45637 1.11267 1.115041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D72 D66 D75 1 0.41608 0.38401 0.20856 0.18728 -0.18652 D4 D86 D65 D34 D78 1 -0.18270 -0.16287 0.16098 0.15631 -0.15540 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06932 -0.07191 -0.00002 -0.02580 2 R2 -0.31099 0.41608 -0.00002 0.00043 3 R3 0.01901 -0.01149 -0.00001 0.00567 4 R4 0.00276 -0.00004 0.00002 0.01014 5 R5 -0.04876 0.08084 0.00000 0.01477 6 R6 -0.00063 0.00196 0.00000 0.01829 7 R7 0.06804 -0.06115 0.00000 0.02043 8 R8 -0.00063 -0.00008 -0.00001 0.02160 9 R9 -0.32025 0.38401 0.00000 0.02269 10 R10 0.02207 -0.01341 -0.00002 0.02454 11 R11 0.00274 0.00068 -0.00003 0.02578 12 R12 -0.03055 0.13559 0.00000 0.03458 13 R13 0.01384 -0.00170 0.00002 0.03752 14 R14 0.08375 -0.04343 0.00000 0.03814 15 R15 0.01363 -0.00633 -0.00001 0.04068 16 R16 -0.00494 -0.00279 -0.00002 0.04308 17 R17 -0.00060 0.00488 0.00002 0.04627 18 R18 -0.00307 -0.00231 0.00000 0.04749 19 R19 0.01626 0.00839 -0.00001 0.04998 20 R20 -0.00059 0.00308 0.00003 0.05372 21 R21 0.00783 -0.00261 0.00008 0.05869 22 R22 0.10901 0.09377 0.00000 0.06053 23 R23 0.00408 -0.00273 0.00001 0.06527 24 R24 0.01130 -0.00032 0.00006 0.06561 25 R25 -0.00144 0.00249 0.00002 0.07094 26 R26 0.00096 0.00341 0.00002 0.07525 27 R27 -0.00192 -0.00092 -0.00003 0.08396 28 A1 0.04124 -0.03694 0.00000 0.08631 29 A2 -0.04013 0.03746 -0.00009 0.09032 30 A3 -0.01804 0.00101 -0.00006 0.09788 31 A4 0.07706 -0.05202 0.00004 0.10604 32 A5 0.03610 -0.05861 -0.00006 0.11409 33 A6 -0.00341 0.02065 0.00002 0.11797 34 A7 -0.01509 0.01474 0.00002 0.13549 35 A8 0.00477 -0.01200 0.00000 0.15240 36 A9 0.02159 -0.01598 0.00002 0.15673 37 A10 -0.01658 0.00465 0.00003 0.17462 38 A11 0.02253 -0.01643 -0.00005 0.21273 39 A12 0.00468 -0.00051 0.00000 0.24313 40 A13 0.04985 -0.03946 -0.00001 0.25009 41 A14 -0.03965 0.03122 0.00000 0.25775 42 A15 -0.01471 0.00446 -0.00010 0.28159 43 A16 0.05765 -0.05633 0.00001 0.30068 44 A17 0.06066 -0.03634 -0.00004 0.30784 45 A18 0.03788 -0.03596 0.00005 0.32088 46 A19 -0.00512 0.00927 -0.00006 0.33307 47 A20 0.05349 -0.02533 0.00003 0.35266 48 A21 0.03512 -0.02641 -0.00001 0.35406 49 A22 0.02179 -0.07604 0.00001 0.35555 50 A23 0.00403 0.00080 0.00001 0.35717 51 A24 0.13843 -0.11404 0.00000 0.36423 52 A25 -0.01177 0.02782 -0.00002 0.36427 53 A26 0.00528 0.00388 0.00005 0.36723 54 A27 -0.06528 0.04816 0.00001 0.36987 55 A28 0.01219 -0.02595 0.00001 0.36989 56 A29 -0.01040 -0.00096 0.00007 0.37368 57 A30 -0.00174 0.02716 -0.00005 0.37587 58 A31 0.01012 0.02066 -0.00001 0.38160 59 A32 0.01517 -0.01345 0.00011 0.42268 60 A33 -0.00324 0.02662 0.00004 0.42697 61 A34 -0.01194 -0.01376 0.00002 0.45637 62 A35 0.00917 -0.03519 0.00000 1.11267 63 A36 0.02686 -0.03892 0.00007 1.11504 64 A37 0.13691 -0.08802 0.000001000.00000 65 A38 -0.02004 -0.00220 0.000001000.00000 66 A39 -0.07661 0.02927 0.000001000.00000 67 A40 0.00485 -0.01766 0.000001000.00000 68 A41 0.02315 0.04417 0.000001000.00000 69 A42 0.03178 -0.05047 0.000001000.00000 70 A43 0.09045 -0.05733 0.000001000.00000 71 A44 -0.02001 0.01580 0.000001000.00000 72 A45 -0.00452 0.02381 0.000001000.00000 73 A46 0.00955 -0.00875 0.000001000.00000 74 A47 0.01087 -0.00483 0.000001000.00000 75 A48 0.00501 -0.02066 0.000001000.00000 76 A49 0.00029 -0.00779 0.000001000.00000 77 A50 -0.00793 0.01168 0.000001000.00000 78 A51 -0.00639 -0.00074 0.000001000.00000 79 A52 0.00700 0.00765 0.000001000.00000 80 A53 -0.00033 -0.01503 0.000001000.00000 81 A54 0.00411 0.00587 0.000001000.00000 82 A55 0.00476 -0.00946 0.000001000.00000 83 A56 -0.14549 0.13008 0.000001000.00000 84 A57 -0.08795 0.06817 0.000001000.00000 85 D1 0.02582 -0.04601 0.000001000.00000 86 D2 0.07934 -0.10755 0.000001000.00000 87 D3 0.13250 -0.12116 0.000001000.00000 88 D4 0.18603 -0.18270 0.000001000.00000 89 D5 -0.03686 0.04545 0.000001000.00000 90 D6 0.01666 -0.01609 0.000001000.00000 91 D7 -0.00879 0.01303 0.000001000.00000 92 D8 0.00086 0.03683 0.000001000.00000 93 D9 -0.03453 0.00102 0.000001000.00000 94 D10 0.00983 -0.00867 0.000001000.00000 95 D11 0.01949 0.01514 0.000001000.00000 96 D12 -0.01591 -0.02068 0.000001000.00000 97 D13 -0.00790 -0.01018 0.000001000.00000 98 D14 0.00176 0.01363 0.000001000.00000 99 D15 -0.03364 -0.02219 0.000001000.00000 100 D16 -0.14976 0.13019 0.000001000.00000 101 D17 -0.14565 0.10649 0.000001000.00000 102 D18 -0.14905 0.10834 0.000001000.00000 103 D19 -0.06226 0.06240 0.000001000.00000 104 D20 -0.05815 0.03871 0.000001000.00000 105 D21 -0.06155 0.04055 0.000001000.00000 106 D22 0.01845 -0.02768 0.000001000.00000 107 D23 0.02256 -0.05137 0.000001000.00000 108 D24 0.01917 -0.04952 0.000001000.00000 109 D25 0.01469 0.00146 0.000001000.00000 110 D26 0.06263 -0.05330 0.000001000.00000 111 D27 -0.03613 0.06212 0.000001000.00000 112 D28 0.01181 0.00737 0.000001000.00000 113 D29 -0.03863 0.03932 0.000001000.00000 114 D30 -0.13132 0.09895 0.000001000.00000 115 D31 0.03235 -0.02599 0.000001000.00000 116 D32 -0.04563 0.04705 0.000001000.00000 117 D33 -0.08941 0.09668 0.000001000.00000 118 D34 -0.18210 0.15631 0.000001000.00000 119 D35 -0.01843 0.03138 0.000001000.00000 120 D36 -0.09641 0.10442 0.000001000.00000 121 D37 0.00042 -0.01281 0.000001000.00000 122 D38 0.00414 -0.01466 0.000001000.00000 123 D39 0.01817 -0.02117 0.000001000.00000 124 D40 -0.01957 0.00523 0.000001000.00000 125 D41 -0.01584 0.00337 0.000001000.00000 126 D42 -0.00182 -0.00313 0.000001000.00000 127 D43 -0.00665 0.00178 0.000001000.00000 128 D44 -0.00293 -0.00007 0.000001000.00000 129 D45 0.01110 -0.00657 0.000001000.00000 130 D46 0.09818 -0.07312 0.000001000.00000 131 D47 0.08693 -0.08471 0.000001000.00000 132 D48 0.09322 -0.09201 0.000001000.00000 133 D49 0.01046 -0.01072 0.000001000.00000 134 D50 -0.00080 -0.02232 0.000001000.00000 135 D51 0.00549 -0.02961 0.000001000.00000 136 D52 -0.06334 0.04744 0.000001000.00000 137 D53 -0.07460 0.03584 0.000001000.00000 138 D54 -0.06831 0.02855 0.000001000.00000 139 D55 0.00677 0.00145 0.000001000.00000 140 D56 -0.00449 -0.01015 0.000001000.00000 141 D57 0.00180 -0.01744 0.000001000.00000 142 D58 0.01835 -0.02185 0.000001000.00000 143 D59 0.02145 -0.01537 0.000001000.00000 144 D60 -0.00237 0.00503 0.000001000.00000 145 D61 -0.03683 -0.01643 0.000001000.00000 146 D62 -0.03149 0.00987 0.000001000.00000 147 D63 -0.02666 -0.03865 0.000001000.00000 148 D64 -0.02132 -0.01236 0.000001000.00000 149 D65 -0.21144 0.16098 0.000001000.00000 150 D66 -0.20610 0.18728 0.000001000.00000 151 D67 0.00308 0.00072 0.000001000.00000 152 D68 0.02908 -0.05770 0.000001000.00000 153 D69 -0.15087 0.13438 0.000001000.00000 154 D70 -0.01839 0.07490 0.000001000.00000 155 D71 0.00761 0.01648 0.000001000.00000 156 D72 -0.17235 0.20856 0.000001000.00000 157 D73 -0.02339 0.10916 0.000001000.00000 158 D74 0.16027 -0.12810 0.000001000.00000 159 D75 0.18627 -0.18652 0.000001000.00000 160 D76 0.00631 0.00556 0.000001000.00000 161 D77 0.15527 -0.09384 0.000001000.00000 162 D78 0.10717 -0.15540 0.000001000.00000 163 D79 -0.09765 0.07677 0.000001000.00000 164 D80 0.03490 0.04590 0.000001000.00000 165 D81 0.03023 0.02267 0.000001000.00000 166 D82 -0.03012 -0.03496 0.000001000.00000 167 D83 -0.03076 -0.09549 0.000001000.00000 168 D84 0.03010 -0.04162 0.000001000.00000 169 D85 0.01417 0.01126 0.000001000.00000 170 D86 0.20759 -0.16287 0.000001000.00000 171 D87 0.03564 -0.11092 0.000001000.00000 172 D88 0.03073 0.02610 0.000001000.00000 173 D89 0.01480 0.07898 0.000001000.00000 174 D90 0.20822 -0.09515 0.000001000.00000 175 D91 0.03628 -0.04320 0.000001000.00000 176 D92 -0.01589 -0.00207 0.000001000.00000 177 D93 -0.02840 0.10899 0.000001000.00000 178 D94 -0.14993 0.06958 0.000001000.00000 179 D95 0.03521 -0.03417 0.000001000.00000 180 D96 0.04987 -0.03045 0.000001000.00000 181 D97 0.04176 -0.01377 0.000001000.00000 182 D98 0.02252 0.00544 0.000001000.00000 183 D99 0.03718 0.00916 0.000001000.00000 184 D100 0.02907 0.02584 0.000001000.00000 185 D101 0.03224 -0.01944 0.000001000.00000 186 D102 0.04691 -0.01572 0.000001000.00000 187 D103 0.03880 0.00095 0.000001000.00000 188 D104 -0.04064 0.04180 0.000001000.00000 189 D105 -0.01926 0.00706 0.000001000.00000 190 D106 -0.03147 0.03933 0.000001000.00000 RFO step: Lambda0=1.086587740D-08 Lambda=-1.51081526D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00365238 RMS(Int)= 0.00000804 Iteration 2 RMS(Cart)= 0.00000929 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59030 0.00009 0.00000 0.00032 0.00032 2.59063 R2 4.21679 -0.00009 0.00000 0.00025 0.00024 4.21703 R3 2.86806 0.00001 0.00000 -0.00009 -0.00008 2.86797 R4 2.02962 0.00000 0.00000 -0.00006 -0.00006 2.02956 R5 2.63832 -0.00006 0.00000 -0.00027 -0.00026 2.63806 R6 2.02613 0.00001 0.00000 0.00002 0.00002 2.02615 R7 2.59046 0.00004 0.00000 0.00021 0.00021 2.59067 R8 2.02612 0.00001 0.00000 0.00006 0.00006 2.02618 R9 4.21454 -0.00005 0.00000 -0.00229 -0.00229 4.21225 R10 2.86810 0.00002 0.00000 0.00030 0.00030 2.86841 R11 2.02964 -0.00001 0.00000 -0.00002 -0.00002 2.02962 R12 4.65237 -0.00006 0.00000 -0.00554 -0.00554 4.64683 R13 2.79848 -0.00004 0.00000 -0.00011 -0.00011 2.79837 R14 2.58924 0.00010 0.00000 0.00050 0.00049 2.58973 R15 2.01286 -0.00001 0.00000 -0.00006 -0.00006 2.01279 R16 2.63457 -0.00001 0.00000 -0.00023 -0.00023 2.63434 R17 2.25198 0.00005 0.00000 0.00010 0.00010 2.25208 R18 2.63466 -0.00002 0.00000 0.00009 0.00009 2.63475 R19 2.79808 0.00002 0.00000 -0.00008 -0.00008 2.79800 R20 2.25202 0.00004 0.00000 0.00013 0.00013 2.25215 R21 2.01272 0.00001 0.00000 -0.00005 -0.00005 2.01267 R22 5.22742 -0.00002 0.00000 0.00725 0.00724 5.23466 R23 2.94845 -0.00004 0.00000 -0.00054 -0.00054 2.94791 R24 2.04415 -0.00002 0.00000 -0.00020 -0.00019 2.04395 R25 2.05030 0.00000 0.00000 0.00007 0.00007 2.05037 R26 2.04403 0.00001 0.00000 0.00009 0.00009 2.04412 R27 2.05033 -0.00001 0.00000 -0.00006 -0.00006 2.05028 A1 1.70859 0.00001 0.00000 0.00073 0.00073 1.70932 A2 2.09678 0.00000 0.00000 -0.00050 -0.00050 2.09628 A3 2.07993 0.00000 0.00000 0.00023 0.00023 2.08016 A4 1.63889 0.00001 0.00000 0.00015 0.00014 1.63903 A5 1.71781 -0.00002 0.00000 -0.00104 -0.00103 1.71678 A6 2.03515 0.00000 0.00000 0.00032 0.00032 2.03547 A7 2.07493 0.00000 0.00000 -0.00013 -0.00013 2.07479 A8 2.09489 0.00001 0.00000 0.00034 0.00034 2.09523 A9 2.08585 -0.00001 0.00000 -0.00026 -0.00026 2.08559 A10 2.07496 -0.00001 0.00000 -0.00020 -0.00020 2.07476 A11 2.08584 0.00000 0.00000 -0.00007 -0.00006 2.08577 A12 2.09487 0.00001 0.00000 -0.00005 -0.00005 2.09482 A13 1.70931 0.00001 0.00000 -0.00024 -0.00024 1.70907 A14 2.09670 0.00000 0.00000 0.00076 0.00076 2.09745 A15 2.07987 -0.00001 0.00000 -0.00028 -0.00028 2.07958 A16 2.15475 0.00001 0.00000 0.00008 0.00007 2.15482 A17 1.63896 -0.00001 0.00000 -0.00014 -0.00014 1.63881 A18 1.71771 -0.00001 0.00000 0.00002 0.00002 1.71773 A19 2.03502 0.00001 0.00000 -0.00032 -0.00032 2.03469 A20 1.44164 -0.00001 0.00000 0.00133 0.00133 1.44297 A21 1.44957 -0.00001 0.00000 -0.00194 -0.00193 1.44764 A22 1.64853 -0.00003 0.00000 0.00123 0.00124 1.64977 A23 1.87824 0.00000 0.00000 -0.00008 -0.00009 1.87815 A24 1.56081 -0.00001 0.00000 -0.00189 -0.00189 1.55892 A25 1.88780 0.00001 0.00000 0.00001 0.00001 1.88781 A26 2.10281 0.00000 0.00000 -0.00010 -0.00010 2.10271 A27 2.21471 0.00001 0.00000 0.00050 0.00050 2.21521 A28 1.85223 -0.00003 0.00000 -0.00031 -0.00031 1.85191 A29 2.29257 -0.00003 0.00000 -0.00039 -0.00039 2.29218 A30 2.13833 0.00006 0.00000 0.00071 0.00071 2.13905 A31 1.93207 0.00008 0.00000 0.00080 0.00080 1.93287 A32 1.85224 -0.00005 0.00000 -0.00062 -0.00063 1.85161 A33 2.13829 0.00006 0.00000 0.00054 0.00054 2.13883 A34 2.29261 -0.00001 0.00000 0.00007 0.00007 2.29269 A35 1.87828 -0.00002 0.00000 -0.00007 -0.00008 1.87821 A36 1.64773 0.00001 0.00000 -0.00240 -0.00240 1.64533 A37 1.55913 0.00000 0.00000 0.00093 0.00093 1.56006 A38 1.88813 0.00000 0.00000 0.00023 0.00023 1.88836 A39 2.21554 -0.00001 0.00000 -0.00028 -0.00028 2.21526 A40 1.74677 -0.00002 0.00000 0.00422 0.00421 1.75099 A41 2.10266 0.00001 0.00000 0.00061 0.00060 2.10326 A42 2.44613 0.00002 0.00000 -0.00482 -0.00482 2.44132 A43 0.94380 0.00000 0.00000 -0.00208 -0.00207 0.94173 A44 1.96300 -0.00001 0.00000 -0.00005 -0.00006 1.96293 A45 1.93082 0.00002 0.00000 0.00089 0.00089 1.93170 A46 1.86474 0.00001 0.00000 -0.00036 -0.00036 1.86438 A47 1.93886 0.00000 0.00000 -0.00029 -0.00029 1.93857 A48 1.89852 -0.00001 0.00000 -0.00018 -0.00017 1.89835 A49 1.86333 -0.00001 0.00000 -0.00003 -0.00003 1.86330 A50 1.96300 0.00001 0.00000 -0.00006 -0.00006 1.96294 A51 1.93123 0.00001 0.00000 -0.00012 -0.00012 1.93110 A52 1.86453 0.00000 0.00000 0.00085 0.00085 1.86538 A53 1.93874 -0.00001 0.00000 -0.00017 -0.00017 1.93857 A54 1.89842 0.00000 0.00000 -0.00019 -0.00019 1.89823 A55 1.86334 0.00000 0.00000 -0.00027 -0.00027 1.86306 A56 1.13337 0.00000 0.00000 0.00135 0.00134 1.13472 A57 1.38958 -0.00001 0.00000 -0.00308 -0.00309 1.38649 D1 -1.13100 -0.00001 0.00000 -0.00004 -0.00004 -1.13104 D2 1.75957 -0.00002 0.00000 -0.00033 -0.00033 1.75924 D3 0.60041 0.00000 0.00000 0.00046 0.00046 0.60087 D4 -2.79220 -0.00001 0.00000 0.00017 0.00016 -2.79203 D5 -2.95116 0.00001 0.00000 0.00067 0.00067 -2.95048 D6 -0.06058 -0.00001 0.00000 0.00038 0.00038 -0.06020 D7 0.98170 0.00000 0.00000 -0.00508 -0.00508 0.97663 D8 -0.94970 0.00000 0.00000 -0.00442 -0.00442 -0.95412 D9 -3.05310 -0.00001 0.00000 -0.00503 -0.00503 -3.05813 D10 -1.13302 -0.00001 0.00000 -0.00471 -0.00471 -1.13773 D11 -3.06442 0.00000 0.00000 -0.00405 -0.00406 -3.06848 D12 1.11536 -0.00001 0.00000 -0.00466 -0.00466 1.11069 D13 3.09699 0.00000 0.00000 -0.00491 -0.00491 3.09209 D14 1.16559 0.00000 0.00000 -0.00425 -0.00425 1.16134 D15 -0.93781 -0.00001 0.00000 -0.00486 -0.00486 -0.94267 D16 -0.56526 0.00000 0.00000 -0.00486 -0.00486 -0.57013 D17 -2.74469 -0.00001 0.00000 -0.00512 -0.00512 -2.74982 D18 1.51666 -0.00001 0.00000 -0.00534 -0.00534 1.51132 D19 1.20566 0.00002 0.00000 -0.00402 -0.00402 1.20164 D20 -0.97378 0.00001 0.00000 -0.00427 -0.00428 -0.97805 D21 -2.99560 0.00001 0.00000 -0.00450 -0.00450 -3.00010 D22 2.97615 0.00000 0.00000 -0.00506 -0.00506 2.97109 D23 0.79672 -0.00001 0.00000 -0.00531 -0.00532 0.79140 D24 -1.22511 -0.00001 0.00000 -0.00554 -0.00554 -1.23065 D25 0.00037 0.00000 0.00000 0.00190 0.00190 0.00227 D26 2.89226 -0.00001 0.00000 0.00050 0.00050 2.89276 D27 -2.89153 0.00001 0.00000 0.00210 0.00211 -2.88942 D28 0.00036 0.00000 0.00000 0.00070 0.00070 0.00106 D29 1.13115 0.00000 0.00000 -0.00004 -0.00005 1.13111 D30 -0.60076 0.00000 0.00000 0.00009 0.00009 -0.60068 D31 2.95161 -0.00001 0.00000 -0.00025 -0.00025 2.95136 D32 1.17656 0.00000 0.00000 0.00262 0.00262 1.17917 D33 -1.75942 0.00001 0.00000 0.00137 0.00137 -1.75805 D34 2.79185 0.00001 0.00000 0.00150 0.00150 2.79336 D35 0.06104 0.00001 0.00000 0.00117 0.00117 0.06221 D36 -1.71401 0.00002 0.00000 0.00403 0.00403 -1.70998 D37 0.95023 -0.00001 0.00000 -0.00482 -0.00482 0.94541 D38 -0.98110 -0.00001 0.00000 -0.00527 -0.00527 -0.98637 D39 3.05395 -0.00001 0.00000 -0.00504 -0.00504 3.04891 D40 3.06501 -0.00001 0.00000 -0.00411 -0.00411 3.06089 D41 1.13367 0.00000 0.00000 -0.00456 -0.00457 1.12911 D42 -1.11446 0.00000 0.00000 -0.00433 -0.00433 -1.11879 D43 -1.16515 0.00000 0.00000 -0.00447 -0.00447 -1.16962 D44 -3.09649 0.00000 0.00000 -0.00492 -0.00492 -3.10141 D45 0.93856 0.00000 0.00000 -0.00469 -0.00469 0.93388 D46 0.56488 0.00001 0.00000 -0.00444 -0.00444 0.56045 D47 2.74448 0.00000 0.00000 -0.00480 -0.00480 2.73968 D48 -1.51678 0.00001 0.00000 -0.00471 -0.00471 -1.52149 D49 -1.20690 0.00000 0.00000 -0.00421 -0.00421 -1.21111 D50 0.97269 0.00000 0.00000 -0.00458 -0.00458 0.96812 D51 2.99462 0.00000 0.00000 -0.00448 -0.00448 2.99014 D52 -2.97730 0.00001 0.00000 -0.00411 -0.00411 -2.98140 D53 -0.79770 0.00001 0.00000 -0.00447 -0.00447 -0.80217 D54 1.22422 0.00001 0.00000 -0.00438 -0.00438 1.21984 D55 -1.60930 0.00000 0.00000 -0.00553 -0.00552 -1.61482 D56 0.57030 -0.00001 0.00000 -0.00589 -0.00589 0.56441 D57 2.59222 -0.00001 0.00000 -0.00580 -0.00580 2.58643 D58 -0.10410 -0.00001 0.00000 -0.00600 -0.00600 -0.11010 D59 2.01463 -0.00001 0.00000 -0.00413 -0.00413 2.01050 D60 -2.20774 0.00000 0.00000 -0.00433 -0.00433 -2.21206 D61 -1.83475 -0.00001 0.00000 -0.00221 -0.00220 -1.83696 D62 1.29579 0.00000 0.00000 -0.00145 -0.00145 1.29434 D63 0.08830 -0.00002 0.00000 -0.00183 -0.00183 0.08647 D64 -3.06435 -0.00001 0.00000 -0.00107 -0.00107 -3.06542 D65 2.84340 0.00001 0.00000 -0.00072 -0.00072 2.84268 D66 -0.30925 0.00003 0.00000 0.00003 0.00003 -0.30921 D67 -0.00031 0.00000 0.00000 0.00576 0.00576 0.00545 D68 1.76081 0.00000 0.00000 0.00313 0.00313 1.76394 D69 -1.79649 0.00001 0.00000 0.00471 0.00471 -1.79177 D70 -1.76218 0.00002 0.00000 0.00440 0.00440 -1.75778 D71 -0.00106 0.00002 0.00000 0.00177 0.00177 0.00071 D72 2.72482 0.00003 0.00000 0.00335 0.00335 2.72818 D73 -2.64601 0.00001 0.00000 0.00418 0.00418 -2.64183 D74 1.79768 -0.00001 0.00000 0.00339 0.00339 1.80107 D75 -2.72439 -0.00001 0.00000 0.00076 0.00076 -2.72363 D76 0.00150 0.00000 0.00000 0.00234 0.00234 0.00384 D77 0.91385 -0.00002 0.00000 0.00317 0.00317 0.91702 D78 1.65514 -0.00003 0.00000 0.00031 0.00032 1.65546 D79 -1.95080 0.00001 0.00000 0.00148 0.00149 -1.94931 D80 -0.14674 0.00000 0.00000 0.00108 0.00108 -0.14566 D81 3.00469 -0.00001 0.00000 0.00041 0.00041 3.00510 D82 0.14611 0.00001 0.00000 -0.00005 -0.00005 0.14606 D83 -3.00444 -0.00002 0.00000 -0.00176 -0.00176 -3.00620 D84 1.83631 -0.00003 0.00000 -0.00200 -0.00200 1.83431 D85 -0.08655 -0.00002 0.00000 -0.00106 -0.00106 -0.08761 D86 -2.84429 -0.00002 0.00000 -0.00228 -0.00228 -2.84657 D87 2.23356 -0.00003 0.00000 0.00116 0.00115 2.23471 D88 -1.29521 0.00000 0.00000 -0.00009 -0.00009 -1.29530 D89 3.06512 0.00001 0.00000 0.00085 0.00085 3.06597 D90 0.30738 0.00001 0.00000 -0.00037 -0.00037 0.30701 D91 -0.89796 0.00000 0.00000 0.00308 0.00307 -0.89490 D92 1.22475 0.00000 0.00000 -0.00525 -0.00525 1.21949 D93 -1.13229 0.00002 0.00000 -0.00664 -0.00663 -1.13891 D94 -2.81255 0.00001 0.00000 -0.00820 -0.00820 -2.82075 D95 0.00030 0.00000 0.00000 0.00634 0.00634 0.00665 D96 -2.17516 -0.00001 0.00000 0.00668 0.00668 -2.16848 D97 2.06209 0.00000 0.00000 0.00723 0.00723 2.06933 D98 2.17532 0.00002 0.00000 0.00725 0.00725 2.18256 D99 -0.00015 0.00001 0.00000 0.00759 0.00759 0.00744 D100 -2.04608 0.00002 0.00000 0.00814 0.00814 -2.03794 D101 -2.06181 0.00000 0.00000 0.00694 0.00694 -2.05487 D102 2.04591 -0.00001 0.00000 0.00727 0.00728 2.05319 D103 -0.00002 0.00001 0.00000 0.00782 0.00783 0.00780 D104 0.74322 -0.00002 0.00000 0.00196 0.00196 0.74518 D105 -1.44986 -0.00003 0.00000 0.00158 0.00159 -1.44826 D106 2.76592 -0.00001 0.00000 0.00198 0.00198 2.76790 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.016362 0.001800 NO RMS Displacement 0.003653 0.001200 NO Predicted change in Energy=-7.456628D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.709630 1.568268 -0.149032 2 6 0 -2.632116 0.862578 1.023727 3 6 0 -2.707890 -0.530628 0.978467 4 6 0 -2.854567 -1.146499 -0.237518 5 6 0 -0.898351 -0.548230 -1.122875 6 6 0 -0.093642 -1.084596 -0.001437 7 8 0 0.334514 0.021506 0.731052 8 6 0 0.026793 1.205725 0.062572 9 6 0 -0.826739 0.819773 -1.084080 10 6 0 -3.591420 1.071167 -1.279805 11 6 0 -3.670366 -0.485864 -1.333893 12 1 0 -2.476426 2.616636 -0.145795 13 1 0 -2.288587 1.343791 1.918163 14 1 0 -2.422638 -1.103232 1.838924 15 1 0 -2.736950 -2.212128 -0.301827 16 1 0 -1.112074 -1.153931 -1.972546 17 8 0 0.180823 -2.202793 0.306095 18 8 0 0.415310 2.270106 0.432038 19 1 0 -0.976760 1.491661 -1.896735 20 1 0 -3.262909 1.477035 -2.227033 21 1 0 -4.586063 1.465044 -1.098741 22 1 0 -3.374064 -0.856772 -2.305852 23 1 0 -4.701605 -0.788346 -1.184939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370901 0.000000 3 C 2.382567 1.395999 0.000000 4 C 2.720073 2.382564 1.370924 0.000000 5 C 2.951045 3.099067 2.773154 2.229027 0.000000 6 C 3.728655 3.359508 2.846293 2.771691 1.480834 7 O 3.526164 3.097411 3.101982 3.531657 2.298174 8 C 2.768433 2.848046 3.366345 3.731655 2.310311 9 C 2.231556 2.775620 3.101035 2.948725 1.370425 10 C 1.517667 2.504003 2.906229 2.558780 3.146377 11 C 2.558587 2.907684 2.505069 1.517895 2.780734 12 H 1.073997 2.113939 3.350047 3.783198 3.668976 13 H 2.121547 1.072191 2.138291 3.341981 3.841928 14 H 3.342341 2.138419 1.072208 2.121331 3.376941 15 H 3.783581 3.349910 2.113632 1.074027 2.612110 16 H 3.645238 3.918480 3.412274 2.458995 1.065125 17 O 4.773130 4.221863 3.404833 3.259581 2.438063 18 O 3.255068 3.408524 4.230494 4.776358 3.476562 19 H 2.462351 3.415413 3.918323 3.638550 2.183154 20 H 2.152331 3.367922 3.822825 3.317807 3.303331 21 H 2.105613 2.947158 3.438754 3.249606 4.201556 22 H 3.312728 3.820045 3.367033 2.152167 2.761120 23 H 3.254950 3.447686 2.953243 2.106521 3.811331 6 7 8 9 10 6 C 0.000000 7 O 1.394031 0.000000 8 C 2.294379 1.394250 0.000000 9 C 2.310015 2.297922 1.480637 0.000000 10 C 4.303020 4.534125 3.861547 2.782978 0.000000 11 C 3.863531 4.534367 4.298903 3.138998 1.559968 12 H 4.404272 3.924913 2.881005 2.613535 2.217581 13 H 3.794695 3.168332 2.970398 3.380098 3.463913 14 H 2.968417 3.177153 3.806103 3.845620 3.977503 15 H 2.889400 3.935714 4.410530 3.667867 3.530805 16 H 2.219748 3.283857 3.317635 2.183185 3.402661 17 O 1.191752 2.269739 3.420676 3.476158 5.240583 18 O 3.420667 2.269833 1.191788 2.438189 4.519043 19 H 3.318004 3.284214 2.219856 1.065058 2.719166 20 H 4.643219 4.879578 4.017218 2.770065 1.081614 21 H 5.280775 5.444632 4.763857 3.814330 1.085007 22 H 4.015395 4.873162 4.629163 3.285178 2.194758 23 H 4.766735 5.448796 5.281131 4.196523 2.167786 11 12 13 14 15 11 C 0.000000 12 H 3.530237 0.000000 13 H 3.979047 2.432147 0.000000 14 H 3.464785 4.216565 2.451972 0.000000 15 H 2.217299 4.838303 4.215915 2.431308 0.000000 16 H 2.720119 4.406319 4.770788 4.030813 2.559551 17 O 4.524275 5.521963 4.612484 3.215060 2.980446 18 O 5.235134 2.969194 3.221442 4.627384 5.528627 19 H 3.388644 2.565221 4.036856 4.772754 4.400006 20 H 2.194697 2.499759 4.260247 4.888337 4.194398 21 H 2.167911 2.585506 3.794049 4.461650 4.192360 22 H 1.081699 4.187620 4.884981 4.259709 2.501804 23 H 1.084959 4.198231 4.471901 3.799551 2.582036 16 17 18 19 20 16 H 0.000000 17 O 2.822039 0.000000 18 O 4.454094 4.480812 0.000000 19 H 2.650135 4.454374 2.822591 0.000000 20 H 3.407761 5.640671 4.607485 2.309932 0.000000 21 H 4.437472 6.176552 5.291989 3.696563 1.738944 22 H 2.305643 4.612078 5.624301 3.380766 2.337782 23 H 3.693062 5.297353 6.176695 4.424879 2.878847 21 22 23 21 H 0.000000 22 H 2.883902 0.000000 23 H 2.257996 1.738820 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 1.251906 -1.358699 0.320576 2 6 0 0.815143 -0.692233 1.436117 3 6 0 0.818000 0.703756 1.431715 4 6 0 1.254947 1.361356 0.310970 5 6 0 -0.345753 0.685674 -1.085373 6 6 0 -1.456648 1.145931 -0.221114 7 8 0 -2.002685 -0.002032 0.351026 8 6 0 -1.454536 -1.148446 -0.222736 9 6 0 -0.344336 -0.684751 -1.085712 10 6 0 2.378331 -0.783013 -0.517913 11 6 0 2.376974 0.776923 -0.527779 12 1 0 1.089032 -2.417642 0.245869 13 1 0 0.269173 -1.216620 2.195413 14 1 0 0.275045 1.235334 2.188190 15 1 0 1.096686 2.420632 0.230837 16 1 0 0.056001 1.326127 -1.835643 17 8 0 -1.870275 2.238618 0.013877 18 8 0 -1.865717 -2.242191 0.011806 19 1 0 0.061579 -1.324002 -1.834671 20 1 0 2.345907 -1.178301 -1.524186 21 1 0 3.307013 -1.128493 -0.075835 22 1 0 2.336367 1.159416 -1.538780 23 1 0 3.308451 1.129400 -0.097376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364685 0.8952966 0.6726276 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7177795030 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001011 0.000129 0.000265 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610366798 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174660 -0.000069767 -0.000085751 2 6 -0.000046087 0.000038097 -0.000002302 3 6 -0.000006025 0.000098135 0.000024162 4 6 0.000046151 -0.000055432 -0.000162600 5 6 -0.000093304 0.000045962 -0.000025931 6 6 0.000056424 0.000094162 -0.000173806 7 8 0.000123722 -0.000024467 0.000223030 8 6 -0.000175201 -0.000124493 -0.000013041 9 6 -0.000140393 0.000048232 0.000034682 10 6 -0.000063358 0.000043404 0.000086131 11 6 -0.000015596 -0.000065946 0.000013970 12 1 -0.000013646 0.000009921 0.000025473 13 1 -0.000010127 0.000025802 -0.000020684 14 1 -0.000020985 -0.000006017 -0.000017026 15 1 0.000019802 -0.000009105 -0.000012167 16 1 -0.000031754 0.000008042 0.000016758 17 8 0.000021171 0.000095487 0.000079411 18 8 0.000072434 -0.000137800 -0.000024470 19 1 0.000024696 0.000013592 -0.000022348 20 1 0.000054065 0.000028238 -0.000001289 21 1 0.000009631 0.000018405 -0.000012680 22 1 0.000001095 -0.000028854 0.000024410 23 1 0.000012627 -0.000045600 0.000046067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223030 RMS 0.000071453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182010 RMS 0.000037278 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 29 30 31 32 33 34 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02963 0.00105 0.00597 0.01069 0.01471 Eigenvalues --- 0.01827 0.02055 0.02159 0.02272 0.02445 Eigenvalues --- 0.02582 0.03448 0.03735 0.03813 0.04061 Eigenvalues --- 0.04299 0.04635 0.04747 0.04995 0.05367 Eigenvalues --- 0.05788 0.06035 0.06524 0.06555 0.07101 Eigenvalues --- 0.07521 0.08386 0.08644 0.08987 0.09774 Eigenvalues --- 0.10615 0.11407 0.11787 0.13541 0.15236 Eigenvalues --- 0.15674 0.17469 0.21270 0.24315 0.25010 Eigenvalues --- 0.25781 0.28280 0.30090 0.30789 0.32084 Eigenvalues --- 0.33307 0.35266 0.35406 0.35555 0.35718 Eigenvalues --- 0.36423 0.36427 0.36731 0.36987 0.36989 Eigenvalues --- 0.37355 0.37589 0.38157 0.42256 0.42695 Eigenvalues --- 0.45677 1.11266 1.115081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D72 D66 D75 1 0.41785 0.39862 0.19830 0.18523 -0.18071 D4 R12 D86 D65 D78 1 -0.17885 0.16753 -0.15891 0.15805 -0.15407 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06939 -0.07249 -0.00013 -0.02963 2 R2 -0.31167 0.41785 -0.00004 0.00105 3 R3 0.01902 -0.01119 0.00003 0.00597 4 R4 0.00277 0.00015 -0.00004 0.01069 5 R5 -0.04875 0.08289 0.00001 0.01471 6 R6 -0.00063 0.00206 0.00000 0.01827 7 R7 0.06809 -0.06376 -0.00004 0.02055 8 R8 -0.00064 0.00006 -0.00001 0.02159 9 R9 -0.32021 0.39862 -0.00003 0.02272 10 R10 0.02226 -0.01242 0.00002 0.02445 11 R11 0.00275 0.00055 0.00005 0.02582 12 R12 -0.02982 0.16753 0.00003 0.03448 13 R13 0.01390 -0.00209 0.00004 0.03735 14 R14 0.08365 -0.04517 0.00000 0.03813 15 R15 0.01357 -0.00628 -0.00003 0.04061 16 R16 -0.00484 0.00017 0.00000 0.04299 17 R17 -0.00062 0.00468 -0.00004 0.04635 18 R18 -0.00307 -0.00195 0.00002 0.04747 19 R19 0.01626 0.00812 0.00001 0.04995 20 R20 -0.00062 0.00335 -0.00003 0.05367 21 R21 0.00786 -0.00266 0.00001 0.05788 22 R22 0.10714 0.08699 -0.00001 0.06035 23 R23 0.00422 -0.00319 0.00004 0.06524 24 R24 0.01152 0.00004 -0.00001 0.06555 25 R25 -0.00146 0.00238 0.00005 0.07101 26 R26 0.00095 0.00325 0.00003 0.07521 27 R27 -0.00191 -0.00079 -0.00001 0.08386 28 A1 0.04119 -0.03968 0.00006 0.08644 29 A2 -0.04015 0.03904 0.00002 0.08987 30 A3 -0.01811 0.00191 -0.00002 0.09774 31 A4 0.07706 -0.05126 -0.00003 0.10615 32 A5 0.03642 -0.05391 0.00006 0.11407 33 A6 -0.00338 0.01708 0.00004 0.11787 34 A7 -0.01507 0.01505 0.00004 0.13541 35 A8 0.00471 -0.01079 0.00001 0.15236 36 A9 0.02168 -0.01607 -0.00005 0.15674 37 A10 -0.01657 0.00517 -0.00006 0.17469 38 A11 0.02262 -0.01597 -0.00001 0.21270 39 A12 0.00473 0.00032 0.00006 0.24315 40 A13 0.04984 -0.04017 0.00003 0.25010 41 A14 -0.03988 0.03073 0.00006 0.25781 42 A15 -0.01457 0.00389 0.00037 0.28280 43 A16 0.05778 -0.05986 -0.00005 0.30090 44 A17 0.06081 -0.03795 0.00004 0.30789 45 A18 0.03801 -0.03268 -0.00002 0.32084 46 A19 -0.00508 0.00993 0.00009 0.33307 47 A20 0.05323 -0.02970 -0.00001 0.35266 48 A21 0.03555 -0.01717 0.00001 0.35406 49 A22 0.02190 -0.08020 -0.00001 0.35555 50 A23 0.00401 0.00018 -0.00001 0.35718 51 A24 0.13871 -0.10366 0.00001 0.36423 52 A25 -0.01186 0.02857 0.00002 0.36427 53 A26 0.00535 0.00406 -0.00007 0.36731 54 A27 -0.06524 0.04421 -0.00001 0.36987 55 A28 0.01225 -0.02838 -0.00002 0.36989 56 A29 -0.01032 -0.00039 -0.00002 0.37355 57 A30 -0.00188 0.02901 0.00005 0.37589 58 A31 0.00999 0.02179 0.00007 0.38157 59 A32 0.01523 -0.01569 -0.00006 0.42256 60 A33 -0.00328 0.02950 0.00000 0.42695 61 A34 -0.01195 -0.01445 -0.00012 0.45677 62 A35 0.00928 -0.03469 -0.00004 1.11266 63 A36 0.02744 -0.03205 -0.00012 1.11508 64 A37 0.13676 -0.08793 0.000001000.00000 65 A38 -0.01997 -0.00058 0.000001000.00000 66 A39 -0.07668 0.02956 0.000001000.00000 67 A40 0.00399 -0.02733 0.000001000.00000 68 A41 0.02323 0.03888 0.000001000.00000 69 A42 0.03279 -0.03977 0.000001000.00000 70 A43 0.09139 -0.04971 0.000001000.00000 71 A44 -0.02026 0.01649 0.000001000.00000 72 A45 -0.00462 0.02297 0.000001000.00000 73 A46 0.00970 -0.00919 0.000001000.00000 74 A47 0.01108 -0.00402 0.000001000.00000 75 A48 0.00509 -0.02082 0.000001000.00000 76 A49 0.00023 -0.00796 0.000001000.00000 77 A50 -0.00782 0.01203 0.000001000.00000 78 A51 -0.00643 0.00124 0.000001000.00000 79 A52 0.00682 0.00716 0.000001000.00000 80 A53 -0.00031 -0.01418 0.000001000.00000 81 A54 0.00410 0.00257 0.000001000.00000 82 A55 0.00484 -0.00902 0.000001000.00000 83 A56 -0.14582 0.12307 0.000001000.00000 84 A57 -0.08733 0.07294 0.000001000.00000 85 D1 0.02590 -0.04829 0.000001000.00000 86 D2 0.07964 -0.10336 0.000001000.00000 87 D3 0.13249 -0.12378 0.000001000.00000 88 D4 0.18623 -0.17885 0.000001000.00000 89 D5 -0.03711 0.03908 0.000001000.00000 90 D6 0.01663 -0.01600 0.000001000.00000 91 D7 -0.00773 0.02573 0.000001000.00000 92 D8 0.00168 0.04503 0.000001000.00000 93 D9 -0.03349 0.01410 0.000001000.00000 94 D10 0.01085 0.00277 0.000001000.00000 95 D11 0.02026 0.02207 0.000001000.00000 96 D12 -0.01491 -0.00886 0.000001000.00000 97 D13 -0.00685 0.00395 0.000001000.00000 98 D14 0.00255 0.02326 0.000001000.00000 99 D15 -0.03262 -0.00767 0.000001000.00000 100 D16 -0.14885 0.14101 0.000001000.00000 101 D17 -0.14471 0.11634 0.000001000.00000 102 D18 -0.14808 0.11908 0.000001000.00000 103 D19 -0.06148 0.07083 0.000001000.00000 104 D20 -0.05734 0.04615 0.000001000.00000 105 D21 -0.06071 0.04889 0.000001000.00000 106 D22 0.01962 -0.01418 0.000001000.00000 107 D23 0.02376 -0.03885 0.000001000.00000 108 D24 0.02039 -0.03611 0.000001000.00000 109 D25 0.01430 -0.00243 0.000001000.00000 110 D26 0.06266 -0.04876 0.000001000.00000 111 D27 -0.03669 0.05159 0.000001000.00000 112 D28 0.01167 0.00527 0.000001000.00000 113 D29 -0.03863 0.03929 0.000001000.00000 114 D30 -0.13151 0.10143 0.000001000.00000 115 D31 0.03252 -0.02271 0.000001000.00000 116 D32 -0.04611 0.04024 0.000001000.00000 117 D33 -0.08985 0.08826 0.000001000.00000 118 D34 -0.18274 0.15039 0.000001000.00000 119 D35 -0.01870 0.02625 0.000001000.00000 120 D36 -0.09733 0.08920 0.000001000.00000 121 D37 0.00152 -0.00190 0.000001000.00000 122 D38 0.00529 -0.00287 0.000001000.00000 123 D39 0.01937 -0.00927 0.000001000.00000 124 D40 -0.01870 0.01520 0.000001000.00000 125 D41 -0.01493 0.01423 0.000001000.00000 126 D42 -0.00085 0.00784 0.000001000.00000 127 D43 -0.00571 0.01262 0.000001000.00000 128 D44 -0.00194 0.01165 0.000001000.00000 129 D45 0.01215 0.00526 0.000001000.00000 130 D46 0.09924 -0.06708 0.000001000.00000 131 D47 0.08807 -0.07579 0.000001000.00000 132 D48 0.09434 -0.08182 0.000001000.00000 133 D49 0.01139 -0.00274 0.000001000.00000 134 D50 0.00022 -0.01145 0.000001000.00000 135 D51 0.00649 -0.01748 0.000001000.00000 136 D52 -0.06261 0.05243 0.000001000.00000 137 D53 -0.07378 0.04372 0.000001000.00000 138 D54 -0.06751 0.03769 0.000001000.00000 139 D55 0.00782 0.01451 0.000001000.00000 140 D56 -0.00336 0.00580 0.000001000.00000 141 D57 0.00292 -0.00022 0.000001000.00000 142 D58 0.01959 -0.00726 0.000001000.00000 143 D59 0.02247 -0.00552 0.000001000.00000 144 D60 -0.00139 0.01454 0.000001000.00000 145 D61 -0.03654 -0.00968 0.000001000.00000 146 D62 -0.03136 0.01749 0.000001000.00000 147 D63 -0.02638 -0.03401 0.000001000.00000 148 D64 -0.02120 -0.00684 0.000001000.00000 149 D65 -0.21154 0.15805 0.000001000.00000 150 D66 -0.20636 0.18523 0.000001000.00000 151 D67 0.00209 -0.01346 0.000001000.00000 152 D68 0.02881 -0.06331 0.000001000.00000 153 D69 -0.15166 0.11949 0.000001000.00000 154 D70 -0.01946 0.06534 0.000001000.00000 155 D71 0.00726 0.01549 0.000001000.00000 156 D72 -0.17321 0.19830 0.000001000.00000 157 D73 -0.02441 0.10127 0.000001000.00000 158 D74 0.15974 -0.13086 0.000001000.00000 159 D75 0.18646 -0.18071 0.000001000.00000 160 D76 0.00599 0.00210 0.000001000.00000 161 D77 0.15479 -0.09493 0.000001000.00000 162 D78 0.10740 -0.15407 0.000001000.00000 163 D79 -0.09800 0.07046 0.000001000.00000 164 D80 0.03482 0.03903 0.000001000.00000 165 D81 0.03028 0.01500 0.000001000.00000 166 D82 -0.03020 -0.02873 0.000001000.00000 167 D83 -0.03052 -0.08421 0.000001000.00000 168 D84 0.03073 -0.04119 0.000001000.00000 169 D85 0.01442 0.00820 0.000001000.00000 170 D86 0.20838 -0.15891 0.000001000.00000 171 D87 0.03575 -0.11503 0.000001000.00000 172 D88 0.03098 0.02075 0.000001000.00000 173 D89 0.01467 0.07013 0.000001000.00000 174 D90 0.20863 -0.09698 0.000001000.00000 175 D91 0.03600 -0.05309 0.000001000.00000 176 D92 -0.01478 0.00991 0.000001000.00000 177 D93 -0.02736 0.11978 0.000001000.00000 178 D94 -0.14804 0.08655 0.000001000.00000 179 D95 0.03385 -0.04557 0.000001000.00000 180 D96 0.04846 -0.04537 0.000001000.00000 181 D97 0.04025 -0.02771 0.000001000.00000 182 D98 0.02099 -0.00592 0.000001000.00000 183 D99 0.03560 -0.00573 0.000001000.00000 184 D100 0.02738 0.01194 0.000001000.00000 185 D101 0.03080 -0.03061 0.000001000.00000 186 D102 0.04540 -0.03042 0.000001000.00000 187 D103 0.03719 -0.01276 0.000001000.00000 188 D104 -0.04128 0.03809 0.000001000.00000 189 D105 -0.01965 0.00247 0.000001000.00000 190 D106 -0.03202 0.03457 0.000001000.00000 RFO step: Lambda0=6.084195012D-07 Lambda=-3.04078067D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00309310 RMS(Int)= 0.00000602 Iteration 2 RMS(Cart)= 0.00000693 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59063 -0.00007 0.00000 -0.00020 -0.00020 2.59043 R2 4.21703 -0.00007 0.00000 -0.00069 -0.00069 4.21633 R3 2.86797 -0.00001 0.00000 0.00007 0.00007 2.86805 R4 2.02956 0.00001 0.00000 0.00004 0.00004 2.02960 R5 2.63806 -0.00001 0.00000 0.00020 0.00020 2.63826 R6 2.02615 -0.00001 0.00000 -0.00001 -0.00001 2.02614 R7 2.59067 0.00005 0.00000 -0.00015 -0.00015 2.59052 R8 2.02618 -0.00002 0.00000 -0.00004 -0.00004 2.02614 R9 4.21225 -0.00003 0.00000 0.00211 0.00211 4.21436 R10 2.86841 -0.00008 0.00000 -0.00026 -0.00026 2.86815 R11 2.02962 0.00001 0.00000 0.00001 0.00001 2.02963 R12 4.64683 -0.00004 0.00000 0.00399 0.00399 4.65082 R13 2.79837 0.00006 0.00000 0.00000 0.00000 2.79837 R14 2.58973 -0.00009 0.00000 -0.00025 -0.00025 2.58947 R15 2.01279 0.00001 0.00000 0.00002 0.00002 2.01282 R16 2.63434 -0.00004 0.00000 0.00014 0.00014 2.63448 R17 2.25208 -0.00006 0.00000 -0.00004 -0.00004 2.25204 R18 2.63475 -0.00003 0.00000 -0.00011 -0.00011 2.63464 R19 2.79800 0.00001 0.00000 0.00014 0.00014 2.79814 R20 2.25215 -0.00011 0.00000 -0.00008 -0.00008 2.25207 R21 2.01267 0.00002 0.00000 0.00003 0.00003 2.01270 R22 5.23466 -0.00003 0.00000 -0.00678 -0.00678 5.22788 R23 2.94791 0.00012 0.00000 0.00037 0.00037 2.94829 R24 2.04395 0.00003 0.00000 0.00010 0.00011 2.04407 R25 2.05037 0.00000 0.00000 -0.00004 -0.00004 2.05033 R26 2.04412 -0.00001 0.00000 -0.00005 -0.00005 2.04406 R27 2.05028 0.00001 0.00000 0.00003 0.00003 2.05031 A1 1.70932 0.00001 0.00000 -0.00043 -0.00043 1.70889 A2 2.09628 -0.00001 0.00000 0.00045 0.00045 2.09673 A3 2.08016 -0.00002 0.00000 -0.00021 -0.00021 2.07995 A4 1.63903 0.00001 0.00000 -0.00018 -0.00019 1.63884 A5 1.71678 0.00002 0.00000 0.00061 0.00061 1.71739 A6 2.03547 0.00002 0.00000 -0.00023 -0.00023 2.03524 A7 2.07479 0.00000 0.00000 0.00012 0.00012 2.07491 A8 2.09523 -0.00003 0.00000 -0.00032 -0.00032 2.09491 A9 2.08559 0.00003 0.00000 0.00016 0.00016 2.08575 A10 2.07476 0.00002 0.00000 0.00010 0.00010 2.07486 A11 2.08577 0.00000 0.00000 0.00001 0.00001 2.08578 A12 2.09482 -0.00002 0.00000 0.00007 0.00007 2.09489 A13 1.70907 -0.00002 0.00000 0.00019 0.00019 1.70926 A14 2.09745 -0.00002 0.00000 -0.00062 -0.00062 2.09684 A15 2.07958 0.00002 0.00000 0.00024 0.00024 2.07982 A16 2.15482 -0.00001 0.00000 -0.00001 -0.00001 2.15481 A17 1.63881 0.00002 0.00000 0.00012 0.00011 1.63893 A18 1.71773 0.00000 0.00000 -0.00014 -0.00014 1.71759 A19 2.03469 0.00000 0.00000 0.00031 0.00031 2.03500 A20 1.44297 0.00002 0.00000 -0.00114 -0.00114 1.44183 A21 1.44764 0.00000 0.00000 0.00147 0.00147 1.44911 A22 1.64977 0.00003 0.00000 -0.00138 -0.00138 1.64839 A23 1.87815 0.00000 0.00000 0.00007 0.00007 1.87822 A24 1.55892 -0.00001 0.00000 0.00114 0.00114 1.56006 A25 1.88781 -0.00005 0.00000 0.00008 0.00008 1.88789 A26 2.10271 0.00001 0.00000 0.00018 0.00019 2.10289 A27 2.21521 0.00003 0.00000 -0.00028 -0.00028 2.21493 A28 1.85191 0.00013 0.00000 0.00015 0.00015 1.85206 A29 2.29218 0.00006 0.00000 0.00028 0.00028 2.29246 A30 2.13905 -0.00018 0.00000 -0.00044 -0.00043 2.13861 A31 1.93287 -0.00018 0.00000 -0.00046 -0.00046 1.93241 A32 1.85161 0.00015 0.00000 0.00042 0.00042 1.85203 A33 2.13883 -0.00016 0.00000 -0.00031 -0.00031 2.13852 A34 2.29269 0.00001 0.00000 -0.00010 -0.00010 2.29259 A35 1.87821 0.00003 0.00000 0.00003 0.00003 1.87824 A36 1.64533 0.00002 0.00000 0.00191 0.00192 1.64725 A37 1.56006 -0.00001 0.00000 -0.00089 -0.00089 1.55917 A38 1.88836 -0.00005 0.00000 -0.00026 -0.00025 1.88811 A39 2.21526 0.00001 0.00000 0.00019 0.00019 2.21545 A40 1.75099 0.00003 0.00000 -0.00365 -0.00365 1.74733 A41 2.10326 0.00003 0.00000 -0.00028 -0.00028 2.10298 A42 2.44132 0.00003 0.00000 0.00418 0.00418 2.44550 A43 0.94173 -0.00001 0.00000 0.00150 0.00151 0.94324 A44 1.96293 -0.00001 0.00000 0.00005 0.00005 1.96298 A45 1.93170 -0.00002 0.00000 -0.00054 -0.00054 1.93116 A46 1.86438 0.00000 0.00000 0.00029 0.00029 1.86468 A47 1.93857 0.00002 0.00000 0.00013 0.00013 1.93871 A48 1.89835 0.00002 0.00000 0.00009 0.00009 1.89844 A49 1.86330 -0.00001 0.00000 0.00000 0.00000 1.86330 A50 1.96294 -0.00001 0.00000 0.00005 0.00005 1.96299 A51 1.93110 -0.00002 0.00000 0.00007 0.00007 1.93118 A52 1.86538 -0.00003 0.00000 -0.00060 -0.00060 1.86478 A53 1.93857 0.00002 0.00000 0.00007 0.00007 1.93864 A54 1.89823 0.00004 0.00000 0.00020 0.00020 1.89843 A55 1.86306 0.00000 0.00000 0.00019 0.00019 1.86325 A56 1.13472 0.00000 0.00000 -0.00074 -0.00074 1.13398 A57 1.38649 -0.00001 0.00000 0.00264 0.00264 1.38913 D1 -1.13104 0.00003 0.00000 0.00003 0.00003 -1.13101 D2 1.75924 0.00001 0.00000 -0.00012 -0.00012 1.75912 D3 0.60087 0.00004 0.00000 -0.00034 -0.00034 0.60053 D4 -2.79203 0.00002 0.00000 -0.00050 -0.00050 -2.79253 D5 -2.95048 0.00001 0.00000 -0.00037 -0.00037 -2.95085 D6 -0.06020 -0.00001 0.00000 -0.00052 -0.00052 -0.06073 D7 0.97663 0.00000 0.00000 0.00421 0.00421 0.98083 D8 -0.95412 0.00005 0.00000 0.00377 0.00377 -0.95036 D9 -3.05813 0.00001 0.00000 0.00406 0.00406 -3.05407 D10 -1.13773 0.00001 0.00000 0.00386 0.00386 -1.13388 D11 -3.06848 0.00005 0.00000 0.00342 0.00341 -3.06507 D12 1.11069 0.00002 0.00000 0.00371 0.00371 1.11440 D13 3.09209 -0.00001 0.00000 0.00403 0.00403 3.09612 D14 1.16134 0.00003 0.00000 0.00359 0.00359 1.16493 D15 -0.94267 0.00000 0.00000 0.00388 0.00388 -0.93879 D16 -0.57013 -0.00004 0.00000 0.00428 0.00428 -0.56584 D17 -2.74982 -0.00004 0.00000 0.00450 0.00449 -2.74532 D18 1.51132 -0.00001 0.00000 0.00461 0.00461 1.51593 D19 1.20164 -0.00002 0.00000 0.00376 0.00375 1.20539 D20 -0.97805 -0.00002 0.00000 0.00397 0.00396 -0.97409 D21 -3.00010 0.00000 0.00000 0.00408 0.00408 -2.99602 D22 2.97109 0.00000 0.00000 0.00431 0.00431 2.97540 D23 0.79140 0.00000 0.00000 0.00452 0.00452 0.79592 D24 -1.23065 0.00002 0.00000 0.00464 0.00464 -1.22601 D25 0.00227 -0.00001 0.00000 -0.00173 -0.00173 0.00054 D26 2.89276 -0.00002 0.00000 -0.00093 -0.00093 2.89183 D27 -2.88942 0.00001 0.00000 -0.00151 -0.00151 -2.89093 D28 0.00106 0.00000 0.00000 -0.00070 -0.00070 0.00036 D29 1.13111 -0.00002 0.00000 0.00001 0.00001 1.13111 D30 -0.60068 -0.00003 0.00000 -0.00010 -0.00010 -0.60077 D31 2.95136 -0.00002 0.00000 0.00003 0.00003 2.95139 D32 1.17917 -0.00002 0.00000 -0.00220 -0.00220 1.17697 D33 -1.75805 -0.00001 0.00000 -0.00079 -0.00079 -1.75884 D34 2.79336 -0.00002 0.00000 -0.00090 -0.00090 2.79246 D35 0.06221 -0.00001 0.00000 -0.00077 -0.00077 0.06143 D36 -1.70998 -0.00001 0.00000 -0.00300 -0.00300 -1.71298 D37 0.94541 0.00000 0.00000 0.00396 0.00396 0.94938 D38 -0.98637 0.00004 0.00000 0.00437 0.00437 -0.98201 D39 3.04891 0.00001 0.00000 0.00420 0.00420 3.05311 D40 3.06089 -0.00002 0.00000 0.00338 0.00338 3.06428 D41 1.12911 0.00002 0.00000 0.00379 0.00379 1.13290 D42 -1.11879 -0.00001 0.00000 0.00362 0.00362 -1.11518 D43 -1.16962 -0.00002 0.00000 0.00370 0.00370 -1.16592 D44 -3.10141 0.00002 0.00000 0.00410 0.00410 -3.09730 D45 0.93388 0.00000 0.00000 0.00393 0.00393 0.93781 D46 0.56045 0.00001 0.00000 0.00400 0.00400 0.56445 D47 2.73968 0.00001 0.00000 0.00418 0.00418 2.74386 D48 -1.52149 -0.00001 0.00000 0.00411 0.00411 -1.51738 D49 -1.21111 0.00002 0.00000 0.00382 0.00383 -1.20728 D50 0.96812 0.00002 0.00000 0.00401 0.00401 0.97213 D51 2.99014 0.00000 0.00000 0.00393 0.00393 2.99407 D52 -2.98140 0.00001 0.00000 0.00387 0.00387 -2.97753 D53 -0.80217 0.00001 0.00000 0.00406 0.00406 -0.79812 D54 1.21984 -0.00001 0.00000 0.00398 0.00398 1.22383 D55 -1.61482 0.00001 0.00000 0.00487 0.00487 -1.60995 D56 0.56441 0.00001 0.00000 0.00505 0.00505 0.56946 D57 2.58643 -0.00001 0.00000 0.00498 0.00498 2.59140 D58 -0.11010 0.00001 0.00000 0.00500 0.00500 -0.10510 D59 2.01050 0.00000 0.00000 0.00344 0.00344 2.01394 D60 -2.21206 0.00000 0.00000 0.00368 0.00368 -2.20838 D61 -1.83696 0.00001 0.00000 0.00167 0.00167 -1.83528 D62 1.29434 -0.00001 0.00000 0.00121 0.00122 1.29555 D63 0.08647 0.00002 0.00000 0.00124 0.00124 0.08771 D64 -3.06542 0.00000 0.00000 0.00079 0.00078 -3.06464 D65 2.84268 0.00001 0.00000 0.00114 0.00114 2.84382 D66 -0.30921 -0.00002 0.00000 0.00068 0.00068 -0.30853 D67 0.00545 0.00000 0.00000 -0.00480 -0.00480 0.00065 D68 1.76394 0.00002 0.00000 -0.00274 -0.00274 1.76120 D69 -1.79177 -0.00001 0.00000 -0.00372 -0.00371 -1.79549 D70 -1.75778 -0.00002 0.00000 -0.00331 -0.00331 -1.76109 D71 0.00071 -0.00001 0.00000 -0.00125 -0.00125 -0.00054 D72 2.72818 -0.00003 0.00000 -0.00223 -0.00223 2.72595 D73 -2.64183 -0.00003 0.00000 -0.00330 -0.00330 -2.64512 D74 1.80107 0.00000 0.00000 -0.00334 -0.00334 1.79772 D75 -2.72363 0.00002 0.00000 -0.00128 -0.00128 -2.72491 D76 0.00384 -0.00001 0.00000 -0.00226 -0.00226 0.00158 D77 0.91702 -0.00001 0.00000 -0.00333 -0.00333 0.91369 D78 1.65546 0.00003 0.00000 -0.00093 -0.00092 1.65454 D79 -1.94931 0.00000 0.00000 -0.00093 -0.00093 -1.95023 D80 -0.14566 -0.00001 0.00000 -0.00069 -0.00069 -0.14635 D81 3.00510 0.00001 0.00000 -0.00029 -0.00029 3.00482 D82 0.14606 0.00001 0.00000 -0.00003 -0.00003 0.14603 D83 -3.00620 0.00004 0.00000 0.00090 0.00090 -3.00530 D84 1.83431 0.00002 0.00000 0.00150 0.00150 1.83581 D85 -0.08761 -0.00001 0.00000 0.00079 0.00079 -0.08681 D86 -2.84657 0.00002 0.00000 0.00157 0.00157 -2.84500 D87 2.23471 0.00000 0.00000 -0.00121 -0.00122 2.23350 D88 -1.29530 -0.00001 0.00000 0.00046 0.00046 -1.29484 D89 3.06597 -0.00005 0.00000 -0.00025 -0.00025 3.06572 D90 0.30701 -0.00001 0.00000 0.00052 0.00053 0.30754 D91 -0.89490 -0.00004 0.00000 -0.00225 -0.00226 -0.89716 D92 1.21949 0.00000 0.00000 0.00470 0.00470 1.22419 D93 -1.13891 0.00002 0.00000 0.00599 0.00600 -1.13292 D94 -2.82075 0.00000 0.00000 0.00729 0.00728 -2.81347 D95 0.00665 0.00000 0.00000 -0.00564 -0.00564 0.00101 D96 -2.16848 0.00002 0.00000 -0.00583 -0.00583 -2.17430 D97 2.06933 -0.00002 0.00000 -0.00622 -0.00622 2.06311 D98 2.18256 -0.00002 0.00000 -0.00622 -0.00622 2.17634 D99 0.00744 0.00000 0.00000 -0.00641 -0.00641 0.00103 D100 -2.03794 -0.00004 0.00000 -0.00680 -0.00680 -2.04474 D101 -2.05487 -0.00001 0.00000 -0.00609 -0.00609 -2.06096 D102 2.05319 0.00001 0.00000 -0.00628 -0.00628 2.04691 D103 0.00780 -0.00003 0.00000 -0.00667 -0.00667 0.00113 D104 0.74518 0.00001 0.00000 -0.00186 -0.00186 0.74331 D105 -1.44826 0.00002 0.00000 -0.00162 -0.00162 -1.44988 D106 2.76790 -0.00001 0.00000 -0.00180 -0.00180 2.76610 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.013557 0.001800 NO RMS Displacement 0.003093 0.001200 NO Predicted change in Energy=-1.217123D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.710866 1.568748 -0.150287 2 6 0 -2.633361 0.864212 1.023042 3 6 0 -2.707083 -0.529253 0.979050 4 6 0 -2.853882 -1.146482 -0.236140 5 6 0 -0.898463 -0.546032 -1.124583 6 6 0 -0.093191 -1.085840 -0.005201 7 8 0 0.334754 0.017892 0.731124 8 6 0 0.026920 1.203936 0.066059 9 6 0 -0.826273 0.821699 -1.082182 10 6 0 -3.590452 1.069714 -1.281976 11 6 0 -3.671846 -0.487532 -1.331727 12 1 0 -2.479456 2.617537 -0.147442 13 1 0 -2.291124 1.346922 1.917162 14 1 0 -2.420936 -1.100650 1.839985 15 1 0 -2.734778 -2.211991 -0.299775 16 1 0 -1.113102 -1.149128 -1.975890 17 8 0 0.181731 -2.204834 0.298921 18 8 0 0.415978 2.267036 0.438492 19 1 0 -0.974726 1.495901 -1.893230 20 1 0 -3.258161 1.472381 -2.229321 21 1 0 -4.584943 1.465864 -1.105200 22 1 0 -3.379149 -0.861485 -2.303580 23 1 0 -4.702947 -0.788343 -1.178369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370795 0.000000 3 C 2.382651 1.396107 0.000000 4 C 2.720349 2.382657 1.370842 0.000000 5 C 2.950652 3.100152 2.774285 2.230142 0.000000 6 C 3.730966 3.363398 2.847977 2.770997 1.480835 7 O 3.529566 3.100190 3.100582 3.529697 2.298365 8 C 2.770445 2.847512 3.363372 3.730256 2.310054 9 C 2.231188 2.774769 3.100193 2.949699 1.370291 10 C 1.517704 2.504269 2.906764 2.558874 3.143598 11 C 2.558822 2.906991 2.504435 1.517758 2.781723 12 H 1.074019 2.113734 3.350088 3.783636 3.669129 13 H 2.121258 1.072188 2.138484 3.342226 3.843825 14 H 3.342294 2.138505 1.072186 2.121282 3.378489 15 H 3.783769 3.350097 2.113709 1.074032 2.613002 16 H 3.643148 3.918969 3.414190 2.461108 1.065138 17 O 4.775858 4.227071 3.408136 3.259040 2.438198 18 O 3.257518 3.407063 4.226695 4.774853 3.476249 19 H 2.461166 3.413904 3.918202 3.641341 2.183146 20 H 2.152023 3.367211 3.821502 3.315819 3.295847 21 H 2.105851 2.949588 3.442521 3.252106 4.199789 22 H 3.315013 3.821079 3.367152 2.152078 2.764661 23 H 3.252878 3.443883 2.950433 2.105968 3.812571 6 7 8 9 10 6 C 0.000000 7 O 1.394107 0.000000 8 C 2.294031 1.394192 0.000000 9 C 2.309979 2.298296 1.480710 0.000000 10 C 4.302023 4.534990 3.862719 2.782466 0.000000 11 C 3.863213 4.534716 4.300668 3.142236 1.560166 12 H 4.407890 3.930625 2.885442 2.613769 2.217484 13 H 3.800621 3.173049 2.969908 3.379011 3.464042 14 H 2.970408 3.174040 3.801306 3.844143 3.978051 15 H 2.886689 3.931559 4.407876 3.668492 3.530791 16 H 2.219874 3.284227 3.317547 2.182921 3.397358 17 O 1.191729 2.269520 3.420219 3.476121 5.239395 18 O 3.420218 2.269555 1.191744 2.438162 4.521623 19 H 3.317702 3.284278 2.219765 1.065076 2.719795 20 H 4.637698 4.877378 4.016540 2.766478 1.081674 21 H 5.281764 5.447212 4.765473 3.813539 1.084987 22 H 4.016268 4.876044 4.634918 3.292735 2.194961 23 H 4.765992 5.447440 5.281043 4.198820 2.168123 11 12 13 14 15 11 C 0.000000 12 H 3.530691 0.000000 13 H 3.978303 2.431568 0.000000 14 H 3.464166 4.216421 2.452227 0.000000 15 H 2.217381 4.838671 4.216338 2.431491 0.000000 16 H 2.720263 4.404306 4.772197 4.034065 2.562982 17 O 4.523073 5.525977 4.620464 3.219934 2.977333 18 O 5.237521 2.974846 3.218925 4.620992 5.525757 19 H 3.394665 2.563212 4.034128 4.771844 4.402880 20 H 2.195010 2.500397 4.259604 4.886787 4.191859 21 H 2.168137 2.583936 3.796107 4.465875 4.195049 22 H 1.081671 4.190701 4.886260 4.259637 2.500863 23 H 1.084977 4.196038 4.467500 3.796784 2.583097 16 17 18 19 20 16 H 0.000000 17 O 2.822387 0.000000 18 O 4.453931 4.480175 0.000000 19 H 2.649936 4.454027 2.822346 0.000000 20 H 3.396737 5.634428 4.609556 2.308157 0.000000 21 H 4.432828 6.177925 5.294721 3.695343 1.738976 22 H 2.307616 4.610582 5.631128 3.392184 2.338180 23 H 3.695023 5.296122 6.176809 4.430398 2.881454 21 22 23 21 H 0.000000 22 H 2.882118 0.000000 23 H 2.258479 1.738934 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 1.254566 -1.359625 0.315968 2 6 0 0.817488 -0.697554 1.433868 3 6 0 0.817067 0.698554 1.433787 4 6 0 1.253172 1.360723 0.315506 5 6 0 -0.345600 0.685582 -1.085081 6 6 0 -1.456825 1.146290 -0.221483 7 8 0 -2.002961 -0.001284 0.351530 8 6 0 -1.454862 -1.147740 -0.222054 9 6 0 -0.344811 -0.684708 -1.085702 10 6 0 2.378459 -0.779139 -0.522678 11 6 0 2.377196 0.781026 -0.523607 12 1 0 1.094251 -2.418792 0.238624 13 1 0 0.273436 -1.225717 2.191918 14 1 0 0.272979 1.226511 2.191952 15 1 0 1.092573 2.419879 0.238420 16 1 0 0.057057 1.325774 -1.835108 17 8 0 -1.870701 2.238954 0.013060 18 8 0 -1.866663 -2.241219 0.012421 19 1 0 0.059587 -1.324161 -1.835335 20 1 0 2.342322 -1.168809 -1.531078 21 1 0 3.308621 -1.127288 -0.085886 22 1 0 2.339387 1.169368 -1.532454 23 1 0 3.307281 1.131189 -0.088289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365879 0.8949855 0.6724856 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6743734550 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000822 -0.000072 -0.000144 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610368067 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088437 -0.000044277 -0.000077720 2 6 -0.000026584 -0.000042057 0.000040760 3 6 -0.000017633 0.000048169 0.000027577 4 6 0.000058426 -0.000006415 -0.000077700 5 6 0.000013281 -0.000008859 -0.000049656 6 6 -0.000028886 0.000055477 -0.000019613 7 8 0.000003281 0.000006441 0.000042085 8 6 -0.000009649 -0.000057300 0.000006756 9 6 -0.000079808 0.000072144 0.000044543 10 6 0.000000024 0.000003557 0.000016380 11 6 -0.000003287 0.000004890 0.000009223 12 1 0.000006096 -0.000001439 -0.000001151 13 1 0.000001712 -0.000000412 -0.000001840 14 1 0.000006151 0.000000826 -0.000001099 15 1 0.000017725 0.000003784 -0.000007773 16 1 -0.000054480 -0.000015915 0.000053716 17 8 0.000009736 0.000013360 0.000011930 18 8 0.000024784 -0.000024864 -0.000007054 19 1 -0.000008215 0.000003278 -0.000009883 20 1 -0.000004770 -0.000007071 -0.000000038 21 1 0.000004206 0.000006312 -0.000004869 22 1 -0.000001968 -0.000004640 0.000001289 23 1 0.000001419 -0.000004989 0.000004138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088437 RMS 0.000031334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063746 RMS 0.000011703 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 25 29 30 31 32 33 34 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02588 0.00099 0.00590 0.01118 0.01460 Eigenvalues --- 0.01824 0.02034 0.02148 0.02247 0.02449 Eigenvalues --- 0.02588 0.03404 0.03590 0.03818 0.04025 Eigenvalues --- 0.04283 0.04654 0.04731 0.04988 0.05344 Eigenvalues --- 0.05497 0.06032 0.06462 0.06538 0.07072 Eigenvalues --- 0.07500 0.08341 0.08620 0.08888 0.09703 Eigenvalues --- 0.10634 0.11409 0.11780 0.13536 0.15237 Eigenvalues --- 0.15681 0.17472 0.21245 0.24314 0.25011 Eigenvalues --- 0.25781 0.28414 0.30121 0.30788 0.32080 Eigenvalues --- 0.33316 0.35260 0.35406 0.35555 0.35719 Eigenvalues --- 0.36423 0.36427 0.36738 0.36987 0.36989 Eigenvalues --- 0.37340 0.37597 0.38161 0.42236 0.42691 Eigenvalues --- 0.45695 1.11266 1.115171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R2 R9 D72 D66 D4 1 0.43625 0.39813 0.19904 0.17849 -0.17626 D75 R12 D86 D65 D78 1 -0.17075 0.16840 -0.16406 0.15422 -0.14881 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06930 -0.07475 -0.00006 -0.02588 2 R2 -0.31089 0.43625 0.00000 0.00099 3 R3 0.01901 -0.01105 0.00000 0.00590 4 R4 0.00276 0.00018 -0.00001 0.01118 5 R5 -0.04874 0.08247 0.00001 0.01460 6 R6 -0.00063 0.00190 0.00000 0.01824 7 R7 0.06802 -0.06214 -0.00002 0.02034 8 R8 -0.00063 -0.00010 -0.00001 0.02148 9 R9 -0.32015 0.39813 -0.00001 0.02247 10 R10 0.02209 -0.01342 0.00000 0.02449 11 R11 0.00274 0.00068 0.00000 0.02588 12 R12 -0.03020 0.16840 -0.00003 0.03404 13 R13 0.01385 -0.00011 -0.00003 0.03590 14 R14 0.08367 -0.04835 0.00001 0.03818 15 R15 0.01362 -0.00677 -0.00001 0.04025 16 R16 -0.00491 -0.00105 -0.00001 0.04283 17 R17 -0.00061 0.00426 -0.00001 0.04654 18 R18 -0.00306 -0.00330 0.00002 0.04731 19 R19 0.01624 0.00823 0.00000 0.04988 20 R20 -0.00060 0.00247 -0.00002 0.05344 21 R21 0.00784 -0.00129 -0.00005 0.05497 22 R22 0.10893 0.11852 0.00000 0.06032 23 R23 0.00411 -0.00132 0.00003 0.06462 24 R24 0.01134 0.00134 0.00000 0.06538 25 R25 -0.00145 0.00217 0.00002 0.07072 26 R26 0.00095 0.00303 0.00001 0.07500 27 R27 -0.00191 -0.00049 -0.00002 0.08341 28 A1 0.04119 -0.04462 0.00002 0.08620 29 A2 -0.04013 0.03913 -0.00003 0.08888 30 A3 -0.01804 0.00195 0.00002 0.09703 31 A4 0.07707 -0.04961 0.00000 0.10634 32 A5 0.03617 -0.05293 -0.00001 0.11409 33 A6 -0.00339 0.01794 0.00000 0.11780 34 A7 -0.01508 0.01438 0.00001 0.13536 35 A8 0.00477 -0.01041 0.00000 0.15237 36 A9 0.02161 -0.01456 0.00000 0.15681 37 A10 -0.01656 0.00777 -0.00001 0.17472 38 A11 0.02255 -0.01673 -0.00003 0.21245 39 A12 0.00468 -0.00007 0.00002 0.24314 40 A13 0.04984 -0.04196 0.00000 0.25011 41 A14 -0.03968 0.03157 0.00002 0.25781 42 A15 -0.01467 0.00382 0.00007 0.28414 43 A16 0.05766 -0.06190 -0.00001 0.30121 44 A17 0.06067 -0.03965 -0.00001 0.30788 45 A18 0.03790 -0.03223 0.00001 0.32080 46 A19 -0.00511 0.01041 0.00000 0.33316 47 A20 0.05344 -0.03001 0.00000 0.35260 48 A21 0.03519 -0.01768 0.00000 0.35406 49 A22 0.02183 -0.07595 0.00000 0.35555 50 A23 0.00402 0.00165 0.00000 0.35719 51 A24 0.13853 -0.10289 0.00000 0.36423 52 A25 -0.01179 0.02545 0.00000 0.36427 53 A26 0.00539 0.00168 0.00000 0.36738 54 A27 -0.06524 0.04698 0.00000 0.36987 55 A28 0.01221 -0.02274 0.00000 0.36989 56 A29 -0.01037 0.00073 0.00002 0.37340 57 A30 -0.00179 0.02223 0.00001 0.37597 58 A31 0.01005 0.01425 0.00000 0.38161 59 A32 0.01520 -0.01062 0.00003 0.42236 60 A33 -0.00327 0.02416 0.00001 0.42691 61 A34 -0.01194 -0.01399 -0.00006 0.45695 62 A35 0.00919 -0.03587 -0.00001 1.11266 63 A36 0.02693 -0.02660 -0.00002 1.11517 64 A37 0.13689 -0.09093 0.000001000.00000 65 A38 -0.02002 -0.00153 0.000001000.00000 66 A39 -0.07657 0.03195 0.000001000.00000 67 A40 0.00474 -0.02370 0.000001000.00000 68 A41 0.02316 0.03727 0.000001000.00000 69 A42 0.03187 -0.04226 0.000001000.00000 70 A43 0.09061 -0.04948 0.000001000.00000 71 A44 -0.02003 0.01687 0.000001000.00000 72 A45 -0.00457 0.01961 0.000001000.00000 73 A46 0.00956 -0.00841 0.000001000.00000 74 A47 0.01092 0.00072 0.000001000.00000 75 A48 0.00503 -0.01970 0.000001000.00000 76 A49 0.00030 -0.01193 0.000001000.00000 77 A50 -0.00791 0.01231 0.000001000.00000 78 A51 -0.00639 0.00328 0.000001000.00000 79 A52 0.00695 0.00197 0.000001000.00000 80 A53 -0.00031 -0.01299 0.000001000.00000 81 A54 0.00410 0.00397 0.000001000.00000 82 A55 0.00477 -0.00901 0.000001000.00000 83 A56 -0.14561 0.12242 0.000001000.00000 84 A57 -0.08786 0.06791 0.000001000.00000 85 D1 0.02581 -0.05031 0.000001000.00000 86 D2 0.07942 -0.09968 0.000001000.00000 87 D3 0.13246 -0.12690 0.000001000.00000 88 D4 0.18607 -0.17626 0.000001000.00000 89 D5 -0.03692 0.03888 0.000001000.00000 90 D6 0.01669 -0.01048 0.000001000.00000 91 D7 -0.00861 0.02691 0.000001000.00000 92 D8 0.00101 0.04557 0.000001000.00000 93 D9 -0.03432 0.01648 0.000001000.00000 94 D10 0.01000 0.00429 0.000001000.00000 95 D11 0.01962 0.02295 0.000001000.00000 96 D12 -0.01571 -0.00614 0.000001000.00000 97 D13 -0.00771 0.00415 0.000001000.00000 98 D14 0.00191 0.02281 0.000001000.00000 99 D15 -0.03342 -0.00629 0.000001000.00000 100 D16 -0.14963 0.13428 0.000001000.00000 101 D17 -0.14552 0.10570 0.000001000.00000 102 D18 -0.14890 0.11445 0.000001000.00000 103 D19 -0.06220 0.05928 0.000001000.00000 104 D20 -0.05808 0.03070 0.000001000.00000 105 D21 -0.06147 0.03945 0.000001000.00000 106 D22 0.01860 -0.02359 0.000001000.00000 107 D23 0.02272 -0.05217 0.000001000.00000 108 D24 0.01933 -0.04342 0.000001000.00000 109 D25 0.01466 0.00179 0.000001000.00000 110 D26 0.06271 -0.03829 0.000001000.00000 111 D27 -0.03623 0.05032 0.000001000.00000 112 D28 0.01182 0.01023 0.000001000.00000 113 D29 -0.03861 0.04056 0.000001000.00000 114 D30 -0.13131 0.10555 0.000001000.00000 115 D31 0.03240 -0.02204 0.000001000.00000 116 D32 -0.04568 0.04326 0.000001000.00000 117 D33 -0.08952 0.08329 0.000001000.00000 118 D34 -0.18222 0.14828 0.000001000.00000 119 D35 -0.01850 0.02069 0.000001000.00000 120 D36 -0.09659 0.08599 0.000001000.00000 121 D37 0.00060 -0.00297 0.000001000.00000 122 D38 0.00434 -0.00250 0.000001000.00000 123 D39 0.01836 -0.01245 0.000001000.00000 124 D40 -0.01942 0.01435 0.000001000.00000 125 D41 -0.01569 0.01481 0.000001000.00000 126 D42 -0.00166 0.00486 0.000001000.00000 127 D43 -0.00650 0.01198 0.000001000.00000 128 D44 -0.00277 0.01244 0.000001000.00000 129 D45 0.01126 0.00249 0.000001000.00000 130 D46 0.09826 -0.08098 0.000001000.00000 131 D47 0.08705 -0.08636 0.000001000.00000 132 D48 0.09333 -0.09425 0.000001000.00000 133 D49 0.01054 -0.01371 0.000001000.00000 134 D50 -0.00068 -0.01909 0.000001000.00000 135 D51 0.00561 -0.02698 0.000001000.00000 136 D52 -0.06330 0.04178 0.000001000.00000 137 D53 -0.07451 0.03640 0.000001000.00000 138 D54 -0.06823 0.02850 0.000001000.00000 139 D55 0.00686 0.00297 0.000001000.00000 140 D56 -0.00435 -0.00241 0.000001000.00000 141 D57 0.00193 -0.01030 0.000001000.00000 142 D58 0.01855 -0.01111 0.000001000.00000 143 D59 0.02161 -0.00888 0.000001000.00000 144 D60 -0.00222 0.01182 0.000001000.00000 145 D61 -0.03671 -0.01037 0.000001000.00000 146 D62 -0.03144 0.01390 0.000001000.00000 147 D63 -0.02654 -0.03215 0.000001000.00000 148 D64 -0.02127 -0.00788 0.000001000.00000 149 D65 -0.21147 0.15422 0.000001000.00000 150 D66 -0.20620 0.17849 0.000001000.00000 151 D67 0.00292 -0.01243 0.000001000.00000 152 D68 0.02901 -0.05704 0.000001000.00000 153 D69 -0.15103 0.12437 0.000001000.00000 154 D70 -0.01858 0.06223 0.000001000.00000 155 D71 0.00750 0.01763 0.000001000.00000 156 D72 -0.17254 0.19904 0.000001000.00000 157 D73 -0.02353 0.10402 0.000001000.00000 158 D74 0.16029 -0.12614 0.000001000.00000 159 D75 0.18638 -0.17075 0.000001000.00000 160 D76 0.00633 0.01066 0.000001000.00000 161 D77 0.15534 -0.08435 0.000001000.00000 162 D78 0.10727 -0.14881 0.000001000.00000 163 D79 -0.09779 0.06711 0.000001000.00000 164 D80 0.03483 0.03426 0.000001000.00000 165 D81 0.03021 0.01278 0.000001000.00000 166 D82 -0.03010 -0.02272 0.000001000.00000 167 D83 -0.03058 -0.06582 0.000001000.00000 168 D84 0.03019 -0.04600 0.000001000.00000 169 D85 0.01422 0.00281 0.000001000.00000 170 D86 0.20773 -0.16406 0.000001000.00000 171 D87 0.03563 -0.11852 0.000001000.00000 172 D88 0.03065 0.00211 0.000001000.00000 173 D89 0.01467 0.05093 0.000001000.00000 174 D90 0.20818 -0.11595 0.000001000.00000 175 D91 0.03608 -0.07041 0.000001000.00000 176 D92 -0.01577 -0.00263 0.000001000.00000 177 D93 -0.02826 0.10636 0.000001000.00000 178 D94 -0.14974 0.07446 0.000001000.00000 179 D95 0.03507 -0.03262 0.000001000.00000 180 D96 0.04969 -0.03624 0.000001000.00000 181 D97 0.04156 -0.02013 0.000001000.00000 182 D98 0.02233 0.00651 0.000001000.00000 183 D99 0.03695 0.00290 0.000001000.00000 184 D100 0.02882 0.01901 0.000001000.00000 185 D101 0.03209 -0.01960 0.000001000.00000 186 D102 0.04671 -0.02321 0.000001000.00000 187 D103 0.03857 -0.00710 0.000001000.00000 188 D104 -0.04065 0.04674 0.000001000.00000 189 D105 -0.01924 0.00964 0.000001000.00000 190 D106 -0.03150 0.04016 0.000001000.00000 RFO step: Lambda0=1.531138760D-07 Lambda=-2.65452143D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035365 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59043 0.00003 0.00000 -0.00008 -0.00008 2.59034 R2 4.21633 -0.00006 0.00000 0.00003 0.00003 4.21637 R3 2.86805 0.00000 0.00000 -0.00001 -0.00001 2.86803 R4 2.02960 0.00000 0.00000 0.00000 0.00000 2.02961 R5 2.63826 -0.00005 0.00000 0.00010 0.00010 2.63836 R6 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R7 2.59052 0.00002 0.00000 -0.00011 -0.00011 2.59041 R8 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R9 4.21436 -0.00004 0.00000 0.00104 0.00104 4.21540 R10 2.86815 -0.00001 0.00000 -0.00007 -0.00007 2.86808 R11 2.02963 0.00000 0.00000 0.00000 0.00000 2.02962 R12 4.65082 -0.00005 0.00000 0.00005 0.00005 4.65087 R13 2.79837 -0.00001 0.00000 -0.00006 -0.00006 2.79832 R14 2.58947 -0.00001 0.00000 -0.00012 -0.00012 2.58935 R15 2.01282 0.00000 0.00000 -0.00004 -0.00004 2.01278 R16 2.63448 -0.00002 0.00000 0.00000 0.00000 2.63448 R17 2.25204 -0.00001 0.00000 0.00000 0.00000 2.25205 R18 2.63464 -0.00003 0.00000 -0.00010 -0.00010 2.63454 R19 2.79814 0.00001 0.00000 0.00008 0.00008 2.79822 R20 2.25207 -0.00002 0.00000 -0.00001 -0.00001 2.25206 R21 2.01270 0.00001 0.00000 0.00000 0.00000 2.01270 R22 5.22788 -0.00002 0.00000 -0.00063 -0.00063 5.22725 R23 2.94829 0.00001 0.00000 0.00001 0.00001 2.94830 R24 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R25 2.05033 0.00000 0.00000 0.00000 0.00000 2.05033 R26 2.04406 0.00000 0.00000 0.00000 0.00000 2.04407 R27 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 A1 1.70889 0.00001 0.00000 0.00003 0.00003 1.70893 A2 2.09673 0.00000 0.00000 0.00006 0.00006 2.09679 A3 2.07995 0.00000 0.00000 -0.00003 -0.00003 2.07993 A4 1.63884 0.00001 0.00000 0.00001 0.00001 1.63886 A5 1.71739 -0.00001 0.00000 -0.00014 -0.00014 1.71725 A6 2.03524 0.00000 0.00000 0.00000 0.00000 2.03525 A7 2.07491 0.00000 0.00000 0.00001 0.00001 2.07492 A8 2.09491 0.00000 0.00000 -0.00004 -0.00004 2.09487 A9 2.08575 0.00000 0.00000 -0.00003 -0.00003 2.08572 A10 2.07486 0.00000 0.00000 0.00002 0.00002 2.07488 A11 2.08578 0.00000 0.00000 -0.00006 -0.00006 2.08572 A12 2.09489 0.00000 0.00000 0.00001 0.00001 2.09490 A13 1.70926 0.00000 0.00000 -0.00012 -0.00012 1.70914 A14 2.09684 0.00000 0.00000 -0.00002 -0.00002 2.09682 A15 2.07982 0.00000 0.00000 0.00005 0.00005 2.07988 A16 2.15481 0.00001 0.00000 -0.00013 -0.00013 2.15468 A17 1.63893 0.00000 0.00000 -0.00007 -0.00007 1.63885 A18 1.71759 0.00000 0.00000 -0.00009 -0.00009 1.71750 A19 2.03500 0.00000 0.00000 0.00008 0.00008 2.03508 A20 1.44183 0.00000 0.00000 -0.00016 -0.00016 1.44166 A21 1.44911 -0.00001 0.00000 0.00003 0.00003 1.44914 A22 1.64839 0.00000 0.00000 -0.00046 -0.00046 1.64794 A23 1.87822 0.00000 0.00000 0.00002 0.00002 1.87824 A24 1.56006 -0.00001 0.00000 -0.00048 -0.00048 1.55958 A25 1.88789 -0.00002 0.00000 0.00002 0.00002 1.88792 A26 2.10289 0.00001 0.00000 0.00006 0.00006 2.10295 A27 2.21493 0.00001 0.00000 0.00030 0.00030 2.21523 A28 1.85206 0.00004 0.00000 0.00006 0.00006 1.85212 A29 2.29246 0.00000 0.00000 0.00003 0.00003 2.29249 A30 2.13861 -0.00004 0.00000 -0.00009 -0.00009 2.13852 A31 1.93241 -0.00003 0.00000 -0.00011 -0.00011 1.93230 A32 1.85203 0.00003 0.00000 0.00007 0.00007 1.85210 A33 2.13852 -0.00003 0.00000 -0.00003 -0.00003 2.13849 A34 2.29259 0.00001 0.00000 -0.00005 -0.00005 2.29254 A35 1.87824 0.00000 0.00000 -0.00005 -0.00005 1.87819 A36 1.64725 0.00001 0.00000 0.00023 0.00023 1.64748 A37 1.55917 0.00000 0.00000 -0.00032 -0.00032 1.55885 A38 1.88811 -0.00001 0.00000 -0.00008 -0.00008 1.88803 A39 2.21545 0.00000 0.00000 0.00008 0.00008 2.21553 A40 1.74733 0.00000 0.00000 -0.00049 -0.00049 1.74684 A41 2.10298 0.00001 0.00000 0.00008 0.00008 2.10306 A42 2.44550 0.00002 0.00000 0.00053 0.00053 2.44603 A43 0.94324 0.00000 0.00000 0.00001 0.00001 0.94325 A44 1.96298 -0.00001 0.00000 0.00002 0.00002 1.96300 A45 1.93116 0.00000 0.00000 0.00005 0.00005 1.93122 A46 1.86468 0.00000 0.00000 0.00001 0.00001 1.86469 A47 1.93871 0.00000 0.00000 -0.00006 -0.00006 1.93865 A48 1.89844 0.00001 0.00000 0.00003 0.00003 1.89847 A49 1.86330 -0.00001 0.00000 -0.00005 -0.00005 1.86325 A50 1.96299 0.00000 0.00000 0.00002 0.00002 1.96301 A51 1.93118 0.00000 0.00000 0.00000 0.00000 1.93117 A52 1.86478 -0.00001 0.00000 -0.00005 -0.00005 1.86473 A53 1.93864 0.00000 0.00000 -0.00001 -0.00001 1.93863 A54 1.89843 0.00001 0.00000 0.00006 0.00006 1.89849 A55 1.86325 0.00000 0.00000 -0.00001 -0.00001 1.86325 A56 1.13398 0.00000 0.00000 0.00049 0.00049 1.13447 A57 1.38913 -0.00001 0.00000 0.00032 0.00032 1.38944 D1 -1.13101 0.00000 0.00000 -0.00007 -0.00007 -1.13108 D2 1.75912 -0.00001 0.00000 -0.00038 -0.00038 1.75875 D3 0.60053 0.00002 0.00000 -0.00002 -0.00002 0.60051 D4 -2.79253 0.00001 0.00000 -0.00033 -0.00033 -2.79286 D5 -2.95085 0.00001 0.00000 0.00008 0.00008 -2.95077 D6 -0.06073 0.00000 0.00000 -0.00022 -0.00022 -0.06095 D7 0.98083 0.00000 0.00000 0.00048 0.00048 0.98132 D8 -0.95036 0.00001 0.00000 0.00049 0.00049 -0.94986 D9 -3.05407 0.00000 0.00000 0.00043 0.00043 -3.05364 D10 -1.13388 0.00000 0.00000 0.00041 0.00041 -1.13346 D11 -3.06507 0.00001 0.00000 0.00043 0.00043 -3.06464 D12 1.11440 0.00000 0.00000 0.00036 0.00036 1.11477 D13 3.09612 0.00000 0.00000 0.00043 0.00043 3.09655 D14 1.16493 0.00001 0.00000 0.00044 0.00044 1.16537 D15 -0.93879 0.00000 0.00000 0.00038 0.00038 -0.93841 D16 -0.56584 -0.00001 0.00000 0.00052 0.00052 -0.56532 D17 -2.74532 -0.00001 0.00000 0.00054 0.00054 -2.74478 D18 1.51593 -0.00001 0.00000 0.00057 0.00057 1.51650 D19 1.20539 0.00000 0.00000 0.00058 0.00058 1.20597 D20 -0.97409 0.00000 0.00000 0.00060 0.00060 -0.97349 D21 -2.99602 0.00001 0.00000 0.00063 0.00063 -2.99539 D22 2.97540 0.00000 0.00000 0.00043 0.00043 2.97583 D23 0.79592 0.00000 0.00000 0.00045 0.00045 0.79637 D24 -1.22601 0.00000 0.00000 0.00048 0.00048 -1.22553 D25 0.00054 0.00000 0.00000 -0.00033 -0.00033 0.00020 D26 2.89183 -0.00001 0.00000 -0.00046 -0.00046 2.89136 D27 -2.89093 0.00001 0.00000 -0.00003 -0.00003 -2.89096 D28 0.00036 0.00000 0.00000 -0.00016 -0.00016 0.00019 D29 1.13111 -0.00001 0.00000 0.00002 0.00002 1.13113 D30 -0.60077 -0.00001 0.00000 0.00018 0.00018 -0.60059 D31 2.95139 -0.00001 0.00000 -0.00015 -0.00015 2.95123 D32 1.17697 -0.00001 0.00000 -0.00016 -0.00016 1.17681 D33 -1.75884 0.00000 0.00000 0.00016 0.00016 -1.75868 D34 2.79246 0.00000 0.00000 0.00032 0.00032 2.79278 D35 0.06143 0.00000 0.00000 -0.00001 -0.00001 0.06142 D36 -1.71298 0.00000 0.00000 -0.00001 -0.00001 -1.71300 D37 0.94938 -0.00001 0.00000 0.00032 0.00032 0.94969 D38 -0.98201 0.00001 0.00000 0.00046 0.00046 -0.98155 D39 3.05311 0.00000 0.00000 0.00032 0.00032 3.05343 D40 3.06428 -0.00001 0.00000 0.00027 0.00027 3.06454 D41 1.13290 0.00001 0.00000 0.00041 0.00041 1.13330 D42 -1.11518 -0.00001 0.00000 0.00027 0.00027 -1.11491 D43 -1.16592 -0.00001 0.00000 0.00032 0.00032 -1.16560 D44 -3.09730 0.00001 0.00000 0.00046 0.00046 -3.09685 D45 0.93781 0.00000 0.00000 0.00032 0.00032 0.93813 D46 0.56445 0.00001 0.00000 0.00033 0.00033 0.56478 D47 2.74386 0.00001 0.00000 0.00033 0.00033 2.74419 D48 -1.51738 0.00000 0.00000 0.00029 0.00029 -1.51710 D49 -1.20728 0.00001 0.00000 0.00052 0.00052 -1.20676 D50 0.97213 0.00000 0.00000 0.00052 0.00052 0.97264 D51 2.99407 0.00000 0.00000 0.00048 0.00048 2.99455 D52 -2.97753 0.00001 0.00000 0.00065 0.00065 -2.97687 D53 -0.79812 0.00001 0.00000 0.00065 0.00065 -0.79747 D54 1.22383 0.00000 0.00000 0.00061 0.00061 1.22443 D55 -1.60995 0.00000 0.00000 0.00059 0.00059 -1.60936 D56 0.56946 0.00000 0.00000 0.00058 0.00058 0.57004 D57 2.59140 0.00000 0.00000 0.00054 0.00054 2.59194 D58 -0.10510 -0.00001 0.00000 0.00039 0.00039 -0.10472 D59 2.01394 -0.00001 0.00000 0.00022 0.00022 2.01416 D60 -2.20838 0.00000 0.00000 0.00033 0.00033 -2.20805 D61 -1.83528 0.00000 0.00000 0.00014 0.00014 -1.83514 D62 1.29555 0.00000 0.00000 0.00016 0.00016 1.29572 D63 0.08771 0.00000 0.00000 0.00000 0.00000 0.08771 D64 -3.06464 0.00000 0.00000 0.00002 0.00002 -3.06462 D65 2.84382 0.00001 0.00000 0.00097 0.00097 2.84478 D66 -0.30853 0.00001 0.00000 0.00099 0.00099 -0.30754 D67 0.00065 0.00000 0.00000 -0.00052 -0.00052 0.00013 D68 1.76120 0.00000 0.00000 -0.00032 -0.00032 1.76089 D69 -1.79549 0.00000 0.00000 -0.00009 -0.00009 -1.79558 D70 -1.76109 0.00000 0.00000 -0.00003 -0.00003 -1.76112 D71 -0.00054 0.00001 0.00000 0.00018 0.00018 -0.00036 D72 2.72595 0.00000 0.00000 0.00040 0.00040 2.72635 D73 -2.64512 0.00000 0.00000 -0.00001 -0.00001 -2.64514 D74 1.79772 -0.00001 0.00000 -0.00100 -0.00100 1.79672 D75 -2.72491 0.00000 0.00000 -0.00080 -0.00080 -2.72571 D76 0.00158 -0.00001 0.00000 -0.00057 -0.00057 0.00101 D77 0.91369 -0.00001 0.00000 -0.00099 -0.00099 0.91271 D78 1.65454 -0.00001 0.00000 -0.00081 -0.00081 1.65373 D79 -1.95023 0.00000 0.00000 0.00027 0.00027 -1.94996 D80 -0.14635 0.00000 0.00000 -0.00018 -0.00018 -0.14653 D81 3.00482 0.00000 0.00000 -0.00020 -0.00020 3.00462 D82 0.14603 0.00001 0.00000 0.00029 0.00029 0.14632 D83 -3.00530 0.00001 0.00000 0.00037 0.00037 -3.00493 D84 1.83581 -0.00001 0.00000 -0.00028 -0.00028 1.83553 D85 -0.08681 -0.00001 0.00000 -0.00029 -0.00029 -0.08711 D86 -2.84500 0.00000 0.00000 -0.00050 -0.00050 -2.84550 D87 2.23350 -0.00001 0.00000 -0.00070 -0.00070 2.23280 D88 -1.29484 -0.00001 0.00000 -0.00037 -0.00037 -1.29522 D89 3.06572 -0.00001 0.00000 -0.00039 -0.00039 3.06533 D90 0.30754 0.00000 0.00000 -0.00060 -0.00060 0.30693 D91 -0.89716 -0.00001 0.00000 -0.00080 -0.00080 -0.89795 D92 1.22419 0.00000 0.00000 0.00066 0.00066 1.22485 D93 -1.13292 0.00001 0.00000 0.00097 0.00097 -1.13195 D94 -2.81347 0.00000 0.00000 0.00115 0.00115 -2.81232 D95 0.00101 0.00000 0.00000 -0.00062 -0.00062 0.00038 D96 -2.17430 0.00000 0.00000 -0.00062 -0.00062 -2.17493 D97 2.06311 0.00000 0.00000 -0.00064 -0.00064 2.06247 D98 2.17634 0.00000 0.00000 -0.00058 -0.00058 2.17576 D99 0.00103 0.00000 0.00000 -0.00058 -0.00058 0.00045 D100 -2.04474 0.00000 0.00000 -0.00060 -0.00060 -2.04534 D101 -2.06096 0.00000 0.00000 -0.00066 -0.00066 -2.06163 D102 2.04691 0.00000 0.00000 -0.00066 -0.00066 2.04625 D103 0.00113 0.00000 0.00000 -0.00068 -0.00068 0.00045 D104 0.74331 -0.00001 0.00000 -0.00031 -0.00031 0.74300 D105 -1.44988 0.00000 0.00000 -0.00033 -0.00033 -1.45021 D106 2.76610 -0.00001 0.00000 -0.00030 -0.00030 2.76580 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001399 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-5.618665D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3708 1.3221 1.5142 -DE/DX = 0.0 ! ! R2 R(1,9) 2.2312 2.195 1.5503 -DE/DX = -0.0001 ! ! R3 R(1,10) 1.5177 1.5189 1.5522 -DE/DX = 0.0 ! ! R4 R(1,12) 1.074 1.0732 1.0798 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3961 1.4757 1.3195 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0722 1.0729 1.071 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3708 1.3221 1.5143 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0722 1.0729 1.071 -DE/DX = 0.0 ! ! R9 R(4,5) 2.2301 2.2118 1.5503 -DE/DX = 0.0 ! ! R10 R(4,11) 1.5178 1.5189 1.5521 -DE/DX = 0.0 ! ! R11 R(4,15) 1.074 1.0732 1.0797 -DE/DX = 0.0 ! ! R12 R(4,16) 2.4611 1.2754 2.173 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4808 1.4981 1.5175 -DE/DX = 0.0 ! ! R14 R(5,9) 1.3703 1.3158 1.535 -DE/DX = 0.0 ! ! R15 R(5,16) 1.0651 1.0649 1.0818 -DE/DX = 0.0 ! ! R16 R(6,7) 1.3941 1.3905 1.3817 -DE/DX = 0.0 ! ! R17 R(6,17) 1.1917 1.186 1.1893 -DE/DX = 0.0 ! ! R18 R(7,8) 1.3942 1.3905 1.3817 -DE/DX = 0.0 ! ! R19 R(8,9) 1.4807 1.4981 1.5175 -DE/DX = 0.0 ! ! R20 R(8,18) 1.1917 1.186 1.1894 -DE/DX = 0.0 ! ! R21 R(9,19) 1.0651 1.0649 1.0818 -DE/DX = 0.0 ! ! R22 R(9,20) 2.7665 1.1325 2.7051 -DE/DX = 0.0 ! ! R23 R(10,11) 1.5602 1.5439 1.5611 -DE/DX = 0.0 ! ! R24 R(10,20) 1.0817 1.0885 1.0841 -DE/DX = 0.0 ! ! R25 R(10,21) 1.085 1.0833 1.0816 -DE/DX = 0.0 ! ! R26 R(11,22) 1.0817 1.0833 1.084 -DE/DX = 0.0 ! ! R27 R(11,23) 1.085 1.0885 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,9) 97.9124 95.6999 107.8286 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.1336 120.5481 108.0515 -DE/DX = 0.0 ! ! A3 A(2,1,12) 119.1724 121.1534 112.5105 -DE/DX = 0.0 ! ! A4 A(9,1,10) 93.8987 58.1556 106.7493 -DE/DX = 0.0 ! ! A5 A(9,1,12) 98.3993 112.6457 109.7707 -DE/DX = 0.0 ! ! A6 A(10,1,12) 116.6109 118.2326 111.6909 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.8836 120.6635 114.7492 -DE/DX = 0.0 ! ! A8 A(1,2,13) 120.0297 121.1706 121.0774 -DE/DX = 0.0 ! ! A9 A(3,2,13) 119.5044 118.1623 124.1733 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.8809 120.6635 114.7506 -DE/DX = 0.0 ! ! A11 A(2,3,14) 119.5066 118.1623 124.1692 -DE/DX = 0.0 ! ! A12 A(4,3,14) 120.0281 121.1706 121.0801 -DE/DX = 0.0 ! ! A13 A(3,4,5) 97.9334 89.5745 107.829 -DE/DX = 0.0 ! ! A14 A(3,4,11) 120.1399 120.5481 108.0456 -DE/DX = 0.0 ! ! A15 A(3,4,15) 119.1651 121.1534 112.5209 -DE/DX = 0.0 ! ! A16 A(3,4,16) 123.4613 106.7138 135.713 -DE/DX = 0.0 ! ! A17 A(5,4,11) 93.9036 74.9801 106.7565 -DE/DX = 0.0 ! ! A18 A(5,4,15) 98.4108 107.9064 109.7628 -DE/DX = 0.0 ! ! A19 A(11,4,15) 116.5969 118.2326 111.6867 -DE/DX = 0.0 ! ! A20 A(11,4,16) 82.6107 68.9646 93.1029 -DE/DX = 0.0 ! ! A21 A(15,4,16) 83.0279 95.9616 93.7006 -DE/DX = 0.0 ! ! A22 A(4,5,6) 94.4461 133.5959 110.3058 -DE/DX = 0.0 ! ! A23 A(4,5,9) 107.6142 114.321 109.841 -DE/DX = 0.0 ! ! A24 A(4,5,16) 89.3849 20.9437 110.0252 -DE/DX = 0.0 ! ! A25 A(6,5,9) 108.1683 108.8012 104.6279 -DE/DX = 0.0 ! ! A26 A(6,5,16) 120.4868 122.1164 108.9345 -DE/DX = 0.0 ! ! A27 A(9,5,16) 126.906 129.0823 112.9755 -DE/DX = 0.0 ! ! A28 A(5,6,7) 106.1155 106.0806 108.9526 -DE/DX = 0.0 ! ! A29 A(5,6,17) 131.3483 130.4714 128.7851 -DE/DX = 0.0 ! ! A30 A(7,6,17) 122.5334 123.448 122.257 -DE/DX = 0.0 ! ! A31 A(6,7,8) 110.719 110.2367 112.7785 -DE/DX = 0.0 ! ! A32 A(7,8,9) 106.1133 106.0806 108.9552 -DE/DX = 0.0 ! ! A33 A(7,8,18) 122.5283 123.4484 122.2619 -DE/DX = 0.0 ! ! A34 A(9,8,18) 131.3555 130.471 128.7777 -DE/DX = 0.0 ! ! A35 A(1,9,5) 107.615 105.8589 109.8428 -DE/DX = 0.0 ! ! A36 A(1,9,8) 94.3804 143.8914 110.3058 -DE/DX = 0.0 ! ! A37 A(1,9,19) 89.3339 24.9114 110.028 -DE/DX = 0.0 ! ! A38 A(5,9,8) 108.1806 108.8009 104.623 -DE/DX = 0.0 ! ! A39 A(5,9,19) 126.9358 129.0826 112.9693 -DE/DX = 0.0 ! ! A40 A(5,9,20) 100.1148 80.8106 98.4261 -DE/DX = 0.0 ! ! A41 A(8,9,19) 120.492 122.1165 108.9407 -DE/DX = 0.0 ! ! A42 A(8,9,20) 140.1168 123.4347 155.728 -DE/DX = 0.0 ! ! A43 A(19,9,20) 54.0436 72.004 67.736 -DE/DX = 0.0 ! ! A44 A(1,10,11) 112.4704 111.0213 109.3048 -DE/DX = 0.0 ! ! A45 A(1,10,20) 110.6475 108.6118 109.5404 -DE/DX = 0.0 ! ! A46 A(1,10,21) 106.8381 110.4423 108.9597 -DE/DX = 0.0 ! ! A47 A(11,10,20) 111.0796 109.3757 110.7121 -DE/DX = 0.0 ! ! A48 A(11,10,21) 108.7726 109.8067 110.4524 -DE/DX = 0.0 ! ! A49 A(20,10,21) 106.7593 107.5011 107.8379 -DE/DX = 0.0 ! ! A50 A(4,11,10) 112.4708 111.0213 109.3068 -DE/DX = 0.0 ! ! A51 A(4,11,22) 110.6483 110.4423 109.5597 -DE/DX = 0.0 ! ! A52 A(4,11,23) 106.844 108.6118 108.9469 -DE/DX = 0.0 ! ! A53 A(10,11,22) 111.0759 109.8067 110.715 -DE/DX = 0.0 ! ! A54 A(10,11,23) 108.7721 109.3757 110.4405 -DE/DX = 0.0 ! ! A55 A(22,11,23) 106.7566 107.5011 107.8383 -DE/DX = 0.0 ! ! A56 A(4,16,5) 64.972 141.6917 42.0879 -DE/DX = 0.0 ! ! A57 A(9,20,10) 79.591 117.5341 66.9854 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -64.8018 -57.7715 -57.2536 -DE/DX = 0.0 ! ! D2 D(9,1,2,13) 100.7902 121.5192 122.8681 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 34.4078 -1.6053 57.7841 -DE/DX = 0.0 ! ! D4 D(10,1,2,13) -160.0002 177.6855 -122.0943 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -169.0714 -178.6013 -178.4458 -DE/DX = 0.0 ! ! D6 D(12,1,2,13) -3.4794 0.6894 1.6758 -DE/DX = 0.0 ! ! D7 D(2,1,9,5) 56.1976 59.8916 54.2968 -DE/DX = 0.0 ! ! D8 D(2,1,9,8) -54.4514 -103.4361 -60.5194 -DE/DX = 0.0 ! ! D9 D(2,1,9,19) -174.9854 -139.3301 179.2647 -DE/DX = 0.0 ! ! D10 D(10,1,9,5) -64.9664 -62.7442 -61.5977 -DE/DX = 0.0 ! ! D11 D(10,1,9,8) -175.6155 133.9281 -176.4139 -DE/DX = 0.0 ! ! D12 D(10,1,9,19) 63.8505 98.0341 63.3702 -DE/DX = 0.0 ! ! D13 D(12,1,9,5) 177.3946 -172.8814 177.1821 -DE/DX = 0.0 ! ! D14 D(12,1,9,8) 66.7455 23.7909 62.3659 -DE/DX = 0.0 ! ! D15 D(12,1,9,19) -53.7885 -12.1031 -57.8499 -DE/DX = 0.0 ! ! D16 D(2,1,10,11) -32.4204 31.4307 -54.4919 -DE/DX = 0.0 ! ! D17 D(2,1,10,20) -157.2953 -88.8638 -175.9562 -DE/DX = 0.0 ! ! D18 D(2,1,10,21) 86.8563 153.4797 66.2935 -DE/DX = 0.0 ! ! D19 D(9,1,10,11) 69.0638 108.0866 61.2534 -DE/DX = 0.0 ! ! D20 D(9,1,10,20) -55.8111 -12.2079 -60.2109 -DE/DX = 0.0 ! ! D21 D(9,1,10,21) -171.6595 -129.8644 -177.9612 -DE/DX = 0.0 ! ! D22 D(12,1,10,11) 170.478 -151.4871 -178.7551 -DE/DX = 0.0 ! ! D23 D(12,1,10,20) 45.603 88.2184 59.7806 -DE/DX = 0.0 ! ! D24 D(12,1,10,21) -70.2453 -29.4382 -57.9697 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0308 -15.2295 -0.0021 -DE/DX = 0.0 ! ! D26 D(1,2,3,14) 165.6894 165.4588 -179.8746 -DE/DX = 0.0 ! ! D27 D(13,2,3,4) -165.6382 165.4588 179.872 -DE/DX = 0.0 ! ! D28 D(13,2,3,14) 0.0204 -13.8528 -0.0005 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 64.808 70.6178 57.2592 -DE/DX = 0.0 ! ! D30 D(2,3,4,11) -34.4217 -1.6053 -57.7841 -DE/DX = 0.0 ! ! D31 D(2,3,4,15) 169.102 -178.6013 178.4484 -DE/DX = 0.0 ! ! D32 D(2,3,4,16) 67.4354 73.4456 56.7695 -DE/DX = 0.0 ! ! D33 D(14,3,4,5) -100.7741 -110.0915 -122.864 -DE/DX = 0.0 ! ! D34 D(14,3,4,11) 159.9962 177.6855 122.0928 -DE/DX = 0.0 ! ! D35 D(14,3,4,15) 3.5199 0.6894 -1.6747 -DE/DX = 0.0 ! ! D36 D(14,3,4,16) -98.1468 -107.2637 -123.3537 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 54.3952 106.6166 60.5248 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -56.2648 -50.1178 -54.2963 -DE/DX = 0.0 ! ! D39 D(3,4,5,16) 174.9302 170.8908 -179.2689 -DE/DX = 0.0 ! ! D40 D(11,4,5,6) 175.5701 -131.4963 176.4163 -DE/DX = 0.0 ! ! D41 D(11,4,5,9) 64.9101 71.7693 61.5952 -DE/DX = 0.0 ! ! D42 D(11,4,5,16) -63.8948 -67.2221 -63.3774 -DE/DX = 0.0 ! ! D43 D(15,4,5,6) -66.8025 -16.1543 -62.3689 -DE/DX = 0.0 ! ! D44 D(15,4,5,9) -177.4625 -172.8887 -177.1899 -DE/DX = 0.0 ! ! D45 D(15,4,5,16) 53.7326 48.1198 57.8375 -DE/DX = 0.0 ! ! D46 D(3,4,11,10) 32.3406 31.4307 54.507 -DE/DX = 0.0 ! ! D47 D(3,4,11,22) 157.2117 153.4797 175.9882 -DE/DX = 0.0 ! ! D48 D(3,4,11,23) -86.9396 -88.8638 -66.2573 -DE/DX = 0.0 ! ! D49 D(5,4,11,10) -69.1723 -48.9393 -61.2396 -DE/DX = 0.0 ! ! D50 D(5,4,11,22) 55.6987 73.1097 60.2416 -DE/DX = 0.0 ! ! D51 D(5,4,11,23) 171.5475 -169.2338 177.996 -DE/DX = 0.0 ! ! D52 D(15,4,11,10) -170.5997 -151.4871 178.7765 -DE/DX = 0.0 ! ! D53 D(15,4,11,22) -45.7287 -29.4382 -59.7423 -DE/DX = 0.0 ! ! D54 D(15,4,11,23) 70.1201 88.2184 58.0122 -DE/DX = 0.0 ! ! D55 D(16,4,11,10) -92.2433 -66.0863 -85.9955 -DE/DX = 0.0 ! ! D56 D(16,4,11,22) 32.6278 55.9627 35.4857 -DE/DX = 0.0 ! ! D57 D(16,4,11,23) 148.4765 173.6192 153.2402 -DE/DX = 0.0 ! ! D58 D(3,4,16,5) -6.022 -9.5144 0.9968 -DE/DX = 0.0 ! ! D59 D(11,4,16,5) 115.3904 107.4279 120.9881 -DE/DX = 0.0 ! ! D60 D(15,4,16,5) -126.531 -134.5752 -127.0276 -DE/DX = 0.0 ! ! D61 D(4,5,6,7) -105.154 -157.6634 -119.5467 -DE/DX = 0.0 ! ! D62 D(4,5,6,17) 74.2298 22.3577 59.6236 -DE/DX = 0.0 ! ! D63 D(9,5,6,7) 5.0255 -0.0112 -1.4733 -DE/DX = 0.0 ! ! D64 D(9,5,6,17) -175.5907 -179.99 177.6971 -DE/DX = 0.0 ! ! D65 D(16,5,6,7) 162.9387 179.9903 119.5929 -DE/DX = 0.0 ! ! D66 D(16,5,6,17) -17.6775 0.0115 -61.2368 -DE/DX = 0.0 ! ! D67 D(4,5,9,1) 0.0374 -7.2952 -0.0002 -DE/DX = 0.0 ! ! D68 D(4,5,9,8) 100.9096 162.4164 118.3877 -DE/DX = 0.0 ! ! D69 D(4,5,9,19) -102.8739 -17.5863 -123.2576 -DE/DX = 0.0 ! ! D70 D(6,5,9,1) -100.9033 -169.7062 -118.39 -DE/DX = 0.0 ! ! D71 D(6,5,9,8) -0.0311 0.0054 -0.002 -DE/DX = 0.0 ! ! D72 D(6,5,9,19) 156.1854 -179.9973 118.3526 -DE/DX = 0.0 ! ! D73 D(6,5,9,20) -151.5545 122.3177 -172.331 -DE/DX = 0.0 ! ! D74 D(16,5,9,1) 103.0019 10.2922 123.2565 -DE/DX = 0.0 ! ! D75 D(16,5,9,8) -156.126 -179.9962 -118.3555 -DE/DX = 0.0 ! ! D76 D(16,5,9,19) 0.0905 0.0011 -0.0008 -DE/DX = 0.0 ! ! D77 D(16,5,9,20) 52.3507 -57.6839 69.3156 -DE/DX = 0.0 ! ! D78 D(6,5,16,4) 94.798 129.6174 121.0323 -DE/DX = 0.0 ! ! D79 D(9,5,16,4) -111.7401 -50.3808 -123.1547 -DE/DX = 0.0 ! ! D80 D(5,6,7,8) -8.3855 0.0126 2.5782 -DE/DX = 0.0 ! ! D81 D(17,6,7,8) 172.1632 179.9933 -176.657 -DE/DX = 0.0 ! ! D82 D(6,7,8,9) 8.3669 -0.0095 -2.5797 -DE/DX = 0.0 ! ! D83 D(6,7,8,18) -172.1912 179.999 176.6529 -DE/DX = 0.0 ! ! D84 D(7,8,9,1) 105.184 163.0524 119.5497 -DE/DX = 0.0 ! ! D85 D(7,8,9,5) -4.974 0.0021 1.4768 -DE/DX = 0.0 ! ! D86 D(7,8,9,19) -163.0064 -179.9954 -119.5825 -DE/DX = 0.0 ! ! D87 D(7,8,9,20) 127.9698 -91.2943 162.74 -DE/DX = 0.0 ! ! D88 D(18,8,9,1) -74.1891 -16.9568 -59.6179 -DE/DX = 0.0 ! ! D89 D(18,8,9,5) 175.6529 179.9929 -177.6907 -DE/DX = 0.0 ! ! D90 D(18,8,9,19) 17.6205 -0.0046 61.2499 -DE/DX = 0.0 ! ! D91 D(18,8,9,20) -51.4033 88.6965 -16.4276 -DE/DX = 0.0 ! ! D92 D(5,9,20,10) 70.1411 94.4315 71.0085 -DE/DX = 0.0 ! ! D93 D(8,9,20,10) -64.9114 -159.0456 -90.6784 -DE/DX = 0.0 ! ! D94 D(19,9,20,10) -161.1998 -41.9574 -177.545 -DE/DX = 0.0 ! ! D95 D(1,10,11,4) 0.0577 -44.0555 -0.0115 -DE/DX = 0.0 ! ! D96 D(1,10,11,22) -124.5785 -166.4738 -120.7913 -DE/DX = 0.0 ! ! D97 D(1,10,11,23) 118.2072 75.7848 119.8381 -DE/DX = 0.0 ! ! D98 D(20,10,11,4) 124.6953 75.7848 120.7412 -DE/DX = 0.0 ! ! D99 D(20,10,11,22) 0.0591 -46.6335 -0.0386 -DE/DX = 0.0 ! ! D100 D(20,10,11,23) -117.1552 -164.3749 -119.4092 -DE/DX = 0.0 ! ! D101 D(21,10,11,4) -118.0846 -166.4738 -119.883 -DE/DX = 0.0 ! ! D102 D(21,10,11,22) 117.2793 71.1079 119.3372 -DE/DX = 0.0 ! ! D103 D(21,10,11,23) 0.065 -46.6335 -0.0333 -DE/DX = 0.0 ! ! D104 D(1,10,20,9) 42.5885 23.1181 31.1627 -DE/DX = 0.0 ! ! D105 D(11,10,20,9) -83.0721 -98.192 -89.45 -DE/DX = 0.0 ! ! D106 D(21,10,20,9) 158.4859 142.6306 149.6119 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.710866 1.568748 -0.150287 2 6 0 -2.633361 0.864212 1.023042 3 6 0 -2.707083 -0.529253 0.979050 4 6 0 -2.853882 -1.146482 -0.236140 5 6 0 -0.898463 -0.546032 -1.124583 6 6 0 -0.093191 -1.085840 -0.005201 7 8 0 0.334754 0.017892 0.731124 8 6 0 0.026920 1.203936 0.066059 9 6 0 -0.826273 0.821699 -1.082182 10 6 0 -3.590452 1.069714 -1.281976 11 6 0 -3.671846 -0.487532 -1.331727 12 1 0 -2.479456 2.617537 -0.147442 13 1 0 -2.291124 1.346922 1.917162 14 1 0 -2.420936 -1.100650 1.839985 15 1 0 -2.734778 -2.211991 -0.299775 16 1 0 -1.113102 -1.149128 -1.975890 17 8 0 0.181731 -2.204834 0.298921 18 8 0 0.415978 2.267036 0.438492 19 1 0 -0.974726 1.495901 -1.893230 20 1 0 -3.258161 1.472381 -2.229321 21 1 0 -4.584943 1.465864 -1.105200 22 1 0 -3.379149 -0.861485 -2.303580 23 1 0 -4.702947 -0.788343 -1.178369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370795 0.000000 3 C 2.382651 1.396107 0.000000 4 C 2.720349 2.382657 1.370842 0.000000 5 C 2.950652 3.100152 2.774285 2.230142 0.000000 6 C 3.730966 3.363398 2.847977 2.770997 1.480835 7 O 3.529566 3.100190 3.100582 3.529697 2.298365 8 C 2.770445 2.847512 3.363372 3.730256 2.310054 9 C 2.231188 2.774769 3.100193 2.949699 1.370291 10 C 1.517704 2.504269 2.906764 2.558874 3.143598 11 C 2.558822 2.906991 2.504435 1.517758 2.781723 12 H 1.074019 2.113734 3.350088 3.783636 3.669129 13 H 2.121258 1.072188 2.138484 3.342226 3.843825 14 H 3.342294 2.138505 1.072186 2.121282 3.378489 15 H 3.783769 3.350097 2.113709 1.074032 2.613002 16 H 3.643148 3.918969 3.414190 2.461108 1.065138 17 O 4.775858 4.227071 3.408136 3.259040 2.438198 18 O 3.257518 3.407063 4.226695 4.774853 3.476249 19 H 2.461166 3.413904 3.918202 3.641341 2.183146 20 H 2.152023 3.367211 3.821502 3.315819 3.295847 21 H 2.105851 2.949588 3.442521 3.252106 4.199789 22 H 3.315013 3.821079 3.367152 2.152078 2.764661 23 H 3.252878 3.443883 2.950433 2.105968 3.812571 6 7 8 9 10 6 C 0.000000 7 O 1.394107 0.000000 8 C 2.294031 1.394192 0.000000 9 C 2.309979 2.298296 1.480710 0.000000 10 C 4.302023 4.534990 3.862719 2.782466 0.000000 11 C 3.863213 4.534716 4.300668 3.142236 1.560166 12 H 4.407890 3.930625 2.885442 2.613769 2.217484 13 H 3.800621 3.173049 2.969908 3.379011 3.464042 14 H 2.970408 3.174040 3.801306 3.844143 3.978051 15 H 2.886689 3.931559 4.407876 3.668492 3.530791 16 H 2.219874 3.284227 3.317547 2.182921 3.397358 17 O 1.191729 2.269520 3.420219 3.476121 5.239395 18 O 3.420218 2.269555 1.191744 2.438162 4.521623 19 H 3.317702 3.284278 2.219765 1.065076 2.719795 20 H 4.637698 4.877378 4.016540 2.766478 1.081674 21 H 5.281764 5.447212 4.765473 3.813539 1.084987 22 H 4.016268 4.876044 4.634918 3.292735 2.194961 23 H 4.765992 5.447440 5.281043 4.198820 2.168123 11 12 13 14 15 11 C 0.000000 12 H 3.530691 0.000000 13 H 3.978303 2.431568 0.000000 14 H 3.464166 4.216421 2.452227 0.000000 15 H 2.217381 4.838671 4.216338 2.431491 0.000000 16 H 2.720263 4.404306 4.772197 4.034065 2.562982 17 O 4.523073 5.525977 4.620464 3.219934 2.977333 18 O 5.237521 2.974846 3.218925 4.620992 5.525757 19 H 3.394665 2.563212 4.034128 4.771844 4.402880 20 H 2.195010 2.500397 4.259604 4.886787 4.191859 21 H 2.168137 2.583936 3.796107 4.465875 4.195049 22 H 1.081671 4.190701 4.886260 4.259637 2.500863 23 H 1.084977 4.196038 4.467500 3.796784 2.583097 16 17 18 19 20 16 H 0.000000 17 O 2.822387 0.000000 18 O 4.453931 4.480175 0.000000 19 H 2.649936 4.454027 2.822346 0.000000 20 H 3.396737 5.634428 4.609556 2.308157 0.000000 21 H 4.432828 6.177925 5.294721 3.695343 1.738976 22 H 2.307616 4.610582 5.631128 3.392184 2.338180 23 H 3.695023 5.296122 6.176809 4.430398 2.881454 21 22 23 21 H 0.000000 22 H 2.882118 0.000000 23 H 2.258479 1.738934 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 1.254566 -1.359625 0.315968 2 6 0 0.817488 -0.697554 1.433868 3 6 0 0.817067 0.698554 1.433787 4 6 0 1.253172 1.360723 0.315506 5 6 0 -0.345600 0.685582 -1.085081 6 6 0 -1.456825 1.146290 -0.221483 7 8 0 -2.002961 -0.001284 0.351530 8 6 0 -1.454862 -1.147740 -0.222054 9 6 0 -0.344811 -0.684708 -1.085702 10 6 0 2.378459 -0.779139 -0.522678 11 6 0 2.377196 0.781026 -0.523607 12 1 0 1.094251 -2.418792 0.238624 13 1 0 0.273436 -1.225717 2.191918 14 1 0 0.272979 1.226511 2.191952 15 1 0 1.092573 2.419879 0.238420 16 1 0 0.057057 1.325774 -1.835108 17 8 0 -1.870701 2.238954 0.013060 18 8 0 -1.866663 -2.241219 0.012421 19 1 0 0.059587 -1.324161 -1.835335 20 1 0 2.342322 -1.168809 -1.531078 21 1 0 3.308621 -1.127288 -0.085886 22 1 0 2.339387 1.169368 -1.532454 23 1 0 3.307281 1.131189 -0.088289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365879 0.8949855 0.6724856 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52166 -20.46631 -20.46585 -11.35039 -11.34946 Alpha occ. eigenvalues -- -11.22474 -11.22394 -11.22311 -11.22286 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19492 -11.19453 -1.50182 -1.43500 Alpha occ. eigenvalues -- -1.38484 -1.18286 -1.11694 -1.05028 -1.04826 Alpha occ. eigenvalues -- -0.94031 -0.88084 -0.85109 -0.83640 -0.79760 Alpha occ. eigenvalues -- -0.73420 -0.69777 -0.69369 -0.68643 -0.65460 Alpha occ. eigenvalues -- -0.65385 -0.63346 -0.61810 -0.61790 -0.60769 Alpha occ. eigenvalues -- -0.57952 -0.57130 -0.55916 -0.53480 -0.51227 Alpha occ. eigenvalues -- -0.50144 -0.48348 -0.46606 -0.45947 -0.43658 Alpha occ. eigenvalues -- -0.36226 -0.32445 Alpha virt. eigenvalues -- 0.07338 0.09471 0.18747 0.22033 0.23633 Alpha virt. eigenvalues -- 0.26849 0.27712 0.28226 0.31407 0.32338 Alpha virt. eigenvalues -- 0.32820 0.32984 0.36295 0.36592 0.36870 Alpha virt. eigenvalues -- 0.38871 0.41145 0.41333 0.42256 0.45863 Alpha virt. eigenvalues -- 0.47900 0.48362 0.56224 0.57577 0.64965 Alpha virt. eigenvalues -- 0.66591 0.68659 0.70562 0.84616 0.86095 Alpha virt. eigenvalues -- 0.87239 0.92480 0.93680 0.94053 0.96627 Alpha virt. eigenvalues -- 0.96730 0.99866 1.00621 1.02604 1.03192 Alpha virt. eigenvalues -- 1.05225 1.09010 1.09031 1.10977 1.13446 Alpha virt. eigenvalues -- 1.15771 1.16326 1.17336 1.20259 1.23267 Alpha virt. eigenvalues -- 1.27395 1.27415 1.27711 1.29191 1.30509 Alpha virt. eigenvalues -- 1.31565 1.34022 1.35602 1.36657 1.38069 Alpha virt. eigenvalues -- 1.39618 1.41430 1.45460 1.49115 1.52611 Alpha virt. eigenvalues -- 1.59570 1.62063 1.69686 1.73427 1.77578 Alpha virt. eigenvalues -- 1.83151 1.87387 1.91083 1.91425 1.94419 Alpha virt. eigenvalues -- 1.94513 1.99512 2.03825 2.04677 2.09432 Alpha virt. eigenvalues -- 2.14118 2.16335 2.42478 2.46504 2.52197 Alpha virt. eigenvalues -- 2.61845 3.24373 3.57051 3.76534 3.94596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.483140 0.439699 -0.108406 -0.041163 -0.020816 0.001842 2 C 0.439699 5.309057 0.407462 -0.108410 -0.030411 0.002647 3 C -0.108406 0.407462 5.308948 0.439662 -0.016725 -0.021867 4 C -0.041163 -0.108410 0.439662 5.483310 0.047673 -0.016352 5 C -0.020816 -0.030411 -0.016725 0.047673 6.011214 0.140785 6 C 0.001842 0.002647 -0.021867 -0.016352 0.140785 4.384206 7 O -0.000999 0.002770 0.002769 -0.000995 -0.106699 0.189963 8 C -0.016346 -0.021899 0.002645 0.001850 -0.071515 -0.082722 9 C 0.047672 -0.016642 -0.030440 -0.020915 0.177698 -0.071510 10 C 0.266979 -0.103359 0.010141 -0.062003 -0.005411 -0.000004 11 C -0.062001 0.010150 -0.103288 0.266997 -0.032014 0.000391 12 H 0.395507 -0.037539 0.003347 0.000053 0.000592 -0.000045 13 H -0.035660 0.401361 -0.032204 0.002503 -0.000164 0.000058 14 H 0.002503 -0.032204 0.401370 -0.035670 0.000984 0.000658 15 H 0.000054 0.003348 -0.037549 0.395546 -0.011966 0.001452 16 H 0.000753 0.000050 0.000213 -0.009052 0.388045 -0.022233 17 O 0.000004 0.000119 -0.001943 -0.001863 -0.083320 0.576621 18 O -0.001879 -0.001951 0.000120 0.000004 0.003744 -0.001263 19 H -0.009031 0.000215 0.000049 0.000754 -0.024387 0.002092 20 H -0.046010 0.003981 -0.000346 0.002997 0.001094 0.000000 21 H -0.051870 -0.001005 0.000045 0.003450 0.000032 0.000002 22 H 0.002997 -0.000346 0.003980 -0.046022 -0.003367 0.000055 23 H 0.003451 0.000040 -0.000993 -0.051831 0.001587 -0.000021 7 8 9 10 11 12 1 C -0.000999 -0.016346 0.047672 0.266979 -0.062001 0.395507 2 C 0.002770 -0.021899 -0.016642 -0.103359 0.010150 -0.037539 3 C 0.002769 0.002645 -0.030440 0.010141 -0.103288 0.003347 4 C -0.000995 0.001850 -0.020915 -0.062003 0.266997 0.000053 5 C -0.106699 -0.071515 0.177698 -0.005411 -0.032014 0.000592 6 C 0.189963 -0.082722 -0.071510 -0.000004 0.000391 -0.000045 7 O 8.630506 0.189904 -0.106640 -0.000012 -0.000012 0.000036 8 C 0.189904 4.384261 0.140800 0.000389 -0.000004 0.001456 9 C -0.106640 0.140800 6.011225 -0.031916 -0.005467 -0.011962 10 C -0.000012 0.000389 -0.031916 5.441379 0.231165 -0.031441 11 C -0.000012 -0.000004 -0.005467 0.231165 5.441362 0.002133 12 H 0.000036 0.001456 -0.011962 -0.031441 0.002133 0.412427 13 H -0.000208 0.000659 0.000987 0.001770 0.000025 -0.001859 14 H -0.000207 0.000058 -0.000164 0.000025 0.001770 -0.000031 15 H 0.000036 -0.000045 0.000594 0.002134 -0.031468 0.000001 16 H 0.001388 0.002092 -0.024440 -0.000224 -0.001210 -0.000007 17 O -0.045220 -0.001262 0.003743 0.000000 0.000014 0.000000 18 O -0.045216 0.576614 -0.083334 0.000014 0.000000 0.002116 19 H 0.001389 -0.022244 0.388048 -0.001199 -0.000225 -0.000101 20 H 0.000000 0.000054 -0.003342 0.387081 -0.037056 -0.000996 21 H 0.000000 -0.000021 0.001584 0.396776 -0.042578 -0.001019 22 H 0.000000 0.000000 0.001102 -0.037077 0.387068 -0.000045 23 H 0.000000 0.000002 0.000032 -0.042562 0.396785 -0.000017 13 14 15 16 17 18 1 C -0.035660 0.002503 0.000054 0.000753 0.000004 -0.001879 2 C 0.401361 -0.032204 0.003348 0.000050 0.000119 -0.001951 3 C -0.032204 0.401370 -0.037549 0.000213 -0.001943 0.000120 4 C 0.002503 -0.035670 0.395546 -0.009052 -0.001863 0.000004 5 C -0.000164 0.000984 -0.011966 0.388045 -0.083320 0.003744 6 C 0.000058 0.000658 0.001452 -0.022233 0.576621 -0.001263 7 O -0.000208 -0.000207 0.000036 0.001388 -0.045220 -0.045216 8 C 0.000659 0.000058 -0.000045 0.002092 -0.001262 0.576614 9 C 0.000987 -0.000164 0.000594 -0.024440 0.003743 -0.083334 10 C 0.001770 0.000025 0.002134 -0.000224 0.000000 0.000014 11 C 0.000025 0.001770 -0.031468 -0.001210 0.000014 0.000000 12 H -0.001859 -0.000031 0.000001 -0.000007 0.000000 0.002116 13 H 0.395651 -0.001394 -0.000031 0.000000 0.000000 0.000295 14 H -0.001394 0.395684 -0.001860 -0.000006 0.000295 0.000000 15 H -0.000031 -0.001860 0.412525 -0.000102 0.002096 0.000000 16 H 0.000000 -0.000006 -0.000102 0.374542 -0.000961 -0.000002 17 O 0.000000 0.000295 0.002096 -0.000961 8.142001 -0.000001 18 O 0.000295 0.000000 0.000000 -0.000002 -0.000001 8.142147 19 H -0.000006 0.000000 -0.000008 -0.000082 -0.000002 -0.000964 20 H -0.000021 0.000001 -0.000045 -0.000145 0.000000 0.000001 21 H -0.000041 -0.000005 -0.000017 0.000008 0.000000 0.000000 22 H 0.000001 -0.000021 -0.000991 0.002411 0.000001 0.000000 23 H -0.000005 -0.000041 -0.001023 0.000019 0.000000 0.000000 19 20 21 22 23 1 C -0.009031 -0.046010 -0.051870 0.002997 0.003451 2 C 0.000215 0.003981 -0.001005 -0.000346 0.000040 3 C 0.000049 -0.000346 0.000045 0.003980 -0.000993 4 C 0.000754 0.002997 0.003450 -0.046022 -0.051831 5 C -0.024387 0.001094 0.000032 -0.003367 0.001587 6 C 0.002092 0.000000 0.000002 0.000055 -0.000021 7 O 0.001389 0.000000 0.000000 0.000000 0.000000 8 C -0.022244 0.000054 -0.000021 0.000000 0.000002 9 C 0.388048 -0.003342 0.001584 0.001102 0.000032 10 C -0.001199 0.387081 0.396776 -0.037077 -0.042562 11 C -0.000225 -0.037056 -0.042578 0.387068 0.396785 12 H -0.000101 -0.000996 -0.001019 -0.000045 -0.000017 13 H -0.000006 -0.000021 -0.000041 0.000001 -0.000005 14 H 0.000000 0.000001 -0.000005 -0.000021 -0.000041 15 H -0.000008 -0.000045 -0.000017 -0.000991 -0.001023 16 H -0.000082 -0.000145 0.000008 0.002411 0.000019 17 O -0.000002 0.000000 0.000000 0.000001 0.000000 18 O -0.000964 0.000001 0.000000 0.000000 0.000000 19 H 0.374461 0.002408 0.000019 -0.000145 0.000008 20 H 0.002408 0.495843 -0.026077 -0.004335 0.002060 21 H 0.000019 -0.026077 0.473415 0.002066 -0.005572 22 H -0.000145 -0.004335 0.002066 0.495935 -0.026089 23 H 0.000008 0.002060 -0.005572 -0.026089 0.473386 Mulliken charges: 1 1 C -0.250421 2 C -0.227134 3 C -0.226992 4 C -0.250522 5 C -0.366654 6 C 0.915246 7 O -0.712553 8 C 0.915273 9 C -0.366713 10 C -0.422645 11 C -0.422536 12 H 0.267392 13 H 0.268282 14 H 0.268253 15 H 0.267318 16 H 0.288945 17 O -0.590322 18 O -0.590444 19 H 0.288953 20 H 0.222853 21 H 0.250809 22 H 0.222826 23 H 0.250786 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016971 2 C 0.041148 3 C 0.041262 4 C 0.016796 5 C -0.077709 6 C 0.915246 7 O -0.712553 8 C 0.915273 9 C -0.077760 10 C 0.051017 11 C 0.051075 17 O -0.590322 18 O -0.590444 Electronic spatial extent (au): = 1863.6377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3213 Y= 0.0055 Z= -2.2650 Tot= 6.7148 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1147 YY= -85.0877 ZZ= -71.4782 XY= 0.0008 XZ= 0.5033 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5545 YY= -4.5275 ZZ= 9.0820 XY= 0.0008 XZ= 0.5033 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1322 YYY= 0.0639 ZZZ= 0.3990 XYY= 31.8171 XXY= -0.0451 XXZ= -12.6532 XZZ= -9.4512 YZZ= -0.0006 YYZ= -2.8820 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.7605 YYYY= -860.9508 ZZZZ= -368.3127 XXXY= 0.1407 XXXZ= 4.7249 YYYX= -0.0541 YYYZ= -0.0140 ZZZX= -24.6801 ZZZY= -0.0047 XXYY= -394.5495 XXZZ= -276.8304 YYZZ= -179.7719 XXYZ= -0.0024 YYXZ= -2.2864 ZZXY= -0.0249 N-N= 8.246743734550D+02 E-N=-3.066500596916D+03 KE= 6.044479377089D+02 1|1| IMPERIAL COLLEGE-CHWS-130|FTS|RHF|3-21G|C10H10O3|SL4911|01-Dec-20 13|0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required| |0,1|C,-2.7108657749,1.5687477324,-0.1502868942|C,-2.6333606944,0.8642 115769,1.0230415653|C,-2.7070832459,-0.5292534874,0.9790499889|C,-2.85 38816379,-1.1464821194,-0.2361399664|C,-0.8984634233,-0.5460315278,-1. 1245826347|C,-0.0931907929,-1.0858401948,-0.005200764|O,0.3347535209,0 .0178915967,0.7311238571|C,0.0269202475,1.2039357139,0.0660594431|C,-0 .8262726441,0.8216990761,-1.082182003|C,-3.5904515444,1.0697141766,-1. 2819764441|C,-3.671846142,-0.487532303,-1.33172659|H,-2.4794561405,2.6 175370695,-0.1474423913|H,-2.2911240091,1.3469222645,1.9171622858|H,-2 .420935656,-1.1006502176,1.8399849551|H,-2.7347780735,-2.2119911724,-0 .2997745391|H,-1.113101662,-1.1491283427,-1.9758899301|O,0.1817310837, -2.2048336111,0.2989210156|O,0.4159782193,2.2670358693,0.4384923437|H, -0.974726103,1.4959014129,-1.8932303139|H,-3.2581613613,1.4723808567,- 2.2293213637|H,-4.5849426844,1.4658639015,-1.1052004522|H,-3.379149393 1,-0.8614853559,-2.303580377|H,-4.7029467387,-0.788342895,-1.178368830 8||Version=EM64W-G09RevD.01|State=1-A|HF=-605.6103681|RMSD=9.575e-009| RMSF=3.133e-005|Dipole=-2.1431426,0.1604094,-1.5363456|Quadrupole=-2.4 243482,-3.3644511,5.7887993,0.0446918,-2.9937553,-0.1284753|PG=C01 [X( C10H10O3)]||@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 9 minutes 30.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 01 11:09:17 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7108657749,1.5687477324,-0.1502868942 C,0,-2.6333606944,0.8642115769,1.0230415653 C,0,-2.7070832459,-0.5292534874,0.9790499889 C,0,-2.8538816379,-1.1464821194,-0.2361399664 C,0,-0.8984634233,-0.5460315278,-1.1245826347 C,0,-0.0931907929,-1.0858401948,-0.005200764 O,0,0.3347535209,0.0178915967,0.7311238571 C,0,0.0269202475,1.2039357139,0.0660594431 C,0,-0.8262726441,0.8216990761,-1.082182003 C,0,-3.5904515444,1.0697141766,-1.2819764441 C,0,-3.671846142,-0.487532303,-1.33172659 H,0,-2.4794561405,2.6175370695,-0.1474423913 H,0,-2.2911240091,1.3469222645,1.9171622858 H,0,-2.420935656,-1.1006502176,1.8399849551 H,0,-2.7347780735,-2.2119911724,-0.2997745391 H,0,-1.113101662,-1.1491283427,-1.9758899301 O,0,0.1817310837,-2.2048336111,0.2989210156 O,0,0.4159782193,2.2670358693,0.4384923437 H,0,-0.974726103,1.4959014129,-1.8932303139 H,0,-3.2581613613,1.4723808567,-2.2293213637 H,0,-4.5849426844,1.4658639015,-1.1052004522 H,0,-3.3791493931,-0.8614853559,-2.303580377 H,0,-4.7029467387,-0.788342895,-1.1783688308 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3708 calculate D2E/DX2 analytically ! ! R2 R(1,9) 2.2312 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5177 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.074 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3961 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0722 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3708 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0722 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.2301 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.5178 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.074 calculate D2E/DX2 analytically ! ! R12 R(4,16) 2.4611 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4808 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.3703 calculate D2E/DX2 analytically ! ! R15 R(5,16) 1.0651 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.3941 calculate D2E/DX2 analytically ! ! R17 R(6,17) 1.1917 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.3942 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.4807 calculate D2E/DX2 analytically ! ! R20 R(8,18) 1.1917 calculate D2E/DX2 analytically ! ! R21 R(9,19) 1.0651 calculate D2E/DX2 analytically ! ! R22 R(9,20) 2.7665 calculate D2E/DX2 analytically ! ! R23 R(10,11) 1.5602 calculate D2E/DX2 analytically ! ! R24 R(10,20) 1.0817 calculate D2E/DX2 analytically ! ! R25 R(10,21) 1.085 calculate D2E/DX2 analytically ! ! R26 R(11,22) 1.0817 calculate D2E/DX2 analytically ! ! R27 R(11,23) 1.085 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 97.9124 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 120.1336 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 119.1724 calculate D2E/DX2 analytically ! ! A4 A(9,1,10) 93.8987 calculate D2E/DX2 analytically ! ! A5 A(9,1,12) 98.3993 calculate D2E/DX2 analytically ! ! A6 A(10,1,12) 116.6109 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.8836 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 120.0297 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 119.5044 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.8809 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 119.5066 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 120.0281 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 97.9334 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 120.1399 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 119.1651 calculate D2E/DX2 analytically ! ! A16 A(3,4,16) 123.4613 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 93.9036 calculate D2E/DX2 analytically ! ! A18 A(5,4,15) 98.4108 calculate D2E/DX2 analytically ! ! A19 A(11,4,15) 116.5969 calculate D2E/DX2 analytically ! ! A20 A(11,4,16) 82.6107 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 83.0279 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 94.4461 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 107.6142 calculate D2E/DX2 analytically ! ! A24 A(4,5,16) 89.3849 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 108.1683 calculate D2E/DX2 analytically ! ! A26 A(6,5,16) 120.4868 calculate D2E/DX2 analytically ! ! A27 A(9,5,16) 126.906 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 106.1155 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 131.3483 calculate D2E/DX2 analytically ! ! A30 A(7,6,17) 122.5334 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 110.719 calculate D2E/DX2 analytically ! ! A32 A(7,8,9) 106.1133 calculate D2E/DX2 analytically ! ! A33 A(7,8,18) 122.5283 calculate D2E/DX2 analytically ! ! A34 A(9,8,18) 131.3555 calculate D2E/DX2 analytically ! ! A35 A(1,9,5) 107.615 calculate D2E/DX2 analytically ! ! A36 A(1,9,8) 94.3804 calculate D2E/DX2 analytically ! ! A37 A(1,9,19) 89.3339 calculate D2E/DX2 analytically ! ! A38 A(5,9,8) 108.1806 calculate D2E/DX2 analytically ! ! A39 A(5,9,19) 126.9358 calculate D2E/DX2 analytically ! ! A40 A(5,9,20) 100.1148 calculate D2E/DX2 analytically ! ! A41 A(8,9,19) 120.492 calculate D2E/DX2 analytically ! ! A42 A(8,9,20) 140.1168 calculate D2E/DX2 analytically ! ! A43 A(19,9,20) 54.0436 calculate D2E/DX2 analytically ! ! A44 A(1,10,11) 112.4704 calculate D2E/DX2 analytically ! ! A45 A(1,10,20) 110.6475 calculate D2E/DX2 analytically ! ! A46 A(1,10,21) 106.8381 calculate D2E/DX2 analytically ! ! A47 A(11,10,20) 111.0796 calculate D2E/DX2 analytically ! ! A48 A(11,10,21) 108.7726 calculate D2E/DX2 analytically ! ! A49 A(20,10,21) 106.7593 calculate D2E/DX2 analytically ! ! A50 A(4,11,10) 112.4708 calculate D2E/DX2 analytically ! ! A51 A(4,11,22) 110.6483 calculate D2E/DX2 analytically ! ! A52 A(4,11,23) 106.844 calculate D2E/DX2 analytically ! ! A53 A(10,11,22) 111.0759 calculate D2E/DX2 analytically ! ! A54 A(10,11,23) 108.7721 calculate D2E/DX2 analytically ! ! A55 A(22,11,23) 106.7566 calculate D2E/DX2 analytically ! ! A56 A(4,16,5) 64.972 calculate D2E/DX2 analytically ! ! A57 A(9,20,10) 79.591 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) -64.8018 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,13) 100.7902 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 34.4078 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,13) -160.0002 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -169.0714 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,13) -3.4794 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,5) 56.1976 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,8) -54.4514 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,19) -174.9854 calculate D2E/DX2 analytically ! ! D10 D(10,1,9,5) -64.9664 calculate D2E/DX2 analytically ! ! D11 D(10,1,9,8) -175.6155 calculate D2E/DX2 analytically ! ! D12 D(10,1,9,19) 63.8505 calculate D2E/DX2 analytically ! ! D13 D(12,1,9,5) 177.3946 calculate D2E/DX2 analytically ! ! D14 D(12,1,9,8) 66.7455 calculate D2E/DX2 analytically ! ! D15 D(12,1,9,19) -53.7885 calculate D2E/DX2 analytically ! ! D16 D(2,1,10,11) -32.4204 calculate D2E/DX2 analytically ! ! D17 D(2,1,10,20) -157.2953 calculate D2E/DX2 analytically ! ! D18 D(2,1,10,21) 86.8563 calculate D2E/DX2 analytically ! ! D19 D(9,1,10,11) 69.0638 calculate D2E/DX2 analytically ! ! D20 D(9,1,10,20) -55.8111 calculate D2E/DX2 analytically ! ! D21 D(9,1,10,21) -171.6595 calculate D2E/DX2 analytically ! ! D22 D(12,1,10,11) 170.478 calculate D2E/DX2 analytically ! ! D23 D(12,1,10,20) 45.603 calculate D2E/DX2 analytically ! ! D24 D(12,1,10,21) -70.2453 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0308 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,14) 165.6894 calculate D2E/DX2 analytically ! ! D27 D(13,2,3,4) -165.6382 calculate D2E/DX2 analytically ! ! D28 D(13,2,3,14) 0.0204 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 64.808 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,11) -34.4217 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,15) 169.102 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,16) 67.4354 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,5) -100.7741 calculate D2E/DX2 analytically ! ! D34 D(14,3,4,11) 159.9962 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,15) 3.5199 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,16) -98.1468 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 54.3952 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -56.2648 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,16) 174.9302 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,6) 175.5701 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,9) 64.9101 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,16) -63.8948 calculate D2E/DX2 analytically ! ! D43 D(15,4,5,6) -66.8025 calculate D2E/DX2 analytically ! ! D44 D(15,4,5,9) -177.4625 calculate D2E/DX2 analytically ! ! D45 D(15,4,5,16) 53.7326 calculate D2E/DX2 analytically ! ! D46 D(3,4,11,10) 32.3406 calculate D2E/DX2 analytically ! ! D47 D(3,4,11,22) 157.2117 calculate D2E/DX2 analytically ! ! D48 D(3,4,11,23) -86.9396 calculate D2E/DX2 analytically ! ! D49 D(5,4,11,10) -69.1723 calculate D2E/DX2 analytically ! ! D50 D(5,4,11,22) 55.6987 calculate D2E/DX2 analytically ! ! D51 D(5,4,11,23) 171.5475 calculate D2E/DX2 analytically ! ! D52 D(15,4,11,10) -170.5997 calculate D2E/DX2 analytically ! ! D53 D(15,4,11,22) -45.7287 calculate D2E/DX2 analytically ! ! D54 D(15,4,11,23) 70.1201 calculate D2E/DX2 analytically ! ! D55 D(16,4,11,10) -92.2433 calculate D2E/DX2 analytically ! ! D56 D(16,4,11,22) 32.6278 calculate D2E/DX2 analytically ! ! D57 D(16,4,11,23) 148.4765 calculate D2E/DX2 analytically ! ! D58 D(3,4,16,5) -6.022 calculate D2E/DX2 analytically ! ! D59 D(11,4,16,5) 115.3904 calculate D2E/DX2 analytically ! ! D60 D(15,4,16,5) -126.531 calculate D2E/DX2 analytically ! ! D61 D(4,5,6,7) -105.154 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,17) 74.2298 calculate D2E/DX2 analytically ! ! D63 D(9,5,6,7) 5.0255 calculate D2E/DX2 analytically ! ! D64 D(9,5,6,17) -175.5907 calculate D2E/DX2 analytically ! ! D65 D(16,5,6,7) 162.9387 calculate D2E/DX2 analytically ! ! D66 D(16,5,6,17) -17.6775 calculate D2E/DX2 analytically ! ! D67 D(4,5,9,1) 0.0374 calculate D2E/DX2 analytically ! ! D68 D(4,5,9,8) 100.9096 calculate D2E/DX2 analytically ! ! D69 D(4,5,9,19) -102.8739 calculate D2E/DX2 analytically ! ! D70 D(6,5,9,1) -100.9033 calculate D2E/DX2 analytically ! ! D71 D(6,5,9,8) -0.0311 calculate D2E/DX2 analytically ! ! D72 D(6,5,9,19) 156.1854 calculate D2E/DX2 analytically ! ! D73 D(6,5,9,20) -151.5545 calculate D2E/DX2 analytically ! ! D74 D(16,5,9,1) 103.0019 calculate D2E/DX2 analytically ! ! D75 D(16,5,9,8) -156.126 calculate D2E/DX2 analytically ! ! D76 D(16,5,9,19) 0.0905 calculate D2E/DX2 analytically ! ! D77 D(16,5,9,20) 52.3507 calculate D2E/DX2 analytically ! ! D78 D(6,5,16,4) 94.798 calculate D2E/DX2 analytically ! ! D79 D(9,5,16,4) -111.7401 calculate D2E/DX2 analytically ! ! D80 D(5,6,7,8) -8.3855 calculate D2E/DX2 analytically ! ! D81 D(17,6,7,8) 172.1632 calculate D2E/DX2 analytically ! ! D82 D(6,7,8,9) 8.3669 calculate D2E/DX2 analytically ! ! D83 D(6,7,8,18) -172.1912 calculate D2E/DX2 analytically ! ! D84 D(7,8,9,1) 105.184 calculate D2E/DX2 analytically ! ! D85 D(7,8,9,5) -4.974 calculate D2E/DX2 analytically ! ! D86 D(7,8,9,19) -163.0064 calculate D2E/DX2 analytically ! ! D87 D(7,8,9,20) 127.9698 calculate D2E/DX2 analytically ! ! D88 D(18,8,9,1) -74.1891 calculate D2E/DX2 analytically ! ! D89 D(18,8,9,5) 175.6529 calculate D2E/DX2 analytically ! ! D90 D(18,8,9,19) 17.6205 calculate D2E/DX2 analytically ! ! D91 D(18,8,9,20) -51.4033 calculate D2E/DX2 analytically ! ! D92 D(5,9,20,10) 70.1411 calculate D2E/DX2 analytically ! ! D93 D(8,9,20,10) -64.9114 calculate D2E/DX2 analytically ! ! D94 D(19,9,20,10) -161.1998 calculate D2E/DX2 analytically ! ! D95 D(1,10,11,4) 0.0577 calculate D2E/DX2 analytically ! ! D96 D(1,10,11,22) -124.5785 calculate D2E/DX2 analytically ! ! D97 D(1,10,11,23) 118.2072 calculate D2E/DX2 analytically ! ! D98 D(20,10,11,4) 124.6953 calculate D2E/DX2 analytically ! ! D99 D(20,10,11,22) 0.0591 calculate D2E/DX2 analytically ! ! D100 D(20,10,11,23) -117.1552 calculate D2E/DX2 analytically ! ! D101 D(21,10,11,4) -118.0846 calculate D2E/DX2 analytically ! ! D102 D(21,10,11,22) 117.2793 calculate D2E/DX2 analytically ! ! D103 D(21,10,11,23) 0.065 calculate D2E/DX2 analytically ! ! D104 D(1,10,20,9) 42.5885 calculate D2E/DX2 analytically ! ! D105 D(11,10,20,9) -83.0721 calculate D2E/DX2 analytically ! ! D106 D(21,10,20,9) 158.4859 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 -2.710866 1.568748 -0.150287 2 6 0 -2.633361 0.864212 1.023042 3 6 0 -2.707083 -0.529253 0.979050 4 6 0 -2.853882 -1.146482 -0.236140 5 6 0 -0.898463 -0.546032 -1.124583 6 6 0 -0.093191 -1.085840 -0.005201 7 8 0 0.334754 0.017892 0.731124 8 6 0 0.026920 1.203936 0.066059 9 6 0 -0.826273 0.821699 -1.082182 10 6 0 -3.590452 1.069714 -1.281976 11 6 0 -3.671846 -0.487532 -1.331727 12 1 0 -2.479456 2.617537 -0.147442 13 1 0 -2.291124 1.346922 1.917162 14 1 0 -2.420936 -1.100650 1.839985 15 1 0 -2.734778 -2.211991 -0.299775 16 1 0 -1.113102 -1.149128 -1.975890 17 8 0 0.181731 -2.204834 0.298921 18 8 0 0.415978 2.267036 0.438492 19 1 0 -0.974726 1.495901 -1.893230 20 1 0 -3.258161 1.472381 -2.229321 21 1 0 -4.584943 1.465864 -1.105200 22 1 0 -3.379149 -0.861485 -2.303580 23 1 0 -4.702947 -0.788343 -1.178369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370795 0.000000 3 C 2.382651 1.396107 0.000000 4 C 2.720349 2.382657 1.370842 0.000000 5 C 2.950652 3.100152 2.774285 2.230142 0.000000 6 C 3.730966 3.363398 2.847977 2.770997 1.480835 7 O 3.529566 3.100190 3.100582 3.529697 2.298365 8 C 2.770445 2.847512 3.363372 3.730256 2.310054 9 C 2.231188 2.774769 3.100193 2.949699 1.370291 10 C 1.517704 2.504269 2.906764 2.558874 3.143598 11 C 2.558822 2.906991 2.504435 1.517758 2.781723 12 H 1.074019 2.113734 3.350088 3.783636 3.669129 13 H 2.121258 1.072188 2.138484 3.342226 3.843825 14 H 3.342294 2.138505 1.072186 2.121282 3.378489 15 H 3.783769 3.350097 2.113709 1.074032 2.613002 16 H 3.643148 3.918969 3.414190 2.461108 1.065138 17 O 4.775858 4.227071 3.408136 3.259040 2.438198 18 O 3.257518 3.407063 4.226695 4.774853 3.476249 19 H 2.461166 3.413904 3.918202 3.641341 2.183146 20 H 2.152023 3.367211 3.821502 3.315819 3.295847 21 H 2.105851 2.949588 3.442521 3.252106 4.199789 22 H 3.315013 3.821079 3.367152 2.152078 2.764661 23 H 3.252878 3.443883 2.950433 2.105968 3.812571 6 7 8 9 10 6 C 0.000000 7 O 1.394107 0.000000 8 C 2.294031 1.394192 0.000000 9 C 2.309979 2.298296 1.480710 0.000000 10 C 4.302023 4.534990 3.862719 2.782466 0.000000 11 C 3.863213 4.534716 4.300668 3.142236 1.560166 12 H 4.407890 3.930625 2.885442 2.613769 2.217484 13 H 3.800621 3.173049 2.969908 3.379011 3.464042 14 H 2.970408 3.174040 3.801306 3.844143 3.978051 15 H 2.886689 3.931559 4.407876 3.668492 3.530791 16 H 2.219874 3.284227 3.317547 2.182921 3.397358 17 O 1.191729 2.269520 3.420219 3.476121 5.239395 18 O 3.420218 2.269555 1.191744 2.438162 4.521623 19 H 3.317702 3.284278 2.219765 1.065076 2.719795 20 H 4.637698 4.877378 4.016540 2.766478 1.081674 21 H 5.281764 5.447212 4.765473 3.813539 1.084987 22 H 4.016268 4.876044 4.634918 3.292735 2.194961 23 H 4.765992 5.447440 5.281043 4.198820 2.168123 11 12 13 14 15 11 C 0.000000 12 H 3.530691 0.000000 13 H 3.978303 2.431568 0.000000 14 H 3.464166 4.216421 2.452227 0.000000 15 H 2.217381 4.838671 4.216338 2.431491 0.000000 16 H 2.720263 4.404306 4.772197 4.034065 2.562982 17 O 4.523073 5.525977 4.620464 3.219934 2.977333 18 O 5.237521 2.974846 3.218925 4.620992 5.525757 19 H 3.394665 2.563212 4.034128 4.771844 4.402880 20 H 2.195010 2.500397 4.259604 4.886787 4.191859 21 H 2.168137 2.583936 3.796107 4.465875 4.195049 22 H 1.081671 4.190701 4.886260 4.259637 2.500863 23 H 1.084977 4.196038 4.467500 3.796784 2.583097 16 17 18 19 20 16 H 0.000000 17 O 2.822387 0.000000 18 O 4.453931 4.480175 0.000000 19 H 2.649936 4.454027 2.822346 0.000000 20 H 3.396737 5.634428 4.609556 2.308157 0.000000 21 H 4.432828 6.177925 5.294721 3.695343 1.738976 22 H 2.307616 4.610582 5.631128 3.392184 2.338180 23 H 3.695023 5.296122 6.176809 4.430398 2.881454 21 22 23 21 H 0.000000 22 H 2.882118 0.000000 23 H 2.258479 1.738934 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 1.254566 -1.359625 0.315968 2 6 0 0.817488 -0.697554 1.433868 3 6 0 0.817067 0.698554 1.433787 4 6 0 1.253172 1.360723 0.315506 5 6 0 -0.345600 0.685582 -1.085081 6 6 0 -1.456825 1.146290 -0.221483 7 8 0 -2.002961 -0.001284 0.351530 8 6 0 -1.454862 -1.147740 -0.222054 9 6 0 -0.344811 -0.684708 -1.085702 10 6 0 2.378459 -0.779139 -0.522678 11 6 0 2.377196 0.781026 -0.523607 12 1 0 1.094251 -2.418792 0.238624 13 1 0 0.273436 -1.225717 2.191918 14 1 0 0.272979 1.226511 2.191952 15 1 0 1.092573 2.419879 0.238420 16 1 0 0.057057 1.325774 -1.835108 17 8 0 -1.870701 2.238954 0.013060 18 8 0 -1.866663 -2.241219 0.012421 19 1 0 0.059587 -1.324161 -1.835335 20 1 0 2.342322 -1.168809 -1.531078 21 1 0 3.308621 -1.127288 -0.085886 22 1 0 2.339387 1.169368 -1.532454 23 1 0 3.307281 1.131189 -0.088289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365879 0.8949855 0.6724856 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6743734550 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610368067 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.44D+01 3.52D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.18D+00 3.62D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.83D-01 1.82D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 1.95D-02 5.77D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 2.96D-03 1.88D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D-04 8.00D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 7.39D-05 3.58D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 4.88D-06 7.09D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 8.88D-07 3.11D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 7.36D-08 4.55D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 2.23D-09 1.10D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 9.66D-11 2.27D-06. 3 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.01D-11 4.47D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 4.15D-13 9.92D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 40 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.54D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-01 9.16D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.92D-02 4.65D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.77D-04 2.80D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.73D-06 2.60D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.80D-08 2.08D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.78D-10 2.21D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.71D-12 1.65D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.97D-15 8.87D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 470 with 72 vectors. Isotropic polarizability for W= 0.000000 94.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52166 -20.46631 -20.46585 -11.35039 -11.34946 Alpha occ. eigenvalues -- -11.22474 -11.22394 -11.22311 -11.22286 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19492 -11.19453 -1.50182 -1.43500 Alpha occ. eigenvalues -- -1.38484 -1.18286 -1.11694 -1.05028 -1.04826 Alpha occ. eigenvalues -- -0.94031 -0.88084 -0.85109 -0.83640 -0.79760 Alpha occ. eigenvalues -- -0.73420 -0.69777 -0.69369 -0.68643 -0.65460 Alpha occ. eigenvalues -- -0.65385 -0.63346 -0.61810 -0.61790 -0.60769 Alpha occ. eigenvalues -- -0.57952 -0.57130 -0.55916 -0.53480 -0.51227 Alpha occ. eigenvalues -- -0.50144 -0.48348 -0.46606 -0.45947 -0.43658 Alpha occ. eigenvalues -- -0.36226 -0.32445 Alpha virt. eigenvalues -- 0.07338 0.09471 0.18747 0.22033 0.23633 Alpha virt. eigenvalues -- 0.26849 0.27712 0.28226 0.31407 0.32338 Alpha virt. eigenvalues -- 0.32820 0.32984 0.36295 0.36592 0.36870 Alpha virt. eigenvalues -- 0.38871 0.41145 0.41333 0.42256 0.45863 Alpha virt. eigenvalues -- 0.47900 0.48362 0.56224 0.57577 0.64965 Alpha virt. eigenvalues -- 0.66591 0.68659 0.70562 0.84616 0.86095 Alpha virt. eigenvalues -- 0.87239 0.92480 0.93680 0.94053 0.96627 Alpha virt. eigenvalues -- 0.96730 0.99866 1.00621 1.02604 1.03192 Alpha virt. eigenvalues -- 1.05225 1.09010 1.09031 1.10977 1.13446 Alpha virt. eigenvalues -- 1.15771 1.16326 1.17336 1.20259 1.23267 Alpha virt. eigenvalues -- 1.27395 1.27415 1.27711 1.29191 1.30509 Alpha virt. eigenvalues -- 1.31565 1.34022 1.35602 1.36657 1.38069 Alpha virt. eigenvalues -- 1.39618 1.41430 1.45460 1.49115 1.52611 Alpha virt. eigenvalues -- 1.59570 1.62063 1.69686 1.73427 1.77578 Alpha virt. eigenvalues -- 1.83151 1.87387 1.91083 1.91425 1.94419 Alpha virt. eigenvalues -- 1.94513 1.99512 2.03825 2.04677 2.09432 Alpha virt. eigenvalues -- 2.14118 2.16335 2.42478 2.46504 2.52197 Alpha virt. eigenvalues -- 2.61845 3.24373 3.57051 3.76534 3.94596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.483140 0.439699 -0.108406 -0.041163 -0.020816 0.001842 2 C 0.439699 5.309057 0.407462 -0.108410 -0.030411 0.002647 3 C -0.108406 0.407462 5.308948 0.439662 -0.016725 -0.021867 4 C -0.041163 -0.108410 0.439662 5.483310 0.047673 -0.016352 5 C -0.020816 -0.030411 -0.016725 0.047673 6.011214 0.140785 6 C 0.001842 0.002647 -0.021867 -0.016352 0.140785 4.384206 7 O -0.000999 0.002770 0.002769 -0.000995 -0.106699 0.189963 8 C -0.016346 -0.021899 0.002645 0.001850 -0.071515 -0.082722 9 C 0.047672 -0.016642 -0.030440 -0.020915 0.177698 -0.071510 10 C 0.266979 -0.103359 0.010141 -0.062003 -0.005411 -0.000004 11 C -0.062001 0.010150 -0.103288 0.266997 -0.032014 0.000391 12 H 0.395507 -0.037539 0.003347 0.000053 0.000592 -0.000045 13 H -0.035660 0.401361 -0.032204 0.002503 -0.000164 0.000058 14 H 0.002503 -0.032204 0.401370 -0.035670 0.000984 0.000658 15 H 0.000054 0.003348 -0.037549 0.395546 -0.011966 0.001452 16 H 0.000753 0.000050 0.000213 -0.009052 0.388045 -0.022233 17 O 0.000004 0.000119 -0.001943 -0.001863 -0.083320 0.576621 18 O -0.001879 -0.001951 0.000120 0.000004 0.003744 -0.001263 19 H -0.009031 0.000215 0.000049 0.000754 -0.024387 0.002092 20 H -0.046010 0.003981 -0.000346 0.002997 0.001094 0.000000 21 H -0.051870 -0.001005 0.000045 0.003450 0.000032 0.000002 22 H 0.002997 -0.000346 0.003980 -0.046022 -0.003367 0.000055 23 H 0.003451 0.000040 -0.000993 -0.051831 0.001587 -0.000021 7 8 9 10 11 12 1 C -0.000999 -0.016346 0.047672 0.266979 -0.062001 0.395507 2 C 0.002770 -0.021899 -0.016642 -0.103359 0.010150 -0.037539 3 C 0.002769 0.002645 -0.030440 0.010141 -0.103288 0.003347 4 C -0.000995 0.001850 -0.020915 -0.062003 0.266997 0.000053 5 C -0.106699 -0.071515 0.177698 -0.005411 -0.032014 0.000592 6 C 0.189963 -0.082722 -0.071510 -0.000004 0.000391 -0.000045 7 O 8.630505 0.189905 -0.106640 -0.000012 -0.000012 0.000036 8 C 0.189905 4.384261 0.140800 0.000389 -0.000004 0.001456 9 C -0.106640 0.140800 6.011225 -0.031916 -0.005467 -0.011962 10 C -0.000012 0.000389 -0.031916 5.441379 0.231165 -0.031441 11 C -0.000012 -0.000004 -0.005467 0.231165 5.441362 0.002133 12 H 0.000036 0.001456 -0.011962 -0.031441 0.002133 0.412427 13 H -0.000208 0.000659 0.000987 0.001770 0.000025 -0.001859 14 H -0.000207 0.000058 -0.000164 0.000025 0.001770 -0.000031 15 H 0.000036 -0.000045 0.000594 0.002134 -0.031468 0.000001 16 H 0.001388 0.002092 -0.024440 -0.000224 -0.001210 -0.000007 17 O -0.045220 -0.001262 0.003743 0.000000 0.000014 0.000000 18 O -0.045216 0.576614 -0.083334 0.000014 0.000000 0.002116 19 H 0.001389 -0.022244 0.388048 -0.001199 -0.000225 -0.000101 20 H 0.000000 0.000054 -0.003342 0.387081 -0.037056 -0.000996 21 H 0.000000 -0.000021 0.001584 0.396776 -0.042578 -0.001019 22 H 0.000000 0.000000 0.001102 -0.037077 0.387068 -0.000045 23 H 0.000000 0.000002 0.000032 -0.042562 0.396785 -0.000017 13 14 15 16 17 18 1 C -0.035660 0.002503 0.000054 0.000753 0.000004 -0.001879 2 C 0.401361 -0.032204 0.003348 0.000050 0.000119 -0.001951 3 C -0.032204 0.401370 -0.037549 0.000213 -0.001943 0.000120 4 C 0.002503 -0.035670 0.395546 -0.009052 -0.001863 0.000004 5 C -0.000164 0.000984 -0.011966 0.388045 -0.083320 0.003744 6 C 0.000058 0.000658 0.001452 -0.022233 0.576621 -0.001263 7 O -0.000208 -0.000207 0.000036 0.001388 -0.045220 -0.045216 8 C 0.000659 0.000058 -0.000045 0.002092 -0.001262 0.576614 9 C 0.000987 -0.000164 0.000594 -0.024440 0.003743 -0.083334 10 C 0.001770 0.000025 0.002134 -0.000224 0.000000 0.000014 11 C 0.000025 0.001770 -0.031468 -0.001210 0.000014 0.000000 12 H -0.001859 -0.000031 0.000001 -0.000007 0.000000 0.002116 13 H 0.395651 -0.001394 -0.000031 0.000000 0.000000 0.000295 14 H -0.001394 0.395684 -0.001860 -0.000006 0.000295 0.000000 15 H -0.000031 -0.001860 0.412525 -0.000102 0.002096 0.000000 16 H 0.000000 -0.000006 -0.000102 0.374542 -0.000961 -0.000002 17 O 0.000000 0.000295 0.002096 -0.000961 8.142001 -0.000001 18 O 0.000295 0.000000 0.000000 -0.000002 -0.000001 8.142147 19 H -0.000006 0.000000 -0.000008 -0.000082 -0.000002 -0.000964 20 H -0.000021 0.000001 -0.000045 -0.000145 0.000000 0.000001 21 H -0.000041 -0.000005 -0.000017 0.000008 0.000000 0.000000 22 H 0.000001 -0.000021 -0.000991 0.002411 0.000001 0.000000 23 H -0.000005 -0.000041 -0.001023 0.000019 0.000000 0.000000 19 20 21 22 23 1 C -0.009031 -0.046010 -0.051870 0.002997 0.003451 2 C 0.000215 0.003981 -0.001005 -0.000346 0.000040 3 C 0.000049 -0.000346 0.000045 0.003980 -0.000993 4 C 0.000754 0.002997 0.003450 -0.046022 -0.051831 5 C -0.024387 0.001094 0.000032 -0.003367 0.001587 6 C 0.002092 0.000000 0.000002 0.000055 -0.000021 7 O 0.001389 0.000000 0.000000 0.000000 0.000000 8 C -0.022244 0.000054 -0.000021 0.000000 0.000002 9 C 0.388048 -0.003342 0.001584 0.001102 0.000032 10 C -0.001199 0.387081 0.396776 -0.037077 -0.042562 11 C -0.000225 -0.037056 -0.042578 0.387068 0.396785 12 H -0.000101 -0.000996 -0.001019 -0.000045 -0.000017 13 H -0.000006 -0.000021 -0.000041 0.000001 -0.000005 14 H 0.000000 0.000001 -0.000005 -0.000021 -0.000041 15 H -0.000008 -0.000045 -0.000017 -0.000991 -0.001023 16 H -0.000082 -0.000145 0.000008 0.002411 0.000019 17 O -0.000002 0.000000 0.000000 0.000001 0.000000 18 O -0.000964 0.000001 0.000000 0.000000 0.000000 19 H 0.374461 0.002408 0.000019 -0.000145 0.000008 20 H 0.002408 0.495843 -0.026077 -0.004335 0.002060 21 H 0.000019 -0.026077 0.473415 0.002066 -0.005572 22 H -0.000145 -0.004335 0.002066 0.495935 -0.026089 23 H 0.000008 0.002060 -0.005572 -0.026089 0.473386 Mulliken charges: 1 1 C -0.250421 2 C -0.227134 3 C -0.226992 4 C -0.250522 5 C -0.366654 6 C 0.915246 7 O -0.712553 8 C 0.915273 9 C -0.366713 10 C -0.422645 11 C -0.422536 12 H 0.267392 13 H 0.268282 14 H 0.268253 15 H 0.267318 16 H 0.288945 17 O -0.590322 18 O -0.590444 19 H 0.288953 20 H 0.222853 21 H 0.250809 22 H 0.222826 23 H 0.250786 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016971 2 C 0.041148 3 C 0.041262 4 C 0.016796 5 C -0.077709 6 C 0.915246 7 O -0.712553 8 C 0.915273 9 C -0.077760 10 C 0.051017 11 C 0.051075 17 O -0.590322 18 O -0.590444 APT charges: 1 1 C -0.004007 2 C -0.135257 3 C -0.134968 4 C -0.004733 5 C -0.114956 6 C 1.195029 7 O -0.864832 8 C 1.195466 9 C -0.116383 10 C 0.079742 11 C 0.079846 12 H 0.038466 13 H 0.078251 14 H 0.078216 15 H 0.038478 16 H 0.073634 17 O -0.769251 18 O -0.769399 19 H 0.073788 20 H -0.005756 21 H -0.002799 22 H -0.005784 23 H -0.002790 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034459 2 C -0.057006 3 C -0.056752 4 C 0.033745 5 C -0.041322 6 C 1.195029 7 O -0.864832 8 C 1.195466 9 C -0.042595 10 C 0.071187 11 C 0.071272 17 O -0.769251 18 O -0.769399 Electronic spatial extent (au): = 1863.6377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3213 Y= 0.0055 Z= -2.2650 Tot= 6.7148 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1147 YY= -85.0877 ZZ= -71.4782 XY= 0.0008 XZ= 0.5033 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5545 YY= -4.5275 ZZ= 9.0820 XY= 0.0008 XZ= 0.5033 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1322 YYY= 0.0639 ZZZ= 0.3990 XYY= 31.8171 XXY= -0.0451 XXZ= -12.6532 XZZ= -9.4512 YZZ= -0.0006 YYZ= -2.8820 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.7605 YYYY= -860.9508 ZZZZ= -368.3127 XXXY= 0.1407 XXXZ= 4.7249 YYYX= -0.0541 YYYZ= -0.0140 ZZZX= -24.6801 ZZZY= -0.0047 XXYY= -394.5495 XXZZ= -276.8304 YYZZ= -179.7719 XXYZ= -0.0024 YYXZ= -2.2864 ZZXY= -0.0249 N-N= 8.246743734550D+02 E-N=-3.066500596070D+03 KE= 6.044479370343D+02 Exact polarizability: 93.884 -0.016 108.791 -0.014 0.004 82.194 Approx polarizability: 81.099 -0.024 119.004 0.688 0.007 88.451 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 --- -644.6129 -0.0002 0.0005 0.0006 1.7083 2.4851 Low frequencies --- 3.8614 65.0497 142.1142 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.6922096 27.4256738 8.8802449 Diagonal vibrational hyperpolarizability: 242.0020754 0.0345787 9.3454931 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 -- -644.6129 65.0496 142.1142 Red. masses -- 7.6012 4.1879 7.2148 Frc consts -- 1.8609 0.0104 0.0859 IR Inten -- 36.4138 2.2387 0.6314 Raman Activ -- 83.5265 0.7518 2.3532 Depolar (P) -- 0.5930 0.7500 0.7500 Depolar (U) -- 0.7445 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.10 0.27 -0.08 0.03 0.12 0.12 0.06 0.07 2 6 0.01 -0.09 -0.05 -0.06 0.15 0.05 0.07 0.09 0.04 3 6 0.01 0.09 -0.05 0.06 0.15 -0.05 -0.07 0.09 -0.04 4 6 0.25 0.10 0.27 0.08 0.03 -0.12 -0.12 0.06 -0.07 5 6 -0.26 -0.11 -0.25 -0.02 0.06 0.03 0.02 -0.17 -0.04 6 6 -0.02 -0.01 0.00 -0.02 -0.02 0.09 0.12 -0.08 0.03 7 8 -0.01 0.00 0.03 0.00 -0.07 0.00 0.00 -0.03 0.00 8 6 -0.02 0.01 0.00 0.02 -0.02 -0.09 -0.11 -0.08 -0.03 9 6 -0.26 0.11 -0.25 0.02 0.06 -0.03 -0.02 -0.17 0.04 10 6 -0.01 0.00 0.01 0.00 -0.11 0.13 0.02 0.13 -0.03 11 6 -0.01 0.00 0.01 0.00 -0.11 -0.13 -0.02 0.14 0.03 12 1 0.11 -0.06 0.11 -0.16 0.04 0.19 0.26 0.04 0.15 13 1 -0.21 0.00 -0.14 -0.11 0.26 0.09 0.15 0.08 0.09 14 1 -0.21 0.00 -0.14 0.11 0.26 -0.09 -0.15 0.08 -0.09 15 1 0.11 0.06 0.11 0.16 0.04 -0.19 -0.26 0.04 -0.15 16 1 0.21 0.04 0.15 -0.07 0.11 0.04 0.02 -0.23 -0.09 17 8 0.02 0.00 0.00 -0.03 -0.05 0.18 0.33 -0.02 0.15 18 8 0.02 0.00 0.00 0.03 -0.05 -0.18 -0.32 -0.03 -0.15 19 1 0.21 -0.04 0.15 0.07 0.11 -0.04 -0.02 -0.23 0.08 20 1 -0.12 -0.01 0.01 0.09 -0.28 0.19 -0.08 0.16 -0.03 21 1 0.07 0.03 -0.14 -0.05 -0.04 0.28 0.07 0.14 -0.13 22 1 -0.12 0.01 0.01 -0.09 -0.28 -0.19 0.08 0.17 0.03 23 1 0.07 -0.03 -0.14 0.04 -0.04 -0.28 -0.07 0.14 0.14 4 5 6 A A A Frequencies -- 152.4881 191.6823 200.5235 Red. masses -- 6.9874 14.8838 2.2431 Frc consts -- 0.0957 0.3222 0.0531 IR Inten -- 6.0843 1.0261 0.8958 Raman Activ -- 0.7459 0.2321 0.6887 Depolar (P) -- 0.2358 0.3718 0.7500 Depolar (U) -- 0.3817 0.5420 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.01 0.06 -0.03 0.00 0.00 0.09 -0.05 0.01 2 6 0.25 0.00 0.10 -0.07 0.00 -0.02 0.01 -0.08 -0.01 3 6 0.25 0.00 0.10 -0.08 0.00 -0.02 -0.01 -0.08 0.01 4 6 0.14 0.01 0.06 -0.03 0.00 0.00 -0.09 -0.05 -0.01 5 6 0.03 0.00 0.16 0.00 0.00 -0.04 0.00 0.01 0.01 6 6 -0.11 -0.01 -0.01 0.09 -0.01 0.05 0.00 0.03 0.00 7 8 -0.17 0.00 -0.06 0.55 0.00 0.55 0.00 0.04 0.00 8 6 -0.11 0.01 -0.01 0.09 0.01 0.05 0.00 0.03 0.00 9 6 0.03 0.00 0.16 0.00 0.00 -0.04 0.00 0.01 -0.01 10 6 0.05 0.00 -0.07 -0.01 0.00 0.03 0.13 0.02 0.13 11 6 0.05 0.00 -0.07 -0.01 0.00 0.03 -0.13 0.02 -0.13 12 1 0.16 -0.01 0.09 0.00 -0.01 0.00 0.12 -0.05 -0.03 13 1 0.35 0.00 0.17 -0.10 0.01 -0.04 -0.01 -0.10 -0.03 14 1 0.35 0.00 0.17 -0.10 -0.01 -0.04 0.01 -0.10 0.03 15 1 0.16 0.01 0.09 0.00 0.01 0.00 -0.12 -0.05 0.03 16 1 0.06 -0.01 0.17 -0.08 -0.01 -0.10 -0.01 0.02 0.01 17 8 -0.22 -0.02 -0.16 -0.24 -0.07 -0.28 0.02 0.04 -0.01 18 8 -0.23 0.02 -0.16 -0.24 0.06 -0.28 -0.02 0.04 0.01 19 1 0.06 0.01 0.17 -0.08 0.01 -0.10 0.01 0.02 -0.01 20 1 -0.06 0.00 -0.06 0.02 0.00 0.03 0.39 -0.14 0.18 21 1 0.10 0.00 -0.17 -0.02 0.00 0.06 0.11 0.25 0.37 22 1 -0.06 0.00 -0.06 0.02 0.00 0.03 -0.39 -0.15 -0.18 23 1 0.10 0.00 -0.17 -0.02 0.00 0.06 -0.11 0.25 -0.37 7 8 9 A A A Frequencies -- 260.5575 263.0297 405.1941 Red. masses -- 3.6146 3.9817 3.3750 Frc consts -- 0.1446 0.1623 0.3265 IR Inten -- 1.0029 4.2613 0.7881 Raman Activ -- 1.6005 4.9888 11.9961 Depolar (P) -- 0.7500 0.6495 0.4776 Depolar (U) -- 0.8571 0.7875 0.6464 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.09 0.16 0.09 0.00 -0.09 -0.10 0.02 -0.05 2 6 0.11 -0.01 0.08 -0.06 0.00 -0.15 0.18 0.00 0.08 3 6 -0.11 -0.01 -0.08 -0.07 0.00 -0.15 0.18 0.00 0.08 4 6 -0.19 -0.09 -0.16 0.08 -0.01 -0.10 -0.10 -0.02 -0.05 5 6 0.03 0.07 0.05 -0.04 0.01 0.03 -0.09 0.01 -0.16 6 6 -0.04 0.04 0.03 -0.06 0.00 0.04 -0.03 0.00 -0.05 7 8 0.00 0.04 0.00 -0.06 0.00 0.02 0.05 0.00 -0.02 8 6 0.04 0.05 -0.03 -0.06 0.00 0.04 -0.03 0.00 -0.05 9 6 -0.03 0.07 -0.05 -0.04 0.00 0.02 -0.09 -0.01 -0.16 10 6 0.00 -0.08 -0.06 0.23 0.00 0.09 0.03 -0.01 0.11 11 6 0.00 -0.08 0.06 0.23 0.00 0.09 0.03 0.01 0.11 12 1 0.21 -0.10 0.24 0.11 0.00 -0.11 -0.17 0.03 -0.09 13 1 0.21 -0.01 0.15 -0.18 0.00 -0.23 0.34 0.01 0.21 14 1 -0.20 -0.01 -0.14 -0.19 0.00 -0.24 0.34 -0.01 0.21 15 1 -0.22 -0.10 -0.23 0.10 0.00 -0.12 -0.17 -0.03 -0.09 16 1 -0.02 0.08 0.02 -0.08 0.00 -0.01 -0.11 0.00 -0.18 17 8 -0.06 0.04 0.03 -0.10 -0.02 0.07 -0.03 -0.02 0.05 18 8 0.06 0.04 -0.03 -0.10 0.02 0.06 -0.03 0.02 0.05 19 1 0.03 0.08 -0.02 -0.08 0.01 -0.01 -0.11 0.00 -0.18 20 1 -0.26 -0.01 -0.07 0.39 0.00 0.08 0.22 -0.01 0.10 21 1 0.11 -0.11 -0.33 0.15 -0.02 0.25 -0.06 0.01 0.30 22 1 0.25 -0.01 0.07 0.40 0.00 0.08 0.22 0.01 0.10 23 1 -0.12 -0.11 0.32 0.14 0.01 0.27 -0.06 -0.01 0.30 10 11 12 A A A Frequencies -- 438.3934 492.1234 594.3765 Red. masses -- 9.3481 6.0657 5.5021 Frc consts -- 1.0585 0.8655 1.1453 IR Inten -- 13.0695 1.9431 1.4435 Raman Activ -- 1.2356 9.6726 2.2450 Depolar (P) -- 0.7461 0.7500 0.7500 Depolar (U) -- 0.8546 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.07 0.00 0.01 0.05 0.11 0.06 -0.13 2 6 0.06 0.00 -0.02 -0.07 0.01 0.00 0.06 0.18 -0.18 3 6 0.06 0.00 -0.02 0.07 0.01 0.00 -0.06 0.18 0.18 4 6 -0.04 0.00 -0.07 0.00 0.01 -0.05 -0.11 0.06 0.13 5 6 -0.18 -0.03 0.09 0.22 0.04 0.30 -0.05 0.06 0.05 6 6 -0.08 0.01 0.09 0.12 -0.07 0.16 -0.02 -0.05 0.03 7 8 -0.21 0.00 0.24 0.00 -0.06 0.00 0.00 -0.06 0.00 8 6 -0.08 -0.02 0.09 -0.12 -0.07 -0.16 0.02 -0.05 -0.03 9 6 -0.18 0.03 0.09 -0.22 0.04 -0.30 0.05 0.06 -0.05 10 6 0.05 0.00 0.06 -0.03 0.07 0.02 0.16 -0.20 -0.10 11 6 0.05 0.00 0.06 0.03 0.07 -0.02 -0.16 -0.20 0.10 12 1 -0.12 0.02 -0.12 0.00 0.02 0.00 -0.08 0.08 0.07 13 1 0.09 0.01 0.01 -0.15 0.06 -0.02 0.01 0.04 -0.31 14 1 0.09 -0.01 0.01 0.15 0.06 0.02 -0.01 0.04 0.31 15 1 -0.12 -0.02 -0.12 0.00 0.02 0.00 0.08 0.08 -0.07 16 1 -0.27 0.01 0.07 0.19 0.20 0.41 -0.09 0.16 0.12 17 8 0.25 0.22 -0.25 0.03 -0.04 -0.14 0.08 0.00 -0.06 18 8 0.25 -0.22 -0.25 -0.03 -0.04 0.14 -0.08 0.00 0.06 19 1 -0.27 -0.01 0.07 -0.19 0.20 -0.41 0.09 0.16 -0.12 20 1 0.20 0.00 0.06 -0.05 0.06 0.03 0.20 -0.15 -0.13 21 1 -0.02 0.00 0.21 -0.03 0.07 0.01 0.18 -0.13 -0.08 22 1 0.20 0.00 0.06 0.05 0.06 -0.03 -0.21 -0.15 0.13 23 1 -0.02 0.00 0.21 0.03 0.07 -0.01 -0.18 -0.13 0.08 13 14 15 A A A Frequencies -- 618.4778 636.1526 649.6639 Red. masses -- 2.7259 5.6501 4.4152 Frc consts -- 0.6143 1.3472 1.0979 IR Inten -- 0.1402 0.0792 5.3645 Raman Activ -- 3.7784 13.7985 2.0745 Depolar (P) -- 0.7500 0.2679 0.7499 Depolar (U) -- 0.8571 0.4226 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 -0.06 0.03 0.29 0.02 -0.01 0.04 -0.08 2 6 0.20 -0.02 0.10 -0.12 0.03 0.20 0.12 0.06 -0.02 3 6 -0.20 -0.02 -0.10 -0.12 -0.03 0.20 -0.12 0.06 0.02 4 6 0.10 0.03 0.06 0.03 -0.29 0.02 0.01 0.04 0.08 5 6 -0.05 0.04 0.03 -0.06 0.02 -0.06 0.19 -0.12 0.01 6 6 -0.02 -0.03 0.04 -0.04 0.05 -0.04 0.15 0.09 -0.04 7 8 0.00 -0.04 0.00 0.03 0.00 0.01 0.00 0.10 0.00 8 6 0.02 -0.03 -0.04 -0.04 -0.05 -0.04 -0.15 0.09 0.04 9 6 0.05 0.04 -0.03 -0.06 -0.03 -0.06 -0.19 -0.12 -0.01 10 6 -0.04 -0.01 0.02 0.16 0.06 -0.12 0.04 -0.05 -0.02 11 6 0.04 -0.01 -0.02 0.16 -0.06 -0.12 -0.04 -0.05 0.02 12 1 -0.03 0.02 -0.02 0.17 0.27 0.05 -0.02 0.03 0.03 13 1 0.48 -0.07 0.27 -0.04 -0.20 0.09 0.25 -0.01 0.02 14 1 -0.48 -0.07 -0.27 -0.04 0.20 0.09 -0.25 -0.02 -0.02 15 1 0.03 0.02 0.02 0.17 -0.27 0.05 0.02 0.03 -0.03 16 1 -0.05 0.14 0.11 -0.14 -0.01 -0.15 0.38 -0.28 -0.03 17 8 0.04 0.01 -0.04 0.00 0.07 0.01 -0.13 -0.04 0.08 18 8 -0.04 0.01 0.04 0.00 -0.07 0.01 0.13 -0.04 -0.08 19 1 0.05 0.14 -0.11 -0.15 0.01 -0.14 -0.38 -0.28 0.03 20 1 0.14 -0.05 0.02 -0.09 -0.02 -0.08 0.19 -0.07 -0.02 21 1 -0.13 -0.02 0.20 0.15 -0.11 -0.22 -0.02 -0.02 0.14 22 1 -0.14 -0.05 -0.02 -0.09 0.02 -0.08 -0.19 -0.07 0.02 23 1 0.13 -0.02 -0.21 0.15 0.11 -0.22 0.02 -0.02 -0.14 16 17 18 A A A Frequencies -- 684.5396 799.7306 816.0032 Red. masses -- 10.3734 8.4740 3.2254 Frc consts -- 2.8640 3.1932 1.2654 IR Inten -- 2.7348 15.1052 59.2920 Raman Activ -- 11.0697 0.5313 2.4726 Depolar (P) -- 0.1366 0.7498 0.3558 Depolar (U) -- 0.2404 0.8570 0.5249 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 0.01 0.02 0.00 0.02 0.01 0.00 0.00 2 6 0.02 0.00 -0.06 0.01 -0.03 0.02 -0.04 0.01 -0.01 3 6 0.02 0.00 -0.06 -0.01 -0.03 -0.02 -0.04 -0.01 -0.01 4 6 0.02 0.11 0.01 -0.02 0.00 -0.02 0.01 0.00 0.00 5 6 0.00 0.05 0.05 0.13 0.36 -0.14 -0.04 0.01 -0.04 6 6 -0.04 0.35 -0.07 0.17 -0.04 -0.26 0.18 0.04 0.20 7 8 0.23 0.00 -0.12 0.00 -0.03 0.00 -0.05 0.00 -0.13 8 6 -0.04 -0.35 -0.07 -0.17 -0.04 0.26 0.18 -0.04 0.20 9 6 0.00 -0.05 0.05 -0.13 0.36 0.14 -0.04 -0.01 -0.05 10 6 -0.04 -0.02 0.03 0.00 0.00 0.02 -0.02 0.03 0.01 11 6 -0.04 0.02 0.03 0.00 0.00 -0.02 -0.02 -0.03 0.01 12 1 0.11 -0.14 0.11 -0.07 0.02 -0.09 0.22 -0.05 0.12 13 1 0.05 0.07 0.01 0.03 -0.03 0.04 0.22 -0.04 0.14 14 1 0.05 -0.07 0.01 -0.03 -0.03 -0.03 0.22 0.04 0.14 15 1 0.11 0.14 0.11 0.07 0.02 0.09 0.22 0.05 0.12 16 1 0.21 -0.22 -0.07 0.03 0.31 -0.25 -0.42 -0.03 -0.29 17 8 -0.11 0.39 0.07 0.08 -0.22 -0.01 -0.05 0.01 -0.05 18 8 -0.10 -0.39 0.07 -0.08 -0.22 0.00 -0.05 -0.01 -0.05 19 1 0.21 0.22 -0.07 -0.04 0.31 0.24 -0.42 0.03 -0.29 20 1 -0.01 0.02 0.01 -0.05 -0.02 0.02 0.02 0.01 0.02 21 1 -0.01 0.02 0.00 0.03 0.00 -0.03 -0.03 0.03 0.04 22 1 -0.01 -0.02 0.01 0.05 -0.02 -0.02 0.01 -0.01 0.02 23 1 -0.01 -0.02 0.00 -0.03 0.00 0.03 -0.03 -0.03 0.04 19 20 21 A A A Frequencies -- 831.9916 844.5576 862.0929 Red. masses -- 1.4321 7.7591 3.5124 Frc consts -- 0.5841 3.2608 1.5380 IR Inten -- 20.5594 0.2384 2.7875 Raman Activ -- 8.0706 13.4731 19.8036 Depolar (P) -- 0.2243 0.7500 0.0035 Depolar (U) -- 0.3664 0.8571 0.0069 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 -0.01 0.01 -0.01 0.08 0.16 -0.06 2 6 -0.05 0.02 -0.03 0.00 0.02 -0.02 0.03 0.00 -0.07 3 6 -0.05 -0.02 -0.03 0.00 0.02 0.02 0.03 0.00 -0.07 4 6 0.01 0.05 0.01 0.01 0.01 0.01 0.08 -0.16 -0.06 5 6 0.02 0.03 -0.01 0.15 -0.02 0.19 0.00 -0.02 0.01 6 6 -0.06 -0.02 -0.06 -0.34 -0.04 -0.32 0.00 0.00 -0.01 7 8 0.00 0.00 0.05 0.00 -0.01 0.00 0.01 0.00 0.00 8 6 -0.06 0.02 -0.06 0.34 -0.04 0.32 0.00 0.00 0.00 9 6 0.02 -0.03 -0.01 -0.15 -0.02 -0.19 0.00 0.02 0.01 10 6 0.00 0.02 0.01 -0.03 0.00 0.00 -0.15 0.20 0.10 11 6 0.00 -0.02 0.01 0.03 0.00 0.00 -0.15 -0.20 0.10 12 1 0.41 -0.13 0.29 -0.01 0.01 -0.01 0.32 0.14 -0.13 13 1 0.35 -0.02 0.22 0.04 0.00 0.00 0.08 -0.09 -0.11 14 1 0.35 0.02 0.22 -0.05 0.00 0.00 0.08 0.09 -0.11 15 1 0.41 0.13 0.29 0.00 0.01 0.00 0.32 -0.14 -0.13 16 1 -0.16 0.01 -0.12 0.33 -0.05 0.27 0.23 0.03 0.18 17 8 0.03 -0.01 0.01 0.08 0.04 0.09 0.00 0.00 0.00 18 8 0.03 0.01 0.01 -0.08 0.04 -0.09 0.00 0.00 0.00 19 1 -0.16 -0.01 -0.12 -0.33 -0.05 -0.27 0.22 -0.03 0.18 20 1 0.00 0.04 0.00 0.04 -0.02 0.01 -0.02 0.16 0.11 21 1 0.00 0.00 -0.01 -0.07 -0.01 0.08 -0.18 0.21 0.16 22 1 0.00 -0.04 0.00 -0.04 -0.02 -0.01 -0.02 -0.16 0.11 23 1 0.00 0.00 -0.01 0.07 -0.01 -0.08 -0.18 -0.21 0.16 22 23 24 A A A Frequencies -- 886.8535 932.1560 952.9017 Red. masses -- 1.2235 7.8960 1.7372 Frc consts -- 0.5670 4.0423 0.9294 IR Inten -- 24.2286 1.4323 7.0960 Raman Activ -- 5.7594 5.1564 3.1221 Depolar (P) -- 0.6563 0.6495 0.7500 Depolar (U) -- 0.7925 0.7875 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.03 0.02 0.02 2 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.02 -0.03 0.11 3 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.03 -0.11 4 6 0.01 0.01 -0.01 0.01 0.00 0.00 0.03 0.02 -0.02 5 6 0.00 0.01 0.00 -0.30 -0.02 0.28 0.01 -0.02 0.01 6 6 -0.01 0.00 -0.01 -0.01 -0.07 -0.09 -0.01 0.00 -0.01 7 8 0.00 0.00 0.00 0.31 0.00 -0.26 0.00 0.00 0.00 8 6 -0.01 0.00 -0.01 -0.01 0.07 -0.09 0.01 0.00 0.01 9 6 0.00 -0.01 0.00 -0.29 0.02 0.28 -0.01 -0.02 -0.01 10 6 0.02 0.03 0.08 0.01 0.00 -0.01 0.13 0.00 -0.04 11 6 0.02 -0.03 0.08 0.01 0.00 -0.01 -0.13 0.00 0.04 12 1 -0.04 0.00 -0.08 0.05 -0.01 0.03 -0.48 0.11 -0.29 13 1 -0.11 0.06 -0.07 0.01 -0.01 0.00 -0.19 0.10 0.05 14 1 -0.11 -0.06 -0.07 0.01 0.01 0.00 0.19 0.10 -0.05 15 1 -0.04 0.00 -0.08 0.05 0.01 0.03 0.48 0.11 0.29 16 1 -0.21 -0.03 -0.15 -0.38 -0.18 0.13 0.03 -0.02 0.02 17 8 0.00 0.00 0.00 0.07 -0.09 -0.03 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.07 0.09 -0.03 0.00 0.00 0.00 19 1 -0.21 0.03 -0.15 -0.39 0.18 0.12 -0.02 -0.02 -0.02 20 1 -0.35 0.33 -0.02 0.09 -0.06 0.01 -0.02 0.08 -0.06 21 1 0.10 -0.24 -0.31 -0.02 0.04 0.09 0.21 0.04 -0.18 22 1 -0.35 -0.33 -0.02 0.09 0.07 0.01 0.02 0.08 0.06 23 1 0.10 0.24 -0.31 -0.02 -0.04 0.09 -0.21 0.04 0.18 25 26 27 A A A Frequencies -- 960.9700 961.8603 1013.9577 Red. masses -- 2.3628 1.2662 7.5645 Frc consts -- 1.2856 0.6902 4.5821 IR Inten -- 0.6039 69.3575 95.7250 Raman Activ -- 3.1081 10.4922 0.2206 Depolar (P) -- 0.7496 0.4160 0.7500 Depolar (U) -- 0.8569 0.5875 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.16 -0.01 -0.05 0.00 -0.01 0.01 0.03 0.00 2 6 0.04 -0.07 0.01 -0.04 -0.01 -0.03 -0.02 -0.01 0.01 3 6 -0.04 -0.07 -0.01 -0.04 0.01 -0.03 0.02 -0.01 -0.01 4 6 -0.10 0.16 0.00 -0.05 0.00 -0.01 -0.01 0.03 0.00 5 6 0.02 -0.01 0.00 -0.04 -0.02 0.00 -0.15 -0.05 0.12 6 6 -0.01 0.00 0.02 0.02 0.00 0.03 0.01 -0.12 -0.03 7 8 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.55 0.00 8 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 -0.12 0.03 9 6 -0.02 -0.01 0.00 -0.03 0.02 0.00 0.15 -0.04 -0.12 10 6 -0.08 -0.05 0.09 0.05 0.00 0.01 0.00 -0.01 0.01 11 6 0.08 -0.05 -0.09 0.05 0.00 0.01 0.00 -0.01 -0.01 12 1 -0.09 0.22 -0.32 -0.04 0.00 -0.01 0.05 0.03 -0.03 13 1 -0.12 -0.20 -0.20 0.32 -0.06 0.19 -0.02 -0.02 0.01 14 1 0.13 -0.20 0.21 0.32 0.06 0.19 0.02 -0.02 -0.01 15 1 0.09 0.22 0.31 -0.04 0.00 -0.02 -0.05 0.03 0.03 16 1 -0.03 -0.06 -0.07 0.37 0.08 0.32 -0.26 0.27 0.34 17 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.17 0.02 18 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.17 -0.02 19 1 0.05 -0.06 0.09 0.37 -0.08 0.32 0.26 0.27 -0.34 20 1 -0.27 -0.20 0.16 -0.09 0.17 -0.05 -0.06 -0.02 0.02 21 1 -0.07 -0.18 -0.01 0.03 -0.20 -0.12 0.01 -0.04 -0.04 22 1 0.27 -0.21 -0.16 -0.09 -0.17 -0.05 0.06 -0.02 -0.01 23 1 0.07 -0.17 0.00 0.03 0.21 -0.12 -0.01 -0.04 0.04 28 29 30 A A A Frequencies -- 1072.5671 1073.3804 1105.5198 Red. masses -- 2.8639 1.5564 2.1454 Frc consts -- 1.9411 1.0566 1.5449 IR Inten -- 9.6563 16.2596 30.8312 Raman Activ -- 8.8556 8.9946 0.0228 Depolar (P) -- 0.2971 0.7491 0.7340 Depolar (U) -- 0.4581 0.8565 0.8466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.15 -0.02 -0.01 0.06 -0.02 0.01 -0.11 0.00 2 6 -0.04 -0.12 0.10 -0.05 -0.03 0.04 0.13 0.05 -0.04 3 6 -0.05 0.13 0.11 0.05 -0.03 -0.03 -0.13 0.05 0.04 4 6 -0.01 0.14 -0.02 0.01 0.07 0.02 -0.01 -0.11 0.00 5 6 0.01 -0.01 0.01 -0.07 -0.01 -0.01 -0.07 -0.02 0.00 6 6 -0.01 0.00 -0.01 0.05 0.03 -0.04 0.04 0.03 -0.04 7 8 0.00 0.00 0.01 0.00 -0.06 0.00 0.00 -0.03 0.00 8 6 0.00 0.00 -0.01 -0.05 0.03 0.04 -0.04 0.03 0.04 9 6 0.00 0.01 0.01 0.07 -0.01 0.01 0.07 -0.02 0.00 10 6 0.04 0.18 -0.05 0.05 -0.02 0.02 -0.06 0.04 0.07 11 6 0.04 -0.17 -0.05 -0.05 -0.03 -0.02 0.06 0.04 -0.07 12 1 -0.06 -0.11 -0.44 0.27 0.01 0.07 -0.21 -0.07 -0.08 13 1 -0.05 -0.12 0.12 0.07 -0.03 0.12 -0.32 0.11 -0.32 14 1 -0.04 0.13 0.14 -0.07 -0.02 -0.11 0.33 0.11 0.32 15 1 -0.02 0.11 -0.43 -0.28 0.01 -0.11 0.21 -0.07 0.07 16 1 -0.04 -0.09 -0.10 0.38 0.14 0.39 0.22 0.14 0.29 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.07 -0.04 -0.38 0.15 -0.39 -0.22 0.14 -0.30 20 1 0.20 0.24 -0.08 -0.14 -0.02 0.03 -0.10 0.06 0.07 21 1 0.04 0.25 -0.02 0.10 -0.05 -0.12 -0.01 0.06 -0.03 22 1 0.18 -0.23 -0.08 0.16 -0.04 -0.03 0.10 0.06 -0.07 23 1 0.06 -0.24 -0.03 -0.10 -0.07 0.12 0.01 0.06 0.03 31 32 33 A A A Frequencies -- 1119.8685 1148.3865 1164.4394 Red. masses -- 1.3556 1.5192 1.4044 Frc consts -- 1.0017 1.1804 1.1220 IR Inten -- 5.4784 0.3590 18.3123 Raman Activ -- 1.4168 0.9235 18.1755 Depolar (P) -- 0.1764 0.7498 0.3009 Depolar (U) -- 0.2999 0.8570 0.4626 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.02 0.00 -0.04 0.00 0.05 -0.01 -0.01 2 6 -0.05 -0.01 -0.03 -0.03 0.03 -0.08 -0.02 -0.02 0.01 3 6 -0.05 0.01 -0.03 0.03 0.03 0.08 -0.02 0.02 0.01 4 6 0.07 -0.02 0.02 0.00 -0.04 0.00 0.05 0.01 -0.01 5 6 0.02 -0.04 0.02 -0.01 -0.02 0.03 0.03 0.07 -0.02 6 6 0.00 0.00 -0.02 0.02 0.02 -0.02 -0.05 -0.02 0.03 7 8 -0.01 0.00 0.02 0.00 -0.02 0.00 0.05 0.00 -0.04 8 6 0.00 0.00 -0.02 -0.02 0.02 0.02 -0.05 0.02 0.03 9 6 0.02 0.04 0.02 0.01 -0.02 -0.03 0.03 -0.07 -0.02 10 6 -0.02 -0.05 0.02 0.02 0.02 0.10 -0.02 -0.03 0.01 11 6 -0.02 0.05 0.02 -0.02 0.02 -0.10 -0.02 0.03 0.02 12 1 -0.30 0.11 -0.29 -0.24 0.01 -0.13 -0.09 0.03 -0.20 13 1 0.33 -0.14 0.15 0.45 -0.07 0.18 0.09 -0.10 0.04 14 1 0.33 0.14 0.15 -0.45 -0.07 -0.18 0.09 0.10 0.04 15 1 -0.30 -0.11 -0.29 0.24 0.01 0.12 -0.09 -0.03 -0.20 16 1 -0.04 -0.27 -0.21 -0.17 0.01 -0.04 -0.25 0.54 0.22 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.00 18 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 19 1 -0.04 0.27 -0.21 0.17 0.01 0.04 -0.25 -0.54 0.22 20 1 -0.08 -0.12 0.05 -0.25 0.07 0.08 -0.04 -0.07 0.03 21 1 0.02 0.03 -0.01 0.14 -0.03 -0.20 0.02 0.05 -0.01 22 1 -0.08 0.12 0.05 0.25 0.07 -0.08 -0.04 0.07 0.03 23 1 0.02 -0.03 -0.01 -0.14 -0.03 0.20 0.02 -0.05 -0.01 34 35 36 A A A Frequencies -- 1167.1822 1181.8678 1185.9606 Red. masses -- 2.3979 1.8477 1.6209 Frc consts -- 1.9247 1.5206 1.3432 IR Inten -- 64.7329 1.5970 1.8912 Raman Activ -- 0.9593 9.8032 1.3222 Depolar (P) -- 0.7500 0.3933 0.7494 Depolar (U) -- 0.8571 0.5646 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.01 0.01 0.08 -0.09 0.01 -0.05 2 6 0.00 0.02 -0.03 0.00 0.11 -0.07 0.06 -0.01 0.01 3 6 0.00 0.02 0.03 0.00 -0.11 -0.07 -0.06 -0.01 -0.02 4 6 0.01 -0.03 0.01 -0.02 -0.01 0.08 0.09 0.01 0.05 5 6 0.05 0.05 -0.12 0.01 0.01 0.00 0.04 0.01 0.02 6 6 -0.10 -0.09 0.12 -0.01 -0.01 0.00 -0.01 -0.01 0.00 7 8 0.00 0.09 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 8 6 0.10 -0.09 -0.12 -0.01 0.01 0.00 0.01 -0.01 0.00 9 6 -0.05 0.05 0.12 0.01 -0.01 0.00 -0.04 0.01 -0.02 10 6 0.02 0.01 0.05 0.03 0.11 -0.03 0.07 0.00 0.08 11 6 -0.02 0.01 -0.05 0.03 -0.11 -0.03 -0.07 0.00 -0.08 12 1 -0.06 -0.02 -0.05 -0.43 0.07 0.10 0.32 -0.08 0.24 13 1 0.11 0.01 0.04 0.08 0.37 0.15 -0.23 0.03 -0.16 14 1 -0.11 0.01 -0.04 0.07 -0.37 0.15 0.23 0.03 0.16 15 1 0.06 -0.02 0.05 -0.42 -0.07 0.11 -0.33 -0.08 -0.24 16 1 0.60 -0.13 0.02 -0.09 0.10 0.01 -0.20 -0.07 -0.18 17 8 0.01 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 18 8 -0.01 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 -0.60 -0.14 -0.02 -0.09 -0.09 0.01 0.19 -0.08 0.18 20 1 -0.14 0.03 0.04 0.07 0.08 -0.02 -0.23 0.12 0.04 21 1 0.07 -0.01 -0.08 0.09 0.25 -0.04 0.16 -0.09 -0.21 22 1 0.14 0.03 -0.04 0.06 -0.08 -0.02 0.23 0.11 -0.04 23 1 -0.07 -0.01 0.08 0.09 -0.25 -0.04 -0.16 -0.10 0.21 37 38 39 A A A Frequencies -- 1301.7648 1310.4565 1324.8814 Red. masses -- 1.2278 2.4392 1.4215 Frc consts -- 1.2259 2.4680 1.4702 IR Inten -- 1.8006 235.7790 83.8546 Raman Activ -- 12.0365 49.6181 2.6414 Depolar (P) -- 0.7500 0.2584 0.2465 Depolar (U) -- 0.8571 0.4106 0.3955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.06 0.02 -0.01 -0.03 -0.01 0.00 -0.01 2 6 0.01 -0.04 -0.03 -0.02 0.04 0.02 0.00 0.02 0.01 3 6 -0.01 -0.04 0.03 -0.02 -0.04 0.02 0.00 -0.02 0.01 4 6 0.03 0.04 -0.06 0.02 0.01 -0.03 -0.01 0.00 -0.01 5 6 -0.01 0.00 0.00 -0.07 0.05 0.03 0.02 -0.02 -0.03 6 6 0.00 0.00 0.00 0.14 0.08 -0.12 -0.07 -0.04 0.08 7 8 0.00 0.00 0.00 -0.09 0.00 0.08 0.05 0.00 -0.05 8 6 0.00 0.00 0.00 0.14 -0.08 -0.12 -0.07 0.04 0.08 9 6 0.01 0.00 0.00 -0.07 -0.05 0.03 0.02 0.02 -0.03 10 6 0.01 0.01 -0.01 0.00 -0.02 0.01 0.01 0.00 0.00 11 6 -0.01 0.01 0.01 0.00 0.02 0.01 0.01 0.00 0.00 12 1 -0.29 0.05 0.46 0.18 -0.02 -0.31 0.26 -0.02 -0.29 13 1 0.07 -0.35 -0.21 -0.06 0.37 0.22 -0.09 0.39 0.20 14 1 -0.07 -0.35 0.21 -0.06 -0.37 0.22 -0.09 -0.38 0.20 15 1 0.29 0.06 -0.46 0.18 0.02 -0.31 0.26 0.02 -0.29 16 1 0.05 0.01 0.03 -0.02 0.18 0.16 0.14 -0.14 -0.06 17 8 0.00 0.00 0.00 -0.02 -0.03 0.02 0.01 0.01 -0.01 18 8 0.00 0.00 0.00 -0.02 0.03 0.02 0.01 -0.01 -0.01 19 1 -0.05 0.01 -0.03 -0.02 -0.18 0.16 0.14 0.14 -0.06 20 1 0.02 0.03 -0.02 -0.11 -0.19 0.08 -0.14 -0.25 0.10 21 1 0.03 0.09 0.00 0.05 0.05 -0.04 0.02 -0.02 -0.03 22 1 -0.02 0.04 0.02 -0.11 0.19 0.08 -0.14 0.25 0.10 23 1 -0.03 0.09 0.00 0.05 -0.05 -0.04 0.02 0.02 -0.03 40 41 42 A A A Frequencies -- 1381.9493 1411.5205 1430.0407 Red. masses -- 1.1093 1.7971 1.0827 Frc consts -- 1.2482 2.1096 1.3046 IR Inten -- 4.0004 17.9261 1.2313 Raman Activ -- 10.0184 39.6582 5.5583 Depolar (P) -- 0.6900 0.2828 0.7498 Depolar (U) -- 0.8166 0.4409 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.03 0.08 0.00 -0.07 0.02 0.00 0.02 2 6 0.01 -0.01 0.00 -0.04 0.07 0.07 -0.01 0.00 0.01 3 6 0.01 0.01 0.00 -0.04 -0.07 0.07 0.01 0.00 -0.01 4 6 -0.03 0.01 -0.03 0.08 0.00 -0.07 -0.02 0.00 -0.02 5 6 -0.02 0.01 -0.01 -0.02 0.03 -0.02 0.00 -0.01 -0.01 6 6 0.00 0.00 0.01 -0.01 -0.01 0.03 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.01 -0.01 0.01 0.03 0.00 0.00 0.00 9 6 -0.02 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 -0.01 0.01 10 6 0.02 0.00 0.04 -0.05 -0.09 0.02 0.03 0.00 0.04 11 6 0.02 0.00 0.04 -0.06 0.09 0.02 -0.02 0.00 -0.04 12 1 -0.01 -0.03 0.14 -0.02 0.00 0.04 -0.03 0.01 0.01 13 1 0.02 -0.16 -0.09 -0.05 0.13 0.10 0.00 -0.03 -0.01 14 1 0.02 0.16 -0.09 -0.05 -0.13 0.10 0.00 -0.03 0.01 15 1 -0.01 0.03 0.14 -0.02 0.00 0.04 0.03 0.01 -0.01 16 1 0.09 -0.04 0.01 0.18 -0.10 -0.02 0.00 0.06 0.04 17 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 19 1 0.09 0.04 0.01 0.18 0.10 -0.02 0.00 0.06 -0.04 20 1 -0.18 -0.22 0.13 0.26 0.45 -0.20 0.13 0.45 -0.13 21 1 0.30 0.43 -0.23 0.12 0.25 -0.09 -0.18 -0.45 0.13 22 1 -0.18 0.22 0.13 0.26 -0.44 -0.19 -0.14 0.45 0.13 23 1 0.30 -0.43 -0.23 0.13 -0.26 -0.09 0.18 -0.45 -0.12 43 44 45 A A A Frequencies -- 1457.0338 1517.2728 1533.1669 Red. masses -- 1.6115 1.3736 1.4122 Frc consts -- 2.0157 1.8631 1.9558 IR Inten -- 0.0005 5.6840 2.7712 Raman Activ -- 0.5627 0.2049 0.5720 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.02 0.00 0.07 0.02 -0.08 2 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.06 -0.01 3 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 -0.06 0.01 4 6 0.01 0.00 0.00 0.00 -0.02 0.00 -0.07 0.02 0.08 5 6 0.10 -0.07 -0.10 -0.01 0.00 0.01 0.01 0.00 -0.01 6 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.10 -0.07 0.10 0.01 0.00 -0.01 -0.01 0.00 0.01 10 6 0.01 0.01 -0.01 0.07 0.09 -0.05 -0.04 -0.01 0.03 11 6 -0.01 0.01 0.01 -0.07 0.09 0.05 0.04 -0.01 -0.03 12 1 0.02 0.00 0.00 -0.09 -0.02 0.11 -0.25 0.03 0.39 13 1 0.01 -0.02 -0.01 -0.02 0.11 0.04 -0.09 0.42 0.26 14 1 -0.01 -0.02 0.01 0.02 0.11 -0.04 0.09 0.42 -0.26 15 1 -0.02 0.00 0.00 0.09 -0.02 -0.11 0.25 0.03 -0.39 16 1 -0.26 0.58 0.24 0.01 -0.02 -0.01 -0.02 0.02 0.00 17 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.26 0.58 -0.24 -0.01 -0.02 0.01 0.02 0.02 0.00 20 1 -0.03 -0.08 0.03 -0.21 -0.40 0.15 0.03 0.07 0.00 21 1 0.02 0.03 -0.01 -0.20 -0.41 0.14 0.03 0.06 -0.05 22 1 0.03 -0.08 -0.03 0.21 -0.40 -0.15 -0.03 0.07 0.00 23 1 -0.02 0.03 0.01 0.20 -0.41 -0.14 -0.03 0.06 0.05 46 47 48 A A A Frequencies -- 1548.9765 1606.6056 1653.1994 Red. masses -- 2.3988 1.7340 1.1185 Frc consts -- 3.3910 2.6370 1.8010 IR Inten -- 40.6948 5.1537 7.5861 Raman Activ -- 84.1779 2.3367 19.2065 Depolar (P) -- 0.3092 0.7360 0.7500 Depolar (U) -- 0.4723 0.8479 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.03 -0.07 0.00 0.11 0.00 -0.01 -0.02 2 6 -0.01 0.08 0.04 0.02 0.09 -0.03 -0.01 0.02 0.03 3 6 -0.01 -0.08 0.04 0.02 -0.09 -0.03 0.01 0.02 -0.03 4 6 0.06 0.06 -0.03 -0.07 0.00 0.11 0.00 -0.01 0.02 5 6 -0.04 0.19 -0.01 -0.01 0.06 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 -0.19 -0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 10 6 0.00 0.07 -0.01 0.01 -0.03 -0.01 -0.04 0.04 0.03 11 6 0.00 -0.07 -0.01 0.01 0.03 -0.01 0.03 0.04 -0.03 12 1 -0.21 -0.04 0.07 0.28 0.00 -0.44 -0.02 -0.01 0.03 13 1 0.02 -0.17 -0.12 0.10 -0.25 -0.24 0.01 -0.10 -0.03 14 1 0.02 0.18 -0.12 0.10 0.25 -0.24 -0.01 -0.10 0.03 15 1 -0.21 0.04 0.07 0.28 0.00 -0.44 0.02 -0.01 -0.03 16 1 0.32 -0.15 -0.13 0.04 -0.03 -0.05 0.01 0.00 0.00 17 8 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.32 0.15 -0.13 0.04 0.03 -0.05 -0.01 0.00 0.00 20 1 -0.08 -0.24 0.11 0.09 0.15 -0.09 0.44 -0.21 0.08 21 1 -0.17 -0.30 0.07 0.07 0.11 -0.02 0.10 -0.24 -0.42 22 1 -0.09 0.24 0.11 0.09 -0.15 -0.09 -0.44 -0.21 -0.08 23 1 -0.17 0.31 0.07 0.07 -0.11 -0.02 -0.10 -0.24 0.42 49 50 51 A A A Frequencies -- 1661.3389 1685.1784 1721.5203 Red. masses -- 2.7370 1.2829 2.9304 Frc consts -- 4.4508 2.1465 5.1169 IR Inten -- 12.8524 4.9446 12.9222 Raman Activ -- 16.8723 18.4971 7.8442 Depolar (P) -- 0.5649 0.6603 0.7500 Depolar (U) -- 0.7220 0.7954 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.05 0.02 -0.03 -0.03 -0.09 0.07 0.16 2 6 -0.02 0.18 0.07 -0.01 0.07 0.03 0.08 -0.11 -0.17 3 6 -0.02 -0.18 0.07 -0.01 -0.07 0.03 -0.08 -0.11 0.17 4 6 0.02 0.07 -0.05 0.02 0.03 -0.03 0.09 0.07 -0.16 5 6 0.01 -0.17 -0.01 0.00 -0.05 -0.01 -0.01 0.00 0.00 6 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.17 -0.01 0.00 0.05 -0.01 0.01 0.00 0.00 10 6 -0.03 0.05 0.02 0.04 -0.01 -0.03 0.00 -0.01 -0.01 11 6 -0.03 -0.05 0.02 0.04 0.01 -0.03 0.00 -0.01 0.01 12 1 0.00 -0.07 -0.07 0.00 -0.04 -0.01 0.16 0.09 -0.20 13 1 0.05 -0.23 -0.17 0.01 -0.08 -0.06 -0.01 0.46 0.13 14 1 0.05 0.23 -0.17 0.01 0.08 -0.06 0.01 0.46 -0.13 15 1 0.00 0.07 -0.07 0.00 0.04 -0.01 -0.16 0.09 0.20 16 1 -0.12 0.07 0.15 -0.01 0.01 0.05 0.03 0.00 0.02 17 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.12 -0.07 0.15 -0.01 -0.01 0.05 -0.03 0.00 -0.02 20 1 0.26 -0.24 0.10 -0.47 0.15 -0.05 0.27 0.00 -0.03 21 1 0.03 -0.25 -0.29 -0.12 0.18 0.42 0.06 -0.06 -0.17 22 1 0.26 0.24 0.10 -0.47 -0.15 -0.05 -0.27 0.00 0.03 23 1 0.03 0.25 -0.29 -0.12 -0.18 0.42 -0.06 -0.06 0.17 52 53 54 A A A Frequencies -- 1980.0979 2064.6065 3203.9568 Red. masses -- 12.7500 12.3291 1.0681 Frc consts -- 29.4532 30.9639 6.4600 IR Inten -- 655.9969 253.3750 14.9405 Raman Activ -- 21.6541 81.5298 53.2364 Depolar (P) -- 0.7500 0.1511 0.7500 Depolar (U) -- 0.8571 0.2625 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 5 6 0.02 -0.06 -0.02 0.04 -0.05 -0.02 0.00 0.00 0.00 6 6 -0.24 0.51 0.15 -0.21 0.54 0.12 0.00 0.00 0.00 7 8 0.00 -0.02 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 8 6 0.24 0.51 -0.15 -0.20 -0.54 0.12 0.00 0.00 0.00 9 6 -0.02 -0.06 0.02 0.04 0.05 -0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.01 12 1 0.05 0.00 0.00 -0.04 -0.01 0.00 0.00 0.02 0.00 13 1 0.01 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 14 1 -0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 15 1 -0.05 0.00 0.00 -0.04 0.01 0.00 0.00 0.02 0.00 16 1 -0.06 0.09 0.05 -0.08 0.13 0.03 0.00 0.00 0.00 17 8 0.14 -0.34 -0.08 0.12 -0.31 -0.07 0.00 0.00 0.00 18 8 -0.14 -0.34 0.08 0.12 0.31 -0.07 0.00 0.00 0.00 19 1 0.06 0.09 -0.05 -0.08 -0.13 0.03 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.06 -0.19 21 1 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.58 -0.20 0.28 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.06 0.19 23 1 -0.01 0.01 0.01 -0.01 0.02 0.00 -0.58 -0.20 -0.28 55 56 57 A A A Frequencies -- 3223.0894 3245.7641 3268.1340 Red. masses -- 1.0643 1.0942 1.0987 Frc consts -- 6.5140 6.7916 6.9140 IR Inten -- 28.1924 8.5016 26.9722 Raman Activ -- 207.2352 32.5595 78.9302 Depolar (P) -- 0.1381 0.7500 0.7166 Depolar (U) -- 0.2427 0.8571 0.8349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.04 -0.02 0.00 -0.02 -0.01 -0.06 0.02 0.01 0.06 11 6 0.04 0.03 0.00 0.02 -0.01 0.06 0.02 -0.01 0.06 12 1 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 16 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 20 1 0.03 0.09 0.26 0.03 0.24 0.64 -0.03 -0.23 -0.61 21 1 -0.55 0.19 -0.27 0.16 -0.06 0.06 -0.23 0.09 -0.10 22 1 0.03 -0.09 0.26 -0.03 0.24 -0.64 -0.03 0.23 -0.61 23 1 -0.56 -0.19 -0.27 -0.16 -0.06 -0.06 -0.23 -0.09 -0.10 58 59 60 A A A Frequencies -- 3351.6435 3355.8806 3369.9715 Red. masses -- 1.0867 1.0884 1.0930 Frc consts -- 7.1926 7.2221 7.3133 IR Inten -- 0.6055 0.6205 5.4054 Raman Activ -- 18.0584 98.1597 28.5070 Depolar (P) -- 0.7497 0.5643 0.7500 Depolar (U) -- 0.8570 0.7215 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.01 -0.06 -0.01 0.00 -0.04 -0.01 2 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.04 3 6 -0.02 0.02 0.03 0.01 -0.01 -0.01 0.02 -0.02 -0.04 4 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 -0.04 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.08 0.54 0.04 0.10 0.64 0.05 0.07 0.43 0.04 13 1 -0.22 -0.21 0.31 -0.14 -0.14 0.20 0.28 0.27 -0.40 14 1 0.22 -0.22 -0.31 -0.13 0.13 0.19 -0.28 0.27 0.40 15 1 -0.09 0.55 -0.04 0.10 -0.63 0.05 -0.06 0.43 -0.04 16 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 20 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 21 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3384.8350 3454.5397 3472.9125 Red. masses -- 1.0979 1.0907 1.1004 Frc consts -- 7.4110 7.6687 7.8194 IR Inten -- 3.2185 0.5656 2.0871 Raman Activ -- 150.2112 43.0659 76.4544 Depolar (P) -- 0.1575 0.7494 0.1334 Depolar (U) -- 0.2721 0.8568 0.2354 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 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.03 0.04 -0.04 0.02 0.04 -0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.03 0.04 0.04 0.02 -0.04 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 -0.27 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 13 1 -0.33 -0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.33 0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 0.27 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 -0.28 -0.43 0.50 -0.27 -0.42 0.48 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.27 -0.41 -0.48 -0.28 0.43 0.50 20 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 21 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1459.452402016.503212683.68760 X 0.99983 0.00002 -0.01855 Y -0.00002 1.00000 -0.00004 Z 0.01855 0.00004 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05935 0.04295 0.03227 Rotational constants (GHZ): 1.23659 0.89499 0.67249 1 imaginary frequencies ignored. Zero-point vibrational energy 513179.7 (Joules/Mol) 122.65290 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.59 204.47 219.40 275.79 288.51 (Kelvin) 374.88 378.44 582.98 630.75 708.05 855.17 889.85 915.28 934.72 984.90 1150.63 1174.05 1197.05 1215.13 1240.36 1275.98 1341.16 1371.01 1382.62 1383.90 1458.86 1543.18 1544.35 1590.59 1611.24 1652.27 1675.37 1679.31 1700.44 1706.33 1872.95 1885.45 1906.21 1988.31 2030.86 2057.51 2096.34 2183.01 2205.88 2228.63 2311.54 2378.58 2390.29 2424.59 2476.88 2848.92 2970.50 4609.77 4637.30 4669.92 4702.11 4822.26 4828.36 4848.63 4870.02 4970.31 4996.74 Zero-point correction= 0.195460 (Hartree/Particle) Thermal correction to Energy= 0.204886 Thermal correction to Enthalpy= 0.205830 Thermal correction to Gibbs Free Energy= 0.160232 Sum of electronic and zero-point Energies= -605.414908 Sum of electronic and thermal Energies= -605.405482 Sum of electronic and thermal Enthalpies= -605.404538 Sum of electronic and thermal Free Energies= -605.450136 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.568 36.966 95.969 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.447 Vibrational 126.790 31.004 24.084 Vibration 1 0.597 1.971 4.298 Vibration 2 0.616 1.911 2.775 Vibration 3 0.619 1.900 2.641 Vibration 4 0.634 1.851 2.212 Vibration 5 0.638 1.839 2.128 Vibration 6 0.669 1.745 1.658 Vibration 7 0.670 1.741 1.642 Vibration 8 0.770 1.459 0.944 Vibration 9 0.799 1.386 0.832 Vibration 10 0.848 1.267 0.678 Vibration 11 0.952 1.044 0.459 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.198834D-73 -73.701509 -169.703997 Total V=0 0.159802D+17 16.203582 37.310127 Vib (Bot) 0.211626D-87 -87.674432 -201.877840 Vib (Bot) 1 0.317260D+01 0.501415 1.154551 Vib (Bot) 2 0.142997D+01 0.155327 0.357653 Vib (Bot) 3 0.132877D+01 0.123451 0.284257 Vib (Bot) 4 0.104348D+01 0.018486 0.042565 Vib (Bot) 5 0.994175D+00 -0.002537 -0.005842 Vib (Bot) 6 0.745242D+00 -0.127702 -0.294046 Vib (Bot) 7 0.737335D+00 -0.132335 -0.304713 Vib (Bot) 8 0.438200D+00 -0.358327 -0.825079 Vib (Bot) 9 0.394833D+00 -0.403587 -0.929293 Vib (Bot) 10 0.336295D+00 -0.473280 -1.089767 Vib (Bot) 11 0.252673D+00 -0.597442 -1.375660 Vib (Bot) 12 0.236832D+00 -0.625559 -1.440402 Vib (V=0) 0.170083D+03 2.230660 5.136284 Vib (V=0) 1 0.371176D+01 0.569580 1.311506 Vib (V=0) 2 0.201486D+01 0.304246 0.700552 Vib (V=0) 3 0.191973D+01 0.283241 0.652186 Vib (V=0) 4 0.165709D+01 0.219346 0.505063 Vib (V=0) 5 0.161283D+01 0.207588 0.477988 Vib (V=0) 6 0.139743D+01 0.145331 0.334637 Vib (V=0) 7 0.139088D+01 0.143289 0.329935 Vib (V=0) 8 0.116485D+01 0.066268 0.152588 Vib (V=0) 9 0.113710D+01 0.055798 0.128479 Vib (V=0) 10 0.110257D+01 0.042407 0.097646 Vib (V=0) 11 0.106022D+01 0.025395 0.058474 Vib (V=0) 12 0.105325D+01 0.022533 0.051884 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100602D+07 6.002607 13.821513 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088438 -0.000044269 -0.000077710 2 6 -0.000026580 -0.000042051 0.000040742 3 6 -0.000017639 0.000048159 0.000027579 4 6 0.000058417 -0.000006397 -0.000077697 5 6 0.000013289 -0.000008847 -0.000049662 6 6 -0.000028874 0.000055458 -0.000019606 7 8 0.000003287 0.000006449 0.000042085 8 6 -0.000009642 -0.000057314 0.000006774 9 6 -0.000079828 0.000072133 0.000044537 10 6 0.000000027 0.000003553 0.000016399 11 6 -0.000003279 0.000004897 0.000009222 12 1 0.000006091 -0.000001446 -0.000001153 13 1 0.000001712 -0.000000414 -0.000001840 14 1 0.000006151 0.000000824 -0.000001101 15 1 0.000017730 0.000003777 -0.000007774 16 1 -0.000054482 -0.000015917 0.000053711 17 8 0.000009725 0.000013375 0.000011930 18 8 0.000024786 -0.000024859 -0.000007060 19 1 -0.000008216 0.000003282 -0.000009886 20 1 -0.000004767 -0.000007071 -0.000000046 21 1 0.000004205 0.000006310 -0.000004875 22 1 -0.000001969 -0.000004642 0.000001288 23 1 0.000001417 -0.000004990 0.000004143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088438 RMS 0.000031333 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063745 RMS 0.000011703 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 --- -0.03695 0.00096 0.00372 0.00873 0.01018 Eigenvalues --- 0.01086 0.01283 0.01570 0.01652 0.01895 Eigenvalues --- 0.01990 0.02095 0.02166 0.02334 0.02822 Eigenvalues --- 0.02973 0.03367 0.03634 0.03864 0.04159 Eigenvalues --- 0.04381 0.04619 0.04708 0.04983 0.05150 Eigenvalues --- 0.05642 0.06252 0.06839 0.07912 0.08146 Eigenvalues --- 0.09303 0.10635 0.11205 0.13717 0.14065 Eigenvalues --- 0.14990 0.15975 0.17812 0.19331 0.23226 Eigenvalues --- 0.24688 0.26392 0.27595 0.27993 0.30102 Eigenvalues --- 0.32803 0.33810 0.35788 0.36425 0.36646 Eigenvalues --- 0.36897 0.37314 0.37878 0.39780 0.39796 Eigenvalues --- 0.40050 0.40126 0.42177 0.46560 0.47554 Eigenvalues --- 0.51032 1.01387 1.02640 Eigenvectors required to have negative eigenvalues: R2 R9 R12 D75 D3 1 0.52675 0.45824 0.23748 -0.14574 -0.14212 D16 D72 D4 D66 D30 1 0.13648 0.12909 -0.12827 0.12673 0.12582 Angle between quadratic step and forces= 77.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053754 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59043 0.00003 0.00000 -0.00008 -0.00008 2.59034 R2 4.21633 -0.00006 0.00000 -0.00039 -0.00039 4.21595 R3 2.86805 0.00000 0.00000 -0.00001 -0.00001 2.86804 R4 2.02960 0.00000 0.00000 0.00001 0.00001 2.02961 R5 2.63826 -0.00005 0.00000 0.00016 0.00016 2.63842 R6 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R7 2.59052 0.00002 0.00000 -0.00017 -0.00017 2.59034 R8 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R9 4.21436 -0.00004 0.00000 0.00159 0.00159 4.21595 R10 2.86815 -0.00001 0.00000 -0.00011 -0.00011 2.86804 R11 2.02963 0.00000 0.00000 -0.00001 -0.00001 2.02961 R12 4.65082 -0.00005 0.00000 -0.00091 -0.00091 4.64991 R13 2.79837 -0.00001 0.00000 -0.00012 -0.00012 2.79825 R14 2.58947 -0.00001 0.00000 -0.00022 -0.00022 2.58926 R15 2.01282 0.00000 0.00000 -0.00011 -0.00011 2.01271 R16 2.63448 -0.00002 0.00000 0.00002 0.00002 2.63450 R17 2.25204 -0.00001 0.00000 0.00001 0.00001 2.25205 R18 2.63464 -0.00003 0.00000 -0.00014 -0.00014 2.63450 R19 2.79814 0.00001 0.00000 0.00012 0.00012 2.79825 R20 2.25207 -0.00002 0.00000 -0.00002 -0.00002 2.25205 R21 2.01270 0.00001 0.00000 0.00001 0.00001 2.01271 R22 5.22788 -0.00002 0.00000 -0.00159 -0.00159 5.22629 R23 2.94829 0.00001 0.00000 0.00002 0.00002 2.94831 R24 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R25 2.05033 0.00000 0.00000 -0.00001 -0.00001 2.05031 R26 2.04406 0.00000 0.00000 0.00001 0.00001 2.04407 R27 2.05031 0.00000 0.00000 0.00001 0.00001 2.05031 A1 1.70889 0.00001 0.00000 0.00022 0.00022 1.70911 A2 2.09673 0.00000 0.00000 0.00007 0.00007 2.09679 A3 2.07995 0.00000 0.00000 0.00000 0.00000 2.07995 A4 1.63884 0.00001 0.00000 -0.00004 -0.00004 1.63880 A5 1.71739 -0.00001 0.00000 -0.00021 -0.00021 1.71718 A6 2.03524 0.00000 0.00000 -0.00005 -0.00005 2.03519 A7 2.07491 0.00000 0.00000 -0.00002 -0.00002 2.07489 A8 2.09491 0.00000 0.00000 -0.00001 -0.00001 2.09490 A9 2.08575 0.00000 0.00000 -0.00005 -0.00005 2.08570 A10 2.07486 0.00000 0.00000 0.00003 0.00003 2.07489 A11 2.08578 0.00000 0.00000 -0.00009 -0.00009 2.08570 A12 2.09489 0.00000 0.00000 0.00002 0.00002 2.09490 A13 1.70926 0.00000 0.00000 -0.00015 -0.00015 1.70911 A14 2.09684 0.00000 0.00000 -0.00004 -0.00004 2.09679 A15 2.07982 0.00000 0.00000 0.00013 0.00013 2.07995 A16 2.15481 0.00001 0.00000 -0.00007 -0.00007 2.15474 A17 1.63893 0.00000 0.00000 -0.00013 -0.00013 1.63880 A18 1.71759 0.00000 0.00000 -0.00041 -0.00041 1.71718 A19 2.03500 0.00000 0.00000 0.00019 0.00019 2.03519 A20 1.44183 0.00000 0.00000 -0.00028 -0.00028 1.44155 A21 1.44911 -0.00001 0.00000 -0.00026 -0.00026 1.44885 A22 1.64839 0.00000 0.00000 -0.00077 -0.00077 1.64762 A23 1.87822 0.00000 0.00000 0.00000 0.00000 1.87822 A24 1.56006 -0.00001 0.00000 -0.00126 -0.00126 1.55880 A25 1.88789 -0.00002 0.00000 0.00008 0.00008 1.88798 A26 2.10289 0.00001 0.00000 0.00017 0.00017 2.10306 A27 2.21493 0.00001 0.00000 0.00061 0.00061 2.21554 A28 1.85206 0.00004 0.00000 0.00006 0.00006 1.85212 A29 2.29246 0.00000 0.00000 0.00006 0.00006 2.29252 A30 2.13861 -0.00004 0.00000 -0.00011 -0.00011 2.13850 A31 1.93241 -0.00003 0.00000 -0.00017 -0.00017 1.93225 A32 1.85203 0.00003 0.00000 0.00010 0.00010 1.85212 A33 2.13852 -0.00003 0.00000 -0.00002 -0.00002 2.13850 A34 2.29259 0.00001 0.00000 -0.00007 -0.00007 2.29252 A35 1.87824 0.00000 0.00000 -0.00002 -0.00002 1.87822 A36 1.64725 0.00001 0.00000 0.00037 0.00037 1.64762 A37 1.55917 0.00000 0.00000 -0.00037 -0.00037 1.55880 A38 1.88811 -0.00001 0.00000 -0.00013 -0.00013 1.88798 A39 2.21545 0.00000 0.00000 0.00009 0.00009 2.21554 A40 1.74733 0.00000 0.00000 -0.00063 -0.00063 1.74670 A41 2.10298 0.00001 0.00000 0.00008 0.00008 2.10306 A42 2.44550 0.00002 0.00000 0.00087 0.00087 2.44637 A43 0.94324 0.00000 0.00000 -0.00003 -0.00003 0.94321 A44 1.96298 -0.00001 0.00000 0.00002 0.00002 1.96300 A45 1.93116 0.00000 0.00000 0.00006 0.00006 1.93122 A46 1.86468 0.00000 0.00000 0.00002 0.00002 1.86469 A47 1.93871 0.00000 0.00000 -0.00006 -0.00006 1.93864 A48 1.89844 0.00001 0.00000 0.00003 0.00003 1.89847 A49 1.86330 -0.00001 0.00000 -0.00007 -0.00007 1.86323 A50 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A51 1.93118 0.00000 0.00000 0.00004 0.00004 1.93122 A52 1.86478 -0.00001 0.00000 -0.00009 -0.00009 1.86469 A53 1.93864 0.00000 0.00000 0.00000 0.00000 1.93864 A54 1.89843 0.00001 0.00000 0.00004 0.00004 1.89847 A55 1.86325 0.00000 0.00000 -0.00002 -0.00002 1.86323 A56 1.13398 0.00000 0.00000 0.00120 0.00120 1.13517 A57 1.38913 -0.00001 0.00000 0.00052 0.00052 1.38964 D1 -1.13101 0.00000 0.00000 -0.00004 -0.00004 -1.13105 D2 1.75912 -0.00001 0.00000 -0.00040 -0.00040 1.75872 D3 0.60053 0.00002 0.00000 0.00005 0.00005 0.60058 D4 -2.79253 0.00001 0.00000 -0.00031 -0.00031 -2.79284 D5 -2.95085 0.00001 0.00000 0.00007 0.00007 -2.95078 D6 -0.06073 0.00000 0.00000 -0.00029 -0.00029 -0.06102 D7 0.98083 0.00000 0.00000 0.00057 0.00057 0.98140 D8 -0.95036 0.00001 0.00000 0.00058 0.00058 -0.94978 D9 -3.05407 0.00000 0.00000 0.00051 0.00051 -3.05356 D10 -1.13388 0.00000 0.00000 0.00047 0.00047 -1.13340 D11 -3.06507 0.00001 0.00000 0.00048 0.00048 -3.06459 D12 1.11440 0.00000 0.00000 0.00042 0.00042 1.11482 D13 3.09612 0.00000 0.00000 0.00057 0.00057 3.09669 D14 1.16493 0.00001 0.00000 0.00058 0.00058 1.16551 D15 -0.93879 0.00000 0.00000 0.00052 0.00052 -0.93827 D16 -0.56584 -0.00001 0.00000 0.00075 0.00075 -0.56509 D17 -2.74532 -0.00001 0.00000 0.00077 0.00077 -2.74455 D18 1.51593 -0.00001 0.00000 0.00082 0.00082 1.51674 D19 1.20539 0.00000 0.00000 0.00099 0.00099 1.20639 D20 -0.97409 0.00000 0.00000 0.00101 0.00101 -0.97307 D21 -2.99602 0.00001 0.00000 0.00106 0.00106 -2.99497 D22 2.97540 0.00000 0.00000 0.00073 0.00073 2.97613 D23 0.79592 0.00000 0.00000 0.00075 0.00075 0.79667 D24 -1.22601 0.00000 0.00000 0.00079 0.00079 -1.22522 D25 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00000 D26 2.89183 -0.00001 0.00000 -0.00071 -0.00071 2.89112 D27 -2.89093 0.00001 0.00000 -0.00018 -0.00018 -2.89112 D28 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D29 1.13111 -0.00001 0.00000 -0.00007 -0.00007 1.13105 D30 -0.60077 -0.00001 0.00000 0.00019 0.00019 -0.60058 D31 2.95139 -0.00001 0.00000 -0.00061 -0.00061 2.95078 D32 1.17697 -0.00001 0.00000 -0.00029 -0.00029 1.17668 D33 -1.75884 0.00000 0.00000 0.00012 0.00012 -1.75872 D34 2.79246 0.00000 0.00000 0.00038 0.00038 2.79284 D35 0.06143 0.00000 0.00000 -0.00042 -0.00042 0.06102 D36 -1.71298 0.00000 0.00000 -0.00011 -0.00011 -1.71309 D37 0.94938 -0.00001 0.00000 0.00041 0.00041 0.94978 D38 -0.98201 0.00001 0.00000 0.00060 0.00060 -0.98140 D39 3.05311 0.00000 0.00000 0.00045 0.00045 3.05356 D40 3.06428 -0.00001 0.00000 0.00031 0.00031 3.06459 D41 1.13290 0.00001 0.00000 0.00051 0.00051 1.13340 D42 -1.11518 -0.00001 0.00000 0.00035 0.00035 -1.11482 D43 -1.16592 -0.00001 0.00000 0.00042 0.00042 -1.16551 D44 -3.09730 0.00001 0.00000 0.00062 0.00062 -3.09669 D45 0.93781 0.00000 0.00000 0.00046 0.00046 0.93827 D46 0.56445 0.00001 0.00000 0.00064 0.00064 0.56509 D47 2.74386 0.00001 0.00000 0.00068 0.00068 2.74455 D48 -1.51738 0.00000 0.00000 0.00064 0.00064 -1.51675 D49 -1.20728 0.00001 0.00000 0.00090 0.00090 -1.20639 D50 0.97213 0.00000 0.00000 0.00095 0.00095 0.97307 D51 2.99407 0.00000 0.00000 0.00090 0.00090 2.99497 D52 -2.97753 0.00001 0.00000 0.00140 0.00140 -2.97613 D53 -0.79812 0.00001 0.00000 0.00144 0.00144 -0.79667 D54 1.22383 0.00000 0.00000 0.00140 0.00140 1.22522 D55 -1.60995 0.00000 0.00000 0.00090 0.00090 -1.60905 D56 0.56946 0.00000 0.00000 0.00095 0.00095 0.57041 D57 2.59140 0.00000 0.00000 0.00090 0.00090 2.59231 D58 -0.10510 -0.00001 0.00000 0.00054 0.00054 -0.10457 D59 2.01394 -0.00001 0.00000 0.00027 0.00027 2.01421 D60 -2.20838 0.00000 0.00000 0.00058 0.00058 -2.20780 D61 -1.83528 0.00000 0.00000 0.00006 0.00006 -1.83523 D62 1.29555 0.00000 0.00000 0.00011 0.00011 1.29567 D63 0.08771 0.00000 0.00000 -0.00022 -0.00022 0.08749 D64 -3.06464 0.00000 0.00000 -0.00017 -0.00017 -3.06480 D65 2.84382 0.00001 0.00000 0.00196 0.00196 2.84578 D66 -0.30853 0.00001 0.00000 0.00202 0.00202 -0.30651 D67 0.00065 0.00000 0.00000 -0.00065 -0.00065 0.00000 D68 1.76120 0.00000 0.00000 -0.00029 -0.00029 1.76091 D69 -1.79549 0.00000 0.00000 -0.00019 -0.00019 -1.79567 D70 -1.76109 0.00000 0.00000 0.00018 0.00018 -1.76091 D71 -0.00054 0.00001 0.00000 0.00054 0.00054 0.00000 D72 2.72595 0.00000 0.00000 0.00065 0.00065 2.72660 D73 -2.64512 0.00000 0.00000 0.00006 0.00006 -2.64506 D74 1.79772 -0.00001 0.00000 -0.00205 -0.00205 1.79567 D75 -2.72491 0.00000 0.00000 -0.00169 -0.00169 -2.72660 D76 0.00158 -0.00001 0.00000 -0.00158 -0.00158 0.00000 D77 0.91369 -0.00001 0.00000 -0.00217 -0.00217 0.91152 D78 1.65454 -0.00001 0.00000 -0.00163 -0.00163 1.65290 D79 -1.95023 0.00000 0.00000 0.00084 0.00084 -1.94939 D80 -0.14635 0.00000 0.00000 -0.00020 -0.00020 -0.14656 D81 3.00482 0.00000 0.00000 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AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 01 11:10:12 2013.